# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_lrepw134_1_240_00
_database_code_depnum_ccdc_archive 'CCDC 1920753'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_lrepw134_1_240_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        189 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
# end Validation Reply Form
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, H1.3 S0.66'
_chemical_formula_sum            'C80 H145.30 Cr8 F8 O32 S0.67'
_chemical_formula_weight         2208.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H146S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.7389(9)
_cell_length_b                   16.5853(4)
_cell_length_c                   44.6977(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.333(3)
_cell_angle_gamma                90
_cell_volume                     23988.3(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21619
_cell_measurement_temperature    239.98(10)
_cell_measurement_theta_max      27.5710
_cell_measurement_theta_min      1.8850
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9248
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            69870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.698
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      239.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 106.00   1.00   12.00    --   19.30  43.00 -90.00   40
  2  ω    -70.00 107.00   1.00   12.00    --   19.30  57.00-120.00  177
  3  ω    -51.00 -17.00   1.00   12.00    --   19.30  60.00 120.00   34
  4  ω    -35.00  56.00   1.00   12.00    --   19.30  43.00 -90.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0084067000
_diffrn_orient_matrix_UB_12      -0.0122866000
_diffrn_orient_matrix_UB_13      -0.0163004000
_diffrn_orient_matrix_UB_21      0.0081291000
_diffrn_orient_matrix_UB_22      0.0352051000
_diffrn_orient_matrix_UB_23      -0.0045560000
_diffrn_orient_matrix_UB_31      0.0185475000
_diffrn_orient_matrix_UB_32      -0.0209332000
_diffrn_orient_matrix_UB_33      0.0019451000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19321
_reflns_number_total             25333
_reflns_odcompleteness_completeness 88.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.67
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1484
_refine_ls_number_reflns         25333
_refine_ls_number_restraints     804
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+53.6695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          
'Pivalates ligands are described as disordered over two orientations; with carbon atoms modelled using SADI and DFIX bond distance restrain command. The atomic displacement parameters (adp) of the pivalate ligands have been restrained using RIGU. Higher angle data was collected to allow a diffraction limit of 0.5 Angstroms, thus having a better accuracy of the hydrogen atoms position. Sulphur atom has 3 evenly distributed Q-peaks around itself, thus H2S molecule was modelled over three equal positions. Sulphur and hydrogen atoms were modelled using SADI and DFIX bond distance restrain commands. The occupancy of the hydrogen atoms around sulphur was set to two-thirds of the sulphur occupancy so it adds up to H2S molecule.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All H(H) groups, All C(H,H,H) groups
2. Restrained distances
 S1-H1B = S1-H1A
 1.34 with sigma of 0.02
 S1-H1C
 1.34 with sigma of 0.02
 C13-C11 \\sim C13-C15 \\sim C11-C15 \\sim C16-C14 \\sim C16-C12 \\sim C14-C12
 with sigma of 0.004
 C10-C9 \\sim C10-C13 \\sim C10-C11 \\sim C10-C15 \\sim C10-C16 \\sim C10-C14
\\sim C10-C12
 with sigma of 0.002
 C39-C37 \\sim C39-C41 \\sim C37-C41 \\sim C40-C42 \\sim C40-C38 \\sim C42-C38
 with sigma of 0.004
 C36-C35 \\sim C36-C39 \\sim C36-C37 \\sim C36-C41 \\sim C36-C40 \\sim C36-C42
\\sim C36-C38
 with sigma of 0.002
 C68-C70 \\sim C68-C66 \\sim C70-C66 \\sim C71-C67 \\sim C71-C69 \\sim C67-C69
 with sigma of 0.004
 C65-C64 \\sim C65-C68 \\sim C65-C70 \\sim C65-C66 \\sim C65-C71 \\sim C65-C67
\\sim C65-C69
 with sigma of 0.002
 C104-C100 \\sim C100-C102 \\sim C103-C99 \\sim C101-C99
 with sigma of 0.004
 C98-C97 \\sim C98-C104 \\sim C98-C100 \\sim C98-C102 \\sim C98-C103 \\sim
C98-C101 \\sim C98-C99
 with sigma of 0.002
 C6-C8 \\sim C6-C4 \\sim C8-C4 \\sim C3-C7 \\sim C3-C5 \\sim C7-C5
 with sigma of 0.004
 C2-C1 \\sim C2-C6 \\sim C2-C8 \\sim C2-C4 \\sim C2-C3 \\sim C2-C7 \\sim C2-C5
 with sigma of 0.002
 C31-C33 \\sim C31-C29 \\sim C33-C29 \\sim C34-C32 \\sim C34-C30 \\sim C32-C30
 with sigma of 0.004
 C28-C27 \\sim C28-C31 \\sim C28-C33 \\sim C28-C29 \\sim C28-C34 \\sim C28-C32
\\sim C28-C30
 with sigma of 0.002
 C47-C49 \\sim C47-C45 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C48-C46
 with sigma of 0.004
 C44-C43 \\sim C44-C47 \\sim C44-C49 \\sim C44-C45 \\sim C44-C50 \\sim C44-C48
\\sim C44-C46
 with sigma of 0.002
 C61-C59 \\sim C61-C63 \\sim C59-C63 \\sim C58-C60 \\sim C58-C62 \\sim C60-C62
 with sigma of 0.004
 C57-C56 \\sim C57-C61 \\sim C57-C59 \\sim C57-C63 \\sim C57-C58 \\sim C57-C60
\\sim C57-C62
 with sigma of 0.002
 C75-C77 \\sim C75-C79 \\sim C77-C79 \\sim C74-C78 \\sim C74-C76 \\sim C78-C76
 with sigma of 0.004
 C73-C72 \\sim C73-C75 \\sim C73-C77 \\sim C73-C79 \\sim C73-C74 \\sim C73-C78
\\sim C73-C76
 with sigma of 0.002
 C92-C93 \\sim C92-C96 \\sim C93-C96 \\sim C94-C91 \\sim C94-C95 \\sim C91-C95
 with sigma of 0.004
 C90-C89 \\sim C90-C92 \\sim C90-C93 \\sim C90-C96 \\sim C90-C94 \\sim C90-C91
\\sim C90-C95
 with sigma of 0.002
 C86-C88 \\sim C86-C84 \\sim C88-C84 \\sim C85-C83 \\sim C85-C87 \\sim C83-C87
 with sigma of 0.004
 C81-C80 \\sim C81-C86 \\sim C81-C88 \\sim C81-C84 \\sim C81-C85 \\sim C81-C83
\\sim C81-C87
 with sigma of 0.002
3. Rigid body (RIGU) restrains
 C10, C11, C13, C15, C12, C14, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41, C38, C40, C42
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C65, C66, C68, C70, C67, C69, C71
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C98, C100, C102, C104, C99, C101, C103
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C4, C6, C8, C3, C5, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C29, C31, C33, C30, C32, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C45, C47, C49, C46, C48, C50
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C59, C61, C63, C58, C60, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C75, C77, C79, C74, C76, C78
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C90, C92, C93, C96, C91, C94, C95
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C81, C84, C86, C88, C83, C85, C87
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C23, C24, C25, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(1)
 Sof(C11)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(2)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=1-FVAR(3)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(3)
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C101)=Sof(H10S)=Sof(H10T)=
 Sof(H10U)=Sof(C103)=Sof(H10V)=Sof(H10W)=Sof(H10X)=1-FVAR(4)
 Sof(C100)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C102)=Sof(H10M)=Sof(H10N)=
 Sof(H10O)=Sof(C104)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=FVAR(4)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(5)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(5)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(6)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(6)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(7)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(7)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=1-FVAR(8)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(8)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=1-FVAR(9)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(9)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(10)
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(10)
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=1-FVAR(11)
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=FVAR(11)
 Fixed Sof: H1A(0.43333) H1B(0.43333) H1C(0.43333)
5.a Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C53(H53A,H53B,H53C), C55(H55A,
 H55B,H55C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C11(H11J,H11K,H11L), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C59(H59A,H59B,
 H59C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C), C70(H70A,H70B,H70C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C),
 C79(H79A,H79B,H79C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C88(H88A,H88B,
 H88C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C96(H96A,H96B,H96C),
 C100(H10J,H10K,H10L), C102(H10M,H10N,H10O), C104(H10P,H10Q,H10R), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C),
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C71(H71A,
 H71B,H71C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C),
 C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C91(H91A,H91B,
 H91C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C99(H99A,H99B,H99C),
 C101(H10S,H10T,H10U), C103(H10V,H10W,H10X)
5.b Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.65898(2) 0.48662(3) 0.64205(2) 0.03222(11) Uani 1 1 d . . . . .
Cr2 Cr 0.69768(2) 0.61937(3) 0.60363(2) 0.03390(11) Uani 1 1 d . . . . .
Cr3 Cr 0.68798(2) 0.81909(3) 0.59045(2) 0.03628(11) Uani 1 1 d . . . . .
Cr4 Cr 0.61253(2) 0.95188(3) 0.58550(2) 0.03454(11) Uani 1 1 d . . . . .
Cr5 Cr 0.53008(2) 0.94805(3) 0.60898(2) 0.03839(12) Uani 1 1 d . . . . .
Cr6 Cr 0.48164(2) 0.80951(3) 0.63818(2) 0.04030(12) Uani 1 1 d . . . . .
Cr7 Cr 0.49824(2) 0.61373(3) 0.65903(2) 0.03870(12) Uani 1 1 d . . . . .
Cr8 Cr 0.57469(2) 0.48270(3) 0.66349(2) 0.03092(10) Uani 1 1 d . . . . .
F1 F 0.65369(4) 0.57768(9) 0.61466(4) 0.0339(3) Uani 1 1 d . . . . .
F2 F 0.68425(5) 0.72503(9) 0.61370(4) 0.0359(4) Uani 1 1 d . . . . .
F3 F 0.63218(5) 0.84487(9) 0.58421(4) 0.0342(3) Uani 1 1 d . . . . .
F4 F 0.58461(5) 0.91551(9) 0.61300(4) 0.0357(3) Uani 1 1 d . . . . .
F5 F 0.51461(5) 0.83937(9) 0.61397(4) 0.0349(3) Uani 1 1 d . . . . .
F6 F 0.51702(5) 0.72010(9) 0.65577(4) 0.0363(4) Uani 1 1 d . . . . .
F7 F 0.53994(5) 0.57275(9) 0.64495(4) 0.0352(3) Uani 1 1 d . . . . .
F8 F 0.62077(5) 0.53620(9) 0.65846(4) 0.0332(3) Uani 1 1 d . . . . .
O1 O 0.69614(7) 0.42978(13) 0.62550(6) 0.0502(6) Uani 1 1 d . . . . .
O2 O 0.71129(7) 0.51222(13) 0.59215(6) 0.0519(6) Uani 1 1 d . . . . .
O3 O 0.70522(7) 0.53862(15) 0.67560(5) 0.0512(6) Uani 1 1 d . . . . .
O4 O 0.73610(6) 0.60787(14) 0.64784(5) 0.0463(5) Uani 1 1 d . . . . .
O5 O 0.74412(7) 0.65894(13) 0.59313(6) 0.0478(5) Uani 1 1 d . . . . .
O6 O 0.74520(7) 0.79300(13) 0.59717(6) 0.0524(6) Uani 1 1 d . . . . .
O7 O 0.66052(7) 0.63179(13) 0.55904(5) 0.0454(5) Uani 1 1 d . . . . .
O8 O 0.66842(7) 0.76130(13) 0.54928(5) 0.0445(5) Uani 1 1 d . . . . .
O9 O 0.69476(7) 0.91402(14) 0.56712(6) 0.0542(6) Uani 1 1 d . . . . .
O10 O 0.63945(8) 0.99172(14) 0.55680(6) 0.0524(6) Uani 1 1 d . . . . .
O11 O 0.70816(7) 0.88060(13) 0.63038(6) 0.0502(6) Uani 1 1 d . . . . .
O12 O 0.66161(7) 0.97791(13) 0.62309(5) 0.0480(5) Uani 1 1 d . . . . .
O13 O 0.59497(7) 1.06278(12) 0.58707(6) 0.0508(6) Uani 1 1 d . . . . .
O14 O 0.54413(9) 1.06024(13) 0.60562(7) 0.0630(7) Uani 1 1 d . . . . .
O15 O 0.56442(7) 0.92377(14) 0.54783(5) 0.0449(5) Uani 1 1 d . . . . .
O16 O 0.51048(7) 0.92775(15) 0.56305(5) 0.0499(6) Uani 1 1 d . . . . .
O17 O 0.47547(8) 0.98900(14) 0.60359(7) 0.0646(7) Uani 1 1 d . . . . .
O18 O 0.44337(8) 0.89869(16) 0.62146(8) 0.0748(9) Uani 1 1 d . . . . .
O19 O 0.54898(8) 0.96421(15) 0.65538(6) 0.0583(6) Uani 1 1 d . . . . .
O20 O 0.51536(9) 0.87641(14) 0.67395(6) 0.0593(7) Uani 1 1 d . . . . .
O21 O 0.44764(9) 0.78240(15) 0.66309(7) 0.0700(8) Uani 1 1 d . . . . .
O22 O 0.45602(8) 0.65323(15) 0.67441(7) 0.0617(7) Uani 1 1 d . . . . .
O23 O 0.44573(7) 0.74541(15) 0.60227(6) 0.0578(6) Uani 1 1 d . . . . .
O24 O 0.45869(7) 0.61684(14) 0.61457(6) 0.0596(7) Uani 1 1 d . . . . .
O25 O 0.47768(7) 0.50543(14) 0.66183(7) 0.0639(7) Uani 1 1 d . . . . .
O26 O 0.52954(6) 0.42135(13) 0.66798(6) 0.0470(5) Uani 1 1 d . . . . .
O27 O 0.53625(7) 0.60977(14) 0.70369(5) 0.0493(6) Uani 1 1 d . . . . .
O28 O 0.58920(6) 0.53041(14) 0.70626(5) 0.0444(5) Uani 1 1 d . . . . .
O29 O 0.61013(6) 0.39210(12) 0.68440(5) 0.0415(5) Uani 1 1 d . . . . .
O30 O 0.66603(6) 0.39609(13) 0.67128(5) 0.0449(5) Uani 1 1 d . . . . .
O31 O 0.55751(6) 0.44237(12) 0.61932(5) 0.0379(5) Uani 1 1 d . . . . .
O32 O 0.61311(6) 0.44142(12) 0.60611(5) 0.0383(5) Uani 1 1 d . . . . .
C1 C 0.71054(10) 0.44440(18) 0.60423(9) 0.0470(8) Uani 1 1 d D . . . .
C2 C 0.72812(14) 0.3741(2) 0.59139(12) 0.0956(14) Uani 1 1 d D U . . .
C9 C 0.73328(10) 0.5825(2) 0.67319(8) 0.0552(9) Uani 1 1 d D . . . .
C10 C 0.76743(15) 0.6054(4) 0.70455(10) 0.140(2) Uani 1 1 d D U . . .
C17 C 0.76101(10) 0.7266(2) 0.59524(8) 0.0460(7) Uani 1 1 d . . . . .
C18 C 0.80512(11) 0.7295(2) 0.59552(12) 0.0686(11) Uani 1 1 d . . . . .
C19 C 0.82029(15) 0.6453(3) 0.59200(17) 0.111(2) Uani 1 1 d . . . . .
H19A H 0.8028 0.6225 0.5719 0.167 Uiso 1 1 calc R . . . .
H19B H 0.8481 0.6484 0.5925 0.167 Uiso 1 1 calc R . . . .
H19C H 0.8196 0.6120 0.6094 0.167 Uiso 1 1 calc R . . . .
C20 C 0.80448(18) 0.7840(4) 0.56788(17) 0.122(2) Uani 1 1 d . . . . .
H20A H 0.7874 0.7602 0.5479 0.183 Uiso 1 1 calc R . . . .
H20B H 0.7936 0.8358 0.5702 0.183 Uiso 1 1 calc R . . . .
H20C H 0.8321 0.7902 0.5682 0.183 Uiso 1 1 calc R . . . .
C21 C 0.83218(13) 0.7673(3) 0.62702(14) 0.1028(18) Uani 1 1 d . . . . .
H21A H 0.8221 0.8203 0.6288 0.154 Uiso 1 1 calc R . . . .
H21B H 0.8315 0.7346 0.6445 0.154 Uiso 1 1 calc R . . . .
H21C H 0.8601 0.7710 0.6277 0.154 Uiso 1 1 calc R . . . .
C22 C 0.65662(9) 0.69089(19) 0.54048(7) 0.0399(7) Uani 1 1 d . . . . .
C23 C 0.63782(13) 0.6742(3) 0.50479(8) 0.0629(9) Uani 1 1 d . U . . .
C24 C 0.6704(2) 0.6268(4) 0.49685(13) 0.123(2) Uani 1 1 d . U . . .
H24A H 0.6948 0.6592 0.5014 0.184 Uiso 1 1 calc R . . . .
H24B H 0.6772 0.5786 0.5096 0.184 Uiso 1 1 calc R . . . .
H24C H 0.6599 0.6126 0.4745 0.184 Uiso 1 1 calc R . . . .
C25 C 0.62834(19) 0.7508(3) 0.48534(11) 0.0999(16) Uani 1 1 d . U . . .
H25A H 0.6530 0.7825 0.4906 0.150 Uiso 1 1 calc R . . . .
H25B H 0.6182 0.7377 0.4629 0.150 Uiso 1 1 calc R . . . .
H25C H 0.6077 0.7809 0.4902 0.150 Uiso 1 1 calc R . . . .
C26 C 0.6002(2) 0.6225(4) 0.49746(13) 0.131(2) Uani 1 1 d . U . . .
H26A H 0.6072 0.5743 0.5102 0.197 Uiso 1 1 calc R . . . .
H26B H 0.5793 0.6516 0.5024 0.197 Uiso 1 1 calc R . . . .
H26C H 0.5898 0.6084 0.4751 0.197 Uiso 1 1 calc R . . . .
C27 C 0.67296(11) 0.97358(19) 0.55427(8) 0.0454(7) Uani 1 1 d D . . . .
C28 C 0.68919(11) 1.0279(2) 0.53424(8) 0.0760(11) Uani 1 1 d D U . . .
C35 C 0.69541(10) 0.94475(19) 0.63830(7) 0.0445(7) Uani 1 1 d D . . . .
C36 C 0.72323(10) 0.9889(2) 0.66809(7) 0.0748(11) Uani 1 1 d D U . . .
C43 C 0.57158(11) 1.09543(16) 0.59895(8) 0.0462(8) Uani 1 1 d D . . . .
C44 C 0.57727(10) 1.18501(15) 0.60633(8) 0.0657(10) Uani 1 1 d D U . . .
C51 C 0.52782(10) 0.90903(18) 0.54402(7) 0.0408(7) Uani 1 1 d . . . . .
C52 C 0.50254(13) 0.8606(3) 0.51444(9) 0.0689(11) Uani 1 1 d . . . . .
C53 C 0.45650(15) 0.8787(4) 0.50447(14) 0.122(2) Uani 1 1 d . . . . .
H53A H 0.4477 0.8673 0.5221 0.182 Uiso 1 1 calc R . . . .
H53B H 0.4516 0.9346 0.4987 0.182 Uiso 1 1 calc R . . . .
H53C H 0.4412 0.8458 0.4864 0.182 Uiso 1 1 calc R . . . .
C54 C 0.51660(19) 0.8786(4) 0.48668(10) 0.108(2) Uani 1 1 d . . . . .
H54A H 0.5104 0.9337 0.4801 0.162 Uiso 1 1 calc GR . . . .
H54B H 0.5024 0.8436 0.4690 0.162 Uiso 1 1 calc GR . . . .
H54C H 0.5458 0.8699 0.4934 0.162 Uiso 1 1 calc GR . . . .
C55 C 0.5118(2) 0.7733(3) 0.52540(14) 0.126(3) Uani 1 1 d . . . . .
H55A H 0.5027 0.7633 0.5429 0.189 Uiso 1 1 calc R . . . .
H55B H 0.4976 0.7379 0.5079 0.189 Uiso 1 1 calc R . . . .
H55C H 0.5410 0.7639 0.5323 0.189 Uiso 1 1 calc R . . . .
C56 C 0.44576(10) 0.9647(2) 0.60951(8) 0.0480(8) Uani 1 1 d D . . . .
C57 C 0.40947(10) 1.0218(2) 0.60297(9) 0.0815(12) Uani 1 1 d D U . . .
C64 C 0.53993(11) 0.9331(2) 0.67733(7) 0.0481(8) Uani 1 1 d D . . . .
C65 C 0.55941(13) 0.9679(3) 0.71084(8) 0.0950(13) Uani 1 1 d D U . . .
C72 C 0.44037(10) 0.7202(2) 0.67515(8) 0.0471(8) Uani 1 1 d D . . . .
C73 C 0.41112(11) 0.7258(2) 0.69322(10) 0.0805(12) Uani 1 1 d D U . . .
C80 C 0.43921(9) 0.6718(2) 0.59671(7) 0.0460(8) Uani 1 1 d D . . . .
C81 C 0.40415(10) 0.6482(3) 0.56598(8) 0.0773(11) Uani 1 1 d D U . . .
C89 C 0.49329(9) 0.43734(18) 0.66522(8) 0.0437(7) Uani 1 1 d D . . . .
C90 C 0.46572(9) 0.36540(18) 0.66471(9) 0.0741(10) Uani 1 1 d D U . . .
C97 C 0.57119(9) 0.57875(19) 0.71817(7) 0.0416(7) Uani 1 1 d D . . . .
C98 C 0.59315(11) 0.6005(2) 0.75332(7) 0.0746(11) Uani 1 1 d D U . . .
C105 C 0.64637(9) 0.37215(16) 0.68822(7) 0.0347(6) Uani 1 1 d . . . . .
C106 C 0.66916(10) 0.31714(19) 0.71629(7) 0.0452(7) Uani 1 1 d . . . . .
C107 C 0.63928(15) 0.2652(3) 0.72550(11) 0.0850(15) Uani 1 1 d . . . . .
H10A H 0.6201 0.2991 0.7305 0.128 Uiso 1 1 calc R . . . .
H10B H 0.6245 0.2304 0.7079 0.128 Uiso 1 1 calc R . . . .
H10C H 0.6544 0.2331 0.7439 0.128 Uiso 1 1 calc R . . . .
C108 C 0.69959(13) 0.2640(3) 0.70834(10) 0.0700(11) Uani 1 1 d . . . . .
H10D H 0.7184 0.2971 0.7025 0.105 Uiso 1 1 calc R . . . .
H10E H 0.7148 0.2320 0.7267 0.105 Uiso 1 1 calc R . . . .
H10F H 0.6849 0.2293 0.6907 0.105 Uiso 1 1 calc R . . . .
C109 C 0.69249(17) 0.3739(3) 0.74358(10) 0.0945(17) Uani 1 1 d . . . . .
H10G H 0.6732 0.4076 0.7486 0.142 Uiso 1 1 calc R . . . .
H10H H 0.7082 0.3430 0.7622 0.142 Uiso 1 1 calc R . . . .
H10I H 0.7108 0.4070 0.7372 0.142 Uiso 1 1 calc R . . . .
C110 C 0.57494(9) 0.44622(15) 0.59924(7) 0.0353(6) Uani 1 1 d . . . . .
C111 C 0.54824(12) 0.4626(2) 0.56429(8) 0.0539(9) Uani 1 1 d . . . . .
C112 C 0.56833(19) 0.4322(3) 0.54139(10) 0.1003(18) Uani 1 1 d . . . . .
H11A H 0.5954 0.4554 0.5471 0.150 Uiso 1 1 calc R . . . .
H11B H 0.5706 0.3745 0.5428 0.150 Uiso 1 1 calc R . . . .
H11C H 0.5517 0.4474 0.5198 0.150 Uiso 1 1 calc R . . . .
C113 C 0.50524(14) 0.4268(3) 0.55588(11) 0.0991(18) Uani 1 1 d . . . . .
H11D H 0.4931 0.4468 0.5706 0.149 Uiso 1 1 calc R . . . .
H11E H 0.4883 0.4420 0.5344 0.149 Uiso 1 1 calc R . . . .
H11F H 0.5072 0.3691 0.5574 0.149 Uiso 1 1 calc R . . . .
C114 C 0.54541(15) 0.5550(2) 0.56228(11) 0.0768(13) Uani 1 1 d . . . . .
H11G H 0.5327 0.5746 0.5767 0.115 Uiso 1 1 calc R . . . .
H11H H 0.5727 0.5773 0.5682 0.115 Uiso 1 1 calc R . . . .
H11I H 0.5291 0.5708 0.5407 0.115 Uiso 1 1 calc R . . . .
C4 C 0.7163(5) 0.3800(8) 0.55518(16) 0.121(3) Uani 0.369(7) 1 d D U P A 1
H4A H 0.7243 0.4318 0.5498 0.182 Uiso 0.369(7) 1 calc R . P A 1
H4B H 0.7302 0.3384 0.5481 0.182 Uiso 0.369(7) 1 calc R . P A 1
H4C H 0.6870 0.3735 0.5448 0.182 Uiso 0.369(7) 1 calc R . P A 1
C6 C 0.7157(4) 0.2924(4) 0.6005(3) 0.103(3) Uani 0.369(7) 1 d D U P A 1
H6A H 0.7233 0.2896 0.6234 0.154 Uiso 0.369(7) 1 calc R . P A 1
H6B H 0.6864 0.2856 0.5903 0.154 Uiso 0.369(7) 1 calc R . P A 1
H6C H 0.7296 0.2505 0.5935 0.154 Uiso 0.369(7) 1 calc R . P A 1
C8 C 0.77442(18) 0.3870(8) 0.6082(3) 0.113(3) Uani 0.369(7) 1 d D U P A 1
H8A H 0.7819 0.4387 0.6023 0.169 Uiso 0.369(7) 1 calc R . P A 1
H8B H 0.7814 0.3851 0.6311 0.169 Uiso 0.369(7) 1 calc R . P A 1
H8C H 0.7892 0.3455 0.6019 0.169 Uiso 0.369(7) 1 calc R . P A 1
C11 C 0.7877(3) 0.5277(5) 0.7207(2) 0.155(3) Uani 0.663(7) 1 d D U P B 1
H11J H 0.7671 0.4928 0.7234 0.232 Uiso 0.663(7) 1 calc R . P B 1
H11K H 0.8005 0.5013 0.7076 0.232 Uiso 0.663(7) 1 calc R . P B 1
H11L H 0.8083 0.5398 0.7413 0.232 Uiso 0.663(7) 1 calc R . P B 1
C13 C 0.8001(2) 0.6602(6) 0.70034(19) 0.145(3) Uani 0.663(7) 1 d D U P B 1
H13A H 0.8206 0.6722 0.7210 0.218 Uiso 0.663(7) 1 calc R . P B 1
H13B H 0.8129 0.6336 0.6873 0.218 Uiso 0.663(7) 1 calc R . P B 1
H13C H 0.7874 0.7093 0.6901 0.218 Uiso 0.663(7) 1 calc R . P B 1
C15 C 0.7478(3) 0.6468(6) 0.7258(2) 0.171(4) Uani 0.663(7) 1 d D U P B 1
H15A H 0.7271 0.6121 0.7285 0.256 Uiso 0.663(7) 1 calc R . P B 1
H15B H 0.7686 0.6579 0.7464 0.256 Uiso 0.663(7) 1 calc R . P B 1
H15C H 0.7352 0.6964 0.7160 0.256 Uiso 0.663(7) 1 calc R . P B 1
C29 C 0.72932(18) 1.0641(4) 0.55674(16) 0.126(3) Uani 0.800(7) 1 d D U P C 1
H29A H 0.7483 1.0217 0.5671 0.190 Uiso 0.800(7) 1 calc R . P C 1
H29B H 0.7411 1.0973 0.5447 0.190 Uiso 0.800(7) 1 calc R . P C 1
H29C H 0.7240 1.0963 0.5727 0.190 Uiso 0.800(7) 1 calc R . P C 1
C31 C 0.6977(2) 0.9760(4) 0.50937(14) 0.106(2) Uani 0.800(7) 1 d D U P C 1
H31A H 0.7169 0.9342 0.5200 0.159 Uiso 0.800(7) 1 calc R . P C 1
H31B H 0.6723 0.9522 0.4954 0.159 Uiso 0.800(7) 1 calc R . P C 1
H31C H 0.7092 1.0088 0.4970 0.159 Uiso 0.800(7) 1 calc R . P C 1
C33 C 0.65889(19) 1.0940(3) 0.51766(17) 0.109(2) Uani 0.800(7) 1 d D U P C 1
H33A H 0.6336 1.0704 0.5035 0.163 Uiso 0.800(7) 1 calc R . P C 1
H33B H 0.6534 1.1263 0.5335 0.163 Uiso 0.800(7) 1 calc R . P C 1
H33C H 0.6705 1.1273 0.5055 0.163 Uiso 0.800(7) 1 calc R . P C 1
C37 C 0.76014(19) 0.9383(4) 0.68757(14) 0.109(3) Uani 0.772(10) 1 d D U P D 1
H37A H 0.7508 0.8902 0.6948 0.163 Uiso 0.772(10) 1 calc R . P D 1
H37B H 0.7757 0.9239 0.6745 0.163 Uiso 0.772(10) 1 calc R . P D 1
H37C H 0.7774 0.9686 0.7058 0.163 Uiso 0.772(10) 1 calc R . P D 1
C39 C 0.69806(18) 1.0114(5) 0.68843(13) 0.090(2) Uani 0.772(10) 1 d D U P D 1
H39A H 0.6748 1.0434 0.6759 0.135 Uiso 0.772(10) 1 calc R . P D 1
H39B H 0.6885 0.9632 0.6954 0.135 Uiso 0.772(10) 1 calc R . P D 1
H39C H 0.7150 1.0417 0.7068 0.135 Uiso 0.772(10) 1 calc R . P D 1
C41 C 0.7374(3) 1.0653(4) 0.65642(15) 0.118(3) Uani 0.772(10) 1 d D U P D 1
H41A H 0.7137 1.0968 0.6441 0.177 Uiso 0.772(10) 1 calc R . P D 1
H41B H 0.7546 1.0961 0.6746 0.177 Uiso 0.772(10) 1 calc R . P D 1
H41C H 0.7528 1.0513 0.6432 0.177 Uiso 0.772(10) 1 calc R . P D 1
C45 C 0.6130(3) 1.1916(5) 0.63829(15) 0.108(3) Uani 0.607(12) 1 d D U P E 1
H45A H 0.6372 1.1676 0.6365 0.162 Uiso 0.607(12) 1 calc R . P E 1
H45B H 0.6183 1.2474 0.6440 0.162 Uiso 0.607(12) 1 calc R . P E 1
H45C H 0.6060 1.1641 0.6545 0.162 Uiso 0.607(12) 1 calc R . P E 1
C47 C 0.5885(3) 1.2268(4) 0.58035(17) 0.071(2) Uani 0.607(12) 1 d D U P E 1
H47A H 0.6131 1.2028 0.5792 0.107 Uiso 0.607(12) 1 calc R . P E 1
H47B H 0.5663 1.2210 0.5600 0.107 Uiso 0.607(12) 1 calc R . P E 1
H47C H 0.5934 1.2830 0.5854 0.107 Uiso 0.607(12) 1 calc R . P E 1
C49 C 0.5385(2) 1.2226(4) 0.6083(3) 0.088(3) Uani 0.607(12) 1 d D U P E 1
H49A H 0.5163 1.2178 0.5879 0.132 Uiso 0.607(12) 1 calc R . P E 1
H49B H 0.5311 1.1952 0.6244 0.132 Uiso 0.607(12) 1 calc R . P E 1
H49C H 0.5434 1.2785 0.6139 0.132 Uiso 0.607(12) 1 calc R . P E 1
C59 C 0.36962(16) 0.9745(4) 0.58833(18) 0.115(2) Uani 0.799(7) 1 d D U P F 1
H59A H 0.3678 0.9535 0.5678 0.172 Uiso 0.799(7) 1 calc R . P F 1
H59B H 0.3694 0.9307 0.6023 0.172 Uiso 0.799(7) 1 calc R . P F 1
H59C H 0.3465 1.0094 0.5856 0.172 Uiso 0.799(7) 1 calc R . P F 1
C61 C 0.41133(19) 1.0893(4) 0.58062(16) 0.115(3) Uani 0.799(7) 1 d D U P F 1
H61A H 0.4090 1.0670 0.5602 0.173 Uiso 0.799(7) 1 calc R . P F 1
H61B H 0.3890 1.1263 0.5778 0.173 Uiso 0.799(7) 1 calc R . P F 1
H61C H 0.4372 1.1172 0.5898 0.173 Uiso 0.799(7) 1 calc R . P F 1
C63 C 0.4131(2) 1.0557(4) 0.63541(14) 0.132(3) Uani 0.799(7) 1 d D U P F 1
H63A H 0.4119 1.0124 0.6493 0.198 Uiso 0.799(7) 1 calc R . P F 1
H63B H 0.4390 1.0835 0.6447 0.198 Uiso 0.799(7) 1 calc R . P F 1
H63C H 0.3908 1.0925 0.6327 0.198 Uiso 0.799(7) 1 calc R . P F 1
C66 C 0.52545(19) 0.9989(5) 0.72151(18) 0.112(2) Uani 0.677(6) 1 d D U P G 1
H66A H 0.5060 0.9564 0.7199 0.169 Uiso 0.677(6) 1 calc R . P G 1
H66B H 0.5373 1.0169 0.7434 0.169 Uiso 0.677(6) 1 calc R . P G 1
H66C H 0.5115 1.0431 0.7080 0.169 Uiso 0.677(6) 1 calc R . P G 1
C68 C 0.5902(2) 1.0345(4) 0.71331(18) 0.112(2) Uani 0.677(6) 1 d D U P G 1
H68A H 0.6116 1.0145 0.7065 0.168 Uiso 0.677(6) 1 calc R . P G 1
H68B H 0.5763 1.0787 0.6998 0.168 Uiso 0.677(6) 1 calc R . P G 1
H68C H 0.6020 1.0526 0.7352 0.168 Uiso 0.677(6) 1 calc R . P G 1
C70 C 0.5815(3) 0.8995(4) 0.73303(18) 0.121(2) Uani 0.677(6) 1 d D U P G 1
H70A H 0.5623 0.8568 0.7316 0.182 Uiso 0.677(6) 1 calc R . P G 1
H70B H 0.6034 0.8795 0.7267 0.182 Uiso 0.677(6) 1 calc R . P G 1
H70C H 0.5929 0.9189 0.7547 0.182 Uiso 0.677(6) 1 calc R . P G 1
C75 C 0.3787(2) 0.7900(4) 0.6791(2) 0.118(3) Uani 0.691(6) 1 d D U P H 1
H75A H 0.3607 0.7922 0.6910 0.177 Uiso 0.691(6) 1 calc R . P H 1
H75B H 0.3920 0.8413 0.6803 0.177 Uiso 0.691(6) 1 calc R . P H 1
H75C H 0.3630 0.7773 0.6571 0.177 Uiso 0.691(6) 1 calc R . P H 1
C77 C 0.3905(2) 0.6456(3) 0.6938(2) 0.103(2) Uani 0.691(6) 1 d D U P H 1
H77A H 0.4113 0.6051 0.7027 0.154 Uiso 0.691(6) 1 calc R . P H 1
H77B H 0.3738 0.6502 0.7066 0.154 Uiso 0.691(6) 1 calc R . P H 1
H77C H 0.3735 0.6306 0.6723 0.154 Uiso 0.691(6) 1 calc R . P H 1
C79 C 0.4382(2) 0.7485(5) 0.72718(14) 0.130(3) Uani 0.691(6) 1 d D U P H 1
H79A H 0.4587 0.7075 0.7360 0.196 Uiso 0.691(6) 1 calc R . P H 1
H79B H 0.4516 0.7991 0.7269 0.196 Uiso 0.691(6) 1 calc R . P H 1
H79C H 0.4215 0.7534 0.7401 0.196 Uiso 0.691(6) 1 calc R . P H 1
C84 C 0.3729(2) 0.7161(4) 0.5546(2) 0.131(3) Uani 0.624(7) 1 d D U P I 1
H84A H 0.3615 0.7272 0.5708 0.197 Uiso 0.624(7) 1 calc R . P I 1
H84B H 0.3863 0.7636 0.5509 0.197 Uiso 0.624(7) 1 calc R . P I 1
H84C H 0.3512 0.7004 0.5351 0.197 Uiso 0.624(7) 1 calc R . P I 1
C86 C 0.4223(2) 0.6304(6) 0.54052(16) 0.108(3) Uani 0.624(7) 1 d D U P I 1
H86A H 0.4421 0.5874 0.5478 0.162 Uiso 0.624(7) 1 calc R . P I 1
H86B H 0.4006 0.6146 0.5210 0.162 Uiso 0.624(7) 1 calc R . P I 1
H86C H 0.4357 0.6778 0.5367 0.162 Uiso 0.624(7) 1 calc R . P I 1
C88 C 0.3830(3) 0.5732(5) 0.5720(2) 0.120(3) Uani 0.624(7) 1 d D U P I 1
H88A H 0.3715 0.5845 0.5881 0.180 Uiso 0.624(7) 1 calc R . P I 1
H88B H 0.3613 0.5574 0.5524 0.180 Uiso 0.624(7) 1 calc R . P I 1
H88C H 0.4028 0.5303 0.5792 0.180 Uiso 0.624(7) 1 calc R . P I 1
C92 C 0.4246(2) 0.4000(8) 0.6638(4) 0.073(3) Uani 0.316(10) 1 d D U P J 1
H92A H 0.4296 0.4399 0.6804 0.109 Uiso 0.316(10) 1 calc R . P J 1
H92B H 0.4104 0.4244 0.6433 0.109 Uiso 0.316(10) 1 calc R . P J 1
H92C H 0.4079 0.3575 0.6673 0.109 Uiso 0.316(10) 1 calc R . P J 1
C93 C 0.4582(4) 0.3019(8) 0.6386(3) 0.088(3) Uani 0.316(10) 1 d D U P J 1
H93A H 0.4404 0.2606 0.6413 0.133 Uiso 0.316(10) 1 calc R . P J 1
H93B H 0.4454 0.3267 0.6179 0.133 Uiso 0.316(10) 1 calc R . P J 1
H93C H 0.4841 0.2784 0.6400 0.133 Uiso 0.316(10) 1 calc R . P J 1
C96 C 0.4887(4) 0.3282(9) 0.6977(2) 0.088(3) Uani 0.316(10) 1 d D U P J 1
H96A H 0.4933 0.3687 0.7140 0.132 Uiso 0.316(10) 1 calc R . P J 1
H96B H 0.4725 0.2852 0.7014 0.132 Uiso 0.316(10) 1 calc R . P J 1
H96C H 0.5148 0.3074 0.6984 0.132 Uiso 0.316(10) 1 calc R . P J 1
C100 C 0.6028(2) 0.5234(4) 0.77296(14) 0.116(3) Uani 0.806(6) 1 d D U P K 1
H10J H 0.6196 0.4889 0.7654 0.174 Uiso 0.806(6) 1 calc R . P K 1
H10K H 0.6175 0.5362 0.7952 0.174 Uiso 0.806(6) 1 calc R . P K 1
H10L H 0.5775 0.4962 0.7707 0.174 Uiso 0.806(6) 1 calc R . P K 1
C102 C 0.63417(19) 0.6389(5) 0.75653(17) 0.118(3) Uani 0.806(6) 1 d D U P K 1
H10M H 0.6494 0.6029 0.7481 0.178 Uiso 0.806(6) 1 calc R . P K 1
H10N H 0.6292 0.6886 0.7448 0.178 Uiso 0.806(6) 1 calc R . P K 1
H10O H 0.6499 0.6493 0.7788 0.178 Uiso 0.806(6) 1 calc R . P K 1
C104 C 0.5667(2) 0.6528(5) 0.76604(14) 0.106(2) Uani 0.806(6) 1 d D U P K 1
H10P H 0.5600 0.7022 0.7540 0.160 Uiso 0.806(6) 1 calc R . P K 1
H10Q H 0.5416 0.6246 0.7638 0.160 Uiso 0.806(6) 1 calc R . P K 1
H10R H 0.5816 0.6647 0.7883 0.160 Uiso 0.806(6) 1 calc R . P K 1
C3 C 0.7632(2) 0.4007(4) 0.5810(2) 0.112(2) Uani 0.631(7) 1 d D U P A 2
H3A H 0.7736 0.3550 0.5730 0.169 Uiso 0.631(7) 1 calc R . P A 2
H3B H 0.7533 0.4404 0.5643 0.169 Uiso 0.631(7) 1 calc R . P A 2
H3C H 0.7851 0.4234 0.5990 0.169 Uiso 0.631(7) 1 calc R . P A 2
C5 C 0.6918(2) 0.3445(5) 0.56239(19) 0.124(3) Uani 0.631(7) 1 d D U P A 2
H5A H 0.6698 0.3278 0.5691 0.186 Uiso 0.631(7) 1 calc R . P A 2
H5B H 0.6823 0.3873 0.5470 0.186 Uiso 0.631(7) 1 calc R . P A 2
H5C H 0.7005 0.2996 0.5528 0.186 Uiso 0.631(7) 1 calc R . P A 2
C7 C 0.7426(3) 0.3075(4) 0.61644(19) 0.116(2) Uani 0.631(7) 1 d D U P A 2
H7A H 0.7201 0.2913 0.6228 0.174 Uiso 0.631(7) 1 calc R . P A 2
H7B H 0.7518 0.2621 0.6075 0.174 Uiso 0.631(7) 1 calc R . P A 2
H7C H 0.7650 0.3270 0.6349 0.174 Uiso 0.631(7) 1 calc R . P A 2
C12 C 0.8063(3) 0.5708(11) 0.7015(4) 0.166(5) Uani 0.337(7) 1 d D U P B 2
H12A H 0.8082 0.5881 0.6815 0.249 Uiso 0.337(7) 1 calc R . P B 2
H12B H 0.8301 0.5895 0.7190 0.249 Uiso 0.337(7) 1 calc R . P B 2
H12C H 0.8052 0.5130 0.7019 0.249 Uiso 0.337(7) 1 calc R . P B 2
C14 C 0.7695(6) 0.6969(5) 0.7041(4) 0.153(4) Uani 0.337(7) 1 d D U P B 2
H14A H 0.7713 0.7144 0.6842 0.230 Uiso 0.337(7) 1 calc R . P B 2
H14B H 0.7451 0.7191 0.7062 0.230 Uiso 0.337(7) 1 calc R . P B 2
H14C H 0.7935 0.7151 0.7216 0.230 Uiso 0.337(7) 1 calc R . P B 2
C16 C 0.7646(5) 0.5780(10) 0.7361(2) 0.149(4) Uani 0.337(7) 1 d D U P B 2
H16A H 0.7883 0.5971 0.7536 0.223 Uiso 0.337(7) 1 calc R . P B 2
H16B H 0.7399 0.5995 0.7380 0.223 Uiso 0.337(7) 1 calc R . P B 2
H16C H 0.7638 0.5202 0.7366 0.223 Uiso 0.337(7) 1 calc R . P B 2
C30 C 0.7351(2) 1.0166(12) 0.5422(5) 0.088(5) Uani 0.200(7) 1 d D U P C 2
H30A H 0.7497 1.0278 0.5645 0.132 Uiso 0.200(7) 1 calc R . P C 2
H30B H 0.7404 0.9621 0.5376 0.132 Uiso 0.200(7) 1 calc R . P C 2
H30C H 0.7443 1.0529 0.5294 0.132 Uiso 0.200(7) 1 calc R . P C 2
C32 C 0.6658(6) 1.0103(13) 0.49898(17) 0.101(6) Uani 0.200(7) 1 d D U P C 2
H32A H 0.6368 1.0176 0.4941 0.151 Uiso 0.200(7) 1 calc R . P C 2
H32B H 0.6749 1.0466 0.4861 0.151 Uiso 0.200(7) 1 calc R . P C 2
H32C H 0.6710 0.9558 0.4944 0.151 Uiso 0.200(7) 1 calc R . P C 2
C34 C 0.6806(7) 1.1136(5) 0.5418(5) 0.087(5) Uani 0.200(7) 1 d D U P C 2
H34A H 0.6955 1.1245 0.5642 0.130 Uiso 0.200(7) 1 calc R . P C 2
H34B H 0.6894 1.1505 0.5290 0.130 Uiso 0.200(7) 1 calc R . P C 2
H34C H 0.6515 1.1202 0.5371 0.130 Uiso 0.200(7) 1 calc R . P C 2
C38 C 0.7384(7) 0.9214(8) 0.6925(3) 0.088(5) Uani 0.228(10) 1 d D U P D 2
H38A H 0.7498 0.8789 0.6837 0.132 Uiso 0.228(10) 1 calc R . P D 2
H38B H 0.7593 0.9418 0.7117 0.132 Uiso 0.228(10) 1 calc R . P D 2
H38C H 0.7158 0.9008 0.6977 0.132 Uiso 0.228(10) 1 calc R . P D 2
C40 C 0.7051(5) 1.0563(9) 0.6818(4) 0.089(5) Uani 0.228(10) 1 d D U P D 2
H40A H 0.6826 1.0358 0.6871 0.133 Uiso 0.228(10) 1 calc R . P D 2
H40B H 0.7261 1.0774 0.7008 0.133 Uiso 0.228(10) 1 calc R . P D 2
H40C H 0.6953 1.0985 0.6661 0.133 Uiso 0.228(10) 1 calc R . P D 2
C42 C 0.7589(4) 1.0206(13) 0.6595(4) 0.094(5) Uani 0.228(10) 1 d D U P D 2
H42A H 0.7702 0.9775 0.6509 0.140 Uiso 0.228(10) 1 calc R . P D 2
H42B H 0.7492 1.0627 0.6438 0.140 Uiso 0.228(10) 1 calc R . P D 2
H42C H 0.7800 1.0416 0.6784 0.140 Uiso 0.228(10) 1 calc R . P D 2
C46 C 0.6104(3) 1.2249(7) 0.5968(4) 0.098(4) Uani 0.393(12) 1 d D U P E 2
H46A H 0.6121 1.2811 0.6023 0.146 Uiso 0.393(12) 1 calc R . P E 2
H46B H 0.6366 1.1996 0.6081 0.146 Uiso 0.393(12) 1 calc R . P E 2
H46C H 0.6036 1.2191 0.5741 0.146 Uiso 0.393(12) 1 calc R . P E 2
C48 C 0.5363(2) 1.2286(6) 0.5909(3) 0.076(3) Uani 0.393(12) 1 d D U P E 2
H48A H 0.5304 1.2344 0.5683 0.114 Uiso 0.393(12) 1 calc GR . P E 2
H48B H 0.5379 1.2809 0.6004 0.114 Uiso 0.393(12) 1 calc GR . P E 2
H48C H 0.5147 1.1979 0.5941 0.114 Uiso 0.393(12) 1 calc GR . P E 2
C50 C 0.5896(5) 1.1865(7) 0.64264(11) 0.088(3) Uani 0.393(12) 1 d D U P E 2
H50A H 0.5684 1.1612 0.6484 0.131 Uiso 0.393(12) 1 calc R . P E 2
H50B H 0.6152 1.1580 0.6524 0.131 Uiso 0.393(12) 1 calc R . P E 2
H50C H 0.5930 1.2414 0.6500 0.131 Uiso 0.393(12) 1 calc R . P E 2
C58 C 0.3773(5) 0.9919(11) 0.6160(5) 0.090(5) Uani 0.201(7) 1 d D U P F 2
H58A H 0.3664 0.9413 0.6061 0.135 Uiso 0.201(7) 1 calc R . P F 2
H58B H 0.3899 0.9850 0.6388 0.135 Uiso 0.201(7) 1 calc R . P F 2
H58C H 0.3553 1.0306 0.6112 0.135 Uiso 0.201(7) 1 calc R . P F 2
C60 C 0.3905(6) 1.0305(14) 0.56672(13) 0.109(6) Uani 0.201(7) 1 d D U P F 2
H60A H 0.4112 1.0494 0.5588 0.163 Uiso 0.201(7) 1 calc R . P F 2
H60B H 0.3803 0.9791 0.5573 0.163 Uiso 0.201(7) 1 calc R . P F 2
H60C H 0.3682 1.0684 0.5612 0.163 Uiso 0.201(7) 1 calc R . P F 2
C62 C 0.4271(5) 1.1019(7) 0.6183(5) 0.099(5) Uani 0.201(7) 1 d D U P F 2
H62A H 0.4474 1.1202 0.6099 0.149 Uiso 0.201(7) 1 calc R . P F 2
H62B H 0.4052 1.1409 0.6135 0.149 Uiso 0.201(7) 1 calc R . P F 2
H62C H 0.4398 1.0953 0.6411 0.149 Uiso 0.201(7) 1 calc R . P F 2
C67 C 0.5375(4) 1.0486(5) 0.7057(3) 0.103(3) Uani 0.323(6) 1 d D U P G 2
H67A H 0.5417 1.0766 0.6883 0.154 Uiso 0.323(6) 1 calc R . P G 2
H67B H 0.5084 1.0401 0.7006 0.154 Uiso 0.323(6) 1 calc R . P G 2
H67C H 0.5484 1.0802 0.7249 0.154 Uiso 0.323(6) 1 calc R . P G 2
C69 C 0.6052(2) 0.9825(10) 0.7193(3) 0.105(3) Uani 0.323(6) 1 d D U P G 2
H69A H 0.6095 1.0101 0.7020 0.158 Uiso 0.323(6) 1 calc R . P G 2
H69B H 0.6156 1.0148 0.7384 0.158 Uiso 0.323(6) 1 calc R . P G 2
H69C H 0.6195 0.9318 0.7230 0.158 Uiso 0.323(6) 1 calc R . P G 2
C71 C 0.5526(4) 0.9243(8) 0.7382(2) 0.113(3) Uani 0.323(6) 1 d D U P G 2
H71A H 0.5236 0.9150 0.7329 0.170 Uiso 0.323(6) 1 calc R . P G 2
H71B H 0.5669 0.8736 0.7419 0.170 Uiso 0.323(6) 1 calc R . P G 2
H71C H 0.5630 0.9566 0.7573 0.170 Uiso 0.323(6) 1 calc R . P G 2
C74 C 0.4076(5) 0.8119(4) 0.7031(3) 0.093(4) Uani 0.309(6) 1 d D U P H 2
H74A H 0.4013 0.8466 0.6848 0.140 Uiso 0.309(6) 1 calc R . P H 2
H74B H 0.3860 0.8155 0.7117 0.140 Uiso 0.309(6) 1 calc R . P H 2
H74C H 0.4333 0.8282 0.7193 0.140 Uiso 0.309(6) 1 calc R . P H 2
C76 C 0.3707(3) 0.7004(10) 0.6676(3) 0.116(4) Uani 0.309(6) 1 d D U P H 2
H76A H 0.3645 0.7355 0.6494 0.175 Uiso 0.309(6) 1 calc R . P H 2
H76B H 0.3730 0.6459 0.6612 0.175 Uiso 0.309(6) 1 calc R . P H 2
H76C H 0.3490 0.7036 0.6760 0.175 Uiso 0.309(6) 1 calc R . P H 2
C78 C 0.4211(5) 0.6707(7) 0.7220(2) 0.106(4) Uani 0.309(6) 1 d D U P H 2
H78A H 0.4233 0.6162 0.7156 0.159 Uiso 0.309(6) 1 calc R . P H 2
H78B H 0.4468 0.6869 0.7381 0.159 Uiso 0.309(6) 1 calc R . P H 2
H78C H 0.3994 0.6742 0.7306 0.159 Uiso 0.309(6) 1 calc R . P H 2
C83 C 0.3663(3) 0.6413(10) 0.5751(3) 0.110(4) Uani 0.376(7) 1 d D U P I 2
H83A H 0.3613 0.6920 0.5834 0.166 Uiso 0.376(7) 1 calc R . P I 2
H83B H 0.3427 0.6272 0.5565 0.166 Uiso 0.376(7) 1 calc R . P I 2
H83C H 0.3708 0.6003 0.5912 0.166 Uiso 0.376(7) 1 calc R . P I 2
C85 C 0.3971(4) 0.7134(6) 0.5407(2) 0.111(4) Uani 0.376(7) 1 d D U P I 2
H85A H 0.4211 0.7177 0.5349 0.166 Uiso 0.376(7) 1 calc R . P I 2
H85B H 0.3735 0.6996 0.5220 0.166 Uiso 0.376(7) 1 calc R . P I 2
H85C H 0.3922 0.7640 0.5491 0.166 Uiso 0.376(7) 1 calc R . P I 2
C87 C 0.4121(4) 0.5682(5) 0.5528(3) 0.122(5) Uani 0.376(7) 1 d D U P I 2
H87A H 0.4361 0.5729 0.5471 0.183 Uiso 0.376(7) 1 calc R . P I 2
H87B H 0.4167 0.5272 0.5689 0.183 Uiso 0.376(7) 1 calc R . P I 2
H87C H 0.3887 0.5541 0.5341 0.183 Uiso 0.376(7) 1 calc R . P I 2
C91 C 0.43156(18) 0.3867(5) 0.67714(19) 0.085(2) Uani 0.684(10) 1 d D U P J 2
H91A H 0.4151 0.3398 0.6764 0.128 Uiso 0.684(10) 1 calc R . P J 2
H91B H 0.4436 0.4054 0.6989 0.128 Uiso 0.684(10) 1 calc R . P J 2
H91C H 0.4145 0.4283 0.6640 0.128 Uiso 0.684(10) 1 calc R . P J 2
C94 C 0.4469(2) 0.3439(5) 0.62901(12) 0.0861(18) Uani 0.684(10) 1 d D U P J 2
H94A H 0.4686 0.3305 0.6213 0.129 Uiso 0.684(10) 1 calc R . P J 2
H94B H 0.4287 0.2985 0.6261 0.129 Uiso 0.684(10) 1 calc R . P J 2
H94C H 0.4316 0.3891 0.6172 0.129 Uiso 0.684(10) 1 calc R . P J 2
C95 C 0.49059(19) 0.2934(4) 0.6831(2) 0.098(2) Uani 0.684(10) 1 d D U P J 2
H95A H 0.5120 0.2807 0.6750 0.147 Uiso 0.684(10) 1 calc R . P J 2
H95B H 0.5028 0.3065 0.7055 0.147 Uiso 0.684(10) 1 calc R . P J 2
H95C H 0.4726 0.2478 0.6803 0.147 Uiso 0.684(10) 1 calc R . P J 2
C99 C 0.5654(6) 0.5623(13) 0.7690(5) 0.108(6) Uani 0.194(6) 1 d D U P K 2
H99A H 0.5380 0.5837 0.7594 0.162 Uiso 0.194(6) 1 calc R . P K 2
H99B H 0.5648 0.5050 0.7659 0.162 Uiso 0.194(6) 1 calc R . P K 2
H99C H 0.5761 0.5742 0.7915 0.162 Uiso 0.194(6) 1 calc R . P K 2
C101 C 0.6360(4) 0.5647(16) 0.7693(5) 0.091(5) Uani 0.194(6) 1 d D U P K 2
H10S H 0.6473 0.5817 0.7914 0.136 Uiso 0.194(6) 1 calc R . P K 2
H10T H 0.6342 0.5069 0.7684 0.136 Uiso 0.194(6) 1 calc R . P K 2
H10U H 0.6536 0.5828 0.7584 0.136 Uiso 0.194(6) 1 calc R . P K 2
C103 C 0.5903(8) 0.6913(3) 0.7565(6) 0.090(5) Uani 0.194(6) 1 d D U P K 2
H10V H 0.5622 0.7083 0.7457 0.136 Uiso 0.194(6) 1 calc R . P K 2
H10W H 0.5991 0.7055 0.7788 0.136 Uiso 0.194(6) 1 calc R . P K 2
H10X H 0.6077 0.7174 0.7470 0.136 Uiso 0.194(6) 1 calc R . P K 2
S1 S 0.6327(2) 0.7653(4) 0.67403(17) 0.260(4) Uani 0.658(9) 1 d D . . . .
H1A H 0.641(2) 0.840(2) 0.6865(16) 0.038(19) Uiso 0.4333 1 d D . P . .
H1B H 0.6701(11) 0.726(3) 0.6867(14) 0.030(16) Uiso 0.4333 1 d D . P . .
H1C H 0.609(2) 0.737(4) 0.6437(9) 0.045 Uiso 0.4333 1 d DR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9104(16) . ?
Cr1 F8 1.9192(15) . ?
Cr1 O1 1.949(2) . ?
Cr1 O3 1.955(2) . ?
Cr1 O30 1.947(2) . ?
Cr1 O32 1.954(2) . ?
Cr2 F1 1.8987(15) . ?
Cr2 F2 1.9091(16) . ?
Cr2 O2 1.955(2) . ?
Cr2 O4 1.950(2) . ?
Cr2 O5 1.951(2) . ?
Cr2 O7 1.952(2) . ?
Cr3 F2 1.9049(16) . ?
Cr3 F3 1.9038(16) . ?
Cr3 O6 1.948(2) . ?
Cr3 O8 1.964(2) . ?
Cr3 O9 1.950(2) . ?
Cr3 O11 1.951(2) . ?
Cr4 F3 1.9100(16) . ?
Cr4 F4 1.9188(16) . ?
Cr4 O10 1.957(2) . ?
Cr4 O12 1.958(2) . ?
Cr4 O13 1.947(2) . ?
Cr4 O15 1.949(2) . ?
Cr5 F4 1.9143(17) . ?
Cr5 F5 1.9171(16) . ?
Cr5 O14 1.943(2) . ?
Cr5 O16 1.943(2) . ?
Cr5 O17 1.946(2) . ?
Cr5 O19 1.953(2) . ?
Cr6 F5 1.9053(16) . ?
Cr6 F6 1.9039(16) . ?
Cr6 O18 1.947(2) . ?
Cr6 O20 1.948(3) . ?
Cr6 O21 1.948(2) . ?
Cr6 O23 1.951(2) . ?
Cr7 F6 1.9048(16) . ?
Cr7 F7 1.9023(16) . ?
Cr7 O22 1.946(2) . ?
Cr7 O24 1.963(2) . ?
Cr7 O25 1.954(2) . ?
Cr7 O27 1.953(2) . ?
Cr8 F7 1.9096(15) . ?
Cr8 F8 1.9138(15) . ?
Cr8 O26 1.940(2) . ?
Cr8 O28 1.958(2) . ?
Cr8 O29 1.9519(19) . ?
Cr8 O31 1.961(2) . ?
O1 C1 1.249(4) . ?
O2 C1 1.252(4) . ?
O3 C9 1.253(4) . ?
O4 C9 1.245(4) . ?
O5 C17 1.254(4) . ?
O6 C17 1.247(4) . ?
O7 C22 1.259(4) . ?
O8 C22 1.253(4) . ?
O9 C27 1.250(4) . ?
O10 C27 1.247(4) . ?
O11 C35 1.252(4) . ?
O12 C35 1.250(4) . ?
O13 C43 1.245(4) . ?
O14 C43 1.243(4) . ?
O15 C51 1.244(4) . ?
O16 C51 1.247(4) . ?
O17 C56 1.223(4) . ?
O18 C56 1.234(4) . ?
O19 C64 1.246(4) . ?
O20 C64 1.242(4) . ?
O21 C72 1.232(4) . ?
O22 C72 1.242(4) . ?
O23 C80 1.249(4) . ?
O24 C80 1.239(4) . ?
O25 C89 1.238(4) . ?
O26 C89 1.248(4) . ?
O27 C97 1.259(4) . ?
O28 C97 1.249(4) . ?
O29 C105 1.252(3) . ?
O30 C105 1.254(4) . ?
O31 C110 1.254(4) . ?
O32 C110 1.250(3) . ?
C1 C2 1.522(3) . ?
C2 C4 1.521(3) . ?
C2 C6 1.521(3) . ?
C2 C8 1.523(3) . ?
C2 C3 1.521(3) . ?
C2 C5 1.524(3) . ?
C2 C7 1.522(3) . ?
C9 C10 1.518(4) . ?
C10 C11 1.520(4) . ?
C10 C13 1.517(4) . ?
C10 C15 1.520(4) . ?
C10 C12 1.519(4) . ?
C10 C14 1.519(4) . ?
C10 C16 1.518(4) . ?
C17 C18 1.529(4) . ?
C18 C19 1.520(6) . ?
C18 C20 1.525(7) . ?
C18 C21 1.515(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.513(5) . ?
C23 C24 1.524(7) . ?
C23 C25 1.507(6) . ?
C23 C26 1.497(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.516(3) . ?
C28 C29 1.515(3) . ?
C28 C31 1.517(3) . ?
C28 C33 1.514(3) . ?
C28 C30 1.515(3) . ?
C28 C32 1.515(3) . ?
C28 C34 1.516(3) . ?
C35 C36 1.519(3) . ?
C36 C37 1.515(3) . ?
C36 C39 1.519(3) . ?
C36 C41 1.519(3) . ?
C36 C38 1.519(3) . ?
C36 C40 1.517(3) . ?
C36 C42 1.518(3) . ?
C43 C44 1.519(3) . ?
C44 C45 1.517(3) . ?
C44 C47 1.521(3) . ?
C44 C49 1.517(3) . ?
C44 C46 1.517(3) . ?
C44 C48 1.520(3) . ?
C44 C50 1.521(3) . ?
C51 C52 1.523(5) . ?
C52 C53 1.526(7) . ?
C52 C54 1.519(7) . ?
C52 C55 1.525(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.518(3) . ?
C57 C59 1.517(3) . ?
C57 C61 1.517(3) . ?
C57 C63 1.517(3) . ?
C57 C58 1.518(3) . ?
C57 C60 1.518(3) . ?
C57 C62 1.518(3) . ?
C64 C65 1.515(3) . ?
C65 C66 1.514(3) . ?
C65 C68 1.513(3) . ?
C65 C70 1.518(3) . ?
C65 C67 1.517(3) . ?
C65 C69 1.514(3) . ?
C65 C71 1.513(3) . ?
C72 C73 1.514(3) . ?
C73 C75 1.511(3) . ?
C73 C77 1.514(3) . ?
C73 C79 1.514(3) . ?
C73 C74 1.513(3) . ?
C73 C76 1.514(3) . ?
C73 C78 1.512(3) . ?
C80 C81 1.519(3) . ?
C81 C84 1.518(3) . ?
C81 C86 1.517(3) . ?
C81 C88 1.519(3) . ?
C81 C83 1.517(3) . ?
C81 C85 1.519(3) . ?
C81 C87 1.517(3) . ?
C89 C90 1.525(3) . ?
C90 C92 1.528(3) . ?
C90 C93 1.523(3) . ?
C90 C96 1.527(3) . ?
C90 C91 1.524(3) . ?
C90 C94 1.530(3) . ?
C90 C95 1.527(3) . ?
C97 C98 1.519(3) . ?
C98 C100 1.518(3) . ?
C98 C102 1.519(3) . ?
C98 C104 1.518(3) . ?
C98 C99 1.519(3) . ?
C98 C101 1.518(3) . ?
C98 C103 1.519(3) . ?
C105 C106 1.520(4) . ?
C106 C107 1.517(5) . ?
C106 C108 1.514(5) . ?
C106 C109 1.521(5) . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C109 H10G 0.9600 . ?
C109 H10H 0.9600 . ?
C109 H10I 0.9600 . ?
C110 C111 1.523(4) . ?
C111 C112 1.520(6) . ?
C111 C113 1.522(6) . ?
C111 C114 1.535(5) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C114 H11G 0.9600 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11J 0.9600 . ?
C11 H11K 0.9600 . ?
C11 H11L 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C100 H10J 0.9600 . ?
C100 H10K 0.9600 . ?
C100 H10L 0.9600 . ?
C102 H10M 0.9600 . ?
C102 H10N 0.9600 . ?
C102 H10O 0.9600 . ?
C104 H10P 0.9600 . ?
C104 H10Q 0.9600 . ?
C104 H10R 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C101 H10S 0.9600 . ?
C101 H10T 0.9600 . ?
C101 H10U 0.9600 . ?
C103 H10V 0.9600 . ?
C103 H10W 0.9600 . ?
C103 H10X 0.9600 . ?
S1 H1A 1.34(2) . ?
S1 H1B 1.38(2) . ?
S1 H1C 1.39(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 89.28(7) . . ?
F1 Cr1 O1 93.54(8) . . ?
F1 Cr1 O3 90.19(8) . . ?
F1 Cr1 O30 177.76(9) . . ?
F1 Cr1 O32 85.24(8) . . ?
F8 Cr1 O1 176.40(8) . . ?
F8 Cr1 O3 90.42(9) . . ?
F8 Cr1 O30 90.55(8) . . ?
F8 Cr1 O32 90.47(8) . . ?
O1 Cr1 O3 91.81(11) . . ?
O1 Cr1 O32 87.54(10) . . ?
O30 Cr1 O1 86.71(9) . . ?
O30 Cr1 O3 87.58(10) . . ?
O30 Cr1 O32 97.00(9) . . ?
O32 Cr1 O3 175.33(9) . . ?
F1 Cr2 F2 89.09(7) . . ?
F1 Cr2 O2 91.80(8) . . ?
F1 Cr2 O4 91.14(8) . . ?
F1 Cr2 O5 177.92(9) . . ?
F1 Cr2 O7 90.44(8) . . ?
F2 Cr2 O2 178.43(9) . . ?
F2 Cr2 O4 89.24(9) . . ?
F2 Cr2 O5 92.43(8) . . ?
F2 Cr2 O7 90.93(8) . . ?
O4 Cr2 O2 92.03(10) . . ?
O4 Cr2 O5 87.47(10) . . ?
O4 Cr2 O7 178.41(9) . . ?
O5 Cr2 O2 86.71(9) . . ?
O5 Cr2 O7 90.94(10) . . ?
O7 Cr2 O2 87.78(10) . . ?
F2 Cr3 O6 90.12(8) . . ?
F2 Cr3 O8 92.44(8) . . ?
F2 Cr3 O9 177.07(9) . . ?
F2 Cr3 O11 90.13(9) . . ?
F3 Cr3 F2 89.78(7) . . ?
F3 Cr3 O6 179.56(10) . . ?
F3 Cr3 O8 89.17(8) . . ?
F3 Cr3 O9 93.15(9) . . ?
F3 Cr3 O11 91.40(8) . . ?
O6 Cr3 O8 91.26(10) . . ?
O6 Cr3 O9 86.95(10) . . ?
O6 Cr3 O11 88.17(10) . . ?
O9 Cr3 O8 87.76(10) . . ?
O9 Cr3 O11 89.65(11) . . ?
O11 Cr3 O8 177.37(10) . . ?
F3 Cr4 F4 89.82(7) . . ?
F3 Cr4 O10 91.86(9) . . ?
F3 Cr4 O12 91.23(8) . . ?
F3 Cr4 O13 177.41(9) . . ?
F3 Cr4 O15 87.43(8) . . ?
F4 Cr4 O10 178.00(9) . . ?
F4 Cr4 O12 90.27(9) . . ?
F4 Cr4 O13 92.06(9) . . ?
F4 Cr4 O15 90.22(8) . . ?
O10 Cr4 O12 90.77(11) . . ?
O13 Cr4 O10 86.29(10) . . ?
O13 Cr4 O12 86.98(10) . . ?
O13 Cr4 O15 94.34(10) . . ?
O15 Cr4 O10 88.77(10) . . ?
O15 Cr4 O12 178.58(10) . . ?
F4 Cr5 F5 91.94(7) . . ?
F4 Cr5 O14 90.54(9) . . ?
F4 Cr5 O16 90.27(8) . . ?
F4 Cr5 O17 175.59(9) . . ?
F4 Cr5 O19 90.01(9) . . ?
F5 Cr5 O14 176.60(9) . . ?
F5 Cr5 O16 87.41(9) . . ?
F5 Cr5 O17 92.32(9) . . ?
F5 Cr5 O19 90.31(9) . . ?
O14 Cr5 O17 85.26(11) . . ?
O14 Cr5 O19 87.36(12) . . ?
O16 Cr5 O14 94.91(11) . . ?
O16 Cr5 O17 88.77(11) . . ?
O16 Cr5 O19 177.71(11) . . ?
O17 Cr5 O19 91.12(12) . . ?
F5 Cr6 O18 92.98(9) . . ?
F5 Cr6 O20 90.67(9) . . ?
F5 Cr6 O21 178.28(9) . . ?
F5 Cr6 O23 90.63(9) . . ?
F6 Cr6 F5 90.33(7) . . ?
F6 Cr6 O18 176.67(10) . . ?
F6 Cr6 O20 89.98(9) . . ?
F6 Cr6 O21 91.07(9) . . ?
F6 Cr6 O23 92.22(9) . . ?
O18 Cr6 O20 90.30(13) . . ?
O18 Cr6 O21 85.62(11) . . ?
O18 Cr6 O23 87.43(12) . . ?
O20 Cr6 O23 177.44(11) . . ?
O21 Cr6 O20 88.34(12) . . ?
O21 Cr6 O23 90.30(13) . . ?
F6 Cr7 O22 92.19(9) . . ?
F6 Cr7 O24 91.80(9) . . ?
F6 Cr7 O25 178.68(10) . . ?
F6 Cr7 O27 89.21(9) . . ?
F7 Cr7 F6 89.00(7) . . ?
F7 Cr7 O22 178.31(9) . . ?
F7 Cr7 O24 90.65(9) . . ?
F7 Cr7 O25 91.89(9) . . ?
F7 Cr7 O27 90.74(8) . . ?
O22 Cr7 O24 90.51(12) . . ?
O22 Cr7 O25 86.94(10) . . ?
O22 Cr7 O27 88.07(11) . . ?
O25 Cr7 O24 87.22(12) . . ?
O27 Cr7 O24 178.30(11) . . ?
O27 Cr7 O25 91.76(11) . . ?
F7 Cr8 F8 90.59(7) . . ?
F7 Cr8 O26 92.74(8) . . ?
F7 Cr8 O28 90.29(8) . . ?
F7 Cr8 O29 177.29(8) . . ?
F7 Cr8 O31 85.25(8) . . ?
F8 Cr8 O26 175.96(8) . . ?
F8 Cr8 O28 89.89(8) . . ?
F8 Cr8 O29 90.25(8) . . ?
F8 Cr8 O31 90.07(8) . . ?
O26 Cr8 O28 92.38(10) . . ?
O26 Cr8 O29 86.53(9) . . ?
O26 Cr8 O31 87.93(9) . . ?
O28 Cr8 O31 175.54(9) . . ?
O29 Cr8 O28 87.13(9) . . ?
O29 Cr8 O31 97.33(9) . . ?
Cr2 F1 Cr1 123.74(8) . . ?
Cr3 F2 Cr2 123.51(8) . . ?
Cr3 F3 Cr4 124.09(8) . . ?
Cr5 F4 Cr4 124.38(8) . . ?
Cr6 F5 Cr5 124.23(8) . . ?
Cr6 F6 Cr7 124.43(8) . . ?
Cr7 F7 Cr8 124.98(8) . . ?
Cr8 F8 Cr1 124.79(8) . . ?
C1 O1 Cr1 134.4(2) . . ?
C1 O2 Cr2 131.2(2) . . ?
C9 O3 Cr1 129.7(2) . . ?
C9 O4 Cr2 134.7(2) . . ?
C17 O5 Cr2 133.5(2) . . ?
C17 O6 Cr3 129.5(2) . . ?
C22 O7 Cr2 128.9(2) . . ?
C22 O8 Cr3 135.3(2) . . ?
C27 O9 Cr3 135.5(2) . . ?
C27 O10 Cr4 131.5(2) . . ?
C35 O11 Cr3 131.0(2) . . ?
C35 O12 Cr4 136.2(2) . . ?
C43 O13 Cr4 133.5(2) . . ?
C43 O14 Cr5 134.8(2) . . ?
C51 O15 Cr4 132.7(2) . . ?
C51 O16 Cr5 133.9(2) . . ?
C56 O17 Cr5 136.0(2) . . ?
C56 O18 Cr6 134.1(2) . . ?
C64 O19 Cr5 134.1(2) . . ?
C64 O20 Cr6 135.4(2) . . ?
C72 O21 Cr6 135.0(2) . . ?
C72 O22 Cr7 134.7(2) . . ?
C80 O23 Cr6 135.3(2) . . ?
C80 O24 Cr7 133.5(2) . . ?
C89 O25 Cr7 133.8(2) . . ?
C89 O26 Cr8 134.6(2) . . ?
C97 O27 Cr7 134.9(2) . . ?
C97 O28 Cr8 133.19(19) . . ?
C105 O29 Cr8 134.15(19) . . ?
C105 O30 Cr1 133.33(19) . . ?
C110 O31 Cr8 130.85(18) . . ?
C110 O32 Cr1 130.70(19) . . ?
O1 C1 O2 125.4(3) . . ?
O1 C1 C2 117.7(3) . . ?
O2 C1 C2 116.9(3) . . ?
C1 C2 C8 101.6(6) . . ?
C1 C2 C5 104.3(4) . . ?
C1 C2 C7 110.4(4) . . ?
C4 C2 C1 111.2(6) . . ?
C4 C2 C8 110.1(3) . . ?
C6 C2 C1 113.0(5) . . ?
C6 C2 C4 110.4(3) . . ?
C6 C2 C8 110.1(3) . . ?
C3 C2 C1 111.7(4) . . ?
C3 C2 C5 109.9(3) . . ?
C3 C2 C7 110.4(2) . . ?
C7 C2 C5 109.9(3) . . ?
O3 C9 C10 115.9(3) . . ?
O4 C9 O3 126.6(3) . . ?
O4 C9 C10 117.5(3) . . ?
C9 C10 C11 107.3(5) . . ?
C9 C10 C15 108.2(5) . . ?
C9 C10 C12 104.1(7) . . ?
C9 C10 C14 105.2(7) . . ?
C11 C10 C15 108.7(3) . . ?
C13 C10 C9 113.8(4) . . ?
C13 C10 C11 109.2(3) . . ?
C13 C10 C15 109.5(3) . . ?
C12 C10 C14 109.1(3) . . ?
C16 C10 C9 119.3(7) . . ?
C16 C10 C12 109.3(3) . . ?
C16 C10 C14 109.3(3) . . ?
O5 C17 C18 117.9(3) . . ?
O6 C17 O5 126.1(3) . . ?
O6 C17 C18 115.9(3) . . ?
C19 C18 C17 110.8(3) . . ?
C19 C18 C20 111.3(4) . . ?
C20 C18 C17 107.0(4) . . ?
C21 C18 C17 107.5(3) . . ?
C21 C18 C19 110.8(4) . . ?
C21 C18 C20 109.2(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C22 C23 117.0(3) . . ?
O8 C22 O7 125.0(3) . . ?
O8 C22 C23 117.9(3) . . ?
C22 C23 C24 105.5(4) . . ?
C25 C23 C22 112.0(3) . . ?
C25 C23 C24 109.0(4) . . ?
C26 C23 C22 110.1(3) . . ?
C26 C23 C24 108.5(5) . . ?
C26 C23 C25 111.5(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O9 C27 C28 116.6(3) . . ?
O10 C27 O9 125.4(3) . . ?
O10 C27 C28 118.1(3) . . ?
C27 C28 C31 108.0(3) . . ?
C29 C28 C27 107.1(4) . . ?
C29 C28 C31 109.5(2) . . ?
C33 C28 C27 112.2(3) . . ?
C33 C28 C29 110.2(2) . . ?
C33 C28 C31 109.8(2) . . ?
C30 C28 C27 112.0(8) . . ?
C30 C28 C34 109.8(3) . . ?
C32 C28 C27 109.1(8) . . ?
C32 C28 C30 109.9(3) . . ?
C32 C28 C34 109.7(3) . . ?
C34 C28 C27 106.3(7) . . ?
O11 C35 C36 118.7(3) . . ?
O12 C35 O11 125.4(3) . . ?
O12 C35 C36 115.9(3) . . ?
C35 C36 C39 108.8(3) . . ?
C35 C36 C38 102.7(7) . . ?
C37 C36 C35 111.9(3) . . ?
C37 C36 C39 110.1(2) . . ?
C37 C36 C41 110.3(2) . . ?
C41 C36 C35 106.5(3) . . ?
C41 C36 C39 109.2(2) . . ?
C40 C36 C35 119.0(7) . . ?
C40 C36 C38 109.9(3) . . ?
C40 C36 C42 110.1(3) . . ?
C42 C36 C35 105.3(7) . . ?
C42 C36 C38 109.5(3) . . ?
O13 C43 C44 117.7(3) . . ?
O14 C43 O13 125.1(3) . . ?
O14 C43 C44 117.2(3) . . ?
C43 C44 C47 109.2(3) . . ?
C43 C44 C48 109.9(5) . . ?
C43 C44 C50 102.2(5) . . ?
C45 C44 C43 105.8(4) . . ?
C45 C44 C47 109.7(2) . . ?
C49 C44 C43 111.5(4) . . ?
C49 C44 C45 110.8(2) . . ?
C49 C44 C47 109.8(2) . . ?
C46 C44 C43 114.7(5) . . ?
C46 C44 C48 110.3(3) . . ?
C46 C44 C50 110.1(3) . . ?
C48 C44 C50 109.4(3) . . ?
O15 C51 O16 125.5(3) . . ?
O15 C51 C52 117.4(3) . . ?
O16 C51 C52 117.0(3) . . ?
C51 C52 C53 111.2(4) . . ?
C51 C52 C55 103.5(3) . . ?
C54 C52 C51 110.5(4) . . ?
C54 C52 C53 109.7(4) . . ?
C54 C52 C55 110.8(5) . . ?
C55 C52 C53 111.0(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O17 C56 O18 125.5(3) . . ?
O17 C56 C57 117.3(3) . . ?
O18 C56 C57 117.1(3) . . ?
C59 C57 C56 108.9(4) . . ?
C61 C57 C56 110.8(3) . . ?
C61 C57 C59 110.4(2) . . ?
C63 C57 C56 105.8(4) . . ?
C63 C57 C59 110.5(2) . . ?
C63 C57 C61 110.3(2) . . ?
C58 C57 C56 113.4(7) . . ?
C58 C57 C60 110.3(3) . . ?
C58 C57 C62 110.2(3) . . ?
C60 C57 C56 105.8(9) . . ?
C62 C57 C56 106.8(7) . . ?
C62 C57 C60 110.2(3) . . ?
O19 C64 C65 118.1(3) . . ?
O20 C64 O19 125.2(3) . . ?
O20 C64 C65 116.6(3) . . ?
C64 C65 C70 107.4(4) . . ?
C64 C65 C67 99.6(5) . . ?
C66 C65 C64 108.8(4) . . ?
C66 C65 C70 108.4(3) . . ?
C68 C65 C64 113.6(4) . . ?
C68 C65 C66 109.8(3) . . ?
C68 C65 C70 108.8(3) . . ?
C69 C65 C64 111.1(6) . . ?
C69 C65 C67 108.7(3) . . ?
C71 C65 C64 118.2(6) . . ?
C71 C65 C67 109.1(3) . . ?
C71 C65 C69 109.4(3) . . ?
O21 C72 O22 125.2(3) . . ?
O21 C72 C73 117.8(3) . . ?
O22 C72 C73 117.0(3) . . ?
C72 C73 C77 111.6(4) . . ?
C72 C73 C79 104.9(4) . . ?
C72 C73 C76 101.4(6) . . ?
C75 C73 C72 111.3(4) . . ?
C75 C73 C77 110.0(2) . . ?
C75 C73 C79 109.8(3) . . ?
C77 C73 C79 109.1(2) . . ?
C74 C73 C72 110.8(5) . . ?
C74 C73 C76 109.4(3) . . ?
C78 C73 C72 115.3(6) . . ?
C78 C73 C74 109.8(3) . . ?
C78 C73 C76 109.7(3) . . ?
O23 C80 C81 117.4(3) . . ?
O24 C80 O23 125.0(3) . . ?
O24 C80 C81 117.6(3) . . ?
C84 C81 C80 110.6(4) . . ?
C84 C81 C88 109.5(3) . . ?
C86 C81 C80 108.3(4) . . ?
C86 C81 C84 109.7(3) . . ?
C86 C81 C88 109.5(3) . . ?
C88 C81 C80 109.4(4) . . ?
C83 C81 C80 105.3(5) . . ?
C83 C81 C85 109.5(3) . . ?
C83 C81 C87 109.7(3) . . ?
C85 C81 C80 110.4(5) . . ?
C87 C81 C80 112.2(6) . . ?
C87 C81 C85 109.6(3) . . ?
O25 C89 O26 126.0(3) . . ?
O25 C89 C90 117.8(3) . . ?
O26 C89 C90 116.2(3) . . ?
C89 C90 C92 106.4(6) . . ?
C89 C90 C96 101.3(6) . . ?
C89 C90 C94 103.0(3) . . ?
C89 C90 C95 112.0(3) . . ?
C92 C90 C96 109.4(3) . . ?
C93 C90 C89 118.9(6) . . ?
C93 C90 C92 110.0(3) . . ?
C93 C90 C96 110.1(3) . . ?
C91 C90 C89 112.4(4) . . ?
C91 C90 C94 109.9(2) . . ?
C91 C90 C95 110.4(2) . . ?
C95 C90 C94 108.8(2) . . ?
O27 C97 C98 117.5(3) . . ?
O28 C97 O27 125.6(3) . . ?
O28 C97 C98 116.9(3) . . ?
C97 C98 C102 107.3(4) . . ?
C97 C98 C99 102.3(9) . . ?
C97 C98 C103 107.9(10) . . ?
C100 C98 C97 108.7(4) . . ?
C100 C98 C102 107.2(3) . . ?
C104 C98 C97 112.2(3) . . ?
C104 C98 C100 107.6(3) . . ?
C104 C98 C102 113.6(5) . . ?
C101 C98 C97 115.6(10) . . ?
C101 C98 C99 107.3(4) . . ?
C101 C98 C103 115.5(14) . . ?
C103 C98 C99 107.2(4) . . ?
O29 C105 O30 125.1(3) . . ?
O29 C105 C106 117.9(3) . . ?
O30 C105 C106 117.0(3) . . ?
C105 C106 C109 104.8(3) . . ?
C107 C106 C105 111.3(3) . . ?
C107 C106 C109 110.6(4) . . ?
C108 C106 C105 110.7(3) . . ?
C108 C106 C107 109.8(3) . . ?
C108 C106 C109 109.5(3) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C106 C109 H10G 109.5 . . ?
C106 C109 H10H 109.5 . . ?
C106 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
O31 C110 C111 118.1(3) . . ?
O32 C110 O31 124.5(3) . . ?
O32 C110 C111 117.3(3) . . ?
C110 C111 C114 103.9(3) . . ?
C112 C111 C110 111.9(3) . . ?
C112 C111 C113 110.7(4) . . ?
C112 C111 C114 109.1(4) . . ?
C113 C111 C110 111.1(3) . . ?
C113 C111 C114 109.8(4) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C11 H11J 109.5 . . ?
C10 C11 H11K 109.5 . . ?
C10 C11 H11L 109.5 . . ?
H11J C11 H11K 109.5 . . ?
H11J C11 H11L 109.5 . . ?
H11K C11 H11L 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C79 H79A 109.5 . . ?
C73 C79 H79B 109.5 . . ?
C73 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C81 C88 H88A 109.5 . . ?
C81 C88 H88B 109.5 . . ?
C81 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C96 H96A 109.5 . . ?
C90 C96 H96B 109.5 . . ?
C90 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C100 H10J 109.5 . . ?
C98 C100 H10K 109.5 . . ?
C98 C100 H10L 109.5 . . ?
H10J C100 H10K 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
C98 C102 H10M 109.5 . . ?
C98 C102 H10N 109.5 . . ?
C98 C102 H10O 109.5 . . ?
H10M C102 H10N 109.5 . . ?
H10M C102 H10O 109.5 . . ?
H10N C102 H10O 109.5 . . ?
C98 C104 H10P 109.5 . . ?
C98 C104 H10Q 109.5 . . ?
C98 C104 H10R 109.5 . . ?
H10P C104 H10Q 109.5 . . ?
H10P C104 H10R 109.5 . . ?
H10Q C104 H10R 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
C65 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C85 H85A 109.5 . . ?
C81 C85 H85B 109.5 . . ?
C81 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
C90 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C101 H10S 109.5 . . ?
C98 C101 H10T 109.5 . . ?
C98 C101 H10U 109.5 . . ?
H10S C101 H10T 109.5 . . ?
H10S C101 H10U 109.5 . . ?
H10T C101 H10U 109.5 . . ?
C98 C103 H10V 109.5 . . ?
C98 C103 H10W 109.5 . . ?
C98 C103 H10X 109.5 . . ?
H10V C103 H10W 109.5 . . ?
H10V C103 H10X 109.5 . . ?
H10W C103 H10X 109.5 . . ?
H1A S1 H1B 104(4) . . ?
H1A S1 H1C 132(5) . . ?
H1B S1 H1C 112(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.329
_oxdiff_exptl_absorpt_empirical_full_min 0.629
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_arepw1442_3_150_00
_database_code_depnum_ccdc_archive 'CCDC 1920754'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.85(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.73 S0.87'
_chemical_formula_weight         2241.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8985(11)
_cell_length_b                   16.5023(4)
_cell_length_c                   44.0954(16)
_cell_angle_alpha                90
_cell_angle_beta                 111.428(4)
_cell_angle_gamma                90
_cell_volume                     23639.4(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12798
_cell_measurement_temperature    149.8(5)
_cell_measurement_theta_max      27.2120
_cell_measurement_theta_min      3.5680
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9374
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            59475
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.278
_diffrn_ambient_temperature      149.8(5)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  10.00   1.00   20.00    --  -18.77 -99.00  90.00   26
  2  ω     18.00  88.00   1.00   20.00    --   20.10  57.00  60.00   70
  3  ω     -7.00  81.00   1.00   20.00    --   20.10  37.00-150.00   88
  4  ω     24.00  61.00   1.00   20.00    --   20.10 -99.00   0.00   37
  5  ω    -49.00   6.00   1.00   20.00    --   20.10 -57.00 -90.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15604
_reflns_number_total             24082
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         24082
_refine_ls_number_restraints     729
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+31.9162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 O74-O6
 2.4 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
6.a Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C),
 C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C86(H86A,
 H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,H79C), C81(H81A,H81B,
 H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C91(H91A,
 H91B,H91C)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F),
 C101(H10G,H10H,H10I), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57550(2) 0.51910(4) 0.66409(2) 0.01942(14) Uani 1 1 d . . . . .
Cr2 Cr 0.49887(2) 0.38827(4) 0.65972(2) 0.02472(16) Uani 1 1 d . . . . .
Cr3 Cr 0.48124(2) 0.19206(4) 0.63693(2) 0.02636(16) Uani 1 1 d . . . . .
Cr4 Cr 0.53252(2) 0.05153(4) 0.61055(2) 0.02375(15) Uani 1 1 d . . . . .
Cr5 Cr 0.61265(2) 0.04938(4) 0.58407(2) 0.02041(15) Uani 1 1 d . . . . .
Cr6 Cr 0.68953(2) 0.18033(4) 0.59069(2) 0.02164(15) Uani 1 1 d . . . . .
Cr7 Cr 0.69863(2) 0.38144(4) 0.60367(2) 0.02091(15) Uani 1 1 d . . . . .
Cr8 Cr 0.66048(2) 0.51315(4) 0.64348(2) 0.02035(15) Uani 1 1 d . . . . .
F1 F 0.54073(6) 0.42844(12) 0.64542(5) 0.0215(5) Uani 1 1 d . . . . .
F2 F 0.51691(6) 0.28076(12) 0.65600(5) 0.0231(5) Uani 1 1 d . . . . .
F3 F 0.51598(6) 0.16122(12) 0.61380(5) 0.0222(5) Uani 1 1 d . . . . .
F4 F 0.58615(6) 0.08608(12) 0.61318(5) 0.0239(5) Uani 1 1 d . . . . .
F5 F 0.63342(6) 0.15670(12) 0.58403(5) 0.0216(5) Uani 1 1 d . . . . .
F6 F 0.68558(6) 0.27486(12) 0.61425(5) 0.0226(5) Uani 1 1 d . . . . .
F7 F 0.65464(6) 0.42212(12) 0.61511(5) 0.0208(5) Uani 1 1 d . . . . .
F8 F 0.62154(6) 0.46394(12) 0.65932(5) 0.0210(5) Uani 1 1 d . . . . .
O7 O 0.53019(8) 0.58220(16) 0.66771(7) 0.0288(7) Uani 1 1 d . . . . .
O8 O 0.47894(9) 0.49723(17) 0.66287(8) 0.0405(8) Uani 1 1 d . . . . .
O9 O 0.58946(8) 0.47271(16) 0.70758(6) 0.0271(6) Uani 1 1 d . . . . .
O10 O 0.53667(9) 0.39145(17) 0.70511(7) 0.0314(7) Uani 1 1 d . . . . .
O11 O 0.45672(9) 0.34916(18) 0.67524(8) 0.0402(8) Uani 1 1 d . . . . .
O12 O 0.44547(10) 0.21989(18) 0.66061(9) 0.0460(9) Uani 1 1 d . . . . .
O13 O 0.45944(9) 0.38701(17) 0.61474(7) 0.0370(8) Uani 1 1 d . . . . .
O14 O 0.44761(9) 0.25798(18) 0.59989(7) 0.0401(8) Uani 1 1 d . . . . .
O15 O 0.44243(9) 0.10450(18) 0.61798(9) 0.0479(9) Uani 1 1 d . . . . .
O16 O 0.47909(9) 0.00801(16) 0.60672(8) 0.0378(8) Uani 1 1 d . . . . .
O17 O 0.51250(10) 0.12338(17) 0.67375(7) 0.0375(8) Uani 1 1 d . . . . .
O18 O 0.55233(9) 0.04099(17) 0.65787(7) 0.0361(7) Uani 1 1 d . . . . .
O19 O 0.54805(10) -0.06088(16) 0.60903(8) 0.0384(8) Uani 1 1 d . . . . .
O20 O 0.59387(8) -0.06160(15) 0.58438(7) 0.0284(7) Uani 1 1 d . . . . .
O21 O 0.51160(8) 0.06620(17) 0.56343(7) 0.0296(7) Uani 1 1 d . . . . .
O22 O 0.56438(8) 0.08183(15) 0.54664(6) 0.0246(6) Uani 1 1 d . . . . .
O23 O 0.63842(8) 0.01062(16) 0.55404(7) 0.0277(6) Uani 1 1 d . . . . .
O24 O 0.69591(8) 0.08473(16) 0.56687(7) 0.0285(7) Uani 1 1 d . . . . .
O25 O 0.66173(8) 0.01911(15) 0.62170(6) 0.0269(6) Uani 1 1 d . . . . .
O26 O 0.70888(8) 0.11779(16) 0.63119(7) 0.0285(7) Uani 1 1 d . . . . .
O27 O 0.74666(8) 0.20636(16) 0.59789(7) 0.0290(7) Uani 1 1 d . . . . .
O28 O 0.74496(8) 0.34154(16) 0.59299(7) 0.0283(7) Uani 1 1 d . . . . .
O29 O 0.67049(8) 0.23823(16) 0.54884(6) 0.0261(6) Uani 1 1 d . . . . .
O30 O 0.66096(8) 0.36858(16) 0.55853(6) 0.0267(6) Uani 1 1 d . . . . .
O31 O 0.71165(8) 0.48919(16) 0.59187(7) 0.0296(7) Uani 1 1 d . . . . .
O32 O 0.69851(8) 0.56986(16) 0.62761(7) 0.0322(7) Uani 1 1 d . . . . .
O33 O 0.73721(8) 0.39308(16) 0.64855(7) 0.0276(6) Uani 1 1 d . . . . .
O34 O 0.70565(8) 0.45835(18) 0.67757(7) 0.0329(7) Uani 1 1 d . . . . .
O35 O 0.66806(8) 0.60350(16) 0.67361(7) 0.0294(7) Uani 1 1 d . . . . .
O36 O 0.61071(8) 0.61067(15) 0.68503(6) 0.0244(6) Uani 1 1 d . . . . .
O37 O 0.61557(8) 0.56087(15) 0.60680(6) 0.0239(6) Uani 1 1 d . . . . .
O38 O 0.55879(8) 0.55795(15) 0.61899(6) 0.0234(6) Uani 1 1 d . . . . .
C1 C 0.49412(12) 0.5668(3) 0.66521(10) 0.0273(9) Uani 1 1 d . . . . .
C2 C 0.46619(13) 0.6393(3) 0.66339(13) 0.0405(12) Uani 1 1 d . . . . .
C3 C 0.43000(16) 0.6131(3) 0.67281(15) 0.0635(17) Uani 1 1 d . U . . .
H3A H 0.4135 0.5727 0.6572 0.095 Uiso 1 1 calc GR . . . .
H3B H 0.4128 0.6604 0.6725 0.095 Uiso 1 1 calc GR . . . .
H3C H 0.4404 0.5896 0.6947 0.095 Uiso 1 1 calc GR . . . .
C4 C 0.44971(16) 0.6664(3) 0.62727(15) 0.071(2) Uani 1 1 d . U . . .
H4A H 0.4729 0.6790 0.6206 0.107 Uiso 1 1 calc GR . . . .
H4B H 0.4325 0.7148 0.6248 0.107 Uiso 1 1 calc GR . . . .
H4C H 0.4333 0.6227 0.6136 0.107 Uiso 1 1 calc GR . . . .
C5 C 0.49071(19) 0.7079(4) 0.6838(2) 0.111(3) Uani 1 1 d . U . . .
H5A H 0.5022 0.6911 0.7067 0.166 Uiso 1 1 calc GR . . . .
H5B H 0.4727 0.7550 0.6817 0.166 Uiso 1 1 calc GR . . . .
H5C H 0.5131 0.7225 0.6765 0.166 Uiso 1 1 calc GR . . . .
C6 C 0.57138(12) 0.4233(2) 0.71974(9) 0.0240(9) Uani 1 1 d . . . . .
C7 C 0.59374(14) 0.4026(3) 0.75564(11) 0.0392(11) Uani 1 1 d . . . . .
C8 C 0.56754(19) 0.3478(4) 0.76799(13) 0.0706(18) Uani 1 1 d . . . . .
H8A H 0.5412 0.3743 0.7646 0.106 Uiso 1 1 calc GR . . . .
H8B H 0.5820 0.3373 0.7913 0.106 Uiso 1 1 calc GR . . . .
H8C H 0.5626 0.2964 0.7560 0.106 Uiso 1 1 calc GR . . . .
C9 C 0.6035(2) 0.4804(4) 0.77550(13) 0.081(2) Uani 1 1 d . . . . .
H9A H 0.6189 0.5172 0.7667 0.121 Uiso 1 1 calc GR . . . .
H9B H 0.6200 0.4678 0.7983 0.121 Uiso 1 1 calc GR . . . .
H9C H 0.5777 0.5065 0.7744 0.121 Uiso 1 1 calc GR . . . .
C10 C 0.63445(17) 0.3615(4) 0.75880(14) 0.081(2) Uani 1 1 d . . . . .
H10A H 0.6287 0.3105 0.7466 0.121 Uiso 1 1 calc GR . . . .
H10B H 0.6504 0.3504 0.7818 0.121 Uiso 1 1 calc GR . . . .
H10C H 0.6503 0.3974 0.7500 0.121 Uiso 1 1 calc GR . . . .
C11 C 0.43991(12) 0.2823(3) 0.67455(10) 0.0294(10) Uani 1 1 d D . . . .
C12 C 0.41072(11) 0.2763(2) 0.69305(10) 0.0497(13) Uani 1 1 d D U . . .
C19 C 0.44059(11) 0.3325(3) 0.59533(9) 0.0305(10) Uani 1 1 d D . . . .
C20 C 0.40568(11) 0.3572(3) 0.56416(9) 0.0449(12) Uani 1 1 d D U . . .
C27 C 0.44724(12) 0.0348(2) 0.60942(10) 0.0298(10) Uani 1 1 d D . . . .
C28 C 0.41136(11) -0.0243(2) 0.60311(10) 0.0485(13) Uani 1 1 d D U . . .
C35 C 0.53992(13) 0.0701(3) 0.67887(9) 0.0299(10) Uani 1 1 d D . . . .
C36 C 0.55927(11) 0.0397(2) 0.71378(8) 0.0561(12) Uani 1 1 d D U . . .
C43 C 0.57304(13) -0.0954(2) 0.59887(10) 0.0274(9) Uani 1 1 d D . . . .
C44 C 0.58026(10) -0.18596(17) 0.60602(8) 0.0387(10) Uani 1 1 d D U . . .
C51 C 0.52707(12) 0.0910(2) 0.54360(10) 0.0251(9) Uani 1 1 d . . . . .
C52 C 0.49981(13) 0.1392(3) 0.51409(10) 0.0340(11) Uani 1 1 d . . . . .
C53 C 0.51304(15) 0.1277(3) 0.48528(11) 0.0513(14) Uani 1 1 d . . . . .
H53A H 0.5417 0.1451 0.4912 0.077 Uiso 1 1 calc GR . . . .
H53B H 0.4954 0.1603 0.4669 0.077 Uiso 1 1 calc DGR . . . .
H53C H 0.5106 0.0704 0.4791 0.077 Uiso 1 1 calc GR . . . .
C54 C 0.50601(18) 0.2277(3) 0.52603(13) 0.0591(16) Uani 1 1 d . . . . .
H54A H 0.4983 0.2331 0.5452 0.089 Uiso 1 1 calc GR . . . .
H54B H 0.4887 0.2634 0.5087 0.089 Uiso 1 1 calc GR . . . .
H54C H 0.5350 0.2428 0.5319 0.089 Uiso 1 1 calc GR . . . .
C55 C 0.45454(14) 0.1150(3) 0.50521(13) 0.0579(15) Uani 1 1 d . . . . .
H55A H 0.4511 0.0575 0.4993 0.087 Uiso 1 1 calc GR . . . .
H55B H 0.4372 0.1477 0.4867 0.087 Uiso 1 1 calc GR . . . .
H55C H 0.4464 0.1243 0.5239 0.087 Uiso 1 1 calc GR . . . .
C56 C 0.67275(13) 0.0272(2) 0.55251(10) 0.0273(9) Uani 1 1 d . . . . .
C57 C 0.68880(14) -0.0274(3) 0.53157(12) 0.0409(12) Uani 1 1 d . . . . .
C58 C 0.73000(19) -0.0610(4) 0.55323(17) 0.092(2) Uani 1 1 d . . . . .
H58A H 0.7481 -0.0164 0.5646 0.138 Uiso 1 1 calc GR . . . .
H58B H 0.7426 -0.0903 0.5399 0.138 Uiso 1 1 calc GR . . . .
H58C H 0.7261 -0.0981 0.5692 0.138 Uiso 1 1 calc GR . . . .
C59 C 0.69594(19) 0.0260(4) 0.50595(15) 0.0748(19) Uani 1 1 d . . . . .
H59A H 0.7049 -0.0077 0.4915 0.112 Uiso 1 1 calc GR . . . .
H59B H 0.7172 0.0662 0.5167 0.112 Uiso 1 1 calc GR . . . .
H59C H 0.6703 0.0538 0.4932 0.112 Uiso 1 1 calc GR . . . .
C60 C 0.65858(18) -0.0937(4) 0.51514(17) 0.085(2) Uani 1 1 d . . . . .
H60A H 0.6550 -0.1293 0.5317 0.127 Uiso 1 1 calc GR . . . .
H60B H 0.6691 -0.1253 0.5010 0.127 Uiso 1 1 calc GR . . . .
H60C H 0.6320 -0.0696 0.5020 0.127 Uiso 1 1 calc GR . . . .
C61 C 0.69546(13) 0.0523(2) 0.63797(10) 0.0259(9) Uani 1 1 d . . . . .
C62 C 0.72311(14) 0.0066(3) 0.66829(11) 0.0373(11) Uani 1 1 d . . . . .
C63 C 0.73674(19) -0.0712(4) 0.65585(14) 0.076(2) Uani 1 1 d . . . . .
H63A H 0.7124 -0.1006 0.6416 0.114 Uiso 1 1 calc GR . . . .
H63B H 0.7523 -0.1055 0.6744 0.114 Uiso 1 1 calc GR . . . .
H63C H 0.7542 -0.0569 0.6436 0.114 Uiso 1 1 calc GR . . . .
C64 C 0.69796(16) -0.0156(3) 0.68894(12) 0.0543(15) Uani 1 1 d . . . . .
H64A H 0.6901 0.0339 0.6975 0.081 Uiso 1 1 calc GR . . . .
H64B H 0.7145 -0.0501 0.7071 0.081 Uiso 1 1 calc GR . . . .
H64C H 0.6731 -0.0449 0.6755 0.081 Uiso 1 1 calc GR . . . .
C65 C 0.75950(16) 0.0571(4) 0.68774(13) 0.073(2) Uani 1 1 d . . . . .
H65A H 0.7755 0.0710 0.6742 0.110 Uiso 1 1 calc GR . . . .
H65B H 0.7769 0.0264 0.7068 0.110 Uiso 1 1 calc GR . . . .
H65C H 0.7500 0.1068 0.6949 0.110 Uiso 1 1 calc GR . . . .
C66 C 0.76258(12) 0.2735(3) 0.59595(10) 0.0279(10) Uani 1 1 d . . . . .
C67 C 0.80653(14) 0.2712(3) 0.59672(13) 0.0424(12) Uani 1 1 d . . . . .
C68 C 0.83305(15) 0.2327(3) 0.62891(15) 0.0640(17) Uani 1 1 d . . . . .
H68A H 0.8325 0.2667 0.6470 0.096 Uiso 1 1 calc GR . . . .
H68B H 0.8614 0.2278 0.6298 0.096 Uiso 1 1 calc GR . . . .
H68C H 0.8223 0.1788 0.6307 0.096 Uiso 1 1 calc GR . . . .
C69 C 0.82204(15) 0.3566(3) 0.59380(16) 0.0640(17) Uani 1 1 d . . . . .
H69A H 0.8037 0.3818 0.5736 0.096 Uiso 1 1 calc GR . . . .
H69B H 0.8499 0.3533 0.5935 0.096 Uiso 1 1 calc GR . . . .
H69C H 0.8224 0.3893 0.6125 0.096 Uiso 1 1 calc GR . . . .
C70 C 0.80615(19) 0.2183(4) 0.56814(17) 0.080(2) Uani 1 1 d . . . . .
H70A H 0.7880 0.2427 0.5477 0.119 Uiso 1 1 calc GR . . . .
H70B H 0.7961 0.1641 0.5704 0.119 Uiso 1 1 calc GR . . . .
H70C H 0.8341 0.2143 0.5680 0.119 Uiso 1 1 calc GR . . . .
C71 C 0.65710(12) 0.3085(3) 0.53981(10) 0.0253(9) Uani 1 1 d . . . . .
C72 C 0.63553(14) 0.3237(3) 0.50358(10) 0.0333(10) Uani 1 1 d . . . . .
C73 C 0.6646(2) 0.3767(4) 0.49322(13) 0.0728(19) Uani 1 1 d . . . . .
H73A H 0.6685 0.4289 0.5045 0.109 Uiso 1 1 calc GR . . . .
H73B H 0.6527 0.3857 0.4696 0.109 Uiso 1 1 calc GR . . . .
H73C H 0.6913 0.3494 0.4988 0.109 Uiso 1 1 calc GR . . . .
C74 C 0.62734(17) 0.2446(3) 0.48434(12) 0.0574(15) Uani 1 1 d . . . . .
H74A H 0.6534 0.2159 0.4887 0.086 Uiso 1 1 calc GR . . . .
H74B H 0.6146 0.2565 0.4610 0.086 Uiso 1 1 calc GR . . . .
H74C H 0.6088 0.2106 0.4910 0.086 Uiso 1 1 calc GR . . . .
C75 C 0.59494(19) 0.3669(4) 0.49728(14) 0.089(2) Uani 1 1 d . . . . .
H75A H 0.5776 0.3340 0.5057 0.133 Uiso 1 1 calc GR . . . .
H75B H 0.5808 0.3751 0.4738 0.133 Uiso 1 1 calc GR . . . .
H75C H 0.6002 0.4196 0.5083 0.133 Uiso 1 1 calc GR . . . .
C76 C 0.71155(12) 0.5565(2) 0.60500(10) 0.0284(10) Uani 1 1 d D . . . .
C77 C 0.72851(13) 0.6284(2) 0.59220(11) 0.0561(14) Uani 1 1 d D U . . .
C84 C 0.73400(13) 0.4154(3) 0.67484(10) 0.0370(11) Uani 1 1 d D . . . .
C85 C 0.76808(15) 0.3908(3) 0.70683(11) 0.0994(19) Uani 1 1 d D U . . .
C92 C 0.64772(12) 0.6297(2) 0.68984(9) 0.0216(9) Uani 1 1 d . . . . .
C93 C 0.66975(12) 0.6856(2) 0.71814(10) 0.0265(9) Uani 1 1 d . . . . .
C94 C 0.69241(17) 0.6288(3) 0.74656(12) 0.0571(15) Uani 1 1 d . . . . .
H94A H 0.7063 0.6609 0.7662 0.086 Uiso 1 1 calc GR . . . .
H94B H 0.7128 0.5970 0.7412 0.086 Uiso 1 1 calc GR . . . .
H94C H 0.6726 0.5922 0.7504 0.086 Uiso 1 1 calc GR . . . .
C95 C 0.63924(15) 0.7381(3) 0.72709(12) 0.0517(14) Uani 1 1 d . . . . .
H95A H 0.6234 0.7717 0.7084 0.077 Uiso 1 1 calc GR . . . .
H95B H 0.6544 0.7731 0.7455 0.077 Uiso 1 1 calc GR . . . .
H95C H 0.6204 0.7032 0.7331 0.077 Uiso 1 1 calc GR . . . .
C96 C 0.70070(13) 0.7394(3) 0.71020(11) 0.0375(11) Uani 1 1 d . . . . .
H96A H 0.7211 0.7053 0.7059 0.056 Uiso 1 1 calc GR . . . .
H96B H 0.7146 0.7751 0.7287 0.056 Uiso 1 1 calc GR . . . .
H96C H 0.6861 0.7723 0.6909 0.056 Uiso 1 1 calc GR . . . .
C97 C 0.57698(12) 0.5553(2) 0.59899(9) 0.0215(9) Uani 1 1 d . . . . .
C98 C 0.55095(13) 0.5382(2) 0.56351(10) 0.0319(10) Uani 1 1 d . . . . .
C99 C 0.54528(15) 0.4454(2) 0.56190(12) 0.0432(12) Uani 1 1 d . . . . .
H99A H 0.5723 0.4191 0.5685 0.065 Uiso 1 1 calc GR . . . .
H99B H 0.5285 0.4294 0.5396 0.065 Uiso 1 1 calc GR . . . .
H99C H 0.5314 0.4288 0.5766 0.065 Uiso 1 1 calc GR . . . .
C100 C 0.50923(15) 0.5802(3) 0.55360(12) 0.0542(15) Uani 1 1 d . . . . .
H10D H 0.4954 0.5636 0.5683 0.081 Uiso 1 1 calc GR . . . .
H10E H 0.4923 0.5649 0.5312 0.081 Uiso 1 1 calc GR . . . .
H10F H 0.5132 0.6390 0.5549 0.081 Uiso 1 1 calc GR . . . .
C101 C 0.57349(18) 0.5630(3) 0.54081(12) 0.0560(15) Uani 1 1 d . . . . .
H10G H 0.5790 0.6214 0.5428 0.084 Uiso 1 1 calc GR . . . .
H10H H 0.5563 0.5500 0.5182 0.084 Uiso 1 1 calc GR . . . .
H10I H 0.5996 0.5334 0.5469 0.084 Uiso 1 1 calc GR . . . .
C13 C 0.38060(19) 0.2063(3) 0.68092(19) 0.081(3) Uani 0.816(7) 1 d D U P A 1
H13A H 0.3959 0.1557 0.6823 0.122 Uiso 0.816(7) 1 calc R . P A 1
H13B H 0.3638 0.2018 0.6944 0.122 Uiso 0.816(7) 1 calc R . P A 1
H13C H 0.3627 0.2161 0.6582 0.122 Uiso 0.816(7) 1 calc R . P A 1
C15 C 0.38733(19) 0.3552(3) 0.69107(19) 0.076(3) Uani 0.816(7) 1 d D U P A 1
H15A H 0.4070 0.3999 0.6989 0.114 Uiso 0.816(7) 1 calc R . P A 1
H15B H 0.3695 0.3654 0.6684 0.114 Uiso 0.816(7) 1 calc R . P A 1
H15C H 0.3705 0.3511 0.7046 0.114 Uiso 0.816(7) 1 calc R . P A 1
C17 C 0.4388(2) 0.2610(5) 0.72827(13) 0.102(3) Uani 0.816(7) 1 d D U P A 1
H17A H 0.4582 0.3062 0.7360 0.152 Uiso 0.816(7) 1 calc R . P A 1
H17B H 0.4222 0.2564 0.7419 0.152 Uiso 0.816(7) 1 calc R . P A 1
H17C H 0.4542 0.2106 0.7295 0.152 Uiso 0.816(7) 1 calc R . P A 1
C21 C 0.3866(3) 0.2846(4) 0.5427(2) 0.112(4) Uani 0.770(7) 1 d D U P B 1
H21A H 0.4078 0.2567 0.5368 0.168 Uiso 0.770(7) 1 calc R . P B 1
H21B H 0.3753 0.2472 0.5545 0.168 Uiso 0.770(7) 1 calc R . P B 1
H21C H 0.3645 0.3031 0.5228 0.168 Uiso 0.770(7) 1 calc R . P B 1
C23 C 0.4229(2) 0.4145(5) 0.54525(18) 0.103(4) Uani 0.770(7) 1 d D U P B 1
H23A H 0.4433 0.3858 0.5388 0.155 Uiso 0.770(7) 1 calc R . P B 1
H23B H 0.4005 0.4336 0.5257 0.155 Uiso 0.770(7) 1 calc R . P B 1
H23C H 0.4359 0.4609 0.5590 0.155 Uiso 0.770(7) 1 calc R . P B 1
C25 C 0.3741(2) 0.4026(6) 0.57393(19) 0.102(4) Uani 0.770(7) 1 d D U P B 1
H25A H 0.3628 0.3663 0.5861 0.153 Uiso 0.770(7) 1 calc R . P B 1
H25B H 0.3873 0.4491 0.5876 0.153 Uiso 0.770(7) 1 calc R . P B 1
H25C H 0.3518 0.4218 0.5543 0.153 Uiso 0.770(7) 1 calc R . P B 1
C29 C 0.4136(3) -0.0941(6) 0.5810(3) 0.080(3) Uani 0.80(2) 1 d D U P C 1
H29A H 0.4396 -0.1233 0.5911 0.120 Uiso 0.80(2) 1 calc R . P C 1
H29B H 0.3905 -0.1314 0.5778 0.120 Uiso 0.80(2) 1 calc R . P C 1
H29C H 0.4120 -0.0726 0.5599 0.120 Uiso 0.80(2) 1 calc R . P C 1
C31 C 0.37096(18) 0.0224(5) 0.5879(3) 0.072(3) Uani 0.80(2) 1 d D U P C 1
H31A H 0.3701 0.0668 0.6024 0.108 Uiso 0.80(2) 1 calc R . P C 1
H31B H 0.3691 0.0445 0.5668 0.108 Uiso 0.80(2) 1 calc R . P C 1
H31C H 0.3477 -0.0143 0.5848 0.108 Uiso 0.80(2) 1 calc R . P C 1
C33 C 0.4159(3) -0.0561(7) 0.63685(16) 0.096(4) Uani 0.80(2) 1 d D U P C 1
H33A H 0.4419 -0.0858 0.6462 0.144 Uiso 0.80(2) 1 calc R . P C 1
H33B H 0.4158 -0.0104 0.6510 0.144 Uiso 0.80(2) 1 calc R . P C 1
H33C H 0.3929 -0.0924 0.6349 0.144 Uiso 0.80(2) 1 calc R . P C 1
C38 C 0.52528(16) 0.0051(4) 0.72385(15) 0.0709(18) Uani 0.858(6) 1 d D U P D 1
H38A H 0.5045 0.0469 0.7216 0.106 Uiso 0.858(6) 1 calc R . P D 1
H38B H 0.5125 -0.0411 0.7099 0.106 Uiso 0.858(6) 1 calc R . P D 1
H38C H 0.5370 -0.0128 0.7466 0.106 Uiso 0.858(6) 1 calc R . P D 1
C40 C 0.57936(19) 0.1107(4) 0.73598(15) 0.0789(19) Uani 0.858(6) 1 d D U P D 1
H40A H 0.5587 0.1527 0.7339 0.118 Uiso 0.858(6) 1 calc R . P D 1
H40B H 0.5909 0.0920 0.7586 0.118 Uiso 0.858(6) 1 calc R . P D 1
H40C H 0.6014 0.1331 0.7297 0.118 Uiso 0.858(6) 1 calc R . P D 1
C42 C 0.59167(17) -0.0250(4) 0.71724(15) 0.0684(17) Uani 0.858(6) 1 d D U P D 1
H42A H 0.6135 -0.0025 0.7107 0.103 Uiso 0.858(6) 1 calc R . P D 1
H42B H 0.6035 -0.0429 0.7400 0.103 Uiso 0.858(6) 1 calc R . P D 1
H42C H 0.5789 -0.0712 0.7032 0.103 Uiso 0.858(6) 1 calc R . P D 1
C45 C 0.6026(5) -0.2318(10) 0.5873(4) 0.040(2) Uani 0.316(17) 1 d D U P E 1
H45A H 0.5864 -0.2292 0.5639 0.060 Uiso 0.316(17) 1 calc R . P E 1
H45B H 0.6297 -0.2071 0.5916 0.060 Uiso 0.316(17) 1 calc R . P E 1
H45C H 0.6062 -0.2885 0.5943 0.060 Uiso 0.316(17) 1 calc R . P E 1
C47 C 0.5379(2) -0.2241(10) 0.5992(4) 0.042(2) Uani 0.316(17) 1 d D U P E 1
H47A H 0.5237 -0.1945 0.6112 0.063 Uiso 0.316(17) 1 calc R . P E 1
H47B H 0.5217 -0.2212 0.5758 0.063 Uiso 0.316(17) 1 calc DR . P E 1
H47C H 0.5413 -0.2809 0.6061 0.063 Uiso 0.316(17) 1 calc R . P E 1
C49 C 0.6054(5) -0.1897(10) 0.64256(13) 0.054(2) Uani 0.316(17) 1 d D U P E 1
H49A H 0.5909 -0.1602 0.6544 0.081 Uiso 0.316(17) 1 calc R . P E 1
H49B H 0.6090 -0.2464 0.6497 0.081 Uiso 0.316(17) 1 calc R . P E 1
H49C H 0.6325 -0.1649 0.6470 0.081 Uiso 0.316(17) 1 calc R . P E 1
C78 C 0.7336(2) 0.7028(3) 0.61380(17) 0.083(2) Uani 0.781(6) 1 d D U P F 1
H78A H 0.7069 0.7173 0.6149 0.124 Uiso 0.781(6) 1 calc R . P F 1
H78B H 0.7532 0.6907 0.6357 0.124 Uiso 0.781(6) 1 calc R . P F 1
H78C H 0.7439 0.7482 0.6046 0.124 Uiso 0.781(6) 1 calc R . P F 1
C80 C 0.6973(2) 0.6463(4) 0.55824(16) 0.092(2) Uani 0.781(6) 1 d D U P F 1
H80A H 0.6709 0.6613 0.5598 0.138 Uiso 0.781(6) 1 calc R . P F 1
H80B H 0.7073 0.6912 0.5486 0.138 Uiso 0.781(6) 1 calc R . P F 1
H80C H 0.6936 0.5980 0.5445 0.138 Uiso 0.781(6) 1 calc R . P F 1
C82 C 0.76971(19) 0.6051(4) 0.5902(2) 0.084(2) Uani 0.781(6) 1 d D U P F 1
H82A H 0.7661 0.5573 0.5762 0.127 Uiso 0.781(6) 1 calc R . P F 1
H82B H 0.7801 0.6502 0.5809 0.127 Uiso 0.781(6) 1 calc R . P F 1
H82C H 0.7894 0.5928 0.6121 0.127 Uiso 0.781(6) 1 calc R . P F 1
C86 C 0.7918(3) 0.4691(4) 0.7203(2) 0.103(2) Uani 0.709(7) 1 d D U P G 1
H86A H 0.7730 0.5096 0.7234 0.155 Uiso 0.709(7) 1 calc R . P G 1
H86B H 0.8139 0.4579 0.7412 0.155 Uiso 0.709(7) 1 calc R . P G 1
H86C H 0.8038 0.4899 0.7049 0.155 Uiso 0.709(7) 1 calc R . P G 1
C88 C 0.7972(3) 0.3272(5) 0.7020(2) 0.104(2) Uani 0.709(7) 1 d D U P G 1
H88A H 0.8184 0.3135 0.7231 0.156 Uiso 0.709(7) 1 calc R . P G 1
H88B H 0.7816 0.2784 0.6922 0.156 Uiso 0.709(7) 1 calc R . P G 1
H88C H 0.8104 0.3490 0.6875 0.156 Uiso 0.709(7) 1 calc R . P G 1
C90 C 0.7486(2) 0.3593(6) 0.7305(2) 0.103(2) Uani 0.709(7) 1 d D U P G 1
H90A H 0.7300 0.4005 0.7334 0.155 Uiso 0.709(7) 1 calc R . P G 1
H90B H 0.7330 0.3098 0.7217 0.155 Uiso 0.709(7) 1 calc R . P G 1
H90C H 0.7702 0.3474 0.7516 0.155 Uiso 0.709(7) 1 calc R . P G 1
C14 C 0.3703(4) 0.2916(15) 0.6648(4) 0.072(7) Uani 0.184(7) 1 d D U P A 2
H14A H 0.3673 0.2521 0.6474 0.108 Uiso 0.184(7) 1 calc R . P A 2
H14B H 0.3473 0.2860 0.6724 0.108 Uiso 0.184(7) 1 calc R . P A 2
H14C H 0.3704 0.3465 0.6564 0.108 Uiso 0.184(7) 1 calc R . P A 2
C16 C 0.4157(7) 0.3374(10) 0.7201(4) 0.060(7) Uani 0.184(7) 1 d D U P A 2
H16A H 0.4156 0.3924 0.7116 0.090 Uiso 0.184(7) 1 calc R . P A 2
H16B H 0.3929 0.3315 0.7278 0.090 Uiso 0.184(7) 1 calc R . P A 2
H16C H 0.4418 0.3277 0.7381 0.090 Uiso 0.184(7) 1 calc R . P A 2
C18 C 0.4109(8) 0.1906(5) 0.7060(5) 0.064(7) Uani 0.184(7) 1 d D U P A 2
H18A H 0.4077 0.1515 0.6885 0.096 Uiso 0.184(7) 1 calc R . P A 2
H18B H 0.4370 0.1807 0.7240 0.096 Uiso 0.184(7) 1 calc R . P A 2
H18C H 0.3880 0.1845 0.7137 0.096 Uiso 0.184(7) 1 calc R . P A 2
C22 C 0.4163(8) 0.3355(14) 0.5346(3) 0.066(5) Uani 0.230(7) 1 d D U P B 2
H22A H 0.3937 0.3516 0.5147 0.099 Uiso 0.230(7) 1 calc R . P B 2
H22B H 0.4415 0.3639 0.5359 0.099 Uiso 0.230(7) 1 calc R . P B 2
H22C H 0.4207 0.2769 0.5343 0.099 Uiso 0.230(7) 1 calc R . P B 2
C24 C 0.3999(6) 0.4486(4) 0.5646(5) 0.070(5) Uani 0.230(7) 1 d D U P B 2
H24A H 0.3930 0.4635 0.5835 0.104 Uiso 0.230(7) 1 calc R . P B 2
H24B H 0.4254 0.4758 0.5659 0.104 Uiso 0.230(7) 1 calc R . P B 2
H24C H 0.3775 0.4653 0.5446 0.104 Uiso 0.230(7) 1 calc R . P B 2
C26 C 0.3676(3) 0.3162(12) 0.5661(5) 0.053(4) Uani 0.230(7) 1 d D U P B 2
H26A H 0.3633 0.3341 0.5858 0.079 Uiso 0.230(7) 1 calc R . P B 2
H26B H 0.3435 0.3309 0.5469 0.079 Uiso 0.230(7) 1 calc R . P B 2
H26C H 0.3713 0.2573 0.5667 0.079 Uiso 0.230(7) 1 calc R . P B 2
C30 C 0.4064(10) -0.0609(19) 0.5700(4) 0.064(8) Uani 0.20(2) 1 d D U P C 2
H30A H 0.4326 -0.0847 0.5711 0.095 Uiso 0.20(2) 1 calc R . P C 2
H30B H 0.3852 -0.1032 0.5644 0.095 Uiso 0.20(2) 1 calc R . P C 2
H30C H 0.3982 -0.0185 0.5533 0.095 Uiso 0.20(2) 1 calc R . P C 2
C32 C 0.3708(5) 0.0132(16) 0.6021(8) 0.056(7) Uani 0.20(2) 1 d D U P C 2
H32A H 0.3618 0.0542 0.5849 0.083 Uiso 0.20(2) 1 calc R . P C 2
H32B H 0.3498 -0.0292 0.5977 0.083 Uiso 0.20(2) 1 calc R . P C 2
H32C H 0.3749 0.0387 0.6232 0.083 Uiso 0.20(2) 1 calc R . P C 2
C34 C 0.4262(8) -0.0886(14) 0.6299(6) 0.069(8) Uani 0.20(2) 1 d D U P C 2
H34A H 0.4521 -0.1120 0.6302 0.104 Uiso 0.20(2) 1 calc R . P C 2
H34B H 0.4305 -0.0636 0.6510 0.104 Uiso 0.20(2) 1 calc R . P C 2
H34C H 0.4054 -0.1314 0.6256 0.104 Uiso 0.20(2) 1 calc R . P C 2
C37 C 0.5374(7) -0.0419(8) 0.7060(6) 0.056(4) Uani 0.142(6) 1 d D U P D 2
H37A H 0.5117 -0.0390 0.7101 0.084 Uiso 0.142(6) 1 calc GR . P D 2
H37B H 0.5552 -0.0838 0.7199 0.084 Uiso 0.142(6) 1 calc GR . P D 2
H37C H 0.5314 -0.0553 0.6831 0.084 Uiso 0.142(6) 1 calc GR . P D 2
C39 C 0.5488(7) 0.0810(16) 0.7406(4) 0.068(5) Uani 0.142(6) 1 d D U P D 2
H39A H 0.5190 0.0899 0.7331 0.102 Uiso 0.142(6) 1 calc R . P D 2
H39B H 0.5575 0.0465 0.7600 0.102 Uiso 0.142(6) 1 calc R . P D 2
H39C H 0.5630 0.1332 0.7459 0.102 Uiso 0.142(6) 1 calc R . P D 2
C41 C 0.6056(2) 0.0260(17) 0.7255(6) 0.057(4) Uani 0.142(6) 1 d D U P D 2
H41A H 0.6125 -0.0006 0.7083 0.086 Uiso 0.142(6) 1 calc R . P D 2
H41B H 0.6198 0.0783 0.7308 0.086 Uiso 0.142(6) 1 calc R . P D 2
H41C H 0.6142 -0.0084 0.7450 0.086 Uiso 0.142(6) 1 calc R . P D 2
C46 C 0.5887(3) -0.2282(5) 0.57820(18) 0.0358(17) Uani 0.684(17) 1 d D U P E 2
H46A H 0.6118 -0.2015 0.5746 0.054 Uiso 0.684(17) 1 calc R . P E 2
H46B H 0.5956 -0.2852 0.5839 0.054 Uiso 0.684(17) 1 calc R . P E 2
H46C H 0.5641 -0.2250 0.5583 0.054 Uiso 0.684(17) 1 calc R . P E 2
C48 C 0.5443(2) -0.2271(5) 0.6118(2) 0.0444(18) Uani 0.684(17) 1 d D U P E 2
H48A H 0.5505 -0.2848 0.6162 0.067 Uiso 0.684(17) 1 calc R . P E 2
H48B H 0.5402 -0.2019 0.6304 0.067 Uiso 0.684(17) 1 calc R . P E 2
H48C H 0.5193 -0.2211 0.5923 0.067 Uiso 0.684(17) 1 calc R . P E 2
C50 C 0.6190(2) -0.1901(5) 0.63689(16) 0.057(2) Uani 0.684(17) 1 d D U P E 2
H50A H 0.6418 -0.1635 0.6329 0.085 Uiso 0.684(17) 1 calc R . P E 2
H50B H 0.6138 -0.1625 0.6547 0.085 Uiso 0.684(17) 1 calc R . P E 2
H50C H 0.6260 -0.2469 0.6428 0.085 Uiso 0.684(17) 1 calc R . P E 2
C79 C 0.6954(5) 0.6936(9) 0.5809(5) 0.086(2) Uani 0.219(6) 1 d D U P F 2
H79A H 0.6864 0.7078 0.5988 0.129 Uiso 0.219(6) 1 calc R . P F 2
H79B H 0.7066 0.7418 0.5741 0.129 Uiso 0.219(6) 1 calc R . P F 2
H79C H 0.6718 0.6731 0.5625 0.129 Uiso 0.219(6) 1 calc R . P F 2
C81 C 0.7427(7) 0.6058(12) 0.5645(4) 0.084(2) Uani 0.219(6) 1 d D U P F 2
H81A H 0.7640 0.5639 0.5719 0.127 Uiso 0.219(6) 1 calc R . P F 2
H81B H 0.7193 0.5851 0.5460 0.127 Uiso 0.219(6) 1 calc R . P F 2
H81C H 0.7540 0.6538 0.5576 0.127 Uiso 0.219(6) 1 calc R . P F 2
C83 C 0.7649(5) 0.6591(13) 0.6213(3) 0.086(2) Uani 0.219(6) 1 d D U P F 2
H83A H 0.7861 0.6169 0.6284 0.129 Uiso 0.219(6) 1 calc R . P F 2
H83B H 0.7764 0.7076 0.6149 0.129 Uiso 0.219(6) 1 calc R . P F 2
H83C H 0.7557 0.6725 0.6391 0.129 Uiso 0.219(6) 1 calc R . P F 2
C87 C 0.8090(3) 0.4282(12) 0.7087(4) 0.103(2) Uani 0.291(7) 1 d D U P G 2
H87A H 0.8307 0.4123 0.7293 0.155 Uiso 0.291(7) 1 calc R . P G 2
H87B H 0.8160 0.4090 0.6904 0.155 Uiso 0.291(7) 1 calc R . P G 2
H87C H 0.8066 0.4874 0.7078 0.155 Uiso 0.291(7) 1 calc R . P G 2
C89 C 0.7692(6) 0.2989(4) 0.7022(4) 0.101(2) Uani 0.291(7) 1 d D U P G 2
H89A H 0.7429 0.2751 0.7010 0.151 Uiso 0.291(7) 1 calc R . P G 2
H89B H 0.7738 0.2874 0.6819 0.151 Uiso 0.291(7) 1 calc R . P G 2
H89C H 0.7916 0.2753 0.7206 0.151 Uiso 0.291(7) 1 calc R . P G 2
C91 C 0.7603(5) 0.4091(12) 0.7381(3) 0.102(2) Uani 0.291(7) 1 d D U P G 2
H91A H 0.7340 0.3849 0.7367 0.153 Uiso 0.291(7) 1 calc R . P G 2
H91B H 0.7826 0.3861 0.7568 0.153 Uiso 0.291(7) 1 calc R . P G 2
H91C H 0.7592 0.4679 0.7409 0.153 Uiso 0.291(7) 1 calc R . P G 2
S1 S 0.6268(6) 0.2502(18) 0.6631(6) 0.0834(17) Uani 0.300(6) 1 d D U P H 1
O3 O 0.6714(4) 0.2606(10) 0.6808(4) 0.087(2) Uani 0.300(6) 1 d D U P H 1
O4 O 0.6065(4) 0.2122(11) 0.6814(4) 0.086(2) Uani 0.300(6) 1 d D U P H 1
O1 O 0.6633(3) 0.1921(7) 0.6754(3) 0.086(2) Uani 0.424(6) 1 d D U P I 2
O2 O 0.6098(3) 0.2698(7) 0.6844(3) 0.086(2) Uani 0.424(6) 1 d D U P I 2
O6 O 0.6023(9) 0.2642(17) 0.6442(7) 0.086(2) Uani 0.143(5) 1 d D U P J 3
O74 O 0.6353(10) 0.1753(16) 0.6897(6) 0.085(2) Uani 0.143(5) 1 d D U P J 3
S4 S 0.6375(7) 0.2262(17) 0.6650(6) 0.0826(19) Uani 0.143(5) 1 d D U P J 3
S1A S 0.6258(4) 0.2411(12) 0.6621(4) 0.0814(18) Uani 0.424(6) 1 d D U P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.913(2) . ?
Cr1 F8 1.924(2) . ?
Cr1 O7 1.948(3) . ?
Cr1 O9 1.954(3) . ?
Cr1 O36 1.954(3) . ?
Cr1 O38 1.964(3) . ?
Cr2 F1 1.909(2) . ?
Cr2 F2 1.910(2) . ?
Cr2 O8 1.951(3) . ?
Cr2 O10 1.954(3) . ?
Cr2 O11 1.945(3) . ?
Cr2 O13 1.958(3) . ?
Cr3 F2 1.906(2) . ?
Cr3 F3 1.916(2) . ?
Cr3 O12 1.952(3) . ?
Cr3 O14 1.957(3) . ?
Cr3 O15 1.948(3) . ?
Cr3 O17 1.953(3) . ?
Cr4 F3 1.921(2) . ?
Cr4 F4 1.919(2) . ?
Cr4 O16 1.947(3) . ?
Cr4 O18 1.951(3) . ?
Cr4 O19 1.941(3) . ?
Cr4 O21 1.949(3) . ?
Cr5 F4 1.933(2) . ?
Cr5 F5 1.914(2) . ?
Cr5 O20 1.947(3) . ?
Cr5 O22 1.954(3) . ?
Cr5 O23 1.960(3) . ?
Cr5 O25 1.965(3) . ?
Cr6 F5 1.911(2) . ?
Cr6 F6 1.907(2) . ?
Cr6 O24 1.953(3) . ?
Cr6 O26 1.957(3) . ?
Cr6 O27 1.949(3) . ?
Cr6 O29 1.966(3) . ?
Cr7 F6 1.917(2) . ?
Cr7 F7 1.905(2) . ?
Cr7 O28 1.956(3) . ?
Cr7 O30 1.955(3) . ?
Cr7 O31 1.952(3) . ?
Cr7 O33 1.954(3) . ?
Cr8 F7 1.918(2) . ?
Cr8 F8 1.920(2) . ?
Cr8 O32 1.951(3) . ?
Cr8 O34 1.957(3) . ?
Cr8 O35 1.950(3) . ?
Cr8 O37 1.960(3) . ?
O7 C1 1.249(4) . ?
O8 C1 1.252(5) . ?
O9 C6 1.263(4) . ?
O10 C6 1.261(5) . ?
O11 C11 1.245(5) . ?
O12 C11 1.250(5) . ?
O13 C19 1.251(5) . ?
O14 C19 1.255(5) . ?
O15 C27 1.241(5) . ?
O16 C27 1.242(5) . ?
O17 C35 1.258(5) . ?
O18 C35 1.253(5) . ?
O19 C43 1.254(5) . ?
O20 C43 1.260(5) . ?
O21 C51 1.252(5) . ?
O22 C51 1.269(4) . ?
O23 C56 1.255(5) . ?
O24 C56 1.257(5) . ?
O25 C61 1.259(5) . ?
O26 C61 1.256(5) . ?
O27 C66 1.256(5) . ?
O28 C66 1.264(5) . ?
O29 C71 1.259(5) . ?
O30 C71 1.266(5) . ?
O31 C76 1.253(5) . ?
O32 C76 1.258(5) . ?
O33 C84 1.260(5) . ?
O34 C84 1.258(5) . ?
O35 C92 1.254(4) . ?
O36 C92 1.270(4) . ?
O37 C97 1.266(4) . ?
O38 C97 1.262(4) . ?
C1 C2 1.527(6) . ?
C2 C3 1.529(6) . ?
C2 C4 1.549(7) . ?
C2 C5 1.505(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.526(6) . ?
C7 C8 1.521(6) . ?
C7 C9 1.521(7) . ?
C7 C10 1.534(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.523(3) . ?
C12 C13 1.521(3) . ?
C12 C15 1.523(3) . ?
C12 C17 1.525(3) . ?
C12 C14 1.523(3) . ?
C12 C16 1.522(3) . ?
C12 C18 1.523(3) . ?
C19 C20 1.522(3) . ?
C20 C21 1.522(3) . ?
C20 C23 1.521(3) . ?
C20 C25 1.520(3) . ?
C20 C22 1.521(3) . ?
C20 C24 1.522(3) . ?
C20 C26 1.522(3) . ?
C27 C28 1.530(3) . ?
C28 C29 1.530(3) . ?
C28 C31 1.530(3) . ?
C28 C33 1.530(3) . ?
C28 C30 1.530(3) . ?
C28 C32 1.530(3) . ?
C28 C34 1.530(3) . ?
C35 C36 1.522(3) . ?
C36 C38 1.521(3) . ?
C36 C40 1.524(3) . ?
C36 C42 1.521(3) . ?
C36 C37 1.523(3) . ?
C36 C39 1.522(3) . ?
C36 C41 1.522(3) . ?
C43 C44 1.529(3) . ?
C44 C45 1.528(3) . ?
C44 C47 1.530(3) . ?
C44 C49 1.529(3) . ?
C44 C46 1.530(3) . ?
C44 C48 1.527(3) . ?
C44 C50 1.529(3) . ?
C51 C52 1.525(6) . ?
C52 C53 1.514(6) . ?
C52 C54 1.540(6) . ?
C52 C55 1.535(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.535(5) . ?
C57 C58 1.512(7) . ?
C57 C59 1.523(7) . ?
C57 C60 1.509(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.532(5) . ?
C62 C63 1.537(7) . ?
C62 C64 1.522(6) . ?
C62 C65 1.499(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.522(5) . ?
C67 C68 1.522(7) . ?
C67 C69 1.531(6) . ?
C67 C70 1.529(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.518(6) . ?
C72 C73 1.531(7) . ?
C72 C74 1.526(6) . ?
C72 C75 1.518(7) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.524(3) . ?
C77 C78 1.524(3) . ?
C77 C80 1.525(3) . ?
C77 C82 1.522(3) . ?
C77 C79 1.523(3) . ?
C77 C81 1.524(3) . ?
C77 C83 1.524(3) . ?
C84 C85 1.531(4) . ?
C85 C86 1.533(4) . ?
C85 C88 1.530(4) . ?
C85 C90 1.532(4) . ?
C85 C87 1.531(4) . ?
C85 C89 1.533(4) . ?
C85 C91 1.532(4) . ?
C92 C93 1.516(5) . ?
C93 C94 1.533(6) . ?
C93 C95 1.532(6) . ?
C93 C96 1.535(6) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.521(5) . ?
C98 C99 1.543(6) . ?
C98 C100 1.525(6) . ?
C98 C101 1.537(6) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
S1 O3 1.472(18) . ?
S1 O4 1.406(19) . ?
O1 S1A 1.465(16) . ?
O2 S1A 1.380(16) . ?
O6 S4 1.386(18) . ?
O74 S4 1.399(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.39(9) . . ?
F1 Cr1 O7 92.69(10) . . ?
F1 Cr1 O9 90.43(10) . . ?
F1 Cr1 O36 177.40(11) . . ?
F1 Cr1 O38 84.98(10) . . ?
F8 Cr1 O7 175.73(11) . . ?
F8 Cr1 O9 90.19(10) . . ?
F8 Cr1 O36 90.66(10) . . ?
F8 Cr1 O38 89.69(10) . . ?
O7 Cr1 O9 92.74(12) . . ?
O7 Cr1 O36 86.39(11) . . ?
O7 Cr1 O38 87.64(11) . . ?
O9 Cr1 O38 175.41(11) . . ?
O36 Cr1 O9 87.19(11) . . ?
O36 Cr1 O38 97.40(11) . . ?
F1 Cr2 F2 88.75(9) . . ?
F1 Cr2 O8 92.24(11) . . ?
F1 Cr2 O10 90.99(10) . . ?
F1 Cr2 O11 178.55(12) . . ?
F1 Cr2 O13 90.48(11) . . ?
F2 Cr2 O8 178.48(12) . . ?
F2 Cr2 O10 89.58(11) . . ?
F2 Cr2 O11 92.15(11) . . ?
F2 Cr2 O13 92.00(11) . . ?
O8 Cr2 O10 91.56(13) . . ?
O8 Cr2 O13 86.84(13) . . ?
O10 Cr2 O13 177.87(13) . . ?
O11 Cr2 O8 86.89(12) . . ?
O11 Cr2 O10 87.88(13) . . ?
O11 Cr2 O13 90.63(14) . . ?
F2 Cr3 F3 90.04(9) . . ?
F2 Cr3 O12 91.46(11) . . ?
F2 Cr3 O14 92.13(11) . . ?
F2 Cr3 O15 176.85(11) . . ?
F2 Cr3 O17 90.15(11) . . ?
F3 Cr3 O12 178.20(11) . . ?
F3 Cr3 O14 90.37(12) . . ?
F3 Cr3 O15 92.90(11) . . ?
F3 Cr3 O17 91.07(11) . . ?
O12 Cr3 O14 90.56(14) . . ?
O12 Cr3 O17 87.94(14) . . ?
O15 Cr3 O12 85.61(13) . . ?
O15 Cr3 O14 86.74(14) . . ?
O15 Cr3 O17 90.91(14) . . ?
O17 Cr3 O14 177.31(13) . . ?
F3 Cr4 O16 92.84(11) . . ?
F3 Cr4 O18 90.16(11) . . ?
F3 Cr4 O19 176.92(11) . . ?
F3 Cr4 O21 87.53(10) . . ?
F4 Cr4 F3 91.64(9) . . ?
F4 Cr4 O16 175.39(11) . . ?
F4 Cr4 O18 90.29(11) . . ?
F4 Cr4 O19 90.44(11) . . ?
F4 Cr4 O21 90.28(10) . . ?
O16 Cr4 O18 90.78(13) . . ?
O16 Cr4 O21 88.83(13) . . ?
O19 Cr4 O16 85.13(12) . . ?
O19 Cr4 O18 87.55(13) . . ?
O19 Cr4 O21 94.74(13) . . ?
O21 Cr4 O18 177.63(12) . . ?
F4 Cr5 O20 92.64(10) . . ?
F4 Cr5 O22 90.07(10) . . ?
F4 Cr5 O23 178.70(11) . . ?
F4 Cr5 O25 89.98(10) . . ?
F5 Cr5 F4 89.07(9) . . ?
F5 Cr5 O20 177.54(11) . . ?
F5 Cr5 O22 87.45(10) . . ?
F5 Cr5 O23 91.96(10) . . ?
F5 Cr5 O25 91.29(10) . . ?
O20 Cr5 O22 94.31(11) . . ?
O20 Cr5 O23 86.36(11) . . ?
O20 Cr5 O25 86.95(11) . . ?
O22 Cr5 O23 89.18(11) . . ?
O22 Cr5 O25 178.74(12) . . ?
O23 Cr5 O25 90.80(12) . . ?
F5 Cr6 O24 93.68(10) . . ?
F5 Cr6 O26 91.45(10) . . ?
F5 Cr6 O27 178.91(11) . . ?
F5 Cr6 O29 88.80(10) . . ?
F6 Cr6 F5 88.67(9) . . ?
F6 Cr6 O24 177.65(10) . . ?
F6 Cr6 O26 90.22(10) . . ?
F6 Cr6 O27 90.25(10) . . ?
F6 Cr6 O29 92.69(10) . . ?
O24 Cr6 O26 89.74(12) . . ?
O24 Cr6 O29 87.34(11) . . ?
O26 Cr6 O29 177.08(11) . . ?
O27 Cr6 O24 87.40(11) . . ?
O27 Cr6 O26 88.63(12) . . ?
O27 Cr6 O29 91.17(12) . . ?
F6 Cr7 O28 92.32(10) . . ?
F6 Cr7 O30 90.97(10) . . ?
F6 Cr7 O31 178.71(11) . . ?
F6 Cr7 O33 88.89(10) . . ?
F7 Cr7 F6 88.42(9) . . ?
F7 Cr7 O28 178.28(11) . . ?
F7 Cr7 O30 90.04(10) . . ?
F7 Cr7 O31 92.19(10) . . ?
F7 Cr7 O33 91.18(10) . . ?
O30 Cr7 O28 91.49(11) . . ?
O31 Cr7 O28 87.10(11) . . ?
O31 Cr7 O30 87.89(12) . . ?
O31 Cr7 O33 92.24(12) . . ?
O33 Cr7 O28 87.28(11) . . ?
O33 Cr7 O30 178.76(12) . . ?
F7 Cr8 F8 89.15(9) . . ?
F7 Cr8 O32 93.78(10) . . ?
F7 Cr8 O34 90.17(10) . . ?
F7 Cr8 O35 177.83(11) . . ?
F7 Cr8 O37 85.06(10) . . ?
F8 Cr8 O32 176.33(10) . . ?
F8 Cr8 O34 90.22(11) . . ?
F8 Cr8 O35 90.78(10) . . ?
F8 Cr8 O37 90.64(10) . . ?
O32 Cr8 O34 91.98(13) . . ?
O32 Cr8 O37 87.42(12) . . ?
O34 Cr8 O37 175.14(12) . . ?
O35 Cr8 O32 86.38(11) . . ?
O35 Cr8 O34 87.67(12) . . ?
O35 Cr8 O37 97.10(12) . . ?
Cr2 F1 Cr1 124.83(11) . . ?
Cr3 F2 Cr2 124.66(11) . . ?
Cr3 F3 Cr4 123.77(11) . . ?
Cr4 F4 Cr5 124.00(11) . . ?
Cr6 F5 Cr5 123.76(11) . . ?
Cr6 F6 Cr7 123.16(11) . . ?
Cr7 F7 Cr8 123.02(10) . . ?
Cr8 F8 Cr1 124.75(11) . . ?
C1 O7 Cr1 134.9(3) . . ?
C1 O8 Cr2 134.4(3) . . ?
C6 O9 Cr1 133.2(3) . . ?
C6 O10 Cr2 134.3(3) . . ?
C11 O11 Cr2 134.1(3) . . ?
C11 O12 Cr3 134.5(3) . . ?
C19 O13 Cr2 134.4(3) . . ?
C19 O14 Cr3 134.5(3) . . ?
C27 O15 Cr3 131.9(3) . . ?
C27 O16 Cr4 136.3(3) . . ?
C35 O17 Cr3 135.4(3) . . ?
C35 O18 Cr4 132.3(3) . . ?
C43 O19 Cr4 133.3(3) . . ?
C43 O20 Cr5 132.7(3) . . ?
C51 O21 Cr4 134.1(3) . . ?
C51 O22 Cr5 131.1(3) . . ?
C56 O23 Cr5 130.4(3) . . ?
C56 O24 Cr6 134.6(3) . . ?
C61 O25 Cr5 135.7(3) . . ?
C61 O26 Cr6 129.5(3) . . ?
C66 O27 Cr6 129.4(3) . . ?
C66 O28 Cr7 133.5(3) . . ?
C71 O29 Cr6 134.7(3) . . ?
C71 O30 Cr7 128.4(3) . . ?
C76 O31 Cr7 130.1(3) . . ?
C76 O32 Cr8 133.7(3) . . ?
C84 O33 Cr7 134.5(3) . . ?
C84 O34 Cr8 128.9(3) . . ?
C92 O35 Cr8 133.5(3) . . ?
C92 O36 Cr1 134.1(2) . . ?
C97 O37 Cr8 130.2(2) . . ?
C97 O38 Cr1 131.1(2) . . ?
O7 C1 O8 125.2(4) . . ?
O7 C1 C2 116.6(4) . . ?
O8 C1 C2 118.1(4) . . ?
C1 C2 C3 109.8(4) . . ?
C1 C2 C4 105.7(4) . . ?
C3 C2 C4 109.1(4) . . ?
C5 C2 C1 110.2(4) . . ?
C5 C2 C3 113.3(5) . . ?
C5 C2 C4 108.4(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 116.0(4) . . ?
O10 C6 O9 126.0(4) . . ?
O10 C6 C7 118.0(4) . . ?
C6 C7 C10 107.4(4) . . ?
C8 C7 C6 111.0(4) . . ?
C8 C7 C9 109.4(4) . . ?
C8 C7 C10 111.3(5) . . ?
C9 C7 C6 109.3(4) . . ?
C9 C7 C10 108.4(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 O12 125.9(3) . . ?
O11 C11 C12 116.5(4) . . ?
O12 C11 C12 117.6(4) . . ?
C11 C12 C17 104.4(4) . . ?
C11 C12 C14 98.7(8) . . ?
C13 C12 C11 111.9(4) . . ?
C13 C12 C15 110.0(2) . . ?
C13 C12 C17 109.7(3) . . ?
C15 C12 C11 111.3(4) . . ?
C15 C12 C17 109.4(3) . . ?
C16 C12 C11 118.0(9) . . ?
C16 C12 C14 109.7(3) . . ?
C16 C12 C18 109.8(3) . . ?
C18 C12 C11 110.5(9) . . ?
C18 C12 C14 109.6(3) . . ?
O13 C19 O14 124.9(3) . . ?
O13 C19 C20 118.2(4) . . ?
O14 C19 C20 116.9(4) . . ?
C19 C20 C21 112.0(4) . . ?
C19 C20 C24 108.7(9) . . ?
C19 C20 C26 105.0(8) . . ?
C23 C20 C19 108.4(4) . . ?
C23 C20 C21 108.5(4) . . ?
C25 C20 C19 107.5(4) . . ?
C25 C20 C21 111.5(6) . . ?
C25 C20 C23 108.8(4) . . ?
C22 C20 C19 110.1(9) . . ?
C22 C20 C24 108.6(4) . . ?
C22 C20 C26 115.7(13) . . ?
C24 C20 C26 108.5(4) . . ?
O15 C27 O16 125.8(3) . . ?
O15 C27 C28 117.0(4) . . ?
O16 C27 C28 117.2(4) . . ?
C27 C28 C33 104.7(4) . . ?
C27 C28 C30 103.0(12) . . ?
C29 C28 C27 111.6(5) . . ?
C29 C28 C33 110.5(3) . . ?
C31 C28 C27 108.7(5) . . ?
C31 C28 C29 110.7(2) . . ?
C31 C28 C33 110.5(3) . . ?
C32 C28 C27 115.7(12) . . ?
C32 C28 C30 110.6(3) . . ?
C32 C28 C34 110.5(3) . . ?
C34 C28 C27 106.2(10) . . ?
C34 C28 C30 110.5(3) . . ?
O17 C35 C36 116.1(4) . . ?
O18 C35 O17 125.5(4) . . ?
O18 C35 C36 118.4(4) . . ?
C35 C36 C40 109.0(4) . . ?
C35 C36 C37 93.6(10) . . ?
C38 C36 C35 108.3(4) . . ?
C38 C36 C40 109.0(2) . . ?
C42 C36 C35 111.8(4) . . ?
C42 C36 C38 109.7(2) . . ?
C42 C36 C40 108.9(3) . . ?
C39 C36 C35 119.6(10) . . ?
C39 C36 C37 109.1(3) . . ?
C41 C36 C35 114.6(10) . . ?
C41 C36 C37 109.1(3) . . ?
C41 C36 C39 109.2(3) . . ?
O19 C43 O20 125.8(3) . . ?
O19 C43 C44 117.0(3) . . ?
O20 C43 C44 117.1(3) . . ?
C43 C44 C47 106.6(7) . . ?
C43 C44 C46 110.2(4) . . ?
C43 C44 C50 104.6(4) . . ?
C45 C44 C43 116.8(8) . . ?
C45 C44 C47 109.7(3) . . ?
C45 C44 C49 109.8(3) . . ?
C49 C44 C43 104.2(7) . . ?
C49 C44 C47 109.4(3) . . ?
C48 C44 C43 112.7(4) . . ?
C48 C44 C46 109.9(2) . . ?
C48 C44 C50 110.1(2) . . ?
C50 C44 C46 109.1(2) . . ?
O21 C51 O22 125.1(4) . . ?
O21 C51 C52 118.2(4) . . ?
O22 C51 C52 116.7(4) . . ?
C51 C52 C54 103.7(3) . . ?
C51 C52 C55 110.2(4) . . ?
C53 C52 C51 111.4(4) . . ?
C53 C52 C54 110.9(4) . . ?
C53 C52 C55 110.7(4) . . ?
C55 C52 C54 109.7(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 126.0(4) . . ?
O23 C56 C57 118.0(4) . . ?
O24 C56 C57 115.9(4) . . ?
C58 C57 C56 107.9(4) . . ?
C58 C57 C59 107.8(5) . . ?
C59 C57 C56 107.6(4) . . ?
C60 C57 C56 111.7(4) . . ?
C60 C57 C58 111.9(5) . . ?
C60 C57 C59 109.8(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 C62 116.3(4) . . ?
O26 C61 O25 126.2(4) . . ?
O26 C61 C62 117.4(4) . . ?
C61 C62 C63 106.2(4) . . ?
C64 C62 C61 108.9(4) . . ?
C64 C62 C63 109.5(4) . . ?
C65 C62 C61 110.9(4) . . ?
C65 C62 C63 111.1(5) . . ?
C65 C62 C64 110.2(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.5(4) . . ?
O27 C66 C67 116.4(4) . . ?
O28 C66 C67 118.2(4) . . ?
C66 C67 C69 111.1(4) . . ?
C66 C67 C70 106.9(4) . . ?
C68 C67 C66 107.2(4) . . ?
C68 C67 C69 110.5(4) . . ?
C68 C67 C70 110.5(4) . . ?
C70 C67 C69 110.7(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.2(4) . . ?
O29 C71 C72 118.0(4) . . ?
O30 C71 C72 116.7(4) . . ?
C71 C72 C73 106.3(4) . . ?
C71 C72 C74 111.3(4) . . ?
C71 C72 C75 110.0(4) . . ?
C74 C72 C73 109.4(4) . . ?
C75 C72 C73 110.7(5) . . ?
C75 C72 C74 109.1(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 O32 125.8(3) . . ?
O31 C76 C77 116.9(3) . . ?
O32 C76 C77 117.3(3) . . ?
C76 C77 C80 106.2(4) . . ?
C78 C77 C76 111.6(4) . . ?
C78 C77 C80 109.6(3) . . ?
C82 C77 C76 109.1(4) . . ?
C82 C77 C78 110.2(3) . . ?
C82 C77 C80 110.1(3) . . ?
C79 C77 C76 108.7(8) . . ?
C79 C77 C81 110.0(3) . . ?
C79 C77 C83 109.9(3) . . ?
C81 C77 C76 113.0(8) . . ?
C81 C77 C83 109.9(3) . . ?
C83 C77 C76 105.3(8) . . ?
O33 C84 C85 118.0(4) . . ?
O34 C84 O33 126.2(4) . . ?
O34 C84 C85 115.8(4) . . ?
C84 C85 C86 105.1(5) . . ?
C84 C85 C90 109.2(5) . . ?
C84 C85 C89 100.9(8) . . ?
C84 C85 C91 116.4(8) . . ?
C88 C85 C84 112.6(5) . . ?
C88 C85 C86 109.8(3) . . ?
C88 C85 C90 110.3(3) . . ?
C90 C85 C86 109.5(3) . . ?
C87 C85 C84 109.8(7) . . ?
C87 C85 C89 109.7(3) . . ?
C87 C85 C91 109.9(3) . . ?
C91 C85 C89 109.7(3) . . ?
O35 C92 O36 125.0(4) . . ?
O35 C92 C93 117.2(3) . . ?
O36 C92 C93 117.8(3) . . ?
C92 C93 C94 104.8(3) . . ?
C92 C93 C95 111.4(3) . . ?
C92 C93 C96 110.6(3) . . ?
C94 C93 C96 110.2(4) . . ?
C95 C93 C94 109.6(4) . . ?
C95 C93 C96 110.1(4) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 C98 118.0(4) . . ?
O38 C97 O37 124.3(4) . . ?
O38 C97 C98 117.5(4) . . ?
C97 C98 C99 104.4(3) . . ?
C97 C98 C100 111.1(4) . . ?
C97 C98 C101 111.4(4) . . ?
C100 C98 C99 110.2(4) . . ?
C100 C98 C101 110.8(4) . . ?
C101 C98 C99 108.8(4) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 113.8(15) . . ?
O6 S4 O74 120.0(18) . . ?
O2 S1A O1 115.9(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT601_arepw1442_3_150_00  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        240 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT910_arepw1442_3_150_00  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          52 Note  
RESPONSE: Reduction of the beam stop mask did not yield siginificant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw226
_database_code_depnum_ccdc_archive 'CCDC 1920758'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.83(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.66 S0.83'
_chemical_formula_weight         2239.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.7518(9)
_cell_length_b                   16.4960(3)
_cell_length_c                   44.0635(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.433(3)
_cell_angle_gamma                90
_cell_volume                     23513.2(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16272
_cell_measurement_temperature    249.9(5)
_cell_measurement_theta_max      27.6660
_cell_measurement_theta_min      1.5500
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9364
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            64959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.565
_diffrn_ambient_temperature      249.9(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 109.00   1.00    3.00    --   19.90  17.00-176.00  179
  2  ω     49.00 108.00   1.00    3.00    --   19.90  60.00  60.00   59
  3  ω    -61.00 -15.00   1.00    3.00    --   19.90  30.00 -30.00   46
  4  ω     76.00 108.00   1.00    3.00    --   19.90  30.00 -30.00   32
  5  ω     -7.00  18.00   1.00    3.00    --   19.90  60.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16846
_reflns_number_total             23939
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         23939
_refine_ls_number_restraints     1019
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+13.6677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 O74-O6
 2.4 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 H53B-H47B_$1
 -2 with sigma of 0.001
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C32 \\sim C31 \\sim C30 \\sim C29 \\sim C34 \\sim C33: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57529(2) 0.51848(3) 0.66394(2) 0.02196(10) Uani 1 1 d . . . . .
Cr2 Cr 0.49868(2) 0.38786(3) 0.65953(2) 0.02781(12) Uani 1 1 d . . . . .
Cr3 Cr 0.48126(2) 0.19175(3) 0.63719(2) 0.02964(12) Uani 1 1 d . . . . .
Cr4 Cr 0.53189(2) 0.05173(3) 0.61014(2) 0.02751(11) Uani 1 1 d . . . . .
Cr5 Cr 0.61263(2) 0.04867(3) 0.58451(2) 0.02363(11) Uani 1 1 d . . . . .
Cr6 Cr 0.68920(2) 0.18002(3) 0.59066(2) 0.02478(11) Uani 1 1 d . . . . .
Cr7 Cr 0.69842(2) 0.38070(3) 0.60373(2) 0.02366(11) Uani 1 1 d . . . . .
Cr8 Cr 0.66008(2) 0.51283(3) 0.64308(2) 0.02297(11) Uani 1 1 d . . . . .
F1 F 0.54046(5) 0.42814(9) 0.64523(4) 0.0257(4) Uani 1 1 d . . . . .
F2 F 0.51696(5) 0.28072(9) 0.65592(4) 0.0265(4) Uani 1 1 d . . . . .
F3 F 0.51558(5) 0.16121(9) 0.61381(4) 0.0260(4) Uani 1 1 d . . . . .
F4 F 0.58575(5) 0.08551(9) 0.61315(4) 0.0267(4) Uani 1 1 d . . . . .
F5 F 0.63319(4) 0.15579(9) 0.58410(4) 0.0246(3) Uani 1 1 d . . . . .
F6 F 0.68520(5) 0.27450(9) 0.61418(4) 0.0260(4) Uani 1 1 d . . . . .
F7 F 0.65445(4) 0.42175(9) 0.61505(4) 0.0239(3) Uani 1 1 d . . . . .
F8 F 0.62128(5) 0.46342(9) 0.65912(4) 0.0246(3) Uani 1 1 d . . . . .
O7 O 0.53015(6) 0.58131(12) 0.66786(5) 0.0333(5) Uani 1 1 d . . . . .
O8 O 0.47857(7) 0.49644(13) 0.66262(7) 0.0473(7) Uani 1 1 d . . . . .
O9 O 0.58944(6) 0.47173(12) 0.70731(5) 0.0320(5) Uani 1 1 d . . . . .
O10 O 0.53677(7) 0.39098(12) 0.70478(5) 0.0350(5) Uani 1 1 d . . . . .
O11 O 0.45642(7) 0.34851(13) 0.67513(7) 0.0464(6) Uani 1 1 d . . . . .
O12 O 0.44582(8) 0.21981(13) 0.66113(7) 0.0532(7) Uani 1 1 d . . . . .
O13 O 0.45911(7) 0.38592(12) 0.61474(6) 0.0431(6) Uani 1 1 d . . . . .
O14 O 0.44708(7) 0.25717(13) 0.60048(6) 0.0453(6) Uani 1 1 d . . . . .
O15 O 0.44260(7) 0.10383(14) 0.61867(7) 0.0559(8) Uani 1 1 d . . . . .
O16 O 0.47829(7) 0.00884(13) 0.60600(7) 0.0456(6) Uani 1 1 d . . . . .
O17 O 0.51297(8) 0.12353(13) 0.67375(6) 0.0437(6) Uani 1 1 d . . . . .
O18 O 0.55152(7) 0.03976(14) 0.65736(6) 0.0426(6) Uani 1 1 d . . . . .
O19 O 0.54704(8) -0.06083(12) 0.60830(6) 0.0456(6) Uani 1 1 d . . . . .
O20 O 0.59405(6) -0.06226(11) 0.58514(5) 0.0330(5) Uani 1 1 d . . . . .
O21 O 0.51125(6) 0.06807(13) 0.56332(5) 0.0350(5) Uani 1 1 d . . . . .
O22 O 0.56443(6) 0.07984(12) 0.54685(5) 0.0304(5) Uani 1 1 d . . . . .
O23 O 0.63853(6) 0.00939(12) 0.55478(5) 0.0339(5) Uani 1 1 d . . . . .
O24 O 0.69568(6) 0.08429(12) 0.56695(5) 0.0345(5) Uani 1 1 d . . . . .
O25 O 0.66172(6) 0.01973(12) 0.62229(5) 0.0326(5) Uani 1 1 d . . . . .
O26 O 0.70885(6) 0.11797(12) 0.63097(5) 0.0337(5) Uani 1 1 d . . . . .
O27 O 0.74639(6) 0.20611(12) 0.59781(6) 0.0344(5) Uani 1 1 d . . . . .
O28 O 0.74482(6) 0.34106(12) 0.59321(5) 0.0328(5) Uani 1 1 d . . . . .
O29 O 0.67001(6) 0.23796(12) 0.54897(5) 0.0303(5) Uani 1 1 d . . . . .
O30 O 0.66089(6) 0.36801(11) 0.55869(5) 0.0307(5) Uani 1 1 d . . . . .
O31 O 0.71176(7) 0.48812(12) 0.59191(6) 0.0357(5) Uani 1 1 d . . . . .
O32 O 0.69795(6) 0.56966(12) 0.62704(6) 0.0355(5) Uani 1 1 d . . . . .
O33 O 0.73674(6) 0.39236(12) 0.64849(5) 0.0313(5) Uani 1 1 d . . . . .
O34 O 0.70539(6) 0.45888(13) 0.67711(5) 0.0362(5) Uani 1 1 d . . . . .
O35 O 0.66762(6) 0.60333(12) 0.67285(5) 0.0316(5) Uani 1 1 d . . . . .
O36 O 0.61072(6) 0.60977(11) 0.68504(5) 0.0291(5) Uani 1 1 d . . . . .
O37 O 0.61499(6) 0.55968(11) 0.60657(5) 0.0274(4) Uani 1 1 d . . . . .
O38 O 0.55855(6) 0.55780(11) 0.61901(5) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.49388(9) 0.56570(18) 0.66523(8) 0.0309(7) Uani 1 1 d . . . . .
C2 C 0.46603(11) 0.6374(2) 0.66397(11) 0.0489(8) Uani 1 1 d D U . . .
C3 C 0.4263(7) 0.5989(17) 0.6676(8) 0.055(3) Uani 0.299(10) 1 d D U P A 1
H3A H 0.4344 0.5654 0.6870 0.083 Uiso 0.299(10) 1 calc R . P A 1
H3B H 0.4081 0.6417 0.6693 0.083 Uiso 0.299(10) 1 calc R . P A 1
H3C H 0.4119 0.5658 0.6486 0.083 Uiso 0.299(10) 1 calc R . P A 1
C4 C 0.4560(6) 0.6886(10) 0.6352(4) 0.0593(18) Uani 0.299(10) 1 d D U P A 1
H4A H 0.4382 0.7325 0.6366 0.089 Uiso 0.299(10) 1 calc R . P A 1
H4B H 0.4812 0.7107 0.6339 0.089 Uiso 0.299(10) 1 calc R . P A 1
H4C H 0.4419 0.6565 0.6158 0.089 Uiso 0.299(10) 1 calc R . P A 1
C5 C 0.4888(5) 0.6843(10) 0.6970(4) 0.063(2) Uani 0.299(10) 1 d D U P A 1
H5A H 0.4946 0.6471 0.7152 0.094 Uiso 0.299(10) 1 calc R . P A 1
H5B H 0.5145 0.7069 0.6968 0.094 Uiso 0.299(10) 1 calc R . P A 1
H5C H 0.4712 0.7278 0.6992 0.094 Uiso 0.299(10) 1 calc R . P A 1
C6 C 0.57130(9) 0.42270(17) 0.71949(7) 0.0283(6) Uani 1 1 d . . . . .
C7 C 0.59351(12) 0.4016(2) 0.75522(8) 0.0491(9) Uani 1 1 d D U . . .
C8 C 0.56749(17) 0.3472(3) 0.76785(12) 0.0727(16) Uani 0.916(6) 1 d D U P B 1
H8A H 0.5826 0.3350 0.7907 0.109 Uiso 0.916(6) 1 calc R . P B 1
H8B H 0.5419 0.3746 0.7655 0.109 Uiso 0.916(6) 1 calc R . P B 1
H8C H 0.5614 0.2972 0.7554 0.109 Uiso 0.916(6) 1 calc R . P B 1
C9 C 0.6036(2) 0.4797(3) 0.77497(12) 0.0774(16) Uani 0.916(6) 1 d D U P B 1
H9A H 0.6203 0.5144 0.7668 0.116 Uiso 0.916(6) 1 calc R . P B 1
H9B H 0.5782 0.5075 0.7729 0.116 Uiso 0.916(6) 1 calc R . P B 1
H9C H 0.6189 0.4671 0.7977 0.116 Uiso 0.916(6) 1 calc R . P B 1
C10 C 0.63464(15) 0.3609(4) 0.75830(13) 0.0830(17) Uani 0.916(6) 1 d D U P B 1
H10A H 0.6505 0.3972 0.7500 0.124 Uiso 0.916(6) 1 calc R . P B 1
H10B H 0.6503 0.3488 0.7810 0.124 Uiso 0.916(6) 1 calc R . P B 1
H10C H 0.6291 0.3110 0.7458 0.124 Uiso 0.916(6) 1 calc R . P B 1
C11 C 0.43974(9) 0.28157(19) 0.67469(8) 0.0330(7) Uani 1 1 d D . . . .
C12 C 0.41079(9) 0.27564(18) 0.69315(8) 0.0574(10) Uani 1 1 d D U . . .
C19 C 0.44009(8) 0.33156(19) 0.59554(7) 0.0323(7) Uani 1 1 d D . . . .
C20 C 0.40513(9) 0.3552(2) 0.56460(7) 0.0517(9) Uani 1 1 d D U . . .
C27 C 0.44672(9) 0.03501(18) 0.60931(8) 0.0337(7) Uani 1 1 d D . . . .
C28 C 0.41103(8) -0.02360(17) 0.60304(8) 0.0544(10) Uani 1 1 d D U . . .
C35 C 0.54003(10) 0.06923(19) 0.67855(7) 0.0342(7) Uani 1 1 d D . . . .
C36 C 0.55923(9) 0.0381(2) 0.71321(7) 0.0647(10) Uani 1 1 d D U . . .
C43 C 0.57264(10) -0.09587(15) 0.59902(8) 0.0333(7) Uani 1 1 d D . . . .
C44 C 0.57946(8) -0.18580(13) 0.60629(7) 0.0455(9) Uani 1 1 d D U . . .
C51 C 0.52745(9) 0.09065(16) 0.54355(7) 0.0269(6) Uani 1 1 d . . . . .
C52 C 0.50061(10) 0.1392(2) 0.51413(8) 0.0425(8) Uani 1 1 d . . . . .
C53 C 0.51379(13) 0.1255(3) 0.48548(9) 0.0636(12) Uani 1 1 d . . . . .
H53A H 0.5435 0.1324 0.4924 0.095 Uiso 1 1 calc GR . . . .
H53B H 0.5000 0.1643 0.4684 0.095 Uiso 1 1 calc DGR . . . .
H53C H 0.5064 0.0709 0.4772 0.095 Uiso 1 1 calc GR . . . .
C54 C 0.50771(15) 0.2269(2) 0.52562(11) 0.0752(14) Uani 1 1 d . . . . .
H54A H 0.4996 0.2339 0.5443 0.113 Uiso 1 1 calc GR . . . .
H54B H 0.4913 0.2625 0.5081 0.113 Uiso 1 1 calc GR . . . .
H54C H 0.5368 0.2403 0.5317 0.113 Uiso 1 1 calc GR . . . .
C55 C 0.45517(12) 0.1173(3) 0.50503(11) 0.0738(14) Uani 1 1 d . . . . .
H55A H 0.4513 0.0601 0.4997 0.111 Uiso 1 1 calc GR . . . .
H55B H 0.4385 0.1492 0.4863 0.111 Uiso 1 1 calc GR . . . .
H55C H 0.4468 0.1287 0.5233 0.111 Uiso 1 1 calc GR . . . .
C56 C 0.67286(9) 0.02621(18) 0.55301(8) 0.0315(7) Uani 1 1 d . . . . .
C57 C 0.68891(12) -0.0285(2) 0.53232(10) 0.0521(9) Uani 1 1 d . U . . .
C58 C 0.73050(16) -0.0601(3) 0.55393(14) 0.0985(18) Uani 1 1 d . U . . .
H58A H 0.7486 -0.0149 0.5638 0.148 Uiso 1 1 calc GR . . . .
H58B H 0.7424 -0.0920 0.5410 0.148 Uiso 1 1 calc GR . . . .
H58C H 0.7273 -0.0938 0.5709 0.148 Uiso 1 1 calc GR . . . .
C59 C 0.69627(17) 0.0250(3) 0.50661(12) 0.0829(14) Uani 1 1 d . U . . .
H59A H 0.7037 -0.0088 0.4916 0.124 Uiso 1 1 calc GR . . . .
H59B H 0.7185 0.0627 0.5172 0.124 Uiso 1 1 calc GR . . . .
H59C H 0.6712 0.0548 0.4947 0.124 Uiso 1 1 calc GR . . . .
C60 C 0.65855(16) -0.0934(3) 0.51591(14) 0.0935(17) Uani 1 1 d . U . . .
H60A H 0.6554 -0.1295 0.5322 0.140 Uiso 1 1 calc GR . . . .
H60B H 0.6685 -0.1239 0.5014 0.140 Uiso 1 1 calc GR . . . .
H60C H 0.6321 -0.0689 0.5034 0.140 Uiso 1 1 calc GR . . . .
C61 C 0.69566(9) 0.05258(18) 0.63827(7) 0.0294(7) Uani 1 1 d . . . . .
C62 C 0.72329(11) 0.0079(2) 0.66855(9) 0.0461(8) Uani 1 1 d D U . . .
C63 C 0.7355(2) -0.0729(4) 0.65595(14) 0.0650(18) Uani 0.808(13) 1 d D U P C 1
H63A H 0.7107 -0.1031 0.6438 0.097 Uiso 0.808(13) 1 calc R . P C 1
H63B H 0.7507 -0.0607 0.6419 0.097 Uiso 0.808(13) 1 calc R . P C 1
H63C H 0.7528 -0.1049 0.6743 0.097 Uiso 0.808(13) 1 calc R . P C 1
C64 C 0.6972(3) -0.0131(4) 0.6886(2) 0.0555(17) Uani 0.808(13) 1 d D U P C 1
H64A H 0.6732 -0.0440 0.6753 0.083 Uiso 0.808(13) 1 calc R . P C 1
H64B H 0.7135 -0.0452 0.7073 0.083 Uiso 0.808(13) 1 calc R . P C 1
H64C H 0.6883 0.0364 0.6960 0.083 Uiso 0.808(13) 1 calc R . P C 1
C65 C 0.76075(19) 0.0553(5) 0.68722(18) 0.0639(18) Uani 0.808(13) 1 d D U P C 1
H65A H 0.7762 0.0671 0.6734 0.096 Uiso 0.808(13) 1 calc R . P C 1
H65B H 0.7526 0.1056 0.6946 0.096 Uiso 0.808(13) 1 calc R . P C 1
H65C H 0.7779 0.0241 0.7059 0.096 Uiso 0.808(13) 1 calc R . P C 1
C66 C 0.76229(9) 0.27327(19) 0.59598(8) 0.0322(7) Uani 1 1 d . . . . .
C67 C 0.80631(10) 0.2704(2) 0.59665(11) 0.0489(10) Uani 1 1 d . . . . .
C68 C 0.83324(11) 0.2320(3) 0.62849(12) 0.0702(14) Uani 1 1 d . . . . .
H68A H 0.8326 0.2651 0.6465 0.105 Uiso 1 1 calc GR . . . .
H68B H 0.8614 0.2283 0.6292 0.105 Uiso 1 1 calc GR . . . .
H68C H 0.8230 0.1782 0.6302 0.105 Uiso 1 1 calc GR . . . .
C69 C 0.82173(12) 0.3557(2) 0.59359(14) 0.0734(14) Uani 1 1 d . . . . .
H69A H 0.8041 0.3796 0.5731 0.110 Uiso 1 1 calc GR . . . .
H69B H 0.8499 0.3527 0.5942 0.110 Uiso 1 1 calc GR . . . .
H69C H 0.8210 0.3888 0.6116 0.110 Uiso 1 1 calc GR . . . .
C70 C 0.80643(16) 0.2175(3) 0.56834(15) 0.0909(18) Uani 1 1 d . . . . .
H70A H 0.7861 0.2378 0.5482 0.136 Uiso 1 1 calc GR . . . .
H70B H 0.7996 0.1622 0.5719 0.136 Uiso 1 1 calc GR . . . .
H70C H 0.8336 0.2189 0.5669 0.136 Uiso 1 1 calc GR . . . .
C71 C 0.65694(9) 0.30823(18) 0.53999(7) 0.0286(7) Uani 1 1 d . . . . .
C72 C 0.63649(11) 0.3240(2) 0.50369(8) 0.0414(8) Uani 1 1 d . U . . .
C73 C 0.66671(16) 0.3753(3) 0.49416(11) 0.0811(14) Uani 1 1 d . U . . .
H73A H 0.6720 0.4257 0.5064 0.122 Uiso 1 1 calc GR . . . .
H73B H 0.6549 0.3871 0.4710 0.122 Uiso 1 1 calc GR . . . .
H73C H 0.6924 0.3459 0.4990 0.122 Uiso 1 1 calc GR . . . .
C74 C 0.62733(14) 0.2458(3) 0.48436(9) 0.0654(12) Uani 1 1 d . U . . .
H74A H 0.6527 0.2152 0.4892 0.098 Uiso 1 1 calc GR . . . .
H74B H 0.6158 0.2582 0.4612 0.098 Uiso 1 1 calc GR . . . .
H74C H 0.6076 0.2141 0.4903 0.098 Uiso 1 1 calc GR . . . .
C75 C 0.59620(15) 0.3700(3) 0.49716(11) 0.0904(16) Uani 1 1 d . U . . .
H75A H 0.5786 0.3392 0.5057 0.136 Uiso 1 1 calc GR . . . .
H75B H 0.5822 0.3775 0.4739 0.136 Uiso 1 1 calc GR . . . .
H75C H 0.6022 0.4224 0.5078 0.136 Uiso 1 1 calc GR . . . .
C76 C 0.71155(9) 0.55555(17) 0.60492(8) 0.0334(7) Uani 1 1 d D . . . .
C77 C 0.72898(11) 0.62698(17) 0.59242(10) 0.0616(11) Uani 1 1 d D U . . .
C84 C 0.73368(9) 0.4153(2) 0.67444(8) 0.0380(8) Uani 1 1 d D . . . .
C85 C 0.76764(11) 0.3913(2) 0.70639(8) 0.0970(14) Uani 1 1 d D U . . .
C92 C 0.64747(8) 0.62905(16) 0.68924(7) 0.0242(6) Uani 1 1 d . . . . .
C93 C 0.66962(9) 0.68462(18) 0.71762(7) 0.0310(7) Uani 1 1 d . . . . .
C94 C 0.69277(14) 0.6279(2) 0.74558(9) 0.0664(13) Uani 1 1 d . . . . .
H94A H 0.7091 0.6595 0.7644 0.100 Uiso 1 1 calc GR . . . .
H94B H 0.7109 0.5930 0.7391 0.100 Uiso 1 1 calc GR . . . .
H94C H 0.6731 0.5950 0.7511 0.100 Uiso 1 1 calc GR . . . .
C95 C 0.63946(12) 0.7373(2) 0.72676(10) 0.0582(11) Uani 1 1 d . . . . .
H95A H 0.6241 0.7715 0.7084 0.087 Uiso 1 1 calc GR . . . .
H95B H 0.6547 0.7710 0.7453 0.087 Uiso 1 1 calc GR . . . .
H95C H 0.6204 0.7030 0.7324 0.087 Uiso 1 1 calc GR . . . .
C96 C 0.70039(11) 0.7380(2) 0.70984(9) 0.0460(9) Uani 1 1 d . . . . .
H96A H 0.7207 0.7043 0.7056 0.069 Uiso 1 1 calc GR . . . .
H96B H 0.7141 0.7733 0.7282 0.069 Uiso 1 1 calc GR . . . .
H96C H 0.6859 0.7705 0.6907 0.069 Uiso 1 1 calc GR . . . .
C97 C 0.57646(9) 0.55447(15) 0.59906(7) 0.0240(6) Uani 1 1 d . . . . .
C98 C 0.55006(10) 0.53741(19) 0.56360(8) 0.0382(8) Uani 1 1 d . . . . .
C99 C 0.54531(12) 0.4452(2) 0.56200(9) 0.0526(10) Uani 1 1 d . . . . .
H99A H 0.5722 0.4203 0.5667 0.079 Uiso 1 1 calc GR . . . .
H99B H 0.5269 0.4295 0.5403 0.079 Uiso 1 1 calc GR . . . .
H99C H 0.5338 0.4275 0.5779 0.079 Uiso 1 1 calc GR . . . .
C100 C 0.50802(12) 0.5778(3) 0.55419(10) 0.0690(14) Uani 1 1 d . . . . .
H10D H 0.4949 0.5609 0.5691 0.103 Uiso 1 1 calc GR . . . .
H10E H 0.4909 0.5621 0.5322 0.103 Uiso 1 1 calc GR . . . .
H10F H 0.5115 0.6362 0.5552 0.103 Uiso 1 1 calc GR . . . .
C101 C 0.57185(14) 0.5639(3) 0.54081(9) 0.0657(12) Uani 1 1 d . . . . .
H10G H 0.5758 0.6222 0.5423 0.099 Uiso 1 1 calc GR . . . .
H10H H 0.5551 0.5493 0.5186 0.099 Uiso 1 1 calc GR . . . .
H10I H 0.5985 0.5372 0.5471 0.099 Uiso 1 1 calc GR . . . .
C13 C 0.38031(17) 0.2072(3) 0.68070(17) 0.099(3) Uani 0.800(7) 1 d D U P D 1
H13A H 0.3623 0.2052 0.6931 0.149 Uiso 0.800(7) 1 calc R . P D 1
H13B H 0.3639 0.2160 0.6578 0.149 Uiso 0.800(7) 1 calc R . P D 1
H13C H 0.3951 0.1563 0.6832 0.149 Uiso 0.800(7) 1 calc R . P D 1
C15 C 0.38808(17) 0.3544(3) 0.69182(17) 0.091(2) Uani 0.800(7) 1 d D U P D 1
H15A H 0.4079 0.3981 0.6999 0.137 Uiso 0.800(7) 1 calc R . P D 1
H15B H 0.3703 0.3656 0.6695 0.137 Uiso 0.800(7) 1 calc R . P D 1
H15C H 0.3714 0.3501 0.7053 0.137 Uiso 0.800(7) 1 calc R . P D 1
C17 C 0.43851(18) 0.2589(4) 0.72805(12) 0.113(3) Uani 0.800(7) 1 d D U P D 1
H17A H 0.4581 0.3030 0.7360 0.169 Uiso 0.800(7) 1 calc R . P D 1
H17B H 0.4218 0.2544 0.7415 0.169 Uiso 0.800(7) 1 calc R . P D 1
H17C H 0.4534 0.2086 0.7291 0.169 Uiso 0.800(7) 1 calc R . P D 1
C21 C 0.3841(3) 0.2820(4) 0.5451(2) 0.125(4) Uani 0.715(7) 1 d D U P E 1
H21A H 0.4041 0.2502 0.5396 0.187 Uiso 0.715(7) 1 calc R . P E 1
H21B H 0.3725 0.2492 0.5579 0.187 Uiso 0.715(7) 1 calc R . P E 1
H21C H 0.3622 0.2994 0.5253 0.187 Uiso 0.715(7) 1 calc R . P E 1
C23 C 0.4228(2) 0.4052(5) 0.54420(16) 0.121(4) Uani 0.715(7) 1 d D U P E 1
H23A H 0.4421 0.3726 0.5381 0.181 Uiso 0.715(7) 1 calc R . P E 1
H23B H 0.4006 0.4234 0.5247 0.181 Uiso 0.715(7) 1 calc R . P E 1
H23C H 0.4371 0.4519 0.5566 0.181 Uiso 0.715(7) 1 calc R . P E 1
C25 C 0.3753(2) 0.4067(6) 0.57379(17) 0.126(4) Uani 0.715(7) 1 d D U P E 1
H25A H 0.3637 0.3750 0.5869 0.189 Uiso 0.715(7) 1 calc R . P E 1
H25B H 0.3897 0.4533 0.5862 0.189 Uiso 0.715(7) 1 calc R . P E 1
H25C H 0.3532 0.4248 0.5542 0.189 Uiso 0.715(7) 1 calc R . P E 1
C29 C 0.41224(15) -0.0887(3) 0.57913(13) 0.101(2) Uani 0.917(5) 1 d D U P F 1
H29A H 0.4383 -0.1175 0.5878 0.152 Uiso 0.917(5) 1 calc R . P F 1
H29B H 0.3896 -0.1264 0.5758 0.152 Uiso 0.917(5) 1 calc R . P F 1
H29C H 0.4095 -0.0638 0.5585 0.152 Uiso 0.917(5) 1 calc R . P F 1
C31 C 0.37052(12) 0.0224(3) 0.59004(14) 0.096(2) Uani 0.917(5) 1 d D U P F 1
H31A H 0.3702 0.0637 0.6056 0.144 Uiso 0.917(5) 1 calc R . P F 1
H31B H 0.3676 0.0477 0.5695 0.144 Uiso 0.917(5) 1 calc R . P F 1
H31C H 0.3478 -0.0149 0.5867 0.144 Uiso 0.917(5) 1 calc R . P F 1
C33 C 0.41726(18) -0.0607(3) 0.63597(12) 0.119(3) Uani 0.917(5) 1 d D U P F 1
H33A H 0.4164 -0.0183 0.6510 0.179 Uiso 0.917(5) 1 calc R . P F 1
H33B H 0.3955 -0.0997 0.6336 0.179 Uiso 0.917(5) 1 calc R . P F 1
H33C H 0.4439 -0.0877 0.6444 0.179 Uiso 0.917(5) 1 calc R . P F 1
C38 C 0.52506(14) 0.0046(3) 0.72316(14) 0.0848(17) Uani 0.832(5) 1 d D U P G 1
H38A H 0.5048 0.0467 0.7212 0.127 Uiso 0.832(5) 1 calc R . P G 1
H38B H 0.5119 -0.0406 0.7091 0.127 Uiso 0.832(5) 1 calc R . P G 1
H38C H 0.5366 -0.0138 0.7456 0.127 Uiso 0.832(5) 1 calc R . P G 1
C40 C 0.57972(17) 0.1088(3) 0.73526(13) 0.0915(17) Uani 0.832(5) 1 d D U P G 1
H40A H 0.6017 0.1304 0.7290 0.137 Uiso 0.832(5) 1 calc R . P G 1
H40B H 0.5594 0.1507 0.7332 0.137 Uiso 0.832(5) 1 calc R . P G 1
H40C H 0.5912 0.0903 0.7577 0.137 Uiso 0.832(5) 1 calc R . P G 1
C42 C 0.59135(15) -0.0264(3) 0.71611(13) 0.0839(16) Uani 0.832(5) 1 d D U P G 1
H42A H 0.6130 -0.0040 0.7096 0.126 Uiso 0.832(5) 1 calc R . P G 1
H42B H 0.6032 -0.0450 0.7385 0.126 Uiso 0.832(5) 1 calc R . P G 1
H42C H 0.5784 -0.0717 0.7020 0.126 Uiso 0.832(5) 1 calc R . P G 1
C45 C 0.6150(4) -0.2230(11) 0.5989(5) 0.055(4) Uani 0.146(7) 1 d D U P H 1
H45A H 0.6396 -0.1903 0.6088 0.082 Uiso 0.146(7) 1 calc R . P H 1
H45B H 0.6201 -0.2775 0.6077 0.082 Uiso 0.146(7) 1 calc R . P H 1
H45C H 0.6080 -0.2249 0.5755 0.082 Uiso 0.146(7) 1 calc R . P H 1
C47 C 0.5407(3) -0.2365(8) 0.5909(4) 0.046(3) Uani 0.146(7) 1 d D U P H 1
H47A H 0.5181 -0.2124 0.5957 0.069 Uiso 0.146(7) 1 calc R . P H 1
H47B H 0.5336 -0.2385 0.5675 0.069 Uiso 0.146(7) 1 calc DR . P H 1
H47C H 0.5457 -0.2911 0.5997 0.069 Uiso 0.146(7) 1 calc R . P H 1
C49 C 0.5904(7) -0.1819(11) 0.64293(12) 0.045(3) Uani 0.146(7) 1 d D U P H 1
H49A H 0.5676 -0.1581 0.6475 0.068 Uiso 0.146(7) 1 calc R . P H 1
H49B H 0.5956 -0.2362 0.6520 0.068 Uiso 0.146(7) 1 calc R . P H 1
H49C H 0.6149 -0.1489 0.6527 0.068 Uiso 0.146(7) 1 calc R . P H 1
C78 C 0.7379(2) 0.6984(3) 0.61568(16) 0.0935(18) Uani 0.724(5) 1 d D U P I 1
H78A H 0.7128 0.7137 0.6190 0.140 Uiso 0.724(5) 1 calc R . P I 1
H78B H 0.7589 0.6833 0.6364 0.140 Uiso 0.724(5) 1 calc R . P I 1
H78C H 0.7476 0.7438 0.6065 0.140 Uiso 0.724(5) 1 calc R . P I 1
C80 C 0.69552(19) 0.6499(4) 0.56021(15) 0.105(2) Uani 0.724(5) 1 d D U P I 1
H80A H 0.6707 0.6657 0.5639 0.158 Uiso 0.724(5) 1 calc R . P I 1
H80B H 0.7050 0.6949 0.5506 0.158 Uiso 0.724(5) 1 calc R . P I 1
H80C H 0.6895 0.6039 0.5455 0.158 Uiso 0.724(5) 1 calc R . P I 1
C82 C 0.76789(17) 0.6022(3) 0.58692(19) 0.0939(18) Uani 0.724(5) 1 d D U P I 1
H82A H 0.7619 0.5566 0.5720 0.141 Uiso 0.724(5) 1 calc R . P I 1
H82B H 0.7777 0.6474 0.5776 0.141 Uiso 0.724(5) 1 calc R . P I 1
H82C H 0.7890 0.5869 0.6075 0.141 Uiso 0.724(5) 1 calc R . P I 1
C86 C 0.79051(19) 0.4696(3) 0.72065(16) 0.1039(17) Uani 0.700(5) 1 d D U P J 1
H86A H 0.7712 0.5085 0.7236 0.156 Uiso 0.700(5) 1 calc R . P J 1
H86B H 0.8121 0.4582 0.7416 0.156 Uiso 0.700(5) 1 calc R . P J 1
H86C H 0.8028 0.4917 0.7059 0.156 Uiso 0.700(5) 1 calc R . P J 1
C88 C 0.7980(2) 0.3305(4) 0.70186(16) 0.1038(17) Uani 0.700(5) 1 d D U P J 1
H88A H 0.8188 0.3175 0.7229 0.156 Uiso 0.700(5) 1 calc R . P J 1
H88B H 0.7833 0.2816 0.6919 0.156 Uiso 0.700(5) 1 calc R . P J 1
H88C H 0.8111 0.3537 0.6879 0.156 Uiso 0.700(5) 1 calc R . P J 1
C90 C 0.74816(19) 0.3577(4) 0.72962(16) 0.1055(17) Uani 0.700(5) 1 d D U P J 1
H90A H 0.7289 0.3970 0.7323 0.158 Uiso 0.700(5) 1 calc R . P J 1
H90B H 0.7336 0.3078 0.7207 0.158 Uiso 0.700(5) 1 calc R . P J 1
H90C H 0.7696 0.3467 0.7506 0.158 Uiso 0.700(5) 1 calc R . P J 1
C14 C 0.3695(3) 0.2928(13) 0.6665(3) 0.094(7) Uani 0.200(7) 1 d D U P D 2
H14A H 0.3655 0.2561 0.6484 0.140 Uiso 0.200(7) 1 calc R . P D 2
H14B H 0.3476 0.2850 0.6749 0.140 Uiso 0.200(7) 1 calc R . P D 2
H14C H 0.3690 0.3483 0.6591 0.140 Uiso 0.200(7) 1 calc R . P D 2
C16 C 0.4171(7) 0.3326(9) 0.7214(3) 0.087(7) Uani 0.200(7) 1 d D U P D 2
H16A H 0.3965 0.3220 0.7308 0.131 Uiso 0.200(7) 1 calc R . P D 2
H16B H 0.4445 0.3243 0.7377 0.131 Uiso 0.200(7) 1 calc R . P D 2
H16C H 0.4146 0.3882 0.7137 0.131 Uiso 0.200(7) 1 calc R . P D 2
C18 C 0.4116(6) 0.1891(4) 0.7045(5) 0.074(6) Uani 0.200(7) 1 d D U P D 2
H18A H 0.4075 0.1526 0.6864 0.112 Uiso 0.200(7) 1 calc R . P D 2
H18B H 0.4381 0.1780 0.7216 0.112 Uiso 0.200(7) 1 calc R . P D 2
H18C H 0.3897 0.1812 0.7130 0.112 Uiso 0.200(7) 1 calc R . P D 2
C22 C 0.4140(6) 0.3282(11) 0.5352(2) 0.084(4) Uani 0.285(7) 1 d D U P E 2
H22A H 0.4390 0.3543 0.5352 0.126 Uiso 0.285(7) 1 calc R . P E 2
H22B H 0.4177 0.2698 0.5359 0.126 Uiso 0.285(7) 1 calc R . P E 2
H22C H 0.3910 0.3429 0.5155 0.126 Uiso 0.285(7) 1 calc R . P E 2
C24 C 0.4001(5) 0.4461(3) 0.5632(4) 0.083(4) Uani 0.285(7) 1 d D U P E 2
H24A H 0.3944 0.4645 0.5821 0.124 Uiso 0.285(7) 1 calc R . P E 2
H24B H 0.4254 0.4713 0.5633 0.124 Uiso 0.285(7) 1 calc R . P E 2
H24C H 0.3774 0.4611 0.5435 0.124 Uiso 0.285(7) 1 calc R . P E 2
C26 C 0.3667(3) 0.3179(9) 0.5669(4) 0.072(4) Uani 0.285(7) 1 d D U P E 2
H26A H 0.3628 0.3378 0.5863 0.109 Uiso 0.285(7) 1 calc R . P E 2
H26B H 0.3430 0.3324 0.5478 0.109 Uiso 0.285(7) 1 calc R . P E 2
H26C H 0.3697 0.2593 0.5682 0.109 Uiso 0.285(7) 1 calc R . P E 2
C30 C 0.3866(9) -0.024(2) 0.56664(17) 0.070(7) Uani 0.083(5) 1 d D U P F 2
H30A H 0.3760 0.0297 0.5596 0.105 Uiso 0.083(5) 1 calc R . P F 2
H30B H 0.4045 -0.0407 0.5552 0.105 Uiso 0.083(5) 1 calc R . P F 2
H30C H 0.3638 -0.0621 0.5618 0.105 Uiso 0.083(5) 1 calc R . P F 2
C32 C 0.3841(8) 0.0053(19) 0.6213(7) 0.059(6) Uani 0.083(5) 1 d D U P F 2
H32A H 0.3735 0.0589 0.6136 0.088 Uiso 0.083(5) 1 calc R . P F 2
H32B H 0.3612 -0.0320 0.6174 0.088 Uiso 0.083(5) 1 calc R . P F 2
H32C H 0.4004 0.0076 0.6444 0.088 Uiso 0.083(5) 1 calc R . P F 2
C34 C 0.4281(10) -0.1073(9) 0.6146(8) 0.061(6) Uani 0.083(5) 1 d D U P F 2
H34A H 0.4436 -0.1060 0.6379 0.092 Uiso 0.083(5) 1 calc R . P F 2
H34B H 0.4054 -0.1455 0.6099 0.092 Uiso 0.083(5) 1 calc R . P F 2
H34C H 0.4461 -0.1241 0.6034 0.092 Uiso 0.083(5) 1 calc R . P F 2
C37 C 0.5366(6) -0.0424(6) 0.7073(5) 0.068(3) Uani 0.168(5) 1 d D U P G 2
H37A H 0.5071 -0.0330 0.6965 0.102 Uiso 0.168(5) 1 calc GR . P G 2
H37B H 0.5417 -0.0693 0.7280 0.102 Uiso 0.168(5) 1 calc GR . P G 2
H37C H 0.5463 -0.0763 0.6936 0.102 Uiso 0.168(5) 1 calc GR . P G 2
C39 C 0.5507(6) 0.0839(12) 0.7399(4) 0.081(4) Uani 0.168(5) 1 d D U P G 2
H39A H 0.5648 0.0574 0.7607 0.122 Uiso 0.168(5) 1 calc R . P G 2
H39B H 0.5606 0.1391 0.7408 0.122 Uiso 0.168(5) 1 calc R . P G 2
H39C H 0.5212 0.0844 0.7353 0.122 Uiso 0.168(5) 1 calc R . P G 2
C41 C 0.60524(18) 0.0228(13) 0.7235(5) 0.068(3) Uani 0.168(5) 1 d D U P G 2
H41A H 0.6106 -0.0065 0.7064 0.102 Uiso 0.168(5) 1 calc R . P G 2
H41B H 0.6198 0.0741 0.7273 0.102 Uiso 0.168(5) 1 calc R . P G 2
H41C H 0.6147 -0.0091 0.7434 0.102 Uiso 0.168(5) 1 calc R . P G 2
C46 C 0.59092(15) -0.2283(2) 0.58021(11) 0.0525(13) Uani 0.854(7) 1 d D U P H 2
H46A H 0.5680 -0.2247 0.5595 0.079 Uiso 0.854(7) 1 calc R . P H 2
H46B H 0.6151 -0.2026 0.5784 0.079 Uiso 0.854(7) 1 calc R . P H 2
H46C H 0.5969 -0.2849 0.5861 0.079 Uiso 0.854(7) 1 calc R . P H 2
C48 C 0.54093(14) -0.2241(3) 0.60850(15) 0.0741(18) Uani 0.854(7) 1 d D U P H 2
H48A H 0.5185 -0.2202 0.5875 0.111 Uiso 0.854(7) 1 calc R . P H 2
H48B H 0.5463 -0.2807 0.6145 0.111 Uiso 0.854(7) 1 calc R . P H 2
H48C H 0.5334 -0.1960 0.6249 0.111 Uiso 0.854(7) 1 calc R . P H 2
C50 C 0.61507(17) -0.1912(3) 0.63879(10) 0.096(3) Uani 0.854(7) 1 d D U P H 2
H50A H 0.6395 -0.1664 0.6370 0.144 Uiso 0.854(7) 1 calc R . P H 2
H50B H 0.6078 -0.1630 0.6553 0.144 Uiso 0.854(7) 1 calc R . P H 2
H50C H 0.6207 -0.2477 0.6450 0.144 Uiso 0.854(7) 1 calc R . P H 2
C79 C 0.7084(4) 0.7068(5) 0.5943(4) 0.096(2) Uani 0.276(5) 1 d D U P I 2
H79A H 0.7096 0.7153 0.6164 0.145 Uiso 0.276(5) 1 calc R . P I 2
H79B H 0.7226 0.7507 0.5881 0.145 Uiso 0.276(5) 1 calc R . P I 2
H79C H 0.6797 0.7054 0.5795 0.145 Uiso 0.276(5) 1 calc R . P I 2
C81 C 0.7273(5) 0.6127(9) 0.55798(19) 0.099(2) Uani 0.276(5) 1 d D U P I 2
H81A H 0.7406 0.5616 0.5570 0.149 Uiso 0.276(5) 1 calc R . P I 2
H81B H 0.6987 0.6111 0.5431 0.149 Uiso 0.276(5) 1 calc R . P I 2
H81C H 0.7416 0.6564 0.5517 0.149 Uiso 0.276(5) 1 calc R . P I 2
C83 C 0.7736(2) 0.6277(9) 0.6159(3) 0.096(2) Uani 0.276(5) 1 d D U P I 2
H83A H 0.7865 0.5764 0.6146 0.144 Uiso 0.276(5) 1 calc R . P I 2
H83B H 0.7883 0.6715 0.6102 0.144 Uiso 0.276(5) 1 calc R . P I 2
H83C H 0.7744 0.6356 0.6379 0.144 Uiso 0.276(5) 1 calc R . P I 2
C87 C 0.8081(3) 0.4295(9) 0.7079(3) 0.1039(18) Uani 0.300(5) 1 d D U P J 2
H87A H 0.8127 0.4177 0.6879 0.156 Uiso 0.300(5) 1 calc R . P J 2
H87B H 0.8068 0.4878 0.7104 0.156 Uiso 0.300(5) 1 calc R . P J 2
H87C H 0.8307 0.4075 0.7263 0.156 Uiso 0.300(5) 1 calc R . P J 2
C89 C 0.7696(5) 0.2998(3) 0.7023(3) 0.1009(19) Uani 0.300(5) 1 d D U P J 2
H89A H 0.7438 0.2755 0.7013 0.151 Uiso 0.300(5) 1 calc R . P J 2
H89B H 0.7741 0.2882 0.6822 0.151 Uiso 0.300(5) 1 calc R . P J 2
H89C H 0.7922 0.2776 0.7206 0.151 Uiso 0.300(5) 1 calc R . P J 2
C91 C 0.7602(4) 0.4096(9) 0.7377(2) 0.1017(18) Uani 0.300(5) 1 d D U P J 2
H91A H 0.7344 0.3850 0.7366 0.153 Uiso 0.300(5) 1 calc R . P J 2
H91B H 0.7827 0.3875 0.7561 0.153 Uiso 0.300(5) 1 calc R . P J 2
H91C H 0.7588 0.4678 0.7402 0.153 Uiso 0.300(5) 1 calc R . P J 2
S1 S 0.6259(6) 0.2502(16) 0.6629(6) 0.1005(17) Uani 0.284(5) 1 d D U P K 1
O3 O 0.6697(4) 0.2666(9) 0.6807(4) 0.105(2) Uani 0.284(5) 1 d D U P K 1
O4 O 0.6056(4) 0.2117(10) 0.6808(4) 0.103(2) Uani 0.284(5) 1 d D U P K 1
O1 O 0.6619(3) 0.1905(6) 0.6751(3) 0.103(2) Uani 0.407(5) 1 d D U P L 2
O2 O 0.6095(3) 0.2721(7) 0.6837(2) 0.103(2) Uani 0.407(5) 1 d D U P L 2
O6 O 0.6019(8) 0.2683(15) 0.6434(6) 0.103(2) Uani 0.139(5) 1 d D U P M 3
O74 O 0.6348(9) 0.1699(15) 0.6851(6) 0.102(2) Uani 0.139(5) 1 d D U P M 3
S4 S 0.6370(6) 0.2320(19) 0.6646(7) 0.0994(19) Uani 0.139(5) 1 d D U P M 3
S1A S 0.6252(4) 0.2398(11) 0.6622(4) 0.0984(17) Uani 0.407(5) 1 d D U P L 2
C5A C 0.4910(2) 0.7118(4) 0.6805(2) 0.0637(16) Uani 0.701(10) 1 d D U P A 2
H5AA H 0.5130 0.7209 0.6723 0.096 Uiso 0.701(10) 1 calc R . P A 2
H5AB H 0.4731 0.7588 0.6760 0.096 Uiso 0.701(10) 1 calc R . P A 2
H5AC H 0.5029 0.7029 0.7039 0.096 Uiso 0.701(10) 1 calc R . P A 2
C4A C 0.4483(2) 0.6596(4) 0.62620(16) 0.0545(15) Uani 0.701(10) 1 d D U P A 2
H4AA H 0.4710 0.6723 0.6192 0.082 Uiso 0.701(10) 1 calc R . P A 2
H4AB H 0.4329 0.6138 0.6138 0.082 Uiso 0.701(10) 1 calc R . P A 2
H4AC H 0.4301 0.7062 0.6226 0.082 Uiso 0.701(10) 1 calc R . P A 2
C3A C 0.4312(3) 0.6178(7) 0.6749(3) 0.058(2) Uani 0.701(10) 1 d D U P A 2
H3AA H 0.4146 0.6660 0.6736 0.087 Uiso 0.701(10) 1 calc R . P A 2
H3AB H 0.4141 0.5758 0.6611 0.087 Uiso 0.701(10) 1 calc R . P A 2
H3AC H 0.4422 0.5988 0.6973 0.087 Uiso 0.701(10) 1 calc R . P A 2
C8A C 0.5848(15) 0.3115(14) 0.7583(10) 0.048(6) Uani 0.084(6) 1 d D U P B 2
H8AA H 0.5983 0.2945 0.7808 0.072 Uiso 0.084(6) 1 calc R . P B 2
H8AB H 0.5552 0.3031 0.7516 0.072 Uiso 0.084(6) 1 calc R . P B 2
H8AC H 0.5953 0.2799 0.7445 0.072 Uiso 0.084(6) 1 calc R . P B 2
C10A C 0.6373(9) 0.430(3) 0.7747(11) 0.063(7) Uani 0.084(6) 1 d D U P B 2
H10J H 0.6456 0.4098 0.7969 0.094 Uiso 0.084(6) 1 calc R . P B 2
H10K H 0.6560 0.4087 0.7648 0.094 Uiso 0.084(6) 1 calc R . P B 2
H10L H 0.6383 0.4885 0.7749 0.094 Uiso 0.084(6) 1 calc R . P B 2
C9A C 0.5764(17) 0.467(3) 0.7717(12) 0.064(7) Uani 0.084(6) 1 d D U P B 2
H9AA H 0.5884 0.4597 0.7952 0.096 Uiso 0.084(6) 1 calc R . P B 2
H9AB H 0.5833 0.5199 0.7660 0.096 Uiso 0.084(6) 1 calc R . P B 2
H9AC H 0.5466 0.4612 0.7645 0.096 Uiso 0.084(6) 1 calc R . P B 2
C63A C 0.7539(8) -0.0384(19) 0.6569(6) 0.062(3) Uani 0.192(13) 1 d D U P C 2
H63D H 0.7641 -0.0024 0.6441 0.093 Uiso 0.192(13) 1 calc R . P C 2
H63E H 0.7770 -0.0575 0.6757 0.093 Uiso 0.192(13) 1 calc R . P C 2
H63F H 0.7400 -0.0842 0.6437 0.093 Uiso 0.192(13) 1 calc R . P C 2
C65A C 0.7487(9) 0.0763(15) 0.6919(7) 0.055(4) Uani 0.192(13) 1 d D U P C 2
H65D H 0.7623 0.1095 0.6806 0.083 Uiso 0.192(13) 1 calc R . P C 2
H65E H 0.7303 0.1098 0.6986 0.083 Uiso 0.192(13) 1 calc R . P C 2
H65F H 0.7694 0.0521 0.7109 0.083 Uiso 0.192(13) 1 calc R . P C 2
C64A C 0.7047(10) -0.0373(19) 0.6884(9) 0.050(4) Uani 0.192(13) 1 d D U P C 2
H64D H 0.7263 -0.0622 0.7067 0.076 Uiso 0.192(13) 1 calc R . P C 2
H64E H 0.6888 -0.0005 0.6965 0.076 Uiso 0.192(13) 1 calc R . P C 2
H64F H 0.6866 -0.0791 0.6752 0.076 Uiso 0.192(13) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9069(15) . ?
Cr1 F8 1.9165(15) . ?
Cr1 O7 1.940(2) . ?
Cr1 O9 1.950(2) . ?
Cr1 O36 1.9524(19) . ?
Cr1 O38 1.959(2) . ?
Cr2 F1 1.9017(16) . ?
Cr2 F2 1.9044(15) . ?
Cr2 O8 1.945(2) . ?
Cr2 O10 1.950(2) . ?
Cr2 O11 1.946(2) . ?
Cr2 O13 1.950(2) . ?
Cr3 F2 1.9044(15) . ?
Cr3 F3 1.9070(17) . ?
Cr3 O12 1.948(2) . ?
Cr3 O14 1.946(2) . ?
Cr3 O15 1.942(2) . ?
Cr3 O17 1.944(2) . ?
Cr4 F3 1.9171(15) . ?
Cr4 F4 1.9106(16) . ?
Cr4 O16 1.938(2) . ?
Cr4 O18 1.949(2) . ?
Cr4 O19 1.940(2) . ?
Cr4 O21 1.939(2) . ?
Cr5 F4 1.9227(17) . ?
Cr5 F5 1.9084(15) . ?
Cr5 O20 1.944(2) . ?
Cr5 O22 1.947(2) . ?
Cr5 O23 1.951(2) . ?
Cr5 O25 1.958(2) . ?
Cr6 F5 1.9030(16) . ?
Cr6 F6 1.9047(16) . ?
Cr6 O24 1.951(2) . ?
Cr6 O26 1.945(2) . ?
Cr6 O27 1.943(2) . ?
Cr6 O29 1.959(2) . ?
Cr7 F6 1.9096(16) . ?
Cr7 F7 1.8971(15) . ?
Cr7 O28 1.947(2) . ?
Cr7 O30 1.947(2) . ?
Cr7 O31 1.950(2) . ?
Cr7 O33 1.944(2) . ?
Cr8 F7 1.9090(15) . ?
Cr8 F8 1.9179(16) . ?
Cr8 O32 1.947(2) . ?
Cr8 O34 1.948(2) . ?
Cr8 O35 1.941(2) . ?
Cr8 O37 1.9491(19) . ?
O7 C1 1.250(3) . ?
O8 C1 1.248(4) . ?
O9 C6 1.260(4) . ?
O10 C6 1.251(3) . ?
O11 C11 1.244(4) . ?
O12 C11 1.238(4) . ?
O13 C19 1.244(4) . ?
O14 C19 1.255(4) . ?
O15 C27 1.234(4) . ?
O16 C27 1.236(4) . ?
O17 C35 1.259(4) . ?
O18 C35 1.241(4) . ?
O19 C43 1.249(4) . ?
O20 C43 1.252(4) . ?
O21 C51 1.254(4) . ?
O22 C51 1.252(3) . ?
O23 C56 1.255(4) . ?
O24 C56 1.252(4) . ?
O25 C61 1.255(3) . ?
O26 C61 1.259(4) . ?
O27 C66 1.254(4) . ?
O28 C66 1.257(4) . ?
O29 C71 1.255(3) . ?
O30 C71 1.260(3) . ?
O31 C76 1.253(4) . ?
O32 C76 1.250(4) . ?
O33 C84 1.245(4) . ?
O34 C84 1.258(4) . ?
O35 C92 1.250(3) . ?
O36 C92 1.262(3) . ?
O37 C97 1.259(3) . ?
O38 C97 1.250(3) . ?
C1 C2 1.517(4) . ?
C2 C3 1.581(14) . ?
C2 C4 1.455(13) . ?
C2 C5 1.581(13) . ?
C2 C5A 1.525(7) . ?
C2 C4A 1.592(7) . ?
C2 C3A 1.495(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.519(4) . ?
C7 C8 1.517(6) . ?
C7 C9 1.522(6) . ?
C7 C10 1.540(6) . ?
C7 C8A 1.533(19) . ?
C7 C10A 1.52(2) . ?
C7 C9A 1.53(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.510(3) . ?
C12 C13 1.508(3) . ?
C12 C15 1.510(3) . ?
C12 C17 1.512(3) . ?
C12 C14 1.511(3) . ?
C12 C16 1.509(3) . ?
C12 C18 1.510(3) . ?
C19 C20 1.509(3) . ?
C20 C21 1.508(3) . ?
C20 C23 1.506(3) . ?
C20 C25 1.505(3) . ?
C20 C22 1.507(3) . ?
C20 C24 1.508(3) . ?
C20 C26 1.507(3) . ?
C27 C28 1.516(2) . ?
C28 C29 1.515(3) . ?
C28 C31 1.515(3) . ?
C28 C33 1.516(3) . ?
C28 C30 1.516(3) . ?
C28 C32 1.516(3) . ?
C28 C34 1.516(3) . ?
C35 C36 1.515(3) . ?
C36 C38 1.513(3) . ?
C36 C40 1.518(3) . ?
C36 C42 1.514(3) . ?
C36 C37 1.517(3) . ?
C36 C39 1.515(3) . ?
C36 C41 1.515(3) . ?
C43 C44 1.518(2) . ?
C44 C45 1.517(3) . ?
C44 C47 1.518(3) . ?
C44 C49 1.519(3) . ?
C44 C46 1.519(2) . ?
C44 C48 1.516(2) . ?
C44 C50 1.515(2) . ?
C51 C52 1.519(4) . ?
C52 C53 1.509(5) . ?
C52 C54 1.523(5) . ?
C52 C55 1.524(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.527(4) . ?
C57 C58 1.504(6) . ?
C57 C59 1.530(6) . ?
C57 C60 1.491(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.519(4) . ?
C62 C63 1.561(6) . ?
C62 C64 1.518(6) . ?
C62 C65 1.483(6) . ?
C62 C63A 1.542(16) . ?
C62 C65A 1.565(16) . ?
C62 C64A 1.469(17) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.520(4) . ?
C67 C68 1.511(6) . ?
C67 C69 1.529(5) . ?
C67 C70 1.523(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.517(4) . ?
C72 C73 1.523(6) . ?
C72 C74 1.514(5) . ?
C72 C75 1.524(5) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.517(3) . ?
C77 C78 1.517(3) . ?
C77 C80 1.518(3) . ?
C77 C82 1.514(3) . ?
C77 C79 1.516(3) . ?
C77 C81 1.516(3) . ?
C77 C83 1.517(3) . ?
C84 C85 1.522(3) . ?
C85 C86 1.526(3) . ?
C85 C88 1.520(3) . ?
C85 C90 1.523(3) . ?
C85 C87 1.522(3) . ?
C85 C89 1.524(3) . ?
C85 C91 1.522(3) . ?
C92 C93 1.514(4) . ?
C93 C94 1.522(5) . ?
C93 C95 1.525(5) . ?
C93 C96 1.518(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.521(4) . ?
C98 C99 1.528(5) . ?
C98 C100 1.519(5) . ?
C98 C101 1.526(5) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.459(18) . ?
S1 O4 1.387(18) . ?
O1 S1A 1.443(15) . ?
O2 S1A 1.361(16) . ?
O6 S4 1.373(17) . ?
O74 S4 1.386(18) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.28(7) . . ?
F1 Cr1 O7 92.87(8) . . ?
F1 Cr1 O9 90.44(8) . . ?
F1 Cr1 O36 177.34(8) . . ?
F1 Cr1 O38 85.10(8) . . ?
F8 Cr1 O7 175.88(8) . . ?
F8 Cr1 O9 89.95(8) . . ?
F8 Cr1 O36 90.68(7) . . ?
F8 Cr1 O38 89.80(8) . . ?
O7 Cr1 O9 92.68(9) . . ?
O7 Cr1 O36 86.29(8) . . ?
O7 Cr1 O38 87.82(9) . . ?
O9 Cr1 O36 87.08(9) . . ?
O9 Cr1 O38 175.54(8) . . ?
O36 Cr1 O38 97.38(9) . . ?
F1 Cr2 F2 88.74(7) . . ?
F1 Cr2 O8 92.23(8) . . ?
F1 Cr2 O10 90.82(8) . . ?
F1 Cr2 O11 178.53(9) . . ?
F1 Cr2 O13 90.67(9) . . ?
F2 Cr2 O8 178.56(9) . . ?
F2 Cr2 O10 89.27(8) . . ?
F2 Cr2 O11 92.16(8) . . ?
F2 Cr2 O13 91.93(8) . . ?
O8 Cr2 O10 91.78(10) . . ?
O8 Cr2 O11 86.89(10) . . ?
O8 Cr2 O13 86.99(10) . . ?
O10 Cr2 O13 178.10(10) . . ?
O11 Cr2 O10 88.03(10) . . ?
O11 Cr2 O13 90.45(11) . . ?
F2 Cr3 F3 90.04(7) . . ?
F2 Cr3 O12 91.30(9) . . ?
F2 Cr3 O14 92.06(8) . . ?
F2 Cr3 O15 176.99(9) . . ?
F2 Cr3 O17 90.26(9) . . ?
F3 Cr3 O12 178.43(8) . . ?
F3 Cr3 O14 90.56(9) . . ?
F3 Cr3 O15 92.80(9) . . ?
F3 Cr3 O17 91.01(8) . . ?
O14 Cr3 O12 90.21(12) . . ?
O15 Cr3 O12 85.87(10) . . ?
O15 Cr3 O14 86.93(11) . . ?
O15 Cr3 O17 90.66(12) . . ?
O17 Cr3 O12 88.16(11) . . ?
O17 Cr3 O14 177.19(11) . . ?
F3 Cr4 O16 92.77(8) . . ?
F3 Cr4 O18 90.25(8) . . ?
F3 Cr4 O19 176.67(9) . . ?
F3 Cr4 O21 87.30(8) . . ?
F4 Cr4 F3 91.81(7) . . ?
F4 Cr4 O16 175.32(8) . . ?
F4 Cr4 O18 90.20(9) . . ?
F4 Cr4 O19 90.47(9) . . ?
F4 Cr4 O21 90.32(8) . . ?
O16 Cr4 O18 90.74(11) . . ?
O16 Cr4 O19 85.00(10) . . ?
O16 Cr4 O21 88.94(10) . . ?
O19 Cr4 O18 87.32(10) . . ?
O21 Cr4 O18 177.51(10) . . ?
O21 Cr4 O19 95.11(10) . . ?
F4 Cr5 O20 92.56(8) . . ?
F4 Cr5 O22 90.17(8) . . ?
F4 Cr5 O23 178.36(8) . . ?
F4 Cr5 O25 90.01(8) . . ?
F5 Cr5 F4 89.24(7) . . ?
F5 Cr5 O20 177.51(8) . . ?
F5 Cr5 O22 87.48(8) . . ?
F5 Cr5 O23 92.02(8) . . ?
F5 Cr5 O25 91.20(7) . . ?
O20 Cr5 O22 94.24(9) . . ?
O20 Cr5 O23 86.21(9) . . ?
O20 Cr5 O25 87.08(9) . . ?
O22 Cr5 O23 88.84(9) . . ?
O22 Cr5 O25 178.66(9) . . ?
O23 Cr5 O25 91.00(9) . . ?
F5 Cr6 F6 88.88(7) . . ?
F5 Cr6 O24 93.46(8) . . ?
F5 Cr6 O26 91.52(8) . . ?
F5 Cr6 O27 179.12(9) . . ?
F5 Cr6 O29 88.93(8) . . ?
F6 Cr6 O24 177.65(8) . . ?
F6 Cr6 O26 90.28(8) . . ?
F6 Cr6 O27 90.25(8) . . ?
F6 Cr6 O29 92.49(8) . . ?
O24 Cr6 O29 87.65(9) . . ?
O26 Cr6 O24 89.57(9) . . ?
O26 Cr6 O29 177.20(9) . . ?
O27 Cr6 O24 87.41(9) . . ?
O27 Cr6 O26 88.37(9) . . ?
O27 Cr6 O29 91.22(9) . . ?
F6 Cr7 O28 92.44(8) . . ?
F6 Cr7 O30 90.96(8) . . ?
F6 Cr7 O31 178.49(8) . . ?
F6 Cr7 O33 88.98(8) . . ?
F7 Cr7 F6 88.64(7) . . ?
F7 Cr7 O28 178.04(8) . . ?
F7 Cr7 O30 90.15(8) . . ?
F7 Cr7 O31 92.22(8) . . ?
F7 Cr7 O33 90.97(8) . . ?
O28 Cr7 O30 91.47(9) . . ?
O28 Cr7 O31 86.75(9) . . ?
O30 Cr7 O31 87.79(9) . . ?
O33 Cr7 O28 87.40(9) . . ?
O33 Cr7 O30 178.87(9) . . ?
O33 Cr7 O31 92.25(9) . . ?
F7 Cr8 F8 89.10(7) . . ?
F7 Cr8 O32 93.85(8) . . ?
F7 Cr8 O34 90.08(8) . . ?
F7 Cr8 O35 177.76(8) . . ?
F7 Cr8 O37 85.22(7) . . ?
F8 Cr8 O32 176.35(8) . . ?
F8 Cr8 O34 90.09(8) . . ?
F8 Cr8 O35 90.99(8) . . ?
F8 Cr8 O37 90.65(7) . . ?
O32 Cr8 O34 92.06(10) . . ?
O32 Cr8 O37 87.45(9) . . ?
O34 Cr8 O37 175.23(9) . . ?
O35 Cr8 O32 86.15(9) . . ?
O35 Cr8 O34 87.68(9) . . ?
O35 Cr8 O37 97.02(9) . . ?
Cr2 F1 Cr1 124.79(9) . . ?
Cr3 F2 Cr2 124.54(8) . . ?
Cr3 F3 Cr4 123.84(8) . . ?
Cr4 F4 Cr5 124.11(8) . . ?
Cr6 F5 Cr5 123.96(8) . . ?
Cr6 F6 Cr7 123.20(9) . . ?
Cr7 F7 Cr8 123.30(8) . . ?
Cr1 F8 Cr8 124.51(8) . . ?
C1 O7 Cr1 134.65(19) . . ?
C1 O8 Cr2 134.2(2) . . ?
C6 O9 Cr1 133.25(19) . . ?
C6 O10 Cr2 134.8(2) . . ?
C11 O11 Cr2 134.3(2) . . ?
C11 O12 Cr3 135.3(2) . . ?
C19 O13 Cr2 134.7(2) . . ?
C19 O14 Cr3 135.0(2) . . ?
C27 O15 Cr3 132.9(2) . . ?
C27 O16 Cr4 136.50(19) . . ?
C35 O17 Cr3 135.5(2) . . ?
C35 O18 Cr4 132.9(2) . . ?
C43 O19 Cr4 133.9(2) . . ?
C43 O20 Cr5 133.1(2) . . ?
C51 O21 Cr4 134.01(19) . . ?
C51 O22 Cr5 131.5(2) . . ?
C56 O23 Cr5 130.6(2) . . ?
C56 O24 Cr6 134.9(2) . . ?
C61 O25 Cr5 136.07(19) . . ?
C61 O26 Cr6 130.18(19) . . ?
C66 O27 Cr6 129.35(19) . . ?
C66 O28 Cr7 133.5(2) . . ?
C71 O29 Cr6 134.9(2) . . ?
C71 O30 Cr7 128.53(19) . . ?
C76 O31 Cr7 130.0(2) . . ?
C76 O32 Cr8 133.75(19) . . ?
C84 O33 Cr7 134.80(19) . . ?
C84 O34 Cr8 129.0(2) . . ?
C92 O35 Cr8 133.31(18) . . ?
C92 O36 Cr1 133.82(18) . . ?
C97 O37 Cr8 130.29(18) . . ?
C97 O38 Cr1 130.99(18) . . ?
O7 C1 C2 116.8(3) . . ?
O8 C1 O7 125.4(3) . . ?
O8 C1 C2 117.8(3) . . ?
C1 C2 C3 104.6(12) . . ?
C1 C2 C5 104.5(6) . . ?
C1 C2 C5A 111.4(3) . . ?
C1 C2 C4A 102.5(4) . . ?
C4 C2 C1 115.5(8) . . ?
C4 C2 C3 112.4(16) . . ?
C4 C2 C5 113.5(9) . . ?
C5 C2 C3 105.4(12) . . ?
C5A C2 C4A 104.5(4) . . ?
C3A C2 C1 113.6(5) . . ?
C3A C2 C5A 114.0(5) . . ?
C3A C2 C4A 109.7(6) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 116.4(3) . . ?
O10 C6 O9 125.6(3) . . ?
O10 C6 C7 118.0(3) . . ?
C6 C7 C9 108.8(3) . . ?
C6 C7 C10 107.1(3) . . ?
C6 C7 C8A 105.8(15) . . ?
C6 C7 C10A 123(2) . . ?
C6 C7 C9A 101(2) . . ?
C8 C7 C6 111.7(3) . . ?
C8 C7 C9 109.6(4) . . ?
C8 C7 C10 111.6(4) . . ?
C9 C7 C10 107.8(4) . . ?
C10A C7 C8A 116(3) . . ?
C10A C7 C9A 90(3) . . ?
C9A C7 C8A 121(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 116.6(3) . . ?
O12 C11 O11 125.3(3) . . ?
O12 C11 C12 118.1(3) . . ?
C11 C12 C15 111.4(3) . . ?
C11 C12 C17 104.9(3) . . ?
C11 C12 C14 101.5(7) . . ?
C11 C12 C18 107.8(7) . . ?
C13 C12 C11 111.7(3) . . ?
C13 C12 C15 110.0(2) . . ?
C13 C12 C17 109.6(2) . . ?
C15 C12 C17 109.0(2) . . ?
C16 C12 C11 118.5(8) . . ?
C16 C12 C14 109.6(3) . . ?
C16 C12 C18 109.6(3) . . ?
C18 C12 C14 109.4(3) . . ?
O13 C19 O14 124.5(3) . . ?
O13 C19 C20 118.7(3) . . ?
O14 C19 C20 116.8(3) . . ?
C21 C20 C19 111.7(3) . . ?
C23 C20 C19 108.2(3) . . ?
C23 C20 C21 108.5(3) . . ?
C25 C20 C19 108.0(3) . . ?
C25 C20 C21 111.5(6) . . ?
C25 C20 C23 108.8(4) . . ?
C22 C20 C19 110.5(6) . . ?
C22 C20 C24 108.5(4) . . ?
C22 C20 C26 113.7(10) . . ?
C24 C20 C19 109.7(6) . . ?
C26 C20 C19 105.9(6) . . ?
C26 C20 C24 108.5(4) . . ?
O15 C27 O16 125.2(3) . . ?
O15 C27 C28 117.4(3) . . ?
O16 C27 C28 117.2(3) . . ?
C29 C28 C27 110.5(3) . . ?
C29 C28 C31 110.5(2) . . ?
C29 C28 C33 110.4(2) . . ?
C31 C28 C27 109.6(3) . . ?
C31 C28 C33 110.6(2) . . ?
C33 C28 C27 105.2(3) . . ?
C30 C28 C27 107.5(14) . . ?
C30 C28 C32 110.4(3) . . ?
C32 C28 C27 109.0(12) . . ?
C34 C28 C27 109.1(13) . . ?
C34 C28 C30 110.4(3) . . ?
C34 C28 C32 110.4(3) . . ?
O17 C35 C36 115.9(3) . . ?
O18 C35 O17 125.3(3) . . ?
O18 C35 C36 118.8(3) . . ?
C35 C36 C40 108.4(3) . . ?
C35 C36 C37 96.5(7) . . ?
C35 C36 C41 112.7(8) . . ?
C38 C36 C35 108.2(3) . . ?
C38 C36 C40 109.2(2) . . ?
C38 C36 C42 110.5(2) . . ?
C42 C36 C35 111.3(3) . . ?
C42 C36 C40 109.1(2) . . ?
C39 C36 C35 118.3(8) . . ?
C39 C36 C37 109.4(3) . . ?
C39 C36 C41 109.6(3) . . ?
C41 C36 C37 109.3(3) . . ?
O19 C43 O20 125.2(2) . . ?
O19 C43 C44 117.3(3) . . ?
O20 C43 C44 117.5(3) . . ?
C43 C44 C49 98.2(7) . . ?
C43 C44 C46 110.8(3) . . ?
C45 C44 C43 115.2(8) . . ?
C45 C44 C47 109.9(3) . . ?
C45 C44 C49 109.7(3) . . ?
C47 C44 C43 113.6(6) . . ?
C47 C44 C49 109.5(3) . . ?
C48 C44 C43 110.4(3) . . ?
C48 C44 C46 109.8(2) . . ?
C50 C44 C43 105.5(3) . . ?
C50 C44 C46 109.8(2) . . ?
C50 C44 C48 110.5(2) . . ?
O21 C51 C52 117.3(3) . . ?
O22 C51 O21 125.4(3) . . ?
O22 C51 C52 117.3(3) . . ?
C51 C52 C54 104.1(3) . . ?
C51 C52 C55 110.7(3) . . ?
C53 C52 C51 110.8(3) . . ?
C53 C52 C54 111.0(4) . . ?
C53 C52 C55 110.3(3) . . ?
C55 C52 C54 109.8(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 C57 118.0(3) . . ?
O24 C56 O23 125.8(3) . . ?
O24 C56 C57 116.2(3) . . ?
C56 C57 C59 107.3(3) . . ?
C58 C57 C56 107.7(3) . . ?
C58 C57 C59 106.7(4) . . ?
C60 C57 C56 111.5(3) . . ?
C60 C57 C58 113.9(4) . . ?
C60 C57 C59 109.6(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.6(3) . . ?
O25 C61 C62 116.5(3) . . ?
O26 C61 C62 117.9(3) . . ?
C61 C62 C63 105.6(3) . . ?
C61 C62 C63A 103.9(9) . . ?
C61 C62 C65A 104.5(12) . . ?
C64 C62 C61 107.6(4) . . ?
C64 C62 C63 108.1(4) . . ?
C65 C62 C61 112.1(4) . . ?
C65 C62 C63 110.4(4) . . ?
C65 C62 C64 112.7(6) . . ?
C63A C62 C65A 106.4(14) . . ?
C64A C62 C61 119.7(14) . . ?
C64A C62 C63A 117.1(15) . . ?
C64A C62 C65A 104(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.7(3) . . ?
O27 C66 C67 115.8(3) . . ?
O28 C66 C67 118.5(3) . . ?
C66 C67 C69 110.6(3) . . ?
C66 C67 C70 107.8(3) . . ?
C68 C67 C66 108.0(3) . . ?
C68 C67 C69 110.4(4) . . ?
C68 C67 C70 109.6(4) . . ?
C70 C67 C69 110.4(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.2(3) . . ?
O29 C71 C72 117.8(3) . . ?
O30 C71 C72 116.9(3) . . ?
C71 C72 C73 106.4(3) . . ?
C71 C72 C75 109.2(3) . . ?
C73 C72 C75 110.5(4) . . ?
C74 C72 C71 111.6(3) . . ?
C74 C72 C73 110.1(3) . . ?
C74 C72 C75 109.1(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 117.0(3) . . ?
O32 C76 O31 126.1(3) . . ?
O32 C76 C77 116.9(3) . . ?
C76 C77 C80 105.2(3) . . ?
C78 C77 C76 111.6(3) . . ?
C78 C77 C80 109.6(2) . . ?
C82 C77 C76 110.3(3) . . ?
C82 C77 C78 110.1(2) . . ?
C82 C77 C80 109.9(2) . . ?
C79 C77 C76 113.3(6) . . ?
C79 C77 C81 110.1(3) . . ?
C79 C77 C83 110.0(3) . . ?
C81 C77 C76 111.7(6) . . ?
C81 C77 C83 109.8(3) . . ?
C83 C77 C76 101.7(6) . . ?
O33 C84 O34 126.3(3) . . ?
O33 C84 C85 118.2(3) . . ?
O34 C84 C85 115.5(3) . . ?
C84 C85 C86 105.8(4) . . ?
C84 C85 C90 109.4(4) . . ?
C84 C85 C89 101.6(6) . . ?
C88 C85 C84 113.0(4) . . ?
C88 C85 C86 109.3(2) . . ?
C88 C85 C90 110.3(2) . . ?
C90 C85 C86 108.9(2) . . ?
C87 C85 C84 108.9(6) . . ?
C87 C85 C89 109.5(3) . . ?
C87 C85 C91 109.8(3) . . ?
C91 C85 C84 117.1(6) . . ?
C91 C85 C89 109.5(3) . . ?
O35 C92 O36 125.5(3) . . ?
O35 C92 C93 117.4(3) . . ?
O36 C92 C93 117.1(3) . . ?
C92 C93 C94 104.8(3) . . ?
C92 C93 C95 111.9(3) . . ?
C92 C93 C96 110.6(3) . . ?
C94 C93 C95 110.4(3) . . ?
C96 C93 C94 109.4(3) . . ?
C96 C93 C95 109.7(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 C98 117.8(3) . . ?
O38 C97 O37 124.5(3) . . ?
O38 C97 C98 117.5(3) . . ?
C97 C98 C99 104.2(3) . . ?
C97 C98 C101 111.4(3) . . ?
C100 C98 C97 111.0(3) . . ?
C100 C98 C99 110.3(3) . . ?
C100 C98 C101 110.7(3) . . ?
C101 C98 C99 109.0(3) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 115.2(15) . . ?
O6 S4 O74 121.2(18) . . ?
O2 S1A O1 117.9(12) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT601_lrepw226            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        236 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw106_3_240_00
_database_code_depnum_ccdc_archive 'CCDC 1920764'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.45(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.08 S0.54'
_chemical_formula_weight         2220.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8538(12)
_cell_length_b                   16.6225(3)
_cell_length_c                   44.8355(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.414(4)
_cell_angle_gamma                90
_cell_volume                     24182.6(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21658
_cell_measurement_temperature    240.0
_cell_measurement_theta_max      26.3650
_cell_measurement_theta_min      3.4300
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9290
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            73383
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_temperature      240.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   1.00   12.21    --   17.70  36.00  87.00   25
  2  ω    -29.00 106.00   1.00   12.21    --   17.70  29.00   0.00  135
  3  ω    -68.00 -24.00   1.00   12.21    --   17.70  14.00-120.00   44
  4  ω    -12.00  49.00   1.00   12.21    --   17.70  14.00-120.00   61
  5  ω     64.00 107.00   1.00   12.21    --   17.70  14.00-120.00   43
  6  ω    -70.00 -44.00   1.00   12.21    --   17.70  29.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18405
_reflns_number_total             24460
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24460
_refine_ls_number_restraints     1019
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+27.7008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 O74-O6
 2.4 with sigma of 0.02
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C32 \\sim C31 \\sim C30 \\sim C29 \\sim C34 \\sim C33: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57469(2) 0.51727(2) 0.66348(2) 0.03360(10) Uani 1 1 d . . . . .
Cr2 Cr 0.49814(2) 0.38637(2) 0.65888(2) 0.04121(11) Uani 1 1 d . . . . .
Cr3 Cr 0.48159(2) 0.19037(3) 0.63818(2) 0.04264(11) Uani 1 1 d . . . . .
Cr4 Cr 0.53008(2) 0.05203(2) 0.60893(2) 0.04108(11) Uani 1 1 d . . . . .
Cr5 Cr 0.61263(2) 0.04829(2) 0.58558(2) 0.03728(11) Uani 1 1 d . . . . .
Cr6 Cr 0.68799(2) 0.18112(2) 0.59034(2) 0.03912(11) Uani 1 1 d . . . . .
Cr7 Cr 0.69772(2) 0.38090(2) 0.60357(2) 0.03645(10) Uani 1 1 d . . . . .
Cr8 Cr 0.65895(2) 0.51361(2) 0.64199(2) 0.03476(10) Uani 1 1 d . . . . .
F1 F 0.53993(4) 0.42703(8) 0.64492(3) 0.0375(3) Uani 1 1 d . . . . .
F2 F 0.51690(4) 0.27990(8) 0.65574(3) 0.0388(3) Uani 1 1 d . . . . .
F3 F 0.51456(4) 0.16054(8) 0.61394(3) 0.0378(3) Uani 1 1 d . . . . .
F4 F 0.58461(4) 0.08468(8) 0.61300(3) 0.0390(3) Uani 1 1 d . . . . .
F5 F 0.63229(4) 0.15529(8) 0.58427(3) 0.0369(3) Uani 1 1 d . . . . .
F6 F 0.68431(4) 0.27522(8) 0.61360(3) 0.0391(3) Uani 1 1 d . . . . .
F7 F 0.65375(4) 0.42259(8) 0.61463(3) 0.0361(3) Uani 1 1 d . . . . .
F8 F 0.62088(4) 0.46395(8) 0.65846(3) 0.0359(3) Uani 1 1 d . . . . .
O7 O 0.52957(6) 0.57864(11) 0.66805(5) 0.0492(5) Uani 1 1 d . . . . .
O8 O 0.47747(7) 0.49447(12) 0.66155(7) 0.0666(7) Uani 1 1 d . . . . .
O9 O 0.58916(6) 0.46942(12) 0.70620(4) 0.0468(5) Uani 1 1 d . . . . .
O10 O 0.53600(7) 0.39042(12) 0.70360(5) 0.0522(5) Uani 1 1 d . . . . .
O11 O 0.45576(7) 0.34682(13) 0.67421(6) 0.0637(6) Uani 1 1 d . . . . .
O12 O 0.44761(8) 0.21755(14) 0.66314(7) 0.0727(7) Uani 1 1 d . . . . .
O13 O 0.45879(6) 0.38295(12) 0.61448(6) 0.0625(6) Uani 1 1 d . . . . .
O14 O 0.44569(6) 0.25451(13) 0.60229(5) 0.0600(6) Uani 1 1 d . . . . .
O15 O 0.44339(7) 0.10092(14) 0.62151(7) 0.0772(8) Uani 1 1 d . . . . .
O16 O 0.47548(8) 0.01111(13) 0.60337(7) 0.0678(7) Uani 1 1 d . . . . .
O17 O 0.51538(8) 0.12356(13) 0.67399(5) 0.0624(6) Uani 1 1 d . . . . .
O18 O 0.54888(8) 0.03558(14) 0.65525(5) 0.0619(6) Uani 1 1 d . . . . .
O19 O 0.54407(8) -0.06014(12) 0.60553(6) 0.0670(7) Uani 1 1 d . . . . .
O20 O 0.59514(7) -0.06265(11) 0.58716(5) 0.0540(5) Uani 1 1 d . . . . .
O21 O 0.51046(6) 0.07246(13) 0.56298(5) 0.0526(5) Uani 1 1 d . . . . .
O22 O 0.56450(6) 0.07632(12) 0.54785(4) 0.0480(5) Uani 1 1 d . . . . .
O23 O 0.63952(7) 0.00832(12) 0.55689(5) 0.0554(5) Uani 1 1 d . . . . .
O24 O 0.69472(7) 0.08615(12) 0.56698(6) 0.0574(5) Uani 1 1 d . . . . .
O25 O 0.66178(6) 0.02246(11) 0.62325(5) 0.0507(5) Uani 1 1 d . . . . .
O26 O 0.70838(6) 0.11955(12) 0.63020(5) 0.0533(5) Uani 1 1 d . . . . .
O27 O 0.74512(6) 0.20741(12) 0.59691(6) 0.0563(5) Uani 1 1 d . . . . .
O28 O 0.74421(6) 0.34149(12) 0.59316(5) 0.0499(5) Uani 1 1 d . . . . .
O29 O 0.66837(6) 0.23892(11) 0.54920(4) 0.0477(5) Uani 1 1 d . . . . .
O30 O 0.66065(6) 0.36845(11) 0.55899(5) 0.0487(5) Uani 1 1 d . . . . .
O31 O 0.71124(7) 0.48806(12) 0.59213(5) 0.0549(5) Uani 1 1 d . . . . .
O32 O 0.69608(6) 0.57061(12) 0.62541(5) 0.0533(5) Uani 1 1 d . . . . .
O33 O 0.73608(6) 0.39271(12) 0.64784(5) 0.0500(5) Uani 1 1 d . . . . .
O34 O 0.70525(6) 0.46196(13) 0.67555(5) 0.0538(5) Uani 1 1 d . . . . .
O35 O 0.66594(6) 0.60422(11) 0.67125(5) 0.0471(5) Uani 1 1 d . . . . .
O36 O 0.61010(6) 0.60789(11) 0.68443(5) 0.0440(4) Uani 1 1 d . . . . .
O37 O 0.61305(6) 0.55873(10) 0.60606(4) 0.0414(4) Uani 1 1 d . . . . .
O38 O 0.55749(5) 0.55776(10) 0.61938(4) 0.0408(4) Uani 1 1 d . . . . .
C1 C 0.49335(9) 0.56325(17) 0.66518(7) 0.0463(7) Uani 1 1 d . . . . .
C2 C 0.46553(11) 0.6340(2) 0.66508(11) 0.0736(10) Uani 1 1 d D U . . .
C3 C 0.4254(6) 0.5970(14) 0.6674(6) 0.084(3) Uani 0.368(8) 1 d D U P A 1
H3A H 0.4327 0.5607 0.6856 0.126 Uiso 0.368(8) 1 calc R . P A 1
H3B H 0.4081 0.6398 0.6702 0.126 Uiso 0.368(8) 1 calc R . P A 1
H3C H 0.4106 0.5675 0.6479 0.126 Uiso 0.368(8) 1 calc R . P A 1
C4 C 0.4568(5) 0.6888(7) 0.6384(4) 0.0908(19) Uani 0.368(8) 1 d D U P A 1
H4A H 0.4390 0.7316 0.6404 0.136 Uiso 0.368(8) 1 calc R . P A 1
H4B H 0.4824 0.7117 0.6384 0.136 Uiso 0.368(8) 1 calc R . P A 1
H4C H 0.4433 0.6600 0.6185 0.136 Uiso 0.368(8) 1 calc R . P A 1
C5 C 0.4894(4) 0.6742(8) 0.6997(3) 0.094(2) Uani 0.368(8) 1 d D U P A 1
H5A H 0.4940 0.6338 0.7163 0.141 Uiso 0.368(8) 1 calc R . P A 1
H5B H 0.5156 0.6955 0.7005 0.141 Uiso 0.368(8) 1 calc R . P A 1
H5C H 0.4728 0.7174 0.7032 0.141 Uiso 0.368(8) 1 calc R . P A 1
C6 C 0.57075(9) 0.42159(17) 0.71799(7) 0.0453(7) Uani 1 1 d . . . . .
C7 C 0.59264(14) 0.3995(3) 0.75327(8) 0.0790(11) Uani 1 1 d D U . . .
C8 C 0.5664(2) 0.3466(5) 0.76583(14) 0.106(2) Uani 0.797(6) 1 d D U P B 1
H8A H 0.5407 0.3740 0.7630 0.159 Uiso 0.797(6) 1 calc R . P B 1
H8B H 0.5606 0.2963 0.7541 0.159 Uiso 0.797(6) 1 calc R . P B 1
H8C H 0.5811 0.3359 0.7884 0.159 Uiso 0.797(6) 1 calc R . P B 1
C9 C 0.6027(3) 0.4766(4) 0.77260(13) 0.124(3) Uani 0.797(6) 1 d D U P B 1
H9A H 0.6195 0.5109 0.7648 0.186 Uiso 0.797(6) 1 calc R . P B 1
H9B H 0.5774 0.5044 0.7705 0.186 Uiso 0.797(6) 1 calc R . P B 1
H9C H 0.6177 0.4640 0.7950 0.186 Uiso 0.797(6) 1 calc R . P B 1
C10 C 0.6338(2) 0.3616(6) 0.75663(16) 0.126(2) Uani 0.797(6) 1 d D U P B 1
H10A H 0.6491 0.3981 0.7482 0.188 Uiso 0.797(6) 1 calc R . P B 1
H10B H 0.6495 0.3510 0.7791 0.188 Uiso 0.797(6) 1 calc R . P B 1
H10C H 0.6290 0.3114 0.7447 0.188 Uiso 0.797(6) 1 calc R . P B 1
C11 C 0.44030(9) 0.27991(19) 0.67519(7) 0.0493(7) Uani 1 1 d D . . . .
C12 C 0.41093(10) 0.2744(2) 0.69308(9) 0.0785(11) Uani 1 1 d D U . . .
C19 C 0.43928(8) 0.32786(19) 0.59644(7) 0.0483(7) Uani 1 1 d D . . . .
C20 C 0.40419(9) 0.3512(2) 0.56577(7) 0.0756(11) Uani 1 1 d D U . . .
C27 C 0.44584(10) 0.03485(18) 0.60946(8) 0.0514(7) Uani 1 1 d D . . . .
C28 C 0.40959(10) -0.02225(18) 0.60292(8) 0.0817(12) Uani 1 1 d D U . . .
C35 C 0.53993(10) 0.06671(18) 0.67729(7) 0.0505(7) Uani 1 1 d D . . . .
C36 C 0.55913(12) 0.0310(3) 0.71049(7) 0.1006(13) Uani 1 1 d D U . . .
C43 C 0.57169(10) -0.09523(14) 0.59903(7) 0.0486(7) Uani 1 1 d D . . . .
C44 C 0.57728(9) -0.18491(13) 0.60623(7) 0.0675(9) Uani 1 1 d D U . . .
C51 C 0.52786(9) 0.09103(16) 0.54402(6) 0.0427(6) Uani 1 1 d . . . . .
C52 C 0.50291(12) 0.1395(2) 0.51450(8) 0.0741(11) Uani 1 1 d . . . . .
C53 C 0.51722(18) 0.1210(3) 0.48669(9) 0.1163(19) Uani 1 1 d . . . . .
H53A H 0.5080 0.0676 0.4784 0.174 Uiso 1 1 calc GR . . . .
H53B H 0.5471 0.1233 0.4943 0.174 Uiso 1 1 calc DGR . . . .
H53C H 0.5056 0.1603 0.4698 0.174 Uiso 1 1 calc GR . . . .
C54 C 0.5123(2) 0.2267(2) 0.52536(13) 0.131(2) Uani 1 1 d . . . . .
H54A H 0.5060 0.2355 0.5445 0.196 Uiso 1 1 calc GR . . . .
H54B H 0.4957 0.2624 0.5085 0.196 Uiso 1 1 calc GR . . . .
H54C H 0.5413 0.2377 0.5301 0.196 Uiso 1 1 calc GR . . . .
C55 C 0.45690(14) 0.1212(4) 0.50455(13) 0.126(2) Uani 1 1 d . . . . .
H55A H 0.4522 0.0642 0.5001 0.189 Uiso 1 1 calc GR . . . .
H55B H 0.4416 0.1518 0.4855 0.189 Uiso 1 1 calc GR . . . .
H55C H 0.4477 0.1360 0.5218 0.189 Uiso 1 1 calc GR . . . .
C56 C 0.67278(10) 0.02681(18) 0.55421(7) 0.0493(7) Uani 1 1 d . . . . .
C57 C 0.68883(13) -0.0288(2) 0.53414(11) 0.0810(11) Uani 1 1 d . U . . .
C58 C 0.7310(2) -0.0573(4) 0.55527(17) 0.165(3) Uani 1 1 d . U . . .
H58A H 0.7477 -0.0115 0.5658 0.247 Uiso 1 1 calc GR . . . .
H58B H 0.7439 -0.0850 0.5424 0.247 Uiso 1 1 calc GR . . . .
H58C H 0.7285 -0.0939 0.5713 0.247 Uiso 1 1 calc GR . . . .
C59 C 0.6970(2) 0.0230(4) 0.50921(15) 0.142(2) Uani 1 1 d . U . . .
H59A H 0.7033 -0.0113 0.4941 0.212 Uiso 1 1 calc GR . . . .
H59B H 0.7202 0.0583 0.5197 0.212 Uiso 1 1 calc GR . . . .
H59C H 0.6728 0.0550 0.4979 0.212 Uiso 1 1 calc GR . . . .
C60 C 0.6598(2) -0.0939(4) 0.51897(17) 0.151(2) Uani 1 1 d . U . . .
H60A H 0.6548 -0.1256 0.5353 0.227 Uiso 1 1 calc GR . . . .
H60B H 0.6715 -0.1281 0.5069 0.227 Uiso 1 1 calc GR . . . .
H60C H 0.6341 -0.0712 0.5046 0.227 Uiso 1 1 calc GR . . . .
C61 C 0.69553(9) 0.05546(17) 0.63828(7) 0.0470(7) Uani 1 1 d . . . . .
C62 C 0.72401(12) 0.0124(2) 0.66820(9) 0.0773(10) Uani 1 1 d D U . . .
C63 C 0.7352(3) -0.0691(5) 0.65612(17) 0.105(2) Uani 0.674(9) 1 d D U P C 1
H63A H 0.7101 -0.0979 0.6441 0.157 Uiso 0.674(9) 1 calc R . P C 1
H63B H 0.7507 -0.0587 0.6425 0.157 Uiso 0.674(9) 1 calc R . P C 1
H63C H 0.7517 -0.1013 0.6743 0.157 Uiso 0.674(9) 1 calc R . P C 1
C64 C 0.6975(3) -0.0102(5) 0.6882(2) 0.092(2) Uani 0.674(9) 1 d D U P C 1
H64A H 0.6737 -0.0409 0.6750 0.138 Uiso 0.674(9) 1 calc R . P C 1
H64B H 0.7138 -0.0422 0.7065 0.138 Uiso 0.674(9) 1 calc R . P C 1
H64C H 0.6883 0.0385 0.6955 0.138 Uiso 0.674(9) 1 calc R . P C 1
C65 C 0.7608(2) 0.0593(6) 0.6867(2) 0.107(2) Uani 0.674(9) 1 d D U P C 1
H65A H 0.7775 0.0286 0.7053 0.160 Uiso 0.674(9) 1 calc R . P C 1
H65B H 0.7767 0.0707 0.6734 0.160 Uiso 0.674(9) 1 calc R . P C 1
H65C H 0.7524 0.1094 0.6936 0.160 Uiso 0.674(9) 1 calc R . P C 1
C66 C 0.76108(9) 0.27381(19) 0.59504(7) 0.0484(7) Uani 1 1 d . . . . .
C67 C 0.80481(11) 0.2707(2) 0.59534(11) 0.0730(11) Uani 1 1 d . . . . .
C68 C 0.83220(12) 0.2328(3) 0.62707(13) 0.1074(17) Uani 1 1 d . . . . .
H68A H 0.8312 0.2654 0.6447 0.161 Uiso 1 1 calc GR . . . .
H68B H 0.8604 0.2300 0.6279 0.161 Uiso 1 1 calc GR . . . .
H68C H 0.8224 0.1790 0.6287 0.161 Uiso 1 1 calc GR . . . .
C69 C 0.82033(14) 0.3554(3) 0.59190(16) 0.1133(19) Uani 1 1 d . . . . .
H69A H 0.8025 0.3790 0.5719 0.170 Uiso 1 1 calc GR . . . .
H69B H 0.8482 0.3520 0.5921 0.170 Uiso 1 1 calc GR . . . .
H69C H 0.8202 0.3887 0.6096 0.170 Uiso 1 1 calc GR . . . .
C70 C 0.80442(17) 0.2163(4) 0.56764(15) 0.126(2) Uani 1 1 d . . . . .
H70A H 0.7858 0.2383 0.5476 0.188 Uiso 1 1 calc GR . . . .
H70B H 0.7953 0.1628 0.5707 0.188 Uiso 1 1 calc GR . . . .
H70C H 0.8320 0.2132 0.5672 0.188 Uiso 1 1 calc GR . . . .
C71 C 0.65657(9) 0.30944(18) 0.54041(7) 0.0435(6) Uani 1 1 d . . . . .
C72 C 0.63778(12) 0.3265(2) 0.50465(7) 0.0660(9) Uani 1 1 d . U . . .
C73 C 0.6704(2) 0.3740(4) 0.49694(12) 0.1255(19) Uani 1 1 d . U . . .
H73A H 0.6767 0.4230 0.5095 0.188 Uiso 1 1 calc GR . . . .
H73B H 0.6601 0.3873 0.4743 0.188 Uiso 1 1 calc GR . . . .
H73C H 0.6952 0.3417 0.5021 0.188 Uiso 1 1 calc GR . . . .
C74 C 0.62788(17) 0.2491(3) 0.48533(10) 0.1064(16) Uani 1 1 d . U . . .
H74A H 0.6523 0.2156 0.4914 0.160 Uiso 1 1 calc GR . . . .
H74B H 0.6188 0.2617 0.4627 0.160 Uiso 1 1 calc GR . . . .
H74C H 0.6061 0.2205 0.4896 0.160 Uiso 1 1 calc GR . . . .
C75 C 0.60018(19) 0.3785(4) 0.49753(11) 0.136(2) Uani 1 1 d . U . . .
H75A H 0.5808 0.3524 0.5054 0.204 Uiso 1 1 calc GR . . . .
H75B H 0.5873 0.3864 0.4746 0.204 Uiso 1 1 calc GR . . . .
H75C H 0.6081 0.4301 0.5080 0.204 Uiso 1 1 calc GR . . . .
C76 C 0.71039(9) 0.55581(17) 0.60420(8) 0.0496(7) Uani 1 1 d D . . . .
C77 C 0.72796(13) 0.62608(18) 0.59141(11) 0.0887(13) Uani 1 1 d D U . . .
C84 C 0.73352(9) 0.4182(2) 0.67325(7) 0.0579(8) Uani 1 1 d D . . . .
C85 C 0.76841(14) 0.3970(3) 0.70421(10) 0.154(2) Uani 1 1 d D U . . .
C92 C 0.64629(8) 0.62809(14) 0.68808(6) 0.0371(6) Uani 1 1 d . . . . .
C93 C 0.66908(9) 0.68290(17) 0.71630(7) 0.0473(7) Uani 1 1 d . . . . .
C94 C 0.69226(15) 0.6263(3) 0.74347(9) 0.0965(16) Uani 1 1 d . . . . .
H94A H 0.7074 0.6573 0.7624 0.145 Uiso 1 1 calc GR . . . .
H94B H 0.7114 0.5940 0.7373 0.145 Uiso 1 1 calc GR . . . .
H94C H 0.6728 0.5912 0.7480 0.145 Uiso 1 1 calc GR . . . .
C95 C 0.63922(13) 0.7352(3) 0.72545(10) 0.0883(13) Uani 1 1 d . . . . .
H95A H 0.6249 0.7712 0.7079 0.132 Uiso 1 1 calc GR . . . .
H95B H 0.6544 0.7664 0.7444 0.132 Uiso 1 1 calc GR . . . .
H95C H 0.6194 0.7012 0.7299 0.132 Uiso 1 1 calc GR . . . .
C96 C 0.69954(12) 0.7360(2) 0.70820(9) 0.0732(11) Uani 1 1 d . . . . .
H96A H 0.7191 0.7024 0.7031 0.110 Uiso 1 1 calc GR . . . .
H96B H 0.7142 0.7698 0.7264 0.110 Uiso 1 1 calc GR . . . .
H96C H 0.6847 0.7695 0.6899 0.110 Uiso 1 1 calc GR . . . .
C97 C 0.57480(8) 0.55371(14) 0.59922(6) 0.0376(6) Uani 1 1 d . . . . .
C98 C 0.54798(10) 0.53726(18) 0.56429(7) 0.0560(8) Uani 1 1 d . . . . .
C99 C 0.54543(14) 0.4449(2) 0.56235(9) 0.0816(13) Uani 1 1 d . . . . .
H99A H 0.5728 0.4228 0.5673 0.122 Uiso 1 1 calc GR . . . .
H99B H 0.5279 0.4288 0.5409 0.122 Uiso 1 1 calc GR . . . .
H99C H 0.5339 0.4248 0.5776 0.122 Uiso 1 1 calc GR . . . .
C100 C 0.50520(13) 0.5735(3) 0.55574(10) 0.1022(17) Uani 1 1 d . . . . .
H10D H 0.4928 0.5535 0.5704 0.153 Uiso 1 1 calc GR . . . .
H10E H 0.4882 0.5584 0.5340 0.153 Uiso 1 1 calc GR . . . .
H10F H 0.5073 0.6316 0.5573 0.153 Uiso 1 1 calc GR . . . .
C101 C 0.56800(17) 0.5682(3) 0.54135(9) 0.1022(17) Uani 1 1 d . . . . .
H10G H 0.5684 0.6265 0.5417 0.153 Uiso 1 1 calc GR . . . .
H10H H 0.5523 0.5496 0.5198 0.153 Uiso 1 1 calc GR . . . .
H10I H 0.5960 0.5480 0.5480 0.153 Uiso 1 1 calc GR . . . .
C13 C 0.3785(2) 0.2101(4) 0.6792(2) 0.131(4) Uani 0.701(8) 1 d D U P D 1
H13A H 0.3603 0.2083 0.6912 0.197 Uiso 0.701(8) 1 calc R . P D 1
H13B H 0.3626 0.2226 0.6569 0.197 Uiso 0.701(8) 1 calc R . P D 1
H13C H 0.3918 0.1583 0.6805 0.197 Uiso 0.701(8) 1 calc R . P D 1
C15 C 0.3904(2) 0.3544(3) 0.6938(2) 0.114(3) Uani 0.701(8) 1 d D U P D 1
H15A H 0.4113 0.3953 0.7027 0.170 Uiso 0.701(8) 1 calc R . P D 1
H15B H 0.3730 0.3695 0.6721 0.170 Uiso 0.701(8) 1 calc R . P D 1
H15C H 0.3737 0.3497 0.7069 0.170 Uiso 0.701(8) 1 calc R . P D 1
C17 C 0.4383(2) 0.2515(6) 0.72698(13) 0.155(4) Uani 0.701(8) 1 d D U P D 1
H17A H 0.4590 0.2928 0.7358 0.232 Uiso 0.701(8) 1 calc R . P D 1
H17B H 0.4216 0.2466 0.7401 0.232 Uiso 0.701(8) 1 calc R . P D 1
H17C H 0.4517 0.2005 0.7267 0.232 Uiso 0.701(8) 1 calc R . P D 1
C21 C 0.3744(3) 0.2814(5) 0.5537(2) 0.165(5) Uani 0.713(7) 1 d D U P E 1
H21A H 0.3628 0.2676 0.5696 0.247 Uiso 0.713(7) 1 calc R . P E 1
H21B H 0.3525 0.2968 0.5339 0.247 Uiso 0.713(7) 1 calc R . P E 1
H21C H 0.3890 0.2353 0.5497 0.247 Uiso 0.713(7) 1 calc R . P E 1
C23 C 0.4232(2) 0.3749(6) 0.54150(14) 0.136(4) Uani 0.713(7) 1 d D U P E 1
H23A H 0.4420 0.4195 0.5498 0.204 Uiso 0.713(7) 1 calc R . P E 1
H23B H 0.4381 0.3295 0.5375 0.204 Uiso 0.713(7) 1 calc R . P E 1
H23C H 0.4016 0.3910 0.5217 0.204 Uiso 0.713(7) 1 calc R . P E 1
C25 C 0.3804(3) 0.4207(6) 0.57265(18) 0.150(4) Uani 0.713(7) 1 d D U P E 1
H25A H 0.3686 0.4039 0.5882 0.225 Uiso 0.713(7) 1 calc R . P E 1
H25B H 0.3988 0.4657 0.5812 0.225 Uiso 0.713(7) 1 calc R . P E 1
H25C H 0.3584 0.4368 0.5530 0.225 Uiso 0.713(7) 1 calc R . P E 1
C29 C 0.41096(18) -0.0883(3) 0.57991(15) 0.130(3) Uani 0.837(6) 1 d D U P F 1
H29A H 0.4366 -0.1179 0.5890 0.194 Uiso 0.837(6) 1 calc R . P F 1
H29B H 0.3879 -0.1247 0.5763 0.194 Uiso 0.837(6) 1 calc R . P F 1
H29C H 0.4092 -0.0646 0.5597 0.194 Uiso 0.837(6) 1 calc R . P F 1
C31 C 0.36967(14) 0.0251(4) 0.58920(17) 0.133(3) Uani 0.837(6) 1 d D U P F 1
H31A H 0.3671 0.0471 0.5685 0.199 Uiso 0.837(6) 1 calc R . P F 1
H31B H 0.3465 -0.0102 0.5867 0.199 Uiso 0.837(6) 1 calc R . P F 1
H31C H 0.3699 0.0686 0.6037 0.199 Uiso 0.837(6) 1 calc R . P F 1
C33 C 0.4145(2) -0.0575(4) 0.63538(13) 0.154(3) Uani 0.837(6) 1 d D U P F 1
H33A H 0.4401 -0.0874 0.6437 0.231 Uiso 0.837(6) 1 calc R . P F 1
H33B H 0.4149 -0.0143 0.6501 0.231 Uiso 0.837(6) 1 calc R . P F 1
H33C H 0.3915 -0.0932 0.6331 0.231 Uiso 0.837(6) 1 calc R . P F 1
C38 C 0.52562(19) 0.0006(5) 0.72152(18) 0.119(2) Uani 0.641(6) 1 d D U P G 1
H38A H 0.5060 0.0435 0.7198 0.179 Uiso 0.641(6) 1 calc R . P G 1
H38B H 0.5116 -0.0443 0.7082 0.179 Uiso 0.641(6) 1 calc R . P G 1
H38C H 0.5378 -0.0168 0.7436 0.179 Uiso 0.641(6) 1 calc R . P G 1
C40 C 0.5816(2) 0.0984(4) 0.73284(17) 0.125(2) Uani 0.641(6) 1 d D U P G 1
H40A H 0.5626 0.1421 0.7315 0.188 Uiso 0.641(6) 1 calc R . P G 1
H40B H 0.5928 0.0784 0.7547 0.188 Uiso 0.641(6) 1 calc R . P G 1
H40C H 0.6039 0.1179 0.7267 0.188 Uiso 0.641(6) 1 calc R . P G 1
C42 C 0.5896(2) -0.0357(4) 0.71321(17) 0.116(2) Uani 0.641(6) 1 d D U P G 1
H42A H 0.6111 -0.0163 0.7061 0.174 Uiso 0.641(6) 1 calc R . P G 1
H42B H 0.6018 -0.0532 0.7353 0.174 Uiso 0.641(6) 1 calc R . P G 1
H42C H 0.5755 -0.0807 0.6999 0.174 Uiso 0.641(6) 1 calc R . P G 1
C45 C 0.6134(3) -0.2239(7) 0.6004(4) 0.078(3) Uani 0.265(9) 1 d D U P H 1
H45A H 0.6384 -0.1939 0.6117 0.117 Uiso 0.265(9) 1 calc R . P H 1
H45B H 0.6166 -0.2789 0.6082 0.117 Uiso 0.265(9) 1 calc R . P H 1
H45C H 0.6083 -0.2237 0.5777 0.117 Uiso 0.265(9) 1 calc R . P H 1
C47 C 0.5378(2) -0.2313(6) 0.5886(3) 0.070(3) Uani 0.265(9) 1 d D U P H 1
H47A H 0.5150 -0.2061 0.5925 0.104 Uiso 0.265(9) 1 calc R . P H 1
H47B H 0.5325 -0.2312 0.5658 0.104 Uiso 0.265(9) 1 calc DR . P H 1
H47C H 0.5408 -0.2864 0.5963 0.104 Uiso 0.265(9) 1 calc R . P H 1
C49 C 0.5853(5) -0.1844(7) 0.64200(12) 0.074(3) Uani 0.265(9) 1 d D U P H 1
H49A H 0.5621 -0.1596 0.6456 0.111 Uiso 0.265(9) 1 calc R . P H 1
H49B H 0.5885 -0.2393 0.6499 0.111 Uiso 0.265(9) 1 calc R . P H 1
H49C H 0.6102 -0.1542 0.6532 0.111 Uiso 0.265(9) 1 calc R . P H 1
C78 C 0.7395(3) 0.6955(3) 0.61531(17) 0.128(2) Uani 0.681(5) 1 d D U P I 1
H78A H 0.7155 0.7116 0.6199 0.191 Uiso 0.681(5) 1 calc R . P I 1
H78B H 0.7611 0.6784 0.6350 0.191 Uiso 0.681(5) 1 calc R . P I 1
H78C H 0.7491 0.7406 0.6063 0.191 Uiso 0.681(5) 1 calc R . P I 1
C80 C 0.6931(2) 0.6519(4) 0.56075(17) 0.137(2) Uani 0.681(5) 1 d D U P I 1
H80A H 0.6695 0.6685 0.5658 0.205 Uiso 0.681(5) 1 calc R . P I 1
H80B H 0.7023 0.6964 0.5511 0.205 Uiso 0.681(5) 1 calc R . P I 1
H80C H 0.6854 0.6070 0.5459 0.205 Uiso 0.681(5) 1 calc R . P I 1
C82 C 0.7653(2) 0.5998(4) 0.5838(2) 0.127(2) Uani 0.681(5) 1 d D U P I 1
H82A H 0.7759 0.6454 0.5757 0.190 Uiso 0.681(5) 1 calc R . P I 1
H82B H 0.7864 0.5796 0.6031 0.190 Uiso 0.681(5) 1 calc R . P I 1
H82C H 0.7572 0.5577 0.5677 0.190 Uiso 0.681(5) 1 calc R . P I 1
C86 C 0.7879(2) 0.4747(4) 0.7206(2) 0.160(3) Uani 0.645(5) 1 d D U P J 1
H86A H 0.7669 0.5088 0.7234 0.240 Uiso 0.645(5) 1 calc R . P J 1
H86B H 0.8088 0.4626 0.7413 0.240 Uiso 0.645(5) 1 calc R . P J 1
H86C H 0.8005 0.5025 0.7075 0.240 Uiso 0.645(5) 1 calc R . P J 1
C88 C 0.8012(2) 0.3438(6) 0.69980(18) 0.156(3) Uani 0.645(5) 1 d D U P J 1
H88A H 0.8224 0.3328 0.7205 0.234 Uiso 0.645(5) 1 calc R . P J 1
H88B H 0.7889 0.2936 0.6898 0.234 Uiso 0.645(5) 1 calc R . P J 1
H88C H 0.8134 0.3710 0.6862 0.234 Uiso 0.645(5) 1 calc R . P J 1
C90 C 0.7488(2) 0.3545(6) 0.7250(2) 0.164(3) Uani 0.645(5) 1 d D U P J 1
H90A H 0.7278 0.3888 0.7277 0.246 Uiso 0.645(5) 1 calc R . P J 1
H90B H 0.7363 0.3046 0.7147 0.246 Uiso 0.645(5) 1 calc R . P J 1
H90C H 0.7697 0.3428 0.7458 0.246 Uiso 0.645(5) 1 calc R . P J 1
C14 C 0.3707(3) 0.3009(11) 0.6675(3) 0.139(7) Uani 0.299(8) 1 d D U P D 2
H14A H 0.3645 0.2662 0.6489 0.208 Uiso 0.299(8) 1 calc R . P D 2
H14B H 0.3487 0.2973 0.6758 0.208 Uiso 0.299(8) 1 calc R . P D 2
H14C H 0.3733 0.3560 0.6614 0.208 Uiso 0.299(8) 1 calc R . P D 2
C16 C 0.4209(6) 0.3283(8) 0.7222(3) 0.125(7) Uani 0.299(8) 1 d D U P D 2
H16A H 0.4005 0.3204 0.7319 0.188 Uiso 0.299(8) 1 calc R . P D 2
H16B H 0.4480 0.3149 0.7375 0.188 Uiso 0.299(8) 1 calc R . P D 2
H16C H 0.4206 0.3840 0.7157 0.188 Uiso 0.299(8) 1 calc R . P D 2
C18 C 0.4071(5) 0.1879(4) 0.7024(4) 0.103(5) Uani 0.299(8) 1 d D U P D 2
H18A H 0.4007 0.1537 0.6837 0.155 Uiso 0.299(8) 1 calc R . P D 2
H18B H 0.4329 0.1708 0.7186 0.155 Uiso 0.299(8) 1 calc R . P D 2
H18C H 0.3852 0.1839 0.7109 0.155 Uiso 0.299(8) 1 calc R . P D 2
C22 C 0.4000(6) 0.2901(8) 0.5396(2) 0.102(4) Uani 0.287(7) 1 d D U P E 2
H22A H 0.3973 0.2366 0.5473 0.152 Uiso 0.287(7) 1 calc R . P E 2
H22B H 0.3758 0.3025 0.5209 0.152 Uiso 0.287(7) 1 calc R . P E 2
H22C H 0.4243 0.2921 0.5339 0.152 Uiso 0.287(7) 1 calc R . P E 2
C24 C 0.4086(5) 0.4360(5) 0.5549(4) 0.109(5) Uani 0.287(7) 1 d D U P E 2
H24A H 0.4329 0.4390 0.5492 0.164 Uiso 0.287(7) 1 calc R . P E 2
H24B H 0.3844 0.4498 0.5365 0.164 Uiso 0.287(7) 1 calc R . P E 2
H24C H 0.4115 0.4735 0.5722 0.164 Uiso 0.287(7) 1 calc R . P E 2
C26 C 0.3666(3) 0.3435(12) 0.5750(4) 0.101(4) Uani 0.287(7) 1 d D U P E 2
H26A H 0.3646 0.2888 0.5819 0.151 Uiso 0.287(7) 1 calc R . P E 2
H26B H 0.3691 0.3802 0.5925 0.151 Uiso 0.287(7) 1 calc R . P E 2
H26C H 0.3420 0.3565 0.5567 0.151 Uiso 0.287(7) 1 calc R . P E 2
C30 C 0.3870(6) -0.0218(15) 0.56683(13) 0.107(6) Uani 0.163(6) 1 d D U P F 2
H30A H 0.3757 0.0313 0.5600 0.161 Uiso 0.163(6) 1 calc R . P F 2
H30B H 0.4060 -0.0358 0.5564 0.161 Uiso 0.163(6) 1 calc R . P F 2
H30C H 0.3647 -0.0608 0.5611 0.161 Uiso 0.163(6) 1 calc R . P F 2
C32 C 0.3810(5) 0.0034(12) 0.6199(5) 0.091(5) Uani 0.163(6) 1 d D U P F 2
H32A H 0.3959 0.0028 0.6429 0.136 Uiso 0.163(6) 1 calc R . P F 2
H32B H 0.3709 0.0574 0.6132 0.136 Uiso 0.163(6) 1 calc R . P F 2
H32C H 0.3579 -0.0335 0.6145 0.136 Uiso 0.163(6) 1 calc R . P F 2
C34 C 0.4275(6) -0.1050(6) 0.6143(6) 0.095(5) Uani 0.163(6) 1 d D U P F 2
H34A H 0.4418 -0.1043 0.6373 0.142 Uiso 0.163(6) 1 calc R . P F 2
H34B H 0.4054 -0.1443 0.6087 0.142 Uiso 0.163(6) 1 calc R . P F 2
H34C H 0.4467 -0.1194 0.6040 0.142 Uiso 0.163(6) 1 calc R . P F 2
C37 C 0.5368(4) -0.0489(5) 0.7055(3) 0.111(3) Uani 0.359(6) 1 d D U P G 2
H37A H 0.5073 -0.0396 0.6977 0.167 Uiso 0.359(6) 1 calc GR . P G 2
H37B H 0.5451 -0.0778 0.7257 0.167 Uiso 0.359(6) 1 calc GR . P G 2
H37C H 0.5436 -0.0805 0.6899 0.167 Uiso 0.359(6) 1 calc GR . P G 2
C39 C 0.5528(4) 0.0743(7) 0.7379(2) 0.122(3) Uani 0.359(6) 1 d D U P G 2
H39A H 0.5237 0.0853 0.7325 0.183 Uiso 0.359(6) 1 calc R . P G 2
H39B H 0.5627 0.0409 0.7570 0.183 Uiso 0.359(6) 1 calc R . P G 2
H39C H 0.5680 0.1246 0.7420 0.183 Uiso 0.359(6) 1 calc R . P G 2
C41 C 0.60457(19) 0.0143(9) 0.7192(3) 0.114(3) Uani 0.359(6) 1 d D U P G 2
H41A H 0.6088 -0.0135 0.7017 0.171 Uiso 0.359(6) 1 calc R . P G 2
H41B H 0.6196 0.0647 0.7233 0.171 Uiso 0.359(6) 1 calc R . P G 2
H41C H 0.6144 -0.0190 0.7383 0.171 Uiso 0.359(6) 1 calc R . P G 2
C46 C 0.5909(2) -0.2269(3) 0.58152(15) 0.086(2) Uani 0.735(9) 1 d D U P H 2
H46A H 0.5693 -0.2224 0.5605 0.129 Uiso 0.735(9) 1 calc R . P H 2
H46B H 0.6158 -0.2017 0.5812 0.129 Uiso 0.735(9) 1 calc R . P H 2
H46C H 0.5962 -0.2832 0.5872 0.129 Uiso 0.735(9) 1 calc R . P H 2
C48 C 0.53735(17) -0.2223(3) 0.6060(2) 0.108(3) Uani 0.735(9) 1 d D U P H 2
H48A H 0.5164 -0.2175 0.5848 0.162 Uiso 0.735(9) 1 calc R . P H 2
H48B H 0.5419 -0.2786 0.6118 0.162 Uiso 0.735(9) 1 calc R . P H 2
H48C H 0.5283 -0.1944 0.6213 0.162 Uiso 0.735(9) 1 calc R . P H 2
C50 C 0.6108(2) -0.1914(4) 0.63925(12) 0.158(4) Uani 0.735(9) 1 d D U P H 2
H50A H 0.6360 -0.1673 0.6389 0.236 Uiso 0.735(9) 1 calc R . P H 2
H50B H 0.6021 -0.1634 0.6547 0.236 Uiso 0.735(9) 1 calc R . P H 2
H50C H 0.6157 -0.2476 0.6452 0.236 Uiso 0.735(9) 1 calc R . P H 2
C79 C 0.7109(5) 0.7075(5) 0.5961(4) 0.129(2) Uani 0.319(5) 1 d D U P I 2
H79A H 0.7232 0.7495 0.5875 0.193 Uiso 0.319(5) 1 calc R . P I 2
H79B H 0.6812 0.7080 0.5850 0.193 Uiso 0.319(5) 1 calc R . P I 2
H79C H 0.7174 0.7169 0.6188 0.193 Uiso 0.319(5) 1 calc R . P I 2
C81 C 0.7225(5) 0.6143(8) 0.55637(18) 0.132(2) Uani 0.319(5) 1 d D U P I 2
H81A H 0.7335 0.5623 0.5537 0.197 Uiso 0.319(5) 1 calc R . P I 2
H81B H 0.6934 0.6167 0.5432 0.197 Uiso 0.319(5) 1 calc R . P I 2
H81C H 0.7371 0.6564 0.5499 0.197 Uiso 0.319(5) 1 calc R . P I 2
C83 C 0.7735(2) 0.6199(8) 0.6125(3) 0.130(2) Uani 0.319(5) 1 d D U P I 2
H83A H 0.7840 0.5679 0.6094 0.194 Uiso 0.319(5) 1 calc R . P I 2
H83B H 0.7887 0.6621 0.6068 0.194 Uiso 0.319(5) 1 calc R . P I 2
H83C H 0.7766 0.6257 0.6348 0.194 Uiso 0.319(5) 1 calc R . P I 2
C87 C 0.8052(3) 0.4375(9) 0.7001(3) 0.160(3) Uani 0.355(5) 1 d D U P J 2
H87A H 0.8297 0.4276 0.7190 0.240 Uiso 0.355(5) 1 calc R . P J 2
H87B H 0.8092 0.4159 0.6814 0.240 Uiso 0.355(5) 1 calc R . P J 2
H87C H 0.8003 0.4950 0.6975 0.240 Uiso 0.355(5) 1 calc R . P J 2
C89 C 0.7739(4) 0.3065(4) 0.7043(3) 0.158(3) Uani 0.355(5) 1 d D U P J 2
H89A H 0.7961 0.2905 0.7239 0.237 Uiso 0.355(5) 1 calc R . P J 2
H89B H 0.7486 0.2803 0.7032 0.237 Uiso 0.355(5) 1 calc R . P J 2
H89C H 0.7806 0.2908 0.6860 0.237 Uiso 0.355(5) 1 calc R . P J 2
C91 C 0.7654(4) 0.4232(9) 0.7357(2) 0.158(3) Uani 0.355(5) 1 d D U P J 2
H91A H 0.7897 0.4056 0.7533 0.237 Uiso 0.355(5) 1 calc R . P J 2
H91B H 0.7634 0.4814 0.7361 0.237 Uiso 0.355(5) 1 calc R . P J 2
H91C H 0.7411 0.3995 0.7378 0.237 Uiso 0.355(5) 1 calc R . P J 2
S1 S 0.6266(9) 0.2642(17) 0.6663(8) 0.169(7) Uani 0.149(8) 1 d D U P K 1
O3 O 0.6716(8) 0.274(2) 0.6850(8) 0.164(11) Uani 0.149(8) 1 d D U P K 1
O4 O 0.6050(9) 0.216(3) 0.6809(12) 0.183(12) Uani 0.149(8) 1 d D U P K 1
O1 O 0.6549(9) 0.179(2) 0.6767(10) 0.179(12) Uani 0.148(8) 1 d D U P L 2
O2 O 0.6082(11) 0.278(2) 0.6861(9) 0.184(12) Uani 0.148(8) 1 d D U P L 2
O6 O 0.6026(7) 0.2708(11) 0.6379(6) 0.111(9) Uani 0.157(8) 1 d D U P M 3
O74 O 0.6351(13) 0.196(2) 0.6882(7) 0.185(10) Uani 0.157(8) 1 d D U P M 3
S4 S 0.6351(8) 0.238(2) 0.6621(8) 0.165(8) Uani 0.157(8) 1 d D U P M 3
S1A S 0.6187(7) 0.2337(17) 0.6628(6) 0.136(7) Uani 0.148(8) 1 d D U P L 2
C5A C 0.4905(2) 0.7092(4) 0.6800(2) 0.0934(17) Uani 0.632(8) 1 d D U P A 2
H5AA H 0.5122 0.7166 0.6716 0.140 Uiso 0.632(8) 1 calc R . P A 2
H5AB H 0.4725 0.7558 0.6748 0.140 Uiso 0.632(8) 1 calc R . P A 2
H5AC H 0.5025 0.7029 0.7031 0.140 Uiso 0.632(8) 1 calc R . P A 2
C4A C 0.4470(3) 0.6567(5) 0.62719(19) 0.0877(17) Uani 0.632(8) 1 d D U P A 2
H4AA H 0.4695 0.6687 0.6200 0.132 Uiso 0.632(8) 1 calc R . P A 2
H4AB H 0.4313 0.6116 0.6151 0.132 Uiso 0.632(8) 1 calc R . P A 2
H4AC H 0.4293 0.7034 0.6239 0.132 Uiso 0.632(8) 1 calc R . P A 2
C3A C 0.4313(4) 0.6158(8) 0.6759(3) 0.089(2) Uani 0.632(8) 1 d D U P A 2
H3AA H 0.4155 0.6643 0.6750 0.133 Uiso 0.632(8) 1 calc R . P A 2
H3AB H 0.4137 0.5752 0.6621 0.133 Uiso 0.632(8) 1 calc R . P A 2
H3AC H 0.4423 0.5960 0.6978 0.133 Uiso 0.632(8) 1 calc R . P A 2
C8A C 0.5884(9) 0.3100(10) 0.7573(6) 0.101(5) Uani 0.203(6) 1 d D U P B 2
H8AA H 0.5600 0.2940 0.7459 0.151 Uiso 0.203(6) 1 calc R . P B 2
H8AB H 0.6062 0.2812 0.7486 0.151 Uiso 0.203(6) 1 calc R . P B 2
H8AC H 0.5962 0.2974 0.7798 0.151 Uiso 0.203(6) 1 calc R . P B 2
C10A C 0.6343(6) 0.4344(19) 0.7692(5) 0.096(5) Uani 0.203(6) 1 d D U P B 2
H10J H 0.6333 0.4917 0.7650 0.144 Uiso 0.203(6) 1 calc R . P B 2
H10K H 0.6434 0.4252 0.7921 0.144 Uiso 0.203(6) 1 calc R . P B 2
H10L H 0.6534 0.4090 0.7609 0.144 Uiso 0.203(6) 1 calc R . P B 2
C9A C 0.5631(7) 0.4249(19) 0.7697(6) 0.110(5) Uani 0.203(6) 1 d D U P B 2
H9AA H 0.5362 0.4009 0.7586 0.165 Uiso 0.203(6) 1 calc R . P B 2
H9AB H 0.5737 0.4068 0.7918 0.165 Uiso 0.203(6) 1 calc R . P B 2
H9AC H 0.5605 0.4830 0.7691 0.165 Uiso 0.203(6) 1 calc R . P B 2
C63A C 0.7602(5) -0.0199(12) 0.6587(4) 0.105(3) Uani 0.326(9) 1 d D U P C 2
H63D H 0.7699 0.0227 0.6485 0.157 Uiso 0.326(9) 1 calc R . P C 2
H63E H 0.7825 -0.0379 0.6778 0.157 Uiso 0.326(9) 1 calc R . P C 2
H63F H 0.7504 -0.0647 0.6439 0.157 Uiso 0.326(9) 1 calc R . P C 2
C65A C 0.7459(5) 0.0827(9) 0.6927(4) 0.090(3) Uani 0.326(9) 1 d D U P C 2
H65D H 0.7584 0.1205 0.6825 0.135 Uiso 0.326(9) 1 calc R . P C 2
H65E H 0.7257 0.1104 0.6991 0.135 Uiso 0.326(9) 1 calc R . P C 2
H65F H 0.7671 0.0599 0.7115 0.135 Uiso 0.326(9) 1 calc R . P C 2
C64A C 0.7055(6) -0.0435(10) 0.6839(5) 0.095(3) Uani 0.326(9) 1 d D U P C 2
H64D H 0.7268 -0.0666 0.7025 0.143 Uiso 0.326(9) 1 calc R . P C 2
H64E H 0.6857 -0.0152 0.6906 0.143 Uiso 0.326(9) 1 calc R . P C 2
H64F H 0.6916 -0.0860 0.6691 0.143 Uiso 0.326(9) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9169(14) . ?
Cr1 F8 1.9212(14) . ?
Cr1 O7 1.9470(19) . ?
Cr1 O9 1.9624(19) . ?
Cr1 O36 1.9564(18) . ?
Cr1 O38 1.9639(19) . ?
Cr2 F1 1.9068(15) . ?
Cr2 F2 1.9095(15) . ?
Cr2 O8 1.956(2) . ?
Cr2 O10 1.958(2) . ?
Cr2 O11 1.956(2) . ?
Cr2 O13 1.963(2) . ?
Cr3 F2 1.9083(14) . ?
Cr3 F3 1.9132(16) . ?
Cr3 O12 1.956(2) . ?
Cr3 O14 1.955(2) . ?
Cr3 O15 1.953(2) . ?
Cr3 O17 1.954(2) . ?
Cr4 F3 1.9196(14) . ?
Cr4 F4 1.9201(16) . ?
Cr4 O16 1.949(2) . ?
Cr4 O18 1.955(2) . ?
Cr4 O19 1.947(2) . ?
Cr4 O21 1.949(2) . ?
Cr5 F4 1.9256(15) . ?
Cr5 F5 1.9146(14) . ?
Cr5 O20 1.952(2) . ?
Cr5 O22 1.9546(19) . ?
Cr5 O23 1.963(2) . ?
Cr5 O25 1.9644(19) . ?
Cr6 F5 1.9082(15) . ?
Cr6 F6 1.9099(15) . ?
Cr6 O24 1.955(2) . ?
Cr6 O26 1.954(2) . ?
Cr6 O27 1.953(2) . ?
Cr6 O29 1.9678(19) . ?
Cr7 F6 1.9131(15) . ?
Cr7 F7 1.9051(14) . ?
Cr7 O28 1.9558(19) . ?
Cr7 O30 1.9549(19) . ?
Cr7 O31 1.958(2) . ?
Cr7 O33 1.956(2) . ?
Cr8 F7 1.9144(14) . ?
Cr8 F8 1.9243(15) . ?
Cr8 O32 1.957(2) . ?
Cr8 O34 1.9576(19) . ?
Cr8 O35 1.9531(19) . ?
Cr8 O37 1.9584(18) . ?
O7 C1 1.248(3) . ?
O8 C1 1.255(3) . ?
O9 C6 1.253(3) . ?
O10 C6 1.257(3) . ?
O11 C11 1.244(4) . ?
O12 C11 1.238(4) . ?
O13 C19 1.246(4) . ?
O14 C19 1.250(4) . ?
O15 C27 1.241(4) . ?
O16 C27 1.226(4) . ?
O17 C35 1.247(4) . ?
O18 C35 1.252(4) . ?
O19 C43 1.248(4) . ?
O20 C43 1.250(4) . ?
O21 C51 1.250(4) . ?
O22 C51 1.249(3) . ?
O23 C56 1.247(4) . ?
O24 C56 1.251(4) . ?
O25 C61 1.249(4) . ?
O26 C61 1.259(4) . ?
O27 C66 1.253(4) . ?
O28 C66 1.258(3) . ?
O29 C71 1.257(3) . ?
O30 C71 1.261(3) . ?
O31 C76 1.255(4) . ?
O32 C76 1.249(4) . ?
O33 C84 1.249(4) . ?
O34 C84 1.258(4) . ?
O35 C92 1.254(3) . ?
O36 C92 1.257(3) . ?
O37 C97 1.257(3) . ?
O38 C97 1.258(3) . ?
C1 C2 1.523(4) . ?
C2 C3 1.565(12) . ?
C2 C4 1.446(12) . ?
C2 C5 1.613(12) . ?
C2 C5A 1.531(7) . ?
C2 C4A 1.627(8) . ?
C2 C3A 1.473(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.529(4) . ?
C7 C8 1.517(7) . ?
C7 C9 1.515(7) . ?
C7 C10 1.523(8) . ?
C7 C8A 1.512(16) . ?
C7 C10A 1.481(16) . ?
C7 C9A 1.529(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.516(3) . ?
C12 C13 1.514(3) . ?
C12 C15 1.517(3) . ?
C12 C17 1.518(3) . ?
C12 C14 1.517(3) . ?
C12 C16 1.515(3) . ?
C12 C18 1.516(3) . ?
C19 C20 1.520(3) . ?
C20 C21 1.519(3) . ?
C20 C23 1.518(3) . ?
C20 C25 1.518(3) . ?
C20 C22 1.518(3) . ?
C20 C24 1.517(3) . ?
C20 C26 1.518(3) . ?
C27 C28 1.521(3) . ?
C28 C29 1.520(3) . ?
C28 C31 1.519(3) . ?
C28 C33 1.519(3) . ?
C28 C30 1.520(3) . ?
C28 C32 1.520(3) . ?
C28 C34 1.520(3) . ?
C35 C36 1.512(3) . ?
C36 C38 1.512(3) . ?
C36 C40 1.517(3) . ?
C36 C42 1.511(3) . ?
C36 C37 1.515(3) . ?
C36 C39 1.510(3) . ?
C36 C41 1.512(3) . ?
C43 C44 1.523(2) . ?
C44 C45 1.521(3) . ?
C44 C47 1.522(3) . ?
C44 C49 1.524(3) . ?
C44 C46 1.524(3) . ?
C44 C48 1.521(3) . ?
C44 C50 1.518(3) . ?
C51 C52 1.522(4) . ?
C52 C53 1.534(6) . ?
C52 C54 1.527(6) . ?
C52 C55 1.530(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.532(4) . ?
C57 C58 1.505(7) . ?
C57 C59 1.518(7) . ?
C57 C60 1.467(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.525(4) . ?
C62 C63 1.559(8) . ?
C62 C64 1.551(8) . ?
C62 C65 1.470(8) . ?
C62 C63A 1.565(13) . ?
C62 C65A 1.595(13) . ?
C62 C64A 1.451(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.520(4) . ?
C67 C68 1.530(6) . ?
C67 C69 1.536(6) . ?
C67 C70 1.533(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.521(4) . ?
C72 C73 1.525(6) . ?
C72 C74 1.518(6) . ?
C72 C75 1.504(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.525(3) . ?
C77 C78 1.525(3) . ?
C77 C80 1.526(3) . ?
C77 C82 1.523(3) . ?
C77 C79 1.524(3) . ?
C77 C81 1.524(3) . ?
C77 C83 1.526(3) . ?
C84 C85 1.516(3) . ?
C85 C86 1.518(4) . ?
C85 C88 1.514(3) . ?
C85 C90 1.518(4) . ?
C85 C87 1.517(4) . ?
C85 C89 1.517(4) . ?
C85 C91 1.516(4) . ?
C92 C93 1.526(4) . ?
C93 C94 1.518(5) . ?
C93 C95 1.522(5) . ?
C93 C96 1.523(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.527(4) . ?
C98 C99 1.539(4) . ?
C98 C100 1.522(5) . ?
C98 C101 1.527(6) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.494(19) . ?
S1 O4 1.413(19) . ?
O1 S1A 1.498(19) . ?
O2 S1A 1.427(19) . ?
O6 S4 1.361(19) . ?
O74 S4 1.361(18) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.69(6) . . ?
F1 Cr1 O7 92.80(7) . . ?
F1 Cr1 O9 90.17(7) . . ?
F1 Cr1 O36 177.25(8) . . ?
F1 Cr1 O38 85.34(7) . . ?
F8 Cr1 O7 175.85(8) . . ?
F8 Cr1 O9 89.98(8) . . ?
F8 Cr1 O36 90.16(7) . . ?
F8 Cr1 O38 90.06(7) . . ?
O7 Cr1 O9 92.25(9) . . ?
O7 Cr1 O36 86.46(8) . . ?
O7 Cr1 O38 87.99(9) . . ?
O9 Cr1 O38 175.52(8) . . ?
O36 Cr1 O9 87.21(8) . . ?
O36 Cr1 O38 97.27(8) . . ?
F1 Cr2 F2 88.92(6) . . ?
F1 Cr2 O8 92.12(8) . . ?
F1 Cr2 O10 90.81(8) . . ?
F1 Cr2 O11 178.38(9) . . ?
F1 Cr2 O13 90.68(8) . . ?
F2 Cr2 O8 178.53(9) . . ?
F2 Cr2 O10 89.23(8) . . ?
F2 Cr2 O11 92.14(8) . . ?
F2 Cr2 O13 91.70(8) . . ?
O8 Cr2 O10 91.80(10) . . ?
O8 Cr2 O11 86.84(10) . . ?
O8 Cr2 O13 87.25(10) . . ?
O10 Cr2 O13 178.27(10) . . ?
O11 Cr2 O10 87.98(10) . . ?
O11 Cr2 O13 90.52(11) . . ?
F2 Cr3 F3 90.33(6) . . ?
F2 Cr3 O12 91.03(8) . . ?
F2 Cr3 O14 92.11(8) . . ?
F2 Cr3 O15 176.67(9) . . ?
F2 Cr3 O17 89.99(8) . . ?
F3 Cr3 O12 178.34(8) . . ?
F3 Cr3 O14 90.59(9) . . ?
F3 Cr3 O15 92.99(9) . . ?
F3 Cr3 O17 90.73(8) . . ?
O14 Cr3 O12 90.32(11) . . ?
O15 Cr3 O12 85.66(10) . . ?
O15 Cr3 O14 87.59(11) . . ?
O17 Cr3 O12 88.31(11) . . ?
O17 Cr3 O14 177.51(10) . . ?
O17 Cr3 O15 90.23(12) . . ?
F3 Cr4 O16 92.25(8) . . ?
F3 Cr4 O18 90.39(8) . . ?
F3 Cr4 O19 176.53(9) . . ?
F3 Cr4 O21 87.41(8) . . ?
F4 Cr4 F3 91.99(6) . . ?
F4 Cr4 O16 175.56(8) . . ?
F4 Cr4 O18 90.13(9) . . ?
F4 Cr4 O19 90.61(9) . . ?
F4 Cr4 O21 90.24(8) . . ?
O16 Cr4 O18 91.15(11) . . ?
O16 Cr4 O21 88.63(10) . . ?
O19 Cr4 O16 85.21(10) . . ?
O19 Cr4 O18 87.30(11) . . ?
O19 Cr4 O21 94.89(10) . . ?
O21 Cr4 O18 177.77(10) . . ?
F4 Cr5 O20 92.05(8) . . ?
F4 Cr5 O22 90.16(8) . . ?
F4 Cr5 O23 177.86(8) . . ?
F4 Cr5 O25 90.35(8) . . ?
F5 Cr5 F4 89.90(6) . . ?
F5 Cr5 O20 177.33(8) . . ?
F5 Cr5 O22 87.46(7) . . ?
F5 Cr5 O23 91.87(8) . . ?
F5 Cr5 O25 91.14(7) . . ?
O20 Cr5 O22 94.35(9) . . ?
O20 Cr5 O23 86.22(9) . . ?
O20 Cr5 O25 87.03(9) . . ?
O22 Cr5 O23 88.72(9) . . ?
O22 Cr5 O25 178.51(9) . . ?
O25 Cr5 O23 90.81(10) . . ?
F5 Cr6 F6 89.69(6) . . ?
F5 Cr6 O24 93.25(8) . . ?
F5 Cr6 O26 91.38(8) . . ?
F5 Cr6 O27 179.56(9) . . ?
F5 Cr6 O29 89.37(8) . . ?
F6 Cr6 O24 177.06(8) . . ?
F6 Cr6 O26 90.24(8) . . ?
F6 Cr6 O27 90.14(8) . . ?
F6 Cr6 O29 92.43(7) . . ?
O24 Cr6 O29 87.74(9) . . ?
O26 Cr6 O24 89.55(9) . . ?
O26 Cr6 O29 177.23(9) . . ?
O27 Cr6 O24 86.92(9) . . ?
O27 Cr6 O26 88.22(9) . . ?
O27 Cr6 O29 91.04(9) . . ?
F6 Cr7 O28 92.48(7) . . ?
F6 Cr7 O30 90.93(8) . . ?
F6 Cr7 O31 178.45(8) . . ?
F6 Cr7 O33 89.36(8) . . ?
F7 Cr7 F6 89.09(6) . . ?
F7 Cr7 O28 177.78(8) . . ?
F7 Cr7 O30 90.61(7) . . ?
F7 Cr7 O31 91.76(8) . . ?
F7 Cr7 O33 90.92(7) . . ?
O28 Cr7 O30 90.93(9) . . ?
O28 Cr7 O31 86.71(9) . . ?
O28 Cr7 O33 87.53(9) . . ?
O30 Cr7 O31 87.76(9) . . ?
O33 Cr7 O30 178.44(9) . . ?
O33 Cr7 O31 91.93(9) . . ?
F7 Cr8 F8 89.41(6) . . ?
F7 Cr8 O32 93.45(8) . . ?
F7 Cr8 O34 90.25(7) . . ?
F7 Cr8 O35 177.74(8) . . ?
F7 Cr8 O37 85.28(7) . . ?
F8 Cr8 O32 176.41(8) . . ?
F8 Cr8 O34 90.43(8) . . ?
F8 Cr8 O35 90.44(7) . . ?
F8 Cr8 O37 90.54(7) . . ?
O32 Cr8 O34 91.73(10) . . ?
O32 Cr8 O37 87.53(9) . . ?
O35 Cr8 O32 86.79(9) . . ?
O35 Cr8 O34 87.50(9) . . ?
O35 Cr8 O37 96.97(8) . . ?
O37 Cr8 O34 175.41(8) . . ?
Cr2 F1 Cr1 124.91(8) . . ?
Cr3 F2 Cr2 124.51(8) . . ?
Cr3 F3 Cr4 124.28(7) . . ?
Cr4 F4 Cr5 124.45(7) . . ?
Cr6 F5 Cr5 124.16(7) . . ?
Cr6 F6 Cr7 123.56(8) . . ?
Cr7 F7 Cr8 123.88(7) . . ?
Cr1 F8 Cr8 124.86(7) . . ?
C1 O7 Cr1 135.02(18) . . ?
C1 O8 Cr2 133.6(2) . . ?
C6 O9 Cr1 132.84(18) . . ?
C6 O10 Cr2 134.61(19) . . ?
C11 O11 Cr2 134.9(2) . . ?
C11 O12 Cr3 135.0(2) . . ?
C19 O13 Cr2 133.85(19) . . ?
C19 O14 Cr3 135.74(19) . . ?
C27 O15 Cr3 134.0(2) . . ?
C27 O16 Cr4 136.20(19) . . ?
C35 O17 Cr3 135.3(2) . . ?
C35 O18 Cr4 134.2(2) . . ?
C43 O19 Cr4 134.63(19) . . ?
C43 O20 Cr5 133.34(19) . . ?
C51 O21 Cr4 133.79(18) . . ?
C51 O22 Cr5 132.59(19) . . ?
C56 O23 Cr5 131.5(2) . . ?
C56 O24 Cr6 135.1(2) . . ?
C61 O25 Cr5 136.21(18) . . ?
C61 O26 Cr6 131.11(19) . . ?
C66 O27 Cr6 129.82(19) . . ?
C66 O28 Cr7 133.73(19) . . ?
C71 O29 Cr6 135.34(19) . . ?
C71 O30 Cr7 129.12(18) . . ?
C76 O31 Cr7 131.1(2) . . ?
C76 O32 Cr8 134.22(18) . . ?
C84 O33 Cr7 135.19(19) . . ?
C84 O34 Cr8 129.9(2) . . ?
C92 O35 Cr8 133.33(17) . . ?
C92 O36 Cr1 134.05(17) . . ?
C97 O37 Cr8 130.56(17) . . ?
C97 O38 Cr1 130.89(16) . . ?
O7 C1 O8 125.6(3) . . ?
O7 C1 C2 117.5(3) . . ?
O8 C1 C2 116.9(3) . . ?
C1 C2 C3 106.3(10) . . ?
C1 C2 C5 102.3(5) . . ?
C1 C2 C5A 111.7(4) . . ?
C1 C2 C4A 101.0(4) . . ?
C3 C2 C5 104.9(10) . . ?
C4 C2 C1 115.5(6) . . ?
C4 C2 C3 112.4(13) . . ?
C4 C2 C5 114.4(8) . . ?
C5A C2 C4A 102.2(5) . . ?
C3A C2 C1 115.6(6) . . ?
C3A C2 C5A 115.0(6) . . ?
C3A C2 C4A 109.4(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 O10 126.2(3) . . ?
O9 C6 C7 116.7(3) . . ?
O10 C6 C7 117.1(3) . . ?
C8 C7 C6 112.5(4) . . ?
C8 C7 C9 108.8(5) . . ?
C8 C7 C10 113.4(5) . . ?
C9 C7 C6 108.2(4) . . ?
C10 C7 C6 107.3(4) . . ?
C10 C7 C9 106.3(6) . . ?
C8A C7 C6 109.0(10) . . ?
C8A C7 C9A 95.8(17) . . ?
C10A C7 C6 115.8(9) . . ?
C10A C7 C8A 116.7(16) . . ?
C10A C7 C9A 111.9(17) . . ?
C9A C7 C6 105.2(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 117.3(3) . . ?
O12 C11 O11 124.9(3) . . ?
O12 C11 C12 117.8(3) . . ?
C11 C12 C15 111.8(3) . . ?
C11 C12 C17 104.3(4) . . ?
C11 C12 C14 101.4(6) . . ?
C11 C12 C18 110.4(6) . . ?
C13 C12 C11 111.8(4) . . ?
C13 C12 C15 109.9(2) . . ?
C13 C12 C17 109.7(2) . . ?
C15 C12 C17 109.1(2) . . ?
C16 C12 C11 115.7(6) . . ?
C16 C12 C14 109.7(3) . . ?
C16 C12 C18 109.8(3) . . ?
C18 C12 C14 109.5(3) . . ?
O13 C19 O14 124.6(2) . . ?
O13 C19 C20 117.9(3) . . ?
O14 C19 C20 117.5(3) . . ?
C21 C20 C19 110.3(4) . . ?
C21 C20 C25 107.5(6) . . ?
C23 C20 C19 107.3(3) . . ?
C23 C20 C21 111.2(4) . . ?
C23 C20 C25 111.2(4) . . ?
C25 C20 C19 109.2(4) . . ?
C22 C20 C19 110.3(6) . . ?
C24 C20 C19 112.6(6) . . ?
C24 C20 C22 111.5(4) . . ?
C24 C20 C26 111.4(4) . . ?
C26 C20 C19 102.7(6) . . ?
C26 C20 C22 107.9(10) . . ?
O15 C27 C28 116.9(3) . . ?
O16 C27 O15 125.4(3) . . ?
O16 C27 C28 117.7(3) . . ?
C29 C28 C27 110.6(3) . . ?
C31 C28 C27 109.2(3) . . ?
C31 C28 C29 110.5(2) . . ?
C31 C28 C33 110.7(2) . . ?
C33 C28 C27 105.2(3) . . ?
C33 C28 C29 110.6(2) . . ?
C30 C28 C27 105.9(9) . . ?
C30 C28 C32 110.6(3) . . ?
C30 C28 C34 110.5(3) . . ?
C32 C28 C27 112.3(8) . . ?
C34 C28 C27 106.9(8) . . ?
C34 C28 C32 110.5(3) . . ?
O17 C35 C36 116.9(3) . . ?
O18 C35 O17 125.3(3) . . ?
O18 C35 C36 117.8(3) . . ?
C35 C36 C40 107.3(4) . . ?
C35 C36 C37 100.3(5) . . ?
C38 C36 C35 109.6(4) . . ?
C38 C36 C40 107.8(3) . . ?
C42 C36 C35 114.4(4) . . ?
C42 C36 C38 109.4(3) . . ?
C42 C36 C40 108.1(3) . . ?
C39 C36 C35 118.2(5) . . ?
C39 C36 C37 108.6(3) . . ?
C39 C36 C41 109.1(3) . . ?
C41 C36 C35 111.9(5) . . ?
C41 C36 C37 108.1(3) . . ?
O19 C43 O20 125.3(2) . . ?
O19 C43 C44 117.3(3) . . ?
O20 C43 C44 117.5(3) . . ?
C43 C44 C49 100.3(5) . . ?
C43 C44 C46 110.1(3) . . ?
C45 C44 C43 115.5(5) . . ?
C45 C44 C47 110.1(3) . . ?
C45 C44 C49 109.8(3) . . ?
C47 C44 C43 111.4(5) . . ?
C47 C44 C49 109.4(3) . . ?
C48 C44 C43 110.6(3) . . ?
C48 C44 C46 109.6(2) . . ?
C50 C44 C43 105.7(3) . . ?
C50 C44 C46 110.1(2) . . ?
C50 C44 C48 110.7(2) . . ?
O21 C51 O22 125.7(3) . . ?
O21 C51 C52 117.2(3) . . ?
O22 C51 C52 117.0(3) . . ?
C51 C52 C53 110.4(3) . . ?
C51 C52 C54 103.7(3) . . ?
C51 C52 C55 110.7(4) . . ?
C53 C52 C55 109.9(4) . . ?
C54 C52 C53 110.7(4) . . ?
C54 C52 C55 111.2(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.8(3) . . ?
O23 C56 C57 117.4(3) . . ?
O24 C56 C57 116.8(3) . . ?
C58 C57 C56 107.6(4) . . ?
C58 C57 C59 103.9(5) . . ?
C59 C57 C56 107.3(4) . . ?
C60 C57 C56 112.4(4) . . ?
C60 C57 C58 114.1(5) . . ?
C60 C57 C59 111.1(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.5(3) . . ?
O25 C61 C62 116.8(3) . . ?
O26 C61 C62 117.7(3) . . ?
C61 C62 C63 105.5(4) . . ?
C61 C62 C64 106.7(4) . . ?
C61 C62 C63A 104.6(6) . . ?
C61 C62 C65A 104.9(7) . . ?
C63 C62 C64 105.5(5) . . ?
C65 C62 C61 113.7(4) . . ?
C65 C62 C63 112.3(5) . . ?
C65 C62 C64 112.5(6) . . ?
C63A C62 C65A 102.0(10) . . ?
C64A C62 C61 117.7(8) . . ?
C64A C62 C63A 117.2(10) . . ?
C64A C62 C65A 108.7(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.8(3) . . ?
O27 C66 C67 116.0(3) . . ?
O28 C66 C67 118.3(3) . . ?
C66 C67 C68 107.8(3) . . ?
C66 C67 C69 110.9(3) . . ?
C66 C67 C70 107.5(3) . . ?
C68 C67 C69 110.4(4) . . ?
C70 C67 C68 109.1(4) . . ?
C70 C67 C69 111.0(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.0(3) . . ?
O29 C71 C72 118.0(3) . . ?
O30 C71 C72 117.0(3) . . ?
C71 C72 C73 105.4(3) . . ?
C74 C72 C71 111.4(3) . . ?
C74 C72 C73 110.0(4) . . ?
C75 C72 C71 109.7(3) . . ?
C75 C72 C73 108.6(4) . . ?
C75 C72 C74 111.5(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 116.7(3) . . ?
O32 C76 O31 125.7(3) . . ?
O32 C76 C77 117.5(3) . . ?
C76 C77 C78 110.7(4) . . ?
C76 C77 C80 104.9(4) . . ?
C76 C77 C81 111.9(6) . . ?
C76 C77 C83 100.6(6) . . ?
C78 C77 C80 109.8(2) . . ?
C82 C77 C76 110.9(3) . . ?
C82 C77 C78 110.3(2) . . ?
C82 C77 C80 110.1(2) . . ?
C79 C77 C76 113.5(6) . . ?
C79 C77 C81 110.4(3) . . ?
C79 C77 C83 110.2(3) . . ?
C81 C77 C83 110.0(3) . . ?
O33 C84 O34 126.1(3) . . ?
O33 C84 C85 117.1(3) . . ?
O34 C84 C85 116.7(3) . . ?
C84 C85 C86 108.2(4) . . ?
C84 C85 C90 106.2(5) . . ?
C84 C85 C87 102.6(6) . . ?
C84 C85 C89 107.0(6) . . ?
C84 C85 C91 118.7(6) . . ?
C88 C85 C84 114.1(4) . . ?
C88 C85 C86 109.5(3) . . ?
C88 C85 C90 109.8(3) . . ?
C90 C85 C86 108.8(3) . . ?
C87 C85 C89 109.2(3) . . ?
C91 C85 C87 109.5(3) . . ?
C91 C85 C89 109.5(3) . . ?
O35 C92 C93 117.0(2) . . ?
O36 C92 O35 125.4(2) . . ?
O36 C92 C93 117.5(2) . . ?
C94 C93 C92 105.0(2) . . ?
C94 C93 C95 110.7(3) . . ?
C94 C93 C96 109.7(3) . . ?
C95 C93 C92 111.4(3) . . ?
C95 C93 C96 109.8(3) . . ?
C96 C93 C92 110.2(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 124.4(2) . . ?
O37 C97 C98 117.4(3) . . ?
O38 C97 C98 118.1(3) . . ?
C97 C98 C99 103.8(2) . . ?
C97 C98 C101 111.8(3) . . ?
C100 C98 C97 111.4(3) . . ?
C100 C98 C99 110.5(3) . . ?
C100 C98 C101 110.1(4) . . ?
C101 C98 C99 109.2(3) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 115.3(18) . . ?
O74 S4 O6 129(2) . . ?
O2 S1A O1 114.1(17) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_vrf_PLAT260_lrepw106_3_240_00   
;
PROBLEM: Large Average Ueq of Residue Including        S1      0.173 Check 
RESPONSE: ...
SO2 molecules were disordered and modelled over 3 sites. 
The Sulphur atoms occupancy were refined and the adps were restrained 
with SIMU and RIGU commands. 
;
_vrf_PLAT601_lrepw106_3_240_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        196 Ang**3
RESPONSE: 
No sensible electrondensity were found in the void. 
;
# start Validation Reply Form
_vrf_PLAT910_lrepw106_3_240_00   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         56 Note  
RESPONSE: 
Reduction of the beam stop mask did not yield siginificant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rrepw221_1_300_00
_database_code_depnum_ccdc_archive 'CCDC 1920759'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.84(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.68 S0.84'
_chemical_formula_weight         2239.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H120
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.9677(13)
_cell_length_b                   16.6698(3)
_cell_length_c                   45.0674(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.330(4)
_cell_angle_gamma                90
_cell_volume                     24470.6(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11085
_cell_measurement_temperature    298(5)
_cell_measurement_theta_max      26.2710
_cell_measurement_theta_min      1.8300
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14d (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             9367
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            75160
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.688
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -47.00   1.00    7.50    --   -8.80   8.00 -59.00   27
  2  ω    -69.00  24.00   1.00    7.50    --   -8.80 -57.00 -60.00   93
  3  ω    -24.00  81.00   1.00    7.50    --   -8.80   8.00 -59.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0208898000
_diffrn_orient_matrix_UB_12      -0.0026483000
_diffrn_orient_matrix_UB_13      0.0102382000
_diffrn_orient_matrix_UB_21      -0.0060920000
_diffrn_orient_matrix_UB_22      -0.0023733000
_diffrn_orient_matrix_UB_23      0.0133638000
_diffrn_orient_matrix_UB_31      -0.0009592000
_diffrn_orient_matrix_UB_32      -0.0423995000
_diffrn_orient_matrix_UB_33      -0.0013884000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14120
_reflns_number_total             24771
_reflns_odcompleteness_completeness 77.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.69
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24771
_refine_ls_number_restraints     983
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0899P)²+29.9335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 O74-O6
 2.4 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57460(2) 0.51455(4) 0.66347(2) 0.04450(16) Uani 1 1 d . . . . .
Cr2 Cr 0.49852(2) 0.38383(4) 0.65884(2) 0.05303(18) Uani 1 1 d . . . . .
Cr3 Cr 0.48248(2) 0.18818(4) 0.63856(2) 0.05442(19) Uani 1 1 d . . . . .
Cr4 Cr 0.53044(2) 0.05128(4) 0.60880(2) 0.05267(19) Uani 1 1 d . . . . .
Cr5 Cr 0.61299(2) 0.04758(4) 0.58602(2) 0.04887(17) Uani 1 1 d . . . . .
Cr6 Cr 0.68731(2) 0.18067(4) 0.58966(2) 0.05225(18) Uani 1 1 d . . . . .
Cr7 Cr 0.69800(2) 0.37933(4) 0.60436(2) 0.04915(17) Uani 1 1 d . . . . .
Cr8 Cr 0.65834(2) 0.51134(4) 0.64196(2) 0.04573(17) Uani 1 1 d . . . . .
F1 F 0.54002(7) 0.42489(12) 0.64493(5) 0.0474(5) Uani 1 1 d . . . . .
F2 F 0.51745(7) 0.27799(12) 0.65570(5) 0.0506(5) Uani 1 1 d . . . . .
F3 F 0.51508(7) 0.15926(12) 0.61417(5) 0.0481(5) Uani 1 1 d . . . . .
F4 F 0.58486(7) 0.08421(12) 0.61300(5) 0.0501(5) Uani 1 1 d . . . . .
F5 F 0.63209(7) 0.15439(12) 0.58431(5) 0.0476(5) Uani 1 1 d . . . . .
F6 F 0.68399(7) 0.27369(12) 0.61337(5) 0.0501(5) Uani 1 1 d . . . . .
F7 F 0.65375(6) 0.42073(12) 0.61481(5) 0.0460(5) Uani 1 1 d . . . . .
F8 F 0.62038(6) 0.46124(12) 0.65822(5) 0.0471(5) Uani 1 1 d . . . . .
O7 O 0.52976(9) 0.57540(17) 0.66834(8) 0.0643(8) Uani 1 1 d . . . . .
O8 O 0.47766(10) 0.49158(19) 0.66132(10) 0.0799(11) Uani 1 1 d . . . . .
O9 O 0.58924(9) 0.46605(19) 0.70585(7) 0.0605(8) Uani 1 1 d . . . . .
O10 O 0.53587(10) 0.38794(18) 0.70307(8) 0.0642(8) Uani 1 1 d . . . . .
O11 O 0.45635(10) 0.3437(2) 0.67404(9) 0.0775(10) Uani 1 1 d . . . . .
O12 O 0.44905(12) 0.2146(2) 0.66367(10) 0.0866(12) Uani 1 1 d . . . . .
O13 O 0.45930(10) 0.38006(18) 0.61465(9) 0.0722(9) Uani 1 1 d . . . . .
O14 O 0.44601(10) 0.2517(2) 0.60304(8) 0.0723(9) Uani 1 1 d . . . . .
O15 O 0.44485(11) 0.0986(2) 0.62234(11) 0.0902(12) Uani 1 1 d . . . . .
O16 O 0.47590(12) 0.01040(19) 0.60290(10) 0.0840(11) Uani 1 1 d . . . . .
O17 O 0.51703(12) 0.1222(2) 0.67415(8) 0.0768(10) Uani 1 1 d . . . . .
O18 O 0.54933(11) 0.0339(2) 0.65472(8) 0.0745(10) Uani 1 1 d . . . . .
O19 O 0.54422(12) -0.06020(18) 0.60511(10) 0.0828(11) Uani 1 1 d . . . . .
O20 O 0.59591(11) -0.06300(17) 0.58790(9) 0.0696(9) Uani 1 1 d . . . . .
O21 O 0.51113(10) 0.07267(19) 0.56322(8) 0.0648(8) Uani 1 1 d . . . . .
O22 O 0.56519(10) 0.07392(19) 0.54854(7) 0.0610(8) Uani 1 1 d . . . . .
O23 O 0.64002(11) 0.00713(19) 0.55789(9) 0.0722(9) Uani 1 1 d . . . . .
O24 O 0.69343(11) 0.0869(2) 0.56587(9) 0.0777(10) Uani 1 1 d . . . . .
O25 O 0.66202(10) 0.02293(18) 0.62361(8) 0.0634(8) Uani 1 1 d . . . . .
O26 O 0.70840(10) 0.11786(19) 0.62880(8) 0.0695(9) Uani 1 1 d . . . . .
O27 O 0.74424(10) 0.20717(19) 0.59572(9) 0.0757(10) Uani 1 1 d . . . . .
O28 O 0.74464(9) 0.34038(18) 0.59441(9) 0.0675(9) Uani 1 1 d . . . . .
O29 O 0.66722(10) 0.23992(18) 0.54925(7) 0.0637(8) Uani 1 1 d . . . . .
O30 O 0.66190(10) 0.36887(18) 0.55966(7) 0.0640(8) Uani 1 1 d . . . . .
O31 O 0.71223(11) 0.48620(19) 0.59377(9) 0.0737(10) Uani 1 1 d . . . . .
O32 O 0.69532(10) 0.56892(18) 0.62584(9) 0.0679(9) Uani 1 1 d . . . . .
O33 O 0.73527(9) 0.38903(19) 0.64848(8) 0.0638(8) Uani 1 1 d . . . . .
O34 O 0.70452(9) 0.4602(2) 0.67540(8) 0.0666(8) Uani 1 1 d . . . . .
O35 O 0.66506(9) 0.60173(17) 0.67109(8) 0.0624(8) Uani 1 1 d . . . . .
O36 O 0.60972(9) 0.60485(16) 0.68431(7) 0.0572(8) Uani 1 1 d . . . . .
O37 O 0.61275(9) 0.55605(16) 0.60641(7) 0.0529(7) Uani 1 1 d . . . . .
O38 O 0.55759(8) 0.55582(16) 0.61980(7) 0.0530(7) Uani 1 1 d . . . . .
C1 C 0.49361(14) 0.5598(3) 0.66543(12) 0.0592(12) Uani 1 1 d . . . . .
C2 C 0.46627(19) 0.6294(3) 0.66600(19) 0.0959(16) Uani 1 1 d D U . . .
C3 C 0.4248(6) 0.5946(17) 0.6653(7) 0.109(3) Uani 0.380(10) 1 d D U P A 1
H3A H 0.4066 0.6382 0.6656 0.164 Uiso 0.380(10) 1 calc R . P A 1
H3B H 0.4124 0.5633 0.6460 0.164 Uiso 0.380(10) 1 calc R . P A 1
H3C H 0.4296 0.5606 0.6837 0.164 Uiso 0.380(10) 1 calc R . P A 1
C4 C 0.4588(7) 0.6874(11) 0.6387(5) 0.112(2) Uani 0.380(10) 1 d D U P A 1
H4A H 0.4411 0.7305 0.6405 0.168 Uiso 0.380(10) 1 calc R . P A 1
H4B H 0.4848 0.7095 0.6394 0.168 Uiso 0.380(10) 1 calc R . P A 1
H4C H 0.4457 0.6594 0.6187 0.168 Uiso 0.380(10) 1 calc R . P A 1
C5 C 0.4887(6) 0.6691(11) 0.6993(4) 0.113(3) Uani 0.380(10) 1 d D U P A 1
H5A H 0.4730 0.7150 0.7017 0.170 Uiso 0.380(10) 1 calc R . P A 1
H5B H 0.4912 0.6304 0.7160 0.170 Uiso 0.380(10) 1 calc R . P A 1
H5C H 0.5159 0.6865 0.7009 0.170 Uiso 0.380(10) 1 calc R . P A 1
C6 C 0.57027(15) 0.4182(3) 0.71740(11) 0.0565(11) Uani 1 1 d . . . . .
C7 C 0.5918(2) 0.3974(4) 0.75277(14) 0.0969(16) Uani 1 1 d D U . . .
C8 C 0.5648(4) 0.3478(8) 0.7650(2) 0.126(4) Uani 0.694(9) 1 d D U P B 1
H8A H 0.5393 0.3761 0.7613 0.188 Uiso 0.694(9) 1 calc R . P B 1
H8B H 0.5591 0.2968 0.7539 0.188 Uiso 0.694(9) 1 calc R . P B 1
H8C H 0.5787 0.3386 0.7876 0.188 Uiso 0.694(9) 1 calc R . P B 1
C9 C 0.6035(5) 0.4757(7) 0.7720(2) 0.130(4) Uani 0.694(9) 1 d D U P B 1
H9A H 0.6209 0.5077 0.7641 0.195 Uiso 0.694(9) 1 calc R . P B 1
H9B H 0.5787 0.5056 0.7697 0.195 Uiso 0.694(9) 1 calc R . P B 1
H9C H 0.6181 0.4632 0.7943 0.195 Uiso 0.694(9) 1 calc R . P B 1
C10 C 0.6333(3) 0.3612(9) 0.7568(3) 0.134(4) Uani 0.694(9) 1 d D U P B 1
H10A H 0.6483 0.3976 0.7482 0.201 Uiso 0.694(9) 1 calc R . P B 1
H10B H 0.6488 0.3522 0.7792 0.201 Uiso 0.694(9) 1 calc R . P B 1
H10C H 0.6293 0.3105 0.7455 0.201 Uiso 0.694(9) 1 calc R . P B 1
C11 C 0.44148(14) 0.2767(3) 0.67543(12) 0.0630(12) Uani 1 1 d D . . . .
C12 C 0.41197(16) 0.2709(3) 0.69338(14) 0.0988(19) Uani 1 1 d D U . . .
C19 C 0.43970(13) 0.3251(3) 0.59717(11) 0.0615(12) Uani 1 1 d D . . . .
C20 C 0.40429(14) 0.3469(3) 0.56657(12) 0.0980(18) Uani 1 1 d D U . . .
C27 C 0.44696(15) 0.0335(3) 0.60984(12) 0.0635(12) Uani 1 1 d D . . . .
C28 C 0.41093(15) -0.0246(3) 0.60372(13) 0.0999(19) Uani 1 1 d D U . . .
C35 C 0.54105(15) 0.0646(3) 0.67688(11) 0.0630(12) Uani 1 1 d D . . . .
C36 C 0.55996(19) 0.0274(4) 0.70942(12) 0.120(2) Uani 1 1 d D U . . .
C43 C 0.57200(16) -0.0956(2) 0.59914(12) 0.0633(12) Uani 1 1 d D . . . .
C44 C 0.57689(15) -0.1851(2) 0.60607(11) 0.0917(15) Uani 1 1 d D U . . .
C51 C 0.52889(15) 0.0903(2) 0.54447(11) 0.0551(11) Uani 1 1 d . . . . .
C52 C 0.5043(2) 0.1400(4) 0.51503(14) 0.0908(18) Uani 1 1 d . . . . .
C53 C 0.5192(3) 0.1200(6) 0.48734(16) 0.154(4) Uani 1 1 d . . . . .
H53A H 0.5486 0.1102 0.4959 0.231 Uiso 1 1 calc GR . . . .
H53B H 0.5133 0.1648 0.4726 0.231 Uiso 1 1 calc DGR . . . .
H53C H 0.5051 0.0725 0.4762 0.231 Uiso 1 1 calc GR . . . .
C54 C 0.5141(3) 0.2262(4) 0.5263(2) 0.161(4) Uani 1 1 d . . . . .
H54A H 0.5065 0.2353 0.5446 0.242 Uiso 1 1 calc GR . . . .
H54B H 0.4989 0.2625 0.5092 0.242 Uiso 1 1 calc GR . . . .
H54C H 0.5433 0.2357 0.5321 0.242 Uiso 1 1 calc GR . . . .
C55 C 0.4586(2) 0.1228(6) 0.5048(2) 0.160(4) Uani 1 1 d . . . . .
H55A H 0.4534 0.0673 0.4979 0.240 Uiso 1 1 calc GR . . . .
H55B H 0.4436 0.1579 0.4872 0.240 Uiso 1 1 calc GR . . . .
H55C H 0.4498 0.1321 0.5225 0.240 Uiso 1 1 calc GR . . . .
C56 C 0.67238(17) 0.0261(3) 0.55420(11) 0.0622(12) Uani 1 1 d . . . . .
C57 C 0.6874(2) -0.0295(4) 0.5343(2) 0.115(2) Uani 1 1 d . U . . .
C58 C 0.7291(3) -0.0567(7) 0.5552(3) 0.196(4) Uani 1 1 d . U . . .
H58A H 0.7437 -0.0124 0.5685 0.294 Uiso 1 1 calc GR . . . .
H58B H 0.7440 -0.0749 0.5421 0.294 Uiso 1 1 calc GR . . . .
H58C H 0.7266 -0.1004 0.5686 0.294 Uiso 1 1 calc GR . . . .
C59 C 0.6968(3) 0.0205(6) 0.5099(3) 0.178(3) Uani 1 1 d . U . . .
H59A H 0.7040 -0.0145 0.4955 0.267 Uiso 1 1 calc GR . . . .
H59B H 0.7196 0.0561 0.5206 0.267 Uiso 1 1 calc GR . . . .
H59C H 0.6728 0.0520 0.4979 0.267 Uiso 1 1 calc GR . . . .
C60 C 0.6596(3) -0.0924(6) 0.5191(3) 0.182(4) Uani 1 1 d . U . . .
H60A H 0.6554 -0.1264 0.5351 0.272 Uiso 1 1 calc GR . . . .
H60B H 0.6709 -0.1240 0.5062 0.272 Uiso 1 1 calc GR . . . .
H60C H 0.6335 -0.0696 0.5056 0.272 Uiso 1 1 calc GR . . . .
C61 C 0.69530(16) 0.0549(3) 0.63741(11) 0.0600(12) Uani 1 1 d . . . . .
C62 C 0.7248(2) 0.0130(4) 0.66715(15) 0.0998(17) Uani 1 1 d D U . . .
C63 C 0.7333(4) -0.0716(7) 0.6557(3) 0.119(3) Uani 0.594(11) 1 d D U P C 1
H63A H 0.7075 -0.0979 0.6440 0.179 Uiso 0.594(11) 1 calc R . P C 1
H63B H 0.7490 -0.0654 0.6419 0.179 Uiso 0.594(11) 1 calc R . P C 1
H63C H 0.7488 -0.1040 0.6740 0.179 Uiso 0.594(11) 1 calc R . P C 1
C64 C 0.6986(5) -0.0064(9) 0.6879(4) 0.115(3) Uani 0.594(11) 1 d D U P C 1
H64A H 0.6740 -0.0351 0.6751 0.173 Uiso 0.594(11) 1 calc R . P C 1
H64B H 0.7145 -0.0392 0.7059 0.173 Uiso 0.594(11) 1 calc R . P C 1
H64C H 0.6909 0.0433 0.6955 0.173 Uiso 0.594(11) 1 calc R . P C 1
C65 C 0.7628(4) 0.0569(9) 0.6852(4) 0.122(3) Uani 0.594(11) 1 d D U P C 1
H65A H 0.7791 0.0252 0.7034 0.183 Uiso 0.594(11) 1 calc R . P C 1
H65B H 0.7783 0.0666 0.6716 0.183 Uiso 0.594(11) 1 calc R . P C 1
H65C H 0.7558 0.1077 0.6924 0.183 Uiso 0.594(11) 1 calc R . P C 1
C66 C 0.76068(14) 0.2729(3) 0.59492(12) 0.0637(12) Uani 1 1 d . . . . .
C67 C 0.80442(17) 0.2698(4) 0.59538(18) 0.0930(19) Uani 1 1 d . . . . .
C68 C 0.83108(19) 0.2327(5) 0.6269(2) 0.144(3) Uani 1 1 d . . . . .
H68A H 0.8333 0.2696 0.6441 0.216 Uiso 1 1 calc GR . . . .
H68B H 0.8582 0.2220 0.6266 0.216 Uiso 1 1 calc GR . . . .
H68C H 0.8188 0.1829 0.6301 0.216 Uiso 1 1 calc GR . . . .
C69 C 0.8195(2) 0.3522(5) 0.5909(3) 0.152(4) Uani 1 1 d . . . . .
H69A H 0.8026 0.3731 0.5702 0.228 Uiso 1 1 calc GR . . . .
H69B H 0.8478 0.3485 0.5923 0.228 Uiso 1 1 calc GR . . . .
H69C H 0.8180 0.3877 0.6075 0.228 Uiso 1 1 calc GR . . . .
C70 C 0.8046(3) 0.2138(6) 0.5690(3) 0.163(4) Uani 1 1 d . . . . .
H70A H 0.7847 0.2322 0.5489 0.245 Uiso 1 1 calc GR . . . .
H70B H 0.7974 0.1601 0.5734 0.245 Uiso 1 1 calc GR . . . .
H70C H 0.8317 0.2133 0.5678 0.245 Uiso 1 1 calc GR . . . .
C71 C 0.65694(14) 0.3107(3) 0.54115(11) 0.0574(11) Uani 1 1 d . . . . .
C72 C 0.6389(2) 0.3286(4) 0.50561(13) 0.0926(16) Uani 1 1 d . U . . .
C73 C 0.6718(3) 0.3763(6) 0.4984(2) 0.161(3) Uani 1 1 d . U . . .
H73A H 0.6760 0.4274 0.5093 0.241 Uiso 1 1 calc GR . . . .
H73B H 0.6630 0.3853 0.4756 0.241 Uiso 1 1 calc GR . . . .
H73C H 0.6973 0.3463 0.5056 0.241 Uiso 1 1 calc GR . . . .
C74 C 0.6291(3) 0.2549(5) 0.48545(17) 0.139(3) Uani 1 1 d . U . . .
H74A H 0.6526 0.2191 0.4922 0.208 Uiso 1 1 calc GR . . . .
H74B H 0.6227 0.2696 0.4633 0.208 Uiso 1 1 calc GR . . . .
H74C H 0.6057 0.2281 0.4876 0.208 Uiso 1 1 calc GR . . . .
C75 C 0.6022(3) 0.3823(6) 0.4981(2) 0.169(3) Uani 1 1 d . U . . .
H75A H 0.5818 0.3565 0.5047 0.253 Uiso 1 1 calc GR . . . .
H75B H 0.5908 0.3924 0.4754 0.253 Uiso 1 1 calc GR . . . .
H75C H 0.6105 0.4327 0.5094 0.253 Uiso 1 1 calc GR . . . .
C76 C 0.71074(15) 0.5537(3) 0.60539(14) 0.0669(13) Uani 1 1 d D . . . .
C77 C 0.72904(19) 0.6241(3) 0.59336(16) 0.116(2) Uani 1 1 d D U . . .
C84 C 0.73232(14) 0.4150(3) 0.67373(12) 0.0678(13) Uani 1 1 d D . . . .
C85 C 0.76660(19) 0.3924(4) 0.70476(14) 0.153(3) Uani 1 1 d D U . . .
C92 C 0.64589(13) 0.6252(2) 0.68817(10) 0.0485(10) Uani 1 1 d . . . . .
C93 C 0.66856(14) 0.6796(3) 0.71607(11) 0.0611(12) Uani 1 1 d . . . . .
C94 C 0.6916(3) 0.6242(4) 0.74309(16) 0.135(3) Uani 1 1 d . . . . .
H94A H 0.7085 0.6556 0.7612 0.203 Uiso 1 1 calc GR . . . .
H94B H 0.7089 0.5887 0.7364 0.203 Uiso 1 1 calc GR . . . .
H94C H 0.6722 0.5926 0.7490 0.203 Uiso 1 1 calc GR . . . .
C95 C 0.6388(2) 0.7322(4) 0.72488(16) 0.110(2) Uani 1 1 d . . . . .
H95A H 0.6258 0.7700 0.7078 0.165 Uiso 1 1 calc GR . . . .
H95B H 0.6536 0.7613 0.7443 0.165 Uiso 1 1 calc GR . . . .
H95C H 0.6179 0.6988 0.7281 0.165 Uiso 1 1 calc GR . . . .
C96 C 0.6993(2) 0.7325(4) 0.70770(15) 0.100(2) Uani 1 1 d . . . . .
H96A H 0.7183 0.6986 0.7021 0.151 Uiso 1 1 calc GR . . . .
H96B H 0.7145 0.7654 0.7259 0.151 Uiso 1 1 calc GR . . . .
H96C H 0.6846 0.7667 0.6898 0.151 Uiso 1 1 calc GR . . . .
C97 C 0.57462(14) 0.5516(2) 0.59952(10) 0.0484(10) Uani 1 1 d . . . . .
C98 C 0.54771(17) 0.5361(3) 0.56509(12) 0.0731(15) Uani 1 1 d . . . . .
C99 C 0.5457(2) 0.4437(3) 0.56259(15) 0.103(2) Uani 1 1 d . . . . .
H99A H 0.5731 0.4224 0.5675 0.155 Uiso 1 1 calc GR . . . .
H99B H 0.5285 0.4282 0.5411 0.155 Uiso 1 1 calc GR . . . .
H99C H 0.5342 0.4224 0.5776 0.155 Uiso 1 1 calc GR . . . .
C100 C 0.5046(2) 0.5708(5) 0.55695(17) 0.135(3) Uani 1 1 d . . . . .
H10D H 0.4931 0.5517 0.5723 0.203 Uiso 1 1 calc GR . . . .
H10E H 0.4872 0.5537 0.5357 0.203 Uiso 1 1 calc GR . . . .
H10F H 0.5061 0.6289 0.5577 0.203 Uiso 1 1 calc GR . . . .
C101 C 0.5669(3) 0.5687(5) 0.54202(15) 0.134(3) Uani 1 1 d . . . . .
H10G H 0.5701 0.6264 0.5446 0.201 Uiso 1 1 calc GR . . . .
H10H H 0.5492 0.5563 0.5203 0.201 Uiso 1 1 calc GR . . . .
H10I H 0.5935 0.5440 0.5465 0.201 Uiso 1 1 calc GR . . . .
C13 C 0.3784(3) 0.2093(6) 0.6775(3) 0.147(5) Uani 0.670(10) 1 d D U P D 1
H13A H 0.3599 0.2062 0.6891 0.221 Uiso 0.670(10) 1 calc R . P D 1
H13B H 0.3632 0.2254 0.6557 0.221 Uiso 0.670(10) 1 calc R . P D 1
H13C H 0.3908 0.1572 0.6776 0.221 Uiso 0.670(10) 1 calc R . P D 1
C15 C 0.3928(3) 0.3524(5) 0.6951(3) 0.131(4) Uani 0.670(10) 1 d D U P D 1
H15A H 0.4144 0.3910 0.7053 0.196 Uiso 0.670(10) 1 calc R . P D 1
H15B H 0.3766 0.3704 0.6738 0.196 Uiso 0.670(10) 1 calc R . P D 1
H15C H 0.3753 0.3473 0.7075 0.196 Uiso 0.670(10) 1 calc R . P D 1
C17 C 0.4386(3) 0.2429(8) 0.7268(2) 0.167(6) Uani 0.670(10) 1 d D U P D 1
H17A H 0.4598 0.2824 0.7367 0.251 Uiso 0.670(10) 1 calc R . P D 1
H17B H 0.4216 0.2366 0.7396 0.251 Uiso 0.670(10) 1 calc R . P D 1
H17C H 0.4512 0.1919 0.7255 0.251 Uiso 0.670(10) 1 calc R . P D 1
C21 C 0.3768(4) 0.2749(6) 0.5525(3) 0.168(6) Uani 0.685(9) 1 d D U P E 1
H21A H 0.3547 0.2910 0.5331 0.252 Uiso 0.685(9) 1 calc R . P E 1
H21B H 0.3928 0.2329 0.5476 0.252 Uiso 0.685(9) 1 calc R . P E 1
H21C H 0.3653 0.2551 0.5677 0.252 Uiso 0.685(9) 1 calc R . P E 1
C23 C 0.4232(3) 0.3768(8) 0.5430(2) 0.149(5) Uani 0.685(9) 1 d D U P E 1
H23A H 0.4407 0.4226 0.5520 0.224 Uiso 0.685(9) 1 calc R . P E 1
H23B H 0.4394 0.3343 0.5387 0.224 Uiso 0.685(9) 1 calc R . P E 1
H23C H 0.4015 0.3926 0.5233 0.224 Uiso 0.685(9) 1 calc R . P E 1
C25 C 0.3792(4) 0.4138(8) 0.5737(3) 0.161(5) Uani 0.685(9) 1 d D U P E 1
H25A H 0.3969 0.4594 0.5827 0.241 Uiso 0.685(9) 1 calc R . P E 1
H25B H 0.3574 0.4299 0.5542 0.241 Uiso 0.685(9) 1 calc R . P E 1
H25C H 0.3675 0.3948 0.5889 0.241 Uiso 0.685(9) 1 calc R . P E 1
C29 C 0.4139(3) -0.0937(5) 0.5823(3) 0.150(5) Uani 0.760(11) 1 d D U P F 1
H29A H 0.4394 -0.1225 0.5926 0.225 Uiso 0.760(11) 1 calc R . P F 1
H29B H 0.3909 -0.1299 0.5787 0.225 Uiso 0.760(11) 1 calc R . P F 1
H29C H 0.4133 -0.0724 0.5621 0.225 Uiso 0.760(11) 1 calc R . P F 1
C31 C 0.3709(2) 0.0221(5) 0.5880(3) 0.140(4) Uani 0.760(11) 1 d D U P F 1
H31A H 0.3695 0.0656 0.6019 0.209 Uiso 0.760(11) 1 calc R . P F 1
H31B H 0.3701 0.0438 0.5678 0.209 Uiso 0.760(11) 1 calc R . P F 1
H31C H 0.3477 -0.0136 0.5844 0.209 Uiso 0.760(11) 1 calc R . P F 1
C33 C 0.4141(4) -0.0560(7) 0.63644(19) 0.175(6) Uani 0.760(11) 1 d D U P F 1
H33A H 0.4121 -0.0114 0.6497 0.263 Uiso 0.760(11) 1 calc R . P F 1
H33B H 0.3919 -0.0935 0.6339 0.263 Uiso 0.760(11) 1 calc R . P F 1
H33C H 0.4402 -0.0830 0.6465 0.263 Uiso 0.760(11) 1 calc R . P F 1
C38 C 0.5263(3) -0.0025(8) 0.7200(3) 0.131(3) Uani 0.566(8) 1 d D U P G 1
H38A H 0.5071 0.0408 0.7185 0.197 Uiso 0.566(8) 1 calc R . P G 1
H38B H 0.5120 -0.0465 0.7064 0.197 Uiso 0.566(8) 1 calc R . P G 1
H38C H 0.5381 -0.0209 0.7418 0.197 Uiso 0.566(8) 1 calc R . P G 1
C40 C 0.5829(4) 0.0924(6) 0.7322(3) 0.136(3) Uani 0.566(8) 1 d D U P G 1
H40A H 0.5646 0.1369 0.7310 0.205 Uiso 0.566(8) 1 calc R . P G 1
H40B H 0.5933 0.0712 0.7537 0.205 Uiso 0.566(8) 1 calc R . P G 1
H40C H 0.6057 0.1107 0.7266 0.205 Uiso 0.566(8) 1 calc R . P G 1
C42 C 0.5893(4) -0.0405(7) 0.7119(3) 0.134(3) Uani 0.566(8) 1 d D U P G 1
H42A H 0.6112 -0.0222 0.7052 0.200 Uiso 0.566(8) 1 calc R . P G 1
H42B H 0.6009 -0.0588 0.7338 0.200 Uiso 0.566(8) 1 calc R . P G 1
H42C H 0.5748 -0.0844 0.6984 0.200 Uiso 0.566(8) 1 calc R . P G 1
C45 C 0.6078(3) -0.2253(6) 0.5943(3) 0.105(2) Uani 0.521(9) 1 d D U P H 1
H45A H 0.6094 -0.2820 0.5994 0.158 Uiso 0.521(9) 1 calc R . P H 1
H45B H 0.5991 -0.2187 0.5714 0.158 Uiso 0.521(9) 1 calc R . P H 1
H45C H 0.6345 -0.2008 0.6045 0.158 Uiso 0.521(9) 1 calc R . P H 1
C47 C 0.5353(2) -0.2261(5) 0.5915(3) 0.098(2) Uani 0.521(9) 1 d D U P H 1
H47A H 0.5158 -0.2001 0.5992 0.147 Uiso 0.521(9) 1 calc R . P H 1
H47B H 0.5257 -0.2220 0.5685 0.147 Uiso 0.521(9) 1 calc DR . P H 1
H47C H 0.5379 -0.2822 0.5977 0.147 Uiso 0.521(9) 1 calc R . P H 1
C49 C 0.5915(4) -0.1901(6) 0.64223(14) 0.106(2) Uani 0.521(9) 1 d D U P H 1
H49A H 0.5716 -0.1644 0.6495 0.159 Uiso 0.521(9) 1 calc R . P H 1
H49B H 0.5944 -0.2460 0.6487 0.159 Uiso 0.521(9) 1 calc R . P H 1
H49C H 0.6178 -0.1633 0.6515 0.159 Uiso 0.521(9) 1 calc R . P H 1
C78 C 0.7434(4) 0.6902(6) 0.6185(3) 0.150(3) Uani 0.600(7) 1 d D U P I 1
H78A H 0.7208 0.7062 0.6248 0.225 Uiso 0.600(7) 1 calc R . P I 1
H78B H 0.7658 0.6703 0.6370 0.225 Uiso 0.600(7) 1 calc R . P I 1
H78C H 0.7527 0.7361 0.6097 0.225 Uiso 0.600(7) 1 calc R . P I 1
C80 C 0.6929(3) 0.6542(7) 0.5646(3) 0.152(3) Uani 0.600(7) 1 d D U P I 1
H80A H 0.6708 0.6706 0.5713 0.228 Uiso 0.600(7) 1 calc R . P I 1
H80B H 0.7017 0.6996 0.5551 0.228 Uiso 0.600(7) 1 calc R . P I 1
H80C H 0.6835 0.6115 0.5489 0.228 Uiso 0.600(7) 1 calc R . P I 1
C82 C 0.7643(3) 0.5981(6) 0.5831(3) 0.143(3) Uani 0.600(7) 1 d D U P I 1
H82A H 0.7750 0.6445 0.5757 0.215 Uiso 0.600(7) 1 calc R . P I 1
H82B H 0.7859 0.5743 0.6011 0.215 Uiso 0.600(7) 1 calc R . P I 1
H82C H 0.7543 0.5591 0.5661 0.215 Uiso 0.600(7) 1 calc R . P I 1
C86 C 0.7878(3) 0.4701(6) 0.7197(3) 0.157(3) Uani 0.643(7) 1 d D U P J 1
H86A H 0.7676 0.5070 0.7221 0.235 Uiso 0.643(7) 1 calc R . P J 1
H86B H 0.8084 0.4587 0.7405 0.235 Uiso 0.643(7) 1 calc R . P J 1
H86C H 0.8008 0.4939 0.7062 0.235 Uiso 0.643(7) 1 calc R . P J 1
C88 C 0.7981(3) 0.3344(7) 0.7011(3) 0.155(3) Uani 0.643(7) 1 d D U P J 1
H88A H 0.7846 0.2849 0.6915 0.233 Uiso 0.643(7) 1 calc R . P J 1
H88B H 0.8111 0.3582 0.6875 0.233 Uiso 0.643(7) 1 calc R . P J 1
H88C H 0.8187 0.3230 0.7218 0.233 Uiso 0.643(7) 1 calc R . P J 1
C90 C 0.7461(3) 0.3554(8) 0.7261(3) 0.157(3) Uani 0.643(7) 1 d D U P J 1
H90A H 0.7261 0.3925 0.7284 0.235 Uiso 0.643(7) 1 calc R . P J 1
H90B H 0.7326 0.3059 0.7166 0.235 Uiso 0.643(7) 1 calc R . P J 1
H90C H 0.7668 0.3440 0.7469 0.235 Uiso 0.643(7) 1 calc R . P J 1
C14 C 0.3717(4) 0.3011(14) 0.6687(4) 0.153(8) Uani 0.330(10) 1 d D U P D 2
H14A H 0.3645 0.2684 0.6496 0.230 Uiso 0.330(10) 1 calc R . P D 2
H14B H 0.3501 0.2975 0.6774 0.230 Uiso 0.330(10) 1 calc R . P D 2
H14C H 0.3749 0.3565 0.6634 0.230 Uiso 0.330(10) 1 calc R . P D 2
C16 C 0.4238(8) 0.3217(11) 0.7236(3) 0.150(9) Uani 0.330(10) 1 d D U P D 2
H16A H 0.4264 0.3774 0.7184 0.225 Uiso 0.330(10) 1 calc R . P D 2
H16B H 0.4028 0.3169 0.7328 0.225 Uiso 0.330(10) 1 calc R . P D 2
H16C H 0.4498 0.3030 0.7388 0.225 Uiso 0.330(10) 1 calc R . P D 2
C18 C 0.4078(7) 0.1829(5) 0.7012(5) 0.112(7) Uani 0.330(10) 1 d D U P D 2
H18A H 0.4003 0.1512 0.6819 0.168 Uiso 0.330(10) 1 calc R . P D 2
H18B H 0.4338 0.1638 0.7164 0.168 Uiso 0.330(10) 1 calc R . P D 2
H18C H 0.3867 0.1777 0.7103 0.168 Uiso 0.330(10) 1 calc R . P D 2
C22 C 0.4041(8) 0.2959(12) 0.5384(3) 0.126(6) Uani 0.315(9) 1 d D U P E 2
H22A H 0.4282 0.3081 0.5335 0.190 Uiso 0.315(9) 1 calc R . P E 2
H22B H 0.4043 0.2395 0.5438 0.190 Uiso 0.315(9) 1 calc R . P E 2
H22C H 0.3796 0.3076 0.5201 0.190 Uiso 0.315(9) 1 calc R . P E 2
C24 C 0.4042(6) 0.4356(5) 0.5583(5) 0.119(5) Uani 0.315(9) 1 d D U P E 2
H24A H 0.4285 0.4477 0.5535 0.178 Uiso 0.315(9) 1 calc R . P E 2
H24B H 0.3798 0.4477 0.5399 0.178 Uiso 0.315(9) 1 calc R . P E 2
H24C H 0.4043 0.4677 0.5763 0.178 Uiso 0.315(9) 1 calc R . P E 2
C26 C 0.3662(4) 0.3272(15) 0.5742(5) 0.114(5) Uani 0.315(9) 1 d D U P E 2
H26A H 0.3664 0.2708 0.5794 0.170 Uiso 0.315(9) 1 calc R . P E 2
H26B H 0.3663 0.3593 0.5921 0.170 Uiso 0.315(9) 1 calc R . P E 2
H26C H 0.3418 0.3392 0.5558 0.170 Uiso 0.315(9) 1 calc R . P E 2
C30 C 0.3920(7) -0.0359(17) 0.56757(19) 0.130(9) Uani 0.240(11) 1 d D U P F 2
H30A H 0.4127 -0.0565 0.5599 0.196 Uiso 0.240(11) 1 calc R . P F 2
H30B H 0.3694 -0.0736 0.5624 0.196 Uiso 0.240(11) 1 calc R . P F 2
H30C H 0.3820 0.0153 0.5575 0.196 Uiso 0.240(11) 1 calc R . P F 2
C32 C 0.3789(5) 0.0080(13) 0.6165(6) 0.111(8) Uani 0.240(11) 1 d D U P F 2
H32A H 0.3914 0.0148 0.6394 0.166 Uiso 0.240(11) 1 calc R . P F 2
H32B H 0.3689 0.0593 0.6066 0.166 Uiso 0.240(11) 1 calc R . P F 2
H32C H 0.3563 -0.0295 0.6115 0.166 Uiso 0.240(11) 1 calc R . P F 2
C34 C 0.4288(6) -0.1037(8) 0.6201(6) 0.120(8) Uani 0.240(11) 1 d D U P F 2
H34A H 0.4490 -0.1235 0.6118 0.180 Uiso 0.240(11) 1 calc R . P F 2
H34B H 0.4418 -0.0950 0.6429 0.180 Uiso 0.240(11) 1 calc R . P F 2
H34C H 0.4070 -0.1429 0.6161 0.180 Uiso 0.240(11) 1 calc R . P F 2
C37 C 0.5380(5) -0.0519(6) 0.7055(3) 0.126(4) Uani 0.434(8) 1 d D U P G 2
H37A H 0.5086 -0.0433 0.6955 0.189 Uiso 0.434(8) 1 calc GR . P G 2
H37B H 0.5440 -0.0765 0.7262 0.189 Uiso 0.434(8) 1 calc GR . P G 2
H37C H 0.5471 -0.0870 0.6922 0.189 Uiso 0.434(8) 1 calc GR . P G 2
C39 C 0.5545(5) 0.0713(9) 0.7368(3) 0.136(4) Uani 0.434(8) 1 d D U P G 2
H39A H 0.5256 0.0827 0.7317 0.204 Uiso 0.434(8) 1 calc R . P G 2
H39B H 0.5645 0.0383 0.7558 0.204 Uiso 0.434(8) 1 calc R . P G 2
H39C H 0.5697 0.1212 0.7405 0.204 Uiso 0.434(8) 1 calc R . P G 2
C41 C 0.6050(3) 0.0105(11) 0.7179(4) 0.132(4) Uani 0.434(8) 1 d D U P G 2
H41A H 0.6091 -0.0178 0.7005 0.198 Uiso 0.434(8) 1 calc R . P G 2
H41B H 0.6200 0.0607 0.7218 0.198 Uiso 0.434(8) 1 calc R . P G 2
H41C H 0.6149 -0.0223 0.7370 0.198 Uiso 0.434(8) 1 calc R . P G 2
C46 C 0.5839(4) -0.2266(6) 0.5784(2) 0.099(2) Uani 0.479(9) 1 d D U P H 2
H46A H 0.6072 -0.2023 0.5750 0.148 Uiso 0.479(9) 1 calc R . P H 2
H46B H 0.5893 -0.2831 0.5832 0.148 Uiso 0.479(9) 1 calc R . P H 2
H46C H 0.5597 -0.2207 0.5592 0.148 Uiso 0.479(9) 1 calc R . P H 2
C48 C 0.5404(3) -0.2228(6) 0.6115(3) 0.103(2) Uani 0.479(9) 1 d D U P H 2
H48A H 0.5161 -0.2178 0.5923 0.154 Uiso 0.479(9) 1 calc R . P H 2
H48B H 0.5459 -0.2791 0.6167 0.154 Uiso 0.479(9) 1 calc R . P H 2
H48C H 0.5358 -0.1956 0.6289 0.154 Uiso 0.479(9) 1 calc R . P H 2
C50 C 0.6153(3) -0.1924(7) 0.6359(2) 0.110(2) Uani 0.479(9) 1 d D U P H 2
H50A H 0.6383 -0.1681 0.6321 0.165 Uiso 0.479(9) 1 calc R . P H 2
H50B H 0.6110 -0.1650 0.6534 0.165 Uiso 0.479(9) 1 calc R . P H 2
H50C H 0.6211 -0.2486 0.6412 0.165 Uiso 0.479(9) 1 calc R . P H 2
C79 C 0.7154(6) 0.7063(6) 0.6009(4) 0.148(3) Uani 0.400(7) 1 d D U P I 2
H79A H 0.7212 0.7103 0.6236 0.222 Uiso 0.400(7) 1 calc R . P I 2
H79B H 0.7303 0.7479 0.5945 0.222 Uiso 0.400(7) 1 calc R . P I 2
H79C H 0.6862 0.7128 0.5893 0.222 Uiso 0.400(7) 1 calc R . P I 2
C81 C 0.7202(6) 0.6165(10) 0.5577(2) 0.150(3) Uani 0.400(7) 1 d D U P I 2
H81A H 0.7290 0.5641 0.5533 0.224 Uiso 0.400(7) 1 calc R . P I 2
H81B H 0.6910 0.6227 0.5460 0.224 Uiso 0.400(7) 1 calc R . P I 2
H81C H 0.7350 0.6578 0.5512 0.224 Uiso 0.400(7) 1 calc R . P I 2
C83 C 0.7748(3) 0.6118(10) 0.6122(4) 0.148(3) Uani 0.400(7) 1 d D U P I 2
H83A H 0.7831 0.5595 0.6073 0.222 Uiso 0.400(7) 1 calc R . P I 2
H83B H 0.7904 0.6531 0.6065 0.222 Uiso 0.400(7) 1 calc R . P I 2
H83C H 0.7799 0.6149 0.6348 0.222 Uiso 0.400(7) 1 calc R . P I 2
C87 C 0.8056(4) 0.4223(13) 0.7008(4) 0.156(3) Uani 0.357(7) 1 d D U P J 2
H87A H 0.8071 0.4011 0.6812 0.234 Uiso 0.357(7) 1 calc R . P J 2
H87B H 0.8053 0.4805 0.7000 0.234 Uiso 0.357(7) 1 calc R . P J 2
H87C H 0.8293 0.4044 0.7187 0.234 Uiso 0.357(7) 1 calc R . P J 2
C89 C 0.7675(6) 0.3012(5) 0.7063(4) 0.155(3) Uani 0.357(7) 1 d D U P J 2
H89A H 0.7689 0.2798 0.6867 0.233 Uiso 0.357(7) 1 calc R . P J 2
H89B H 0.7914 0.2838 0.7242 0.233 Uiso 0.357(7) 1 calc R . P J 2
H89C H 0.7428 0.2818 0.7090 0.233 Uiso 0.357(7) 1 calc R . P J 2
C91 C 0.7644(6) 0.4258(12) 0.7355(3) 0.156(3) Uani 0.357(7) 1 d D U P J 2
H91A H 0.7879 0.4071 0.7534 0.234 Uiso 0.357(7) 1 calc R . P J 2
H91B H 0.7646 0.4839 0.7349 0.234 Uiso 0.357(7) 1 calc R . P J 2
H91C H 0.7393 0.4076 0.7379 0.234 Uiso 0.357(7) 1 calc R . P J 2
S1 S 0.6269(8) 0.240(2) 0.6608(6) 0.171(3) Uani 0.280(8) 1 d D U P K 1
O3 O 0.6670(6) 0.2716(15) 0.6789(6) 0.172(3) Uani 0.280(8) 1 d D U P K 1
O4 O 0.6064(7) 0.2173(19) 0.6821(6) 0.172(4) Uani 0.280(8) 1 d D U P K 1
O1 O 0.6583(7) 0.1964(14) 0.6711(6) 0.172(4) Uani 0.302(8) 1 d D U P L 2
O2 O 0.6144(7) 0.2782(14) 0.6871(5) 0.172(4) Uani 0.302(8) 1 d D U P L 2
O6 O 0.6009(8) 0.2733(14) 0.6344(5) 0.169(4) Uani 0.260(8) 1 d D U P M 3
O74 O 0.6303(11) 0.1820(13) 0.6765(6) 0.173(3) Uani 0.260(8) 1 d D U P M 3
S4 S 0.6300(10) 0.2625(12) 0.6653(6) 0.172(3) Uani 0.260(8) 1 d D U P M 3
S1A S 0.6194(7) 0.237(2) 0.6615(5) 0.172(3) Uani 0.302(8) 1 d D U P L 2
C5A C 0.4916(3) 0.7070(6) 0.6790(4) 0.113(2) Uani 0.620(10) 1 d D U P A 2
H5AA H 0.5126 0.7125 0.6697 0.169 Uiso 0.620(10) 1 calc R . P A 2
H5AB H 0.4736 0.7532 0.6733 0.169 Uiso 0.620(10) 1 calc R . P A 2
H5AC H 0.5046 0.7035 0.7020 0.169 Uiso 0.620(10) 1 calc R . P A 2
C4A C 0.4459(4) 0.6522(7) 0.6283(3) 0.112(3) Uani 0.620(10) 1 d D U P A 2
H4AA H 0.4675 0.6640 0.6202 0.167 Uiso 0.620(10) 1 calc R . P A 2
H4AB H 0.4298 0.6072 0.6166 0.167 Uiso 0.620(10) 1 calc R . P A 2
H4AC H 0.4284 0.6988 0.6256 0.167 Uiso 0.620(10) 1 calc R . P A 2
C3A C 0.4329(4) 0.6116(10) 0.6777(4) 0.111(3) Uani 0.620(10) 1 d D U P A 2
H3AA H 0.4173 0.6601 0.6771 0.167 Uiso 0.620(10) 1 calc R . P A 2
H3AB H 0.4150 0.5710 0.6643 0.167 Uiso 0.620(10) 1 calc R . P A 2
H3AC H 0.4446 0.5920 0.6994 0.167 Uiso 0.620(10) 1 calc R . P A 2
C8A C 0.5881(9) 0.3089(10) 0.7580(6) 0.112(6) Uani 0.306(9) 1 d D U P B 2
H8AA H 0.5596 0.2927 0.7480 0.169 Uiso 0.306(9) 1 calc R . P B 2
H8AB H 0.6047 0.2792 0.7485 0.169 Uiso 0.306(9) 1 calc R . P B 2
H8AC H 0.5976 0.2978 0.7806 0.169 Uiso 0.306(9) 1 calc R . P B 2
C10A C 0.6349(6) 0.4295(19) 0.7672(6) 0.118(6) Uani 0.306(9) 1 d D U P B 2
H10J H 0.6348 0.4866 0.7629 0.177 Uiso 0.306(9) 1 calc R . P B 2
H10K H 0.6453 0.4207 0.7900 0.177 Uiso 0.306(9) 1 calc R . P B 2
H10L H 0.6523 0.4020 0.7579 0.177 Uiso 0.306(9) 1 calc R . P B 2
C9A C 0.5688(9) 0.4522(17) 0.7682(6) 0.131(6) Uani 0.306(9) 1 d D U P B 2
H9AA H 0.5729 0.5078 0.7637 0.197 Uiso 0.306(9) 1 calc R . P B 2
H9AB H 0.5398 0.4397 0.7595 0.197 Uiso 0.306(9) 1 calc R . P B 2
H9AC H 0.5794 0.4438 0.7910 0.197 Uiso 0.306(9) 1 calc R . P B 2
C63A C 0.7591(5) -0.0217(13) 0.6562(4) 0.122(3) Uani 0.406(11) 1 d D U P C 2
H63D H 0.7683 0.0197 0.6453 0.183 Uiso 0.406(11) 1 calc R . P C 2
H63E H 0.7819 -0.0398 0.6747 0.183 Uiso 0.406(11) 1 calc R . P C 2
H63F H 0.7481 -0.0665 0.6419 0.183 Uiso 0.406(11) 1 calc R . P C 2
C65A C 0.7462(6) 0.0799(10) 0.6920(4) 0.110(4) Uani 0.406(11) 1 d D U P C 2
H65D H 0.7592 0.1183 0.6825 0.166 Uiso 0.406(11) 1 calc R . P C 2
H65E H 0.7259 0.1071 0.6983 0.166 Uiso 0.406(11) 1 calc R . P C 2
H65F H 0.7668 0.0558 0.7105 0.166 Uiso 0.406(11) 1 calc R . P C 2
C64A C 0.7062(7) -0.0416(12) 0.6846(6) 0.114(3) Uani 0.406(11) 1 d D U P C 2
H64D H 0.7278 -0.0645 0.7029 0.171 Uiso 0.406(11) 1 calc R . P C 2
H64E H 0.6874 -0.0114 0.6917 0.171 Uiso 0.406(11) 1 calc R . P C 2
H64F H 0.6914 -0.0843 0.6705 0.171 Uiso 0.406(11) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.913(2) . ?
Cr1 F8 1.919(2) . ?
Cr1 O7 1.946(3) . ?
Cr1 O9 1.963(3) . ?
Cr1 O36 1.954(3) . ?
Cr1 O38 1.962(3) . ?
Cr2 F1 1.905(2) . ?
Cr2 F2 1.908(2) . ?
Cr2 O8 1.957(3) . ?
Cr2 O10 1.947(3) . ?
Cr2 O11 1.956(3) . ?
Cr2 O13 1.966(3) . ?
Cr3 F2 1.910(2) . ?
Cr3 F3 1.911(2) . ?
Cr3 O12 1.950(3) . ?
Cr3 O14 1.955(3) . ?
Cr3 O15 1.948(3) . ?
Cr3 O17 1.958(4) . ?
Cr4 F3 1.919(2) . ?
Cr4 F4 1.923(2) . ?
Cr4 O16 1.950(4) . ?
Cr4 O18 1.952(3) . ?
Cr4 O19 1.942(3) . ?
Cr4 O21 1.948(3) . ?
Cr5 F4 1.921(2) . ?
Cr5 F5 1.913(2) . ?
Cr5 O20 1.949(3) . ?
Cr5 O22 1.946(3) . ?
Cr5 O23 1.956(3) . ?
Cr5 O25 1.966(3) . ?
Cr6 F5 1.908(2) . ?
Cr6 F6 1.910(2) . ?
Cr6 O24 1.951(3) . ?
Cr6 O26 1.951(3) . ?
Cr6 O27 1.959(3) . ?
Cr6 O29 1.964(3) . ?
Cr7 F6 1.911(2) . ?
Cr7 F7 1.903(2) . ?
Cr7 O28 1.953(3) . ?
Cr7 O30 1.957(3) . ?
Cr7 O31 1.955(3) . ?
Cr7 O33 1.948(3) . ?
Cr8 F7 1.914(2) . ?
Cr8 F8 1.924(2) . ?
Cr8 O32 1.951(3) . ?
Cr8 O34 1.958(3) . ?
Cr8 O35 1.956(3) . ?
Cr8 O37 1.951(3) . ?
O7 C1 1.250(5) . ?
O8 C1 1.251(5) . ?
O9 C6 1.265(5) . ?
O10 C6 1.246(5) . ?
O11 C11 1.243(5) . ?
O12 C11 1.235(6) . ?
O13 C19 1.240(5) . ?
O14 C19 1.254(6) . ?
O15 C27 1.238(6) . ?
O16 C27 1.225(6) . ?
O17 C35 1.252(6) . ?
O18 C35 1.247(6) . ?
O19 C43 1.247(6) . ?
O20 C43 1.248(6) . ?
O21 C51 1.252(6) . ?
O22 C51 1.245(5) . ?
O23 C56 1.243(6) . ?
O24 C56 1.250(6) . ?
O25 C61 1.224(6) . ?
O26 C61 1.262(6) . ?
O27 C66 1.245(5) . ?
O28 C66 1.253(5) . ?
O29 C71 1.248(5) . ?
O30 C71 1.250(5) . ?
O31 C76 1.250(6) . ?
O32 C76 1.251(6) . ?
O33 C84 1.256(6) . ?
O34 C84 1.254(6) . ?
O35 C92 1.253(5) . ?
O36 C92 1.259(5) . ?
O37 C97 1.256(5) . ?
O38 C97 1.262(5) . ?
C1 C2 1.510(6) . ?
C2 C3 1.550(15) . ?
C2 C4 1.510(15) . ?
C2 C5 1.565(15) . ?
C2 C5A 1.556(11) . ?
C2 C4A 1.632(12) . ?
C2 C3A 1.474(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.535(7) . ?
C7 C8 1.501(11) . ?
C7 C9 1.537(12) . ?
C7 C10 1.520(11) . ?
C7 C8A 1.507(16) . ?
C7 C10A 1.504(17) . ?
C7 C9A 1.540(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.528(4) . ?
C12 C13 1.527(4) . ?
C12 C15 1.529(4) . ?
C12 C17 1.529(4) . ?
C12 C14 1.528(4) . ?
C12 C16 1.528(4) . ?
C12 C18 1.528(4) . ?
C19 C20 1.525(4) . ?
C20 C21 1.525(4) . ?
C20 C23 1.525(4) . ?
C20 C25 1.525(4) . ?
C20 C22 1.525(4) . ?
C20 C24 1.524(4) . ?
C20 C26 1.525(4) . ?
C27 C28 1.531(4) . ?
C28 C29 1.530(4) . ?
C28 C31 1.531(4) . ?
C28 C33 1.531(4) . ?
C28 C30 1.531(4) . ?
C28 C32 1.531(4) . ?
C28 C34 1.531(4) . ?
C35 C36 1.506(4) . ?
C36 C38 1.505(4) . ?
C36 C40 1.507(4) . ?
C36 C42 1.505(4) . ?
C36 C37 1.507(4) . ?
C36 C39 1.504(4) . ?
C36 C41 1.506(4) . ?
C43 C44 1.522(4) . ?
C44 C45 1.520(4) . ?
C44 C47 1.523(4) . ?
C44 C49 1.523(4) . ?
C44 C46 1.523(4) . ?
C44 C48 1.520(4) . ?
C44 C50 1.521(4) . ?
C51 C52 1.534(7) . ?
C52 C53 1.553(10) . ?
C52 C54 1.521(9) . ?
C52 C55 1.520(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.509(7) . ?
C57 C58 1.490(12) . ?
C57 C59 1.510(12) . ?
C57 C60 1.424(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.530(7) . ?
C62 C63 1.569(12) . ?
C62 C64 1.561(12) . ?
C62 C65 1.474(12) . ?
C62 C63A 1.562(15) . ?
C62 C65A 1.563(15) . ?
C62 C64A 1.497(15) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.523(7) . ?
C67 C68 1.519(10) . ?
C67 C69 1.510(9) . ?
C67 C70 1.515(10) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.522(7) . ?
C72 C73 1.527(10) . ?
C72 C74 1.492(9) . ?
C72 C75 1.498(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.528(4) . ?
C77 C78 1.528(4) . ?
C77 C80 1.529(4) . ?
C77 C82 1.527(4) . ?
C77 C79 1.527(4) . ?
C77 C81 1.527(4) . ?
C77 C83 1.528(4) . ?
C84 C85 1.521(5) . ?
C85 C86 1.522(5) . ?
C85 C88 1.520(5) . ?
C85 C90 1.522(5) . ?
C85 C87 1.522(5) . ?
C85 C89 1.523(5) . ?
C85 C91 1.521(5) . ?
C92 C93 1.519(6) . ?
C93 C94 1.507(8) . ?
C93 C95 1.520(7) . ?
C93 C96 1.540(7) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.516(6) . ?
C98 C99 1.544(7) . ?
C98 C100 1.530(8) . ?
C98 C101 1.527(9) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.443(19) . ?
S1 O4 1.439(19) . ?
O1 S1A 1.441(19) . ?
O2 S1A 1.408(18) . ?
O6 S4 1.405(18) . ?
O74 S4 1.433(18) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.43(9) . . ?
F1 Cr1 O7 92.83(11) . . ?
F1 Cr1 O9 90.16(11) . . ?
F1 Cr1 O36 177.32(12) . . ?
F1 Cr1 O38 85.59(11) . . ?
F8 Cr1 O7 176.15(12) . . ?
F8 Cr1 O9 89.72(11) . . ?
F8 Cr1 O36 90.53(11) . . ?
F8 Cr1 O38 90.06(11) . . ?
O7 Cr1 O9 92.32(14) . . ?
O7 Cr1 O36 86.30(12) . . ?
O7 Cr1 O38 88.15(13) . . ?
O36 Cr1 O9 87.34(13) . . ?
O36 Cr1 O38 96.91(13) . . ?
O38 Cr1 O9 175.74(13) . . ?
F1 Cr2 F2 88.93(10) . . ?
F1 Cr2 O8 91.91(12) . . ?
F1 Cr2 O10 90.95(12) . . ?
F1 Cr2 O11 178.49(13) . . ?
F1 Cr2 O13 90.71(12) . . ?
F2 Cr2 O8 178.51(14) . . ?
F2 Cr2 O10 89.24(12) . . ?
F2 Cr2 O11 92.07(12) . . ?
F2 Cr2 O13 91.63(12) . . ?
O8 Cr2 O11 87.11(14) . . ?
O8 Cr2 O13 87.13(15) . . ?
O10 Cr2 O8 91.97(16) . . ?
O10 Cr2 O11 87.93(15) . . ?
O10 Cr2 O13 178.13(15) . . ?
O11 Cr2 O13 90.39(16) . . ?
F2 Cr3 F3 90.13(10) . . ?
F2 Cr3 O12 91.09(13) . . ?
F2 Cr3 O14 92.18(12) . . ?
F2 Cr3 O15 176.78(14) . . ?
F2 Cr3 O17 89.74(13) . . ?
F3 Cr3 O12 178.44(12) . . ?
F3 Cr3 O14 90.78(13) . . ?
F3 Cr3 O15 93.08(13) . . ?
F3 Cr3 O17 90.58(13) . . ?
O12 Cr3 O14 90.15(17) . . ?
O12 Cr3 O17 88.45(17) . . ?
O14 Cr3 O17 177.64(15) . . ?
O15 Cr3 O12 85.71(15) . . ?
O15 Cr3 O14 87.55(17) . . ?
O15 Cr3 O17 90.45(17) . . ?
F3 Cr4 F4 91.84(9) . . ?
F3 Cr4 O16 92.30(13) . . ?
F3 Cr4 O18 90.46(12) . . ?
F3 Cr4 O19 176.40(13) . . ?
F3 Cr4 O21 87.46(12) . . ?
F4 Cr4 O16 175.57(13) . . ?
F4 Cr4 O18 89.82(13) . . ?
F4 Cr4 O19 90.82(13) . . ?
F4 Cr4 O21 90.15(12) . . ?
O16 Cr4 O18 91.70(17) . . ?
O19 Cr4 O16 85.11(15) . . ?
O19 Cr4 O18 87.12(16) . . ?
O19 Cr4 O21 94.97(16) . . ?
O21 Cr4 O16 88.48(16) . . ?
O21 Cr4 O18 177.92(15) . . ?
F4 Cr5 O20 92.15(12) . . ?
F4 Cr5 O22 90.10(12) . . ?
F4 Cr5 O23 177.81(13) . . ?
F4 Cr5 O25 90.44(12) . . ?
F5 Cr5 F4 89.79(9) . . ?
F5 Cr5 O20 177.47(12) . . ?
F5 Cr5 O22 87.55(12) . . ?
F5 Cr5 O23 92.10(12) . . ?
F5 Cr5 O25 91.23(11) . . ?
O20 Cr5 O23 85.99(14) . . ?
O20 Cr5 O25 87.12(14) . . ?
O22 Cr5 O20 94.08(14) . . ?
O22 Cr5 O23 88.87(15) . . ?
O22 Cr5 O25 178.66(14) . . ?
O23 Cr5 O25 90.62(15) . . ?
F5 Cr6 F6 89.57(10) . . ?
F5 Cr6 O24 93.13(13) . . ?
F5 Cr6 O26 91.35(12) . . ?
F5 Cr6 O27 179.27(14) . . ?
F5 Cr6 O29 89.65(12) . . ?
F6 Cr6 O24 177.29(13) . . ?
F6 Cr6 O26 90.57(12) . . ?
F6 Cr6 O27 90.25(12) . . ?
F6 Cr6 O29 92.08(11) . . ?
O24 Cr6 O26 89.19(16) . . ?
O24 Cr6 O27 87.05(15) . . ?
O24 Cr6 O29 88.11(15) . . ?
O26 Cr6 O27 87.95(15) . . ?
O26 Cr6 O29 177.18(14) . . ?
O27 Cr6 O29 91.07(15) . . ?
F6 Cr7 O28 92.43(11) . . ?
F6 Cr7 O30 91.00(12) . . ?
F6 Cr7 O31 178.13(13) . . ?
F6 Cr7 O33 89.29(12) . . ?
F7 Cr7 F6 89.27(10) . . ?
F7 Cr7 O28 177.84(12) . . ?
F7 Cr7 O30 90.51(12) . . ?
F7 Cr7 O31 91.83(12) . . ?
F7 Cr7 O33 91.12(11) . . ?
O28 Cr7 O30 90.80(14) . . ?
O28 Cr7 O31 86.50(13) . . ?
O31 Cr7 O30 87.48(15) . . ?
O33 Cr7 O28 87.56(14) . . ?
O33 Cr7 O30 178.34(14) . . ?
O33 Cr7 O31 92.20(15) . . ?
F7 Cr8 F8 89.54(9) . . ?
F7 Cr8 O32 93.60(12) . . ?
F7 Cr8 O34 90.15(12) . . ?
F7 Cr8 O35 177.54(13) . . ?
F7 Cr8 O37 85.57(11) . . ?
F8 Cr8 O32 176.24(12) . . ?
F8 Cr8 O34 90.46(12) . . ?
F8 Cr8 O35 90.58(11) . . ?
F8 Cr8 O37 90.45(11) . . ?
O32 Cr8 O34 91.60(15) . . ?
O32 Cr8 O35 86.38(13) . . ?
O32 Cr8 O37 87.73(14) . . ?
O35 Cr8 O34 87.39(14) . . ?
O37 Cr8 O34 175.61(13) . . ?
O37 Cr8 O35 96.89(13) . . ?
Cr2 F1 Cr1 124.98(12) . . ?
Cr2 F2 Cr3 124.51(12) . . ?
Cr3 F3 Cr4 124.20(11) . . ?
Cr5 F4 Cr4 124.29(12) . . ?
Cr6 F5 Cr5 124.11(11) . . ?
Cr6 F6 Cr7 123.83(12) . . ?
Cr7 F7 Cr8 123.91(11) . . ?
Cr1 F8 Cr8 124.58(11) . . ?
C1 O7 Cr1 134.9(3) . . ?
C1 O8 Cr2 133.5(3) . . ?
C6 O9 Cr1 132.1(3) . . ?
C6 O10 Cr2 135.0(3) . . ?
C11 O11 Cr2 135.0(3) . . ?
C11 O12 Cr3 134.9(3) . . ?
C19 O13 Cr2 133.5(3) . . ?
C19 O14 Cr3 135.5(3) . . ?
C27 O15 Cr3 134.4(3) . . ?
C27 O16 Cr4 135.5(3) . . ?
C35 O17 Cr3 134.7(3) . . ?
C35 O18 Cr4 134.5(3) . . ?
C43 O19 Cr4 135.1(3) . . ?
C43 O20 Cr5 133.6(3) . . ?
C51 O21 Cr4 133.5(3) . . ?
C51 O22 Cr5 133.3(3) . . ?
C56 O23 Cr5 132.6(3) . . ?
C56 O24 Cr6 135.7(3) . . ?
C61 O25 Cr5 135.8(3) . . ?
C61 O26 Cr6 131.6(3) . . ?
C66 O27 Cr6 130.6(3) . . ?
C66 O28 Cr7 134.4(3) . . ?
C71 O29 Cr6 135.6(3) . . ?
C71 O30 Cr7 129.6(3) . . ?
C76 O31 Cr7 131.7(3) . . ?
C76 O32 Cr8 134.1(3) . . ?
C84 O33 Cr7 135.1(3) . . ?
C84 O34 Cr8 131.0(3) . . ?
C92 O35 Cr8 133.8(3) . . ?
C92 O36 Cr1 134.3(3) . . ?
C97 O37 Cr8 131.1(3) . . ?
C97 O38 Cr1 131.0(3) . . ?
O7 C1 O8 125.8(4) . . ?
O7 C1 C2 117.5(4) . . ?
O8 C1 C2 116.8(4) . . ?
C1 C2 C3 107.7(12) . . ?
C1 C2 C4 113.6(9) . . ?
C1 C2 C5 104.0(8) . . ?
C1 C2 C5A 111.5(6) . . ?
C1 C2 C4A 101.5(6) . . ?
C3 C2 C5 108.5(13) . . ?
C4 C2 C3 109.8(16) . . ?
C4 C2 C5 112.8(11) . . ?
C5A C2 C4A 99.9(8) . . ?
C3A C2 C1 116.1(8) . . ?
C3A C2 C5A 116.7(8) . . ?
C3A C2 C4A 108.6(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 115.9(5) . . ?
O10 C6 O9 126.4(4) . . ?
O10 C6 C7 117.7(5) . . ?
C6 C7 C9A 101.2(11) . . ?
C8 C7 C6 111.6(6) . . ?
C8 C7 C9 109.5(8) . . ?
C8 C7 C10 115.9(9) . . ?
C9 C7 C6 108.9(6) . . ?
C10 C7 C6 107.5(6) . . ?
C10 C7 C9 103.0(9) . . ?
C8A C7 C6 110.1(10) . . ?
C8A C7 C10A 114.3(16) . . ?
C8A C7 C9A 115.0(17) . . ?
C10A C7 C6 113.9(11) . . ?
C10A C7 C9A 101.5(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 117.3(4) . . ?
O12 C11 O11 124.9(4) . . ?
O12 C11 C12 117.7(4) . . ?
C11 C12 C15 111.3(5) . . ?
C11 C12 C17 104.8(6) . . ?
C13 C12 C11 110.3(5) . . ?
C13 C12 C15 110.2(3) . . ?
C13 C12 C17 110.2(3) . . ?
C17 C12 C15 109.9(3) . . ?
C14 C12 C11 102.5(8) . . ?
C16 C12 C11 114.9(9) . . ?
C16 C12 C14 110.2(3) . . ?
C16 C12 C18 110.1(3) . . ?
C18 C12 C11 108.8(7) . . ?
C18 C12 C14 110.1(3) . . ?
O13 C19 O14 125.0(4) . . ?
O13 C19 C20 118.5(4) . . ?
O14 C19 C20 116.5(4) . . ?
C19 C20 C23 107.0(5) . . ?
C19 C20 C25 108.8(6) . . ?
C19 C20 C22 112.1(9) . . ?
C21 C20 C19 111.8(6) . . ?
C21 C20 C23 109.6(5) . . ?
C21 C20 C25 109.9(9) . . ?
C25 C20 C23 109.7(5) . . ?
C24 C20 C19 112.4(8) . . ?
C24 C20 C22 109.8(5) . . ?
C26 C20 C19 103.5(8) . . ?
C26 C20 C22 109.0(14) . . ?
C26 C20 C24 109.8(5) . . ?
O15 C27 C28 117.0(5) . . ?
O16 C27 O15 125.7(4) . . ?
O16 C27 C28 117.2(4) . . ?
C29 C28 C27 110.4(5) . . ?
C29 C28 C31 110.6(3) . . ?
C29 C28 C33 110.6(3) . . ?
C31 C28 C27 108.4(5) . . ?
C31 C28 C33 110.6(3) . . ?
C33 C28 C27 106.1(5) . . ?
C30 C28 C27 106.1(10) . . ?
C30 C28 C34 110.5(3) . . ?
C32 C28 C27 112.0(8) . . ?
C32 C28 C30 110.6(3) . . ?
C32 C28 C34 110.5(3) . . ?
C34 C28 C27 107.0(8) . . ?
O17 C35 C36 116.9(5) . . ?
O18 C35 O17 125.4(4) . . ?
O18 C35 C36 117.6(5) . . ?
C35 C36 C40 107.7(6) . . ?
C35 C36 C37 102.8(6) . . ?
C38 C36 C35 109.1(6) . . ?
C38 C36 C40 107.9(3) . . ?
C42 C36 C35 115.4(6) . . ?
C42 C36 C38 108.5(3) . . ?
C42 C36 C40 108.0(3) . . ?
C39 C36 C35 117.1(7) . . ?
C39 C36 C37 108.2(3) . . ?
C39 C36 C41 108.4(3) . . ?
C41 C36 C35 111.9(7) . . ?
C41 C36 C37 107.9(3) . . ?
O19 C43 O20 124.8(4) . . ?
O19 C43 C44 117.3(4) . . ?
O20 C43 C44 117.9(4) . . ?
C43 C44 C47 109.4(5) . . ?
C43 C44 C49 104.0(5) . . ?
C43 C44 C46 108.4(5) . . ?
C45 C44 C43 113.7(5) . . ?
C45 C44 C47 110.0(3) . . ?
C45 C44 C49 110.2(3) . . ?
C49 C44 C47 109.4(3) . . ?
C48 C44 C43 113.6(6) . . ?
C48 C44 C46 109.9(3) . . ?
C48 C44 C50 110.4(3) . . ?
C50 C44 C43 104.8(5) . . ?
C50 C44 C46 109.6(3) . . ?
O21 C51 C52 116.8(5) . . ?
O22 C51 O21 125.3(4) . . ?
O22 C51 C52 117.8(5) . . ?
C51 C52 C53 109.5(5) . . ?
C54 C52 C51 103.6(5) . . ?
C54 C52 C53 111.6(7) . . ?
C54 C52 C55 111.4(7) . . ?
C55 C52 C51 110.9(6) . . ?
C55 C52 C53 109.7(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.1(4) . . ?
O23 C56 C57 116.9(5) . . ?
O24 C56 C57 118.0(5) . . ?
C56 C57 C59 108.0(6) . . ?
C58 C57 C56 106.5(6) . . ?
C58 C57 C59 101.8(8) . . ?
C60 C57 C56 114.6(6) . . ?
C60 C57 C58 114.8(8) . . ?
C60 C57 C59 110.2(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 126.2(4) . . ?
O25 C61 C62 117.4(5) . . ?
O26 C61 C62 116.4(5) . . ?
C61 C62 C63 105.7(6) . . ?
C61 C62 C64 105.2(7) . . ?
C61 C62 C63A 104.1(8) . . ?
C61 C62 C65A 107.2(8) . . ?
C64 C62 C63 103.6(8) . . ?
C65 C62 C61 116.2(7) . . ?
C65 C62 C63 112.7(9) . . ?
C65 C62 C64 112.3(11) . . ?
C65A C62 C63A 105.5(11) . . ?
C64A C62 C61 117.0(10) . . ?
C64A C62 C63A 118.0(11) . . ?
C64A C62 C65A 104.1(14) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.6(4) . . ?
O27 C66 C67 116.2(4) . . ?
O28 C66 C67 118.1(4) . . ?
C68 C67 C66 107.3(5) . . ?
C68 C67 C69 111.6(7) . . ?
C68 C67 C70 107.9(7) . . ?
C69 C67 C66 111.5(5) . . ?
C69 C67 C70 110.8(7) . . ?
C70 C67 C66 107.5(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.6(4) . . ?
O29 C71 C72 117.3(4) . . ?
O30 C71 C72 117.0(4) . . ?
C71 C72 C73 105.7(6) . . ?
C74 C72 C71 113.2(5) . . ?
C74 C72 C73 108.8(6) . . ?
C74 C72 C75 111.5(7) . . ?
C75 C72 C71 110.3(5) . . ?
C75 C72 C73 106.9(7) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 117.2(4) . . ?
O32 C76 O31 125.8(4) . . ?
O32 C76 C77 117.0(4) . . ?
C76 C77 C78 110.9(6) . . ?
C76 C77 C80 103.3(6) . . ?
C76 C77 C83 100.8(7) . . ?
C78 C77 C80 109.9(3) . . ?
C82 C77 C76 112.2(6) . . ?
C82 C77 C78 110.2(3) . . ?
C82 C77 C80 110.1(3) . . ?
C79 C77 C76 114.0(7) . . ?
C79 C77 C81 110.3(3) . . ?
C79 C77 C83 110.2(3) . . ?
C81 C77 C76 111.0(7) . . ?
C81 C77 C83 110.1(3) . . ?
O33 C84 C85 116.8(5) . . ?
O34 C84 O33 125.6(4) . . ?
O34 C84 C85 117.5(5) . . ?
C84 C85 C87 104.6(8) . . ?
C84 C85 C89 106.5(8) . . ?
C86 C85 C84 106.9(6) . . ?
C86 C85 C90 109.3(3) . . ?
C88 C85 C84 114.6(6) . . ?
C88 C85 C86 109.6(3) . . ?
C88 C85 C90 109.7(3) . . ?
C90 C85 C84 106.7(7) . . ?
C87 C85 C89 109.1(4) . . ?
C91 C85 C84 117.6(8) . . ?
C91 C85 C87 109.3(4) . . ?
C91 C85 C89 109.3(4) . . ?
O35 C92 O36 124.5(4) . . ?
O35 C92 C93 117.4(4) . . ?
O36 C92 C93 118.1(4) . . ?
C92 C93 C95 111.1(4) . . ?
C92 C93 C96 109.9(4) . . ?
C94 C93 C92 105.5(4) . . ?
C94 C93 C95 110.9(6) . . ?
C94 C93 C96 109.5(5) . . ?
C95 C93 C96 109.9(5) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 123.8(4) . . ?
O37 C97 C98 118.1(4) . . ?
O38 C97 C98 118.0(4) . . ?
C97 C98 C99 103.9(4) . . ?
C97 C98 C100 111.8(5) . . ?
C97 C98 C101 111.9(5) . . ?
C100 C98 C99 110.1(5) . . ?
C101 C98 C99 109.0(5) . . ?
C101 C98 C100 109.9(6) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 109.7(15) . . ?
O6 S4 O74 112.3(15) . . ?
O2 S1A O1 111.6(16) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.791
_oxdiff_exptl_absorpt_empirical_full_min 0.676
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw224
_database_code_depnum_ccdc_archive 'CCDC 1920761'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.86(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.73 S0.87'
_chemical_formula_weight         2241.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8086(10)
_cell_length_b                   16.4934(3)
_cell_length_c                   44.0632(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.439(3)
_cell_angle_gamma                90
_cell_volume                     23546.8(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15927
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7040
_cell_measurement_theta_min      1.5500
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9374
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            61472
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.565
_diffrn_ambient_temperature      149.8(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -27.00   1.00    5.00    --   19.90  40.00-150.00   43
  2  ω    -23.00  63.00   1.00    5.00    --   19.90  40.00-150.00   86
  3  ω    -41.00 -14.00   1.00    5.00    --   19.90   0.00-180.00   27
  4  ω    -62.00  95.00   1.00    5.00    --   19.90  60.00-120.00  157
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17850
_reflns_number_total             24044
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         24044
_refine_ls_number_restraints     741
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+29.4994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1245
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 O74-O6
 2.4 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 H53B-H47B_$1
 -2 with sigma of 0.001
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.02
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.004
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.004
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.004
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
6.a Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C),
 C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C86(H86A,
 H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,H79C), C81(H81A,H81B,
 H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C91(H91A,
 H91B,H91C)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F),
 C101(H10G,H10H,H10I), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57533(2) 0.51884(2) 0.66396(2) 0.02070(10) Uani 1 1 d . . . . .
Cr2 Cr 0.49874(2) 0.38813(3) 0.65963(2) 0.02665(11) Uani 1 1 d . . . . .
Cr3 Cr 0.48130(2) 0.19202(3) 0.63709(2) 0.02806(11) Uani 1 1 d . . . . .
Cr4 Cr 0.53209(2) 0.05175(2) 0.61029(2) 0.02605(11) Uani 1 1 d . . . . .
Cr5 Cr 0.61268(2) 0.04891(2) 0.58434(2) 0.02247(10) Uani 1 1 d . . . . .
Cr6 Cr 0.68932(2) 0.18001(2) 0.59064(2) 0.02339(10) Uani 1 1 d . . . . .
Cr7 Cr 0.69849(2) 0.38084(2) 0.60366(2) 0.02223(10) Uani 1 1 d . . . . .
Cr8 Cr 0.66021(2) 0.51292(2) 0.64317(2) 0.02184(10) Uani 1 1 d . . . . .
F1 F 0.54051(5) 0.42823(8) 0.64527(4) 0.0247(3) Uani 1 1 d . . . . .
F2 F 0.51698(5) 0.28081(8) 0.65599(4) 0.0249(3) Uani 1 1 d . . . . .
F3 F 0.51576(5) 0.16127(8) 0.61383(4) 0.0247(3) Uani 1 1 d . . . . .
F4 F 0.58595(5) 0.08581(9) 0.61313(4) 0.0253(3) Uani 1 1 d . . . . .
F5 F 0.63327(5) 0.15604(8) 0.58401(4) 0.0234(3) Uani 1 1 d . . . . .
F6 F 0.68531(5) 0.27468(8) 0.61417(4) 0.0251(3) Uani 1 1 d . . . . .
F7 F 0.65446(5) 0.42175(8) 0.61500(4) 0.0228(3) Uani 1 1 d . . . . .
F8 F 0.62135(5) 0.46370(8) 0.65921(4) 0.0232(3) Uani 1 1 d . . . . .
O7 O 0.53029(6) 0.58187(11) 0.66786(5) 0.0310(5) Uani 1 1 d . . . . .
O8 O 0.47859(7) 0.49703(12) 0.66274(7) 0.0448(6) Uani 1 1 d . . . . .
O9 O 0.58939(6) 0.47225(12) 0.70736(5) 0.0305(5) Uani 1 1 d . . . . .
O10 O 0.53676(7) 0.39146(12) 0.70488(5) 0.0341(5) Uani 1 1 d . . . . .
O11 O 0.45650(7) 0.34890(13) 0.67524(6) 0.0440(6) Uani 1 1 d . . . . .
O12 O 0.44582(8) 0.22009(13) 0.66108(7) 0.0505(7) Uani 1 1 d . . . . .
O13 O 0.45921(7) 0.38646(12) 0.61477(6) 0.0419(6) Uani 1 1 d . . . . .
O14 O 0.44733(7) 0.25779(13) 0.60021(6) 0.0430(6) Uani 1 1 d . . . . .
O15 O 0.44253(8) 0.10404(13) 0.61848(7) 0.0539(7) Uani 1 1 d . . . . .
O16 O 0.47851(8) 0.00854(12) 0.60628(6) 0.0425(6) Uani 1 1 d . . . . .
O17 O 0.51292(8) 0.12372(12) 0.67380(5) 0.0408(6) Uani 1 1 d . . . . .
O18 O 0.55175(7) 0.04050(13) 0.65749(5) 0.0403(6) Uani 1 1 d . . . . .
O19 O 0.54729(8) -0.06093(11) 0.60853(6) 0.0426(6) Uani 1 1 d . . . . .
O20 O 0.59410(7) -0.06209(11) 0.58484(5) 0.0313(5) Uani 1 1 d . . . . .
O21 O 0.51142(6) 0.06758(12) 0.56338(5) 0.0324(5) Uani 1 1 d . . . . .
O22 O 0.56449(6) 0.08061(11) 0.54680(5) 0.0282(4) Uani 1 1 d . . . . .
O23 O 0.63858(7) 0.00964(11) 0.55453(5) 0.0318(5) Uani 1 1 d . . . . .
O24 O 0.69564(7) 0.08423(11) 0.56685(5) 0.0335(5) Uani 1 1 d . . . . .
O25 O 0.66176(7) 0.01951(11) 0.62205(5) 0.0314(5) Uani 1 1 d . . . . .
O26 O 0.70883(6) 0.11762(11) 0.63090(5) 0.0312(5) Uani 1 1 d . . . . .
O27 O 0.74650(6) 0.20581(11) 0.59781(5) 0.0322(5) Uani 1 1 d . . . . .
O28 O 0.74494(6) 0.34106(11) 0.59320(5) 0.0308(5) Uani 1 1 d . . . . .
O29 O 0.67022(6) 0.23807(11) 0.54896(5) 0.0285(4) Uani 1 1 d . . . . .
O30 O 0.66096(6) 0.36813(11) 0.55852(5) 0.0297(5) Uani 1 1 d . . . . .
O31 O 0.71167(7) 0.48849(11) 0.59185(5) 0.0332(5) Uani 1 1 d . . . . .
O32 O 0.69803(7) 0.56949(11) 0.62714(5) 0.0339(5) Uani 1 1 d . . . . .
O33 O 0.73701(6) 0.39232(11) 0.64866(5) 0.0303(5) Uani 1 1 d . . . . .
O34 O 0.70546(7) 0.45860(13) 0.67722(5) 0.0351(5) Uani 1 1 d . . . . .
O35 O 0.66774(6) 0.60346(11) 0.67310(5) 0.0304(5) Uani 1 1 d . . . . .
O36 O 0.61073(6) 0.61007(11) 0.68496(5) 0.0279(4) Uani 1 1 d . . . . .
O37 O 0.61502(6) 0.55998(11) 0.60653(5) 0.0264(4) Uani 1 1 d . . . . .
O38 O 0.55873(6) 0.55804(11) 0.61905(5) 0.0259(4) Uani 1 1 d . . . . .
C1 C 0.49397(9) 0.56632(17) 0.66511(7) 0.0291(6) Uani 1 1 d . . . . .
C2 C 0.46617(11) 0.63833(19) 0.66375(10) 0.0465(9) Uani 1 1 d . . . . .
C3 C 0.42995(14) 0.6129(3) 0.67292(12) 0.0713(14) Uani 1 1 d . U . . .
H3A H 0.4129 0.5737 0.6569 0.107 Uiso 1 1 calc GR . . . .
H3B H 0.4133 0.6606 0.6732 0.107 Uiso 1 1 calc GR . . . .
H3C H 0.4402 0.5878 0.6946 0.107 Uiso 1 1 calc GR . . . .
C4 C 0.44986(15) 0.6661(3) 0.62788(13) 0.0807(16) Uani 1 1 d . U . . .
H4A H 0.4732 0.6803 0.6215 0.121 Uiso 1 1 calc GR . . . .
H4B H 0.4320 0.7136 0.6254 0.121 Uiso 1 1 calc GR . . . .
H4C H 0.4340 0.6221 0.6140 0.121 Uiso 1 1 calc GR . . . .
C5 C 0.49062(17) 0.7068(3) 0.68421(19) 0.127(3) Uani 1 1 d . U . . .
H5A H 0.4992 0.6925 0.7073 0.191 Uiso 1 1 calc GR . . . .
H5B H 0.4735 0.7558 0.6799 0.191 Uiso 1 1 calc GR . . . .
H5C H 0.5151 0.7169 0.6788 0.191 Uiso 1 1 calc GR . . . .
C6 C 0.57136(10) 0.42302(16) 0.71960(7) 0.0284(6) Uani 1 1 d . . . . .
C7 C 0.59361(12) 0.4017(2) 0.75521(8) 0.0443(8) Uani 1 1 d . . . . .
C8 C 0.56775(16) 0.3471(3) 0.76779(10) 0.0808(15) Uani 1 1 d . . . . .
H8A H 0.5408 0.3724 0.7636 0.121 Uiso 1 1 calc GR . . . .
H8B H 0.5819 0.3389 0.7913 0.121 Uiso 1 1 calc GR . . . .
H8C H 0.5638 0.2947 0.7566 0.121 Uiso 1 1 calc GR . . . .
C9 C 0.60306(19) 0.4801(3) 0.77491(11) 0.0899(18) Uani 1 1 d . . . . .
H9A H 0.6203 0.5151 0.7671 0.135 Uiso 1 1 calc GR . . . .
H9B H 0.6178 0.4676 0.7980 0.135 Uiso 1 1 calc GR . . . .
H9C H 0.5772 0.5081 0.7722 0.135 Uiso 1 1 calc GR . . . .
C10 C 0.63449(15) 0.3616(4) 0.75855(12) 0.0919(17) Uani 1 1 d . . . . .
H10A H 0.6291 0.3107 0.7462 0.138 Uiso 1 1 calc GR . . . .
H10B H 0.6503 0.3503 0.7816 0.138 Uiso 1 1 calc GR . . . .
H10C H 0.6503 0.3981 0.7500 0.138 Uiso 1 1 calc GR . . . .
C11 C 0.43974(9) 0.28204(18) 0.67469(7) 0.0308(7) Uani 1 1 d D . . . .
C12 C 0.41076(10) 0.27602(17) 0.69321(8) 0.0557(10) Uani 1 1 d D U . . .
C19 C 0.44010(9) 0.33203(18) 0.59543(7) 0.0302(7) Uani 1 1 d D . . . .
C20 C 0.40529(9) 0.35635(19) 0.56446(7) 0.0477(8) Uani 1 1 d D U . . .
C27 C 0.44687(10) 0.03507(17) 0.60934(7) 0.0320(7) Uani 1 1 d D . . . .
C28 C 0.41095(9) -0.02372(17) 0.60293(8) 0.0543(10) Uani 1 1 d D U . . .
C35 C 0.53985(10) 0.06991(17) 0.67867(7) 0.0320(7) Uani 1 1 d D . . . .
C36 C 0.55920(9) 0.03894(19) 0.71358(7) 0.0612(9) Uani 1 1 d D U . . .
C43 C 0.57276(10) -0.09569(14) 0.59895(7) 0.0310(7) Uani 1 1 d D . . . .
C44 C 0.57956(8) -0.18591(13) 0.60604(6) 0.0419(8) Uani 1 1 d D U . . .
C51 C 0.52757(9) 0.09087(16) 0.54359(7) 0.0270(6) Uani 1 1 d . . . . .
C52 C 0.50016(11) 0.1391(2) 0.51426(8) 0.0409(8) Uani 1 1 d . . . . .
C53 C 0.51359(14) 0.1264(3) 0.48535(9) 0.0602(11) Uani 1 1 d . . . . .
H53A H 0.5429 0.1401 0.4917 0.090 Uiso 1 1 calc GR . . . .
H53B H 0.4972 0.1613 0.4673 0.090 Uiso 1 1 calc DGR . . . .
H53C H 0.5093 0.0695 0.4785 0.090 Uiso 1 1 calc GR . . . .
C54 C 0.50749(16) 0.2274(2) 0.52582(11) 0.0714(13) Uani 1 1 d . . . . .
H54A H 0.5008 0.2340 0.5454 0.107 Uiso 1 1 calc GR . . . .
H54B H 0.4899 0.2632 0.5086 0.107 Uiso 1 1 calc GR . . . .
H54C H 0.5365 0.2415 0.5308 0.107 Uiso 1 1 calc GR . . . .
C55 C 0.45486(12) 0.1163(3) 0.50517(11) 0.0668(12) Uani 1 1 d . . . . .
H55A H 0.4509 0.0592 0.4985 0.100 Uiso 1 1 calc GR . . . .
H55B H 0.4378 0.1505 0.4871 0.100 Uiso 1 1 calc GR . . . .
H55C H 0.4468 0.1244 0.5240 0.100 Uiso 1 1 calc GR . . . .
C56 C 0.67284(10) 0.02649(17) 0.55277(7) 0.0303(7) Uani 1 1 d . . . . .
C57 C 0.68869(12) -0.0280(2) 0.53184(10) 0.0458(9) Uani 1 1 d . . . . .
C58 C 0.73019(17) -0.0610(3) 0.55376(14) 0.101(2) Uani 1 1 d . . . . .
H58A H 0.7486 -0.0159 0.5642 0.151 Uiso 1 1 calc GR . . . .
H58B H 0.7423 -0.0929 0.5407 0.151 Uiso 1 1 calc GR . . . .
H58C H 0.7265 -0.0956 0.5706 0.151 Uiso 1 1 calc GR . . . .
C59 C 0.69648(17) 0.0257(3) 0.50644(12) 0.0825(16) Uani 1 1 d . . . . .
H59A H 0.7068 -0.0077 0.4926 0.124 Uiso 1 1 calc GR . . . .
H59B H 0.7170 0.0671 0.5175 0.124 Uiso 1 1 calc GR . . . .
H59C H 0.6707 0.0520 0.4929 0.124 Uiso 1 1 calc GR . . . .
C60 C 0.65865(17) -0.0935(3) 0.51567(15) 0.098(2) Uani 1 1 d . . . . .
H60A H 0.6539 -0.1271 0.5323 0.147 Uiso 1 1 calc GR . . . .
H60B H 0.6698 -0.1271 0.5025 0.147 Uiso 1 1 calc GR . . . .
H60C H 0.6325 -0.0692 0.5016 0.147 Uiso 1 1 calc GR . . . .
C61 C 0.69550(10) 0.05231(17) 0.63802(7) 0.0286(6) Uani 1 1 d . . . . .
C62 C 0.72348(11) 0.0071(2) 0.66842(8) 0.0428(8) Uani 1 1 d . . . . .
C63 C 0.73715(17) -0.0708(3) 0.65593(12) 0.0897(18) Uani 1 1 d . . . . .
H63A H 0.7128 -0.0998 0.6414 0.135 Uiso 1 1 calc GR . . . .
H63B H 0.7523 -0.1056 0.6745 0.135 Uiso 1 1 calc GR . . . .
H63C H 0.7551 -0.0566 0.6440 0.135 Uiso 1 1 calc GR . . . .
C64 C 0.69817(14) -0.0167(3) 0.68900(9) 0.0624(11) Uani 1 1 d . . . . .
H64A H 0.6885 0.0324 0.6966 0.094 Uiso 1 1 calc GR . . . .
H64B H 0.7154 -0.0485 0.7078 0.094 Uiso 1 1 calc GR . . . .
H64C H 0.6744 -0.0492 0.6758 0.094 Uiso 1 1 calc GR . . . .
C65 C 0.75941(14) 0.0577(3) 0.68762(11) 0.0829(16) Uani 1 1 d . . . . .
H65A H 0.7748 0.0734 0.6739 0.124 Uiso 1 1 calc GR . . . .
H65B H 0.7774 0.0267 0.7064 0.124 Uiso 1 1 calc GR . . . .
H65C H 0.7497 0.1066 0.6953 0.124 Uiso 1 1 calc GR . . . .
C66 C 0.76231(9) 0.27304(17) 0.59592(8) 0.0301(7) Uani 1 1 d . . . . .
C67 C 0.80635(11) 0.2705(2) 0.59681(10) 0.0459(9) Uani 1 1 d . . . . .
C68 C 0.83290(12) 0.2315(3) 0.62854(12) 0.0691(13) Uani 1 1 d . . . . .
H68A H 0.8313 0.2634 0.6468 0.104 Uiso 1 1 calc GR . . . .
H68B H 0.8616 0.2296 0.6298 0.104 Uiso 1 1 calc GR . . . .
H68C H 0.8231 0.1763 0.6296 0.104 Uiso 1 1 calc GR . . . .
C69 C 0.82167(13) 0.3554(2) 0.59357(13) 0.0697(14) Uani 1 1 d . . . . .
H69A H 0.8043 0.3788 0.5726 0.105 Uiso 1 1 calc GR . . . .
H69B H 0.8503 0.3524 0.5947 0.105 Uiso 1 1 calc GR . . . .
H69C H 0.8203 0.3896 0.6113 0.105 Uiso 1 1 calc GR . . . .
C70 C 0.80628(16) 0.2182(3) 0.56835(14) 0.0852(17) Uani 1 1 d . . . . .
H70A H 0.7875 0.2418 0.5479 0.128 Uiso 1 1 calc GR . . . .
H70B H 0.7971 0.1633 0.5708 0.128 Uiso 1 1 calc GR . . . .
H70C H 0.8342 0.2159 0.5680 0.128 Uiso 1 1 calc GR . . . .
C71 C 0.65710(9) 0.30847(17) 0.53986(7) 0.0269(6) Uani 1 1 d . . . . .
C72 C 0.63622(11) 0.32382(19) 0.50360(8) 0.0379(8) Uani 1 1 d . . . . .
C73 C 0.66614(18) 0.3752(3) 0.49388(11) 0.0822(16) Uani 1 1 d . . . . .
H73A H 0.6713 0.4264 0.5060 0.123 Uiso 1 1 calc GR . . . .
H73B H 0.6542 0.3866 0.4704 0.123 Uiso 1 1 calc GR . . . .
H73C H 0.6922 0.3458 0.4989 0.123 Uiso 1 1 calc GR . . . .
C74 C 0.62754(15) 0.2452(2) 0.48449(9) 0.0639(12) Uani 1 1 d . . . . .
H74A H 0.6535 0.2161 0.4886 0.096 Uiso 1 1 calc GR . . . .
H74B H 0.6146 0.2571 0.4612 0.096 Uiso 1 1 calc GR . . . .
H74C H 0.6089 0.2116 0.4913 0.096 Uiso 1 1 calc GR . . . .
C75 C 0.59592(16) 0.3686(3) 0.49708(11) 0.0921(19) Uani 1 1 d . . . . .
H75A H 0.5786 0.3378 0.5062 0.138 Uiso 1 1 calc GR . . . .
H75B H 0.5814 0.3747 0.4735 0.138 Uiso 1 1 calc GR . . . .
H75C H 0.6017 0.4223 0.5073 0.138 Uiso 1 1 calc GR . . . .
C76 C 0.71160(9) 0.55610(16) 0.60487(8) 0.0319(7) Uani 1 1 d D . . . .
C77 C 0.72880(11) 0.62744(16) 0.59220(9) 0.0596(11) Uani 1 1 d D U . . .
C84 C 0.73369(10) 0.41491(19) 0.67473(7) 0.0362(7) Uani 1 1 d D . . . .
C85 C 0.76768(12) 0.3901(3) 0.70666(8) 0.0950(14) Uani 1 1 d D U . . .
C92 C 0.64714(9) 0.62926(15) 0.68938(7) 0.0227(6) Uani 1 1 d . . . . .
C93 C 0.66967(10) 0.68508(17) 0.71787(7) 0.0295(6) Uani 1 1 d . . . . .
C94 C 0.69283(14) 0.6283(2) 0.74602(9) 0.0607(11) Uani 1 1 d . . . . .
H94A H 0.7076 0.6603 0.7655 0.091 Uiso 1 1 calc GR . . . .
H94B H 0.7126 0.5958 0.7401 0.091 Uiso 1 1 calc GR . . . .
H94C H 0.6731 0.5923 0.7505 0.091 Uiso 1 1 calc GR . . . .
C95 C 0.63930(13) 0.7374(2) 0.72673(10) 0.0579(11) Uani 1 1 d . . . . .
H95A H 0.6242 0.7724 0.7082 0.087 Uiso 1 1 calc GR . . . .
H95B H 0.6544 0.7711 0.7457 0.087 Uiso 1 1 calc GR . . . .
H95C H 0.6198 0.7025 0.7320 0.087 Uiso 1 1 calc GR . . . .
C96 C 0.70057(11) 0.7382(2) 0.70995(8) 0.0424(8) Uani 1 1 d . . . . .
H96A H 0.7213 0.7038 0.7061 0.064 Uiso 1 1 calc GR . . . .
H96B H 0.7142 0.7746 0.7283 0.064 Uiso 1 1 calc GR . . . .
H96C H 0.6861 0.7702 0.6904 0.064 Uiso 1 1 calc GR . . . .
C97 C 0.57668(9) 0.55448(14) 0.59880(7) 0.0238(6) Uani 1 1 d . . . . .
C98 C 0.55036(10) 0.53800(17) 0.56345(7) 0.0345(7) Uani 1 1 d . . . . .
C99 C 0.54550(13) 0.44562(19) 0.56191(9) 0.0497(9) Uani 1 1 d . . . . .
H99A H 0.5728 0.4202 0.5684 0.074 Uiso 1 1 calc GR . . . .
H99B H 0.5287 0.4293 0.5396 0.074 Uiso 1 1 calc GR . . . .
H99C H 0.5319 0.4283 0.5768 0.074 Uiso 1 1 calc GR . . . .
C100 C 0.50847(13) 0.5790(2) 0.55373(10) 0.0619(12) Uani 1 1 d . . . . .
H10D H 0.4946 0.5610 0.5683 0.093 Uiso 1 1 calc GR . . . .
H10E H 0.4916 0.5644 0.5312 0.093 Uiso 1 1 calc GR . . . .
H10F H 0.5122 0.6379 0.5554 0.093 Uiso 1 1 calc GR . . . .
C101 C 0.57255(15) 0.5635(2) 0.54060(9) 0.0616(12) Uani 1 1 d . . . . .
H10G H 0.5786 0.6217 0.5431 0.092 Uiso 1 1 calc GR . . . .
H10H H 0.5548 0.5520 0.5180 0.092 Uiso 1 1 calc GR . . . .
H10I H 0.5984 0.5331 0.5461 0.092 Uiso 1 1 calc GR . . . .
C13 C 0.38029(17) 0.2075(3) 0.68038(17) 0.094(3) Uani 0.804(7) 1 d D U P A 1
H13A H 0.3620 0.2050 0.6928 0.141 Uiso 0.804(7) 1 calc R . P A 1
H13B H 0.3639 0.2169 0.6573 0.141 Uiso 0.804(7) 1 calc R . P A 1
H13C H 0.3953 0.1561 0.6828 0.141 Uiso 0.804(7) 1 calc R . P A 1
C15 C 0.38805(17) 0.3551(3) 0.69195(16) 0.083(2) Uani 0.804(7) 1 d D U P A 1
H15A H 0.4081 0.3991 0.7003 0.125 Uiso 0.804(7) 1 calc R . P A 1
H15B H 0.3703 0.3668 0.6694 0.125 Uiso 0.804(7) 1 calc R . P A 1
H15C H 0.3711 0.3505 0.7054 0.125 Uiso 0.804(7) 1 calc R . P A 1
C17 C 0.43865(17) 0.2588(4) 0.72813(11) 0.113(3) Uani 0.804(7) 1 d D U P A 1
H17A H 0.4583 0.3035 0.7363 0.170 Uiso 0.804(7) 1 calc R . P A 1
H17B H 0.4219 0.2536 0.7417 0.170 Uiso 0.804(7) 1 calc R . P A 1
H17C H 0.4538 0.2082 0.7290 0.170 Uiso 0.804(7) 1 calc R . P A 1
C21 C 0.3860(3) 0.2840(4) 0.54335(19) 0.128(4) Uani 0.730(7) 1 d D U P B 1
H21A H 0.4071 0.2551 0.5378 0.193 Uiso 0.730(7) 1 calc R . P B 1
H21B H 0.3743 0.2476 0.5552 0.193 Uiso 0.730(7) 1 calc R . P B 1
H21C H 0.3641 0.3025 0.5233 0.193 Uiso 0.730(7) 1 calc R . P B 1
C23 C 0.4224(2) 0.4116(5) 0.54517(17) 0.120(4) Uani 0.730(7) 1 d D U P B 1
H23A H 0.4428 0.3820 0.5389 0.181 Uiso 0.730(7) 1 calc R . P B 1
H23B H 0.3999 0.4301 0.5255 0.181 Uiso 0.730(7) 1 calc R . P B 1
H23C H 0.4357 0.4585 0.5586 0.181 Uiso 0.730(7) 1 calc R . P B 1
C25 C 0.3741(2) 0.4033(6) 0.57380(18) 0.122(4) Uani 0.730(7) 1 d D U P B 1
H25A H 0.3627 0.3683 0.5864 0.183 Uiso 0.730(7) 1 calc R . P B 1
H25B H 0.3876 0.4503 0.5871 0.183 Uiso 0.730(7) 1 calc R . P B 1
H25C H 0.3518 0.4220 0.5540 0.183 Uiso 0.730(7) 1 calc R . P B 1
C29 C 0.4138(4) -0.0960(7) 0.5823(3) 0.084(3) Uani 0.66(3) 1 d D U P C 1
H29A H 0.4397 -0.1250 0.5934 0.126 Uiso 0.66(3) 1 calc R . P C 1
H29B H 0.3905 -0.1325 0.5792 0.126 Uiso 0.66(3) 1 calc R . P C 1
H29C H 0.4131 -0.0768 0.5610 0.126 Uiso 0.66(3) 1 calc R . P C 1
C31 C 0.3709(3) 0.0230(7) 0.5863(3) 0.079(3) Uani 0.66(3) 1 d D U P C 1
H31A H 0.3698 0.0691 0.6000 0.118 Uiso 0.66(3) 1 calc R . P C 1
H31B H 0.3700 0.0429 0.5651 0.118 Uiso 0.66(3) 1 calc R . P C 1
H31C H 0.3474 -0.0129 0.5832 0.118 Uiso 0.66(3) 1 calc R . P C 1
C33 C 0.4144(4) -0.0514(9) 0.63685(15) 0.105(4) Uani 0.66(3) 1 d D U P C 1
H33A H 0.4125 -0.0042 0.6498 0.157 Uiso 0.66(3) 1 calc R . P C 1
H33B H 0.3919 -0.0892 0.6350 0.157 Uiso 0.66(3) 1 calc R . P C 1
H33C H 0.4410 -0.0785 0.6476 0.157 Uiso 0.66(3) 1 calc R . P C 1
C38 C 0.52486(14) 0.0057(3) 0.72370(13) 0.0802(16) Uani 0.846(5) 1 d D U P D 1
H38A H 0.5046 0.0485 0.7218 0.120 Uiso 0.846(5) 1 calc R . P D 1
H38B H 0.5113 -0.0398 0.7095 0.120 Uiso 0.846(5) 1 calc R . P D 1
H38C H 0.5366 -0.0130 0.7464 0.120 Uiso 0.846(5) 1 calc R . P D 1
C40 C 0.57992(17) 0.1102(3) 0.73558(13) 0.0881(17) Uani 0.846(5) 1 d D U P D 1
H40A H 0.5593 0.1523 0.7338 0.132 Uiso 0.846(5) 1 calc R . P D 1
H40B H 0.5921 0.0915 0.7582 0.132 Uiso 0.846(5) 1 calc R . P D 1
H40C H 0.6017 0.1324 0.7288 0.132 Uiso 0.846(5) 1 calc R . P D 1
C42 C 0.59120(15) -0.0264(3) 0.71636(13) 0.0808(15) Uani 0.846(5) 1 d D U P D 1
H42A H 0.6130 -0.0040 0.7098 0.121 Uiso 0.846(5) 1 calc R . P D 1
H42B H 0.6032 -0.0452 0.7390 0.121 Uiso 0.846(5) 1 calc R . P D 1
H42C H 0.5780 -0.0720 0.7021 0.121 Uiso 0.846(5) 1 calc R . P D 1
C45 C 0.6160(5) -0.2223(12) 0.5996(6) 0.047(4) Uani 0.120(6) 1 d D U P E 1
H45A H 0.6180 -0.2803 0.6049 0.071 Uiso 0.120(6) 1 calc R . P E 1
H45B H 0.6121 -0.2150 0.5766 0.071 Uiso 0.120(6) 1 calc R . P E 1
H45C H 0.6415 -0.1950 0.6133 0.071 Uiso 0.120(6) 1 calc R . P E 1
C47 C 0.5415(3) -0.2386(8) 0.5905(4) 0.043(3) Uani 0.120(6) 1 d D U P E 1
H47A H 0.5181 -0.2149 0.5947 0.065 Uiso 0.120(6) 1 calc R . P E 1
H47B H 0.5350 -0.2416 0.5669 0.065 Uiso 0.120(6) 1 calc DR . P E 1
H47C H 0.5470 -0.2932 0.5999 0.065 Uiso 0.120(6) 1 calc R . P E 1
C49 C 0.5895(7) -0.1804(13) 0.64261(14) 0.043(3) Uani 0.120(6) 1 d D U P E 1
H49A H 0.5659 -0.1569 0.6466 0.065 Uiso 0.120(6) 1 calc R . P E 1
H49B H 0.5952 -0.2348 0.6522 0.065 Uiso 0.120(6) 1 calc R . P E 1
H49C H 0.6138 -0.1460 0.6526 0.065 Uiso 0.120(6) 1 calc R . P E 1
C78 C 0.7389(2) 0.6978(3) 0.61601(16) 0.0953(18) Uani 0.722(6) 1 d D U P F 1
H78A H 0.7141 0.7134 0.6202 0.143 Uiso 0.722(6) 1 calc R . P F 1
H78B H 0.7606 0.6815 0.6365 0.143 Uiso 0.722(6) 1 calc R . P F 1
H78C H 0.7485 0.7439 0.6067 0.143 Uiso 0.722(6) 1 calc R . P F 1
C80 C 0.69462(19) 0.6518(4) 0.56062(15) 0.103(2) Uani 0.722(6) 1 d D U P F 1
H80A H 0.6702 0.6680 0.5652 0.155 Uiso 0.722(6) 1 calc R . P F 1
H80B H 0.7039 0.6975 0.5508 0.155 Uiso 0.722(6) 1 calc R . P F 1
H80C H 0.6877 0.6058 0.5455 0.155 Uiso 0.722(6) 1 calc R . P F 1
C82 C 0.76676(17) 0.6024(3) 0.58542(19) 0.0897(17) Uani 0.722(6) 1 d D U P F 1
H82A H 0.7775 0.6491 0.5773 0.135 Uiso 0.722(6) 1 calc R . P F 1
H82B H 0.7879 0.5826 0.6056 0.135 Uiso 0.722(6) 1 calc R . P F 1
H82C H 0.7594 0.5592 0.5690 0.135 Uiso 0.722(6) 1 calc R . P F 1
C86 C 0.7907(2) 0.4688(4) 0.72044(17) 0.1029(17) Uani 0.700(6) 1 d D U P G 1
H86A H 0.7714 0.5082 0.7236 0.154 Uiso 0.700(6) 1 calc R . P G 1
H86B H 0.8129 0.4577 0.7414 0.154 Uiso 0.700(6) 1 calc R . P G 1
H86C H 0.8025 0.4909 0.7051 0.154 Uiso 0.700(6) 1 calc R . P G 1
C88 C 0.7975(2) 0.3284(4) 0.70166(16) 0.1019(17) Uani 0.700(6) 1 d D U P G 1
H88A H 0.8186 0.3145 0.7228 0.153 Uiso 0.700(6) 1 calc R . P G 1
H88B H 0.7822 0.2795 0.6915 0.153 Uiso 0.700(6) 1 calc R . P G 1
H88C H 0.8107 0.3517 0.6875 0.153 Uiso 0.700(6) 1 calc R . P G 1
C90 C 0.7481(2) 0.3571(4) 0.73004(16) 0.1029(16) Uani 0.700(6) 1 d D U P G 1
H90A H 0.7291 0.3976 0.7329 0.154 Uiso 0.700(6) 1 calc R . P G 1
H90B H 0.7329 0.3073 0.7210 0.154 Uiso 0.700(6) 1 calc R . P G 1
H90C H 0.7698 0.3454 0.7512 0.154 Uiso 0.700(6) 1 calc R . P G 1
C14 C 0.3702(3) 0.2980(13) 0.6665(3) 0.097(7) Uani 0.196(7) 1 d D U P A 2
H14A H 0.3651 0.2609 0.6480 0.145 Uiso 0.196(7) 1 calc R . P A 2
H14B H 0.3478 0.2934 0.6748 0.145 Uiso 0.196(7) 1 calc R . P A 2
H14C H 0.3716 0.3538 0.6593 0.145 Uiso 0.196(7) 1 calc R . P A 2
C16 C 0.4191(6) 0.3328(9) 0.7219(3) 0.080(7) Uani 0.196(7) 1 d D U P A 2
H16A H 0.4201 0.3888 0.7147 0.120 Uiso 0.196(7) 1 calc R . P A 2
H16B H 0.3970 0.3277 0.7305 0.120 Uiso 0.196(7) 1 calc R . P A 2
H16C H 0.4455 0.3189 0.7389 0.120 Uiso 0.196(7) 1 calc R . P A 2
C18 C 0.4091(7) 0.1893(4) 0.7040(5) 0.073(6) Uani 0.196(7) 1 d D U P A 2
H18A H 0.4037 0.1529 0.6853 0.110 Uiso 0.196(7) 1 calc R . P A 2
H18B H 0.4356 0.1751 0.7210 0.110 Uiso 0.196(7) 1 calc R . P A 2
H18C H 0.3870 0.1838 0.7126 0.110 Uiso 0.196(7) 1 calc R . P A 2
C22 C 0.4182(5) 0.3386(11) 0.5360(3) 0.074(4) Uani 0.270(7) 1 d D U P B 2
H22A H 0.4434 0.3691 0.5384 0.111 Uiso 0.270(7) 1 calc R . P B 2
H22B H 0.4236 0.2804 0.5353 0.111 Uiso 0.270(7) 1 calc R . P B 2
H22C H 0.3961 0.3547 0.5157 0.111 Uiso 0.270(7) 1 calc R . P B 2
C24 C 0.3987(5) 0.4467(3) 0.5654(4) 0.077(4) Uani 0.270(7) 1 d D U P B 2
H24A H 0.3902 0.4598 0.5837 0.116 Uiso 0.270(7) 1 calc R . P B 2
H24B H 0.4244 0.4751 0.5681 0.116 Uiso 0.270(7) 1 calc R . P B 2
H24C H 0.3771 0.4639 0.5450 0.116 Uiso 0.270(7) 1 calc R . P B 2
C26 C 0.3669(3) 0.3145(9) 0.5649(4) 0.068(4) Uani 0.270(7) 1 d D U P B 2
H26A H 0.3618 0.3308 0.5845 0.102 Uiso 0.270(7) 1 calc R . P B 2
H26B H 0.3433 0.3299 0.5455 0.102 Uiso 0.270(7) 1 calc R . P B 2
H26C H 0.3708 0.2556 0.5651 0.102 Uiso 0.270(7) 1 calc R . P B 2
C30 C 0.4082(7) -0.0683(14) 0.5719(4) 0.076(5) Uani 0.34(3) 1 d D U P C 2
H30A H 0.4346 -0.0953 0.5753 0.114 Uiso 0.34(3) 1 calc R . P C 2
H30B H 0.3862 -0.1088 0.5665 0.114 Uiso 0.34(3) 1 calc R . P C 2
H30C H 0.4022 -0.0294 0.5539 0.114 Uiso 0.34(3) 1 calc R . P C 2
C32 C 0.3704(4) 0.0190(12) 0.5984(6) 0.070(5) Uani 0.34(3) 1 d D U P C 2
H32A H 0.3634 0.0561 0.5798 0.105 Uiso 0.34(3) 1 calc R . P C 2
H32B H 0.3485 -0.0213 0.5944 0.105 Uiso 0.34(3) 1 calc R . P C 2
H32C H 0.3734 0.0498 0.6182 0.105 Uiso 0.34(3) 1 calc R . P C 2
C34 C 0.4228(6) -0.0819(12) 0.6318(4) 0.091(5) Uani 0.34(3) 1 d D U P C 2
H34A H 0.4488 -0.1087 0.6342 0.136 Uiso 0.34(3) 1 calc R . P C 2
H34B H 0.4259 -0.0516 0.6517 0.136 Uiso 0.34(3) 1 calc R . P C 2
H34C H 0.4010 -0.1228 0.6279 0.136 Uiso 0.34(3) 1 calc R . P C 2
C37 C 0.5364(6) -0.0420(7) 0.7073(4) 0.062(3) Uani 0.154(5) 1 d D U P D 2
H37A H 0.5325 -0.0598 0.7272 0.092 Uiso 0.154(5) 1 calc GR . P D 2
H37B H 0.5526 -0.0825 0.7010 0.092 Uiso 0.154(5) 1 calc GR . P D 2
H37C H 0.5095 -0.0356 0.6897 0.092 Uiso 0.154(5) 1 calc GR . P D 2
C39 C 0.5488(6) 0.0864(11) 0.7392(4) 0.074(4) Uani 0.154(5) 1 d D U P D 2
H39A H 0.5190 0.0961 0.7315 0.110 Uiso 0.154(5) 1 calc R . P D 2
H39B H 0.5574 0.0552 0.7596 0.110 Uiso 0.154(5) 1 calc R . P D 2
H39C H 0.5634 0.1384 0.7432 0.110 Uiso 0.154(5) 1 calc R . P D 2
C41 C 0.60555(17) 0.0237(13) 0.7255(5) 0.071(4) Uani 0.154(5) 1 d D U P D 2
H41A H 0.6121 -0.0068 0.7089 0.107 Uiso 0.154(5) 1 calc R . P D 2
H41B H 0.6202 0.0757 0.7294 0.107 Uiso 0.154(5) 1 calc R . P D 2
H41C H 0.6142 -0.0075 0.7458 0.107 Uiso 0.154(5) 1 calc R . P D 2
C46 C 0.59127(14) -0.2286(2) 0.58004(10) 0.0493(12) Uani 0.880(6) 1 d D U P E 2
H46A H 0.6160 -0.2032 0.5787 0.074 Uiso 0.880(6) 1 calc R . P E 2
H46B H 0.5968 -0.2859 0.5858 0.074 Uiso 0.880(6) 1 calc R . P E 2
H46C H 0.5685 -0.2241 0.5589 0.074 Uiso 0.880(6) 1 calc R . P E 2
C48 C 0.54119(13) -0.2249(2) 0.60835(13) 0.0662(16) Uani 0.880(6) 1 d D U P E 2
H48A H 0.5185 -0.2215 0.5871 0.099 Uiso 0.880(6) 1 calc R . P E 2
H48B H 0.5469 -0.2819 0.6146 0.099 Uiso 0.880(6) 1 calc R . P E 2
H48C H 0.5334 -0.1964 0.6248 0.099 Uiso 0.880(6) 1 calc R . P E 2
C50 C 0.61525(16) -0.1903(3) 0.63861(10) 0.093(2) Uani 0.880(6) 1 d D U P E 2
H50A H 0.6397 -0.1649 0.6367 0.140 Uiso 0.880(6) 1 calc R . P E 2
H50B H 0.6078 -0.1617 0.6552 0.140 Uiso 0.880(6) 1 calc R . P E 2
H50C H 0.6213 -0.2472 0.6450 0.140 Uiso 0.880(6) 1 calc R . P E 2
C79 C 0.7120(5) 0.7085(5) 0.5979(4) 0.095(2) Uani 0.278(6) 1 d D U P F 2
H79A H 0.7166 0.7144 0.6211 0.142 Uiso 0.278(6) 1 calc R . P F 2
H79B H 0.7262 0.7523 0.5911 0.142 Uiso 0.278(6) 1 calc R . P F 2
H79C H 0.6824 0.7112 0.5850 0.142 Uiso 0.278(6) 1 calc R . P F 2
C81 C 0.7220(5) 0.6173(9) 0.55641(16) 0.097(2) Uani 0.278(6) 1 d D U P F 2
H81A H 0.7329 0.5647 0.5530 0.146 Uiso 0.278(6) 1 calc R . P F 2
H81B H 0.6923 0.6197 0.5435 0.146 Uiso 0.278(6) 1 calc R . P F 2
H81C H 0.7362 0.6608 0.5496 0.146 Uiso 0.278(6) 1 calc R . P F 2
C83 C 0.77446(18) 0.6214(9) 0.6126(4) 0.096(2) Uani 0.278(6) 1 d D U P F 2
H83A H 0.7850 0.5688 0.6088 0.145 Uiso 0.278(6) 1 calc R . P F 2
H83B H 0.7893 0.6650 0.6065 0.145 Uiso 0.278(6) 1 calc R . P F 2
H83C H 0.7785 0.6264 0.6357 0.145 Uiso 0.278(6) 1 calc R . P F 2
C87 C 0.8087(3) 0.4294(9) 0.7099(3) 0.1024(18) Uani 0.300(6) 1 d D U P G 2
H87A H 0.8300 0.4126 0.7305 0.154 Uiso 0.300(6) 1 calc R . P G 2
H87B H 0.8166 0.4122 0.6917 0.154 Uiso 0.300(6) 1 calc R . P G 2
H87C H 0.8058 0.4885 0.7096 0.154 Uiso 0.300(6) 1 calc R . P G 2
C89 C 0.7702(5) 0.2984(3) 0.7025(3) 0.0979(18) Uani 0.300(6) 1 d D U P G 2
H89A H 0.7915 0.2756 0.7220 0.147 Uiso 0.300(6) 1 calc R . P G 2
H89B H 0.7435 0.2737 0.6996 0.147 Uiso 0.300(6) 1 calc R . P G 2
H89C H 0.7773 0.2872 0.6834 0.147 Uiso 0.300(6) 1 calc R . P G 2
C91 C 0.7577(4) 0.4079(9) 0.7370(2) 0.0998(17) Uani 0.300(6) 1 d D U P G 2
H91A H 0.7808 0.3904 0.7565 0.150 Uiso 0.300(6) 1 calc R . P G 2
H91B H 0.7532 0.4662 0.7383 0.150 Uiso 0.300(6) 1 calc R . P G 2
H91C H 0.7327 0.3784 0.7356 0.150 Uiso 0.300(6) 1 calc R . P G 2
S1 S 0.6294(5) 0.2441(12) 0.6617(4) 0.114(2) Uani 0.272(6) 1 d D U P H 1
O3 O 0.6722(5) 0.2651(11) 0.6813(4) 0.116(3) Uani 0.272(6) 1 d D U P H 1
O4 O 0.6075(5) 0.2085(12) 0.6797(4) 0.115(3) Uani 0.272(6) 1 d D U P H 1
O1 O 0.6626(3) 0.1923(7) 0.6749(3) 0.115(3) Uani 0.444(6) 1 d D U P I 2
O2 O 0.6086(3) 0.2683(8) 0.6843(3) 0.116(2) Uani 0.444(6) 1 d D U P I 2
O6 O 0.6038(8) 0.2668(17) 0.6410(6) 0.115(3) Uani 0.148(5) 1 d D U P J 3
O74 O 0.6377(10) 0.1732(16) 0.6853(7) 0.116(3) Uani 0.148(5) 1 d D U P J 3
S4 S 0.6337(11) 0.2556(16) 0.6725(6) 0.148(8) Uani 0.148(5) 1 d D U P J 3
S1A S 0.6255(3) 0.2410(5) 0.66202(15) 0.0834(18) Uani 0.444(6) 1 d D U P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9106(15) . ?
Cr1 F8 1.9189(15) . ?
Cr1 O7 1.9403(19) . ?
Cr1 O9 1.950(2) . ?
Cr1 O36 1.9508(19) . ?
Cr1 O38 1.9576(19) . ?
Cr2 F1 1.9039(15) . ?
Cr2 F2 1.9069(15) . ?
Cr2 O8 1.951(2) . ?
Cr2 O10 1.950(2) . ?
Cr2 O11 1.947(2) . ?
Cr2 O13 1.953(2) . ?
Cr3 F2 1.9037(15) . ?
Cr3 F3 1.9091(15) . ?
Cr3 O12 1.952(2) . ?
Cr3 O14 1.952(2) . ?
Cr3 O15 1.947(2) . ?
Cr3 O17 1.948(2) . ?
Cr4 F3 1.9171(15) . ?
Cr4 F4 1.9171(16) . ?
Cr4 O16 1.943(2) . ?
Cr4 O18 1.946(2) . ?
Cr4 O19 1.942(2) . ?
Cr4 O21 1.942(2) . ?
Cr5 F4 1.9257(15) . ?
Cr5 F5 1.9087(15) . ?
Cr5 O20 1.9446(19) . ?
Cr5 O22 1.948(2) . ?
Cr5 O23 1.9552(19) . ?
Cr5 O25 1.959(2) . ?
Cr6 F5 1.9058(16) . ?
Cr6 F6 1.9074(15) . ?
Cr6 O24 1.9523(19) . ?
Cr6 O26 1.946(2) . ?
Cr6 O27 1.945(2) . ?
Cr6 O29 1.959(2) . ?
Cr7 F6 1.9095(15) . ?
Cr7 F7 1.9008(15) . ?
Cr7 O28 1.9498(19) . ?
Cr7 O30 1.951(2) . ?
Cr7 O31 1.9515(19) . ?
Cr7 O33 1.955(2) . ?
Cr8 F7 1.9132(14) . ?
Cr8 F8 1.9200(15) . ?
Cr8 O32 1.9449(19) . ?
Cr8 O34 1.951(2) . ?
Cr8 O35 1.9456(19) . ?
Cr8 O37 1.956(2) . ?
O7 C1 1.252(3) . ?
O8 C1 1.250(3) . ?
O9 C6 1.261(3) . ?
O10 C6 1.253(4) . ?
O11 C11 1.244(4) . ?
O12 C11 1.241(3) . ?
O13 C19 1.249(4) . ?
O14 C19 1.252(3) . ?
O15 C27 1.234(3) . ?
O16 C27 1.237(4) . ?
O17 C35 1.251(4) . ?
O18 C35 1.249(3) . ?
O19 C43 1.252(4) . ?
O20 C43 1.258(3) . ?
O21 C51 1.258(3) . ?
O22 C51 1.252(3) . ?
O23 C56 1.254(4) . ?
O24 C56 1.250(4) . ?
O25 C61 1.250(4) . ?
O26 C61 1.257(3) . ?
O27 C66 1.254(3) . ?
O28 C66 1.259(3) . ?
O29 C71 1.258(3) . ?
O30 C71 1.258(3) . ?
O31 C76 1.254(3) . ?
O32 C76 1.254(3) . ?
O33 C84 1.253(4) . ?
O34 C84 1.255(3) . ?
O35 C92 1.259(3) . ?
O36 C92 1.250(3) . ?
O37 C97 1.254(3) . ?
O38 C97 1.264(3) . ?
C1 C2 1.519(4) . ?
C2 C3 1.517(5) . ?
C2 C4 1.541(6) . ?
C2 C5 1.501(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.516(4) . ?
C7 C8 1.514(5) . ?
C7 C9 1.526(5) . ?
C7 C10 1.526(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.515(2) . ?
C12 C13 1.512(3) . ?
C12 C15 1.515(3) . ?
C12 C17 1.516(3) . ?
C12 C14 1.515(3) . ?
C12 C16 1.513(3) . ?
C12 C18 1.514(3) . ?
C19 C20 1.511(3) . ?
C20 C21 1.511(3) . ?
C20 C23 1.509(3) . ?
C20 C25 1.508(3) . ?
C20 C22 1.509(3) . ?
C20 C24 1.511(3) . ?
C20 C26 1.510(3) . ?
C27 C28 1.525(3) . ?
C28 C29 1.524(3) . ?
C28 C31 1.524(3) . ?
C28 C33 1.525(3) . ?
C28 C30 1.525(3) . ?
C28 C32 1.524(3) . ?
C28 C34 1.524(3) . ?
C35 C36 1.524(2) . ?
C36 C38 1.522(3) . ?
C36 C40 1.526(3) . ?
C36 C42 1.522(3) . ?
C36 C37 1.525(3) . ?
C36 C39 1.523(3) . ?
C36 C41 1.524(3) . ?
C43 C44 1.521(2) . ?
C44 C45 1.520(2) . ?
C44 C47 1.521(3) . ?
C44 C49 1.522(2) . ?
C44 C46 1.522(2) . ?
C44 C48 1.519(2) . ?
C44 C50 1.518(2) . ?
C51 C52 1.520(4) . ?
C52 C53 1.523(5) . ?
C52 C54 1.533(5) . ?
C52 C55 1.525(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.528(4) . ?
C57 C58 1.515(6) . ?
C57 C59 1.527(6) . ?
C57 C60 1.491(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.531(4) . ?
C62 C63 1.540(5) . ?
C62 C64 1.529(5) . ?
C62 C65 1.485(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.520(4) . ?
C67 C68 1.509(6) . ?
C67 C69 1.524(5) . ?
C67 C70 1.521(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.515(4) . ?
C72 C73 1.521(5) . ?
C72 C74 1.515(5) . ?
C72 C75 1.517(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.517(3) . ?
C77 C78 1.517(3) . ?
C77 C80 1.518(3) . ?
C77 C82 1.515(3) . ?
C77 C79 1.515(3) . ?
C77 C81 1.516(3) . ?
C77 C83 1.516(3) . ?
C84 C85 1.527(3) . ?
C85 C86 1.530(3) . ?
C85 C88 1.524(3) . ?
C85 C90 1.527(3) . ?
C85 C87 1.526(3) . ?
C85 C89 1.529(3) . ?
C85 C91 1.527(3) . ?
C92 C93 1.523(4) . ?
C93 C94 1.528(5) . ?
C93 C95 1.522(5) . ?
C93 C96 1.523(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.516(4) . ?
C98 C99 1.532(4) . ?
C98 C100 1.520(5) . ?
C98 C101 1.535(5) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
S1 O3 1.463(17) . ?
S1 O4 1.417(16) . ?
O1 S1A 1.449(11) . ?
O2 S1A 1.389(11) . ?
O6 S4 1.409(18) . ?
O74 S4 1.458(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.33(6) . . ?
F1 Cr1 O7 92.95(8) . . ?
F1 Cr1 O9 90.39(8) . . ?
F1 Cr1 O36 177.39(8) . . ?
F1 Cr1 O38 85.20(7) . . ?
F8 Cr1 O7 175.79(7) . . ?
F8 Cr1 O9 90.01(8) . . ?
F8 Cr1 O36 90.54(7) . . ?
F8 Cr1 O38 89.76(7) . . ?
O7 Cr1 O9 92.61(9) . . ?
O7 Cr1 O36 86.30(8) . . ?
O7 Cr1 O38 87.88(8) . . ?
O9 Cr1 O36 87.15(9) . . ?
O9 Cr1 O38 175.58(8) . . ?
O36 Cr1 O38 97.27(8) . . ?
F1 Cr2 F2 88.64(6) . . ?
F1 Cr2 O8 92.36(8) . . ?
F1 Cr2 O10 90.84(8) . . ?
F1 Cr2 O11 178.59(9) . . ?
F1 Cr2 O13 90.54(9) . . ?
F2 Cr2 O8 178.50(9) . . ?
F2 Cr2 O10 89.42(8) . . ?
F2 Cr2 O11 92.24(8) . . ?
F2 Cr2 O13 91.99(8) . . ?
O8 Cr2 O13 86.89(10) . . ?
O10 Cr2 O8 91.68(10) . . ?
O10 Cr2 O13 178.05(10) . . ?
O11 Cr2 O8 86.78(9) . . ?
O11 Cr2 O10 88.06(10) . . ?
O11 Cr2 O13 90.54(11) . . ?
F2 Cr3 F3 90.10(7) . . ?
F2 Cr3 O12 91.23(8) . . ?
F2 Cr3 O14 92.08(8) . . ?
F2 Cr3 O15 176.87(8) . . ?
F2 Cr3 O17 90.09(9) . . ?
F3 Cr3 O12 178.31(8) . . ?
F3 Cr3 O14 90.52(9) . . ?
F3 Cr3 O15 92.90(8) . . ?
F3 Cr3 O17 90.98(8) . . ?
O12 Cr3 O14 90.47(11) . . ?
O15 Cr3 O12 85.79(10) . . ?
O15 Cr3 O14 87.00(11) . . ?
O15 Cr3 O17 90.75(11) . . ?
O17 Cr3 O12 87.98(11) . . ?
O17 Cr3 O14 177.36(10) . . ?
F3 Cr4 O16 92.85(8) . . ?
F3 Cr4 O18 90.10(8) . . ?
F3 Cr4 O19 176.74(8) . . ?
F3 Cr4 O21 87.39(8) . . ?
F4 Cr4 F3 91.76(7) . . ?
F4 Cr4 O16 175.28(8) . . ?
F4 Cr4 O18 90.27(9) . . ?
F4 Cr4 O19 90.50(8) . . ?
F4 Cr4 O21 90.18(8) . . ?
O16 Cr4 O18 90.75(10) . . ?
O19 Cr4 O16 84.94(9) . . ?
O19 Cr4 O18 87.54(10) . . ?
O21 Cr4 O16 89.00(10) . . ?
O21 Cr4 O18 177.46(9) . . ?
O21 Cr4 O19 94.96(10) . . ?
F4 Cr5 O20 92.71(7) . . ?
F4 Cr5 O22 90.06(8) . . ?
F4 Cr5 O23 178.50(8) . . ?
F4 Cr5 O25 90.05(8) . . ?
F5 Cr5 F4 89.17(6) . . ?
F5 Cr5 O20 177.46(8) . . ?
F5 Cr5 O22 87.38(8) . . ?
F5 Cr5 O23 92.02(7) . . ?
F5 Cr5 O25 91.27(8) . . ?
O20 Cr5 O22 94.33(9) . . ?
O20 Cr5 O23 86.14(8) . . ?
O20 Cr5 O25 87.02(9) . . ?
O22 Cr5 O23 89.07(9) . . ?
O22 Cr5 O25 178.64(9) . . ?
O23 Cr5 O25 90.84(9) . . ?
F5 Cr6 F6 88.78(7) . . ?
F5 Cr6 O24 93.44(8) . . ?
F5 Cr6 O26 91.52(8) . . ?
F5 Cr6 O27 179.16(8) . . ?
F5 Cr6 O29 88.87(8) . . ?
F6 Cr6 O24 177.78(8) . . ?
F6 Cr6 O26 90.45(8) . . ?
F6 Cr6 O27 90.38(8) . . ?
F6 Cr6 O29 92.42(7) . . ?
O24 Cr6 O29 87.63(8) . . ?
O26 Cr6 O24 89.49(9) . . ?
O26 Cr6 O29 177.11(8) . . ?
O27 Cr6 O24 87.40(9) . . ?
O27 Cr6 O26 88.40(9) . . ?
O27 Cr6 O29 91.25(9) . . ?
F6 Cr7 O28 92.42(7) . . ?
F6 Cr7 O30 91.02(8) . . ?
F6 Cr7 O31 178.62(8) . . ?
F6 Cr7 O33 88.83(8) . . ?
F7 Cr7 F6 88.48(6) . . ?
F7 Cr7 O28 178.08(8) . . ?
F7 Cr7 O30 90.13(7) . . ?
F7 Cr7 O31 92.16(7) . . ?
F7 Cr7 O33 91.09(7) . . ?
O28 Cr7 O30 91.54(9) . . ?
O28 Cr7 O31 86.96(8) . . ?
O28 Cr7 O33 87.24(9) . . ?
O30 Cr7 O31 87.76(9) . . ?
O30 Cr7 O33 178.76(8) . . ?
O31 Cr7 O33 92.38(9) . . ?
F7 Cr8 F8 89.19(6) . . ?
F7 Cr8 O32 93.75(7) . . ?
F7 Cr8 O34 90.09(8) . . ?
F7 Cr8 O35 177.81(9) . . ?
F7 Cr8 O37 85.10(7) . . ?
F8 Cr8 O32 176.32(7) . . ?
F8 Cr8 O34 90.12(8) . . ?
F8 Cr8 O35 90.78(7) . . ?
F8 Cr8 O37 90.53(7) . . ?
O32 Cr8 O34 92.08(10) . . ?
O32 Cr8 O35 86.36(8) . . ?
O32 Cr8 O37 87.53(9) . . ?
O34 Cr8 O37 175.14(8) . . ?
O35 Cr8 O34 87.72(9) . . ?
O35 Cr8 O37 97.09(9) . . ?
Cr2 F1 Cr1 124.73(8) . . ?
Cr3 F2 Cr2 124.53(9) . . ?
Cr3 F3 Cr4 123.86(7) . . ?
Cr4 F4 Cr5 124.12(8) . . ?
Cr6 F5 Cr5 123.85(8) . . ?
Cr6 F6 Cr7 123.16(8) . . ?
Cr7 F7 Cr8 123.12(8) . . ?
Cr1 F8 Cr8 124.63(7) . . ?
C1 O7 Cr1 134.58(18) . . ?
C1 O8 Cr2 133.9(2) . . ?
C6 O9 Cr1 133.4(2) . . ?
C6 O10 Cr2 134.88(19) . . ?
C11 O11 Cr2 134.17(19) . . ?
C11 O12 Cr3 135.22(19) . . ?
C19 O13 Cr2 134.69(19) . . ?
C19 O14 Cr3 135.0(2) . . ?
C27 O15 Cr3 132.5(2) . . ?
C27 O16 Cr4 136.32(18) . . ?
C35 O17 Cr3 135.49(19) . . ?
C35 O18 Cr4 132.7(2) . . ?
C43 O19 Cr4 133.55(18) . . ?
C43 O20 Cr5 132.78(17) . . ?
C51 O21 Cr4 133.9(2) . . ?
C51 O22 Cr5 131.47(18) . . ?
C56 O23 Cr5 130.56(19) . . ?
C56 O24 Cr6 135.0(2) . . ?
C61 O25 Cr5 135.95(18) . . ?
C61 O26 Cr6 130.0(2) . . ?
C66 O27 Cr6 129.09(19) . . ?
C66 O28 Cr7 133.48(18) . . ?
C71 O29 Cr6 135.15(18) . . ?
C71 O30 Cr7 128.49(19) . . ?
C76 O31 Cr7 130.30(18) . . ?
C76 O32 Cr8 134.27(18) . . ?
C84 O33 Cr7 134.42(19) . . ?
C84 O34 Cr8 129.4(2) . . ?
C92 O35 Cr8 132.98(18) . . ?
C92 O36 Cr1 134.25(17) . . ?
C97 O37 Cr8 130.57(17) . . ?
C97 O38 Cr1 131.22(18) . . ?
O7 C1 C2 116.7(3) . . ?
O8 C1 O7 125.6(3) . . ?
O8 C1 C2 117.7(3) . . ?
C1 C2 C4 105.3(3) . . ?
C3 C2 C1 110.6(3) . . ?
C3 C2 C4 109.0(3) . . ?
C5 C2 C1 110.6(3) . . ?
C5 C2 C3 113.1(4) . . ?
C5 C2 C4 107.9(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 116.5(3) . . ?
O10 C6 O9 125.5(3) . . ?
O10 C6 C7 118.0(3) . . ?
C6 C7 C9 108.3(3) . . ?
C6 C7 C10 107.8(3) . . ?
C8 C7 C6 111.7(3) . . ?
C8 C7 C9 109.2(3) . . ?
C8 C7 C10 111.5(4) . . ?
C9 C7 C10 108.2(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 116.6(3) . . ?
O12 C11 O11 125.3(2) . . ?
O12 C11 C12 118.1(3) . . ?
C11 C12 C15 111.4(3) . . ?
C11 C12 C17 104.7(3) . . ?
C13 C12 C11 111.2(3) . . ?
C13 C12 C15 110.2(2) . . ?
C13 C12 C17 109.9(2) . . ?
C15 C12 C17 109.3(2) . . ?
C14 C12 C11 100.3(7) . . ?
C16 C12 C11 116.6(7) . . ?
C16 C12 C14 109.9(3) . . ?
C16 C12 C18 110.0(3) . . ?
C18 C12 C11 109.8(7) . . ?
C18 C12 C14 109.8(3) . . ?
O13 C19 O14 124.3(3) . . ?
O13 C19 C20 118.5(3) . . ?
O14 C19 C20 117.2(3) . . ?
C19 C20 C21 112.1(4) . . ?
C19 C20 C24 108.5(7) . . ?
C23 C20 C19 108.5(3) . . ?
C23 C20 C21 107.9(3) . . ?
C25 C20 C19 108.0(4) . . ?
C25 C20 C21 111.8(6) . . ?
C25 C20 C23 108.4(4) . . ?
C22 C20 C19 108.4(6) . . ?
C22 C20 C24 108.0(4) . . ?
C22 C20 C26 117.2(10) . . ?
C26 C20 C19 106.7(6) . . ?
C26 C20 C24 107.9(4) . . ?
O15 C27 O16 125.5(3) . . ?
O15 C27 C28 117.2(3) . . ?
O16 C27 C28 117.2(3) . . ?
C27 C28 C33 104.1(4) . . ?
C29 C28 C27 112.3(5) . . ?
C29 C28 C31 110.9(2) . . ?
C29 C28 C33 110.6(2) . . ?
C31 C28 C27 108.1(6) . . ?
C31 C28 C33 110.6(2) . . ?
C30 C28 C27 104.5(8) . . ?
C32 C28 C27 112.8(9) . . ?
C32 C28 C30 110.8(3) . . ?
C32 C28 C34 110.7(3) . . ?
C34 C28 C27 107.0(8) . . ?
C34 C28 C30 110.7(3) . . ?
O17 C35 C36 116.0(3) . . ?
O18 C35 O17 125.4(3) . . ?
O18 C35 C36 118.6(3) . . ?
C35 C36 C40 108.4(3) . . ?
C35 C36 C37 95.8(7) . . ?
C38 C36 C35 108.1(3) . . ?
C38 C36 C40 109.3(2) . . ?
C42 C36 C35 111.0(3) . . ?
C42 C36 C38 110.6(2) . . ?
C42 C36 C40 109.4(2) . . ?
C39 C36 C35 116.1(8) . . ?
C39 C36 C37 109.6(3) . . ?
C39 C36 C41 109.7(3) . . ?
C41 C36 C35 115.1(8) . . ?
C41 C36 C37 109.5(3) . . ?
O19 C43 O20 125.7(2) . . ?
O19 C43 C44 117.1(2) . . ?
O20 C43 C44 117.2(2) . . ?
C43 C44 C47 114.9(6) . . ?
C43 C44 C49 96.7(8) . . ?
C43 C44 C46 111.2(2) . . ?
C45 C44 C43 115.2(8) . . ?
C45 C44 C47 109.8(3) . . ?
C45 C44 C49 109.8(3) . . ?
C47 C44 C49 109.5(3) . . ?
C48 C44 C43 110.7(2) . . ?
C48 C44 C46 109.80(18) . . ?
C48 C44 C50 110.6(2) . . ?
C50 C44 C43 104.7(3) . . ?
C50 C44 C46 109.74(19) . . ?
O21 C51 C52 116.6(3) . . ?
O22 C51 O21 125.5(3) . . ?
O22 C51 C52 117.8(3) . . ?
C51 C52 C53 110.5(3) . . ?
C51 C52 C54 103.8(3) . . ?
C51 C52 C55 111.2(3) . . ?
C53 C52 C54 110.1(3) . . ?
C53 C52 C55 110.5(3) . . ?
C55 C52 C54 110.6(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 C57 117.9(3) . . ?
O24 C56 O23 125.7(3) . . ?
O24 C56 C57 116.4(3) . . ?
C58 C57 C56 107.3(3) . . ?
C58 C57 C59 107.0(4) . . ?
C59 C57 C56 107.6(3) . . ?
C60 C57 C56 111.7(3) . . ?
C60 C57 C58 112.5(4) . . ?
C60 C57 C59 110.5(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.9(3) . . ?
O25 C61 C62 116.6(3) . . ?
O26 C61 C62 117.5(3) . . ?
C61 C62 C63 105.9(3) . . ?
C64 C62 C61 108.9(3) . . ?
C64 C62 C63 108.6(3) . . ?
C65 C62 C61 111.0(3) . . ?
C65 C62 C63 111.5(4) . . ?
C65 C62 C64 110.7(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.9(3) . . ?
O27 C66 C67 115.9(3) . . ?
O28 C66 C67 118.2(3) . . ?
C66 C67 C69 110.9(3) . . ?
C66 C67 C70 107.3(3) . . ?
C68 C67 C66 107.8(3) . . ?
C68 C67 C69 111.2(4) . . ?
C68 C67 C70 109.8(4) . . ?
C70 C67 C69 109.8(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 C72 117.9(2) . . ?
O30 C71 O29 125.0(3) . . ?
O30 C71 C72 117.0(2) . . ?
C71 C72 C73 106.0(3) . . ?
C71 C72 C75 109.6(3) . . ?
C74 C72 C71 111.4(3) . . ?
C74 C72 C73 109.8(3) . . ?
C74 C72 C75 109.2(4) . . ?
C75 C72 C73 110.8(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 O32 125.4(2) . . ?
O31 C76 C77 117.0(2) . . ?
O32 C76 C77 117.6(2) . . ?
C76 C77 C78 111.2(3) . . ?
C76 C77 C80 105.1(3) . . ?
C76 C77 C83 101.5(6) . . ?
C78 C77 C80 109.7(2) . . ?
C82 C77 C76 110.6(3) . . ?
C82 C77 C78 110.3(2) . . ?
C82 C77 C80 109.9(2) . . ?
C79 C77 C76 113.3(6) . . ?
C79 C77 C81 110.2(3) . . ?
C79 C77 C83 110.1(3) . . ?
C81 C77 C76 111.4(6) . . ?
C81 C77 C83 110.0(3) . . ?
O33 C84 O34 126.1(3) . . ?
O33 C84 C85 117.7(3) . . ?
O34 C84 C85 116.2(3) . . ?
C84 C85 C86 104.8(4) . . ?
C84 C85 C90 109.3(4) . . ?
C84 C85 C87 110.8(6) . . ?
C84 C85 C89 102.4(6) . . ?
C84 C85 C91 114.0(6) . . ?
C88 C85 C84 112.6(4) . . ?
C88 C85 C86 109.7(2) . . ?
C88 C85 C90 110.8(2) . . ?
C90 C85 C86 109.4(2) . . ?
C87 C85 C89 109.8(3) . . ?
C87 C85 C91 109.9(3) . . ?
C91 C85 C89 109.6(3) . . ?
O35 C92 C93 116.4(3) . . ?
O36 C92 O35 125.6(3) . . ?
O36 C92 C93 117.9(2) . . ?
C92 C93 C94 105.0(2) . . ?
C92 C93 C96 110.6(2) . . ?
C95 C93 C92 110.9(3) . . ?
C95 C93 C94 110.4(3) . . ?
C95 C93 C96 110.4(3) . . ?
C96 C93 C94 109.4(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 123.8(3) . . ?
O37 C97 C98 118.4(3) . . ?
O38 C97 C98 117.7(3) . . ?
C97 C98 C99 103.8(2) . . ?
C97 C98 C100 111.5(3) . . ?
C97 C98 C101 111.4(3) . . ?
C99 C98 C101 108.5(3) . . ?
C100 C98 C99 110.5(3) . . ?
C100 C98 C101 110.8(3) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 113.9(14) . . ?
O6 S4 O74 115.7(18) . . ?
O2 S1A O1 116.7(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT601_lrepw224            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        229 Ang**3
RESPONSE: 
No sensible electrondensity were found in the voids
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw280_1_310_00
_database_code_depnum_ccdc_archive 'CCDC 1920756'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.79(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.58 S0.79'
_chemical_formula_weight         2236.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8686(15)
_cell_length_b                   16.6607(6)
_cell_length_c                   45.0570(19)
_cell_angle_alpha                90
_cell_angle_beta                 111.276(5)
_cell_angle_gamma                90
_cell_volume                     24391.2(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    310.00(10)
_cell_measurement_theta_max      25.7960
_cell_measurement_theta_min      1.8870
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14d (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             9354
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            62308
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.808
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      310.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -10.00   1.00    7.50    --    7.50  20.00 120.00   49
  2  ω     53.00  79.00   1.00    7.50    --    7.50  20.00 120.00   26
  3  ω    -68.00  40.00   1.00    7.50    --    7.50  60.00   0.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0160044000
_diffrn_orient_matrix_UB_12      0.0012209000
_diffrn_orient_matrix_UB_13      -0.0062197000
_diffrn_orient_matrix_UB_21      0.0148427000
_diffrn_orient_matrix_UB_22      -0.0026845000
_diffrn_orient_matrix_UB_23      0.0156557000
_diffrn_orient_matrix_UB_31      -0.0004839000
_diffrn_orient_matrix_UB_32      -0.0424615000
_diffrn_orient_matrix_UB_33      -0.0011875000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14350
_reflns_number_total             24735
_reflns_odcompleteness_completeness 78.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.52
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24735
_refine_ls_number_restraints     989
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+46.8947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 O74-O6
 2.4 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57459(2) 0.51440(4) 0.66347(2) 0.04528(16) Uani 1 1 d . . . . .
Cr2 Cr 0.49852(2) 0.38365(4) 0.65885(2) 0.05382(19) Uani 1 1 d . . . . .
Cr3 Cr 0.48259(2) 0.18811(4) 0.63869(2) 0.05546(19) Uani 1 1 d . . . . .
Cr4 Cr 0.53038(2) 0.05144(4) 0.60876(2) 0.05341(19) Uani 1 1 d . . . . .
Cr5 Cr 0.61302(2) 0.04781(4) 0.58612(2) 0.04987(18) Uani 1 1 d . . . . .
Cr6 Cr 0.68720(2) 0.18104(4) 0.58956(2) 0.05319(19) Uani 1 1 d . . . . .
Cr7 Cr 0.69801(2) 0.37954(4) 0.60438(2) 0.05007(18) Uani 1 1 d . . . . .
Cr8 Cr 0.65823(2) 0.51150(4) 0.64182(2) 0.04646(17) Uani 1 1 d . . . . .
F1 F 0.53986(7) 0.42491(13) 0.64487(5) 0.0489(5) Uani 1 1 d . . . . .
F2 F 0.51746(7) 0.27783(13) 0.65566(5) 0.0507(5) Uani 1 1 d . . . . .
F3 F 0.51501(7) 0.15936(13) 0.61420(5) 0.0490(5) Uani 1 1 d . . . . .
F4 F 0.58479(7) 0.08436(13) 0.61302(5) 0.0505(5) Uani 1 1 d . . . . .
F5 F 0.63204(7) 0.15460(13) 0.58434(5) 0.0488(5) Uani 1 1 d . . . . .
F6 F 0.68397(7) 0.27384(13) 0.61332(5) 0.0507(6) Uani 1 1 d . . . . .
F7 F 0.65373(6) 0.42102(13) 0.61478(5) 0.0468(5) Uani 1 1 d . . . . .
F8 F 0.62038(6) 0.46153(13) 0.65809(5) 0.0475(5) Uani 1 1 d . . . . .
O7 O 0.52967(10) 0.57505(19) 0.66842(8) 0.0664(9) Uani 1 1 d . . . . .
O8 O 0.47787(10) 0.4911(2) 0.66142(10) 0.0802(11) Uani 1 1 d . . . . .
O9 O 0.58936(9) 0.4659(2) 0.70570(7) 0.0616(8) Uani 1 1 d . . . . .
O10 O 0.53634(10) 0.3881(2) 0.70315(7) 0.0652(8) Uani 1 1 d . . . . .
O11 O 0.45650(11) 0.3435(2) 0.67412(10) 0.0788(10) Uani 1 1 d . . . . .
O12 O 0.44936(12) 0.2145(2) 0.66407(11) 0.0891(12) Uani 1 1 d . . . . .
O13 O 0.45925(10) 0.3800(2) 0.61476(9) 0.0748(10) Uani 1 1 d . . . . .
O14 O 0.44594(10) 0.2513(2) 0.60337(9) 0.0753(10) Uani 1 1 d . . . . .
O15 O 0.44491(11) 0.0984(2) 0.62264(11) 0.0911(13) Uani 1 1 d . . . . .
O16 O 0.47574(12) 0.0107(2) 0.60287(10) 0.0853(11) Uani 1 1 d . . . . .
O17 O 0.51714(13) 0.1222(2) 0.67410(8) 0.0773(10) Uani 1 1 d . . . . .
O18 O 0.54905(12) 0.0335(2) 0.65460(8) 0.0769(10) Uani 1 1 d . . . . .
O19 O 0.54417(13) -0.0605(2) 0.60480(10) 0.0846(11) Uani 1 1 d . . . . .
O20 O 0.59618(11) -0.06261(19) 0.58822(9) 0.0715(9) Uani 1 1 d . . . . .
O21 O 0.51119(10) 0.0730(2) 0.56335(8) 0.0664(9) Uani 1 1 d . . . . .
O22 O 0.56511(10) 0.0738(2) 0.54852(7) 0.0630(8) Uani 1 1 d . . . . .
O23 O 0.64011(12) 0.0073(2) 0.55796(9) 0.0735(9) Uani 1 1 d . . . . .
O24 O 0.69319(12) 0.0875(2) 0.56558(10) 0.0798(10) Uani 1 1 d . . . . .
O25 O 0.66196(10) 0.02351(19) 0.62359(8) 0.0659(9) Uani 1 1 d . . . . .
O26 O 0.70850(10) 0.1179(2) 0.62879(8) 0.0720(9) Uani 1 1 d . . . . .
O27 O 0.74389(10) 0.2073(2) 0.59531(10) 0.0780(10) Uani 1 1 d . . . . .
O28 O 0.74468(10) 0.3406(2) 0.59447(9) 0.0698(9) Uani 1 1 d . . . . .
O29 O 0.66699(11) 0.2401(2) 0.54925(7) 0.0664(9) Uani 1 1 d . . . . .
O30 O 0.66192(11) 0.3695(2) 0.55970(7) 0.0659(9) Uani 1 1 d . . . . .
O31 O 0.71234(11) 0.4863(2) 0.59386(9) 0.0773(10) Uani 1 1 d . . . . .
O32 O 0.69508(10) 0.5689(2) 0.62563(9) 0.0703(9) Uani 1 1 d . . . . .
O33 O 0.73521(9) 0.3893(2) 0.64840(8) 0.0664(9) Uani 1 1 d . . . . .
O34 O 0.70458(9) 0.4609(2) 0.67525(7) 0.0671(9) Uani 1 1 d . . . . .
O35 O 0.66486(9) 0.60189(18) 0.67086(8) 0.0626(8) Uani 1 1 d . . . . .
O36 O 0.60980(9) 0.60469(18) 0.68439(8) 0.0597(8) Uani 1 1 d . . . . .
O37 O 0.61250(9) 0.55567(17) 0.60624(7) 0.0541(7) Uani 1 1 d . . . . .
O38 O 0.55757(8) 0.55597(17) 0.61993(7) 0.0545(7) Uani 1 1 d . . . . .
C1 C 0.49336(15) 0.5595(3) 0.66555(12) 0.0619(12) Uani 1 1 d . . . . .
C2 C 0.46642(19) 0.6297(4) 0.6663(2) 0.0979(17) Uani 1 1 d D U . . .
C3 C 0.4250(7) 0.5955(17) 0.6657(7) 0.112(4) Uani 0.387(10) 1 d D U P A 1
H3A H 0.4300 0.5578 0.6831 0.168 Uiso 0.387(10) 1 calc R . P A 1
H3B H 0.4078 0.6391 0.6681 0.168 Uiso 0.387(10) 1 calc R . P A 1
H3C H 0.4112 0.5683 0.6456 0.168 Uiso 0.387(10) 1 calc R . P A 1
C4 C 0.4597(7) 0.6882(11) 0.6396(5) 0.117(3) Uani 0.387(10) 1 d D U P A 1
H4A H 0.4422 0.7316 0.6416 0.175 Uiso 0.387(10) 1 calc R . P A 1
H4B H 0.4860 0.7098 0.6407 0.175 Uiso 0.387(10) 1 calc R . P A 1
H4C H 0.4466 0.6611 0.6194 0.175 Uiso 0.387(10) 1 calc R . P A 1
C5 C 0.4880(6) 0.6672(12) 0.6998(4) 0.117(3) Uani 0.387(10) 1 d D U P A 1
H5A H 0.4915 0.6265 0.7160 0.176 Uiso 0.387(10) 1 calc R . P A 1
H5B H 0.5148 0.6878 0.7015 0.176 Uiso 0.387(10) 1 calc R . P A 1
H5C H 0.4713 0.7107 0.7029 0.176 Uiso 0.387(10) 1 calc R . P A 1
C6 C 0.57068(15) 0.4179(3) 0.71752(11) 0.0587(11) Uani 1 1 d . . . . .
C7 C 0.5920(2) 0.3973(5) 0.75269(13) 0.0991(18) Uani 1 1 d D U . . .
C8 C 0.5664(4) 0.3441(9) 0.7648(3) 0.127(4) Uani 0.707(9) 1 d D U P B 1
H8A H 0.5402 0.3698 0.7614 0.191 Uiso 0.707(9) 1 calc R . P B 1
H8B H 0.5616 0.2934 0.7534 0.191 Uiso 0.707(9) 1 calc R . P B 1
H8C H 0.5807 0.3343 0.7873 0.191 Uiso 0.707(9) 1 calc R . P B 1
C9 C 0.5999(5) 0.4755(7) 0.7713(2) 0.134(4) Uani 0.707(9) 1 d D U P B 1
H9A H 0.6165 0.5107 0.7637 0.201 Uiso 0.707(9) 1 calc R . P B 1
H9B H 0.5739 0.5015 0.7684 0.201 Uiso 0.707(9) 1 calc R . P B 1
H9C H 0.6144 0.4644 0.7938 0.201 Uiso 0.707(9) 1 calc R . P B 1
C10 C 0.6337(3) 0.3637(9) 0.7566(3) 0.136(4) Uani 0.707(9) 1 d D U P B 1
H10A H 0.6483 0.4016 0.7482 0.204 Uiso 0.707(9) 1 calc R . P B 1
H10B H 0.6493 0.3544 0.7790 0.204 Uiso 0.707(9) 1 calc R . P B 1
H10C H 0.6302 0.3134 0.7450 0.204 Uiso 0.707(9) 1 calc R . P B 1
C11 C 0.44169(14) 0.2767(4) 0.67539(12) 0.0649(13) Uani 1 1 d D . . . .
C12 C 0.41197(17) 0.2712(3) 0.69316(14) 0.103(2) Uani 1 1 d D U . . .
C19 C 0.43964(13) 0.3241(3) 0.59744(11) 0.0626(12) Uani 1 1 d D . . . .
C20 C 0.40451(15) 0.3469(4) 0.56696(12) 0.1010(19) Uani 1 1 d D U . . .
C27 C 0.44693(15) 0.0339(3) 0.61002(13) 0.0665(13) Uani 1 1 d D . . . .
C28 C 0.41127(16) -0.0246(3) 0.60366(14) 0.104(2) Uani 1 1 d D U . . .
C35 C 0.54110(16) 0.0646(3) 0.67677(11) 0.0640(13) Uani 1 1 d D . . . .
C36 C 0.5603(2) 0.0268(4) 0.70920(12) 0.124(2) Uani 1 1 d D U . . .
C43 C 0.57233(17) -0.0953(2) 0.59912(12) 0.0633(12) Uani 1 1 d D . . . .
C44 C 0.57680(16) -0.1847(2) 0.60597(11) 0.0937(16) Uani 1 1 d D U . . .
C51 C 0.52900(16) 0.0904(3) 0.54465(11) 0.0567(11) Uani 1 1 d . . . . .
C52 C 0.5046(2) 0.1401(4) 0.51538(14) 0.0935(19) Uani 1 1 d . . . . .
C53 C 0.5193(3) 0.1203(6) 0.48780(16) 0.160(4) Uani 1 1 d . . . . .
H53A H 0.5486 0.1095 0.4963 0.240 Uiso 1 1 calc GR . . . .
H53B H 0.5137 0.1655 0.4733 0.240 Uiso 1 1 calc DGR . . . .
H53C H 0.5048 0.0734 0.4765 0.240 Uiso 1 1 calc GR . . . .
C54 C 0.5146(3) 0.2259(5) 0.5261(2) 0.176(5) Uani 1 1 d . . . . .
H54A H 0.5082 0.2353 0.5450 0.264 Uiso 1 1 calc GR . . . .
H54B H 0.4984 0.2619 0.5093 0.264 Uiso 1 1 calc GR . . . .
H54C H 0.5437 0.2359 0.5309 0.264 Uiso 1 1 calc GR . . . .
C55 C 0.4591(2) 0.1232(6) 0.5046(2) 0.162(4) Uani 1 1 d . . . . .
H55A H 0.4541 0.0667 0.4994 0.243 Uiso 1 1 calc GR . . . .
H55B H 0.4446 0.1552 0.4859 0.243 Uiso 1 1 calc GR . . . .
H55C H 0.4492 0.1368 0.5215 0.243 Uiso 1 1 calc GR . . . .
C56 C 0.67228(17) 0.0271(3) 0.55414(12) 0.0640(13) Uani 1 1 d . . . . .
C57 C 0.6873(3) -0.0298(5) 0.5344(2) 0.127(2) Uani 1 1 d . U . . .
C58 C 0.7295(3) -0.0529(7) 0.5539(3) 0.203(4) Uani 1 1 d . U . . .
H58A H 0.7443 -0.0064 0.5654 0.304 Uiso 1 1 calc GR . . . .
H58B H 0.7433 -0.0737 0.5403 0.304 Uiso 1 1 calc GR . . . .
H58C H 0.7289 -0.0940 0.5690 0.304 Uiso 1 1 calc GR . . . .
C59 C 0.6955(4) 0.0211(7) 0.5095(3) 0.188(4) Uani 1 1 d . U . . .
H59A H 0.7074 -0.0120 0.4974 0.282 Uiso 1 1 calc GR . . . .
H59B H 0.7144 0.0640 0.5199 0.282 Uiso 1 1 calc GR . . . .
H59C H 0.6698 0.0440 0.4953 0.282 Uiso 1 1 calc GR . . . .
C60 C 0.6593(3) -0.0914(7) 0.5188(3) 0.193(4) Uani 1 1 d . U . . .
H60A H 0.6533 -0.1235 0.5345 0.290 Uiso 1 1 calc GR . . . .
H60B H 0.6715 -0.1251 0.5070 0.290 Uiso 1 1 calc GR . . . .
H60C H 0.6341 -0.0677 0.5042 0.290 Uiso 1 1 calc GR . . . .
C61 C 0.69575(17) 0.0555(3) 0.63751(11) 0.0621(12) Uani 1 1 d . . . . .
C62 C 0.7250(2) 0.0140(4) 0.66710(16) 0.1049(19) Uani 1 1 d D U . . .
C63 C 0.7347(4) -0.0689(7) 0.6554(3) 0.129(3) Uani 0.632(10) 1 d D U P C 1
H63A H 0.7091 -0.0958 0.6433 0.194 Uiso 0.632(10) 1 calc R . P C 1
H63B H 0.7507 -0.0609 0.6420 0.194 Uiso 0.632(10) 1 calc R . P C 1
H63C H 0.7502 -0.1015 0.6737 0.194 Uiso 0.632(10) 1 calc R . P C 1
C64 C 0.6997(4) -0.0083(9) 0.6880(3) 0.118(3) Uani 0.632(10) 1 d D U P C 1
H64A H 0.6760 -0.0400 0.6756 0.177 Uiso 0.632(10) 1 calc R . P C 1
H64B H 0.7168 -0.0391 0.7063 0.177 Uiso 0.632(10) 1 calc R . P C 1
H64C H 0.6905 0.0404 0.6952 0.177 Uiso 0.632(10) 1 calc R . P C 1
C65 C 0.7609(4) 0.0619(9) 0.6859(3) 0.128(3) Uani 0.632(10) 1 d D U P C 1
H65A H 0.7778 0.0312 0.7042 0.191 Uiso 0.632(10) 1 calc R . P C 1
H65B H 0.7768 0.0756 0.6728 0.191 Uiso 0.632(10) 1 calc R . P C 1
H65C H 0.7517 0.1107 0.6930 0.191 Uiso 0.632(10) 1 calc R . P C 1
C66 C 0.76044(15) 0.2725(3) 0.59473(13) 0.0653(13) Uani 1 1 d . . . . .
C67 C 0.80413(18) 0.2697(4) 0.59494(18) 0.095(2) Uani 1 1 d . . . . .
C68 C 0.8311(2) 0.2324(6) 0.6268(2) 0.150(4) Uani 1 1 d . . . . .
H68A H 0.8303 0.2659 0.6442 0.226 Uiso 1 1 calc GR . . . .
H68B H 0.8593 0.2286 0.6277 0.226 Uiso 1 1 calc GR . . . .
H68C H 0.8210 0.1793 0.6288 0.226 Uiso 1 1 calc GR . . . .
C69 C 0.8197(2) 0.3526(5) 0.5911(3) 0.164(4) Uani 1 1 d . . . . .
H69A H 0.8022 0.3752 0.5709 0.245 Uiso 1 1 calc GR . . . .
H69B H 0.8477 0.3487 0.5917 0.245 Uiso 1 1 calc GR . . . .
H69C H 0.8190 0.3869 0.6083 0.245 Uiso 1 1 calc GR . . . .
C70 C 0.8046(3) 0.2134(6) 0.5689(3) 0.167(4) Uani 1 1 d . . . . .
H70A H 0.7861 0.2333 0.5485 0.251 Uiso 1 1 calc GR . . . .
H70B H 0.7957 0.1605 0.5727 0.251 Uiso 1 1 calc GR . . . .
H70C H 0.8323 0.2101 0.5687 0.251 Uiso 1 1 calc GR . . . .
C71 C 0.65690(14) 0.3110(3) 0.54109(11) 0.0587(11) Uani 1 1 d . . . . .
C72 C 0.6388(2) 0.3298(5) 0.50558(13) 0.0997(18) Uani 1 1 d . U . . .
C73 C 0.6716(3) 0.3765(7) 0.4987(2) 0.169(3) Uani 1 1 d . U . . .
H73A H 0.6760 0.4274 0.5098 0.254 Uiso 1 1 calc GR . . . .
H73B H 0.6629 0.3860 0.4759 0.254 Uiso 1 1 calc GR . . . .
H73C H 0.6971 0.3461 0.5058 0.254 Uiso 1 1 calc GR . . . .
C74 C 0.6296(3) 0.2544(6) 0.48568(17) 0.147(3) Uani 1 1 d . U . . .
H74A H 0.6534 0.2193 0.4928 0.220 Uiso 1 1 calc GR . . . .
H74B H 0.6233 0.2683 0.4635 0.220 Uiso 1 1 calc GR . . . .
H74C H 0.6062 0.2272 0.4879 0.220 Uiso 1 1 calc GR . . . .
C75 C 0.6028(3) 0.3831(7) 0.4981(2) 0.173(3) Uani 1 1 d . U . . .
H75A H 0.5834 0.3603 0.5067 0.259 Uiso 1 1 calc GR . . . .
H75B H 0.5896 0.3885 0.4752 0.259 Uiso 1 1 calc GR . . . .
H75C H 0.6116 0.4354 0.5075 0.259 Uiso 1 1 calc GR . . . .
C76 C 0.71081(15) 0.5540(3) 0.60547(14) 0.0681(13) Uani 1 1 d D . . . .
C77 C 0.7289(2) 0.6247(3) 0.59326(17) 0.125(3) Uani 1 1 d D U . . .
C84 C 0.73216(14) 0.4151(3) 0.67317(13) 0.0692(14) Uani 1 1 d D . . . .
C85 C 0.7663(2) 0.3926(5) 0.70446(15) 0.160(3) Uani 1 1 d D U . . .
C92 C 0.64569(14) 0.6250(2) 0.68791(10) 0.0499(10) Uani 1 1 d . . . . .
C93 C 0.66863(15) 0.6796(3) 0.71580(11) 0.0623(12) Uani 1 1 d . . . . .
C94 C 0.6915(3) 0.6239(4) 0.74275(16) 0.138(3) Uani 1 1 d . . . . .
H94A H 0.7081 0.6552 0.7611 0.207 Uiso 1 1 calc GR . . . .
H94B H 0.7092 0.5890 0.7362 0.207 Uiso 1 1 calc GR . . . .
H94C H 0.6720 0.5918 0.7484 0.207 Uiso 1 1 calc GR . . . .
C95 C 0.6387(2) 0.7324(4) 0.72434(17) 0.114(2) Uani 1 1 d . . . . .
H95A H 0.6256 0.7698 0.7071 0.171 Uiso 1 1 calc GR . . . .
H95B H 0.6534 0.7621 0.7437 0.171 Uiso 1 1 calc GR . . . .
H95C H 0.6178 0.6991 0.7277 0.171 Uiso 1 1 calc GR . . . .
C96 C 0.6995(2) 0.7319(4) 0.70777(16) 0.104(2) Uani 1 1 d . . . . .
H96A H 0.7188 0.6979 0.7026 0.156 Uiso 1 1 calc GR . . . .
H96B H 0.7143 0.7654 0.7259 0.156 Uiso 1 1 calc GR . . . .
H96C H 0.6850 0.7658 0.6896 0.156 Uiso 1 1 calc GR . . . .
C97 C 0.57454(14) 0.5516(2) 0.59966(10) 0.0486(10) Uani 1 1 d . . . . .
C98 C 0.54722(17) 0.5361(3) 0.56527(12) 0.0735(15) Uani 1 1 d . . . . .
C99 C 0.5453(2) 0.4440(4) 0.56288(16) 0.107(2) Uani 1 1 d . . . . .
H99A H 0.5726 0.4229 0.5668 0.160 Uiso 1 1 calc GR . . . .
H99B H 0.5270 0.4284 0.5417 0.160 Uiso 1 1 calc GR . . . .
H99C H 0.5350 0.4226 0.5786 0.160 Uiso 1 1 calc GR . . . .
C100 C 0.5044(2) 0.5712(5) 0.55721(17) 0.135(3) Uani 1 1 d . . . . .
H10D H 0.4926 0.5518 0.5723 0.203 Uiso 1 1 calc GR . . . .
H10E H 0.4871 0.5550 0.5359 0.203 Uiso 1 1 calc GR . . . .
H10F H 0.5062 0.6293 0.5583 0.203 Uiso 1 1 calc GR . . . .
C101 C 0.5668(3) 0.5691(5) 0.54239(14) 0.141(3) Uani 1 1 d . . . . .
H10G H 0.5703 0.6267 0.5452 0.212 Uiso 1 1 calc GR . . . .
H10H H 0.5492 0.5574 0.5206 0.212 Uiso 1 1 calc GR . . . .
H10I H 0.5935 0.5441 0.5469 0.212 Uiso 1 1 calc GR . . . .
C13 C 0.3776(3) 0.2118(7) 0.6766(3) 0.153(6) Uani 0.665(11) 1 d D U P D 1
H13A H 0.3589 0.2088 0.6881 0.229 Uiso 0.665(11) 1 calc R . P D 1
H13B H 0.3627 0.2296 0.6550 0.229 Uiso 0.665(11) 1 calc R . P D 1
H13C H 0.3893 0.1592 0.6762 0.229 Uiso 0.665(11) 1 calc R . P D 1
C15 C 0.3936(3) 0.3527(5) 0.6959(3) 0.125(4) Uani 0.665(11) 1 d D U P D 1
H15A H 0.4157 0.3902 0.7065 0.187 Uiso 0.665(11) 1 calc R . P D 1
H15B H 0.3776 0.3726 0.6748 0.187 Uiso 0.665(11) 1 calc R . P D 1
H15C H 0.3760 0.3472 0.7082 0.187 Uiso 0.665(11) 1 calc R . P D 1
C17 C 0.4378(3) 0.2403(9) 0.7263(2) 0.172(6) Uani 0.665(11) 1 d D U P D 1
H17A H 0.4596 0.2784 0.7367 0.258 Uiso 0.665(11) 1 calc R . P D 1
H17B H 0.4205 0.2341 0.7388 0.258 Uiso 0.665(11) 1 calc R . P D 1
H17C H 0.4498 0.1889 0.7244 0.258 Uiso 0.665(11) 1 calc R . P D 1
C21 C 0.3741(4) 0.2781(7) 0.5555(4) 0.172(6) Uani 0.672(10) 1 d D U P E 1
H21A H 0.3519 0.2937 0.5360 0.258 Uiso 0.672(10) 1 calc R . P E 1
H21B H 0.3880 0.2314 0.5514 0.258 Uiso 0.672(10) 1 calc R . P E 1
H21C H 0.3629 0.2651 0.5717 0.258 Uiso 0.672(10) 1 calc R . P E 1
C23 C 0.4232(3) 0.3689(9) 0.5423(2) 0.153(5) Uani 0.672(10) 1 d D U P E 1
H23A H 0.4424 0.4129 0.5503 0.229 Uiso 0.672(10) 1 calc R . P E 1
H23B H 0.4375 0.3228 0.5383 0.229 Uiso 0.672(10) 1 calc R . P E 1
H23C H 0.4015 0.3851 0.5227 0.229 Uiso 0.672(10) 1 calc R . P E 1
C25 C 0.3810(4) 0.4171(8) 0.5737(3) 0.158(6) Uani 0.672(10) 1 d D U P E 1
H25A H 0.3994 0.4626 0.5811 0.237 Uiso 0.672(10) 1 calc R . P E 1
H25B H 0.3584 0.4317 0.5543 0.237 Uiso 0.672(10) 1 calc R . P E 1
H25C H 0.3702 0.4019 0.5899 0.237 Uiso 0.672(10) 1 calc R . P E 1
C29 C 0.4132(3) -0.0914(6) 0.5811(3) 0.145(5) Uani 0.749(10) 1 d D U P F 1
H29A H 0.4102 -0.0686 0.5606 0.218 Uiso 0.749(10) 1 calc R . P F 1
H29B H 0.4394 -0.1189 0.5900 0.218 Uiso 0.749(10) 1 calc R . P F 1
H29C H 0.3910 -0.1293 0.5785 0.218 Uiso 0.749(10) 1 calc R . P F 1
C31 C 0.3711(2) 0.0217(6) 0.5896(3) 0.143(4) Uani 0.749(10) 1 d D U P F 1
H31A H 0.3687 0.0432 0.5689 0.215 Uiso 0.749(10) 1 calc R . P F 1
H31B H 0.3481 -0.0139 0.5871 0.215 Uiso 0.749(10) 1 calc R . P F 1
H31C H 0.3708 0.0655 0.6037 0.215 Uiso 0.749(10) 1 calc R . P F 1
C33 C 0.4158(4) -0.0590(7) 0.6361(2) 0.175(6) Uani 0.749(10) 1 d D U P F 1
H33A H 0.4415 -0.0883 0.6447 0.262 Uiso 0.749(10) 1 calc R . P F 1
H33B H 0.4158 -0.0155 0.6504 0.262 Uiso 0.749(10) 1 calc R . P F 1
H33C H 0.3930 -0.0949 0.6338 0.262 Uiso 0.749(10) 1 calc R . P F 1
C38 C 0.5271(3) 0.0042(9) 0.7217(3) 0.127(3) Uani 0.524(9) 1 d D U P G 1
H38A H 0.5095 0.0502 0.7203 0.191 Uiso 0.524(9) 1 calc R . P G 1
H38B H 0.5108 -0.0394 0.7090 0.191 Uiso 0.524(9) 1 calc R . P G 1
H38C H 0.5396 -0.0127 0.7437 0.191 Uiso 0.524(9) 1 calc R . P G 1
C40 C 0.5863(4) 0.0917(7) 0.7304(3) 0.143(4) Uani 0.524(9) 1 d D U P G 1
H40A H 0.5695 0.1388 0.7292 0.215 Uiso 0.524(9) 1 calc R . P G 1
H40B H 0.5974 0.0725 0.7522 0.215 Uiso 0.524(9) 1 calc R . P G 1
H40C H 0.6088 0.1054 0.7235 0.215 Uiso 0.524(9) 1 calc R . P G 1
C42 C 0.5872(4) -0.0456(7) 0.7116(3) 0.138(4) Uani 0.524(9) 1 d D U P G 1
H42A H 0.5978 -0.0647 0.7334 0.207 Uiso 0.524(9) 1 calc R . P G 1
H42B H 0.5712 -0.0876 0.6977 0.207 Uiso 0.524(9) 1 calc R . P G 1
H42C H 0.6100 -0.0309 0.7051 0.207 Uiso 0.524(9) 1 calc R . P G 1
C45 C 0.6082(3) -0.2256(6) 0.5949(3) 0.108(2) Uani 0.513(9) 1 d D U P H 1
H45A H 0.6094 -0.2823 0.6001 0.162 Uiso 0.513(9) 1 calc R . P H 1
H45B H 0.6002 -0.2190 0.5721 0.162 Uiso 0.513(9) 1 calc R . P H 1
H45C H 0.6350 -0.2015 0.6056 0.162 Uiso 0.513(9) 1 calc R . P H 1
C47 C 0.5352(2) -0.2253(6) 0.5908(3) 0.102(2) Uani 0.513(9) 1 d D U P H 1
H47A H 0.5152 -0.1990 0.5979 0.153 Uiso 0.513(9) 1 calc R . P H 1
H47B H 0.5263 -0.2213 0.5678 0.153 Uiso 0.513(9) 1 calc DR . P H 1
H47C H 0.5375 -0.2813 0.5970 0.153 Uiso 0.513(9) 1 calc R . P H 1
C49 C 0.5903(4) -0.1906(7) 0.64196(15) 0.108(2) Uani 0.513(9) 1 d D U P H 1
H49A H 0.5701 -0.1643 0.6489 0.161 Uiso 0.513(9) 1 calc R . P H 1
H49B H 0.5926 -0.2466 0.6482 0.161 Uiso 0.513(9) 1 calc R . P H 1
H49C H 0.6168 -0.1645 0.6518 0.161 Uiso 0.513(9) 1 calc R . P H 1
C78 C 0.7434(4) 0.6904(7) 0.6186(3) 0.155(3) Uani 0.604(8) 1 d D U P I 1
H78A H 0.7206 0.7070 0.6247 0.233 Uiso 0.604(8) 1 calc R . P I 1
H78B H 0.7655 0.6698 0.6372 0.233 Uiso 0.604(8) 1 calc R . P I 1
H78C H 0.7533 0.7361 0.6101 0.233 Uiso 0.604(8) 1 calc R . P I 1
C80 C 0.6924(3) 0.6541(8) 0.5645(3) 0.158(3) Uani 0.604(8) 1 d D U P I 1
H80A H 0.6704 0.6713 0.5714 0.237 Uiso 0.604(8) 1 calc R . P I 1
H80B H 0.7011 0.6989 0.5546 0.237 Uiso 0.604(8) 1 calc R . P I 1
H80C H 0.6826 0.6108 0.5492 0.237 Uiso 0.604(8) 1 calc R . P I 1
C82 C 0.7642(3) 0.5971(7) 0.5831(4) 0.149(3) Uani 0.604(8) 1 d D U P I 1
H82A H 0.7751 0.6428 0.5754 0.223 Uiso 0.604(8) 1 calc R . P I 1
H82B H 0.7857 0.5733 0.6011 0.223 Uiso 0.604(8) 1 calc R . P I 1
H82C H 0.7540 0.5576 0.5662 0.223 Uiso 0.604(8) 1 calc R . P I 1
C86 C 0.7870(4) 0.4701(6) 0.7204(3) 0.163(3) Uani 0.618(7) 1 d D U P J 1
H86A H 0.7665 0.5064 0.7226 0.245 Uiso 0.618(7) 1 calc R . P J 1
H86B H 0.8072 0.4580 0.7412 0.245 Uiso 0.618(7) 1 calc R . P J 1
H86C H 0.8005 0.4952 0.7074 0.245 Uiso 0.618(7) 1 calc R . P J 1
C88 C 0.7987(3) 0.3360(8) 0.7010(3) 0.162(3) Uani 0.618(7) 1 d D U P J 1
H88A H 0.8192 0.3247 0.7219 0.242 Uiso 0.618(7) 1 calc R . P J 1
H88B H 0.7857 0.2862 0.6913 0.242 Uiso 0.618(7) 1 calc R . P J 1
H88C H 0.8119 0.3609 0.6878 0.242 Uiso 0.618(7) 1 calc R . P J 1
C90 C 0.7456(3) 0.3532(8) 0.7254(3) 0.164(3) Uani 0.618(7) 1 d D U P J 1
H90A H 0.7249 0.3892 0.7276 0.245 Uiso 0.618(7) 1 calc R . P J 1
H90B H 0.7326 0.3035 0.7156 0.245 Uiso 0.618(7) 1 calc R . P J 1
H90C H 0.7661 0.3420 0.7462 0.245 Uiso 0.618(7) 1 calc R . P J 1
C14 C 0.3717(4) 0.3061(14) 0.6702(5) 0.155(9) Uani 0.335(11) 1 d D U P D 2
H14A H 0.3626 0.2754 0.6506 0.232 Uiso 0.335(11) 1 calc R . P D 2
H14B H 0.3510 0.3036 0.6798 0.232 Uiso 0.335(11) 1 calc R . P D 2
H14C H 0.3760 0.3616 0.6656 0.232 Uiso 0.335(11) 1 calc R . P D 2
C16 C 0.4266(7) 0.3189(12) 0.7241(3) 0.138(8) Uani 0.335(11) 1 d D U P D 2
H16A H 0.4522 0.2963 0.7386 0.207 Uiso 0.335(11) 1 calc R . P D 2
H16B H 0.4310 0.3744 0.7197 0.207 Uiso 0.335(11) 1 calc R . P D 2
H16C H 0.4060 0.3164 0.7338 0.207 Uiso 0.335(11) 1 calc R . P D 2
C18 C 0.4058(6) 0.1835(5) 0.7000(5) 0.111(6) Uani 0.335(11) 1 d D U P D 2
H18A H 0.3964 0.1534 0.6802 0.166 Uiso 0.335(11) 1 calc R . P D 2
H18B H 0.4316 0.1613 0.7143 0.166 Uiso 0.335(11) 1 calc R . P D 2
H18C H 0.3853 0.1799 0.7099 0.166 Uiso 0.335(11) 1 calc R . P D 2
C22 C 0.4001(8) 0.2845(10) 0.5413(3) 0.118(5) Uani 0.328(10) 1 d D U P E 2
H22A H 0.3981 0.2315 0.5496 0.177 Uiso 0.328(10) 1 calc R . P E 2
H22B H 0.3755 0.2955 0.5229 0.177 Uiso 0.328(10) 1 calc R . P E 2
H22C H 0.4240 0.2866 0.5351 0.177 Uiso 0.328(10) 1 calc R . P E 2
C24 C 0.4078(7) 0.4312(7) 0.5552(5) 0.128(6) Uani 0.328(10) 1 d D U P E 2
H24A H 0.4320 0.4347 0.5494 0.193 Uiso 0.328(10) 1 calc R . P E 2
H24B H 0.3835 0.4430 0.5367 0.193 Uiso 0.328(10) 1 calc R . P E 2
H24C H 0.4101 0.4695 0.5720 0.193 Uiso 0.328(10) 1 calc R . P E 2
C26 C 0.3670(4) 0.3382(16) 0.5763(5) 0.118(5) Uani 0.328(10) 1 d D U P E 2
H26A H 0.3658 0.2839 0.5837 0.177 Uiso 0.328(10) 1 calc R . P E 2
H26B H 0.3690 0.3758 0.5932 0.177 Uiso 0.328(10) 1 calc R . P E 2
H26C H 0.3423 0.3493 0.5580 0.177 Uiso 0.328(10) 1 calc R . P E 2
C30 C 0.3890(7) -0.0262(18) 0.56766(19) 0.139(9) Uani 0.251(10) 1 d D U P F 2
H30A H 0.4081 -0.0426 0.5576 0.208 Uiso 0.251(10) 1 calc R . P F 2
H30B H 0.3664 -0.0639 0.5622 0.208 Uiso 0.251(10) 1 calc R . P F 2
H30C H 0.3785 0.0270 0.5603 0.208 Uiso 0.251(10) 1 calc R . P F 2
C32 C 0.3819(6) 0.0010(14) 0.6200(5) 0.118(8) Uani 0.251(10) 1 d D U P F 2
H32A H 0.3965 0.0017 0.6429 0.177 Uiso 0.251(10) 1 calc R . P F 2
H32B H 0.3714 0.0542 0.6128 0.177 Uiso 0.251(10) 1 calc R . P F 2
H32C H 0.3592 -0.0367 0.6148 0.177 Uiso 0.251(10) 1 calc R . P F 2
C34 C 0.4295(6) -0.1068(7) 0.6156(7) 0.123(8) Uani 0.251(10) 1 d D U P F 2
H34A H 0.4481 -0.1223 0.6050 0.185 Uiso 0.251(10) 1 calc R . P F 2
H34B H 0.4445 -0.1044 0.6384 0.185 Uiso 0.251(10) 1 calc R . P F 2
H34C H 0.4075 -0.1460 0.6110 0.185 Uiso 0.251(10) 1 calc R . P F 2
C37 C 0.5358(4) -0.0492(7) 0.7063(3) 0.133(4) Uani 0.476(9) 1 d D U P G 2
H37A H 0.5067 -0.0376 0.6955 0.200 Uiso 0.476(9) 1 calc GR . P G 2
H37B H 0.5403 -0.0703 0.7274 0.200 Uiso 0.476(9) 1 calc GR . P G 2
H37C H 0.5444 -0.0886 0.6942 0.200 Uiso 0.476(9) 1 calc GR . P G 2
C39 C 0.5583(5) 0.0745(9) 0.7370(3) 0.141(4) Uani 0.476(9) 1 d D U P G 2
H39A H 0.5715 0.0446 0.7565 0.212 Uiso 0.476(9) 1 calc R . P G 2
H39B H 0.5723 0.1253 0.7382 0.212 Uiso 0.476(9) 1 calc R . P G 2
H39C H 0.5298 0.0842 0.7341 0.212 Uiso 0.476(9) 1 calc R . P G 2
C41 C 0.6045(3) 0.0038(10) 0.7160(3) 0.130(4) Uani 0.476(9) 1 d D U P G 2
H41A H 0.6063 -0.0271 0.6983 0.195 Uiso 0.476(9) 1 calc R . P G 2
H41B H 0.6211 0.0519 0.7188 0.195 Uiso 0.476(9) 1 calc R . P G 2
H41C H 0.6146 -0.0283 0.7353 0.195 Uiso 0.476(9) 1 calc R . P G 2
C46 C 0.5844(4) -0.2254(6) 0.5784(2) 0.103(2) Uani 0.487(9) 1 d D U P H 2
H46A H 0.6078 -0.2003 0.5753 0.154 Uiso 0.487(9) 1 calc R . P H 2
H46B H 0.5902 -0.2818 0.5832 0.154 Uiso 0.487(9) 1 calc R . P H 2
H46C H 0.5602 -0.2199 0.5592 0.154 Uiso 0.487(9) 1 calc R . P H 2
C48 C 0.5403(3) -0.2238(7) 0.6110(3) 0.106(2) Uani 0.487(9) 1 d D U P H 2
H48A H 0.5161 -0.2185 0.5917 0.159 Uiso 0.487(9) 1 calc R . P H 2
H48B H 0.5461 -0.2802 0.6158 0.159 Uiso 0.487(9) 1 calc R . P H 2
H48C H 0.5354 -0.1977 0.6285 0.159 Uiso 0.487(9) 1 calc R . P H 2
C50 C 0.6149(3) -0.1926(7) 0.6359(2) 0.113(2) Uani 0.487(9) 1 d D U P H 2
H50A H 0.6381 -0.1675 0.6325 0.170 Uiso 0.487(9) 1 calc R . P H 2
H50B H 0.6102 -0.1665 0.6535 0.170 Uiso 0.487(9) 1 calc R . P H 2
H50C H 0.6209 -0.2490 0.6408 0.170 Uiso 0.487(9) 1 calc R . P H 2
C79 C 0.7148(6) 0.7067(6) 0.6007(5) 0.154(3) Uani 0.396(8) 1 d D U P I 2
H79A H 0.7208 0.7109 0.6234 0.230 Uiso 0.396(8) 1 calc R . P I 2
H79B H 0.7293 0.7487 0.5942 0.230 Uiso 0.396(8) 1 calc R . P I 2
H79C H 0.6855 0.7124 0.5893 0.230 Uiso 0.396(8) 1 calc R . P I 2
C81 C 0.7199(6) 0.6161(11) 0.5575(2) 0.155(3) Uani 0.396(8) 1 d D U P I 2
H81A H 0.7291 0.5638 0.5533 0.233 Uiso 0.396(8) 1 calc R . P I 2
H81B H 0.6906 0.6214 0.5459 0.233 Uiso 0.396(8) 1 calc R . P I 2
H81C H 0.7345 0.6576 0.5508 0.233 Uiso 0.396(8) 1 calc R . P I 2
C83 C 0.7748(3) 0.6120(11) 0.6124(4) 0.153(3) Uani 0.396(8) 1 d D U P I 2
H83A H 0.7831 0.5597 0.6073 0.230 Uiso 0.396(8) 1 calc R . P I 2
H83B H 0.7906 0.6534 0.6069 0.230 Uiso 0.396(8) 1 calc R . P I 2
H83C H 0.7797 0.6146 0.6349 0.230 Uiso 0.396(8) 1 calc R . P I 2
C87 C 0.8052(4) 0.4266(13) 0.7012(4) 0.163(3) Uani 0.382(7) 1 d D U P J 2
H87A H 0.8287 0.4148 0.7203 0.244 Uiso 0.382(7) 1 calc R . P J 2
H87B H 0.8092 0.4022 0.6829 0.244 Uiso 0.382(7) 1 calc R . P J 2
H87C H 0.8024 0.4842 0.6982 0.244 Uiso 0.382(7) 1 calc R . P J 2
C89 C 0.7694(6) 0.3012(6) 0.7060(4) 0.162(3) Uani 0.382(7) 1 d D U P J 2
H89A H 0.7909 0.2853 0.7257 0.243 Uiso 0.382(7) 1 calc R . P J 2
H89B H 0.7433 0.2787 0.7051 0.243 Uiso 0.382(7) 1 calc R . P J 2
H89C H 0.7759 0.2816 0.6881 0.243 Uiso 0.382(7) 1 calc R . P J 2
C91 C 0.7630(6) 0.4237(12) 0.7353(3) 0.163(3) Uani 0.382(7) 1 d D U P J 2
H91A H 0.7864 0.4052 0.7533 0.244 Uiso 0.382(7) 1 calc R . P J 2
H91B H 0.7625 0.4819 0.7350 0.244 Uiso 0.382(7) 1 calc R . P J 2
H91C H 0.7378 0.4038 0.7372 0.244 Uiso 0.382(7) 1 calc R . P J 2
S1 S 0.6262(9) 0.239(3) 0.6607(6) 0.182(4) Uani 0.270(9) 1 d D U P K 1
O3 O 0.6665(7) 0.2712(17) 0.6788(6) 0.182(4) Uani 0.270(9) 1 d D U P K 1
O4 O 0.6042(8) 0.225(2) 0.6816(7) 0.183(4) Uani 0.270(9) 1 d D U P K 1
O1 O 0.6568(9) 0.1927(17) 0.6703(7) 0.182(4) Uani 0.271(9) 1 d D U P L 2
O2 O 0.6177(9) 0.2795(17) 0.6893(6) 0.182(4) Uani 0.271(9) 1 d D U P L 2
O6 O 0.6008(9) 0.2742(16) 0.6339(6) 0.179(4) Uani 0.246(8) 1 d D U P M 3
O74 O 0.6274(13) 0.1840(15) 0.6766(7) 0.183(4) Uani 0.246(8) 1 d D U P M 3
S4 S 0.6310(10) 0.2630(14) 0.6648(6) 0.182(4) Uani 0.246(8) 1 d D U P M 3
S1A S 0.6196(8) 0.240(3) 0.6619(6) 0.181(4) Uani 0.271(9) 1 d D U P L 2
C5A C 0.4910(4) 0.7066(6) 0.6789(4) 0.117(2) Uani 0.613(10) 1 d D U P A 2
H5AA H 0.5117 0.7130 0.6695 0.175 Uiso 0.613(10) 1 calc R . P A 2
H5AB H 0.4725 0.7524 0.6735 0.175 Uiso 0.613(10) 1 calc R . P A 2
H5AC H 0.5042 0.7031 0.7019 0.175 Uiso 0.613(10) 1 calc R . P A 2
C4A C 0.4459(4) 0.6517(8) 0.6290(3) 0.118(3) Uani 0.613(10) 1 d D U P A 2
H4AA H 0.4674 0.6639 0.6208 0.177 Uiso 0.613(10) 1 calc R . P A 2
H4AB H 0.4299 0.6064 0.6175 0.177 Uiso 0.613(10) 1 calc R . P A 2
H4AC H 0.4281 0.6980 0.6263 0.177 Uiso 0.613(10) 1 calc R . P A 2
C3A C 0.4335(5) 0.6114(11) 0.6784(4) 0.114(3) Uani 0.613(10) 1 d D U P A 2
H3AA H 0.4178 0.6596 0.6780 0.171 Uiso 0.613(10) 1 calc R . P A 2
H3AB H 0.4155 0.5706 0.6651 0.171 Uiso 0.613(10) 1 calc R . P A 2
H3AC H 0.4456 0.5917 0.7001 0.171 Uiso 0.613(10) 1 calc R . P A 2
C8A C 0.5896(10) 0.3075(11) 0.7565(6) 0.118(6) Uani 0.293(9) 1 d D U P B 2
H8AA H 0.5618 0.2892 0.7445 0.178 Uiso 0.293(9) 1 calc R . P B 2
H8AB H 0.6087 0.2812 0.7485 0.178 Uiso 0.293(9) 1 calc R . P B 2
H8AC H 0.5966 0.2946 0.7788 0.178 Uiso 0.293(9) 1 calc R . P B 2
C10A C 0.6325(7) 0.4372(19) 0.7695(5) 0.114(6) Uani 0.293(9) 1 d D U P B 2
H10J H 0.6299 0.4943 0.7652 0.171 Uiso 0.293(9) 1 calc R . P B 2
H10K H 0.6408 0.4282 0.7923 0.171 Uiso 0.293(9) 1 calc R . P B 2
H10L H 0.6530 0.4148 0.7620 0.171 Uiso 0.293(9) 1 calc R . P B 2
C9A C 0.5624(8) 0.427(2) 0.7684(6) 0.129(6) Uani 0.293(9) 1 d D U P B 2
H9AA H 0.5357 0.4018 0.7580 0.193 Uiso 0.293(9) 1 calc R . P B 2
H9AB H 0.5731 0.4120 0.7907 0.193 Uiso 0.293(9) 1 calc R . P B 2
H9AC H 0.5597 0.4844 0.7664 0.193 Uiso 0.293(9) 1 calc R . P B 2
C63A C 0.7638(6) -0.0093(16) 0.6597(5) 0.126(3) Uani 0.368(10) 1 d D U P C 2
H63D H 0.7723 0.0361 0.6501 0.189 Uiso 0.368(10) 1 calc R . P C 2
H63E H 0.7859 -0.0242 0.6792 0.189 Uiso 0.368(10) 1 calc R . P C 2
H63F H 0.7573 -0.0543 0.6450 0.189 Uiso 0.368(10) 1 calc R . P C 2
C65A C 0.7426(7) 0.0804(12) 0.6920(5) 0.120(4) Uani 0.368(10) 1 d D U P C 2
H65D H 0.7547 0.1221 0.6831 0.181 Uiso 0.368(10) 1 calc R . P C 2
H65E H 0.7207 0.1032 0.6977 0.181 Uiso 0.368(10) 1 calc R . P C 2
H65F H 0.7636 0.0580 0.7107 0.181 Uiso 0.368(10) 1 calc R . P C 2
C64A C 0.7069(7) -0.0482(14) 0.6820(6) 0.123(4) Uani 0.368(10) 1 d D U P C 2
H64D H 0.7284 -0.0704 0.7006 0.184 Uiso 0.368(10) 1 calc R . P C 2
H64E H 0.6858 -0.0238 0.6884 0.184 Uiso 0.368(10) 1 calc R . P C 2
H64F H 0.6948 -0.0907 0.6668 0.184 Uiso 0.368(10) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.912(2) . ?
Cr1 F8 1.914(2) . ?
Cr1 O7 1.944(3) . ?
Cr1 O9 1.956(3) . ?
Cr1 O36 1.954(3) . ?
Cr1 O38 1.958(3) . ?
Cr2 F1 1.899(2) . ?
Cr2 F2 1.906(2) . ?
Cr2 O8 1.949(3) . ?
Cr2 O10 1.954(3) . ?
Cr2 O11 1.949(3) . ?
Cr2 O13 1.962(4) . ?
Cr3 F2 1.903(2) . ?
Cr3 F3 1.905(2) . ?
Cr3 O12 1.951(4) . ?
Cr3 O14 1.949(4) . ?
Cr3 O15 1.948(3) . ?
Cr3 O17 1.951(4) . ?
Cr4 F3 1.917(2) . ?
Cr4 F4 1.916(2) . ?
Cr4 O16 1.948(4) . ?
Cr4 O18 1.950(3) . ?
Cr4 O19 1.950(4) . ?
Cr4 O21 1.942(3) . ?
Cr5 F4 1.917(2) . ?
Cr5 F5 1.911(2) . ?
Cr5 O20 1.944(3) . ?
Cr5 O22 1.948(3) . ?
Cr5 O23 1.956(3) . ?
Cr5 O25 1.959(3) . ?
Cr6 F5 1.903(2) . ?
Cr6 F6 1.907(2) . ?
Cr6 O24 1.950(3) . ?
Cr6 O26 1.956(3) . ?
Cr6 O27 1.948(3) . ?
Cr6 O29 1.958(3) . ?
Cr7 F6 1.910(2) . ?
Cr7 F7 1.899(2) . ?
Cr7 O28 1.948(3) . ?
Cr7 O30 1.956(3) . ?
Cr7 O31 1.952(3) . ?
Cr7 O33 1.943(3) . ?
Cr8 F7 1.909(2) . ?
Cr8 F8 1.917(2) . ?
Cr8 O32 1.944(3) . ?
Cr8 O34 1.956(3) . ?
Cr8 O35 1.953(3) . ?
Cr8 O37 1.949(3) . ?
O7 C1 1.252(5) . ?
O8 C1 1.245(6) . ?
O9 C6 1.265(6) . ?
O10 C6 1.240(6) . ?
O11 C11 1.237(6) . ?
O12 C11 1.226(6) . ?
O13 C19 1.248(6) . ?
O14 C19 1.243(6) . ?
O15 C27 1.230(6) . ?
O16 C27 1.223(6) . ?
O17 C35 1.250(6) . ?
O18 C35 1.243(6) . ?
O19 C43 1.245(6) . ?
O20 C43 1.235(6) . ?
O21 C51 1.249(6) . ?
O22 C51 1.238(6) . ?
O23 C56 1.240(6) . ?
O24 C56 1.240(6) . ?
O25 C61 1.236(6) . ?
O26 C61 1.250(6) . ?
O27 C66 1.235(6) . ?
O28 C66 1.260(6) . ?
O29 C71 1.249(6) . ?
O30 C71 1.256(6) . ?
O31 C76 1.252(6) . ?
O32 C76 1.245(6) . ?
O33 C84 1.236(6) . ?
O34 C84 1.257(6) . ?
O35 C92 1.248(5) . ?
O36 C92 1.250(5) . ?
O37 C97 1.249(5) . ?
O38 C97 1.257(5) . ?
C1 C2 1.508(7) . ?
C2 C3 1.545(15) . ?
C2 C4 1.496(16) . ?
C2 C5 1.554(16) . ?
C2 C5A 1.531(12) . ?
C2 C4A 1.609(13) . ?
C2 C3A 1.473(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.525(7) . ?
C7 C8 1.494(11) . ?
C7 C9 1.520(12) . ?
C7 C10 1.508(12) . ?
C7 C8A 1.511(18) . ?
C7 C10A 1.495(17) . ?
C7 C9A 1.524(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.525(4) . ?
C12 C13 1.524(4) . ?
C12 C15 1.525(4) . ?
C12 C17 1.525(4) . ?
C12 C14 1.525(4) . ?
C12 C16 1.524(4) . ?
C12 C18 1.525(4) . ?
C19 C20 1.520(4) . ?
C20 C21 1.520(4) . ?
C20 C23 1.521(4) . ?
C20 C25 1.520(4) . ?
C20 C22 1.520(4) . ?
C20 C24 1.519(4) . ?
C20 C26 1.520(4) . ?
C27 C28 1.524(4) . ?
C28 C29 1.523(4) . ?
C28 C31 1.523(4) . ?
C28 C33 1.523(4) . ?
C28 C30 1.523(4) . ?
C28 C32 1.523(4) . ?
C28 C34 1.523(4) . ?
C35 C36 1.507(4) . ?
C36 C38 1.507(4) . ?
C36 C40 1.508(5) . ?
C36 C42 1.506(4) . ?
C36 C37 1.508(5) . ?
C36 C39 1.506(5) . ?
C36 C41 1.507(5) . ?
C43 C44 1.518(4) . ?
C44 C45 1.517(4) . ?
C44 C47 1.519(4) . ?
C44 C49 1.519(4) . ?
C44 C46 1.520(4) . ?
C44 C48 1.517(4) . ?
C44 C50 1.518(4) . ?
C51 C52 1.527(7) . ?
C52 C53 1.542(10) . ?
C52 C54 1.509(10) . ?
C52 C55 1.510(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.518(7) . ?
C57 C58 1.466(13) . ?
C57 C59 1.513(13) . ?
C57 C60 1.414(11) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.520(7) . ?
C62 C63 1.557(13) . ?
C62 C64 1.553(12) . ?
C62 C65 1.465(12) . ?
C62 C63A 1.554(16) . ?
C62 C65A 1.535(16) . ?
C62 C64A 1.494(16) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.521(7) . ?
C67 C68 1.535(10) . ?
C67 C69 1.516(10) . ?
C67 C70 1.507(10) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.524(7) . ?
C72 C73 1.506(11) . ?
C72 C74 1.508(10) . ?
C72 C75 1.475(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.530(5) . ?
C77 C78 1.530(5) . ?
C77 C80 1.531(5) . ?
C77 C82 1.529(5) . ?
C77 C79 1.530(5) . ?
C77 C81 1.530(5) . ?
C77 C83 1.531(5) . ?
C84 C85 1.525(5) . ?
C85 C86 1.525(5) . ?
C85 C88 1.524(5) . ?
C85 C90 1.525(5) . ?
C85 C87 1.526(5) . ?
C85 C89 1.526(5) . ?
C85 C91 1.525(5) . ?
C92 C93 1.523(6) . ?
C93 C94 1.506(8) . ?
C93 C95 1.519(8) . ?
C93 C96 1.527(8) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.518(6) . ?
C98 C99 1.538(8) . ?
C98 C100 1.519(9) . ?
C98 C101 1.531(9) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.449(19) . ?
S1 O4 1.434(19) . ?
O1 S1A 1.44(2) . ?
O2 S1A 1.423(19) . ?
O6 S4 1.421(18) . ?
O74 S4 1.442(18) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.60(10) . . ?
F1 Cr1 O7 92.70(12) . . ?
F1 Cr1 O9 90.32(12) . . ?
F1 Cr1 O36 177.29(12) . . ?
F1 Cr1 O38 85.60(11) . . ?
F8 Cr1 O7 176.05(12) . . ?
F8 Cr1 O9 89.76(12) . . ?
F8 Cr1 O36 90.48(11) . . ?
F8 Cr1 O38 89.97(11) . . ?
O7 Cr1 O9 92.39(15) . . ?
O7 Cr1 O36 86.32(13) . . ?
O7 Cr1 O38 88.13(14) . . ?
O9 Cr1 O38 175.90(13) . . ?
O36 Cr1 O9 87.20(14) . . ?
O36 Cr1 O38 96.89(13) . . ?
F1 Cr2 F2 89.11(10) . . ?
F1 Cr2 O8 91.62(13) . . ?
F1 Cr2 O10 90.75(12) . . ?
F1 Cr2 O11 178.44(14) . . ?
F1 Cr2 O13 90.58(13) . . ?
F2 Cr2 O8 178.66(15) . . ?
F2 Cr2 O10 89.30(13) . . ?
F2 Cr2 O11 91.97(13) . . ?
F2 Cr2 O13 91.66(13) . . ?
O8 Cr2 O10 91.81(16) . . ?
O8 Cr2 O13 87.21(16) . . ?
O10 Cr2 O13 178.37(15) . . ?
O11 Cr2 O8 87.32(15) . . ?
O11 Cr2 O10 88.13(15) . . ?
O11 Cr2 O13 90.52(16) . . ?
F2 Cr3 F3 90.20(10) . . ?
F2 Cr3 O12 90.92(13) . . ?
F2 Cr3 O14 92.15(13) . . ?
F2 Cr3 O15 176.68(14) . . ?
F2 Cr3 O17 89.90(14) . . ?
F3 Cr3 O12 178.45(14) . . ?
F3 Cr3 O14 90.81(13) . . ?
F3 Cr3 O15 93.11(14) . . ?
F3 Cr3 O17 90.70(13) . . ?
O14 Cr3 O12 90.22(18) . . ?
O14 Cr3 O17 177.45(16) . . ?
O15 Cr3 O12 85.78(16) . . ?
O15 Cr3 O14 87.56(18) . . ?
O15 Cr3 O17 90.30(18) . . ?
O17 Cr3 O12 88.23(18) . . ?
F3 Cr4 O16 92.24(13) . . ?
F3 Cr4 O18 90.58(13) . . ?
F3 Cr4 O19 176.55(13) . . ?
F3 Cr4 O21 87.48(13) . . ?
F4 Cr4 F3 91.80(10) . . ?
F4 Cr4 O16 175.71(14) . . ?
F4 Cr4 O18 90.00(14) . . ?
F4 Cr4 O19 90.85(14) . . ?
F4 Cr4 O21 90.16(12) . . ?
O16 Cr4 O18 91.42(18) . . ?
O16 Cr4 O19 85.17(17) . . ?
O19 Cr4 O18 87.22(17) . . ?
O21 Cr4 O16 88.55(17) . . ?
O21 Cr4 O18 178.05(16) . . ?
O21 Cr4 O19 94.72(16) . . ?
F4 Cr5 O20 92.08(13) . . ?
F4 Cr5 O22 90.24(12) . . ?
F4 Cr5 O23 177.71(14) . . ?
F4 Cr5 O25 90.42(13) . . ?
F5 Cr5 F4 89.79(10) . . ?
F5 Cr5 O20 177.39(13) . . ?
F5 Cr5 O22 87.57(12) . . ?
F5 Cr5 O23 92.16(13) . . ?
F5 Cr5 O25 91.24(12) . . ?
O20 Cr5 O22 94.24(15) . . ?
O20 Cr5 O23 86.01(15) . . ?
O20 Cr5 O25 86.93(15) . . ?
O22 Cr5 O23 88.64(15) . . ?
O22 Cr5 O25 178.64(15) . . ?
O23 Cr5 O25 90.74(16) . . ?
F5 Cr6 F6 89.66(10) . . ?
F5 Cr6 O24 93.05(13) . . ?
F5 Cr6 O26 91.29(13) . . ?
F5 Cr6 O27 179.35(16) . . ?
F5 Cr6 O29 89.67(13) . . ?
F6 Cr6 O24 177.29(13) . . ?
F6 Cr6 O26 90.51(13) . . ?
F6 Cr6 O27 90.41(13) . . ?
F6 Cr6 O29 92.21(12) . . ?
O24 Cr6 O26 89.38(17) . . ?
O24 Cr6 O29 87.85(16) . . ?
O26 Cr6 O29 177.12(15) . . ?
O27 Cr6 O24 86.88(15) . . ?
O27 Cr6 O26 88.07(16) . . ?
O27 Cr6 O29 90.97(16) . . ?
F6 Cr7 O28 92.35(12) . . ?
F6 Cr7 O30 91.15(12) . . ?
F6 Cr7 O31 178.08(13) . . ?
F6 Cr7 O33 89.36(13) . . ?
F7 Cr7 F6 89.43(10) . . ?
F7 Cr7 O28 177.78(13) . . ?
F7 Cr7 O30 90.46(12) . . ?
F7 Cr7 O31 91.77(12) . . ?
F7 Cr7 O33 91.10(12) . . ?
O28 Cr7 O30 90.84(15) . . ?
O28 Cr7 O31 86.48(14) . . ?
O31 Cr7 O30 87.34(16) . . ?
O33 Cr7 O28 87.58(15) . . ?
O33 Cr7 O30 178.36(14) . . ?
O33 Cr7 O31 92.12(17) . . ?
F7 Cr8 F8 89.58(10) . . ?
F7 Cr8 O32 93.54(12) . . ?
F7 Cr8 O34 90.25(12) . . ?
F7 Cr8 O35 177.55(13) . . ?
F7 Cr8 O37 85.41(11) . . ?
F8 Cr8 O32 176.23(13) . . ?
F8 Cr8 O34 90.53(13) . . ?
F8 Cr8 O35 90.52(12) . . ?
F8 Cr8 O37 90.41(11) . . ?
O32 Cr8 O34 91.57(16) . . ?
O32 Cr8 O35 86.46(14) . . ?
O32 Cr8 O37 87.74(14) . . ?
O35 Cr8 O34 87.30(14) . . ?
O37 Cr8 O34 175.56(14) . . ?
O37 Cr8 O35 97.04(13) . . ?
Cr2 F1 Cr1 124.97(12) . . ?
Cr3 F2 Cr2 124.64(12) . . ?
Cr3 F3 Cr4 124.19(11) . . ?
Cr4 F4 Cr5 124.23(12) . . ?
Cr6 F5 Cr5 124.13(12) . . ?
Cr6 F6 Cr7 123.88(12) . . ?
Cr7 F7 Cr8 124.00(11) . . ?
Cr1 F8 Cr8 124.76(12) . . ?
C1 O7 Cr1 135.0(3) . . ?
C1 O8 Cr2 134.4(3) . . ?
C6 O9 Cr1 132.6(3) . . ?
C6 O10 Cr2 135.6(3) . . ?
C11 O11 Cr2 134.8(3) . . ?
C11 O12 Cr3 134.4(3) . . ?
C19 O13 Cr2 132.7(3) . . ?
C19 O14 Cr3 135.6(3) . . ?
C27 O15 Cr3 134.3(3) . . ?
C27 O16 Cr4 135.3(3) . . ?
C35 O17 Cr3 134.7(3) . . ?
C35 O18 Cr4 134.5(3) . . ?
C43 O19 Cr4 134.7(3) . . ?
C43 O20 Cr5 134.1(3) . . ?
C51 O21 Cr4 133.5(3) . . ?
C51 O22 Cr5 132.8(3) . . ?
C56 O23 Cr5 132.2(3) . . ?
C56 O24 Cr6 135.6(3) . . ?
C61 O25 Cr5 136.1(3) . . ?
C61 O26 Cr6 132.0(3) . . ?
C66 O27 Cr6 130.9(3) . . ?
C66 O28 Cr7 134.1(3) . . ?
C71 O29 Cr6 135.8(3) . . ?
C71 O30 Cr7 129.4(3) . . ?
C76 O31 Cr7 131.7(3) . . ?
C76 O32 Cr8 134.5(3) . . ?
C84 O33 Cr7 134.9(3) . . ?
C84 O34 Cr8 130.2(3) . . ?
C92 O35 Cr8 133.7(3) . . ?
C92 O36 Cr1 134.0(3) . . ?
C97 O37 Cr8 130.9(3) . . ?
C97 O38 Cr1 131.0(3) . . ?
O7 C1 C2 116.8(5) . . ?
O8 C1 O7 124.9(4) . . ?
O8 C1 C2 118.2(5) . . ?
C1 C2 C3 107.4(12) . . ?
C1 C2 C5 104.2(8) . . ?
C1 C2 C5A 112.9(6) . . ?
C1 C2 C4A 101.5(6) . . ?
C3 C2 C5 106.5(13) . . ?
C4 C2 C1 113.9(9) . . ?
C4 C2 C3 110.8(16) . . ?
C4 C2 C5 113.4(12) . . ?
C5A C2 C4A 100.1(8) . . ?
C3A C2 C1 115.0(9) . . ?
C3A C2 C5A 116.2(9) . . ?
C3A C2 C4A 108.9(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 116.7(5) . . ?
O10 C6 O9 125.5(4) . . ?
O10 C6 C7 117.8(5) . . ?
C8 C7 C6 112.5(6) . . ?
C8 C7 C9 108.7(9) . . ?
C8 C7 C10 114.5(9) . . ?
C9 C7 C6 107.7(7) . . ?
C10 C7 C6 106.8(6) . . ?
C10 C7 C9 106.3(9) . . ?
C8A C7 C6 108.3(11) . . ?
C8A C7 C9A 100.9(18) . . ?
C10A C7 C6 116.2(10) . . ?
C10A C7 C8A 117.6(17) . . ?
C10A C7 C9A 107.3(18) . . ?
C9A C7 C6 104.7(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 116.9(5) . . ?
O12 C11 O11 125.6(4) . . ?
O12 C11 C12 117.4(5) . . ?
C11 C12 C15 112.0(5) . . ?
C11 C12 C17 105.1(6) . . ?
C11 C12 C18 109.7(7) . . ?
C13 C12 C11 110.2(6) . . ?
C13 C12 C15 109.8(3) . . ?
C13 C12 C17 110.0(3) . . ?
C17 C12 C15 109.7(3) . . ?
C14 C12 C11 104.7(9) . . ?
C14 C12 C18 109.9(3) . . ?
C16 C12 C11 112.5(9) . . ?
C16 C12 C14 110.0(3) . . ?
C16 C12 C18 109.9(3) . . ?
O13 C19 C20 117.2(5) . . ?
O14 C19 O13 125.4(4) . . ?
O14 C19 C20 117.4(5) . . ?
C19 C20 C23 107.5(6) . . ?
C19 C20 C25 109.2(6) . . ?
C19 C20 C22 109.9(8) . . ?
C21 C20 C19 110.7(6) . . ?
C21 C20 C23 111.4(5) . . ?
C21 C20 C25 106.7(9) . . ?
C25 C20 C23 111.3(5) . . ?
C24 C20 C19 114.0(9) . . ?
C24 C20 C22 111.5(6) . . ?
C24 C20 C26 111.5(5) . . ?
C26 C20 C19 102.6(9) . . ?
C26 C20 C22 106.6(13) . . ?
O15 C27 C28 117.8(5) . . ?
O16 C27 O15 126.0(4) . . ?
O16 C27 C28 116.1(5) . . ?
C27 C28 C34 107.5(9) . . ?
C29 C28 C27 111.3(5) . . ?
C31 C28 C27 108.6(6) . . ?
C31 C28 C29 110.4(3) . . ?
C33 C28 C27 105.4(5) . . ?
C33 C28 C29 110.5(3) . . ?
C33 C28 C31 110.5(3) . . ?
C30 C28 C27 106.0(10) . . ?
C30 C28 C34 110.3(3) . . ?
C32 C28 C27 112.1(9) . . ?
C32 C28 C30 110.4(3) . . ?
C32 C28 C34 110.4(3) . . ?
O17 C35 C36 117.5(5) . . ?
O18 C35 O17 125.4(4) . . ?
O18 C35 C36 117.0(5) . . ?
C35 C36 C38 109.5(6) . . ?
C35 C36 C40 105.6(7) . . ?
C35 C36 C37 103.2(6) . . ?
C35 C36 C41 111.5(7) . . ?
C38 C36 C40 108.0(3) . . ?
C42 C36 C35 116.7(7) . . ?
C42 C36 C38 108.5(3) . . ?
C42 C36 C40 108.3(4) . . ?
C39 C36 C35 116.5(7) . . ?
C39 C36 C37 108.5(4) . . ?
C39 C36 C41 108.5(4) . . ?
C41 C36 C37 108.2(3) . . ?
O19 C43 C44 116.5(5) . . ?
O20 C43 O19 124.9(4) . . ?
O20 C43 C44 118.6(5) . . ?
C43 C44 C47 109.5(5) . . ?
C43 C44 C49 104.4(5) . . ?
C43 C44 C46 107.9(6) . . ?
C45 C44 C43 114.0(6) . . ?
C45 C44 C47 109.7(3) . . ?
C45 C44 C49 109.9(3) . . ?
C49 C44 C47 109.2(3) . . ?
C48 C44 C43 114.9(6) . . ?
C48 C44 C46 109.6(3) . . ?
C48 C44 C50 110.0(3) . . ?
C50 C44 C43 105.0(6) . . ?
C50 C44 C46 109.3(3) . . ?
O21 C51 C52 116.9(5) . . ?
O22 C51 O21 125.6(4) . . ?
O22 C51 C52 117.5(5) . . ?
C51 C52 C53 109.7(6) . . ?
C54 C52 C51 104.2(5) . . ?
C54 C52 C53 110.8(8) . . ?
C54 C52 C55 112.0(7) . . ?
C55 C52 C51 111.6(6) . . ?
C55 C52 C53 108.6(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.7(4) . . ?
O23 C56 C57 116.0(5) . . ?
O24 C56 C57 118.3(6) . . ?
C58 C57 C56 107.3(7) . . ?
C58 C57 C59 100.0(8) . . ?
C59 C57 C56 106.4(7) . . ?
C60 C57 C56 114.9(7) . . ?
C60 C57 C58 117.9(9) . . ?
C60 C57 C59 108.7(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.5(4) . . ?
O25 C61 C62 117.5(5) . . ?
O26 C61 C62 116.9(5) . . ?
C61 C62 C63 105.4(6) . . ?
C61 C62 C64 107.0(7) . . ?
C61 C62 C63A 106.5(9) . . ?
C61 C62 C65A 106.0(10) . . ?
C64 C62 C63 103.5(9) . . ?
C65 C62 C61 114.8(8) . . ?
C65 C62 C63 115.8(9) . . ?
C65 C62 C64 109.5(10) . . ?
C65A C62 C63A 100.9(14) . . ?
C64A C62 C61 116.8(11) . . ?
C64A C62 C63A 117.8(14) . . ?
C64A C62 C65A 107.1(16) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 126.0(4) . . ?
O27 C66 C67 116.6(5) . . ?
O28 C66 C67 117.4(5) . . ?
C66 C67 C68 106.9(6) . . ?
C69 C67 C66 111.7(5) . . ?
C69 C67 C68 110.6(7) . . ?
C70 C67 C66 107.9(6) . . ?
C70 C67 C68 107.5(7) . . ?
C70 C67 C69 111.9(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.5(4) . . ?
O29 C71 C72 117.9(5) . . ?
O30 C71 C72 116.5(5) . . ?
C73 C72 C71 105.5(6) . . ?
C73 C72 C74 108.7(7) . . ?
C74 C72 C71 111.8(6) . . ?
C75 C72 C71 110.9(6) . . ?
C75 C72 C73 106.8(8) . . ?
C75 C72 C74 112.6(8) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 117.2(5) . . ?
O32 C76 O31 125.6(4) . . ?
O32 C76 C77 117.2(5) . . ?
C76 C77 C78 110.4(7) . . ?
C76 C77 C80 103.1(6) . . ?
C76 C77 C83 100.1(8) . . ?
C78 C77 C80 110.5(3) . . ?
C82 C77 C76 111.0(6) . . ?
C82 C77 C78 110.9(3) . . ?
C82 C77 C80 110.7(3) . . ?
C79 C77 C76 113.6(8) . . ?
C79 C77 C81 110.8(3) . . ?
C79 C77 C83 110.7(3) . . ?
C81 C77 C76 110.6(8) . . ?
C81 C77 C83 110.6(3) . . ?
O33 C84 O34 126.7(4) . . ?
O33 C84 C85 117.1(5) . . ?
O34 C84 C85 116.2(5) . . ?
C84 C85 C86 107.7(7) . . ?
C84 C85 C90 107.0(7) . . ?
C84 C85 C87 104.0(8) . . ?
C84 C85 C89 107.8(8) . . ?
C84 C85 C91 117.9(8) . . ?
C86 C85 C90 108.9(4) . . ?
C88 C85 C84 114.6(7) . . ?
C88 C85 C86 109.2(4) . . ?
C88 C85 C90 109.3(4) . . ?
C89 C85 C87 108.8(4) . . ?
C91 C85 C87 109.0(4) . . ?
C91 C85 C89 109.0(4) . . ?
O35 C92 O36 125.0(4) . . ?
O35 C92 C93 117.0(4) . . ?
O36 C92 C93 117.9(4) . . ?
C92 C93 C96 110.5(4) . . ?
C94 C93 C92 105.3(4) . . ?
C94 C93 C95 111.4(6) . . ?
C94 C93 C96 109.3(5) . . ?
C95 C93 C92 110.6(4) . . ?
C95 C93 C96 109.8(5) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 124.2(4) . . ?
O37 C97 C98 118.0(4) . . ?
O38 C97 C98 117.7(4) . . ?
C97 C98 C99 103.7(4) . . ?
C97 C98 C100 112.1(5) . . ?
C97 C98 C101 111.0(5) . . ?
C100 C98 C99 110.7(6) . . ?
C100 C98 C101 109.9(6) . . ?
C101 C98 C99 109.3(6) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 109.2(16) . . ?
O6 S4 O74 110.4(16) . . ?
O2 S1A O1 110.1(17) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.718
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_arepw1442_1_250_00
_database_code_depnum_ccdc_archive 'CCDC 1920755'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.88(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.76 S0.88'
_chemical_formula_weight         2242.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.9090(12)
_cell_length_b                   16.6118(4)
_cell_length_c                   44.8078(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.483(5)
_cell_angle_gamma                90
_cell_volume                     24178.9(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10465
_cell_measurement_temperature    249.9(5)
_cell_measurement_theta_max      26.0800
_cell_measurement_theta_min      3.5010
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9378
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            61003
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.235
_diffrn_ambient_temperature      249.9(5)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  10.00   1.00   20.00    --  -18.77 -99.00  90.00   26
  2  ω     18.00  88.00   1.00   20.00    --   20.10  57.00  60.00   70
  3  ω     -7.00  81.00   1.00   20.00    --   20.10  37.00-150.00   88
  4  ω     24.00  61.00   1.00   20.00    --   20.10 -99.00   0.00   37
  5  ω    -49.00   6.00   1.00   20.00    --   20.10 -57.00 -90.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13254
_reflns_number_total             24666
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24666
_refine_ls_number_restraints     977
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+30.2077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 O74-O6
 2.4 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57478(2) 0.51583(4) 0.66361(2) 0.0344(2) Uani 1 1 d . . . . .
Cr2 Cr 0.49832(2) 0.38516(5) 0.65881(2) 0.0420(2) Uani 1 1 d . . . . .
Cr3 Cr 0.48181(3) 0.18916(5) 0.63807(2) 0.0437(2) Uani 1 1 d . . . . .
Cr4 Cr 0.53045(3) 0.05129(5) 0.60890(2) 0.0417(2) Uani 1 1 d . . . . .
Cr5 Cr 0.61285(2) 0.04761(4) 0.58564(2) 0.0379(2) Uani 1 1 d . . . . .
Cr6 Cr 0.68797(2) 0.18043(5) 0.59016(2) 0.0403(2) Uani 1 1 d . . . . .
Cr7 Cr 0.69799(2) 0.38004(5) 0.60405(2) 0.0374(2) Uani 1 1 d . . . . .
Cr8 Cr 0.65893(2) 0.51216(5) 0.64235(2) 0.0358(2) Uani 1 1 d . . . . .
F1 F 0.54013(8) 0.42611(15) 0.64499(6) 0.0385(6) Uani 1 1 d . . . . .
F2 F 0.51697(8) 0.27873(15) 0.65555(6) 0.0394(7) Uani 1 1 d . . . . .
F3 F 0.51491(8) 0.15976(14) 0.61392(6) 0.0371(6) Uani 1 1 d . . . . .
F4 F 0.58487(8) 0.08438(15) 0.61297(6) 0.0389(6) Uani 1 1 d . . . . .
F5 F 0.63241(8) 0.15474(14) 0.58427(6) 0.0375(6) Uani 1 1 d . . . . .
F6 F 0.68433(8) 0.27408(15) 0.61371(6) 0.0389(6) Uani 1 1 d . . . . .
F7 F 0.65379(7) 0.42122(14) 0.61492(6) 0.0353(6) Uani 1 1 d . . . . .
F8 F 0.62084(7) 0.46225(15) 0.65864(6) 0.0372(6) Uani 1 1 d . . . . .
O7 O 0.52977(10) 0.57728(19) 0.66809(9) 0.0484(9) Uani 1 1 d . . . . .
O8 O 0.47764(11) 0.4930(2) 0.66123(11) 0.0661(12) Uani 1 1 d . . . . .
O9 O 0.58948(10) 0.4678(2) 0.70623(8) 0.0461(9) Uani 1 1 d . . . . .
O10 O 0.53582(12) 0.3893(2) 0.70349(8) 0.0506(9) Uani 1 1 d . . . . .
O11 O 0.45608(11) 0.3454(2) 0.67397(10) 0.0635(12) Uani 1 1 d . . . . .
O12 O 0.44772(13) 0.2163(2) 0.66294(11) 0.0712(13) Uani 1 1 d . . . . .
O13 O 0.45902(11) 0.3821(2) 0.61436(10) 0.0597(11) Uani 1 1 d . . . . .
O14 O 0.44584(11) 0.2533(2) 0.60204(9) 0.0608(11) Uani 1 1 d . . . . .
O15 O 0.44385(12) 0.1000(2) 0.62121(12) 0.0762(14) Uani 1 1 d . . . . .
O16 O 0.47611(12) 0.0106(2) 0.60342(11) 0.0677(12) Uani 1 1 d . . . . .
O17 O 0.51532(14) 0.1226(2) 0.67380(9) 0.0614(11) Uani 1 1 d . . . . .
O18 O 0.54930(12) 0.0351(2) 0.65522(9) 0.0624(11) Uani 1 1 d . . . . .
O19 O 0.54447(14) -0.0605(2) 0.60556(11) 0.0670(12) Uani 1 1 d . . . . .
O20 O 0.59535(12) -0.0635(2) 0.58740(9) 0.0529(10) Uani 1 1 d . . . . .
O21 O 0.51086(11) 0.0718(2) 0.56278(9) 0.0512(9) Uani 1 1 d . . . . .
O22 O 0.56498(11) 0.0752(2) 0.54805(8) 0.0485(9) Uani 1 1 d . . . . .
O23 O 0.63969(12) 0.0075(2) 0.55712(9) 0.0556(10) Uani 1 1 d . . . . .
O24 O 0.69436(12) 0.0860(2) 0.56649(10) 0.0571(10) Uani 1 1 d . . . . .
O25 O 0.66175(11) 0.0220(2) 0.62324(9) 0.0502(9) Uani 1 1 d . . . . .
O26 O 0.70857(11) 0.1185(2) 0.62996(9) 0.0535(10) Uani 1 1 d . . . . .
O27 O 0.74506(11) 0.2065(2) 0.59659(10) 0.0567(10) Uani 1 1 d . . . . .
O28 O 0.74452(11) 0.3408(2) 0.59391(9) 0.0505(9) Uani 1 1 d . . . . .
O29 O 0.66822(11) 0.2390(2) 0.54915(8) 0.0486(9) Uani 1 1 d . . . . .
O30 O 0.66097(11) 0.3680(2) 0.55932(8) 0.0477(9) Uani 1 1 d . . . . .
O31 O 0.71160(11) 0.4873(2) 0.59285(9) 0.0543(10) Uani 1 1 d . . . . .
O32 O 0.69611(11) 0.5694(2) 0.62613(9) 0.0530(10) Uani 1 1 d . . . . .
O33 O 0.73589(10) 0.3909(2) 0.64825(9) 0.0498(9) Uani 1 1 d . . . . .
O34 O 0.70496(11) 0.4603(2) 0.67597(8) 0.0542(10) Uani 1 1 d . . . . .
O35 O 0.66583(10) 0.6027(2) 0.67159(9) 0.0481(9) Uani 1 1 d . . . . .
O36 O 0.61014(10) 0.60663(19) 0.68470(8) 0.0441(9) Uani 1 1 d . . . . .
O37 O 0.61338(10) 0.55729(19) 0.60644(8) 0.0419(8) Uani 1 1 d . . . . .
O38 O 0.55775(10) 0.55654(19) 0.61964(8) 0.0414(8) Uani 1 1 d . . . . .
C1 C 0.49339(16) 0.5614(3) 0.66539(13) 0.0473(14) Uani 1 1 d . . . . .
C2 C 0.4662(2) 0.6325(4) 0.6657(2) 0.0782(18) Uani 1 1 d D U . . .
C3 C 0.4256(8) 0.597(2) 0.6667(8) 0.086(4) Uani 0.379(11) 1 d D U P A 1
H3A H 0.4318 0.5599 0.6845 0.128 Uiso 0.379(11) 1 calc R . P A 1
H3B H 0.4085 0.6406 0.6695 0.128 Uiso 0.379(11) 1 calc R . P A 1
H3C H 0.4110 0.5692 0.6468 0.128 Uiso 0.379(11) 1 calc R . P A 1
C4 C 0.4588(7) 0.6914(11) 0.6385(5) 0.089(2) Uani 0.379(11) 1 d D U P A 1
H4A H 0.4413 0.7347 0.6405 0.134 Uiso 0.379(11) 1 calc R . P A 1
H4B H 0.4849 0.7133 0.6393 0.134 Uiso 0.379(11) 1 calc R . P A 1
H4C H 0.4455 0.6638 0.6182 0.134 Uiso 0.379(11) 1 calc R . P A 1
C5 C 0.4901(6) 0.6753(12) 0.6989(5) 0.090(3) Uani 0.379(11) 1 d D U P A 1
H5A H 0.4947 0.6370 0.7162 0.135 Uiso 0.379(11) 1 calc R . P A 1
H5B H 0.5163 0.6951 0.6991 0.135 Uiso 0.379(11) 1 calc R . P A 1
H5C H 0.4738 0.7200 0.7017 0.135 Uiso 0.379(11) 1 calc R . P A 1
C6 C 0.57074(17) 0.4204(3) 0.71825(12) 0.0439(13) Uani 1 1 d . . . . .
C7 C 0.5919(2) 0.3990(5) 0.75352(15) 0.0802(18) Uani 1 1 d D U . . .
C8 C 0.5656(3) 0.3451(7) 0.7656(2) 0.100(3) Uani 0.762(8) 1 d D U P B 1
H8A H 0.5396 0.3717 0.7625 0.149 Uiso 0.762(8) 1 calc R . P B 1
H8B H 0.5603 0.2947 0.7539 0.149 Uiso 0.762(8) 1 calc R . P B 1
H8C H 0.5799 0.3343 0.7883 0.149 Uiso 0.762(8) 1 calc R . P B 1
C9 C 0.6002(4) 0.4769(7) 0.7724(2) 0.116(4) Uani 0.762(8) 1 d D U P B 1
H9A H 0.5742 0.5018 0.7705 0.174 Uiso 0.762(8) 1 calc R . P B 1
H9B H 0.6159 0.4656 0.7948 0.174 Uiso 0.762(8) 1 calc R . P B 1
H9C H 0.6156 0.5132 0.7641 0.174 Uiso 0.762(8) 1 calc R . P B 1
C10 C 0.6333(3) 0.3627(8) 0.7574(2) 0.114(3) Uani 0.762(8) 1 d D U P B 1
H10A H 0.6291 0.3125 0.7455 0.171 Uiso 0.762(8) 1 calc R . P B 1
H10B H 0.6485 0.3999 0.7491 0.171 Uiso 0.762(8) 1 calc R . P B 1
H10C H 0.6488 0.3524 0.7799 0.171 Uiso 0.762(8) 1 calc R . P B 1
C11 C 0.44047(16) 0.2790(4) 0.67491(13) 0.0493(14) Uani 1 1 d D . . . .
C12 C 0.41109(17) 0.2732(3) 0.69288(15) 0.079(2) Uani 1 1 d D U . . .
C19 C 0.43963(15) 0.3274(4) 0.59651(12) 0.0512(14) Uani 1 1 d D . . . .
C20 C 0.40440(16) 0.3497(4) 0.56554(12) 0.0804(19) Uani 1 1 d D U . . .
C27 C 0.44654(16) 0.0341(3) 0.60957(13) 0.0493(14) Uani 1 1 d D . . . .
C28 C 0.41039(15) -0.0234(3) 0.60295(14) 0.081(2) Uani 1 1 d D U . . .
C35 C 0.54027(18) 0.0655(4) 0.67709(12) 0.0511(14) Uani 1 1 d D . . . .
C36 C 0.55945(19) 0.0308(4) 0.71061(13) 0.103(2) Uani 1 1 d D U . . .
C43 C 0.57188(19) -0.0960(3) 0.59913(13) 0.0510(14) Uani 1 1 d D . . . .
C44 C 0.57776(16) -0.1855(2) 0.60634(12) 0.0748(16) Uani 1 1 d D U . . .
C51 C 0.52793(17) 0.0908(3) 0.54391(12) 0.0441(13) Uani 1 1 d . . . . .
C52 C 0.5030(2) 0.1391(4) 0.51435(15) 0.0706(19) Uani 1 1 d . . . . .
C53 C 0.5177(3) 0.1216(5) 0.48666(17) 0.121(3) Uani 1 1 d . . . . .
H53A H 0.5474 0.1154 0.4950 0.181 Uiso 1 1 calc GR . . . .
H53B H 0.5100 0.1659 0.4715 0.181 Uiso 1 1 calc DGR . . . .
H53C H 0.5049 0.0724 0.4759 0.181 Uiso 1 1 calc GR . . . .
C54 C 0.5124(3) 0.2264(4) 0.5259(2) 0.133(4) Uani 1 1 d . . . . .
H54A H 0.5051 0.2346 0.5446 0.200 Uiso 1 1 calc GR . . . .
H54B H 0.4965 0.2627 0.5089 0.200 Uiso 1 1 calc GR . . . .
H54C H 0.5415 0.2370 0.5315 0.200 Uiso 1 1 calc GR . . . .
C55 C 0.4576(2) 0.1211(5) 0.5047(2) 0.125(3) Uani 1 1 d . . . . .
H55A H 0.4527 0.0648 0.4987 0.187 Uiso 1 1 calc GR . . . .
H55B H 0.4421 0.1546 0.4866 0.187 Uiso 1 1 calc GR . . . .
H55C H 0.4491 0.1323 0.5225 0.187 Uiso 1 1 calc GR . . . .
C56 C 0.67261(19) 0.0255(3) 0.55409(14) 0.0521(15) Uani 1 1 d . . . . .
C57 C 0.6881(2) -0.0298(5) 0.5339(2) 0.095(2) Uani 1 1 d . U . . .
C58 C 0.7301(3) -0.0576(6) 0.5546(3) 0.163(4) Uani 1 1 d . U . . .
H58A H 0.7459 -0.0123 0.5665 0.244 Uiso 1 1 calc GR . . . .
H58B H 0.7439 -0.0802 0.5412 0.244 Uiso 1 1 calc GR . . . .
H58C H 0.7279 -0.0983 0.5694 0.244 Uiso 1 1 calc GR . . . .
C59 C 0.6970(3) 0.0211(6) 0.5090(2) 0.146(3) Uani 1 1 d . U . . .
H59A H 0.7045 -0.0138 0.4946 0.220 Uiso 1 1 calc GR . . . .
H59B H 0.7196 0.0576 0.5196 0.220 Uiso 1 1 calc GR . . . .
H59C H 0.6727 0.0518 0.4968 0.220 Uiso 1 1 calc GR . . . .
C60 C 0.6595(3) -0.0935(6) 0.5184(2) 0.146(3) Uani 1 1 d . U . . .
H60A H 0.6562 -0.1288 0.5346 0.219 Uiso 1 1 calc GR . . . .
H60B H 0.6700 -0.1240 0.5046 0.219 Uiso 1 1 calc GR . . . .
H60C H 0.6331 -0.0702 0.5057 0.219 Uiso 1 1 calc GR . . . .
C61 C 0.69564(18) 0.0546(3) 0.63819(13) 0.0468(13) Uani 1 1 d . . . . .
C62 C 0.7242(2) 0.0114(4) 0.66825(16) 0.0766(17) Uani 1 1 d D U . . .
C63 C 0.7357(4) -0.0699(7) 0.6565(3) 0.094(3) Uani 0.658(13) 1 d D U P C 1
H63A H 0.7107 -0.0996 0.6448 0.141 Uiso 0.658(13) 1 calc R . P C 1
H63B H 0.7508 -0.0597 0.6426 0.141 Uiso 0.658(13) 1 calc R . P C 1
H63C H 0.7526 -0.1013 0.6749 0.141 Uiso 0.658(13) 1 calc R . P C 1
C64 C 0.6979(5) -0.0094(8) 0.6883(4) 0.087(3) Uani 0.658(13) 1 d D U P C 1
H64A H 0.6741 -0.0405 0.6754 0.131 Uiso 0.658(13) 1 calc R . P C 1
H64B H 0.7142 -0.0406 0.7069 0.131 Uiso 0.658(13) 1 calc R . P C 1
H64C H 0.6888 0.0399 0.6953 0.131 Uiso 0.658(13) 1 calc R . P C 1
C65 C 0.7612(4) 0.0589(8) 0.6863(3) 0.095(3) Uani 0.658(13) 1 d D U P C 1
H65A H 0.7782 0.0289 0.7050 0.143 Uiso 0.658(13) 1 calc R . P C 1
H65B H 0.7767 0.0697 0.6726 0.143 Uiso 0.658(13) 1 calc R . P C 1
H65C H 0.7530 0.1095 0.6930 0.143 Uiso 0.658(13) 1 calc R . P C 1
C66 C 0.76114(15) 0.2727(4) 0.59526(13) 0.0469(13) Uani 1 1 d . . . . .
C67 C 0.80485(18) 0.2699(4) 0.59538(18) 0.0689(19) Uani 1 1 d . . . . .
C68 C 0.8319(2) 0.2329(5) 0.6271(2) 0.110(3) Uani 1 1 d . . . . .
H68A H 0.8333 0.2691 0.6445 0.165 Uiso 1 1 calc GR . . . .
H68B H 0.8593 0.2242 0.6271 0.165 Uiso 1 1 calc GR . . . .
H68C H 0.8202 0.1819 0.6301 0.165 Uiso 1 1 calc GR . . . .
C69 C 0.8206(2) 0.3539(5) 0.5923(2) 0.114(3) Uani 1 1 d . . . . .
H69A H 0.8034 0.3773 0.5719 0.171 Uiso 1 1 calc GR . . . .
H69B H 0.8487 0.3504 0.5932 0.171 Uiso 1 1 calc GR . . . .
H69C H 0.8196 0.3875 0.6096 0.171 Uiso 1 1 calc GR . . . .
C70 C 0.8053(3) 0.2157(5) 0.5683(2) 0.133(4) Uani 1 1 d . . . . .
H70A H 0.7876 0.2383 0.5480 0.200 Uiso 1 1 calc GR . . . .
H70B H 0.7953 0.1627 0.5709 0.200 Uiso 1 1 calc GR . . . .
H70C H 0.8332 0.2114 0.5687 0.200 Uiso 1 1 calc GR . . . .
C71 C 0.65648(16) 0.3096(4) 0.54058(12) 0.0445(13) Uani 1 1 d . . . . .
C72 C 0.6380(2) 0.3273(4) 0.50486(14) 0.0726(17) Uani 1 1 d . U . . .
C73 C 0.6704(3) 0.3745(6) 0.4970(2) 0.127(3) Uani 1 1 d . U . . .
H73A H 0.6766 0.4240 0.5094 0.191 Uiso 1 1 calc GR . . . .
H73B H 0.6601 0.3874 0.4743 0.191 Uiso 1 1 calc GR . . . .
H73C H 0.6952 0.3424 0.5023 0.191 Uiso 1 1 calc GR . . . .
C74 C 0.6283(3) 0.2510(5) 0.48511(17) 0.112(3) Uani 1 1 d . U . . .
H74A H 0.6529 0.2181 0.4907 0.167 Uiso 1 1 calc GR . . . .
H74B H 0.6188 0.2646 0.4625 0.167 Uiso 1 1 calc GR . . . .
H74C H 0.6070 0.2213 0.4894 0.167 Uiso 1 1 calc GR . . . .
C75 C 0.6009(3) 0.3799(6) 0.4976(2) 0.135(3) Uani 1 1 d . U . . .
H75A H 0.5811 0.3540 0.5050 0.203 Uiso 1 1 calc GR . . . .
H75B H 0.5885 0.3888 0.4746 0.203 Uiso 1 1 calc GR . . . .
H75C H 0.6090 0.4312 0.5084 0.203 Uiso 1 1 calc GR . . . .
C76 C 0.71068(16) 0.5546(3) 0.60503(15) 0.0514(15) Uani 1 1 d D . . . .
C77 C 0.7282(2) 0.6253(3) 0.59213(17) 0.098(2) Uani 1 1 d D U . . .
C84 C 0.73316(17) 0.4164(4) 0.67351(14) 0.0575(16) Uani 1 1 d D . . . .
C85 C 0.7679(2) 0.3948(5) 0.70501(16) 0.147(3) Uani 1 1 d D U . . .
C92 C 0.64616(15) 0.6265(3) 0.68849(12) 0.0371(11) Uani 1 1 d . . . . .
C93 C 0.66885(16) 0.6819(3) 0.71651(12) 0.0445(13) Uani 1 1 d . . . . .
C94 C 0.6921(2) 0.6256(4) 0.74389(16) 0.096(3) Uani 1 1 d . . . . .
H94A H 0.7071 0.6569 0.7628 0.144 Uiso 1 1 calc GR . . . .
H94B H 0.7113 0.5935 0.7379 0.144 Uiso 1 1 calc GR . . . .
H94C H 0.6728 0.5904 0.7484 0.144 Uiso 1 1 calc GR . . . .
C95 C 0.6388(2) 0.7341(4) 0.72540(17) 0.090(2) Uani 1 1 d . . . . .
H95A H 0.6219 0.7646 0.7068 0.135 Uiso 1 1 calc GR . . . .
H95B H 0.6540 0.7709 0.7424 0.135 Uiso 1 1 calc GR . . . .
H95C H 0.6214 0.7001 0.7327 0.135 Uiso 1 1 calc GR . . . .
C96 C 0.69962(19) 0.7346(4) 0.70862(15) 0.075(2) Uani 1 1 d . . . . .
H96A H 0.7203 0.7008 0.7052 0.112 Uiso 1 1 calc GR . . . .
H96B H 0.7128 0.7711 0.7263 0.112 Uiso 1 1 calc GR . . . .
H96C H 0.6853 0.7653 0.6893 0.112 Uiso 1 1 calc GR . . . .
C97 C 0.57506(16) 0.5525(3) 0.59932(12) 0.0382(12) Uani 1 1 d . . . . .
C98 C 0.54839(19) 0.5367(3) 0.56438(14) 0.0574(16) Uani 1 1 d . . . . .
C99 C 0.5456(2) 0.4446(3) 0.56256(16) 0.078(2) Uani 1 1 d . . . . .
H99A H 0.5729 0.4221 0.5675 0.117 Uiso 1 1 calc GR . . . .
H99B H 0.5280 0.4284 0.5411 0.117 Uiso 1 1 calc GR . . . .
H99C H 0.5342 0.4249 0.5779 0.117 Uiso 1 1 calc GR . . . .
C100 C 0.5052(2) 0.5728(4) 0.55572(17) 0.104(3) Uani 1 1 d . . . . .
H10D H 0.4931 0.5534 0.5707 0.155 Uiso 1 1 calc GR . . . .
H10E H 0.4881 0.5567 0.5341 0.155 Uiso 1 1 calc GR . . . .
H10F H 0.5072 0.6310 0.5569 0.155 Uiso 1 1 calc GR . . . .
C101 C 0.5682(3) 0.5683(5) 0.54165(15) 0.102(3) Uani 1 1 d . . . . .
H10G H 0.5712 0.6263 0.5439 0.153 Uiso 1 1 calc GR . . . .
H10H H 0.5509 0.5551 0.5198 0.153 Uiso 1 1 calc GR . . . .
H10I H 0.5950 0.5438 0.5468 0.153 Uiso 1 1 calc GR . . . .
C13 C 0.3781(3) 0.2102(6) 0.6778(3) 0.128(5) Uani 0.706(10) 1 d D U P D 1
H13A H 0.3597 0.2075 0.6896 0.192 Uiso 0.706(10) 1 calc R . P D 1
H13B H 0.3625 0.2247 0.6557 0.192 Uiso 0.706(10) 1 calc R . P D 1
H13C H 0.3909 0.1581 0.6785 0.192 Uiso 0.706(10) 1 calc R . P D 1
C15 C 0.3912(3) 0.3542(5) 0.6938(3) 0.110(4) Uani 0.706(10) 1 d D U P D 1
H15A H 0.4124 0.3940 0.7035 0.164 Uiso 0.706(10) 1 calc R . P D 1
H15B H 0.3745 0.3706 0.6722 0.164 Uiso 0.706(10) 1 calc R . P D 1
H15C H 0.3739 0.3494 0.7065 0.164 Uiso 0.706(10) 1 calc R . P D 1
C17 C 0.4378(3) 0.2478(8) 0.7268(2) 0.142(6) Uani 0.706(10) 1 d D U P D 1
H17A H 0.4588 0.2883 0.7363 0.213 Uiso 0.706(10) 1 calc R . P D 1
H17B H 0.4208 0.2424 0.7396 0.213 Uiso 0.706(10) 1 calc R . P D 1
H17C H 0.4508 0.1967 0.7261 0.213 Uiso 0.706(10) 1 calc R . P D 1
C21 C 0.3841(5) 0.2764(6) 0.5455(3) 0.129(6) Uani 0.610(11) 1 d D U P E 1
H21A H 0.4046 0.2457 0.5405 0.194 Uiso 0.610(11) 1 calc R . P E 1
H21B H 0.3721 0.2428 0.5575 0.194 Uiso 0.610(11) 1 calc R . P E 1
H21C H 0.3627 0.2939 0.5258 0.194 Uiso 0.610(11) 1 calc R . P E 1
C23 C 0.4213(4) 0.4017(9) 0.5451(3) 0.128(6) Uani 0.610(11) 1 d D U P E 1
H23A H 0.4408 0.3707 0.5390 0.192 Uiso 0.610(11) 1 calc R . P E 1
H23B H 0.3988 0.4191 0.5260 0.192 Uiso 0.610(11) 1 calc R . P E 1
H23C H 0.4350 0.4485 0.5574 0.192 Uiso 0.610(11) 1 calc R . P E 1
C25 C 0.3740(4) 0.4011(10) 0.5745(3) 0.139(6) Uani 0.610(11) 1 d D U P E 1
H25A H 0.3627 0.3697 0.5875 0.209 Uiso 0.610(11) 1 calc R . P E 1
H25B H 0.3881 0.4479 0.5865 0.209 Uiso 0.610(11) 1 calc R . P E 1
H25C H 0.3519 0.4185 0.5551 0.209 Uiso 0.610(11) 1 calc R . P E 1
C29 C 0.4119(3) -0.0902(5) 0.5801(2) 0.126(5) Uani 0.813(9) 1 d D U P F 1
H29A H 0.4087 -0.0670 0.5594 0.189 Uiso 0.813(9) 1 calc R . P F 1
H29B H 0.4381 -0.1178 0.5888 0.189 Uiso 0.813(9) 1 calc R . P F 1
H29C H 0.3898 -0.1281 0.5775 0.189 Uiso 0.813(9) 1 calc R . P F 1
C31 C 0.3699(2) 0.0224(5) 0.5891(3) 0.121(4) Uani 0.813(9) 1 d D U P F 1
H31A H 0.3671 0.0445 0.5684 0.181 Uiso 0.813(9) 1 calc R . P F 1
H31B H 0.3472 -0.0140 0.5866 0.181 Uiso 0.813(9) 1 calc R . P F 1
H31C H 0.3697 0.0658 0.6036 0.181 Uiso 0.813(9) 1 calc R . P F 1
C33 C 0.4154(3) -0.0587(6) 0.6355(2) 0.144(5) Uani 0.813(9) 1 d D U P F 1
H33A H 0.4144 -0.0157 0.6499 0.215 Uiso 0.813(9) 1 calc R . P F 1
H33B H 0.3933 -0.0966 0.6331 0.215 Uiso 0.813(9) 1 calc R . P F 1
H33C H 0.4416 -0.0863 0.6444 0.215 Uiso 0.813(9) 1 calc R . P F 1
C38 C 0.5261(3) -0.0041(7) 0.7210(3) 0.117(3) Uani 0.642(8) 1 d D U P G 1
H38A H 0.5058 0.0370 0.7194 0.175 Uiso 0.642(8) 1 calc R . P G 1
H38B H 0.5130 -0.0490 0.7071 0.175 Uiso 0.642(8) 1 calc R . P G 1
H38C H 0.5383 -0.0227 0.7430 0.175 Uiso 0.642(8) 1 calc R . P G 1
C40 C 0.5806(4) 0.0983(6) 0.7336(3) 0.116(3) Uani 0.642(8) 1 d D U P G 1
H40A H 0.5608 0.1404 0.7323 0.173 Uiso 0.642(8) 1 calc R . P G 1
H40B H 0.5917 0.0775 0.7553 0.173 Uiso 0.642(8) 1 calc R . P G 1
H40C H 0.6027 0.1201 0.7278 0.173 Uiso 0.642(8) 1 calc R . P G 1
C42 C 0.5910(3) -0.0341(6) 0.7132(3) 0.110(3) Uani 0.642(8) 1 d D U P G 1
H42A H 0.6125 -0.0123 0.7066 0.165 Uiso 0.642(8) 1 calc R . P G 1
H42B H 0.6031 -0.0525 0.7352 0.165 Uiso 0.642(8) 1 calc R . P G 1
H42C H 0.5778 -0.0789 0.6994 0.165 Uiso 0.642(8) 1 calc R . P G 1
C45 C 0.6106(4) -0.2254(8) 0.5967(4) 0.084(2) Uani 0.430(9) 1 d D U P H 1
H45A H 0.6122 -0.2822 0.6021 0.126 Uiso 0.430(9) 1 calc R . P H 1
H45B H 0.6035 -0.2196 0.5737 0.126 Uiso 0.430(9) 1 calc R . P H 1
H45C H 0.6370 -0.2001 0.6080 0.126 Uiso 0.430(9) 1 calc R . P H 1
C47 C 0.5370(3) -0.2293(7) 0.5909(3) 0.079(2) Uani 0.430(9) 1 d D U P H 1
H47A H 0.5162 -0.2035 0.5972 0.118 Uiso 0.430(9) 1 calc R . P H 1
H47B H 0.5287 -0.2273 0.5678 0.118 Uiso 0.430(9) 1 calc DR . P H 1
H47C H 0.5401 -0.2849 0.5979 0.118 Uiso 0.430(9) 1 calc R . P H 1
C49 C 0.5904(5) -0.1879(8) 0.64262(16) 0.084(2) Uani 0.430(9) 1 d D U P H 1
H49A H 0.5693 -0.1623 0.6486 0.126 Uiso 0.430(9) 1 calc R . P H 1
H49B H 0.5937 -0.2434 0.6498 0.126 Uiso 0.430(9) 1 calc R . P H 1
H49C H 0.6163 -0.1594 0.6525 0.126 Uiso 0.430(9) 1 calc R . P H 1
C78 C 0.7411(4) 0.6930(6) 0.6170(3) 0.120(3) Uani 0.643(7) 1 d D U P I 1
H78A H 0.7177 0.7094 0.6223 0.180 Uiso 0.643(7) 1 calc R . P I 1
H78B H 0.7629 0.6739 0.6362 0.180 Uiso 0.643(7) 1 calc R . P I 1
H78C H 0.7509 0.7385 0.6083 0.180 Uiso 0.643(7) 1 calc R . P I 1
C80 C 0.6925(3) 0.6532(7) 0.5621(3) 0.126(3) Uani 0.643(7) 1 d D U P I 1
H80A H 0.6697 0.6701 0.5680 0.190 Uiso 0.643(7) 1 calc R . P I 1
H80B H 0.7015 0.6980 0.5524 0.190 Uiso 0.643(7) 1 calc R . P I 1
H80C H 0.6839 0.6091 0.5469 0.190 Uiso 0.643(7) 1 calc R . P I 1
C82 C 0.7646(3) 0.5983(6) 0.5834(3) 0.115(3) Uani 0.643(7) 1 d D U P I 1
H82A H 0.7559 0.5555 0.5676 0.173 Uiso 0.643(7) 1 calc R . P I 1
H82B H 0.7745 0.6435 0.5745 0.173 Uiso 0.643(7) 1 calc R . P I 1
H82C H 0.7865 0.5789 0.6025 0.173 Uiso 0.643(7) 1 calc R . P I 1
C86 C 0.7888(4) 0.4734(6) 0.7203(3) 0.150(4) Uani 0.658(7) 1 d D U P J 1
H86A H 0.7684 0.5100 0.7226 0.225 Uiso 0.658(7) 1 calc R . P J 1
H86B H 0.8095 0.4622 0.7412 0.225 Uiso 0.658(7) 1 calc R . P J 1
H86C H 0.8017 0.4979 0.7067 0.225 Uiso 0.658(7) 1 calc R . P J 1
C88 C 0.8000(3) 0.3374(8) 0.7014(3) 0.149(4) Uani 0.658(7) 1 d D U P J 1
H88A H 0.8209 0.3266 0.7223 0.223 Uiso 0.658(7) 1 calc R . P J 1
H88B H 0.7868 0.2873 0.6919 0.223 Uiso 0.658(7) 1 calc R . P J 1
H88C H 0.8128 0.3617 0.6876 0.223 Uiso 0.658(7) 1 calc R . P J 1
C90 C 0.7477(3) 0.3565(8) 0.7266(3) 0.151(4) Uani 0.658(7) 1 d D U P J 1
H90A H 0.7273 0.3930 0.7289 0.226 Uiso 0.658(7) 1 calc R . P J 1
H90B H 0.7345 0.3065 0.7171 0.226 Uiso 0.658(7) 1 calc R . P J 1
H90C H 0.7686 0.3457 0.7476 0.226 Uiso 0.658(7) 1 calc R . P J 1
C14 C 0.3713(4) 0.3053(16) 0.6681(5) 0.126(8) Uani 0.294(10) 1 d D U P D 2
H14A H 0.3638 0.2730 0.6488 0.190 Uiso 0.294(10) 1 calc R . P D 2
H14B H 0.3495 0.3026 0.6767 0.190 Uiso 0.294(10) 1 calc R . P D 2
H14C H 0.3752 0.3608 0.6631 0.190 Uiso 0.294(10) 1 calc R . P D 2
C16 C 0.4232(8) 0.3234(12) 0.7233(4) 0.117(9) Uani 0.294(10) 1 d D U P D 2
H16A H 0.4267 0.3791 0.7184 0.176 Uiso 0.294(10) 1 calc R . P D 2
H16B H 0.4017 0.3200 0.7322 0.176 Uiso 0.294(10) 1 calc R . P D 2
H16C H 0.4488 0.3032 0.7389 0.176 Uiso 0.294(10) 1 calc R . P D 2
C18 C 0.4054(8) 0.1857(5) 0.7004(6) 0.093(7) Uani 0.294(10) 1 d D U P D 2
H18A H 0.3978 0.1540 0.6809 0.139 Uiso 0.294(10) 1 calc R . P D 2
H18B H 0.4310 0.1653 0.7159 0.139 Uiso 0.294(10) 1 calc R . P D 2
H18C H 0.3839 0.1820 0.7093 0.139 Uiso 0.294(10) 1 calc R . P D 2
C22 C 0.4181(7) 0.3365(14) 0.5373(3) 0.109(6) Uani 0.390(11) 1 d D U P E 2
H22A H 0.3959 0.3506 0.5175 0.163 Uiso 0.390(11) 1 calc R . P E 2
H22B H 0.4419 0.3702 0.5398 0.163 Uiso 0.390(11) 1 calc R . P E 2
H22C H 0.4254 0.2804 0.5365 0.163 Uiso 0.390(11) 1 calc R . P E 2
C24 C 0.3953(6) 0.4393(5) 0.5665(5) 0.106(6) Uani 0.390(11) 1 d D U P E 2
H24A H 0.3865 0.4499 0.5843 0.160 Uiso 0.390(11) 1 calc R . P E 2
H24B H 0.4200 0.4701 0.5694 0.160 Uiso 0.390(11) 1 calc R . P E 2
H24C H 0.3737 0.4549 0.5466 0.160 Uiso 0.390(11) 1 calc R . P E 2
C26 C 0.3664(4) 0.3041(11) 0.5653(5) 0.097(5) Uani 0.390(11) 1 d D U P E 2
H26A H 0.3608 0.3175 0.5844 0.145 Uiso 0.390(11) 1 calc R . P E 2
H26B H 0.3429 0.3191 0.5464 0.145 Uiso 0.390(11) 1 calc R . P E 2
H26C H 0.3711 0.2467 0.5649 0.145 Uiso 0.390(11) 1 calc R . P E 2
C30 C 0.3883(8) -0.026(2) 0.56668(19) 0.104(10) Uani 0.187(9) 1 d D U P F 2
H30A H 0.3777 0.0270 0.5589 0.156 Uiso 0.187(9) 1 calc R . P F 2
H30B H 0.4075 -0.0430 0.5568 0.156 Uiso 0.187(9) 1 calc R . P F 2
H30C H 0.3657 -0.0641 0.5613 0.156 Uiso 0.187(9) 1 calc R . P F 2
C32 C 0.3810(7) 0.0051(16) 0.6188(7) 0.088(9) Uani 0.187(9) 1 d D U P F 2
H32A H 0.3705 0.0580 0.6107 0.131 Uiso 0.187(9) 1 calc R . P F 2
H32B H 0.3582 -0.0325 0.6140 0.131 Uiso 0.187(9) 1 calc R . P F 2
H32C H 0.3955 0.0079 0.6419 0.131 Uiso 0.187(9) 1 calc R . P F 2
C34 C 0.4271(8) -0.1065(8) 0.6155(8) 0.094(9) Uani 0.187(9) 1 d D U P F 2
H34A H 0.4458 -0.1242 0.6053 0.141 Uiso 0.187(9) 1 calc R . P F 2
H34B H 0.4418 -0.1039 0.6385 0.141 Uiso 0.187(9) 1 calc R . P F 2
H34C H 0.4045 -0.1443 0.6107 0.141 Uiso 0.187(9) 1 calc R . P F 2
C37 C 0.5378(5) -0.0502(7) 0.7045(4) 0.103(4) Uani 0.358(8) 1 d D U P G 2
H37A H 0.5082 -0.0418 0.6965 0.155 Uiso 0.358(8) 1 calc GR . P G 2
H37B H 0.5460 -0.0805 0.7244 0.155 Uiso 0.358(8) 1 calc GR . P G 2
H37C H 0.5452 -0.0799 0.6888 0.155 Uiso 0.358(8) 1 calc GR . P G 2
C39 C 0.5527(6) 0.0705(11) 0.7388(3) 0.118(4) Uani 0.358(8) 1 d D U P G 2
H39A H 0.5236 0.0802 0.7334 0.178 Uiso 0.358(8) 1 calc R . P G 2
H39B H 0.5629 0.0354 0.7573 0.178 Uiso 0.358(8) 1 calc R . P G 2
H39C H 0.5675 0.1212 0.7436 0.178 Uiso 0.358(8) 1 calc R . P G 2
C41 C 0.6052(3) 0.0161(12) 0.7195(4) 0.109(4) Uani 0.358(8) 1 d D U P G 2
H41A H 0.6099 -0.0093 0.7017 0.163 Uiso 0.358(8) 1 calc R . P G 2
H41B H 0.6197 0.0670 0.7244 0.163 Uiso 0.358(8) 1 calc R . P G 2
H41C H 0.6151 -0.0188 0.7381 0.163 Uiso 0.358(8) 1 calc R . P G 2
C46 C 0.5870(4) -0.2276(6) 0.5796(2) 0.079(2) Uani 0.570(9) 1 d D U P H 2
H46A H 0.6112 -0.2035 0.5774 0.118 Uiso 0.570(9) 1 calc R . P H 2
H46B H 0.5922 -0.2843 0.5847 0.118 Uiso 0.570(9) 1 calc R . P H 2
H46C H 0.5637 -0.2219 0.5596 0.118 Uiso 0.570(9) 1 calc R . P H 2
C48 C 0.5400(3) -0.2230(6) 0.6099(3) 0.080(2) Uani 0.570(9) 1 d D U P H 2
H48A H 0.5167 -0.2177 0.5899 0.121 Uiso 0.570(9) 1 calc R . P H 2
H48B H 0.5452 -0.2796 0.6152 0.121 Uiso 0.570(9) 1 calc R . P H 2
H48C H 0.5341 -0.1957 0.6268 0.121 Uiso 0.570(9) 1 calc R . P H 2
C50 C 0.6146(3) -0.1933(6) 0.6375(2) 0.090(2) Uani 0.570(9) 1 d D U P H 2
H50A H 0.6386 -0.1692 0.6350 0.134 Uiso 0.570(9) 1 calc R . P H 2
H50B H 0.6089 -0.1659 0.6545 0.134 Uiso 0.570(9) 1 calc R . P H 2
H50C H 0.6200 -0.2498 0.6429 0.134 Uiso 0.570(9) 1 calc R . P H 2
C79 C 0.7126(6) 0.7068(6) 0.5989(5) 0.120(3) Uani 0.357(7) 1 d D U P I 2
H79A H 0.7245 0.7495 0.5903 0.181 Uiso 0.357(7) 1 calc R . P I 2
H79B H 0.6828 0.7087 0.5888 0.181 Uiso 0.357(7) 1 calc R . P I 2
H79C H 0.7206 0.7140 0.6218 0.181 Uiso 0.357(7) 1 calc R . P I 2
C81 C 0.7205(7) 0.6168(11) 0.5564(2) 0.122(3) Uani 0.357(7) 1 d D U P I 2
H81A H 0.7305 0.5649 0.5525 0.182 Uiso 0.357(7) 1 calc R . P I 2
H81B H 0.6912 0.6209 0.5441 0.182 Uiso 0.357(7) 1 calc R . P I 2
H81C H 0.7349 0.6593 0.5500 0.182 Uiso 0.357(7) 1 calc R . P I 2
C83 C 0.7741(3) 0.6158(11) 0.6121(5) 0.120(3) Uani 0.357(7) 1 d D U P I 2
H83A H 0.7835 0.5639 0.6076 0.180 Uiso 0.357(7) 1 calc R . P I 2
H83B H 0.7894 0.6583 0.6066 0.180 Uiso 0.357(7) 1 calc R . P I 2
H83C H 0.7784 0.6191 0.6347 0.180 Uiso 0.357(7) 1 calc R . P I 2
C87 C 0.8054(4) 0.4309(14) 0.7001(5) 0.150(4) Uani 0.342(7) 1 d D U P J 2
H87A H 0.8062 0.4127 0.6798 0.224 Uiso 0.342(7) 1 calc R . P J 2
H87B H 0.8037 0.4891 0.7001 0.224 Uiso 0.342(7) 1 calc R . P J 2
H87C H 0.8303 0.4136 0.7174 0.224 Uiso 0.342(7) 1 calc R . P J 2
C89 C 0.7708(7) 0.3030(6) 0.7051(5) 0.149(4) Uani 0.342(7) 1 d D U P J 2
H89A H 0.7715 0.2848 0.6848 0.223 Uiso 0.342(7) 1 calc R . P J 2
H89B H 0.7957 0.2860 0.7223 0.223 Uiso 0.342(7) 1 calc R . P J 2
H89C H 0.7471 0.2800 0.7083 0.223 Uiso 0.342(7) 1 calc R . P J 2
C91 C 0.7667(6) 0.4235(13) 0.7371(3) 0.149(4) Uani 0.342(7) 1 d D U P J 2
H91A H 0.7910 0.4043 0.7544 0.224 Uiso 0.342(7) 1 calc R . P J 2
H91B H 0.7661 0.4818 0.7374 0.224 Uiso 0.342(7) 1 calc R . P J 2
H91C H 0.7423 0.4024 0.7398 0.224 Uiso 0.342(7) 1 calc R . P J 2
S1 S 0.6257(8) 0.243(2) 0.6614(5) 0.149(3) Uani 0.320(8) 1 d D U P K 1
O3 O 0.6678(6) 0.2713(14) 0.6807(5) 0.150(4) Uani 0.320(8) 1 d D U P K 1
O4 O 0.6068(6) 0.2120(16) 0.6829(5) 0.150(4) Uani 0.320(8) 1 d D U P K 1
O1 O 0.6611(7) 0.1950(14) 0.6732(5) 0.150(4) Uani 0.335(9) 1 d D U P L 2
O2 O 0.6148(6) 0.2750(13) 0.6885(5) 0.150(4) Uani 0.335(9) 1 d D U P L 2
O6 O 0.6016(9) 0.2696(16) 0.6355(6) 0.147(4) Uani 0.227(8) 1 d D U P M 3
O74 O 0.6363(12) 0.1778(15) 0.6775(7) 0.150(3) Uani 0.227(8) 1 d D U P M 3
S4 S 0.6313(12) 0.2599(15) 0.6661(7) 0.149(3) Uani 0.227(8) 1 d D U P M 3
S1A S 0.6207(7) 0.235(2) 0.6620(5) 0.149(3) Uani 0.335(9) 1 d D U P L 2
C5A C 0.4908(4) 0.7100(6) 0.6783(4) 0.091(2) Uani 0.621(11) 1 d D U P A 2
H5AA H 0.5120 0.7154 0.6692 0.136 Uiso 0.621(11) 1 calc R . P A 2
H5AB H 0.4724 0.7560 0.6721 0.136 Uiso 0.621(11) 1 calc R . P A 2
H5AC H 0.5035 0.7076 0.7015 0.136 Uiso 0.621(11) 1 calc R . P A 2
C4A C 0.4468(4) 0.6540(8) 0.6279(3) 0.090(3) Uani 0.621(11) 1 d D U P A 2
H4AA H 0.4689 0.6661 0.6203 0.134 Uiso 0.621(11) 1 calc R . P A 2
H4AB H 0.4311 0.6084 0.6161 0.134 Uiso 0.621(11) 1 calc R . P A 2
H4AC H 0.4289 0.7004 0.6246 0.134 Uiso 0.621(11) 1 calc R . P A 2
C3A C 0.4323(5) 0.6142(11) 0.6770(5) 0.088(3) Uani 0.621(11) 1 d D U P A 2
H3AA H 0.4166 0.6628 0.6764 0.132 Uiso 0.621(11) 1 calc R . P A 2
H3AB H 0.4144 0.5738 0.6632 0.132 Uiso 0.621(11) 1 calc R . P A 2
H3AC H 0.4437 0.5941 0.6988 0.132 Uiso 0.621(11) 1 calc R . P A 2
C8A C 0.5876(11) 0.3080(12) 0.7571(7) 0.088(6) Uani 0.238(8) 1 d D U P B 2
H8AA H 0.5595 0.2917 0.7449 0.133 Uiso 0.238(8) 1 calc R . P B 2
H8AB H 0.6063 0.2797 0.7492 0.133 Uiso 0.238(8) 1 calc R . P B 2
H8AC H 0.5943 0.2950 0.7796 0.133 Uiso 0.238(8) 1 calc R . P B 2
C10A C 0.6327(8) 0.438(2) 0.7703(7) 0.096(6) Uani 0.238(8) 1 d D U P B 2
H10J H 0.6437 0.4212 0.7925 0.144 Uiso 0.238(8) 1 calc R . P B 2
H10K H 0.6516 0.4233 0.7599 0.144 Uiso 0.238(8) 1 calc R . P B 2
H10L H 0.6292 0.4964 0.7694 0.144 Uiso 0.238(8) 1 calc R . P B 2
C9A C 0.5628(9) 0.431(2) 0.7690(7) 0.102(6) Uani 0.238(8) 1 d D U P B 2
H9AA H 0.5359 0.4070 0.7588 0.154 Uiso 0.238(8) 1 calc R . P B 2
H9AB H 0.5735 0.4178 0.7917 0.154 Uiso 0.238(8) 1 calc R . P B 2
H9AC H 0.5606 0.4892 0.7665 0.154 Uiso 0.238(8) 1 calc R . P B 2
C63A C 0.7594(7) -0.0236(17) 0.6586(5) 0.092(3) Uani 0.342(13) 1 d D U P C 2
H63D H 0.7691 0.0176 0.6476 0.139 Uiso 0.342(13) 1 calc R . P C 2
H63E H 0.7819 -0.0409 0.6776 0.139 Uiso 0.342(13) 1 calc R . P C 2
H63F H 0.7491 -0.0692 0.6443 0.139 Uiso 0.342(13) 1 calc R . P C 2
C65A C 0.7457(8) 0.0782(13) 0.6930(6) 0.087(4) Uani 0.342(13) 1 d D U P C 2
H65D H 0.7591 0.1159 0.6834 0.131 Uiso 0.342(13) 1 calc R . P C 2
H65E H 0.7254 0.1064 0.6990 0.131 Uiso 0.342(13) 1 calc R . P C 2
H65F H 0.7661 0.0540 0.7118 0.131 Uiso 0.342(13) 1 calc R . P C 2
C64A C 0.7049(9) -0.0423(15) 0.6854(8) 0.089(4) Uani 0.342(13) 1 d D U P C 2
H64D H 0.7262 -0.0659 0.7039 0.133 Uiso 0.342(13) 1 calc R . P C 2
H64E H 0.6862 -0.0112 0.6924 0.133 Uiso 0.342(13) 1 calc R . P C 2
H64F H 0.6898 -0.0847 0.6710 0.133 Uiso 0.342(13) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.908(3) . ?
Cr1 F8 1.921(3) . ?
Cr1 O7 1.945(3) . ?
Cr1 O9 1.957(3) . ?
Cr1 O36 1.959(3) . ?
Cr1 O38 1.958(3) . ?
Cr2 F1 1.907(3) . ?
Cr2 F2 1.908(3) . ?
Cr2 O8 1.949(4) . ?
Cr2 O10 1.951(4) . ?
Cr2 O11 1.951(4) . ?
Cr2 O13 1.962(4) . ?
Cr3 F2 1.905(3) . ?
Cr3 F3 1.913(3) . ?
Cr3 O12 1.958(4) . ?
Cr3 O14 1.958(4) . ?
Cr3 O15 1.946(4) . ?
Cr3 O17 1.944(4) . ?
Cr4 F3 1.919(3) . ?
Cr4 F4 1.921(3) . ?
Cr4 O16 1.943(4) . ?
Cr4 O18 1.953(4) . ?
Cr4 O19 1.941(4) . ?
Cr4 O21 1.954(4) . ?
Cr5 F4 1.924(3) . ?
Cr5 F5 1.915(3) . ?
Cr5 O20 1.955(4) . ?
Cr5 O22 1.944(4) . ?
Cr5 O23 1.957(4) . ?
Cr5 O25 1.956(4) . ?
Cr6 F5 1.907(3) . ?
Cr6 F6 1.910(3) . ?
Cr6 O24 1.951(4) . ?
Cr6 O26 1.953(4) . ?
Cr6 O27 1.955(4) . ?
Cr6 O29 1.968(4) . ?
Cr7 F6 1.914(3) . ?
Cr7 F7 1.907(2) . ?
Cr7 O28 1.952(3) . ?
Cr7 O30 1.957(3) . ?
Cr7 O31 1.956(4) . ?
Cr7 O33 1.946(4) . ?
Cr8 F7 1.914(3) . ?
Cr8 F8 1.923(3) . ?
Cr8 O32 1.951(3) . ?
Cr8 O34 1.955(4) . ?
Cr8 O35 1.951(3) . ?
Cr8 O37 1.951(3) . ?
O7 C1 1.259(6) . ?
O8 C1 1.246(6) . ?
O9 C6 1.263(6) . ?
O10 C6 1.264(6) . ?
O11 C11 1.238(6) . ?
O12 C11 1.239(6) . ?
O13 C19 1.236(6) . ?
O14 C19 1.259(6) . ?
O15 C27 1.230(6) . ?
O16 C27 1.226(6) . ?
O17 C35 1.260(6) . ?
O18 C35 1.241(6) . ?
O19 C43 1.244(6) . ?
O20 C43 1.246(6) . ?
O21 C51 1.240(6) . ?
O22 C51 1.264(6) . ?
O23 C56 1.242(6) . ?
O24 C56 1.260(7) . ?
O25 C61 1.250(6) . ?
O26 C61 1.261(6) . ?
O27 C66 1.245(6) . ?
O28 C66 1.264(6) . ?
O29 C71 1.255(6) . ?
O30 C71 1.255(6) . ?
O31 C76 1.250(6) . ?
O32 C76 1.251(6) . ?
O33 C84 1.244(6) . ?
O34 C84 1.262(6) . ?
O35 C92 1.258(6) . ?
O36 C92 1.250(5) . ?
O37 C97 1.259(6) . ?
O38 C97 1.265(6) . ?
C1 C2 1.519(7) . ?
C2 C3 1.551(15) . ?
C2 C4 1.509(15) . ?
C2 C5 1.582(15) . ?
C2 C5A 1.535(11) . ?
C2 C4A 1.616(12) . ?
C2 C3A 1.480(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.521(8) . ?
C7 C8 1.520(10) . ?
C7 C9 1.516(11) . ?
C7 C10 1.517(11) . ?
C7 C8A 1.534(18) . ?
C7 C10A 1.495(19) . ?
C7 C9A 1.523(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.521(4) . ?
C12 C13 1.521(4) . ?
C12 C15 1.522(4) . ?
C12 C17 1.522(4) . ?
C12 C14 1.521(4) . ?
C12 C16 1.521(4) . ?
C12 C18 1.521(4) . ?
C19 C20 1.525(4) . ?
C20 C21 1.525(4) . ?
C20 C23 1.525(4) . ?
C20 C25 1.525(4) . ?
C20 C22 1.525(4) . ?
C20 C24 1.526(4) . ?
C20 C26 1.526(4) . ?
C27 C28 1.524(4) . ?
C28 C29 1.523(4) . ?
C28 C31 1.523(4) . ?
C28 C33 1.523(4) . ?
C28 C30 1.523(4) . ?
C28 C32 1.523(4) . ?
C28 C34 1.523(4) . ?
C35 C36 1.517(4) . ?
C36 C38 1.516(4) . ?
C36 C40 1.518(4) . ?
C36 C42 1.516(4) . ?
C36 C37 1.518(4) . ?
C36 C39 1.516(4) . ?
C36 C41 1.517(4) . ?
C43 C44 1.520(4) . ?
C44 C45 1.518(4) . ?
C44 C47 1.520(4) . ?
C44 C49 1.521(4) . ?
C44 C46 1.521(4) . ?
C44 C48 1.518(4) . ?
C44 C50 1.519(4) . ?
C51 C52 1.520(7) . ?
C52 C53 1.532(10) . ?
C52 C54 1.533(9) . ?
C52 C55 1.512(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.520(7) . ?
C57 C58 1.491(12) . ?
C57 C59 1.522(12) . ?
C57 C60 1.446(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.530(7) . ?
C62 C63 1.553(11) . ?
C62 C64 1.542(11) . ?
C62 C65 1.476(11) . ?
C62 C63A 1.557(16) . ?
C62 C65A 1.553(16) . ?
C62 C64A 1.489(16) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.524(7) . ?
C67 C68 1.519(9) . ?
C67 C69 1.525(9) . ?
C67 C70 1.515(10) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.520(8) . ?
C72 C73 1.521(10) . ?
C72 C74 1.512(9) . ?
C72 C75 1.495(9) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.531(4) . ?
C77 C78 1.531(4) . ?
C77 C80 1.531(4) . ?
C77 C82 1.530(4) . ?
C77 C79 1.530(4) . ?
C77 C81 1.531(4) . ?
C77 C83 1.531(4) . ?
C84 C85 1.528(5) . ?
C85 C86 1.529(5) . ?
C85 C88 1.527(5) . ?
C85 C90 1.529(5) . ?
C85 C87 1.529(5) . ?
C85 C89 1.529(5) . ?
C85 C91 1.528(5) . ?
C92 C93 1.524(7) . ?
C93 C94 1.520(8) . ?
C93 C95 1.522(8) . ?
C93 C96 1.523(8) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.523(7) . ?
C98 C99 1.535(8) . ?
C98 C100 1.533(8) . ?
C98 C101 1.518(9) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.484(18) . ?
S1 O4 1.444(19) . ?
O1 S1A 1.474(19) . ?
O2 S1A 1.436(18) . ?
O6 S4 1.394(18) . ?
O74 S4 1.444(19) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.63(11) . . ?
F1 Cr1 O7 92.77(13) . . ?
F1 Cr1 O9 90.32(13) . . ?
F1 Cr1 O36 177.25(14) . . ?
F1 Cr1 O38 85.39(13) . . ?
F8 Cr1 O7 175.92(13) . . ?
F8 Cr1 O9 89.57(13) . . ?
F8 Cr1 O36 90.36(13) . . ?
F8 Cr1 O38 90.11(13) . . ?
O7 Cr1 O9 92.66(15) . . ?
O7 Cr1 O36 86.35(14) . . ?
O7 Cr1 O38 87.91(15) . . ?
O9 Cr1 O36 87.12(15) . . ?
O9 Cr1 O38 175.70(15) . . ?
O38 Cr1 O36 97.17(15) . . ?
F1 Cr2 F2 89.00(11) . . ?
F1 Cr2 O8 91.91(14) . . ?
F1 Cr2 O10 90.84(13) . . ?
F1 Cr2 O11 178.35(15) . . ?
F1 Cr2 O13 90.78(14) . . ?
F2 Cr2 O8 178.28(16) . . ?
F2 Cr2 O10 89.53(13) . . ?
F2 Cr2 O11 92.05(14) . . ?
F2 Cr2 O13 91.69(14) . . ?
O8 Cr2 O10 91.92(17) . . ?
O8 Cr2 O11 87.07(16) . . ?
O8 Cr2 O13 86.83(18) . . ?
O10 Cr2 O13 177.98(17) . . ?
O11 Cr2 O10 87.90(17) . . ?
O11 Cr2 O13 90.46(18) . . ?
F2 Cr3 F3 90.02(11) . . ?
F2 Cr3 O12 91.17(14) . . ?
F2 Cr3 O14 92.08(14) . . ?
F2 Cr3 O15 176.92(15) . . ?
F2 Cr3 O17 90.17(14) . . ?
F3 Cr3 O12 178.54(14) . . ?
F3 Cr3 O14 90.58(15) . . ?
F3 Cr3 O15 93.01(15) . . ?
F3 Cr3 O17 90.85(14) . . ?
O14 Cr3 O12 90.22(19) . . ?
O15 Cr3 O12 85.81(17) . . ?
O15 Cr3 O14 87.34(19) . . ?
O17 Cr3 O12 88.30(18) . . ?
O17 Cr3 O14 177.34(17) . . ?
O17 Cr3 O15 90.34(19) . . ?
F3 Cr4 F4 91.86(11) . . ?
F3 Cr4 O16 92.09(14) . . ?
F3 Cr4 O18 90.25(14) . . ?
F3 Cr4 O19 176.48(15) . . ?
F3 Cr4 O21 87.44(13) . . ?
F4 Cr4 O16 175.86(15) . . ?
F4 Cr4 O18 90.11(14) . . ?
F4 Cr4 O19 90.73(15) . . ?
F4 Cr4 O21 90.09(13) . . ?
O16 Cr4 O18 91.13(19) . . ?
O16 Cr4 O21 88.84(18) . . ?
O18 Cr4 O21 177.69(17) . . ?
O19 Cr4 O16 85.38(17) . . ?
O19 Cr4 O18 87.36(18) . . ?
O19 Cr4 O21 94.94(17) . . ?
F4 Cr5 O20 92.02(14) . . ?
F4 Cr5 O22 90.06(13) . . ?
F4 Cr5 O23 177.96(14) . . ?
F4 Cr5 O25 90.42(14) . . ?
F5 Cr5 F4 89.75(11) . . ?
F5 Cr5 O20 177.44(14) . . ?
F5 Cr5 O22 87.51(13) . . ?
F5 Cr5 O23 91.91(14) . . ?
F5 Cr5 O25 91.19(13) . . ?
O20 Cr5 O23 86.35(16) . . ?
O20 Cr5 O25 86.95(16) . . ?
O22 Cr5 O20 94.33(16) . . ?
O22 Cr5 O23 88.83(16) . . ?
O22 Cr5 O25 178.61(16) . . ?
O25 Cr5 O23 90.73(16) . . ?
F5 Cr6 F6 89.36(11) . . ?
F5 Cr6 O24 93.32(14) . . ?
F5 Cr6 O26 91.40(13) . . ?
F5 Cr6 O27 179.51(16) . . ?
F5 Cr6 O29 89.47(13) . . ?
F6 Cr6 O24 177.32(14) . . ?
F6 Cr6 O26 90.07(14) . . ?
F6 Cr6 O27 90.48(14) . . ?
F6 Cr6 O29 92.38(13) . . ?
O24 Cr6 O26 89.77(17) . . ?
O24 Cr6 O27 86.84(16) . . ?
O24 Cr6 O29 87.74(16) . . ?
O26 Cr6 O27 88.13(16) . . ?
O26 Cr6 O29 177.41(16) . . ?
O27 Cr6 O29 91.01(16) . . ?
F6 Cr7 O28 92.48(13) . . ?
F6 Cr7 O30 90.69(13) . . ?
F6 Cr7 O31 178.26(14) . . ?
F6 Cr7 O33 89.33(14) . . ?
F7 Cr7 F6 88.88(11) . . ?
F7 Cr7 O28 177.94(14) . . ?
F7 Cr7 O30 90.32(13) . . ?
F7 Cr7 O31 91.95(13) . . ?
F7 Cr7 O33 91.08(13) . . ?
O28 Cr7 O30 91.22(15) . . ?
O28 Cr7 O31 86.73(15) . . ?
O31 Cr7 O30 87.78(16) . . ?
O33 Cr7 O28 87.38(15) . . ?
O33 Cr7 O30 178.60(15) . . ?
O33 Cr7 O31 92.18(17) . . ?
F7 Cr8 F8 89.34(11) . . ?
F7 Cr8 O32 93.67(13) . . ?
F7 Cr8 O34 90.25(13) . . ?
F7 Cr8 O35 177.83(15) . . ?
F7 Cr8 O37 85.25(12) . . ?
F8 Cr8 O32 176.36(14) . . ?
F8 Cr8 O34 90.29(14) . . ?
F8 Cr8 O35 90.58(13) . . ?
F8 Cr8 O37 90.61(13) . . ?
O32 Cr8 O34 91.75(17) . . ?
O35 Cr8 O32 86.49(15) . . ?
O35 Cr8 O34 87.59(15) . . ?
O37 Cr8 O32 87.59(15) . . ?
O37 Cr8 O34 175.40(15) . . ?
O37 Cr8 O35 96.91(15) . . ?
Cr2 F1 Cr1 125.07(14) . . ?
Cr3 F2 Cr2 124.66(14) . . ?
Cr3 F3 Cr4 124.14(13) . . ?
Cr4 F4 Cr5 124.30(14) . . ?
Cr6 F5 Cr5 124.05(13) . . ?
Cr6 F6 Cr7 123.49(14) . . ?
Cr7 F7 Cr8 123.57(13) . . ?
Cr1 F8 Cr8 124.66(13) . . ?
C1 O7 Cr1 134.8(3) . . ?
C1 O8 Cr2 133.9(3) . . ?
C6 O9 Cr1 132.7(3) . . ?
C6 O10 Cr2 135.0(3) . . ?
C11 O11 Cr2 135.4(3) . . ?
C11 O12 Cr3 134.7(3) . . ?
C19 O13 Cr2 133.6(3) . . ?
C19 O14 Cr3 134.9(3) . . ?
C27 O15 Cr3 134.0(4) . . ?
C27 O16 Cr4 136.4(3) . . ?
C35 O17 Cr3 134.9(4) . . ?
C35 O18 Cr4 134.4(4) . . ?
C43 O19 Cr4 135.1(4) . . ?
C43 O20 Cr5 133.5(3) . . ?
C51 O21 Cr4 134.1(4) . . ?
C51 O22 Cr5 133.2(3) . . ?
C56 O23 Cr5 132.3(4) . . ?
C56 O24 Cr6 135.3(4) . . ?
C61 O25 Cr5 136.4(3) . . ?
C61 O26 Cr6 131.2(4) . . ?
C66 O27 Cr6 129.9(3) . . ?
C66 O28 Cr7 134.0(3) . . ?
C71 O29 Cr6 135.3(3) . . ?
C71 O30 Cr7 129.6(3) . . ?
C76 O31 Cr7 130.9(3) . . ?
C76 O32 Cr8 134.1(3) . . ?
C84 O33 Cr7 135.0(3) . . ?
C84 O34 Cr8 129.4(4) . . ?
C92 O35 Cr8 133.3(3) . . ?
C92 O36 Cr1 133.9(3) . . ?
C97 O37 Cr8 130.9(3) . . ?
C97 O38 Cr1 131.1(3) . . ?
O7 C1 C2 116.6(5) . . ?
O8 C1 O7 125.5(5) . . ?
O8 C1 C2 117.9(5) . . ?
C1 C2 C3 106.7(14) . . ?
C1 C2 C5 104.0(8) . . ?
C1 C2 C5A 112.9(7) . . ?
C1 C2 C4A 100.7(7) . . ?
C3 C2 C5 108.3(14) . . ?
C4 C2 C1 114.8(9) . . ?
C4 C2 C3 112.4(17) . . ?
C4 C2 C5 110.1(11) . . ?
C5A C2 C4A 99.4(8) . . ?
C3A C2 C1 115.0(10) . . ?
C3A C2 C5A 117.1(9) . . ?
C3A C2 C4A 108.9(11) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 117.3(5) . . ?
O10 C6 O9 125.6(5) . . ?
O10 C6 C7 117.2(5) . . ?
C6 C7 C8 112.4(6) . . ?
C6 C7 C8A 108.1(12) . . ?
C6 C7 C9A 104.0(14) . . ?
C9 C7 C6 107.6(7) . . ?
C9 C7 C8 108.6(8) . . ?
C10 C7 C6 106.9(6) . . ?
C10 C7 C8 113.7(8) . . ?
C10 C7 C9 107.3(8) . . ?
C10A C7 C6 115.6(13) . . ?
C10A C7 C8A 119(2) . . ?
C10A C7 C9A 107(2) . . ?
C9A C7 C8A 101(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 O12 124.9(5) . . ?
O11 C11 C12 117.7(5) . . ?
O12 C11 C12 117.4(5) . . ?
C11 C12 C15 111.3(5) . . ?
C11 C12 C17 105.1(6) . . ?
C13 C12 C11 110.9(6) . . ?
C13 C12 C15 109.9(3) . . ?
C13 C12 C17 109.9(3) . . ?
C15 C12 C17 109.6(3) . . ?
C14 C12 C11 101.8(9) . . ?
C16 C12 C11 114.9(10) . . ?
C16 C12 C14 109.9(3) . . ?
C16 C12 C18 109.9(3) . . ?
C18 C12 C11 110.2(9) . . ?
C18 C12 C14 109.8(4) . . ?
O13 C19 O14 125.3(5) . . ?
O13 C19 C20 118.6(5) . . ?
O14 C19 C20 116.1(5) . . ?
C19 C20 C21 112.8(6) . . ?
C19 C20 C24 108.5(9) . . ?
C19 C20 C26 107.2(8) . . ?
C23 C20 C19 108.9(6) . . ?
C23 C20 C21 107.3(5) . . ?
C25 C20 C19 107.7(6) . . ?
C25 C20 C21 112.6(9) . . ?
C25 C20 C23 107.4(5) . . ?
C22 C20 C19 109.1(9) . . ?
C22 C20 C24 107.2(5) . . ?
C22 C20 C26 117.4(12) . . ?
C26 C20 C24 107.2(5) . . ?
O15 C27 C28 117.0(5) . . ?
O16 C27 O15 125.5(4) . . ?
O16 C27 C28 117.5(5) . . ?
C29 C28 C27 111.0(5) . . ?
C29 C28 C31 110.2(3) . . ?
C31 C28 C27 110.1(5) . . ?
C33 C28 C27 105.0(5) . . ?
C33 C28 C29 110.2(3) . . ?
C33 C28 C31 110.2(3) . . ?
C30 C28 C27 106.6(12) . . ?
C32 C28 C27 111.5(11) . . ?
C32 C28 C30 110.1(3) . . ?
C34 C28 C27 108.5(11) . . ?
C34 C28 C30 110.0(3) . . ?
C34 C28 C32 110.1(3) . . ?
O17 C35 C36 116.0(5) . . ?
O18 C35 O17 125.3(5) . . ?
O18 C35 C36 118.7(6) . . ?
C35 C36 C40 108.6(6) . . ?
C35 C36 C37 98.5(7) . . ?
C38 C36 C35 109.8(6) . . ?
C38 C36 C40 108.2(3) . . ?
C42 C36 C35 113.0(6) . . ?
C42 C36 C38 108.9(3) . . ?
C42 C36 C40 108.3(3) . . ?
C39 C36 C35 120.8(9) . . ?
C39 C36 C37 108.4(4) . . ?
C39 C36 C41 108.6(4) . . ?
C41 C36 C35 111.2(8) . . ?
C41 C36 C37 108.2(4) . . ?
O19 C43 O20 125.0(4) . . ?
O19 C43 C44 118.0(5) . . ?
O20 C43 C44 117.0(5) . . ?
C43 C44 C47 109.9(6) . . ?
C43 C44 C49 102.5(6) . . ?
C43 C44 C46 109.5(5) . . ?
C45 C44 C43 115.1(7) . . ?
C45 C44 C47 109.9(3) . . ?
C45 C44 C49 109.9(3) . . ?
C47 C44 C49 109.3(3) . . ?
C48 C44 C43 111.6(6) . . ?
C48 C44 C46 109.7(3) . . ?
C48 C44 C50 110.1(3) . . ?
C50 C44 C43 106.4(5) . . ?
C50 C44 C46 109.4(3) . . ?
O21 C51 O22 124.7(5) . . ?
O21 C51 C52 117.6(5) . . ?
O22 C51 C52 117.6(5) . . ?
C51 C52 C53 110.6(6) . . ?
C51 C52 C54 102.9(5) . . ?
C54 C52 C53 111.1(7) . . ?
C55 C52 C51 110.5(6) . . ?
C55 C52 C53 110.8(6) . . ?
C55 C52 C54 110.8(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.1(5) . . ?
O23 C56 C57 117.8(6) . . ?
O24 C56 C57 117.1(6) . . ?
C56 C57 C59 108.3(7) . . ?
C58 C57 C56 107.6(7) . . ?
C58 C57 C59 102.0(8) . . ?
C60 C57 C56 113.1(6) . . ?
C60 C57 C58 114.9(8) . . ?
C60 C57 C59 110.1(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.3(5) . . ?
O25 C61 C62 116.9(5) . . ?
O26 C61 C62 117.7(5) . . ?
C61 C62 C63 106.0(6) . . ?
C61 C62 C64 106.4(8) . . ?
C61 C62 C63A 104.8(9) . . ?
C61 C62 C65A 106.3(11) . . ?
C64 C62 C63 106.5(8) . . ?
C65 C62 C61 112.8(7) . . ?
C65 C62 C63 111.6(8) . . ?
C65 C62 C64 112.9(10) . . ?
C65A C62 C63A 104.0(14) . . ?
C64A C62 C61 117.5(14) . . ?
C64A C62 C63A 118.2(14) . . ?
C64A C62 C65A 104.6(17) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.9(5) . . ?
O27 C66 C67 116.2(5) . . ?
O28 C66 C67 118.0(5) . . ?
C66 C67 C69 111.4(5) . . ?
C68 C67 C66 107.0(5) . . ?
C68 C67 C69 109.6(6) . . ?
C70 C67 C66 108.6(6) . . ?
C70 C67 C68 109.0(6) . . ?
C70 C67 C69 111.2(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 124.8(5) . . ?
O29 C71 C72 118.0(5) . . ?
O30 C71 C72 117.1(5) . . ?
C73 C72 C71 106.2(6) . . ?
C74 C72 C71 111.8(6) . . ?
C74 C72 C73 108.8(6) . . ?
C75 C72 C71 110.0(6) . . ?
C75 C72 C73 107.9(7) . . ?
C75 C72 C74 111.9(7) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 O32 126.0(4) . . ?
O31 C76 C77 116.4(5) . . ?
O32 C76 C77 117.6(5) . . ?
C76 C77 C80 104.8(6) . . ?
C76 C77 C81 112.6(8) . . ?
C76 C77 C83 100.2(8) . . ?
C78 C77 C76 109.9(6) . . ?
C78 C77 C80 110.2(3) . . ?
C82 C77 C76 110.9(6) . . ?
C82 C77 C78 110.5(3) . . ?
C82 C77 C80 110.3(3) . . ?
C79 C77 C76 112.7(8) . . ?
C79 C77 C81 110.4(3) . . ?
C79 C77 C83 110.3(3) . . ?
C81 C77 C83 110.2(3) . . ?
O33 C84 O34 126.7(5) . . ?
O33 C84 C85 117.5(5) . . ?
O34 C84 C85 115.8(5) . . ?
C84 C85 C86 107.5(7) . . ?
C84 C85 C90 106.9(7) . . ?
C84 C85 C87 102.0(9) . . ?
C84 C85 C89 105.4(9) . . ?
C88 C85 C84 114.4(7) . . ?
C88 C85 C86 109.4(4) . . ?
C88 C85 C90 109.5(4) . . ?
C90 C85 C86 109.1(4) . . ?
C89 C85 C87 109.3(4) . . ?
C91 C85 C84 120.7(9) . . ?
C91 C85 C87 109.4(4) . . ?
C91 C85 C89 109.4(4) . . ?
O35 C92 C93 116.9(4) . . ?
O36 C92 O35 125.4(4) . . ?
O36 C92 C93 117.7(4) . . ?
C92 C93 C96 110.7(4) . . ?
C94 C93 C92 104.8(4) . . ?
C94 C93 C95 110.8(6) . . ?
C94 C93 C96 109.1(5) . . ?
C95 C93 C92 111.1(4) . . ?
C95 C93 C96 110.2(5) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 123.9(5) . . ?
O37 C97 C98 117.7(5) . . ?
O38 C97 C98 118.4(5) . . ?
C97 C98 C99 103.3(4) . . ?
C97 C98 C100 111.5(5) . . ?
C99 C98 C100 109.8(5) . . ?
C101 C98 C97 111.9(5) . . ?
C101 C98 C99 110.2(6) . . ?
C101 C98 C100 109.9(6) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 108.7(14) . . ?
O6 S4 O74 114.1(17) . . ?
O2 S1A O1 109.7(15) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT601_arepw1442_1_250_00  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 202 Ang**3
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT910_arepw1442_1_250_00  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 51 Note
RESPONSE: 
Reduction of the beam stop mask did not yield significant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw280_2_350_00
_database_code_depnum_ccdc_archive 'CCDC 1920757'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.64(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.28 S0.64'
_chemical_formula_weight         2226.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8127(17)
_cell_length_b                   16.6793(8)
_cell_length_c                   45.240(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.106(6)
_cell_angle_gamma                90
_cell_volume                     24506(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7588
_cell_measurement_temperature    350.02(10)
_cell_measurement_theta_max      23.8750
_cell_measurement_theta_min      1.8840
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14d (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             9315
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            62677
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.803
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      350.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -10.00   1.00    7.50    --    7.50  20.00 120.00   49
  2  ω     53.00  79.00   1.00    7.50    --    7.50  20.00 120.00   26
  3  ω    -68.00  40.00   1.00    7.50    --    7.50  60.00   0.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157358000
_diffrn_orient_matrix_UB_12      0.0017713000
_diffrn_orient_matrix_UB_13      -0.0065073000
_diffrn_orient_matrix_UB_21      0.0151350000
_diffrn_orient_matrix_UB_22      -0.0018043000
_diffrn_orient_matrix_UB_23      0.0154474000
_diffrn_orient_matrix_UB_31      -0.0000214000
_diffrn_orient_matrix_UB_32      -0.0424764000
_diffrn_orient_matrix_UB_33      -0.0009688000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12652
_reflns_number_total             24857
_reflns_odcompleteness_completeness 78.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.55
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24857
_refine_ls_number_restraints     1031
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+25.8309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 O74-O6
 2.4 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 H53B-H47B_$1
 -2 with sigma of 0.001
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C54, C52, C55, C53
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C67, C69, C68, C70
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57456(2) 0.51406(4) 0.66337(2) 0.0555(2) Uani 1 1 d . . . . .
Cr2 Cr 0.49877(2) 0.38323(5) 0.65897(2) 0.0643(2) Uani 1 1 d . . . . .
Cr3 Cr 0.48308(2) 0.18808(5) 0.63921(2) 0.0660(2) Uani 1 1 d . . . . .
Cr4 Cr 0.53036(3) 0.05214(4) 0.60878(2) 0.0641(2) Uani 1 1 d . . . . .
Cr5 Cr 0.61312(2) 0.04873(4) 0.58643(2) 0.0608(2) Uani 1 1 d . . . . .
Cr6 Cr 0.68666(2) 0.18216(5) 0.58912(2) 0.0644(2) Uani 1 1 d . . . . .
Cr7 Cr 0.69813(2) 0.37977(5) 0.60456(2) 0.0614(2) Uani 1 1 d . . . . .
Cr8 Cr 0.65782(2) 0.51189(4) 0.64137(2) 0.0566(2) Uani 1 1 d . . . . .
F1 F 0.53989(7) 0.42511(14) 0.64491(6) 0.0581(6) Uani 1 1 d . . . . .
F2 F 0.51773(7) 0.27768(14) 0.65569(6) 0.0601(6) Uani 1 1 d . . . . .
F3 F 0.51514(8) 0.15936(14) 0.61450(6) 0.0582(6) Uani 1 1 d . . . . .
F4 F 0.58471(8) 0.08512(15) 0.61313(6) 0.0605(6) Uani 1 1 d . . . . .
F5 F 0.63168(7) 0.15530(14) 0.58436(6) 0.0582(6) Uani 1 1 d . . . . .
F6 F 0.68371(7) 0.27443(15) 0.61295(6) 0.0602(6) Uani 1 1 d . . . . .
F7 F 0.65374(7) 0.42164(14) 0.61474(6) 0.0562(6) Uani 1 1 d . . . . .
F8 F 0.62020(7) 0.46182(14) 0.65776(6) 0.0569(6) Uani 1 1 d . . . . .
O7 O 0.52976(11) 0.5742(2) 0.66875(9) 0.0791(10) Uani 1 1 d . . . . .
O8 O 0.47801(11) 0.4902(2) 0.66162(11) 0.0928(12) Uani 1 1 d . . . . .
O9 O 0.58952(10) 0.4652(2) 0.70535(8) 0.0726(9) Uani 1 1 d . . . . .
O10 O 0.53669(12) 0.3877(2) 0.70292(8) 0.0775(10) Uani 1 1 d . . . . .
O11 O 0.45699(12) 0.3435(2) 0.67435(11) 0.0918(12) Uani 1 1 d . . . . .
O12 O 0.45040(14) 0.2141(3) 0.66473(11) 0.1015(14) Uani 1 1 d . . . . .
O13 O 0.45949(11) 0.3792(2) 0.61520(10) 0.0860(11) Uani 1 1 d . . . . .
O14 O 0.44623(11) 0.2510(3) 0.60435(9) 0.0865(11) Uani 1 1 d . . . . .
O15 O 0.44571(12) 0.0984(3) 0.62352(12) 0.1035(14) Uani 1 1 d . . . . .
O16 O 0.47568(14) 0.0117(2) 0.60286(11) 0.0970(13) Uani 1 1 d . . . . .
O17 O 0.51825(14) 0.1226(2) 0.67427(9) 0.0887(12) Uani 1 1 d . . . . .
O18 O 0.54891(13) 0.0338(2) 0.65413(9) 0.0877(11) Uani 1 1 d . . . . .
O19 O 0.54386(15) -0.0592(2) 0.60459(11) 0.0970(13) Uani 1 1 d . . . . .
O20 O 0.59665(13) -0.0614(2) 0.58878(10) 0.0847(11) Uani 1 1 d . . . . .
O21 O 0.51154(11) 0.0743(2) 0.56376(8) 0.0787(10) Uani 1 1 d . . . . .
O22 O 0.56535(12) 0.0738(2) 0.54914(8) 0.0753(10) Uani 1 1 d . . . . .
O23 O 0.64038(14) 0.0083(2) 0.55852(10) 0.0895(11) Uani 1 1 d . . . . .
O24 O 0.69236(14) 0.0891(3) 0.56507(11) 0.0980(13) Uani 1 1 d . . . . .
O25 O 0.66195(12) 0.0252(2) 0.62363(9) 0.0795(10) Uani 1 1 d . . . . .
O26 O 0.70833(11) 0.1191(2) 0.62789(9) 0.0850(11) Uani 1 1 d . . . . .
O27 O 0.74335(12) 0.2082(3) 0.59457(11) 0.0942(12) Uani 1 1 d . . . . .
O28 O 0.74510(11) 0.3408(2) 0.59511(10) 0.0871(11) Uani 1 1 d . . . . .
O29 O 0.66634(12) 0.2412(2) 0.54935(8) 0.0804(10) Uani 1 1 d . . . . .
O30 O 0.66293(12) 0.3706(2) 0.56021(8) 0.0785(10) Uani 1 1 d . . . . .
O31 O 0.71306(13) 0.4863(2) 0.59464(11) 0.0938(12) Uani 1 1 d . . . . .
O32 O 0.69447(12) 0.5694(2) 0.62509(10) 0.0830(11) Uani 1 1 d . . . . .
O33 O 0.73470(10) 0.3889(2) 0.64828(10) 0.0816(11) Uani 1 1 d . . . . .
O34 O 0.70442(11) 0.4620(2) 0.67455(8) 0.0803(10) Uani 1 1 d . . . . .
O35 O 0.66398(10) 0.6022(2) 0.67008(9) 0.0745(10) Uani 1 1 d . . . . .
O36 O 0.60986(10) 0.6042(2) 0.68418(8) 0.0717(9) Uani 1 1 d . . . . .
O37 O 0.61195(10) 0.55549(19) 0.60624(8) 0.0647(8) Uani 1 1 d . . . . .
O38 O 0.55748(9) 0.55616(19) 0.62017(8) 0.0654(8) Uani 1 1 d . . . . .
C1 C 0.49346(17) 0.5584(4) 0.66582(14) 0.0747(14) Uani 1 1 d . . . . .
C2 C 0.4667(2) 0.6283(4) 0.6671(2) 0.117(2) Uani 1 1 d D U . . .
C3 C 0.4248(6) 0.5940(15) 0.6641(7) 0.130(3) Uani 0.380(10) 1 d D U P A 1
H3A H 0.4066 0.6374 0.6648 0.195 Uiso 0.380(10) 1 calc R . P A 1
H3B H 0.4131 0.5656 0.6441 0.195 Uiso 0.380(10) 1 calc R . P A 1
H3C H 0.4281 0.5573 0.6814 0.195 Uiso 0.380(10) 1 calc R . P A 1
C4 C 0.4614(8) 0.6913(12) 0.6412(6) 0.137(3) Uani 0.380(10) 1 d D U P A 1
H4A H 0.4439 0.7342 0.6435 0.205 Uiso 0.380(10) 1 calc R . P A 1
H4B H 0.4881 0.7128 0.6433 0.205 Uiso 0.380(10) 1 calc R . P A 1
H4C H 0.4488 0.6666 0.6206 0.205 Uiso 0.380(10) 1 calc R . P A 1
C5 C 0.4865(6) 0.6626(14) 0.7009(5) 0.134(3) Uani 0.380(10) 1 d D U P A 1
H5A H 0.4707 0.7082 0.7034 0.201 Uiso 0.380(10) 1 calc R . P A 1
H5B H 0.4869 0.6216 0.7162 0.201 Uiso 0.380(10) 1 calc R . P A 1
H5C H 0.5145 0.6794 0.7045 0.201 Uiso 0.380(10) 1 calc R . P A 1
C6 C 0.57094(18) 0.4176(3) 0.71705(12) 0.0710(14) Uani 1 1 d . . . . .
C7 C 0.5923(3) 0.3965(6) 0.75189(16) 0.120(2) Uani 1 1 d D U . . .
C8 C 0.5670(5) 0.3420(10) 0.7643(3) 0.147(4) Uani 0.682(9) 1 d D U P B 1
H8A H 0.5406 0.3670 0.7611 0.220 Uiso 0.682(9) 1 calc R . P B 1
H8B H 0.5626 0.2913 0.7531 0.220 Uiso 0.682(9) 1 calc R . P B 1
H8C H 0.5815 0.3326 0.7868 0.220 Uiso 0.682(9) 1 calc R . P B 1
C9 C 0.5993(6) 0.4745(9) 0.7703(3) 0.157(4) Uani 0.682(9) 1 d D U P B 1
H9A H 0.5729 0.4976 0.7684 0.235 Uiso 0.682(9) 1 calc R . P B 1
H9B H 0.6152 0.4641 0.7925 0.235 Uiso 0.682(9) 1 calc R . P B 1
H9C H 0.6142 0.5116 0.7619 0.235 Uiso 0.682(9) 1 calc R . P B 1
C10 C 0.6334(4) 0.3638(11) 0.7556(3) 0.156(4) Uani 0.682(9) 1 d D U P B 1
H10A H 0.6479 0.4018 0.7472 0.233 Uiso 0.682(9) 1 calc R . P B 1
H10B H 0.6491 0.3548 0.7779 0.233 Uiso 0.682(9) 1 calc R . P B 1
H10C H 0.6301 0.3135 0.7442 0.233 Uiso 0.682(9) 1 calc R . P B 1
C11 C 0.44272(16) 0.2764(4) 0.67598(13) 0.0772(15) Uani 1 1 d D . . . .
C12 C 0.41281(19) 0.2704(4) 0.69378(16) 0.120(2) Uani 1 1 d D U . . .
C19 C 0.43971(15) 0.3233(4) 0.59809(12) 0.0744(14) Uani 1 1 d D . . . .
C20 C 0.40447(17) 0.3461(4) 0.56794(14) 0.118(2) Uani 1 1 d D U . . .
C27 C 0.44724(18) 0.0346(4) 0.61054(15) 0.0800(16) Uani 1 1 d D . . . .
C28 C 0.41178(18) -0.0238(4) 0.60458(16) 0.122(2) Uani 1 1 d D U . . .
C35 C 0.54168(18) 0.0650(4) 0.67648(12) 0.0763(15) Uani 1 1 d D . . . .
C36 C 0.5610(2) 0.0271(5) 0.70867(14) 0.147(3) Uani 1 1 d D U . . .
C43 C 0.5721(2) -0.0938(3) 0.59902(14) 0.0762(15) Uani 1 1 d D . . . .
C44 C 0.57604(18) -0.1835(3) 0.60561(13) 0.1095(18) Uani 1 1 d D U . . .
C51 C 0.52913(19) 0.0906(3) 0.54492(12) 0.0664(13) Uani 1 1 d . . . . .
C52 C 0.5055(3) 0.1402(5) 0.51616(16) 0.123(2) Uani 1 1 d . U . . .
C53 C 0.5206(3) 0.1207(6) 0.48881(19) 0.172(3) Uani 1 1 d . U . . .
H53A H 0.5499 0.1095 0.4974 0.259 Uiso 1 1 calc GR . . . .
H53B H 0.5154 0.1662 0.4745 0.259 Uiso 1 1 calc DGR . . . .
H53C H 0.5060 0.0742 0.4773 0.259 Uiso 1 1 calc GR . . . .
C54 C 0.5142(3) 0.2254(6) 0.5264(2) 0.175(4) Uani 1 1 d . U . . .
H54A H 0.5068 0.2348 0.5448 0.263 Uiso 1 1 calc GR . . . .
H54B H 0.4983 0.2605 0.5093 0.263 Uiso 1 1 calc GR . . . .
H54C H 0.5433 0.2362 0.5317 0.263 Uiso 1 1 calc GR . . . .
C55 C 0.4597(3) 0.1248(7) 0.5050(2) 0.174(3) Uani 1 1 d . U . . .
H55A H 0.4541 0.0701 0.4974 0.261 Uiso 1 1 calc GR . . . .
H55B H 0.4455 0.1616 0.4879 0.261 Uiso 1 1 calc GR . . . .
H55C H 0.4502 0.1330 0.5225 0.261 Uiso 1 1 calc GR . . . .
C56 C 0.6718(2) 0.0280(4) 0.55410(14) 0.0787(15) Uani 1 1 d . . . . .
C57 C 0.6870(3) -0.0299(7) 0.5352(3) 0.174(4) Uani 1 1 d . U . . .
C58 C 0.7296(4) -0.0482(9) 0.5537(3) 0.247(5) Uani 1 1 d . U . . .
H58A H 0.7432 -0.0003 0.5648 0.371 Uiso 1 1 calc GR . . . .
H58B H 0.7434 -0.0667 0.5398 0.371 Uiso 1 1 calc GR . . . .
H58C H 0.7308 -0.0897 0.5690 0.371 Uiso 1 1 calc GR . . . .
C59 C 0.6956(4) 0.0215(9) 0.5101(3) 0.236(5) Uani 1 1 d . U . . .
H59A H 0.7028 -0.0130 0.4956 0.353 Uiso 1 1 calc GR . . . .
H59B H 0.7183 0.0578 0.5205 0.353 Uiso 1 1 calc GR . . . .
H59C H 0.6712 0.0523 0.4984 0.353 Uiso 1 1 calc GR . . . .
C60 C 0.6595(4) -0.0890(8) 0.5192(3) 0.238(5) Uani 1 1 d . U . . .
H60A H 0.6530 -0.1224 0.5343 0.357 Uiso 1 1 calc GR . . . .
H60B H 0.6718 -0.1216 0.5072 0.357 Uiso 1 1 calc GR . . . .
H60C H 0.6345 -0.0643 0.5048 0.357 Uiso 1 1 calc GR . . . .
C61 C 0.6955(2) 0.0573(4) 0.63695(13) 0.0751(15) Uani 1 1 d . . . . .
C62 C 0.7255(3) 0.0168(5) 0.66646(19) 0.129(2) Uani 1 1 d D U . . .
C63 C 0.7341(5) -0.0683(9) 0.6549(3) 0.148(4) Uani 0.577(10) 1 d D U P C 1
H63A H 0.7082 -0.0941 0.6430 0.222 Uiso 0.577(10) 1 calc R . P C 1
H63B H 0.7502 -0.0621 0.6414 0.222 Uiso 0.577(10) 1 calc R . P C 1
H63C H 0.7492 -0.1010 0.6731 0.222 Uiso 0.577(10) 1 calc R . P C 1
C64 C 0.7000(5) -0.0042(11) 0.6878(4) 0.143(4) Uani 0.577(10) 1 d D U P C 1
H64A H 0.6755 -0.0338 0.6754 0.215 Uiso 0.577(10) 1 calc R . P C 1
H64B H 0.7167 -0.0367 0.7056 0.215 Uiso 0.577(10) 1 calc R . P C 1
H64C H 0.6921 0.0449 0.6956 0.215 Uiso 0.577(10) 1 calc R . P C 1
C65 C 0.7622(5) 0.0609(11) 0.6845(4) 0.150(4) Uani 0.577(10) 1 d D U P C 1
H65A H 0.7788 0.0291 0.7026 0.226 Uiso 0.577(10) 1 calc R . P C 1
H65B H 0.7780 0.0724 0.6712 0.226 Uiso 0.577(10) 1 calc R . P C 1
H65C H 0.7545 0.1108 0.6919 0.226 Uiso 0.577(10) 1 calc R . P C 1
C66 C 0.76026(17) 0.2727(4) 0.59457(14) 0.0801(16) Uani 1 1 d . . . . .
C67 C 0.8035(2) 0.2707(5) 0.5945(2) 0.128(2) Uani 1 1 d . U . . .
C68 C 0.8304(3) 0.2333(6) 0.6254(3) 0.169(3) Uani 1 1 d . U . . .
H68A H 0.8320 0.2689 0.6428 0.253 Uiso 1 1 calc GR . . . .
H68B H 0.8578 0.2246 0.6251 0.253 Uiso 1 1 calc GR . . . .
H68C H 0.8186 0.1824 0.6282 0.253 Uiso 1 1 calc GR . . . .
C69 C 0.8195(3) 0.3518(6) 0.5904(3) 0.168(3) Uani 1 1 d . U . . .
H69A H 0.8030 0.3731 0.5697 0.252 Uiso 1 1 calc GR . . . .
H69B H 0.8479 0.3471 0.5919 0.252 Uiso 1 1 calc GR . . . .
H69C H 0.8179 0.3876 0.6068 0.252 Uiso 1 1 calc GR . . . .
C70 C 0.8050(3) 0.2121(6) 0.5694(3) 0.173(3) Uani 1 1 d . U . . .
H70A H 0.7879 0.2317 0.5487 0.259 Uiso 1 1 calc GR . . . .
H70B H 0.7948 0.1603 0.5731 0.259 Uiso 1 1 calc GR . . . .
H70C H 0.8331 0.2065 0.5704 0.259 Uiso 1 1 calc GR . . . .
C71 C 0.65716(16) 0.3125(4) 0.54170(12) 0.0731(14) Uani 1 1 d . . . . .
C72 C 0.6393(3) 0.3315(6) 0.50616(15) 0.125(2) Uani 1 1 d . U . . .
C73 C 0.6714(4) 0.3788(8) 0.4994(2) 0.197(4) Uani 1 1 d . U . . .
H73A H 0.6748 0.4302 0.5102 0.295 Uiso 1 1 calc GR . . . .
H73B H 0.6630 0.3875 0.4768 0.295 Uiso 1 1 calc GR . . . .
H73C H 0.6972 0.3498 0.5070 0.295 Uiso 1 1 calc GR . . . .
C74 C 0.6296(4) 0.2583(7) 0.48584(18) 0.174(3) Uani 1 1 d . U . . .
H74A H 0.6535 0.2236 0.4919 0.261 Uiso 1 1 calc GR . . . .
H74B H 0.6221 0.2737 0.4638 0.261 Uiso 1 1 calc GR . . . .
H74C H 0.6068 0.2299 0.4886 0.261 Uiso 1 1 calc GR . . . .
C75 C 0.6035(4) 0.3849(8) 0.4987(2) 0.202(4) Uani 1 1 d . U . . .
H75A H 0.5843 0.3632 0.5077 0.304 Uiso 1 1 calc GR . . . .
H75B H 0.5900 0.3892 0.4759 0.304 Uiso 1 1 calc GR . . . .
H75C H 0.6125 0.4376 0.5076 0.304 Uiso 1 1 calc GR . . . .
C76 C 0.71065(18) 0.5536(3) 0.60557(16) 0.0833(17) Uani 1 1 d D . . . .
C77 C 0.7292(2) 0.6239(4) 0.5935(2) 0.150(3) Uani 1 1 d D U . . .
C84 C 0.73163(17) 0.4163(4) 0.67285(14) 0.0842(17) Uani 1 1 d D . . . .
C85 C 0.7656(2) 0.3947(6) 0.70382(18) 0.188(4) Uani 1 1 d D U . . .
C92 C 0.64539(16) 0.6249(3) 0.68739(12) 0.0614(12) Uani 1 1 d . . . . .
C93 C 0.66837(17) 0.6793(3) 0.71515(12) 0.0769(15) Uani 1 1 d . . . . .
C94 C 0.6907(3) 0.6242(5) 0.74203(18) 0.169(4) Uani 1 1 d . . . . .
H94A H 0.7070 0.6556 0.7603 0.254 Uiso 1 1 calc GR . . . .
H94B H 0.7088 0.5893 0.7358 0.254 Uiso 1 1 calc GR . . . .
H94C H 0.6710 0.5920 0.7474 0.254 Uiso 1 1 calc GR . . . .
C95 C 0.6386(3) 0.7323(5) 0.72355(19) 0.136(3) Uani 1 1 d . . . . .
H95A H 0.6188 0.7550 0.7043 0.204 Uiso 1 1 calc GR . . . .
H95B H 0.6536 0.7753 0.7373 0.204 Uiso 1 1 calc GR . . . .
H95C H 0.6242 0.7008 0.7343 0.204 Uiso 1 1 calc GR . . . .
C96 C 0.6991(2) 0.7319(5) 0.70704(18) 0.125(3) Uani 1 1 d . . . . .
H96A H 0.7139 0.6996 0.6968 0.187 Uiso 1 1 calc GR . . . .
H96B H 0.7186 0.7549 0.7263 0.187 Uiso 1 1 calc GR . . . .
H96C H 0.6845 0.7745 0.6929 0.187 Uiso 1 1 calc GR . . . .
C97 C 0.57403(16) 0.5514(3) 0.59973(12) 0.0591(12) Uani 1 1 d . . . . .
C98 C 0.54645(19) 0.5365(4) 0.56567(14) 0.0865(17) Uani 1 1 d . . . . .
C99 C 0.5451(3) 0.4445(4) 0.56313(18) 0.126(3) Uani 1 1 d . . . . .
H99A H 0.5728 0.4241 0.5677 0.190 Uiso 1 1 calc GR . . . .
H99B H 0.5277 0.4289 0.5419 0.190 Uiso 1 1 calc GR . . . .
H99C H 0.5341 0.4225 0.5783 0.190 Uiso 1 1 calc GR . . . .
C100 C 0.5038(2) 0.5709(6) 0.55832(19) 0.158(4) Uani 1 1 d . . . . .
H10D H 0.4921 0.5498 0.5732 0.237 Uiso 1 1 calc GR . . . .
H10E H 0.4864 0.5561 0.5369 0.237 Uiso 1 1 calc GR . . . .
H10F H 0.5055 0.6288 0.5601 0.237 Uiso 1 1 calc GR . . . .
C101 C 0.5660(3) 0.5704(6) 0.54277(16) 0.160(4) Uani 1 1 d . . . . .
H10G H 0.5684 0.6281 0.5451 0.240 Uiso 1 1 calc GR . . . .
H10H H 0.5487 0.5572 0.5212 0.240 Uiso 1 1 calc GR . . . .
H10I H 0.5931 0.5471 0.5476 0.240 Uiso 1 1 calc GR . . . .
C13 C 0.3787(3) 0.2101(7) 0.6770(4) 0.173(6) Uani 0.668(11) 1 d D U P D 1
H13A H 0.3598 0.2063 0.6883 0.260 Uiso 0.668(11) 1 calc R . P D 1
H13B H 0.3639 0.2278 0.6555 0.260 Uiso 0.668(11) 1 calc R . P D 1
H13C H 0.3909 0.1579 0.6767 0.260 Uiso 0.668(11) 1 calc R . P D 1
C15 C 0.3941(4) 0.3524(6) 0.6959(4) 0.146(5) Uani 0.668(11) 1 d D U P D 1
H15A H 0.4159 0.3900 0.7066 0.220 Uiso 0.668(11) 1 calc R . P D 1
H15B H 0.3785 0.3718 0.6748 0.220 Uiso 0.668(11) 1 calc R . P D 1
H15C H 0.3759 0.3472 0.7078 0.220 Uiso 0.668(11) 1 calc R . P D 1
C17 C 0.4389(4) 0.2403(10) 0.7270(2) 0.192(7) Uani 0.668(11) 1 d D U P D 1
H17A H 0.4603 0.2791 0.7373 0.288 Uiso 0.668(11) 1 calc R . P D 1
H17B H 0.4215 0.2334 0.7394 0.288 Uiso 0.668(11) 1 calc R . P D 1
H17C H 0.4514 0.1894 0.7252 0.288 Uiso 0.668(11) 1 calc R . P D 1
C21 C 0.3759(4) 0.2752(7) 0.5555(4) 0.188(7) Uani 0.671(10) 1 d D U P E 1
H21A H 0.3536 0.2906 0.5362 0.281 Uiso 0.671(10) 1 calc R . P E 1
H21B H 0.3911 0.2312 0.5509 0.281 Uiso 0.671(10) 1 calc R . P E 1
H21C H 0.3647 0.2584 0.5713 0.281 Uiso 0.671(10) 1 calc R . P E 1
C23 C 0.4225(4) 0.3724(10) 0.5435(2) 0.166(6) Uani 0.671(10) 1 d D U P E 1
H23A H 0.4407 0.4177 0.5516 0.249 Uiso 0.671(10) 1 calc R . P E 1
H23B H 0.4378 0.3283 0.5391 0.249 Uiso 0.671(10) 1 calc R . P E 1
H23C H 0.4003 0.3878 0.5241 0.249 Uiso 0.671(10) 1 calc R . P E 1
C25 C 0.3800(4) 0.4143(9) 0.5747(3) 0.170(6) Uani 0.671(10) 1 d D U P E 1
H25A H 0.3979 0.4602 0.5827 0.254 Uiso 0.671(10) 1 calc R . P E 1
H25B H 0.3577 0.4292 0.5554 0.254 Uiso 0.671(10) 1 calc R . P E 1
H25C H 0.3687 0.3973 0.5904 0.254 Uiso 0.671(10) 1 calc R . P E 1
C29 C 0.4134(3) -0.0908(6) 0.5823(3) 0.162(6) Uani 0.737(11) 1 d D U P F 1
H29A H 0.4390 -0.1200 0.5915 0.243 Uiso 0.737(11) 1 calc R . P F 1
H29B H 0.3904 -0.1270 0.5791 0.243 Uiso 0.737(11) 1 calc R . P F 1
H29C H 0.4117 -0.0681 0.5622 0.243 Uiso 0.737(11) 1 calc R . P F 1
C31 C 0.3718(3) 0.0225(6) 0.5905(3) 0.160(5) Uani 0.737(11) 1 d D U P F 1
H31A H 0.3697 0.0441 0.5700 0.241 Uiso 0.737(11) 1 calc R . P F 1
H31B H 0.3487 -0.0131 0.5878 0.241 Uiso 0.737(11) 1 calc R . P F 1
H31C H 0.3713 0.0660 0.6045 0.241 Uiso 0.737(11) 1 calc R . P F 1
C33 C 0.4156(4) -0.0581(8) 0.6366(2) 0.196(7) Uani 0.737(11) 1 d D U P F 1
H33A H 0.4412 -0.0876 0.6454 0.293 Uiso 0.737(11) 1 calc R . P F 1
H33B H 0.4152 -0.0148 0.6508 0.293 Uiso 0.737(11) 1 calc R . P F 1
H33C H 0.3926 -0.0940 0.6340 0.293 Uiso 0.737(11) 1 calc R . P F 1
C38 C 0.5279(4) 0.0076(11) 0.7217(3) 0.147(4) Uani 0.483(9) 1 d D U P G 1
H38A H 0.5110 0.0547 0.7203 0.221 Uiso 0.483(9) 1 calc R . P G 1
H38B H 0.5109 -0.0356 0.7094 0.221 Uiso 0.483(9) 1 calc R . P G 1
H38C H 0.5405 -0.0087 0.7436 0.221 Uiso 0.483(9) 1 calc R . P G 1
C40 C 0.5881(5) 0.0912(8) 0.7293(4) 0.163(5) Uani 0.483(9) 1 d D U P G 1
H40A H 0.5721 0.1395 0.7280 0.244 Uiso 0.483(9) 1 calc R . P G 1
H40B H 0.5993 0.0727 0.7510 0.244 Uiso 0.483(9) 1 calc R . P G 1
H40C H 0.6106 0.1028 0.7219 0.244 Uiso 0.483(9) 1 calc R . P G 1
C42 C 0.5868(5) -0.0468(8) 0.7111(4) 0.154(4) Uani 0.483(9) 1 d D U P G 1
H42A H 0.5974 -0.0654 0.7329 0.231 Uiso 0.483(9) 1 calc R . P G 1
H42B H 0.5700 -0.0886 0.6976 0.231 Uiso 0.483(9) 1 calc R . P G 1
H42C H 0.6096 -0.0343 0.7043 0.231 Uiso 0.483(9) 1 calc R . P G 1
C45 C 0.6068(3) -0.2240(6) 0.5937(3) 0.124(2) Uani 0.560(8) 1 d D U P H 1
H45A H 0.5976 -0.2187 0.5708 0.187 Uiso 0.560(8) 1 calc R . P H 1
H45B H 0.6336 -0.1989 0.6033 0.187 Uiso 0.560(8) 1 calc R . P H 1
H45C H 0.6089 -0.2804 0.5993 0.187 Uiso 0.560(8) 1 calc R . P H 1
C47 C 0.5339(2) -0.2224(6) 0.5904(3) 0.118(2) Uani 0.560(8) 1 d D U P H 1
H47A H 0.5144 -0.1963 0.5981 0.178 Uiso 0.560(8) 1 calc R . P H 1
H47B H 0.5247 -0.2168 0.5676 0.178 Uiso 0.560(8) 1 calc DR . P H 1
H47C H 0.5357 -0.2788 0.5959 0.178 Uiso 0.560(8) 1 calc R . P H 1
C49 C 0.5901(4) -0.1915(7) 0.64146(17) 0.124(2) Uani 0.560(8) 1 d D U P H 1
H49A H 0.5703 -0.1655 0.6489 0.186 Uiso 0.560(8) 1 calc R . P H 1
H49B H 0.5921 -0.2478 0.6472 0.186 Uiso 0.560(8) 1 calc R . P H 1
H49C H 0.6168 -0.1662 0.6512 0.186 Uiso 0.560(8) 1 calc R . P H 1
C78 C 0.7439(5) 0.6892(8) 0.6189(3) 0.174(4) Uani 0.582(8) 1 d D U P I 1
H78A H 0.7211 0.7060 0.6250 0.261 Uiso 0.582(8) 1 calc R . P I 1
H78B H 0.7658 0.6682 0.6373 0.261 Uiso 0.582(8) 1 calc R . P I 1
H78C H 0.7540 0.7347 0.6105 0.261 Uiso 0.582(8) 1 calc R . P I 1
C80 C 0.6932(4) 0.6546(9) 0.5649(3) 0.175(4) Uani 0.582(8) 1 d D U P I 1
H80A H 0.6711 0.6718 0.5716 0.263 Uiso 0.582(8) 1 calc R . P I 1
H80B H 0.7023 0.6994 0.5554 0.263 Uiso 0.582(8) 1 calc R . P I 1
H80C H 0.6834 0.6119 0.5494 0.263 Uiso 0.582(8) 1 calc R . P I 1
C82 C 0.7646(4) 0.5962(8) 0.5835(4) 0.168(4) Uani 0.582(8) 1 d D U P I 1
H82A H 0.7757 0.6419 0.5760 0.251 Uiso 0.582(8) 1 calc R . P I 1
H82B H 0.7860 0.5723 0.6014 0.251 Uiso 0.582(8) 1 calc R . P I 1
H82C H 0.7545 0.5570 0.5666 0.251 Uiso 0.582(8) 1 calc R . P I 1
C86 C 0.7858(4) 0.4718(7) 0.7197(4) 0.190(4) Uani 0.601(8) 1 d D U P J 1
H86A H 0.7648 0.5083 0.7211 0.285 Uiso 0.601(8) 1 calc R . P J 1
H86B H 0.8051 0.4601 0.7408 0.285 Uiso 0.601(8) 1 calc R . P J 1
H86C H 0.8003 0.4964 0.7072 0.285 Uiso 0.601(8) 1 calc R . P J 1
C88 C 0.7986(4) 0.3381(9) 0.7017(3) 0.189(4) Uani 0.601(8) 1 d D U P J 1
H88A H 0.8186 0.3285 0.7228 0.283 Uiso 0.601(8) 1 calc R . P J 1
H88B H 0.7860 0.2877 0.6924 0.283 Uiso 0.601(8) 1 calc R . P J 1
H88C H 0.8122 0.3619 0.6886 0.283 Uiso 0.601(8) 1 calc R . P J 1
C90 C 0.7439(4) 0.3563(10) 0.7238(3) 0.190(4) Uani 0.601(8) 1 d D U P J 1
H90A H 0.7227 0.3922 0.7253 0.285 Uiso 0.601(8) 1 calc R . P J 1
H90B H 0.7313 0.3062 0.7141 0.285 Uiso 0.601(8) 1 calc R . P J 1
H90C H 0.7636 0.3457 0.7449 0.285 Uiso 0.601(8) 1 calc R . P J 1
C14 C 0.3724(4) 0.3018(15) 0.6695(4) 0.166(9) Uani 0.332(11) 1 d D U P D 2
H14A H 0.3643 0.2683 0.6507 0.250 Uiso 0.332(11) 1 calc R . P D 2
H14B H 0.3511 0.3004 0.6786 0.250 Uiso 0.332(11) 1 calc R . P D 2
H14C H 0.3762 0.3565 0.6638 0.250 Uiso 0.332(11) 1 calc R . P D 2
C16 C 0.4262(8) 0.3223(12) 0.7237(4) 0.148(9) Uani 0.332(11) 1 d D U P D 2
H16A H 0.4518 0.3017 0.7388 0.222 Uiso 0.332(11) 1 calc R . P D 2
H16B H 0.4303 0.3771 0.7183 0.222 Uiso 0.332(11) 1 calc R . P D 2
H16C H 0.4051 0.3210 0.7330 0.222 Uiso 0.332(11) 1 calc R . P D 2
C18 C 0.4080(7) 0.1828(6) 0.7020(5) 0.128(7) Uani 0.332(11) 1 d D U P D 2
H18A H 0.3995 0.1507 0.6829 0.192 Uiso 0.332(11) 1 calc R . P D 2
H18B H 0.4341 0.1631 0.7167 0.192 Uiso 0.332(11) 1 calc R . P D 2
H18C H 0.3874 0.1792 0.7118 0.192 Uiso 0.332(11) 1 calc R . P D 2
C22 C 0.4047(9) 0.2916(13) 0.5411(4) 0.142(6) Uani 0.329(10) 1 d D U P E 2
H22A H 0.4034 0.2361 0.5471 0.214 Uiso 0.329(10) 1 calc R . P E 2
H22B H 0.3811 0.3036 0.5222 0.214 Uiso 0.329(10) 1 calc R . P E 2
H22C H 0.4298 0.3002 0.5369 0.214 Uiso 0.329(10) 1 calc R . P E 2
C24 C 0.4065(7) 0.4332(6) 0.5588(5) 0.139(6) Uani 0.329(10) 1 d D U P E 2
H24A H 0.3835 0.4449 0.5395 0.209 Uiso 0.329(10) 1 calc R . P E 2
H24B H 0.4053 0.4677 0.5757 0.209 Uiso 0.329(10) 1 calc R . P E 2
H24C H 0.4321 0.4426 0.5554 0.209 Uiso 0.329(10) 1 calc R . P E 2
C26 C 0.3669(5) 0.3329(16) 0.5769(6) 0.131(6) Uani 0.329(10) 1 d D U P E 2
H26A H 0.3658 0.2771 0.5827 0.197 Uiso 0.329(10) 1 calc R . P E 2
H26B H 0.3687 0.3669 0.5948 0.197 Uiso 0.329(10) 1 calc R . P E 2
H26C H 0.3422 0.3461 0.5590 0.197 Uiso 0.329(10) 1 calc R . P E 2
C30 C 0.3889(7) -0.0254(19) 0.5690(2) 0.165(11) Uani 0.263(11) 1 d D U P F 2
H30A H 0.4077 -0.0414 0.5586 0.247 Uiso 0.263(11) 1 calc R . P F 2
H30B H 0.3664 -0.0633 0.5639 0.247 Uiso 0.263(11) 1 calc R . P F 2
H30C H 0.3781 0.0277 0.5618 0.247 Uiso 0.263(11) 1 calc R . P F 2
C32 C 0.3828(6) 0.0012(15) 0.6212(6) 0.132(9) Uani 0.263(11) 1 d D U P F 2
H32A H 0.3977 0.0020 0.6440 0.198 Uiso 0.263(11) 1 calc R . P F 2
H32B H 0.3720 0.0543 0.6141 0.198 Uiso 0.263(11) 1 calc R . P F 2
H32C H 0.3602 -0.0367 0.6163 0.198 Uiso 0.263(11) 1 calc R . P F 2
C34 C 0.4297(7) -0.1060(8) 0.6161(7) 0.140(9) Uani 0.263(11) 1 d D U P F 2
H34A H 0.4482 -0.1214 0.6054 0.209 Uiso 0.263(11) 1 calc R . P F 2
H34B H 0.4449 -0.1041 0.6388 0.209 Uiso 0.263(11) 1 calc R . P F 2
H34C H 0.4077 -0.1448 0.6116 0.209 Uiso 0.263(11) 1 calc R . P F 2
C37 C 0.5369(5) -0.0490(8) 0.7067(3) 0.158(4) Uani 0.517(9) 1 d D U P G 2
H37A H 0.5077 -0.0369 0.6986 0.237 Uiso 0.517(9) 1 calc GR . P G 2
H37B H 0.5446 -0.0727 0.7276 0.237 Uiso 0.517(9) 1 calc GR . P G 2
H37C H 0.5429 -0.0865 0.6925 0.237 Uiso 0.517(9) 1 calc GR . P G 2
C39 C 0.5599(5) 0.0751(9) 0.7365(3) 0.160(4) Uani 0.517(9) 1 d D U P G 2
H39A H 0.5317 0.0899 0.7331 0.240 Uiso 0.517(9) 1 calc R . P G 2
H39B H 0.5709 0.0432 0.7556 0.240 Uiso 0.517(9) 1 calc R . P G 2
H39C H 0.5764 0.1232 0.7387 0.240 Uiso 0.517(9) 1 calc R . P G 2
C41 C 0.6050(3) 0.0048(11) 0.7145(4) 0.157(4) Uani 0.517(9) 1 d D U P G 2
H41A H 0.6063 -0.0262 0.6967 0.236 Uiso 0.517(9) 1 calc R . P G 2
H41B H 0.6213 0.0532 0.7167 0.236 Uiso 0.517(9) 1 calc R . P G 2
H41C H 0.6159 -0.0268 0.7337 0.236 Uiso 0.517(9) 1 calc R . P G 2
C46 C 0.5807(5) -0.2235(8) 0.5768(3) 0.121(3) Uani 0.440(8) 1 d D U P H 2
H46A H 0.6033 -0.1988 0.5724 0.181 Uiso 0.440(8) 1 calc R . P H 2
H46B H 0.5864 -0.2801 0.5811 0.181 Uiso 0.440(8) 1 calc R . P H 2
H46C H 0.5555 -0.2171 0.5586 0.181 Uiso 0.440(8) 1 calc R . P H 2
C48 C 0.5407(4) -0.2221(8) 0.6126(4) 0.123(3) Uani 0.440(8) 1 d D U P H 2
H48A H 0.5154 -0.2160 0.5944 0.184 Uiso 0.440(8) 1 calc R . P H 2
H48B H 0.5464 -0.2787 0.6170 0.184 Uiso 0.440(8) 1 calc R . P H 2
H48C H 0.5377 -0.1964 0.6309 0.184 Uiso 0.440(8) 1 calc R . P H 2
C50 C 0.6159(3) -0.1928(8) 0.6340(3) 0.127(3) Uani 0.440(8) 1 d D U P H 2
H50A H 0.6383 -0.1681 0.6294 0.190 Uiso 0.440(8) 1 calc R . P H 2
H50B H 0.6130 -0.1670 0.6523 0.190 Uiso 0.440(8) 1 calc R . P H 2
H50C H 0.6217 -0.2493 0.6385 0.190 Uiso 0.440(8) 1 calc R . P H 2
C79 C 0.7138(6) 0.7062(7) 0.5992(5) 0.173(4) Uani 0.418(8) 1 d D U P I 2
H79A H 0.7268 0.7476 0.5910 0.260 Uiso 0.418(8) 1 calc R . P I 2
H79B H 0.6841 0.7090 0.5885 0.260 Uiso 0.418(8) 1 calc R . P I 2
H79C H 0.7206 0.7142 0.6218 0.260 Uiso 0.418(8) 1 calc R . P I 2
C81 C 0.7230(6) 0.6132(11) 0.5585(3) 0.173(4) Uani 0.418(8) 1 d D U P I 2
H81A H 0.7329 0.5608 0.5553 0.259 Uiso 0.418(8) 1 calc R . P I 2
H81B H 0.6939 0.6177 0.5458 0.259 Uiso 0.418(8) 1 calc R . P I 2
H81C H 0.7381 0.6544 0.5522 0.259 Uiso 0.418(8) 1 calc R . P I 2
C83 C 0.7747(3) 0.6134(11) 0.6141(4) 0.172(4) Uani 0.418(8) 1 d D U P I 2
H83A H 0.7841 0.5610 0.6103 0.257 Uiso 0.418(8) 1 calc R . P I 2
H83B H 0.7909 0.6546 0.6089 0.257 Uiso 0.418(8) 1 calc R . P I 2
H83C H 0.7781 0.6179 0.6363 0.257 Uiso 0.418(8) 1 calc R . P I 2
C87 C 0.8041(4) 0.4277(14) 0.6999(5) 0.190(4) Uani 0.399(8) 1 d D U P J 2
H87A H 0.8278 0.4165 0.7188 0.285 Uiso 0.399(8) 1 calc R . P J 2
H87B H 0.8078 0.4025 0.6817 0.285 Uiso 0.399(8) 1 calc R . P J 2
H87C H 0.8012 0.4852 0.6965 0.285 Uiso 0.399(8) 1 calc R . P J 2
C89 C 0.7686(7) 0.3040(7) 0.7056(5) 0.189(4) Uani 0.399(8) 1 d D U P J 2
H89A H 0.7902 0.2883 0.7252 0.284 Uiso 0.399(8) 1 calc R . P J 2
H89B H 0.7426 0.2817 0.7049 0.284 Uiso 0.399(8) 1 calc R . P J 2
H89C H 0.7751 0.2839 0.6878 0.284 Uiso 0.399(8) 1 calc R . P J 2
C91 C 0.7633(6) 0.4261(14) 0.7346(3) 0.189(4) Uani 0.399(8) 1 d D U P J 2
H91A H 0.7870 0.4074 0.7522 0.284 Uiso 0.399(8) 1 calc R . P J 2
H91B H 0.7632 0.4843 0.7343 0.284 Uiso 0.399(8) 1 calc R . P J 2
H91C H 0.7383 0.4068 0.7370 0.284 Uiso 0.399(8) 1 calc R . P J 2
S1 S 0.6257(11) 0.246(3) 0.6612(7) 0.209(5) Uani 0.210(9) 1 d D U P K 1
O3 O 0.6659(9) 0.277(2) 0.6800(9) 0.209(5) Uani 0.210(9) 1 d D U P K 1
O4 O 0.6043(10) 0.216(3) 0.6807(9) 0.210(5) Uani 0.210(9) 1 d D U P K 1
O1 O 0.6582(11) 0.198(2) 0.6677(9) 0.210(5) Uani 0.215(9) 1 d D U P L 2
O2 O 0.6164(11) 0.276(2) 0.6886(8) 0.209(5) Uani 0.215(9) 1 d D U P L 2
O6 O 0.6011(12) 0.2731(19) 0.6319(7) 0.207(6) Uani 0.211(9) 1 d D U P M 3
O74 O 0.6324(17) 0.1857(18) 0.6758(9) 0.210(5) Uani 0.211(9) 1 d D U P M 3
S4 S 0.6309(12) 0.2666(16) 0.6636(8) 0.210(5) Uani 0.211(9) 1 d D U P M 3
S1A S 0.6185(9) 0.235(2) 0.6615(7) 0.209(5) Uani 0.215(9) 1 d D U P L 2
C5A C 0.4914(4) 0.7051(7) 0.6794(4) 0.136(3) Uani 0.620(10) 1 d D U P A 2
H5AA H 0.5121 0.7111 0.6698 0.204 Uiso 0.620(10) 1 calc R . P A 2
H5AB H 0.4730 0.7509 0.6739 0.204 Uiso 0.620(10) 1 calc R . P A 2
H5AC H 0.5048 0.7019 0.7022 0.204 Uiso 0.620(10) 1 calc R . P A 2
C4A C 0.4463(5) 0.6501(9) 0.6295(3) 0.138(3) Uani 0.620(10) 1 d D U P A 2
H4AA H 0.4680 0.6620 0.6214 0.206 Uiso 0.620(10) 1 calc R . P A 2
H4AB H 0.4303 0.6049 0.6180 0.206 Uiso 0.620(10) 1 calc R . P A 2
H4AC H 0.4285 0.6965 0.6266 0.206 Uiso 0.620(10) 1 calc R . P A 2
C3A C 0.4342(4) 0.6105(9) 0.6793(4) 0.132(3) Uani 0.620(10) 1 d D U P A 2
H3AA H 0.4187 0.6589 0.6792 0.197 Uiso 0.620(10) 1 calc R . P A 2
H3AB H 0.4159 0.5702 0.6661 0.197 Uiso 0.620(10) 1 calc R . P A 2
H3AC H 0.4464 0.5904 0.7008 0.197 Uiso 0.620(10) 1 calc R . P A 2
C8A C 0.5907(10) 0.3072(11) 0.7560(6) 0.138(6) Uani 0.318(9) 1 d D U P B 2
H8AA H 0.5632 0.2878 0.7441 0.207 Uiso 0.318(9) 1 calc R . P B 2
H8AB H 0.6103 0.2814 0.7484 0.207 Uiso 0.318(9) 1 calc R . P B 2
H8AC H 0.5975 0.2949 0.7783 0.207 Uiso 0.318(9) 1 calc R . P B 2
C10A C 0.6320(7) 0.4368(19) 0.7685(5) 0.130(6) Uani 0.318(9) 1 d D U P B 2
H10J H 0.6291 0.4938 0.7640 0.196 Uiso 0.318(9) 1 calc R . P B 2
H10K H 0.6400 0.4283 0.7911 0.196 Uiso 0.318(9) 1 calc R . P B 2
H10L H 0.6528 0.4148 0.7613 0.196 Uiso 0.318(9) 1 calc R . P B 2
C9A C 0.5612(8) 0.420(2) 0.7670(6) 0.142(6) Uani 0.318(9) 1 d D U P B 2
H9AA H 0.5353 0.3930 0.7559 0.213 Uiso 0.318(9) 1 calc R . P B 2
H9AB H 0.5715 0.4036 0.7891 0.213 Uiso 0.318(9) 1 calc R . P B 2
H9AC H 0.5571 0.4773 0.7655 0.213 Uiso 0.318(9) 1 calc R . P B 2
C63A C 0.7652(5) -0.0041(15) 0.6586(5) 0.147(4) Uani 0.423(10) 1 d D U P C 2
H63D H 0.7587 -0.0464 0.6428 0.220 Uiso 0.423(10) 1 calc R . P C 2
H63E H 0.7742 0.0433 0.6504 0.220 Uiso 0.423(10) 1 calc R . P C 2
H63F H 0.7870 -0.0219 0.6777 0.220 Uiso 0.423(10) 1 calc R . P C 2
C65A C 0.7426(7) 0.0820(12) 0.6908(5) 0.143(4) Uani 0.423(10) 1 d D U P C 2
H65D H 0.7546 0.1237 0.6819 0.214 Uiso 0.423(10) 1 calc R . P C 2
H65E H 0.7206 0.1044 0.6965 0.214 Uiso 0.423(10) 1 calc R . P C 2
H65F H 0.7635 0.0596 0.7094 0.214 Uiso 0.423(10) 1 calc R . P C 2
C64A C 0.7071(7) -0.0470(14) 0.6813(6) 0.146(4) Uani 0.423(10) 1 d D U P C 2
H64D H 0.6958 -0.0899 0.6662 0.220 Uiso 0.423(10) 1 calc R . P C 2
H64E H 0.7283 -0.0683 0.7001 0.220 Uiso 0.423(10) 1 calc R . P C 2
H64F H 0.6854 -0.0235 0.6872 0.220 Uiso 0.423(10) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.905(2) . ?
Cr1 F8 1.908(2) . ?
Cr1 O7 1.942(3) . ?
Cr1 O9 1.957(4) . ?
Cr1 O36 1.956(3) . ?
Cr1 O38 1.957(4) . ?
Cr2 F1 1.897(2) . ?
Cr2 F2 1.905(3) . ?
Cr2 O8 1.944(4) . ?
Cr2 O10 1.952(4) . ?
Cr2 O11 1.941(4) . ?
Cr2 O13 1.961(4) . ?
Cr3 F2 1.896(3) . ?
Cr3 F3 1.903(3) . ?
Cr3 O12 1.940(4) . ?
Cr3 O14 1.944(4) . ?
Cr3 O15 1.941(4) . ?
Cr3 O17 1.952(4) . ?
Cr4 F3 1.909(3) . ?
Cr4 F4 1.911(3) . ?
Cr4 O16 1.945(4) . ?
Cr4 O18 1.940(4) . ?
Cr4 O19 1.941(4) . ?
Cr4 O21 1.937(4) . ?
Cr5 F4 1.915(3) . ?
Cr5 F5 1.905(3) . ?
Cr5 O20 1.939(4) . ?
Cr5 O22 1.941(4) . ?
Cr5 O23 1.953(4) . ?
Cr5 O25 1.953(4) . ?
Cr6 F5 1.901(3) . ?
Cr6 F6 1.903(3) . ?
Cr6 O24 1.947(4) . ?
Cr6 O26 1.950(4) . ?
Cr6 O27 1.948(4) . ?
Cr6 O29 1.947(4) . ?
Cr7 F6 1.903(3) . ?
Cr7 F7 1.897(2) . ?
Cr7 O28 1.945(3) . ?
Cr7 O30 1.944(4) . ?
Cr7 O31 1.948(4) . ?
Cr7 O33 1.935(4) . ?
Cr8 F7 1.901(2) . ?
Cr8 F8 1.913(2) . ?
Cr8 O32 1.941(4) . ?
Cr8 O34 1.955(4) . ?
Cr8 O35 1.949(4) . ?
Cr8 O37 1.943(3) . ?
O7 C1 1.250(6) . ?
O8 C1 1.244(6) . ?
O9 C6 1.255(6) . ?
O10 C6 1.237(6) . ?
O11 C11 1.236(7) . ?
O12 C11 1.228(7) . ?
O13 C19 1.248(6) . ?
O14 C19 1.241(7) . ?
O15 C27 1.226(7) . ?
O16 C27 1.222(7) . ?
O17 C35 1.241(7) . ?
O18 C35 1.241(7) . ?
O19 C43 1.241(7) . ?
O20 C43 1.234(7) . ?
O21 C51 1.245(6) . ?
O22 C51 1.238(6) . ?
O23 C56 1.225(7) . ?
O24 C56 1.241(7) . ?
O25 C61 1.227(7) . ?
O26 C61 1.249(7) . ?
O27 C66 1.226(7) . ?
O28 C66 1.256(6) . ?
O29 C71 1.247(7) . ?
O30 C71 1.249(7) . ?
O31 C76 1.241(7) . ?
O32 C76 1.235(7) . ?
O33 C84 1.241(7) . ?
O34 C84 1.240(7) . ?
O35 C92 1.241(6) . ?
O36 C92 1.241(6) . ?
O37 C97 1.247(6) . ?
O38 C97 1.256(6) . ?
C1 C2 1.506(8) . ?
C2 C3 1.528(16) . ?
C2 C4 1.531(17) . ?
C2 C5 1.546(17) . ?
C2 C5A 1.531(13) . ?
C2 C4A 1.631(14) . ?
C2 C3A 1.458(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.523(8) . ?
C7 C8 1.508(13) . ?
C7 C9 1.517(14) . ?
C7 C10 1.482(13) . ?
C7 C8A 1.504(18) . ?
C7 C10A 1.476(18) . ?
C7 C9A 1.521(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.532(5) . ?
C12 C13 1.532(5) . ?
C12 C15 1.533(5) . ?
C12 C17 1.532(5) . ?
C12 C14 1.532(5) . ?
C12 C16 1.531(5) . ?
C12 C18 1.532(5) . ?
C19 C20 1.518(5) . ?
C20 C21 1.518(5) . ?
C20 C23 1.519(5) . ?
C20 C25 1.518(5) . ?
C20 C22 1.518(5) . ?
C20 C24 1.518(5) . ?
C20 C26 1.518(5) . ?
C27 C28 1.518(5) . ?
C28 C29 1.518(5) . ?
C28 C31 1.518(5) . ?
C28 C33 1.518(5) . ?
C28 C30 1.518(5) . ?
C28 C32 1.518(5) . ?
C28 C34 1.518(5) . ?
C35 C36 1.506(5) . ?
C36 C38 1.506(5) . ?
C36 C40 1.507(5) . ?
C36 C42 1.506(5) . ?
C36 C37 1.506(5) . ?
C36 C39 1.505(5) . ?
C36 C41 1.506(5) . ?
C43 C44 1.522(4) . ?
C44 C45 1.520(4) . ?
C44 C47 1.523(4) . ?
C44 C49 1.522(4) . ?
C44 C46 1.523(4) . ?
C44 C48 1.521(4) . ?
C44 C50 1.522(4) . ?
C51 C52 1.511(8) . ?
C52 C53 1.543(11) . ?
C52 C54 1.492(11) . ?
C52 C55 1.509(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.506(9) . ?
C57 C58 1.451(15) . ?
C57 C59 1.537(17) . ?
C57 C60 1.382(13) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.526(8) . ?
C62 C63 1.578(15) . ?
C62 C64 1.568(14) . ?
C62 C65 1.445(14) . ?
C62 C63A 1.585(17) . ?
C62 C65A 1.507(16) . ?
C62 C64A 1.519(17) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.508(8) . ?
C67 C68 1.508(12) . ?
C67 C69 1.498(11) . ?
C67 C70 1.513(12) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.534(8) . ?
C72 C73 1.486(13) . ?
C72 C74 1.492(12) . ?
C72 C75 1.470(12) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.531(5) . ?
C77 C78 1.531(5) . ?
C77 C80 1.532(5) . ?
C77 C82 1.530(5) . ?
C77 C79 1.530(5) . ?
C77 C81 1.531(5) . ?
C77 C83 1.531(5) . ?
C84 C85 1.516(5) . ?
C85 C86 1.516(6) . ?
C85 C88 1.515(5) . ?
C85 C90 1.516(5) . ?
C85 C87 1.517(6) . ?
C85 C89 1.517(5) . ?
C85 C91 1.516(5) . ?
C92 C93 1.522(7) . ?
C93 C94 1.499(9) . ?
C93 C95 1.512(9) . ?
C93 C96 1.528(9) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.514(7) . ?
C98 C99 1.539(9) . ?
C98 C100 1.512(9) . ?
C98 C101 1.536(10) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.449(19) . ?
S1 O4 1.43(2) . ?
O1 S1A 1.45(2) . ?
O2 S1A 1.428(19) . ?
O6 S4 1.439(19) . ?
O74 S4 1.450(19) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.71(10) . . ?
F1 Cr1 O7 92.68(13) . . ?
F1 Cr1 O9 90.37(13) . . ?
F1 Cr1 O36 177.36(14) . . ?
F1 Cr1 O38 85.69(12) . . ?
F8 Cr1 O7 176.07(14) . . ?
F8 Cr1 O9 89.75(13) . . ?
F8 Cr1 O36 90.36(12) . . ?
F8 Cr1 O38 89.94(13) . . ?
O7 Cr1 O9 92.22(16) . . ?
O7 Cr1 O36 86.34(15) . . ?
O7 Cr1 O38 88.32(16) . . ?
O9 Cr1 O38 176.04(15) . . ?
O36 Cr1 O9 87.22(16) . . ?
O36 Cr1 O38 96.73(15) . . ?
F1 Cr2 F2 89.39(11) . . ?
F1 Cr2 O8 91.43(14) . . ?
F1 Cr2 O10 90.69(13) . . ?
F1 Cr2 O11 178.05(15) . . ?
F1 Cr2 O13 90.57(14) . . ?
F2 Cr2 O8 178.54(16) . . ?
F2 Cr2 O10 89.36(14) . . ?
F2 Cr2 O11 92.15(15) . . ?
F2 Cr2 O13 91.43(14) . . ?
O8 Cr2 O10 91.84(18) . . ?
O8 Cr2 O13 87.35(18) . . ?
O10 Cr2 O13 178.52(16) . . ?
O11 Cr2 O8 87.05(17) . . ?
O11 Cr2 O10 88.13(17) . . ?
O11 Cr2 O13 90.59(18) . . ?
F2 Cr3 F3 90.27(11) . . ?
F2 Cr3 O12 90.91(15) . . ?
F2 Cr3 O14 91.94(14) . . ?
F2 Cr3 O15 176.92(16) . . ?
F2 Cr3 O17 89.85(15) . . ?
F3 Cr3 O12 178.35(15) . . ?
F3 Cr3 O14 90.84(15) . . ?
F3 Cr3 O15 92.80(15) . . ?
F3 Cr3 O17 90.44(14) . . ?
O12 Cr3 O14 90.3(2) . . ?
O12 Cr3 O17 88.41(19) . . ?
O14 Cr3 O17 177.80(18) . . ?
O15 Cr3 O12 86.03(18) . . ?
O15 Cr3 O14 87.70(19) . . ?
O15 Cr3 O17 90.4(2) . . ?
F3 Cr4 F4 91.67(11) . . ?
F3 Cr4 O16 92.18(15) . . ?
F3 Cr4 O18 90.42(15) . . ?
F3 Cr4 O19 176.35(15) . . ?
F3 Cr4 O21 87.61(14) . . ?
F4 Cr4 O16 175.91(16) . . ?
F4 Cr4 O18 89.78(15) . . ?
F4 Cr4 O19 91.14(15) . . ?
F4 Cr4 O21 90.04(14) . . ?
O18 Cr4 O16 91.58(19) . . ?
O18 Cr4 O19 87.26(19) . . ?
O19 Cr4 O16 85.08(19) . . ?
O21 Cr4 O16 88.73(18) . . ?
O21 Cr4 O18 178.02(18) . . ?
O21 Cr4 O19 94.72(18) . . ?
F4 Cr5 O20 92.05(15) . . ?
F4 Cr5 O22 90.27(14) . . ?
F4 Cr5 O23 177.68(16) . . ?
F4 Cr5 O25 90.42(14) . . ?
F5 Cr5 F4 89.81(11) . . ?
F5 Cr5 O20 177.46(15) . . ?
F5 Cr5 O22 87.49(14) . . ?
F5 Cr5 O23 92.17(15) . . ?
F5 Cr5 O25 91.42(14) . . ?
O20 Cr5 O22 94.23(17) . . ?
O20 Cr5 O23 86.01(18) . . ?
O20 Cr5 O25 86.84(17) . . ?
O22 Cr5 O23 88.61(17) . . ?
O22 Cr5 O25 178.70(17) . . ?
O23 Cr5 O25 90.73(18) . . ?
F5 Cr6 F6 89.83(11) . . ?
F5 Cr6 O24 92.86(15) . . ?
F5 Cr6 O26 91.27(14) . . ?
F5 Cr6 O27 178.97(17) . . ?
F5 Cr6 O29 89.93(14) . . ?
F6 Cr6 O24 177.30(15) . . ?
F6 Cr6 O26 90.52(15) . . ?
F6 Cr6 O27 90.39(15) . . ?
F6 Cr6 O29 92.20(14) . . ?
O24 Cr6 O26 89.31(19) . . ?
O24 Cr6 O29 87.91(18) . . ?
O27 Cr6 O24 86.91(18) . . ?
O27 Cr6 O26 87.72(18) . . ?
O27 Cr6 O29 91.07(18) . . ?
O29 Cr6 O26 177.02(17) . . ?
F6 Cr7 O28 92.18(14) . . ?
F6 Cr7 O30 91.15(14) . . ?
F6 Cr7 O31 178.05(15) . . ?
F6 Cr7 O33 89.58(15) . . ?
F7 Cr7 F6 89.71(11) . . ?
F7 Cr7 O28 177.50(15) . . ?
F7 Cr7 O30 90.78(13) . . ?
F7 Cr7 O31 91.64(14) . . ?
F7 Cr7 O33 90.94(13) . . ?
O28 Cr7 O31 86.52(17) . . ?
O30 Cr7 O28 90.82(17) . . ?
O30 Cr7 O31 87.42(18) . . ?
O33 Cr7 O28 87.44(17) . . ?
O33 Cr7 O30 178.13(16) . . ?
O33 Cr7 O31 91.81(19) . . ?
F7 Cr8 F8 89.68(11) . . ?
F7 Cr8 O32 93.45(14) . . ?
F7 Cr8 O34 90.09(14) . . ?
F7 Cr8 O35 177.53(15) . . ?
F7 Cr8 O37 85.76(13) . . ?
F8 Cr8 O32 176.26(14) . . ?
F8 Cr8 O34 90.65(14) . . ?
F8 Cr8 O35 90.32(13) . . ?
F8 Cr8 O37 90.28(12) . . ?
O32 Cr8 O34 91.40(17) . . ?
O32 Cr8 O35 86.64(16) . . ?
O32 Cr8 O37 87.91(16) . . ?
O35 Cr8 O34 87.44(16) . . ?
O37 Cr8 O34 175.75(15) . . ?
O37 Cr8 O35 96.71(15) . . ?
Cr2 F1 Cr1 125.12(13) . . ?
Cr3 F2 Cr2 124.73(13) . . ?
Cr3 F3 Cr4 124.43(13) . . ?
Cr4 F4 Cr5 124.12(13) . . ?
Cr6 F5 Cr5 124.04(13) . . ?
Cr7 F6 Cr6 124.18(13) . . ?
Cr7 F7 Cr8 124.31(12) . . ?
Cr1 F8 Cr8 124.83(13) . . ?
C1 O7 Cr1 134.8(4) . . ?
C1 O8 Cr2 134.3(3) . . ?
C6 O9 Cr1 132.5(3) . . ?
C6 O10 Cr2 135.6(4) . . ?
C11 O11 Cr2 134.4(4) . . ?
C11 O12 Cr3 134.3(4) . . ?
C19 O13 Cr2 132.8(4) . . ?
C19 O14 Cr3 136.3(4) . . ?
C27 O15 Cr3 134.8(4) . . ?
C27 O16 Cr4 134.9(4) . . ?
C35 O17 Cr3 134.5(4) . . ?
C35 O18 Cr4 135.0(4) . . ?
C43 O19 Cr4 134.6(4) . . ?
C43 O20 Cr5 133.9(4) . . ?
C51 O21 Cr4 134.2(3) . . ?
C51 O22 Cr5 133.6(3) . . ?
C56 O23 Cr5 133.1(4) . . ?
C56 O24 Cr6 135.9(4) . . ?
C61 O25 Cr5 135.5(4) . . ?
C61 O26 Cr6 132.2(4) . . ?
C66 O27 Cr6 131.3(4) . . ?
C66 O28 Cr7 134.3(4) . . ?
C71 O29 Cr6 135.3(4) . . ?
C71 O30 Cr7 129.9(3) . . ?
C76 O31 Cr7 132.1(4) . . ?
C76 O32 Cr8 134.2(4) . . ?
C84 O33 Cr7 135.0(3) . . ?
C84 O34 Cr8 130.9(4) . . ?
C92 O35 Cr8 134.3(3) . . ?
C92 O36 Cr1 134.2(3) . . ?
C97 O37 Cr8 131.4(3) . . ?
C97 O38 Cr1 131.1(3) . . ?
O7 C1 C2 116.6(6) . . ?
O8 C1 O7 125.1(5) . . ?
O8 C1 C2 118.4(5) . . ?
C1 C2 C3 106.9(11) . . ?
C1 C2 C4 114.1(10) . . ?
C1 C2 C5 105.2(9) . . ?
C1 C2 C5A 112.8(7) . . ?
C1 C2 C4A 100.2(7) . . ?
C3 C2 C5 107.3(14) . . ?
C4 C2 C3 109.9(16) . . ?
C4 C2 C5 113.0(14) . . ?
C5A C2 C4A 99.8(9) . . ?
C3A C2 C1 115.5(8) . . ?
C3A C2 C5A 116.3(9) . . ?
C3A C2 C4A 109.6(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 116.7(6) . . ?
O10 C6 O9 125.8(5) . . ?
O10 C6 C7 117.5(6) . . ?
C8 C7 C6 113.1(8) . . ?
C8 C7 C9 108.1(10) . . ?
C9 C7 C6 107.0(8) . . ?
C10 C7 C6 107.1(7) . . ?
C10 C7 C8 113.9(11) . . ?
C10 C7 C9 107.2(11) . . ?
C8A C7 C6 109.4(12) . . ?
C8A C7 C9A 97.6(18) . . ?
C10A C7 C6 116.1(11) . . ?
C10A C7 C8A 117.2(18) . . ?
C10A C7 C9A 110.0(19) . . ?
C9A C7 C6 104.1(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 117.0(5) . . ?
O12 C11 O11 126.0(5) . . ?
O12 C11 C12 116.9(5) . . ?
C11 C12 C15 111.1(6) . . ?
C11 C12 C17 105.2(7) . . ?
C13 C12 C11 109.6(6) . . ?
C13 C12 C15 110.2(3) . . ?
C13 C12 C17 110.4(3) . . ?
C17 C12 C15 110.2(3) . . ?
C14 C12 C11 102.9(9) . . ?
C14 C12 C18 110.4(4) . . ?
C16 C12 C11 112.3(9) . . ?
C16 C12 C14 110.5(4) . . ?
C16 C12 C18 110.4(4) . . ?
C18 C12 C11 110.2(8) . . ?
O13 C19 C20 117.2(5) . . ?
O14 C19 O13 124.7(5) . . ?
O14 C19 C20 118.1(5) . . ?
C19 C20 C23 108.4(6) . . ?
C19 C20 C25 109.7(7) . . ?
C19 C20 C22 109.4(10) . . ?
C19 C20 C26 102.6(9) . . ?
C21 C20 C19 110.4(7) . . ?
C21 C20 C23 109.9(6) . . ?
C21 C20 C25 108.6(10) . . ?
C25 C20 C23 109.9(6) . . ?
C22 C20 C26 112.3(15) . . ?
C24 C20 C19 112.4(9) . . ?
C24 C20 C22 110.0(6) . . ?
C24 C20 C26 110.0(6) . . ?
O15 C27 C28 118.0(6) . . ?
O16 C27 O15 125.9(5) . . ?
O16 C27 C28 116.1(6) . . ?
C29 C28 C27 111.6(6) . . ?
C31 C28 C27 108.2(6) . . ?
C31 C28 C29 110.0(3) . . ?
C31 C28 C33 110.2(3) . . ?
C33 C28 C27 106.7(6) . . ?
C33 C28 C29 110.1(3) . . ?
C30 C28 C27 106.3(11) . . ?
C30 C28 C34 110.1(4) . . ?
C32 C28 C27 112.2(10) . . ?
C32 C28 C30 110.1(4) . . ?
C32 C28 C34 110.0(4) . . ?
C34 C28 C27 108.0(10) . . ?
O17 C35 C36 117.1(6) . . ?
O18 C35 O17 125.4(5) . . ?
O18 C35 C36 117.4(6) . . ?
C35 C36 C38 109.2(7) . . ?
C35 C36 C40 105.2(8) . . ?
C35 C36 C37 104.5(7) . . ?
C38 C36 C40 108.0(4) . . ?
C42 C36 C35 117.4(8) . . ?
C42 C36 C38 108.4(4) . . ?
C42 C36 C40 108.2(4) . . ?
C39 C36 C35 116.7(8) . . ?
C39 C36 C37 108.5(4) . . ?
C39 C36 C41 108.5(4) . . ?
C41 C36 C35 110.1(8) . . ?
C41 C36 C37 108.2(4) . . ?
O19 C43 C44 116.1(6) . . ?
O20 C43 O19 125.4(4) . . ?
O20 C43 C44 118.5(6) . . ?
C43 C44 C47 109.0(6) . . ?
C43 C44 C46 107.0(7) . . ?
C45 C44 C43 113.2(6) . . ?
C45 C44 C47 109.8(3) . . ?
C45 C44 C49 110.0(3) . . ?
C49 C44 C43 105.4(6) . . ?
C49 C44 C47 109.3(3) . . ?
C48 C44 C43 115.7(7) . . ?
C48 C44 C46 109.7(3) . . ?
C48 C44 C50 110.0(3) . . ?
C50 C44 C43 104.9(7) . . ?
C50 C44 C46 109.4(3) . . ?
O21 C51 C52 117.3(6) . . ?
O22 C51 O21 124.7(5) . . ?
O22 C51 C52 117.8(6) . . ?
C51 C52 C53 109.8(7) . . ?
C54 C52 C51 105.5(6) . . ?
C54 C52 C53 111.0(9) . . ?
C54 C52 C55 109.8(8) . . ?
C55 C52 C51 112.2(7) . . ?
C55 C52 C53 108.6(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.1(5) . . ?
O23 C56 C57 115.9(7) . . ?
O24 C56 C57 118.9(7) . . ?
C56 C57 C59 105.3(10) . . ?
C58 C57 C56 107.6(9) . . ?
C58 C57 C59 96.4(10) . . ?
C60 C57 C56 116.0(8) . . ?
C60 C57 C58 121.6(12) . . ?
C60 C57 C59 107.0(11) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 126.1(5) . . ?
O25 C61 C62 117.9(6) . . ?
O26 C61 C62 116.0(6) . . ?
C61 C62 C63 105.1(8) . . ?
C61 C62 C64 106.0(8) . . ?
C61 C62 C63A 106.2(9) . . ?
C64 C62 C63 102.7(10) . . ?
C65 C62 C61 117.2(10) . . ?
C65 C62 C63 114.3(11) . . ?
C65 C62 C64 110.3(12) . . ?
C65A C62 C61 106.5(10) . . ?
C65A C62 C63A 100.2(14) . . ?
C65A C62 C64A 107.5(16) . . ?
C64A C62 C61 115.6(11) . . ?
C64A C62 C63A 119.2(13) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 126.0(5) . . ?
O27 C66 C67 117.5(6) . . ?
O28 C66 C67 116.5(6) . . ?
C66 C67 C70 108.5(7) . . ?
C68 C67 C66 107.0(7) . . ?
C68 C67 C69 110.8(8) . . ?
C68 C67 C70 104.5(8) . . ?
C69 C67 C66 113.4(6) . . ?
C69 C67 C70 112.1(8) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 C72 117.0(6) . . ?
O30 C71 O29 126.2(5) . . ?
O30 C71 C72 116.7(6) . . ?
C73 C72 C71 105.9(7) . . ?
C73 C72 C74 109.3(8) . . ?
C74 C72 C71 113.2(7) . . ?
C75 C72 C71 110.8(7) . . ?
C75 C72 C73 105.6(9) . . ?
C75 C72 C74 111.7(9) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 117.0(6) . . ?
O32 C76 O31 126.3(5) . . ?
O32 C76 C77 116.8(6) . . ?
C76 C77 C78 110.3(7) . . ?
C76 C77 C80 103.6(7) . . ?
C76 C77 C81 111.0(9) . . ?
C76 C77 C83 99.9(8) . . ?
C78 C77 C80 110.3(4) . . ?
C82 C77 C76 111.3(7) . . ?
C82 C77 C78 110.6(4) . . ?
C82 C77 C80 110.5(4) . . ?
C79 C77 C76 114.1(8) . . ?
C79 C77 C81 110.5(4) . . ?
C79 C77 C83 110.4(4) . . ?
C81 C77 C83 110.4(4) . . ?
O33 C84 O34 126.6(5) . . ?
O33 C84 C85 116.7(6) . . ?
O34 C84 C85 116.6(6) . . ?
C84 C85 C86 108.0(8) . . ?
C84 C85 C90 105.2(8) . . ?
C84 C85 C87 103.4(9) . . ?
C84 C85 C89 107.6(9) . . ?
C84 C85 C91 119.0(10) . . ?
C88 C85 C84 116.5(8) . . ?
C88 C85 C86 109.0(4) . . ?
C88 C85 C90 109.1(4) . . ?
C90 C85 C86 108.8(4) . . ?
C87 C85 C89 108.7(4) . . ?
C91 C85 C87 108.9(4) . . ?
C91 C85 C89 108.8(4) . . ?
O35 C92 O36 124.4(4) . . ?
O35 C92 C93 117.6(5) . . ?
O36 C92 C93 117.9(5) . . ?
C92 C93 C96 110.5(5) . . ?
C94 C93 C92 105.6(5) . . ?
C94 C93 C95 111.0(7) . . ?
C94 C93 C96 110.0(6) . . ?
C95 C93 C92 110.6(5) . . ?
C95 C93 C96 109.1(6) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 123.4(4) . . ?
O37 C97 C98 118.6(5) . . ?
O38 C97 C98 117.9(5) . . ?
C97 C98 C99 103.3(5) . . ?
C97 C98 C101 110.7(5) . . ?
C100 C98 C97 112.0(6) . . ?
C100 C98 C99 111.2(6) . . ?
C100 C98 C101 110.5(7) . . ?
C101 C98 C99 109.0(6) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 111.8(18) . . ?
O6 S4 O74 111.4(18) . . ?
O2 S1A O1 112.3(18) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.444
_oxdiff_exptl_absorpt_empirical_full_min 0.699
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test
_database_code_depnum_ccdc_archive 'CCDC 1920763'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.88(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.76 S0.88'
_chemical_formula_weight         2242.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8857(11)
_cell_length_b                   16.5618(4)
_cell_length_c                   44.4679(17)
_cell_angle_alpha                90
_cell_angle_beta                 111.459(4)
_cell_angle_gamma                90
_cell_volume                     23911.2(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11712
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.0340
_cell_measurement_theta_min      3.5780
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      1.246
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             9378
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            60498
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.273
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14796
_reflns_number_total             24400
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1486
_refine_ls_number_reflns         24400
_refine_ls_number_restraints     845
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+47.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 O74-O6
 2.4 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,
 H78C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,
 H39B,H39C), C41(H41A,H41B,H41C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C),
 C50(H50A,H50B,H50C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,
 H83C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,
 H5AB,H5AC), C4A(H4AA,H4AB,H4AC), C3A(H3AA,H3AB,H3AC)
6.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C94(H94A,H94B,
 H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C99(H99A,H99B,H99C),
 C100(H10D,H10E,H10F), C101(H10G,H10H,H10I), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57503(2) 0.51739(4) 0.66380(2) 0.02601(16) Uani 1 1 d . . . . .
Cr2 Cr 0.49838(2) 0.38681(4) 0.65917(2) 0.03316(18) Uani 1 1 d . . . . .
Cr3 Cr 0.48133(2) 0.19070(4) 0.63748(2) 0.03477(19) Uani 1 1 d . . . . .
Cr4 Cr 0.53111(2) 0.05153(4) 0.60953(2) 0.03285(18) Uani 1 1 d . . . . .
Cr5 Cr 0.61266(2) 0.04828(4) 0.58496(2) 0.02881(17) Uani 1 1 d . . . . .
Cr6 Cr 0.68868(2) 0.18020(4) 0.59054(2) 0.03029(17) Uani 1 1 d . . . . .
Cr7 Cr 0.69814(2) 0.38058(4) 0.60379(2) 0.02835(17) Uani 1 1 d . . . . .
Cr8 Cr 0.65964(2) 0.51264(4) 0.64282(2) 0.02724(17) Uani 1 1 d . . . . .
F1 F 0.54024(7) 0.42712(13) 0.64515(6) 0.0291(5) Uani 1 1 d . . . . .
F2 F 0.51681(7) 0.27987(13) 0.65576(6) 0.0312(6) Uani 1 1 d . . . . .
F3 F 0.51521(7) 0.16068(13) 0.61381(6) 0.0296(5) Uani 1 1 d . . . . .
F4 F 0.58533(7) 0.08514(14) 0.61304(6) 0.0305(5) Uani 1 1 d . . . . .
F5 F 0.63271(7) 0.15535(13) 0.58410(5) 0.0279(5) Uani 1 1 d . . . . .
F6 F 0.68501(7) 0.27438(13) 0.61404(6) 0.0305(6) Uani 1 1 d . . . . .
F7 F 0.65404(6) 0.42154(13) 0.61501(5) 0.0275(5) Uani 1 1 d . . . . .
F8 F 0.62105(7) 0.46323(13) 0.65887(5) 0.0277(5) Uani 1 1 d . . . . .
O7 O 0.52989(9) 0.57972(17) 0.66789(8) 0.0391(8) Uani 1 1 d . . . . .
O8 O 0.47817(10) 0.49511(19) 0.66210(10) 0.0537(10) Uani 1 1 d . . . . .
O9 O 0.58924(9) 0.47006(18) 0.70666(7) 0.0362(7) Uani 1 1 d . . . . .
O10 O 0.53631(10) 0.39072(19) 0.70437(7) 0.0397(8) Uani 1 1 d . . . . .
O11 O 0.45596(10) 0.3473(2) 0.67446(9) 0.0535(10) Uani 1 1 d . . . . .
O12 O 0.44652(11) 0.2184(2) 0.66195(10) 0.0597(11) Uani 1 1 d . . . . .
O13 O 0.45898(10) 0.38446(19) 0.61445(9) 0.0504(9) Uani 1 1 d . . . . .
O14 O 0.44639(10) 0.2559(2) 0.60104(9) 0.0520(10) Uani 1 1 d . . . . .
O15 O 0.44291(11) 0.1025(2) 0.61970(11) 0.0633(12) Uani 1 1 d . . . . .
O16 O 0.47726(11) 0.00924(19) 0.60483(10) 0.0558(10) Uani 1 1 d . . . . .
O17 O 0.51384(12) 0.1233(2) 0.67366(8) 0.0506(9) Uani 1 1 d . . . . .
O18 O 0.55032(11) 0.0377(2) 0.65627(8) 0.0498(9) Uani 1 1 d . . . . .
O19 O 0.54563(12) -0.06089(19) 0.60693(9) 0.0535(10) Uani 1 1 d . . . . .
O20 O 0.59453(10) -0.06288(17) 0.58605(8) 0.0410(8) Uani 1 1 d . . . . .
O21 O 0.51098(9) 0.06973(19) 0.56302(8) 0.0414(8) Uani 1 1 d . . . . .
O22 O 0.56450(9) 0.07802(18) 0.54726(7) 0.0364(7) Uani 1 1 d . . . . .
O23 O 0.63909(10) 0.00857(18) 0.55588(8) 0.0408(8) Uani 1 1 d . . . . .
O24 O 0.69513(10) 0.08492(19) 0.56679(8) 0.0421(8) Uani 1 1 d . . . . .
O25 O 0.66169(10) 0.02062(18) 0.62275(8) 0.0386(8) Uani 1 1 d . . . . .
O26 O 0.70866(9) 0.11830(19) 0.63065(8) 0.0412(8) Uani 1 1 d . . . . .
O27 O 0.74586(9) 0.20619(19) 0.59743(8) 0.0426(8) Uani 1 1 d . . . . .
O28 O 0.74450(9) 0.34086(18) 0.59334(8) 0.0382(8) Uani 1 1 d . . . . .
O29 O 0.66941(9) 0.23836(18) 0.54908(7) 0.0364(7) Uani 1 1 d . . . . .
O30 O 0.66086(10) 0.36835(18) 0.55898(7) 0.0377(8) Uani 1 1 d . . . . .
O31 O 0.71146(10) 0.48786(18) 0.59223(8) 0.0398(8) Uani 1 1 d . . . . .
O32 O 0.69708(9) 0.56975(18) 0.62652(8) 0.0415(8) Uani 1 1 d . . . . .
O33 O 0.73662(9) 0.39199(18) 0.64850(7) 0.0363(8) Uani 1 1 d . . . . .
O34 O 0.70529(9) 0.4596(2) 0.67652(7) 0.0418(8) Uani 1 1 d . . . . .
O35 O 0.66688(9) 0.60346(18) 0.67236(8) 0.0369(8) Uani 1 1 d . . . . .
O36 O 0.61050(9) 0.60851(17) 0.68477(7) 0.0349(7) Uani 1 1 d . . . . .
O37 O 0.61439(9) 0.55891(17) 0.60665(7) 0.0316(7) Uani 1 1 d . . . . .
O38 O 0.55812(9) 0.55716(17) 0.61932(7) 0.0322(7) Uani 1 1 d . . . . .
C1 C 0.49365(14) 0.5644(3) 0.66532(11) 0.0355(11) Uani 1 1 d . . . . .
C2 C 0.46592(17) 0.6367(3) 0.66420(16) 0.0589(13) Uani 1 1 d D U . . .
C3 C 0.4264(8) 0.5980(18) 0.6676(8) 0.063(3) Uani 0.350(11) 1 d D U P A 1
H3A H 0.4346 0.5637 0.6869 0.094 Uiso 0.350(11) 1 calc R . P A 1
H3B H 0.4082 0.6410 0.6697 0.094 Uiso 0.350(11) 1 calc R . P A 1
H3C H 0.4118 0.5654 0.6485 0.094 Uiso 0.350(11) 1 calc R . P A 1
C4 C 0.4557(7) 0.6891(11) 0.6357(5) 0.069(2) Uani 0.350(11) 1 d D U P A 1
H4A H 0.4379 0.7332 0.6374 0.103 Uiso 0.350(11) 1 calc R . P A 1
H4B H 0.4811 0.7114 0.6344 0.103 Uiso 0.350(11) 1 calc R . P A 1
H4C H 0.4413 0.6575 0.6162 0.103 Uiso 0.350(11) 1 calc R . P A 1
C5 C 0.4893(5) 0.6803(11) 0.6976(4) 0.069(3) Uani 0.350(11) 1 d D U P A 1
H5A H 0.4949 0.6412 0.7152 0.104 Uiso 0.350(11) 1 calc R . P A 1
H5B H 0.5153 0.7026 0.6977 0.104 Uiso 0.350(11) 1 calc R . P A 1
H5C H 0.4720 0.7240 0.7005 0.104 Uiso 0.350(11) 1 calc R . P A 1
C6 C 0.57117(14) 0.4218(3) 0.71907(11) 0.0338(10) Uani 1 1 d . . . . .
C7 C 0.59253(19) 0.4006(4) 0.75447(13) 0.0635(15) Uani 1 1 d . U . . .
C8 C 0.5675(2) 0.3455(5) 0.76664(17) 0.105(2) Uani 1 1 d . U . . .
H8A H 0.5403 0.3694 0.7622 0.157 Uiso 1 1 calc GR . . . .
H8B H 0.5814 0.3378 0.7900 0.157 Uiso 1 1 calc GR . . . .
H8C H 0.5643 0.2932 0.7557 0.157 Uiso 1 1 calc GR . . . .
C9 C 0.6021(3) 0.4778(5) 0.77385(17) 0.116(3) Uani 1 1 d . U . . .
H9A H 0.6182 0.5136 0.7655 0.174 Uiso 1 1 calc GR . . . .
H9B H 0.6178 0.4654 0.7966 0.174 Uiso 1 1 calc GR . . . .
H9C H 0.5763 0.5047 0.7720 0.174 Uiso 1 1 calc GR . . . .
C10 C 0.6339(2) 0.3636(6) 0.75818(19) 0.116(3) Uani 1 1 d . U . . .
H10A H 0.6295 0.3107 0.7476 0.174 Uiso 1 1 calc GR . . . .
H10B H 0.6505 0.3571 0.7812 0.174 Uiso 1 1 calc GR . . . .
H10C H 0.6483 0.3990 0.7482 0.174 Uiso 1 1 calc GR . . . .
C11 C 0.43983(13) 0.2808(3) 0.67461(11) 0.0380(11) Uani 1 1 d D . . . .
C12 C 0.41071(14) 0.2751(3) 0.69292(12) 0.0639(16) Uani 1 1 d D U . . .
C19 C 0.43981(13) 0.3302(3) 0.59591(11) 0.0395(12) Uani 1 1 d D . . . .
C20 C 0.40481(14) 0.3536(3) 0.56496(11) 0.0646(16) Uani 1 1 d D U . . .
C27 C 0.44614(14) 0.0350(3) 0.60921(11) 0.0393(12) Uani 1 1 d D . . . .
C28 C 0.41017(13) -0.0234(3) 0.60264(11) 0.0632(16) Uani 1 1 d D U . . .
C35 C 0.53991(15) 0.0676(3) 0.67784(11) 0.0417(12) Uani 1 1 d D . . . .
C36 C 0.55907(15) 0.0353(3) 0.71215(11) 0.0810(16) Uani 1 1 d D U . . .
C43 C 0.57238(15) -0.0958(2) 0.59902(12) 0.0386(11) Uani 1 1 d D . . . .
C44 C 0.57866(13) -0.1857(2) 0.60636(10) 0.0582(13) Uani 1 1 d D U . . .
C51 C 0.52760(15) 0.0910(3) 0.54354(11) 0.0333(10) Uani 1 1 d . . . . .
C52 C 0.50152(17) 0.1392(3) 0.51430(13) 0.0545(15) Uani 1 1 d . . . . .
C53 C 0.5155(2) 0.1233(4) 0.48616(14) 0.084(2) Uani 1 1 d . . . . .
H53A H 0.5457 0.1232 0.4940 0.126 Uiso 1 1 calc GR . . . .
H53B H 0.5049 0.1659 0.4699 0.126 Uiso 1 1 calc DGR . . . .
H53C H 0.5050 0.0708 0.4765 0.126 Uiso 1 1 calc GR . . . .
C54 C 0.5098(2) 0.2267(3) 0.52569(17) 0.098(3) Uani 1 1 d . . . . .
H54A H 0.5005 0.2356 0.5437 0.147 Uiso 1 1 calc GR . . . .
H54B H 0.4950 0.2630 0.5078 0.147 Uiso 1 1 calc GR . . . .
H54C H 0.5395 0.2377 0.5329 0.147 Uiso 1 1 calc GR . . . .
C55 C 0.45619(19) 0.1199(5) 0.50503(17) 0.098(3) Uani 1 1 d . . . . .
H55A H 0.4517 0.0621 0.5005 0.148 Uiso 1 1 calc GR . . . .
H55B H 0.4401 0.1509 0.4857 0.148 Uiso 1 1 calc GR . . . .
H55C H 0.4474 0.1344 0.5229 0.148 Uiso 1 1 calc GR . . . .
C56 C 0.67280(15) 0.0257(3) 0.55361(12) 0.0379(11) Uani 1 1 d . . . . .
C57 C 0.68857(19) -0.0290(4) 0.53319(16) 0.0666(15) Uani 1 1 d . U . . .
C58 C 0.7303(2) -0.0600(5) 0.5543(2) 0.120(3) Uani 1 1 d . U . . .
H58A H 0.7482 -0.0144 0.5645 0.180 Uiso 1 1 calc GR . . . .
H58B H 0.7424 -0.0905 0.5411 0.180 Uiso 1 1 calc GR . . . .
H58C H 0.7274 -0.0953 0.5710 0.180 Uiso 1 1 calc GR . . . .
C59 C 0.6970(2) 0.0233(5) 0.50782(18) 0.102(2) Uani 1 1 d . U . . .
H59A H 0.7042 -0.0116 0.4929 0.153 Uiso 1 1 calc GR . . . .
H59B H 0.7199 0.0601 0.5186 0.153 Uiso 1 1 calc GR . . . .
H59C H 0.6724 0.0546 0.4958 0.153 Uiso 1 1 calc GR . . . .
C60 C 0.6591(2) -0.0938(5) 0.5170(2) 0.111(3) Uani 1 1 d . U . . .
H60A H 0.6554 -0.1295 0.5332 0.166 Uiso 1 1 calc GR . . . .
H60B H 0.6699 -0.1249 0.5030 0.166 Uiso 1 1 calc GR . . . .
H60C H 0.6326 -0.0698 0.5038 0.166 Uiso 1 1 calc GR . . . .
C61 C 0.69553(15) 0.0537(3) 0.63821(11) 0.0361(11) Uani 1 1 d . . . . .
C62 C 0.72406(17) 0.0099(3) 0.66856(12) 0.0532(14) Uani 1 1 d . . . . .
C63 C 0.7389(3) -0.0659(5) 0.65617(19) 0.136(4) Uani 1 1 d . . . . .
H63A H 0.7152 -0.0941 0.6406 0.204 Uiso 1 1 calc GR . . . .
H63B H 0.7531 -0.1018 0.6744 0.204 Uiso 1 1 calc GR . . . .
H63C H 0.7580 -0.0502 0.6456 0.204 Uiso 1 1 calc GR . . . .
C64 C 0.6987(2) -0.0173(4) 0.68831(15) 0.085(2) Uani 1 1 d . . . . .
H64A H 0.6877 0.0301 0.6956 0.127 Uiso 1 1 calc GR . . . .
H64B H 0.7163 -0.0481 0.7071 0.127 Uiso 1 1 calc GR . . . .
H64C H 0.6759 -0.0515 0.6749 0.127 Uiso 1 1 calc GR . . . .
C65 C 0.7580(2) 0.0623(5) 0.68834(17) 0.119(3) Uani 1 1 d . . . . .
H65A H 0.7748 0.0778 0.6758 0.178 Uiso 1 1 calc GR . . . .
H65B H 0.7751 0.0330 0.7078 0.178 Uiso 1 1 calc GR . . . .
H65C H 0.7466 0.1108 0.6946 0.178 Uiso 1 1 calc GR . . . .
C66 C 0.76178(14) 0.2728(3) 0.59559(11) 0.0373(11) Uani 1 1 d . . . . .
C67 C 0.80559(16) 0.2703(3) 0.59608(16) 0.0562(16) Uani 1 1 d . . . . .
C68 C 0.83230(17) 0.2321(4) 0.62787(18) 0.084(2) Uani 1 1 d . . . . .
H68A H 0.8340 0.2684 0.6457 0.127 Uiso 1 1 calc GR . . . .
H68B H 0.8600 0.2226 0.6278 0.127 Uiso 1 1 calc GR . . . .
H68C H 0.8201 0.1806 0.6306 0.127 Uiso 1 1 calc GR . . . .
C69 C 0.82097(19) 0.3547(4) 0.5928(2) 0.088(2) Uani 1 1 d . . . . .
H69A H 0.8031 0.3786 0.5723 0.132 Uiso 1 1 calc GR . . . .
H69B H 0.8492 0.3514 0.5932 0.132 Uiso 1 1 calc GR . . . .
H69C H 0.8205 0.3885 0.6107 0.132 Uiso 1 1 calc GR . . . .
C70 C 0.8055(2) 0.2167(4) 0.5681(2) 0.099(3) Uani 1 1 d . . . . .
H70A H 0.7870 0.2400 0.5476 0.149 Uiso 1 1 calc GR . . . .
H70B H 0.7958 0.1626 0.5707 0.149 Uiso 1 1 calc GR . . . .
H70C H 0.8334 0.2133 0.5679 0.149 Uiso 1 1 calc GR . . . .
C71 C 0.65690(13) 0.3090(3) 0.54023(11) 0.0326(10) Uani 1 1 d . . . . .
C72 C 0.63699(17) 0.3253(3) 0.50423(12) 0.0489(13) Uani 1 1 d . . . . .
C73 C 0.6685(3) 0.3747(5) 0.49545(16) 0.105(3) Uani 1 1 d . . . . .
H73A H 0.6741 0.4255 0.5076 0.157 Uiso 1 1 calc GR . . . .
H73B H 0.6575 0.3865 0.4722 0.157 Uiso 1 1 calc GR . . . .
H73C H 0.6941 0.3438 0.5008 0.157 Uiso 1 1 calc GR . . . .
C74 C 0.6275(2) 0.2477(4) 0.48470(14) 0.087(2) Uani 1 1 d . . . . .
H74A H 0.6529 0.2164 0.4894 0.131 Uiso 1 1 calc GR . . . .
H74B H 0.6159 0.2606 0.4616 0.131 Uiso 1 1 calc GR . . . .
H74C H 0.6075 0.2158 0.4905 0.131 Uiso 1 1 calc GR . . . .
C75 C 0.5983(2) 0.3749(6) 0.49733(17) 0.133(4) Uani 1 1 d . . . . .
H75A H 0.5798 0.3471 0.5060 0.200 Uiso 1 1 calc GR . . . .
H75B H 0.5845 0.3817 0.4739 0.200 Uiso 1 1 calc GR . . . .
H75C H 0.6056 0.4279 0.5076 0.200 Uiso 1 1 calc GR . . . .
C76 C 0.71128(14) 0.5550(3) 0.60492(12) 0.0389(11) Uani 1 1 d D . . . .
C77 C 0.72837(16) 0.6267(3) 0.59210(14) 0.0752(18) Uani 1 1 d D U . . .
C84 C 0.73360(14) 0.4162(3) 0.67420(12) 0.0458(13) Uani 1 1 d D . . . .
C85 C 0.76840(18) 0.3937(4) 0.70581(13) 0.125(3) Uani 1 1 d D U . . .
C92 C 0.64691(13) 0.6278(2) 0.68931(10) 0.0289(10) Uani 1 1 d . . . . .
C93 C 0.66931(14) 0.6834(3) 0.71736(11) 0.0350(11) Uani 1 1 d . . . . .
C94 C 0.6924(2) 0.6265(4) 0.74499(13) 0.078(2) Uani 1 1 d . . . . .
H94A H 0.7065 0.6579 0.7646 0.117 Uiso 1 1 calc GR . . . .
H94B H 0.7126 0.5954 0.7393 0.117 Uiso 1 1 calc GR . . . .
H94C H 0.6728 0.5894 0.7489 0.117 Uiso 1 1 calc GR . . . .
C95 C 0.63904(18) 0.7360(4) 0.72630(15) 0.0705(19) Uani 1 1 d . . . . .
H95A H 0.6220 0.7669 0.7073 0.106 Uiso 1 1 calc GR . . . .
H95B H 0.6544 0.7732 0.7437 0.106 Uiso 1 1 calc GR . . . .
H95C H 0.6214 0.7015 0.7336 0.106 Uiso 1 1 calc GR . . . .
C96 C 0.70041(16) 0.7368(3) 0.70954(13) 0.0560(15) Uani 1 1 d . . . . .
H96A H 0.7216 0.7028 0.7064 0.084 Uiso 1 1 calc GR . . . .
H96B H 0.7134 0.7742 0.7275 0.084 Uiso 1 1 calc GR . . . .
H96C H 0.6861 0.7676 0.6898 0.084 Uiso 1 1 calc GR . . . .
C97 C 0.57590(14) 0.5535(2) 0.59922(11) 0.0301(10) Uani 1 1 d . . . . .
C98 C 0.54956(16) 0.5375(3) 0.56396(12) 0.0452(13) Uani 1 1 d . . . . .
C99 C 0.54546(19) 0.4449(3) 0.56219(13) 0.0610(16) Uani 1 1 d . . . . .
H99A H 0.5727 0.4206 0.5671 0.092 Uiso 1 1 calc GR . . . .
H99B H 0.5273 0.4289 0.5404 0.092 Uiso 1 1 calc GR . . . .
H99C H 0.5337 0.4262 0.5779 0.092 Uiso 1 1 calc GR . . . .
C100 C 0.50694(19) 0.5756(4) 0.55494(15) 0.082(2) Uani 1 1 d . . . . .
H10D H 0.4941 0.5570 0.5700 0.123 Uiso 1 1 calc GR . . . .
H10E H 0.4897 0.5598 0.5329 0.123 Uiso 1 1 calc GR . . . .
H10F H 0.5096 0.6346 0.5562 0.123 Uiso 1 1 calc GR . . . .
C101 C 0.5705(2) 0.5659(4) 0.54098(13) 0.080(2) Uani 1 1 d . . . . .
H10G H 0.5748 0.6244 0.5431 0.120 Uiso 1 1 calc GR . . . .
H10H H 0.5529 0.5528 0.5187 0.120 Uiso 1 1 calc GR . . . .
H10I H 0.5971 0.5385 0.5464 0.120 Uiso 1 1 calc GR . . . .
C13 C 0.3792(2) 0.2085(5) 0.6794(2) 0.104(4) Uani 0.764(8) 1 d D U P B 1
H13A H 0.3609 0.2063 0.6917 0.157 Uiso 0.764(8) 1 calc R . P B 1
H13B H 0.3630 0.2196 0.6567 0.157 Uiso 0.764(8) 1 calc R . P B 1
H13C H 0.3934 0.1566 0.6813 0.157 Uiso 0.764(8) 1 calc R . P B 1
C15 C 0.3889(2) 0.3548(4) 0.6925(2) 0.096(4) Uani 0.764(8) 1 d D U P B 1
H15A H 0.4094 0.3976 0.7012 0.143 Uiso 0.764(8) 1 calc R . P B 1
H15B H 0.3714 0.3682 0.6702 0.143 Uiso 0.764(8) 1 calc R . P B 1
H15C H 0.3720 0.3502 0.7058 0.143 Uiso 0.764(8) 1 calc R . P B 1
C17 C 0.4383(2) 0.2550(6) 0.72743(17) 0.120(4) Uani 0.764(8) 1 d D U P B 1
H17A H 0.4586 0.2981 0.7360 0.180 Uiso 0.764(8) 1 calc R . P B 1
H17B H 0.4214 0.2499 0.7408 0.180 Uiso 0.764(8) 1 calc R . P B 1
H17C H 0.4526 0.2039 0.7277 0.180 Uiso 0.764(8) 1 calc R . P B 1
C21 C 0.3798(4) 0.2808(5) 0.5479(3) 0.131(5) Uani 0.709(8) 1 d D U P C 1
H21A H 0.3979 0.2423 0.5427 0.197 Uiso 0.709(8) 1 calc R . P C 1
H21B H 0.3676 0.2547 0.5620 0.197 Uiso 0.709(8) 1 calc R . P C 1
H21C H 0.3579 0.2983 0.5279 0.197 Uiso 0.709(8) 1 calc R . P C 1
C23 C 0.4232(3) 0.3934(7) 0.5426(2) 0.111(4) Uani 0.709(8) 1 d D U P C 1
H23A H 0.4406 0.3545 0.5369 0.167 Uiso 0.709(8) 1 calc R . P C 1
H23B H 0.4009 0.4114 0.5229 0.167 Uiso 0.709(8) 1 calc R . P C 1
H23C H 0.4398 0.4400 0.5534 0.167 Uiso 0.709(8) 1 calc R . P C 1
C25 C 0.3779(3) 0.4147(8) 0.5734(3) 0.130(5) Uani 0.709(8) 1 d D U P C 1
H25A H 0.3659 0.3897 0.5879 0.195 Uiso 0.709(8) 1 calc R . P C 1
H25B H 0.3947 0.4612 0.5842 0.195 Uiso 0.709(8) 1 calc R . P C 1
H25C H 0.3558 0.4326 0.5536 0.195 Uiso 0.709(8) 1 calc R . P C 1
C29 C 0.4118(2) -0.0901(5) 0.5796(2) 0.110(4) Uani 0.866(9) 1 d D U P D 1
H29A H 0.4380 -0.1194 0.5889 0.164 Uiso 0.866(9) 1 calc R . P D 1
H29B H 0.3889 -0.1276 0.5761 0.164 Uiso 0.866(9) 1 calc R . P D 1
H29C H 0.4098 -0.0663 0.5589 0.164 Uiso 0.866(9) 1 calc R . P D 1
C31 C 0.36981(19) 0.0232(5) 0.5887(2) 0.102(3) Uani 0.866(9) 1 d D U P D 1
H31A H 0.3669 0.0452 0.5675 0.153 Uiso 0.866(9) 1 calc R . P D 1
H31B H 0.3467 -0.0131 0.5863 0.153 Uiso 0.866(9) 1 calc R . P D 1
H31C H 0.3698 0.0676 0.6033 0.153 Uiso 0.866(9) 1 calc R . P D 1
C33 C 0.4155(3) -0.0583(5) 0.63564(17) 0.128(4) Uani 0.866(9) 1 d D U P D 1
H33A H 0.4415 -0.0880 0.6442 0.192 Uiso 0.866(9) 1 calc R . P D 1
H33B H 0.4157 -0.0143 0.6505 0.192 Uiso 0.866(9) 1 calc R . P D 1
H33C H 0.3926 -0.0950 0.6335 0.192 Uiso 0.866(9) 1 calc R . P D 1
C38 C 0.5252(2) 0.0009(5) 0.7223(2) 0.093(3) Uani 0.735(7) 1 d D U P E 1
H38A H 0.5046 0.0429 0.7204 0.140 Uiso 0.735(7) 1 calc R . P E 1
H38B H 0.5121 -0.0446 0.7082 0.140 Uiso 0.735(7) 1 calc R . P E 1
H38C H 0.5371 -0.0176 0.7447 0.140 Uiso 0.735(7) 1 calc R . P E 1
C40 C 0.5798(3) 0.1048(5) 0.7347(2) 0.102(3) Uani 0.735(7) 1 d D U P E 1
H40A H 0.6017 0.1275 0.7284 0.153 Uiso 0.735(7) 1 calc R . P E 1
H40B H 0.5593 0.1467 0.7332 0.153 Uiso 0.735(7) 1 calc R . P E 1
H40C H 0.5916 0.0849 0.7569 0.153 Uiso 0.735(7) 1 calc R . P E 1
C42 C 0.5910(2) -0.0296(5) 0.7151(2) 0.092(2) Uani 0.735(7) 1 d D U P E 1
H42A H 0.6128 -0.0073 0.7086 0.138 Uiso 0.735(7) 1 calc R . P E 1
H42B H 0.6030 -0.0481 0.7376 0.138 Uiso 0.735(7) 1 calc R . P E 1
H42C H 0.5779 -0.0752 0.7011 0.138 Uiso 0.735(7) 1 calc R . P E 1
C45 C 0.6127(4) -0.2253(9) 0.5978(4) 0.0673(18) Uani 0.310(8) 1 d D U P F 1
H45A H 0.6143 -0.2827 0.6034 0.101 Uiso 0.310(8) 1 calc R . P F 1
H45B H 0.6066 -0.2194 0.5746 0.101 Uiso 0.310(8) 1 calc R . P F 1
H45C H 0.6391 -0.1992 0.6099 0.101 Uiso 0.310(8) 1 calc R . P F 1
C47 C 0.5388(3) -0.2331(7) 0.5911(4) 0.0625(19) Uani 0.310(8) 1 d D U P F 1
H47A H 0.5169 -0.2075 0.5966 0.094 Uiso 0.310(8) 1 calc R . P F 1
H47B H 0.5310 -0.2335 0.5675 0.094 Uiso 0.310(8) 1 calc DR . P F 1
H47C H 0.5428 -0.2886 0.5992 0.094 Uiso 0.310(8) 1 calc R . P F 1
C49 C 0.5906(5) -0.1856(9) 0.64293(14) 0.0676(19) Uani 0.310(8) 1 d D U P F 1
H49A H 0.5687 -0.1601 0.6484 0.101 Uiso 0.310(8) 1 calc R . P F 1
H49B H 0.5945 -0.2413 0.6509 0.101 Uiso 0.310(8) 1 calc R . P F 1
H49C H 0.6163 -0.1553 0.6530 0.101 Uiso 0.310(8) 1 calc R . P F 1
C78 C 0.7408(3) 0.6956(5) 0.6166(2) 0.102(2) Uani 0.666(7) 1 d D U P G 1
H78A H 0.7170 0.7119 0.6219 0.152 Uiso 0.666(7) 1 calc R . P G 1
H78B H 0.7630 0.6775 0.6363 0.152 Uiso 0.666(7) 1 calc R . P G 1
H78C H 0.7503 0.7417 0.6074 0.152 Uiso 0.666(7) 1 calc R . P G 1
C80 C 0.6930(3) 0.6537(6) 0.5616(2) 0.108(3) Uani 0.666(7) 1 d D U P G 1
H80A H 0.6695 0.6704 0.5673 0.162 Uiso 0.666(7) 1 calc R . P G 1
H80B H 0.7020 0.6993 0.5518 0.162 Uiso 0.666(7) 1 calc R . P G 1
H80C H 0.6847 0.6088 0.5462 0.162 Uiso 0.666(7) 1 calc R . P G 1
C82 C 0.7652(3) 0.6005(5) 0.5836(3) 0.100(2) Uani 0.666(7) 1 d D U P G 1
H82A H 0.7757 0.6471 0.5754 0.150 Uiso 0.666(7) 1 calc R . P G 1
H82B H 0.7869 0.5793 0.6029 0.150 Uiso 0.666(7) 1 calc R . P G 1
H82C H 0.7565 0.5585 0.5669 0.150 Uiso 0.666(7) 1 calc R . P G 1
C86 C 0.7903(3) 0.4723(5) 0.7207(3) 0.129(3) Uani 0.680(7) 1 d D U P H 1
H86A H 0.7703 0.5099 0.7237 0.193 Uiso 0.680(7) 1 calc R . P H 1
H86B H 0.8119 0.4606 0.7417 0.193 Uiso 0.680(7) 1 calc R . P H 1
H86C H 0.8027 0.4965 0.7063 0.193 Uiso 0.680(7) 1 calc R . P H 1
C88 C 0.7994(3) 0.3347(6) 0.7011(2) 0.127(3) Uani 0.680(7) 1 d D U P H 1
H88A H 0.8209 0.3226 0.7221 0.191 Uiso 0.680(7) 1 calc R . P H 1
H88B H 0.7853 0.2847 0.6913 0.191 Uiso 0.680(7) 1 calc R . P H 1
H88C H 0.8120 0.3591 0.6868 0.191 Uiso 0.680(7) 1 calc R . P H 1
C90 C 0.7486(3) 0.3565(7) 0.7281(2) 0.130(3) Uani 0.680(7) 1 d D U P H 1
H90A H 0.7288 0.3946 0.7310 0.195 Uiso 0.680(7) 1 calc R . P H 1
H90B H 0.7344 0.3065 0.7185 0.195 Uiso 0.680(7) 1 calc R . P H 1
H90C H 0.7701 0.3445 0.7492 0.195 Uiso 0.680(7) 1 calc R . P H 1
C14 C 0.3695(3) 0.2973(15) 0.6671(4) 0.093(7) Uani 0.236(8) 1 d D U P B 2
H14A H 0.3637 0.2609 0.6486 0.139 Uiso 0.236(8) 1 calc R . P B 2
H14B H 0.3477 0.2921 0.6760 0.139 Uiso 0.236(8) 1 calc R . P B 2
H14C H 0.3705 0.3531 0.6601 0.139 Uiso 0.236(8) 1 calc R . P B 2
C16 C 0.4199(8) 0.3313(11) 0.7217(4) 0.087(8) Uani 0.236(8) 1 d D U P B 2
H16A H 0.4207 0.3872 0.7147 0.131 Uiso 0.236(8) 1 calc R . P B 2
H16B H 0.3983 0.3258 0.7308 0.131 Uiso 0.236(8) 1 calc R . P B 2
H16C H 0.4466 0.3171 0.7382 0.131 Uiso 0.236(8) 1 calc R . P B 2
C18 C 0.4094(7) 0.1883(5) 0.7036(5) 0.074(7) Uani 0.236(8) 1 d D U P B 2
H18A H 0.4035 0.1523 0.6849 0.111 Uiso 0.236(8) 1 calc R . P B 2
H18B H 0.4361 0.1740 0.7200 0.111 Uiso 0.236(8) 1 calc R . P B 2
H18C H 0.3878 0.1827 0.7126 0.111 Uiso 0.236(8) 1 calc R . P B 2
C22 C 0.4093(8) 0.3145(13) 0.5355(3) 0.090(5) Uani 0.291(8) 1 d D U P C 2
H22A H 0.4346 0.3340 0.5332 0.135 Uiso 0.291(8) 1 calc R . P C 2
H22B H 0.4108 0.2557 0.5383 0.135 Uiso 0.291(8) 1 calc R . P C 2
H22C H 0.3855 0.3286 0.5162 0.135 Uiso 0.291(8) 1 calc R . P C 2
C24 C 0.4029(6) 0.4445(4) 0.5604(5) 0.089(5) Uani 0.291(8) 1 d D U P C 2
H24A H 0.4000 0.4705 0.5792 0.133 Uiso 0.291(8) 1 calc R . P C 2
H24B H 0.4283 0.4633 0.5580 0.133 Uiso 0.291(8) 1 calc R . P C 2
H24C H 0.3792 0.4584 0.5409 0.133 Uiso 0.291(8) 1 calc R . P C 2
C26 C 0.3662(4) 0.3262(13) 0.5703(5) 0.074(5) Uani 0.291(8) 1 d D U P C 2
H26A H 0.3647 0.3530 0.5895 0.111 Uiso 0.291(8) 1 calc R . P C 2
H26B H 0.3419 0.3404 0.5514 0.111 Uiso 0.291(8) 1 calc R . P C 2
H26C H 0.3672 0.2676 0.5734 0.111 Uiso 0.291(8) 1 calc R . P C 2
C30 C 0.3902(9) -0.033(2) 0.56611(18) 0.081(9) Uani 0.134(9) 1 d D U P D 2
H30A H 0.4105 -0.0545 0.5577 0.121 Uiso 0.134(9) 1 calc R . P D 2
H30B H 0.3670 -0.0709 0.5610 0.121 Uiso 0.134(9) 1 calc R . P D 2
H30C H 0.3802 0.0192 0.5562 0.121 Uiso 0.134(9) 1 calc R . P D 2
C32 C 0.3792(7) 0.0096(18) 0.6164(8) 0.067(9) Uani 0.134(9) 1 d D U P D 2
H32A H 0.3682 0.0611 0.6059 0.101 Uiso 0.134(9) 1 calc R . P D 2
H32B H 0.3566 -0.0291 0.6124 0.101 Uiso 0.134(9) 1 calc R . P D 2
H32C H 0.3929 0.0181 0.6397 0.101 Uiso 0.134(9) 1 calc R . P D 2
C34 C 0.4278(9) -0.1036(10) 0.6186(8) 0.075(9) Uani 0.134(9) 1 d D U P D 2
H34A H 0.4476 -0.1239 0.6094 0.113 Uiso 0.134(9) 1 calc R . P D 2
H34B H 0.4417 -0.0956 0.6419 0.113 Uiso 0.134(9) 1 calc R . P D 2
H34C H 0.4054 -0.1427 0.6146 0.113 Uiso 0.134(9) 1 calc R . P D 2
C37 C 0.5360(6) -0.0447(7) 0.7056(5) 0.085(4) Uani 0.265(7) 1 d D U P E 2
H37A H 0.5064 -0.0345 0.6992 0.128 Uiso 0.265(7) 1 calc GR . P E 2
H37B H 0.5455 -0.0777 0.7252 0.128 Uiso 0.265(7) 1 calc GR . P E 2
H37C H 0.5412 -0.0733 0.6882 0.128 Uiso 0.265(7) 1 calc GR . P E 2
C39 C 0.5521(6) 0.0775(12) 0.7401(3) 0.094(4) Uani 0.265(7) 1 d D U P E 2
H39A H 0.5227 0.0885 0.7343 0.141 Uiso 0.265(7) 1 calc R . P E 2
H39B H 0.5618 0.0428 0.7593 0.141 Uiso 0.265(7) 1 calc R . P E 2
H39C H 0.5674 0.1285 0.7448 0.141 Uiso 0.265(7) 1 calc R . P E 2
C41 C 0.6048(2) 0.0186(13) 0.7214(5) 0.086(4) Uani 0.265(7) 1 d D U P E 2
H41A H 0.6095 -0.0086 0.7035 0.129 Uiso 0.265(7) 1 calc R . P E 2
H41B H 0.6200 0.0696 0.7261 0.129 Uiso 0.265(7) 1 calc R . P E 2
H41C H 0.6144 -0.0161 0.7406 0.129 Uiso 0.265(7) 1 calc R . P E 2
C46 C 0.5892(3) -0.2288(4) 0.58010(17) 0.0609(18) Uani 0.690(8) 1 d D U P F 2
H46A H 0.6138 -0.2041 0.5782 0.091 Uiso 0.690(8) 1 calc R . P F 2
H46B H 0.5946 -0.2860 0.5858 0.091 Uiso 0.690(8) 1 calc R . P F 2
H46C H 0.5660 -0.2241 0.5594 0.091 Uiso 0.690(8) 1 calc R . P F 2
C48 C 0.5406(2) -0.2240(4) 0.6093(2) 0.0644(18) Uani 0.690(8) 1 d D U P F 2
H48A H 0.5174 -0.2194 0.5887 0.097 Uiso 0.690(8) 1 calc R . P F 2
H48B H 0.5460 -0.2811 0.6151 0.097 Uiso 0.690(8) 1 calc R . P F 2
H48C H 0.5338 -0.1961 0.6262 0.097 Uiso 0.690(8) 1 calc R . P F 2
C50 C 0.6150(2) -0.1922(5) 0.63825(16) 0.077(2) Uani 0.690(8) 1 d D U P F 2
H50A H 0.6393 -0.1674 0.6360 0.115 Uiso 0.690(8) 1 calc R . P F 2
H50B H 0.6084 -0.1642 0.6552 0.115 Uiso 0.690(8) 1 calc R . P F 2
H50C H 0.6207 -0.2492 0.6441 0.115 Uiso 0.690(8) 1 calc R . P F 2
C79 C 0.7135(6) 0.7081(6) 0.5998(5) 0.102(3) Uani 0.334(7) 1 d D U P G 2
H79A H 0.7195 0.7118 0.6231 0.153 Uiso 0.334(7) 1 calc R . P G 2
H79B H 0.7277 0.7517 0.5932 0.153 Uiso 0.334(7) 1 calc R . P G 2
H79C H 0.6837 0.7129 0.5881 0.153 Uiso 0.334(7) 1 calc R . P G 2
C81 C 0.7192(6) 0.6199(11) 0.5558(2) 0.105(3) Uani 0.334(7) 1 d D U P G 2
H81A H 0.7288 0.5675 0.5511 0.158 Uiso 0.334(7) 1 calc R . P G 2
H81B H 0.6894 0.6245 0.5440 0.158 Uiso 0.334(7) 1 calc R . P G 2
H81C H 0.7334 0.6633 0.5491 0.158 Uiso 0.334(7) 1 calc R . P G 2
C83 C 0.7746(2) 0.6174(11) 0.6109(4) 0.102(3) Uani 0.334(7) 1 d D U P G 2
H83A H 0.7839 0.5650 0.6058 0.153 Uiso 0.334(7) 1 calc R . P G 2
H83B H 0.7894 0.6608 0.6048 0.153 Uiso 0.334(7) 1 calc R . P G 2
H83C H 0.7802 0.6204 0.6341 0.153 Uiso 0.334(7) 1 calc R . P G 2
C87 C 0.8071(4) 0.4323(13) 0.7035(5) 0.128(3) Uani 0.320(7) 1 d D U P H 2
H87A H 0.8098 0.4163 0.6832 0.192 Uiso 0.320(7) 1 calc R . P H 2
H87B H 0.8050 0.4912 0.7043 0.192 Uiso 0.320(7) 1 calc R . P H 2
H87C H 0.8314 0.4140 0.7217 0.192 Uiso 0.320(7) 1 calc R . P H 2
C89 C 0.7715(7) 0.3017(5) 0.7044(5) 0.127(3) Uani 0.320(7) 1 d D U P H 2
H89A H 0.7743 0.2861 0.6840 0.191 Uiso 0.320(7) 1 calc R . P H 2
H89B H 0.7957 0.2830 0.7226 0.191 Uiso 0.320(7) 1 calc R . P H 2
H89C H 0.7466 0.2771 0.7057 0.191 Uiso 0.320(7) 1 calc R . P H 2
C91 C 0.7641(6) 0.4184(13) 0.7376(3) 0.128(3) Uani 0.320(7) 1 d D U P H 2
H91A H 0.7884 0.4003 0.7558 0.192 Uiso 0.320(7) 1 calc R . P H 2
H91B H 0.7618 0.4773 0.7383 0.192 Uiso 0.320(7) 1 calc R . P H 2
H91C H 0.7394 0.3934 0.7390 0.192 Uiso 0.320(7) 1 calc R . P H 2
S1 S 0.6255(6) 0.2537(15) 0.6633(6) 0.116(3) Uani 0.311(7) 1 d D U P I 1
O3 O 0.6698(5) 0.2658(12) 0.6810(5) 0.120(3) Uani 0.311(7) 1 d D U P I 1
O4 O 0.6055(5) 0.2124(14) 0.6811(5) 0.118(3) Uani 0.311(7) 1 d D U P I 1
O1 O 0.6617(4) 0.1897(10) 0.6750(4) 0.118(3) Uani 0.389(7) 1 d D U P J 2
O2 O 0.6122(5) 0.2737(10) 0.6864(4) 0.118(3) Uani 0.389(7) 1 d D U P J 2
O6 O 0.6021(9) 0.2676(17) 0.6404(7) 0.118(3) Uani 0.182(7) 1 d D U P K 3
O74 O 0.6332(11) 0.1730(17) 0.6838(7) 0.117(3) Uani 0.182(7) 1 d D U P K 3
S4 S 0.6361(7) 0.232(2) 0.6630(8) 0.115(3) Uani 0.182(7) 1 d D U P K 3
S1A S 0.6236(6) 0.2375(13) 0.6625(4) 0.115(3) Uani 0.389(7) 1 d D U P J 2
C5A C 0.4908(3) 0.7123(5) 0.6794(3) 0.071(2) Uani 0.650(11) 1 d D U P A 2
H5AA H 0.5124 0.7207 0.6706 0.106 Uiso 0.650(11) 1 calc R . P A 2
H5AB H 0.4725 0.7593 0.6745 0.106 Uiso 0.650(11) 1 calc R . P A 2
H5AC H 0.5034 0.7052 0.7029 0.106 Uiso 0.650(11) 1 calc R . P A 2
C4A C 0.4477(4) 0.6570(6) 0.6266(2) 0.067(2) Uani 0.650(11) 1 d D U P A 2
H4AA H 0.4703 0.6695 0.6192 0.100 Uiso 0.650(11) 1 calc R . P A 2
H4AB H 0.4323 0.6103 0.6146 0.100 Uiso 0.650(11) 1 calc R . P A 2
H4AC H 0.4292 0.7036 0.6227 0.100 Uiso 0.650(11) 1 calc R . P A 2
C3A C 0.4315(4) 0.6172(9) 0.6759(4) 0.065(3) Uani 0.650(11) 1 d D U P A 2
H3AA H 0.4149 0.6657 0.6746 0.098 Uiso 0.650(11) 1 calc R . P A 2
H3AB H 0.4141 0.5746 0.6624 0.098 Uiso 0.650(11) 1 calc R . P A 2
H3AC H 0.4431 0.5986 0.6984 0.098 Uiso 0.650(11) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.913(2) . ?
Cr1 F8 1.920(2) . ?
Cr1 O7 1.946(3) . ?
Cr1 O9 1.950(3) . ?
Cr1 O36 1.958(3) . ?
Cr1 O38 1.960(3) . ?
Cr2 F1 1.906(2) . ?
Cr2 F2 1.909(2) . ?
Cr2 O8 1.949(3) . ?
Cr2 O10 1.962(3) . ?
Cr2 O11 1.954(3) . ?
Cr2 O13 1.961(3) . ?
Cr3 F2 1.907(2) . ?
Cr3 F3 1.914(2) . ?
Cr3 O12 1.958(3) . ?
Cr3 O14 1.958(4) . ?
Cr3 O15 1.944(3) . ?
Cr3 O17 1.946(4) . ?
Cr4 F3 1.921(2) . ?
Cr4 F4 1.922(2) . ?
Cr4 O16 1.943(3) . ?
Cr4 O18 1.950(3) . ?
Cr4 O19 1.944(3) . ?
Cr4 O21 1.949(3) . ?
Cr5 F4 1.927(2) . ?
Cr5 F5 1.912(2) . ?
Cr5 O20 1.953(3) . ?
Cr5 O22 1.953(3) . ?
Cr5 O23 1.956(3) . ?
Cr5 O25 1.964(3) . ?
Cr6 F5 1.912(2) . ?
Cr6 F6 1.908(2) . ?
Cr6 O24 1.957(3) . ?
Cr6 O26 1.951(3) . ?
Cr6 O27 1.952(3) . ?
Cr6 O29 1.968(3) . ?
Cr7 F6 1.914(2) . ?
Cr7 F7 1.907(2) . ?
Cr7 O28 1.953(3) . ?
Cr7 O30 1.951(3) . ?
Cr7 O31 1.952(3) . ?
Cr7 O33 1.959(3) . ?
Cr8 F7 1.915(2) . ?
Cr8 F8 1.922(2) . ?
Cr8 O32 1.954(3) . ?
Cr8 O34 1.952(3) . ?
Cr8 O35 1.952(3) . ?
Cr8 O37 1.951(3) . ?
O7 C1 1.253(5) . ?
O8 C1 1.254(5) . ?
O9 C6 1.263(5) . ?
O10 C6 1.261(5) . ?
O11 C11 1.238(5) . ?
O12 C11 1.239(5) . ?
O13 C19 1.238(6) . ?
O14 C19 1.256(6) . ?
O15 C27 1.233(5) . ?
O16 C27 1.246(6) . ?
O17 C35 1.261(6) . ?
O18 C35 1.246(6) . ?
O19 C43 1.253(6) . ?
O20 C43 1.247(5) . ?
O21 C51 1.256(5) . ?
O22 C51 1.255(5) . ?
O23 C56 1.249(5) . ?
O24 C56 1.257(6) . ?
O25 C61 1.254(5) . ?
O26 C61 1.257(5) . ?
O27 C66 1.251(5) . ?
O28 C66 1.265(5) . ?
O29 C71 1.260(5) . ?
O30 C71 1.264(5) . ?
O31 C76 1.248(5) . ?
O32 C76 1.255(5) . ?
O33 C84 1.251(5) . ?
O34 C84 1.255(5) . ?
O35 C92 1.265(5) . ?
O36 C92 1.252(5) . ?
O37 C97 1.263(5) . ?
O38 C97 1.262(5) . ?
C1 C2 1.528(6) . ?
C2 C3 1.578(14) . ?
C2 C4 1.468(15) . ?
C2 C5 1.583(14) . ?
C2 C5A 1.533(10) . ?
C2 C4A 1.593(10) . ?
C2 C3A 1.509(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.516(7) . ?
C7 C8 1.495(8) . ?
C7 C9 1.510(9) . ?
C7 C10 1.520(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.519(4) . ?
C12 C13 1.518(4) . ?
C12 C15 1.520(4) . ?
C12 C17 1.520(4) . ?
C12 C14 1.520(4) . ?
C12 C16 1.519(4) . ?
C12 C18 1.519(4) . ?
C19 C20 1.518(4) . ?
C20 C21 1.519(4) . ?
C20 C23 1.518(4) . ?
C20 C25 1.518(4) . ?
C20 C22 1.518(4) . ?
C20 C24 1.518(4) . ?
C20 C26 1.518(4) . ?
C27 C28 1.525(4) . ?
C28 C29 1.524(4) . ?
C28 C31 1.524(4) . ?
C28 C33 1.524(4) . ?
C28 C30 1.524(4) . ?
C28 C32 1.524(4) . ?
C28 C34 1.524(4) . ?
C35 C36 1.521(4) . ?
C36 C38 1.520(4) . ?
C36 C40 1.523(4) . ?
C36 C42 1.520(4) . ?
C36 C37 1.522(4) . ?
C36 C39 1.520(4) . ?
C36 C41 1.521(4) . ?
C43 C44 1.523(3) . ?
C44 C45 1.522(3) . ?
C44 C47 1.524(3) . ?
C44 C49 1.524(3) . ?
C44 C46 1.524(3) . ?
C44 C48 1.520(3) . ?
C44 C50 1.521(3) . ?
C51 C52 1.513(7) . ?
C52 C53 1.524(8) . ?
C52 C54 1.528(8) . ?
C52 C55 1.515(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.520(6) . ?
C57 C58 1.504(9) . ?
C57 C59 1.534(9) . ?
C57 C60 1.478(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.535(6) . ?
C62 C63 1.536(9) . ?
C62 C64 1.524(8) . ?
C62 C65 1.471(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.521(6) . ?
C67 C68 1.518(8) . ?
C67 C69 1.524(8) . ?
C67 C70 1.527(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.518(6) . ?
C72 C73 1.532(8) . ?
C72 C74 1.519(8) . ?
C72 C75 1.511(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.529(4) . ?
C77 C78 1.529(4) . ?
C77 C80 1.530(4) . ?
C77 C82 1.528(4) . ?
C77 C79 1.529(4) . ?
C77 C81 1.529(4) . ?
C77 C83 1.529(4) . ?
C84 C85 1.530(4) . ?
C85 C86 1.531(4) . ?
C85 C88 1.529(4) . ?
C85 C90 1.530(4) . ?
C85 C87 1.530(4) . ?
C85 C89 1.531(4) . ?
C85 C91 1.530(4) . ?
C92 C93 1.517(6) . ?
C93 C94 1.524(7) . ?
C93 C95 1.529(7) . ?
C93 C96 1.535(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.522(6) . ?
C98 C99 1.541(7) . ?
C98 C100 1.527(7) . ?
C98 C101 1.531(8) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
S1 O3 1.468(18) . ?
S1 O4 1.411(18) . ?
O1 S1A 1.471(17) . ?
O2 S1A 1.399(17) . ?
O6 S4 1.373(18) . ?
O74 S4 1.378(19) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.56(10) . . ?
F1 Cr1 O7 92.76(11) . . ?
F1 Cr1 O9 90.20(12) . . ?
F1 Cr1 O36 177.43(12) . . ?
F1 Cr1 O38 85.19(11) . . ?
F8 Cr1 O7 175.72(12) . . ?
F8 Cr1 O9 89.98(11) . . ?
F8 Cr1 O36 90.30(11) . . ?
F8 Cr1 O38 89.85(11) . . ?
O7 Cr1 O9 92.69(14) . . ?
O7 Cr1 O36 86.49(13) . . ?
O7 Cr1 O38 87.75(13) . . ?
O9 Cr1 O36 87.37(13) . . ?
O9 Cr1 O38 175.39(13) . . ?
O36 Cr1 O38 97.24(13) . . ?
F1 Cr2 F2 88.77(10) . . ?
F1 Cr2 O8 92.22(12) . . ?
F1 Cr2 O10 90.76(12) . . ?
F1 Cr2 O11 178.58(14) . . ?
F1 Cr2 O13 90.68(13) . . ?
F2 Cr2 O8 178.58(14) . . ?
F2 Cr2 O10 89.51(12) . . ?
F2 Cr2 O11 92.11(12) . . ?
F2 Cr2 O13 91.86(13) . . ?
O8 Cr2 O10 91.49(15) . . ?
O8 Cr2 O11 86.92(14) . . ?
O8 Cr2 O13 87.11(16) . . ?
O11 Cr2 O10 88.13(15) . . ?
O11 Cr2 O13 90.41(16) . . ?
O13 Cr2 O10 178.03(15) . . ?
F2 Cr3 F3 90.02(10) . . ?
F2 Cr3 O12 91.10(13) . . ?
F2 Cr3 O14 92.07(12) . . ?
F2 Cr3 O15 176.80(13) . . ?
F2 Cr3 O17 90.03(13) . . ?
F3 Cr3 O12 178.50(13) . . ?
F3 Cr3 O14 90.63(13) . . ?
F3 Cr3 O15 93.09(13) . . ?
F3 Cr3 O17 90.87(13) . . ?
O14 Cr3 O12 90.33(17) . . ?
O15 Cr3 O12 85.80(15) . . ?
O15 Cr3 O14 87.14(16) . . ?
O15 Cr3 O17 90.68(17) . . ?
O17 Cr3 O12 88.13(16) . . ?
O17 Cr3 O14 177.42(15) . . ?
F3 Cr4 F4 91.75(10) . . ?
F3 Cr4 O16 92.70(12) . . ?
F3 Cr4 O18 90.22(13) . . ?
F3 Cr4 O19 176.63(13) . . ?
F3 Cr4 O21 87.40(12) . . ?
F4 Cr4 O16 175.44(13) . . ?
F4 Cr4 O18 90.18(13) . . ?
F4 Cr4 O19 90.70(13) . . ?
F4 Cr4 O21 90.18(12) . . ?
O16 Cr4 O18 90.82(16) . . ?
O16 Cr4 O19 84.89(15) . . ?
O16 Cr4 O21 89.01(15) . . ?
O19 Cr4 O18 87.45(15) . . ?
O19 Cr4 O21 94.91(15) . . ?
O21 Cr4 O18 177.60(15) . . ?
F4 Cr5 O20 92.36(12) . . ?
F4 Cr5 O22 90.11(12) . . ?
F4 Cr5 O23 178.30(12) . . ?
F4 Cr5 O25 90.12(12) . . ?
F5 Cr5 F4 89.45(10) . . ?
F5 Cr5 O20 177.52(12) . . ?
F5 Cr5 O22 87.42(11) . . ?
F5 Cr5 O23 91.97(12) . . ?
F5 Cr5 O25 91.32(12) . . ?
O20 Cr5 O23 86.25(14) . . ?
O20 Cr5 O25 86.99(13) . . ?
O22 Cr5 O20 94.26(14) . . ?
O22 Cr5 O23 89.02(14) . . ?
O22 Cr5 O25 178.72(14) . . ?
O23 Cr5 O25 90.79(14) . . ?
F5 Cr6 O24 93.35(12) . . ?
F5 Cr6 O26 91.57(12) . . ?
F5 Cr6 O27 179.49(14) . . ?
F5 Cr6 O29 89.14(11) . . ?
F6 Cr6 F5 89.34(10) . . ?
F6 Cr6 O24 177.31(12) . . ?
F6 Cr6 O26 90.11(12) . . ?
F6 Cr6 O27 90.19(12) . . ?
F6 Cr6 O29 92.56(11) . . ?
O24 Cr6 O29 87.51(13) . . ?
O26 Cr6 O24 89.79(14) . . ?
O26 Cr6 O27 88.25(14) . . ?
O26 Cr6 O29 177.24(14) . . ?
O27 Cr6 O24 87.13(13) . . ?
O27 Cr6 O29 91.06(14) . . ?
F6 Cr7 O28 92.20(11) . . ?
F6 Cr7 O30 91.12(12) . . ?
F6 Cr7 O31 178.50(12) . . ?
F6 Cr7 O33 88.96(12) . . ?
F7 Cr7 F6 88.75(10) . . ?
F7 Cr7 O28 178.18(13) . . ?
F7 Cr7 O30 90.22(12) . . ?
F7 Cr7 O31 92.15(11) . . ?
F7 Cr7 O33 91.08(11) . . ?
O28 Cr7 O33 87.38(13) . . ?
O30 Cr7 O28 91.31(13) . . ?
O30 Cr7 O31 87.69(14) . . ?
O30 Cr7 O33 178.69(13) . . ?
O31 Cr7 O28 86.93(13) . . ?
O31 Cr7 O33 92.22(14) . . ?
F7 Cr8 F8 89.12(10) . . ?
F7 Cr8 O32 93.78(11) . . ?
F7 Cr8 O34 90.16(12) . . ?
F7 Cr8 O35 177.98(13) . . ?
F7 Cr8 O37 85.21(11) . . ?
F8 Cr8 O32 176.19(12) . . ?
F8 Cr8 O34 90.50(12) . . ?
F8 Cr8 O35 90.80(11) . . ?
F8 Cr8 O37 90.46(11) . . ?
O34 Cr8 O32 91.97(14) . . ?
O34 Cr8 O35 87.82(13) . . ?
O35 Cr8 O32 86.40(13) . . ?
O37 Cr8 O32 87.31(13) . . ?
O37 Cr8 O34 175.26(13) . . ?
O37 Cr8 O35 96.81(13) . . ?
Cr2 F1 Cr1 124.92(12) . . ?
Cr3 F2 Cr2 124.56(12) . . ?
Cr3 F3 Cr4 123.91(12) . . ?
Cr4 F4 Cr5 124.14(12) . . ?
Cr5 F5 Cr6 123.91(12) . . ?
Cr6 F6 Cr7 123.43(12) . . ?
Cr7 F7 Cr8 123.21(12) . . ?
Cr1 F8 Cr8 124.88(12) . . ?
C1 O7 Cr1 135.1(3) . . ?
C1 O8 Cr2 134.3(3) . . ?
C6 O9 Cr1 133.8(3) . . ?
C6 O10 Cr2 134.9(3) . . ?
C11 O11 Cr2 134.7(3) . . ?
C11 O12 Cr3 134.9(3) . . ?
C19 O13 Cr2 134.2(3) . . ?
C19 O14 Cr3 135.0(3) . . ?
C27 O15 Cr3 133.7(3) . . ?
C27 O16 Cr4 136.3(3) . . ?
C35 O17 Cr3 135.5(3) . . ?
C35 O18 Cr4 133.7(3) . . ?
C43 O19 Cr4 134.1(3) . . ?
C43 O20 Cr5 133.2(3) . . ?
C51 O21 Cr4 134.2(3) . . ?
C51 O22 Cr5 132.5(3) . . ?
C56 O23 Cr5 131.5(3) . . ?
C56 O24 Cr6 135.0(3) . . ?
C61 O25 Cr5 135.9(3) . . ?
C61 O26 Cr6 130.4(3) . . ?
C66 O27 Cr6 129.5(3) . . ?
C66 O28 Cr7 133.9(3) . . ?
C71 O29 Cr6 135.0(3) . . ?
C71 O30 Cr7 128.7(3) . . ?
C76 O31 Cr7 130.6(3) . . ?
C76 O32 Cr8 134.0(3) . . ?
C84 O33 Cr7 134.6(3) . . ?
C84 O34 Cr8 129.8(3) . . ?
C92 O35 Cr8 133.0(3) . . ?
C92 O36 Cr1 134.4(3) . . ?
C97 O37 Cr8 130.5(3) . . ?
C97 O38 Cr1 130.8(3) . . ?
O7 C1 O8 125.0(4) . . ?
O7 C1 C2 116.7(4) . . ?
O8 C1 C2 118.2(4) . . ?
C1 C2 C3 104.1(13) . . ?
C1 C2 C5 103.0(7) . . ?
C1 C2 C5A 112.1(5) . . ?
C1 C2 C4A 101.8(5) . . ?
C3 C2 C5 105.2(13) . . ?
C4 C2 C1 116.2(9) . . ?
C4 C2 C3 112.2(17) . . ?
C4 C2 C5 114.8(11) . . ?
C5A C2 C4A 103.6(7) . . ?
C3A C2 C1 113.3(8) . . ?
C3A C2 C5A 114.6(7) . . ?
C3A C2 C4A 110.2(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 117.8(4) . . ?
O10 C6 O9 124.9(4) . . ?
O10 C6 C7 117.3(4) . . ?
C6 C7 C10 107.0(5) . . ?
C8 C7 C6 112.8(5) . . ?
C8 C7 C9 110.3(6) . . ?
C8 C7 C10 111.8(6) . . ?
C9 C7 C6 108.6(5) . . ?
C9 C7 C10 106.1(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 O12 125.3(4) . . ?
O11 C11 C12 116.9(4) . . ?
O12 C11 C12 117.8(4) . . ?
C11 C12 C15 111.7(5) . . ?
C11 C12 C17 104.8(5) . . ?
C11 C12 C14 102.4(8) . . ?
C13 C12 C11 111.3(5) . . ?
C13 C12 C15 109.9(3) . . ?
C13 C12 C17 109.8(3) . . ?
C15 C12 C17 109.4(3) . . ?
C16 C12 C11 116.0(9) . . ?
C16 C12 C14 109.7(3) . . ?
C16 C12 C18 109.7(3) . . ?
C18 C12 C11 109.1(8) . . ?
C18 C12 C14 109.6(3) . . ?
O13 C19 O14 124.9(4) . . ?
O13 C19 C20 118.5(4) . . ?
O14 C19 C20 116.6(4) . . ?
C19 C20 C21 112.0(5) . . ?
C19 C20 C24 110.9(9) . . ?
C23 C20 C19 108.3(5) . . ?
C23 C20 C21 108.6(4) . . ?
C25 C20 C19 108.1(5) . . ?
C25 C20 C21 111.1(8) . . ?
C25 C20 C23 108.7(5) . . ?
C22 C20 C19 111.7(9) . . ?
C22 C20 C24 108.7(5) . . ?
C22 C20 C26 112.6(13) . . ?
C26 C20 C19 104.3(8) . . ?
C26 C20 C24 108.6(5) . . ?
O15 C27 O16 125.1(4) . . ?
O15 C27 C28 117.7(4) . . ?
O16 C27 C28 117.2(4) . . ?
C29 C28 C27 110.9(4) . . ?
C31 C28 C27 109.3(5) . . ?
C31 C28 C29 110.6(3) . . ?
C31 C28 C33 110.6(3) . . ?
C33 C28 C27 104.7(4) . . ?
C33 C28 C29 110.6(3) . . ?
C30 C28 C27 107.2(12) . . ?
C32 C28 C27 110.5(12) . . ?
C32 C28 C30 110.6(3) . . ?
C32 C28 C34 110.5(3) . . ?
C34 C28 C27 107.4(12) . . ?
C34 C28 C30 110.5(3) . . ?
O17 C35 C36 115.7(5) . . ?
O18 C35 O17 125.1(4) . . ?
O18 C35 C36 119.2(5) . . ?
C35 C36 C40 108.8(5) . . ?
C35 C36 C37 96.1(8) . . ?
C38 C36 C35 108.9(5) . . ?
C38 C36 C40 108.7(3) . . ?
C38 C36 C42 109.6(3) . . ?
C42 C36 C35 112.0(5) . . ?
C42 C36 C40 108.8(3) . . ?
C39 C36 C35 121.0(9) . . ?
C39 C36 C37 109.0(3) . . ?
C39 C36 C41 109.1(3) . . ?
C41 C36 C35 111.6(8) . . ?
C41 C36 C37 108.8(3) . . ?
O19 C43 C44 117.1(4) . . ?
O20 C43 O19 125.4(4) . . ?
O20 C43 C44 117.5(4) . . ?
C43 C44 C47 111.8(6) . . ?
C43 C44 C49 100.9(6) . . ?
C43 C44 C46 110.5(4) . . ?
C45 C44 C43 115.6(7) . . ?
C45 C44 C47 109.6(3) . . ?
C45 C44 C49 109.5(3) . . ?
C47 C44 C49 109.0(3) . . ?
C48 C44 C43 111.3(4) . . ?
C48 C44 C46 109.6(3) . . ?
C48 C44 C50 110.2(3) . . ?
C50 C44 C43 105.9(4) . . ?
C50 C44 C46 109.2(3) . . ?
O21 C51 C52 117.1(4) . . ?
O22 C51 O21 124.8(4) . . ?
O22 C51 C52 118.0(4) . . ?
C51 C52 C53 110.0(4) . . ?
C51 C52 C54 103.5(4) . . ?
C51 C52 C55 111.3(5) . . ?
C53 C52 C54 110.9(6) . . ?
C55 C52 C53 110.9(5) . . ?
C55 C52 C54 110.0(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.5(4) . . ?
O23 C56 C57 118.1(5) . . ?
O24 C56 C57 116.5(5) . . ?
C56 C57 C59 108.2(5) . . ?
C58 C57 C56 108.0(5) . . ?
C58 C57 C59 104.4(6) . . ?
C60 C57 C56 112.7(5) . . ?
C60 C57 C58 113.4(6) . . ?
C60 C57 C59 109.7(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.9(4) . . ?
O25 C61 C62 117.0(4) . . ?
O26 C61 C62 117.1(4) . . ?
C61 C62 C63 105.5(5) . . ?
C64 C62 C61 108.7(5) . . ?
C64 C62 C63 108.0(6) . . ?
C65 C62 C61 111.6(5) . . ?
C65 C62 C63 113.1(7) . . ?
C65 C62 C64 109.8(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.5(4) . . ?
O27 C66 C67 116.3(4) . . ?
O28 C66 C67 118.2(4) . . ?
C66 C67 C69 111.1(4) . . ?
C66 C67 C70 107.5(5) . . ?
C68 C67 C66 107.2(5) . . ?
C68 C67 C69 110.8(5) . . ?
C68 C67 C70 109.6(5) . . ?
C69 C67 C70 110.5(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.0(4) . . ?
O29 C71 C72 117.9(4) . . ?
O30 C71 C72 117.0(4) . . ?
C71 C72 C73 105.7(5) . . ?
C71 C72 C74 111.8(5) . . ?
C74 C72 C73 109.5(5) . . ?
C75 C72 C71 109.9(4) . . ?
C75 C72 C73 109.2(6) . . ?
C75 C72 C74 110.6(6) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 O32 126.0(4) . . ?
O31 C76 C77 117.1(4) . . ?
O32 C76 C77 116.8(4) . . ?
C76 C77 C78 111.2(5) . . ?
C76 C77 C80 105.1(5) . . ?
C76 C77 C83 101.3(7) . . ?
C78 C77 C80 109.9(3) . . ?
C82 C77 C76 110.5(5) . . ?
C82 C77 C78 110.1(3) . . ?
C82 C77 C80 110.0(3) . . ?
C79 C77 C76 113.0(7) . . ?
C79 C77 C81 110.1(3) . . ?
C79 C77 C83 110.1(3) . . ?
C81 C77 C76 112.1(7) . . ?
C81 C77 C83 109.9(3) . . ?
O33 C84 O34 126.2(4) . . ?
O33 C84 C85 117.2(4) . . ?
O34 C84 C85 116.6(5) . . ?
C84 C85 C86 107.1(6) . . ?
C84 C85 C90 107.4(6) . . ?
C84 C85 C87 105.1(8) . . ?
C84 C85 C89 104.4(8) . . ?
C88 C85 C84 113.2(6) . . ?
C88 C85 C86 109.7(3) . . ?
C88 C85 C90 110.0(3) . . ?
C90 C85 C86 109.4(3) . . ?
C87 C85 C89 109.6(3) . . ?
C91 C85 C84 118.1(8) . . ?
C91 C85 C87 109.7(3) . . ?
C91 C85 C89 109.7(3) . . ?
O35 C92 C93 116.9(4) . . ?
O36 C92 O35 124.8(4) . . ?
O36 C92 C93 118.3(4) . . ?
C92 C93 C94 104.4(4) . . ?
C92 C93 C95 111.2(4) . . ?
C92 C93 C96 111.0(4) . . ?
C94 C93 C95 110.7(5) . . ?
C94 C93 C96 109.3(4) . . ?
C95 C93 C96 110.1(4) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 C98 117.7(4) . . ?
O38 C97 O37 124.2(4) . . ?
O38 C97 C98 118.0(4) . . ?
C97 C98 C99 103.6(4) . . ?
C97 C98 C100 111.2(4) . . ?
C97 C98 C101 112.2(4) . . ?
C100 C98 C99 109.6(5) . . ?
C100 C98 C101 110.8(5) . . ?
C101 C98 C99 109.2(5) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 113.9(15) . . ?
O6 S4 O74 123(2) . . ?
O2 S1A O1 114.4(13) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT601_test                
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        187 Ang**3
RESPONSE: No sensible electron density was found in the voids.
;
# start Validation Reply Form
_vrf_PLAT910_test                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         52 Note  
RESPONSE: Reduction of the beam stop mask did not yield significant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw106_6_240_00
_database_code_depnum_ccdc_archive 'CCDC 1920769'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.42(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O32.89 S0.44'
_chemical_formula_weight         2214.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8231(12)
_cell_length_b                   16.6250(3)
_cell_length_c                   44.8309(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.355(4)
_cell_angle_gamma                90
_cell_volume                     24172.2(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21468
_cell_measurement_temperature    239.74(10)
_cell_measurement_theta_max      26.5090
_cell_measurement_theta_min      3.4870
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9266
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            73317
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.389
_diffrn_ambient_temperature      239.74(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   1.00   12.21    --   17.70  36.00  87.00   25
  2  ω    -29.00 106.00   1.00   12.21    --   17.70  29.00   0.00  135
  3  ω    -68.00 -24.00   1.00   12.21    --   17.70  14.00-120.00   44
  4  ω    -12.00  49.00   1.00   12.21    --   17.70  14.00-120.00   61
  5  ω     64.00 107.00   1.00   12.21    --   17.70  14.00-120.00   43
  6  ω    -70.00 -44.00   1.00   12.21    --   17.70  29.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18353
_reflns_number_total             24458
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24458
_refine_ls_number_restraints     1001
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+23.7321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 O74-O6
 2.4 with sigma of 0.02
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C32 \\sim C31 \\sim C30 \\sim C29 \\sim C34 \\sim C33: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
4. Rigid body (RIGU) restrains
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57466(2) 0.51755(2) 0.66344(2) 0.03449(10) Uani 1 1 d . . . . .
Cr2 Cr 0.49812(2) 0.38656(3) 0.65891(2) 0.04223(11) Uani 1 1 d . . . . .
Cr3 Cr 0.48158(2) 0.19058(3) 0.63829(2) 0.04381(12) Uani 1 1 d . . . . .
Cr4 Cr 0.52996(2) 0.05222(2) 0.60893(2) 0.04221(11) Uani 1 1 d . . . . .
Cr5 Cr 0.61261(2) 0.04850(2) 0.58562(2) 0.03866(11) Uani 1 1 d . . . . .
Cr6 Cr 0.68794(2) 0.18141(2) 0.59032(2) 0.04051(11) Uani 1 1 d . . . . .
Cr7 Cr 0.69767(2) 0.38111(2) 0.60347(2) 0.03787(10) Uani 1 1 d . . . . .
Cr8 Cr 0.65886(2) 0.51396(2) 0.64184(2) 0.03575(10) Uani 1 1 d . . . . .
F1 F 0.53991(4) 0.42736(8) 0.64491(3) 0.0388(3) Uani 1 1 d . . . . .
F2 F 0.51689(4) 0.28023(8) 0.65579(3) 0.0398(3) Uani 1 1 d . . . . .
F3 F 0.51449(4) 0.16066(8) 0.61397(3) 0.0387(3) Uani 1 1 d . . . . .
F4 F 0.58452(4) 0.08480(8) 0.61300(3) 0.0394(3) Uani 1 1 d . . . . .
F5 F 0.63227(4) 0.15542(8) 0.58433(3) 0.0384(3) Uani 1 1 d . . . . .
F6 F 0.68429(4) 0.27549(8) 0.61352(3) 0.0401(3) Uani 1 1 d . . . . .
F7 F 0.65369(4) 0.42288(8) 0.61451(3) 0.0372(3) Uani 1 1 d . . . . .
F8 F 0.62084(4) 0.46436(8) 0.65837(3) 0.0366(3) Uani 1 1 d . . . . .
O7 O 0.52946(6) 0.57875(11) 0.66797(5) 0.0507(5) Uani 1 1 d . . . . .
O8 O 0.47750(7) 0.49453(12) 0.66162(7) 0.0681(7) Uani 1 1 d . . . . .
O9 O 0.58912(6) 0.46983(12) 0.70618(4) 0.0478(5) Uani 1 1 d . . . . .
O10 O 0.53601(7) 0.39073(12) 0.70355(5) 0.0533(5) Uani 1 1 d . . . . .
O11 O 0.45566(7) 0.34700(13) 0.67421(6) 0.0659(6) Uani 1 1 d . . . . .
O12 O 0.44762(8) 0.21766(14) 0.66330(7) 0.0738(7) Uani 1 1 d . . . . .
O13 O 0.45873(6) 0.38307(12) 0.61453(6) 0.0624(6) Uani 1 1 d . . . . .
O14 O 0.44562(6) 0.25462(13) 0.60247(5) 0.0611(6) Uani 1 1 d . . . . .
O15 O 0.44347(7) 0.10113(14) 0.62175(7) 0.0782(8) Uani 1 1 d . . . . .
O16 O 0.47530(8) 0.01157(13) 0.60340(7) 0.0692(7) Uani 1 1 d . . . . .
O17 O 0.51553(8) 0.12400(13) 0.67410(5) 0.0641(6) Uani 1 1 d . . . . .
O18 O 0.54874(8) 0.03553(14) 0.65522(5) 0.0630(6) Uani 1 1 d . . . . .
O19 O 0.54404(8) -0.06001(12) 0.60548(7) 0.0687(7) Uani 1 1 d . . . . .
O20 O 0.59513(7) -0.06248(11) 0.58725(5) 0.0561(5) Uani 1 1 d . . . . .
O21 O 0.51040(6) 0.07276(13) 0.56301(5) 0.0543(5) Uani 1 1 d . . . . .
O22 O 0.56449(6) 0.07616(12) 0.54789(4) 0.0488(5) Uani 1 1 d . . . . .
O23 O 0.63956(7) 0.00859(12) 0.55688(5) 0.0567(5) Uani 1 1 d . . . . .
O24 O 0.69475(7) 0.08641(12) 0.56700(6) 0.0595(6) Uani 1 1 d . . . . .
O25 O 0.66172(6) 0.02262(11) 0.62320(5) 0.0519(5) Uani 1 1 d . . . . .
O26 O 0.70835(6) 0.12004(12) 0.63026(5) 0.0549(5) Uani 1 1 d . . . . .
O27 O 0.74510(6) 0.20779(12) 0.59690(6) 0.0577(5) Uani 1 1 d . . . . .
O28 O 0.74416(6) 0.34157(12) 0.59299(5) 0.0516(5) Uani 1 1 d . . . . .
O29 O 0.66839(6) 0.23906(11) 0.54921(4) 0.0488(5) Uani 1 1 d . . . . .
O30 O 0.66071(6) 0.36856(12) 0.55899(5) 0.0504(5) Uani 1 1 d . . . . .
O31 O 0.71126(7) 0.48822(12) 0.59197(5) 0.0564(5) Uani 1 1 d . . . . .
O32 O 0.69594(6) 0.57083(12) 0.62517(5) 0.0548(5) Uani 1 1 d . . . . .
O33 O 0.73609(6) 0.39300(12) 0.64766(5) 0.0514(5) Uani 1 1 d . . . . .
O34 O 0.70527(6) 0.46252(13) 0.67545(5) 0.0555(5) Uani 1 1 d . . . . .
O35 O 0.66587(6) 0.60466(11) 0.67104(5) 0.0493(5) Uani 1 1 d . . . . .
O36 O 0.61006(6) 0.60829(11) 0.68430(5) 0.0449(4) Uani 1 1 d . . . . .
O37 O 0.61290(6) 0.55895(10) 0.60595(4) 0.0422(4) Uani 1 1 d . . . . .
O38 O 0.55738(5) 0.55803(11) 0.61934(4) 0.0421(4) Uani 1 1 d . . . . .
C1 C 0.49312(9) 0.56327(17) 0.66510(7) 0.0462(7) Uani 1 1 d . . . . .
C2 C 0.46536(12) 0.6339(2) 0.66519(11) 0.0766(10) Uani 1 1 d D U . . .
C3 C 0.4254(6) 0.5971(14) 0.6675(6) 0.086(3) Uani 0.371(8) 1 d D U P A 1
H3A H 0.4327 0.5610 0.6858 0.129 Uiso 0.371(8) 1 calc R . P A 1
H3B H 0.4080 0.6399 0.6702 0.129 Uiso 0.371(8) 1 calc R . P A 1
H3C H 0.4106 0.5675 0.6481 0.129 Uiso 0.371(8) 1 calc R . P A 1
C4 C 0.4564(5) 0.6885(7) 0.6384(4) 0.0930(19) Uani 0.371(8) 1 d D U P A 1
H4A H 0.4386 0.7313 0.6404 0.140 Uiso 0.371(8) 1 calc R . P A 1
H4B H 0.4819 0.7112 0.6381 0.140 Uiso 0.371(8) 1 calc R . P A 1
H4C H 0.4426 0.6594 0.6186 0.140 Uiso 0.371(8) 1 calc R . P A 1
C5 C 0.4894(4) 0.6735(8) 0.7000(3) 0.097(2) Uani 0.371(8) 1 d D U P A 1
H5A H 0.4941 0.6327 0.7164 0.145 Uiso 0.371(8) 1 calc R . P A 1
H5B H 0.5157 0.6949 0.7008 0.145 Uiso 0.371(8) 1 calc R . P A 1
H5C H 0.4729 0.7166 0.7037 0.145 Uiso 0.371(8) 1 calc R . P A 1
C6 C 0.57090(9) 0.42176(17) 0.71796(7) 0.0459(7) Uani 1 1 d . . . . .
C7 C 0.59266(14) 0.3996(3) 0.75313(8) 0.0811(11) Uani 1 1 d D U . . .
C8 C 0.5667(2) 0.3463(5) 0.76576(14) 0.110(2) Uani 0.793(6) 1 d D U P B 1
H8A H 0.5602 0.2968 0.7535 0.165 Uiso 0.793(6) 1 calc R . P B 1
H8B H 0.5819 0.3340 0.7881 0.165 Uiso 0.793(6) 1 calc R . P B 1
H8C H 0.5414 0.3741 0.7637 0.165 Uiso 0.793(6) 1 calc R . P B 1
C9 C 0.6023(3) 0.4763(4) 0.77273(14) 0.126(3) Uani 0.793(6) 1 d D U P B 1
H9A H 0.6189 0.5113 0.7650 0.189 Uiso 0.793(6) 1 calc R . P B 1
H9B H 0.5768 0.5034 0.7707 0.189 Uiso 0.793(6) 1 calc R . P B 1
H9C H 0.6173 0.4633 0.7951 0.189 Uiso 0.793(6) 1 calc R . P B 1
C10 C 0.6340(2) 0.3627(6) 0.75659(16) 0.128(3) Uani 0.793(6) 1 d D U P B 1
H10A H 0.6491 0.3995 0.7481 0.192 Uiso 0.793(6) 1 calc R . P B 1
H10B H 0.6498 0.3526 0.7790 0.192 Uiso 0.793(6) 1 calc R . P B 1
H10C H 0.6295 0.3124 0.7448 0.192 Uiso 0.793(6) 1 calc R . P B 1
C11 C 0.44024(9) 0.27992(19) 0.67524(7) 0.0505(7) Uani 1 1 d D . . . .
C12 C 0.41093(10) 0.2747(2) 0.69328(9) 0.0798(11) Uani 1 1 d D U . . .
C19 C 0.43921(8) 0.32793(19) 0.59660(7) 0.0493(7) Uani 1 1 d D . . . .
C20 C 0.40411(9) 0.3512(2) 0.56596(7) 0.0795(11) Uani 1 1 d D U . . .
C27 C 0.44558(10) 0.03543(18) 0.60955(8) 0.0520(7) Uani 1 1 d D . . . .
C28 C 0.40941(10) -0.02176(18) 0.60309(8) 0.0841(12) Uani 1 1 d D U . . .
C35 C 0.54012(10) 0.06679(19) 0.67719(7) 0.0522(7) Uani 1 1 d D . . . .
C36 C 0.55916(12) 0.0311(3) 0.71042(7) 0.1027(13) Uani 1 1 d D U . . .
C43 C 0.57164(10) -0.09523(14) 0.59895(7) 0.0500(7) Uani 1 1 d D . . . .
C44 C 0.57699(10) -0.18482(14) 0.60623(7) 0.0699(10) Uani 1 1 d D U . . .
C51 C 0.52788(9) 0.09127(16) 0.54399(6) 0.0447(7) Uani 1 1 d . . . . .
C52 C 0.50285(12) 0.1396(2) 0.51452(8) 0.0741(11) Uani 1 1 d . . . . .
C53 C 0.51704(18) 0.1213(3) 0.48683(9) 0.1163(19) Uani 1 1 d . . . . .
H53A H 0.5065 0.0692 0.4778 0.174 Uiso 1 1 calc GR . . . .
H53B H 0.5469 0.1205 0.4946 0.174 Uiso 1 1 calc DGR . . . .
H53C H 0.5068 0.1624 0.4705 0.174 Uiso 1 1 calc GR . . . .
C54 C 0.5124(2) 0.2267(3) 0.52522(13) 0.134(2) Uani 1 1 d . . . . .
H54A H 0.5054 0.2362 0.5440 0.201 Uiso 1 1 calc GR . . . .
H54B H 0.4964 0.2623 0.5081 0.201 Uiso 1 1 calc GR . . . .
H54C H 0.5416 0.2370 0.5305 0.201 Uiso 1 1 calc GR . . . .
C55 C 0.45685(14) 0.1215(4) 0.50448(13) 0.133(2) Uani 1 1 d . . . . .
H55A H 0.4521 0.0646 0.4996 0.199 Uiso 1 1 calc GR . . . .
H55B H 0.4416 0.1528 0.4856 0.199 Uiso 1 1 calc GR . . . .
H55C H 0.4477 0.1354 0.5218 0.199 Uiso 1 1 calc GR . . . .
C56 C 0.67283(10) 0.02704(18) 0.55425(7) 0.0511(7) Uani 1 1 d . . . . .
C57 C 0.68881(13) -0.0284(2) 0.53417(11) 0.0813(11) Uani 1 1 d . U . . .
C58 C 0.7312(2) -0.0564(4) 0.55520(17) 0.166(3) Uani 1 1 d . U . . .
H58A H 0.7478 -0.0104 0.5657 0.250 Uiso 1 1 calc GR . . . .
H58B H 0.7443 -0.0834 0.5422 0.250 Uiso 1 1 calc GR . . . .
H58C H 0.7290 -0.0934 0.5712 0.250 Uiso 1 1 calc GR . . . .
C59 C 0.6967(2) 0.0232(4) 0.50920(15) 0.146(2) Uani 1 1 d . U . . .
H59A H 0.7017 -0.0111 0.4935 0.219 Uiso 1 1 calc GR . . . .
H59B H 0.7206 0.0569 0.5194 0.219 Uiso 1 1 calc GR . . . .
H59C H 0.6728 0.0568 0.4987 0.219 Uiso 1 1 calc GR . . . .
C60 C 0.6600(2) -0.0938(4) 0.51902(17) 0.155(2) Uani 1 1 d . U . . .
H60A H 0.6543 -0.1245 0.5354 0.232 Uiso 1 1 calc GR . . . .
H60B H 0.6721 -0.1287 0.5075 0.232 Uiso 1 1 calc GR . . . .
H60C H 0.6345 -0.0713 0.5042 0.232 Uiso 1 1 calc GR . . . .
C61 C 0.69539(10) 0.05575(18) 0.63823(7) 0.0497(7) Uani 1 1 d . . . . .
C62 C 0.72413(13) 0.0127(2) 0.66818(9) 0.0807(11) Uani 1 1 d D U . . .
C63 C 0.7350(3) -0.0683(4) 0.65616(17) 0.109(2) Uani 0.674(8) 1 d D U P C 1
H63A H 0.7098 -0.0968 0.6440 0.163 Uiso 0.674(8) 1 calc R . P C 1
H63B H 0.7507 -0.0582 0.6426 0.163 Uiso 0.674(8) 1 calc R . P C 1
H63C H 0.7513 -0.1007 0.6744 0.163 Uiso 0.674(8) 1 calc R . P C 1
C64 C 0.6975(3) -0.0098(5) 0.6882(2) 0.095(2) Uani 0.674(8) 1 d D U P C 1
H64A H 0.6738 -0.0408 0.6750 0.143 Uiso 0.674(8) 1 calc R . P C 1
H64B H 0.7138 -0.0415 0.7066 0.143 Uiso 0.674(8) 1 calc R . P C 1
H64C H 0.6882 0.0390 0.6954 0.143 Uiso 0.674(8) 1 calc R . P C 1
C65 C 0.7606(2) 0.0597(5) 0.6868(2) 0.107(2) Uani 0.674(8) 1 d D U P C 1
H65A H 0.7773 0.0290 0.7054 0.161 Uiso 0.674(8) 1 calc R . P C 1
H65B H 0.7765 0.0720 0.6736 0.161 Uiso 0.674(8) 1 calc R . P C 1
H65C H 0.7519 0.1095 0.6938 0.161 Uiso 0.674(8) 1 calc R . P C 1
C66 C 0.76115(9) 0.27400(19) 0.59505(7) 0.0500(7) Uani 1 1 d . . . . .
C67 C 0.80483(11) 0.2707(2) 0.59518(11) 0.0756(11) Uani 1 1 d . . . . .
C68 C 0.83227(12) 0.2331(3) 0.62695(13) 0.1074(17) Uani 1 1 d . . . . .
H68A H 0.8306 0.2650 0.6446 0.161 Uiso 1 1 calc GR . . . .
H68B H 0.8606 0.2318 0.6280 0.161 Uiso 1 1 calc GR . . . .
H68C H 0.8230 0.1788 0.6284 0.161 Uiso 1 1 calc GR . . . .
C69 C 0.82020(14) 0.3556(3) 0.59171(15) 0.1130(19) Uani 1 1 d . . . . .
H69A H 0.8020 0.3795 0.5719 0.169 Uiso 1 1 calc GR . . . .
H69B H 0.8479 0.3523 0.5914 0.169 Uiso 1 1 calc GR . . . .
H69C H 0.8204 0.3886 0.6096 0.169 Uiso 1 1 calc GR . . . .
C70 C 0.80449(18) 0.2166(4) 0.56770(15) 0.130(2) Uani 1 1 d . . . . .
H70A H 0.7848 0.2372 0.5477 0.195 Uiso 1 1 calc GR . . . .
H70B H 0.7967 0.1625 0.5713 0.195 Uiso 1 1 calc GR . . . .
H70C H 0.8318 0.2157 0.5666 0.195 Uiso 1 1 calc GR . . . .
C71 C 0.65649(9) 0.30950(18) 0.54043(7) 0.0450(6) Uani 1 1 d . . . . .
C72 C 0.63788(13) 0.3263(2) 0.50462(7) 0.0672(9) Uani 1 1 d . U . . .
C73 C 0.6707(2) 0.3739(4) 0.49699(12) 0.1290(19) Uani 1 1 d . U . . .
H73A H 0.6765 0.4234 0.5093 0.193 Uiso 1 1 calc GR . . . .
H73B H 0.6606 0.3864 0.4743 0.193 Uiso 1 1 calc GR . . . .
H73C H 0.6956 0.3420 0.5026 0.193 Uiso 1 1 calc GR . . . .
C74 C 0.62798(17) 0.2492(3) 0.48538(10) 0.1086(16) Uani 1 1 d . U . . .
H74A H 0.6524 0.2156 0.4915 0.163 Uiso 1 1 calc GR . . . .
H74B H 0.6191 0.2618 0.4627 0.163 Uiso 1 1 calc GR . . . .
H74C H 0.6061 0.2209 0.4896 0.163 Uiso 1 1 calc GR . . . .
C75 C 0.60041(19) 0.3782(4) 0.49759(11) 0.140(2) Uani 1 1 d . U . . .
H75A H 0.5812 0.3524 0.5057 0.211 Uiso 1 1 calc GR . . . .
H75B H 0.5873 0.3857 0.4746 0.211 Uiso 1 1 calc GR . . . .
H75C H 0.6085 0.4301 0.5079 0.211 Uiso 1 1 calc GR . . . .
C76 C 0.71040(9) 0.55612(17) 0.60399(8) 0.0520(7) Uani 1 1 d D . . . .
C77 C 0.72782(13) 0.62641(18) 0.59108(10) 0.0898(13) Uani 1 1 d D U . . .
C84 C 0.73340(9) 0.4186(2) 0.67303(7) 0.0604(9) Uani 1 1 d D . . . .
C85 C 0.76836(15) 0.3971(3) 0.70397(10) 0.157(2) Uani 1 1 d D U . . .
C92 C 0.64622(8) 0.62840(15) 0.68793(6) 0.0383(6) Uani 1 1 d . . . . .
C93 C 0.66905(9) 0.68318(17) 0.71611(7) 0.0490(7) Uani 1 1 d . . . . .
C94 C 0.69211(15) 0.6264(3) 0.74335(9) 0.1005(17) Uani 1 1 d . . . . .
H94A H 0.7070 0.6574 0.7624 0.151 Uiso 1 1 calc GR . . . .
H94B H 0.7115 0.5945 0.7373 0.151 Uiso 1 1 calc GR . . . .
H94C H 0.6726 0.5910 0.7477 0.151 Uiso 1 1 calc GR . . . .
C95 C 0.63913(13) 0.7353(3) 0.72531(10) 0.0898(13) Uani 1 1 d . . . . .
H95A H 0.6250 0.7719 0.7079 0.135 Uiso 1 1 calc GR . . . .
H95B H 0.6542 0.7660 0.7444 0.135 Uiso 1 1 calc GR . . . .
H95C H 0.6191 0.7013 0.7295 0.135 Uiso 1 1 calc GR . . . .
C96 C 0.69977(12) 0.7360(2) 0.70811(9) 0.0758(11) Uani 1 1 d . . . . .
H96A H 0.7190 0.7023 0.7027 0.114 Uiso 1 1 calc GR . . . .
H96B H 0.7148 0.7690 0.7265 0.114 Uiso 1 1 calc GR . . . .
H96C H 0.6851 0.7704 0.6901 0.114 Uiso 1 1 calc GR . . . .
C97 C 0.57464(8) 0.55404(14) 0.59911(6) 0.0387(6) Uani 1 1 d . . . . .
C98 C 0.54782(11) 0.53747(18) 0.56424(7) 0.0579(8) Uani 1 1 d . . . . .
C99 C 0.54531(14) 0.4451(2) 0.56229(9) 0.0829(13) Uani 1 1 d . . . . .
H99A H 0.5728 0.4230 0.5681 0.124 Uiso 1 1 calc GR . . . .
H99B H 0.5287 0.4290 0.5406 0.124 Uiso 1 1 calc GR . . . .
H99C H 0.5328 0.4251 0.5769 0.124 Uiso 1 1 calc GR . . . .
C100 C 0.50505(13) 0.5734(3) 0.55584(10) 0.1050(18) Uani 1 1 d . . . . .
H10D H 0.4924 0.5521 0.5702 0.158 Uiso 1 1 calc GR . . . .
H10E H 0.4882 0.5595 0.5339 0.158 Uiso 1 1 calc GR . . . .
H10F H 0.5072 0.6314 0.5580 0.158 Uiso 1 1 calc GR . . . .
C101 C 0.56777(17) 0.5686(3) 0.54130(9) 0.1060(17) Uani 1 1 d . . . . .
H10G H 0.5695 0.6268 0.5426 0.159 Uiso 1 1 calc GR . . . .
H10H H 0.5512 0.5525 0.5196 0.159 Uiso 1 1 calc GR . . . .
H10I H 0.5953 0.5461 0.5472 0.159 Uiso 1 1 calc GR . . . .
C13 C 0.3787(2) 0.2099(4) 0.6793(2) 0.134(4) Uani 0.705(8) 1 d D U P D 1
H13A H 0.3604 0.2079 0.6913 0.202 Uiso 0.705(8) 1 calc R . P D 1
H13B H 0.3629 0.2222 0.6571 0.202 Uiso 0.705(8) 1 calc R . P D 1
H13C H 0.3922 0.1583 0.6807 0.202 Uiso 0.705(8) 1 calc R . P D 1
C15 C 0.3901(2) 0.3548(3) 0.6936(2) 0.118(3) Uani 0.705(8) 1 d D U P D 1
H15A H 0.4109 0.3958 0.7026 0.177 Uiso 0.705(8) 1 calc R . P D 1
H15B H 0.3729 0.3695 0.6719 0.177 Uiso 0.705(8) 1 calc R . P D 1
H15C H 0.3732 0.3502 0.7066 0.177 Uiso 0.705(8) 1 calc R . P D 1
C17 C 0.4382(2) 0.2525(6) 0.72730(13) 0.156(4) Uani 0.705(8) 1 d D U P D 1
H17A H 0.4587 0.2941 0.7361 0.233 Uiso 0.705(8) 1 calc R . P D 1
H17B H 0.4214 0.2474 0.7404 0.233 Uiso 0.705(8) 1 calc R . P D 1
H17C H 0.4518 0.2017 0.7272 0.233 Uiso 0.705(8) 1 calc R . P D 1
C21 C 0.3749(3) 0.2808(5) 0.5533(2) 0.171(5) Uani 0.720(7) 1 d D U P E 1
H21A H 0.3631 0.2656 0.5691 0.256 Uiso 0.720(7) 1 calc R . P E 1
H21B H 0.3530 0.2963 0.5336 0.256 Uiso 0.720(7) 1 calc R . P E 1
H21C H 0.3900 0.2356 0.5493 0.256 Uiso 0.720(7) 1 calc R . P E 1
C23 C 0.4230(2) 0.3761(6) 0.54176(14) 0.141(4) Uani 0.720(7) 1 d D U P E 1
H23A H 0.4383 0.3313 0.5378 0.212 Uiso 0.720(7) 1 calc R . P E 1
H23B H 0.4013 0.3918 0.5219 0.212 Uiso 0.720(7) 1 calc R . P E 1
H23C H 0.4415 0.4212 0.5501 0.212 Uiso 0.720(7) 1 calc R . P E 1
C25 C 0.3800(3) 0.4203(6) 0.57268(18) 0.154(4) Uani 0.720(7) 1 d D U P E 1
H25A H 0.3681 0.4034 0.5882 0.231 Uiso 0.720(7) 1 calc R . P E 1
H25B H 0.3983 0.4656 0.5812 0.231 Uiso 0.720(7) 1 calc R . P E 1
H25C H 0.3581 0.4362 0.5530 0.231 Uiso 0.720(7) 1 calc R . P E 1
C29 C 0.41091(18) -0.0881(3) 0.58026(15) 0.134(3) Uani 0.836(6) 1 d D U P F 1
H29A H 0.4080 -0.0649 0.5597 0.201 Uiso 0.836(6) 1 calc R . P F 1
H29B H 0.4371 -0.1161 0.5890 0.201 Uiso 0.836(6) 1 calc R . P F 1
H29C H 0.3886 -0.1258 0.5775 0.201 Uiso 0.836(6) 1 calc R . P F 1
C31 C 0.36962(15) 0.0258(4) 0.58915(17) 0.136(3) Uani 0.836(6) 1 d D U P F 1
H31A H 0.3673 0.0475 0.5685 0.205 Uiso 0.836(6) 1 calc R . P F 1
H31B H 0.3464 -0.0093 0.5865 0.205 Uiso 0.836(6) 1 calc R . P F 1
H31C H 0.3698 0.0695 0.6035 0.205 Uiso 0.836(6) 1 calc R . P F 1
C33 C 0.4139(2) -0.0565(4) 0.63550(13) 0.156(3) Uani 0.836(6) 1 d D U P F 1
H33A H 0.4395 -0.0867 0.6440 0.233 Uiso 0.836(6) 1 calc R . P F 1
H33B H 0.4143 -0.0132 0.6501 0.233 Uiso 0.836(6) 1 calc R . P F 1
H33C H 0.3909 -0.0920 0.6331 0.233 Uiso 0.836(6) 1 calc R . P F 1
C38 C 0.52554(19) 0.0029(5) 0.72184(18) 0.120(2) Uani 0.632(6) 1 d D U P G 1
H38A H 0.5064 0.0466 0.7200 0.180 Uiso 0.632(6) 1 calc R . P G 1
H38B H 0.5110 -0.0420 0.7088 0.180 Uiso 0.632(6) 1 calc R . P G 1
H38C H 0.5377 -0.0140 0.7440 0.180 Uiso 0.632(6) 1 calc R . P G 1
C40 C 0.5825(2) 0.0983(4) 0.73254(17) 0.126(2) Uani 0.632(6) 1 d D U P G 1
H40A H 0.5639 0.1429 0.7311 0.189 Uiso 0.632(6) 1 calc R . P G 1
H40B H 0.5934 0.0787 0.7544 0.189 Uiso 0.632(6) 1 calc R . P G 1
H40C H 0.6049 0.1163 0.7263 0.189 Uiso 0.632(6) 1 calc R . P G 1
C42 C 0.5889(2) -0.0371(4) 0.71331(18) 0.121(2) Uani 0.632(6) 1 d D U P G 1
H42A H 0.6105 -0.0193 0.7060 0.181 Uiso 0.632(6) 1 calc R . P G 1
H42B H 0.6011 -0.0540 0.7355 0.181 Uiso 0.632(6) 1 calc R . P G 1
H42C H 0.5743 -0.0820 0.7003 0.181 Uiso 0.632(6) 1 calc R . P G 1
C45 C 0.6135(3) -0.2227(7) 0.6006(4) 0.080(3) Uani 0.257(9) 1 d D U P H 1
H45A H 0.6383 -0.1924 0.6120 0.120 Uiso 0.257(9) 1 calc R . P H 1
H45B H 0.6168 -0.2778 0.6082 0.120 Uiso 0.257(9) 1 calc R . P H 1
H45C H 0.6086 -0.2221 0.5779 0.120 Uiso 0.257(9) 1 calc R . P H 1
C47 C 0.5378(2) -0.2317(6) 0.5884(3) 0.073(3) Uani 0.257(9) 1 d D U P H 1
H47A H 0.5147 -0.2071 0.5922 0.109 Uiso 0.257(9) 1 calc R . P H 1
H47B H 0.5327 -0.2312 0.5656 0.109 Uiso 0.257(9) 1 calc DR . P H 1
H47C H 0.5410 -0.2868 0.5960 0.109 Uiso 0.257(9) 1 calc R . P H 1
C49 C 0.5846(5) -0.1845(8) 0.64190(12) 0.075(3) Uani 0.257(9) 1 d D U P H 1
H49A H 0.5613 -0.1603 0.6454 0.112 Uiso 0.257(9) 1 calc R . P H 1
H49B H 0.5882 -0.2394 0.6499 0.112 Uiso 0.257(9) 1 calc R . P H 1
H49C H 0.6093 -0.1538 0.6532 0.112 Uiso 0.257(9) 1 calc R . P H 1
C78 C 0.7401(3) 0.6952(4) 0.61522(17) 0.128(2) Uani 0.664(5) 1 d D U P I 1
H78A H 0.7164 0.7115 0.6203 0.192 Uiso 0.664(5) 1 calc R . P I 1
H78B H 0.7620 0.6775 0.6346 0.192 Uiso 0.664(5) 1 calc R . P I 1
H78C H 0.7496 0.7404 0.6061 0.192 Uiso 0.664(5) 1 calc R . P I 1
C80 C 0.6925(2) 0.6529(4) 0.56087(17) 0.136(2) Uani 0.664(5) 1 d D U P I 1
H80A H 0.6693 0.6698 0.5664 0.204 Uiso 0.664(5) 1 calc R . P I 1
H80B H 0.7015 0.6975 0.5511 0.204 Uiso 0.664(5) 1 calc R . P I 1
H80C H 0.6843 0.6084 0.5459 0.204 Uiso 0.664(5) 1 calc R . P I 1
C82 C 0.7645(2) 0.5998(4) 0.5828(2) 0.126(2) Uani 0.664(5) 1 d D U P I 1
H82A H 0.7563 0.5561 0.5674 0.190 Uiso 0.664(5) 1 calc R . P I 1
H82B H 0.7742 0.6446 0.5735 0.190 Uiso 0.664(5) 1 calc R . P I 1
H82C H 0.7865 0.5817 0.6020 0.190 Uiso 0.664(5) 1 calc R . P I 1
C86 C 0.7875(2) 0.4750(4) 0.7205(2) 0.162(3) Uani 0.643(5) 1 d D U P J 2
H86A H 0.7662 0.5085 0.7233 0.243 Uiso 0.643(5) 1 calc R . P J 2
H86B H 0.8083 0.4629 0.7413 0.243 Uiso 0.643(5) 1 calc R . P J 2
H86C H 0.8000 0.5033 0.7075 0.243 Uiso 0.643(5) 1 calc R . P J 2
C88 C 0.8015(2) 0.3446(6) 0.69953(18) 0.159(3) Uani 0.643(5) 1 d D U P J 2
H88A H 0.8227 0.3335 0.7202 0.238 Uiso 0.643(5) 1 calc R . P J 2
H88B H 0.7894 0.2945 0.6894 0.238 Uiso 0.643(5) 1 calc R . P J 2
H88C H 0.8137 0.3724 0.6861 0.238 Uiso 0.643(5) 1 calc R . P J 2
C90 C 0.7486(2) 0.3535(6) 0.7246(2) 0.166(3) Uani 0.643(5) 1 d D U P J 2
H90A H 0.7275 0.3873 0.7273 0.250 Uiso 0.643(5) 1 calc R . P J 2
H90B H 0.7364 0.3036 0.7142 0.250 Uiso 0.643(5) 1 calc R . P J 2
H90C H 0.7695 0.3417 0.7453 0.250 Uiso 0.643(5) 1 calc R . P J 2
C14 C 0.3706(3) 0.2999(11) 0.6674(3) 0.140(7) Uani 0.295(8) 1 d D U P D 2
H14A H 0.3647 0.2648 0.6490 0.209 Uiso 0.295(8) 1 calc R . P D 2
H14B H 0.3485 0.2961 0.6757 0.209 Uiso 0.295(8) 1 calc R . P D 2
H14C H 0.3728 0.3550 0.6611 0.209 Uiso 0.295(8) 1 calc R . P D 2
C16 C 0.4204(6) 0.3293(8) 0.7222(3) 0.128(7) Uani 0.295(8) 1 d D U P D 2
H16A H 0.4224 0.3845 0.7159 0.191 Uiso 0.295(8) 1 calc R . P D 2
H16B H 0.3985 0.3251 0.7306 0.191 Uiso 0.295(8) 1 calc R . P D 2
H16C H 0.4463 0.3133 0.7385 0.191 Uiso 0.295(8) 1 calc R . P D 2
C18 C 0.4077(5) 0.1881(4) 0.7029(4) 0.104(5) Uani 0.295(8) 1 d D U P D 2
H18A H 0.4016 0.1536 0.6843 0.156 Uiso 0.295(8) 1 calc R . P D 2
H18B H 0.4336 0.1719 0.7192 0.156 Uiso 0.295(8) 1 calc R . P D 2
H18C H 0.3858 0.1837 0.7113 0.156 Uiso 0.295(8) 1 calc R . P D 2
C22 C 0.4019(7) 0.2936(9) 0.5391(3) 0.109(4) Uani 0.280(7) 1 d D U P E 2
H22A H 0.3997 0.2389 0.5458 0.164 Uiso 0.280(7) 1 calc R . P E 2
H22B H 0.3780 0.3063 0.5203 0.164 Uiso 0.280(7) 1 calc R . P E 2
H22C H 0.4267 0.2989 0.5341 0.164 Uiso 0.280(7) 1 calc R . P E 2
C24 C 0.4076(5) 0.4374(4) 0.5562(4) 0.111(5) Uani 0.280(7) 1 d D U P E 2
H24A H 0.4318 0.4429 0.5505 0.167 Uiso 0.280(7) 1 calc R . P E 2
H24B H 0.3832 0.4515 0.5379 0.167 Uiso 0.280(7) 1 calc R . P E 2
H24C H 0.4100 0.4731 0.5739 0.167 Uiso 0.280(7) 1 calc R . P E 2
C26 C 0.3665(3) 0.3407(12) 0.5750(4) 0.102(4) Uani 0.280(7) 1 d D U P E 2
H26A H 0.3648 0.2853 0.5812 0.152 Uiso 0.280(7) 1 calc R . P E 2
H26B H 0.3687 0.3759 0.5929 0.152 Uiso 0.280(7) 1 calc R . P E 2
H26C H 0.3419 0.3543 0.5569 0.152 Uiso 0.280(7) 1 calc R . P E 2
C30 C 0.3879(6) -0.0225(15) 0.56693(13) 0.107(6) Uani 0.164(6) 1 d D U P F 2
H30A H 0.4070 -0.0401 0.5571 0.161 Uiso 0.164(6) 1 calc R . P F 2
H30B H 0.3646 -0.0591 0.5611 0.161 Uiso 0.164(6) 1 calc R . P F 2
H30C H 0.3782 0.0312 0.5595 0.161 Uiso 0.164(6) 1 calc R . P F 2
C32 C 0.3800(5) 0.0056(12) 0.6191(5) 0.093(5) Uani 0.164(6) 1 d D U P F 2
H32A H 0.3943 0.0057 0.6422 0.140 Uiso 0.164(6) 1 calc R . P F 2
H32B H 0.3703 0.0594 0.6120 0.140 Uiso 0.164(6) 1 calc R . P F 2
H32C H 0.3568 -0.0309 0.6135 0.140 Uiso 0.164(6) 1 calc R . P F 2
C34 C 0.4267(6) -0.1044(6) 0.6151(6) 0.099(5) Uani 0.164(6) 1 d D U P F 2
H34A H 0.4404 -0.1029 0.6383 0.149 Uiso 0.164(6) 1 calc R . P F 2
H34B H 0.4045 -0.1433 0.6094 0.149 Uiso 0.164(6) 1 calc R . P F 2
H34C H 0.4464 -0.1198 0.6055 0.149 Uiso 0.164(6) 1 calc R . P F 2
C37 C 0.5361(4) -0.0480(5) 0.7056(3) 0.116(3) Uani 0.368(6) 1 d D U P G 2
H37A H 0.5067 -0.0377 0.6984 0.174 Uiso 0.368(6) 1 calc GR . P G 2
H37B H 0.5448 -0.0774 0.7256 0.174 Uiso 0.368(6) 1 calc GR . P G 2
H37C H 0.5420 -0.0797 0.6896 0.174 Uiso 0.368(6) 1 calc GR . P G 2
C39 C 0.5539(4) 0.0746(7) 0.7383(2) 0.124(3) Uani 0.368(6) 1 d D U P G 2
H39A H 0.5249 0.0868 0.7331 0.187 Uiso 0.368(6) 1 calc R . P G 2
H39B H 0.5637 0.0407 0.7572 0.187 Uiso 0.368(6) 1 calc R . P G 2
H39C H 0.5696 0.1242 0.7424 0.187 Uiso 0.368(6) 1 calc R . P G 2
C41 C 0.60439(19) 0.0125(8) 0.7187(3) 0.114(3) Uani 0.368(6) 1 d D U P G 2
H41A H 0.6081 -0.0154 0.7009 0.172 Uiso 0.368(6) 1 calc R . P G 2
H41B H 0.6200 0.0623 0.7229 0.172 Uiso 0.368(6) 1 calc R . P G 2
H41C H 0.6141 -0.0212 0.7376 0.172 Uiso 0.368(6) 1 calc R . P G 2
C46 C 0.5910(2) -0.2265(3) 0.58172(15) 0.089(2) Uani 0.743(9) 1 d D U P H 2
H46A H 0.5697 -0.2218 0.5606 0.134 Uiso 0.743(9) 1 calc R . P H 2
H46B H 0.6162 -0.2014 0.5817 0.134 Uiso 0.743(9) 1 calc R . P H 2
H46C H 0.5962 -0.2829 0.5873 0.134 Uiso 0.743(9) 1 calc R . P H 2
C48 C 0.53681(17) -0.2219(3) 0.6056(2) 0.110(3) Uani 0.743(9) 1 d D U P H 2
H48A H 0.5161 -0.2169 0.5842 0.164 Uiso 0.743(9) 1 calc R . P H 2
H48B H 0.5412 -0.2784 0.6113 0.164 Uiso 0.743(9) 1 calc R . P H 2
H48C H 0.5275 -0.1943 0.6207 0.164 Uiso 0.743(9) 1 calc R . P H 2
C50 C 0.6101(2) -0.1918(4) 0.63937(12) 0.168(4) Uani 0.743(9) 1 d D U P H 2
H50A H 0.6354 -0.1678 0.6393 0.252 Uiso 0.743(9) 1 calc R . P H 2
H50B H 0.6012 -0.1639 0.6547 0.252 Uiso 0.743(9) 1 calc R . P H 2
H50C H 0.6148 -0.2480 0.6453 0.252 Uiso 0.743(9) 1 calc R . P H 2
C79 C 0.7117(4) 0.7077(4) 0.5969(4) 0.128(2) Uani 0.336(5) 1 d D U P I 2
H79A H 0.7161 0.7131 0.6195 0.192 Uiso 0.336(5) 1 calc R . P I 2
H79B H 0.7262 0.7503 0.5907 0.192 Uiso 0.336(5) 1 calc R . P I 2
H79C H 0.6824 0.7115 0.5844 0.192 Uiso 0.336(5) 1 calc R . P I 2
C81 C 0.7212(5) 0.6166(8) 0.55574(17) 0.132(2) Uani 0.336(5) 1 d D U P I 2
H81A H 0.7316 0.5647 0.5524 0.198 Uiso 0.336(5) 1 calc R . P I 2
H81B H 0.6920 0.6201 0.5430 0.198 Uiso 0.336(5) 1 calc R . P I 2
H81C H 0.7358 0.6589 0.5493 0.198 Uiso 0.336(5) 1 calc R . P I 2
C83 C 0.77355(19) 0.6184(8) 0.6114(3) 0.130(2) Uani 0.336(5) 1 d D U P I 2
H83A H 0.7835 0.5665 0.6075 0.195 Uiso 0.336(5) 1 calc R . P I 2
H83B H 0.7888 0.6608 0.6058 0.195 Uiso 0.336(5) 1 calc R . P I 2
H83C H 0.7774 0.6229 0.6339 0.195 Uiso 0.336(5) 1 calc R . P I 2
C87 C 0.8049(3) 0.4378(9) 0.6995(3) 0.163(3) Uani 0.357(5) 1 d D U P J 1
H87A H 0.8296 0.4281 0.7181 0.244 Uiso 0.357(5) 1 calc R . P J 1
H87B H 0.8086 0.4162 0.6806 0.244 Uiso 0.357(5) 1 calc R . P J 1
H87C H 0.7999 0.4952 0.6968 0.244 Uiso 0.357(5) 1 calc R . P J 1
C89 C 0.7741(4) 0.3064(4) 0.7043(3) 0.161(3) Uani 0.357(5) 1 d D U P J 1
H89A H 0.7963 0.2908 0.7239 0.242 Uiso 0.357(5) 1 calc R . P J 1
H89B H 0.7487 0.2801 0.7033 0.242 Uiso 0.357(5) 1 calc R . P J 1
H89C H 0.7808 0.2905 0.6860 0.242 Uiso 0.357(5) 1 calc R . P J 1
C91 C 0.7654(4) 0.4240(9) 0.7354(2) 0.160(3) Uani 0.357(5) 1 d D U P J 1
H91A H 0.7897 0.4061 0.7531 0.241 Uiso 0.357(5) 1 calc R . P J 1
H91B H 0.7637 0.4822 0.7358 0.241 Uiso 0.357(5) 1 calc R . P J 1
H91C H 0.7410 0.4008 0.7376 0.241 Uiso 0.357(5) 1 calc R . P J 1
S1 S 0.6502(11) 0.2386(18) 0.6828(8) 0.223(9) Uani 0.124(6) 1 d D U P K 1
O3 O 0.6857(12) 0.2860(19) 0.6926(10) 0.185(15) Uani 0.124(6) 1 d D U P K 1
O4 O 0.6485(13) 0.179(2) 0.7052(12) 0.204(14) Uani 0.124(6) 1 d D U P K 1
O1 O 0.6548(12) 0.181(3) 0.6710(11) 0.220(15) Uani 0.142(9) 1 d D U P L 2
O2 O 0.6064(12) 0.263(3) 0.6837(10) 0.222(16) Uani 0.142(9) 1 d D U P L 2
O6 O 0.5970(8) 0.2758(11) 0.6299(7) 0.116(11) Uani 0.156(8) 1 d D U P M 3
O74 O 0.6186(17) 0.189(2) 0.6755(9) 0.232(14) Uani 0.156(8) 1 d D U P M 3
S4 S 0.6213(12) 0.2640(16) 0.6616(7) 0.197(9) Uani 0.156(8) 1 d D U P M 3
S1A S 0.6205(12) 0.2371(15) 0.6588(7) 0.179(8) Uani 0.142(9) 1 d D U P L 2
C5A C 0.4904(2) 0.7092(4) 0.6800(2) 0.0967(17) Uani 0.629(8) 1 d D U P A 2
H5AA H 0.5121 0.7164 0.6714 0.145 Uiso 0.629(8) 1 calc R . P A 2
H5AB H 0.4724 0.7558 0.6747 0.145 Uiso 0.629(8) 1 calc R . P A 2
H5AC H 0.5025 0.7030 0.7030 0.145 Uiso 0.629(8) 1 calc R . P A 2
C4A C 0.4472(3) 0.6568(4) 0.62746(19) 0.0910(18) Uani 0.629(8) 1 d D U P A 2
H4AA H 0.4698 0.6689 0.6204 0.136 Uiso 0.629(8) 1 calc R . P A 2
H4AB H 0.4315 0.6118 0.6153 0.136 Uiso 0.629(8) 1 calc R . P A 2
H4AC H 0.4294 0.7035 0.6241 0.136 Uiso 0.629(8) 1 calc R . P A 2
C3A C 0.4312(4) 0.6156(8) 0.6760(4) 0.090(2) Uani 0.629(8) 1 d D U P A 2
H3AA H 0.4154 0.6641 0.6753 0.135 Uiso 0.629(8) 1 calc R . P A 2
H3AB H 0.4135 0.5751 0.6622 0.135 Uiso 0.629(8) 1 calc R . P A 2
H3AC H 0.4422 0.5955 0.6978 0.135 Uiso 0.629(8) 1 calc R . P A 2
C8A C 0.5890(9) 0.3098(10) 0.7572(6) 0.106(5) Uani 0.207(6) 1 d D U P B 2
H8AA H 0.5611 0.2926 0.7448 0.159 Uiso 0.207(6) 1 calc R . P B 2
H8AB H 0.6082 0.2818 0.7498 0.159 Uiso 0.207(6) 1 calc R . P B 2
H8AC H 0.5953 0.2977 0.7796 0.159 Uiso 0.207(6) 1 calc R . P B 2
C10A C 0.6322(7) 0.4417(17) 0.7696(4) 0.093(5) Uani 0.207(6) 1 d D U P B 2
H10J H 0.6290 0.4985 0.7643 0.139 Uiso 0.207(6) 1 calc R . P B 2
H10K H 0.6404 0.4351 0.7926 0.139 Uiso 0.207(6) 1 calc R . P B 2
H10L H 0.6533 0.4192 0.7627 0.139 Uiso 0.207(6) 1 calc R . P B 2
C9A C 0.5622(8) 0.424(2) 0.7692(6) 0.117(6) Uani 0.207(6) 1 d D U P B 2
H9AA H 0.5361 0.3965 0.7586 0.175 Uiso 0.207(6) 1 calc R . P B 2
H9AB H 0.5733 0.4085 0.7916 0.175 Uiso 0.207(6) 1 calc R . P B 2
H9AC H 0.5579 0.4815 0.7674 0.175 Uiso 0.207(6) 1 calc R . P B 2
C63A C 0.7610(5) -0.0159(12) 0.6593(4) 0.107(3) Uani 0.326(8) 1 d D U P C 2
H63D H 0.7703 0.0280 0.6494 0.160 Uiso 0.326(8) 1 calc R . P C 2
H63E H 0.7833 -0.0330 0.6785 0.160 Uiso 0.326(8) 1 calc R . P C 2
H63F H 0.7523 -0.0607 0.6445 0.160 Uiso 0.326(8) 1 calc R . P C 2
C65A C 0.7443(5) 0.0832(9) 0.6928(4) 0.094(3) Uani 0.326(8) 1 d D U P C 2
H65D H 0.7568 0.1219 0.6829 0.142 Uiso 0.326(8) 1 calc R . P C 2
H65E H 0.7232 0.1095 0.6986 0.142 Uiso 0.326(8) 1 calc R . P C 2
H65F H 0.7652 0.0611 0.7118 0.142 Uiso 0.326(8) 1 calc R . P C 2
C64A C 0.7057(6) -0.0442(10) 0.6833(5) 0.099(3) Uani 0.326(8) 1 d D U P C 2
H64D H 0.7270 -0.0674 0.7019 0.149 Uiso 0.326(8) 1 calc R . P C 2
H64E H 0.6855 -0.0169 0.6900 0.149 Uiso 0.326(8) 1 calc R . P C 2
H64F H 0.6923 -0.0867 0.6683 0.149 Uiso 0.326(8) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9159(14) . ?
Cr1 F8 1.9198(14) . ?
Cr1 O7 1.9462(19) . ?
Cr1 O9 1.9626(19) . ?
Cr1 O36 1.9571(18) . ?
Cr1 O38 1.9641(19) . ?
Cr2 F1 1.9068(15) . ?
Cr2 F2 1.9075(15) . ?
Cr2 O8 1.953(2) . ?
Cr2 O10 1.957(2) . ?
Cr2 O11 1.957(2) . ?
Cr2 O13 1.963(2) . ?
Cr3 F2 1.9095(14) . ?
Cr3 F3 1.9128(16) . ?
Cr3 O12 1.956(2) . ?
Cr3 O14 1.953(2) . ?
Cr3 O15 1.951(2) . ?
Cr3 O17 1.954(2) . ?
Cr4 F3 1.9185(14) . ?
Cr4 F4 1.9194(16) . ?
Cr4 O16 1.949(2) . ?
Cr4 O18 1.955(2) . ?
Cr4 O19 1.949(2) . ?
Cr4 O21 1.949(2) . ?
Cr5 F4 1.9243(15) . ?
Cr5 F5 1.9133(14) . ?
Cr5 O20 1.953(2) . ?
Cr5 O22 1.9534(19) . ?
Cr5 O23 1.965(2) . ?
Cr5 O25 1.9621(19) . ?
Cr6 F5 1.9072(15) . ?
Cr6 F6 1.9081(15) . ?
Cr6 O24 1.956(2) . ?
Cr6 O26 1.956(2) . ?
Cr6 O27 1.953(2) . ?
Cr6 O29 1.9663(19) . ?
Cr7 F6 1.9122(15) . ?
Cr7 F7 1.9036(14) . ?
Cr7 O28 1.9565(19) . ?
Cr7 O30 1.9515(19) . ?
Cr7 O31 1.959(2) . ?
Cr7 O33 1.955(2) . ?
Cr8 F7 1.9147(14) . ?
Cr8 F8 1.9224(15) . ?
Cr8 O32 1.955(2) . ?
Cr8 O34 1.9596(19) . ?
Cr8 O35 1.9529(19) . ?
Cr8 O37 1.9582(18) . ?
O7 C1 1.251(3) . ?
O8 C1 1.251(3) . ?
O9 C6 1.251(3) . ?
O10 C6 1.260(3) . ?
O11 C11 1.246(4) . ?
O12 C11 1.234(4) . ?
O13 C19 1.245(3) . ?
O14 C19 1.250(4) . ?
O15 C27 1.236(4) . ?
O16 C27 1.230(4) . ?
O17 C35 1.253(4) . ?
O18 C35 1.243(4) . ?
O19 C43 1.248(4) . ?
O20 C43 1.246(4) . ?
O21 C51 1.253(4) . ?
O22 C51 1.248(4) . ?
O23 C56 1.245(4) . ?
O24 C56 1.251(4) . ?
O25 C61 1.248(4) . ?
O26 C61 1.261(4) . ?
O27 C66 1.251(4) . ?
O28 C66 1.257(3) . ?
O29 C71 1.257(3) . ?
O30 C71 1.261(3) . ?
O31 C76 1.256(4) . ?
O32 C76 1.250(4) . ?
O33 C84 1.250(4) . ?
O34 C84 1.258(4) . ?
O35 C92 1.255(3) . ?
O36 C92 1.255(3) . ?
O37 C97 1.256(3) . ?
O38 C97 1.259(3) . ?
C1 C2 1.522(4) . ?
C2 C3 1.559(12) . ?
C2 C4 1.447(12) . ?
C2 C5 1.618(12) . ?
C2 C5A 1.531(7) . ?
C2 C4A 1.621(8) . ?
C2 C3A 1.471(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.525(4) . ?
C7 C8 1.514(7) . ?
C7 C9 1.516(8) . ?
C7 C10 1.520(8) . ?
C7 C8A 1.514(16) . ?
C7 C10A 1.481(16) . ?
C7 C9A 1.535(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.518(3) . ?
C12 C13 1.515(3) . ?
C12 C15 1.519(3) . ?
C12 C17 1.520(3) . ?
C12 C14 1.519(3) . ?
C12 C16 1.517(3) . ?
C12 C18 1.518(3) . ?
C19 C20 1.519(3) . ?
C20 C21 1.518(3) . ?
C20 C23 1.517(3) . ?
C20 C25 1.518(3) . ?
C20 C22 1.518(3) . ?
C20 C24 1.517(3) . ?
C20 C26 1.517(3) . ?
C27 C28 1.519(3) . ?
C28 C29 1.519(3) . ?
C28 C31 1.518(3) . ?
C28 C33 1.518(3) . ?
C28 C30 1.518(3) . ?
C28 C32 1.518(3) . ?
C28 C34 1.519(3) . ?
C35 C36 1.513(3) . ?
C36 C38 1.513(3) . ?
C36 C40 1.517(3) . ?
C36 C42 1.511(3) . ?
C36 C37 1.516(3) . ?
C36 C39 1.511(3) . ?
C36 C41 1.513(3) . ?
C43 C44 1.522(2) . ?
C44 C45 1.520(3) . ?
C44 C47 1.521(3) . ?
C44 C49 1.523(3) . ?
C44 C46 1.523(3) . ?
C44 C48 1.519(3) . ?
C44 C50 1.517(3) . ?
C51 C52 1.521(4) . ?
C52 C53 1.524(6) . ?
C52 C54 1.523(6) . ?
C52 C55 1.528(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.528(4) . ?
C57 C58 1.508(7) . ?
C57 C59 1.512(7) . ?
C57 C60 1.467(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.529(4) . ?
C62 C63 1.548(8) . ?
C62 C64 1.552(8) . ?
C62 C65 1.466(8) . ?
C62 C63A 1.549(13) . ?
C62 C65A 1.587(13) . ?
C62 C64A 1.444(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.520(4) . ?
C67 C68 1.530(6) . ?
C67 C69 1.537(6) . ?
C67 C70 1.522(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.522(4) . ?
C72 C73 1.526(6) . ?
C72 C74 1.512(6) . ?
C72 C75 1.499(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.525(3) . ?
C77 C78 1.525(3) . ?
C77 C80 1.526(3) . ?
C77 C82 1.523(3) . ?
C77 C79 1.523(3) . ?
C77 C81 1.524(3) . ?
C77 C83 1.525(3) . ?
C84 C85 1.518(3) . ?
C85 C86 1.521(4) . ?
C85 C88 1.517(4) . ?
C85 C90 1.520(4) . ?
C85 C87 1.520(4) . ?
C85 C89 1.520(4) . ?
C85 C91 1.518(4) . ?
C92 C93 1.525(4) . ?
C93 C94 1.521(5) . ?
C93 C95 1.523(5) . ?
C93 C96 1.524(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.526(4) . ?
C98 C99 1.539(4) . ?
C98 C100 1.519(5) . ?
C98 C101 1.526(6) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.395(19) . ?
S1 O4 1.429(19) . ?
O1 S1A 1.453(19) . ?
O2 S1A 1.440(19) . ?
O6 S4 1.380(19) . ?
O74 S4 1.407(19) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.71(6) . . ?
F1 Cr1 O7 92.71(7) . . ?
F1 Cr1 O9 90.22(7) . . ?
F1 Cr1 O36 177.33(8) . . ?
F1 Cr1 O38 85.31(7) . . ?
F8 Cr1 O7 175.87(8) . . ?
F8 Cr1 O9 90.08(8) . . ?
F8 Cr1 O36 90.15(7) . . ?
F8 Cr1 O38 90.08(7) . . ?
O7 Cr1 O9 92.23(9) . . ?
O7 Cr1 O36 86.55(8) . . ?
O7 Cr1 O38 87.88(9) . . ?
O9 Cr1 O38 175.53(8) . . ?
O36 Cr1 O9 87.25(8) . . ?
O36 Cr1 O38 97.22(8) . . ?
F1 Cr2 F2 89.01(6) . . ?
F1 Cr2 O8 92.04(8) . . ?
F1 Cr2 O10 90.74(8) . . ?
F1 Cr2 O11 178.39(8) . . ?
F1 Cr2 O13 90.71(8) . . ?
F2 Cr2 O8 178.58(9) . . ?
F2 Cr2 O10 89.22(8) . . ?
F2 Cr2 O11 92.12(8) . . ?
F2 Cr2 O13 91.72(8) . . ?
O8 Cr2 O10 91.72(10) . . ?
O8 Cr2 O11 86.85(10) . . ?
O8 Cr2 O13 87.32(10) . . ?
O10 Cr2 O11 88.13(10) . . ?
O10 Cr2 O13 178.29(10) . . ?
O11 Cr2 O13 90.40(11) . . ?
F2 Cr3 F3 90.42(6) . . ?
F2 Cr3 O12 91.04(8) . . ?
F2 Cr3 O14 92.09(8) . . ?
F2 Cr3 O15 176.64(9) . . ?
F2 Cr3 O17 89.90(8) . . ?
F3 Cr3 O12 178.24(8) . . ?
F3 Cr3 O14 90.62(9) . . ?
F3 Cr3 O15 92.93(9) . . ?
F3 Cr3 O17 90.70(8) . . ?
O14 Cr3 O12 90.30(12) . . ?
O14 Cr3 O17 177.60(10) . . ?
O15 Cr3 O12 85.61(10) . . ?
O15 Cr3 O14 87.66(11) . . ?
O15 Cr3 O17 90.27(12) . . ?
O17 Cr3 O12 88.32(11) . . ?
F3 Cr4 F4 91.97(6) . . ?
F3 Cr4 O16 92.16(8) . . ?
F3 Cr4 O18 90.46(8) . . ?
F3 Cr4 O19 176.62(9) . . ?
F3 Cr4 O21 87.40(8) . . ?
F4 Cr4 O16 175.68(8) . . ?
F4 Cr4 O18 90.12(9) . . ?
F4 Cr4 O19 90.51(9) . . ?
F4 Cr4 O21 90.24(8) . . ?
O16 Cr4 O18 91.12(11) . . ?
O16 Cr4 O19 85.42(10) . . ?
O19 Cr4 O18 87.24(11) . . ?
O21 Cr4 O16 88.67(10) . . ?
O21 Cr4 O18 177.84(10) . . ?
O21 Cr4 O19 94.89(10) . . ?
F4 Cr5 O20 91.99(8) . . ?
F4 Cr5 O22 90.19(8) . . ?
F4 Cr5 O23 177.82(8) . . ?
F4 Cr5 O25 90.43(8) . . ?
F5 Cr5 F4 89.92(6) . . ?
F5 Cr5 O20 177.32(8) . . ?
F5 Cr5 O22 87.64(7) . . ?
F5 Cr5 O23 91.86(8) . . ?
F5 Cr5 O25 91.15(7) . . ?
O20 Cr5 O22 94.25(9) . . ?
O20 Cr5 O23 86.29(9) . . ?
O20 Cr5 O25 86.95(9) . . ?
O22 Cr5 O23 88.62(9) . . ?
O22 Cr5 O25 178.63(9) . . ?
O25 Cr5 O23 90.80(10) . . ?
F5 Cr6 F6 89.79(6) . . ?
F5 Cr6 O24 93.24(8) . . ?
F5 Cr6 O26 91.30(8) . . ?
F5 Cr6 O27 179.45(9) . . ?
F5 Cr6 O29 89.49(8) . . ?
F6 Cr6 O24 176.96(8) . . ?
F6 Cr6 O26 90.16(8) . . ?
F6 Cr6 O27 90.01(8) . . ?
F6 Cr6 O29 92.42(7) . . ?
O24 Cr6 O26 89.64(10) . . ?
O24 Cr6 O29 87.74(9) . . ?
O26 Cr6 O29 177.30(9) . . ?
O27 Cr6 O24 86.95(9) . . ?
O27 Cr6 O26 88.18(9) . . ?
O27 Cr6 O29 91.03(9) . . ?
F6 Cr7 O28 92.41(7) . . ?
F6 Cr7 O30 90.92(8) . . ?
F6 Cr7 O31 178.37(8) . . ?
F6 Cr7 O33 89.41(8) . . ?
F7 Cr7 F6 89.17(6) . . ?
F7 Cr7 O28 177.85(8) . . ?
F7 Cr7 O30 90.63(7) . . ?
F7 Cr7 O31 91.78(8) . . ?
F7 Cr7 O33 91.05(7) . . ?
O28 Cr7 O31 86.67(9) . . ?
O30 Cr7 O28 90.81(9) . . ?
O30 Cr7 O31 87.75(9) . . ?
O30 Cr7 O33 178.29(9) . . ?
O33 Cr7 O28 87.51(9) . . ?
O33 Cr7 O31 91.90(10) . . ?
F7 Cr8 F8 89.43(6) . . ?
F7 Cr8 O32 93.38(8) . . ?
F7 Cr8 O34 90.35(8) . . ?
F7 Cr8 O35 177.76(8) . . ?
F7 Cr8 O37 85.29(7) . . ?
F8 Cr8 O32 176.43(8) . . ?
F8 Cr8 O34 90.43(8) . . ?
F8 Cr8 O35 90.49(7) . . ?
F8 Cr8 O37 90.51(7) . . ?
O32 Cr8 O34 91.74(10) . . ?
O32 Cr8 O37 87.54(9) . . ?
O35 Cr8 O32 86.78(9) . . ?
O35 Cr8 O34 87.41(9) . . ?
O35 Cr8 O37 96.95(8) . . ?
O37 Cr8 O34 175.53(8) . . ?
Cr2 F1 Cr1 124.96(8) . . ?
Cr2 F2 Cr3 124.54(8) . . ?
Cr3 F3 Cr4 124.32(7) . . ?
Cr4 F4 Cr5 124.50(7) . . ?
Cr6 F5 Cr5 124.25(7) . . ?
Cr6 F6 Cr7 123.64(8) . . ?
Cr7 F7 Cr8 123.90(7) . . ?
Cr1 F8 Cr8 124.91(7) . . ?
C1 O7 Cr1 135.07(18) . . ?
C1 O8 Cr2 133.97(19) . . ?
C6 O9 Cr1 132.95(18) . . ?
C6 O10 Cr2 134.74(19) . . ?
C11 O11 Cr2 134.8(2) . . ?
C11 O12 Cr3 134.9(2) . . ?
C19 O13 Cr2 133.76(19) . . ?
C19 O14 Cr3 135.76(19) . . ?
C27 O15 Cr3 134.4(2) . . ?
C27 O16 Cr4 136.25(19) . . ?
C35 O17 Cr3 134.9(2) . . ?
C35 O18 Cr4 134.2(2) . . ?
C43 O19 Cr4 134.84(19) . . ?
C43 O20 Cr5 133.62(19) . . ?
C51 O21 Cr4 133.81(19) . . ?
C51 O22 Cr5 132.81(19) . . ?
C56 O23 Cr5 131.5(2) . . ?
C56 O24 Cr6 135.1(2) . . ?
C61 O25 Cr5 136.12(18) . . ?
C61 O26 Cr6 130.78(19) . . ?
C66 O27 Cr6 130.02(19) . . ?
C66 O28 Cr7 133.7(2) . . ?
C71 O29 Cr6 135.24(19) . . ?
C71 O30 Cr7 129.26(18) . . ?
C76 O31 Cr7 131.2(2) . . ?
C76 O32 Cr8 134.45(19) . . ?
C84 O33 Cr7 134.93(19) . . ?
C84 O34 Cr8 129.6(2) . . ?
C92 O35 Cr8 133.22(18) . . ?
C92 O36 Cr1 134.04(17) . . ?
C97 O37 Cr8 130.74(17) . . ?
C97 O38 Cr1 130.95(16) . . ?
O7 C1 C2 117.4(3) . . ?
O8 C1 O7 125.3(3) . . ?
O8 C1 C2 117.2(3) . . ?
C1 C2 C3 106.3(10) . . ?
C1 C2 C5 102.1(5) . . ?
C1 C2 C5A 111.7(4) . . ?
C1 C2 C4A 100.7(4) . . ?
C3 C2 C5 104.9(10) . . ?
C4 C2 C1 115.3(6) . . ?
C4 C2 C3 111.9(13) . . ?
C4 C2 C5 115.3(8) . . ?
C5A C2 C4A 101.8(5) . . ?
C3A C2 C1 115.6(6) . . ?
C3A C2 C5A 115.3(6) . . ?
C3A C2 C4A 109.8(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 O10 126.0(3) . . ?
O9 C6 C7 117.0(3) . . ?
O10 C6 C7 117.0(3) . . ?
C6 C7 C9A 104.6(11) . . ?
C8 C7 C6 112.8(4) . . ?
C8 C7 C9 108.1(5) . . ?
C8 C7 C10 113.5(5) . . ?
C9 C7 C6 108.5(4) . . ?
C9 C7 C10 106.2(6) . . ?
C10 C7 C6 107.4(4) . . ?
C8A C7 C6 109.3(10) . . ?
C8A C7 C9A 95.7(17) . . ?
C10A C7 C6 115.0(8) . . ?
C10A C7 C8A 120.7(16) . . ?
C10A C7 C9A 108.6(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 117.0(3) . . ?
O12 C11 O11 125.0(3) . . ?
O12 C11 C12 118.0(3) . . ?
C11 C12 C15 111.8(3) . . ?
C11 C12 C17 104.7(4) . . ?
C11 C12 C14 101.1(6) . . ?
C13 C12 C11 111.1(4) . . ?
C13 C12 C15 110.1(2) . . ?
C13 C12 C17 109.8(2) . . ?
C15 C12 C17 109.2(2) . . ?
C16 C12 C11 116.2(6) . . ?
C16 C12 C14 109.8(3) . . ?
C16 C12 C18 109.9(3) . . ?
C18 C12 C11 109.8(6) . . ?
C18 C12 C14 109.6(3) . . ?
O13 C19 O14 124.6(2) . . ?
O13 C19 C20 117.8(3) . . ?
O14 C19 C20 117.5(3) . . ?
C21 C20 C19 110.5(4) . . ?
C23 C20 C19 107.5(3) . . ?
C23 C20 C21 110.5(4) . . ?
C23 C20 C25 110.6(4) . . ?
C25 C20 C19 109.6(4) . . ?
C25 C20 C21 108.3(6) . . ?
C22 C20 C19 110.4(7) . . ?
C24 C20 C19 112.3(6) . . ?
C24 C20 C22 110.7(4) . . ?
C24 C20 C26 110.7(4) . . ?
C26 C20 C19 102.6(6) . . ?
C26 C20 C22 110.0(10) . . ?
O15 C27 C28 117.3(3) . . ?
O16 C27 O15 125.1(3) . . ?
O16 C27 C28 117.5(3) . . ?
C29 C28 C27 110.7(3) . . ?
C31 C28 C27 108.8(3) . . ?
C31 C28 C29 110.6(2) . . ?
C33 C28 C27 105.5(3) . . ?
C33 C28 C29 110.6(2) . . ?
C33 C28 C31 110.7(2) . . ?
C30 C28 C27 105.2(9) . . ?
C30 C28 C32 110.6(3) . . ?
C30 C28 C34 110.5(3) . . ?
C32 C28 C27 112.1(8) . . ?
C32 C28 C34 110.5(3) . . ?
C34 C28 C27 107.7(8) . . ?
O17 C35 C36 116.3(3) . . ?
O18 C35 O17 125.6(3) . . ?
O18 C35 C36 118.1(3) . . ?
C35 C36 C40 107.1(4) . . ?
C35 C36 C37 100.3(5) . . ?
C38 C36 C35 109.8(4) . . ?
C38 C36 C40 107.6(3) . . ?
C42 C36 C35 114.8(4) . . ?
C42 C36 C38 109.2(3) . . ?
C42 C36 C40 108.1(3) . . ?
C39 C36 C35 119.0(5) . . ?
C39 C36 C37 108.4(3) . . ?
C39 C36 C41 108.9(3) . . ?
C41 C36 C35 111.4(5) . . ?
C41 C36 C37 107.9(3) . . ?
O19 C43 O20 125.0(2) . . ?
O19 C43 C44 117.0(3) . . ?
O20 C43 C44 118.0(3) . . ?
C43 C44 C49 100.6(5) . . ?
C43 C44 C46 109.7(3) . . ?
C45 C44 C43 114.5(6) . . ?
C45 C44 C47 110.1(3) . . ?
C45 C44 C49 109.8(3) . . ?
C47 C44 C43 111.9(5) . . ?
C47 C44 C49 109.5(3) . . ?
C48 C44 C43 110.7(3) . . ?
C48 C44 C46 109.6(2) . . ?
C50 C44 C43 105.9(3) . . ?
C50 C44 C46 110.0(2) . . ?
C50 C44 C48 110.8(2) . . ?
O21 C51 C52 117.0(3) . . ?
O22 C51 O21 125.4(3) . . ?
O22 C51 C52 117.5(3) . . ?
C51 C52 C53 110.4(3) . . ?
C51 C52 C54 103.8(3) . . ?
C51 C52 C55 111.0(4) . . ?
C53 C52 C55 109.7(4) . . ?
C54 C52 C53 110.4(4) . . ?
C54 C52 C55 111.5(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.8(3) . . ?
O23 C56 C57 117.3(3) . . ?
O24 C56 C57 116.9(3) . . ?
C58 C57 C56 107.6(4) . . ?
C59 C57 C56 107.2(4) . . ?
C59 C57 C58 103.7(5) . . ?
C60 C57 C56 112.6(4) . . ?
C60 C57 C58 114.3(5) . . ?
C60 C57 C59 110.8(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.7(3) . . ?
O25 C61 C62 116.9(3) . . ?
O26 C61 C62 117.3(3) . . ?
C61 C62 C63 105.5(4) . . ?
C61 C62 C64 106.4(4) . . ?
C61 C62 C63A 104.8(6) . . ?
C61 C62 C65A 104.3(7) . . ?
C63 C62 C64 105.4(5) . . ?
C65 C62 C61 113.8(4) . . ?
C65 C62 C63 113.1(6) . . ?
C65 C62 C64 112.0(6) . . ?
C63A C62 C65A 101.9(10) . . ?
C64A C62 C61 117.3(8) . . ?
C64A C62 C63A 118.1(10) . . ?
C64A C62 C65A 108.5(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.6(3) . . ?
O27 C66 C67 116.0(3) . . ?
O28 C66 C67 118.4(3) . . ?
C66 C67 C68 107.6(3) . . ?
C66 C67 C69 110.6(3) . . ?
C68 C67 C69 110.3(4) . . ?
C70 C67 C66 107.8(4) . . ?
C70 C67 C68 109.3(4) . . ?
C70 C67 C69 111.1(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.0(3) . . ?
O29 C71 C72 117.8(3) . . ?
O30 C71 C72 117.1(3) . . ?
C71 C72 C73 105.4(3) . . ?
C74 C72 C71 111.6(3) . . ?
C74 C72 C73 110.2(4) . . ?
C75 C72 C71 109.3(3) . . ?
C75 C72 C73 108.6(4) . . ?
C75 C72 C74 111.6(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 116.8(3) . . ?
O32 C76 O31 125.5(3) . . ?
O32 C76 C77 117.7(3) . . ?
C76 C77 C80 104.8(4) . . ?
C76 C77 C83 100.4(5) . . ?
C78 C77 C76 110.6(4) . . ?
C78 C77 C80 109.9(2) . . ?
C82 C77 C76 110.9(4) . . ?
C82 C77 C78 110.4(2) . . ?
C82 C77 C80 110.1(2) . . ?
C79 C77 C76 113.0(6) . . ?
C79 C77 C81 110.4(3) . . ?
C79 C77 C83 110.2(3) . . ?
C81 C77 C76 112.5(5) . . ?
C81 C77 C83 110.0(3) . . ?
O33 C84 O34 126.5(3) . . ?
O33 C84 C85 116.8(3) . . ?
O34 C84 C85 116.7(3) . . ?
C84 C85 C86 107.9(4) . . ?
C84 C85 C90 106.2(5) . . ?
C84 C85 C87 101.9(6) . . ?
C84 C85 C89 107.6(6) . . ?
C84 C85 C91 118.5(6) . . ?
C88 C85 C84 114.3(4) . . ?
C88 C85 C86 109.6(3) . . ?
C88 C85 C90 109.9(3) . . ?
C90 C85 C86 108.9(3) . . ?
C89 C85 C87 109.3(3) . . ?
C91 C85 C87 109.6(3) . . ?
C91 C85 C89 109.6(3) . . ?
O35 C92 C93 117.0(2) . . ?
O36 C92 O35 125.4(2) . . ?
O36 C92 C93 117.6(3) . . ?
C94 C93 C92 104.9(2) . . ?
C94 C93 C96 109.6(3) . . ?
C95 C93 C92 111.3(3) . . ?
C95 C93 C94 110.4(3) . . ?
C95 C93 C96 110.1(3) . . ?
C96 C93 C92 110.4(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 124.2(2) . . ?
O37 C97 C98 117.5(3) . . ?
O38 C97 C98 118.2(3) . . ?
C97 C98 C99 103.9(2) . . ?
C100 C98 C97 111.2(3) . . ?
C100 C98 C99 110.4(3) . . ?
C100 C98 C101 110.2(4) . . ?
C101 C98 C97 111.7(3) . . ?
C101 C98 C99 109.3(3) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O3 S1 O4 116(2) . . ?
O6 S4 O74 118(2) . . ?
O2 S1A O1 111.3(18) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT260_lrepw106_6_240_00   
;
PROBLEM: Large Average Ueq of Residue Including        S1      0.204 Check 
RESPONSE: 
SO2 molecules were disordered and modelled over 3 sites. 
The Sulphur atoms occupancy were refined and the adps were restrained 
with SIMU and RIGU commands. 
;
_vrf_PLAT601_lrepw106_6_240_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        192 Ang**3
RESPONSE: 
No sensible electrondensity were found in the void. 
;
_vrf_PLAT910_lrepw106_6_240_00   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         56 Note  
RESPONSE:
Reduction of the beam stop mask did not yield siginificant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rrepw124
_database_code_depnum_ccdc_archive 'CCDC 1920760'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT601_rrepw124            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 240 Ang**3
RESPONSE: 
No sensible electrondensity were found in the pores
;

_vrf_PLAT910_rrepw124            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE:
Reduction of the beam stop mask did not yield siginificant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
# end Validation Reply Form

_audit_creation_date             2019-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.79(H2 S)'
_chemical_formula_sum            'C80 H145.57 Cr8 F8 O32 S0.78'
_chemical_formula_weight         2212.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8280(4)
_cell_length_b                   16.46848(17)
_cell_length_c                   43.7202(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.3334(15)
_cell_angle_gamma                90
_cell_volume                     23358.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    56834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.1420
_cell_measurement_theta_min      2.2350
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14d (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             9265
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -87
_diffrn_reflns_number            322797
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.294
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  14.50   0.50    2.00    --    0.00  57.00 -90.00   85
  2  ω     34.00  86.50   0.50    2.00    --    0.00  57.00   0.00  105
  3  ω     53.00  81.50   0.50    2.00    --    0.00  57.00 -90.00   57
  4  ω    -27.00   3.50   0.50    2.00    --    0.00  57.00   0.00   61
  5  ω    -64.00  24.50   0.50   10.00    --  -63.70  57.00-180.00  177
  6  ω   -150.00 -52.50   0.50   10.00    --  -63.70 -57.00  90.00  195
  7  ω   -153.00 -43.50   0.50   10.00    --  -63.70 -57.00  60.00  219
  8  ω    -52.00 -27.50   0.50   10.00    --  -63.70  57.00  60.00   49
  9  ω   -100.00  18.50   0.50   10.00    --  -63.70  76.00 -60.00  237
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                62047
_reflns_number_total             97655
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         97655
_refine_ls_number_restraints     363
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+7.7954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All S(H,H) groups
2. Restrained distances
 S1-H1B = S1-H1A
 1.3 with sigma of 0.02
 H1A-H1B
 1.95 with sigma of 0.002
 C78-C76 = C82-C76
 1.54 with sigma of 0.02
 C74-C70 \\sim C74-C72 \\sim C70-C72 \\sim C73-C71 \\sim C73-C69 \\sim C71-C69
 with sigma of 0.004
 C68-C67 \\sim C68-C74 \\sim C68-C70 \\sim C68-C72 \\sim C68-C73 \\sim C68-C71
\\sim C68-C69
 with sigma of 0.002
 C15-C13 \\sim C15-C17 \\sim C13-C17 \\sim C16-C14 \\sim C16-C18 \\sim C14-C18
 with sigma of 0.004
 C12-C11 \\sim C12-C15 \\sim C12-C13 \\sim C12-C17 \\sim C12-C16 \\sim C12-C14
\\sim C12-C18
 with sigma of 0.002
 C24-C26 \\sim C24-C22 \\sim C26-C22 \\sim C23-C21 \\sim C23-C25 \\sim C21-C25
 with sigma of 0.004
 C20-C19 \\sim C20-C24 \\sim C20-C26 \\sim C20-C22 \\sim C20-C23 \\sim C20-C21
\\sim C20-C25
 with sigma of 0.002
 S1-H1A \\sim H1AA-S1A
 with sigma of 0.02
 S1-H1B \\sim H1AA-H1AB
 with sigma of 0.02
 H1A-H1B \\sim S1A-H1AB
 with sigma of 0.04
 C78-C76 \\sim C77-C76A \\sim C82-C76 \\sim C81-C76A \\sim C79-C76A \\sim
C80-C76
 with sigma of 0.002
 C76A-C75A \\sim C76-C75
 with sigma of 0.002
 O27-C75 \\sim O27-C75A \\sim O28-C75A \\sim O28-C75
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C77 \\sim C78 \\sim C80 \\sim C79: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
S1 \\sim S1A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C75 \\sim O27 \\sim O28: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
C76A \\sim C76: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C75 \\sim C75A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4. Rigid body (RIGU) restrains
 C68, C70, C72, C74, C69, C71, C73
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C12, C13, C15, C17, C14, C16, C18
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C20, C22, C24, C26, C21, C23, C25
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C76, C78, C80, C82, C77, C79, C81
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 S1, O27, O28, C75, C76, C76A, C77, C78, C82, C81, C79, C80
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C76A)=Sof(C75A)=1-FVAR(1)
 Sof(C75)=Sof(C76)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=
 Sof(H80B)=Sof(H80C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(1)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=1-FVAR(2)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(2)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(3)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(3)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-FVAR(4)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(4)
 Sof(S1)=Sof(H1A)=Sof(H1B)=FVAR(5)
 Sof(S1A)=Sof(H1AA)=Sof(H1AB)=FVAR(6)
6.a Riding coordinates:
 S1(H1A,H1B), S1A(H1AA,H1AB)
6.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C70(H70A,H70B,H70C), C72(H72A,
 H72B,H72C), C74(H74A,H74B,H74C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C),
 C82(H82A,H82B,H82C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C69(H69A,
 H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C77(H77A,H77B,H77C),
 C79(H79A,H79B,H79C), C81(H81A,H81B,H81C)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C),
 C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C90(H90A,H90B,
 H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.42388(2) 0.52149(2) 0.33575(2) 0.01328(2) Uani 1 1 d . . . . .
Cr2 Cr 0.50016(2) 0.38986(2) 0.33957(2) 0.01712(2) Uani 1 1 d . . . . .
Cr3 Cr 0.51840(2) 0.19357(2) 0.36300(2) 0.01854(3) Uani 1 1 d . . . . .
Cr4 Cr 0.46678(2) 0.05157(2) 0.38882(2) 0.01571(2) Uani 1 1 d . . . . .
Cr5 Cr 0.38759(2) 0.04984(2) 0.41675(2) 0.01366(2) Uani 1 1 d . . . . .
Cr6 Cr 0.31017(2) 0.18033(2) 0.40918(2) 0.01440(2) Uani 1 1 d . . . . .
Cr7 Cr 0.30115(2) 0.38181(2) 0.39674(2) 0.01415(2) Uani 1 1 d . . . . .
Cr8 Cr 0.33849(2) 0.51423(2) 0.35620(2) 0.01433(2) Uani 1 1 d . . . . .
F1 F 0.45838(2) 0.42996(3) 0.35414(2) 0.01621(9) Uani 1 1 d . . . . .
F2 F 0.48228(2) 0.28189(3) 0.34341(2) 0.01655(9) Uani 1 1 d . . . . .
F3 F 0.48348(2) 0.16179(3) 0.38604(2) 0.01705(9) Uani 1 1 d . . . . .
F4 F 0.41326(2) 0.08607(3) 0.38685(2) 0.01669(9) Uani 1 1 d . . . . .
F5 F 0.36651(2) 0.15703(3) 0.41639(2) 0.01578(9) Uani 1 1 d . . . . .
F6 F 0.31430(2) 0.27553(3) 0.38571(2) 0.01630(9) Uani 1 1 d . . . . .
F7 F 0.34489(2) 0.42322(3) 0.38492(2) 0.01561(9) Uani 1 1 d . . . . .
F8 F 0.37765(2) 0.46559(3) 0.34010(2) 0.01563(9) Uani 1 1 d . . . . .
O1 O 0.46921(2) 0.58529(4) 0.33251(2) 0.02137(13) Uani 1 1 d . . . . .
O2 O 0.52022(3) 0.49911(5) 0.33628(3) 0.03222(19) Uani 1 1 d . . . . .
O3 O 0.41005(2) 0.47627(5) 0.29160(2) 0.02074(12) Uani 1 1 d . . . . .
O4 O 0.46182(2) 0.39264(5) 0.29385(2) 0.02415(14) Uani 1 1 d . . . . .
O5 O 0.54241(3) 0.35088(5) 0.32367(3) 0.03193(19) Uani 1 1 d . . . . .
O6 O 0.55462(3) 0.22223(5) 0.33944(3) 0.0344(2) Uani 1 1 d . . . . .
O7 O 0.53985(3) 0.38901(5) 0.38479(2) 0.02963(17) Uani 1 1 d . . . . .
O8 O 0.55146(3) 0.26017(5) 0.40039(2) 0.03096(18) Uani 1 1 d . . . . .
O9 O 0.55767(3) 0.10671(5) 0.38258(3) 0.0372(2) Uani 1 1 d . . . . .
O10 O 0.52002(3) 0.00767(5) 0.39193(2) 0.02521(14) Uani 1 1 d . . . . .
O11 O 0.48769(3) 0.12427(5) 0.32594(2) 0.02795(16) Uani 1 1 d . . . . .
O12 O 0.44631(3) 0.04263(5) 0.34097(2) 0.02431(14) Uani 1 1 d . . . . .
O13 O 0.45103(3) -0.06121(4) 0.39002(2) 0.02539(15) Uani 1 1 d . . . . .
O14 O 0.40711(2) -0.06125(4) 0.41696(2) 0.01867(11) Uani 1 1 d . . . . .
O15 O 0.48826(2) 0.06464(4) 0.43642(2) 0.01967(12) Uani 1 1 d . . . . .
O16 O 0.43594(2) 0.08381(4) 0.45405(2) 0.01740(10) Uani 1 1 d . . . . .
O17 O 0.36227(2) 0.01185(4) 0.44758(2) 0.01945(11) Uani 1 1 d . . . . .
O18 O 0.30362(2) 0.08395(4) 0.43292(2) 0.02042(12) Uani 1 1 d . . . . .
O19 O 0.33828(2) 0.01781(4) 0.37922(2) 0.01918(11) Uani 1 1 d . . . . .
O20 O 0.29151(2) 0.11806(4) 0.36839(2) 0.02037(12) Uani 1 1 d . . . . .
O21 O 0.25269(2) 0.20578(4) 0.40144(2) 0.02061(12) Uani 1 1 d . . . . .
O22 O 0.25492(2) 0.34133(4) 0.40762(2) 0.02055(12) Uani 1 1 d . . . . .
O23 O 0.32882(2) 0.23792(4) 0.45142(2) 0.01800(11) Uani 1 1 d . . . . .
O24 O 0.33922(2) 0.36858(4) 0.44214(2) 0.01940(11) Uani 1 1 d . . . . .
O25 O 0.28820(2) 0.48963(4) 0.40903(2) 0.02217(13) Uani 1 1 d . . . . .
O26 O 0.30019(2) 0.57038(4) 0.37225(2) 0.02323(14) Uani 1 1 d . . . . .
O27 O 0.26221(2) 0.39361(5) 0.35152(2) 0.02130(12) Uani 1 1 d D U . . .
O28 O 0.29388(2) 0.45802(5) 0.32195(2) 0.02627(15) Uani 1 1 d D U . . .
O29 O 0.33047(2) 0.60466(4) 0.32583(2) 0.02128(12) Uani 1 1 d . . . . .
O30 O 0.38858(2) 0.61358(4) 0.31510(2) 0.01823(11) Uani 1 1 d . . . . .
O31 O 0.38321(2) 0.56283(4) 0.39307(2) 0.01767(11) Uani 1 1 d . . . . .
O32 O 0.44052(2) 0.55876(4) 0.38137(2) 0.01744(11) Uani 1 1 d . . . . .
C1 C 0.50551(3) 0.56907(6) 0.33497(3) 0.01955(15) Uani 1 1 d . . . . .
C2 C 0.53411(3) 0.64104(7) 0.33766(3) 0.0293(2) Uani 1 1 d . . . . .
C3 C 0.55059(5) 0.66592(10) 0.37421(4) 0.0445(4) Uani 1 1 d . . . . .
H3A H 0.5275 0.6821 0.3806 0.067 Uiso 1 1 calc GR . . . .
H3B H 0.5697 0.7116 0.3775 0.067 Uiso 1 1 calc GR . . . .
H3C H 0.5650 0.6198 0.3877 0.067 Uiso 1 1 calc GR . . . .
C4 C 0.57004(5) 0.61522(11) 0.32755(5) 0.0484(4) Uani 1 1 d . . . . .
H4A H 0.5857 0.5720 0.3422 0.073 Uiso 1 1 calc GR . . . .
H4B H 0.5881 0.6619 0.3291 0.073 Uiso 1 1 calc GR . . . .
H4C H 0.5593 0.5952 0.3049 0.073 Uiso 1 1 calc GR . . . .
C5 C 0.51007(6) 0.71218(11) 0.31751(6) 0.0679(7) Uani 1 1 d . . . . .
H5A H 0.5002 0.6982 0.2941 0.102 Uiso 1 1 calc GR . . . .
H5B H 0.5280 0.7599 0.3215 0.102 Uiso 1 1 calc GR . . . .
H5C H 0.4864 0.7242 0.3239 0.102 Uiso 1 1 calc GR . . . .
C6 C 0.42755(3) 0.42595(5) 0.27918(2) 0.01759(13) Uani 1 1 d . . . . .
C7 C 0.40443(4) 0.40437(7) 0.24313(3) 0.02645(19) Uani 1 1 d . . . . .
C8 C 0.39348(6) 0.48286(10) 0.22309(3) 0.0453(4) Uani 1 1 d . . . . .
H8A H 0.3770 0.5177 0.2317 0.068 Uiso 1 1 calc GR . . . .
H8B H 0.3776 0.4698 0.2001 0.068 Uiso 1 1 calc GR . . . .
H8C H 0.4188 0.5113 0.2246 0.068 Uiso 1 1 calc GR . . . .
C9 C 0.43076(5) 0.35068(10) 0.22989(3) 0.0415(3) Uani 1 1 d . . . . .
H9A H 0.4567 0.3786 0.2327 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.4157 0.3399 0.2065 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.4367 0.2992 0.2420 0.062 Uiso 1 1 calc GR . . . .
C10 C 0.36494(5) 0.36031(13) 0.24121(4) 0.0487(4) Uani 1 1 d . . . . .
H10A H 0.3721 0.3118 0.2551 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.3495 0.3443 0.2184 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.3480 0.3966 0.2488 0.073 Uiso 1 1 calc GR . . . .
C11 C 0.55987(3) 0.28419(6) 0.32484(2) 0.02003(15) Uani 1 1 d D . . . .
C12 C 0.58879(3) 0.27866(8) 0.30587(3) 0.0364(3) Uani 1 1 d D U . . .
C19 C 0.55845(3) 0.33447(6) 0.40463(2) 0.01937(14) Uani 1 1 d D . . . .
C20 C 0.59322(3) 0.36141(7) 0.43581(2) 0.0298(2) Uani 1 1 d D U . . .
C27 C 0.55251(3) 0.03565(6) 0.39015(3) 0.02134(16) Uani 1 1 d . . . . .
C28 C 0.58811(4) -0.02342(8) 0.39617(4) 0.0366(3) Uani 1 1 d . . . . .
C29 C 0.58113(9) -0.06085(17) 0.36261(7) 0.0875(9) Uani 1 1 d . . . . .
H29A H 0.5549 -0.0904 0.3549 0.131 Uiso 1 1 calc GR . . . .
H29B H 0.6037 -0.0985 0.3645 0.131 Uiso 1 1 calc GR . . . .
H29C H 0.5803 -0.0177 0.3469 0.131 Uiso 1 1 calc GR . . . .
C30 C 0.58704(7) -0.08818(14) 0.42047(8) 0.0818(9) Uani 1 1 d . . . . .
H30A H 0.6111 -0.1236 0.4253 0.123 Uiso 1 1 calc GR . . . .
H30B H 0.5618 -0.1205 0.4110 0.123 Uiso 1 1 calc GR . . . .
H30C H 0.5874 -0.0623 0.4408 0.123 Uiso 1 1 calc GR . . . .
C31 C 0.62906(5) 0.02183(13) 0.40903(6) 0.0623(6) Uani 1 1 d . . . . .
H31A H 0.6301 0.0612 0.3926 0.094 Uiso 1 1 calc GR . . . .
H31B H 0.6518 -0.0170 0.4135 0.094 Uiso 1 1 calc GR . . . .
H31C H 0.6316 0.0504 0.4293 0.094 Uiso 1 1 calc GR . . . .
C32 C 0.45935(3) 0.07229(6) 0.32009(2) 0.01977(15) Uani 1 1 d . . . . .
C33 C 0.44004(4) 0.04305(9) 0.28461(3) 0.0319(2) Uani 1 1 d . . . . .
C34 C 0.47454(6) 0.00881(14) 0.27460(4) 0.0547(5) Uani 1 1 d . . . . .
H34A H 0.4957 0.0505 0.2776 0.082 Uiso 1 1 calc GR . . . .
H34B H 0.4632 -0.0076 0.2515 0.082 Uiso 1 1 calc GR . . . .
H34C H 0.4869 -0.0384 0.2883 0.082 Uiso 1 1 calc GR . . . .
C35 C 0.40679(6) -0.01936(15) 0.28099(4) 0.0600(5) Uani 1 1 d . . . . .
H35A H 0.4185 -0.0649 0.2959 0.090 Uiso 1 1 calc GR . . . .
H35B H 0.3958 -0.0392 0.2583 0.090 Uiso 1 1 calc GR . . . .
H35C H 0.3845 0.0056 0.2864 0.090 Uiso 1 1 calc GR . . . .
C36 C 0.42145(8) 0.11765(16) 0.26318(4) 0.0671(6) Uani 1 1 d . . . . .
H36A H 0.4006 0.1424 0.2704 0.101 Uiso 1 1 calc GR . . . .
H36B H 0.4086 0.1009 0.2402 0.101 Uiso 1 1 calc GR . . . .
H36C H 0.4433 0.1572 0.2653 0.101 Uiso 1 1 calc GR . . . .
C37 C 0.42703(3) -0.09560(5) 0.40156(2) 0.01903(14) Uani 1 1 d . . . . .
C38 C 0.41955(4) -0.18608(5) 0.39433(3) 0.02361(17) Uani 1 1 d . . . . .
C39 C 0.40737(4) -0.22888(6) 0.42047(3) 0.0288(2) Uani 1 1 d . . . . .
H39A H 0.4314 -0.2327 0.4409 0.043 Uiso 1 1 calc GR . . . .
H39B H 0.3973 -0.2836 0.4129 0.043 Uiso 1 1 calc GR . . . .
H39C H 0.3856 -0.1979 0.4244 0.043 Uiso 1 1 calc GR . . . .
C40 C 0.45750(5) -0.22603(7) 0.39094(4) 0.0371(3) Uani 1 1 d . . . . .
H40A H 0.4517 -0.2835 0.3853 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.4809 -0.2215 0.4118 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.4642 -0.1987 0.3736 0.056 Uiso 1 1 calc GR . . . .
C41 C 0.38312(6) -0.18945(8) 0.36160(4) 0.0508(5) Uani 1 1 d . . . . .
H41A H 0.3589 -0.1648 0.3642 0.076 Uiso 1 1 calc GR . . . .
H41B H 0.3771 -0.2461 0.3547 0.076 Uiso 1 1 calc GR . . . .
H41C H 0.3900 -0.1595 0.3449 0.076 Uiso 1 1 calc GR . . . .
C42 C 0.47313(3) 0.09098(5) 0.45678(2) 0.01590(12) Uani 1 1 d . . . . .
C43 C 0.50165(3) 0.13865(6) 0.48603(2) 0.02153(16) Uani 1 1 d . . . . .
C44 C 0.54639(4) 0.11130(9) 0.49481(3) 0.0332(2) Uani 1 1 d . . . . .
H44A H 0.5489 0.0539 0.5011 0.050 Uiso 1 1 calc GR . . . .
H44B H 0.5644 0.1440 0.5132 0.050 Uiso 1 1 calc GR . . . .
H44C H 0.5545 0.1185 0.4757 0.050 Uiso 1 1 calc GR . . . .
C45 C 0.48831(4) 0.13016(9) 0.51556(3) 0.0303(2) Uani 1 1 d . . . . .
H45A H 0.4593 0.1458 0.5092 0.045 Uiso 1 1 calc GR . . . .
H45B H 0.5053 0.1656 0.5333 0.045 Uiso 1 1 calc GR . . . .
H45C H 0.4918 0.0737 0.5231 0.045 Uiso 1 1 calc GR . . . .
C46 C 0.49678(5) 0.22724(7) 0.47397(4) 0.0361(3) Uani 1 1 d . . . . .
H46A H 0.5053 0.2318 0.4550 0.054 Uiso 1 1 calc GR . . . .
H46B H 0.5140 0.2626 0.4917 0.054 Uiso 1 1 calc GR . . . .
H46C H 0.4679 0.2437 0.4675 0.054 Uiso 1 1 calc GR . . . .
C47 C 0.32724(3) 0.02761(5) 0.44844(2) 0.01903(14) Uani 1 1 d . . . . .
C48 C 0.31115(4) -0.02539(7) 0.46996(3) 0.0282(2) Uani 1 1 d . . . . .
C49 C 0.26956(5) -0.06033(11) 0.44805(5) 0.0510(4) Uani 1 1 d . . . . .
H49A H 0.2506 -0.0158 0.4376 0.077 Uiso 1 1 calc GR . . . .
H49B H 0.2580 -0.0928 0.4614 0.077 Uiso 1 1 calc GR . . . .
H49C H 0.2734 -0.0947 0.4311 0.077 Uiso 1 1 calc GR . . . .
C50 C 0.34152(6) -0.09219(10) 0.48661(5) 0.0523(5) Uani 1 1 d . . . . .
H50A H 0.3452 -0.1278 0.4699 0.078 Uiso 1 1 calc GR . . . .
H50B H 0.3309 -0.1240 0.5008 0.078 Uiso 1 1 calc GR . . . .
H50C H 0.3681 -0.0680 0.4999 0.078 Uiso 1 1 calc GR . . . .
C51 C 0.30420(5) 0.03014(10) 0.49571(4) 0.0405(3) Uani 1 1 d . . . . .
H51A H 0.3301 0.0571 0.5086 0.061 Uiso 1 1 calc GR . . . .
H51B H 0.2947 -0.0024 0.5103 0.061 Uiso 1 1 calc GR . . . .
H51C H 0.2834 0.0711 0.4846 0.061 Uiso 1 1 calc GR . . . .
C52 C 0.30467(3) 0.05111(6) 0.36219(2) 0.01827(14) Uani 1 1 d . . . . .
C53 C 0.27745(4) 0.00397(7) 0.33199(3) 0.02624(19) Uani 1 1 d . . . . .
C54 C 0.30269(5) -0.01487(9) 0.31051(3) 0.0354(3) Uani 1 1 d . . . . .
H54A H 0.3114 0.0361 0.3034 0.053 Uiso 1 1 calc GR . . . .
H54B H 0.2857 -0.0459 0.2912 0.053 Uiso 1 1 calc GR . . . .
H54C H 0.3270 -0.0468 0.3232 0.053 Uiso 1 1 calc GR . . . .
C55 C 0.23907(5) 0.05230(10) 0.31277(4) 0.0453(4) Uani 1 1 d . . . . .
H55A H 0.2234 0.0638 0.3269 0.068 Uiso 1 1 calc GR . . . .
H55B H 0.2220 0.0207 0.2937 0.068 Uiso 1 1 calc GR . . . .
H55C H 0.2471 0.1035 0.3054 0.068 Uiso 1 1 calc GR . . . .
C56 C 0.26559(5) -0.07607(10) 0.34453(4) 0.0451(4) Uani 1 1 d . . . . .
H56A H 0.2907 -0.1048 0.3581 0.068 Uiso 1 1 calc GR . . . .
H56B H 0.2499 -0.1102 0.3258 0.068 Uiso 1 1 calc GR . . . .
H56C H 0.2487 -0.0642 0.3577 0.068 Uiso 1 1 calc GR . . . .
C57 C 0.23710(3) 0.27336(6) 0.40383(2) 0.01921(14) Uani 1 1 d . . . . .
C58 C 0.19282(3) 0.27115(7) 0.40264(4) 0.0321(2) Uani 1 1 d . . . . .
C59 C 0.16638(4) 0.23129(10) 0.37039(5) 0.0497(4) Uani 1 1 d . . . . .
H59A H 0.1680 0.2631 0.3520 0.075 Uiso 1 1 calc GR . . . .
H59B H 0.1377 0.2290 0.3690 0.075 Uiso 1 1 calc GR . . . .
H59C H 0.1764 0.1761 0.3695 0.075 Uiso 1 1 calc GR . . . .
C60 C 0.17727(4) 0.35646(10) 0.40538(5) 0.0474(4) Uani 1 1 d . . . . .
H60A H 0.1948 0.3810 0.4262 0.071 Uiso 1 1 calc GR . . . .
H60B H 0.1488 0.3534 0.4046 0.071 Uiso 1 1 calc GR . . . .
H60C H 0.1782 0.3898 0.3871 0.071 Uiso 1 1 calc GR . . . .
C61 C 0.19271(7) 0.21879(14) 0.43163(6) 0.0637(6) Uani 1 1 d . . . . .
H61A H 0.2032 0.1645 0.4298 0.096 Uiso 1 1 calc GR . . . .
H61B H 0.1645 0.2144 0.4313 0.096 Uiso 1 1 calc GR . . . .
H61C H 0.2103 0.2440 0.4523 0.096 Uiso 1 1 calc GR . . . .
C62 C 0.34312(3) 0.30781(5) 0.46070(2) 0.01679(13) Uani 1 1 d . . . . .
C63 C 0.36581(4) 0.32155(6) 0.49731(2) 0.02355(17) Uani 1 1 d . . . . .
C64 C 0.37316(5) 0.24137(8) 0.51616(3) 0.0358(3) Uani 1 1 d . . . . .
H64A H 0.3466 0.2161 0.5133 0.054 Uiso 1 1 calc GR . . . .
H64B H 0.3884 0.2517 0.5395 0.054 Uiso 1 1 calc GR . . . .
H64C H 0.3892 0.2049 0.5077 0.054 Uiso 1 1 calc GR . . . .
C65 C 0.33890(6) 0.37775(11) 0.50880(4) 0.0471(4) Uani 1 1 d . . . . .
H65A H 0.3351 0.4294 0.4969 0.071 Uiso 1 1 calc GR . . . .
H65B H 0.3523 0.3877 0.5324 0.071 Uiso 1 1 calc GR . . . .
H65C H 0.3120 0.3522 0.5044 0.071 Uiso 1 1 calc GR . . . .
C66 C 0.40740(5) 0.36113(11) 0.50256(3) 0.0422(3) Uani 1 1 d . . . . .
H66A H 0.4235 0.3256 0.4938 0.063 Uiso 1 1 calc GR . . . .
H66B H 0.4224 0.3697 0.5261 0.063 Uiso 1 1 calc GR . . . .
H66C H 0.4030 0.4135 0.4911 0.063 Uiso 1 1 calc GR . . . .
C67 C 0.28759(3) 0.55741(5) 0.39547(3) 0.02156(16) Uani 1 1 d D . . . .
C68 C 0.27108(4) 0.62944(6) 0.40877(4) 0.0381(3) Uani 1 1 d D U . . .
C75 C 0.26346(8) 0.4209(2) 0.32480(4) 0.0270(6) Uani 0.521(3) 1 d D U P A 1
C76 C 0.22941(10) 0.3948(2) 0.29272(7) 0.0600(8) Uani 0.521(3) 1 d D U P A 1
C83 C 0.35166(3) 0.63163(5) 0.30999(2) 0.01513(12) Uani 1 1 d . . . . .
C84 C 0.32956(3) 0.68827(6) 0.28131(2) 0.01900(14) Uani 1 1 d . . . . .
C85 C 0.36034(4) 0.73892(9) 0.27212(4) 0.0371(3) Uani 1 1 d . . . . .
H85A H 0.3761 0.7734 0.2907 0.056 Uiso 1 1 calc GR . . . .
H85B H 0.3455 0.7731 0.2531 0.056 Uiso 1 1 calc GR . . . .
H85C H 0.3792 0.7028 0.2666 0.056 Uiso 1 1 calc GR . . . .
C86 C 0.29886(3) 0.74265(7) 0.28915(3) 0.02571(19) Uani 1 1 d . . . . .
H86A H 0.2791 0.7089 0.2947 0.039 Uiso 1 1 calc GR . . . .
H86B H 0.2841 0.7763 0.2700 0.039 Uiso 1 1 calc GR . . . .
H86C H 0.3137 0.7777 0.3078 0.039 Uiso 1 1 calc GR . . . .
C87 C 0.30602(5) 0.63089(8) 0.25284(3) 0.0376(3) Uani 1 1 d . . . . .
H87A H 0.3257 0.5963 0.2476 0.056 Uiso 1 1 calc GR . . . .
H87B H 0.2902 0.6630 0.2335 0.056 Uiso 1 1 calc GR . . . .
H87C H 0.2872 0.5968 0.2593 0.056 Uiso 1 1 calc GR . . . .
C88 C 0.42174(3) 0.55622(5) 0.40122(2) 0.01528(12) Uani 1 1 d . . . . .
C89 C 0.44740(3) 0.53923(6) 0.43713(2) 0.02262(17) Uani 1 1 d . . . . .
C90 C 0.42399(5) 0.56144(8) 0.45965(3) 0.0356(3) Uani 1 1 d . . . . .
H90A H 0.4190 0.6201 0.4586 0.053 Uiso 1 1 calc GR . . . .
H90B H 0.4404 0.5458 0.4823 0.053 Uiso 1 1 calc GR . . . .
H90C H 0.3976 0.5326 0.4524 0.053 Uiso 1 1 calc GR . . . .
C91 C 0.48869(4) 0.58348(8) 0.44767(3) 0.0347(3) Uani 1 1 d . . . . .
H91A H 0.5032 0.5683 0.4330 0.052 Uiso 1 1 calc GR . . . .
H91B H 0.5055 0.5683 0.4703 0.052 Uiso 1 1 calc GR . . . .
H91C H 0.4839 0.6422 0.4465 0.052 Uiso 1 1 calc GR . . . .
C92 C 0.45426(4) 0.44641(7) 0.43817(3) 0.0309(2) Uani 1 1 d . . . . .
H92A H 0.4275 0.4187 0.4310 0.046 Uiso 1 1 calc GR . . . .
H92B H 0.4708 0.4298 0.4606 0.046 Uiso 1 1 calc GR . . . .
H92C H 0.4688 0.4319 0.4235 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.61300(6) 0.35713(12) 0.30914(6) 0.0593(6) Uani 0.860(3) 1 d D U P B 1
H13A H 0.5938 0.4029 0.3019 0.089 Uiso 0.860(3) 1 calc R . P B 1
H13B H 0.6309 0.3651 0.3321 0.089 Uiso 0.860(3) 1 calc R . P B 1
H13C H 0.6299 0.3540 0.2955 0.089 Uiso 0.860(3) 1 calc R . P B 1
C15 C 0.61731(6) 0.20655(12) 0.31684(6) 0.0568(6) Uani 0.860(3) 1 d D U P B 1
H15A H 0.6010 0.1569 0.3145 0.085 Uiso 0.860(3) 1 calc R . P B 1
H15B H 0.6343 0.2024 0.3033 0.085 Uiso 0.860(3) 1 calc R . P B 1
H15C H 0.6352 0.2135 0.3399 0.085 Uiso 0.860(3) 1 calc R . P B 1
C17 C 0.56026(6) 0.26922(19) 0.26994(4) 0.0741(9) Uani 0.860(3) 1 d D U P B 1
H17A H 0.5420 0.3165 0.2633 0.111 Uiso 0.860(3) 1 calc R . P B 1
H17B H 0.5768 0.2652 0.2561 0.111 Uiso 0.860(3) 1 calc R . P B 1
H17C H 0.5437 0.2199 0.2675 0.111 Uiso 0.860(3) 1 calc R . P B 1
C22 C 0.5852(4) 0.3354(8) 0.46619(18) 0.064(3) Uani 0.132(3) 1 d D U P C 1
H22A H 0.5816 0.2763 0.4659 0.096 Uiso 0.132(3) 1 calc R . P C 1
H22B H 0.6086 0.3511 0.4858 0.096 Uiso 0.132(3) 1 calc R . P C 1
H22C H 0.5601 0.3619 0.4664 0.096 Uiso 0.132(3) 1 calc R . P C 1
C24 C 0.6318(2) 0.3200(7) 0.4351(3) 0.057(3) Uani 0.132(3) 1 d D U P C 1
H24A H 0.6369 0.3370 0.4155 0.085 Uiso 0.132(3) 1 calc R . P C 1
H24B H 0.6554 0.3352 0.4548 0.085 Uiso 0.132(3) 1 calc R . P C 1
H24C H 0.6281 0.2610 0.4348 0.085 Uiso 0.132(3) 1 calc R . P C 1
C26 C 0.5987(4) 0.45282(16) 0.4361(3) 0.063(3) Uani 0.132(3) 1 d D U P C 1
H26A H 0.6039 0.4694 0.4164 0.095 Uiso 0.132(3) 1 calc R . P C 1
H26B H 0.5736 0.4794 0.4363 0.095 Uiso 0.132(3) 1 calc R . P C 1
H26C H 0.6221 0.4687 0.4557 0.095 Uiso 0.132(3) 1 calc R . P C 1
C70 C 0.23077(7) 0.60639(14) 0.41198(9) 0.0870(12) Uani 0.835(4) 1 d D U P D 1
H70A H 0.2349 0.5584 0.4260 0.131 Uiso 0.835(4) 1 calc R . P D 1
H70B H 0.2210 0.6516 0.4218 0.131 Uiso 0.835(4) 1 calc R . P D 1
H70C H 0.2103 0.5943 0.3902 0.131 Uiso 0.835(4) 1 calc R . P D 1
C72 C 0.30325(9) 0.64789(17) 0.44250(6) 0.0876(11) Uani 0.835(4) 1 d D U P D 1
H72A H 0.3293 0.6628 0.4402 0.131 Uiso 0.835(4) 1 calc R . P D 1
H72B H 0.2937 0.6930 0.4525 0.131 Uiso 0.835(4) 1 calc R . P D 1
H72C H 0.3074 0.5997 0.4565 0.131 Uiso 0.835(4) 1 calc R . P D 1
C74 C 0.26611(10) 0.70374(11) 0.38714(7) 0.0800(11) Uani 0.835(4) 1 d D U P D 1
H74A H 0.2927 0.7173 0.3855 0.120 Uiso 0.835(4) 1 calc R . P D 1
H74B H 0.2459 0.6923 0.3652 0.120 Uiso 0.835(4) 1 calc R . P D 1
H74C H 0.2566 0.7496 0.3968 0.120 Uiso 0.835(4) 1 calc R . P D 1
C78 C 0.20589(13) 0.4718(3) 0.27947(11) 0.0716(9) Uani 0.521(3) 1 d D U P A 1
H78A H 0.1932 0.4915 0.2947 0.107 Uiso 0.521(3) 1 calc R . P A 1
H78B H 0.2248 0.5131 0.2770 0.107 Uiso 0.521(3) 1 calc R . P A 1
H78C H 0.1844 0.4610 0.2581 0.107 Uiso 0.521(3) 1 calc R . P A 1
C80 C 0.24429(18) 0.3816(5) 0.26475(12) 0.0718(10) Uani 0.521(3) 1 d D U P A 1
H80A H 0.2610 0.3321 0.2687 0.108 Uiso 0.521(3) 1 calc R . P A 1
H80B H 0.2205 0.3759 0.2442 0.108 Uiso 0.521(3) 1 calc R . P A 1
H80C H 0.2610 0.4281 0.2631 0.108 Uiso 0.521(3) 1 calc R . P A 1
C82 C 0.20144(13) 0.3325(3) 0.29904(10) 0.0721(9) Uani 0.521(3) 1 d D U P A 1
H82A H 0.2171 0.2828 0.3076 0.108 Uiso 0.521(3) 1 calc R . P A 1
H82B H 0.1905 0.3540 0.3151 0.108 Uiso 0.521(3) 1 calc R . P A 1
H82C H 0.1786 0.3204 0.2785 0.108 Uiso 0.521(3) 1 calc R . P A 1
C14 C 0.6290(2) 0.2944(8) 0.33451(18) 0.071(3) Uani 0.140(3) 1 d D U P B 2
H14A H 0.6319 0.2551 0.3520 0.106 Uiso 0.140(3) 1 calc R . P B 2
H14B H 0.6522 0.2887 0.3271 0.106 Uiso 0.140(3) 1 calc R . P B 2
H14C H 0.6287 0.3495 0.3429 0.106 Uiso 0.140(3) 1 calc R . P B 2
C16 C 0.5884(4) 0.1923(2) 0.2935(3) 0.059(3) Uani 0.140(3) 1 d D U P B 2
H16A H 0.5917 0.1540 0.3114 0.089 Uiso 0.140(3) 1 calc R . P B 2
H16B H 0.5622 0.1819 0.2754 0.089 Uiso 0.140(3) 1 calc R . P B 2
H16C H 0.6112 0.1852 0.2856 0.089 Uiso 0.140(3) 1 calc R . P B 2
C18 C 0.5838(4) 0.3391(5) 0.27850(18) 0.057(3) Uani 0.140(3) 1 d D U P B 2
H18A H 0.5841 0.3944 0.2868 0.085 Uiso 0.140(3) 1 calc R . P B 2
H18B H 0.6066 0.3327 0.2706 0.085 Uiso 0.140(3) 1 calc R . P B 2
H18C H 0.5576 0.3294 0.2604 0.085 Uiso 0.140(3) 1 calc R . P B 2
C21 C 0.57691(8) 0.42602(17) 0.45268(6) 0.0832(11) Uani 0.868(3) 1 d D U P C 2
H21A H 0.5553 0.4026 0.4594 0.125 Uiso 0.868(3) 1 calc R . P C 2
H21B H 0.5994 0.4460 0.4721 0.125 Uiso 0.868(3) 1 calc R . P C 2
H21C H 0.5655 0.4711 0.4375 0.125 Uiso 0.868(3) 1 calc R . P C 2
C23 C 0.60983(8) 0.29082(14) 0.45921(5) 0.0826(11) Uani 0.868(3) 1 d D U P C 2
H23A H 0.5878 0.2687 0.4657 0.124 Uiso 0.868(3) 1 calc R . P C 2
H23B H 0.6199 0.2485 0.4483 0.124 Uiso 0.868(3) 1 calc R . P C 2
H23C H 0.6325 0.3097 0.4788 0.124 Uiso 0.868(3) 1 calc R . P C 2
C25 C 0.62656(6) 0.39685(19) 0.42542(5) 0.0749(10) Uani 0.868(3) 1 d D U P C 2
H25A H 0.6153 0.4423 0.4103 0.112 Uiso 0.868(3) 1 calc R . P C 2
H25B H 0.6493 0.4163 0.4448 0.112 Uiso 0.868(3) 1 calc R . P C 2
H25C H 0.6368 0.3550 0.4143 0.112 Uiso 0.868(3) 1 calc R . P C 2
C69 C 0.2312(2) 0.6535(7) 0.38140(19) 0.080(3) Uani 0.165(4) 1 d D U P D 2
H69A H 0.2119 0.6079 0.3764 0.119 Uiso 0.165(4) 1 calc R . P D 2
H69B H 0.2191 0.7004 0.3884 0.119 Uiso 0.165(4) 1 calc R . P D 2
H69C H 0.2370 0.6678 0.3617 0.119 Uiso 0.165(4) 1 calc R . P D 2
C71 C 0.2623(4) 0.6056(6) 0.43911(18) 0.067(3) Uani 0.165(4) 1 d D U P D 2
H71A H 0.2427 0.5603 0.4338 0.100 Uiso 0.165(4) 1 calc R . P D 2
H71B H 0.2880 0.5891 0.4566 0.100 Uiso 0.165(4) 1 calc R . P D 2
H71C H 0.2504 0.6521 0.4466 0.100 Uiso 0.165(4) 1 calc R . P D 2
C73 C 0.3013(3) 0.6996(5) 0.4167(3) 0.071(3) Uani 0.165(4) 1 d D U P D 2
H73A H 0.3069 0.7146 0.3970 0.107 Uiso 0.165(4) 1 calc R . P D 2
H73B H 0.2895 0.7462 0.4241 0.107 Uiso 0.165(4) 1 calc R . P D 2
H73C H 0.3271 0.6833 0.4341 0.107 Uiso 0.165(4) 1 calc R . P D 2
C77 C 0.19646(12) 0.4118(4) 0.28562(14) 0.0845(12) Uani 0.479(3) 1 d D U P A 2
H77A H 0.1881 0.4084 0.3047 0.127 Uiso 0.479(3) 1 calc R . P A 2
H77B H 0.1991 0.4689 0.2804 0.127 Uiso 0.479(3) 1 calc R . P A 2
H77C H 0.1757 0.3853 0.2668 0.127 Uiso 0.479(3) 1 calc R . P A 2
C79 C 0.25598(16) 0.3678(4) 0.26713(10) 0.0524(10) Uani 0.479(3) 1 d D U P A 2
H79A H 0.2823 0.3388 0.2754 0.079 Uiso 0.479(3) 1 calc R . P A 2
H79B H 0.2371 0.3399 0.2477 0.079 Uiso 0.479(3) 1 calc R . P A 2
H79C H 0.2606 0.4235 0.2613 0.079 Uiso 0.479(3) 1 calc R . P A 2
C81 C 0.23249(16) 0.2807(2) 0.29922(9) 0.0635(10) Uani 0.479(3) 1 d D U P A 2
H81A H 0.2590 0.2531 0.3042 0.095 Uiso 0.479(3) 1 calc R . P A 2
H81B H 0.2232 0.2744 0.3177 0.095 Uiso 0.479(3) 1 calc R . P A 2
H81C H 0.2121 0.2566 0.2795 0.095 Uiso 0.479(3) 1 calc R . P A 2
C76A C 0.23734(9) 0.36973(19) 0.29334(7) 0.0443(7) Uani 0.479(3) 1 d D U P A 2
S1 S 0.36175(19) 0.2372(4) 0.32136(13) 0.0690(8) Uani 0.475(14) 1 d D U P E 2
H1A H 0.3918 0.2503 0.3477 0.103 Uiso 0.475(14) 1 d DR . P E 2
H1B H 0.3707 0.1753 0.3108 0.103 Uiso 0.475(14) 1 d DR . P E 2
S1A S 0.3585(3) 0.2156(5) 0.31913(18) 0.0677(10) Uani 0.311(14) 1 d D U P F 1
H1AA H 0.3835 0.2481 0.3448 0.102 Uiso 0.311(14) 1 d DR . P F 1
H1AB H 0.3282 0.2582 0.3114 0.102 Uiso 0.311(14) 1 d DR . P F 1
C75A C 0.26779(7) 0.40768(17) 0.32487(4) 0.0184(5) Uani 0.479(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9130(5) . ?
Cr1 F8 1.9233(5) . ?
Cr1 O1 1.9441(7) . ?
Cr1 O3 1.9588(7) . ?
Cr1 O30 1.9542(7) . ?
Cr1 O32 1.9622(7) . ?
Cr2 F1 1.9060(6) . ?
Cr2 F2 1.9115(6) . ?
Cr2 O2 1.9542(8) . ?
Cr2 O4 1.9592(8) . ?
Cr2 O5 1.9506(8) . ?
Cr2 O7 1.9574(9) . ?
Cr3 F2 1.9098(6) . ?
Cr3 F3 1.9128(6) . ?
Cr3 O6 1.9551(8) . ?
Cr3 O8 1.9574(9) . ?
Cr3 O9 1.9487(8) . ?
Cr3 O11 1.9522(8) . ?
Cr4 F3 1.9233(6) . ?
Cr4 F4 1.9206(6) . ?
Cr4 O10 1.9481(8) . ?
Cr4 O12 1.9551(8) . ?
Cr4 O13 1.9427(7) . ?
Cr4 O15 1.9502(7) . ?
Cr5 F4 1.9274(6) . ?
Cr5 F5 1.9097(5) . ?
Cr5 O14 1.9506(7) . ?
Cr5 O16 1.9517(7) . ?
Cr5 O17 1.9622(7) . ?
Cr5 O19 1.9670(7) . ?
Cr6 F5 1.9097(5) . ?
Cr6 F6 1.9076(5) . ?
Cr6 O18 1.9547(7) . ?
Cr6 O20 1.9522(7) . ?
Cr6 O21 1.9505(7) . ?
Cr6 O23 1.9647(7) . ?
Cr7 F6 1.9148(6) . ?
Cr7 F7 1.9042(5) . ?
Cr7 O22 1.9544(7) . ?
Cr7 O24 1.9573(7) . ?
Cr7 O25 1.9549(7) . ?
Cr7 O27 1.9582(7) . ?
Cr8 F7 1.9156(5) . ?
Cr8 F8 1.9223(6) . ?
Cr8 O26 1.9511(7) . ?
Cr8 O28 1.9545(8) . ?
Cr8 O29 1.9465(7) . ?
Cr8 O31 1.9593(7) . ?
O1 C1 1.2579(11) . ?
O2 C1 1.2537(13) . ?
O3 C6 1.2626(11) . ?
O4 C6 1.2567(12) . ?
O5 C11 1.2474(13) . ?
O6 C11 1.2517(13) . ?
O7 C19 1.2532(13) . ?
O8 C19 1.2483(13) . ?
O9 C27 1.2470(13) . ?
O10 C27 1.2502(13) . ?
O11 C32 1.2606(13) . ?
O12 C32 1.2566(12) . ?
O13 C37 1.2573(12) . ?
O14 C37 1.2627(12) . ?
O15 C42 1.2648(11) . ?
O16 C42 1.2621(11) . ?
O17 C47 1.2612(12) . ?
O18 C47 1.2617(12) . ?
O19 C52 1.2616(12) . ?
O20 C52 1.2606(12) . ?
O21 C57 1.2593(12) . ?
O22 C57 1.2613(12) . ?
O23 C62 1.2611(11) . ?
O24 C62 1.2641(11) . ?
O25 C67 1.2604(12) . ?
O26 C67 1.2624(13) . ?
O27 C75 1.2670(14) . ?
O27 C75A 1.2707(14) . ?
O28 C75 1.2684(14) . ?
O28 C75A 1.2703(14) . ?
O29 C83 1.2625(11) . ?
O30 C83 1.2580(11) . ?
O31 C88 1.2615(11) . ?
O32 C88 1.2630(11) . ?
C1 C2 1.5250(13) . ?
C2 C3 1.544(2) . ?
C2 C4 1.5311(19) . ?
C2 C5 1.521(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.5280(14) . ?
C7 C8 1.5301(19) . ?
C7 C9 1.5309(18) . ?
C7 C10 1.530(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.5226(11) . ?
C12 C13 1.5212(15) . ?
C12 C15 1.5101(14) . ?
C12 C17 1.5307(15) . ?
C12 C14 1.5229(18) . ?
C12 C16 1.5212(18) . ?
C12 C18 1.5178(18) . ?
C19 C20 1.5233(11) . ?
C20 C22 1.5160(18) . ?
C20 C24 1.5172(18) . ?
C20 C26 1.5170(18) . ?
C20 C21 1.5177(15) . ?
C20 C23 1.5171(15) . ?
C20 C25 1.5098(14) . ?
C27 C28 1.5217(14) . ?
C28 C29 1.527(3) . ?
C28 C30 1.515(2) . ?
C28 C31 1.524(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.5270(14) . ?
C33 C34 1.5284(19) . ?
C33 C35 1.513(2) . ?
C33 C36 1.538(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.5260(12) . ?
C38 C39 1.5284(16) . ?
C38 C40 1.5311(18) . ?
C38 C41 1.5296(18) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.5213(13) . ?
C43 C44 1.5309(16) . ?
C43 C45 1.5292(16) . ?
C43 C46 1.5396(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.5313(13) . ?
C48 C49 1.529(2) . ?
C48 C50 1.5162(18) . ?
C48 C51 1.537(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.5278(13) . ?
C53 C54 1.5335(18) . ?
C53 C55 1.5194(18) . ?
C53 C56 1.5404(19) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.5245(13) . ?
C58 C59 1.524(2) . ?
C58 C60 1.5259(19) . ?
C58 C61 1.534(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.5226(13) . ?
C63 C64 1.5279(16) . ?
C63 C65 1.5263(19) . ?
C63 C66 1.5277(17) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.5230(11) . ?
C68 C70 1.5093(15) . ?
C68 C72 1.5232(16) . ?
C68 C74 1.5174(15) . ?
C68 C69 1.5184(18) . ?
C68 C71 1.5178(18) . ?
C68 C73 1.5164(18) . ?
C75 C76 1.532(2) . ?
C76 C78 1.507(2) . ?
C76 C80 1.508(2) . ?
C76 C82 1.507(2) . ?
C83 C84 1.5272(12) . ?
C84 C85 1.5231(16) . ?
C84 C86 1.5262(14) . ?
C84 C87 1.5400(15) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.5234(13) . ?
C89 C90 1.5334(17) . ?
C89 C91 1.5261(16) . ?
C89 C92 1.5453(15) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C76A 1.507(2) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C76A 1.509(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C76A 1.509(2) . ?
C76A C75A 1.533(2) . ?
S1 H1A 1.2624 . ?
S1 H1B 1.2072 . ?
S1A H1AA 1.2626 . ?
S1A H1AB 1.2071 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.11(2) . . ?
F1 Cr1 O1 93.08(3) . . ?
F1 Cr1 O3 90.35(3) . . ?
F1 Cr1 O30 177.52(3) . . ?
F1 Cr1 O32 84.91(3) . . ?
F8 Cr1 O1 175.71(3) . . ?
F8 Cr1 O3 90.06(3) . . ?
F8 Cr1 O30 90.49(3) . . ?
F8 Cr1 O32 89.85(3) . . ?
O1 Cr1 O3 92.80(3) . . ?
O1 Cr1 O30 86.44(3) . . ?
O1 Cr1 O32 87.57(3) . . ?
O3 Cr1 O32 175.26(3) . . ?
O30 Cr1 O3 87.24(3) . . ?
O30 Cr1 O32 97.50(3) . . ?
F1 Cr2 F2 88.87(2) . . ?
F1 Cr2 O2 92.43(3) . . ?
F1 Cr2 O4 90.75(3) . . ?
F1 Cr2 O5 178.46(3) . . ?
F1 Cr2 O7 90.53(3) . . ?
F2 Cr2 O2 178.20(3) . . ?
F2 Cr2 O4 89.34(3) . . ?
F2 Cr2 O5 92.13(3) . . ?
F2 Cr2 O7 92.15(3) . . ?
O2 Cr2 O4 91.88(4) . . ?
O2 Cr2 O7 86.61(4) . . ?
O5 Cr2 O2 86.59(4) . . ?
O5 Cr2 O4 88.09(4) . . ?
O5 Cr2 O7 90.60(4) . . ?
O7 Cr2 O4 178.05(4) . . ?
F2 Cr3 F3 90.20(2) . . ?
F2 Cr3 O6 91.47(3) . . ?
F2 Cr3 O8 92.25(3) . . ?
F2 Cr3 O9 176.84(3) . . ?
F2 Cr3 O11 90.02(3) . . ?
F3 Cr3 O6 178.07(3) . . ?
F3 Cr3 O8 90.41(3) . . ?
F3 Cr3 O9 92.70(3) . . ?
F3 Cr3 O11 90.92(3) . . ?
O6 Cr3 O8 90.48(4) . . ?
O9 Cr3 O6 85.65(4) . . ?
O9 Cr3 O8 86.49(4) . . ?
O9 Cr3 O11 91.17(4) . . ?
O11 Cr3 O6 88.12(4) . . ?
O11 Cr3 O8 177.36(4) . . ?
F3 Cr4 O10 93.02(3) . . ?
F3 Cr4 O12 90.25(3) . . ?
F3 Cr4 O13 177.20(3) . . ?
F3 Cr4 O15 87.46(3) . . ?
F4 Cr4 F3 91.65(2) . . ?
F4 Cr4 O10 175.21(3) . . ?
F4 Cr4 O12 90.23(3) . . ?
F4 Cr4 O13 90.29(3) . . ?
F4 Cr4 O15 90.26(3) . . ?
O10 Cr4 O12 90.81(4) . . ?
O10 Cr4 O15 88.89(3) . . ?
O13 Cr4 O10 85.08(3) . . ?
O13 Cr4 O12 87.72(4) . . ?
O13 Cr4 O15 94.55(3) . . ?
O15 Cr4 O12 177.68(3) . . ?
F4 Cr5 O14 92.67(3) . . ?
F4 Cr5 O16 90.33(3) . . ?
F4 Cr5 O17 179.05(3) . . ?
F4 Cr5 O19 89.81(3) . . ?
F5 Cr5 F4 88.86(2) . . ?
F5 Cr5 O14 177.86(3) . . ?
F5 Cr5 O16 87.38(3) . . ?
F5 Cr5 O17 91.89(3) . . ?
F5 Cr5 O19 91.41(3) . . ?
O14 Cr5 O16 94.10(3) . . ?
O14 Cr5 O17 86.60(3) . . ?
O14 Cr5 O19 87.10(3) . . ?
O16 Cr5 O17 89.11(3) . . ?
O16 Cr5 O19 178.78(3) . . ?
O17 Cr5 O19 90.76(3) . . ?
F5 Cr6 O18 93.48(3) . . ?
F5 Cr6 O20 91.48(3) . . ?
F5 Cr6 O21 179.05(3) . . ?
F5 Cr6 O23 88.47(3) . . ?
F6 Cr6 F5 88.85(2) . . ?
F6 Cr6 O18 177.68(3) . . ?
F6 Cr6 O20 90.32(3) . . ?
F6 Cr6 O21 90.20(3) . . ?
F6 Cr6 O23 92.58(3) . . ?
O18 Cr6 O23 87.44(3) . . ?
O20 Cr6 O18 89.67(3) . . ?
O20 Cr6 O23 177.10(3) . . ?
O21 Cr6 O18 87.47(3) . . ?
O21 Cr6 O20 88.56(3) . . ?
O21 Cr6 O23 91.54(3) . . ?
F6 Cr7 O22 92.47(3) . . ?
F6 Cr7 O24 91.02(3) . . ?
F6 Cr7 O25 178.72(3) . . ?
F6 Cr7 O27 88.73(3) . . ?
F7 Cr7 F6 88.32(2) . . ?
F7 Cr7 O22 178.06(3) . . ?
F7 Cr7 O24 90.08(3) . . ?
F7 Cr7 O25 92.11(3) . . ?
F7 Cr7 O27 91.09(3) . . ?
O22 Cr7 O24 91.68(3) . . ?
O22 Cr7 O25 87.14(3) . . ?
O22 Cr7 O27 87.15(3) . . ?
O24 Cr7 O27 178.79(3) . . ?
O25 Cr7 O24 87.78(3) . . ?
O25 Cr7 O27 92.47(3) . . ?
F7 Cr8 F8 89.14(2) . . ?
F7 Cr8 O26 93.83(3) . . ?
F7 Cr8 O28 90.12(3) . . ?
F7 Cr8 O29 178.00(3) . . ?
F7 Cr8 O31 84.96(3) . . ?
F8 Cr8 O26 176.33(3) . . ?
F8 Cr8 O28 89.67(3) . . ?
F8 Cr8 O29 90.80(3) . . ?
F8 Cr8 O31 90.79(3) . . ?
O26 Cr8 O28 92.48(4) . . ?
O26 Cr8 O31 87.33(3) . . ?
O28 Cr8 O31 175.06(3) . . ?
O29 Cr8 O26 86.30(3) . . ?
O29 Cr8 O28 87.88(3) . . ?
O29 Cr8 O31 97.04(3) . . ?
Cr2 F1 Cr1 124.87(3) . . ?
Cr3 F2 Cr2 124.44(3) . . ?
Cr3 F3 Cr4 123.80(3) . . ?
Cr4 F4 Cr5 124.06(3) . . ?
Cr6 F5 Cr5 123.78(3) . . ?
Cr6 F6 Cr7 122.96(3) . . ?
Cr7 F7 Cr8 122.98(3) . . ?
Cr8 F8 Cr1 124.59(3) . . ?
C1 O1 Cr1 134.15(6) . . ?
C1 O2 Cr2 134.29(7) . . ?
C6 O3 Cr1 133.58(6) . . ?
C6 O4 Cr2 134.35(7) . . ?
C11 O5 Cr2 134.02(7) . . ?
C11 O6 Cr3 135.02(7) . . ?
C19 O7 Cr2 134.57(7) . . ?
C19 O8 Cr3 134.19(7) . . ?
C27 O9 Cr3 131.25(7) . . ?
C27 O10 Cr4 135.96(7) . . ?
C32 O11 Cr3 135.83(7) . . ?
C32 O12 Cr4 131.33(7) . . ?
C37 O13 Cr4 132.60(6) . . ?
C37 O14 Cr5 132.52(6) . . ?
C42 O15 Cr4 133.83(6) . . ?
C42 O16 Cr5 130.52(6) . . ?
C47 O17 Cr5 129.51(6) . . ?
C47 O18 Cr6 134.70(6) . . ?
C52 O19 Cr5 135.80(6) . . ?
C52 O20 Cr6 129.01(6) . . ?
C57 O21 Cr6 128.46(6) . . ?
C57 O22 Cr7 132.88(6) . . ?
C62 O23 Cr6 134.41(6) . . ?
C62 O24 Cr7 127.87(6) . . ?
C67 O25 Cr7 129.87(7) . . ?
C67 O26 Cr8 133.81(6) . . ?
C75 O27 Cr7 136.26(10) . . ?
C75A O27 Cr7 131.54(11) . . ?
C75 O28 Cr8 127.78(11) . . ?
C75A O28 Cr8 129.07(9) . . ?
C83 O29 Cr8 132.53(6) . . ?
C83 O30 Cr1 134.11(6) . . ?
C88 O31 Cr8 130.00(6) . . ?
C88 O32 Cr1 130.75(6) . . ?
O1 C1 C2 116.71(9) . . ?
O2 C1 O1 125.48(9) . . ?
O2 C1 C2 117.78(9) . . ?
C1 C2 C3 105.80(10) . . ?
C1 C2 C4 109.96(10) . . ?
C4 C2 C3 109.71(12) . . ?
C5 C2 C1 110.34(10) . . ?
C5 C2 C3 108.31(15) . . ?
C5 C2 C4 112.48(15) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C7 116.14(9) . . ?
O4 C6 O3 125.76(9) . . ?
O4 C6 C7 118.10(9) . . ?
C6 C7 C8 108.80(10) . . ?
C6 C7 C9 111.15(10) . . ?
C6 C7 C10 107.03(10) . . ?
C8 C7 C9 109.27(11) . . ?
C8 C7 C10 109.72(13) . . ?
C10 C7 C9 110.82(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 125.40(9) . . ?
O5 C11 C12 116.07(9) . . ?
O6 C11 C12 118.50(9) . . ?
C11 C12 C17 104.72(11) . . ?
C11 C12 C14 97.7(4) . . ?
C13 C12 C11 110.60(11) . . ?
C13 C12 C17 108.26(14) . . ?
C15 C12 C11 111.29(10) . . ?
C15 C12 C13 111.10(12) . . ?
C15 C12 C17 110.64(13) . . ?
C16 C12 C11 109.2(4) . . ?
C16 C12 C14 109.7(2) . . ?
C18 C12 C11 118.8(4) . . ?
C18 C12 C14 110.1(2) . . ?
C18 C12 C16 110.4(2) . . ?
O7 C19 C20 116.95(9) . . ?
O8 C19 O7 125.17(9) . . ?
O8 C19 C20 117.84(9) . . ?
C22 C20 C19 111.2(5) . . ?
C22 C20 C24 109.7(2) . . ?
C22 C20 C26 109.7(2) . . ?
C24 C20 C19 105.8(4) . . ?
C26 C20 C19 110.6(5) . . ?
C26 C20 C24 109.6(2) . . ?
C21 C20 C19 108.84(11) . . ?
C23 C20 C19 111.35(11) . . ?
C23 C20 C21 109.14(14) . . ?
C25 C20 C19 106.94(11) . . ?
C25 C20 C21 109.89(15) . . ?
C25 C20 C23 110.65(14) . . ?
O9 C27 O10 125.72(9) . . ?
O9 C27 C28 117.30(10) . . ?
O10 C27 C28 116.91(9) . . ?
C27 C28 C29 104.88(13) . . ?
C27 C28 C31 110.22(12) . . ?
C30 C28 C27 110.17(12) . . ?
C30 C28 C29 110.7(2) . . ?
C30 C28 C31 110.12(16) . . ?
C31 C28 C29 110.64(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O11 C32 C33 116.30(9) . . ?
O12 C32 O11 125.45(9) . . ?
O12 C32 C33 118.25(10) . . ?
C32 C33 C34 107.80(11) . . ?
C32 C33 C36 107.42(12) . . ?
C34 C33 C36 108.71(15) . . ?
C35 C33 C32 110.97(11) . . ?
C35 C33 C34 111.77(15) . . ?
C35 C33 C36 110.03(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C37 O14 125.92(8) . . ?
O13 C37 C38 116.43(9) . . ?
O14 C37 C38 117.54(9) . . ?
C37 C38 C39 111.61(9) . . ?
C37 C38 C40 110.56(9) . . ?
C37 C38 C41 104.49(9) . . ?
C39 C38 C40 111.00(9) . . ?
C39 C38 C41 108.75(12) . . ?
C41 C38 C40 110.21(12) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O15 C42 C43 117.18(8) . . ?
O16 C42 O15 125.26(8) . . ?
O16 C42 C43 117.48(8) . . ?
C42 C43 C44 110.65(9) . . ?
C42 C43 C45 110.90(8) . . ?
C42 C43 C46 104.13(9) . . ?
C44 C43 C46 109.86(10) . . ?
C45 C43 C44 110.84(10) . . ?
C45 C43 C46 110.27(10) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O17 C47 O18 125.73(8) . . ?
O17 C47 C48 118.37(9) . . ?
O18 C47 C48 115.90(9) . . ?
C47 C48 C51 107.54(10) . . ?
C49 C48 C47 107.75(11) . . ?
C49 C48 C51 108.49(13) . . ?
C50 C48 C47 111.18(9) . . ?
C50 C48 C49 111.36(13) . . ?
C50 C48 C51 110.38(13) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O19 C52 C53 116.11(8) . . ?
O20 C52 O19 125.81(8) . . ?
O20 C52 C53 118.05(9) . . ?
C52 C53 C54 108.55(10) . . ?
C52 C53 C56 106.84(10) . . ?
C54 C53 C56 109.40(11) . . ?
C55 C53 C52 110.87(9) . . ?
C55 C53 C54 110.63(11) . . ?
C55 C53 C56 110.44(13) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O21 C57 O22 126.06(8) . . ?
O21 C57 C58 115.95(9) . . ?
O22 C57 C58 117.98(9) . . ?
C57 C58 C60 111.02(9) . . ?
C57 C58 C61 106.96(12) . . ?
C59 C58 C57 107.75(10) . . ?
C59 C58 C60 110.92(13) . . ?
C59 C58 C61 109.88(15) . . ?
C60 C58 C61 110.19(14) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O23 C62 O24 125.35(9) . . ?
O23 C62 C63 117.83(8) . . ?
O24 C62 C63 116.78(8) . . ?
C62 C63 C64 111.07(9) . . ?
C62 C63 C65 106.86(10) . . ?
C62 C63 C66 108.80(9) . . ?
C65 C63 C64 110.43(11) . . ?
C65 C63 C66 110.74(13) . . ?
C66 C63 C64 108.92(11) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O25 C67 O26 125.24(9) . . ?
O25 C67 C68 117.01(9) . . ?
O26 C67 C68 117.74(9) . . ?
C67 C68 C72 106.15(12) . . ?
C70 C68 C67 109.44(12) . . ?
C70 C68 C72 109.98(15) . . ?
C70 C68 C74 111.21(14) . . ?
C74 C68 C67 111.30(12) . . ?
C74 C68 C72 108.63(15) . . ?
C69 C68 C67 105.4(4) . . ?
C71 C68 C67 110.9(4) . . ?
C71 C68 C69 109.8(2) . . ?
C73 C68 C67 110.7(4) . . ?
C73 C68 C69 109.9(2) . . ?
C73 C68 C71 110.0(2) . . ?
O27 C75 O28 124.88(16) . . ?
O27 C75 C76 118.03(17) . . ?
O28 C75 C76 116.19(17) . . ?
C78 C76 C75 104.3(3) . . ?
C78 C76 C80 96.3(4) . . ?
C78 C76 C82 110.2(4) . . ?
C80 C76 C75 113.8(3) . . ?
C80 C76 C82 119.1(4) . . ?
C82 C76 C75 111.1(2) . . ?
O29 C83 C84 116.40(8) . . ?
O30 C83 O29 125.68(8) . . ?
O30 C83 C84 117.87(8) . . ?
C83 C84 C87 104.47(8) . . ?
C85 C84 C83 110.99(8) . . ?
C85 C84 C86 110.83(10) . . ?
C85 C84 C87 109.98(11) . . ?
C86 C84 C83 111.04(8) . . ?
C86 C84 C87 109.33(9) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O31 C88 O32 124.50(8) . . ?
O31 C88 C89 118.15(8) . . ?
O32 C88 C89 117.26(8) . . ?
C88 C89 C90 111.62(9) . . ?
C88 C89 C91 111.01(9) . . ?
C88 C89 C92 103.78(8) . . ?
C90 C89 C92 109.26(10) . . ?
C91 C89 C90 110.78(10) . . ?
C91 C89 C92 110.17(10) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68 C74 H74A 109.5 . . ?
C68 C74 H74B 109.5 . . ?
C68 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C80 H80A 109.5 . . ?
C76 C80 H80B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C82 H82A 109.5 . . ?
C76 C82 H82B 109.5 . . ?
C76 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76A C77 H77A 109.5 . . ?
C76A C77 H77B 109.5 . . ?
C76A C77 H77C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76A C79 H79A 109.5 . . ?
C76A C79 H79B 109.5 . . ?
C76A C79 H79C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C76A C81 H81A 109.5 . . ?
C76A C81 H81B 109.5 . . ?
C76A C81 H81C 109.5 . . ?
C77 C76A C79 118.2(4) . . ?
C77 C76A C81 109.2(4) . . ?
C77 C76A C75A 107.6(3) . . ?
C79 C76A C81 102.4(3) . . ?
C79 C76A C75A 110.1(3) . . ?
C81 C76A C75A 109.1(2) . . ?
H1A S1 H1B 104.5 . . ?
H1AA S1A H1AB 104.6 . . ?
O27 C75A C76A 117.61(16) . . ?
O28 C75A O27 124.39(16) . . ?
O28 C75A C76A 117.50(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1920766'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.87(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.74 S0.87'
_chemical_formula_weight         2241.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.9320(7)
_cell_length_b                   16.4600(3)
_cell_length_c                   43.7453(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.406(3)
_cell_angle_gamma                90
_cell_volume                     23417.6(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13650
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.5960
_cell_measurement_theta_min      3.5700
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      1.272
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             9375
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            58905
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.282
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16881
_reflns_number_total             23866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1433
_refine_ls_number_reflns         23866
_refine_ls_number_restraints     701
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+73.4391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 O74-O6
 2.4 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.04
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.04
 C13-C15 \\sim C13-C17 \\sim C15-C17
 with sigma of 0.004
 C12-C13 \\sim C12-C15 \\sim C12-C11 \\sim C12-C17
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C30 \\sim C29 \\sim C34 \\sim C33 \\sim C32 \\sim C31: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C22 \\sim C21 \\sim C26 \\sim C25 \\sim C24 \\sim C23: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C15 \\sim C17 \\sim C13: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
4. Rigid body (RIGU) restrains
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(6)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(6)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(7)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(7)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(8)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(8)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(9)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(9)
6.a Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C),
 C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C86(H86A,
 H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C22(H22A,H22B,H22C),
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C46(H46A,
 H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,H79C),
 C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,H89B,
 H89C), C91(H91A,H91B,H91C)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F),
 C101(H10G,H10H,H10I), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57616(2) 0.52070(3) 0.66439(2) 0.01135(13) Uani 1 1 d . . . . .
Cr2 Cr 0.49943(2) 0.38996(4) 0.65995(2) 0.01492(14) Uani 1 1 d . . . . .
Cr3 Cr 0.48148(2) 0.19304(4) 0.63693(2) 0.01647(14) Uani 1 1 d . . . . .
Cr4 Cr 0.53372(2) 0.05180(4) 0.61135(2) 0.01403(14) Uani 1 1 d . . . . .
Cr5 Cr 0.61270(2) 0.05062(3) 0.58341(2) 0.01165(13) Uani 1 1 d . . . . .
Cr6 Cr 0.69011(2) 0.18080(3) 0.59060(2) 0.01233(13) Uani 1 1 d . . . . .
Cr7 Cr 0.69910(2) 0.38256(4) 0.60345(2) 0.01239(13) Uani 1 1 d . . . . .
Cr8 Cr 0.66151(2) 0.51380(4) 0.64418(2) 0.01234(13) Uani 1 1 d . . . . .
F1 F 0.54146(6) 0.42959(12) 0.64570(5) 0.0132(4) Uani 1 1 d . . . . .
F2 F 0.51707(6) 0.28183(12) 0.65634(5) 0.0141(5) Uani 1 1 d . . . . .
F3 F 0.51659(6) 0.16214(12) 0.61395(5) 0.0146(5) Uani 1 1 d . . . . .
F4 F 0.58701(6) 0.08712(12) 0.61331(5) 0.0151(5) Uani 1 1 d . . . . .
F5 F 0.63393(6) 0.15796(12) 0.58380(5) 0.0131(4) Uani 1 1 d . . . . .
F6 F 0.68614(6) 0.27582(12) 0.61430(5) 0.0139(5) Uani 1 1 d . . . . .
F7 F 0.65527(6) 0.42286(12) 0.61527(5) 0.0128(4) Uani 1 1 d . . . . .
F8 F 0.62218(6) 0.46472(12) 0.65988(5) 0.0138(5) Uani 1 1 d . . . . .
O7 O 0.53089(8) 0.58505(15) 0.66769(7) 0.0186(6) Uani 1 1 d . . . . .
O8 O 0.47936(8) 0.49945(16) 0.66287(8) 0.0273(7) Uani 1 1 d . . . . .
O9 O 0.58995(8) 0.47509(15) 0.70838(6) 0.0171(6) Uani 1 1 d . . . . .
O10 O 0.53723(8) 0.39304(16) 0.70590(6) 0.0189(6) Uani 1 1 d . . . . .
O11 O 0.45706(8) 0.35119(17) 0.67551(7) 0.0266(7) Uani 1 1 d . . . . .
O12 O 0.44538(9) 0.22168(16) 0.66056(8) 0.0302(7) Uani 1 1 d . . . . .
O13 O 0.46025(8) 0.38880(16) 0.61441(7) 0.0239(7) Uani 1 1 d . . . . .
O14 O 0.44830(8) 0.25953(17) 0.59939(7) 0.0269(7) Uani 1 1 d . . . . .
O15 O 0.44264(9) 0.10547(17) 0.61741(8) 0.0315(8) Uani 1 1 d . . . . .
O16 O 0.48074(8) 0.00697(16) 0.60821(7) 0.0227(6) Uani 1 1 d . . . . .
O17 O 0.51235(9) 0.12358(16) 0.67418(7) 0.0238(7) Uani 1 1 d . . . . .
O18 O 0.55418(8) 0.04362(16) 0.65910(6) 0.0207(6) Uani 1 1 d . . . . .
O19 O 0.54996(9) -0.06095(15) 0.61038(7) 0.0235(7) Uani 1 1 d . . . . .
O20 O 0.59338(8) -0.06102(14) 0.58312(6) 0.0164(6) Uani 1 1 d . . . . .
O21 O 0.51229(8) 0.06434(15) 0.56370(6) 0.0172(6) Uani 1 1 d . . . . .
O22 O 0.56436(7) 0.08491(15) 0.54616(6) 0.0140(6) Uani 1 1 d . . . . .
O23 O 0.63779(8) 0.01255(15) 0.55257(6) 0.0167(6) Uani 1 1 d . . . . .
O24 O 0.69606(8) 0.08478(15) 0.56634(6) 0.0174(6) Uani 1 1 d . . . . .
O25 O 0.66209(8) 0.01879(15) 0.62100(6) 0.0167(6) Uani 1 1 d . . . . .
O26 O 0.70918(8) 0.11778(15) 0.63121(6) 0.0180(6) Uani 1 1 d . . . . .
O27 O 0.74729(8) 0.20659(15) 0.59802(6) 0.0173(6) Uani 1 1 d . . . . .
O28 O 0.74536(8) 0.34273(15) 0.59260(7) 0.0180(6) Uani 1 1 d . . . . .
O29 O 0.67097(7) 0.23877(15) 0.54840(6) 0.0137(5) Uani 1 1 d . . . . .
O30 O 0.66101(8) 0.36973(15) 0.55798(6) 0.0169(6) Uani 1 1 d . . . . .
O31 O 0.71178(8) 0.49092(15) 0.59141(6) 0.0189(6) Uani 1 1 d . . . . .
O32 O 0.69988(8) 0.57062(15) 0.62849(7) 0.0200(6) Uani 1 1 d . . . . .
O33 O 0.73791(7) 0.39411(15) 0.64877(6) 0.0175(6) Uani 1 1 d . . . . .
O34 O 0.70615(8) 0.45722(17) 0.67836(6) 0.0228(6) Uani 1 1 d . . . . .
O35 O 0.66947(8) 0.60364(15) 0.67484(7) 0.0188(6) Uani 1 1 d . . . . .
O36 O 0.61155(8) 0.61280(15) 0.68533(6) 0.0156(6) Uani 1 1 d . . . . .
O37 O 0.61693(7) 0.56307(14) 0.60726(6) 0.0146(6) Uani 1 1 d . . . . .
O38 O 0.55969(7) 0.55848(15) 0.61884(6) 0.0154(6) Uani 1 1 d . . . . .
C1 C 0.49467(12) 0.5691(2) 0.66478(9) 0.0179(9) Uani 1 1 d . . . . .
C2 C 0.46638(13) 0.6420(2) 0.66215(11) 0.0252(10) Uani 1 1 d . . . . .
C3 C 0.43049(15) 0.6165(3) 0.67246(13) 0.0445(14) Uani 1 1 d . U . . .
H3A H 0.4146 0.5735 0.6578 0.067 Uiso 1 1 calc GR . . . .
H3B H 0.4127 0.6634 0.6711 0.067 Uiso 1 1 calc GR . . . .
H3C H 0.4413 0.5962 0.6951 0.067 Uiso 1 1 calc GR . . . .
C4 C 0.44955(14) 0.6659(3) 0.62558(12) 0.0407(13) Uani 1 1 d . U . . .
H4A H 0.4725 0.6798 0.6187 0.061 Uiso 1 1 calc GR . . . .
H4B H 0.4313 0.7129 0.6223 0.061 Uiso 1 1 calc GR . . . .
H4C H 0.4342 0.6202 0.6124 0.061 Uiso 1 1 calc GR . . . .
C5 C 0.49044(16) 0.7125(3) 0.68236(15) 0.0560(17) Uani 1 1 d . U . . .
H5A H 0.5006 0.6980 0.7057 0.084 Uiso 1 1 calc GR . . . .
H5B H 0.4725 0.7602 0.6787 0.084 Uiso 1 1 calc GR . . . .
H5C H 0.5138 0.7251 0.6758 0.084 Uiso 1 1 calc GR . . . .
C6 C 0.57193(12) 0.4253(2) 0.72069(9) 0.0152(8) Uani 1 1 d . . . . .
C7 C 0.59429(13) 0.4039(3) 0.75687(10) 0.0244(10) Uani 1 1 d . . . . .
C8 C 0.56794(15) 0.3499(3) 0.76964(11) 0.0387(12) Uani 1 1 d . . . . .
H8A H 0.5425 0.3785 0.7676 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.5832 0.3368 0.7928 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.5612 0.2996 0.7568 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.60414(17) 0.4831(3) 0.77665(11) 0.0453(14) Uani 1 1 d . . . . .
H9A H 0.6204 0.5186 0.7681 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.6199 0.4708 0.7998 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.5785 0.5105 0.7747 0.068 Uiso 1 1 calc GR . . . .
C10 C 0.63410(15) 0.3602(3) 0.75925(12) 0.0489(14) Uani 1 1 d . . . . .
H10A H 0.6273 0.3097 0.7465 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.6502 0.3477 0.7823 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.6502 0.3954 0.7504 0.073 Uiso 1 1 calc GR . . . .
C11 C 0.43987(11) 0.2840(2) 0.67484(9) 0.0163(8) Uani 1 1 d D . . . .
C12 C 0.41136(10) 0.2785(2) 0.69393(8) 0.0350(11) Uani 1 1 d D U . . .
C19 C 0.44142(11) 0.3340(2) 0.59491(8) 0.0173(9) Uani 1 1 d D . . . .
C20 C 0.40652(10) 0.3606(2) 0.56349(7) 0.0275(9) Uani 1 1 d D U . . .
C27 C 0.44818(11) 0.0342(2) 0.61001(9) 0.0184(9) Uani 1 1 d D . . . .
C28 C 0.41274(10) -0.02608(19) 0.60408(8) 0.0351(11) Uani 1 1 d D U . . .
C35 C 0.54072(12) 0.0721(2) 0.68001(8) 0.0176(9) Uani 1 1 d D . . . .
C36 C 0.56000(9) 0.0423(2) 0.71556(7) 0.0326(9) Uani 1 1 d D U . . .
C43 C 0.57363(12) -0.09529(19) 0.59876(9) 0.0167(8) Uani 1 1 d D . . . .
C44 C 0.58152(8) -0.18592(16) 0.60599(6) 0.0218(8) Uani 1 1 d D U . . .
C51 C 0.52725(11) 0.0914(2) 0.54341(9) 0.0138(8) Uani 1 1 d . . . . .
C52 C 0.49862(12) 0.1385(2) 0.51416(9) 0.0186(9) Uani 1 1 d . . . . .
C53 C 0.51184(13) 0.1312(3) 0.48461(10) 0.0272(10) Uani 1 1 d . . . . .
H53A H 0.5410 0.1453 0.4913 0.041 Uiso 1 1 calc GR . . . .
H53B H 0.4954 0.1684 0.4673 0.041 Uiso 1 1 calc DGR . . . .
H53C H 0.5076 0.0753 0.4764 0.041 Uiso 1 1 calc GR . . . .
C54 C 0.50279(15) 0.2273(3) 0.52610(11) 0.0332(11) Uani 1 1 d . . . . .
H54A H 0.4952 0.2312 0.5455 0.050 Uiso 1 1 calc GR . . . .
H54B H 0.4845 0.2620 0.5086 0.050 Uiso 1 1 calc GR . . . .
H54C H 0.5313 0.2453 0.5317 0.050 Uiso 1 1 calc GR . . . .
C55 C 0.45392(12) 0.1108(3) 0.50529(11) 0.0308(11) Uani 1 1 d . . . . .
H55A H 0.4511 0.0544 0.4977 0.046 Uiso 1 1 calc GR . . . .
H55B H 0.4358 0.1457 0.4878 0.046 Uiso 1 1 calc GR . . . .
H55C H 0.4463 0.1148 0.5247 0.046 Uiso 1 1 calc GR . . . .
C56 C 0.67250(12) 0.0284(2) 0.55104(9) 0.0179(9) Uani 1 1 d . . . . .
C57 C 0.68814(13) -0.0250(2) 0.52974(11) 0.0241(10) Uani 1 1 d . . . . .
C58 C 0.72910(16) -0.0614(3) 0.55161(13) 0.0500(15) Uani 1 1 d . . . . .
H58A H 0.7483 -0.0176 0.5624 0.075 Uiso 1 1 calc GR . . . .
H58B H 0.7405 -0.0940 0.5382 0.075 Uiso 1 1 calc GR . . . .
H58C H 0.7248 -0.0960 0.5683 0.075 Uiso 1 1 calc GR . . . .
C59 C 0.69560(16) 0.0297(3) 0.50404(12) 0.0407(13) Uani 1 1 d . . . . .
H59A H 0.7048 -0.0035 0.4895 0.061 Uiso 1 1 calc GR . . . .
H59B H 0.7167 0.0700 0.5151 0.061 Uiso 1 1 calc GR . . . .
H59C H 0.6700 0.0575 0.4911 0.061 Uiso 1 1 calc GR . . . .
C60 C 0.65764(16) -0.0917(3) 0.51302(14) 0.0489(15) Uani 1 1 d . . . . .
H60A H 0.6541 -0.1275 0.5297 0.073 Uiso 1 1 calc GR . . . .
H60B H 0.6680 -0.1232 0.4987 0.073 Uiso 1 1 calc GR . . . .
H60C H 0.6311 -0.0673 0.4999 0.073 Uiso 1 1 calc GR . . . .
C61 C 0.69572(12) 0.0513(2) 0.63774(9) 0.0153(8) Uani 1 1 d . . . . .
C62 C 0.72294(13) 0.0048(2) 0.66808(10) 0.0244(10) Uani 1 1 d . . . . .
C63 C 0.73572(16) -0.0745(3) 0.65538(12) 0.0429(13) Uani 1 1 d . . . . .
H63A H 0.7111 -0.1039 0.6416 0.064 Uiso 1 1 calc GR . . . .
H63B H 0.7516 -0.1086 0.6741 0.064 Uiso 1 1 calc GR . . . .
H63C H 0.7526 -0.0612 0.6424 0.064 Uiso 1 1 calc GR . . . .
C64 C 0.69792(14) -0.0155(3) 0.68945(11) 0.0317(11) Uani 1 1 d . . . . .
H64A H 0.6905 0.0349 0.6978 0.048 Uiso 1 1 calc GR . . . .
H64B H 0.7144 -0.0496 0.7079 0.048 Uiso 1 1 calc GR . . . .
H64C H 0.6729 -0.0447 0.6763 0.048 Uiso 1 1 calc GR . . . .
C65 C 0.76114(14) 0.0536(3) 0.68737(11) 0.0432(14) Uani 1 1 d . . . . .
H65A H 0.7767 0.0655 0.6733 0.065 Uiso 1 1 calc GR . . . .
H65B H 0.7783 0.0221 0.7064 0.065 Uiso 1 1 calc GR . . . .
H65C H 0.7530 0.1046 0.6948 0.065 Uiso 1 1 calc GR . . . .
C66 C 0.76288(12) 0.2746(2) 0.59585(9) 0.0171(8) Uani 1 1 d . . . . .
C67 C 0.80681(13) 0.2717(3) 0.59671(12) 0.0287(11) Uani 1 1 d . . . . .
C68 C 0.83344(13) 0.2321(3) 0.62897(14) 0.0443(14) Uani 1 1 d . . . . .
H68A H 0.8317 0.2639 0.6474 0.067 Uiso 1 1 calc GR . . . .
H68B H 0.8621 0.2303 0.6303 0.067 Uiso 1 1 calc GR . . . .
H68C H 0.8237 0.1767 0.6299 0.067 Uiso 1 1 calc GR . . . .
C69 C 0.82261(14) 0.3573(3) 0.59440(14) 0.0448(14) Uani 1 1 d . . . . .
H69A H 0.8043 0.3837 0.5743 0.067 Uiso 1 1 calc GR . . . .
H69B H 0.8504 0.3540 0.5939 0.067 Uiso 1 1 calc GR . . . .
H69C H 0.8233 0.3891 0.6135 0.067 Uiso 1 1 calc GR . . . .
C70 C 0.80705(18) 0.2194(4) 0.56768(15) 0.0612(18) Uani 1 1 d . . . . .
H70A H 0.7899 0.2452 0.5470 0.092 Uiso 1 1 calc GR . . . .
H70B H 0.7961 0.1653 0.5692 0.092 Uiso 1 1 calc GR . . . .
H70C H 0.8353 0.2143 0.5683 0.092 Uiso 1 1 calc GR . . . .
C71 C 0.65686(11) 0.3089(2) 0.53928(9) 0.0140(8) Uani 1 1 d . . . . .
C72 C 0.63356(13) 0.3228(2) 0.50271(10) 0.0212(9) Uani 1 1 d . . . . .
C73 C 0.65974(16) 0.3802(3) 0.49092(12) 0.0435(13) Uani 1 1 d . . . . .
H73A H 0.6638 0.4314 0.5031 0.065 Uiso 1 1 calc GR . . . .
H73B H 0.6457 0.3910 0.4674 0.065 Uiso 1 1 calc GR . . . .
H73C H 0.6865 0.3551 0.4947 0.065 Uiso 1 1 calc GR . . . .
C74 C 0.62669(15) 0.2428(3) 0.48378(10) 0.0342(11) Uani 1 1 d . . . . .
H74A H 0.6533 0.2172 0.4873 0.051 Uiso 1 1 calc GR . . . .
H74B H 0.6123 0.2534 0.4603 0.051 Uiso 1 1 calc GR . . . .
H74C H 0.6100 0.2064 0.4916 0.051 Uiso 1 1 calc GR . . . .
C75 C 0.59207(14) 0.3615(3) 0.49781(11) 0.0395(12) Uani 1 1 d . . . . .
H75A H 0.5763 0.3255 0.5067 0.059 Uiso 1 1 calc GR . . . .
H75B H 0.5768 0.3701 0.4743 0.059 Uiso 1 1 calc GR . . . .
H75C H 0.5964 0.4138 0.5093 0.059 Uiso 1 1 calc GR . . . .
C76 C 0.71233(11) 0.5577(2) 0.60531(10) 0.0190(9) Uani 1 1 d D . . . .
C77 C 0.72967(15) 0.6308(3) 0.59273(13) 0.0360(11) Uani 1 1 d D U . . .
C84 C 0.73434(12) 0.4144(3) 0.67535(10) 0.0263(10) Uani 1 1 d D . . . .
C85 C 0.76803(14) 0.3875(3) 0.70735(10) 0.0782(16) Uani 1 1 d D U . . .
C92 C 0.64822(11) 0.6310(2) 0.69051(9) 0.0133(8) Uani 1 1 d . . . . .
C93 C 0.67012(11) 0.6883(2) 0.71900(9) 0.0170(8) Uani 1 1 d . . . . .
C94 C 0.69341(15) 0.6309(3) 0.74788(10) 0.0341(11) Uani 1 1 d . . . . .
H94A H 0.7078 0.6632 0.7676 0.051 Uiso 1 1 calc GR . . . .
H94B H 0.7134 0.5987 0.7422 0.051 Uiso 1 1 calc GR . . . .
H94C H 0.6738 0.5944 0.7522 0.051 Uiso 1 1 calc GR . . . .
C95 C 0.63921(14) 0.7388(3) 0.72823(11) 0.0320(11) Uani 1 1 d . . . . .
H95A H 0.6231 0.7726 0.7095 0.048 Uiso 1 1 calc GR . . . .
H95B H 0.6540 0.7736 0.7470 0.048 Uiso 1 1 calc GR . . . .
H95C H 0.6207 0.7025 0.7341 0.048 Uiso 1 1 calc GR . . . .
C96 C 0.70118(12) 0.7423(2) 0.71135(10) 0.0237(9) Uani 1 1 d . . . . .
H96A H 0.7211 0.7082 0.7063 0.036 Uiso 1 1 calc GR . . . .
H96B H 0.7156 0.7765 0.7304 0.036 Uiso 1 1 calc GR . . . .
H96C H 0.6867 0.7769 0.6924 0.036 Uiso 1 1 calc GR . . . .
C97 C 0.57844(11) 0.5561(2) 0.59902(9) 0.0129(8) Uani 1 1 d . . . . .
C98 C 0.55296(12) 0.5397(2) 0.56301(9) 0.0200(9) Uani 1 1 d . . . . .
C99 C 0.54590(13) 0.4468(2) 0.56187(10) 0.0258(10) Uani 1 1 d . . . . .
H99A H 0.5725 0.4188 0.5693 0.039 Uiso 1 1 calc GR . . . .
H99B H 0.5297 0.4302 0.5393 0.039 Uiso 1 1 calc GR . . . .
H99C H 0.5310 0.4324 0.5763 0.039 Uiso 1 1 calc GR . . . .
C100 C 0.51140(13) 0.5833(3) 0.55252(11) 0.0329(11) Uani 1 1 d . . . . .
H10D H 0.4971 0.5674 0.5671 0.049 Uiso 1 1 calc GR . . . .
H10E H 0.4947 0.5682 0.5299 0.049 Uiso 1 1 calc GR . . . .
H10F H 0.5159 0.6422 0.5538 0.049 Uiso 1 1 calc GR . . . .
C101 C 0.57605(15) 0.5618(3) 0.54055(10) 0.0318(11) Uani 1 1 d . . . . .
H10G H 0.5816 0.6204 0.5420 0.048 Uiso 1 1 calc GR . . . .
H10H H 0.5593 0.5474 0.5179 0.048 Uiso 1 1 calc GR . . . .
H10I H 0.6021 0.5320 0.5474 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.38274(15) 0.2061(3) 0.68298(14) 0.069(2) Uani 1 1 d D U . A 1
H13A H 0.3990 0.1563 0.6855 0.104 Uiso 1 1 calc R . . A 1
H13B H 0.3657 0.2024 0.6965 0.104 Uiso 1 1 calc R . . A 1
H13C H 0.3650 0.2128 0.6599 0.104 Uiso 1 1 calc R . . A 1
C15 C 0.38674(15) 0.3562(3) 0.69018(15) 0.073(2) Uani 1 1 d D U . B 1
H15A H 0.4056 0.4025 0.6973 0.110 Uiso 1 1 calc R . . B 1
H15B H 0.3690 0.3633 0.6671 0.110 Uiso 1 1 calc R . . B 1
H15C H 0.3697 0.3529 0.7037 0.110 Uiso 1 1 calc R . . B 1
C17 C 0.43953(16) 0.2681(4) 0.72955(11) 0.088(2) Uani 1 1 d D U . C 1
H17A H 0.4579 0.3151 0.7364 0.132 Uiso 1 1 calc R . . C 1
H17B H 0.4230 0.2640 0.7434 0.132 Uiso 1 1 calc R . . C 1
H17C H 0.4559 0.2185 0.7318 0.132 Uiso 1 1 calc R . . C 1
C21 C 0.3864(4) 0.2867(5) 0.5425(3) 0.052(3) Uani 0.621(17) 1 d D U P D 1
H21A H 0.3747 0.2513 0.5549 0.079 Uiso 0.621(17) 1 calc R . P D 1
H21B H 0.3645 0.3049 0.5224 0.079 Uiso 0.621(17) 1 calc R . P D 1
H21C H 0.4071 0.2566 0.5368 0.079 Uiso 0.621(17) 1 calc R . P D 1
C23 C 0.4247(3) 0.4160(6) 0.5442(2) 0.046(2) Uani 0.621(17) 1 d D U P D 1
H23A H 0.4029 0.4338 0.5239 0.069 Uiso 0.621(17) 1 calc R . P D 1
H23B H 0.4373 0.4636 0.5576 0.069 Uiso 0.621(17) 1 calc R . P D 1
H23C H 0.4457 0.3862 0.5387 0.069 Uiso 0.621(17) 1 calc R . P D 1
C25 C 0.3753(3) 0.4081(8) 0.5735(3) 0.043(2) Uani 0.621(17) 1 d D U P D 1
H25A H 0.3637 0.3725 0.5858 0.065 Uiso 0.621(17) 1 calc R . P D 1
H25B H 0.3890 0.4543 0.5873 0.065 Uiso 0.621(17) 1 calc R . P D 1
H25C H 0.3532 0.4281 0.5538 0.065 Uiso 0.621(17) 1 calc R . P D 1
C29 C 0.4143(6) -0.1000(8) 0.5832(4) 0.048(3) Uani 0.53(3) 1 d D U P E 1
H29A H 0.3907 -0.1355 0.5806 0.071 Uiso 0.53(3) 1 calc R . P E 1
H29B H 0.4132 -0.0818 0.5616 0.071 Uiso 0.53(3) 1 calc R . P E 1
H29C H 0.4398 -0.1301 0.5942 0.071 Uiso 0.53(3) 1 calc R . P E 1
C31 C 0.3730(3) 0.0225(10) 0.5876(4) 0.040(3) Uani 0.53(3) 1 d D U P E 1
H31A H 0.3727 0.0694 0.6014 0.060 Uiso 0.53(3) 1 calc R . P E 1
H31B H 0.3717 0.0414 0.5661 0.060 Uiso 0.53(3) 1 calc R . P E 1
H31C H 0.3493 -0.0123 0.5850 0.060 Uiso 0.53(3) 1 calc R . P E 1
C33 C 0.4172(5) -0.0521(11) 0.63887(18) 0.053(3) Uani 0.53(3) 1 d D U P E 1
H33A H 0.4161 -0.0040 0.6517 0.080 Uiso 0.53(3) 1 calc R . P E 1
H33B H 0.3947 -0.0890 0.6377 0.080 Uiso 0.53(3) 1 calc R . P E 1
H33C H 0.4436 -0.0799 0.6494 0.080 Uiso 0.53(3) 1 calc R . P E 1
C38 C 0.5250(2) 0.0169(8) 0.7268(2) 0.037(2) Uani 0.62(3) 1 d D U P F 1
H38A H 0.5070 0.0636 0.7253 0.055 Uiso 0.62(3) 1 calc R . P F 1
H38B H 0.5091 -0.0270 0.7127 0.055 Uiso 0.62(3) 1 calc R . P F 1
H38C H 0.5365 -0.0021 0.7496 0.055 Uiso 0.62(3) 1 calc R . P F 1
C40 C 0.5843(4) 0.1128(5) 0.7367(2) 0.043(2) Uani 0.62(3) 1 d D U P F 1
H40A H 0.5657 0.1585 0.7352 0.064 Uiso 0.62(3) 1 calc R . P F 1
H40B H 0.5967 0.0951 0.7597 0.064 Uiso 0.62(3) 1 calc R . P F 1
H40C H 0.6060 0.1298 0.7289 0.064 Uiso 0.62(3) 1 calc R . P F 1
C42 C 0.5886(4) -0.0298(6) 0.7177(3) 0.0385(19) Uani 0.62(3) 1 d D U P F 1
H42A H 0.6007 -0.0483 0.7405 0.058 Uiso 0.62(3) 1 calc R . P F 1
H42B H 0.5728 -0.0742 0.7039 0.058 Uiso 0.62(3) 1 calc R . P F 1
H42C H 0.6105 -0.0130 0.7101 0.058 Uiso 0.62(3) 1 calc R . P F 1
C45 C 0.6005(10) -0.230(2) 0.5843(7) 0.0219(19) Uani 0.16(3) 1 d D U P G 1
H45A H 0.6044 -0.2879 0.5906 0.033 Uiso 0.16(3) 1 calc R . P G 1
H45B H 0.5821 -0.2262 0.5612 0.033 Uiso 0.16(3) 1 calc R . P G 1
H45C H 0.6271 -0.2060 0.5870 0.033 Uiso 0.16(3) 1 calc R . P G 1
C47 C 0.5403(5) -0.224(2) 0.6024(5) 0.026(2) Uani 0.16(3) 1 d D U P G 1
H47A H 0.5440 -0.2828 0.6069 0.038 Uiso 0.16(3) 1 calc R . P G 1
H47B H 0.5297 -0.1992 0.6181 0.038 Uiso 0.16(3) 1 calc DR . P G 1
H47C H 0.5206 -0.2160 0.5800 0.038 Uiso 0.16(3) 1 calc R . P G 1
C49 C 0.6108(6) -0.189(2) 0.6419(2) 0.030(2) Uani 0.16(3) 1 d D U P G 1
H49A H 0.6174 -0.2460 0.6485 0.046 Uiso 0.16(3) 1 calc R . P G 1
H49B H 0.6361 -0.1597 0.6443 0.046 Uiso 0.16(3) 1 calc R . P G 1
H49C H 0.5976 -0.1641 0.6558 0.046 Uiso 0.16(3) 1 calc R . P G 1
C78 C 0.7302(4) 0.7077(5) 0.6120(3) 0.058(2) Uani 0.755(16) 1 d D U P H 1
H78A H 0.7025 0.7186 0.6117 0.087 Uiso 0.755(16) 1 calc R . P H 1
H78B H 0.7492 0.7008 0.6347 0.087 Uiso 0.755(16) 1 calc R . P H 1
H78C H 0.7393 0.7534 0.6020 0.087 Uiso 0.755(16) 1 calc R . P H 1
C80 C 0.6981(3) 0.6468(6) 0.5575(2) 0.065(2) Uani 0.755(16) 1 d D U P H 1
H80A H 0.6714 0.6607 0.5586 0.098 Uiso 0.755(16) 1 calc R . P H 1
H80B H 0.7078 0.6919 0.5475 0.098 Uiso 0.755(16) 1 calc R . P H 1
H80C H 0.6953 0.5979 0.5441 0.098 Uiso 0.755(16) 1 calc R . P H 1
C82 C 0.7707(3) 0.6095(8) 0.5918(3) 0.067(3) Uani 0.755(16) 1 d D U P H 1
H82A H 0.7684 0.5595 0.5791 0.101 Uiso 0.755(16) 1 calc R . P H 1
H82B H 0.7804 0.6538 0.5815 0.101 Uiso 0.755(16) 1 calc R . P H 1
H82C H 0.7903 0.6011 0.6143 0.101 Uiso 0.755(16) 1 calc R . P H 1
C86 C 0.7928(3) 0.4654(4) 0.7199(2) 0.083(2) Uani 0.687(8) 1 d D U P I 1
H86A H 0.7747 0.5075 0.7230 0.124 Uiso 0.687(8) 1 calc R . P I 1
H86B H 0.8151 0.4544 0.7409 0.124 Uiso 0.687(8) 1 calc R . P I 1
H86C H 0.8044 0.4841 0.7038 0.124 Uiso 0.687(8) 1 calc R . P I 1
C88 C 0.7964(3) 0.3221(5) 0.7025(2) 0.0826(19) Uani 0.687(8) 1 d D U P I 1
H88A H 0.8079 0.3409 0.6865 0.124 Uiso 0.687(8) 1 calc R . P I 1
H88B H 0.8187 0.3113 0.7235 0.124 Uiso 0.687(8) 1 calc R . P I 1
H88C H 0.7806 0.2722 0.6946 0.124 Uiso 0.687(8) 1 calc R . P I 1
C90 C 0.7498(3) 0.3591(5) 0.73239(18) 0.0798(19) Uani 0.687(8) 1 d D U P I 1
H90A H 0.7317 0.4014 0.7353 0.120 Uiso 0.687(8) 1 calc R . P I 1
H90B H 0.7339 0.3092 0.7245 0.120 Uiso 0.687(8) 1 calc R . P I 1
H90C H 0.7720 0.3484 0.7534 0.120 Uiso 0.687(8) 1 calc R . P I 1
C22 C 0.3983(7) 0.2982(8) 0.5359(3) 0.046(3) Uani 0.379(17) 1 d D U P D 2
H22A H 0.4228 0.2931 0.5300 0.070 Uiso 0.379(17) 1 calc R . P D 2
H22B H 0.3920 0.2454 0.5433 0.070 Uiso 0.379(17) 1 calc R . P D 2
H22C H 0.3750 0.3161 0.5166 0.070 Uiso 0.379(17) 1 calc R . P D 2
C24 C 0.4181(5) 0.4422(6) 0.5524(4) 0.045(2) Uani 0.379(17) 1 d D U P D 2
H24A H 0.4417 0.4348 0.5458 0.068 Uiso 0.379(17) 1 calc R . P D 2
H24B H 0.3947 0.4630 0.5338 0.068 Uiso 0.379(17) 1 calc R . P D 2
H24C H 0.4251 0.4810 0.5707 0.068 Uiso 0.379(17) 1 calc R . P D 2
C26 C 0.3695(4) 0.3718(12) 0.5739(5) 0.044(3) Uani 0.379(17) 1 d D U P D 2
H26A H 0.3762 0.4121 0.5916 0.066 Uiso 0.379(17) 1 calc R . P D 2
H26B H 0.3459 0.3906 0.5551 0.066 Uiso 0.379(17) 1 calc R . P D 2
H26C H 0.3629 0.3198 0.5818 0.066 Uiso 0.379(17) 1 calc R . P D 2
C30 C 0.4134(6) -0.0785(11) 0.5753(3) 0.049(3) Uani 0.47(3) 1 d D U P E 2
H30A H 0.4406 -0.1035 0.5809 0.073 Uiso 0.47(3) 1 calc R . P E 2
H30B H 0.3925 -0.1211 0.5708 0.073 Uiso 0.47(3) 1 calc R . P E 2
H30C H 0.4076 -0.0443 0.5558 0.073 Uiso 0.47(3) 1 calc R . P E 2
C32 C 0.3706(3) 0.0140(12) 0.5961(5) 0.042(3) Uani 0.47(3) 1 d D U P E 2
H32A H 0.3496 -0.0280 0.5926 0.062 Uiso 0.47(3) 1 calc R . P E 2
H32B H 0.3712 0.0490 0.6144 0.062 Uiso 0.47(3) 1 calc R . P E 2
H32C H 0.3640 0.0468 0.5761 0.062 Uiso 0.47(3) 1 calc R . P E 2
C34 C 0.4245(5) -0.0764(11) 0.6357(3) 0.054(3) Uani 0.47(3) 1 d D U P E 2
H34A H 0.4515 -0.1014 0.6403 0.081 Uiso 0.47(3) 1 calc R . P E 2
H34B H 0.4257 -0.0410 0.6540 0.081 Uiso 0.47(3) 1 calc R . P E 2
H34C H 0.4039 -0.1190 0.6329 0.081 Uiso 0.47(3) 1 calc R . P E 2
C37 C 0.5270(4) -0.0082(11) 0.7222(4) 0.041(3) Uani 0.38(3) 1 d D U P F 2
H37A H 0.5029 0.0259 0.7192 0.062 Uiso 0.38(3) 1 calc GR . P F 2
H37B H 0.5380 -0.0290 0.7447 0.062 Uiso 0.38(3) 1 calc GR . P F 2
H37C H 0.5189 -0.0539 0.7068 0.062 Uiso 0.38(3) 1 calc GR . P F 2
C39 C 0.5710(6) 0.1172(6) 0.7379(3) 0.042(3) Uani 0.38(3) 1 d D U P F 2
H39A H 0.5921 0.1489 0.7335 0.064 Uiso 0.38(3) 1 calc R . P F 2
H39B H 0.5464 0.1507 0.7337 0.064 Uiso 0.38(3) 1 calc R . P F 2
H39C H 0.5815 0.0998 0.7609 0.064 Uiso 0.38(3) 1 calc R . P F 2
C41 C 0.5984(4) -0.0093(11) 0.7210(4) 0.034(3) Uani 0.38(3) 1 d D U P F 2
H41A H 0.6193 0.0237 0.7167 0.052 Uiso 0.38(3) 1 calc R . P F 2
H41B H 0.6094 -0.0287 0.7437 0.052 Uiso 0.38(3) 1 calc R . P F 2
H41C H 0.5912 -0.0559 0.7060 0.052 Uiso 0.38(3) 1 calc R . P F 2
C46 C 0.5917(3) -0.2286(5) 0.57884(19) 0.0221(13) Uani 0.84(3) 1 d D U P G 2
H46A H 0.6155 -0.2021 0.5762 0.033 Uiso 0.84(3) 1 calc R . P G 2
H46B H 0.5982 -0.2857 0.5847 0.033 Uiso 0.84(3) 1 calc R . P G 2
H46C H 0.5680 -0.2253 0.5582 0.033 Uiso 0.84(3) 1 calc R . P G 2
C48 C 0.5445(2) -0.2263(5) 0.6105(3) 0.0272(14) Uani 0.84(3) 1 d D U P G 2
H48A H 0.5502 -0.2842 0.6151 0.041 Uiso 0.84(3) 1 calc R . P G 2
H48B H 0.5395 -0.2006 0.6289 0.041 Uiso 0.84(3) 1 calc R . P G 2
H48C H 0.5202 -0.2198 0.5904 0.041 Uiso 0.84(3) 1 calc R . P G 2
C50 C 0.6189(3) -0.1893(4) 0.63809(15) 0.0371(16) Uani 0.84(3) 1 d D U P G 2
H50A H 0.6424 -0.1633 0.6349 0.056 Uiso 0.84(3) 1 calc R . P G 2
H50B H 0.6126 -0.1607 0.6553 0.056 Uiso 0.84(3) 1 calc R . P G 2
H50C H 0.6256 -0.2461 0.6446 0.056 Uiso 0.84(3) 1 calc R . P G 2
C79 C 0.6943(7) 0.6764(17) 0.5686(7) 0.062(2) Uani 0.245(16) 1 d D U P H 2
H79A H 0.6752 0.6930 0.5792 0.093 Uiso 0.245(16) 1 calc R . P H 2
H79B H 0.7046 0.7247 0.5610 0.093 Uiso 0.245(16) 1 calc R . P H 2
H79C H 0.6799 0.6412 0.5498 0.093 Uiso 0.245(16) 1 calc R . P H 2
C81 C 0.7594(10) 0.605(2) 0.5765(9) 0.065(4) Uani 0.245(16) 1 d D U P H 2
H81A H 0.7824 0.5752 0.5924 0.097 Uiso 0.245(16) 1 calc R . P H 2
H81B H 0.7451 0.5696 0.5578 0.097 Uiso 0.245(16) 1 calc R . P H 2
H81C H 0.7698 0.6530 0.5689 0.097 Uiso 0.245(16) 1 calc R . P H 2
C83 C 0.7506(10) 0.6862(16) 0.6228(6) 0.058(3) Uani 0.245(16) 1 d D U P H 2
H83A H 0.7738 0.6573 0.6389 0.087 Uiso 0.245(16) 1 calc R . P H 2
H83B H 0.7606 0.7358 0.6158 0.087 Uiso 0.245(16) 1 calc R . P H 2
H83C H 0.7307 0.7006 0.6329 0.087 Uiso 0.245(16) 1 calc R . P H 2
C87 C 0.8097(3) 0.4278(11) 0.7139(4) 0.083(2) Uani 0.313(8) 1 d D U P I 2
H87A H 0.8296 0.4077 0.7347 0.124 Uiso 0.313(8) 1 calc R . P I 2
H87B H 0.8193 0.4146 0.6961 0.124 Uiso 0.313(8) 1 calc R . P I 2
H87C H 0.8069 0.4868 0.7152 0.124 Uiso 0.313(8) 1 calc R . P I 2
C89 C 0.7710(6) 0.2969(4) 0.7006(4) 0.079(2) Uani 0.313(8) 1 d D U P I 2
H89A H 0.7442 0.2711 0.6964 0.119 Uiso 0.313(8) 1 calc R . P I 2
H89B H 0.7787 0.2903 0.6813 0.119 Uiso 0.313(8) 1 calc R . P I 2
H89C H 0.7918 0.2714 0.7197 0.119 Uiso 0.313(8) 1 calc R . P I 2
C91 C 0.7560(5) 0.3974(11) 0.7374(3) 0.079(2) Uani 0.313(8) 1 d D U P I 2
H91A H 0.7292 0.3716 0.7332 0.119 Uiso 0.313(8) 1 calc R . P I 2
H91B H 0.7768 0.3716 0.7565 0.119 Uiso 0.313(8) 1 calc R . P I 2
H91C H 0.7542 0.4553 0.7419 0.119 Uiso 0.313(8) 1 calc R . P I 2
S1 S 0.6298(6) 0.248(2) 0.6631(6) 0.0578(13) Uani 0.271(6) 1 d D U P J 1
O3 O 0.6740(4) 0.2573(10) 0.6823(4) 0.0618(19) Uani 0.271(6) 1 d D U P J 1
O4 O 0.6065(4) 0.2143(11) 0.6805(4) 0.0598(18) Uani 0.271(6) 1 d D U P J 1
O1 O 0.6646(2) 0.1945(6) 0.6752(2) 0.0600(17) Uani 0.489(6) 1 d D U P K 2
O2 O 0.6082(2) 0.2659(6) 0.6837(2) 0.0611(17) Uani 0.489(6) 1 d D U P K 2
O6 O 0.6021(9) 0.2663(19) 0.6423(7) 0.060(2) Uani 0.110(5) 1 d D U P L 3
O74 O 0.6361(10) 0.1802(19) 0.6898(7) 0.0606(18) Uani 0.110(5) 1 d D U P L 3
S4 S 0.6374(8) 0.230(2) 0.6644(8) 0.0570(15) Uani 0.110(5) 1 d D U P L 3
S1A S 0.6264(3) 0.2431(13) 0.6619(3) 0.0563(13) Uani 0.489(6) 1 d D U P K 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.914(2) . ?
Cr1 F8 1.925(2) . ?
Cr1 O7 1.952(3) . ?
Cr1 O9 1.955(3) . ?
Cr1 O36 1.959(3) . ?
Cr1 O38 1.962(3) . ?
Cr2 F1 1.907(2) . ?
Cr2 F2 1.909(2) . ?
Cr2 O8 1.955(3) . ?
Cr2 O10 1.962(3) . ?
Cr2 O11 1.949(3) . ?
Cr2 O13 1.963(3) . ?
Cr3 F2 1.906(2) . ?
Cr3 F3 1.917(2) . ?
Cr3 O12 1.958(3) . ?
Cr3 O14 1.962(3) . ?
Cr3 O15 1.950(3) . ?
Cr3 O17 1.960(3) . ?
Cr4 F3 1.929(2) . ?
Cr4 F4 1.922(2) . ?
Cr4 O16 1.950(3) . ?
Cr4 O18 1.950(3) . ?
Cr4 O19 1.946(3) . ?
Cr4 O21 1.952(3) . ?
Cr5 F4 1.932(2) . ?
Cr5 F5 1.914(2) . ?
Cr5 O20 1.956(3) . ?
Cr5 O22 1.954(2) . ?
Cr5 O23 1.961(3) . ?
Cr5 O25 1.971(3) . ?
Cr6 F5 1.912(2) . ?
Cr6 F6 1.909(2) . ?
Cr6 O24 1.957(3) . ?
Cr6 O26 1.952(3) . ?
Cr6 O27 1.950(3) . ?
Cr6 O29 1.966(2) . ?
Cr7 F6 1.917(2) . ?
Cr7 F7 1.905(2) . ?
Cr7 O28 1.956(2) . ?
Cr7 O30 1.960(3) . ?
Cr7 O31 1.956(3) . ?
Cr7 O33 1.960(3) . ?
Cr8 F7 1.920(2) . ?
Cr8 F8 1.924(2) . ?
Cr8 O32 1.953(3) . ?
Cr8 O34 1.958(3) . ?
Cr8 O35 1.947(3) . ?
Cr8 O37 1.964(3) . ?
O7 C1 1.252(4) . ?
O8 C1 1.255(5) . ?
O9 C6 1.267(4) . ?
O10 C6 1.264(4) . ?
O11 C11 1.254(4) . ?
O12 C11 1.252(4) . ?
O13 C19 1.251(4) . ?
O14 C19 1.250(5) . ?
O15 C27 1.250(4) . ?
O16 C27 1.252(4) . ?
O17 C35 1.257(5) . ?
O18 C35 1.261(4) . ?
O19 C43 1.252(4) . ?
O20 C43 1.268(4) . ?
O21 C51 1.264(4) . ?
O22 C51 1.262(4) . ?
O23 C56 1.266(4) . ?
O24 C56 1.259(5) . ?
O25 C61 1.255(4) . ?
O26 C61 1.265(4) . ?
O27 C66 1.263(4) . ?
O28 C66 1.261(4) . ?
O29 C71 1.262(4) . ?
O30 C71 1.267(4) . ?
O31 C76 1.252(4) . ?
O32 C76 1.259(5) . ?
O33 C84 1.259(5) . ?
O34 C84 1.256(5) . ?
O35 C92 1.263(4) . ?
O36 C92 1.253(4) . ?
O37 C97 1.264(4) . ?
O38 C97 1.264(4) . ?
C1 C2 1.532(5) . ?
C2 C3 1.538(6) . ?
C2 C4 1.541(6) . ?
C2 C5 1.514(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.528(5) . ?
C7 C8 1.525(6) . ?
C7 C9 1.532(6) . ?
C7 C10 1.535(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.518(3) . ?
C12 C13 1.516(3) . ?
C12 C15 1.517(3) . ?
C12 C17 1.519(3) . ?
C19 C20 1.531(3) . ?
C20 C21 1.531(3) . ?
C20 C23 1.530(3) . ?
C20 C25 1.531(3) . ?
C20 C22 1.531(3) . ?
C20 C24 1.531(3) . ?
C20 C26 1.530(3) . ?
C27 C28 1.533(3) . ?
C28 C29 1.533(3) . ?
C28 C31 1.534(3) . ?
C28 C33 1.534(3) . ?
C28 C30 1.534(3) . ?
C28 C32 1.533(3) . ?
C28 C34 1.533(3) . ?
C35 C36 1.533(3) . ?
C36 C38 1.533(3) . ?
C36 C40 1.533(3) . ?
C36 C42 1.532(3) . ?
C36 C37 1.532(3) . ?
C36 C39 1.533(3) . ?
C36 C41 1.533(3) . ?
C43 C44 1.529(2) . ?
C44 C45 1.529(3) . ?
C44 C47 1.529(3) . ?
C44 C49 1.529(3) . ?
C44 C46 1.530(2) . ?
C44 C48 1.528(2) . ?
C44 C50 1.530(2) . ?
C51 C52 1.518(5) . ?
C52 C53 1.528(5) . ?
C52 C54 1.541(6) . ?
C52 C55 1.534(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.520(5) . ?
C57 C58 1.524(6) . ?
C57 C59 1.535(6) . ?
C57 C60 1.518(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.527(5) . ?
C62 C63 1.546(6) . ?
C62 C64 1.531(6) . ?
C62 C65 1.522(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.522(5) . ?
C67 C68 1.524(6) . ?
C67 C69 1.530(6) . ?
C67 C70 1.537(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.524(5) . ?
C72 C73 1.530(6) . ?
C72 C74 1.527(6) . ?
C72 C75 1.525(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.538(5) . ?
C77 C78 1.516(8) . ?
C77 C80 1.556(9) . ?
C77 C82 1.490(9) . ?
C77 C79 1.501(19) . ?
C77 C81 1.516(19) . ?
C77 C83 1.548(18) . ?
C84 C85 1.529(3) . ?
C85 C86 1.532(4) . ?
C85 C88 1.528(3) . ?
C85 C90 1.528(3) . ?
C85 C87 1.528(4) . ?
C85 C89 1.531(4) . ?
C85 C91 1.530(4) . ?
C92 C93 1.527(5) . ?
C93 C94 1.550(5) . ?
C93 C95 1.529(5) . ?
C93 C96 1.532(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.524(5) . ?
C98 C99 1.547(5) . ?
C98 C100 1.532(6) . ?
C98 C101 1.525(6) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
S1 O3 1.472(18) . ?
S1 O4 1.415(19) . ?
O1 S1A 1.483(15) . ?
O2 S1A 1.377(15) . ?
O6 S4 1.390(18) . ?
O74 S4 1.402(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.20(9) . . ?
F1 Cr1 O7 93.03(10) . . ?
F1 Cr1 O9 90.55(10) . . ?
F1 Cr1 O36 177.57(10) . . ?
F1 Cr1 O38 84.80(10) . . ?
F8 Cr1 O7 175.54(10) . . ?
F8 Cr1 O9 90.12(10) . . ?
F8 Cr1 O36 90.59(10) . . ?
F8 Cr1 O38 89.65(9) . . ?
O7 Cr1 O9 92.91(11) . . ?
O7 Cr1 O36 86.30(11) . . ?
O7 Cr1 O38 87.59(11) . . ?
O9 Cr1 O36 87.14(11) . . ?
O9 Cr1 O38 175.35(11) . . ?
O36 Cr1 O38 97.51(11) . . ?
F1 Cr2 F2 88.96(9) . . ?
F1 Cr2 O8 92.49(10) . . ?
F1 Cr2 O10 90.89(10) . . ?
F1 Cr2 O11 178.54(11) . . ?
F1 Cr2 O13 90.37(11) . . ?
F2 Cr2 O8 177.97(11) . . ?
F2 Cr2 O10 89.54(10) . . ?
F2 Cr2 O11 91.87(10) . . ?
F2 Cr2 O13 91.92(10) . . ?
O8 Cr2 O10 91.87(12) . . ?
O8 Cr2 O13 86.64(12) . . ?
O10 Cr2 O13 178.08(12) . . ?
O11 Cr2 O8 86.71(12) . . ?
O11 Cr2 O10 87.91(12) . . ?
O11 Cr2 O13 90.81(12) . . ?
F2 Cr3 F3 89.93(9) . . ?
F2 Cr3 O12 91.22(11) . . ?
F2 Cr3 O14 92.01(10) . . ?
F2 Cr3 O15 176.89(11) . . ?
F2 Cr3 O17 90.31(11) . . ?
F3 Cr3 O12 178.55(11) . . ?
F3 Cr3 O14 90.26(11) . . ?
F3 Cr3 O15 92.89(11) . . ?
F3 Cr3 O17 91.03(10) . . ?
O12 Cr3 O14 90.58(13) . . ?
O12 Cr3 O17 88.08(12) . . ?
O15 Cr3 O12 85.98(12) . . ?
O15 Cr3 O14 86.66(13) . . ?
O15 Cr3 O17 90.96(13) . . ?
O17 Cr3 O14 177.34(12) . . ?
F3 Cr4 O16 93.07(10) . . ?
F3 Cr4 O18 90.12(10) . . ?
F3 Cr4 O19 177.20(10) . . ?
F3 Cr4 O21 87.54(10) . . ?
F4 Cr4 F3 91.65(9) . . ?
F4 Cr4 O16 175.14(10) . . ?
F4 Cr4 O18 90.17(10) . . ?
F4 Cr4 O19 90.24(10) . . ?
F4 Cr4 O21 90.19(10) . . ?
O16 Cr4 O21 88.88(11) . . ?
O18 Cr4 O16 90.96(12) . . ?
O18 Cr4 O21 177.64(11) . . ?
O19 Cr4 O16 85.08(11) . . ?
O19 Cr4 O18 87.81(11) . . ?
O19 Cr4 O21 94.52(11) . . ?
F4 Cr5 O20 93.00(10) . . ?
F4 Cr5 O22 90.07(10) . . ?
F4 Cr5 O23 178.92(10) . . ?
F4 Cr5 O25 89.96(10) . . ?
F5 Cr5 F4 88.91(9) . . ?
F5 Cr5 O20 177.43(10) . . ?
F5 Cr5 O22 87.41(10) . . ?
F5 Cr5 O23 91.84(10) . . ?
F5 Cr5 O25 91.12(10) . . ?
O20 Cr5 O23 86.28(11) . . ?
O20 Cr5 O25 87.17(11) . . ?
O22 Cr5 O20 94.30(11) . . ?
O22 Cr5 O23 89.18(11) . . ?
O22 Cr5 O25 178.53(11) . . ?
O23 Cr5 O25 90.80(11) . . ?
F5 Cr6 O24 93.61(10) . . ?
F5 Cr6 O26 91.55(10) . . ?
F5 Cr6 O27 178.61(10) . . ?
F5 Cr6 O29 88.37(9) . . ?
F6 Cr6 F5 88.38(9) . . ?
F6 Cr6 O24 177.98(10) . . ?
F6 Cr6 O26 90.53(10) . . ?
F6 Cr6 O27 90.24(10) . . ?
F6 Cr6 O29 92.59(10) . . ?
O24 Cr6 O29 87.13(11) . . ?
O26 Cr6 O24 89.76(11) . . ?
O26 Cr6 O29 176.87(11) . . ?
O27 Cr6 O24 87.77(11) . . ?
O27 Cr6 O26 88.59(11) . . ?
O27 Cr6 O29 91.57(11) . . ?
F6 Cr7 O28 92.50(10) . . ?
F6 Cr7 O30 91.05(10) . . ?
F6 Cr7 O31 178.81(11) . . ?
F6 Cr7 O33 88.69(10) . . ?
F7 Cr7 F6 88.06(9) . . ?
F7 Cr7 O28 178.17(11) . . ?
F7 Cr7 O30 89.87(10) . . ?
F7 Cr7 O31 92.23(10) . . ?
F7 Cr7 O33 91.11(10) . . ?
O28 Cr7 O30 91.87(11) . . ?
O28 Cr7 O31 87.25(11) . . ?
O28 Cr7 O33 87.16(11) . . ?
O30 Cr7 O33 178.98(11) . . ?
O31 Cr7 O30 87.79(11) . . ?
O31 Cr7 O33 92.46(11) . . ?
F7 Cr8 F8 89.05(9) . . ?
F7 Cr8 O32 93.98(10) . . ?
F7 Cr8 O34 89.98(10) . . ?
F7 Cr8 O35 177.77(11) . . ?
F7 Cr8 O37 85.11(10) . . ?
F8 Cr8 O32 176.20(10) . . ?
F8 Cr8 O34 90.07(10) . . ?
F8 Cr8 O35 90.82(10) . . ?
F8 Cr8 O37 90.66(9) . . ?
O32 Cr8 O34 92.22(12) . . ?
O32 Cr8 O37 87.31(11) . . ?
O34 Cr8 O37 175.02(11) . . ?
O35 Cr8 O32 86.25(11) . . ?
O35 Cr8 O34 87.80(11) . . ?
O35 Cr8 O37 97.12(11) . . ?
Cr2 F1 Cr1 124.85(11) . . ?
Cr3 F2 Cr2 125.05(11) . . ?
Cr3 F3 Cr4 123.54(10) . . ?
Cr4 F4 Cr5 123.87(11) . . ?
Cr6 F5 Cr5 123.74(10) . . ?
Cr6 F6 Cr7 123.08(11) . . ?
Cr7 F7 Cr8 122.74(10) . . ?
Cr8 F8 Cr1 124.59(10) . . ?
C1 O7 Cr1 134.0(3) . . ?
C1 O8 Cr2 133.8(3) . . ?
C6 O9 Cr1 133.2(2) . . ?
C6 O10 Cr2 134.1(2) . . ?
C11 O11 Cr2 134.4(2) . . ?
C11 O12 Cr3 135.0(2) . . ?
C19 O13 Cr2 134.2(2) . . ?
C19 O14 Cr3 134.3(2) . . ?
C27 O15 Cr3 131.1(3) . . ?
C27 O16 Cr4 136.1(2) . . ?
C35 O17 Cr3 135.7(2) . . ?
C35 O18 Cr4 131.5(2) . . ?
C43 O19 Cr4 132.9(2) . . ?
C43 O20 Cr5 132.0(2) . . ?
C51 O21 Cr4 133.8(2) . . ?
C51 O22 Cr5 130.5(2) . . ?
C56 O23 Cr5 130.4(2) . . ?
C56 O24 Cr6 134.9(2) . . ?
C61 O25 Cr5 136.2(2) . . ?
C61 O26 Cr6 129.3(2) . . ?
C66 O27 Cr6 128.6(2) . . ?
C66 O28 Cr7 132.9(2) . . ?
C71 O29 Cr6 134.5(2) . . ?
C71 O30 Cr7 128.0(2) . . ?
C76 O31 Cr7 129.4(3) . . ?
C76 O32 Cr8 133.2(2) . . ?
C84 O33 Cr7 134.0(2) . . ?
C84 O34 Cr8 128.5(3) . . ?
C92 O35 Cr8 132.9(2) . . ?
C92 O36 Cr1 134.3(2) . . ?
C97 O37 Cr8 129.7(2) . . ?
C97 O38 Cr1 130.8(2) . . ?
O7 C1 O8 126.1(4) . . ?
O7 C1 C2 116.3(4) . . ?
O8 C1 C2 117.6(3) . . ?
C1 C2 C3 109.7(3) . . ?
C1 C2 C4 105.6(3) . . ?
C3 C2 C4 109.3(4) . . ?
C5 C2 C1 110.6(4) . . ?
C5 C2 C3 112.1(4) . . ?
C5 C2 C4 109.3(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 116.3(3) . . ?
O10 C6 O9 125.9(4) . . ?
O10 C6 C7 117.7(3) . . ?
C6 C7 C9 108.2(3) . . ?
C6 C7 C10 106.6(3) . . ?
C8 C7 C6 111.4(3) . . ?
C8 C7 C9 109.3(4) . . ?
C8 C7 C10 110.8(4) . . ?
C9 C7 C10 110.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 116.4(3) . . ?
O12 C11 O11 125.1(3) . . ?
O12 C11 C12 118.5(3) . . ?
C11 C12 C17 105.2(3) . . ?
C13 C12 C11 111.3(3) . . ?
C13 C12 C15 110.2(2) . . ?
C13 C12 C17 110.0(2) . . ?
C15 C12 C11 110.5(3) . . ?
C15 C12 C17 109.6(2) . . ?
O13 C19 C20 117.0(3) . . ?
O14 C19 O13 125.2(3) . . ?
O14 C19 C20 117.7(3) . . ?
C19 C20 C21 110.6(5) . . ?
C19 C20 C25 107.8(5) . . ?
C19 C20 C24 108.6(6) . . ?
C23 C20 C19 108.1(4) . . ?
C23 C20 C21 109.6(3) . . ?
C23 C20 C25 109.6(3) . . ?
C25 C20 C21 111.0(6) . . ?
C22 C20 C19 112.0(8) . . ?
C22 C20 C24 109.5(4) . . ?
C26 C20 C19 104.4(8) . . ?
C26 C20 C22 112.4(11) . . ?
C26 C20 C24 109.7(4) . . ?
O15 C27 O16 125.6(3) . . ?
O15 C27 C28 117.3(3) . . ?
O16 C27 C28 117.0(3) . . ?
C27 C28 C31 106.1(8) . . ?
C27 C28 C33 103.3(6) . . ?
C27 C28 C30 104.4(9) . . ?
C27 C28 C34 105.2(7) . . ?
C29 C28 C27 114.4(8) . . ?
C29 C28 C31 110.9(2) . . ?
C29 C28 C33 110.8(3) . . ?
C31 C28 C33 110.9(3) . . ?
C32 C28 C27 114.1(9) . . ?
C32 C28 C30 110.9(3) . . ?
C32 C28 C34 111.0(3) . . ?
C34 C28 C30 110.9(3) . . ?
O17 C35 O18 125.3(3) . . ?
O17 C35 C36 116.3(3) . . ?
O18 C35 C36 118.3(3) . . ?
C35 C36 C38 107.8(4) . . ?
C35 C36 C40 108.2(4) . . ?
C35 C36 C39 107.8(6) . . ?
C35 C36 C41 111.7(6) . . ?
C38 C36 C40 110.1(2) . . ?
C42 C36 C35 110.2(5) . . ?
C42 C36 C38 110.4(2) . . ?
C42 C36 C40 110.2(2) . . ?
C37 C36 C35 106.4(6) . . ?
C37 C36 C39 110.3(3) . . ?
C37 C36 C41 110.4(3) . . ?
C39 C36 C41 110.2(3) . . ?
O19 C43 O20 126.0(3) . . ?
O19 C43 C44 116.9(3) . . ?
O20 C43 C44 116.9(3) . . ?
C43 C44 C45 115.2(17) . . ?
C43 C44 C47 106.9(15) . . ?
C43 C44 C49 104.4(14) . . ?
C43 C44 C46 111.3(4) . . ?
C43 C44 C50 104.7(4) . . ?
C45 C44 C47 110.1(3) . . ?
C49 C44 C45 110.0(3) . . ?
C49 C44 C47 110.0(3) . . ?
C46 C44 C50 109.5(2) . . ?
C48 C44 C43 110.7(4) . . ?
C48 C44 C46 110.4(2) . . ?
C48 C44 C50 110.1(2) . . ?
O21 C51 C52 117.2(3) . . ?
O22 C51 O21 125.2(3) . . ?
O22 C51 C52 117.5(3) . . ?
C51 C52 C53 111.3(3) . . ?
C51 C52 C54 104.3(3) . . ?
C51 C52 C55 111.0(3) . . ?
C53 C52 C54 109.9(3) . . ?
C53 C52 C55 110.9(3) . . ?
C55 C52 C54 109.2(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 C57 118.6(3) . . ?
O24 C56 O23 125.2(4) . . ?
O24 C56 C57 116.1(3) . . ?
C56 C57 C58 107.9(4) . . ?
C56 C57 C59 107.7(3) . . ?
C58 C57 C59 108.6(4) . . ?
C60 C57 C56 111.5(3) . . ?
C60 C57 C58 110.6(4) . . ?
C60 C57 C59 110.4(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.7(3) . . ?
O25 C61 C62 116.6(3) . . ?
O26 C61 C62 117.8(3) . . ?
C61 C62 C63 106.3(3) . . ?
C61 C62 C64 109.1(3) . . ?
C64 C62 C63 109.9(4) . . ?
C65 C62 C61 111.0(3) . . ?
C65 C62 C63 109.6(4) . . ?
C65 C62 C64 110.9(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 C67 115.4(3) . . ?
O28 C66 O27 126.3(3) . . ?
O28 C66 C67 118.3(3) . . ?
C66 C67 C68 107.8(3) . . ?
C66 C67 C69 110.8(3) . . ?
C66 C67 C70 107.9(4) . . ?
C68 C67 C69 110.0(4) . . ?
C68 C67 C70 109.9(4) . . ?
C69 C67 C70 110.5(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.4(3) . . ?
O29 C71 C72 117.8(3) . . ?
O30 C71 C72 116.8(3) . . ?
C71 C72 C73 106.9(3) . . ?
C71 C72 C74 111.0(3) . . ?
C71 C72 C75 109.0(3) . . ?
C74 C72 C73 110.2(4) . . ?
C75 C72 C73 110.4(4) . . ?
C75 C72 C74 109.3(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 O32 126.2(4) . . ?
O31 C76 C77 116.9(3) . . ?
O32 C76 C77 116.9(3) . . ?
C76 C77 C80 105.0(5) . . ?
C76 C77 C83 106.4(10) . . ?
C78 C77 C76 112.4(4) . . ?
C78 C77 C80 105.7(5) . . ?
C82 C77 C76 109.5(6) . . ?
C82 C77 C78 113.2(6) . . ?
C82 C77 C80 110.7(6) . . ?
C79 C77 C76 108.2(11) . . ?
C79 C77 C81 109.9(15) . . ?
C79 C77 C83 108.4(12) . . ?
C81 C77 C76 111.9(17) . . ?
C81 C77 C83 111.9(15) . . ?
O33 C84 C85 117.8(3) . . ?
O34 C84 O33 126.3(3) . . ?
O34 C84 C85 115.9(4) . . ?
C84 C85 C86 103.4(5) . . ?
C84 C85 C89 100.8(7) . . ?
C84 C85 C91 113.3(7) . . ?
C88 C85 C84 113.5(4) . . ?
C88 C85 C86 109.2(3) . . ?
C88 C85 C90 110.1(3) . . ?
C90 C85 C84 111.2(5) . . ?
C90 C85 C86 109.2(3) . . ?
C87 C85 C84 114.1(7) . . ?
C87 C85 C89 109.4(3) . . ?
C87 C85 C91 109.6(3) . . ?
C91 C85 C89 109.2(3) . . ?
O35 C92 C93 116.4(3) . . ?
O36 C92 O35 125.5(3) . . ?
O36 C92 C93 118.0(3) . . ?
C92 C93 C94 104.3(3) . . ?
C92 C93 C95 111.1(3) . . ?
C92 C93 C96 111.3(3) . . ?
C95 C93 C94 109.1(3) . . ?
C95 C93 C96 111.5(3) . . ?
C96 C93 C94 109.2(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 124.4(3) . . ?
O37 C97 C98 118.0(3) . . ?
O38 C97 C98 117.5(3) . . ?
C97 C98 C99 103.6(3) . . ?
C97 C98 C100 111.0(3) . . ?
C97 C98 C101 112.1(3) . . ?
C100 C98 C99 109.3(3) . . ?
C101 C98 C99 109.4(3) . . ?
C101 C98 C100 111.1(4) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 115.2(16) . . ?
O6 S4 O74 121.6(18) . . ?
O2 S1A O1 116.8(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT220_test                
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.9 Ratio 
RESPONSE:
The Pivates disorder were model where possible
;
# start Validation Reply Form
_vrf_PLAT601_test                
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        253 Ang**3
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT910_test                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         52 Note  
RESPONSE: 
Reduction of the beam stop mask did not yield siginificant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw106_1_240_00
_database_code_depnum_ccdc_archive 'CCDC 1920762'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.84(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.67 S0.83'
_chemical_formula_weight         2239.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.9035(10)
_cell_length_b                   16.6096(3)
_cell_length_c                   44.7863(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.483(3)
_cell_angle_gamma                90
_cell_volume                     24160.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23205
_cell_measurement_temperature    249.9(5)
_cell_measurement_theta_max      26.3170
_cell_measurement_theta_min      3.4460
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9366
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            73573
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.442
_diffrn_ambient_temperature      249.9(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   1.00   12.21    --   17.70  36.00  87.00   25
  2  ω    -29.00 106.00   1.00   12.21    --   17.70  29.00   0.00  135
  3  ω    -68.00 -24.00   1.00   12.21    --   17.70  14.00-120.00   44
  4  ω    -12.00  49.00   1.00   12.21    --   17.70  14.00-120.00   61
  5  ω     64.00 107.00   1.00   12.21    --   17.70  14.00-120.00   43
  6  ω    -70.00 -44.00   1.00   12.21    --   17.70  29.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18895
_reflns_number_total             24445
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24445
_refine_ls_number_restraints     1013
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+28.2164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 O74-O6
 2.4 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 H53B-H47B_$1
 -2 with sigma of 0.001
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C32 \\sim C31 \\sim C30 \\sim C29 \\sim C34 \\sim C33: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57485(2) 0.51612(2) 0.66368(2) 0.03258(10) Uani 1 1 d . . . . .
Cr2 Cr 0.49822(2) 0.38552(2) 0.65879(2) 0.04012(11) Uani 1 1 d . . . . .
Cr3 Cr 0.48172(2) 0.18946(2) 0.63796(2) 0.04168(11) Uani 1 1 d . . . . .
Cr4 Cr 0.53046(2) 0.05135(2) 0.60894(2) 0.04002(11) Uani 1 1 d . . . . .
Cr5 Cr 0.61282(2) 0.04777(2) 0.58554(2) 0.03593(10) Uani 1 1 d . . . . .
Cr6 Cr 0.68815(2) 0.18050(2) 0.59029(2) 0.03776(10) Uani 1 1 d . . . . .
Cr7 Cr 0.69795(2) 0.38024(2) 0.60397(2) 0.03508(10) Uani 1 1 d . . . . .
Cr8 Cr 0.65909(2) 0.51242(2) 0.64242(2) 0.03373(10) Uani 1 1 d . . . . .
F1 F 0.54010(4) 0.42607(8) 0.64487(3) 0.0369(3) Uani 1 1 d . . . . .
F2 F 0.51697(4) 0.27902(8) 0.65566(3) 0.0379(3) Uani 1 1 d . . . . .
F3 F 0.51490(4) 0.16002(8) 0.61392(3) 0.0368(3) Uani 1 1 d . . . . .
F4 F 0.58485(4) 0.08449(8) 0.61296(3) 0.0376(3) Uani 1 1 d . . . . .
F5 F 0.63247(4) 0.15499(8) 0.58435(3) 0.0358(3) Uani 1 1 d . . . . .
F6 F 0.68452(4) 0.27432(8) 0.61378(3) 0.0376(3) Uani 1 1 d . . . . .
F7 F 0.65394(4) 0.42139(8) 0.61498(3) 0.0349(3) Uani 1 1 d . . . . .
F8 F 0.62086(4) 0.46242(8) 0.65861(3) 0.0352(3) Uani 1 1 d . . . . .
O7 O 0.52983(6) 0.57767(11) 0.66819(5) 0.0487(5) Uani 1 1 d . . . . .
O8 O 0.47754(6) 0.49384(12) 0.66133(7) 0.0650(6) Uani 1 1 d . . . . .
O9 O 0.58926(6) 0.46790(12) 0.70642(4) 0.0463(5) Uani 1 1 d . . . . .
O10 O 0.53597(6) 0.38970(12) 0.70360(5) 0.0499(5) Uani 1 1 d . . . . .
O11 O 0.45575(7) 0.34596(13) 0.67386(6) 0.0622(6) Uani 1 1 d . . . . .
O12 O 0.44756(8) 0.21659(13) 0.66285(7) 0.0708(7) Uani 1 1 d . . . . .
O13 O 0.45904(6) 0.38242(12) 0.61430(6) 0.0610(6) Uani 1 1 d . . . . .
O14 O 0.44586(6) 0.25375(13) 0.60195(5) 0.0586(6) Uani 1 1 d . . . . .
O15 O 0.44367(7) 0.10002(14) 0.62109(7) 0.0753(8) Uani 1 1 d . . . . .
O16 O 0.47598(7) 0.01004(13) 0.60345(6) 0.0668(7) Uani 1 1 d . . . . .
O17 O 0.51536(8) 0.12247(13) 0.67389(5) 0.0613(6) Uani 1 1 d . . . . .
O18 O 0.54950(7) 0.03536(14) 0.65539(5) 0.0608(6) Uani 1 1 d . . . . .
O19 O 0.54463(8) -0.06085(12) 0.60573(6) 0.0664(7) Uani 1 1 d . . . . .
O20 O 0.59536(7) -0.06334(11) 0.58709(5) 0.0524(5) Uani 1 1 d . . . . .
O21 O 0.51082(6) 0.07157(13) 0.56287(5) 0.0514(5) Uani 1 1 d . . . . .
O22 O 0.56471(6) 0.07602(12) 0.54780(4) 0.0468(5) Uani 1 1 d . . . . .
O23 O 0.63960(7) 0.00779(12) 0.55682(5) 0.0531(5) Uani 1 1 d . . . . .
O24 O 0.69459(7) 0.08567(12) 0.56666(6) 0.0558(5) Uani 1 1 d . . . . .
O25 O 0.66186(6) 0.02195(11) 0.62322(5) 0.0489(5) Uani 1 1 d . . . . .
O26 O 0.70863(6) 0.11831(12) 0.63006(5) 0.0512(5) Uani 1 1 d . . . . .
O27 O 0.74515(6) 0.20695(12) 0.59690(6) 0.0543(5) Uani 1 1 d . . . . .
O28 O 0.74446(6) 0.34099(11) 0.59358(5) 0.0492(5) Uani 1 1 d . . . . .
O29 O 0.66846(6) 0.23886(11) 0.54925(4) 0.0458(5) Uani 1 1 d . . . . .
O30 O 0.66089(6) 0.36838(11) 0.55924(4) 0.0468(5) Uani 1 1 d . . . . .
O31 O 0.71142(7) 0.48752(12) 0.59262(5) 0.0538(5) Uani 1 1 d . . . . .
O32 O 0.69619(6) 0.56978(12) 0.62612(5) 0.0514(5) Uani 1 1 d . . . . .
O33 O 0.73616(5) 0.39156(12) 0.64831(5) 0.0476(5) Uani 1 1 d . . . . .
O34 O 0.70531(6) 0.46053(13) 0.67606(5) 0.0524(5) Uani 1 1 d . . . . .
O35 O 0.66604(6) 0.60294(11) 0.67165(5) 0.0467(5) Uani 1 1 d . . . . .
O36 O 0.61020(6) 0.60680(11) 0.68472(5) 0.0431(4) Uani 1 1 d . . . . .
O37 O 0.61333(6) 0.55781(10) 0.60641(4) 0.0398(4) Uani 1 1 d . . . . .
O38 O 0.55772(5) 0.55688(11) 0.61951(4) 0.0402(4) Uani 1 1 d . . . . .
C1 C 0.49357(9) 0.56247(16) 0.66518(7) 0.0449(6) Uani 1 1 d . . . . .
C2 C 0.46581(11) 0.6334(2) 0.66499(11) 0.0719(9) Uani 1 1 d D U . . .
C3 C 0.4259(6) 0.5957(14) 0.6673(6) 0.083(3) Uani 0.360(8) 1 d D U P A 1
H3A H 0.4333 0.5595 0.6855 0.124 Uiso 0.360(8) 1 calc R . P A 1
H3B H 0.4083 0.6382 0.6700 0.124 Uiso 0.360(8) 1 calc R . P A 1
H3C H 0.4112 0.5660 0.6478 0.124 Uiso 0.360(8) 1 calc R . P A 1
C4 C 0.4572(5) 0.6879(8) 0.6384(4) 0.0899(19) Uani 0.360(8) 1 d D U P A 1
H4A H 0.4395 0.7308 0.6404 0.135 Uiso 0.360(8) 1 calc R . P A 1
H4B H 0.4828 0.7107 0.6384 0.135 Uiso 0.360(8) 1 calc R . P A 1
H4C H 0.4437 0.6590 0.6185 0.135 Uiso 0.360(8) 1 calc R . P A 1
C5 C 0.4896(4) 0.6745(8) 0.6994(3) 0.095(2) Uani 0.360(8) 1 d D U P A 1
H5A H 0.4944 0.6345 0.7162 0.142 Uiso 0.360(8) 1 calc R . P A 1
H5B H 0.5158 0.6958 0.7001 0.142 Uiso 0.360(8) 1 calc R . P A 1
H5C H 0.4730 0.7179 0.7028 0.142 Uiso 0.360(8) 1 calc R . P A 1
C6 C 0.57058(9) 0.42042(17) 0.71819(6) 0.0428(6) Uani 1 1 d . . . . .
C7 C 0.59216(13) 0.3992(3) 0.75378(8) 0.0742(10) Uani 1 1 d D U . . .
C8 C 0.5663(2) 0.3457(5) 0.76588(13) 0.106(2) Uani 0.794(6) 1 d D U P B 1
H8A H 0.5402 0.3718 0.7625 0.158 Uiso 0.794(6) 1 calc R . P B 1
H8B H 0.5614 0.2950 0.7543 0.158 Uiso 0.794(6) 1 calc R . P B 1
H8C H 0.5806 0.3357 0.7886 0.158 Uiso 0.794(6) 1 calc R . P B 1
C9 C 0.6005(3) 0.4779(4) 0.77264(14) 0.120(2) Uani 0.794(6) 1 d D U P B 1
H9A H 0.6172 0.5128 0.7650 0.180 Uiso 0.794(6) 1 calc R . P B 1
H9B H 0.5746 0.5043 0.7697 0.180 Uiso 0.794(6) 1 calc R . P B 1
H9C H 0.6150 0.4666 0.7952 0.180 Uiso 0.794(6) 1 calc R . P B 1
C10 C 0.6336(2) 0.3638(5) 0.75797(15) 0.118(2) Uani 0.794(6) 1 d D U P B 1
H10A H 0.6487 0.4011 0.7497 0.177 Uiso 0.794(6) 1 calc R . P B 1
H10B H 0.6490 0.3541 0.7806 0.177 Uiso 0.794(6) 1 calc R . P B 1
H10C H 0.6298 0.3134 0.7463 0.177 Uiso 0.794(6) 1 calc R . P B 1
C11 C 0.44033(9) 0.27909(19) 0.67479(7) 0.0486(7) Uani 1 1 d D . . . .
C12 C 0.41134(10) 0.2731(2) 0.69296(9) 0.0773(11) Uani 1 1 d D U . . .
C19 C 0.43946(8) 0.32736(19) 0.59629(7) 0.0473(7) Uani 1 1 d D . . . .
C20 C 0.40437(9) 0.3504(2) 0.56556(7) 0.0739(10) Uani 1 1 d D U . . .
C27 C 0.44624(9) 0.03398(17) 0.60934(7) 0.0481(7) Uani 1 1 d D . . . .
C28 C 0.41025(9) -0.02373(18) 0.60287(8) 0.0781(11) Uani 1 1 d D U . . .
C35 C 0.54031(9) 0.06568(18) 0.67733(6) 0.0493(7) Uani 1 1 d D . . . .
C36 C 0.55932(11) 0.0306(2) 0.71073(7) 0.0937(12) Uani 1 1 d D U . . .
C43 C 0.57217(10) -0.09592(14) 0.59907(7) 0.0479(7) Uani 1 1 d D . . . .
C44 C 0.57789(9) -0.18552(13) 0.60641(7) 0.0658(9) Uani 1 1 d D U . . .
C51 C 0.52810(9) 0.09062(16) 0.54391(6) 0.0419(6) Uani 1 1 d . . . . .
C52 C 0.50319(12) 0.1397(2) 0.51458(8) 0.0712(10) Uani 1 1 d . . . . .
C53 C 0.51715(17) 0.1215(3) 0.48649(9) 0.1102(18) Uani 1 1 d . . . . .
H53A H 0.5470 0.1211 0.4941 0.165 Uiso 1 1 calc GR . . . .
H53B H 0.5066 0.1627 0.4701 0.165 Uiso 1 1 calc DGR . . . .
H53C H 0.5067 0.0693 0.4774 0.165 Uiso 1 1 calc GR . . . .
C54 C 0.5125(2) 0.2266(2) 0.52552(12) 0.127(2) Uani 1 1 d . . . . .
H54A H 0.5051 0.2358 0.5441 0.191 Uiso 1 1 calc GR . . . .
H54B H 0.4966 0.2624 0.5083 0.191 Uiso 1 1 calc GR . . . .
H54C H 0.5416 0.2372 0.5311 0.191 Uiso 1 1 calc GR . . . .
C55 C 0.45713(14) 0.1211(4) 0.50467(13) 0.124(2) Uani 1 1 d . . . . .
H55A H 0.4523 0.0647 0.4990 0.185 Uiso 1 1 calc GR . . . .
H55B H 0.4416 0.1540 0.4863 0.185 Uiso 1 1 calc GR . . . .
H55C H 0.4484 0.1329 0.5224 0.185 Uiso 1 1 calc GR . . . .
C56 C 0.67289(10) 0.02606(17) 0.55422(7) 0.0468(7) Uani 1 1 d . . . . .
C57 C 0.68862(13) -0.0296(2) 0.53408(11) 0.0783(11) Uani 1 1 d . U . . .
C58 C 0.7303(2) -0.0586(4) 0.55520(17) 0.163(3) Uani 1 1 d . U . . .
H58A H 0.7464 -0.0136 0.5672 0.245 Uiso 1 1 calc GR . . . .
H58B H 0.7442 -0.0824 0.5421 0.245 Uiso 1 1 calc GR . . . .
H58C H 0.7275 -0.0986 0.5700 0.245 Uiso 1 1 calc GR . . . .
C59 C 0.6966(2) 0.0227(4) 0.50868(14) 0.136(2) Uani 1 1 d . U . . .
H59A H 0.7020 -0.0118 0.4932 0.204 Uiso 1 1 calc GR . . . .
H59B H 0.7203 0.0570 0.5190 0.204 Uiso 1 1 calc GR . . . .
H59C H 0.6727 0.0558 0.4978 0.204 Uiso 1 1 calc GR . . . .
C60 C 0.65931(19) -0.0931(4) 0.51817(17) 0.148(2) Uani 1 1 d . U . . .
H60A H 0.6540 -0.1259 0.5342 0.221 Uiso 1 1 calc GR . . . .
H60B H 0.6707 -0.1265 0.5057 0.221 Uiso 1 1 calc GR . . . .
H60C H 0.6338 -0.0691 0.5041 0.221 Uiso 1 1 calc GR . . . .
C61 C 0.69564(9) 0.05460(17) 0.63820(7) 0.0447(7) Uani 1 1 d . . . . .
C62 C 0.72423(12) 0.0113(2) 0.66813(8) 0.0720(9) Uani 1 1 d D U . . .
C63 C 0.7356(3) -0.0696(5) 0.65613(17) 0.099(2) Uani 0.670(10) 1 d D U P C 1
H63A H 0.7106 -0.0988 0.6441 0.149 Uiso 0.670(10) 1 calc R . P C 1
H63B H 0.7510 -0.0590 0.6424 0.149 Uiso 0.670(10) 1 calc R . P C 1
H63C H 0.7522 -0.1017 0.6744 0.149 Uiso 0.670(10) 1 calc R . P C 1
C64 C 0.6970(3) -0.0111(5) 0.6880(2) 0.085(2) Uani 0.670(10) 1 d D U P C 1
H64A H 0.6733 -0.0421 0.6746 0.128 Uiso 0.670(10) 1 calc R . P C 1
H64B H 0.7130 -0.0427 0.7065 0.128 Uiso 0.670(10) 1 calc R . P C 1
H64C H 0.6876 0.0378 0.6950 0.128 Uiso 0.670(10) 1 calc R . P C 1
C65 C 0.7611(2) 0.0589(6) 0.6867(2) 0.099(2) Uani 0.670(10) 1 d D U P C 1
H65A H 0.7779 0.0283 0.7054 0.149 Uiso 0.670(10) 1 calc R . P C 1
H65B H 0.7768 0.0707 0.6734 0.149 Uiso 0.670(10) 1 calc R . P C 1
H65C H 0.7526 0.1088 0.6937 0.149 Uiso 0.670(10) 1 calc R . P C 1
C66 C 0.76121(9) 0.27343(18) 0.59536(7) 0.0465(7) Uani 1 1 d . . . . .
C67 C 0.80505(11) 0.2703(2) 0.59565(11) 0.0704(10) Uani 1 1 d . . . . .
C68 C 0.83212(12) 0.2331(3) 0.62742(13) 0.1041(17) Uani 1 1 d . . . . .
H68A H 0.8313 0.2663 0.6450 0.156 Uiso 1 1 calc GR . . . .
H68B H 0.8602 0.2295 0.6282 0.156 Uiso 1 1 calc GR . . . .
H68C H 0.8221 0.1796 0.6293 0.156 Uiso 1 1 calc GR . . . .
C69 C 0.82018(14) 0.3546(3) 0.59196(15) 0.1098(18) Uani 1 1 d . . . . .
H69A H 0.8020 0.3781 0.5720 0.165 Uiso 1 1 calc GR . . . .
H69B H 0.8478 0.3512 0.5918 0.165 Uiso 1 1 calc GR . . . .
H69C H 0.8203 0.3880 0.6098 0.165 Uiso 1 1 calc GR . . . .
C70 C 0.80512(17) 0.2163(3) 0.56837(15) 0.123(2) Uani 1 1 d . . . . .
H70A H 0.7861 0.2374 0.5482 0.185 Uiso 1 1 calc GR . . . .
H70B H 0.7967 0.1624 0.5717 0.185 Uiso 1 1 calc GR . . . .
H70C H 0.8326 0.2145 0.5678 0.185 Uiso 1 1 calc GR . . . .
C71 C 0.65693(9) 0.30948(17) 0.54067(6) 0.0425(6) Uani 1 1 d . . . . .
C72 C 0.63785(12) 0.3267(2) 0.50470(7) 0.0638(9) Uani 1 1 d . U . . .
C73 C 0.67042(19) 0.3749(4) 0.49695(12) 0.1238(19) Uani 1 1 d . U . . .
H73A H 0.6757 0.4251 0.5088 0.186 Uiso 1 1 calc GR . . . .
H73B H 0.6605 0.3863 0.4741 0.186 Uiso 1 1 calc GR . . . .
H73C H 0.6957 0.3438 0.5030 0.186 Uiso 1 1 calc GR . . . .
C74 C 0.62807(17) 0.2496(3) 0.48521(9) 0.1042(15) Uani 1 1 d . U . . .
H74A H 0.6528 0.2173 0.4905 0.156 Uiso 1 1 calc GR . . . .
H74B H 0.6179 0.2627 0.4625 0.156 Uiso 1 1 calc GR . . . .
H74C H 0.6073 0.2196 0.4901 0.156 Uiso 1 1 calc GR . . . .
C75 C 0.60040(18) 0.3788(4) 0.49763(11) 0.134(2) Uani 1 1 d . U . . .
H75A H 0.5807 0.3520 0.5050 0.201 Uiso 1 1 calc GR . . . .
H75B H 0.5879 0.3881 0.4747 0.201 Uiso 1 1 calc GR . . . .
H75C H 0.6083 0.4299 0.5087 0.201 Uiso 1 1 calc GR . . . .
C76 C 0.71071(9) 0.55516(16) 0.60496(8) 0.0498(7) Uani 1 1 d D . . . .
C77 C 0.72841(12) 0.62586(18) 0.59240(10) 0.0880(13) Uani 1 1 d D U . . .
C84 C 0.73351(9) 0.4167(2) 0.67378(7) 0.0533(8) Uani 1 1 d D . . . .
C85 C 0.76810(13) 0.3948(3) 0.70503(9) 0.139(2) Uani 1 1 d D U . . .
C92 C 0.64628(8) 0.62678(14) 0.68855(6) 0.0363(6) Uani 1 1 d . . . . .
C93 C 0.66903(9) 0.68220(17) 0.71665(6) 0.0462(7) Uani 1 1 d . . . . .
C94 C 0.69245(15) 0.6256(3) 0.74404(9) 0.0956(16) Uani 1 1 d . . . . .
H94A H 0.7084 0.6570 0.7627 0.143 Uiso 1 1 calc GR . . . .
H94B H 0.7108 0.5920 0.7376 0.143 Uiso 1 1 calc GR . . . .
H94C H 0.6731 0.5919 0.7492 0.143 Uiso 1 1 calc GR . . . .
C95 C 0.63914(13) 0.7344(3) 0.72560(10) 0.0859(13) Uani 1 1 d . . . . .
H95A H 0.6245 0.7696 0.7078 0.129 Uiso 1 1 calc GR . . . .
H95B H 0.6543 0.7666 0.7443 0.129 Uiso 1 1 calc GR . . . .
H95C H 0.6196 0.7004 0.7305 0.129 Uiso 1 1 calc GR . . . .
C96 C 0.69952(11) 0.7354(2) 0.70881(9) 0.0703(10) Uani 1 1 d . . . . .
H96A H 0.7200 0.7020 0.7049 0.105 Uiso 1 1 calc GR . . . .
H96B H 0.7130 0.7712 0.7267 0.105 Uiso 1 1 calc GR . . . .
H96C H 0.6850 0.7670 0.6898 0.105 Uiso 1 1 calc GR . . . .
C97 C 0.57514(8) 0.55291(14) 0.59941(6) 0.0368(6) Uani 1 1 d . . . . .
C98 C 0.54833(10) 0.53660(18) 0.56442(7) 0.0554(8) Uani 1 1 d . . . . .
C99 C 0.54559(13) 0.4445(2) 0.56236(9) 0.0783(12) Uani 1 1 d . . . . .
H99A H 0.5730 0.4220 0.5682 0.117 Uiso 1 1 calc GR . . . .
H99B H 0.5290 0.4286 0.5406 0.117 Uiso 1 1 calc GR . . . .
H99C H 0.5330 0.4245 0.5770 0.117 Uiso 1 1 calc GR . . . .
C100 C 0.50550(13) 0.5727(3) 0.55576(10) 0.0989(16) Uani 1 1 d . . . . .
H10D H 0.4933 0.5538 0.5708 0.148 Uiso 1 1 calc GR . . . .
H10E H 0.4884 0.5565 0.5342 0.148 Uiso 1 1 calc GR . . . .
H10F H 0.5075 0.6310 0.5568 0.148 Uiso 1 1 calc GR . . . .
C101 C 0.56850(17) 0.5673(3) 0.54149(8) 0.1018(17) Uani 1 1 d . . . . .
H10G H 0.5691 0.6256 0.5419 0.153 Uiso 1 1 calc GR . . . .
H10H H 0.5528 0.5488 0.5199 0.153 Uiso 1 1 calc GR . . . .
H10I H 0.5964 0.5467 0.5482 0.153 Uiso 1 1 calc GR . . . .
C13 C 0.3790(2) 0.2090(4) 0.6787(2) 0.134(4) Uani 0.716(8) 1 d D U P D 1
H13A H 0.3609 0.2064 0.6907 0.201 Uiso 0.716(8) 1 calc R . P D 1
H13B H 0.3630 0.2221 0.6565 0.201 Uiso 0.716(8) 1 calc R . P D 1
H13C H 0.3923 0.1572 0.6797 0.201 Uiso 0.716(8) 1 calc R . P D 1
C15 C 0.3909(2) 0.3533(3) 0.6936(2) 0.114(3) Uani 0.716(8) 1 d D U P D 1
H15A H 0.4118 0.3941 0.7027 0.171 Uiso 0.716(8) 1 calc R . P D 1
H15B H 0.3738 0.3686 0.6719 0.171 Uiso 0.716(8) 1 calc R . P D 1
H15C H 0.3740 0.3486 0.7065 0.171 Uiso 0.716(8) 1 calc R . P D 1
C17 C 0.4383(2) 0.2500(6) 0.72697(13) 0.149(4) Uani 0.716(8) 1 d D U P D 1
H17A H 0.4590 0.2912 0.7360 0.223 Uiso 0.716(8) 1 calc R . P D 1
H17B H 0.4214 0.2449 0.7399 0.223 Uiso 0.716(8) 1 calc R . P D 1
H17C H 0.4517 0.1990 0.7267 0.223 Uiso 0.716(8) 1 calc R . P D 1
C21 C 0.3784(3) 0.2776(4) 0.5501(2) 0.164(5) Uani 0.723(7) 1 d D U P E 1
H21A H 0.3955 0.2378 0.5451 0.246 Uiso 0.723(7) 1 calc R . P E 1
H21B H 0.3667 0.2546 0.5648 0.246 Uiso 0.723(7) 1 calc R . P E 1
H21C H 0.3564 0.2939 0.5305 0.246 Uiso 0.723(7) 1 calc R . P E 1
C23 C 0.4230(2) 0.3856(6) 0.54272(14) 0.140(4) Uani 0.723(7) 1 d D U P E 1
H23A H 0.4397 0.3450 0.5376 0.210 Uiso 0.723(7) 1 calc R . P E 1
H23B H 0.4012 0.4029 0.5232 0.210 Uiso 0.723(7) 1 calc R . P E 1
H23C H 0.4402 0.4313 0.5528 0.210 Uiso 0.723(7) 1 calc R . P E 1
C25 C 0.3784(3) 0.4137(6) 0.57362(18) 0.162(5) Uani 0.723(7) 1 d D U P E 1
H25A H 0.3665 0.3910 0.5882 0.243 Uiso 0.723(7) 1 calc R . P E 1
H25B H 0.3955 0.4594 0.5837 0.243 Uiso 0.723(7) 1 calc R . P E 1
H25C H 0.3565 0.4310 0.5541 0.243 Uiso 0.723(7) 1 calc R . P E 1
C29 C 0.41144(17) -0.0897(3) 0.57970(15) 0.127(3) Uani 0.852(6) 1 d D U P F 1
H29A H 0.4372 -0.1188 0.5886 0.191 Uiso 0.852(6) 1 calc R . P F 1
H29B H 0.3887 -0.1265 0.5764 0.191 Uiso 0.852(6) 1 calc R . P F 1
H29C H 0.4091 -0.0658 0.5593 0.191 Uiso 0.852(6) 1 calc R . P F 1
C31 C 0.37001(13) 0.0226(3) 0.58942(16) 0.128(3) Uani 0.852(6) 1 d D U P F 1
H31A H 0.3670 0.0450 0.5687 0.192 Uiso 0.852(6) 1 calc R . P F 1
H31B H 0.3472 -0.0134 0.5870 0.192 Uiso 0.852(6) 1 calc R . P F 1
H31C H 0.3701 0.0659 0.6040 0.192 Uiso 0.852(6) 1 calc R . P F 1
C33 C 0.4157(2) -0.0594(4) 0.63541(12) 0.154(3) Uani 0.852(6) 1 d D U P F 1
H33A H 0.4414 -0.0888 0.6437 0.232 Uiso 0.852(6) 1 calc R . P F 1
H33B H 0.4160 -0.0165 0.6502 0.232 Uiso 0.852(6) 1 calc R . P F 1
H33C H 0.3930 -0.0958 0.6332 0.232 Uiso 0.852(6) 1 calc R . P F 1
C38 C 0.52576(18) -0.0040(5) 0.72075(17) 0.114(2) Uani 0.652(7) 1 d D U P G 1
H38A H 0.5055 0.0374 0.7192 0.171 Uiso 0.652(7) 1 calc R . P G 1
H38B H 0.5126 -0.0485 0.7068 0.171 Uiso 0.652(7) 1 calc R . P G 1
H38C H 0.5377 -0.0229 0.7427 0.171 Uiso 0.652(7) 1 calc R . P G 1
C40 C 0.5803(2) 0.0981(4) 0.73377(15) 0.114(2) Uani 0.652(7) 1 d D U P G 1
H40A H 0.5603 0.1399 0.7326 0.171 Uiso 0.652(7) 1 calc R . P G 1
H40B H 0.5916 0.0772 0.7555 0.171 Uiso 0.652(7) 1 calc R . P G 1
H40C H 0.6023 0.1205 0.7280 0.171 Uiso 0.652(7) 1 calc R . P G 1
C42 C 0.5910(2) -0.0336(4) 0.71313(17) 0.113(2) Uani 0.652(7) 1 d D U P G 1
H42A H 0.6125 -0.0112 0.7067 0.169 Uiso 0.652(7) 1 calc R . P G 1
H42B H 0.6030 -0.0526 0.7351 0.169 Uiso 0.652(7) 1 calc R . P G 1
H42C H 0.5780 -0.0782 0.6991 0.169 Uiso 0.652(7) 1 calc R . P G 1
C45 C 0.6134(3) -0.2252(7) 0.6001(3) 0.079(3) Uani 0.274(9) 1 d D U P H 1
H45A H 0.6385 -0.1951 0.6108 0.119 Uiso 0.274(9) 1 calc R . P H 1
H45B H 0.6168 -0.2799 0.6082 0.119 Uiso 0.274(9) 1 calc R . P H 1
H45C H 0.6076 -0.2259 0.5772 0.119 Uiso 0.274(9) 1 calc R . P H 1
C47 C 0.5383(2) -0.2322(6) 0.5897(3) 0.067(2) Uani 0.274(9) 1 d D U P H 1
H47A H 0.5158 -0.2065 0.5938 0.101 Uiso 0.274(9) 1 calc R . P H 1
H47B H 0.5323 -0.2329 0.5667 0.101 Uiso 0.274(9) 1 calc DR . P H 1
H47C H 0.5416 -0.2869 0.5977 0.101 Uiso 0.274(9) 1 calc R . P H 1
C49 C 0.5870(4) -0.1841(7) 0.64235(11) 0.073(3) Uani 0.274(9) 1 d D U P H 1
H49A H 0.5643 -0.1588 0.6463 0.109 Uiso 0.274(9) 1 calc R . P H 1
H49B H 0.5904 -0.2388 0.6505 0.109 Uiso 0.274(9) 1 calc R . P H 1
H49C H 0.6121 -0.1539 0.6531 0.109 Uiso 0.274(9) 1 calc R . P H 1
C78 C 0.7414(3) 0.6935(4) 0.61720(18) 0.127(2) Uani 0.650(6) 1 d D U P I 1
H78A H 0.7180 0.7095 0.6227 0.191 Uiso 0.650(6) 1 calc R . P I 1
H78B H 0.7634 0.6748 0.6363 0.191 Uiso 0.650(6) 1 calc R . P I 1
H78C H 0.7508 0.7393 0.6083 0.191 Uiso 0.650(6) 1 calc R . P I 1
C80 C 0.6928(2) 0.6542(5) 0.56251(18) 0.134(2) Uani 0.650(6) 1 d D U P I 1
H80A H 0.6699 0.6706 0.5685 0.200 Uiso 0.650(6) 1 calc R . P I 1
H80B H 0.7017 0.6994 0.5530 0.200 Uiso 0.650(6) 1 calc R . P I 1
H80C H 0.6842 0.6105 0.5471 0.200 Uiso 0.650(6) 1 calc R . P I 1
C82 C 0.7647(2) 0.5998(4) 0.5834(2) 0.124(2) Uani 0.650(6) 1 d D U P I 1
H82A H 0.7752 0.6459 0.5755 0.187 Uiso 0.650(6) 1 calc R . P I 1
H82B H 0.7862 0.5779 0.6021 0.187 Uiso 0.650(6) 1 calc R . P I 1
H82C H 0.7556 0.5590 0.5667 0.187 Uiso 0.650(6) 1 calc R . P I 1
C86 C 0.7883(2) 0.4734(4) 0.72034(18) 0.147(2) Uani 0.645(5) 1 d D U P J 1
H86A H 0.7677 0.5087 0.7231 0.220 Uiso 0.645(5) 1 calc R . P J 1
H86B H 0.8095 0.4623 0.7411 0.220 Uiso 0.645(5) 1 calc R . P J 1
H86C H 0.8006 0.4992 0.7066 0.220 Uiso 0.645(5) 1 calc R . P J 1
C88 C 0.8003(2) 0.3393(5) 0.70070(17) 0.144(2) Uani 0.645(5) 1 d D U P J 1
H88A H 0.8213 0.3278 0.7215 0.215 Uiso 0.645(5) 1 calc R . P J 1
H88B H 0.7873 0.2894 0.6908 0.215 Uiso 0.645(5) 1 calc R . P J 1
H88C H 0.8127 0.3653 0.6871 0.215 Uiso 0.645(5) 1 calc R . P J 1
C90 C 0.7487(2) 0.3551(5) 0.72673(18) 0.150(2) Uani 0.645(5) 1 d D U P J 1
H90A H 0.7282 0.3909 0.7294 0.224 Uiso 0.645(5) 1 calc R . P J 1
H90B H 0.7357 0.3050 0.7171 0.224 Uiso 0.645(5) 1 calc R . P J 1
H90C H 0.7699 0.3442 0.7475 0.224 Uiso 0.645(5) 1 calc R . P J 1
C14 C 0.3706(3) 0.2973(12) 0.6674(3) 0.135(7) Uani 0.284(8) 1 d D U P D 2
H14A H 0.3646 0.2623 0.6490 0.203 Uiso 0.284(8) 1 calc R . P D 2
H14B H 0.3489 0.2926 0.6760 0.203 Uiso 0.284(8) 1 calc R . P D 2
H14C H 0.3723 0.3526 0.6610 0.203 Uiso 0.284(8) 1 calc R . P D 2
C16 C 0.4210(6) 0.3276(8) 0.7219(3) 0.124(7) Uani 0.284(8) 1 d D U P D 2
H16A H 0.4223 0.3830 0.7155 0.186 Uiso 0.284(8) 1 calc R . P D 2
H16B H 0.3995 0.3224 0.7307 0.186 Uiso 0.284(8) 1 calc R . P D 2
H16C H 0.4472 0.3122 0.7380 0.186 Uiso 0.284(8) 1 calc R . P D 2
C18 C 0.4091(5) 0.1864(4) 0.7027(4) 0.103(5) Uani 0.284(8) 1 d D U P D 2
H18A H 0.4029 0.1518 0.6841 0.154 Uiso 0.284(8) 1 calc R . P D 2
H18B H 0.4353 0.1708 0.7188 0.154 Uiso 0.284(8) 1 calc R . P D 2
H18C H 0.3876 0.1810 0.7115 0.154 Uiso 0.284(8) 1 calc R . P D 2
C22 C 0.4087(6) 0.3076(10) 0.5370(2) 0.109(5) Uani 0.277(7) 1 d D U P E 2
H22A H 0.4094 0.2498 0.5405 0.163 Uiso 0.277(7) 1 calc R . P E 2
H22B H 0.3855 0.3210 0.5178 0.163 Uiso 0.277(7) 1 calc R . P E 2
H22C H 0.4340 0.3244 0.5347 0.163 Uiso 0.277(7) 1 calc R . P E 2
C24 C 0.4033(5) 0.4407(3) 0.5602(4) 0.100(4) Uani 0.277(7) 1 d D U P E 2
H24A H 0.4006 0.4680 0.5785 0.150 Uiso 0.277(7) 1 calc R . P E 2
H24B H 0.4287 0.4576 0.5579 0.150 Uiso 0.277(7) 1 calc R . P E 2
H24C H 0.3801 0.4542 0.5409 0.150 Uiso 0.277(7) 1 calc R . P E 2
C26 C 0.3660(3) 0.3248(11) 0.5714(4) 0.091(4) Uani 0.277(7) 1 d D U P E 2
H26A H 0.3645 0.3536 0.5898 0.137 Uiso 0.277(7) 1 calc R . P E 2
H26B H 0.3418 0.3370 0.5527 0.137 Uiso 0.277(7) 1 calc R . P E 2
H26C H 0.3671 0.2673 0.5756 0.137 Uiso 0.277(7) 1 calc R . P E 2
C30 C 0.3876(6) -0.0239(14) 0.56670(13) 0.096(5) Uani 0.148(6) 1 d D U P F 2
H30A H 0.4063 -0.0410 0.5563 0.144 Uiso 0.148(6) 1 calc R . P F 2
H30B H 0.3645 -0.0607 0.5611 0.144 Uiso 0.148(6) 1 calc R . P F 2
H30C H 0.3777 0.0300 0.5596 0.144 Uiso 0.148(6) 1 calc R . P F 2
C32 C 0.3816(5) 0.0029(13) 0.6196(5) 0.085(5) Uani 0.148(6) 1 d D U P F 2
H32A H 0.3708 0.0560 0.6120 0.128 Uiso 0.148(6) 1 calc R . P F 2
H32B H 0.3590 -0.0349 0.6149 0.128 Uiso 0.148(6) 1 calc R . P F 2
H32C H 0.3967 0.0047 0.6426 0.128 Uiso 0.148(6) 1 calc R . P F 2
C34 C 0.4275(6) -0.1069(6) 0.6144(6) 0.088(5) Uani 0.148(6) 1 d D U P F 2
H34A H 0.4457 -0.1232 0.6035 0.132 Uiso 0.148(6) 1 calc R . P F 2
H34B H 0.4427 -0.1055 0.6374 0.132 Uiso 0.148(6) 1 calc R . P F 2
H34C H 0.4051 -0.1452 0.6097 0.132 Uiso 0.148(6) 1 calc R . P F 2
C37 C 0.5365(4) -0.0491(5) 0.7054(3) 0.103(3) Uani 0.348(7) 1 d D U P G 2
H37A H 0.5071 -0.0394 0.6957 0.155 Uiso 0.348(7) 1 calc GR . P G 2
H37B H 0.5428 -0.0763 0.7258 0.155 Uiso 0.348(7) 1 calc GR . P G 2
H37C H 0.5451 -0.0825 0.6912 0.155 Uiso 0.348(7) 1 calc GR . P G 2
C39 C 0.5532(4) 0.0740(7) 0.7383(2) 0.119(3) Uani 0.348(7) 1 d D U P G 2
H39A H 0.5670 0.0447 0.7581 0.179 Uiso 0.348(7) 1 calc R . P G 2
H39B H 0.5646 0.1278 0.7402 0.179 Uiso 0.348(7) 1 calc R . P G 2
H39C H 0.5240 0.0774 0.7344 0.179 Uiso 0.348(7) 1 calc R . P G 2
C41 C 0.60471(18) 0.0133(8) 0.7194(3) 0.105(3) Uani 0.348(7) 1 d D U P G 2
H41A H 0.6088 -0.0146 0.7018 0.157 Uiso 0.348(7) 1 calc R . P G 2
H41B H 0.6199 0.0636 0.7235 0.157 Uiso 0.348(7) 1 calc R . P G 2
H41C H 0.6145 -0.0202 0.7385 0.157 Uiso 0.348(7) 1 calc R . P G 2
C46 C 0.5908(2) -0.2275(3) 0.58138(15) 0.085(2) Uani 0.726(9) 1 d D U P H 2
H46A H 0.5690 -0.2226 0.5605 0.127 Uiso 0.726(9) 1 calc R . P H 2
H46B H 0.6157 -0.2026 0.5808 0.127 Uiso 0.726(9) 1 calc R . P H 2
H46C H 0.5960 -0.2839 0.5869 0.127 Uiso 0.726(9) 1 calc R . P H 2
C48 C 0.53829(17) -0.2229(3) 0.6066(2) 0.103(2) Uani 0.726(9) 1 d D U P H 2
H48A H 0.5170 -0.2178 0.5855 0.154 Uiso 0.726(9) 1 calc R . P H 2
H48B H 0.5429 -0.2795 0.6122 0.154 Uiso 0.726(9) 1 calc R . P H 2
H48C H 0.5297 -0.1955 0.6222 0.154 Uiso 0.726(9) 1 calc R . P H 2
C50 C 0.6118(2) -0.1928(4) 0.63921(12) 0.152(4) Uani 0.726(9) 1 d D U P H 2
H50A H 0.6369 -0.1686 0.6386 0.228 Uiso 0.726(9) 1 calc R . P H 2
H50B H 0.6036 -0.1652 0.6550 0.228 Uiso 0.726(9) 1 calc R . P H 2
H50C H 0.6167 -0.2492 0.6450 0.228 Uiso 0.726(9) 1 calc R . P H 2
C79 C 0.7152(4) 0.7077(4) 0.6008(4) 0.125(2) Uani 0.350(6) 1 d D U P I 2
H79A H 0.7274 0.7501 0.5923 0.187 Uiso 0.350(6) 1 calc R . P I 2
H79B H 0.6855 0.7120 0.5917 0.187 Uiso 0.350(6) 1 calc R . P I 2
H79C H 0.7245 0.7131 0.6240 0.187 Uiso 0.350(6) 1 calc R . P I 2
C81 C 0.7181(5) 0.6196(8) 0.55627(16) 0.132(2) Uani 0.350(6) 1 d D U P I 2
H81A H 0.7266 0.5674 0.5512 0.197 Uiso 0.350(6) 1 calc R . P I 2
H81B H 0.6886 0.6259 0.5451 0.197 Uiso 0.350(6) 1 calc R . P I 2
H81C H 0.7325 0.6616 0.5495 0.197 Uiso 0.350(6) 1 calc R . P I 2
C83 C 0.77457(17) 0.6135(8) 0.6104(3) 0.128(2) Uani 0.350(6) 1 d D U P I 2
H83A H 0.7826 0.5614 0.6048 0.192 Uiso 0.350(6) 1 calc R . P I 2
H83B H 0.7897 0.6555 0.6043 0.192 Uiso 0.350(6) 1 calc R . P I 2
H83C H 0.7807 0.6159 0.6333 0.192 Uiso 0.350(6) 1 calc R . P I 2
C87 C 0.8053(3) 0.4354(8) 0.7015(3) 0.147(2) Uani 0.355(5) 1 d D U P J 2
H87A H 0.8076 0.4189 0.6815 0.220 Uiso 0.355(5) 1 calc R . P J 2
H87B H 0.8019 0.4934 0.7016 0.220 Uiso 0.355(5) 1 calc R . P J 2
H87C H 0.8300 0.4200 0.7193 0.220 Uiso 0.355(5) 1 calc R . P J 2
C89 C 0.7731(4) 0.3038(4) 0.7047(3) 0.144(2) Uani 0.355(5) 1 d D U P J 2
H89A H 0.7756 0.2877 0.6846 0.216 Uiso 0.355(5) 1 calc R . P J 2
H89B H 0.7977 0.2879 0.7225 0.216 Uiso 0.355(5) 1 calc R . P J 2
H89C H 0.7493 0.2779 0.7067 0.216 Uiso 0.355(5) 1 calc R . P J 2
C91 C 0.7643(4) 0.4205(8) 0.73638(19) 0.145(2) Uani 0.355(5) 1 d D U P J 2
H91A H 0.7883 0.4026 0.7542 0.217 Uiso 0.355(5) 1 calc R . P J 2
H91B H 0.7623 0.4787 0.7369 0.217 Uiso 0.355(5) 1 calc R . P J 2
H91C H 0.7398 0.3966 0.7380 0.217 Uiso 0.355(5) 1 calc R . P J 2
S1 S 0.6243(5) 0.2544(13) 0.6630(5) 0.141(2) Uani 0.285(6) 1 d D U P K 1
O3 O 0.6692(4) 0.2700(10) 0.6815(4) 0.143(3) Uani 0.285(6) 1 d D U P K 1
O4 O 0.6047(5) 0.2132(12) 0.6805(4) 0.144(3) Uani 0.285(6) 1 d D U P K 1
O1 O 0.6595(4) 0.1899(9) 0.6730(4) 0.143(3) Uani 0.325(6) 1 d D U P L 2
O2 O 0.6118(4) 0.2750(9) 0.6868(3) 0.144(3) Uani 0.325(6) 1 d D U P L 2
O6 O 0.6032(6) 0.2691(11) 0.6388(4) 0.138(3) Uani 0.225(6) 1 d D U P M 3
O74 O 0.6353(8) 0.1794(11) 0.6839(4) 0.144(3) Uani 0.225(6) 1 d D U P M 3
S4 S 0.6345(5) 0.2373(16) 0.6629(5) 0.140(3) Uani 0.225(6) 1 d D U P M 3
S1A S 0.6208(5) 0.2364(11) 0.6628(4) 0.140(2) Uani 0.325(6) 1 d D U P L 2
C5A C 0.4912(2) 0.7089(4) 0.6797(2) 0.0938(17) Uani 0.640(8) 1 d D U P A 2
H5AA H 0.5128 0.7157 0.6711 0.141 Uiso 0.640(8) 1 calc R . P A 2
H5AB H 0.4734 0.7558 0.6745 0.141 Uiso 0.640(8) 1 calc R . P A 2
H5AC H 0.5035 0.7029 0.7028 0.141 Uiso 0.640(8) 1 calc R . P A 2
C4A C 0.4473(3) 0.6559(5) 0.62733(19) 0.0882(17) Uani 0.640(8) 1 d D U P A 2
H4AA H 0.4697 0.6683 0.6201 0.132 Uiso 0.640(8) 1 calc R . P A 2
H4AB H 0.4317 0.6105 0.6152 0.132 Uiso 0.640(8) 1 calc R . P A 2
H4AC H 0.4293 0.7023 0.6240 0.132 Uiso 0.640(8) 1 calc R . P A 2
C3A C 0.4317(4) 0.6147(7) 0.6757(3) 0.086(2) Uani 0.640(8) 1 d D U P A 2
H3AA H 0.4157 0.6630 0.6748 0.130 Uiso 0.640(8) 1 calc R . P A 2
H3AB H 0.4142 0.5739 0.6618 0.130 Uiso 0.640(8) 1 calc R . P A 2
H3AC H 0.4427 0.5947 0.6976 0.130 Uiso 0.640(8) 1 calc R . P A 2
C8A C 0.5885(8) 0.3080(10) 0.7573(6) 0.094(5) Uani 0.206(6) 1 d D U P B 2
H8AA H 0.5605 0.2910 0.7449 0.142 Uiso 0.206(6) 1 calc R . P B 2
H8AB H 0.6074 0.2805 0.7493 0.142 Uiso 0.206(6) 1 calc R . P B 2
H8AC H 0.5951 0.2946 0.7797 0.142 Uiso 0.206(6) 1 calc R . P B 2
C10A C 0.6312(7) 0.4428(17) 0.7699(4) 0.091(5) Uani 0.206(6) 1 d D U P B 2
H10J H 0.6521 0.4222 0.7623 0.136 Uiso 0.206(6) 1 calc R . P B 2
H10K H 0.6271 0.4997 0.7650 0.136 Uiso 0.206(6) 1 calc R . P B 2
H10L H 0.6402 0.4349 0.7929 0.136 Uiso 0.206(6) 1 calc R . P B 2
C9A C 0.5656(7) 0.4410(17) 0.7692(5) 0.102(5) Uani 0.206(6) 1 d D U P B 2
H9AA H 0.5380 0.4185 0.7609 0.153 Uiso 0.206(6) 1 calc R . P B 2
H9AB H 0.5774 0.4333 0.7923 0.153 Uiso 0.206(6) 1 calc R . P B 2
H9AC H 0.5643 0.4981 0.7644 0.153 Uiso 0.206(6) 1 calc R . P B 2
C63A C 0.7588(5) -0.0250(12) 0.6585(4) 0.101(3) Uani 0.330(10) 1 d D U P C 2
H63D H 0.7677 0.0146 0.6465 0.151 Uiso 0.330(10) 1 calc R . P C 2
H63E H 0.7818 -0.0401 0.6777 0.151 Uiso 0.330(10) 1 calc R . P C 2
H63F H 0.7484 -0.0723 0.6453 0.151 Uiso 0.330(10) 1 calc R . P C 2
C65A C 0.7474(5) 0.0811(9) 0.6927(4) 0.082(3) Uani 0.330(10) 1 d D U P C 2
H65D H 0.7604 0.1177 0.6825 0.124 Uiso 0.330(10) 1 calc R . P C 2
H65E H 0.7276 0.1104 0.6992 0.124 Uiso 0.330(10) 1 calc R . P C 2
H65F H 0.7682 0.0575 0.7115 0.124 Uiso 0.330(10) 1 calc R . P C 2
C64A C 0.7063(6) -0.0389(11) 0.6865(5) 0.085(3) Uani 0.330(10) 1 d D U P C 2
H64D H 0.7281 -0.0623 0.7047 0.128 Uiso 0.330(10) 1 calc R . P C 2
H64E H 0.6887 -0.0061 0.6941 0.128 Uiso 0.330(10) 1 calc R . P C 2
H64F H 0.6901 -0.0816 0.6729 0.128 Uiso 0.330(10) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9156(14) . ?
Cr1 F8 1.9219(14) . ?
Cr1 O7 1.9461(19) . ?
Cr1 O9 1.9627(19) . ?
Cr1 O36 1.9562(18) . ?
Cr1 O38 1.9655(18) . ?
Cr2 F1 1.9094(15) . ?
Cr2 F2 1.9090(14) . ?
Cr2 O8 1.957(2) . ?
Cr2 O10 1.958(2) . ?
Cr2 O11 1.954(2) . ?
Cr2 O13 1.961(2) . ?
Cr3 F2 1.9080(14) . ?
Cr3 F3 1.9115(15) . ?
Cr3 O12 1.960(2) . ?
Cr3 O14 1.957(2) . ?
Cr3 O15 1.951(2) . ?
Cr3 O17 1.955(2) . ?
Cr4 F3 1.9212(14) . ?
Cr4 F4 1.9208(15) . ?
Cr4 O16 1.951(2) . ?
Cr4 O18 1.956(2) . ?
Cr4 O19 1.947(2) . ?
Cr4 O21 1.951(2) . ?
Cr5 F4 1.9263(15) . ?
Cr5 F5 1.9163(14) . ?
Cr5 O20 1.9527(19) . ?
Cr5 O22 1.9540(19) . ?
Cr5 O23 1.962(2) . ?
Cr5 O25 1.9612(19) . ?
Cr6 F5 1.9100(15) . ?
Cr6 F6 1.9102(14) . ?
Cr6 O24 1.956(2) . ?
Cr6 O26 1.954(2) . ?
Cr6 O27 1.951(2) . ?
Cr6 O29 1.9660(19) . ?
Cr7 F6 1.9126(14) . ?
Cr7 F7 1.9038(14) . ?
Cr7 O28 1.9572(19) . ?
Cr7 O30 1.9562(19) . ?
Cr7 O31 1.957(2) . ?
Cr7 O33 1.9540(19) . ?
Cr8 F7 1.9150(14) . ?
Cr8 F8 1.9246(14) . ?
Cr8 O32 1.952(2) . ?
Cr8 O34 1.9584(19) . ?
Cr8 O35 1.9495(18) . ?
Cr8 O37 1.9580(18) . ?
O7 C1 1.248(3) . ?
O8 C1 1.254(3) . ?
O9 C6 1.256(3) . ?
O10 C6 1.252(3) . ?
O11 C11 1.242(4) . ?
O12 C11 1.235(4) . ?
O13 C19 1.245(4) . ?
O14 C19 1.252(4) . ?
O15 C27 1.234(4) . ?
O16 C27 1.227(4) . ?
O17 C35 1.254(4) . ?
O18 C35 1.246(4) . ?
O19 C43 1.250(4) . ?
O20 C43 1.246(4) . ?
O21 C51 1.249(3) . ?
O22 C51 1.249(3) . ?
O23 C56 1.247(4) . ?
O24 C56 1.247(4) . ?
O25 C61 1.247(3) . ?
O26 C61 1.256(3) . ?
O27 C66 1.252(4) . ?
O28 C66 1.254(3) . ?
O29 C71 1.254(3) . ?
O30 C71 1.258(3) . ?
O31 C76 1.256(4) . ?
O32 C76 1.251(4) . ?
O33 C84 1.250(4) . ?
O34 C84 1.258(3) . ?
O35 C92 1.260(3) . ?
O36 C92 1.252(3) . ?
O37 C97 1.255(3) . ?
O38 C97 1.259(3) . ?
C1 C2 1.523(4) . ?
C2 C3 1.566(13) . ?
C2 C4 1.436(12) . ?
C2 C5 1.612(12) . ?
C2 C5A 1.539(7) . ?
C2 C4A 1.614(8) . ?
C2 C3A 1.471(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.534(4) . ?
C7 C8 1.503(7) . ?
C7 C9 1.524(8) . ?
C7 C10 1.509(7) . ?
C7 C8A 1.534(16) . ?
C7 C10A 1.477(15) . ?
C7 C9A 1.514(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.516(3) . ?
C12 C13 1.514(3) . ?
C12 C15 1.517(3) . ?
C12 C17 1.518(3) . ?
C12 C14 1.516(3) . ?
C12 C16 1.514(3) . ?
C12 C18 1.516(3) . ?
C19 C20 1.518(3) . ?
C20 C21 1.518(3) . ?
C20 C23 1.517(3) . ?
C20 C25 1.516(3) . ?
C20 C22 1.517(3) . ?
C20 C24 1.517(3) . ?
C20 C26 1.518(3) . ?
C27 C28 1.521(3) . ?
C28 C29 1.520(3) . ?
C28 C31 1.520(3) . ?
C28 C33 1.520(3) . ?
C28 C30 1.520(3) . ?
C28 C32 1.520(3) . ?
C28 C34 1.520(3) . ?
C35 C36 1.514(3) . ?
C36 C38 1.512(3) . ?
C36 C40 1.518(3) . ?
C36 C42 1.512(3) . ?
C36 C37 1.517(3) . ?
C36 C39 1.512(3) . ?
C36 C41 1.514(3) . ?
C43 C44 1.521(2) . ?
C44 C45 1.519(3) . ?
C44 C47 1.520(3) . ?
C44 C49 1.522(3) . ?
C44 C46 1.522(3) . ?
C44 C48 1.519(3) . ?
C44 C50 1.517(3) . ?
C51 C52 1.519(4) . ?
C52 C53 1.537(6) . ?
C52 C54 1.522(6) . ?
C52 C55 1.534(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.527(4) . ?
C57 C58 1.496(7) . ?
C57 C59 1.536(7) . ?
C57 C60 1.461(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.527(4) . ?
C62 C63 1.551(7) . ?
C62 C64 1.566(8) . ?
C62 C65 1.479(8) . ?
C62 C63A 1.543(13) . ?
C62 C65A 1.600(13) . ?
C62 C64A 1.464(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.526(4) . ?
C67 C68 1.522(6) . ?
C67 C69 1.526(6) . ?
C67 C70 1.517(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.528(4) . ?
C72 C73 1.531(6) . ?
C72 C74 1.516(6) . ?
C72 C75 1.502(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.527(3) . ?
C77 C78 1.528(3) . ?
C77 C80 1.529(3) . ?
C77 C82 1.526(3) . ?
C77 C79 1.527(3) . ?
C77 C81 1.527(3) . ?
C77 C83 1.528(3) . ?
C84 C85 1.520(3) . ?
C85 C86 1.523(3) . ?
C85 C88 1.519(3) . ?
C85 C90 1.523(3) . ?
C85 C87 1.521(3) . ?
C85 C89 1.521(3) . ?
C85 C91 1.520(3) . ?
C92 C93 1.526(4) . ?
C93 C94 1.524(5) . ?
C93 C95 1.519(5) . ?
C93 C96 1.520(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.527(4) . ?
C98 C99 1.534(4) . ?
C98 C100 1.523(5) . ?
C98 C101 1.529(6) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.504(17) . ?
S1 O4 1.394(18) . ?
O1 S1A 1.476(16) . ?
O2 S1A 1.384(16) . ?
O6 S4 1.331(16) . ?
O74 S4 1.340(17) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.43(6) . . ?
F1 Cr1 O7 92.90(7) . . ?
F1 Cr1 O9 90.30(7) . . ?
F1 Cr1 O36 177.48(8) . . ?
F1 Cr1 O38 85.18(7) . . ?
F8 Cr1 O7 175.92(8) . . ?
F8 Cr1 O9 89.95(7) . . ?
F8 Cr1 O36 90.41(7) . . ?
F8 Cr1 O38 90.01(7) . . ?
O7 Cr1 O9 92.38(9) . . ?
O7 Cr1 O36 86.36(8) . . ?
O7 Cr1 O38 87.93(8) . . ?
O9 Cr1 O38 175.48(8) . . ?
O36 Cr1 O9 87.33(8) . . ?
O36 Cr1 O38 97.19(8) . . ?
F1 Cr2 O8 92.15(8) . . ?
F1 Cr2 O10 90.79(7) . . ?
F1 Cr2 O11 178.61(8) . . ?
F1 Cr2 O13 90.58(8) . . ?
F2 Cr2 F1 88.79(6) . . ?
F2 Cr2 O8 178.52(9) . . ?
F2 Cr2 O10 89.31(8) . . ?
F2 Cr2 O11 92.15(8) . . ?
F2 Cr2 O13 91.79(8) . . ?
O8 Cr2 O10 91.82(10) . . ?
O8 Cr2 O13 87.05(10) . . ?
O10 Cr2 O13 178.26(10) . . ?
O11 Cr2 O8 86.93(9) . . ?
O11 Cr2 O10 88.20(10) . . ?
O11 Cr2 O13 90.41(10) . . ?
F2 Cr3 F3 90.11(6) . . ?
F2 Cr3 O12 91.07(8) . . ?
F2 Cr3 O14 92.14(8) . . ?
F2 Cr3 O15 176.79(9) . . ?
F2 Cr3 O17 90.02(8) . . ?
F3 Cr3 O12 178.46(8) . . ?
F3 Cr3 O14 90.67(8) . . ?
F3 Cr3 O15 93.08(9) . . ?
F3 Cr3 O17 90.74(8) . . ?
O14 Cr3 O12 90.28(11) . . ?
O15 Cr3 O12 85.75(10) . . ?
O15 Cr3 O14 87.55(11) . . ?
O15 Cr3 O17 90.22(11) . . ?
O17 Cr3 O12 88.27(11) . . ?
O17 Cr3 O14 177.42(10) . . ?
F3 Cr4 O16 92.36(8) . . ?
F3 Cr4 O18 90.27(8) . . ?
F3 Cr4 O19 176.47(9) . . ?
F3 Cr4 O21 87.49(8) . . ?
F4 Cr4 F3 91.82(6) . . ?
F4 Cr4 O16 175.63(8) . . ?
F4 Cr4 O18 90.01(9) . . ?
F4 Cr4 O19 90.69(9) . . ?
F4 Cr4 O21 90.12(8) . . ?
O16 Cr4 O18 91.28(11) . . ?
O19 Cr4 O16 85.19(10) . . ?
O19 Cr4 O18 87.25(10) . . ?
O19 Cr4 O21 94.99(10) . . ?
O21 Cr4 O16 88.75(10) . . ?
O21 Cr4 O18 177.76(10) . . ?
F4 Cr5 O20 92.23(8) . . ?
F4 Cr5 O22 90.00(7) . . ?
F4 Cr5 O23 177.92(8) . . ?
F4 Cr5 O25 90.41(8) . . ?
F5 Cr5 F4 89.63(6) . . ?
F5 Cr5 O20 177.35(8) . . ?
F5 Cr5 O22 87.46(7) . . ?
F5 Cr5 O23 92.00(8) . . ?
F5 Cr5 O25 91.06(7) . . ?
O20 Cr5 O22 94.43(9) . . ?
O20 Cr5 O23 86.18(9) . . ?
O20 Cr5 O25 87.03(9) . . ?
O22 Cr5 O23 88.79(9) . . ?
O22 Cr5 O25 178.47(9) . . ?
O25 Cr5 O23 90.85(9) . . ?
F5 Cr6 F6 89.33(6) . . ?
F5 Cr6 O24 93.36(8) . . ?
F5 Cr6 O26 91.35(8) . . ?
F5 Cr6 O27 179.29(9) . . ?
F5 Cr6 O29 89.41(7) . . ?
F6 Cr6 O24 177.31(8) . . ?
F6 Cr6 O26 90.30(8) . . ?
F6 Cr6 O27 90.14(8) . . ?
F6 Cr6 O29 92.38(7) . . ?
O24 Cr6 O29 87.79(9) . . ?
O26 Cr6 O24 89.50(9) . . ?
O26 Cr6 O29 177.22(9) . . ?
O27 Cr6 O24 87.17(9) . . ?
O27 Cr6 O26 88.19(9) . . ?
O27 Cr6 O29 91.08(9) . . ?
F6 Cr7 O28 92.44(7) . . ?
F6 Cr7 O30 90.96(7) . . ?
F6 Cr7 O31 178.27(8) . . ?
F6 Cr7 O33 89.35(8) . . ?
F7 Cr7 F6 88.96(6) . . ?
F7 Cr7 O28 177.95(8) . . ?
F7 Cr7 O30 90.44(7) . . ?
F7 Cr7 O31 91.93(7) . . ?
F7 Cr7 O33 90.99(7) . . ?
O30 Cr7 O28 91.03(9) . . ?
O30 Cr7 O31 87.56(9) . . ?
O31 Cr7 O28 86.70(8) . . ?
O33 Cr7 O28 87.53(9) . . ?
O33 Cr7 O30 178.54(9) . . ?
O33 Cr7 O31 92.11(9) . . ?
F7 Cr8 F8 89.20(6) . . ?
F7 Cr8 O32 93.70(7) . . ?
F7 Cr8 O34 90.21(7) . . ?
F7 Cr8 O35 177.79(8) . . ?
F7 Cr8 O37 85.34(7) . . ?
F8 Cr8 O32 176.31(8) . . ?
F8 Cr8 O34 90.56(8) . . ?
F8 Cr8 O35 90.73(7) . . ?
F8 Cr8 O37 90.43(7) . . ?
O32 Cr8 O34 91.73(10) . . ?
O32 Cr8 O37 87.52(9) . . ?
O35 Cr8 O32 86.47(8) . . ?
O35 Cr8 O34 87.58(9) . . ?
O35 Cr8 O37 96.87(8) . . ?
O37 Cr8 O34 175.43(8) . . ?
Cr2 F1 Cr1 124.68(8) . . ?
Cr3 F2 Cr2 124.52(8) . . ?
Cr3 F3 Cr4 124.13(7) . . ?
Cr4 F4 Cr5 124.32(7) . . ?
Cr6 F5 Cr5 123.96(7) . . ?
Cr6 F6 Cr7 123.55(8) . . ?
Cr7 F7 Cr8 123.69(7) . . ?
Cr1 F8 Cr8 124.68(7) . . ?
C1 O7 Cr1 135.04(18) . . ?
C1 O8 Cr2 133.49(19) . . ?
C6 O9 Cr1 132.73(18) . . ?
C6 O10 Cr2 135.06(19) . . ?
C11 O11 Cr2 134.9(2) . . ?
C11 O12 Cr3 134.65(19) . . ?
C19 O13 Cr2 133.68(19) . . ?
C19 O14 Cr3 135.44(19) . . ?
C27 O15 Cr3 134.2(2) . . ?
C27 O16 Cr4 136.16(19) . . ?
C35 O17 Cr3 135.20(19) . . ?
C35 O18 Cr4 134.3(2) . . ?
C43 O19 Cr4 134.59(19) . . ?
C43 O20 Cr5 133.32(19) . . ?
C51 O21 Cr4 133.83(18) . . ?
C51 O22 Cr5 132.72(19) . . ?
C56 O23 Cr5 131.52(19) . . ?
C56 O24 Cr6 135.2(2) . . ?
C61 O25 Cr5 136.32(18) . . ?
C61 O26 Cr6 131.24(18) . . ?
C66 O27 Cr6 129.99(18) . . ?
C66 O28 Cr7 133.70(19) . . ?
C71 O29 Cr6 135.29(18) . . ?
C71 O30 Cr7 128.78(18) . . ?
C76 O31 Cr7 130.90(19) . . ?
C76 O32 Cr8 134.17(18) . . ?
C84 O33 Cr7 135.14(18) . . ?
C84 O34 Cr8 129.83(19) . . ?
C92 O35 Cr8 133.22(17) . . ?
C92 O36 Cr1 134.08(17) . . ?
C97 O37 Cr8 130.69(17) . . ?
C97 O38 Cr1 130.77(16) . . ?
O7 C1 O8 125.6(3) . . ?
O7 C1 C2 117.5(3) . . ?
O8 C1 C2 116.8(3) . . ?
C1 C2 C3 105.7(10) . . ?
C1 C2 C5 102.6(5) . . ?
C1 C2 C5A 111.2(4) . . ?
C1 C2 C4A 101.3(4) . . ?
C3 C2 C5 105.4(10) . . ?
C4 C2 C1 115.5(7) . . ?
C4 C2 C3 112.7(13) . . ?
C4 C2 C5 113.8(8) . . ?
C5A C2 C4A 101.9(5) . . ?
C3A C2 C1 115.1(6) . . ?
C3A C2 C5A 116.2(6) . . ?
C3A C2 C4A 109.1(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 116.6(3) . . ?
O10 C6 O9 125.9(3) . . ?
O10 C6 C7 117.5(3) . . ?
C6 C7 C8A 107.7(9) . . ?
C8 C7 C6 112.3(4) . . ?
C8 C7 C9 109.0(5) . . ?
C8 C7 C10 113.5(5) . . ?
C9 C7 C6 107.5(4) . . ?
C10 C7 C6 107.6(4) . . ?
C10 C7 C9 106.6(5) . . ?
C10A C7 C6 114.1(8) . . ?
C10A C7 C8A 122.1(15) . . ?
C10A C7 C9A 99.4(16) . . ?
C9A C7 C6 102.7(9) . . ?
C9A C7 C8A 108.6(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 117.3(3) . . ?
O12 C11 O11 125.3(3) . . ?
O12 C11 C12 117.4(3) . . ?
C11 C12 C15 111.3(3) . . ?
C11 C12 C17 105.4(3) . . ?
C13 C12 C11 111.2(3) . . ?
C13 C12 C15 110.0(2) . . ?
C13 C12 C17 109.7(2) . . ?
C15 C12 C17 109.1(2) . . ?
C14 C12 C11 101.7(6) . . ?
C16 C12 C11 116.0(6) . . ?
C16 C12 C14 109.9(3) . . ?
C16 C12 C18 109.9(3) . . ?
C18 C12 C11 109.4(6) . . ?
C18 C12 C14 109.7(3) . . ?
O13 C19 O14 124.8(2) . . ?
O13 C19 C20 118.1(3) . . ?
O14 C19 C20 117.0(3) . . ?
C21 C20 C19 111.2(4) . . ?
C23 C20 C19 107.8(3) . . ?
C23 C20 C21 109.3(4) . . ?
C25 C20 C19 108.3(4) . . ?
C25 C20 C21 110.6(6) . . ?
C25 C20 C23 109.6(4) . . ?
C22 C20 C19 110.4(7) . . ?
C22 C20 C24 109.6(4) . . ?
C22 C20 C26 112.4(10) . . ?
C24 C20 C19 110.9(6) . . ?
C24 C20 C26 109.4(4) . . ?
C26 C20 C19 104.0(6) . . ?
O15 C27 C28 117.2(3) . . ?
O16 C27 O15 125.4(2) . . ?
O16 C27 C28 117.4(3) . . ?
C29 C28 C27 110.9(3) . . ?
C31 C28 C27 109.6(3) . . ?
C31 C28 C29 110.3(2) . . ?
C31 C28 C33 110.5(2) . . ?
C33 C28 C27 105.0(3) . . ?
C33 C28 C29 110.4(2) . . ?
C30 C28 C27 105.9(9) . . ?
C32 C28 C27 111.7(8) . . ?
C32 C28 C30 110.4(3) . . ?
C32 C28 C34 110.3(3) . . ?
C34 C28 C27 108.1(8) . . ?
C34 C28 C30 110.3(3) . . ?
O17 C35 C36 116.4(3) . . ?
O18 C35 O17 125.1(2) . . ?
O18 C35 C36 118.5(3) . . ?
C35 C36 C40 108.3(4) . . ?
C35 C36 C37 99.5(5) . . ?
C35 C36 C41 111.4(5) . . ?
C38 C36 C35 109.4(4) . . ?
C38 C36 C40 108.1(2) . . ?
C42 C36 C35 112.7(4) . . ?
C42 C36 C38 109.8(2) . . ?
C42 C36 C40 108.3(2) . . ?
C39 C36 C35 118.8(6) . . ?
C39 C36 C37 108.8(3) . . ?
C39 C36 C41 109.2(3) . . ?
C41 C36 C37 108.3(3) . . ?
O19 C43 C44 117.1(3) . . ?
O20 C43 O19 125.3(2) . . ?
O20 C43 C44 117.6(3) . . ?
C43 C44 C49 100.0(5) . . ?
C43 C44 C46 109.8(3) . . ?
C45 C44 C43 115.8(5) . . ?
C45 C44 C47 110.0(3) . . ?
C45 C44 C49 109.6(3) . . ?
C47 C44 C43 111.6(5) . . ?
C47 C44 C49 109.3(3) . . ?
C48 C44 C43 110.7(3) . . ?
C48 C44 C46 109.5(2) . . ?
C50 C44 C43 106.3(3) . . ?
C50 C44 C46 109.8(2) . . ?
C50 C44 C48 110.6(2) . . ?
O21 C51 C52 117.2(3) . . ?
O22 C51 O21 125.5(3) . . ?
O22 C51 C52 117.2(3) . . ?
C51 C52 C53 110.5(3) . . ?
C51 C52 C54 104.1(3) . . ?
C51 C52 C55 110.5(4) . . ?
C54 C52 C53 110.8(4) . . ?
C54 C52 C55 111.2(4) . . ?
C55 C52 C53 109.7(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 C57 117.2(3) . . ?
O24 C56 O23 125.8(3) . . ?
O24 C56 C57 117.0(3) . . ?
C56 C57 C59 107.4(3) . . ?
C58 C57 C56 107.4(4) . . ?
C58 C57 C59 104.5(5) . . ?
C60 C57 C56 112.7(4) . . ?
C60 C57 C58 114.9(5) . . ?
C60 C57 C59 109.4(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.5(2) . . ?
O25 C61 C62 116.9(3) . . ?
O26 C61 C62 117.5(3) . . ?
C61 C62 C63 105.8(3) . . ?
C61 C62 C64 105.8(4) . . ?
C61 C62 C63A 105.4(6) . . ?
C61 C62 C65A 105.4(7) . . ?
C63 C62 C64 106.1(5) . . ?
C65 C62 C61 113.4(4) . . ?
C65 C62 C63 112.3(5) . . ?
C65 C62 C64 113.0(7) . . ?
C63A C62 C65A 103.1(9) . . ?
C64A C62 C61 119.0(8) . . ?
C64A C62 C63A 118.3(9) . . ?
C64A C62 C65A 103.7(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.8(3) . . ?
O27 C66 C67 116.0(3) . . ?
O28 C66 C67 118.2(3) . . ?
C68 C67 C66 107.4(3) . . ?
C68 C67 C69 110.7(4) . . ?
C69 C67 C66 110.7(3) . . ?
C70 C67 C66 108.1(3) . . ?
C70 C67 C68 109.2(4) . . ?
C70 C67 C69 110.6(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.4(2) . . ?
O29 C71 C72 117.7(3) . . ?
O30 C71 C72 116.8(3) . . ?
C71 C72 C73 105.3(3) . . ?
C74 C72 C71 111.6(3) . . ?
C74 C72 C73 109.9(4) . . ?
C75 C72 C71 109.8(3) . . ?
C75 C72 C73 108.2(4) . . ?
C75 C72 C74 111.7(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 116.7(3) . . ?
O32 C76 O31 125.8(2) . . ?
O32 C76 C77 117.4(3) . . ?
C76 C77 C78 110.5(4) . . ?
C76 C77 C80 104.5(4) . . ?
C76 C77 C81 111.6(5) . . ?
C76 C77 C83 101.2(5) . . ?
C78 C77 C80 109.8(2) . . ?
C82 C77 C76 111.5(4) . . ?
C82 C77 C78 110.4(2) . . ?
C82 C77 C80 110.0(2) . . ?
C79 C77 C76 113.2(5) . . ?
C79 C77 C81 110.3(3) . . ?
C79 C77 C83 110.1(3) . . ?
C81 C77 C83 110.0(3) . . ?
O33 C84 O34 126.1(2) . . ?
O33 C84 C85 117.4(3) . . ?
O34 C84 C85 116.4(3) . . ?
C84 C85 C86 106.8(4) . . ?
C84 C85 C90 107.6(4) . . ?
C84 C85 C87 102.6(6) . . ?
C84 C85 C89 106.6(5) . . ?
C88 C85 C84 113.8(4) . . ?
C88 C85 C86 109.6(3) . . ?
C88 C85 C90 109.9(3) . . ?
C90 C85 C86 108.9(3) . . ?
C87 C85 C89 109.5(3) . . ?
C91 C85 C84 118.3(5) . . ?
C91 C85 C87 109.7(3) . . ?
C91 C85 C89 109.8(3) . . ?
O35 C92 C93 116.8(2) . . ?
O36 C92 O35 125.4(2) . . ?
O36 C92 C93 117.8(2) . . ?
C94 C93 C92 104.8(2) . . ?
C95 C93 C92 111.2(3) . . ?
C95 C93 C94 110.9(3) . . ?
C95 C93 C96 109.6(3) . . ?
C96 C93 C92 110.9(2) . . ?
C96 C93 C94 109.3(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 124.4(2) . . ?
O37 C97 C98 117.6(3) . . ?
O38 C97 C98 117.9(3) . . ?
C97 C98 C99 103.9(2) . . ?
C97 C98 C101 111.7(3) . . ?
C100 C98 C97 111.5(3) . . ?
C100 C98 C99 110.1(3) . . ?
C100 C98 C101 110.4(3) . . ?
C101 C98 C99 109.0(3) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 113.7(14) . . ?
O6 S4 O74 130.9(18) . . ?
O2 S1A O1 116.2(13) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT601_lrepw106_1_240_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        191 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT910_lrepw106_1_240_00   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          59 Note  
RESPONSE: Reduction of the beam stop mask did not yield siginificant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw106_5_240_00
_database_code_depnum_ccdc_archive 'CCDC 1920767'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.44(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.08 S0.54'
_chemical_formula_weight         2220.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8328(12)
_cell_length_b                   16.6255(3)
_cell_length_c                   44.8334(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.373(4)
_cell_angle_gamma                90
_cell_volume                     24178.0(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21244
_cell_measurement_temperature    249.9(5)
_cell_measurement_theta_max      26.3080
_cell_measurement_theta_min      3.4290
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9290
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            73304
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.389
_diffrn_ambient_temperature      249.9(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   1.00   12.21    --   17.70  36.00  87.00   25
  2  ω    -29.00 106.00   1.00   12.21    --   17.70  29.00   0.00  135
  3  ω    -68.00 -24.00   1.00   12.21    --   17.70  14.00-120.00   44
  4  ω    -12.00  49.00   1.00   12.21    --   17.70  14.00-120.00   61
  5  ω     64.00 107.00   1.00   12.21    --   17.70  14.00-120.00   43
  6  ω    -70.00 -44.00   1.00   12.21    --   17.70  29.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18268
_reflns_number_total             24466
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24466
_refine_ls_number_restraints     1001
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+22.1552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 O74-O6
 2.4 with sigma of 0.02
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C32 \\sim C31 \\sim C30 \\sim C29 \\sim C34 \\sim C33: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
4. Rigid body (RIGU) restrains
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57466(2) 0.51747(2) 0.66344(2) 0.03437(10) Uani 1 1 d . . . . .
Cr2 Cr 0.49812(2) 0.38651(3) 0.65891(2) 0.04200(11) Uani 1 1 d . . . . .
Cr3 Cr 0.48159(2) 0.19054(3) 0.63826(2) 0.04358(12) Uani 1 1 d . . . . .
Cr4 Cr 0.53000(2) 0.05219(2) 0.60893(2) 0.04192(11) Uani 1 1 d . . . . .
Cr5 Cr 0.61261(2) 0.04843(2) 0.58560(2) 0.03823(11) Uani 1 1 d . . . . .
Cr6 Cr 0.68794(2) 0.18132(2) 0.59033(2) 0.04006(11) Uani 1 1 d . . . . .
Cr7 Cr 0.69768(2) 0.38109(2) 0.60349(2) 0.03745(10) Uani 1 1 d . . . . .
Cr8 Cr 0.65889(2) 0.51389(2) 0.64188(2) 0.03548(10) Uani 1 1 d . . . . .
F1 F 0.53990(4) 0.42741(8) 0.64492(3) 0.0384(3) Uani 1 1 d . . . . .
F2 F 0.51686(4) 0.28015(8) 0.65578(3) 0.0397(3) Uani 1 1 d . . . . .
F3 F 0.51448(4) 0.16062(8) 0.61396(3) 0.0385(3) Uani 1 1 d . . . . .
F4 F 0.58451(4) 0.08471(8) 0.61303(3) 0.0394(3) Uani 1 1 d . . . . .
F5 F 0.63225(4) 0.15533(8) 0.58426(3) 0.0380(3) Uani 1 1 d . . . . .
F6 F 0.68426(4) 0.27545(8) 0.61357(3) 0.0398(3) Uani 1 1 d . . . . .
F7 F 0.65372(4) 0.42277(8) 0.61455(3) 0.0370(3) Uani 1 1 d . . . . .
F8 F 0.62085(4) 0.46431(8) 0.65836(3) 0.0366(3) Uani 1 1 d . . . . .
O7 O 0.52956(6) 0.57874(11) 0.66803(5) 0.0501(5) Uani 1 1 d . . . . .
O8 O 0.47751(7) 0.49460(12) 0.66157(7) 0.0672(7) Uani 1 1 d . . . . .
O9 O 0.58909(6) 0.46969(12) 0.70614(4) 0.0477(5) Uani 1 1 d . . . . .
O10 O 0.53599(7) 0.39068(12) 0.70355(5) 0.0529(5) Uani 1 1 d . . . . .
O11 O 0.45567(7) 0.34718(13) 0.67418(6) 0.0652(6) Uani 1 1 d . . . . .
O12 O 0.44760(8) 0.21774(14) 0.66325(7) 0.0735(7) Uani 1 1 d . . . . .
O13 O 0.45877(6) 0.38304(12) 0.61448(6) 0.0629(6) Uani 1 1 d . . . . .
O14 O 0.44564(6) 0.25460(13) 0.60239(5) 0.0613(6) Uani 1 1 d . . . . .
O15 O 0.44345(7) 0.10115(14) 0.62174(7) 0.0778(8) Uani 1 1 d . . . . .
O16 O 0.47539(8) 0.01136(13) 0.60340(7) 0.0683(7) Uani 1 1 d . . . . .
O17 O 0.51543(8) 0.12403(13) 0.67407(5) 0.0637(6) Uani 1 1 d . . . . .
O18 O 0.54869(8) 0.03554(14) 0.65522(5) 0.0633(6) Uani 1 1 d . . . . .
O19 O 0.54404(8) -0.05999(11) 0.60550(6) 0.0672(7) Uani 1 1 d . . . . .
O20 O 0.59509(7) -0.06252(11) 0.58726(5) 0.0551(5) Uani 1 1 d . . . . .
O21 O 0.51033(6) 0.07266(13) 0.56296(5) 0.0542(5) Uani 1 1 d . . . . .
O22 O 0.56454(6) 0.07621(12) 0.54790(4) 0.0484(5) Uani 1 1 d . . . . .
O23 O 0.63943(7) 0.00851(12) 0.55683(5) 0.0562(5) Uani 1 1 d . . . . .
O24 O 0.69475(7) 0.08637(12) 0.56703(6) 0.0586(6) Uani 1 1 d . . . . .
O25 O 0.66172(6) 0.02251(11) 0.62318(5) 0.0515(5) Uani 1 1 d . . . . .
O26 O 0.70843(6) 0.11988(12) 0.63020(5) 0.0548(5) Uani 1 1 d . . . . .
O27 O 0.74518(6) 0.20763(12) 0.59694(6) 0.0566(5) Uani 1 1 d . . . . .
O28 O 0.74416(6) 0.34159(12) 0.59305(5) 0.0510(5) Uani 1 1 d . . . . .
O29 O 0.66833(6) 0.23899(11) 0.54922(5) 0.0488(5) Uani 1 1 d . . . . .
O30 O 0.66062(6) 0.36852(12) 0.55895(5) 0.0499(5) Uani 1 1 d . . . . .
O31 O 0.71122(7) 0.48815(12) 0.59197(5) 0.0558(5) Uani 1 1 d . . . . .
O32 O 0.69592(6) 0.57083(12) 0.62527(5) 0.0542(5) Uani 1 1 d . . . . .
O33 O 0.73604(6) 0.39285(12) 0.64768(5) 0.0504(5) Uani 1 1 d . . . . .
O34 O 0.70522(6) 0.46243(13) 0.67545(5) 0.0545(5) Uani 1 1 d . . . . .
O35 O 0.66591(6) 0.60450(11) 0.67105(5) 0.0484(5) Uani 1 1 d . . . . .
O36 O 0.61008(6) 0.60821(11) 0.68433(5) 0.0444(4) Uani 1 1 d . . . . .
O37 O 0.61299(6) 0.55896(10) 0.60604(4) 0.0422(4) Uani 1 1 d . . . . .
O38 O 0.55743(5) 0.55802(10) 0.61936(4) 0.0412(4) Uani 1 1 d . . . . .
C1 C 0.49328(9) 0.56326(17) 0.66516(7) 0.0470(7) Uani 1 1 d . . . . .
C2 C 0.46550(11) 0.6341(2) 0.66523(11) 0.0745(10) Uani 1 1 d D U . . .
C3 C 0.4254(6) 0.5977(13) 0.6673(6) 0.084(3) Uani 0.382(8) 1 d D U P A 1
H3A H 0.4324 0.5621 0.6857 0.126 Uiso 0.382(8) 1 calc R . P A 1
H3B H 0.4078 0.6407 0.6696 0.126 Uiso 0.382(8) 1 calc R . P A 1
H3C H 0.4109 0.5676 0.6479 0.126 Uiso 0.382(8) 1 calc R . P A 1
C4 C 0.4557(5) 0.6876(7) 0.6379(3) 0.0914(19) Uani 0.382(8) 1 d D U P A 1
H4A H 0.4380 0.7306 0.6400 0.137 Uiso 0.382(8) 1 calc R . P A 1
H4B H 0.4809 0.7103 0.6371 0.137 Uiso 0.382(8) 1 calc R . P A 1
H4C H 0.4416 0.6577 0.6184 0.137 Uiso 0.382(8) 1 calc R . P A 1
C5 C 0.4895(4) 0.6749(8) 0.6996(3) 0.096(2) Uani 0.382(8) 1 d D U P A 1
H5A H 0.4947 0.6347 0.7163 0.144 Uiso 0.382(8) 1 calc R . P A 1
H5B H 0.5155 0.6968 0.7000 0.144 Uiso 0.382(8) 1 calc R . P A 1
H5C H 0.4728 0.7178 0.7031 0.144 Uiso 0.382(8) 1 calc R . P A 1
C6 C 0.57085(9) 0.42159(17) 0.71791(7) 0.0461(7) Uani 1 1 d . . . . .
C7 C 0.59257(14) 0.3997(3) 0.75329(8) 0.0805(11) Uani 1 1 d D U . . .
C8 C 0.5665(2) 0.3474(5) 0.76584(14) 0.110(2) Uani 0.790(6) 1 d D U P B 1
H8A H 0.5597 0.2980 0.7535 0.165 Uiso 0.790(6) 1 calc R . P B 1
H8B H 0.5817 0.3348 0.7882 0.165 Uiso 0.790(6) 1 calc R . P B 1
H8C H 0.5414 0.3757 0.7639 0.165 Uiso 0.790(6) 1 calc R . P B 1
C9 C 0.6031(3) 0.4767(4) 0.77261(14) 0.124(3) Uani 0.790(6) 1 d D U P B 1
H9A H 0.6199 0.5106 0.7646 0.186 Uiso 0.790(6) 1 calc R . P B 1
H9B H 0.5779 0.5049 0.7706 0.186 Uiso 0.790(6) 1 calc R . P B 1
H9C H 0.6183 0.4640 0.7949 0.186 Uiso 0.790(6) 1 calc R . P B 1
C10 C 0.6336(2) 0.3614(6) 0.75637(17) 0.128(3) Uani 0.790(6) 1 d D U P B 1
H10A H 0.6286 0.3115 0.7444 0.192 Uiso 0.790(6) 1 calc R . P B 1
H10B H 0.6489 0.3980 0.7480 0.192 Uiso 0.790(6) 1 calc R . P B 1
H10C H 0.6495 0.3505 0.7788 0.192 Uiso 0.790(6) 1 calc R . P B 1
C11 C 0.44026(9) 0.28007(19) 0.67522(7) 0.0504(7) Uani 1 1 d D . . . .
C12 C 0.41099(10) 0.2744(2) 0.69326(9) 0.0807(11) Uani 1 1 d D U . . .
C19 C 0.43921(8) 0.32813(19) 0.59663(7) 0.0491(7) Uani 1 1 d D . . . .
C20 C 0.40416(9) 0.3513(2) 0.56588(7) 0.0791(11) Uani 1 1 d D U . . .
C27 C 0.44581(10) 0.03529(18) 0.60951(8) 0.0522(8) Uani 1 1 d D . . . .
C28 C 0.40949(10) -0.02175(18) 0.60302(9) 0.0846(12) Uani 1 1 d D U . . .
C35 C 0.54000(10) 0.06683(19) 0.67727(7) 0.0517(8) Uani 1 1 d D . . . .
C36 C 0.55908(12) 0.0310(3) 0.71051(7) 0.1036(13) Uani 1 1 d D U . . .
C43 C 0.57164(10) -0.09511(14) 0.59901(7) 0.0499(7) Uani 1 1 d D . . . .
C44 C 0.57710(10) -0.18482(14) 0.60622(7) 0.0697(10) Uani 1 1 d D U . . .
C51 C 0.52793(9) 0.09127(16) 0.54403(6) 0.0439(7) Uani 1 1 d . . . . .
C52 C 0.50298(12) 0.1395(2) 0.51457(8) 0.0749(11) Uani 1 1 d . . . . .
C53 C 0.51708(17) 0.1212(3) 0.48670(9) 0.1158(19) Uani 1 1 d . . . . .
H53A H 0.5068 0.0688 0.4778 0.174 Uiso 1 1 calc GR . . . .
H53B H 0.5470 0.1212 0.4944 0.174 Uiso 1 1 calc DGR . . . .
H53C H 0.5064 0.1620 0.4703 0.174 Uiso 1 1 calc GR . . . .
C54 C 0.5122(2) 0.2266(3) 0.52533(13) 0.132(2) Uani 1 1 d . . . . .
H54A H 0.5053 0.2358 0.5442 0.198 Uiso 1 1 calc GR . . . .
H54B H 0.4959 0.2622 0.5082 0.198 Uiso 1 1 calc GR . . . .
H54C H 0.5413 0.2375 0.5305 0.198 Uiso 1 1 calc GR . . . .
C55 C 0.45693(14) 0.1215(4) 0.50457(13) 0.130(2) Uani 1 1 d . . . . .
H55A H 0.4522 0.0644 0.5004 0.195 Uiso 1 1 calc GR . . . .
H55B H 0.4417 0.1515 0.4853 0.195 Uiso 1 1 calc GR . . . .
H55C H 0.4476 0.1371 0.5217 0.195 Uiso 1 1 calc GR . . . .
C56 C 0.67279(10) 0.02689(17) 0.55423(7) 0.0500(7) Uani 1 1 d . . . . .
C57 C 0.68888(14) -0.0283(2) 0.53423(11) 0.0816(11) Uani 1 1 d . U . . .
C58 C 0.7310(2) -0.0570(4) 0.55536(17) 0.168(3) Uani 1 1 d . U . . .
H58A H 0.7476 -0.0114 0.5662 0.252 Uiso 1 1 calc GR . . . .
H58B H 0.7442 -0.0836 0.5424 0.252 Uiso 1 1 calc GR . . . .
H58C H 0.7284 -0.0946 0.5711 0.252 Uiso 1 1 calc GR . . . .
C59 C 0.6965(2) 0.0233(4) 0.50911(15) 0.146(2) Uani 1 1 d . U . . .
H59A H 0.7016 -0.0110 0.4934 0.219 Uiso 1 1 calc GR . . . .
H59B H 0.7203 0.0574 0.5193 0.219 Uiso 1 1 calc GR . . . .
H59C H 0.6725 0.0566 0.4985 0.219 Uiso 1 1 calc GR . . . .
C60 C 0.6601(2) -0.0938(4) 0.51909(17) 0.154(2) Uani 1 1 d . U . . .
H60A H 0.6545 -0.1246 0.5354 0.231 Uiso 1 1 calc GR . . . .
H60B H 0.6722 -0.1287 0.5075 0.231 Uiso 1 1 calc GR . . . .
H60C H 0.6346 -0.0714 0.5043 0.231 Uiso 1 1 calc GR . . . .
C61 C 0.69545(10) 0.05578(18) 0.63816(7) 0.0493(7) Uani 1 1 d . . . . .
C62 C 0.72398(13) 0.0126(2) 0.66812(9) 0.0805(11) Uani 1 1 d D U . . .
C63 C 0.7349(3) -0.0688(5) 0.65635(17) 0.107(2) Uani 0.666(9) 1 d D U P C 1
H63A H 0.7097 -0.0972 0.6442 0.161 Uiso 0.666(9) 1 calc R . P C 1
H63B H 0.7507 -0.0591 0.6428 0.161 Uiso 0.666(9) 1 calc R . P C 1
H63C H 0.7510 -0.1011 0.6747 0.161 Uiso 0.666(9) 1 calc R . P C 1
C64 C 0.6973(3) -0.0096(5) 0.6882(2) 0.097(2) Uani 0.666(9) 1 d D U P C 1
H64A H 0.6734 -0.0401 0.6751 0.145 Uiso 0.666(9) 1 calc R . P C 1
H64B H 0.7136 -0.0417 0.7065 0.145 Uiso 0.666(9) 1 calc R . P C 1
H64C H 0.6884 0.0393 0.6956 0.145 Uiso 0.666(9) 1 calc R . P C 1
C65 C 0.7608(2) 0.0590(5) 0.6868(2) 0.107(2) Uani 0.666(9) 1 d D U P C 1
H65A H 0.7774 0.0280 0.7054 0.161 Uiso 0.666(9) 1 calc R . P C 1
H65B H 0.7768 0.0705 0.6736 0.161 Uiso 0.666(9) 1 calc R . P C 1
H65C H 0.7525 0.1091 0.6938 0.161 Uiso 0.666(9) 1 calc R . P C 1
C66 C 0.76112(9) 0.27386(18) 0.59507(7) 0.0491(7) Uani 1 1 d . . . . .
C67 C 0.80478(11) 0.2708(2) 0.59511(11) 0.0747(11) Uani 1 1 d . . . . .
C68 C 0.83216(12) 0.2329(3) 0.62702(13) 0.1091(17) Uani 1 1 d . . . . .
H68A H 0.8308 0.2652 0.6446 0.164 Uiso 1 1 calc GR . . . .
H68B H 0.8604 0.2306 0.6280 0.164 Uiso 1 1 calc GR . . . .
H68C H 0.8225 0.1789 0.6286 0.164 Uiso 1 1 calc GR . . . .
C69 C 0.82021(14) 0.3555(3) 0.59171(16) 0.1138(19) Uani 1 1 d . . . . .
H69A H 0.8019 0.3797 0.5720 0.171 Uiso 1 1 calc GR . . . .
H69B H 0.8478 0.3520 0.5912 0.171 Uiso 1 1 calc GR . . . .
H69C H 0.8208 0.3883 0.6098 0.171 Uiso 1 1 calc GR . . . .
C70 C 0.80465(17) 0.2169(3) 0.56774(15) 0.129(2) Uani 1 1 d . . . . .
H70A H 0.7856 0.2382 0.5477 0.194 Uiso 1 1 calc GR . . . .
H70B H 0.7962 0.1631 0.5710 0.194 Uiso 1 1 calc GR . . . .
H70C H 0.8321 0.2150 0.5670 0.194 Uiso 1 1 calc GR . . . .
C71 C 0.65657(9) 0.30927(18) 0.54044(7) 0.0438(6) Uani 1 1 d . . . . .
C72 C 0.63771(13) 0.3261(2) 0.50468(7) 0.0677(9) Uani 1 1 d . U . . .
C73 C 0.6705(2) 0.3740(4) 0.49698(12) 0.1290(19) Uani 1 1 d . U . . .
H73A H 0.6763 0.4235 0.5092 0.194 Uiso 1 1 calc GR . . . .
H73B H 0.6604 0.3864 0.4743 0.194 Uiso 1 1 calc GR . . . .
H73C H 0.6955 0.3422 0.5025 0.194 Uiso 1 1 calc GR . . . .
C74 C 0.62790(17) 0.2494(3) 0.48535(9) 0.1069(16) Uani 1 1 d . U . . .
H74A H 0.6526 0.2169 0.4908 0.160 Uiso 1 1 calc GR . . . .
H74B H 0.6179 0.2624 0.4627 0.160 Uiso 1 1 calc GR . . . .
H74C H 0.6069 0.2198 0.4902 0.160 Uiso 1 1 calc GR . . . .
C75 C 0.60048(19) 0.3786(4) 0.49755(11) 0.140(2) Uani 1 1 d . U . . .
H75A H 0.5810 0.3530 0.5054 0.210 Uiso 1 1 calc GR . . . .
H75B H 0.5877 0.3866 0.4746 0.210 Uiso 1 1 calc GR . . . .
H75C H 0.6087 0.4302 0.5080 0.210 Uiso 1 1 calc GR . . . .
C76 C 0.71021(9) 0.55600(17) 0.60399(8) 0.0510(7) Uani 1 1 d D . . . .
C77 C 0.72784(13) 0.62614(18) 0.59121(11) 0.0907(13) Uani 1 1 d D U . . .
C84 C 0.73343(9) 0.4185(2) 0.67305(7) 0.0589(8) Uani 1 1 d D . . . .
C85 C 0.76837(15) 0.3972(3) 0.70391(10) 0.158(3) Uani 1 1 d D U . . .
C92 C 0.64628(8) 0.62816(15) 0.68799(6) 0.0383(6) Uani 1 1 d . . . . .
C93 C 0.66909(9) 0.68296(17) 0.71618(7) 0.0491(7) Uani 1 1 d . . . . .
C94 C 0.69220(15) 0.6263(3) 0.74336(9) 0.0995(16) Uani 1 1 d . . . . .
H94A H 0.7079 0.6574 0.7621 0.149 Uiso 1 1 calc GR . . . .
H94B H 0.7108 0.5930 0.7370 0.149 Uiso 1 1 calc GR . . . .
H94C H 0.6727 0.5924 0.7483 0.149 Uiso 1 1 calc GR . . . .
C95 C 0.63919(13) 0.7354(3) 0.72531(10) 0.0899(14) Uani 1 1 d . . . . .
H95A H 0.6255 0.7725 0.7080 0.135 Uiso 1 1 calc GR . . . .
H95B H 0.6542 0.7655 0.7446 0.135 Uiso 1 1 calc GR . . . .
H95C H 0.6188 0.7016 0.7292 0.135 Uiso 1 1 calc GR . . . .
C96 C 0.69970(12) 0.7360(2) 0.70815(9) 0.0753(11) Uani 1 1 d . . . . .
H96A H 0.7189 0.7024 0.7026 0.113 Uiso 1 1 calc GR . . . .
H96B H 0.7147 0.7690 0.7266 0.113 Uiso 1 1 calc GR . . . .
H96C H 0.6849 0.7704 0.6901 0.113 Uiso 1 1 calc GR . . . .
C97 C 0.57473(8) 0.55405(14) 0.59917(6) 0.0388(6) Uani 1 1 d . . . . .
C98 C 0.54778(10) 0.53736(18) 0.56430(7) 0.0567(8) Uani 1 1 d . . . . .
C99 C 0.54526(13) 0.4450(2) 0.56222(9) 0.0800(12) Uani 1 1 d . . . . .
H99A H 0.5728 0.4229 0.5677 0.120 Uiso 1 1 calc GR . . . .
H99B H 0.5284 0.4291 0.5406 0.120 Uiso 1 1 calc GR . . . .
H99C H 0.5330 0.4248 0.5770 0.120 Uiso 1 1 calc GR . . . .
C100 C 0.50505(13) 0.5733(3) 0.55583(10) 0.1040(18) Uani 1 1 d . . . . .
H10D H 0.4926 0.5530 0.5705 0.156 Uiso 1 1 calc GR . . . .
H10E H 0.4881 0.5584 0.5341 0.156 Uiso 1 1 calc GR . . . .
H10F H 0.5071 0.6314 0.5575 0.156 Uiso 1 1 calc GR . . . .
C101 C 0.56790(17) 0.5683(3) 0.54133(9) 0.1031(17) Uani 1 1 d . . . . .
H10G H 0.5690 0.6266 0.5421 0.155 Uiso 1 1 calc GR . . . .
H10H H 0.5518 0.5510 0.5197 0.155 Uiso 1 1 calc GR . . . .
H10I H 0.5957 0.5470 0.5476 0.155 Uiso 1 1 calc GR . . . .
C13 C 0.3788(2) 0.2098(4) 0.6792(2) 0.137(4) Uani 0.706(8) 1 d D U P D 1
H13A H 0.3605 0.2074 0.6911 0.205 Uiso 0.706(8) 1 calc R . P D 1
H13B H 0.3629 0.2224 0.6569 0.205 Uiso 0.706(8) 1 calc R . P D 1
H13C H 0.3923 0.1582 0.6804 0.205 Uiso 0.706(8) 1 calc R . P D 1
C15 C 0.3903(2) 0.3547(3) 0.6936(2) 0.118(3) Uani 0.706(8) 1 d D U P D 1
H15A H 0.4112 0.3955 0.7026 0.176 Uiso 0.706(8) 1 calc R . P D 1
H15B H 0.3733 0.3695 0.6718 0.176 Uiso 0.706(8) 1 calc R . P D 1
H15C H 0.3733 0.3502 0.7064 0.176 Uiso 0.706(8) 1 calc R . P D 1
C17 C 0.4383(2) 0.2521(6) 0.72725(13) 0.159(4) Uani 0.706(8) 1 d D U P D 1
H17A H 0.4588 0.2937 0.7361 0.238 Uiso 0.706(8) 1 calc R . P D 1
H17B H 0.4216 0.2468 0.7403 0.238 Uiso 0.706(8) 1 calc R . P D 1
H17C H 0.4520 0.2014 0.7270 0.238 Uiso 0.706(8) 1 calc R . P D 1
C21 C 0.3749(3) 0.2808(5) 0.5533(2) 0.168(5) Uani 0.709(7) 1 d D U P E 1
H21A H 0.3631 0.2658 0.5691 0.251 Uiso 0.709(7) 1 calc R . P E 1
H21B H 0.3530 0.2962 0.5335 0.251 Uiso 0.709(7) 1 calc R . P E 1
H21C H 0.3899 0.2355 0.5493 0.251 Uiso 0.709(7) 1 calc R . P E 1
C23 C 0.4231(2) 0.3761(6) 0.54164(14) 0.135(4) Uani 0.709(7) 1 d D U P E 1
H23A H 0.4382 0.3312 0.5376 0.203 Uiso 0.709(7) 1 calc R . P E 1
H23B H 0.4014 0.3920 0.5218 0.203 Uiso 0.709(7) 1 calc R . P E 1
H23C H 0.4417 0.4210 0.5500 0.203 Uiso 0.709(7) 1 calc R . P E 1
C25 C 0.3802(3) 0.4206(6) 0.57273(18) 0.153(4) Uani 0.709(7) 1 d D U P E 1
H25A H 0.3683 0.4037 0.5882 0.230 Uiso 0.709(7) 1 calc R . P E 1
H25B H 0.3986 0.4657 0.5813 0.230 Uiso 0.709(7) 1 calc R . P E 1
H25C H 0.3583 0.4367 0.5531 0.230 Uiso 0.709(7) 1 calc R . P E 1
C29 C 0.41085(18) -0.0881(3) 0.58007(15) 0.133(3) Uani 0.842(6) 1 d D U P F 1
H29A H 0.4364 -0.1179 0.5893 0.199 Uiso 0.842(6) 1 calc R . P F 1
H29B H 0.3877 -0.1242 0.5764 0.199 Uiso 0.842(6) 1 calc R . P F 1
H29C H 0.4093 -0.0645 0.5599 0.199 Uiso 0.842(6) 1 calc R . P F 1
C31 C 0.36963(14) 0.0260(4) 0.58917(17) 0.139(3) Uani 0.842(6) 1 d D U P F 1
H31A H 0.3672 0.0478 0.5685 0.209 Uiso 0.842(6) 1 calc R . P F 1
H31B H 0.3464 -0.0091 0.5866 0.209 Uiso 0.842(6) 1 calc R . P F 1
H31C H 0.3699 0.0696 0.6036 0.209 Uiso 0.842(6) 1 calc R . P F 1
C33 C 0.4141(2) -0.0568(4) 0.63549(13) 0.156(3) Uani 0.842(6) 1 d D U P F 1
H33A H 0.4396 -0.0869 0.6439 0.234 Uiso 0.842(6) 1 calc R . P F 1
H33B H 0.4145 -0.0135 0.6501 0.234 Uiso 0.842(6) 1 calc R . P F 1
H33C H 0.3910 -0.0922 0.6331 0.234 Uiso 0.842(6) 1 calc R . P F 1
C38 C 0.5255(2) 0.0029(5) 0.72206(18) 0.121(2) Uani 0.630(6) 1 d D U P G 1
H38A H 0.5065 0.0468 0.7204 0.182 Uiso 0.630(6) 1 calc R . P G 1
H38B H 0.5108 -0.0418 0.7090 0.182 Uiso 0.630(6) 1 calc R . P G 1
H38C H 0.5378 -0.0142 0.7442 0.182 Uiso 0.630(6) 1 calc R . P G 1
C40 C 0.5826(3) 0.0985(4) 0.73243(17) 0.126(2) Uani 0.630(6) 1 d D U P G 1
H40A H 0.5640 0.1430 0.7311 0.189 Uiso 0.630(6) 1 calc R . P G 1
H40B H 0.5939 0.0790 0.7543 0.189 Uiso 0.630(6) 1 calc R . P G 1
H40C H 0.6048 0.1165 0.7259 0.189 Uiso 0.630(6) 1 calc R . P G 1
C42 C 0.5888(2) -0.0375(4) 0.71313(18) 0.122(2) Uani 0.630(6) 1 d D U P G 1
H42A H 0.6103 -0.0195 0.7057 0.182 Uiso 0.630(6) 1 calc R . P G 1
H42B H 0.6011 -0.0545 0.7353 0.182 Uiso 0.630(6) 1 calc R . P G 1
H42C H 0.5741 -0.0822 0.7000 0.182 Uiso 0.630(6) 1 calc R . P G 1
C45 C 0.6134(3) -0.2231(7) 0.6004(4) 0.079(3) Uani 0.256(9) 1 d D U P H 1
H45A H 0.6383 -0.1929 0.6117 0.119 Uiso 0.256(9) 1 calc R . P H 1
H45B H 0.6168 -0.2781 0.6081 0.119 Uiso 0.256(9) 1 calc R . P H 1
H45C H 0.6083 -0.2227 0.5776 0.119 Uiso 0.256(9) 1 calc R . P H 1
C47 C 0.5377(2) -0.2316(6) 0.5886(3) 0.072(3) Uani 0.256(9) 1 d D U P H 1
H47A H 0.5148 -0.2067 0.5925 0.107 Uiso 0.256(9) 1 calc R . P H 1
H47B H 0.5324 -0.2312 0.5658 0.107 Uiso 0.256(9) 1 calc DR . P H 1
H47C H 0.5409 -0.2867 0.5963 0.107 Uiso 0.256(9) 1 calc R . P H 1
C49 C 0.5851(5) -0.1841(7) 0.64198(12) 0.075(3) Uani 0.256(9) 1 d D U P H 1
H49A H 0.5618 -0.1596 0.6456 0.112 Uiso 0.256(9) 1 calc R . P H 1
H49B H 0.5886 -0.2388 0.6500 0.112 Uiso 0.256(9) 1 calc R . P H 1
H49C H 0.6099 -0.1534 0.6531 0.112 Uiso 0.256(9) 1 calc R . P H 1
C78 C 0.7400(3) 0.6954(3) 0.61512(17) 0.130(2) Uani 0.677(5) 1 d D U P I 1
H78A H 0.7163 0.7115 0.6202 0.195 Uiso 0.677(5) 1 calc R . P I 1
H78B H 0.7620 0.6782 0.6345 0.195 Uiso 0.677(5) 1 calc R . P I 1
H78C H 0.7492 0.7406 0.6058 0.195 Uiso 0.677(5) 1 calc R . P I 1
C80 C 0.6926(2) 0.6525(4) 0.56094(17) 0.138(2) Uani 0.677(5) 1 d D U P I 1
H80A H 0.6693 0.6690 0.5664 0.207 Uiso 0.677(5) 1 calc R . P I 1
H80B H 0.7016 0.6973 0.5512 0.207 Uiso 0.677(5) 1 calc R . P I 1
H80C H 0.6846 0.6080 0.5459 0.207 Uiso 0.677(5) 1 calc R . P I 1
C82 C 0.7646(2) 0.6001(4) 0.5829(2) 0.128(2) Uani 0.677(5) 1 d D U P I 1
H82A H 0.7751 0.6460 0.5748 0.192 Uiso 0.677(5) 1 calc R . P I 1
H82B H 0.7861 0.5793 0.6019 0.192 Uiso 0.677(5) 1 calc R . P I 1
H82C H 0.7561 0.5585 0.5666 0.192 Uiso 0.677(5) 1 calc R . P I 1
C86 C 0.7876(2) 0.4745(4) 0.7207(2) 0.163(3) Uani 0.643(5) 1 d D U P J 2
H86A H 0.7664 0.5080 0.7236 0.245 Uiso 0.643(5) 1 calc R . P J 2
H86B H 0.8083 0.4619 0.7415 0.245 Uiso 0.643(5) 1 calc R . P J 2
H86C H 0.8004 0.5030 0.7079 0.245 Uiso 0.643(5) 1 calc R . P J 2
C88 C 0.8015(2) 0.3449(6) 0.69948(18) 0.160(3) Uani 0.643(5) 1 d D U P J 2
H88A H 0.8227 0.3339 0.7202 0.239 Uiso 0.643(5) 1 calc R . P J 2
H88B H 0.7894 0.2947 0.6894 0.239 Uiso 0.643(5) 1 calc R . P J 2
H88C H 0.8136 0.3727 0.6860 0.239 Uiso 0.643(5) 1 calc R . P J 2
C90 C 0.7486(2) 0.3533(6) 0.7243(2) 0.168(3) Uani 0.643(5) 1 d D U P J 2
H90A H 0.7274 0.3870 0.7271 0.252 Uiso 0.643(5) 1 calc R . P J 2
H90B H 0.7363 0.3036 0.7138 0.252 Uiso 0.643(5) 1 calc R . P J 2
H90C H 0.7694 0.3413 0.7451 0.252 Uiso 0.643(5) 1 calc R . P J 2
C14 C 0.3706(3) 0.2995(11) 0.6675(3) 0.140(7) Uani 0.294(8) 1 d D U P D 2
H14A H 0.3645 0.2642 0.6491 0.210 Uiso 0.294(8) 1 calc R . P D 2
H14B H 0.3486 0.2959 0.6758 0.210 Uiso 0.294(8) 1 calc R . P D 2
H14C H 0.3728 0.3545 0.6610 0.210 Uiso 0.294(8) 1 calc R . P D 2
C16 C 0.4208(6) 0.3292(8) 0.7221(3) 0.129(7) Uani 0.294(8) 1 d D U P D 2
H16A H 0.4226 0.3844 0.7157 0.193 Uiso 0.294(8) 1 calc R . P D 2
H16B H 0.3991 0.3249 0.7308 0.193 Uiso 0.294(8) 1 calc R . P D 2
H16C H 0.4469 0.3134 0.7383 0.193 Uiso 0.294(8) 1 calc R . P D 2
C18 C 0.4080(5) 0.1878(4) 0.7030(4) 0.105(5) Uani 0.294(8) 1 d D U P D 2
H18A H 0.4018 0.1533 0.6844 0.157 Uiso 0.294(8) 1 calc R . P D 2
H18B H 0.4341 0.1717 0.7191 0.157 Uiso 0.294(8) 1 calc R . P D 2
H18C H 0.3864 0.1832 0.7116 0.157 Uiso 0.294(8) 1 calc R . P D 2
C22 C 0.4017(6) 0.2931(8) 0.5391(2) 0.106(4) Uani 0.291(7) 1 d D U P E 2
H22A H 0.4259 0.2994 0.5335 0.159 Uiso 0.291(7) 1 calc R . P E 2
H22B H 0.4005 0.2384 0.5462 0.159 Uiso 0.291(7) 1 calc R . P E 2
H22C H 0.3772 0.3044 0.5205 0.159 Uiso 0.291(7) 1 calc R . P E 2
C24 C 0.4080(5) 0.4373(4) 0.5559(4) 0.110(4) Uani 0.291(7) 1 d D U P E 2
H24A H 0.4323 0.4423 0.5504 0.165 Uiso 0.291(7) 1 calc R . P E 2
H24B H 0.3837 0.4513 0.5375 0.165 Uiso 0.291(7) 1 calc R . P E 2
H24C H 0.4103 0.4733 0.5735 0.165 Uiso 0.291(7) 1 calc R . P E 2
C26 C 0.3662(3) 0.3414(12) 0.5747(4) 0.103(4) Uani 0.291(7) 1 d D U P E 2
H26A H 0.3644 0.2862 0.5809 0.155 Uiso 0.291(7) 1 calc R . P E 2
H26B H 0.3683 0.3770 0.5924 0.155 Uiso 0.291(7) 1 calc R . P E 2
H26C H 0.3418 0.3549 0.5563 0.155 Uiso 0.291(7) 1 calc R . P E 2
C30 C 0.3870(6) -0.0227(15) 0.56688(13) 0.110(6) Uani 0.158(6) 1 d D U P F 2
H30A H 0.4058 -0.0402 0.5566 0.164 Uiso 0.158(6) 1 calc R . P F 2
H30B H 0.3639 -0.0596 0.5614 0.164 Uiso 0.158(6) 1 calc R . P F 2
H30C H 0.3770 0.0309 0.5595 0.164 Uiso 0.158(6) 1 calc R . P F 2
C32 C 0.3808(6) 0.0054(13) 0.6197(5) 0.094(5) Uani 0.158(6) 1 d D U P F 2
H32A H 0.3956 0.0057 0.6427 0.140 Uiso 0.158(6) 1 calc R . P F 2
H32B H 0.3708 0.0592 0.6126 0.140 Uiso 0.158(6) 1 calc R . P F 2
H32C H 0.3576 -0.0313 0.6145 0.140 Uiso 0.158(6) 1 calc R . P F 2
C34 C 0.4273(6) -0.1043(6) 0.6150(6) 0.096(5) Uani 0.158(6) 1 d D U P F 2
H34A H 0.4455 -0.1207 0.6041 0.143 Uiso 0.158(6) 1 calc R . P F 2
H34B H 0.4427 -0.1020 0.6379 0.143 Uiso 0.158(6) 1 calc R . P F 2
H34C H 0.4050 -0.1430 0.6106 0.143 Uiso 0.158(6) 1 calc R . P F 2
C37 C 0.5354(4) -0.0476(5) 0.7056(3) 0.115(3) Uani 0.370(6) 1 d D U P G 2
H37A H 0.5060 -0.0366 0.6971 0.173 Uiso 0.370(6) 1 calc GR . P G 2
H37B H 0.5426 -0.0755 0.7259 0.173 Uiso 0.370(6) 1 calc GR . P G 2
H37C H 0.5424 -0.0811 0.6906 0.173 Uiso 0.370(6) 1 calc GR . P G 2
C39 C 0.5545(4) 0.0750(7) 0.7385(2) 0.126(3) Uani 0.370(6) 1 d D U P G 2
H39A H 0.5256 0.0877 0.7337 0.189 Uiso 0.370(6) 1 calc R . P G 2
H39B H 0.5644 0.0412 0.7574 0.189 Uiso 0.370(6) 1 calc R . P G 2
H39C H 0.5704 0.1244 0.7425 0.189 Uiso 0.370(6) 1 calc R . P G 2
C41 C 0.6042(2) 0.0114(8) 0.7183(3) 0.113(3) Uani 0.370(6) 1 d D U P G 2
H41A H 0.6073 -0.0169 0.7004 0.170 Uiso 0.370(6) 1 calc R . P G 2
H41B H 0.6200 0.0608 0.7222 0.170 Uiso 0.370(6) 1 calc R . P G 2
H41C H 0.6141 -0.0223 0.7372 0.170 Uiso 0.370(6) 1 calc R . P G 2
C46 C 0.5909(2) -0.2266(3) 0.58158(16) 0.091(2) Uani 0.744(9) 1 d D U P H 2
H46A H 0.5695 -0.2219 0.5605 0.136 Uiso 0.744(9) 1 calc R . P H 2
H46B H 0.6160 -0.2016 0.5814 0.136 Uiso 0.744(9) 1 calc R . P H 2
H46C H 0.5961 -0.2831 0.5871 0.136 Uiso 0.744(9) 1 calc R . P H 2
C48 C 0.53692(17) -0.2218(3) 0.6057(2) 0.109(2) Uani 0.744(9) 1 d D U P H 2
H48A H 0.5161 -0.2168 0.5844 0.163 Uiso 0.744(9) 1 calc R . P H 2
H48B H 0.5413 -0.2783 0.6114 0.163 Uiso 0.744(9) 1 calc R . P H 2
H48C H 0.5277 -0.1941 0.6209 0.163 Uiso 0.744(9) 1 calc R . P H 2
C50 C 0.6104(2) -0.1918(4) 0.63934(12) 0.166(4) Uani 0.744(9) 1 d D U P H 2
H50A H 0.6357 -0.1678 0.6392 0.250 Uiso 0.744(9) 1 calc R . P H 2
H50B H 0.6016 -0.1638 0.6548 0.250 Uiso 0.744(9) 1 calc R . P H 2
H50C H 0.6151 -0.2480 0.6452 0.250 Uiso 0.744(9) 1 calc R . P H 2
C79 C 0.7116(5) 0.7075(5) 0.5968(4) 0.131(2) Uani 0.323(5) 1 d D U P I 2
H79A H 0.7157 0.7131 0.6193 0.196 Uiso 0.323(5) 1 calc R . P I 2
H79B H 0.7262 0.7500 0.5906 0.196 Uiso 0.323(5) 1 calc R . P I 2
H79C H 0.6824 0.7112 0.5841 0.196 Uiso 0.323(5) 1 calc R . P I 2
C81 C 0.7215(5) 0.6162(8) 0.55596(18) 0.134(2) Uani 0.323(5) 1 d D U P I 2
H81A H 0.7320 0.5643 0.5527 0.200 Uiso 0.323(5) 1 calc R . P I 2
H81B H 0.6924 0.6197 0.5431 0.200 Uiso 0.323(5) 1 calc R . P I 2
H81C H 0.7362 0.6585 0.5496 0.200 Uiso 0.323(5) 1 calc R . P I 2
C83 C 0.7735(2) 0.6189(8) 0.6116(3) 0.132(2) Uani 0.323(5) 1 d D U P I 2
H83A H 0.7837 0.5669 0.6079 0.197 Uiso 0.323(5) 1 calc R . P I 2
H83B H 0.7887 0.6612 0.6058 0.197 Uiso 0.323(5) 1 calc R . P I 2
H83C H 0.7773 0.6238 0.6341 0.197 Uiso 0.323(5) 1 calc R . P I 2
C87 C 0.8049(3) 0.4387(9) 0.6997(3) 0.164(3) Uani 0.357(5) 1 d D U P J 1
H87A H 0.8295 0.4289 0.7185 0.245 Uiso 0.357(5) 1 calc R . P J 1
H87B H 0.8088 0.4176 0.6809 0.245 Uiso 0.357(5) 1 calc R . P J 1
H87C H 0.7997 0.4961 0.6972 0.245 Uiso 0.357(5) 1 calc R . P J 1
C89 C 0.7747(5) 0.3069(5) 0.7044(3) 0.162(3) Uani 0.357(5) 1 d D U P J 1
H89A H 0.7970 0.2919 0.7240 0.243 Uiso 0.357(5) 1 calc R . P J 1
H89B H 0.7496 0.2799 0.7034 0.243 Uiso 0.357(5) 1 calc R . P J 1
H89C H 0.7816 0.2912 0.6861 0.243 Uiso 0.357(5) 1 calc R . P J 1
C91 C 0.7652(4) 0.4235(9) 0.7353(2) 0.161(3) Uani 0.357(5) 1 d D U P J 1
H91A H 0.7895 0.4060 0.7529 0.242 Uiso 0.357(5) 1 calc R . P J 1
H91B H 0.7631 0.4817 0.7356 0.242 Uiso 0.357(5) 1 calc R . P J 1
H91C H 0.7408 0.3998 0.7373 0.242 Uiso 0.357(5) 1 calc R . P J 1
S1 S 0.6510(10) 0.2365(17) 0.6826(8) 0.218(9) Uani 0.125(6) 1 d D U P K 1
O3 O 0.6844(11) 0.2890(18) 0.6925(10) 0.176(14) Uani 0.125(6) 1 d D U P K 1
O4 O 0.6498(13) 0.178(2) 0.7056(11) 0.193(13) Uani 0.125(6) 1 d D U P K 1
O1 O 0.6535(12) 0.174(2) 0.6728(11) 0.213(15) Uani 0.147(8) 1 d D U P L 2
O2 O 0.6090(13) 0.268(2) 0.6845(10) 0.221(16) Uani 0.147(8) 1 d D U P L 2
O6 O 0.5973(7) 0.2762(11) 0.6305(7) 0.131(11) Uani 0.172(8) 1 d D U P M 3
O74 O 0.6153(15) 0.195(2) 0.6775(8) 0.227(13) Uani 0.172(8) 1 d D U P M 3
S4 S 0.6227(10) 0.2628(15) 0.6619(7) 0.185(8) Uani 0.172(8) 1 d D U P M 3
S1A S 0.6218(11) 0.2345(14) 0.6601(6) 0.167(7) Uani 0.147(8) 1 d D U P L 2
C5A C 0.4903(2) 0.7094(4) 0.6797(2) 0.0946(17) Uani 0.618(8) 1 d D U P A 2
H5AA H 0.5118 0.7167 0.6710 0.142 Uiso 0.618(8) 1 calc R . P A 2
H5AB H 0.4722 0.7559 0.6745 0.142 Uiso 0.618(8) 1 calc R . P A 2
H5AC H 0.5027 0.7036 0.7028 0.142 Uiso 0.618(8) 1 calc R . P A 2
C4A C 0.4470(3) 0.6558(5) 0.6271(2) 0.0897(18) Uani 0.618(8) 1 d D U P A 2
H4AA H 0.4695 0.6679 0.6200 0.135 Uiso 0.618(8) 1 calc R . P A 2
H4AB H 0.4315 0.6103 0.6152 0.135 Uiso 0.618(8) 1 calc R . P A 2
H4AC H 0.4290 0.7022 0.6236 0.135 Uiso 0.618(8) 1 calc R . P A 2
C3A C 0.4318(4) 0.6157(8) 0.6763(3) 0.089(2) Uani 0.618(8) 1 d D U P A 2
H3AA H 0.4159 0.6641 0.6756 0.133 Uiso 0.618(8) 1 calc R . P A 2
H3AB H 0.4141 0.5750 0.6626 0.133 Uiso 0.618(8) 1 calc R . P A 2
H3AC H 0.4431 0.5960 0.6982 0.133 Uiso 0.618(8) 1 calc R . P A 2
C8A C 0.5874(9) 0.3105(10) 0.7574(6) 0.104(5) Uani 0.210(6) 1 d D U P B 2
H8AA H 0.5589 0.2954 0.7459 0.156 Uiso 0.210(6) 1 calc R . P B 2
H8AB H 0.6051 0.2805 0.7490 0.156 Uiso 0.210(6) 1 calc R . P B 2
H8AC H 0.5948 0.2983 0.7800 0.156 Uiso 0.210(6) 1 calc R . P B 2
C10A C 0.6337(6) 0.4350(17) 0.7689(4) 0.091(5) Uani 0.210(6) 1 d D U P B 2
H10J H 0.6326 0.4921 0.7643 0.137 Uiso 0.210(6) 1 calc R . P B 2
H10K H 0.6427 0.4269 0.7919 0.137 Uiso 0.210(6) 1 calc R . P B 2
H10L H 0.6530 0.4092 0.7609 0.137 Uiso 0.210(6) 1 calc R . P B 2
C9A C 0.5652(8) 0.4342(19) 0.7698(6) 0.116(6) Uani 0.210(6) 1 d D U P B 2
H9AA H 0.5376 0.4122 0.7601 0.175 Uiso 0.210(6) 1 calc R . P B 2
H9AB H 0.5764 0.4202 0.7924 0.175 Uiso 0.210(6) 1 calc R . P B 2
H9AC H 0.5641 0.4922 0.7676 0.175 Uiso 0.210(6) 1 calc R . P B 2
C63A C 0.7595(5) -0.0184(11) 0.6585(4) 0.106(3) Uani 0.334(9) 1 d D U P C 2
H63D H 0.7689 0.0245 0.6482 0.159 Uiso 0.334(9) 1 calc R . P C 2
H63E H 0.7820 -0.0361 0.6774 0.159 Uiso 0.334(9) 1 calc R . P C 2
H63F H 0.7498 -0.0631 0.6437 0.159 Uiso 0.334(9) 1 calc R . P C 2
C65A C 0.7450(5) 0.0829(9) 0.6926(4) 0.093(3) Uani 0.334(9) 1 d D U P C 2
H65D H 0.7577 0.1210 0.6827 0.139 Uiso 0.334(9) 1 calc R . P C 2
H65E H 0.7242 0.1102 0.6986 0.139 Uiso 0.334(9) 1 calc R . P C 2
H65F H 0.7658 0.0605 0.7116 0.139 Uiso 0.334(9) 1 calc R . P C 2
C64A C 0.7054(6) -0.0429(10) 0.6840(5) 0.098(3) Uani 0.334(9) 1 d D U P C 2
H64D H 0.7267 -0.0661 0.7026 0.148 Uiso 0.334(9) 1 calc R . P C 2
H64E H 0.6858 -0.0141 0.6909 0.148 Uiso 0.334(9) 1 calc R . P C 2
H64F H 0.6913 -0.0854 0.6693 0.148 Uiso 0.334(9) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9144(14) . ?
Cr1 F8 1.9204(15) . ?
Cr1 O7 1.9453(19) . ?
Cr1 O9 1.9613(19) . ?
Cr1 O36 1.9577(18) . ?
Cr1 O38 1.9639(19) . ?
Cr2 F1 1.9079(15) . ?
Cr2 F2 1.9078(15) . ?
Cr2 O8 1.955(2) . ?
Cr2 O10 1.956(2) . ?
Cr2 O11 1.955(2) . ?
Cr2 O13 1.965(2) . ?
Cr3 F2 1.9084(14) . ?
Cr3 F3 1.9124(16) . ?
Cr3 O12 1.956(2) . ?
Cr3 O14 1.955(2) . ?
Cr3 O15 1.950(2) . ?
Cr3 O17 1.952(2) . ?
Cr4 F3 1.9188(14) . ?
Cr4 F4 1.9179(16) . ?
Cr4 O16 1.949(2) . ?
Cr4 O18 1.955(2) . ?
Cr4 O19 1.948(2) . ?
Cr4 O21 1.950(2) . ?
Cr5 F4 1.9262(16) . ?
Cr5 F5 1.9132(14) . ?
Cr5 O20 1.953(2) . ?
Cr5 O22 1.9521(19) . ?
Cr5 O23 1.963(2) . ?
Cr5 O25 1.9624(19) . ?
Cr6 F5 1.9076(15) . ?
Cr6 F6 1.9099(15) . ?
Cr6 O24 1.954(2) . ?
Cr6 O26 1.954(2) . ?
Cr6 O27 1.955(2) . ?
Cr6 O29 1.9660(19) . ?
Cr7 F6 1.9134(15) . ?
Cr7 F7 1.9038(14) . ?
Cr7 O28 1.956(2) . ?
Cr7 O30 1.9542(19) . ?
Cr7 O31 1.958(2) . ?
Cr7 O33 1.954(2) . ?
Cr8 F7 1.9152(14) . ?
Cr8 F8 1.9223(15) . ?
Cr8 O32 1.953(2) . ?
Cr8 O34 1.9575(19) . ?
Cr8 O35 1.9511(19) . ?
Cr8 O37 1.9564(18) . ?
O7 C1 1.250(3) . ?
O8 C1 1.251(3) . ?
O9 C6 1.251(3) . ?
O10 C6 1.258(3) . ?
O11 C11 1.246(4) . ?
O12 C11 1.236(4) . ?
O13 C19 1.241(3) . ?
O14 C19 1.253(4) . ?
O15 C27 1.241(4) . ?
O16 C27 1.225(4) . ?
O17 C35 1.252(4) . ?
O18 C35 1.248(4) . ?
O19 C43 1.247(4) . ?
O20 C43 1.246(4) . ?
O21 C51 1.253(4) . ?
O22 C51 1.248(4) . ?
O23 C56 1.247(4) . ?
O24 C56 1.254(4) . ?
O25 C61 1.250(4) . ?
O26 C61 1.259(4) . ?
O27 C66 1.250(4) . ?
O28 C66 1.259(3) . ?
O29 C71 1.253(3) . ?
O30 C71 1.262(3) . ?
O31 C76 1.256(4) . ?
O32 C76 1.251(4) . ?
O33 C84 1.249(4) . ?
O34 C84 1.260(4) . ?
O35 C92 1.256(3) . ?
O36 C92 1.255(3) . ?
O37 C97 1.256(3) . ?
O38 C97 1.259(3) . ?
C1 C2 1.525(4) . ?
C2 C3 1.557(12) . ?
C2 C4 1.450(12) . ?
C2 C5 1.610(11) . ?
C2 C5A 1.526(7) . ?
C2 C4A 1.631(8) . ?
C2 C3A 1.466(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.532(4) . ?
C7 C8 1.506(7) . ?
C7 C9 1.514(8) . ?
C7 C10 1.525(8) . ?
C7 C8A 1.514(16) . ?
C7 C10A 1.468(15) . ?
C7 C9A 1.517(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.518(3) . ?
C12 C13 1.515(3) . ?
C12 C15 1.519(3) . ?
C12 C17 1.519(3) . ?
C12 C14 1.518(3) . ?
C12 C16 1.516(3) . ?
C12 C18 1.518(3) . ?
C19 C20 1.521(3) . ?
C20 C21 1.520(3) . ?
C20 C23 1.519(3) . ?
C20 C25 1.519(3) . ?
C20 C22 1.519(3) . ?
C20 C24 1.518(3) . ?
C20 C26 1.519(3) . ?
C27 C28 1.522(3) . ?
C28 C29 1.522(3) . ?
C28 C31 1.521(3) . ?
C28 C33 1.521(3) . ?
C28 C30 1.521(3) . ?
C28 C32 1.521(3) . ?
C28 C34 1.522(3) . ?
C35 C36 1.515(3) . ?
C36 C38 1.515(3) . ?
C36 C40 1.519(3) . ?
C36 C42 1.513(3) . ?
C36 C37 1.518(3) . ?
C36 C39 1.513(3) . ?
C36 C41 1.515(3) . ?
C43 C44 1.523(2) . ?
C44 C45 1.521(3) . ?
C44 C47 1.523(3) . ?
C44 C49 1.524(3) . ?
C44 C46 1.524(3) . ?
C44 C48 1.521(3) . ?
C44 C50 1.519(3) . ?
C51 C52 1.519(4) . ?
C52 C53 1.530(6) . ?
C52 C54 1.524(6) . ?
C52 C55 1.529(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.525(4) . ?
C57 C58 1.506(7) . ?
C57 C59 1.515(7) . ?
C57 C60 1.468(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.528(4) . ?
C62 C63 1.549(8) . ?
C62 C64 1.556(8) . ?
C62 C65 1.469(8) . ?
C62 C63A 1.539(13) . ?
C62 C65A 1.589(13) . ?
C62 C64A 1.455(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.521(4) . ?
C67 C68 1.536(6) . ?
C67 C69 1.535(6) . ?
C67 C70 1.518(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.521(4) . ?
C72 C73 1.531(6) . ?
C72 C74 1.509(6) . ?
C72 C75 1.497(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.524(3) . ?
C77 C78 1.524(3) . ?
C77 C80 1.525(3) . ?
C77 C82 1.522(3) . ?
C77 C79 1.522(3) . ?
C77 C81 1.523(3) . ?
C77 C83 1.524(3) . ?
C84 C85 1.515(3) . ?
C85 C86 1.517(4) . ?
C85 C88 1.514(4) . ?
C85 C90 1.517(4) . ?
C85 C87 1.516(4) . ?
C85 C89 1.516(4) . ?
C85 C91 1.515(4) . ?
C92 C93 1.525(4) . ?
C93 C94 1.518(5) . ?
C93 C95 1.525(5) . ?
C93 C96 1.524(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.527(4) . ?
C98 C99 1.539(4) . ?
C98 C100 1.518(5) . ?
C98 C101 1.530(6) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.391(19) . ?
S1 O4 1.427(19) . ?
O1 S1A 1.447(19) . ?
O2 S1A 1.437(19) . ?
O6 S4 1.381(18) . ?
O74 S4 1.405(19) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.77(6) . . ?
F1 Cr1 O7 92.75(7) . . ?
F1 Cr1 O9 90.18(7) . . ?
F1 Cr1 O36 177.31(8) . . ?
F1 Cr1 O38 85.34(7) . . ?
F8 Cr1 O7 175.80(8) . . ?
F8 Cr1 O9 90.09(8) . . ?
F8 Cr1 O36 90.13(7) . . ?
F8 Cr1 O38 90.03(7) . . ?
O7 Cr1 O9 92.20(9) . . ?
O7 Cr1 O36 86.46(8) . . ?
O7 Cr1 O38 87.95(9) . . ?
O9 Cr1 O38 175.52(8) . . ?
O36 Cr1 O9 87.28(8) . . ?
O36 Cr1 O38 97.19(8) . . ?
F1 Cr2 O8 91.91(8) . . ?
F1 Cr2 O10 90.74(8) . . ?
F1 Cr2 O11 178.30(8) . . ?
F1 Cr2 O13 90.63(8) . . ?
F2 Cr2 F1 89.06(6) . . ?
F2 Cr2 O8 178.58(9) . . ?
F2 Cr2 O10 89.25(8) . . ?
F2 Cr2 O11 92.21(8) . . ?
F2 Cr2 O13 91.67(8) . . ?
O8 Cr2 O10 91.77(10) . . ?
O8 Cr2 O11 86.83(10) . . ?
O8 Cr2 O13 87.29(10) . . ?
O10 Cr2 O13 178.36(10) . . ?
O11 Cr2 O10 88.15(10) . . ?
O11 Cr2 O13 90.46(11) . . ?
F2 Cr3 F3 90.46(6) . . ?
F2 Cr3 O12 90.98(8) . . ?
F2 Cr3 O14 92.09(8) . . ?
F2 Cr3 O15 176.55(9) . . ?
F2 Cr3 O17 89.91(8) . . ?
F3 Cr3 O12 178.29(8) . . ?
F3 Cr3 O14 90.58(9) . . ?
F3 Cr3 O15 92.98(9) . . ?
F3 Cr3 O17 90.78(8) . . ?
O14 Cr3 O12 90.30(12) . . ?
O15 Cr3 O12 85.59(10) . . ?
O15 Cr3 O14 87.67(11) . . ?
O15 Cr3 O17 90.25(11) . . ?
O17 Cr3 O12 88.29(11) . . ?
O17 Cr3 O14 177.57(11) . . ?
F3 Cr4 F4 92.03(6) . . ?
F3 Cr4 O16 92.20(8) . . ?
F3 Cr4 O18 90.42(8) . . ?
F3 Cr4 O19 176.56(9) . . ?
F3 Cr4 O21 87.40(8) . . ?
F4 Cr4 O16 175.60(8) . . ?
F4 Cr4 O18 90.18(9) . . ?
F4 Cr4 O19 90.52(9) . . ?
F4 Cr4 O21 90.35(8) . . ?
O16 Cr4 O18 91.01(11) . . ?
O19 Cr4 O16 85.30(10) . . ?
O19 Cr4 O18 87.26(10) . . ?
O19 Cr4 O21 94.90(10) . . ?
O21 Cr4 O16 88.61(10) . . ?
O21 Cr4 O18 177.77(10) . . ?
F4 Cr5 O20 91.89(8) . . ?
F4 Cr5 O22 90.21(8) . . ?
F4 Cr5 O23 177.74(8) . . ?
F4 Cr5 O25 90.42(8) . . ?
F5 Cr5 F4 89.99(6) . . ?
F5 Cr5 O20 177.37(8) . . ?
F5 Cr5 O22 87.52(7) . . ?
F5 Cr5 O23 91.84(8) . . ?
F5 Cr5 O25 91.21(7) . . ?
O20 Cr5 O23 86.33(9) . . ?
O20 Cr5 O25 86.94(9) . . ?
O22 Cr5 O20 94.31(9) . . ?
O22 Cr5 O23 88.54(9) . . ?
O22 Cr5 O25 178.58(9) . . ?
O25 Cr5 O23 90.86(10) . . ?
F5 Cr6 O24 93.20(8) . . ?
F5 Cr6 O26 91.46(8) . . ?
F5 Cr6 O27 179.51(9) . . ?
F5 Cr6 O29 89.37(8) . . ?
F6 Cr6 F5 89.81(6) . . ?
F6 Cr6 O24 176.99(8) . . ?
F6 Cr6 O26 90.24(8) . . ?
F6 Cr6 O27 90.09(8) . . ?
F6 Cr6 O29 92.43(7) . . ?
O24 Cr6 O29 87.77(9) . . ?
O26 Cr6 O24 89.52(10) . . ?
O26 Cr6 O27 88.06(9) . . ?
O26 Cr6 O29 177.21(9) . . ?
O27 Cr6 O24 86.90(9) . . ?
O27 Cr6 O29 91.12(9) . . ?
F6 Cr7 O28 92.47(7) . . ?
F6 Cr7 O30 90.91(8) . . ?
F6 Cr7 O31 178.40(8) . . ?
F6 Cr7 O33 89.32(8) . . ?
F7 Cr7 F6 89.07(6) . . ?
F7 Cr7 O28 177.83(8) . . ?
F7 Cr7 O30 90.60(8) . . ?
F7 Cr7 O31 91.82(8) . . ?
F7 Cr7 O33 90.99(7) . . ?
O28 Cr7 O31 86.67(9) . . ?
O28 Cr7 O33 87.50(9) . . ?
O30 Cr7 O28 90.90(9) . . ?
O30 Cr7 O31 87.75(9) . . ?
O30 Cr7 O33 178.40(9) . . ?
O33 Cr7 O31 92.00(9) . . ?
F7 Cr8 F8 89.40(6) . . ?
F7 Cr8 O32 93.48(8) . . ?
F7 Cr8 O34 90.30(7) . . ?
F7 Cr8 O35 177.73(8) . . ?
F7 Cr8 O37 85.37(7) . . ?
F8 Cr8 O32 176.36(8) . . ?
F8 Cr8 O34 90.44(8) . . ?
F8 Cr8 O35 90.51(7) . . ?
F8 Cr8 O37 90.49(7) . . ?
O32 Cr8 O34 91.77(10) . . ?
O35 Cr8 O32 86.70(9) . . ?
O35 Cr8 O34 87.43(9) . . ?
O35 Cr8 O37 96.90(8) . . ?
O37 Cr8 O32 87.53(9) . . ?
O37 Cr8 O34 175.56(8) . . ?
Cr2 F1 Cr1 125.02(8) . . ?
Cr2 F2 Cr3 124.58(8) . . ?
Cr3 F3 Cr4 124.35(7) . . ?
Cr4 F4 Cr5 124.49(7) . . ?
Cr6 F5 Cr5 124.25(7) . . ?
Cr6 F6 Cr7 123.54(8) . . ?
Cr7 F7 Cr8 123.88(7) . . ?
Cr1 F8 Cr8 124.95(7) . . ?
C1 O7 Cr1 134.97(18) . . ?
C1 O8 Cr2 133.8(2) . . ?
C6 O9 Cr1 132.96(19) . . ?
C6 O10 Cr2 134.7(2) . . ?
C11 O11 Cr2 134.7(2) . . ?
C11 O12 Cr3 135.0(2) . . ?
C19 O13 Cr2 133.76(19) . . ?
C19 O14 Cr3 135.60(19) . . ?
C27 O15 Cr3 134.0(2) . . ?
C27 O16 Cr4 136.06(19) . . ?
C35 O17 Cr3 135.0(2) . . ?
C35 O18 Cr4 134.3(2) . . ?
C43 O19 Cr4 134.75(19) . . ?
C43 O20 Cr5 133.56(19) . . ?
C51 O21 Cr4 133.52(19) . . ?
C51 O22 Cr5 132.70(19) . . ?
C56 O23 Cr5 131.4(2) . . ?
C56 O24 Cr6 135.2(2) . . ?
C61 O25 Cr5 135.96(18) . . ?
C61 O26 Cr6 130.73(19) . . ?
C66 O27 Cr6 129.82(19) . . ?
C66 O28 Cr7 133.7(2) . . ?
C71 O29 Cr6 135.33(19) . . ?
C71 O30 Cr7 128.99(18) . . ?
C76 O31 Cr7 131.0(2) . . ?
C76 O32 Cr8 134.18(18) . . ?
C84 O33 Cr7 135.05(19) . . ?
C84 O34 Cr8 129.6(2) . . ?
C92 O35 Cr8 133.18(18) . . ?
C92 O36 Cr1 133.93(17) . . ?
C97 O37 Cr8 130.75(18) . . ?
C97 O38 Cr1 130.92(16) . . ?
O7 C1 O8 125.5(3) . . ?
O7 C1 C2 117.3(3) . . ?
O8 C1 C2 117.1(3) . . ?
C1 C2 C3 106.5(9) . . ?
C1 C2 C5 102.6(5) . . ?
C1 C2 C5A 111.9(4) . . ?
C1 C2 C4A 100.2(4) . . ?
C3 C2 C5 105.8(10) . . ?
C4 C2 C1 115.3(6) . . ?
C4 C2 C3 110.4(12) . . ?
C4 C2 C5 115.5(7) . . ?
C5A C2 C4A 102.1(5) . . ?
C3A C2 C1 115.3(6) . . ?
C3A C2 C5A 115.3(6) . . ?
C3A C2 C4A 110.0(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 O10 126.1(3) . . ?
O9 C6 C7 117.0(3) . . ?
O10 C6 C7 116.9(3) . . ?
C8 C7 C6 112.8(4) . . ?
C8 C7 C10 113.5(5) . . ?
C9 C7 C6 108.4(4) . . ?
C9 C7 C8 109.2(5) . . ?
C9 C7 C10 106.1(6) . . ?
C10 C7 C6 106.6(4) . . ?
C8A C7 C6 108.9(10) . . ?
C8A C7 C9A 100.7(17) . . ?
C10A C7 C6 115.3(8) . . ?
C10A C7 C8A 118.2(15) . . ?
C10A C7 C9A 107.0(16) . . ?
C9A C7 C6 104.8(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 117.2(3) . . ?
O12 C11 O11 125.1(3) . . ?
O12 C11 C12 117.7(3) . . ?
C11 C12 C15 111.3(3) . . ?
C11 C12 C17 104.6(4) . . ?
C11 C12 C14 101.2(6) . . ?
C13 C12 C11 111.2(4) . . ?
C13 C12 C15 110.2(2) . . ?
C13 C12 C17 110.0(2) . . ?
C15 C12 C17 109.4(2) . . ?
C16 C12 C11 115.6(6) . . ?
C16 C12 C14 110.0(3) . . ?
C16 C12 C18 110.1(3) . . ?
C18 C12 C11 109.9(6) . . ?
C18 C12 C14 109.8(3) . . ?
O13 C19 O14 124.7(2) . . ?
O13 C19 C20 118.0(3) . . ?
O14 C19 C20 117.3(3) . . ?
C21 C20 C19 110.4(4) . . ?
C23 C20 C19 107.7(3) . . ?
C23 C20 C21 110.5(4) . . ?
C23 C20 C25 110.7(4) . . ?
C25 C20 C19 109.1(4) . . ?
C25 C20 C21 108.4(6) . . ?
C22 C20 C19 110.5(6) . . ?
C24 C20 C19 112.2(6) . . ?
C24 C20 C22 110.7(4) . . ?
C26 C20 C19 102.9(6) . . ?
C26 C20 C22 109.4(10) . . ?
C26 C20 C24 110.8(4) . . ?
O15 C27 C28 116.7(3) . . ?
O16 C27 O15 125.6(3) . . ?
O16 C27 C28 117.6(3) . . ?
C29 C28 C27 110.6(3) . . ?
C31 C28 C27 108.9(3) . . ?
C31 C28 C29 110.6(2) . . ?
C31 C28 C33 110.7(2) . . ?
C33 C28 C27 105.4(3) . . ?
C33 C28 C29 110.6(2) . . ?
C30 C28 C27 106.2(9) . . ?
C30 C28 C34 110.5(3) . . ?
C32 C28 C27 111.8(8) . . ?
C32 C28 C30 110.6(3) . . ?
C32 C28 C34 110.6(3) . . ?
C34 C28 C27 106.9(8) . . ?
O17 C35 C36 116.6(3) . . ?
O18 C35 O17 125.4(3) . . ?
O18 C35 C36 118.0(3) . . ?
C35 C36 C40 106.6(4) . . ?
C35 C36 C37 100.1(5) . . ?
C38 C36 C35 109.9(4) . . ?
C38 C36 C40 107.9(3) . . ?
C42 C36 C35 114.5(4) . . ?
C42 C36 C38 109.5(3) . . ?
C42 C36 C40 108.2(3) . . ?
C39 C36 C35 119.0(5) . . ?
C39 C36 C37 108.7(3) . . ?
C39 C36 C41 109.2(3) . . ?
C41 C36 C35 110.9(5) . . ?
C41 C36 C37 108.1(3) . . ?
O19 C43 O20 125.1(2) . . ?
O19 C43 C44 117.1(3) . . ?
O20 C43 C44 117.7(3) . . ?
C43 C44 C49 100.2(5) . . ?
C43 C44 C46 109.9(3) . . ?
C45 C44 C43 114.8(5) . . ?
C45 C44 C47 110.1(3) . . ?
C45 C44 C49 109.9(3) . . ?
C47 C44 C43 111.8(5) . . ?
C47 C44 C49 109.5(3) . . ?
C48 C44 C43 110.5(3) . . ?
C48 C44 C46 109.6(2) . . ?
C50 C44 C43 105.9(3) . . ?
C50 C44 C46 110.1(2) . . ?
C50 C44 C48 110.8(2) . . ?
O21 C51 C52 117.0(3) . . ?
O22 C51 O21 125.7(3) . . ?
O22 C51 C52 117.3(3) . . ?
C51 C52 C53 110.7(3) . . ?
C51 C52 C55 111.0(4) . . ?
C53 C52 C55 109.6(4) . . ?
C54 C52 C51 103.8(3) . . ?
C54 C52 C53 110.7(4) . . ?
C54 C52 C55 110.9(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.7(3) . . ?
O23 C56 C57 117.5(3) . . ?
O24 C56 C57 116.8(3) . . ?
C58 C57 C56 107.7(4) . . ?
C58 C57 C59 104.6(5) . . ?
C59 C57 C56 107.3(4) . . ?
C60 C57 C56 112.5(4) . . ?
C60 C57 C58 113.6(5) . . ?
C60 C57 C59 110.6(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.9(3) . . ?
O25 C61 C62 116.6(3) . . ?
O26 C61 C62 117.5(3) . . ?
C61 C62 C63 105.8(4) . . ?
C61 C62 C64 106.6(5) . . ?
C61 C62 C63A 104.0(6) . . ?
C61 C62 C65A 104.5(7) . . ?
C63 C62 C64 105.2(5) . . ?
C65 C62 C61 114.0(4) . . ?
C65 C62 C63 112.5(6) . . ?
C65 C62 C64 112.1(6) . . ?
C63A C62 C65A 103.1(9) . . ?
C64A C62 C61 117.7(8) . . ?
C64A C62 C63A 118.2(9) . . ?
C64A C62 C65A 107.6(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.8(3) . . ?
O27 C66 C67 116.0(3) . . ?
O28 C66 C67 118.2(3) . . ?
C66 C67 C68 107.2(3) . . ?
C66 C67 C69 110.8(3) . . ?
C66 C67 C70 108.1(3) . . ?
C68 C67 C69 110.4(4) . . ?
C70 C67 C68 109.2(4) . . ?
C70 C67 C69 111.1(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.1(3) . . ?
O29 C71 C72 118.0(3) . . ?
O30 C71 C72 116.8(3) . . ?
C71 C72 C73 105.2(3) . . ?
C74 C72 C71 111.7(3) . . ?
C74 C72 C73 109.9(4) . . ?
C75 C72 C71 109.9(3) . . ?
C75 C72 C73 108.0(4) . . ?
C75 C72 C74 111.9(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 116.6(3) . . ?
O32 C76 O31 125.8(3) . . ?
O32 C76 C77 117.6(3) . . ?
C76 C77 C78 111.1(4) . . ?
C76 C77 C80 104.5(4) . . ?
C76 C77 C83 100.9(6) . . ?
C78 C77 C80 109.6(2) . . ?
C82 C77 C76 111.4(4) . . ?
C82 C77 C78 110.2(2) . . ?
C82 C77 C80 109.9(2) . . ?
C79 C77 C76 113.1(6) . . ?
C79 C77 C81 110.2(3) . . ?
C79 C77 C83 110.0(3) . . ?
C81 C77 C76 112.5(6) . . ?
C81 C77 C83 109.8(3) . . ?
O33 C84 O34 126.4(3) . . ?
O33 C84 C85 116.8(3) . . ?
O34 C84 C85 116.7(3) . . ?
C84 C85 C86 108.5(4) . . ?
C84 C85 C90 105.8(5) . . ?
C84 C85 C87 102.2(6) . . ?
C84 C85 C89 108.1(6) . . ?
C84 C85 C91 118.2(6) . . ?
C88 C85 C84 114.3(4) . . ?
C88 C85 C86 109.4(3) . . ?
C88 C85 C90 109.8(3) . . ?
C90 C85 C86 108.8(3) . . ?
C87 C85 C89 109.1(3) . . ?
C91 C85 C87 109.4(3) . . ?
C91 C85 C89 109.4(3) . . ?
O35 C92 C93 117.0(2) . . ?
O36 C92 O35 125.5(2) . . ?
O36 C92 C93 117.5(3) . . ?
C94 C93 C92 105.0(2) . . ?
C94 C93 C95 110.7(3) . . ?
C94 C93 C96 109.7(3) . . ?
C95 C93 C92 111.3(3) . . ?
C96 C93 C92 110.4(3) . . ?
C96 C93 C95 109.7(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 124.3(2) . . ?
O37 C97 C98 117.6(3) . . ?
O38 C97 C98 118.0(3) . . ?
C97 C98 C99 104.1(2) . . ?
C97 C98 C101 111.5(3) . . ?
C100 C98 C97 111.4(3) . . ?
C100 C98 C99 110.4(3) . . ?
C100 C98 C101 110.3(4) . . ?
C101 C98 C99 109.0(3) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O3 S1 O4 116(2) . . ?
O6 S4 O74 118(2) . . ?
O2 S1A O1 111.8(18) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_vrf_PLAT260_lrepw106_5_240_00   
;
PROBLEM: Large Average Ueq of Residue Including S1 0.196 Check
RESPONSE:
SO2 molecules were disordered and modelled over 3 sites. 
The Sulphur atoms occupancy were refined and the adps were restrained 
with SIMU and RIGU commands. 
;
_vrf_PLAT601_lrepw106_5_240_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 195 Ang**3
RESPONSE: 
No sensible electrondensity were found in the void. 
;
# start Validation Reply Form
_vrf_PLAT910_lrepw106_5_240_00   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 56 Note
RESPONSE: 
Reduction of the beam stop mask did not yield siginificant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw106_2_240_00
_database_code_depnum_ccdc_archive 'CCDC 1920771'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.55(O2 S1)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.08 S0.54'
_chemical_formula_weight         2220.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8692(12)
_cell_length_b                   16.6217(3)
_cell_length_c                   44.8285(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.414(4)
_cell_angle_gamma                90
_cell_volume                     24188.4(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22028
_cell_measurement_temperature    249.9(5)
_cell_measurement_theta_max      26.3590
_cell_measurement_theta_min      3.4680
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9290
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            73346
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.387
_diffrn_ambient_temperature      249.9(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   1.00   12.21    --   17.70  36.00  87.00   25
  2  ω    -29.00 106.00   1.00   12.21    --   17.70  29.00   0.00  135
  3  ω    -68.00 -24.00   1.00   12.21    --   17.70  14.00-120.00   44
  4  ω    -12.00  49.00   1.00   12.21    --   17.70  14.00-120.00   61
  5  ω     64.00 107.00   1.00   12.21    --   17.70  14.00-120.00   43
  6  ω    -70.00 -44.00   1.00   12.21    --   17.70  29.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18490
_reflns_number_total             24464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24464
_refine_ls_number_restraints     1019
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+25.2943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 O74-O6
 2.4 with sigma of 0.02
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C32 \\sim C31 \\sim C30 \\sim C29 \\sim C34 \\sim C33: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57473(2) 0.51701(2) 0.66353(2) 0.03278(10) Uani 1 1 d . . . . .
Cr2 Cr 0.49816(2) 0.38620(2) 0.65887(2) 0.04049(11) Uani 1 1 d . . . . .
Cr3 Cr 0.48160(2) 0.19021(3) 0.63813(2) 0.04188(11) Uani 1 1 d . . . . .
Cr4 Cr 0.53017(2) 0.05186(2) 0.60893(2) 0.04023(11) Uani 1 1 d . . . . .
Cr5 Cr 0.61266(2) 0.04817(2) 0.58556(2) 0.03650(10) Uani 1 1 d . . . . .
Cr6 Cr 0.68805(2) 0.18098(2) 0.59035(2) 0.03831(11) Uani 1 1 d . . . . .
Cr7 Cr 0.69776(2) 0.38076(2) 0.60367(2) 0.03568(10) Uani 1 1 d . . . . .
Cr8 Cr 0.65898(2) 0.51335(2) 0.64209(2) 0.03412(10) Uani 1 1 d . . . . .
F1 F 0.53995(4) 0.42685(8) 0.64489(3) 0.0369(3) Uani 1 1 d . . . . .
F2 F 0.51687(4) 0.27974(8) 0.65571(3) 0.0381(3) Uani 1 1 d . . . . .
F3 F 0.51465(4) 0.16043(8) 0.61392(3) 0.0370(3) Uani 1 1 d . . . . .
F4 F 0.58468(4) 0.08465(8) 0.61296(3) 0.0381(3) Uani 1 1 d . . . . .
F5 F 0.63234(4) 0.15516(8) 0.58430(3) 0.0364(3) Uani 1 1 d . . . . .
F6 F 0.68431(4) 0.27508(8) 0.61364(3) 0.0386(3) Uani 1 1 d . . . . .
F7 F 0.65383(4) 0.42229(8) 0.61472(3) 0.0355(3) Uani 1 1 d . . . . .
F8 F 0.62085(4) 0.46363(8) 0.65846(3) 0.0352(3) Uani 1 1 d . . . . .
O7 O 0.52956(6) 0.57841(11) 0.66801(5) 0.0488(5) Uani 1 1 d . . . . .
O8 O 0.47753(7) 0.49431(12) 0.66152(7) 0.0658(7) Uani 1 1 d . . . . .
O9 O 0.58916(6) 0.46917(12) 0.70627(4) 0.0465(5) Uani 1 1 d . . . . .
O10 O 0.53599(7) 0.39032(12) 0.70365(5) 0.0516(5) Uani 1 1 d . . . . .
O11 O 0.45570(7) 0.34671(13) 0.67411(6) 0.0629(6) Uani 1 1 d . . . . .
O12 O 0.44760(8) 0.21736(14) 0.66311(7) 0.0720(7) Uani 1 1 d . . . . .
O13 O 0.45884(6) 0.38286(12) 0.61436(6) 0.0615(6) Uani 1 1 d . . . . .
O14 O 0.44577(6) 0.25433(13) 0.60221(5) 0.0594(6) Uani 1 1 d . . . . .
O15 O 0.44342(7) 0.10075(14) 0.62144(7) 0.0761(8) Uani 1 1 d . . . . .
O16 O 0.47561(8) 0.01083(13) 0.60346(7) 0.0673(7) Uani 1 1 d . . . . .
O17 O 0.51531(8) 0.12333(13) 0.67392(5) 0.0618(6) Uani 1 1 d . . . . .
O18 O 0.54898(8) 0.03555(14) 0.65529(5) 0.0608(6) Uani 1 1 d . . . . .
O19 O 0.54420(8) -0.06025(11) 0.60557(6) 0.0660(7) Uani 1 1 d . . . . .
O20 O 0.59514(7) -0.06282(11) 0.58714(5) 0.0531(5) Uani 1 1 d . . . . .
O21 O 0.51055(6) 0.07227(13) 0.56295(5) 0.0518(5) Uani 1 1 d . . . . .
O22 O 0.56455(6) 0.07618(12) 0.54782(4) 0.0472(5) Uani 1 1 d . . . . .
O23 O 0.63947(7) 0.00817(12) 0.55685(5) 0.0542(5) Uani 1 1 d . . . . .
O24 O 0.69478(7) 0.08603(12) 0.56696(6) 0.0568(5) Uani 1 1 d . . . . .
O25 O 0.66172(6) 0.02219(11) 0.62317(5) 0.0497(5) Uani 1 1 d . . . . .
O26 O 0.70846(6) 0.11937(12) 0.63016(5) 0.0527(5) Uani 1 1 d . . . . .
O27 O 0.74513(6) 0.20730(12) 0.59699(6) 0.0550(5) Uani 1 1 d . . . . .
O28 O 0.74425(6) 0.34139(12) 0.59321(5) 0.0495(5) Uani 1 1 d . . . . .
O29 O 0.66844(6) 0.23901(11) 0.54922(4) 0.0461(5) Uani 1 1 d . . . . .
O30 O 0.66066(6) 0.36832(11) 0.55904(4) 0.0477(5) Uani 1 1 d . . . . .
O31 O 0.71135(7) 0.48798(12) 0.59227(5) 0.0542(5) Uani 1 1 d . . . . .
O32 O 0.69615(6) 0.57032(12) 0.62559(5) 0.0522(5) Uani 1 1 d . . . . .
O33 O 0.73615(6) 0.39251(12) 0.64792(5) 0.0488(5) Uani 1 1 d . . . . .
O34 O 0.70524(6) 0.46165(13) 0.67571(5) 0.0531(5) Uani 1 1 d . . . . .
O35 O 0.66602(6) 0.60401(11) 0.67131(5) 0.0470(5) Uani 1 1 d . . . . .
O36 O 0.61019(6) 0.60752(11) 0.68453(5) 0.0432(4) Uani 1 1 d . . . . .
O37 O 0.61312(6) 0.55843(10) 0.60615(4) 0.0403(4) Uani 1 1 d . . . . .
O38 O 0.55750(5) 0.55756(11) 0.61945(4) 0.0401(4) Uani 1 1 d . . . . .
C1 C 0.49334(9) 0.56292(17) 0.66508(7) 0.0452(7) Uani 1 1 d . . . . .
C2 C 0.46568(11) 0.6340(2) 0.66520(11) 0.0731(10) Uani 1 1 d D U . . .
C3 C 0.4255(6) 0.5967(14) 0.6672(6) 0.083(3) Uani 0.364(8) 1 d D U P A 1
H3A H 0.4326 0.5602 0.6853 0.125 Uiso 0.364(8) 1 calc R . P A 1
H3B H 0.4080 0.6393 0.6699 0.125 Uiso 0.364(8) 1 calc R . P A 1
H3C H 0.4109 0.5674 0.6476 0.125 Uiso 0.364(8) 1 calc R . P A 1
C4 C 0.4574(5) 0.6894(8) 0.6386(4) 0.0912(19) Uani 0.364(8) 1 d D U P A 1
H4A H 0.4397 0.7324 0.6406 0.137 Uiso 0.364(8) 1 calc R . P A 1
H4B H 0.4831 0.7119 0.6387 0.137 Uiso 0.364(8) 1 calc R . P A 1
H4C H 0.4438 0.6609 0.6186 0.137 Uiso 0.364(8) 1 calc R . P A 1
C5 C 0.4897(4) 0.6754(8) 0.6995(3) 0.094(2) Uani 0.364(8) 1 d D U P A 1
H5A H 0.4944 0.6357 0.7164 0.141 Uiso 0.364(8) 1 calc R . P A 1
H5B H 0.5160 0.6962 0.7001 0.141 Uiso 0.364(8) 1 calc R . P A 1
H5C H 0.4733 0.7191 0.7028 0.141 Uiso 0.364(8) 1 calc R . P A 1
C6 C 0.57081(9) 0.42126(17) 0.71807(7) 0.0443(6) Uani 1 1 d . . . . .
C7 C 0.59256(13) 0.3996(3) 0.75342(8) 0.0776(10) Uani 1 1 d D U . . .
C8 C 0.5665(2) 0.3462(5) 0.76582(14) 0.107(2) Uani 0.798(6) 1 d D U P B 1
H8A H 0.5405 0.3728 0.7627 0.161 Uiso 0.798(6) 1 calc R . P B 1
H8B H 0.5611 0.2956 0.7542 0.161 Uiso 0.798(6) 1 calc R . P B 1
H8C H 0.5810 0.3359 0.7885 0.161 Uiso 0.798(6) 1 calc R . P B 1
C9 C 0.6021(3) 0.4770(4) 0.77274(14) 0.123(3) Uani 0.798(6) 1 d D U P B 1
H9A H 0.6188 0.5116 0.7650 0.184 Uiso 0.798(6) 1 calc R . P B 1
H9B H 0.5766 0.5043 0.7704 0.184 Uiso 0.798(6) 1 calc R . P B 1
H9C H 0.6170 0.4646 0.7952 0.184 Uiso 0.798(6) 1 calc R . P B 1
C10 C 0.6339(2) 0.3630(5) 0.75721(16) 0.123(2) Uani 0.798(6) 1 d D U P B 1
H10A H 0.6490 0.3999 0.7489 0.184 Uiso 0.798(6) 1 calc R . P B 1
H10B H 0.6494 0.3530 0.7797 0.184 Uiso 0.798(6) 1 calc R . P B 1
H10C H 0.6296 0.3127 0.7455 0.184 Uiso 0.798(6) 1 calc R . P B 1
C11 C 0.44028(9) 0.27970(19) 0.67504(7) 0.0487(7) Uani 1 1 d D . . . .
C12 C 0.41105(10) 0.2739(2) 0.69307(9) 0.0778(11) Uani 1 1 d D U . . .
C19 C 0.43943(8) 0.32783(19) 0.59648(7) 0.0478(7) Uani 1 1 d D . . . .
C20 C 0.40418(9) 0.3511(2) 0.56569(7) 0.0752(10) Uani 1 1 d D U . . .
C27 C 0.44580(9) 0.03480(18) 0.60941(7) 0.0495(7) Uani 1 1 d D . . . .
C28 C 0.40967(10) -0.02238(18) 0.60289(8) 0.0802(11) Uani 1 1 d D U . . .
C35 C 0.54005(10) 0.06645(18) 0.67729(7) 0.0499(7) Uani 1 1 d D . . . .
C36 C 0.55909(12) 0.0309(2) 0.71052(7) 0.0990(13) Uani 1 1 d D U . . .
C43 C 0.57174(10) -0.09544(14) 0.59900(7) 0.0483(7) Uani 1 1 d D . . . .
C44 C 0.57745(9) -0.18507(13) 0.60622(7) 0.0669(9) Uani 1 1 d D U . . .
C51 C 0.52783(9) 0.09103(15) 0.54400(6) 0.0418(6) Uani 1 1 d . . . . .
C52 C 0.50302(12) 0.1395(2) 0.51445(8) 0.0726(11) Uani 1 1 d . . . . .
C53 C 0.51715(18) 0.1214(3) 0.48663(9) 0.1148(19) Uani 1 1 d . . . . .
H53A H 0.5080 0.0681 0.4783 0.172 Uiso 1 1 calc GR . . . .
H53B H 0.5470 0.1239 0.4941 0.172 Uiso 1 1 calc DGR . . . .
H53C H 0.5055 0.1609 0.4698 0.172 Uiso 1 1 calc GR . . . .
C54 C 0.5123(2) 0.2267(2) 0.52535(13) 0.131(2) Uani 1 1 d . . . . .
H54A H 0.5049 0.2359 0.5439 0.196 Uiso 1 1 calc GR . . . .
H54B H 0.4965 0.2624 0.5081 0.196 Uiso 1 1 calc GR . . . .
H54C H 0.5415 0.2372 0.5309 0.196 Uiso 1 1 calc GR . . . .
C55 C 0.45674(14) 0.1211(4) 0.50463(13) 0.125(2) Uani 1 1 d . . . . .
H55A H 0.4520 0.0642 0.5000 0.187 Uiso 1 1 calc GR . . . .
H55B H 0.4413 0.1521 0.4857 0.187 Uiso 1 1 calc GR . . . .
H55C H 0.4478 0.1355 0.5220 0.187 Uiso 1 1 calc GR . . . .
C56 C 0.67283(10) 0.02631(17) 0.55428(7) 0.0482(7) Uani 1 1 d . . . . .
C57 C 0.68878(13) -0.0289(2) 0.53417(11) 0.0777(11) Uani 1 1 d . U . . .
C58 C 0.7307(2) -0.0577(4) 0.55517(17) 0.162(3) Uani 1 1 d . U . . .
H58A H 0.7469 -0.0125 0.5668 0.243 Uiso 1 1 calc GR . . . .
H58B H 0.7443 -0.0821 0.5420 0.243 Uiso 1 1 calc GR . . . .
H58C H 0.7280 -0.0971 0.5703 0.243 Uiso 1 1 calc GR . . . .
C59 C 0.6969(2) 0.0223(4) 0.50909(15) 0.139(2) Uani 1 1 d . U . . .
H59A H 0.7028 -0.0123 0.4939 0.208 Uiso 1 1 calc GR . . . .
H59B H 0.7203 0.0571 0.5194 0.208 Uiso 1 1 calc GR . . . .
H59C H 0.6728 0.0548 0.4980 0.208 Uiso 1 1 calc GR . . . .
C60 C 0.65963(19) -0.0936(4) 0.51871(17) 0.151(2) Uani 1 1 d . U . . .
H60A H 0.6540 -0.1248 0.5349 0.227 Uiso 1 1 calc GR . . . .
H60B H 0.6715 -0.1283 0.5069 0.227 Uiso 1 1 calc GR . . . .
H60C H 0.6342 -0.0705 0.5040 0.227 Uiso 1 1 calc GR . . . .
C61 C 0.69559(9) 0.05525(17) 0.63821(7) 0.0468(7) Uani 1 1 d . . . . .
C62 C 0.72402(12) 0.0121(2) 0.66818(9) 0.0749(10) Uani 1 1 d D U . . .
C63 C 0.7348(3) -0.0694(5) 0.65635(17) 0.101(2) Uani 0.667(9) 1 d D U P C 1
H63A H 0.7096 -0.0981 0.6444 0.152 Uiso 0.667(9) 1 calc R . P C 1
H63B H 0.7502 -0.0597 0.6426 0.152 Uiso 0.667(9) 1 calc R . P C 1
H63C H 0.7513 -0.1014 0.6746 0.152 Uiso 0.667(9) 1 calc R . P C 1
C64 C 0.6972(3) -0.0102(5) 0.6882(2) 0.088(2) Uani 0.667(9) 1 d D U P C 1
H64A H 0.6734 -0.0408 0.6750 0.133 Uiso 0.667(9) 1 calc R . P C 1
H64B H 0.7134 -0.0422 0.7066 0.133 Uiso 0.667(9) 1 calc R . P C 1
H64C H 0.6882 0.0387 0.6955 0.133 Uiso 0.667(9) 1 calc R . P C 1
C65 C 0.7610(2) 0.0589(6) 0.6865(2) 0.102(2) Uani 0.667(9) 1 d D U P C 1
H65A H 0.7778 0.0284 0.7052 0.153 Uiso 0.667(9) 1 calc R . P C 1
H65B H 0.7769 0.0698 0.6731 0.153 Uiso 0.667(9) 1 calc R . P C 1
H65C H 0.7528 0.1093 0.6933 0.153 Uiso 0.667(9) 1 calc R . P C 1
C66 C 0.76115(9) 0.27364(18) 0.59519(7) 0.0474(7) Uani 1 1 d . . . . .
C67 C 0.80494(11) 0.2706(2) 0.59537(11) 0.0717(10) Uani 1 1 d . . . . .
C68 C 0.83239(12) 0.2331(3) 0.62713(13) 0.1046(17) Uani 1 1 d . . . . .
H68A H 0.8312 0.2657 0.6447 0.157 Uiso 1 1 calc GR . . . .
H68B H 0.8606 0.2308 0.6280 0.157 Uiso 1 1 calc GR . . . .
H68C H 0.8228 0.1792 0.6288 0.157 Uiso 1 1 calc GR . . . .
C69 C 0.82031(14) 0.3551(3) 0.59195(16) 0.1119(19) Uani 1 1 d . . . . .
H69A H 0.8023 0.3789 0.5720 0.168 Uiso 1 1 calc GR . . . .
H69B H 0.8481 0.3518 0.5919 0.168 Uiso 1 1 calc GR . . . .
H69C H 0.8203 0.3883 0.6098 0.168 Uiso 1 1 calc GR . . . .
C70 C 0.80451(17) 0.2166(3) 0.56772(15) 0.123(2) Uani 1 1 d . . . . .
H70A H 0.7857 0.2386 0.5477 0.184 Uiso 1 1 calc GR . . . .
H70B H 0.7955 0.1630 0.5708 0.184 Uiso 1 1 calc GR . . . .
H70C H 0.8320 0.2138 0.5671 0.184 Uiso 1 1 calc GR . . . .
C71 C 0.65666(9) 0.30935(17) 0.54047(6) 0.0421(6) Uani 1 1 d . . . . .
C72 C 0.63780(12) 0.3263(2) 0.50474(7) 0.0644(9) Uani 1 1 d . U . . .
C73 C 0.6705(2) 0.3740(4) 0.49704(12) 0.1252(19) Uani 1 1 d . U . . .
H73A H 0.6763 0.4236 0.5093 0.188 Uiso 1 1 calc GR . . . .
H73B H 0.6604 0.3864 0.4743 0.188 Uiso 1 1 calc GR . . . .
H73C H 0.6955 0.3423 0.5026 0.188 Uiso 1 1 calc GR . . . .
C74 C 0.62788(17) 0.2492(3) 0.48518(9) 0.1059(16) Uani 1 1 d . U . . .
H74A H 0.6524 0.2159 0.4910 0.159 Uiso 1 1 calc GR . . . .
H74B H 0.6186 0.2623 0.4626 0.159 Uiso 1 1 calc GR . . . .
H74C H 0.6063 0.2203 0.4895 0.159 Uiso 1 1 calc GR . . . .
C75 C 0.60040(18) 0.3787(4) 0.49763(11) 0.136(2) Uani 1 1 d . U . . .
H75A H 0.5805 0.3519 0.5047 0.204 Uiso 1 1 calc GR . . . .
H75B H 0.5882 0.3886 0.4748 0.204 Uiso 1 1 calc GR . . . .
H75C H 0.6083 0.4295 0.5089 0.204 Uiso 1 1 calc GR . . . .
C76 C 0.71048(9) 0.55579(17) 0.60438(8) 0.0492(7) Uani 1 1 d D . . . .
C77 C 0.72804(13) 0.62621(18) 0.59161(10) 0.0874(13) Uani 1 1 d D U . . .
C84 C 0.73333(9) 0.4179(2) 0.67329(7) 0.0564(8) Uani 1 1 d D . . . .
C85 C 0.76826(14) 0.3967(3) 0.70445(10) 0.150(2) Uani 1 1 d D U . . .
C92 C 0.64635(8) 0.62778(14) 0.68828(6) 0.0366(6) Uani 1 1 d . . . . .
C93 C 0.66914(9) 0.68275(17) 0.71641(7) 0.0464(7) Uani 1 1 d . . . . .
C94 C 0.69236(15) 0.6261(3) 0.74362(9) 0.0946(15) Uani 1 1 d . . . . .
H94A H 0.7071 0.6571 0.7627 0.142 Uiso 1 1 calc GR . . . .
H94B H 0.7118 0.5945 0.7376 0.142 Uiso 1 1 calc GR . . . .
H94C H 0.6730 0.5904 0.7479 0.142 Uiso 1 1 calc GR . . . .
C95 C 0.63923(13) 0.7351(3) 0.72545(10) 0.0875(13) Uani 1 1 d . . . . .
H95A H 0.6258 0.7726 0.7082 0.131 Uiso 1 1 calc GR . . . .
H95B H 0.6542 0.7647 0.7449 0.131 Uiso 1 1 calc GR . . . .
H95C H 0.6186 0.7013 0.7290 0.131 Uiso 1 1 calc GR . . . .
C96 C 0.69971(12) 0.7358(2) 0.70839(9) 0.0717(11) Uani 1 1 d . . . . .
H96A H 0.7191 0.7022 0.7032 0.107 Uiso 1 1 calc GR . . . .
H96B H 0.7145 0.7692 0.7267 0.107 Uiso 1 1 calc GR . . . .
H96C H 0.6850 0.7697 0.6902 0.107 Uiso 1 1 calc GR . . . .
C97 C 0.57487(8) 0.55368(14) 0.59926(6) 0.0365(6) Uani 1 1 d . . . . .
C98 C 0.54808(10) 0.53712(18) 0.56433(7) 0.0553(8) Uani 1 1 d . . . . .
C99 C 0.54544(13) 0.4447(2) 0.56231(9) 0.0801(12) Uani 1 1 d . . . . .
H99A H 0.5729 0.4224 0.5676 0.120 Uiso 1 1 calc GR . . . .
H99B H 0.5283 0.4287 0.5407 0.120 Uiso 1 1 calc GR . . . .
H99C H 0.5335 0.4246 0.5773 0.120 Uiso 1 1 calc GR . . . .
C100 C 0.50528(13) 0.5733(3) 0.55583(10) 0.1017(17) Uani 1 1 d . . . . .
H10D H 0.4926 0.5521 0.5702 0.153 Uiso 1 1 calc GR . . . .
H10E H 0.4885 0.5596 0.5339 0.153 Uiso 1 1 calc GR . . . .
H10F H 0.5075 0.6314 0.5580 0.153 Uiso 1 1 calc GR . . . .
C101 C 0.56834(17) 0.5677(3) 0.54148(8) 0.1019(17) Uani 1 1 d . . . . .
H10G H 0.5690 0.6261 0.5419 0.153 Uiso 1 1 calc GR . . . .
H10H H 0.5527 0.5494 0.5199 0.153 Uiso 1 1 calc GR . . . .
H10I H 0.5962 0.5472 0.5481 0.153 Uiso 1 1 calc GR . . . .
C13 C 0.3786(2) 0.2097(4) 0.6790(2) 0.133(4) Uani 0.711(8) 1 d D U P D 1
H13A H 0.3605 0.2075 0.6910 0.200 Uiso 0.711(8) 1 calc R . P D 1
H13B H 0.3627 0.2226 0.6568 0.200 Uiso 0.711(8) 1 calc R . P D 1
H13C H 0.3919 0.1579 0.6801 0.200 Uiso 0.711(8) 1 calc R . P D 1
C15 C 0.3906(2) 0.3541(3) 0.6937(2) 0.115(3) Uani 0.711(8) 1 d D U P D 1
H15A H 0.4115 0.3948 0.7028 0.173 Uiso 0.711(8) 1 calc R . P D 1
H15B H 0.3733 0.3693 0.6721 0.173 Uiso 0.711(8) 1 calc R . P D 1
H15C H 0.3737 0.3494 0.7068 0.173 Uiso 0.711(8) 1 calc R . P D 1
C17 C 0.4382(2) 0.2508(6) 0.72701(13) 0.155(4) Uani 0.711(8) 1 d D U P D 1
H17A H 0.4590 0.2920 0.7359 0.232 Uiso 0.711(8) 1 calc R . P D 1
H17B H 0.4215 0.2457 0.7401 0.232 Uiso 0.711(8) 1 calc R . P D 1
H17C H 0.4516 0.1998 0.7267 0.232 Uiso 0.711(8) 1 calc R . P D 1
C21 C 0.3740(3) 0.2814(5) 0.5540(2) 0.164(5) Uani 0.697(8) 1 d D U P E 1
H21A H 0.3623 0.2688 0.5701 0.246 Uiso 0.697(8) 1 calc R . P E 1
H21B H 0.3520 0.2964 0.5342 0.246 Uiso 0.697(8) 1 calc R . P E 1
H21C H 0.3883 0.2346 0.5503 0.246 Uiso 0.697(8) 1 calc R . P E 1
C23 C 0.4232(2) 0.3729(6) 0.54111(14) 0.137(4) Uani 0.697(8) 1 d D U P E 1
H23A H 0.4423 0.4173 0.5491 0.206 Uiso 0.697(8) 1 calc R . P E 1
H23B H 0.4379 0.3268 0.5373 0.206 Uiso 0.697(8) 1 calc R . P E 1
H23C H 0.4016 0.3886 0.5212 0.206 Uiso 0.697(8) 1 calc R . P E 1
C25 C 0.3812(3) 0.4224(6) 0.57263(18) 0.150(4) Uani 0.697(8) 1 d D U P E 1
H25A H 0.3694 0.4068 0.5883 0.226 Uiso 0.697(8) 1 calc R . P E 1
H25B H 0.4002 0.4667 0.5810 0.226 Uiso 0.697(8) 1 calc R . P E 1
H25C H 0.3594 0.4390 0.5530 0.226 Uiso 0.697(8) 1 calc R . P E 1
C29 C 0.41118(18) -0.0885(3) 0.57999(15) 0.131(3) Uani 0.838(6) 1 d D U P F 1
H29A H 0.4079 -0.0651 0.5594 0.197 Uiso 0.838(6) 1 calc R . P F 1
H29B H 0.4375 -0.1160 0.5886 0.197 Uiso 0.838(6) 1 calc R . P F 1
H29C H 0.3891 -0.1266 0.5774 0.197 Uiso 0.838(6) 1 calc R . P F 1
C31 C 0.36966(14) 0.0245(3) 0.58917(17) 0.133(3) Uani 0.838(6) 1 d D U P F 1
H31A H 0.3670 0.0463 0.5684 0.199 Uiso 0.838(6) 1 calc R . P F 1
H31B H 0.3466 -0.0111 0.5867 0.199 Uiso 0.838(6) 1 calc R . P F 1
H31C H 0.3698 0.0681 0.6036 0.199 Uiso 0.838(6) 1 calc R . P F 1
C33 C 0.4147(2) -0.0574(4) 0.63538(13) 0.155(3) Uani 0.838(6) 1 d D U P F 1
H33A H 0.4137 -0.0144 0.6497 0.232 Uiso 0.838(6) 1 calc R . P F 1
H33B H 0.3926 -0.0953 0.6330 0.232 Uiso 0.838(6) 1 calc R . P F 1
H33C H 0.4410 -0.0848 0.6442 0.232 Uiso 0.838(6) 1 calc R . P F 1
C38 C 0.52573(19) 0.0002(5) 0.72163(17) 0.116(2) Uani 0.637(6) 1 d D U P G 1
H38A H 0.5062 0.0430 0.7200 0.174 Uiso 0.637(6) 1 calc R . P G 1
H38B H 0.5116 -0.0446 0.7083 0.174 Uiso 0.637(6) 1 calc R . P G 1
H38C H 0.5380 -0.0174 0.7437 0.174 Uiso 0.637(6) 1 calc R . P G 1
C40 C 0.5816(2) 0.0983(4) 0.73291(17) 0.122(2) Uani 0.637(6) 1 d D U P G 1
H40A H 0.5625 0.1418 0.7317 0.183 Uiso 0.637(6) 1 calc R . P G 1
H40B H 0.5929 0.0781 0.7547 0.183 Uiso 0.637(6) 1 calc R . P G 1
H40C H 0.6038 0.1180 0.7267 0.183 Uiso 0.637(6) 1 calc R . P G 1
C42 C 0.5896(2) -0.0357(4) 0.71302(17) 0.117(2) Uani 0.637(6) 1 d D U P G 1
H42A H 0.6110 -0.0160 0.7059 0.175 Uiso 0.637(6) 1 calc R . P G 1
H42B H 0.6018 -0.0533 0.7351 0.175 Uiso 0.637(6) 1 calc R . P G 1
H42C H 0.5755 -0.0805 0.6997 0.175 Uiso 0.637(6) 1 calc R . P G 1
C45 C 0.6133(3) -0.2231(7) 0.5997(3) 0.078(3) Uani 0.274(9) 1 d D U P H 1
H45A H 0.6382 -0.1928 0.6108 0.117 Uiso 0.274(9) 1 calc R . P H 1
H45B H 0.6169 -0.2781 0.6074 0.117 Uiso 0.274(9) 1 calc R . P H 1
H45C H 0.6076 -0.2225 0.5769 0.117 Uiso 0.274(9) 1 calc R . P H 1
C47 C 0.5381(2) -0.2320(6) 0.5890(3) 0.071(3) Uani 0.274(9) 1 d D U P H 1
H47A H 0.5154 -0.2073 0.5933 0.107 Uiso 0.274(9) 1 calc R . P H 1
H47B H 0.5322 -0.2315 0.5662 0.107 Uiso 0.274(9) 1 calc DR . P H 1
H47C H 0.5415 -0.2871 0.5967 0.107 Uiso 0.274(9) 1 calc R . P H 1
C49 C 0.5863(5) -0.1851(7) 0.64209(11) 0.073(3) Uani 0.274(9) 1 d D U P H 1
H49A H 0.5633 -0.1608 0.6461 0.109 Uiso 0.274(9) 1 calc R . P H 1
H49B H 0.5900 -0.2401 0.6500 0.109 Uiso 0.274(9) 1 calc R . P H 1
H49C H 0.6111 -0.1546 0.6531 0.109 Uiso 0.274(9) 1 calc R . P H 1
C78 C 0.7402(3) 0.6950(4) 0.61584(17) 0.128(2) Uani 0.675(6) 1 d D U P I 1
H78A H 0.7166 0.7111 0.6209 0.191 Uiso 0.675(6) 1 calc R . P I 1
H78B H 0.7621 0.6773 0.6352 0.191 Uiso 0.675(6) 1 calc R . P I 1
H78C H 0.7497 0.7404 0.6068 0.191 Uiso 0.675(6) 1 calc R . P I 1
C80 C 0.6927(2) 0.6530(4) 0.56133(17) 0.136(2) Uani 0.675(6) 1 d D U P I 1
H80A H 0.6695 0.6696 0.5669 0.203 Uiso 0.675(6) 1 calc R . P I 1
H80B H 0.7017 0.6977 0.5516 0.203 Uiso 0.675(6) 1 calc R . P I 1
H80C H 0.6845 0.6086 0.5463 0.203 Uiso 0.675(6) 1 calc R . P I 1
C82 C 0.7648(2) 0.5999(4) 0.5833(2) 0.126(2) Uani 0.675(6) 1 d D U P I 1
H82A H 0.7754 0.6456 0.5752 0.189 Uiso 0.675(6) 1 calc R . P I 1
H82B H 0.7862 0.5789 0.6023 0.189 Uiso 0.675(6) 1 calc R . P I 1
H82C H 0.7562 0.5583 0.5670 0.189 Uiso 0.675(6) 1 calc R . P I 1
C86 C 0.7881(2) 0.4749(4) 0.72054(19) 0.157(3) Uani 0.647(5) 1 d D U P J 1
H86A H 0.7673 0.5094 0.7234 0.235 Uiso 0.647(5) 1 calc R . P J 1
H86B H 0.8091 0.4630 0.7413 0.235 Uiso 0.647(5) 1 calc R . P J 1
H86C H 0.8007 0.5019 0.7072 0.235 Uiso 0.647(5) 1 calc R . P J 1
C88 C 0.8010(2) 0.3426(5) 0.70005(18) 0.153(3) Uani 0.647(5) 1 d D U P J 1
H88A H 0.8222 0.3315 0.7208 0.229 Uiso 0.647(5) 1 calc R . P J 1
H88B H 0.7884 0.2924 0.6902 0.229 Uiso 0.647(5) 1 calc R . P J 1
H88C H 0.8132 0.3692 0.6864 0.229 Uiso 0.647(5) 1 calc R . P J 1
C90 C 0.7488(2) 0.3549(6) 0.72571(19) 0.160(3) Uani 0.647(5) 1 d D U P J 1
H90A H 0.7280 0.3897 0.7285 0.240 Uiso 0.647(5) 1 calc R . P J 1
H90B H 0.7362 0.3049 0.7157 0.240 Uiso 0.647(5) 1 calc R . P J 1
H90C H 0.7699 0.3437 0.7465 0.240 Uiso 0.647(5) 1 calc R . P J 1
C14 C 0.3705(3) 0.2994(12) 0.6676(3) 0.139(7) Uani 0.289(8) 1 d D U P D 2
H14A H 0.3644 0.2649 0.6490 0.208 Uiso 0.289(8) 1 calc R . P D 2
H14B H 0.3486 0.2948 0.6760 0.208 Uiso 0.289(8) 1 calc R . P D 2
H14C H 0.3725 0.3548 0.6615 0.208 Uiso 0.289(8) 1 calc R . P D 2
C16 C 0.4208(6) 0.3275(8) 0.7223(3) 0.125(7) Uani 0.289(8) 1 d D U P D 2
H16A H 0.4226 0.3829 0.7162 0.188 Uiso 0.289(8) 1 calc R . P D 2
H16B H 0.3991 0.3225 0.7309 0.188 Uiso 0.289(8) 1 calc R . P D 2
H16C H 0.4468 0.3112 0.7384 0.188 Uiso 0.289(8) 1 calc R . P D 2
C18 C 0.4081(5) 0.1870(4) 0.7024(4) 0.103(5) Uani 0.289(8) 1 d D U P D 2
H18A H 0.4019 0.1529 0.6836 0.154 Uiso 0.289(8) 1 calc R . P D 2
H18B H 0.4341 0.1705 0.7185 0.154 Uiso 0.289(8) 1 calc R . P D 2
H18C H 0.3864 0.1819 0.7110 0.154 Uiso 0.289(8) 1 calc R . P D 2
C22 C 0.3984(6) 0.2877(7) 0.5398(2) 0.101(4) Uani 0.303(8) 1 d D U P E 2
H22A H 0.3950 0.2353 0.5480 0.151 Uiso 0.303(8) 1 calc R . P E 2
H22B H 0.3741 0.3005 0.5212 0.151 Uiso 0.303(8) 1 calc R . P E 2
H22C H 0.4224 0.2870 0.5338 0.151 Uiso 0.303(8) 1 calc R . P E 2
C24 C 0.4097(5) 0.4347(5) 0.5540(3) 0.113(5) Uani 0.303(8) 1 d D U P E 2
H24A H 0.4337 0.4351 0.5479 0.169 Uiso 0.303(8) 1 calc R . P E 2
H24B H 0.3855 0.4489 0.5356 0.169 Uiso 0.303(8) 1 calc R . P E 2
H24C H 0.4135 0.4735 0.5710 0.169 Uiso 0.303(8) 1 calc R . P E 2
C26 C 0.3668(3) 0.3473(12) 0.5755(4) 0.101(4) Uani 0.303(8) 1 d D U P E 2
H26A H 0.3641 0.2933 0.5828 0.151 Uiso 0.303(8) 1 calc R . P E 2
H26B H 0.3702 0.3853 0.5927 0.151 Uiso 0.303(8) 1 calc R . P E 2
H26C H 0.3422 0.3607 0.5573 0.151 Uiso 0.303(8) 1 calc R . P E 2
C30 C 0.3881(6) -0.0237(15) 0.56672(12) 0.104(5) Uani 0.162(6) 1 d D U P F 2
H30A H 0.3770 0.0292 0.5593 0.156 Uiso 0.162(6) 1 calc R . P F 2
H30B H 0.4077 -0.0384 0.5569 0.156 Uiso 0.162(6) 1 calc R . P F 2
H30C H 0.3659 -0.0628 0.5609 0.156 Uiso 0.162(6) 1 calc R . P F 2
C32 C 0.3802(5) 0.0044(12) 0.6188(5) 0.091(5) Uani 0.162(6) 1 d D U P F 2
H32A H 0.3944 0.0049 0.6419 0.136 Uiso 0.162(6) 1 calc R . P F 2
H32B H 0.3701 0.0580 0.6115 0.136 Uiso 0.162(6) 1 calc R . P F 2
H32C H 0.3571 -0.0327 0.6133 0.136 Uiso 0.162(6) 1 calc R . P F 2
C34 C 0.4275(6) -0.1046(6) 0.6151(6) 0.095(5) Uani 0.162(6) 1 d D U P F 2
H34A H 0.4411 -0.1027 0.6383 0.143 Uiso 0.162(6) 1 calc R . P F 2
H34B H 0.4054 -0.1440 0.6095 0.143 Uiso 0.162(6) 1 calc R . P F 2
H34C H 0.4472 -0.1196 0.6055 0.143 Uiso 0.162(6) 1 calc R . P F 2
C37 C 0.5359(4) -0.0480(5) 0.7053(3) 0.110(3) Uani 0.363(6) 1 d D U P G 2
H37A H 0.5065 -0.0375 0.6967 0.164 Uiso 0.363(6) 1 calc GR . P G 2
H37B H 0.5431 -0.0762 0.7256 0.164 Uiso 0.363(6) 1 calc GR . P G 2
H37C H 0.5432 -0.0809 0.6903 0.164 Uiso 0.363(6) 1 calc GR . P G 2
C39 C 0.5534(4) 0.0746(7) 0.7381(2) 0.122(3) Uani 0.363(6) 1 d D U P G 2
H39A H 0.5245 0.0867 0.7328 0.183 Uiso 0.363(6) 1 calc R . P G 2
H39B H 0.5631 0.0409 0.7571 0.183 Uiso 0.363(6) 1 calc R . P G 2
H39C H 0.5691 0.1243 0.7423 0.183 Uiso 0.363(6) 1 calc R . P G 2
C41 C 0.60428(19) 0.0123(8) 0.7190(3) 0.110(3) Uani 0.363(6) 1 d D U P G 2
H41A H 0.6081 -0.0158 0.7013 0.165 Uiso 0.363(6) 1 calc R . P G 2
H41B H 0.6199 0.0621 0.7232 0.165 Uiso 0.363(6) 1 calc R . P G 2
H41C H 0.6139 -0.0213 0.7380 0.165 Uiso 0.363(6) 1 calc R . P G 2
C46 C 0.5907(2) -0.2271(3) 0.58139(15) 0.084(2) Uani 0.726(9) 1 d D U P H 2
H46A H 0.5690 -0.2226 0.5605 0.126 Uiso 0.726(9) 1 calc R . P H 2
H46B H 0.6156 -0.2021 0.5809 0.126 Uiso 0.726(9) 1 calc R . P H 2
H46C H 0.5960 -0.2835 0.5870 0.126 Uiso 0.726(9) 1 calc R . P H 2
C48 C 0.53771(17) -0.2225(3) 0.6063(2) 0.105(2) Uani 0.726(9) 1 d D U P H 2
H48A H 0.5165 -0.2177 0.5851 0.158 Uiso 0.726(9) 1 calc R . P H 2
H48B H 0.5423 -0.2789 0.6120 0.158 Uiso 0.726(9) 1 calc R . P H 2
H48C H 0.5289 -0.1948 0.6217 0.158 Uiso 0.726(9) 1 calc R . P H 2
C50 C 0.6112(2) -0.1917(4) 0.63910(12) 0.154(4) Uani 0.726(9) 1 d D U P H 2
H50A H 0.6363 -0.1676 0.6386 0.231 Uiso 0.726(9) 1 calc R . P H 2
H50B H 0.6027 -0.1639 0.6547 0.231 Uiso 0.726(9) 1 calc R . P H 2
H50C H 0.6162 -0.2480 0.6450 0.231 Uiso 0.726(9) 1 calc R . P H 2
C79 C 0.7125(5) 0.7081(5) 0.5977(4) 0.128(2) Uani 0.325(6) 1 d D U P I 2
H79A H 0.7248 0.7500 0.5890 0.191 Uiso 0.325(6) 1 calc R . P I 2
H79B H 0.6828 0.7101 0.5873 0.191 Uiso 0.325(6) 1 calc R . P I 2
H79C H 0.7201 0.7161 0.6206 0.191 Uiso 0.325(6) 1 calc R . P I 2
C81 C 0.7208(5) 0.6161(8) 0.55613(17) 0.132(2) Uani 0.325(6) 1 d D U P I 2
H81A H 0.7308 0.5639 0.5527 0.197 Uiso 0.325(6) 1 calc R . P I 2
H81B H 0.6916 0.6202 0.5436 0.197 Uiso 0.325(6) 1 calc R . P I 2
H81C H 0.7354 0.6580 0.5495 0.197 Uiso 0.325(6) 1 calc R . P I 2
C83 C 0.77382(19) 0.6171(8) 0.6117(3) 0.130(2) Uani 0.325(6) 1 d D U P I 2
H83A H 0.7833 0.5649 0.6076 0.195 Uiso 0.325(6) 1 calc R . P I 2
H83B H 0.7892 0.6590 0.6059 0.195 Uiso 0.325(6) 1 calc R . P I 2
H83C H 0.7780 0.6216 0.6342 0.195 Uiso 0.325(6) 1 calc R . P I 2
C87 C 0.8054(3) 0.4366(9) 0.7004(3) 0.157(3) Uani 0.353(5) 1 d D U P J 2
H87A H 0.8298 0.4266 0.7193 0.235 Uiso 0.353(5) 1 calc R . P J 2
H87B H 0.8094 0.4146 0.6817 0.235 Uiso 0.353(5) 1 calc R . P J 2
H87C H 0.8007 0.4941 0.6977 0.235 Uiso 0.353(5) 1 calc R . P J 2
C89 C 0.7735(4) 0.3057(4) 0.7047(3) 0.155(3) Uani 0.353(5) 1 d D U P J 2
H89A H 0.7956 0.2896 0.7242 0.232 Uiso 0.353(5) 1 calc R . P J 2
H89B H 0.7480 0.2799 0.7036 0.232 Uiso 0.353(5) 1 calc R . P J 2
H89C H 0.7802 0.2896 0.6863 0.232 Uiso 0.353(5) 1 calc R . P J 2
C91 C 0.7653(4) 0.4235(9) 0.7360(2) 0.155(3) Uani 0.353(5) 1 d D U P J 2
H91A H 0.7896 0.4058 0.7536 0.232 Uiso 0.353(5) 1 calc R . P J 2
H91B H 0.7635 0.4817 0.7363 0.232 Uiso 0.353(5) 1 calc R . P J 2
H91C H 0.7410 0.4001 0.7382 0.232 Uiso 0.353(5) 1 calc R . P J 2
S1 S 0.6265(8) 0.2609(17) 0.6686(7) 0.171(7) Uani 0.179(8) 1 d D U P K 1
O3 O 0.6719(7) 0.2744(17) 0.6851(7) 0.161(10) Uani 0.179(8) 1 d D U P K 1
O4 O 0.6086(9) 0.205(2) 0.6831(10) 0.185(11) Uani 0.179(8) 1 d D U P K 1
O1 O 0.6586(7) 0.1865(19) 0.6744(8) 0.175(10) Uani 0.194(9) 1 d D U P L 2
O2 O 0.6074(8) 0.270(2) 0.6861(7) 0.174(10) Uani 0.194(9) 1 d D U P L 2
O6 O 0.6021(6) 0.2686(10) 0.6377(6) 0.117(9) Uani 0.181(8) 1 d D U P M 3
O74 O 0.6388(11) 0.193(2) 0.6872(7) 0.187(9) Uani 0.181(8) 1 d D U P M 3
S4 S 0.6349(8) 0.243(2) 0.6624(7) 0.162(8) Uani 0.181(8) 1 d D U P M 3
S1A S 0.6197(6) 0.2346(14) 0.6617(4) 0.130(6) Uani 0.194(9) 1 d D U P L 2
C5A C 0.4908(2) 0.7094(4) 0.6799(2) 0.0938(17) Uani 0.636(8) 1 d D U P A 2
H5AA H 0.5124 0.7165 0.6713 0.141 Uiso 0.636(8) 1 calc R . P A 2
H5AB H 0.4729 0.7561 0.6747 0.141 Uiso 0.636(8) 1 calc R . P A 2
H5AC H 0.5030 0.7033 0.7030 0.141 Uiso 0.636(8) 1 calc R . P A 2
C4A C 0.4470(3) 0.6566(5) 0.62733(19) 0.0874(17) Uani 0.636(8) 1 d D U P A 2
H4AA H 0.4694 0.6694 0.6202 0.131 Uiso 0.636(8) 1 calc R . P A 2
H4AB H 0.4316 0.6112 0.6152 0.131 Uiso 0.636(8) 1 calc R . P A 2
H4AC H 0.4289 0.7028 0.6240 0.131 Uiso 0.636(8) 1 calc R . P A 2
C3A C 0.4313(4) 0.6146(8) 0.6759(3) 0.087(2) Uani 0.636(8) 1 d D U P A 2
H3AA H 0.4154 0.6629 0.6752 0.130 Uiso 0.636(8) 1 calc R . P A 2
H3AB H 0.4138 0.5743 0.6618 0.130 Uiso 0.636(8) 1 calc R . P A 2
H3AC H 0.4423 0.5941 0.6976 0.130 Uiso 0.636(8) 1 calc R . P A 2
C8A C 0.5879(9) 0.3098(10) 0.7567(6) 0.096(5) Uani 0.202(6) 1 d D U P B 2
H8AA H 0.5597 0.2941 0.7445 0.144 Uiso 0.202(6) 1 calc R . P B 2
H8AB H 0.6064 0.2813 0.7487 0.144 Uiso 0.202(6) 1 calc R . P B 2
H8AC H 0.5945 0.2964 0.7791 0.144 Uiso 0.202(6) 1 calc R . P B 2
C10A C 0.6323(7) 0.4429(18) 0.7693(5) 0.095(5) Uani 0.202(6) 1 d D U P B 2
H10J H 0.6285 0.4997 0.7641 0.142 Uiso 0.202(6) 1 calc R . P B 2
H10K H 0.6412 0.4361 0.7924 0.142 Uiso 0.202(6) 1 calc R . P B 2
H10L H 0.6530 0.4211 0.7619 0.142 Uiso 0.202(6) 1 calc R . P B 2
C9A C 0.5637(7) 0.4308(18) 0.7695(5) 0.105(5) Uani 0.202(6) 1 d D U P B 2
H9AA H 0.5371 0.4046 0.7601 0.158 Uiso 0.202(6) 1 calc R . P B 2
H9AB H 0.5754 0.4191 0.7922 0.158 Uiso 0.202(6) 1 calc R . P B 2
H9AC H 0.5603 0.4885 0.7663 0.158 Uiso 0.202(6) 1 calc R . P B 2
C63A C 0.7588(5) -0.0234(12) 0.6583(4) 0.102(3) Uani 0.333(9) 1 d D U P C 2
H63D H 0.7689 0.0179 0.6477 0.153 Uiso 0.333(9) 1 calc R . P C 2
H63E H 0.7811 -0.0420 0.6772 0.153 Uiso 0.333(9) 1 calc R . P C 2
H63F H 0.7480 -0.0681 0.6437 0.153 Uiso 0.333(9) 1 calc R . P C 2
C65A C 0.7459(5) 0.0815(9) 0.6929(4) 0.087(3) Uani 0.333(9) 1 d D U P C 2
H65D H 0.7590 0.1190 0.6830 0.130 Uiso 0.333(9) 1 calc R . P C 2
H65E H 0.7256 0.1098 0.6990 0.130 Uiso 0.333(9) 1 calc R . P C 2
H65F H 0.7666 0.0582 0.7118 0.130 Uiso 0.333(9) 1 calc R . P C 2
C64A C 0.7051(5) -0.0418(10) 0.6844(5) 0.090(3) Uani 0.333(9) 1 d D U P C 2
H64D H 0.7263 -0.0653 0.7030 0.135 Uiso 0.333(9) 1 calc R . P C 2
H64E H 0.6859 -0.0117 0.6913 0.135 Uiso 0.333(9) 1 calc R . P C 2
H64F H 0.6904 -0.0842 0.6699 0.135 Uiso 0.333(9) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9168(14) . ?
Cr1 F8 1.9217(14) . ?
Cr1 O7 1.9476(19) . ?
Cr1 O9 1.9625(19) . ?
Cr1 O36 1.9566(18) . ?
Cr1 O38 1.9629(18) . ?
Cr2 F1 1.9080(15) . ?
Cr2 F2 1.9091(15) . ?
Cr2 O8 1.955(2) . ?
Cr2 O10 1.960(2) . ?
Cr2 O11 1.956(2) . ?
Cr2 O13 1.966(2) . ?
Cr3 F2 1.9080(14) . ?
Cr3 F3 1.9143(15) . ?
Cr3 O12 1.958(2) . ?
Cr3 O14 1.955(2) . ?
Cr3 O15 1.953(2) . ?
Cr3 O17 1.953(2) . ?
Cr4 F3 1.9203(14) . ?
Cr4 F4 1.9214(15) . ?
Cr4 O16 1.950(2) . ?
Cr4 O18 1.956(2) . ?
Cr4 O19 1.946(2) . ?
Cr4 O21 1.950(2) . ?
Cr5 F4 1.9244(15) . ?
Cr5 F5 1.9144(14) . ?
Cr5 O20 1.953(2) . ?
Cr5 O22 1.9546(19) . ?
Cr5 O23 1.963(2) . ?
Cr5 O25 1.9620(19) . ?
Cr6 F5 1.9097(15) . ?
Cr6 F6 1.9111(15) . ?
Cr6 O24 1.956(2) . ?
Cr6 O26 1.953(2) . ?
Cr6 O27 1.952(2) . ?
Cr6 O29 1.9687(19) . ?
Cr7 F6 1.9127(15) . ?
Cr7 F7 1.9033(14) . ?
Cr7 O28 1.9571(19) . ?
Cr7 O30 1.9567(19) . ?
Cr7 O31 1.959(2) . ?
Cr7 O33 1.956(2) . ?
Cr8 F7 1.9152(14) . ?
Cr8 F8 1.9240(15) . ?
Cr8 O32 1.955(2) . ?
Cr8 O34 1.9585(19) . ?
Cr8 O35 1.9523(19) . ?
Cr8 O37 1.9580(18) . ?
O7 C1 1.248(3) . ?
O8 C1 1.251(3) . ?
O9 C6 1.254(3) . ?
O10 C6 1.258(3) . ?
O11 C11 1.244(4) . ?
O12 C11 1.235(4) . ?
O13 C19 1.241(4) . ?
O14 C19 1.251(4) . ?
O15 C27 1.238(4) . ?
O16 C27 1.230(4) . ?
O17 C35 1.252(4) . ?
O18 C35 1.248(4) . ?
O19 C43 1.248(4) . ?
O20 C43 1.248(4) . ?
O21 C51 1.247(4) . ?
O22 C51 1.253(3) . ?
O23 C56 1.247(4) . ?
O24 C56 1.256(4) . ?
O25 C61 1.253(4) . ?
O26 C61 1.259(4) . ?
O27 C66 1.252(4) . ?
O28 C66 1.259(3) . ?
O29 C71 1.254(3) . ?
O30 C71 1.260(3) . ?
O31 C76 1.256(3) . ?
O32 C76 1.248(4) . ?
O33 C84 1.250(4) . ?
O34 C84 1.256(4) . ?
O35 C92 1.259(3) . ?
O36 C92 1.256(3) . ?
O37 C97 1.257(3) . ?
O38 C97 1.261(3) . ?
C1 C2 1.526(4) . ?
C2 C3 1.565(13) . ?
C2 C4 1.451(12) . ?
C2 C5 1.614(12) . ?
C2 C5A 1.534(7) . ?
C2 C4A 1.625(8) . ?
C2 C3A 1.479(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.529(4) . ?
C7 C8 1.515(7) . ?
C7 C9 1.519(7) . ?
C7 C10 1.515(7) . ?
C7 C8A 1.515(16) . ?
C7 C10A 1.492(16) . ?
C7 C9A 1.525(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.518(3) . ?
C12 C13 1.515(3) . ?
C12 C15 1.518(3) . ?
C12 C17 1.519(3) . ?
C12 C14 1.518(3) . ?
C12 C16 1.516(3) . ?
C12 C18 1.517(3) . ?
C19 C20 1.525(3) . ?
C20 C21 1.524(3) . ?
C20 C23 1.524(3) . ?
C20 C25 1.524(3) . ?
C20 C22 1.524(3) . ?
C20 C24 1.523(3) . ?
C20 C26 1.523(3) . ?
C27 C28 1.519(3) . ?
C28 C29 1.518(3) . ?
C28 C31 1.518(3) . ?
C28 C33 1.518(3) . ?
C28 C30 1.518(3) . ?
C28 C32 1.518(3) . ?
C28 C34 1.518(3) . ?
C35 C36 1.512(3) . ?
C36 C38 1.511(3) . ?
C36 C40 1.517(3) . ?
C36 C42 1.510(3) . ?
C36 C37 1.515(3) . ?
C36 C39 1.509(3) . ?
C36 C41 1.512(3) . ?
C43 C44 1.522(2) . ?
C44 C45 1.520(3) . ?
C44 C47 1.521(3) . ?
C44 C49 1.523(3) . ?
C44 C46 1.523(3) . ?
C44 C48 1.520(3) . ?
C44 C50 1.517(3) . ?
C51 C52 1.521(4) . ?
C52 C53 1.529(6) . ?
C52 C54 1.526(6) . ?
C52 C55 1.540(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.527(4) . ?
C57 C58 1.499(7) . ?
C57 C59 1.516(7) . ?
C57 C60 1.468(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.527(4) . ?
C62 C63 1.550(8) . ?
C62 C64 1.558(8) . ?
C62 C65 1.474(8) . ?
C62 C63A 1.550(13) . ?
C62 C65A 1.590(12) . ?
C62 C64A 1.456(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.525(4) . ?
C67 C68 1.528(6) . ?
C67 C69 1.531(6) . ?
C67 C70 1.526(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.519(4) . ?
C72 C73 1.528(6) . ?
C72 C74 1.519(6) . ?
C72 C75 1.503(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.526(3) . ?
C77 C78 1.527(3) . ?
C77 C80 1.528(3) . ?
C77 C82 1.525(3) . ?
C77 C79 1.525(3) . ?
C77 C81 1.526(3) . ?
C77 C83 1.527(3) . ?
C84 C85 1.522(3) . ?
C85 C86 1.524(3) . ?
C85 C88 1.521(3) . ?
C85 C90 1.525(3) . ?
C85 C87 1.524(4) . ?
C85 C89 1.524(4) . ?
C85 C91 1.522(3) . ?
C92 C93 1.525(4) . ?
C93 C94 1.519(5) . ?
C93 C95 1.523(5) . ?
C93 C96 1.524(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.527(4) . ?
C98 C99 1.540(4) . ?
C98 C100 1.523(5) . ?
C98 C101 1.528(6) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.499(18) . ?
S1 O4 1.407(19) . ?
O1 S1A 1.498(17) . ?
O2 S1A 1.435(18) . ?
O6 S4 1.338(18) . ?
O74 S4 1.352(18) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.63(6) . . ?
F1 Cr1 O7 92.75(7) . . ?
F1 Cr1 O9 90.27(7) . . ?
F1 Cr1 O36 177.31(8) . . ?
F1 Cr1 O38 85.25(7) . . ?
F8 Cr1 O7 175.86(8) . . ?
F8 Cr1 O9 90.05(8) . . ?
F8 Cr1 O36 90.15(7) . . ?
F8 Cr1 O38 90.07(7) . . ?
O7 Cr1 O9 92.32(9) . . ?
O7 Cr1 O36 86.58(8) . . ?
O7 Cr1 O38 87.83(9) . . ?
O9 Cr1 O38 175.52(8) . . ?
O36 Cr1 O9 87.15(8) . . ?
O36 Cr1 O38 97.33(8) . . ?
F1 Cr2 F2 88.92(6) . . ?
F1 Cr2 O8 92.09(8) . . ?
F1 Cr2 O10 90.85(7) . . ?
F1 Cr2 O11 178.47(8) . . ?
F1 Cr2 O13 90.56(8) . . ?
F2 Cr2 O8 178.52(9) . . ?
F2 Cr2 O10 89.32(8) . . ?
F2 Cr2 O11 92.16(8) . . ?
F2 Cr2 O13 91.66(8) . . ?
O8 Cr2 O10 91.75(10) . . ?
O8 Cr2 O11 86.86(10) . . ?
O8 Cr2 O13 87.25(10) . . ?
O10 Cr2 O13 178.30(10) . . ?
O11 Cr2 O10 88.07(10) . . ?
O11 Cr2 O13 90.50(11) . . ?
F2 Cr3 F3 90.29(6) . . ?
F2 Cr3 O12 91.00(8) . . ?
F2 Cr3 O14 92.10(8) . . ?
F2 Cr3 O15 176.65(9) . . ?
F2 Cr3 O17 90.04(8) . . ?
F3 Cr3 O12 178.34(8) . . ?
F3 Cr3 O14 90.57(9) . . ?
F3 Cr3 O15 93.05(9) . . ?
F3 Cr3 O17 90.70(8) . . ?
O14 Cr3 O12 90.41(11) . . ?
O15 Cr3 O12 85.66(10) . . ?
O15 Cr3 O14 87.61(11) . . ?
O17 Cr3 O12 88.27(11) . . ?
O17 Cr3 O14 177.50(10) . . ?
O17 Cr3 O15 90.17(12) . . ?
F3 Cr4 F4 91.92(6) . . ?
F3 Cr4 O16 92.28(8) . . ?
F3 Cr4 O18 90.34(8) . . ?
F3 Cr4 O19 176.56(9) . . ?
F3 Cr4 O21 87.39(8) . . ?
F4 Cr4 O16 175.61(8) . . ?
F4 Cr4 O18 90.17(9) . . ?
F4 Cr4 O19 90.62(9) . . ?
F4 Cr4 O21 90.18(8) . . ?
O16 Cr4 O18 91.06(11) . . ?
O19 Cr4 O16 85.23(10) . . ?
O19 Cr4 O18 87.33(10) . . ?
O19 Cr4 O21 94.92(10) . . ?
O21 Cr4 O16 88.75(10) . . ?
O21 Cr4 O18 177.72(10) . . ?
F4 Cr5 O20 92.08(8) . . ?
F4 Cr5 O22 90.14(8) . . ?
F4 Cr5 O23 177.85(8) . . ?
F4 Cr5 O25 90.41(8) . . ?
F5 Cr5 F4 89.82(6) . . ?
F5 Cr5 O20 177.35(8) . . ?
F5 Cr5 O22 87.52(7) . . ?
F5 Cr5 O23 91.93(8) . . ?
F5 Cr5 O25 91.16(7) . . ?
O20 Cr5 O22 94.32(9) . . ?
O20 Cr5 O23 86.22(9) . . ?
O20 Cr5 O25 86.97(9) . . ?
O22 Cr5 O23 88.67(9) . . ?
O22 Cr5 O25 178.58(9) . . ?
O25 Cr5 O23 90.82(9) . . ?
F5 Cr6 F6 89.59(6) . . ?
F5 Cr6 O24 93.30(8) . . ?
F5 Cr6 O26 91.39(8) . . ?
F5 Cr6 O27 179.43(9) . . ?
F5 Cr6 O29 89.41(8) . . ?
F6 Cr6 O24 177.11(8) . . ?
F6 Cr6 O26 90.27(8) . . ?
F6 Cr6 O27 90.14(8) . . ?
F6 Cr6 O29 92.34(7) . . ?
O24 Cr6 O29 87.82(9) . . ?
O26 Cr6 O24 89.52(9) . . ?
O26 Cr6 O29 177.27(9) . . ?
O27 Cr6 O24 86.97(9) . . ?
O27 Cr6 O26 88.11(9) . . ?
O27 Cr6 O29 91.10(9) . . ?
F6 Cr7 O28 92.52(7) . . ?
F6 Cr7 O30 90.85(7) . . ?
F6 Cr7 O31 178.42(8) . . ?
F6 Cr7 O33 89.43(8) . . ?
F7 Cr7 F6 89.03(6) . . ?
F7 Cr7 O28 177.84(8) . . ?
F7 Cr7 O30 90.57(7) . . ?
F7 Cr7 O31 91.86(8) . . ?
F7 Cr7 O33 91.01(7) . . ?
O28 Cr7 O30 90.92(9) . . ?
O28 Cr7 O31 86.64(9) . . ?
O30 Cr7 O31 87.83(9) . . ?
O33 Cr7 O28 87.50(9) . . ?
O33 Cr7 O30 178.40(9) . . ?
O33 Cr7 O31 91.87(9) . . ?
F7 Cr8 F8 89.35(6) . . ?
F7 Cr8 O32 93.46(7) . . ?
F7 Cr8 O34 90.26(7) . . ?
F7 Cr8 O35 177.74(8) . . ?
F7 Cr8 O37 85.28(7) . . ?
F8 Cr8 O32 176.44(8) . . ?
F8 Cr8 O34 90.44(8) . . ?
F8 Cr8 O35 90.62(7) . . ?
F8 Cr8 O37 90.45(7) . . ?
O32 Cr8 O34 91.73(10) . . ?
O32 Cr8 O37 87.61(9) . . ?
O35 Cr8 O32 86.66(9) . . ?
O35 Cr8 O34 87.48(9) . . ?
O35 Cr8 O37 96.98(8) . . ?
O37 Cr8 O34 175.44(8) . . ?
Cr2 F1 Cr1 124.83(8) . . ?
Cr3 F2 Cr2 124.57(8) . . ?
Cr3 F3 Cr4 124.23(7) . . ?
Cr4 F4 Cr5 124.43(7) . . ?
Cr6 F5 Cr5 124.16(7) . . ?
Cr6 F6 Cr7 123.55(8) . . ?
Cr7 F7 Cr8 123.86(7) . . ?
Cr1 F8 Cr8 124.86(7) . . ?
C1 O7 Cr1 134.94(18) . . ?
C1 O8 Cr2 133.68(19) . . ?
C6 O9 Cr1 132.92(18) . . ?
C6 O10 Cr2 134.67(19) . . ?
C11 O11 Cr2 134.7(2) . . ?
C11 O12 Cr3 134.9(2) . . ?
C19 O13 Cr2 133.61(19) . . ?
C19 O14 Cr3 135.50(19) . . ?
C27 O15 Cr3 134.1(2) . . ?
C27 O16 Cr4 136.24(19) . . ?
C35 O17 Cr3 135.3(2) . . ?
C35 O18 Cr4 134.3(2) . . ?
C43 O19 Cr4 134.74(19) . . ?
C43 O20 Cr5 133.43(19) . . ?
C51 O21 Cr4 133.88(18) . . ?
C51 O22 Cr5 132.58(19) . . ?
C56 O23 Cr5 131.50(19) . . ?
C56 O24 Cr6 135.1(2) . . ?
C61 O25 Cr5 136.12(18) . . ?
C61 O26 Cr6 131.05(19) . . ?
C66 O27 Cr6 129.92(19) . . ?
C66 O28 Cr7 133.60(19) . . ?
C71 O29 Cr6 135.41(18) . . ?
C71 O30 Cr7 129.05(18) . . ?
C76 O31 Cr7 131.1(2) . . ?
C76 O32 Cr8 134.37(18) . . ?
C84 O33 Cr7 134.78(19) . . ?
C84 O34 Cr8 129.5(2) . . ?
C92 O35 Cr8 133.20(17) . . ?
C92 O36 Cr1 134.26(17) . . ?
C97 O37 Cr8 130.75(17) . . ?
C97 O38 Cr1 130.86(16) . . ?
O7 C1 O8 125.7(3) . . ?
O7 C1 C2 117.2(3) . . ?
O8 C1 C2 117.1(3) . . ?
C1 C2 C3 105.9(10) . . ?
C1 C2 C5 102.9(5) . . ?
C1 C2 C5A 111.8(4) . . ?
C1 C2 C4A 100.9(4) . . ?
C3 C2 C5 106.2(10) . . ?
C4 C2 C1 115.1(7) . . ?
C4 C2 C3 112.7(13) . . ?
C4 C2 C5 113.1(8) . . ?
C5A C2 C4A 102.0(5) . . ?
C3A C2 C1 114.9(6) . . ?
C3A C2 C5A 116.2(6) . . ?
C3A C2 C4A 109.0(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 O10 126.0(3) . . ?
O9 C6 C7 116.8(3) . . ?
O10 C6 C7 117.2(3) . . ?
C8 C7 C6 112.4(4) . . ?
C8 C7 C9 108.9(5) . . ?
C8 C7 C10 113.5(5) . . ?
C9 C7 C6 108.3(4) . . ?
C10 C7 C6 107.6(4) . . ?
C10 C7 C9 105.9(5) . . ?
C8A C7 C6 107.6(9) . . ?
C8A C7 C9A 100.1(16) . . ?
C10A C7 C6 113.8(9) . . ?
C10A C7 C8A 122.9(16) . . ?
C10A C7 C9A 105.5(16) . . ?
C9A C7 C6 104.2(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 117.2(3) . . ?
O12 C11 O11 125.2(3) . . ?
O12 C11 C12 117.5(3) . . ?
C11 C12 C15 111.5(3) . . ?
C11 C12 C17 104.8(4) . . ?
C11 C12 C14 101.7(7) . . ?
C13 C12 C11 111.5(4) . . ?
C13 C12 C15 110.0(2) . . ?
C13 C12 C17 109.8(2) . . ?
C15 C12 C17 109.2(2) . . ?
C16 C12 C11 116.1(6) . . ?
C16 C12 C14 109.8(3) . . ?
C16 C12 C18 109.8(3) . . ?
C18 C12 C11 109.5(6) . . ?
C18 C12 C14 109.5(3) . . ?
O13 C19 O14 125.0(2) . . ?
O13 C19 C20 117.8(3) . . ?
O14 C19 C20 117.2(3) . . ?
C21 C20 C19 110.2(4) . . ?
C21 C20 C25 108.2(7) . . ?
C23 C20 C19 107.1(3) . . ?
C23 C20 C21 111.2(4) . . ?
C23 C20 C25 111.2(4) . . ?
C25 C20 C19 108.8(4) . . ?
C22 C20 C19 110.6(6) . . ?
C24 C20 C19 112.4(6) . . ?
C24 C20 C22 111.6(4) . . ?
C24 C20 C26 111.6(4) . . ?
C26 C20 C19 102.7(6) . . ?
C26 C20 C22 107.6(10) . . ?
O15 C27 C28 117.1(3) . . ?
O16 C27 O15 125.3(3) . . ?
O16 C27 C28 117.6(3) . . ?
C29 C28 C27 110.6(3) . . ?
C29 C28 C31 110.6(2) . . ?
C31 C28 C27 109.4(3) . . ?
C33 C28 C27 105.0(3) . . ?
C33 C28 C29 110.5(2) . . ?
C33 C28 C31 110.7(2) . . ?
C30 C28 C27 105.5(9) . . ?
C30 C28 C32 110.6(3) . . ?
C30 C28 C34 110.5(3) . . ?
C32 C28 C27 112.5(8) . . ?
C34 C28 C27 107.0(8) . . ?
C34 C28 C32 110.5(3) . . ?
O17 C35 C36 116.7(3) . . ?
O18 C35 O17 125.1(3) . . ?
O18 C35 C36 118.1(3) . . ?
C35 C36 C40 107.4(4) . . ?
C35 C36 C37 99.7(5) . . ?
C38 C36 C35 110.0(4) . . ?
C38 C36 C40 107.8(2) . . ?
C42 C36 C35 113.8(4) . . ?
C42 C36 C38 109.5(3) . . ?
C42 C36 C40 108.2(2) . . ?
C39 C36 C35 118.6(5) . . ?
C39 C36 C37 108.7(3) . . ?
C39 C36 C41 109.2(3) . . ?
C41 C36 C35 111.7(5) . . ?
C41 C36 C37 108.1(3) . . ?
O19 C43 O20 125.1(2) . . ?
O19 C43 C44 117.4(3) . . ?
O20 C43 C44 117.4(3) . . ?
C43 C44 C49 100.7(5) . . ?
C43 C44 C46 110.2(3) . . ?
C45 C44 C43 114.8(5) . . ?
C45 C44 C47 110.1(3) . . ?
C45 C44 C49 109.8(3) . . ?
C47 C44 C43 111.7(5) . . ?
C47 C44 C49 109.4(3) . . ?
C48 C44 C43 110.6(3) . . ?
C48 C44 C46 109.5(2) . . ?
C50 C44 C43 105.8(3) . . ?
C50 C44 C46 110.0(2) . . ?
C50 C44 C48 110.7(2) . . ?
O21 C51 O22 125.5(3) . . ?
O21 C51 C52 117.6(3) . . ?
O22 C51 C52 116.8(3) . . ?
C51 C52 C53 110.9(3) . . ?
C51 C52 C54 103.7(3) . . ?
C51 C52 C55 110.3(4) . . ?
C53 C52 C55 110.1(4) . . ?
C54 C52 C53 110.7(4) . . ?
C54 C52 C55 111.0(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.7(3) . . ?
O23 C56 C57 117.5(3) . . ?
O24 C56 C57 116.7(3) . . ?
C58 C57 C56 107.6(4) . . ?
C58 C57 C59 104.0(5) . . ?
C59 C57 C56 107.9(4) . . ?
C60 C57 C56 112.4(4) . . ?
C60 C57 C58 114.3(5) . . ?
C60 C57 C59 110.2(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.6(3) . . ?
O25 C61 C62 116.7(3) . . ?
O26 C61 C62 117.7(3) . . ?
C61 C62 C63 105.7(4) . . ?
C61 C62 C64 106.6(5) . . ?
C61 C62 C63A 104.5(6) . . ?
C61 C62 C65A 105.4(6) . . ?
C63 C62 C64 105.1(5) . . ?
C65 C62 C61 113.4(4) . . ?
C65 C62 C63 112.3(5) . . ?
C65 C62 C64 113.0(6) . . ?
C63A C62 C65A 104.4(9) . . ?
C64A C62 C61 117.5(8) . . ?
C64A C62 C63A 117.0(9) . . ?
C64A C62 C65A 106.7(11) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.7(3) . . ?
O27 C66 C67 116.1(3) . . ?
O28 C66 C67 118.2(3) . . ?
C66 C67 C68 107.7(3) . . ?
C66 C67 C69 110.8(3) . . ?
C66 C67 C70 107.6(3) . . ?
C68 C67 C69 110.1(4) . . ?
C70 C67 C68 109.5(4) . . ?
C70 C67 C69 111.0(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.0(2) . . ?
O29 C71 C72 118.0(3) . . ?
O30 C71 C72 117.0(3) . . ?
C71 C72 C73 105.2(3) . . ?
C74 C72 C71 111.9(3) . . ?
C74 C72 C73 109.8(4) . . ?
C75 C72 C71 109.8(3) . . ?
C75 C72 C73 108.2(4) . . ?
C75 C72 C74 111.7(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 116.7(3) . . ?
O32 C76 O31 125.6(3) . . ?
O32 C76 C77 117.7(3) . . ?
C76 C77 C78 110.7(4) . . ?
C76 C77 C80 104.7(4) . . ?
C76 C77 C81 111.8(6) . . ?
C76 C77 C83 100.3(6) . . ?
C78 C77 C80 109.8(2) . . ?
C82 C77 C76 111.1(4) . . ?
C82 C77 C78 110.4(2) . . ?
C82 C77 C80 110.0(2) . . ?
C79 C77 C76 113.6(6) . . ?
C79 C77 C81 110.5(3) . . ?
C79 C77 C83 110.3(3) . . ?
C81 C77 C83 110.0(3) . . ?
O33 C84 O34 126.6(3) . . ?
O33 C84 C85 117.0(3) . . ?
O34 C84 C85 116.3(3) . . ?
C84 C85 C86 108.1(4) . . ?
C84 C85 C90 106.8(5) . . ?
C84 C85 C87 102.8(6) . . ?
C84 C85 C89 106.8(6) . . ?
C84 C85 C91 118.8(6) . . ?
C86 C85 C90 108.8(3) . . ?
C88 C85 C84 113.9(4) . . ?
C88 C85 C86 109.4(3) . . ?
C88 C85 C90 109.7(3) . . ?
C89 C85 C87 109.2(3) . . ?
C91 C85 C87 109.3(3) . . ?
C91 C85 C89 109.5(3) . . ?
O35 C92 C93 117.0(2) . . ?
O36 C92 O35 125.2(2) . . ?
O36 C92 C93 117.8(2) . . ?
C92 C93 C96 110.5(3) . . ?
C94 C93 C92 104.9(2) . . ?
C94 C93 C95 110.9(3) . . ?
C94 C93 C96 109.5(3) . . ?
C95 C93 C92 111.2(3) . . ?
C95 C93 C96 109.8(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 124.4(2) . . ?
O37 C97 C98 117.4(3) . . ?
O38 C97 C98 118.1(3) . . ?
C97 C98 C99 103.9(2) . . ?
C97 C98 C101 111.6(3) . . ?
C100 C98 C97 111.2(3) . . ?
C100 C98 C99 110.3(3) . . ?
C100 C98 C101 110.6(4) . . ?
C101 C98 C99 109.0(3) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 115.9(17) . . ?
O74 S4 O6 133(2) . . ?
O2 S1A O1 114.2(15) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_vrf_PLAT260_lrepw106_2_240_00   
;
PROBLEM: Large Average Ueq of Residue Including        S1      0.172 Check 
RESPONSE: 
SO2 molecules were disordered and modelled over 3 sites. 
The Sulphur atoms occupancy were refined and the adps were restrained 
with SIMU and RIGU commands. 
;
_vrf_PLAT601_lrepw106_2_240_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        200 Ang**3
RESPONSE:
No sensible electrondensity were found in the void. 
;
# start Validation Reply Form
_vrf_PLAT910_lrepw106_2_240_00   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         56 Note  
RESPONSE: 
Reduction of the beam stop mask did not yield siginificant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw166_2_240_00
_database_code_depnum_ccdc_archive 'CCDC 1920774'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_lrepw166_2_240_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        188 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT922_lrepw166_2_240_00   
;
PROBLEM: wR2 in the CIF and FCF Differ by        			       0.0112 Check  
RESPONSE: This alert is an artifact of the IUCr checkcif system.
It does not appear on the PLATON checkcif.
;
# end Validation Reply Form
_audit_creation_date             2018-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32'
_chemical_formula_sum            'C80 H144 Cr8 F8 O32'
_chemical_formula_weight         2185.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O34C80H144S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.7214(11)
_cell_length_b                   16.5877(3)
_cell_length_c                   44.6977(17)
_cell_angle_alpha                90
_cell_angle_beta                 111.193(4)
_cell_angle_gamma                90
_cell_volume                     24002.4(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17600
_cell_measurement_temperature    240.0
_cell_measurement_theta_max      27.4420
_cell_measurement_theta_min      1.8400
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            66712
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.698
_diffrn_ambient_temperature      240.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00 109.00   1.00    9.00    --   19.90  60.00-164.00  108
  2  ω    -64.00 -12.00   1.00    9.00    --   19.90  60.00-180.00   52
  3  ω     48.00  75.00   1.00    9.00    --   19.90  60.00-180.00   27
  4  ω    -53.00  92.00   1.00    9.00    --   19.90  57.00 -60.00  145
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0213185000
_diffrn_orient_matrix_UB_12      -0.0075862000
_diffrn_orient_matrix_UB_13      -0.0036024000
_diffrn_orient_matrix_UB_21      -0.0050713000
_diffrn_orient_matrix_UB_22      0.0342944000
_diffrn_orient_matrix_UB_23      -0.0101573000
_diffrn_orient_matrix_UB_31      -0.0005065000
_diffrn_orient_matrix_UB_32      -0.0243496000
_diffrn_orient_matrix_UB_33      -0.0131777000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18071
_reflns_number_total             24447
_reflns_odcompleteness_completeness 84.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.17
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1491
_refine_ls_number_reflns         24447
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²+22.9760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C47 \\sim C43-C45 \\sim C47-C45 \\sim C44-C46 \\sim C44-C48 \\sim C46-C48
 with sigma of 0.004
 C42-C41 \\sim C42-C43 \\sim C42-C47 \\sim C42-C45 \\sim C42-C44 \\sim C42-C46
\\sim C42-C48
 with sigma of 0.002
 C105-C103 \\sim C105-C101 \\sim C103-C101 \\sim C106-C102 \\sim C106-C104
\\sim C102-C104
 with sigma of 0.004
 C100-C99 \\sim C100-C105 \\sim C100-C103 \\sim C100-C101 \\sim C100-C106 \\sim
C100-C102 \\sim C100-
 C104
 with sigma of 0.002
 C77-C73 \\sim C77-C75 \\sim C73-C75 \\sim C76-C72 \\sim C76-C74 \\sim C72-C74
 with sigma of 0.004
 C71-C70 \\sim C71-C77 \\sim C71-C73 \\sim C71-C75 \\sim C71-C76 \\sim C71-C72
\\sim C71-C74
 with sigma of 0.002
 C11-C15 \\sim C11-C13 \\sim C15-C13 \\sim C16-C12 \\sim C16-C14 \\sim C12-C14
 with sigma of 0.004
 C10-C9 \\sim C10-C11 \\sim C10-C15 \\sim C10-C13 \\sim C10-C16 \\sim C10-C12
\\sim C10-C14
 with sigma of 0.002
 C22-C20 \\sim C22-C24 \\sim C20-C24 \\sim C19-C21 \\sim C19-C23 \\sim C21-C23
 with sigma of 0.004
 C18-C17 \\sim C18-C22 \\sim C18-C20 \\sim C18-C24 \\sim C18-C19 \\sim C18-C21
\\sim C18-C23
 with sigma of 0.002
 C36-C38 \\sim C36-C40 \\sim C38-C40 \\sim C35-C37 \\sim C35-C39 \\sim C37-C39
 with sigma of 0.004
 C34-C33 \\sim C34-C36 \\sim C34-C38 \\sim C34-C40 \\sim C34-C35 \\sim C34-C37
\\sim C34-C39
 with sigma of 0.002
 C51-C53 \\sim C51-C55 \\sim C53-C55 \\sim C56-C52 \\sim C56-C54 \\sim C52-C54
 with sigma of 0.004
 C50-C49 \\sim C50-C51 \\sim C50-C53 \\sim C50-C55 \\sim C50-C56 \\sim C50-C52
\\sim C50-C54
 with sigma of 0.002
 C67-C65 \\sim C67-C69 \\sim C65-C69 \\sim C64-C66 \\sim C64-C68 \\sim C66-C68
 with sigma of 0.004
 C63-C62 \\sim C63-C67 \\sim C63-C65 \\sim C63-C69 \\sim C63-C64 \\sim C63-C66
\\sim C63-C68
 with sigma of 0.002
 C4-C6 \\sim C4-C8 \\sim C6-C8 \\sim C3-C5 \\sim C3-C7 \\sim C5-C7
 with sigma of 0.004
 C2-C1 \\sim C2-C4 \\sim C2-C6 \\sim C2-C8 \\sim C2-C3 \\sim C2-C5 \\sim C2-C7
 with sigma of 0.002
 C93-C97 \\sim C93-C95 \\sim C97-C95 \\sim C98-C94 \\sim C98-C96 \\sim C94-C96
 with sigma of 0.004
 C92-C91 \\sim C92-C93 \\sim C92-C97 \\sim C92-C95 \\sim C92-C98 \\sim C92-C94
\\sim C92-C96
 with sigma of 0.002
 C89-C85 \\sim C89-C87 \\sim C85-C87 \\sim C88-C90 \\sim C88-C86 \\sim C90-C86
 with sigma of 0.004
 C84-C83 \\sim C84-C89 \\sim C84-C85 \\sim C84-C87 \\sim C84-C88 \\sim C84-C90
\\sim C84-C86
 with sigma of 0.002
 C30-C32 \\sim C30-C28 \\sim C32-C28 \\sim C27-C29 \\sim C27-C31 \\sim C29-C31
 with sigma of 0.004
 C26-C25 \\sim C26-C30 \\sim C26-C32 \\sim C26-C28 \\sim C26-C27 \\sim C26-C29
\\sim C26-C31
 with sigma of 0.002
3. Rigid body (RIGU) restrains
 C42, C43, C45, C47, C44, C46, C48
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C101, C103, C105, C102, C104, C106
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C100, C101, C103, C105, C102, C104, C106
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C71, C73, C75, C77, C72, C74, C76
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10, C11, C13, C15, C12, C14, C16
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, C20, C22, C24, C19, C21, C23
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C34, C36, C38, C40, C35, C37, C39
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C50, C51, C53, C55, C52, C54, C56
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C65, C67, C69, C64, C66, C68
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C4, C6, C8, C3, C5, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C92, C93, C95, C97, C94, C96, C98
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C84, C85, C87, C89, C86, C88, C90
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C26, C28, C30, C32, C27, C29, C31
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(1)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
 Sof(C102)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C104)=Sof(H10P)=Sof(H10Q)=
 Sof(H10R)=Sof(C106)=Sof(H10S)=Sof(H10T)=Sof(H10U)=1-FVAR(2)
 Sof(C101)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C103)=Sof(H10G)=Sof(H10H)=
 Sof(H10I)=Sof(C105)=Sof(H10J)=Sof(H10K)=Sof(H10L)=FVAR(2)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=1-FVAR(3)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=FVAR(3)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(4)
 Sof(C11)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(4)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(5)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(5)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(6)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(6)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=1-FVAR(7)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(7)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=1-FVAR(8)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(8)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(9)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(9)
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=1-FVAR(10)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=FVAR(10)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(11)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(11)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=1-FVAR(12)
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=FVAR(12)
5.a Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C82(H82A,H82B,H82C), C109(H10A,H10B,H10C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C114(H11G,H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,
 H11N,H11O), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C11(H11P,H11Q,
 H11R), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C51(H51A,
 H51B,H51C), C55(H55A,H55B,H55C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C),
 C69(H69A,H69B,H69C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C77(H77A,H77B,
 H77C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C93(H93A,
 H93B,H93C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C), C101(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C105(H10J,H10K,H10L), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C),
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
  C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C72(H72A,
 H72B,H72C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C86(H86A,H86B,H86C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C94(H94A,H94B,H94C), C96(H96A,H96B,
 H96C), C98(H98A,H98B,H98C), C102(H10M,H10N,H10O), C104(H10P,H10Q,H10R),
 C106(H10S,H10T,H10U)
5.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.42550(2) 0.51790(3) 0.33673(2) 0.03347(11) Uani 1 1 d . . . . .
Cr2 Cr 0.50194(2) 0.38691(3) 0.34099(2) 0.04146(12) Uani 1 1 d . . . . .
Cr3 Cr 0.51854(2) 0.19114(3) 0.36178(2) 0.04283(13) Uani 1 1 d . . . . .
Cr4 Cr 0.47010(2) 0.05248(3) 0.39097(2) 0.04126(12) Uani 1 1 d . . . . .
Cr5 Cr 0.38762(2) 0.04846(3) 0.41443(2) 0.03744(12) Uani 1 1 d . . . . .
Cr6 Cr 0.31219(2) 0.18122(3) 0.40962(2) 0.03925(12) Uani 1 1 d . . . . .
Cr7 Cr 0.30255(2) 0.38093(3) 0.39665(2) 0.03648(11) Uani 1 1 d . . . . .
Cr8 Cr 0.34121(2) 0.51369(3) 0.35821(2) 0.03484(11) Uani 1 1 d . . . . .
F1 F 0.46034(5) 0.42783(9) 0.35519(4) 0.0377(4) Uani 1 1 d . . . . .
F2 F 0.48314(5) 0.28051(9) 0.34423(4) 0.0391(4) Uani 1 1 d . . . . .
F3 F 0.48566(5) 0.16104(9) 0.38604(4) 0.0376(4) Uani 1 1 d . . . . .
F4 F 0.41556(5) 0.08480(9) 0.38701(4) 0.0386(4) Uani 1 1 d . . . . .
F5 F 0.36792(5) 0.15536(9) 0.41577(4) 0.0374(4) Uani 1 1 d . . . . .
F6 F 0.31596(5) 0.27539(9) 0.38647(4) 0.0391(4) Uani 1 1 d . . . . .
F7 F 0.34643(5) 0.42281(9) 0.38559(4) 0.0364(3) Uani 1 1 d . . . . .
F8 F 0.37949(5) 0.46456(9) 0.34179(4) 0.0358(3) Uani 1 1 d . . . . .
O7 O 0.47058(7) 0.57917(12) 0.33217(6) 0.0487(5) Uani 1 1 d . . . . .
O8 O 0.52248(8) 0.49492(14) 0.33811(7) 0.0678(7) Uani 1 1 d . . . . .
O9 O 0.41107(7) 0.47051(13) 0.29394(5) 0.0462(5) Uani 1 1 d . . . . .
O10 O 0.46393(7) 0.39081(14) 0.29653(5) 0.0525(6) Uani 1 1 d . . . . .
O11 O 0.54427(8) 0.34743(15) 0.32559(7) 0.0654(7) Uani 1 1 d . . . . .
O12 O 0.55264(9) 0.21841(15) 0.33674(7) 0.0729(8) Uani 1 1 d . . . . .
O13 O 0.54151(7) 0.38369(13) 0.38526(6) 0.0611(7) Uani 1 1 d . . . . .
O14 O 0.55449(7) 0.25515(14) 0.39766(6) 0.0596(6) Uani 1 1 d . . . . .
O15 O 0.55682(9) 0.10194(16) 0.37831(8) 0.0780(9) Uani 1 1 d . . . . .
O16 O 0.52483(9) 0.01149(14) 0.39638(7) 0.0669(7) Uani 1 1 d . . . . .
O17 O 0.48478(9) 0.12436(14) 0.32595(6) 0.0634(7) Uani 1 1 d . . . . .
O18 O 0.45128(8) 0.03644(15) 0.34458(6) 0.0615(7) Uani 1 1 d . . . . .
O19 O 0.45610(9) -0.05979(13) 0.39429(7) 0.0671(7) Uani 1 1 d . . . . .
O20 O 0.40511(8) -0.06222(12) 0.41277(6) 0.0538(6) Uani 1 1 d . . . . .
O21 O 0.48975(7) 0.07278(14) 0.43686(5) 0.0518(6) Uani 1 1 d . . . . .
O22 O 0.43570(7) 0.07628(14) 0.45210(5) 0.0481(5) Uani 1 1 d . . . . .
O23 O 0.36081(8) 0.00831(13) 0.44314(6) 0.0540(6) Uani 1 1 d . . . . .
O24 O 0.30529(8) 0.08608(13) 0.43292(6) 0.0567(6) Uani 1 1 d . . . . .
O25 O 0.33846(7) 0.02242(13) 0.37695(5) 0.0501(6) Uani 1 1 d . . . . .
O26 O 0.29192(7) 0.12001(13) 0.36965(5) 0.0530(6) Uani 1 1 d . . . . .
O27 O 0.25497(7) 0.20742(14) 0.40298(6) 0.0554(6) Uani 1 1 d . . . . .
O28 O 0.25604(7) 0.34124(13) 0.40721(6) 0.0503(5) Uani 1 1 d . . . . .
O29 O 0.33164(7) 0.23889(13) 0.45075(5) 0.0473(5) Uani 1 1 d . . . . .
O30 O 0.33961(7) 0.36832(13) 0.44116(5) 0.0488(5) Uani 1 1 d . . . . .
O31 O 0.28903(8) 0.48798(13) 0.40829(6) 0.0541(6) Uani 1 1 d . . . . .
O32 O 0.30395(7) 0.57054(13) 0.37471(6) 0.0524(6) Uani 1 1 d . . . . .
O33 O 0.26415(6) 0.39260(13) 0.35253(5) 0.0485(5) Uani 1 1 d . . . . .
O34 O 0.29495(7) 0.46187(15) 0.32460(5) 0.0526(6) Uani 1 1 d . . . . .
O35 O 0.33415(7) 0.60442(13) 0.32896(5) 0.0480(5) Uani 1 1 d . . . . .
O36 O 0.39003(6) 0.60868(12) 0.31595(5) 0.0435(5) Uani 1 1 d . . . . .
O37 O 0.38696(6) 0.55902(11) 0.39402(5) 0.0403(5) Uani 1 1 d . . . . .
O38 O 0.44264(6) 0.55809(12) 0.38080(5) 0.0409(5) Uani 1 1 d . . . . .
C1 C 0.50688(10) 0.56335(18) 0.33483(8) 0.0463(7) Uani 1 1 d D . . . .
C2 C 0.53469(9) 0.63501(17) 0.33525(9) 0.0736(10) Uani 1 1 d D U . . .
C9 C 0.42903(10) 0.42164(19) 0.28204(7) 0.0447(7) Uani 1 1 d D . . . .
C10 C 0.40668(11) 0.4006(2) 0.24681(7) 0.0808(12) Uani 1 1 d D U . . .
C17 C 0.55978(10) 0.2803(2) 0.32482(8) 0.0496(8) Uani 1 1 d D . . . .
C18 C 0.58890(12) 0.2749(2) 0.30655(10) 0.0823(12) Uani 1 1 d D U . . .
C25 C 0.56095(9) 0.3283(2) 0.40329(7) 0.0478(8) Uani 1 1 d D . . . .
C26 C 0.59623(10) 0.3520(2) 0.43384(8) 0.0810(12) Uani 1 1 d D U . . .
C33 C 0.55448(11) 0.0359(2) 0.39033(8) 0.0512(8) Uani 1 1 d D . . . .
C34 C 0.59056(11) -0.0211(2) 0.39688(9) 0.0850(13) Uani 1 1 d D U . . .
C41 C 0.46028(11) 0.0678(2) 0.32276(7) 0.0501(8) Uani 1 1 d D . . . .
C42 C 0.44067(14) 0.0334(3) 0.28920(8) 0.0989(15) Uani 1 1 d D U . . .
C49 C 0.42880(11) -0.09453(16) 0.40099(8) 0.0483(8) Uani 1 1 d D . . . .
C50 C 0.42317(10) -0.18483(15) 0.39363(7) 0.0681(10) Uani 1 1 d D U . . .
C57 C 0.47235(11) 0.09122(18) 0.45593(7) 0.0436(7) Uani 1 1 d . . . . .
C58 C 0.49728(13) 0.1401(3) 0.48537(9) 0.0724(12) Uani 1 1 d . . . . .
C59 C 0.48350(19) 0.1217(4) 0.51325(10) 0.112(2) Uani 1 1 d . . . . .
H59A H 0.4539 0.1301 0.5066 0.168 Uiso 1 1 calc GR . . . .
H59B H 0.4978 0.1571 0.5311 0.168 Uiso 1 1 calc GR . . . .
H59C H 0.4900 0.0660 0.5198 0.168 Uiso 1 1 calc GR . . . .
C60 C 0.4882(2) 0.2266(3) 0.47486(14) 0.133(3) Uani 1 1 d . . . . .
H60A H 0.4972 0.2371 0.4571 0.200 Uiso 1 1 calc R . . . .
H60B H 0.4587 0.2363 0.4682 0.200 Uiso 1 1 calc R . . . .
H60C H 0.5028 0.2620 0.4926 0.200 Uiso 1 1 calc R . . . .
C61 C 0.54320(15) 0.1217(4) 0.49534(13) 0.124(2) Uani 1 1 d . . . . .
H61A H 0.5482 0.0658 0.5020 0.187 Uiso 1 1 calc R . . . .
H61B H 0.5519 0.1312 0.4773 0.187 Uiso 1 1 calc R . . . .
H61C H 0.5587 0.1565 0.5131 0.187 Uiso 1 1 calc R . . . .
C62 C 0.32729(11) 0.02649(19) 0.44566(8) 0.0486(8) Uani 1 1 d D . . . .
C63 C 0.31075(11) -0.0280(2) 0.46550(9) 0.0786(11) Uani 1 1 d D U . . .
C70 C 0.30475(10) 0.05568(19) 0.36178(7) 0.0472(8) Uani 1 1 d D . . . .
C71 C 0.27685(10) 0.0118(2) 0.33218(7) 0.0805(12) Uani 1 1 d D U . . .
C78 C 0.23910(10) 0.2734(2) 0.40490(8) 0.0487(8) Uani 1 1 d . . . . .
C79 C 0.19530(12) 0.2706(2) 0.40493(12) 0.0722(11) Uani 1 1 d . . . . .
C80 C 0.16798(14) 0.2327(3) 0.37292(14) 0.1064(19) Uani 1 1 d . . . . .
H80A H 0.1677 0.2673 0.3554 0.160 Uiso 1 1 calc R . . . .
H80B H 0.1789 0.1802 0.3706 0.160 Uiso 1 1 calc R . . . .
H80C H 0.1400 0.2266 0.3726 0.160 Uiso 1 1 calc R . . . .
C81 C 0.17991(16) 0.3557(3) 0.40846(17) 0.111(2) Uani 1 1 d . . . . .
H81A H 0.1801 0.3890 0.3907 0.166 Uiso 1 1 calc R . . . .
H81B H 0.1520 0.3525 0.4084 0.166 Uiso 1 1 calc R . . . .
H81C H 0.1979 0.3793 0.4285 0.166 Uiso 1 1 calc R . . . .
C82 C 0.19550(19) 0.2159(4) 0.43229(16) 0.125(2) Uani 1 1 d . . . . .
H82A H 0.1679 0.2130 0.4328 0.187 Uiso 1 1 calc R . . . .
H82B H 0.2045 0.1624 0.4290 0.187 Uiso 1 1 calc R . . . .
H82C H 0.2143 0.2375 0.4525 0.187 Uiso 1 1 calc R . . . .
C83 C 0.34361(10) 0.30923(19) 0.45956(6) 0.0436(7) Uani 1 1 d D . . . .
C84 C 0.36226(10) 0.32567(18) 0.49541(6) 0.0654(10) Uani 1 1 d D U . . .
C91 C 0.28951(10) 0.55563(19) 0.39606(9) 0.0500(8) Uani 1 1 d D . . . .
C92 C 0.27241(13) 0.62636(19) 0.40891(11) 0.0891(13) Uani 1 1 d D U . . .
C99 C 0.26698(10) 0.4177(2) 0.32703(8) 0.0562(9) Uani 1 1 d D . . . .
C100 C 0.23256(15) 0.3945(4) 0.29592(10) 0.135(3) Uani 1 1 d D U . . .
C107 C 0.35386(9) 0.62825(16) 0.31215(7) 0.0371(6) Uani 1 1 d . . . . .
C108 C 0.33069(10) 0.68309(19) 0.28398(7) 0.0475(8) Uani 1 1 d . . . . .
C109 C 0.30741(17) 0.6259(3) 0.25664(10) 0.0998(19) Uani 1 1 d . . . . .
H10A H 0.3270 0.5920 0.2516 0.150 Uiso 1 1 calc R . . . .
H10B H 0.2889 0.5924 0.2631 0.150 Uiso 1 1 calc R . . . .
H10C H 0.2916 0.6571 0.2378 0.150 Uiso 1 1 calc R . . . .
C110 C 0.36125(15) 0.7351(3) 0.27472(11) 0.0883(15) Uani 1 1 d . . . . .
H11A H 0.3805 0.7004 0.2696 0.132 Uiso 1 1 calc R . . . .
H11B H 0.3462 0.7677 0.2562 0.132 Uiso 1 1 calc R . . . .
H11C H 0.3763 0.7699 0.2925 0.132 Uiso 1 1 calc R . . . .
C111 C 0.30024(13) 0.7365(3) 0.29209(9) 0.0719(12) Uani 1 1 d . . . . .
H11D H 0.2859 0.7708 0.2739 0.108 Uiso 1 1 calc R . . . .
H11E H 0.2804 0.7031 0.2970 0.108 Uiso 1 1 calc R . . . .
H11F H 0.3150 0.7697 0.3105 0.108 Uiso 1 1 calc R . . . .
C112 C 0.42528(10) 0.55422(15) 0.40089(7) 0.0367(6) Uani 1 1 d . . . . .
C113 C 0.45210(12) 0.5375(2) 0.43583(8) 0.0564(9) Uani 1 1 d . . . . .
C114 C 0.45473(15) 0.4455(2) 0.43766(10) 0.0794(13) Uani 1 1 d . . . . .
H11G H 0.4272 0.4231 0.4321 0.119 Uiso 1 1 calc R . . . .
H11H H 0.4670 0.4257 0.4227 0.119 Uiso 1 1 calc R . . . .
H11I H 0.4717 0.4293 0.4593 0.119 Uiso 1 1 calc R . . . .
C115 C 0.49477(14) 0.5735(3) 0.44436(11) 0.0990(18) Uani 1 1 d . . . . .
H11J H 0.5110 0.5618 0.4666 0.149 Uiso 1 1 calc R . . . .
H11K H 0.5082 0.5503 0.4307 0.149 Uiso 1 1 calc R . . . .
H11L H 0.4925 0.6314 0.4412 0.149 Uiso 1 1 calc R . . . .
C116 C 0.43146(19) 0.5681(3) 0.45864(10) 0.1017(18) Uani 1 1 d . . . . .
H11M H 0.4042 0.5444 0.4528 0.152 Uiso 1 1 calc R . . . .
H11N H 0.4481 0.5531 0.4805 0.152 Uiso 1 1 calc R . . . .
H11O H 0.4290 0.6264 0.4571 0.152 Uiso 1 1 calc R . . . .
C4 C 0.57293(19) 0.6049(5) 0.3294(2) 0.078(2) Uani 0.692(16) 1 d D U P A 1
H4A H 0.5875 0.5663 0.3459 0.118 Uiso 0.692(16) 1 calc R . P A 1
H4B H 0.5646 0.5792 0.3085 0.118 Uiso 0.692(16) 1 calc R . P A 1
H4C H 0.5909 0.6501 0.3300 0.118 Uiso 0.692(16) 1 calc R . P A 1
C6 C 0.5479(3) 0.6755(7) 0.36809(17) 0.101(3) Uani 0.692(16) 1 d D U P A 1
H6A H 0.5625 0.6369 0.3846 0.151 Uiso 0.692(16) 1 calc R . P A 1
H6B H 0.5660 0.7205 0.3687 0.151 Uiso 0.692(16) 1 calc R . P A 1
H6C H 0.5237 0.6949 0.3718 0.151 Uiso 0.692(16) 1 calc R . P A 1
C8 C 0.5118(3) 0.6957(6) 0.3092(2) 0.142(4) Uani 0.692(16) 1 d D U P A 1
H8A H 0.5034 0.6699 0.2884 0.212 Uiso 0.692(16) 1 calc R . P A 1
H8B H 0.4875 0.7151 0.3130 0.212 Uiso 0.692(16) 1 calc R . P A 1
H8C H 0.5299 0.7408 0.3098 0.212 Uiso 0.692(16) 1 calc R . P A 1
C11 C 0.4075(7) 0.3091(3) 0.2439(5) 0.099(6) Uani 0.194(6) 1 d D U P B 1
H11P H 0.4357 0.2900 0.2537 0.149 Uiso 0.194(6) 1 calc R . P B 1
H11Q H 0.3907 0.2851 0.2548 0.149 Uiso 0.194(6) 1 calc R . P B 1
H11R H 0.3966 0.2940 0.2214 0.149 Uiso 0.194(6) 1 calc R . P B 1
C13 C 0.4337(5) 0.4387(13) 0.2303(5) 0.114(6) Uani 0.194(6) 1 d D U P B 1
H13A H 0.4617 0.4190 0.2402 0.171 Uiso 0.194(6) 1 calc R . P B 1
H13B H 0.4230 0.4247 0.2077 0.171 Uiso 0.194(6) 1 calc R . P B 1
H13C H 0.4334 0.4969 0.2326 0.171 Uiso 0.194(6) 1 calc R . P B 1
C15 C 0.3625(3) 0.4312(12) 0.2316(4) 0.093(5) Uani 0.194(6) 1 d D U P B 1
H15A H 0.3455 0.4067 0.2422 0.140 Uiso 0.194(6) 1 calc R . P B 1
H15B H 0.3622 0.4893 0.2338 0.140 Uiso 0.194(6) 1 calc R . P B 1
H15C H 0.3517 0.4171 0.2090 0.140 Uiso 0.194(6) 1 calc R . P B 1
C20 C 0.6210(2) 0.2098(4) 0.3201(2) 0.119(3) Uani 0.695(6) 1 d D U P C 1
H20A H 0.6391 0.2078 0.3079 0.178 Uiso 0.695(6) 1 calc R . P C 1
H20B H 0.6371 0.2216 0.3424 0.178 Uiso 0.695(6) 1 calc R . P C 1
H20C H 0.6073 0.1581 0.3186 0.178 Uiso 0.695(6) 1 calc R . P C 1
C22 C 0.6101(2) 0.3545(3) 0.3060(2) 0.107(2) Uani 0.695(6) 1 d D U P C 1
H22A H 0.5894 0.3961 0.2973 0.160 Uiso 0.695(6) 1 calc R . P C 1
H22B H 0.6278 0.3689 0.3276 0.160 Uiso 0.695(6) 1 calc R . P C 1
H22C H 0.6266 0.3494 0.2926 0.160 Uiso 0.695(6) 1 calc R . P C 1
C24 C 0.5615(2) 0.2531(5) 0.27254(14) 0.136(3) Uani 0.695(6) 1 d D U P C 1
H24A H 0.5410 0.2950 0.2639 0.204 Uiso 0.695(6) 1 calc R . P C 1
H24B H 0.5783 0.2483 0.2593 0.204 Uiso 0.695(6) 1 calc R . P C 1
H24C H 0.5478 0.2022 0.2726 0.204 Uiso 0.695(6) 1 calc R . P C 1
C28 C 0.6274(2) 0.2838(4) 0.4447(2) 0.135(4) Uani 0.633(7) 1 d D U P D 1
H28A H 0.6392 0.2737 0.4284 0.203 Uiso 0.633(7) 1 calc R . P D 1
H28B H 0.6492 0.2987 0.4647 0.203 Uiso 0.633(7) 1 calc R . P D 1
H28C H 0.6137 0.2354 0.4480 0.203 Uiso 0.633(7) 1 calc R . P D 1
C30 C 0.5775(2) 0.3684(6) 0.45913(16) 0.114(3) Uani 0.633(7) 1 d D U P D 1
H30A H 0.5577 0.4120 0.4520 0.172 Uiso 0.633(7) 1 calc R . P D 1
H30B H 0.5637 0.3202 0.4625 0.172 Uiso 0.633(7) 1 calc R . P D 1
H30C H 0.5992 0.3835 0.4791 0.172 Uiso 0.633(7) 1 calc R . P D 1
C32 C 0.6172(3) 0.4276(5) 0.42803(19) 0.121(3) Uani 0.633(7) 1 d D U P D 1
H32A H 0.6291 0.4168 0.4119 0.182 Uiso 0.633(7) 1 calc R . P D 1
H32B H 0.5970 0.4706 0.4207 0.182 Uiso 0.633(7) 1 calc R . P D 1
H32C H 0.6389 0.4438 0.4479 0.182 Uiso 0.633(7) 1 calc R . P D 1
C36 C 0.6097(6) -0.0301(13) 0.43291(13) 0.108(6) Uani 0.207(7) 1 d D U P E 1
H36A H 0.5888 -0.0482 0.4411 0.163 Uiso 0.207(7) 1 calc R . P E 1
H36B H 0.6318 -0.0693 0.4383 0.163 Uiso 0.207(7) 1 calc R . P E 1
H36C H 0.6206 0.0215 0.4425 0.163 Uiso 0.207(7) 1 calc R . P E 1
C38 C 0.6225(5) 0.0070(11) 0.3836(5) 0.093(5) Uani 0.207(7) 1 d D U P E 1
H38A H 0.6098 0.0125 0.3604 0.140 Uiso 0.207(7) 1 calc R . P E 1
H38B H 0.6335 0.0587 0.3929 0.140 Uiso 0.207(7) 1 calc R . P E 1
H38C H 0.6448 -0.0321 0.3887 0.140 Uiso 0.207(7) 1 calc R . P E 1
C40 C 0.5719(5) -0.1002(7) 0.3816(5) 0.107(5) Uani 0.207(7) 1 d D U P E 1
H40A H 0.5597 -0.0936 0.3585 0.160 Uiso 0.207(7) 1 calc R . P E 1
H40B H 0.5932 -0.1411 0.3868 0.160 Uiso 0.207(7) 1 calc R . P E 1
H40C H 0.5507 -0.1165 0.3898 0.160 Uiso 0.207(7) 1 calc R . P E 1
C43 C 0.4099(2) -0.0330(5) 0.28717(17) 0.123(3) Uani 0.690(7) 1 d D U P F 1
H43A H 0.3883 -0.0123 0.2941 0.184 Uiso 0.690(7) 1 calc R . P F 1
H43B H 0.3977 -0.0517 0.2652 0.184 Uiso 0.690(7) 1 calc R . P F 1
H43C H 0.4239 -0.0774 0.3009 0.184 Uiso 0.690(7) 1 calc R . P F 1
C45 C 0.4746(2) 0.0023(6) 0.2784(2) 0.135(3) Uani 0.690(7) 1 d D U P F 1
H45A H 0.4941 0.0453 0.2798 0.203 Uiso 0.690(7) 1 calc R . P F 1
H45B H 0.4888 -0.0421 0.2921 0.203 Uiso 0.690(7) 1 calc R . P F 1
H45C H 0.4626 -0.0164 0.2564 0.203 Uiso 0.690(7) 1 calc R . P F 1
C47 C 0.4185(3) 0.1025(4) 0.26745(19) 0.137(3) Uani 0.690(7) 1 d D U P F 1
H47A H 0.4381 0.1452 0.2686 0.205 Uiso 0.690(7) 1 calc R . P F 1
H47B H 0.4064 0.0833 0.2455 0.205 Uiso 0.690(7) 1 calc R . P F 1
H47C H 0.3969 0.1230 0.2743 0.205 Uiso 0.690(7) 1 calc R . P F 1
C51 C 0.3902(3) -0.2245(7) 0.4039(4) 0.102(4) Uani 0.410(12) 1 d D U P G 1
H51A H 0.3883 -0.2814 0.3985 0.153 Uiso 0.410(12) 1 calc R . P G 1
H51B H 0.3975 -0.2184 0.4269 0.153 Uiso 0.410(12) 1 calc R . P G 1
H51C H 0.3637 -0.1990 0.3928 0.153 Uiso 0.410(12) 1 calc R . P G 1
C53 C 0.4648(2) -0.2278(6) 0.4090(3) 0.079(3) Uani 0.410(12) 1 d D U P G 1
H53A H 0.4860 -0.1980 0.4043 0.119 Uiso 0.410(12) 1 calc GR . P G 1
H53B H 0.4629 -0.2819 0.4003 0.119 Uiso 0.410(12) 1 calc GR . P G 1
H53C H 0.4718 -0.2306 0.4320 0.119 Uiso 0.410(12) 1 calc GR . P G 1
C55 C 0.4102(5) -0.1861(7) 0.35699(10) 0.092(3) Uani 0.410(12) 1 d D U P G 1
H55A H 0.4314 -0.1607 0.3509 0.139 Uiso 0.410(12) 1 calc R . P G 1
H55B H 0.4064 -0.2414 0.3495 0.139 Uiso 0.410(12) 1 calc R . P G 1
H55C H 0.3844 -0.1569 0.3474 0.139 Uiso 0.410(12) 1 calc R . P G 1
C65 C 0.3025(2) 0.0240(4) 0.49045(14) 0.108(2) Uani 0.780(7) 1 d D U P H 1
H65A H 0.2831 0.0663 0.4798 0.162 Uiso 0.780(7) 1 calc R . P H 1
H65B H 0.2909 -0.0090 0.5030 0.162 Uiso 0.780(7) 1 calc R . P H 1
H65C H 0.3281 0.0480 0.5045 0.162 Uiso 0.780(7) 1 calc R . P H 1
C67 C 0.34105(19) -0.0943(3) 0.48191(17) 0.110(3) Uani 0.780(7) 1 d D U P H 1
H67A H 0.3294 -0.1278 0.4943 0.165 Uiso 0.780(7) 1 calc R . P H 1
H67B H 0.3464 -0.1270 0.4658 0.165 Uiso 0.780(7) 1 calc R . P H 1
H67C H 0.3667 -0.0705 0.4961 0.165 Uiso 0.780(7) 1 calc R . P H 1
C69 C 0.27056(18) -0.0640(4) 0.44301(16) 0.128(3) Uani 0.780(7) 1 d D U P H 1
H69A H 0.2514 -0.0210 0.4327 0.192 Uiso 0.780(7) 1 calc R . P H 1
H69B H 0.2759 -0.0963 0.4268 0.192 Uiso 0.780(7) 1 calc R . P H 1
H69C H 0.2586 -0.0977 0.4551 0.192 Uiso 0.780(7) 1 calc R . P H 1
C73 C 0.23999(19) 0.0616(4) 0.31252(14) 0.118(3) Uani 0.785(9) 1 d D U P I 1
H73A H 0.2232 0.0310 0.2939 0.176 Uiso 0.785(9) 1 calc R . P I 1
H73B H 0.2237 0.0752 0.3255 0.176 Uiso 0.785(9) 1 calc R . P I 1
H73C H 0.2494 0.1107 0.3056 0.176 Uiso 0.785(9) 1 calc R . P I 1
C75 C 0.2624(2) -0.0642(4) 0.34371(15) 0.126(3) Uani 0.785(9) 1 d D U P I 1
H75A H 0.2862 -0.0960 0.3563 0.189 Uiso 0.785(9) 1 calc R . P I 1
H75B H 0.2465 -0.0499 0.3568 0.189 Uiso 0.785(9) 1 calc R . P I 1
H75C H 0.2453 -0.0954 0.3254 0.189 Uiso 0.785(9) 1 calc R . P I 1
C77 C 0.30157(18) -0.0115(4) 0.31170(13) 0.095(2) Uani 0.785(9) 1 d D U P I 1
H77A H 0.3252 -0.0435 0.3243 0.143 Uiso 0.785(9) 1 calc R . P I 1
H77B H 0.2843 -0.0428 0.2934 0.143 Uiso 0.785(9) 1 calc R . P I 1
H77C H 0.3110 0.0368 0.3042 0.143 Uiso 0.785(9) 1 calc R . P I 1
C85 C 0.33018(17) 0.3750(4) 0.50321(13) 0.107(2) Uani 0.884(7) 1 d D U P J 1
H85A H 0.3052 0.3435 0.4985 0.161 Uiso 0.884(7) 1 calc R . P J 1
H85B H 0.3409 0.3894 0.5258 0.161 Uiso 0.884(7) 1 calc R . P J 1
H85C H 0.3240 0.4237 0.4903 0.161 Uiso 0.884(7) 1 calc R . P J 1
C87 C 0.40167(16) 0.3744(4) 0.50264(13) 0.117(2) Uani 0.884(7) 1 d D U P J 1
H87A H 0.4137 0.3851 0.5255 0.176 Uiso 0.884(7) 1 calc R . P J 1
H87B H 0.4211 0.3442 0.4960 0.176 Uiso 0.884(7) 1 calc R . P J 1
H87C H 0.3953 0.4250 0.4910 0.176 Uiso 0.884(7) 1 calc R . P J 1
C89 C 0.37130(17) 0.2479(3) 0.51472(11) 0.0872(17) Uani 0.884(7) 1 d D U P J 1
H89A H 0.3460 0.2174 0.5099 0.131 Uiso 0.884(7) 1 calc R . P J 1
H89B H 0.3912 0.2162 0.5091 0.131 Uiso 0.884(7) 1 calc R . P J 1
H89C H 0.3825 0.2606 0.5374 0.131 Uiso 0.884(7) 1 calc R . P J 1
C93 C 0.2632(3) 0.6978(4) 0.38613(18) 0.123(3) Uani 0.736(6) 1 d D U P K 1
H93A H 0.2882 0.7139 0.3828 0.184 Uiso 0.736(6) 1 calc R . P K 1
H93B H 0.2423 0.6827 0.3657 0.184 Uiso 0.736(6) 1 calc R . P K 1
H93C H 0.2531 0.7424 0.3953 0.184 Uiso 0.736(6) 1 calc R . P K 1
C95 C 0.3060(2) 0.6486(5) 0.44058(16) 0.140(3) Uani 0.736(6) 1 d D U P K 1
H95A H 0.3306 0.6651 0.4368 0.209 Uiso 0.736(6) 1 calc R . P K 1
H95B H 0.2965 0.6926 0.4504 0.209 Uiso 0.736(6) 1 calc R . P K 1
H95C H 0.3124 0.6022 0.4548 0.209 Uiso 0.736(6) 1 calc R . P K 1
C97 C 0.2336(2) 0.6003(4) 0.4144(2) 0.142(3) Uani 0.736(6) 1 d D U P K 1
H97A H 0.2227 0.6455 0.4226 0.214 Uiso 0.736(6) 1 calc R . P K 1
H97B H 0.2132 0.5822 0.3943 0.214 Uiso 0.736(6) 1 calc R . P K 1
H97C H 0.2403 0.5565 0.4299 0.214 Uiso 0.736(6) 1 calc R . P K 1
C101 C 0.2534(3) 0.3469(7) 0.2769(3) 0.189(5) Uani 0.654(8) 1 d D U P L 1
H10D H 0.2748 0.3797 0.2738 0.284 Uiso 0.654(8) 1 calc R . P L 1
H10E H 0.2657 0.2984 0.2887 0.284 Uiso 0.654(8) 1 calc R . P L 1
H10F H 0.2331 0.3323 0.2562 0.284 Uiso 0.654(8) 1 calc R . P L 1
C103 C 0.2144(3) 0.4720(5) 0.2783(2) 0.155(4) Uani 0.654(8) 1 d D U P L 1
H10G H 0.2361 0.5036 0.2751 0.232 Uiso 0.654(8) 1 calc R . P L 1
H10H H 0.1935 0.4590 0.2576 0.232 Uiso 0.654(8) 1 calc R . P L 1
H10I H 0.2019 0.5028 0.2909 0.232 Uiso 0.654(8) 1 calc R . P L 1
C105 C 0.1989(2) 0.3443(6) 0.3011(2) 0.147(4) Uani 0.654(8) 1 d D U P L 1
H10J H 0.1779 0.3313 0.2805 0.220 Uiso 0.654(8) 1 calc R . P L 1
H10K H 0.2107 0.2949 0.3122 0.220 Uiso 0.654(8) 1 calc R . P L 1
H10L H 0.1865 0.3747 0.3139 0.220 Uiso 0.654(8) 1 calc R . P L 1
C3 C 0.5652(5) 0.6278(11) 0.3179(4) 0.101(5) Uani 0.308(16) 1 d D U P A 2
H3A H 0.5806 0.6777 0.3203 0.152 Uiso 0.308(16) 1 calc R . P A 2
H3B H 0.5842 0.5838 0.3272 0.152 Uiso 0.308(16) 1 calc R . P A 2
H3C H 0.5503 0.6173 0.2953 0.152 Uiso 0.308(16) 1 calc R . P A 2
C5 C 0.5586(5) 0.6433(10) 0.37132(14) 0.086(4) Uani 0.308(16) 1 d D U P A 2
H5A H 0.5393 0.6479 0.3824 0.129 Uiso 0.308(16) 1 calc R . P A 2
H5B H 0.5759 0.5961 0.3791 0.129 Uiso 0.308(16) 1 calc R . P A 2
H5C H 0.5758 0.6911 0.3754 0.129 Uiso 0.308(16) 1 calc R . P A 2
C7 C 0.5082(3) 0.7104(5) 0.3234(4) 0.069(4) Uani 0.308(16) 1 d D U P A 2
H7A H 0.4887 0.7151 0.3344 0.104 Uiso 0.308(16) 1 calc R . P A 2
H7B H 0.5258 0.7576 0.3279 0.104 Uiso 0.308(16) 1 calc R . P A 2
H7C H 0.4932 0.7062 0.3005 0.104 Uiso 0.308(16) 1 calc R . P A 2
C12 C 0.4327(2) 0.3459(4) 0.23434(14) 0.111(2) Uani 0.806(6) 1 d D U P B 2
H12A H 0.4177 0.3336 0.2119 0.167 Uiso 0.806(6) 1 calc R . P B 2
H12B H 0.4584 0.3729 0.2365 0.167 Uiso 0.806(6) 1 calc R . P B 2
H12C H 0.4388 0.2962 0.2466 0.167 Uiso 0.806(6) 1 calc R . P B 2
C14 C 0.3964(2) 0.4781(3) 0.22723(14) 0.122(3) Uani 0.806(6) 1 d D U P B 2
H14A H 0.3798 0.5127 0.2353 0.183 Uiso 0.806(6) 1 calc R . P B 2
H14B H 0.4218 0.5057 0.2290 0.183 Uiso 0.806(6) 1 calc R . P B 2
H14C H 0.3811 0.4653 0.2049 0.183 Uiso 0.806(6) 1 calc R . P B 2
C16 C 0.36684(18) 0.3581(4) 0.24461(17) 0.126(3) Uani 0.806(6) 1 d D U P B 2
H16A H 0.3505 0.3935 0.2526 0.189 Uiso 0.806(6) 1 calc R . P B 2
H16B H 0.3512 0.3445 0.2224 0.189 Uiso 0.806(6) 1 calc R . P B 2
H16C H 0.3734 0.3092 0.2574 0.189 Uiso 0.806(6) 1 calc R . P B 2
C19 C 0.5917(5) 0.1886(4) 0.2964(3) 0.093(4) Uani 0.305(6) 1 d D U P C 2
H19A H 0.5981 0.1534 0.3149 0.140 Uiso 0.305(6) 1 calc R . P C 2
H19B H 0.5654 0.1728 0.2803 0.140 Uiso 0.305(6) 1 calc R . P C 2
H19C H 0.6132 0.1843 0.2875 0.140 Uiso 0.305(6) 1 calc R . P C 2
C21 C 0.6300(3) 0.2993(10) 0.3315(3) 0.127(5) Uani 0.305(6) 1 d D U P C 2
H21A H 0.6365 0.2642 0.3501 0.191 Uiso 0.305(6) 1 calc R . P C 2
H21B H 0.6515 0.2948 0.3225 0.191 Uiso 0.305(6) 1 calc R . P C 2
H21C H 0.6285 0.3547 0.3380 0.191 Uiso 0.305(6) 1 calc R . P C 2
C23 C 0.5789(5) 0.3298(7) 0.2777(2) 0.106(4) Uani 0.305(6) 1 d D U P C 2
H23A H 0.5991 0.3221 0.2676 0.158 Uiso 0.305(6) 1 calc R . P C 2
H23B H 0.5516 0.3171 0.2624 0.158 Uiso 0.305(6) 1 calc R . P C 2
H23C H 0.5795 0.3855 0.2845 0.158 Uiso 0.305(6) 1 calc R . P C 2
C27 C 0.6337(3) 0.3599(10) 0.4242(3) 0.114(4) Uani 0.367(7) 1 d D U P D 2
H27A H 0.6388 0.3089 0.4156 0.171 Uiso 0.367(7) 1 calc R . P D 2
H27B H 0.6287 0.4015 0.4080 0.171 Uiso 0.367(7) 1 calc R . P D 2
H27C H 0.6577 0.3743 0.4428 0.171 Uiso 0.367(7) 1 calc R . P D 2
C29 C 0.6034(4) 0.2854(6) 0.4586(2) 0.109(4) Uani 0.367(7) 1 d D U P D 2
H29A H 0.6087 0.2350 0.4498 0.164 Uiso 0.367(7) 1 calc R . P D 2
H29B H 0.6270 0.2990 0.4776 0.164 Uiso 0.367(7) 1 calc R . P D 2
H29C H 0.5790 0.2797 0.4643 0.164 Uiso 0.367(7) 1 calc R . P D 2
C31 C 0.5879(4) 0.4312(5) 0.4474(3) 0.121(4) Uani 0.367(7) 1 d D U P D 2
H31A H 0.5639 0.4255 0.4534 0.182 Uiso 0.367(7) 1 calc R . P D 2
H31B H 0.6117 0.4458 0.4661 0.182 Uiso 0.367(7) 1 calc R . P D 2
H31C H 0.5828 0.4730 0.4312 0.182 Uiso 0.367(7) 1 calc R . P D 2
C35 C 0.5885(2) -0.0888(4) 0.41887(16) 0.117(3) Uani 0.793(7) 1 d D U P E 2
H35A H 0.5905 -0.0667 0.4395 0.176 Uiso 0.793(7) 1 calc R . P E 2
H35B H 0.5625 -0.1172 0.4094 0.176 Uiso 0.793(7) 1 calc R . P E 2
H35C H 0.6111 -0.1259 0.4218 0.176 Uiso 0.793(7) 1 calc R . P E 2
C37 C 0.63009(17) 0.0262(4) 0.41183(18) 0.120(3) Uani 0.793(7) 1 d D U P E 2
H37A H 0.6310 0.0694 0.3975 0.180 Uiso 0.793(7) 1 calc R . P E 2
H37B H 0.6311 0.0488 0.4321 0.180 Uiso 0.793(7) 1 calc R . P E 2
H37C H 0.6536 -0.0093 0.4155 0.180 Uiso 0.793(7) 1 calc R . P E 2
C39 C 0.5874(2) -0.0540(4) 0.36458(14) 0.139(3) Uani 0.793(7) 1 d D U P E 2
H39A H 0.5888 -0.0099 0.3508 0.209 Uiso 0.793(7) 1 calc R . P E 2
H39B H 0.6101 -0.0910 0.3673 0.209 Uiso 0.793(7) 1 calc R . P E 2
H39C H 0.5614 -0.0823 0.3549 0.209 Uiso 0.793(7) 1 calc R . P E 2
C44 C 0.4593(5) -0.0505(5) 0.2951(3) 0.115(4) Uani 0.310(7) 1 d D U P F 2
H44A H 0.4524 -0.0765 0.3119 0.172 Uiso 0.310(7) 1 calc R . P F 2
H44B H 0.4484 -0.0820 0.2755 0.172 Uiso 0.310(7) 1 calc R . P F 2
H44C H 0.4891 -0.0467 0.3016 0.172 Uiso 0.310(7) 1 calc R . P F 2
C46 C 0.4515(5) 0.0740(9) 0.2629(3) 0.127(5) Uani 0.310(7) 1 d D U P F 2
H46A H 0.4813 0.0779 0.2695 0.191 Uiso 0.310(7) 1 calc R . P F 2
H46B H 0.4406 0.0424 0.2434 0.191 Uiso 0.310(7) 1 calc R . P F 2
H46C H 0.4395 0.1276 0.2591 0.191 Uiso 0.310(7) 1 calc R . P F 2
C48 C 0.39415(19) 0.0271(12) 0.2791(4) 0.134(5) Uani 0.310(7) 1 d D U P F 2
H48A H 0.3874 0.0011 0.2960 0.201 Uiso 0.310(7) 1 calc R . P F 2
H48B H 0.3821 0.0806 0.2753 0.201 Uiso 0.310(7) 1 calc R . P F 2
H48C H 0.3832 -0.0046 0.2596 0.201 Uiso 0.310(7) 1 calc R . P F 2
C52 C 0.4121(3) -0.2263(4) 0.42012(17) 0.073(2) Uani 0.590(12) 1 d D U P G 2
H52A H 0.3871 -0.2025 0.4212 0.109 Uiso 0.590(12) 1 calc R . P G 2
H52B H 0.4076 -0.2834 0.4154 0.109 Uiso 0.590(12) 1 calc R . P G 2
H52C H 0.4345 -0.2194 0.4406 0.109 Uiso 0.590(12) 1 calc R . P G 2
C54 C 0.4626(2) -0.2218(5) 0.3917(3) 0.092(3) Uani 0.590(12) 1 d D U P G 2
H54A H 0.4848 -0.2168 0.4123 0.138 Uiso 0.590(12) 1 calc R . P G 2
H54B H 0.4578 -0.2783 0.3859 0.138 Uiso 0.590(12) 1 calc R . P G 2
H54C H 0.4699 -0.1937 0.3755 0.138 Uiso 0.590(12) 1 calc R . P G 2
C56 C 0.3872(3) -0.1915(5) 0.36147(15) 0.108(3) Uani 0.590(12) 1 d D U P G 2
H56A H 0.3627 -0.1677 0.3634 0.163 Uiso 0.590(12) 1 calc R . P G 2
H56B H 0.3941 -0.1632 0.3451 0.163 Uiso 0.590(12) 1 calc R . P G 2
H56C H 0.3820 -0.2478 0.3556 0.163 Uiso 0.590(12) 1 calc R . P G 2
C64 C 0.2652(2) -0.0161(11) 0.4591(5) 0.096(5) Uani 0.220(7) 1 d D U P H 2
H64A H 0.2494 -0.0267 0.4366 0.145 Uiso 0.220(7) 1 calc R . P H 2
H64B H 0.2565 -0.0528 0.4723 0.145 Uiso 0.220(7) 1 calc R . P H 2
H64C H 0.2604 0.0390 0.4641 0.145 Uiso 0.220(7) 1 calc R . P H 2
C66 C 0.3359(5) -0.0116(12) 0.50051(17) 0.103(5) Uani 0.220(7) 1 d D U P H 2
H66A H 0.3650 -0.0194 0.5044 0.155 Uiso 0.220(7) 1 calc R . P H 2
H66B H 0.3313 0.0435 0.5057 0.155 Uiso 0.220(7) 1 calc R . P H 2
H66C H 0.3275 -0.0483 0.5139 0.155 Uiso 0.220(7) 1 calc R . P H 2
C68 C 0.3185(6) -0.1133(5) 0.4568(5) 0.096(5) Uani 0.220(7) 1 d D U P H 2
H68A H 0.3023 -0.1232 0.4344 0.144 Uiso 0.220(7) 1 calc R . P H 2
H68B H 0.3476 -0.1199 0.4604 0.144 Uiso 0.220(7) 1 calc R . P H 2
H68C H 0.3106 -0.1512 0.4700 0.144 Uiso 0.220(7) 1 calc R . P H 2
C72 C 0.2648(7) 0.0774(8) 0.3069(3) 0.097(5) Uani 0.215(9) 1 d D U P I 2
H72A H 0.2540 0.1234 0.3148 0.145 Uiso 0.215(9) 1 calc R . P I 2
H72B H 0.2888 0.0937 0.3022 0.145 Uiso 0.215(9) 1 calc R . P I 2
H72C H 0.2437 0.0571 0.2875 0.145 Uiso 0.215(9) 1 calc R . P I 2
C74 C 0.2392(4) -0.0134(13) 0.3393(5) 0.097(5) Uani 0.215(9) 1 d D U P I 2
H74A H 0.2285 0.0327 0.3472 0.145 Uiso 0.215(9) 1 calc R . P I 2
H74B H 0.2181 -0.0334 0.3198 0.145 Uiso 0.215(9) 1 calc R . P I 2
H74C H 0.2467 -0.0555 0.3554 0.145 Uiso 0.215(9) 1 calc R . P I 2
C76 C 0.2936(6) -0.0598(8) 0.3198(5) 0.100(5) Uani 0.215(9) 1 d D U P I 2
H76A H 0.3177 -0.0436 0.3153 0.149 Uiso 0.215(9) 1 calc R . P I 2
H76B H 0.3011 -0.1020 0.3360 0.149 Uiso 0.215(9) 1 calc R . P I 2
H76C H 0.2726 -0.0798 0.3004 0.149 Uiso 0.215(9) 1 calc R . P I 2
C86 C 0.3764(8) 0.4124(6) 0.5033(6) 0.068(6) Uani 0.116(7) 1 d D U P J 2
H86A H 0.3536 0.4486 0.4926 0.101 Uiso 0.116(7) 1 calc R . P J 2
H86B H 0.3857 0.4205 0.5263 0.101 Uiso 0.116(7) 1 calc R . P J 2
H86C H 0.3990 0.4234 0.4960 0.101 Uiso 0.116(7) 1 calc R . P J 2
C88 C 0.3976(6) 0.2680(13) 0.5119(6) 0.076(6) Uani 0.116(7) 1 d D U P J 2
H88A H 0.3882 0.2129 0.5067 0.114 Uiso 0.116(7) 1 calc R . P J 2
H88B H 0.4203 0.2786 0.5046 0.114 Uiso 0.116(7) 1 calc R . P J 2
H88C H 0.4069 0.2757 0.5350 0.114 Uiso 0.116(7) 1 calc R . P J 2
C90 C 0.3259(6) 0.3081(18) 0.5057(7) 0.089(7) Uani 0.116(7) 1 d D U P J 2
H90A H 0.3171 0.2527 0.5006 0.133 Uiso 0.116(7) 1 calc R . P J 2
H90B H 0.3342 0.3164 0.5287 0.133 Uiso 0.116(7) 1 calc R . P J 2
H90C H 0.3032 0.3441 0.4945 0.133 Uiso 0.116(7) 1 calc R . P J 2
C94 C 0.2961(5) 0.7039(6) 0.4101(4) 0.116(5) Uani 0.264(6) 1 d D U P K 2
H94A H 0.2971 0.7149 0.3891 0.173 Uiso 0.264(6) 1 calc R . P K 2
H94B H 0.2823 0.7480 0.4164 0.173 Uiso 0.264(6) 1 calc R . P K 2
H94C H 0.3240 0.6984 0.4256 0.173 Uiso 0.264(6) 1 calc R . P K 2
C96 C 0.2705(6) 0.6079(9) 0.4416(2) 0.105(5) Uani 0.264(6) 1 d D U P K 2
H96A H 0.2553 0.5583 0.4404 0.158 Uiso 0.264(6) 1 calc R . P K 2
H96B H 0.2983 0.6021 0.4572 0.158 Uiso 0.264(6) 1 calc R . P K 2
H96C H 0.2566 0.6517 0.4480 0.158 Uiso 0.264(6) 1 calc R . P K 2
C98 C 0.2291(3) 0.6329(12) 0.3839(3) 0.122(5) Uani 0.264(6) 1 d D U P K 2
H98A H 0.2143 0.5830 0.3834 0.183 Uiso 0.264(6) 1 calc R . P K 2
H98B H 0.2146 0.6771 0.3895 0.183 Uiso 0.264(6) 1 calc R . P K 2
H98C H 0.2307 0.6427 0.3630 0.183 Uiso 0.264(6) 1 calc R . P K 2
C102 C 0.2387(5) 0.4164(11) 0.2649(2) 0.151(6) Uani 0.346(8) 1 d D U P L 2
H10M H 0.2626 0.3881 0.2639 0.226 Uiso 0.346(8) 1 calc R . P L 2
H10N H 0.2143 0.4011 0.2468 0.226 Uiso 0.346(8) 1 calc R . P L 2
H10O H 0.2430 0.4741 0.2644 0.226 Uiso 0.346(8) 1 calc R . P L 2
C104 C 0.1952(4) 0.4382(12) 0.2981(4) 0.187(6) Uani 0.346(8) 1 d D U P L 2
H10P H 0.1917 0.4236 0.3180 0.281 Uiso 0.346(8) 1 calc R . P L 2
H10Q H 0.1994 0.4959 0.2977 0.281 Uiso 0.346(8) 1 calc R . P L 2
H10R H 0.1707 0.4229 0.2801 0.281 Uiso 0.346(8) 1 calc R . P L 2
C106 C 0.2273(6) 0.3038(5) 0.2978(4) 0.150(5) Uani 0.346(8) 1 d D U P L 2
H10S H 0.2234 0.2906 0.3177 0.225 Uiso 0.346(8) 1 calc R . P L 2
H10T H 0.2033 0.2864 0.2798 0.225 Uiso 0.346(8) 1 calc R . P L 2
H10U H 0.2517 0.2767 0.2972 0.225 Uiso 0.346(8) 1 calc R . P L 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9118(15) . ?
Cr1 F8 1.9100(16) . ?
Cr1 O7 1.938(2) . ?
Cr1 O9 1.958(2) . ?
Cr1 O36 1.9544(19) . ?
Cr1 O38 1.957(2) . ?
Cr2 F1 1.9006(17) . ?
Cr2 F2 1.9052(16) . ?
Cr2 O8 1.950(2) . ?
Cr2 O10 1.949(2) . ?
Cr2 O11 1.948(2) . ?
Cr2 O13 1.960(2) . ?
Cr3 F2 1.9044(16) . ?
Cr3 F3 1.9037(17) . ?
Cr3 O12 1.953(3) . ?
Cr3 O14 1.952(2) . ?
Cr3 O15 1.947(2) . ?
Cr3 O17 1.951(2) . ?
Cr4 F3 1.9155(16) . ?
Cr4 F4 1.9138(17) . ?
Cr4 O16 1.949(3) . ?
Cr4 O18 1.954(2) . ?
Cr4 O19 1.944(2) . ?
Cr4 O21 1.943(2) . ?
Cr5 F4 1.9149(17) . ?
Cr5 F5 1.9094(16) . ?
Cr5 O20 1.944(2) . ?
Cr5 O22 1.950(2) . ?
Cr5 O23 1.955(2) . ?
Cr5 O25 1.960(2) . ?
Cr6 F5 1.9024(17) . ?
Cr6 F6 1.9042(16) . ?
Cr6 O24 1.953(2) . ?
Cr6 O26 1.952(2) . ?
Cr6 O27 1.949(2) . ?
Cr6 O29 1.963(2) . ?
Cr7 F6 1.9084(16) . ?
Cr7 F7 1.8955(16) . ?
Cr7 O28 1.953(2) . ?
Cr7 O30 1.951(2) . ?
Cr7 O31 1.955(2) . ?
Cr7 O33 1.950(2) . ?
Cr8 F7 1.9086(15) . ?
Cr8 F8 1.9167(16) . ?
Cr8 O32 1.949(2) . ?
Cr8 O34 1.957(2) . ?
Cr8 O35 1.950(2) . ?
Cr8 O37 1.952(2) . ?
O7 C1 1.250(4) . ?
O8 C1 1.243(4) . ?
O9 C9 1.253(4) . ?
O10 C9 1.258(4) . ?
O11 C17 1.242(4) . ?
O12 C17 1.223(4) . ?
O13 C25 1.248(4) . ?
O14 C25 1.242(4) . ?
O15 C33 1.236(4) . ?
O16 C33 1.224(4) . ?
O17 C41 1.240(4) . ?
O18 C41 1.241(4) . ?
O19 C49 1.235(4) . ?
O20 C49 1.247(4) . ?
O21 C57 1.248(4) . ?
O22 C57 1.246(4) . ?
O23 C62 1.246(4) . ?
O24 C62 1.253(4) . ?
O25 C70 1.249(4) . ?
O26 C70 1.254(4) . ?
O27 C78 1.243(4) . ?
O28 C78 1.256(4) . ?
O29 C83 1.253(4) . ?
O30 C83 1.254(4) . ?
O31 C91 1.251(4) . ?
O32 C91 1.253(4) . ?
O33 C99 1.250(4) . ?
O34 C99 1.252(4) . ?
O35 C107 1.249(4) . ?
O36 C107 1.248(4) . ?
O37 C112 1.255(4) . ?
O38 C112 1.251(4) . ?
C1 C2 1.527(3) . ?
C2 C4 1.528(3) . ?
C2 C6 1.526(3) . ?
C2 C8 1.526(3) . ?
C2 C3 1.527(3) . ?
C2 C5 1.530(3) . ?
C2 C7 1.529(3) . ?
C9 C10 1.523(3) . ?
C10 C11 1.524(3) . ?
C10 C13 1.524(3) . ?
C10 C15 1.523(3) . ?
C10 C12 1.522(3) . ?
C10 C14 1.524(3) . ?
C10 C16 1.523(3) . ?
C17 C18 1.515(3) . ?
C18 C20 1.513(3) . ?
C18 C22 1.516(3) . ?
C18 C24 1.517(3) . ?
C18 C19 1.516(3) . ?
C18 C21 1.516(3) . ?
C18 C23 1.514(3) . ?
C25 C26 1.520(3) . ?
C26 C28 1.519(3) . ?
C26 C30 1.518(3) . ?
C26 C32 1.520(3) . ?
C26 C27 1.518(3) . ?
C26 C29 1.519(3) . ?
C26 C31 1.518(3) . ?
C33 C34 1.512(3) . ?
C34 C36 1.511(3) . ?
C34 C38 1.511(3) . ?
C34 C40 1.511(3) . ?
C34 C35 1.510(3) . ?
C34 C37 1.511(3) . ?
C34 C39 1.511(3) . ?
C41 C42 1.517(3) . ?
C42 C43 1.514(3) . ?
C42 C45 1.515(3) . ?
C42 C47 1.519(3) . ?
C42 C44 1.518(3) . ?
C42 C46 1.515(3) . ?
C42 C48 1.516(3) . ?
C49 C50 1.531(3) . ?
C50 C51 1.530(3) . ?
C50 C53 1.533(3) . ?
C50 C55 1.533(3) . ?
C50 C52 1.534(3) . ?
C50 C54 1.530(3) . ?
C50 C56 1.530(3) . ?
C57 C58 1.521(5) . ?
C58 C59 1.518(7) . ?
C58 C60 1.508(7) . ?
C58 C61 1.523(7) . ?
C62 C63 1.517(3) . ?
C63 C65 1.517(3) . ?
C63 C67 1.515(3) . ?
C63 C69 1.517(3) . ?
C63 C64 1.516(3) . ?
C63 C66 1.516(3) . ?
C63 C68 1.517(3) . ?
C70 C71 1.514(3) . ?
C71 C73 1.510(3) . ?
C71 C75 1.514(3) . ?
C71 C77 1.514(3) . ?
C71 C72 1.514(3) . ?
C71 C74 1.513(3) . ?
C71 C76 1.512(3) . ?
C78 C79 1.522(5) . ?
C79 C80 1.536(6) . ?
C79 C81 1.538(6) . ?
C79 C82 1.520(7) . ?
C83 C84 1.520(3) . ?
C84 C85 1.521(3) . ?
C84 C87 1.520(3) . ?
C84 C89 1.520(3) . ?
C84 C86 1.520(3) . ?
C84 C88 1.520(3) . ?
C84 C90 1.520(3) . ?
C91 C92 1.518(3) . ?
C92 C93 1.519(3) . ?
C92 C95 1.519(3) . ?
C92 C97 1.517(3) . ?
C92 C94 1.517(3) . ?
C92 C96 1.518(3) . ?
C92 C98 1.518(3) . ?
C99 C100 1.520(3) . ?
C100 C101 1.520(4) . ?
C100 C103 1.521(4) . ?
C100 C105 1.519(4) . ?
C100 C102 1.519(4) . ?
C100 C104 1.520(4) . ?
C100 C106 1.520(4) . ?
C107 C108 1.526(4) . ?
C108 C109 1.527(5) . ?
C108 C110 1.536(5) . ?
C108 C111 1.521(5) . ?
C112 C113 1.527(4) . ?
C113 C114 1.529(5) . ?
C113 C115 1.513(6) . ?
C113 C116 1.530(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 O7 92.65(8) . . ?
F1 Cr1 O9 90.38(8) . . ?
F1 Cr1 O36 177.38(8) . . ?
F1 Cr1 O38 85.23(8) . . ?
F8 Cr1 F1 90.73(7) . . ?
F8 Cr1 O7 175.93(8) . . ?
F8 Cr1 O9 90.01(8) . . ?
F8 Cr1 O36 90.16(8) . . ?
F8 Cr1 O38 90.09(8) . . ?
O7 Cr1 O9 92.25(10) . . ?
O7 Cr1 O36 86.57(9) . . ?
O7 Cr1 O38 87.92(9) . . ?
O36 Cr1 O9 87.16(9) . . ?
O36 Cr1 O38 97.23(9) . . ?
O38 Cr1 O9 175.61(9) . . ?
F1 Cr2 F2 89.02(7) . . ?
F1 Cr2 O8 91.96(9) . . ?
F1 Cr2 O10 90.72(8) . . ?
F1 Cr2 O11 178.41(9) . . ?
F1 Cr2 O13 90.72(9) . . ?
F2 Cr2 O8 178.68(10) . . ?
F2 Cr2 O10 89.08(9) . . ?
F2 Cr2 O11 92.20(9) . . ?
F2 Cr2 O13 91.86(9) . . ?
O8 Cr2 O13 87.25(12) . . ?
O10 Cr2 O8 91.78(12) . . ?
O10 Cr2 O13 178.29(11) . . ?
O11 Cr2 O8 86.83(11) . . ?
O11 Cr2 O10 88.28(11) . . ?
O11 Cr2 O13 90.26(12) . . ?
F2 Cr3 O12 91.06(9) . . ?
F2 Cr3 O14 92.33(9) . . ?
F2 Cr3 O15 176.55(10) . . ?
F2 Cr3 O17 89.84(9) . . ?
F3 Cr3 F2 90.46(7) . . ?
F3 Cr3 O12 178.18(9) . . ?
F3 Cr3 O14 90.66(10) . . ?
F3 Cr3 O15 92.98(10) . . ?
F3 Cr3 O17 90.71(9) . . ?
O14 Cr3 O12 90.28(13) . . ?
O15 Cr3 O12 85.50(11) . . ?
O15 Cr3 O14 87.45(12) . . ?
O15 Cr3 O17 90.30(13) . . ?
O17 Cr3 O12 88.29(12) . . ?
O17 Cr3 O14 177.43(12) . . ?
F3 Cr4 O16 92.26(9) . . ?
F3 Cr4 O18 90.35(9) . . ?
F3 Cr4 O19 176.50(10) . . ?
F3 Cr4 O21 87.28(9) . . ?
F4 Cr4 F3 92.11(7) . . ?
F4 Cr4 O16 175.46(9) . . ?
F4 Cr4 O18 89.99(10) . . ?
F4 Cr4 O19 90.52(10) . . ?
F4 Cr4 O21 90.41(8) . . ?
O16 Cr4 O18 91.22(12) . . ?
O19 Cr4 O16 85.17(11) . . ?
O19 Cr4 O18 87.34(11) . . ?
O21 Cr4 O16 88.56(11) . . ?
O21 Cr4 O18 177.61(11) . . ?
O21 Cr4 O19 95.02(11) . . ?
F4 Cr5 O20 92.02(9) . . ?
F4 Cr5 O22 90.26(8) . . ?
F4 Cr5 O23 177.78(9) . . ?
F4 Cr5 O25 90.49(9) . . ?
F5 Cr5 F4 89.88(7) . . ?
F5 Cr5 O20 177.33(9) . . ?
F5 Cr5 O22 87.58(8) . . ?
F5 Cr5 O23 91.99(9) . . ?
F5 Cr5 O25 91.16(8) . . ?
O20 Cr5 O22 94.29(10) . . ?
O20 Cr5 O23 86.15(10) . . ?
O20 Cr5 O25 86.95(10) . . ?
O22 Cr5 O23 88.63(10) . . ?
O22 Cr5 O25 178.53(10) . . ?
O23 Cr5 O25 90.67(11) . . ?
F5 Cr6 F6 89.84(7) . . ?
F5 Cr6 O24 93.17(9) . . ?
F5 Cr6 O26 91.51(9) . . ?
F5 Cr6 O27 179.56(10) . . ?
F5 Cr6 O29 89.24(8) . . ?
F6 Cr6 O24 176.99(9) . . ?
F6 Cr6 O26 90.12(9) . . ?
F6 Cr6 O27 90.05(9) . . ?
F6 Cr6 O29 92.36(8) . . ?
O24 Cr6 O29 87.79(10) . . ?
O26 Cr6 O24 89.69(10) . . ?
O26 Cr6 O29 177.41(10) . . ?
O27 Cr6 O24 86.94(10) . . ?
O27 Cr6 O26 88.07(10) . . ?
O27 Cr6 O29 91.18(10) . . ?
F6 Cr7 O28 92.45(8) . . ?
F6 Cr7 O30 90.97(8) . . ?
F6 Cr7 O31 178.39(9) . . ?
F6 Cr7 O33 89.23(8) . . ?
F7 Cr7 F6 89.17(7) . . ?
F7 Cr7 O28 177.83(9) . . ?
F7 Cr7 O30 90.53(8) . . ?
F7 Cr7 O31 91.69(8) . . ?
F7 Cr7 O33 91.14(8) . . ?
O28 Cr7 O31 86.72(9) . . ?
O30 Cr7 O28 90.89(10) . . ?
O30 Cr7 O31 87.67(10) . . ?
O33 Cr7 O28 87.43(10) . . ?
O33 Cr7 O30 178.32(10) . . ?
O33 Cr7 O31 92.11(10) . . ?
F7 Cr8 F8 89.51(7) . . ?
F7 Cr8 O32 93.54(8) . . ?
F7 Cr8 O34 90.37(8) . . ?
F7 Cr8 O35 177.79(9) . . ?
F7 Cr8 O37 85.30(8) . . ?
F8 Cr8 O32 176.19(8) . . ?
F8 Cr8 O34 90.54(9) . . ?
F8 Cr8 O35 90.45(8) . . ?
F8 Cr8 O37 90.37(8) . . ?
O32 Cr8 O34 91.73(11) . . ?
O32 Cr8 O35 86.60(9) . . ?
O32 Cr8 O37 87.60(10) . . ?
O35 Cr8 O34 87.42(10) . . ?
O35 Cr8 O37 96.91(9) . . ?
O37 Cr8 O34 175.57(9) . . ?
Cr2 F1 Cr1 124.99(8) . . ?
Cr3 F2 Cr2 124.38(9) . . ?
Cr3 F3 Cr4 124.35(8) . . ?
Cr4 F4 Cr5 124.47(8) . . ?
Cr6 F5 Cr5 124.20(8) . . ?
Cr6 F6 Cr7 123.53(9) . . ?
Cr7 F7 Cr8 123.90(8) . . ?
Cr1 F8 Cr8 125.02(8) . . ?
C1 O7 Cr1 134.81(19) . . ?
C1 O8 Cr2 133.8(2) . . ?
C9 O9 Cr1 133.1(2) . . ?
C9 O10 Cr2 135.2(2) . . ?
C17 O11 Cr2 134.5(2) . . ?
C17 O12 Cr3 134.8(2) . . ?
C25 O13 Cr2 133.7(2) . . ?
C25 O14 Cr3 135.4(2) . . ?
C33 O15 Cr3 134.1(2) . . ?
C33 O16 Cr4 135.8(2) . . ?
C41 O17 Cr3 135.1(2) . . ?
C41 O18 Cr4 134.0(2) . . ?
C49 O19 Cr4 134.5(2) . . ?
C49 O20 Cr5 133.3(2) . . ?
C57 O21 Cr4 133.8(2) . . ?
C57 O22 Cr5 132.7(2) . . ?
C62 O23 Cr5 131.2(2) . . ?
C62 O24 Cr6 135.0(2) . . ?
C70 O25 Cr5 136.27(19) . . ?
C70 O26 Cr6 130.7(2) . . ?
C78 O27 Cr6 129.7(2) . . ?
C78 O28 Cr7 133.3(2) . . ?
C83 O29 Cr6 135.30(19) . . ?
C83 O30 Cr7 128.92(19) . . ?
C91 O31 Cr7 131.0(2) . . ?
C91 O32 Cr8 134.1(2) . . ?
C99 O33 Cr7 134.8(2) . . ?
C99 O34 Cr8 129.6(2) . . ?
C107 O35 Cr8 133.2(2) . . ?
C107 O36 Cr1 134.06(19) . . ?
C112 O37 Cr8 130.74(18) . . ?
C112 O38 Cr1 130.90(19) . . ?
O7 C1 C2 116.7(3) . . ?
O8 C1 O7 125.7(3) . . ?
O8 C1 C2 117.6(3) . . ?
C1 C2 C4 109.2(4) . . ?
C1 C2 C5 100.5(7) . . ?
C1 C2 C7 109.5(5) . . ?
C6 C2 C1 108.9(4) . . ?
C6 C2 C4 109.3(2) . . ?
C8 C2 C1 110.6(4) . . ?
C8 C2 C4 109.3(2) . . ?
C8 C2 C6 109.6(3) . . ?
C3 C2 C1 119.0(8) . . ?
C3 C2 C5 109.3(3) . . ?
C3 C2 C7 109.3(3) . . ?
C7 C2 C5 108.7(3) . . ?
O9 C9 O10 125.4(3) . . ?
O9 C9 C10 116.2(3) . . ?
O10 C9 C10 118.4(3) . . ?
C9 C10 C11 107.4(8) . . ?
C9 C10 C14 109.0(3) . . ?
C9 C10 C16 106.5(4) . . ?
C13 C10 C9 103.4(9) . . ?
C13 C10 C11 109.8(3) . . ?
C15 C10 C9 116.1(8) . . ?
C15 C10 C11 109.9(3) . . ?
C15 C10 C13 109.9(3) . . ?
C12 C10 C9 111.6(3) . . ?
C12 C10 C14 109.9(2) . . ?
C12 C10 C16 110.3(2) . . ?
C16 C10 C14 109.5(2) . . ?
O11 C17 C18 116.6(3) . . ?
O12 C17 O11 125.6(3) . . ?
O12 C17 C18 117.7(3) . . ?
C17 C18 C22 112.3(4) . . ?
C17 C18 C24 104.8(4) . . ?
C17 C18 C19 110.1(6) . . ?
C17 C18 C21 102.8(7) . . ?
C20 C18 C17 111.4(4) . . ?
C20 C18 C22 109.7(2) . . ?
C20 C18 C24 109.5(3) . . ?
C22 C18 C24 108.8(3) . . ?
C19 C18 C21 109.1(3) . . ?
C23 C18 C17 115.6(6) . . ?
C23 C18 C19 109.5(3) . . ?
C23 C18 C21 109.4(3) . . ?
O13 C25 C26 117.5(3) . . ?
O14 C25 O13 124.9(3) . . ?
O14 C25 C26 117.5(3) . . ?
C28 C26 C25 110.2(4) . . ?
C28 C26 C32 109.9(3) . . ?
C30 C26 C25 107.0(4) . . ?
C30 C26 C28 110.0(3) . . ?
C30 C26 C32 109.8(3) . . ?
C32 C26 C25 109.9(4) . . ?
C27 C26 C25 105.2(5) . . ?
C27 C26 C29 109.9(3) . . ?
C29 C26 C25 109.5(5) . . ?
C31 C26 C25 112.0(6) . . ?
C31 C26 C27 110.2(3) . . ?
C31 C26 C29 110.1(3) . . ?
O15 C33 C34 117.3(3) . . ?
O16 C33 O15 125.6(3) . . ?
O16 C33 C34 117.0(3) . . ?
C36 C34 C33 106.4(8) . . ?
C36 C34 C38 110.4(3) . . ?
C36 C34 C40 110.3(3) . . ?
C38 C34 C33 113.9(7) . . ?
C38 C34 C40 110.3(3) . . ?
C40 C34 C33 105.3(8) . . ?
C35 C34 C33 111.1(4) . . ?
C35 C34 C37 110.3(2) . . ?
C35 C34 C39 110.5(2) . . ?
C37 C34 C33 108.5(4) . . ?
C39 C34 C33 105.8(4) . . ?
C39 C34 C37 110.5(2) . . ?
O17 C41 O18 125.7(3) . . ?
O17 C41 C42 116.2(3) . . ?
O18 C41 C42 118.0(3) . . ?
C41 C42 C47 107.0(4) . . ?
C41 C42 C44 99.3(6) . . ?
C43 C42 C41 112.8(4) . . ?
C43 C42 C45 110.2(3) . . ?
C43 C42 C47 109.1(3) . . ?
C45 C42 C41 108.6(4) . . ?
C45 C42 C47 109.0(3) . . ?
C46 C42 C41 116.9(6) . . ?
C46 C42 C44 109.4(3) . . ?
C46 C42 C48 109.8(3) . . ?
C48 C42 C41 111.6(7) . . ?
C48 C42 C44 109.2(3) . . ?
O19 C49 O20 125.7(3) . . ?
O19 C49 C50 117.0(3) . . ?
O20 C49 C50 117.3(3) . . ?
C49 C50 C53 109.4(5) . . ?
C49 C50 C55 102.0(5) . . ?
C49 C50 C52 108.7(3) . . ?
C51 C50 C49 114.1(5) . . ?
C51 C50 C53 110.6(3) . . ?
C51 C50 C55 110.6(3) . . ?
C53 C50 C55 109.8(2) . . ?
C54 C50 C49 110.9(4) . . ?
C54 C50 C52 110.1(2) . . ?
C54 C50 C56 111.1(2) . . ?
C56 C50 C49 105.7(4) . . ?
C56 C50 C52 110.2(2) . . ?
O21 C57 C58 117.2(3) . . ?
O22 C57 O21 125.4(3) . . ?
O22 C57 C58 117.3(3) . . ?
C57 C58 C61 110.8(4) . . ?
C59 C58 C57 110.7(4) . . ?
C59 C58 C61 109.1(4) . . ?
C60 C58 C57 104.4(3) . . ?
C60 C58 C59 110.8(5) . . ?
C60 C58 C61 111.1(5) . . ?
O23 C62 O24 125.9(3) . . ?
O23 C62 C63 118.2(3) . . ?
O24 C62 C63 116.0(3) . . ?
C62 C63 C65 107.6(3) . . ?
C62 C63 C69 107.4(4) . . ?
C67 C63 C62 111.8(3) . . ?
C67 C63 C65 109.9(2) . . ?
C67 C63 C69 110.3(2) . . ?
C69 C63 C65 109.7(2) . . ?
C64 C63 C62 113.6(7) . . ?
C64 C63 C68 110.1(3) . . ?
C66 C63 C62 107.3(8) . . ?
C66 C63 C64 110.2(3) . . ?
C66 C63 C68 110.1(3) . . ?
C68 C63 C62 105.4(7) . . ?
O25 C70 O26 125.5(3) . . ?
O25 C70 C71 116.1(3) . . ?
O26 C70 C71 118.3(3) . . ?
C70 C71 C75 106.8(3) . . ?
C70 C71 C77 109.1(3) . . ?
C70 C71 C72 102.9(7) . . ?
C73 C71 C70 112.7(3) . . ?
C73 C71 C75 109.8(2) . . ?
C73 C71 C77 109.5(2) . . ?
C77 C71 C75 108.8(2) . . ?
C74 C71 C70 106.1(7) . . ?
C74 C71 C72 109.1(3) . . ?
C76 C71 C70 119.2(8) . . ?
C76 C71 C72 109.4(3) . . ?
C76 C71 C74 109.6(3) . . ?
O27 C78 O28 126.0(3) . . ?
O27 C78 C79 116.1(3) . . ?
O28 C78 C79 117.8(3) . . ?
C78 C79 C80 107.0(4) . . ?
C78 C79 C81 110.8(3) . . ?
C80 C79 C81 110.5(4) . . ?
C82 C79 C78 107.8(4) . . ?
C82 C79 C80 109.1(4) . . ?
C82 C79 C81 111.5(4) . . ?
O29 C83 O30 125.1(3) . . ?
O29 C83 C84 117.7(3) . . ?
O30 C83 C84 117.1(3) . . ?
C83 C84 C85 105.7(3) . . ?
C83 C84 C89 111.6(3) . . ?
C87 C84 C83 109.1(3) . . ?
C87 C84 C85 110.0(2) . . ?
C87 C84 C89 110.2(2) . . ?
C89 C84 C85 110.2(2) . . ?
C86 C84 C83 113.2(10) . . ?
C86 C84 C88 110.2(3) . . ?
C86 C84 C90 110.2(3) . . ?
C88 C84 C83 111.1(11) . . ?
C88 C84 C90 110.2(3) . . ?
C90 C84 C83 101.6(11) . . ?
O31 C91 O32 125.6(3) . . ?
O31 C91 C92 117.3(3) . . ?
O32 C91 C92 117.0(3) . . ?
C91 C92 C93 111.5(4) . . ?
C91 C92 C95 105.5(4) . . ?
C91 C92 C98 101.3(8) . . ?
C95 C92 C93 109.9(3) . . ?
C97 C92 C91 109.4(4) . . ?
C97 C92 C93 110.3(2) . . ?
C97 C92 C95 110.2(3) . . ?
C94 C92 C91 112.8(7) . . ?
C94 C92 C96 110.4(3) . . ?
C94 C92 C98 110.2(3) . . ?
C96 C92 C91 111.6(6) . . ?
C96 C92 C98 110.1(3) . . ?
O33 C99 O34 126.4(3) . . ?
O33 C99 C100 117.0(3) . . ?
O34 C99 C100 116.6(3) . . ?
C99 C100 C101 105.4(5) . . ?
C99 C100 C103 107.5(5) . . ?
C99 C100 C106 105.7(6) . . ?
C101 C100 C103 110.0(3) . . ?
C105 C100 C99 113.2(4) . . ?
C105 C100 C101 110.4(3) . . ?
C105 C100 C103 110.1(3) . . ?
C102 C100 C99 116.8(7) . . ?
C102 C100 C104 110.4(3) . . ?
C102 C100 C106 110.3(3) . . ?
C104 C100 C99 103.1(8) . . ?
C104 C100 C106 110.2(3) . . ?
O35 C107 C108 116.4(3) . . ?
O36 C107 O35 125.4(3) . . ?
O36 C107 C108 118.2(3) . . ?
C107 C108 C109 105.0(3) . . ?
C107 C108 C110 110.3(3) . . ?
C109 C108 C110 110.5(4) . . ?
C111 C108 C107 110.8(3) . . ?
C111 C108 C109 109.9(3) . . ?
C111 C108 C110 110.2(3) . . ?
O37 C112 C113 117.5(3) . . ?
O38 C112 O37 124.3(3) . . ?
O38 C112 C113 118.0(3) . . ?
C112 C113 C114 103.8(3) . . ?
C112 C113 C116 111.2(3) . . ?
C114 C113 C116 109.3(4) . . ?
C115 C113 C112 111.4(3) . . ?
C115 C113 C114 110.3(4) . . ?
C115 C113 C116 110.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.410
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw106_7_240_00
_database_code_depnum_ccdc_archive 'CCDC 1920768'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.43(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O32.86 S0.43'
_chemical_formula_weight         2213.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8365(12)
_cell_length_b                   16.6328(3)
_cell_length_c                   44.8540(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.361(4)
_cell_angle_gamma                90
_cell_volume                     24204.3(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21489
_cell_measurement_temperature    240.0
_cell_measurement_theta_max      26.5000
_cell_measurement_theta_min      3.4670
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9262
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            73435
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_temperature      240.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   1.00   12.21    --   17.70  36.00  87.00   25
  2  ω    -29.00 106.00   1.00   12.21    --   17.70  29.00   0.00  135
  3  ω    -68.00 -24.00   1.00   12.21    --   17.70  14.00-120.00   44
  4  ω    -12.00  49.00   1.00   12.21    --   17.70  14.00-120.00   61
  5  ω     64.00 107.00   1.00   12.21    --   17.70  14.00-120.00   43
  6  ω    -70.00 -44.00   1.00   12.21    --   17.70  29.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18241
_reflns_number_total             24503
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24503
_refine_ls_number_restraints     1001
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+22.5473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 O74-O6
 2.4 with sigma of 0.02
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C32 \\sim C31 \\sim C30 \\sim C29 \\sim C34 \\sim C33: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
4. Rigid body (RIGU) restrains
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57465(2) 0.51761(2) 0.66344(2) 0.03493(10) Uani 1 1 d . . . . .
Cr2 Cr 0.49811(2) 0.38661(3) 0.65892(2) 0.04265(11) Uani 1 1 d . . . . .
Cr3 Cr 0.48158(2) 0.19060(3) 0.63832(2) 0.04422(12) Uani 1 1 d . . . . .
Cr4 Cr 0.52995(2) 0.05229(2) 0.60892(2) 0.04265(11) Uani 1 1 d . . . . .
Cr5 Cr 0.61260(2) 0.04856(2) 0.58562(2) 0.03913(11) Uani 1 1 d . . . . .
Cr6 Cr 0.68793(2) 0.18145(2) 0.59032(2) 0.04095(11) Uani 1 1 d . . . . .
Cr7 Cr 0.69768(2) 0.38117(2) 0.60346(2) 0.03829(11) Uani 1 1 d . . . . .
Cr8 Cr 0.65886(2) 0.51404(2) 0.64181(2) 0.03612(10) Uani 1 1 d . . . . .
F1 F 0.53985(4) 0.42753(8) 0.64485(3) 0.0391(3) Uani 1 1 d . . . . .
F2 F 0.51688(4) 0.28024(8) 0.65580(3) 0.0401(3) Uani 1 1 d . . . . .
F3 F 0.51447(5) 0.16073(8) 0.61402(3) 0.0391(3) Uani 1 1 d . . . . .
F4 F 0.58449(5) 0.08479(8) 0.61299(3) 0.0402(3) Uani 1 1 d . . . . .
F5 F 0.63222(4) 0.15547(8) 0.58426(3) 0.0389(3) Uani 1 1 d . . . . .
F6 F 0.68425(4) 0.27557(8) 0.61355(3) 0.0404(3) Uani 1 1 d . . . . .
F7 F 0.65376(4) 0.42299(8) 0.61450(3) 0.0375(3) Uani 1 1 d . . . . .
F8 F 0.62084(4) 0.46436(8) 0.65835(3) 0.0371(3) Uani 1 1 d . . . . .
O7 O 0.52946(6) 0.57887(11) 0.66805(5) 0.0508(5) Uani 1 1 d . . . . .
O8 O 0.47754(7) 0.49468(12) 0.66162(7) 0.0680(7) Uani 1 1 d . . . . .
O9 O 0.58911(6) 0.46986(12) 0.70616(4) 0.0484(5) Uani 1 1 d . . . . .
O10 O 0.53602(7) 0.39085(12) 0.70359(5) 0.0538(5) Uani 1 1 d . . . . .
O11 O 0.45565(7) 0.34709(13) 0.67422(6) 0.0659(6) Uani 1 1 d . . . . .
O12 O 0.44767(8) 0.21785(14) 0.66334(7) 0.0741(7) Uani 1 1 d . . . . .
O13 O 0.45881(7) 0.38299(12) 0.61446(6) 0.0639(6) Uani 1 1 d . . . . .
O14 O 0.44557(6) 0.25461(13) 0.60246(5) 0.0617(6) Uani 1 1 d . . . . .
O15 O 0.44343(8) 0.10116(14) 0.62174(7) 0.0793(8) Uani 1 1 d . . . . .
O16 O 0.47530(8) 0.01155(13) 0.60333(7) 0.0698(7) Uani 1 1 d . . . . .
O17 O 0.51547(8) 0.12400(13) 0.67407(5) 0.0646(6) Uani 1 1 d . . . . .
O18 O 0.54864(8) 0.03555(14) 0.65523(5) 0.0636(6) Uani 1 1 d . . . . .
O19 O 0.54393(8) -0.05994(12) 0.60547(6) 0.0688(7) Uani 1 1 d . . . . .
O20 O 0.59513(7) -0.06249(11) 0.58725(5) 0.0561(5) Uani 1 1 d . . . . .
O21 O 0.51039(6) 0.07289(13) 0.56294(5) 0.0549(5) Uani 1 1 d . . . . .
O22 O 0.56445(6) 0.07622(12) 0.54792(4) 0.0497(5) Uani 1 1 d . . . . .
O23 O 0.63955(7) 0.00855(12) 0.55692(5) 0.0576(5) Uani 1 1 d . . . . .
O24 O 0.69467(7) 0.08636(12) 0.56700(6) 0.0599(6) Uani 1 1 d . . . . .
O25 O 0.66174(6) 0.02271(11) 0.62318(5) 0.0523(5) Uani 1 1 d . . . . .
O26 O 0.70835(6) 0.12013(12) 0.63022(5) 0.0559(5) Uani 1 1 d . . . . .
O27 O 0.74506(6) 0.20786(12) 0.59683(6) 0.0581(6) Uani 1 1 d . . . . .
O28 O 0.74420(6) 0.34160(12) 0.59301(5) 0.0521(5) Uani 1 1 d . . . . .
O29 O 0.66833(6) 0.23906(11) 0.54924(4) 0.0491(5) Uani 1 1 d . . . . .
O30 O 0.66062(6) 0.36857(12) 0.55895(5) 0.0508(5) Uani 1 1 d . . . . .
O31 O 0.71124(7) 0.48831(12) 0.59188(5) 0.0572(5) Uani 1 1 d . . . . .
O32 O 0.69598(6) 0.57101(12) 0.62513(5) 0.0551(5) Uani 1 1 d . . . . .
O33 O 0.73607(6) 0.39295(12) 0.64762(5) 0.0515(5) Uani 1 1 d . . . . .
O34 O 0.70531(6) 0.46278(13) 0.67541(5) 0.0553(5) Uani 1 1 d . . . . .
O35 O 0.66578(6) 0.60484(11) 0.67100(5) 0.0494(5) Uani 1 1 d . . . . .
O36 O 0.61014(6) 0.60828(10) 0.68437(5) 0.0454(5) Uani 1 1 d . . . . .
O37 O 0.61294(6) 0.55899(11) 0.60599(4) 0.0429(4) Uani 1 1 d . . . . .
O38 O 0.55745(5) 0.55805(10) 0.61940(4) 0.0416(4) Uani 1 1 d . . . . .
C1 C 0.49321(9) 0.56338(16) 0.66512(7) 0.0476(7) Uani 1 1 d . . . . .
C2 C 0.46541(12) 0.6341(2) 0.66517(11) 0.0772(10) Uani 1 1 d D U . . .
C3 C 0.4252(6) 0.5975(14) 0.6675(6) 0.087(3) Uani 0.378(8) 1 d D U P A 1
H3A H 0.4324 0.5617 0.6858 0.130 Uiso 0.378(8) 1 calc R . P A 1
H3B H 0.4079 0.6405 0.6701 0.130 Uiso 0.378(8) 1 calc R . P A 1
H3C H 0.4105 0.5678 0.6481 0.130 Uiso 0.378(8) 1 calc R . P A 1
C4 C 0.4559(5) 0.6882(7) 0.6381(3) 0.0930(19) Uani 0.378(8) 1 d D U P A 1
H4A H 0.4381 0.7310 0.6402 0.139 Uiso 0.378(8) 1 calc R . P A 1
H4B H 0.4812 0.7110 0.6375 0.139 Uiso 0.378(8) 1 calc R . P A 1
H4C H 0.4419 0.6587 0.6185 0.139 Uiso 0.378(8) 1 calc R . P A 1
C5 C 0.4892(4) 0.6739(8) 0.6996(3) 0.097(2) Uani 0.378(8) 1 d D U P A 1
H5A H 0.4942 0.6333 0.7161 0.146 Uiso 0.378(8) 1 calc R . P A 1
H5B H 0.5153 0.6957 0.7002 0.146 Uiso 0.378(8) 1 calc R . P A 1
H5C H 0.4726 0.7167 0.7032 0.146 Uiso 0.378(8) 1 calc R . P A 1
C6 C 0.57089(9) 0.42174(17) 0.71796(7) 0.0470(7) Uani 1 1 d . . . . .
C7 C 0.59281(14) 0.3996(3) 0.75319(8) 0.0822(11) Uani 1 1 d D U . . .
C8 C 0.5666(2) 0.3470(5) 0.76582(14) 0.110(2) Uani 0.789(6) 1 d D U P B 1
H8A H 0.5599 0.2975 0.7536 0.165 Uiso 0.789(6) 1 calc R . P B 1
H8B H 0.5818 0.3347 0.7882 0.165 Uiso 0.789(6) 1 calc R . P B 1
H8C H 0.5415 0.3753 0.7638 0.165 Uiso 0.789(6) 1 calc R . P B 1
C9 C 0.6029(3) 0.4764(4) 0.77268(14) 0.127(3) Uani 0.789(6) 1 d D U P B 1
H9A H 0.6197 0.5108 0.7649 0.190 Uiso 0.789(6) 1 calc R . P B 1
H9B H 0.5776 0.5041 0.7706 0.190 Uiso 0.789(6) 1 calc R . P B 1
H9C H 0.6180 0.4635 0.7950 0.190 Uiso 0.789(6) 1 calc R . P B 1
C10 C 0.6339(2) 0.3619(6) 0.75647(17) 0.131(3) Uani 0.789(6) 1 d D U P B 1
H10A H 0.6491 0.3984 0.7480 0.196 Uiso 0.789(6) 1 calc R . P B 1
H10B H 0.6497 0.3514 0.7789 0.196 Uiso 0.789(6) 1 calc R . P B 1
H10C H 0.6291 0.3117 0.7446 0.196 Uiso 0.789(6) 1 calc R . P B 1
C11 C 0.44018(9) 0.28016(19) 0.67528(7) 0.0503(7) Uani 1 1 d D . . . .
C12 C 0.41091(10) 0.2745(2) 0.69330(9) 0.0804(11) Uani 1 1 d D U . . .
C19 C 0.43926(8) 0.32814(19) 0.59667(7) 0.0504(7) Uani 1 1 d D . . . .
C20 C 0.40419(9) 0.3514(2) 0.56595(7) 0.0798(11) Uani 1 1 d D U . . .
C27 C 0.44579(10) 0.03524(18) 0.60952(7) 0.0531(8) Uani 1 1 d D . . . .
C28 C 0.40948(10) -0.02163(19) 0.60310(9) 0.0855(12) Uani 1 1 d D U . . .
C35 C 0.54007(10) 0.06694(19) 0.67730(7) 0.0529(8) Uani 1 1 d D . . . .
C36 C 0.55919(13) 0.0312(3) 0.71054(8) 0.1062(13) Uani 1 1 d D U . . .
C43 C 0.57155(10) -0.09507(14) 0.59896(7) 0.0501(7) Uani 1 1 d D . . . .
C44 C 0.57706(10) -0.18463(14) 0.60621(7) 0.0706(10) Uani 1 1 d D U . . .
C51 C 0.52788(9) 0.09129(16) 0.54389(6) 0.0441(7) Uani 1 1 d . . . . .
C52 C 0.50304(13) 0.1397(2) 0.51453(8) 0.0766(11) Uani 1 1 d . . . . .
C53 C 0.51708(18) 0.1213(3) 0.48669(9) 0.119(2) Uani 1 1 d . . . . .
H53A H 0.5053 0.0706 0.4769 0.179 Uiso 1 1 calc GR . . . .
H53B H 0.5469 0.1179 0.4946 0.179 Uiso 1 1 calc DGR . . . .
H53C H 0.5079 0.1639 0.4709 0.179 Uiso 1 1 calc GR . . . .
C54 C 0.5124(2) 0.2268(3) 0.52530(13) 0.135(2) Uani 1 1 d . . . . .
H54A H 0.5046 0.2365 0.5437 0.202 Uiso 1 1 calc GR . . . .
H54B H 0.4969 0.2624 0.5080 0.202 Uiso 1 1 calc GR . . . .
H54C H 0.5416 0.2370 0.5311 0.202 Uiso 1 1 calc GR . . . .
C55 C 0.45688(14) 0.1215(4) 0.50459(13) 0.129(2) Uani 1 1 d . . . . .
H55A H 0.4522 0.0644 0.5004 0.194 Uiso 1 1 calc GR . . . .
H55B H 0.4416 0.1516 0.4854 0.194 Uiso 1 1 calc GR . . . .
H55C H 0.4476 0.1371 0.5217 0.194 Uiso 1 1 calc GR . . . .
C56 C 0.67281(10) 0.02702(18) 0.55430(7) 0.0514(7) Uani 1 1 d . . . . .
C57 C 0.68891(14) -0.0286(2) 0.53424(11) 0.0828(11) Uani 1 1 d . U . . .
C58 C 0.7311(2) -0.0570(4) 0.55539(17) 0.167(3) Uani 1 1 d . U . . .
H58A H 0.7477 -0.0112 0.5661 0.250 Uiso 1 1 calc GR . . . .
H58B H 0.7443 -0.0839 0.5425 0.250 Uiso 1 1 calc GR . . . .
H58C H 0.7286 -0.0941 0.5713 0.250 Uiso 1 1 calc GR . . . .
C59 C 0.6964(2) 0.0229(4) 0.50897(15) 0.148(2) Uani 1 1 d . U . . .
H59A H 0.7012 -0.0115 0.4932 0.222 Uiso 1 1 calc GR . . . .
H59B H 0.7204 0.0566 0.5190 0.222 Uiso 1 1 calc GR . . . .
H59C H 0.6725 0.0566 0.4986 0.222 Uiso 1 1 calc GR . . . .
C60 C 0.6601(2) -0.0941(4) 0.51912(17) 0.155(2) Uani 1 1 d . U . . .
H60A H 0.6543 -0.1245 0.5354 0.232 Uiso 1 1 calc GR . . . .
H60B H 0.6723 -0.1293 0.5078 0.232 Uiso 1 1 calc GR . . . .
H60C H 0.6347 -0.0718 0.5041 0.232 Uiso 1 1 calc GR . . . .
C61 C 0.69549(10) 0.05602(18) 0.63822(7) 0.0500(7) Uani 1 1 d . . . . .
C62 C 0.72393(13) 0.0128(2) 0.66819(9) 0.0820(11) Uani 1 1 d D U . . .
C63 C 0.7352(3) -0.0685(5) 0.65618(17) 0.111(2) Uani 0.673(8) 1 d D U P C 1
H63A H 0.7101 -0.0973 0.6440 0.166 Uiso 0.673(8) 1 calc R . P C 1
H63B H 0.7509 -0.0582 0.6426 0.166 Uiso 0.673(8) 1 calc R . P C 1
H63C H 0.7515 -0.1008 0.6744 0.166 Uiso 0.673(8) 1 calc R . P C 1
C64 C 0.6975(3) -0.0099(5) 0.6883(2) 0.097(2) Uani 0.673(8) 1 d D U P C 1
H64A H 0.6736 -0.0406 0.6752 0.145 Uiso 0.673(8) 1 calc R . P C 1
H64B H 0.7139 -0.0421 0.7065 0.145 Uiso 0.673(8) 1 calc R . P C 1
H64C H 0.6884 0.0386 0.6957 0.145 Uiso 0.673(8) 1 calc R . P C 1
C65 C 0.7607(2) 0.0597(5) 0.6869(2) 0.110(3) Uani 0.673(8) 1 d D U P C 1
H65A H 0.7773 0.0289 0.7055 0.166 Uiso 0.673(8) 1 calc R . P C 1
H65B H 0.7768 0.0713 0.6737 0.166 Uiso 0.673(8) 1 calc R . P C 1
H65C H 0.7523 0.1097 0.6938 0.166 Uiso 0.673(8) 1 calc R . P C 1
C66 C 0.76117(9) 0.27392(19) 0.59499(7) 0.0510(7) Uani 1 1 d . . . . .
C67 C 0.80482(11) 0.2707(2) 0.59520(11) 0.0751(11) Uani 1 1 d . . . . .
C68 C 0.83231(12) 0.2332(3) 0.62709(13) 0.1080(17) Uani 1 1 d . . . . .
H68A H 0.8313 0.2660 0.6447 0.162 Uiso 1 1 calc GR . . . .
H68B H 0.8605 0.2303 0.6279 0.162 Uiso 1 1 calc GR . . . .
H68C H 0.8225 0.1794 0.6289 0.162 Uiso 1 1 calc GR . . . .
C69 C 0.82034(14) 0.3552(3) 0.59174(15) 0.1140(19) Uani 1 1 d . . . . .
H69A H 0.8019 0.3795 0.5721 0.171 Uiso 1 1 calc GR . . . .
H69B H 0.8478 0.3516 0.5912 0.171 Uiso 1 1 calc GR . . . .
H69C H 0.8211 0.3880 0.6098 0.171 Uiso 1 1 calc GR . . . .
C70 C 0.80471(17) 0.2167(3) 0.56772(15) 0.129(2) Uani 1 1 d . . . . .
H70A H 0.7858 0.2383 0.5477 0.194 Uiso 1 1 calc GR . . . .
H70B H 0.7961 0.1630 0.5709 0.194 Uiso 1 1 calc GR . . . .
H70C H 0.8322 0.2146 0.5671 0.194 Uiso 1 1 calc GR . . . .
C71 C 0.65653(9) 0.30924(18) 0.54055(7) 0.0462(7) Uani 1 1 d . . . . .
C72 C 0.63775(13) 0.3261(2) 0.50464(7) 0.0691(9) Uani 1 1 d . U . . .
C73 C 0.6706(2) 0.3737(4) 0.49700(12) 0.1293(19) Uani 1 1 d . U . . .
H73A H 0.6762 0.4235 0.5091 0.194 Uiso 1 1 calc GR . . . .
H73B H 0.6607 0.3857 0.4743 0.194 Uiso 1 1 calc GR . . . .
H73C H 0.6957 0.3421 0.5028 0.194 Uiso 1 1 calc GR . . . .
C74 C 0.62792(17) 0.2496(3) 0.48533(9) 0.1090(16) Uani 1 1 d . U . . .
H74A H 0.6524 0.2161 0.4913 0.163 Uiso 1 1 calc GR . . . .
H74B H 0.6189 0.2625 0.4627 0.163 Uiso 1 1 calc GR . . . .
H74C H 0.6062 0.2209 0.4895 0.163 Uiso 1 1 calc GR . . . .
C75 C 0.60033(19) 0.3781(4) 0.49754(11) 0.144(2) Uani 1 1 d . U . . .
H75A H 0.5808 0.3520 0.5053 0.216 Uiso 1 1 calc GR . . . .
H75B H 0.5876 0.3864 0.4746 0.216 Uiso 1 1 calc GR . . . .
H75C H 0.6083 0.4296 0.5082 0.216 Uiso 1 1 calc GR . . . .
C76 C 0.71036(9) 0.55630(17) 0.60392(8) 0.0521(7) Uani 1 1 d D . . . .
C77 C 0.72783(13) 0.62638(18) 0.59101(10) 0.0914(13) Uani 1 1 d D U . . .
C84 C 0.73348(10) 0.4187(2) 0.67307(7) 0.0606(9) Uani 1 1 d D . . . .
C85 C 0.76833(15) 0.3975(4) 0.70396(10) 0.161(3) Uani 1 1 d D U . . .
C92 C 0.64620(8) 0.62838(15) 0.68799(6) 0.0387(6) Uani 1 1 d . . . . .
C93 C 0.66918(9) 0.68330(17) 0.71616(7) 0.0502(7) Uani 1 1 d . . . . .
C94 C 0.69202(15) 0.6263(3) 0.74332(9) 0.1012(17) Uani 1 1 d . . . . .
H94A H 0.7074 0.6571 0.7623 0.152 Uiso 1 1 calc GR . . . .
H94B H 0.7109 0.5935 0.7371 0.152 Uiso 1 1 calc GR . . . .
H94C H 0.6724 0.5919 0.7479 0.152 Uiso 1 1 calc GR . . . .
C95 C 0.63911(13) 0.7352(3) 0.72529(10) 0.0908(14) Uani 1 1 d . . . . .
H95A H 0.6250 0.7717 0.7078 0.136 Uiso 1 1 calc GR . . . .
H95B H 0.6541 0.7660 0.7444 0.136 Uiso 1 1 calc GR . . . .
H95C H 0.6191 0.7011 0.7295 0.136 Uiso 1 1 calc GR . . . .
C96 C 0.69968(12) 0.7361(2) 0.70810(9) 0.0759(11) Uani 1 1 d . . . . .
H96A H 0.7195 0.7025 0.7033 0.114 Uiso 1 1 calc GR . . . .
H96B H 0.7140 0.7705 0.7262 0.114 Uiso 1 1 calc GR . . . .
H96C H 0.6850 0.7691 0.6896 0.114 Uiso 1 1 calc GR . . . .
C97 C 0.57469(9) 0.55422(14) 0.59914(6) 0.0391(6) Uani 1 1 d . . . . .
C98 C 0.54780(11) 0.53749(18) 0.56422(7) 0.0586(9) Uani 1 1 d . . . . .
C99 C 0.54530(14) 0.4452(2) 0.56225(9) 0.0827(12) Uani 1 1 d . . . . .
H99A H 0.5728 0.4231 0.5677 0.124 Uiso 1 1 calc GR . . . .
H99B H 0.5284 0.4291 0.5407 0.124 Uiso 1 1 calc GR . . . .
H99C H 0.5331 0.4251 0.5771 0.124 Uiso 1 1 calc GR . . . .
C100 C 0.50497(13) 0.5733(3) 0.55581(10) 0.1068(18) Uani 1 1 d . . . . .
H10D H 0.4929 0.5542 0.5709 0.160 Uiso 1 1 calc GR . . . .
H10E H 0.4877 0.5570 0.5343 0.160 Uiso 1 1 calc GR . . . .
H10F H 0.5069 0.6315 0.5568 0.160 Uiso 1 1 calc GR . . . .
C101 C 0.56776(17) 0.5686(3) 0.54131(9) 0.1065(17) Uani 1 1 d . . . . .
H10G H 0.5694 0.6268 0.5425 0.160 Uiso 1 1 calc GR . . . .
H10H H 0.5513 0.5524 0.5196 0.160 Uiso 1 1 calc GR . . . .
H10I H 0.5953 0.5464 0.5472 0.160 Uiso 1 1 calc GR . . . .
C13 C 0.3786(2) 0.2101(4) 0.6792(2) 0.137(4) Uani 0.703(8) 1 d D U P D 1
H13A H 0.3604 0.2079 0.6912 0.206 Uiso 0.703(8) 1 calc R . P D 1
H13B H 0.3628 0.2228 0.6570 0.206 Uiso 0.703(8) 1 calc R . P D 1
H13C H 0.3920 0.1585 0.6805 0.206 Uiso 0.703(8) 1 calc R . P D 1
C15 C 0.3903(2) 0.3547(3) 0.6937(2) 0.117(3) Uani 0.703(8) 1 d D U P D 1
H15A H 0.4112 0.3955 0.7027 0.175 Uiso 0.703(8) 1 calc R . P D 1
H15B H 0.3732 0.3696 0.6720 0.175 Uiso 0.703(8) 1 calc R . P D 1
H15C H 0.3733 0.3502 0.7066 0.175 Uiso 0.703(8) 1 calc R . P D 1
C17 C 0.4380(2) 0.2520(6) 0.72728(13) 0.160(4) Uani 0.703(8) 1 d D U P D 1
H17A H 0.4587 0.2935 0.7361 0.241 Uiso 0.703(8) 1 calc R . P D 1
H17B H 0.4212 0.2470 0.7403 0.241 Uiso 0.703(8) 1 calc R . P D 1
H17C H 0.4516 0.2012 0.7271 0.241 Uiso 0.703(8) 1 calc R . P D 1
C21 C 0.3750(3) 0.2809(5) 0.5533(2) 0.170(5) Uani 0.714(7) 1 d D U P E 1
H21A H 0.3632 0.2657 0.5690 0.256 Uiso 0.714(7) 1 calc R . P E 1
H21B H 0.3531 0.2964 0.5336 0.256 Uiso 0.714(7) 1 calc R . P E 1
H21C H 0.3900 0.2358 0.5492 0.256 Uiso 0.714(7) 1 calc R . P E 1
C23 C 0.4231(2) 0.3766(6) 0.54173(14) 0.136(4) Uani 0.714(7) 1 d D U P E 1
H23A H 0.4383 0.3318 0.5376 0.205 Uiso 0.714(7) 1 calc R . P E 1
H23B H 0.4013 0.3924 0.5219 0.205 Uiso 0.714(7) 1 calc R . P E 1
H23C H 0.4416 0.4215 0.5502 0.205 Uiso 0.714(7) 1 calc R . P E 1
C25 C 0.3801(3) 0.4204(6) 0.57285(18) 0.153(4) Uani 0.714(7) 1 d D U P E 1
H25A H 0.3683 0.4032 0.5883 0.230 Uiso 0.714(7) 1 calc R . P E 1
H25B H 0.3984 0.4656 0.5814 0.230 Uiso 0.714(7) 1 calc R . P E 1
H25C H 0.3581 0.4364 0.5532 0.230 Uiso 0.714(7) 1 calc R . P E 1
C29 C 0.41097(18) -0.0883(3) 0.58039(16) 0.133(3) Uani 0.833(6) 1 d D U P F 1
H29A H 0.4082 -0.0653 0.5598 0.199 Uiso 0.833(6) 1 calc R . P F 1
H29B H 0.4371 -0.1164 0.5892 0.199 Uiso 0.833(6) 1 calc R . P F 1
H29C H 0.3886 -0.1258 0.5776 0.199 Uiso 0.833(6) 1 calc R . P F 1
C31 C 0.36977(15) 0.0262(4) 0.58901(18) 0.137(3) Uani 0.833(6) 1 d D U P F 1
H31A H 0.3676 0.0477 0.5683 0.206 Uiso 0.833(6) 1 calc R . P F 1
H31B H 0.3464 -0.0087 0.5864 0.206 Uiso 0.833(6) 1 calc R . P F 1
H31C H 0.3700 0.0701 0.6033 0.206 Uiso 0.833(6) 1 calc R . P F 1
C33 C 0.4138(2) -0.0561(4) 0.63554(13) 0.157(4) Uani 0.833(6) 1 d D U P F 1
H33A H 0.4393 -0.0863 0.6441 0.236 Uiso 0.833(6) 1 calc R . P F 1
H33B H 0.4142 -0.0126 0.6500 0.236 Uiso 0.833(6) 1 calc R . P F 1
H33C H 0.3907 -0.0913 0.6331 0.236 Uiso 0.833(6) 1 calc R . P F 1
C38 C 0.5255(2) 0.0034(5) 0.72199(18) 0.123(2) Uani 0.635(6) 1 d D U P G 1
H38A H 0.5065 0.0474 0.7203 0.185 Uiso 0.635(6) 1 calc R . P G 1
H38B H 0.5107 -0.0412 0.7089 0.185 Uiso 0.635(6) 1 calc R . P G 1
H38C H 0.5376 -0.0137 0.7441 0.185 Uiso 0.635(6) 1 calc R . P G 1
C40 C 0.5827(3) 0.0985(4) 0.73250(18) 0.131(3) Uani 0.635(6) 1 d D U P G 1
H40A H 0.5642 0.1431 0.7311 0.197 Uiso 0.635(6) 1 calc R . P G 1
H40B H 0.5939 0.0790 0.7544 0.197 Uiso 0.635(6) 1 calc R . P G 1
H40C H 0.6051 0.1162 0.7261 0.197 Uiso 0.635(6) 1 calc R . P G 1
C42 C 0.5888(2) -0.0375(4) 0.71324(18) 0.124(2) Uani 0.635(6) 1 d D U P G 1
H42A H 0.6104 -0.0198 0.7059 0.186 Uiso 0.635(6) 1 calc R . P G 1
H42B H 0.6009 -0.0546 0.7354 0.186 Uiso 0.635(6) 1 calc R . P G 1
H42C H 0.5740 -0.0821 0.7001 0.186 Uiso 0.635(6) 1 calc R . P G 1
C45 C 0.6134(3) -0.2234(7) 0.6006(4) 0.080(3) Uani 0.253(9) 1 d D U P H 1
H45A H 0.6383 -0.1932 0.6120 0.120 Uiso 0.253(9) 1 calc R . P H 1
H45B H 0.6166 -0.2783 0.6085 0.120 Uiso 0.253(9) 1 calc R . P H 1
H45C H 0.6085 -0.2233 0.5779 0.120 Uiso 0.253(9) 1 calc R . P H 1
C47 C 0.5378(2) -0.2314(6) 0.5885(3) 0.071(3) Uani 0.253(9) 1 d D U P H 1
H47A H 0.5148 -0.2063 0.5922 0.106 Uiso 0.253(9) 1 calc R . P H 1
H47B H 0.5327 -0.2314 0.5658 0.106 Uiso 0.253(9) 1 calc DR . P H 1
H47C H 0.5409 -0.2863 0.5963 0.106 Uiso 0.253(9) 1 calc R . P H 1
C49 C 0.5847(5) -0.1842(8) 0.64188(12) 0.075(3) Uani 0.253(9) 1 d D U P H 1
H49A H 0.5615 -0.1595 0.6454 0.113 Uiso 0.253(9) 1 calc R . P H 1
H49B H 0.5880 -0.2390 0.6498 0.113 Uiso 0.253(9) 1 calc R . P H 1
H49C H 0.6096 -0.1539 0.6532 0.113 Uiso 0.253(9) 1 calc R . P H 1
C78 C 0.7395(3) 0.6956(3) 0.61492(17) 0.129(2) Uani 0.676(5) 1 d D U P I 1
H78A H 0.7156 0.7116 0.6197 0.194 Uiso 0.676(5) 1 calc R . P I 1
H78B H 0.7613 0.6784 0.6344 0.194 Uiso 0.676(5) 1 calc R . P I 1
H78C H 0.7490 0.7408 0.6058 0.194 Uiso 0.676(5) 1 calc R . P I 1
C80 C 0.6928(2) 0.6523(4) 0.56059(17) 0.138(2) Uani 0.676(5) 1 d D U P I 1
H80A H 0.6693 0.6688 0.5659 0.207 Uiso 0.676(5) 1 calc R . P I 1
H80B H 0.7018 0.6970 0.5509 0.207 Uiso 0.676(5) 1 calc R . P I 1
H80C H 0.6849 0.6077 0.5457 0.207 Uiso 0.676(5) 1 calc R . P I 1
C82 C 0.7649(2) 0.6003(4) 0.5831(2) 0.129(2) Uani 0.676(5) 1 d D U P I 1
H82A H 0.7754 0.6459 0.5750 0.193 Uiso 0.676(5) 1 calc R . P I 1
H82B H 0.7862 0.5800 0.6023 0.193 Uiso 0.676(5) 1 calc R . P I 1
H82C H 0.7567 0.5583 0.5670 0.193 Uiso 0.676(5) 1 calc R . P I 1
C86 C 0.7879(2) 0.4750(5) 0.7203(2) 0.167(3) Uani 0.644(5) 1 d D U P J 2
H86A H 0.7669 0.5092 0.7231 0.250 Uiso 0.644(5) 1 calc R . P J 2
H86B H 0.8087 0.4628 0.7411 0.250 Uiso 0.644(5) 1 calc R . P J 2
H86C H 0.8006 0.5025 0.7072 0.250 Uiso 0.644(5) 1 calc R . P J 2
C88 C 0.8011(2) 0.3442(6) 0.69963(18) 0.163(3) Uani 0.644(5) 1 d D U P J 2
H88A H 0.8223 0.3332 0.7203 0.244 Uiso 0.644(5) 1 calc R . P J 2
H88B H 0.7887 0.2940 0.6897 0.244 Uiso 0.644(5) 1 calc R . P J 2
H88C H 0.8133 0.3711 0.6861 0.244 Uiso 0.644(5) 1 calc R . P J 2
C90 C 0.7486(2) 0.3551(6) 0.7247(2) 0.171(3) Uani 0.644(5) 1 d D U P J 2
H90A H 0.7277 0.3895 0.7274 0.256 Uiso 0.644(5) 1 calc R . P J 2
H90B H 0.7361 0.3053 0.7145 0.256 Uiso 0.644(5) 1 calc R . P J 2
H90C H 0.7695 0.3435 0.7455 0.256 Uiso 0.644(5) 1 calc R . P J 2
C14 C 0.3707(3) 0.3010(11) 0.6677(3) 0.141(7) Uani 0.297(8) 1 d D U P D 2
H14A H 0.3644 0.2662 0.6492 0.212 Uiso 0.297(8) 1 calc R . P D 2
H14B H 0.3487 0.2977 0.6761 0.212 Uiso 0.297(8) 1 calc R . P D 2
H14C H 0.3733 0.3560 0.6615 0.212 Uiso 0.297(8) 1 calc R . P D 2
C16 C 0.4210(6) 0.3286(8) 0.7224(3) 0.126(7) Uani 0.297(8) 1 d D U P D 2
H16A H 0.4234 0.3837 0.7162 0.188 Uiso 0.297(8) 1 calc R . P D 2
H16B H 0.3993 0.3248 0.7310 0.188 Uiso 0.297(8) 1 calc R . P D 2
H16C H 0.4469 0.3118 0.7385 0.188 Uiso 0.297(8) 1 calc R . P D 2
C18 C 0.4072(5) 0.1881(4) 0.7027(4) 0.104(5) Uani 0.297(8) 1 d D U P D 2
H18A H 0.4007 0.1538 0.6840 0.156 Uiso 0.297(8) 1 calc R . P D 2
H18B H 0.4331 0.1711 0.7188 0.156 Uiso 0.297(8) 1 calc R . P D 2
H18C H 0.3854 0.1841 0.7113 0.156 Uiso 0.297(8) 1 calc R . P D 2
C22 C 0.4024(6) 0.2941(9) 0.5391(2) 0.107(4) Uani 0.286(7) 1 d D U P E 2
H22A H 0.4003 0.2392 0.5457 0.160 Uiso 0.286(7) 1 calc R . P E 2
H22B H 0.3785 0.3066 0.5202 0.160 Uiso 0.286(7) 1 calc R . P E 2
H22C H 0.4272 0.2998 0.5342 0.160 Uiso 0.286(7) 1 calc R . P E 2
C24 C 0.4075(5) 0.4379(4) 0.5563(4) 0.113(5) Uani 0.286(7) 1 d D U P E 2
H24A H 0.4318 0.4439 0.5508 0.170 Uiso 0.286(7) 1 calc R . P E 2
H24B H 0.3831 0.4518 0.5380 0.170 Uiso 0.286(7) 1 calc R . P E 2
H24C H 0.4097 0.4733 0.5741 0.170 Uiso 0.286(7) 1 calc R . P E 2
C26 C 0.3664(3) 0.3401(12) 0.5748(4) 0.103(4) Uani 0.286(7) 1 d D U P E 2
H26A H 0.3648 0.2845 0.5809 0.155 Uiso 0.286(7) 1 calc R . P E 2
H26B H 0.3684 0.3750 0.5926 0.155 Uiso 0.286(7) 1 calc R . P E 2
H26C H 0.3418 0.3535 0.5566 0.155 Uiso 0.286(7) 1 calc R . P E 2
C30 C 0.3884(6) -0.0242(14) 0.56689(12) 0.107(5) Uani 0.167(6) 1 d D U P F 2
H30A H 0.4080 -0.0420 0.5574 0.160 Uiso 0.167(6) 1 calc R . P F 2
H30B H 0.3654 -0.0613 0.5611 0.160 Uiso 0.167(6) 1 calc R . P F 2
H30C H 0.3785 0.0291 0.5590 0.160 Uiso 0.167(6) 1 calc R . P F 2
C32 C 0.3795(5) 0.0061(12) 0.6185(5) 0.094(5) Uani 0.167(6) 1 d D U P F 2
H32A H 0.3934 0.0074 0.6416 0.140 Uiso 0.167(6) 1 calc R . P F 2
H32B H 0.3695 0.0595 0.6109 0.140 Uiso 0.167(6) 1 calc R . P F 2
H32C H 0.3564 -0.0309 0.6130 0.140 Uiso 0.167(6) 1 calc R . P F 2
C34 C 0.4272(6) -0.1036(6) 0.6159(6) 0.099(5) Uani 0.167(6) 1 d D U P F 2
H34A H 0.4462 -0.1204 0.6058 0.148 Uiso 0.167(6) 1 calc R . P F 2
H34B H 0.4416 -0.1003 0.6389 0.148 Uiso 0.167(6) 1 calc R . P F 2
H34C H 0.4049 -0.1424 0.6112 0.148 Uiso 0.167(6) 1 calc R . P F 2
C37 C 0.5359(4) -0.0479(5) 0.7058(3) 0.118(3) Uani 0.365(6) 1 d D U P G 2
H37A H 0.5065 -0.0374 0.6970 0.176 Uiso 0.365(6) 1 calc GR . P G 2
H37B H 0.5428 -0.0749 0.7263 0.176 Uiso 0.365(6) 1 calc GR . P G 2
H37C H 0.5435 -0.0818 0.6913 0.176 Uiso 0.365(6) 1 calc GR . P G 2
C39 C 0.5548(4) 0.0747(7) 0.7388(2) 0.128(3) Uani 0.365(6) 1 d D U P G 2
H39A H 0.5260 0.0870 0.7341 0.192 Uiso 0.365(6) 1 calc R . P G 2
H39B H 0.5651 0.0408 0.7576 0.192 Uiso 0.365(6) 1 calc R . P G 2
H39C H 0.5706 0.1242 0.7426 0.192 Uiso 0.365(6) 1 calc R . P G 2
C41 C 0.6043(2) 0.0122(9) 0.7180(3) 0.119(3) Uani 0.365(6) 1 d D U P G 2
H41A H 0.6073 -0.0157 0.7000 0.178 Uiso 0.365(6) 1 calc R . P G 2
H41B H 0.6200 0.0619 0.7219 0.178 Uiso 0.365(6) 1 calc R . P G 2
H41C H 0.6145 -0.0216 0.7369 0.178 Uiso 0.365(6) 1 calc R . P G 2
C46 C 0.5910(2) -0.2263(3) 0.58165(15) 0.092(2) Uani 0.747(9) 1 d D U P H 2
H46A H 0.5697 -0.2214 0.5606 0.137 Uiso 0.747(9) 1 calc R . P H 2
H46B H 0.6161 -0.2014 0.5816 0.137 Uiso 0.747(9) 1 calc R . P H 2
H46C H 0.5960 -0.2828 0.5871 0.137 Uiso 0.747(9) 1 calc R . P H 2
C48 C 0.53691(17) -0.2218(3) 0.6055(2) 0.112(3) Uani 0.747(9) 1 d D U P H 2
H48A H 0.5162 -0.2165 0.5842 0.168 Uiso 0.747(9) 1 calc R . P H 2
H48B H 0.5413 -0.2783 0.6111 0.168 Uiso 0.747(9) 1 calc R . P H 2
H48C H 0.5277 -0.1944 0.6208 0.168 Uiso 0.747(9) 1 calc R . P H 2
C50 C 0.6102(2) -0.1919(4) 0.63930(12) 0.169(4) Uani 0.747(9) 1 d D U P H 2
H50A H 0.6355 -0.1679 0.6393 0.253 Uiso 0.747(9) 1 calc R . P H 2
H50B H 0.6013 -0.1643 0.6547 0.253 Uiso 0.747(9) 1 calc R . P H 2
H50C H 0.6149 -0.2483 0.6451 0.253 Uiso 0.747(9) 1 calc R . P H 2
C79 C 0.7110(5) 0.7077(5) 0.5959(4) 0.131(2) Uani 0.324(5) 1 d D U P I 2
H79A H 0.7145 0.7139 0.6183 0.196 Uiso 0.324(5) 1 calc R . P I 2
H79B H 0.7258 0.7501 0.5898 0.196 Uiso 0.324(5) 1 calc R . P I 2
H79C H 0.6819 0.7109 0.5828 0.196 Uiso 0.324(5) 1 calc R . P I 2
C81 C 0.7226(5) 0.6154(8) 0.55604(18) 0.133(2) Uani 0.324(5) 1 d D U P I 2
H81A H 0.7335 0.5634 0.5533 0.200 Uiso 0.324(5) 1 calc R . P I 2
H81B H 0.6936 0.6183 0.5428 0.200 Uiso 0.324(5) 1 calc R . P I 2
H81C H 0.7375 0.6575 0.5498 0.200 Uiso 0.324(5) 1 calc R . P I 2
C83 C 0.7733(2) 0.6196(8) 0.6122(3) 0.131(2) Uani 0.324(5) 1 d D U P I 2
H83A H 0.7837 0.5676 0.6089 0.197 Uiso 0.324(5) 1 calc R . P I 2
H83B H 0.7887 0.6619 0.6067 0.197 Uiso 0.324(5) 1 calc R . P I 2
H83C H 0.7763 0.6250 0.6345 0.197 Uiso 0.324(5) 1 calc R . P I 2
C87 C 0.8048(3) 0.4359(9) 0.6987(3) 0.167(3) Uani 0.356(5) 1 d D U P J 1
H87A H 0.8060 0.4174 0.6786 0.250 Uiso 0.356(5) 1 calc R . P J 1
H87B H 0.8018 0.4939 0.6982 0.250 Uiso 0.356(5) 1 calc R . P J 1
H87C H 0.8300 0.4210 0.7161 0.250 Uiso 0.356(5) 1 calc R . P J 1
C89 C 0.7734(5) 0.3069(4) 0.7050(3) 0.165(3) Uani 0.356(5) 1 d D U P J 1
H89A H 0.7746 0.2883 0.6848 0.248 Uiso 0.356(5) 1 calc R . P J 1
H89B H 0.7988 0.2924 0.7223 0.248 Uiso 0.356(5) 1 calc R . P J 1
H89C H 0.7502 0.2820 0.7085 0.248 Uiso 0.356(5) 1 calc R . P J 1
C91 C 0.7665(4) 0.4265(9) 0.7354(2) 0.165(3) Uani 0.356(5) 1 d D U P J 1
H91A H 0.7908 0.4082 0.7529 0.247 Uiso 0.356(5) 1 calc R . P J 1
H91B H 0.7655 0.4847 0.7355 0.247 Uiso 0.356(5) 1 calc R . P J 1
H91C H 0.7421 0.4050 0.7381 0.247 Uiso 0.356(5) 1 calc R . P J 1
S1 S 0.6501(11) 0.2354(18) 0.6790(8) 0.249(10) Uani 0.146(6) 1 d D U P K 1
O3 O 0.6842(11) 0.2861(18) 0.6930(9) 0.210(15) Uani 0.146(6) 1 d D U P K 1
O4 O 0.6442(13) 0.176(2) 0.7000(12) 0.223(14) Uani 0.146(6) 1 d D U P K 1
O1 O 0.6488(15) 0.172(2) 0.6720(14) 0.242(17) Uani 0.126(9) 1 d D U P L 2
O2 O 0.6131(17) 0.280(3) 0.6862(13) 0.264(19) Uani 0.126(9) 1 d D U P L 2
O6 O 0.5923(12) 0.2781(16) 0.6250(8) 0.179(18) Uani 0.154(8) 1 d D U P M 3
O74 O 0.6049(18) 0.219(3) 0.6762(9) 0.257(15) Uani 0.154(8) 1 d D U P M 3
S4 S 0.6191(11) 0.266(2) 0.6564(9) 0.215(10) Uani 0.154(8) 1 d D U P M 3
S1A S 0.6192(13) 0.237(2) 0.6604(10) 0.206(10) Uani 0.126(9) 1 d D U P L 2
C5A C 0.4903(2) 0.7095(4) 0.6798(2) 0.0963(17) Uani 0.622(8) 1 d D U P A 2
H5AA H 0.5120 0.7166 0.6713 0.144 Uiso 0.622(8) 1 calc R . P A 2
H5AB H 0.4723 0.7560 0.6745 0.144 Uiso 0.622(8) 1 calc R . P A 2
H5AC H 0.5024 0.7036 0.7028 0.144 Uiso 0.622(8) 1 calc R . P A 2
C4A C 0.4470(3) 0.6562(5) 0.6272(2) 0.0909(18) Uani 0.622(8) 1 d D U P A 2
H4AA H 0.4695 0.6684 0.6201 0.136 Uiso 0.622(8) 1 calc R . P A 2
H4AB H 0.4315 0.6109 0.6151 0.136 Uiso 0.622(8) 1 calc R . P A 2
H4AC H 0.4290 0.7027 0.6237 0.136 Uiso 0.622(8) 1 calc R . P A 2
C3A C 0.4313(4) 0.6157(8) 0.6760(4) 0.092(3) Uani 0.622(8) 1 d D U P A 2
H3AA H 0.4154 0.6641 0.6752 0.138 Uiso 0.622(8) 1 calc R . P A 2
H3AB H 0.4136 0.5752 0.6621 0.138 Uiso 0.622(8) 1 calc R . P A 2
H3AC H 0.4423 0.5957 0.6978 0.138 Uiso 0.622(8) 1 calc R . P A 2
C8A C 0.5880(9) 0.3104(10) 0.7581(6) 0.103(5) Uani 0.211(6) 1 d D U P B 2
H8AA H 0.5599 0.2941 0.7458 0.155 Uiso 0.211(6) 1 calc R . P B 2
H8AB H 0.6069 0.2803 0.7509 0.155 Uiso 0.211(6) 1 calc R . P B 2
H8AC H 0.5942 0.2999 0.7806 0.155 Uiso 0.211(6) 1 calc R . P B 2
C10A C 0.6333(6) 0.4375(18) 0.7697(4) 0.096(5) Uani 0.211(6) 1 d D U P B 2
H10J H 0.6317 0.4942 0.7644 0.144 Uiso 0.211(6) 1 calc R . P B 2
H10K H 0.6410 0.4313 0.7927 0.144 Uiso 0.211(6) 1 calc R . P B 2
H10L H 0.6538 0.4118 0.7630 0.144 Uiso 0.211(6) 1 calc R . P B 2
C9A C 0.5630(7) 0.4283(19) 0.7688(6) 0.116(5) Uani 0.211(6) 1 d D U P B 2
H9AA H 0.5363 0.4037 0.7581 0.174 Uiso 0.211(6) 1 calc R . P B 2
H9AB H 0.5735 0.4131 0.7912 0.174 Uiso 0.211(6) 1 calc R . P B 2
H9AC H 0.5604 0.4863 0.7670 0.174 Uiso 0.211(6) 1 calc R . P B 2
C63A C 0.7610(5) -0.0150(12) 0.6589(4) 0.109(3) Uani 0.327(8) 1 d D U P C 2
H63D H 0.7699 0.0293 0.6489 0.163 Uiso 0.327(8) 1 calc R . P C 2
H63E H 0.7837 -0.0317 0.6780 0.163 Uiso 0.327(8) 1 calc R . P C 2
H63F H 0.7525 -0.0597 0.6440 0.163 Uiso 0.327(8) 1 calc R . P C 2
C65A C 0.7447(5) 0.0833(9) 0.6930(4) 0.095(3) Uani 0.327(8) 1 d D U P C 2
H65D H 0.7570 0.1222 0.6831 0.142 Uiso 0.327(8) 1 calc R . P C 2
H65E H 0.7238 0.1096 0.6991 0.142 Uiso 0.327(8) 1 calc R . P C 2
H65F H 0.7658 0.0610 0.7118 0.142 Uiso 0.327(8) 1 calc R . P C 2
C64A C 0.7058(6) -0.0440(10) 0.6835(5) 0.100(3) Uani 0.327(8) 1 d D U P C 2
H64D H 0.7272 -0.0668 0.7021 0.150 Uiso 0.327(8) 1 calc R . P C 2
H64E H 0.6856 -0.0169 0.6902 0.150 Uiso 0.327(8) 1 calc R . P C 2
H64F H 0.6924 -0.0866 0.6686 0.150 Uiso 0.327(8) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9165(14) . ?
Cr1 F8 1.9217(14) . ?
Cr1 O7 1.9485(19) . ?
Cr1 O9 1.9630(19) . ?
Cr1 O36 1.9592(18) . ?
Cr1 O38 1.9624(18) . ?
Cr2 F1 1.9092(15) . ?
Cr2 F2 1.9089(15) . ?
Cr2 O8 1.955(2) . ?
Cr2 O10 1.958(2) . ?
Cr2 O11 1.957(2) . ?
Cr2 O13 1.966(2) . ?
Cr3 F2 1.9098(14) . ?
Cr3 F3 1.9124(16) . ?
Cr3 O12 1.956(2) . ?
Cr3 O14 1.956(2) . ?
Cr3 O15 1.953(2) . ?
Cr3 O17 1.953(2) . ?
Cr4 F3 1.9198(14) . ?
Cr4 F4 1.9191(16) . ?
Cr4 O16 1.949(2) . ?
Cr4 O18 1.957(2) . ?
Cr4 O19 1.950(2) . ?
Cr4 O21 1.952(2) . ?
Cr5 F4 1.9249(16) . ?
Cr5 F5 1.9141(14) . ?
Cr5 O20 1.954(2) . ?
Cr5 O22 1.9540(19) . ?
Cr5 O23 1.965(2) . ?
Cr5 O25 1.9628(19) . ?
Cr6 F5 1.9089(15) . ?
Cr6 F6 1.9105(15) . ?
Cr6 O24 1.957(2) . ?
Cr6 O26 1.955(2) . ?
Cr6 O27 1.953(2) . ?
Cr6 O29 1.9652(19) . ?
Cr7 F6 1.9139(15) . ?
Cr7 F7 1.9030(14) . ?
Cr7 O28 1.9578(19) . ?
Cr7 O30 1.954(2) . ?
Cr7 O31 1.962(2) . ?
Cr7 O33 1.955(2) . ?
Cr8 F7 1.9150(14) . ?
Cr8 F8 1.9245(15) . ?
Cr8 O32 1.958(2) . ?
Cr8 O34 1.9599(19) . ?
Cr8 O35 1.9555(19) . ?
Cr8 O37 1.9561(18) . ?
O7 C1 1.248(3) . ?
O8 C1 1.251(3) . ?
O9 C6 1.252(3) . ?
O10 C6 1.259(3) . ?
O11 C11 1.245(4) . ?
O12 C11 1.237(4) . ?
O13 C19 1.240(4) . ?
O14 C19 1.253(4) . ?
O15 C27 1.242(4) . ?
O16 C27 1.224(4) . ?
O17 C35 1.251(4) . ?
O18 C35 1.248(4) . ?
O19 C43 1.248(4) . ?
O20 C43 1.248(4) . ?
O21 C51 1.255(4) . ?
O22 C51 1.245(4) . ?
O23 C56 1.245(4) . ?
O24 C56 1.250(4) . ?
O25 C61 1.252(4) . ?
O26 C61 1.258(4) . ?
O27 C66 1.250(4) . ?
O28 C66 1.259(3) . ?
O29 C71 1.252(3) . ?
O30 C71 1.261(3) . ?
O31 C76 1.258(4) . ?
O32 C76 1.250(4) . ?
O33 C84 1.253(4) . ?
O34 C84 1.259(4) . ?
O35 C92 1.256(3) . ?
O36 C92 1.252(3) . ?
O37 C97 1.256(3) . ?
O38 C97 1.260(3) . ?
C1 C2 1.525(4) . ?
C2 C3 1.564(12) . ?
C2 C4 1.449(12) . ?
C2 C5 1.604(11) . ?
C2 C5A 1.529(7) . ?
C2 C4A 1.629(8) . ?
C2 C3A 1.470(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.529(4) . ?
C7 C8 1.514(7) . ?
C7 C9 1.516(8) . ?
C7 C10 1.520(8) . ?
C7 C8A 1.517(16) . ?
C7 C10A 1.475(16) . ?
C7 C9A 1.524(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.517(3) . ?
C12 C13 1.515(3) . ?
C12 C15 1.518(3) . ?
C12 C17 1.519(3) . ?
C12 C14 1.518(3) . ?
C12 C16 1.516(3) . ?
C12 C18 1.517(3) . ?
C19 C20 1.521(3) . ?
C20 C21 1.520(3) . ?
C20 C23 1.519(3) . ?
C20 C25 1.520(3) . ?
C20 C22 1.520(3) . ?
C20 C24 1.519(3) . ?
C20 C26 1.520(3) . ?
C27 C28 1.521(3) . ?
C28 C29 1.520(3) . ?
C28 C31 1.519(3) . ?
C28 C33 1.519(3) . ?
C28 C30 1.520(3) . ?
C28 C32 1.520(3) . ?
C28 C34 1.520(3) . ?
C35 C36 1.515(3) . ?
C36 C38 1.515(3) . ?
C36 C40 1.519(3) . ?
C36 C42 1.513(3) . ?
C36 C37 1.519(3) . ?
C36 C39 1.513(3) . ?
C36 C41 1.515(3) . ?
C43 C44 1.522(2) . ?
C44 C45 1.520(3) . ?
C44 C47 1.521(3) . ?
C44 C49 1.523(3) . ?
C44 C46 1.523(3) . ?
C44 C48 1.519(3) . ?
C44 C50 1.517(3) . ?
C51 C52 1.517(4) . ?
C52 C53 1.529(6) . ?
C52 C54 1.524(6) . ?
C52 C55 1.534(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.532(4) . ?
C57 C58 1.506(7) . ?
C57 C59 1.518(7) . ?
C57 C60 1.469(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.528(4) . ?
C62 C63 1.558(8) . ?
C62 C64 1.553(8) . ?
C62 C65 1.473(8) . ?
C62 C63A 1.566(13) . ?
C62 C65A 1.596(13) . ?
C62 C64A 1.443(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.518(4) . ?
C67 C68 1.535(6) . ?
C67 C69 1.534(6) . ?
C67 C70 1.524(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.528(4) . ?
C72 C73 1.530(6) . ?
C72 C74 1.506(6) . ?
C72 C75 1.499(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.523(3) . ?
C77 C78 1.524(3) . ?
C77 C80 1.525(3) . ?
C77 C82 1.522(3) . ?
C77 C79 1.522(3) . ?
C77 C81 1.523(3) . ?
C77 C83 1.524(3) . ?
C84 C85 1.514(3) . ?
C85 C86 1.517(4) . ?
C85 C88 1.513(4) . ?
C85 C90 1.516(4) . ?
C85 C87 1.516(4) . ?
C85 C89 1.516(4) . ?
C85 C91 1.514(4) . ?
C92 C93 1.528(4) . ?
C93 C94 1.520(5) . ?
C93 C95 1.524(5) . ?
C93 C96 1.520(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.529(4) . ?
C98 C99 1.538(5) . ?
C98 C100 1.521(5) . ?
C98 C101 1.526(6) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.406(19) . ?
S1 O4 1.429(19) . ?
O1 S1A 1.45(2) . ?
O2 S1A 1.43(2) . ?
O6 S4 1.391(19) . ?
O74 S4 1.41(2) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.71(6) . . ?
F1 Cr1 O7 92.73(7) . . ?
F1 Cr1 O9 90.29(7) . . ?
F1 Cr1 O36 177.34(8) . . ?
F1 Cr1 O38 85.26(7) . . ?
F8 Cr1 O7 175.89(8) . . ?
F8 Cr1 O9 90.07(8) . . ?
F8 Cr1 O36 90.13(7) . . ?
F8 Cr1 O38 90.03(7) . . ?
O7 Cr1 O9 92.16(9) . . ?
O7 Cr1 O36 86.54(8) . . ?
O7 Cr1 O38 88.02(9) . . ?
O36 Cr1 O9 87.18(8) . . ?
O36 Cr1 O38 97.27(8) . . ?
O38 Cr1 O9 175.55(8) . . ?
F1 Cr2 O8 91.91(8) . . ?
F1 Cr2 O10 90.81(8) . . ?
F1 Cr2 O11 178.41(8) . . ?
F1 Cr2 O13 90.49(8) . . ?
F2 Cr2 F1 89.06(6) . . ?
F2 Cr2 O8 178.64(9) . . ?
F2 Cr2 O10 89.25(8) . . ?
F2 Cr2 O11 92.13(8) . . ?
F2 Cr2 O13 91.60(8) . . ?
O8 Cr2 O10 91.68(10) . . ?
O8 Cr2 O11 86.92(10) . . ?
O8 Cr2 O13 87.45(10) . . ?
O10 Cr2 O13 178.46(10) . . ?
O11 Cr2 O10 88.15(10) . . ?
O11 Cr2 O13 90.54(11) . . ?
F2 Cr3 F3 90.41(6) . . ?
F2 Cr3 O12 90.95(8) . . ?
F2 Cr3 O14 92.11(8) . . ?
F2 Cr3 O15 176.67(9) . . ?
F2 Cr3 O17 89.97(8) . . ?
F3 Cr3 O12 178.33(8) . . ?
F3 Cr3 O14 90.61(9) . . ?
F3 Cr3 O15 92.91(9) . . ?
F3 Cr3 O17 90.69(8) . . ?
O14 Cr3 O12 90.29(11) . . ?
O15 Cr3 O12 85.73(10) . . ?
O15 Cr3 O14 87.58(11) . . ?
O17 Cr3 O12 88.35(11) . . ?
O17 Cr3 O14 177.53(10) . . ?
O17 Cr3 O15 90.27(12) . . ?
F3 Cr4 O16 92.20(8) . . ?
F3 Cr4 O18 90.38(8) . . ?
F3 Cr4 O19 176.48(9) . . ?
F3 Cr4 O21 87.48(8) . . ?
F4 Cr4 F3 92.03(6) . . ?
F4 Cr4 O16 175.56(8) . . ?
F4 Cr4 O18 90.22(9) . . ?
F4 Cr4 O19 90.57(9) . . ?
F4 Cr4 O21 90.20(8) . . ?
O16 Cr4 O18 91.09(11) . . ?
O16 Cr4 O19 85.26(10) . . ?
O16 Cr4 O21 88.65(11) . . ?
O19 Cr4 O18 87.24(11) . . ?
O19 Cr4 O21 94.89(10) . . ?
O21 Cr4 O18 177.82(10) . . ?
F4 Cr5 O20 91.97(8) . . ?
F4 Cr5 O22 90.14(8) . . ?
F4 Cr5 O23 177.77(8) . . ?
F4 Cr5 O25 90.48(8) . . ?
F5 Cr5 F4 90.00(6) . . ?
F5 Cr5 O20 177.31(8) . . ?
F5 Cr5 O22 87.57(7) . . ?
F5 Cr5 O23 91.85(8) . . ?
F5 Cr5 O25 91.19(7) . . ?
O20 Cr5 O22 94.25(9) . . ?
O20 Cr5 O23 86.22(9) . . ?
O20 Cr5 O25 86.96(9) . . ?
O22 Cr5 O23 88.69(9) . . ?
O22 Cr5 O25 178.62(9) . . ?
O25 Cr5 O23 90.73(10) . . ?
F5 Cr6 F6 89.79(6) . . ?
F5 Cr6 O24 93.14(8) . . ?
F5 Cr6 O26 91.38(8) . . ?
F5 Cr6 O27 179.59(9) . . ?
F5 Cr6 O29 89.37(8) . . ?
F6 Cr6 O24 177.07(8) . . ?
F6 Cr6 O26 90.14(8) . . ?
F6 Cr6 O27 90.08(8) . . ?
F6 Cr6 O29 92.43(7) . . ?
O24 Cr6 O29 87.79(9) . . ?
O26 Cr6 O24 89.61(10) . . ?
O26 Cr6 O29 177.33(9) . . ?
O27 Cr6 O24 87.00(9) . . ?
O27 Cr6 O26 88.24(9) . . ?
O27 Cr6 O29 91.02(9) . . ?
F6 Cr7 O28 92.47(7) . . ?
F6 Cr7 O30 90.90(8) . . ?
F6 Cr7 O31 178.36(8) . . ?
F6 Cr7 O33 89.33(8) . . ?
F7 Cr7 F6 89.14(6) . . ?
F7 Cr7 O28 177.78(8) . . ?
F7 Cr7 O30 90.60(8) . . ?
F7 Cr7 O31 91.76(8) . . ?
F7 Cr7 O33 91.02(7) . . ?
O28 Cr7 O31 86.66(9) . . ?
O30 Cr7 O28 90.90(9) . . ?
O30 Cr7 O31 87.72(9) . . ?
O30 Cr7 O33 178.37(9) . . ?
O33 Cr7 O28 87.47(9) . . ?
O33 Cr7 O31 92.03(10) . . ?
F7 Cr8 F8 89.46(6) . . ?
F7 Cr8 O32 93.36(8) . . ?
F7 Cr8 O34 90.35(7) . . ?
F7 Cr8 O35 177.77(8) . . ?
F7 Cr8 O37 85.37(7) . . ?
F8 Cr8 O32 176.46(8) . . ?
F8 Cr8 O34 90.46(8) . . ?
F8 Cr8 O35 90.44(7) . . ?
F8 Cr8 O37 90.53(7) . . ?
O32 Cr8 O34 91.67(10) . . ?
O35 Cr8 O32 86.82(9) . . ?
O35 Cr8 O34 87.42(9) . . ?
O35 Cr8 O37 96.86(8) . . ?
O37 Cr8 O32 87.57(9) . . ?
O37 Cr8 O34 175.60(8) . . ?
Cr2 F1 Cr1 124.90(8) . . ?
Cr2 F2 Cr3 124.55(8) . . ?
Cr3 F3 Cr4 124.37(7) . . ?
Cr4 F4 Cr5 124.55(7) . . ?
Cr6 F5 Cr5 124.21(7) . . ?
Cr6 F6 Cr7 123.52(8) . . ?
Cr7 F7 Cr8 124.02(7) . . ?
Cr1 F8 Cr8 124.85(7) . . ?
C1 O7 Cr1 134.95(18) . . ?
C1 O8 Cr2 134.0(2) . . ?
C6 O9 Cr1 132.98(19) . . ?
C6 O10 Cr2 134.7(2) . . ?
C11 O11 Cr2 135.0(2) . . ?
C11 O12 Cr3 135.2(2) . . ?
C19 O13 Cr2 133.76(19) . . ?
C19 O14 Cr3 135.52(19) . . ?
C27 O15 Cr3 134.1(2) . . ?
C27 O16 Cr4 136.13(19) . . ?
C35 O17 Cr3 135.2(2) . . ?
C35 O18 Cr4 134.4(2) . . ?
C43 O19 Cr4 134.7(2) . . ?
C43 O20 Cr5 133.44(19) . . ?
C51 O21 Cr4 133.88(18) . . ?
C51 O22 Cr5 133.12(19) . . ?
C56 O23 Cr5 131.4(2) . . ?
C56 O24 Cr6 135.2(2) . . ?
C61 O25 Cr5 136.06(18) . . ?
C61 O26 Cr6 130.89(19) . . ?
C66 O27 Cr6 130.18(19) . . ?
C66 O28 Cr7 133.8(2) . . ?
C71 O29 Cr6 135.17(19) . . ?
C71 O30 Cr7 128.89(18) . . ?
C76 O31 Cr7 131.1(2) . . ?
C76 O32 Cr8 134.38(19) . . ?
C84 O33 Cr7 135.05(19) . . ?
C84 O34 Cr8 129.7(2) . . ?
C92 O35 Cr8 133.25(18) . . ?
C92 O36 Cr1 134.09(17) . . ?
C97 O37 Cr8 130.83(17) . . ?
C97 O38 Cr1 131.10(16) . . ?
O7 C1 O8 125.5(3) . . ?
O7 C1 C2 117.4(3) . . ?
O8 C1 C2 117.2(3) . . ?
C1 C2 C3 106.5(10) . . ?
C1 C2 C5 102.3(5) . . ?
C1 C2 C5A 111.8(4) . . ?
C1 C2 C4A 100.4(4) . . ?
C3 C2 C5 105.0(10) . . ?
C4 C2 C1 115.4(6) . . ?
C4 C2 C3 111.1(13) . . ?
C4 C2 C5 115.5(8) . . ?
C5A C2 C4A 102.1(5) . . ?
C3A C2 C1 115.5(7) . . ?
C3A C2 C5A 115.5(6) . . ?
C3A C2 C4A 109.5(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 O10 126.0(3) . . ?
O9 C6 C7 116.9(3) . . ?
O10 C6 C7 117.2(3) . . ?
C8 C7 C6 112.6(4) . . ?
C8 C7 C9 108.5(5) . . ?
C8 C7 C10 113.5(5) . . ?
C9 C7 C6 108.5(4) . . ?
C9 C7 C10 106.2(6) . . ?
C10 C7 C6 107.3(4) . . ?
C8A C7 C6 110.2(10) . . ?
C8A C7 C9A 96.4(16) . . ?
C10A C7 C6 116.3(8) . . ?
C10A C7 C8A 118.7(15) . . ?
C10A C7 C9A 108.8(16) . . ?
C9A C7 C6 103.4(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 117.4(3) . . ?
O12 C11 O11 124.7(3) . . ?
O12 C11 C12 117.9(3) . . ?
C11 C12 C15 111.4(3) . . ?
C11 C12 C17 104.8(4) . . ?
C13 C12 C11 111.3(4) . . ?
C13 C12 C15 110.1(2) . . ?
C13 C12 C17 109.9(2) . . ?
C15 C12 C17 109.2(2) . . ?
C14 C12 C11 101.2(6) . . ?
C16 C12 C11 115.5(6) . . ?
C16 C12 C14 109.9(3) . . ?
C16 C12 C18 109.9(3) . . ?
C18 C12 C11 110.3(6) . . ?
C18 C12 C14 109.6(3) . . ?
O13 C19 O14 124.8(2) . . ?
O13 C19 C20 117.9(3) . . ?
O14 C19 C20 117.3(3) . . ?
C21 C20 C19 110.5(4) . . ?
C23 C20 C19 107.7(3) . . ?
C23 C20 C21 110.5(4) . . ?
C23 C20 C25 110.7(4) . . ?
C25 C20 C19 109.2(4) . . ?
C25 C20 C21 108.2(6) . . ?
C22 C20 C19 110.3(6) . . ?
C24 C20 C19 112.3(6) . . ?
C24 C20 C22 110.8(4) . . ?
C24 C20 C26 110.7(4) . . ?
C26 C20 C19 102.6(6) . . ?
C26 C20 C22 109.9(10) . . ?
O15 C27 C28 116.6(3) . . ?
O16 C27 O15 125.5(3) . . ?
O16 C27 C28 117.8(3) . . ?
C29 C28 C27 110.6(3) . . ?
C31 C28 C27 108.8(3) . . ?
C31 C28 C29 110.6(2) . . ?
C33 C28 C27 105.5(3) . . ?
C33 C28 C29 110.5(2) . . ?
C33 C28 C31 110.7(2) . . ?
C30 C28 C27 105.3(9) . . ?
C30 C28 C34 110.5(3) . . ?
C32 C28 C27 112.8(8) . . ?
C32 C28 C30 110.6(3) . . ?
C32 C28 C34 110.5(3) . . ?
C34 C28 C27 107.0(8) . . ?
O17 C35 C36 116.7(3) . . ?
O18 C35 O17 125.2(3) . . ?
O18 C35 C36 118.0(3) . . ?
C35 C36 C40 106.8(4) . . ?
C35 C36 C37 100.5(5) . . ?
C38 C36 C35 109.6(4) . . ?
C38 C36 C40 107.8(3) . . ?
C42 C36 C35 114.7(4) . . ?
C42 C36 C38 109.4(3) . . ?
C42 C36 C40 108.3(3) . . ?
C39 C36 C35 119.5(6) . . ?
C39 C36 C37 108.6(3) . . ?
C39 C36 C41 109.0(3) . . ?
C41 C36 C35 110.4(5) . . ?
C41 C36 C37 108.0(3) . . ?
O19 C43 O20 125.2(2) . . ?
O19 C43 C44 117.1(3) . . ?
O20 C43 C44 117.6(3) . . ?
C43 C44 C49 100.4(5) . . ?
C43 C44 C46 109.9(3) . . ?
C45 C44 C43 115.3(6) . . ?
C45 C44 C47 110.0(3) . . ?
C45 C44 C49 109.7(3) . . ?
C47 C44 C43 111.7(5) . . ?
C47 C44 C49 109.3(3) . . ?
C48 C44 C43 110.5(3) . . ?
C48 C44 C46 109.4(2) . . ?
C50 C44 C43 106.2(3) . . ?
C50 C44 C46 110.0(2) . . ?
C50 C44 C48 110.7(2) . . ?
O21 C51 C52 117.1(3) . . ?
O22 C51 O21 125.2(3) . . ?
O22 C51 C52 117.6(3) . . ?
C51 C52 C53 110.6(3) . . ?
C51 C52 C54 103.9(3) . . ?
C51 C52 C55 110.7(4) . . ?
C53 C52 C55 109.7(4) . . ?
C54 C52 C53 110.7(4) . . ?
C54 C52 C55 111.1(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.8(3) . . ?
O23 C56 C57 117.3(3) . . ?
O24 C56 C57 116.9(3) . . ?
C58 C57 C56 107.5(4) . . ?
C58 C57 C59 104.6(5) . . ?
C59 C57 C56 107.3(4) . . ?
C60 C57 C56 112.6(4) . . ?
C60 C57 C58 113.9(5) . . ?
C60 C57 C59 110.4(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.7(3) . . ?
O25 C61 C62 116.5(3) . . ?
O26 C61 C62 117.7(3) . . ?
C61 C62 C63 105.6(4) . . ?
C61 C62 C64 107.1(4) . . ?
C61 C62 C63A 103.8(6) . . ?
C61 C62 C65A 104.6(7) . . ?
C64 C62 C63 105.4(5) . . ?
C65 C62 C61 113.8(4) . . ?
C65 C62 C63 112.3(6) . . ?
C65 C62 C64 112.1(6) . . ?
C63A C62 C65A 101.2(10) . . ?
C64A C62 C61 118.1(8) . . ?
C64A C62 C63A 118.7(10) . . ?
C64A C62 C65A 108.3(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.4(3) . . ?
O27 C66 C67 116.2(3) . . ?
O28 C66 C67 118.3(3) . . ?
C66 C67 C68 107.7(3) . . ?
C66 C67 C69 110.9(3) . . ?
C66 C67 C70 108.0(3) . . ?
C69 C67 C68 110.1(4) . . ?
C70 C67 C68 109.3(4) . . ?
C70 C67 C69 110.8(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.5(3) . . ?
O29 C71 C72 117.7(3) . . ?
O30 C71 C72 116.7(3) . . ?
C71 C72 C73 105.3(3) . . ?
C74 C72 C71 111.8(3) . . ?
C74 C72 C73 109.9(4) . . ?
C75 C72 C71 109.6(3) . . ?
C75 C72 C73 108.5(5) . . ?
C75 C72 C74 111.5(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 116.7(3) . . ?
O32 C76 O31 125.5(3) . . ?
O32 C76 C77 117.7(3) . . ?
C76 C77 C78 110.6(4) . . ?
C76 C77 C80 104.8(4) . . ?
C76 C77 C83 100.0(6) . . ?
C78 C77 C80 109.7(2) . . ?
C82 C77 C76 111.1(4) . . ?
C82 C77 C78 110.3(2) . . ?
C82 C77 C80 110.0(2) . . ?
C79 C77 C76 113.4(6) . . ?
C79 C77 C81 110.3(3) . . ?
C79 C77 C83 110.1(3) . . ?
C81 C77 C76 112.7(6) . . ?
C81 C77 C83 109.9(3) . . ?
O33 C84 O34 126.3(3) . . ?
O33 C84 C85 117.0(3) . . ?
O34 C84 C85 116.7(3) . . ?
C84 C85 C86 108.3(4) . . ?
C84 C85 C90 106.2(5) . . ?
C84 C85 C87 101.4(6) . . ?
C84 C85 C89 107.8(6) . . ?
C88 C85 C84 114.2(4) . . ?
C88 C85 C86 109.4(3) . . ?
C88 C85 C90 109.7(3) . . ?
C90 C85 C86 108.8(3) . . ?
C87 C85 C89 109.1(3) . . ?
C91 C85 C84 119.1(6) . . ?
C91 C85 C87 109.4(3) . . ?
C91 C85 C89 109.4(3) . . ?
O35 C92 C93 116.8(2) . . ?
O36 C92 O35 125.4(2) . . ?
O36 C92 C93 117.8(3) . . ?
C94 C93 C92 104.7(2) . . ?
C94 C93 C95 110.4(3) . . ?
C95 C93 C92 110.9(3) . . ?
C96 C93 C92 110.5(3) . . ?
C96 C93 C94 110.1(3) . . ?
C96 C93 C95 110.1(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 124.2(2) . . ?
O37 C97 C98 117.5(3) . . ?
O38 C97 C98 118.2(3) . . ?
C97 C98 C99 104.0(2) . . ?
C100 C98 C97 111.2(3) . . ?
C100 C98 C99 110.3(3) . . ?
C100 C98 C101 110.3(4) . . ?
C101 C98 C97 111.6(3) . . ?
C101 C98 C99 109.3(3) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O3 S1 O4 115(2) . . ?
O6 S4 O74 117(2) . . ?
O2 S1A O1 112(2) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT260_lrepw106_7_240_00   
;
PROBLEM: Large Average Ueq of Residue Including        S1      0.228 Check 
RESPONSE: 
SO2 molecules were disordered and modelled over 3 sites. 
The Sulphur atoms occupancy were refined and the adps were restrained 
with SIMU and RIGU commands. 
;
_vrf_PLAT601_lrepw106_7_240_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        195 Ang**3
RESPONSE: 
No sensible electrondensity were found in the void. 
;
_vrf_PLAT910_lrepw106_7_240_00   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         56 Note  
RESPONSE: 
Reduction of the beam stop mask did not yield siginificant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw134_2_240_00
_database_code_depnum_ccdc_archive 'CCDC 1920765'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32'
_chemical_formula_sum            'C80 H144 Cr8 F8 O32'
_chemical_formula_weight         2185.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H146S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.7353(9)
_cell_length_b                   16.5967(4)
_cell_length_c                   44.7645(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.279(3)
_cell_angle_gamma                90
_cell_volume                     24047.0(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19817
_cell_measurement_temperature    239.92(10)
_cell_measurement_theta_max      27.0690
_cell_measurement_theta_min      1.8320
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            68925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      239.92(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 106.00   1.00   12.00    --   19.30  43.00 -90.00   40
  2  ω    -70.00 107.00   1.00   12.00    --   19.30  57.00-120.00  177
  3  ω    -51.00 -17.00   1.00   12.00    --   19.30  60.00 120.00   34
  4  ω    -35.00  56.00   1.00   12.00    --   19.30  43.00 -90.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0084218000
_diffrn_orient_matrix_UB_12      -0.0120607000
_diffrn_orient_matrix_UB_13      0.0162936000
_diffrn_orient_matrix_UB_21      -0.0080154000
_diffrn_orient_matrix_UB_22      0.0353844000
_diffrn_orient_matrix_UB_23      0.0045045000
_diffrn_orient_matrix_UB_31      -0.0185893000
_diffrn_orient_matrix_UB_32      -0.0206777000
_diffrn_orient_matrix_UB_33      -0.0018501000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17870
_reflns_number_total             24550
_reflns_odcompleteness_completeness 88.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.66
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         24550
_refine_ls_number_restraints     801
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+33.5767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1603
_refine_special_details          
'Pivalates ligands are described as disordered over two orientations, with carbon atoms modelled using SADI bond distance restrain command. The atomic displacement parameters (adp) of the pivalate ligands have been restrained using RIGU.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C11 \\sim C13-C15 \\sim C11-C15 \\sim C16-C14 \\sim C16-C12 \\sim C14-C12
 with sigma of 0.004
 C10-C9 \\sim C10-C13 \\sim C10-C11 \\sim C10-C15 \\sim C10-C16 \\sim C10-C14
\\sim C10-C12
 with sigma of 0.002
 C39-C37 \\sim C39-C41 \\sim C37-C41 \\sim C40-C42 \\sim C40-C38 \\sim C42-C38
 with sigma of 0.004
 C36-C35 \\sim C36-C39 \\sim C36-C37 \\sim C36-C41 \\sim C36-C40 \\sim C36-C42
\\sim C36-C38
 with sigma of 0.002
 C68-C70 \\sim C68-C66 \\sim C70-C66 \\sim C71-C67 \\sim C71-C69 \\sim C67-C69
 with sigma of 0.004
 C65-C64 \\sim C65-C68 \\sim C65-C70 \\sim C65-C66 \\sim C65-C71 \\sim C65-C67
\\sim C65-C69
 with sigma of 0.002
 C104-C100 \\sim C100-C102 \\sim C103-C99 \\sim C101-C99
 with sigma of 0.004
 C98-C97 \\sim C98-C104 \\sim C98-C100 \\sim C98-C102 \\sim C98-C103 \\sim
C98-C101 \\sim C98-C99
 with sigma of 0.002
 C6-C8 \\sim C6-C4 \\sim C8-C4 \\sim C3-C7 \\sim C3-C5 \\sim C7-C5
 with sigma of 0.004
 C2-C1 \\sim C2-C6 \\sim C2-C8 \\sim C2-C4 \\sim C2-C3 \\sim C2-C7 \\sim C2-C5
 with sigma of 0.002
 C31-C33 \\sim C31-C29 \\sim C33-C29 \\sim C34-C32 \\sim C34-C30 \\sim C32-C30
 with sigma of 0.004
 C28-C27 \\sim C28-C31 \\sim C28-C33 \\sim C28-C29 \\sim C28-C34 \\sim C28-C32
\\sim C28-C30
 with sigma of 0.002
 C47-C49 \\sim C47-C45 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C48-C46
 with sigma of 0.004
 C44-C43 \\sim C44-C47 \\sim C44-C49 \\sim C44-C45 \\sim C44-C50 \\sim C44-C48
\\sim C44-C46
 with sigma of 0.002
 C61-C59 \\sim C61-C63 \\sim C59-C63 \\sim C58-C60 \\sim C58-C62 \\sim C60-C62
 with sigma of 0.004
 C57-C56 \\sim C57-C61 \\sim C57-C59 \\sim C57-C63 \\sim C57-C58 \\sim C57-C60
\\sim C57-C62
 with sigma of 0.002
 C75-C77 \\sim C75-C79 \\sim C77-C79 \\sim C74-C78 \\sim C74-C76 \\sim C78-C76
 with sigma of 0.004
 C73-C72 \\sim C73-C75 \\sim C73-C77 \\sim C73-C79 \\sim C73-C74 \\sim C73-C78
\\sim C73-C76
 with sigma of 0.002
 C92-C93 \\sim C92-C96 \\sim C93-C96 \\sim C94-C91 \\sim C94-C95 \\sim C91-C95
 with sigma of 0.004
 C90-C89 \\sim C90-C92 \\sim C90-C93 \\sim C90-C96 \\sim C90-C94 \\sim C90-C91
\\sim C90-C95
 with sigma of 0.002
 C86-C88 \\sim C86-C84 \\sim C88-C84 \\sim C85-C83 \\sim C85-C87 \\sim C83-C87
 with sigma of 0.004
 C81-C80 \\sim C81-C86 \\sim C81-C88 \\sim C81-C84 \\sim C81-C85 \\sim C81-C83
\\sim C81-C87
 with sigma of 0.002
3. Rigid body (RIGU) restrains
 C10, C11, C13, C15, C12, C14, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41, C38, C40, C42
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C65, C66, C68, C70, C67, C69, C71
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C98, C100, C102, C104, C99, C101, C103
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C4, C6, C8, C3, C5, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C29, C31, C33, C30, C32, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C45, C47, C49, C46, C48, C50
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C59, C61, C63, C58, C60, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C75, C77, C79, C74, C76, C78
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C90, C92, C93, C96, C91, C94, C95
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C81, C84, C86, C88, C83, C85, C87
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C26, C23, C24, C25
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(1)
 Sof(C11)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(2)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=1-FVAR(3)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(3)
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C101)=Sof(H10S)=Sof(H10T)=
 Sof(H10U)=Sof(C103)=Sof(H10V)=Sof(H10W)=Sof(H10X)=1-FVAR(4)
 Sof(C100)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C102)=Sof(H10M)=Sof(H10N)=
 Sof(H10O)=Sof(C104)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=FVAR(4)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(5)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(5)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(6)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(6)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(7)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(7)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=1-FVAR(8)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(8)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=1-FVAR(9)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(9)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(10)
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(10)
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=1-FVAR(11)
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=FVAR(11)
5.a Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C53(H53A,H53B,H53C), C55(H55A,
 H55B,H55C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C11(H11J,H11K,H11L), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C59(H59A,H59B,
 H59C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C), C70(H70A,H70B,H70C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C),
 C79(H79A,H79B,H79C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C88(H88A,H88B,
 H88C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C96(H96A,H96B,H96C),
 C100(H10J,H10K,H10L), C102(H10M,H10N,H10O), C104(H10P,H10Q,H10R), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C),
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C71(H71A,
 H71B,H71C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C),
 C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C87(H87A,H87B,H87C), C91(H91A,H91B,
 H91C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C99(H99A,H99B,H99C),
 C101(H10S,H10T,H10U), C103(H10V,H10W,H10X)
5.b Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.65878(2) 0.48593(3) 0.64173(2) 0.03553(12) Uani 1 1 d . . . . .
Cr2 Cr 0.69751(2) 0.61879(3) 0.60336(2) 0.03728(12) Uani 1 1 d . . . . .
Cr3 Cr 0.68785(2) 0.81851(3) 0.59036(2) 0.04002(13) Uani 1 1 d . . . . .
Cr4 Cr 0.61249(2) 0.95142(3) 0.58562(2) 0.03834(12) Uani 1 1 d . . . . .
Cr5 Cr 0.52987(2) 0.94757(3) 0.60894(2) 0.04184(13) Uani 1 1 d . . . . .
Cr6 Cr 0.48150(2) 0.80905(3) 0.63828(2) 0.04343(13) Uani 1 1 d . . . . .
Cr7 Cr 0.49807(2) 0.61319(3) 0.65895(2) 0.04196(13) Uani 1 1 d . . . . .
Cr8 Cr 0.57456(2) 0.48216(3) 0.66331(2) 0.03427(12) Uani 1 1 d . . . . .
F1 F 0.65361(5) 0.57690(10) 0.61439(4) 0.0369(4) Uani 1 1 d . . . . .
F2 F 0.68406(5) 0.72436(10) 0.61351(4) 0.0395(4) Uani 1 1 d . . . . .
F3 F 0.63214(5) 0.84447(10) 0.58426(4) 0.0381(4) Uani 1 1 d . . . . .
F4 F 0.58444(5) 0.91522(10) 0.61295(4) 0.0395(4) Uani 1 1 d . . . . .
F5 F 0.51437(5) 0.83902(10) 0.61398(4) 0.0384(4) Uani 1 1 d . . . . .
F6 F 0.51681(5) 0.71982(10) 0.65577(4) 0.0399(4) Uani 1 1 d . . . . .
F7 F 0.53976(5) 0.57216(10) 0.64490(4) 0.0388(4) Uani 1 1 d . . . . .
F8 F 0.62069(5) 0.53550(10) 0.65822(4) 0.0370(4) Uani 1 1 d . . . . .
O1 O 0.69597(7) 0.42908(14) 0.62509(6) 0.0540(6) Uani 1 1 d . . . . .
O2 O 0.71107(8) 0.51181(14) 0.59174(6) 0.0548(6) Uani 1 1 d . . . . .
O3 O 0.70509(7) 0.53744(16) 0.67523(6) 0.0545(6) Uani 1 1 d . . . . .
O4 O 0.73591(6) 0.60701(14) 0.64735(6) 0.0494(6) Uani 1 1 d . . . . .
O5 O 0.74403(7) 0.65872(14) 0.59293(6) 0.0520(6) Uani 1 1 d . . . . .
O6 O 0.74513(7) 0.79240(15) 0.59695(7) 0.0560(6) Uani 1 1 d . . . . .
O7 O 0.66036(7) 0.63138(14) 0.55886(5) 0.0491(6) Uani 1 1 d . . . . .
O8 O 0.66837(7) 0.76092(14) 0.54926(5) 0.0481(5) Uani 1 1 d . . . . .
O9 O 0.69458(8) 0.91365(15) 0.56702(7) 0.0579(6) Uani 1 1 d . . . . .
O10 O 0.63941(8) 0.99143(14) 0.55690(6) 0.0555(6) Uani 1 1 d . . . . .
O11 O 0.70811(7) 0.87990(14) 0.63022(6) 0.0546(6) Uani 1 1 d . . . . .
O12 O 0.66169(7) 0.97724(14) 0.62318(6) 0.0515(6) Uani 1 1 d . . . . .
O13 O 0.59494(8) 1.06232(13) 0.58724(6) 0.0552(6) Uani 1 1 d . . . . .
O14 O 0.54380(9) 1.05985(14) 0.60550(8) 0.0681(8) Uani 1 1 d . . . . .
O15 O 0.56440(7) 0.92380(15) 0.54795(5) 0.0483(5) Uani 1 1 d . . . . .
O16 O 0.51021(7) 0.92704(15) 0.56308(6) 0.0529(6) Uani 1 1 d . . . . .
O17 O 0.47511(9) 0.98828(15) 0.60350(8) 0.0676(8) Uani 1 1 d . . . . .
O18 O 0.44323(9) 0.89831(17) 0.62178(8) 0.0776(9) Uani 1 1 d . . . . .
O19 O 0.54864(9) 0.96398(16) 0.65519(6) 0.0626(7) Uani 1 1 d . . . . .
O20 O 0.51542(10) 0.87584(15) 0.67400(6) 0.0640(7) Uani 1 1 d . . . . .
O21 O 0.44769(9) 0.78173(16) 0.66337(8) 0.0717(8) Uani 1 1 d . . . . .
O22 O 0.45566(8) 0.65271(15) 0.67423(7) 0.0644(7) Uani 1 1 d . . . . .
O23 O 0.44550(8) 0.74493(16) 0.60241(6) 0.0602(7) Uani 1 1 d . . . . .
O24 O 0.45851(8) 0.61634(15) 0.61465(7) 0.0632(7) Uani 1 1 d . . . . .
O25 O 0.47741(8) 0.50524(15) 0.66165(8) 0.0678(8) Uani 1 1 d . . . . .
O26 O 0.52949(7) 0.42088(13) 0.66795(6) 0.0502(6) Uani 1 1 d . . . . .
O27 O 0.53607(8) 0.60914(15) 0.70349(6) 0.0528(6) Uani 1 1 d . . . . .
O28 O 0.58902(7) 0.52962(14) 0.70608(5) 0.0477(5) Uani 1 1 d . . . . .
O29 O 0.61001(7) 0.39157(13) 0.68410(6) 0.0448(5) Uani 1 1 d . . . . .
O30 O 0.66572(7) 0.39509(14) 0.67093(6) 0.0482(6) Uani 1 1 d . . . . .
O31 O 0.55732(6) 0.44180(13) 0.61925(5) 0.0412(5) Uani 1 1 d . . . . .
O32 O 0.61285(7) 0.44088(12) 0.60593(5) 0.0414(5) Uani 1 1 d . . . . .
C1 C 0.71039(10) 0.4439(2) 0.60381(10) 0.0517(9) Uani 1 1 d D . . . .
C2 C 0.72741(14) 0.3735(2) 0.59069(12) 0.0995(15) Uani 1 1 d D U . . .
C9 C 0.73323(11) 0.5813(3) 0.67272(9) 0.0594(10) Uani 1 1 d D . . . .
C10 C 0.76786(16) 0.6031(4) 0.70401(11) 0.157(3) Uani 1 1 d D U . . .
C17 C 0.76083(10) 0.7263(2) 0.59505(9) 0.0494(8) Uani 1 1 d . . . . .
C18 C 0.80486(12) 0.7287(3) 0.59521(13) 0.0732(13) Uani 1 1 d . . . . .
C19 C 0.82013(15) 0.6445(3) 0.59164(17) 0.112(2) Uani 1 1 d . . . . .
H19A H 0.8027 0.6218 0.5716 0.167 Uiso 1 1 calc R . . . .
H19B H 0.8480 0.6476 0.5922 0.167 Uiso 1 1 calc R . . . .
H19C H 0.8193 0.6110 0.6089 0.167 Uiso 1 1 calc R . . . .
C20 C 0.80450(19) 0.7836(4) 0.56755(17) 0.125(2) Uani 1 1 d . . . . .
H20A H 0.7875 0.7600 0.5475 0.187 Uiso 1 1 calc R . . . .
H20B H 0.7936 0.8354 0.5698 0.187 Uiso 1 1 calc R . . . .
H20C H 0.8322 0.7899 0.5680 0.187 Uiso 1 1 calc R . . . .
C21 C 0.83183(14) 0.7668(4) 0.62687(15) 0.109(2) Uani 1 1 d . . . . .
H21A H 0.8216 0.8197 0.6286 0.164 Uiso 1 1 calc R . . . .
H21B H 0.8311 0.7340 0.6443 0.164 Uiso 1 1 calc R . . . .
H21C H 0.8598 0.7706 0.6276 0.164 Uiso 1 1 calc R . . . .
C22 C 0.65646(10) 0.6904(2) 0.54039(8) 0.0454(8) Uani 1 1 d . . . . .
C23 C 0.63765(14) 0.6745(3) 0.50469(9) 0.0668(10) Uani 1 1 d . U . . .
C24 C 0.6703(2) 0.6257(4) 0.49695(14) 0.126(2) Uani 1 1 d . U . . .
H24A H 0.6762 0.5771 0.5095 0.190 Uiso 1 1 calc R . . . .
H24B H 0.6600 0.6122 0.4746 0.190 Uiso 1 1 calc R . . . .
H24C H 0.6950 0.6571 0.5020 0.190 Uiso 1 1 calc R . . . .
C25 C 0.6278(2) 0.7509(4) 0.48534(11) 0.1028(17) Uani 1 1 d . U . . .
H25A H 0.6524 0.7829 0.4904 0.154 Uiso 1 1 calc R . . . .
H25B H 0.6176 0.7379 0.4629 0.154 Uiso 1 1 calc R . . . .
H25C H 0.6072 0.7807 0.4903 0.154 Uiso 1 1 calc R . . . .
C26 C 0.6001(2) 0.6219(5) 0.49761(13) 0.135(2) Uani 1 1 d . U . . .
H26A H 0.6075 0.5738 0.5103 0.203 Uiso 1 1 calc R . . . .
H26B H 0.5793 0.6506 0.5027 0.203 Uiso 1 1 calc R . . . .
H26C H 0.5896 0.6078 0.4753 0.203 Uiso 1 1 calc R . . . .
C27 C 0.67290(11) 0.9733(2) 0.55439(8) 0.0500(8) Uani 1 1 d D . . . .
C28 C 0.68919(11) 1.0274(2) 0.53447(9) 0.0797(12) Uani 1 1 d D U . . .
C35 C 0.69541(11) 0.9442(2) 0.63826(8) 0.0479(8) Uani 1 1 d D . . . .
C36 C 0.72328(11) 0.9881(2) 0.66783(8) 0.0820(12) Uani 1 1 d D U . . .
C43 C 0.57145(12) 1.09464(18) 0.59905(9) 0.0508(9) Uani 1 1 d D . . . .
C44 C 0.57706(11) 1.18462(16) 0.60631(8) 0.0689(10) Uani 1 1 d D U . . .
C51 C 0.52770(11) 0.9087(2) 0.54403(8) 0.0450(8) Uani 1 1 d . . . . .
C52 C 0.50271(14) 0.8601(3) 0.51449(10) 0.0737(12) Uani 1 1 d . . . . .
C53 C 0.45683(16) 0.8783(5) 0.50452(15) 0.128(2) Uani 1 1 d . . . . .
H53A H 0.4518 0.9336 0.4979 0.192 Uiso 1 1 calc R . . . .
H53B H 0.4415 0.8438 0.4870 0.192 Uiso 1 1 calc R . . . .
H53C H 0.4482 0.8691 0.5223 0.192 Uiso 1 1 calc R . . . .
C54 C 0.5168(2) 0.8786(4) 0.48690(11) 0.118(2) Uani 1 1 d . . . . .
H54A H 0.5100 0.9334 0.4801 0.176 Uiso 1 1 calc GR . . . .
H54B H 0.5033 0.8429 0.4694 0.176 Uiso 1 1 calc GR . . . .
H54C H 0.5462 0.8713 0.4938 0.176 Uiso 1 1 calc GR . . . .
C55 C 0.5115(2) 0.7734(3) 0.52507(15) 0.132(3) Uani 1 1 d . . . . .
H55A H 0.5024 0.7632 0.5425 0.198 Uiso 1 1 calc R . . . .
H55B H 0.4972 0.7384 0.5075 0.198 Uiso 1 1 calc R . . . .
H55C H 0.5407 0.7636 0.5319 0.198 Uiso 1 1 calc R . . . .
C56 C 0.44560(11) 0.9643(2) 0.60956(9) 0.0517(9) Uani 1 1 d D . . . .
C57 C 0.40927(11) 1.0208(2) 0.60290(10) 0.0866(13) Uani 1 1 d D U . . .
C64 C 0.53982(11) 0.9328(2) 0.67714(8) 0.0510(8) Uani 1 1 d D . . . .
C65 C 0.55919(15) 0.9676(3) 0.71055(9) 0.1055(15) Uani 1 1 d D U . . .
C72 C 0.44024(10) 0.7196(2) 0.67529(9) 0.0503(8) Uani 1 1 d D . . . .
C73 C 0.41090(12) 0.7250(2) 0.69329(10) 0.0846(13) Uani 1 1 d D U . . .
C80 C 0.43898(9) 0.6714(2) 0.59688(8) 0.0489(8) Uani 1 1 d D . . . .
C81 C 0.40390(11) 0.6483(3) 0.56606(9) 0.0878(12) Uani 1 1 d D U . . .
C89 C 0.49320(10) 0.43683(19) 0.66523(9) 0.0468(8) Uani 1 1 d D . . . .
C90 C 0.46562(10) 0.36468(19) 0.66476(10) 0.0788(11) Uani 1 1 d D U . . .
C97 C 0.57099(10) 0.5780(2) 0.71792(7) 0.0458(8) Uani 1 1 d D . . . .
C98 C 0.59292(12) 0.6000(3) 0.75300(8) 0.0818(12) Uani 1 1 d D U . . .
C105 C 0.64618(9) 0.37137(18) 0.68787(7) 0.0374(7) Uani 1 1 d . . . . .
C106 C 0.66907(11) 0.3168(2) 0.71594(8) 0.0485(8) Uani 1 1 d . . . . .
C107 C 0.63903(15) 0.2642(3) 0.72523(12) 0.0875(15) Uani 1 1 d . . . . .
H10A H 0.6543 0.2304 0.7430 0.131 Uiso 1 1 calc R . . . .
H10B H 0.6206 0.2980 0.7312 0.131 Uiso 1 1 calc R . . . .
H10C H 0.6234 0.2313 0.7073 0.131 Uiso 1 1 calc R . . . .
C108 C 0.69967(13) 0.2636(3) 0.70797(11) 0.0737(12) Uani 1 1 d . . . . .
H10D H 0.7138 0.2295 0.7260 0.111 Uiso 1 1 calc R . . . .
H10E H 0.6851 0.2308 0.6897 0.111 Uiso 1 1 calc R . . . .
H10F H 0.7194 0.2967 0.7032 0.111 Uiso 1 1 calc R . . . .
C109 C 0.69240(18) 0.3736(3) 0.74323(11) 0.1000(19) Uani 1 1 d . . . . .
H10G H 0.7077 0.3428 0.7619 0.150 Uiso 1 1 calc R . . . .
H10H H 0.7111 0.4061 0.7370 0.150 Uiso 1 1 calc R . . . .
H10I H 0.6731 0.4079 0.7480 0.150 Uiso 1 1 calc R . . . .
C110 C 0.57464(10) 0.44570(17) 0.59902(7) 0.0378(7) Uani 1 1 d . . . . .
C111 C 0.54792(12) 0.4625(2) 0.56423(9) 0.0569(9) Uani 1 1 d . . . . .
C112 C 0.5682(2) 0.4321(4) 0.54135(10) 0.1030(19) Uani 1 1 d . . . . .
H11A H 0.5953 0.4552 0.5471 0.154 Uiso 1 1 calc R . . . .
H11B H 0.5704 0.3745 0.5427 0.154 Uiso 1 1 calc R . . . .
H11C H 0.5517 0.4476 0.5198 0.154 Uiso 1 1 calc R . . . .
C113 C 0.50503(15) 0.4273(3) 0.55586(12) 0.1011(19) Uani 1 1 d . . . . .
H11D H 0.4889 0.4388 0.5338 0.152 Uiso 1 1 calc R . . . .
H11E H 0.5070 0.3700 0.5591 0.152 Uiso 1 1 calc R . . . .
H11F H 0.4920 0.4508 0.5694 0.152 Uiso 1 1 calc R . . . .
C114 C 0.54502(16) 0.5544(3) 0.56224(12) 0.0830(14) Uani 1 1 d . . . . .
H11G H 0.5722 0.5767 0.5675 0.124 Uiso 1 1 calc R . . . .
H11H H 0.5281 0.5701 0.5409 0.124 Uiso 1 1 calc R . . . .
H11I H 0.5330 0.5740 0.5771 0.124 Uiso 1 1 calc R . . . .
C4 C 0.7118(5) 0.3756(8) 0.55426(16) 0.124(3) Uani 0.404(8) 1 d D U P A 1
H4A H 0.7178 0.4272 0.5473 0.186 Uiso 0.404(8) 1 calc R . P A 1
H4B H 0.7252 0.3341 0.5467 0.186 Uiso 0.404(8) 1 calc R . P A 1
H4C H 0.6825 0.3668 0.5458 0.186 Uiso 0.404(8) 1 calc R . P A 1
C6 C 0.7181(4) 0.2921(4) 0.6022(3) 0.105(3) Uani 0.404(8) 1 d D U P A 1
H6A H 0.7281 0.2915 0.6252 0.157 Uiso 0.404(8) 1 calc R . P A 1
H6B H 0.6889 0.2830 0.5939 0.157 Uiso 0.404(8) 1 calc R . P A 1
H6C H 0.7316 0.2503 0.5948 0.157 Uiso 0.404(8) 1 calc R . P A 1
C8 C 0.77365(18) 0.3900(7) 0.6046(3) 0.116(3) Uani 0.404(8) 1 d D U P A 1
H8A H 0.7831 0.3885 0.6275 0.174 Uiso 0.404(8) 1 calc R . P A 1
H8B H 0.7879 0.3498 0.5971 0.174 Uiso 0.404(8) 1 calc R . P A 1
H8C H 0.7791 0.4423 0.5977 0.174 Uiso 0.404(8) 1 calc R . P A 1
C11 C 0.7876(3) 0.5248(5) 0.7202(2) 0.173(4) Uani 0.653(7) 1 d D U P B 1
H11J H 0.7668 0.4909 0.7231 0.259 Uiso 0.653(7) 1 calc R . P B 1
H11K H 0.8000 0.4976 0.7071 0.259 Uiso 0.653(7) 1 calc R . P B 1
H11L H 0.8083 0.5367 0.7407 0.259 Uiso 0.653(7) 1 calc R . P B 1
C13 C 0.8005(3) 0.6572(6) 0.6993(2) 0.155(4) Uani 0.653(7) 1 d D U P B 1
H13A H 0.8215 0.6689 0.7198 0.233 Uiso 0.653(7) 1 calc R . P B 1
H13B H 0.8128 0.6304 0.6860 0.233 Uiso 0.653(7) 1 calc R . P B 1
H13C H 0.7880 0.7066 0.6893 0.233 Uiso 0.653(7) 1 calc R . P B 1
C15 C 0.7475(3) 0.6456(7) 0.7246(3) 0.189(4) Uani 0.653(7) 1 d D U P B 1
H15A H 0.7269 0.6109 0.7274 0.284 Uiso 0.653(7) 1 calc R . P B 1
H15B H 0.7680 0.6582 0.7451 0.284 Uiso 0.653(7) 1 calc R . P B 1
H15C H 0.7346 0.6944 0.7142 0.284 Uiso 0.653(7) 1 calc R . P B 1
C29 C 0.7290(2) 1.0645(5) 0.55689(17) 0.130(3) Uani 0.764(8) 1 d D U P C 1
H29A H 0.7481 1.0226 0.5674 0.195 Uiso 0.764(8) 1 calc R . P C 1
H29B H 0.7407 1.0978 0.5448 0.195 Uiso 0.764(8) 1 calc R . P C 1
H29C H 0.7233 1.0968 0.5726 0.195 Uiso 0.764(8) 1 calc R . P C 1
C31 C 0.6981(2) 0.9759(4) 0.50985(15) 0.104(2) Uani 0.764(8) 1 d D U P C 1
H31A H 0.7174 0.9344 0.5206 0.156 Uiso 0.764(8) 1 calc R . P C 1
H31B H 0.6729 0.9517 0.4958 0.156 Uiso 0.764(8) 1 calc R . P C 1
H31C H 0.7096 1.0088 0.4975 0.156 Uiso 0.764(8) 1 calc R . P C 1
C33 C 0.6587(2) 1.0929(4) 0.51772(18) 0.107(3) Uani 0.764(8) 1 d D U P C 1
H33A H 0.6336 1.0688 0.5036 0.161 Uiso 0.764(8) 1 calc R . P C 1
H33B H 0.6529 1.1252 0.5334 0.161 Uiso 0.764(8) 1 calc R . P C 1
H33C H 0.6703 1.1262 0.5056 0.161 Uiso 0.764(8) 1 calc R . P C 1
C37 C 0.7605(2) 0.9392(5) 0.68750(16) 0.115(3) Uani 0.754(10) 1 d D U P D 1
H37A H 0.7770 0.9699 0.7059 0.172 Uiso 0.754(10) 1 calc R . P D 1
H37B H 0.7516 0.8903 0.6944 0.172 Uiso 0.754(10) 1 calc R . P D 1
H37C H 0.7766 0.9264 0.6747 0.172 Uiso 0.754(10) 1 calc R . P D 1
C39 C 0.69832(19) 1.0102(5) 0.68821(14) 0.097(2) Uani 0.754(10) 1 d D U P D 1
H39A H 0.6747 1.0413 0.6757 0.145 Uiso 0.754(10) 1 calc R . P D 1
H39B H 0.6893 0.9620 0.6956 0.145 Uiso 0.754(10) 1 calc R . P D 1
H39C H 0.7151 1.0414 0.7063 0.145 Uiso 0.754(10) 1 calc R . P D 1
C41 C 0.7371(3) 1.0647(4) 0.65634(16) 0.121(3) Uani 0.754(10) 1 d D U P D 1
H41A H 0.7134 1.0956 0.6439 0.182 Uiso 0.754(10) 1 calc R . P D 1
H41B H 0.7538 1.0958 0.6745 0.182 Uiso 0.754(10) 1 calc R . P D 1
H41C H 0.7530 1.0513 0.6434 0.182 Uiso 0.754(10) 1 calc R . P D 1
C45 C 0.6133(3) 1.1913(5) 0.63815(17) 0.107(3) Uani 0.576(12) 1 d D U P E 1
H45A H 0.6374 1.1677 0.6361 0.161 Uiso 0.576(12) 1 calc R . P E 1
H45B H 0.6185 1.2470 0.6440 0.161 Uiso 0.576(12) 1 calc R . P E 1
H45C H 0.6067 1.1633 0.6545 0.161 Uiso 0.576(12) 1 calc R . P E 1
C47 C 0.5878(3) 1.2264(4) 0.57990(17) 0.071(2) Uani 0.576(12) 1 d D U P E 1
H47A H 0.6123 1.2028 0.5785 0.107 Uiso 0.576(12) 1 calc R . P E 1
H47B H 0.5653 1.2201 0.5598 0.107 Uiso 0.576(12) 1 calc R . P E 1
H47C H 0.5924 1.2827 0.5848 0.107 Uiso 0.576(12) 1 calc R . P E 1
C49 C 0.5382(2) 1.2216(5) 0.6088(3) 0.091(3) Uani 0.576(12) 1 d D U P E 1
H49A H 0.5158 1.2168 0.5885 0.136 Uiso 0.576(12) 1 calc R . P E 1
H49B H 0.5312 1.1938 0.6249 0.136 Uiso 0.576(12) 1 calc R . P E 1
H49C H 0.5430 1.2775 0.6144 0.136 Uiso 0.576(12) 1 calc R . P E 1
C59 C 0.36951(17) 0.9735(4) 0.58902(18) 0.122(3) Uani 0.805(6) 1 d D U P F 1
H59A H 0.3690 0.9317 0.6037 0.182 Uiso 0.805(6) 1 calc R . P F 1
H59B H 0.3464 1.0090 0.5855 0.182 Uiso 0.805(6) 1 calc R . P F 1
H59C H 0.3678 0.9499 0.5690 0.182 Uiso 0.805(6) 1 calc R . P F 1
C61 C 0.4106(2) 1.0869(4) 0.58009(17) 0.119(3) Uani 0.805(6) 1 d D U P F 1
H61A H 0.4080 1.0638 0.5598 0.179 Uiso 0.805(6) 1 calc R . P F 1
H61B H 0.3882 1.1238 0.5772 0.179 Uiso 0.805(6) 1 calc R . P F 1
H61C H 0.4364 1.1151 0.5888 0.179 Uiso 0.805(6) 1 calc R . P F 1
C63 C 0.4134(2) 1.0559(4) 0.63508(14) 0.137(3) Uani 0.805(6) 1 d D U P F 1
H63A H 0.4125 1.0132 0.6493 0.206 Uiso 0.805(6) 1 calc R . P F 1
H63B H 0.4392 1.0840 0.6440 0.206 Uiso 0.805(6) 1 calc R . P F 1
H63C H 0.3910 1.0927 0.6324 0.206 Uiso 0.805(6) 1 calc R . P F 1
C66 C 0.5254(2) 0.9975(6) 0.7216(2) 0.122(3) Uani 0.659(7) 1 d D U P G 1
H66A H 0.5062 0.9547 0.7200 0.184 Uiso 0.659(7) 1 calc R . P G 1
H66B H 0.5373 1.0152 0.7434 0.184 Uiso 0.659(7) 1 calc R . P G 1
H66C H 0.5112 1.0417 0.7083 0.184 Uiso 0.659(7) 1 calc R . P G 1
C68 C 0.5895(3) 1.0350(5) 0.71304(19) 0.118(3) Uani 0.659(7) 1 d D U P G 1
H68A H 0.6109 1.0159 0.7060 0.177 Uiso 0.659(7) 1 calc R . P G 1
H68B H 0.5753 1.0792 0.6997 0.177 Uiso 0.659(7) 1 calc R . P G 1
H68C H 0.6014 1.0526 0.7349 0.177 Uiso 0.659(7) 1 calc R . P G 1
C70 C 0.5819(3) 0.8996(5) 0.7326(2) 0.130(3) Uani 0.659(7) 1 d D U P G 1
H70A H 0.5630 0.8563 0.7312 0.195 Uiso 0.659(7) 1 calc R . P G 1
H70B H 0.6038 0.8806 0.7262 0.195 Uiso 0.659(7) 1 calc R . P G 1
H70C H 0.5932 0.9190 0.7542 0.195 Uiso 0.659(7) 1 calc R . P G 1
C75 C 0.3790(2) 0.7904(4) 0.6799(2) 0.118(3) Uani 0.699(7) 1 d D U P H 1
H75A H 0.3609 0.7922 0.6918 0.177 Uiso 0.699(7) 1 calc R . P H 1
H75B H 0.3926 0.8415 0.6815 0.177 Uiso 0.699(7) 1 calc R . P H 1
H75C H 0.3631 0.7792 0.6578 0.177 Uiso 0.699(7) 1 calc R . P H 1
C77 C 0.3896(2) 0.6456(4) 0.6935(2) 0.107(3) Uani 0.699(7) 1 d D U P H 1
H77A H 0.4099 0.6042 0.7021 0.160 Uiso 0.699(7) 1 calc R . P H 1
H77B H 0.3731 0.6504 0.7066 0.160 Uiso 0.699(7) 1 calc R . P H 1
H77C H 0.3721 0.6317 0.6721 0.160 Uiso 0.699(7) 1 calc R . P H 1
C79 C 0.4382(2) 0.7462(6) 0.72732(15) 0.136(3) Uani 0.699(7) 1 d D U P H 1
H79A H 0.4585 0.7046 0.7358 0.203 Uiso 0.699(7) 1 calc R . P H 1
H79B H 0.4519 0.7965 0.7274 0.203 Uiso 0.699(7) 1 calc R . P H 1
H79C H 0.4216 0.7509 0.7403 0.203 Uiso 0.699(7) 1 calc R . P H 1
C84 C 0.3672(2) 0.7036(6) 0.5612(3) 0.107(3) Uani 0.481(7) 1 d D U P I 1
H84A H 0.3582 0.6981 0.5790 0.161 Uiso 0.481(7) 1 calc R . P I 1
H84B H 0.3753 0.7584 0.5599 0.161 Uiso 0.481(7) 1 calc R . P I 1
H84C H 0.3451 0.6893 0.5418 0.161 Uiso 0.481(7) 1 calc R . P I 1
C86 C 0.4186(3) 0.6564(7) 0.53808(19) 0.110(3) Uani 0.481(7) 1 d D U P I 1
H86A H 0.4417 0.6212 0.5413 0.166 Uiso 0.481(7) 1 calc R . P I 1
H86B H 0.3965 0.6419 0.5186 0.166 Uiso 0.481(7) 1 calc R . P I 1
H86C H 0.4267 0.7111 0.5367 0.166 Uiso 0.481(7) 1 calc R . P I 1
C88 C 0.3913(3) 0.5614(4) 0.5687(2) 0.106(3) Uani 0.481(7) 1 d D U P I 1
H88A H 0.3821 0.5566 0.5864 0.158 Uiso 0.481(7) 1 calc R . P I 1
H88B H 0.3694 0.5463 0.5492 0.158 Uiso 0.481(7) 1 calc R . P I 1
H88C H 0.4146 0.5266 0.5721 0.158 Uiso 0.481(7) 1 calc R . P I 1
C92 C 0.4243(3) 0.3990(9) 0.6638(4) 0.076(3) Uani 0.291(11) 1 d D U P J 1
H92A H 0.4291 0.4389 0.6803 0.113 Uiso 0.291(11) 1 calc R . P J 1
H92B H 0.4101 0.4233 0.6432 0.113 Uiso 0.291(11) 1 calc R . P J 1
H92C H 0.4077 0.3564 0.6672 0.113 Uiso 0.291(11) 1 calc R . P J 1
C93 C 0.4582(5) 0.3011(8) 0.6386(3) 0.090(3) Uani 0.291(11) 1 d D U P J 1
H93A H 0.4405 0.2597 0.6413 0.135 Uiso 0.291(11) 1 calc R . P J 1
H93B H 0.4455 0.3258 0.6180 0.135 Uiso 0.291(11) 1 calc R . P J 1
H93C H 0.4842 0.2778 0.6401 0.135 Uiso 0.291(11) 1 calc R . P J 1
C96 C 0.4885(4) 0.3272(10) 0.6977(2) 0.089(3) Uani 0.291(11) 1 d D U P J 1
H96A H 0.4930 0.3675 0.7140 0.134 Uiso 0.291(11) 1 calc R . P J 1
H96B H 0.4722 0.2842 0.7013 0.134 Uiso 0.291(11) 1 calc R . P J 1
H96C H 0.5146 0.3063 0.6984 0.134 Uiso 0.291(11) 1 calc R . P J 1
C100 C 0.6034(3) 0.5234(4) 0.77295(15) 0.124(3) Uani 0.803(7) 1 d D U P K 1
H10J H 0.6203 0.4893 0.7654 0.185 Uiso 0.803(7) 1 calc R . P K 1
H10K H 0.6182 0.5370 0.7950 0.185 Uiso 0.803(7) 1 calc R . P K 1
H10L H 0.5784 0.4956 0.7710 0.185 Uiso 0.803(7) 1 calc R . P K 1
C102 C 0.6337(2) 0.6390(5) 0.75579(19) 0.126(3) Uani 0.803(7) 1 d D U P K 1
H10M H 0.6489 0.6033 0.7472 0.189 Uiso 0.803(7) 1 calc R . P K 1
H10N H 0.6284 0.6887 0.7440 0.189 Uiso 0.803(7) 1 calc R . P K 1
H10O H 0.6496 0.6498 0.7779 0.189 Uiso 0.803(7) 1 calc R . P K 1
C104 C 0.5662(2) 0.6516(5) 0.76588(16) 0.113(3) Uani 0.803(7) 1 d D U P K 1
H10P H 0.5813 0.6640 0.7880 0.170 Uiso 0.803(7) 1 calc R . P K 1
H10Q H 0.5591 0.7007 0.7538 0.170 Uiso 0.803(7) 1 calc R . P K 1
H10R H 0.5415 0.6226 0.7640 0.170 Uiso 0.803(7) 1 calc R . P K 1
C3 C 0.7610(3) 0.4006(5) 0.5786(3) 0.114(3) Uani 0.596(8) 1 d D U P A 2
H3A H 0.7503 0.4418 0.5627 0.171 Uiso 0.596(8) 1 calc R . P A 2
H3B H 0.7840 0.4216 0.5962 0.171 Uiso 0.596(8) 1 calc R . P A 2
H3C H 0.7700 0.3556 0.5694 0.171 Uiso 0.596(8) 1 calc R . P A 2
C5 C 0.6903(2) 0.3423(6) 0.5628(2) 0.124(3) Uani 0.596(8) 1 d D U P A 2
H5A H 0.6692 0.3253 0.5705 0.186 Uiso 0.596(8) 1 calc R . P A 2
H5B H 0.6797 0.3845 0.5473 0.186 Uiso 0.596(8) 1 calc R . P A 2
H5C H 0.6986 0.2975 0.5530 0.186 Uiso 0.596(8) 1 calc R . P A 2
C7 C 0.7436(3) 0.3081(5) 0.6160(2) 0.121(3) Uani 0.596(8) 1 d D U P A 2
H7A H 0.7221 0.2916 0.6233 0.182 Uiso 0.596(8) 1 calc R . P A 2
H7B H 0.7525 0.2626 0.6069 0.182 Uiso 0.596(8) 1 calc R . P A 2
H7C H 0.7665 0.3287 0.6337 0.182 Uiso 0.596(8) 1 calc R . P A 2
C12 C 0.8054(4) 0.5687(12) 0.6986(4) 0.183(5) Uani 0.347(7) 1 d D U P B 2
H12A H 0.8060 0.5880 0.6785 0.275 Uiso 0.347(7) 1 calc R . P B 2
H12B H 0.8301 0.5855 0.7157 0.275 Uiso 0.347(7) 1 calc R . P B 2
H12C H 0.8039 0.5109 0.6982 0.275 Uiso 0.347(7) 1 calc R . P B 2
C14 C 0.7696(6) 0.6947(5) 0.7041(4) 0.173(5) Uani 0.347(7) 1 d D U P B 2
H14A H 0.7704 0.7133 0.6840 0.259 Uiso 0.347(7) 1 calc R . P B 2
H14B H 0.7456 0.7161 0.7071 0.259 Uiso 0.347(7) 1 calc R . P B 2
H14C H 0.7940 0.7126 0.7212 0.259 Uiso 0.347(7) 1 calc R . P B 2
C16 C 0.7667(5) 0.5729(11) 0.7358(2) 0.161(5) Uani 0.347(7) 1 d D U P B 2
H16A H 0.7906 0.5919 0.7530 0.241 Uiso 0.347(7) 1 calc R . P B 2
H16B H 0.7422 0.5927 0.7385 0.241 Uiso 0.347(7) 1 calc R . P B 2
H16C H 0.7664 0.5150 0.7358 0.241 Uiso 0.347(7) 1 calc R . P B 2
C30 C 0.73525(19) 1.0194(12) 0.5426(5) 0.098(5) Uani 0.236(8) 1 d D U P C 2
H30A H 0.7495 1.0317 0.5649 0.148 Uiso 0.236(8) 1 calc R . P C 2
H30B H 0.7416 0.9652 0.5385 0.148 Uiso 0.236(8) 1 calc R . P C 2
H30C H 0.7439 1.0561 0.5297 0.148 Uiso 0.236(8) 1 calc R . P C 2
C32 C 0.6664(6) 1.0081(13) 0.49945(17) 0.109(6) Uani 0.236(8) 1 d D U P C 2
H32A H 0.6372 1.0133 0.4944 0.164 Uiso 0.236(8) 1 calc R . P C 2
H32B H 0.6750 1.0448 0.4865 0.164 Uiso 0.236(8) 1 calc R . P C 2
H32C H 0.6727 0.9539 0.4952 0.164 Uiso 0.236(8) 1 calc R . P C 2
C34 C 0.6790(6) 1.1124(5) 0.5415(5) 0.097(5) Uani 0.236(8) 1 d D U P C 2
H34A H 0.6935 1.1243 0.5637 0.145 Uiso 0.236(8) 1 calc R . P C 2
H34B H 0.6873 1.1497 0.5285 0.145 Uiso 0.236(8) 1 calc R . P C 2
H34C H 0.6498 1.1169 0.5366 0.145 Uiso 0.236(8) 1 calc R . P C 2
C38 C 0.7371(7) 0.9211(7) 0.6924(3) 0.095(5) Uani 0.246(10) 1 d D U P D 2
H38A H 0.7479 0.8773 0.6838 0.142 Uiso 0.246(10) 1 calc R . P D 2
H38B H 0.7582 0.9410 0.7115 0.142 Uiso 0.246(10) 1 calc R . P D 2
H38C H 0.7140 0.9026 0.6974 0.142 Uiso 0.246(10) 1 calc R . P D 2
C40 C 0.7063(6) 1.0571(9) 0.6814(4) 0.101(5) Uani 0.246(10) 1 d D U P D 2
H40A H 0.6830 1.0386 0.6863 0.151 Uiso 0.246(10) 1 calc R . P D 2
H40B H 0.7273 1.0766 0.7006 0.151 Uiso 0.246(10) 1 calc R . P D 2
H40C H 0.6977 1.0997 0.6659 0.151 Uiso 0.246(10) 1 calc R . P D 2
C42 C 0.7599(4) 1.0170(13) 0.6601(5) 0.106(5) Uani 0.246(10) 1 d D U P D 2
H42A H 0.7707 0.9731 0.6515 0.159 Uiso 0.246(10) 1 calc R . P D 2
H42B H 0.7513 1.0597 0.6446 0.159 Uiso 0.246(10) 1 calc R . P D 2
H42C H 0.7810 1.0365 0.6793 0.159 Uiso 0.246(10) 1 calc R . P D 2
C46 C 0.6096(3) 1.2245(7) 0.5957(4) 0.102(4) Uani 0.424(12) 1 d D U P E 2
H46A H 0.6113 1.2807 0.6011 0.153 Uiso 0.424(12) 1 calc R . P E 2
H46B H 0.6359 1.1994 0.6065 0.153 Uiso 0.424(12) 1 calc R . P E 2
H46C H 0.6019 1.2184 0.5730 0.153 Uiso 0.424(12) 1 calc R . P E 2
C48 C 0.5354(2) 1.2269(6) 0.5910(3) 0.078(3) Uani 0.424(12) 1 d D U P E 2
H48A H 0.5295 1.2337 0.5685 0.116 Uiso 0.424(12) 1 calc GR . P E 2
H48B H 0.5365 1.2786 0.6008 0.116 Uiso 0.424(12) 1 calc GR . P E 2
H48C H 0.5142 1.1948 0.5941 0.116 Uiso 0.424(12) 1 calc GR . P E 2
C50 C 0.5903(5) 1.1872(7) 0.64278(11) 0.093(3) Uani 0.424(12) 1 d D U P E 2
H50A H 0.5696 1.1619 0.6491 0.139 Uiso 0.424(12) 1 calc R . P E 2
H50B H 0.6161 1.1591 0.6523 0.139 Uiso 0.424(12) 1 calc R . P E 2
H50C H 0.5937 1.2423 0.6499 0.139 Uiso 0.424(12) 1 calc R . P E 2
C58 C 0.3804(5) 0.9968(12) 0.6198(5) 0.095(5) Uani 0.195(6) 1 d D U P F 2
H58A H 0.3952 0.9977 0.6426 0.142 Uiso 0.195(6) 1 calc R . P F 2
H58B H 0.3578 1.0340 0.6143 0.142 Uiso 0.195(6) 1 calc R . P F 2
H58C H 0.3701 0.9434 0.6133 0.142 Uiso 0.195(6) 1 calc R . P F 2
C60 C 0.3867(6) 1.0196(15) 0.56699(15) 0.116(6) Uani 0.195(6) 1 d D U P F 2
H60A H 0.4053 1.0349 0.5565 0.174 Uiso 0.195(6) 1 calc R . P F 2
H60B H 0.3763 0.9664 0.5603 0.174 Uiso 0.195(6) 1 calc R . P F 2
H60C H 0.3640 1.0569 0.5613 0.174 Uiso 0.195(6) 1 calc R . P F 2
C62 C 0.4270(6) 1.1036(6) 0.6137(6) 0.104(5) Uani 0.195(6) 1 d D U P F 2
H62A H 0.4452 1.1181 0.6028 0.155 Uiso 0.195(6) 1 calc R . P F 2
H62B H 0.4049 1.1421 0.6087 0.155 Uiso 0.195(6) 1 calc R . P F 2
H62C H 0.4421 1.1031 0.6364 0.155 Uiso 0.195(6) 1 calc R . P F 2
C67 C 0.5387(5) 1.0496(5) 0.7054(3) 0.112(3) Uani 0.341(7) 1 d D U P G 2
H67A H 0.5438 1.0770 0.6884 0.168 Uiso 0.341(7) 1 calc R . P G 2
H67B H 0.5095 1.0432 0.7000 0.168 Uiso 0.341(7) 1 calc R . P G 2
H67C H 0.5498 1.0807 0.7248 0.168 Uiso 0.341(7) 1 calc R . P G 2
C69 C 0.6053(2) 0.9792(10) 0.7198(3) 0.120(4) Uani 0.341(7) 1 d D U P G 2
H69A H 0.6107 1.0061 0.7028 0.180 Uiso 0.341(7) 1 calc R . P G 2
H69B H 0.6157 1.0112 0.7390 0.180 Uiso 0.341(7) 1 calc R . P G 2
H69C H 0.6187 0.9276 0.7236 0.180 Uiso 0.341(7) 1 calc R . P G 2
C71 C 0.5509(5) 0.9252(8) 0.7375(2) 0.119(3) Uani 0.341(7) 1 d D U P G 2
H71A H 0.5217 0.9177 0.7317 0.179 Uiso 0.341(7) 1 calc R . P G 2
H71B H 0.5644 0.8737 0.7413 0.179 Uiso 0.341(7) 1 calc R . P G 2
H71C H 0.5613 0.9572 0.7566 0.179 Uiso 0.341(7) 1 calc R . P G 2
C74 C 0.4084(5) 0.8103(4) 0.7044(4) 0.095(4) Uani 0.301(7) 1 d D U P H 2
H74A H 0.4027 0.8466 0.6866 0.142 Uiso 0.301(7) 1 calc R . P H 2
H74B H 0.3866 0.8139 0.7128 0.142 Uiso 0.301(7) 1 calc R . P H 2
H74C H 0.4341 0.8246 0.7208 0.142 Uiso 0.301(7) 1 calc R . P H 2
C76 C 0.3702(3) 0.7028(10) 0.6673(3) 0.116(5) Uani 0.301(7) 1 d D U P H 2
H76A H 0.3646 0.7393 0.6496 0.174 Uiso 0.301(7) 1 calc R . P H 2
H76B H 0.3717 0.6488 0.6602 0.174 Uiso 0.301(7) 1 calc R . P H 2
H76C H 0.3484 0.7063 0.6757 0.174 Uiso 0.301(7) 1 calc R . P H 2
C78 C 0.4197(5) 0.6676(7) 0.7212(3) 0.110(5) Uani 0.301(7) 1 d D U P H 2
H78A H 0.4213 0.6136 0.7141 0.165 Uiso 0.301(7) 1 calc R . P H 2
H78B H 0.4455 0.6818 0.7377 0.165 Uiso 0.301(7) 1 calc R . P H 2
H78C H 0.3980 0.6710 0.7296 0.165 Uiso 0.301(7) 1 calc R . P H 2
C83 C 0.3707(2) 0.6057(6) 0.5748(2) 0.114(3) Uani 0.519(7) 1 d D U P I 2
H83A H 0.3602 0.6416 0.5868 0.170 Uiso 0.519(7) 1 calc R . P I 2
H83B H 0.3486 0.5897 0.5555 0.170 Uiso 0.519(7) 1 calc R . P I 2
H83C H 0.3822 0.5588 0.5874 0.170 Uiso 0.519(7) 1 calc R . P I 2
C85 C 0.3859(3) 0.7232(4) 0.5463(2) 0.109(3) Uani 0.519(7) 1 d D U P I 2
H85A H 0.4070 0.7499 0.5408 0.164 Uiso 0.519(7) 1 calc R . P I 2
H85B H 0.3636 0.7079 0.5270 0.164 Uiso 0.519(7) 1 calc R . P I 2
H85C H 0.3756 0.7590 0.5585 0.164 Uiso 0.519(7) 1 calc R . P I 2
C87 C 0.4208(3) 0.5920(6) 0.5469(2) 0.109(3) Uani 0.519(7) 1 d D U P I 2
H87A H 0.4417 0.6194 0.5415 0.163 Uiso 0.519(7) 1 calc R . P I 2
H87B H 0.4324 0.5452 0.5595 0.163 Uiso 0.519(7) 1 calc R . P I 2
H87C H 0.3988 0.5761 0.5276 0.163 Uiso 0.519(7) 1 calc R . P I 2
C91 C 0.43096(19) 0.3854(5) 0.67686(19) 0.092(2) Uani 0.709(11) 1 d D U P J 2
H91A H 0.4146 0.3382 0.6761 0.138 Uiso 0.709(11) 1 calc R . P J 2
H91B H 0.4427 0.4044 0.6986 0.138 Uiso 0.709(11) 1 calc R . P J 2
H91C H 0.4138 0.4267 0.6636 0.138 Uiso 0.709(11) 1 calc R . P J 2
C94 C 0.4472(2) 0.3425(5) 0.62910(13) 0.0912(19) Uani 0.709(11) 1 d D U P J 2
H94A H 0.4691 0.3295 0.6216 0.137 Uiso 0.709(11) 1 calc R . P J 2
H94B H 0.4293 0.2967 0.6263 0.137 Uiso 0.709(11) 1 calc R . P J 2
H94C H 0.4317 0.3873 0.6171 0.137 Uiso 0.709(11) 1 calc R . P J 2
C95 C 0.4905(2) 0.2927(4) 0.6834(2) 0.103(2) Uani 0.709(11) 1 d D U P J 2
H95A H 0.5122 0.2802 0.6756 0.155 Uiso 0.709(11) 1 calc R . P J 2
H95B H 0.5023 0.3060 0.7058 0.155 Uiso 0.709(11) 1 calc R . P J 2
H95C H 0.4726 0.2470 0.6805 0.155 Uiso 0.709(11) 1 calc R . P J 2
C99 C 0.5661(6) 0.5628(14) 0.7697(5) 0.110(6) Uani 0.197(7) 1 d D U P K 2
H99A H 0.5384 0.5829 0.7602 0.165 Uiso 0.197(7) 1 calc R . P K 2
H99B H 0.5660 0.5053 0.7675 0.165 Uiso 0.197(7) 1 calc R . P K 2
H99C H 0.5771 0.5767 0.7921 0.165 Uiso 0.197(7) 1 calc R . P K 2
C101 C 0.6362(4) 0.5659(17) 0.7691(5) 0.098(6) Uani 0.197(7) 1 d D U P K 2
H10S H 0.6472 0.5832 0.7910 0.146 Uiso 0.197(7) 1 calc R . P K 2
H10T H 0.6350 0.5081 0.7683 0.146 Uiso 0.197(7) 1 calc R . P K 2
H10U H 0.6536 0.5849 0.7581 0.146 Uiso 0.197(7) 1 calc R . P K 2
C103 C 0.5904(9) 0.6909(4) 0.7562(6) 0.099(6) Uani 0.197(7) 1 d D U P K 2
H10V H 0.5624 0.7083 0.7456 0.149 Uiso 0.197(7) 1 calc R . P K 2
H10W H 0.5995 0.7051 0.7785 0.149 Uiso 0.197(7) 1 calc R . P K 2
H10X H 0.6078 0.7168 0.7467 0.149 Uiso 0.197(7) 1 calc R . P K 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9103(17) . ?
Cr1 F8 1.9188(17) . ?
Cr1 O1 1.953(2) . ?
Cr1 O3 1.954(2) . ?
Cr1 O30 1.952(2) . ?
Cr1 O32 1.953(2) . ?
Cr2 F1 1.8974(16) . ?
Cr2 F2 1.9103(17) . ?
Cr2 O2 1.955(2) . ?
Cr2 O4 1.947(2) . ?
Cr2 O5 1.953(2) . ?
Cr2 O7 1.952(2) . ?
Cr3 F2 1.9059(17) . ?
Cr3 F3 1.9033(17) . ?
Cr3 O6 1.951(2) . ?
Cr3 O8 1.963(2) . ?
Cr3 O9 1.953(2) . ?
Cr3 O11 1.951(2) . ?
Cr4 F3 1.9104(17) . ?
Cr4 F4 1.9161(17) . ?
Cr4 O10 1.960(2) . ?
Cr4 O12 1.961(2) . ?
Cr4 O13 1.949(2) . ?
Cr4 O15 1.949(2) . ?
Cr5 F4 1.9149(17) . ?
Cr5 F5 1.9170(17) . ?
Cr5 O14 1.945(2) . ?
Cr5 O16 1.944(2) . ?
Cr5 O17 1.949(3) . ?
Cr5 O19 1.951(3) . ?
Cr6 F5 1.9067(17) . ?
Cr6 F6 1.9010(17) . ?
Cr6 O18 1.948(3) . ?
Cr6 O20 1.951(3) . ?
Cr6 O21 1.950(3) . ?
Cr6 O23 1.954(3) . ?
Cr7 F6 1.9087(18) . ?
Cr7 F7 1.9019(17) . ?
Cr7 O22 1.950(2) . ?
Cr7 O24 1.961(3) . ?
Cr7 O25 1.950(2) . ?
Cr7 O27 1.952(2) . ?
Cr8 F7 1.9101(17) . ?
Cr8 F8 1.9151(16) . ?
Cr8 O26 1.940(2) . ?
Cr8 O28 1.960(2) . ?
Cr8 O29 1.952(2) . ?
Cr8 O31 1.960(2) . ?
O1 C1 1.251(4) . ?
O2 C1 1.253(4) . ?
O3 C9 1.256(4) . ?
O4 C9 1.248(4) . ?
O5 C17 1.251(4) . ?
O6 C17 1.242(4) . ?
O7 C22 1.257(4) . ?
O8 C22 1.258(4) . ?
O9 C27 1.248(4) . ?
O10 C27 1.246(4) . ?
O11 C35 1.256(4) . ?
O12 C35 1.247(4) . ?
O13 C43 1.243(4) . ?
O14 C43 1.241(4) . ?
O15 C51 1.248(4) . ?
O16 C51 1.251(4) . ?
O17 C56 1.218(4) . ?
O18 C56 1.240(4) . ?
O19 C64 1.243(4) . ?
O20 C64 1.243(4) . ?
O21 C72 1.230(4) . ?
O22 C72 1.241(4) . ?
O23 C80 1.249(4) . ?
O24 C80 1.240(4) . ?
O25 C89 1.246(4) . ?
O26 C89 1.250(4) . ?
O27 C97 1.259(4) . ?
O28 C97 1.249(4) . ?
O29 C105 1.251(4) . ?
O30 C105 1.251(4) . ?
O31 C110 1.258(4) . ?
O32 C110 1.251(4) . ?
C1 C2 1.522(3) . ?
C2 C4 1.521(3) . ?
C2 C6 1.521(3) . ?
C2 C8 1.522(3) . ?
C2 C3 1.521(3) . ?
C2 C5 1.523(3) . ?
C2 C7 1.521(3) . ?
C9 C10 1.522(4) . ?
C10 C11 1.523(4) . ?
C10 C13 1.521(4) . ?
C10 C15 1.523(4) . ?
C10 C12 1.523(4) . ?
C10 C14 1.523(4) . ?
C10 C16 1.522(4) . ?
C17 C18 1.527(5) . ?
C18 C19 1.524(7) . ?
C18 C20 1.534(7) . ?
C18 C21 1.523(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.514(5) . ?
C23 C24 1.532(7) . ?
C23 C25 1.504(7) . ?
C23 C26 1.504(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.513(3) . ?
C28 C29 1.513(3) . ?
C28 C31 1.514(3) . ?
C28 C33 1.512(3) . ?
C28 C30 1.512(3) . ?
C28 C32 1.512(3) . ?
C28 C34 1.513(3) . ?
C35 C36 1.513(3) . ?
C36 C37 1.510(3) . ?
C36 C39 1.514(3) . ?
C36 C41 1.514(3) . ?
C36 C38 1.514(3) . ?
C36 C40 1.512(3) . ?
C36 C42 1.513(3) . ?
C43 C44 1.526(3) . ?
C44 C45 1.525(3) . ?
C44 C47 1.529(3) . ?
C44 C49 1.524(3) . ?
C44 C46 1.524(3) . ?
C44 C48 1.527(3) . ?
C44 C50 1.527(3) . ?
C51 C52 1.522(5) . ?
C52 C53 1.521(7) . ?
C52 C54 1.517(7) . ?
C52 C55 1.511(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.512(3) . ?
C57 C59 1.512(3) . ?
C57 C61 1.511(3) . ?
C57 C63 1.512(3) . ?
C57 C58 1.512(3) . ?
C57 C60 1.512(3) . ?
C57 C62 1.512(3) . ?
C64 C65 1.514(3) . ?
C65 C66 1.513(4) . ?
C65 C68 1.512(4) . ?
C65 C70 1.516(4) . ?
C65 C67 1.515(4) . ?
C65 C69 1.513(4) . ?
C65 C71 1.512(4) . ?
C72 C73 1.514(3) . ?
C73 C75 1.512(3) . ?
C73 C77 1.514(3) . ?
C73 C79 1.515(3) . ?
C73 C74 1.514(3) . ?
C73 C76 1.514(3) . ?
C73 C78 1.512(3) . ?
C80 C81 1.522(3) . ?
C81 C84 1.521(3) . ?
C81 C86 1.520(3) . ?
C81 C88 1.523(3) . ?
C81 C83 1.520(3) . ?
C81 C85 1.523(3) . ?
C81 C87 1.521(3) . ?
C89 C90 1.529(3) . ?
C90 C92 1.531(3) . ?
C90 C93 1.527(3) . ?
C90 C96 1.531(3) . ?
C90 C91 1.528(3) . ?
C90 C94 1.534(3) . ?
C90 C95 1.531(3) . ?
C97 C98 1.520(3) . ?
C98 C100 1.520(3) . ?
C98 C102 1.521(3) . ?
C98 C104 1.520(3) . ?
C98 C99 1.521(3) . ?
C98 C101 1.520(3) . ?
C98 C103 1.521(3) . ?
C105 C106 1.519(4) . ?
C106 C107 1.529(6) . ?
C106 C108 1.521(5) . ?
C106 C109 1.523(6) . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C109 H10G 0.9600 . ?
C109 H10H 0.9600 . ?
C109 H10I 0.9600 . ?
C110 C111 1.522(5) . ?
C111 C112 1.524(6) . ?
C111 C113 1.515(6) . ?
C111 C114 1.528(5) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C114 H11G 0.9600 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11J 0.9600 . ?
C11 H11K 0.9600 . ?
C11 H11L 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C100 H10J 0.9600 . ?
C100 H10K 0.9600 . ?
C100 H10L 0.9600 . ?
C102 H10M 0.9600 . ?
C102 H10N 0.9600 . ?
C102 H10O 0.9600 . ?
C104 H10P 0.9600 . ?
C104 H10Q 0.9600 . ?
C104 H10R 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C101 H10S 0.9600 . ?
C101 H10T 0.9600 . ?
C101 H10U 0.9600 . ?
C103 H10V 0.9600 . ?
C103 H10W 0.9600 . ?
C103 H10X 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 89.42(7) . . ?
F1 Cr1 O1 93.38(9) . . ?
F1 Cr1 O3 90.32(9) . . ?
F1 Cr1 O30 177.83(10) . . ?
F1 Cr1 O32 85.31(8) . . ?
F8 Cr1 O1 176.46(9) . . ?
F8 Cr1 O3 90.44(9) . . ?
F8 Cr1 O30 90.47(8) . . ?
F8 Cr1 O32 90.45(8) . . ?
O1 Cr1 O3 91.71(11) . . ?
O1 Cr1 O32 87.63(10) . . ?
O3 Cr1 O32 175.53(10) . . ?
O30 Cr1 O1 86.81(10) . . ?
O30 Cr1 O3 87.52(10) . . ?
O30 Cr1 O32 96.86(10) . . ?
F1 Cr2 F2 89.14(7) . . ?
F1 Cr2 O2 91.75(9) . . ?
F1 Cr2 O4 91.15(8) . . ?
F1 Cr2 O5 177.87(9) . . ?
F1 Cr2 O7 90.50(9) . . ?
F2 Cr2 O2 178.37(9) . . ?
F2 Cr2 O4 89.33(9) . . ?
F2 Cr2 O5 92.33(9) . . ?
F2 Cr2 O7 90.94(9) . . ?
O4 Cr2 O2 92.02(11) . . ?
O4 Cr2 O5 87.33(10) . . ?
O4 Cr2 O7 178.33(10) . . ?
O5 Cr2 O2 86.82(10) . . ?
O7 Cr2 O2 87.69(11) . . ?
O7 Cr2 O5 91.02(10) . . ?
F2 Cr3 O6 90.21(9) . . ?
F2 Cr3 O8 92.42(9) . . ?
F2 Cr3 O9 177.18(9) . . ?
F2 Cr3 O11 90.22(9) . . ?
F3 Cr3 F2 89.78(7) . . ?
F3 Cr3 O6 179.51(11) . . ?
F3 Cr3 O8 89.38(9) . . ?
F3 Cr3 O9 93.04(9) . . ?
F3 Cr3 O11 91.33(9) . . ?
O6 Cr3 O8 91.11(11) . . ?
O6 Cr3 O9 86.97(11) . . ?
O9 Cr3 O8 87.70(11) . . ?
O11 Cr3 O6 88.18(11) . . ?
O11 Cr3 O8 177.27(11) . . ?
O11 Cr3 O9 89.63(11) . . ?
F3 Cr4 F4 89.96(7) . . ?
F3 Cr4 O10 91.89(9) . . ?
F3 Cr4 O12 91.15(9) . . ?
F3 Cr4 O13 177.40(9) . . ?
F3 Cr4 O15 87.59(9) . . ?
F4 Cr4 O10 177.76(9) . . ?
F4 Cr4 O12 90.45(9) . . ?
F4 Cr4 O13 91.95(9) . . ?
F4 Cr4 O15 90.22(9) . . ?
O10 Cr4 O12 90.79(11) . . ?
O13 Cr4 O10 86.24(11) . . ?
O13 Cr4 O12 87.06(11) . . ?
O13 Cr4 O15 94.18(11) . . ?
O15 Cr4 O10 88.59(11) . . ?
O15 Cr4 O12 178.57(10) . . ?
F4 Cr5 F5 92.08(7) . . ?
F4 Cr5 O14 90.57(10) . . ?
F4 Cr5 O16 90.35(9) . . ?
F4 Cr5 O17 175.61(10) . . ?
F4 Cr5 O19 90.09(10) . . ?
F5 Cr5 O14 176.49(10) . . ?
F5 Cr5 O16 87.34(9) . . ?
F5 Cr5 O17 92.14(10) . . ?
F5 Cr5 O19 90.36(10) . . ?
O14 Cr5 O17 85.26(12) . . ?
O14 Cr5 O19 87.34(12) . . ?
O16 Cr5 O14 94.95(12) . . ?
O16 Cr5 O17 88.62(12) . . ?
O16 Cr5 O19 177.66(11) . . ?
O17 Cr5 O19 91.11(13) . . ?
F5 Cr6 O18 93.03(10) . . ?
F5 Cr6 O20 90.62(10) . . ?
F5 Cr6 O21 178.33(10) . . ?
F5 Cr6 O23 90.60(10) . . ?
F6 Cr6 F5 90.44(7) . . ?
F6 Cr6 O18 176.52(10) . . ?
F6 Cr6 O20 89.86(10) . . ?
F6 Cr6 O21 90.87(10) . . ?
F6 Cr6 O23 92.24(9) . . ?
O18 Cr6 O20 90.27(14) . . ?
O18 Cr6 O21 85.66(12) . . ?
O18 Cr6 O23 87.56(13) . . ?
O20 Cr6 O23 177.57(12) . . ?
O21 Cr6 O20 88.34(13) . . ?
O21 Cr6 O23 90.40(13) . . ?
F6 Cr7 O22 92.05(9) . . ?
F6 Cr7 O24 91.87(9) . . ?
F6 Cr7 O25 178.47(10) . . ?
F6 Cr7 O27 89.17(9) . . ?
F7 Cr7 F6 89.21(7) . . ?
F7 Cr7 O22 178.35(10) . . ?
F7 Cr7 O24 90.77(10) . . ?
F7 Cr7 O25 91.90(9) . . ?
F7 Cr7 O27 90.68(9) . . ?
O22 Cr7 O24 90.25(12) . . ?
O22 Cr7 O25 86.86(11) . . ?
O22 Cr7 O27 88.28(11) . . ?
O25 Cr7 O24 87.05(12) . . ?
O25 Cr7 O27 91.87(12) . . ?
O27 Cr7 O24 178.22(11) . . ?
F7 Cr8 F8 90.74(7) . . ?
F7 Cr8 O26 92.71(8) . . ?
F7 Cr8 O28 90.29(9) . . ?
F7 Cr8 O29 177.28(9) . . ?
F7 Cr8 O31 85.33(8) . . ?
F8 Cr8 O26 175.90(9) . . ?
F8 Cr8 O28 90.09(9) . . ?
F8 Cr8 O29 90.15(8) . . ?
F8 Cr8 O31 90.09(8) . . ?
O26 Cr8 O28 92.11(11) . . ?
O26 Cr8 O29 86.51(9) . . ?
O26 Cr8 O31 87.97(10) . . ?
O28 Cr8 O31 175.61(10) . . ?
O29 Cr8 O28 87.14(10) . . ?
O29 Cr8 O31 97.24(10) . . ?
Cr2 F1 Cr1 123.97(9) . . ?
Cr3 F2 Cr2 123.46(9) . . ?
Cr3 F3 Cr4 124.20(9) . . ?
Cr5 F4 Cr4 124.59(9) . . ?
Cr6 F5 Cr5 124.35(9) . . ?
Cr6 F6 Cr7 124.51(9) . . ?
Cr7 F7 Cr8 125.16(9) . . ?
Cr8 F8 Cr1 124.82(9) . . ?
C1 O1 Cr1 134.3(2) . . ?
C1 O2 Cr2 131.1(2) . . ?
C9 O3 Cr1 129.5(2) . . ?
C9 O4 Cr2 134.8(2) . . ?
C17 O5 Cr2 133.6(2) . . ?
C17 O6 Cr3 129.4(2) . . ?
C22 O7 Cr2 128.9(2) . . ?
C22 O8 Cr3 135.4(2) . . ?
C27 O9 Cr3 135.5(2) . . ?
C27 O10 Cr4 131.4(2) . . ?
C35 O11 Cr3 131.2(2) . . ?
C35 O12 Cr4 136.3(2) . . ?
C43 O13 Cr4 133.3(2) . . ?
C43 O14 Cr5 134.4(2) . . ?
C51 O15 Cr4 132.9(2) . . ?
C51 O16 Cr5 133.7(2) . . ?
C56 O17 Cr5 136.1(2) . . ?
C56 O18 Cr6 133.9(2) . . ?
C64 O19 Cr5 134.2(2) . . ?
C64 O20 Cr6 135.1(2) . . ?
C72 O21 Cr6 135.2(2) . . ?
C72 O22 Cr7 134.9(2) . . ?
C80 O23 Cr6 135.3(2) . . ?
C80 O24 Cr7 133.5(2) . . ?
C89 O25 Cr7 133.7(2) . . ?
C89 O26 Cr8 134.7(2) . . ?
C97 O27 Cr7 134.9(2) . . ?
C97 O28 Cr8 133.1(2) . . ?
C105 O29 Cr8 134.4(2) . . ?
C105 O30 Cr1 133.4(2) . . ?
C110 O31 Cr8 130.98(19) . . ?
C110 O32 Cr1 131.0(2) . . ?
O1 C1 O2 125.5(3) . . ?
O1 C1 C2 117.5(3) . . ?
O2 C1 C2 117.0(3) . . ?
C1 C2 C8 101.8(6) . . ?
C1 C2 C5 104.2(5) . . ?
C4 C2 C1 111.0(6) . . ?
C4 C2 C6 110.3(3) . . ?
C4 C2 C8 110.2(3) . . ?
C6 C2 C1 113.1(5) . . ?
C6 C2 C8 110.1(3) . . ?
C3 C2 C1 111.4(4) . . ?
C3 C2 C5 109.9(3) . . ?
C3 C2 C7 110.5(3) . . ?
C7 C2 C1 110.6(5) . . ?
C7 C2 C5 110.0(3) . . ?
O3 C9 C10 115.9(4) . . ?
O4 C9 O3 126.7(3) . . ?
O4 C9 C10 117.5(3) . . ?
C9 C10 C11 107.7(5) . . ?
C9 C10 C15 106.3(6) . . ?
C9 C10 C12 101.6(8) . . ?
C9 C10 C14 104.9(7) . . ?
C11 C10 C15 109.5(3) . . ?
C13 C10 C9 113.2(5) . . ?
C13 C10 C11 109.9(3) . . ?
C13 C10 C15 110.1(3) . . ?
C14 C10 C12 109.8(3) . . ?
C16 C10 C9 120.1(7) . . ?
C16 C10 C12 109.9(3) . . ?
C16 C10 C14 110.0(3) . . ?
O5 C17 C18 117.6(3) . . ?
O6 C17 O5 126.3(3) . . ?
O6 C17 C18 116.1(3) . . ?
C17 C18 C20 107.3(4) . . ?
C19 C18 C17 111.2(3) . . ?
C19 C18 C20 111.2(5) . . ?
C21 C18 C17 107.0(4) . . ?
C21 C18 C19 111.0(5) . . ?
C21 C18 C20 109.1(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C22 O8 125.0(3) . . ?
O7 C22 C23 117.5(3) . . ?
O8 C22 C23 117.5(3) . . ?
C22 C23 C24 105.0(4) . . ?
C25 C23 C22 112.5(4) . . ?
C25 C23 C24 110.4(4) . . ?
C25 C23 C26 111.7(5) . . ?
C26 C23 C22 109.4(4) . . ?
C26 C23 C24 107.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O9 C27 C28 116.4(3) . . ?
O10 C27 O9 125.5(3) . . ?
O10 C27 C28 118.1(3) . . ?
C27 C28 C31 108.2(4) . . ?
C29 C28 C27 107.3(4) . . ?
C29 C28 C31 109.5(3) . . ?
C33 C28 C27 112.0(4) . . ?
C33 C28 C29 110.1(2) . . ?
C33 C28 C31 109.7(2) . . ?
C30 C28 C27 113.2(8) . . ?
C30 C28 C34 109.8(3) . . ?
C32 C28 C27 108.6(8) . . ?
C32 C28 C30 109.9(3) . . ?
C32 C28 C34 109.8(3) . . ?
C34 C28 C27 105.5(7) . . ?
O11 C35 C36 118.7(3) . . ?
O12 C35 O11 125.2(3) . . ?
O12 C35 C36 116.0(3) . . ?
C35 C36 C39 108.6(4) . . ?
C35 C36 C41 106.8(4) . . ?
C35 C36 C38 102.4(7) . . ?
C37 C36 C35 113.1(4) . . ?
C37 C36 C39 109.6(2) . . ?
C37 C36 C41 109.8(3) . . ?
C41 C36 C39 108.8(2) . . ?
C40 C36 C35 119.7(8) . . ?
C40 C36 C38 109.4(3) . . ?
C40 C36 C42 109.6(3) . . ?
C42 C36 C35 106.0(7) . . ?
C42 C36 C38 109.1(3) . . ?
O13 C43 C44 117.4(3) . . ?
O14 C43 O13 125.5(3) . . ?
O14 C43 C44 117.1(3) . . ?
C43 C44 C47 109.1(4) . . ?
C43 C44 C48 109.1(5) . . ?
C43 C44 C50 102.8(5) . . ?
C45 C44 C43 105.6(4) . . ?
C45 C44 C47 109.9(2) . . ?
C49 C44 C43 111.2(4) . . ?
C49 C44 C45 110.8(2) . . ?
C49 C44 C47 110.1(2) . . ?
C46 C44 C43 114.2(5) . . ?
C46 C44 C48 110.4(3) . . ?
C46 C44 C50 110.4(3) . . ?
C48 C44 C50 109.6(3) . . ?
O15 C51 O16 125.4(3) . . ?
O15 C51 C52 117.4(3) . . ?
O16 C51 C52 117.1(3) . . ?
C53 C52 C51 110.9(4) . . ?
C54 C52 C51 110.4(4) . . ?
C54 C52 C53 109.6(5) . . ?
C55 C52 C51 104.2(4) . . ?
C55 C52 C53 110.7(5) . . ?
C55 C52 C54 111.0(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O17 C56 O18 125.7(3) . . ?
O17 C56 C57 117.6(3) . . ?
O18 C56 C57 116.7(3) . . ?
C59 C57 C56 109.4(4) . . ?
C61 C57 C56 110.8(4) . . ?
C61 C57 C59 110.2(2) . . ?
C61 C57 C63 110.4(2) . . ?
C63 C57 C56 105.6(4) . . ?
C63 C57 C59 110.3(3) . . ?
C58 C57 C56 113.3(8) . . ?
C58 C57 C60 110.3(3) . . ?
C58 C57 C62 110.2(3) . . ?
C60 C57 C56 106.0(9) . . ?
C60 C57 C62 110.2(3) . . ?
C62 C57 C56 106.7(8) . . ?
O19 C64 O20 125.5(3) . . ?
O19 C64 C65 118.3(4) . . ?
O20 C64 C65 116.2(4) . . ?
C64 C65 C70 107.4(5) . . ?
C64 C65 C67 100.2(6) . . ?
C66 C65 C64 109.1(4) . . ?
C66 C65 C70 108.4(3) . . ?
C68 C65 C64 113.7(5) . . ?
C68 C65 C66 109.5(3) . . ?
C68 C65 C70 108.5(3) . . ?
C69 C65 C64 111.5(6) . . ?
C69 C65 C67 108.6(3) . . ?
C71 C65 C64 117.8(6) . . ?
C71 C65 C67 108.9(3) . . ?
C71 C65 C69 109.2(3) . . ?
O21 C72 O22 124.9(3) . . ?
O21 C72 C73 118.0(3) . . ?
O22 C72 C73 117.1(3) . . ?
C72 C73 C77 112.2(4) . . ?
C72 C73 C79 104.6(4) . . ?
C72 C73 C76 101.5(6) . . ?
C75 C73 C72 111.7(4) . . ?
C75 C73 C77 109.8(3) . . ?
C75 C73 C79 109.5(3) . . ?
C77 C73 C79 108.9(3) . . ?
C74 C73 C72 111.1(6) . . ?
C74 C73 C76 109.3(3) . . ?
C78 C73 C72 115.4(6) . . ?
C78 C73 C74 109.7(3) . . ?
C78 C73 C76 109.5(3) . . ?
O23 C80 C81 117.0(3) . . ?
O24 C80 O23 125.1(3) . . ?
O24 C80 C81 117.9(3) . . ?
C80 C81 C88 109.1(5) . . ?
C80 C81 C85 110.2(5) . . ?
C84 C81 C80 109.3(5) . . ?
C84 C81 C88 109.5(3) . . ?
C86 C81 C80 109.1(5) . . ?
C86 C81 C84 110.1(3) . . ?
C86 C81 C88 109.8(3) . . ?
C83 C81 C80 108.5(5) . . ?
C83 C81 C85 109.8(3) . . ?
C83 C81 C87 110.0(3) . . ?
C87 C81 C80 108.7(5) . . ?
C87 C81 C85 109.5(3) . . ?
O25 C89 O26 125.9(3) . . ?
O25 C89 C90 117.9(3) . . ?
O26 C89 C90 116.1(3) . . ?
C89 C90 C92 106.6(6) . . ?
C89 C90 C96 101.6(6) . . ?
C89 C90 C94 103.0(4) . . ?
C89 C90 C95 112.1(4) . . ?
C93 C90 C89 118.8(7) . . ?
C93 C90 C92 109.9(3) . . ?
C93 C90 C96 110.0(3) . . ?
C96 C90 C92 109.4(3) . . ?
C91 C90 C89 112.9(4) . . ?
C91 C90 C94 109.8(2) . . ?
C91 C90 C95 110.1(2) . . ?
C95 C90 C94 108.6(2) . . ?
O27 C97 C98 117.4(3) . . ?
O28 C97 O27 125.7(3) . . ?
O28 C97 C98 116.9(3) . . ?
C97 C98 C100 109.2(4) . . ?
C97 C98 C102 106.8(4) . . ?
C97 C98 C99 104.1(10) . . ?
C97 C98 C103 108.2(11) . . ?
C100 C98 C102 106.9(4) . . ?
C104 C98 C97 112.4(4) . . ?
C104 C98 C100 107.3(4) . . ?
C104 C98 C102 114.0(6) . . ?
C101 C98 C97 116.0(10) . . ?
C101 C98 C99 106.9(4) . . ?
C101 C98 C103 113.9(15) . . ?
C103 C98 C99 106.8(4) . . ?
O29 C105 C106 118.0(3) . . ?
O30 C105 O29 125.0(3) . . ?
O30 C105 C106 116.9(3) . . ?
C105 C106 C107 111.2(3) . . ?
C105 C106 C108 110.7(3) . . ?
C105 C106 C109 105.1(3) . . ?
C108 C106 C107 109.7(4) . . ?
C108 C106 C109 109.5(4) . . ?
C109 C106 C107 110.6(4) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C106 C109 H10G 109.5 . . ?
C106 C109 H10H 109.5 . . ?
C106 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
O31 C110 C111 118.2(3) . . ?
O32 C110 O31 124.1(3) . . ?
O32 C110 C111 117.6(3) . . ?
C110 C111 C112 111.6(3) . . ?
C110 C111 C114 104.2(3) . . ?
C112 C111 C114 109.1(4) . . ?
C113 C111 C110 111.2(3) . . ?
C113 C111 C112 111.0(4) . . ?
C113 C111 C114 109.4(4) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C11 H11J 109.5 . . ?
C10 C11 H11K 109.5 . . ?
C10 C11 H11L 109.5 . . ?
H11J C11 H11K 109.5 . . ?
H11J C11 H11L 109.5 . . ?
H11K C11 H11L 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C79 H79A 109.5 . . ?
C73 C79 H79B 109.5 . . ?
C73 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C81 C88 H88A 109.5 . . ?
C81 C88 H88B 109.5 . . ?
C81 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C96 H96A 109.5 . . ?
C90 C96 H96B 109.5 . . ?
C90 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C100 H10J 109.5 . . ?
C98 C100 H10K 109.5 . . ?
C98 C100 H10L 109.5 . . ?
H10J C100 H10K 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
C98 C102 H10M 109.5 . . ?
C98 C102 H10N 109.5 . . ?
C98 C102 H10O 109.5 . . ?
H10M C102 H10N 109.5 . . ?
H10M C102 H10O 109.5 . . ?
H10N C102 H10O 109.5 . . ?
C98 C104 H10P 109.5 . . ?
C98 C104 H10Q 109.5 . . ?
C98 C104 H10R 109.5 . . ?
H10P C104 H10Q 109.5 . . ?
H10P C104 H10R 109.5 . . ?
H10Q C104 H10R 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
C65 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C85 H85A 109.5 . . ?
C81 C85 H85B 109.5 . . ?
C81 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
C90 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C101 H10S 109.5 . . ?
C98 C101 H10T 109.5 . . ?
C98 C101 H10U 109.5 . . ?
H10S C101 H10T 109.5 . . ?
H10S C101 H10U 109.5 . . ?
H10T C101 H10U 109.5 . . ?
C98 C103 H10V 109.5 . . ?
C98 C103 H10W 109.5 . . ?
C98 C103 H10X 109.5 . . ?
H10V C103 H10W 109.5 . . ?
H10V C103 H10X 109.5 . . ?
H10W C103 H10X 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.559
# start Validation Reply Form
_vrf_PLAT601_lrepw134_2_240_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        189 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT910_lrepw134_2_240_00   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          11 Note  
RESPONSE: Reduction of the beam stop mask did not yield siginificant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw222
_database_code_depnum_ccdc_archive 'CCDC 1920772'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_lrepw222            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        238 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
# end Validation Reply Form
_audit_creation_date             2018-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, O1.69 S0.84'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.69 S0.84'
_chemical_formula_weight         2239.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O34C80H144S
_chemical_oxdiff_usercomment     'DS18_409 Cr8+SO2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.7957(14)
_cell_length_b                   16.4957(3)
_cell_length_c                   44.1262(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.360(4)
_cell_angle_gamma                90
_cell_volume                     23587.8(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17794
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.4780
_cell_measurement_theta_min      1.5550
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            57205
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.197
_diffrn_reflns_theta_min         1.564
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 108.00   1.00    6.00    --   19.90  60.00 -30.00  175
  2  ω    -53.00 -25.00   1.00    6.00    --   19.90  30.00 -60.00   28
  3  ω    -60.00   9.00   1.00    6.00    --   19.90  30.00 120.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0213069000
_diffrn_orient_matrix_UB_12      0.0083538000
_diffrn_orient_matrix_UB_13      -0.0081734000
_diffrn_orient_matrix_UB_21      0.0022875000
_diffrn_orient_matrix_UB_22      0.0366806000
_diffrn_orient_matrix_UB_23      0.0088785000
_diffrn_orient_matrix_UB_31      0.0045464000
_diffrn_orient_matrix_UB_32      0.0207641000
_diffrn_orient_matrix_UB_33      -0.0123473000
_diffrn_oxdiff_ac4_digest_frames 
;
0132651e5b7a61ce5c86697d2ce0f9714100272af95
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19294
_reflns_number_total             26876
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1446
_refine_ls_number_reflns         26876
_refine_ls_number_restraints     971
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+45.0217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          
;
Pivalates ligands are described as disordered over two orientations, with carbon atoms modelled using SADI bond distance restrain command. The atomic displacement parameters (adp) of the pivalate ligands have been restrained using SIMU and RIGU.
SO2 molecule is described as disordered over 3 positions, with sulphur and oxygen atoms modelled using SADI and DFIX bond distance restrain commands. The three component disorder of the SO2 has been modelled using SUMP command. The atomic displacement parameters (adp) of the SO2 model have been restrained using RIGU and SIMU commands.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-O6
 2.4 with sigma of 0.02
 O1-O3 \\sim O1-O4 \\sim O2-O3 \\sim O2-O4
 with sigma of 0.04
 S1-O1 \\sim S1-O2 \\sim S1-O3 \\sim S1-O4
 with sigma of 0.02
 S1-O6 \\sim S1-O2 \\sim S1-O1 \\sim S1-O4 \\sim S1-O3 \\sim S1-O5
 with sigma of 0.002
 C10-C14 \\sim C10-C15
 with sigma of 0.02
 C10-C16 \\sim C10-C11
 with sigma of 0.02
 C10-C12 \\sim C10-C13
 with sigma of 0.02
 C14-C16 \\sim C14-C12 \\sim C16-C12 \\sim C11-C13 \\sim C11-C15 \\sim C13-C15
 with sigma of 0.004
 C10-C9 \\sim C10-C14 \\sim C10-C16 \\sim C10-C12 \\sim C10-C11 \\sim C10-C13
\\sim C10-C15
 with sigma of 0.002
 C2-C8 \\sim C2-C3
 with sigma of 0.02
 C2-C4 \\sim C2-C5
 with sigma of 0.02
 C2-C6 \\sim C2-C7
 with sigma of 0.02
 C8-C4 \\sim C8-C6 \\sim C4-C6 \\sim C5-C7 \\sim C5-C3 \\sim C7-C3
 with sigma of 0.004
 C2-C1 \\sim C2-C8 \\sim C2-C4 \\sim C2-C6 \\sim C2-C5 \\sim C2-C7 \\sim C2-C3
 with sigma of 0.002
 C67-C73 \\sim C67-C74
 with sigma of 0.02
 C67-C70 \\sim C67-C72
 with sigma of 0.02
 C67-C68 \\sim C67-C69
 with sigma of 0.02
 C73-C70 \\sim C73-C68 \\sim C70-C68 \\sim C69-C72 \\sim C69-C74 \\sim C72-C74
 with sigma of 0.004
 C67-C66 \\sim C67-C73 \\sim C67-C70 \\sim C67-C68 \\sim C67-C69 \\sim C67-C72
\\sim C67-C74
 with sigma of 0.002
 C76-C77 \\sim C76-C78
 with sigma of 0.02
 C76-C81 \\sim C76-C82
 with sigma of 0.02
 C76-C79 \\sim C76-C80
 with sigma of 0.02
 C77-C81 \\sim C77-C79 \\sim C81-C79 \\sim C82-C78 \\sim C82-C80 \\sim C78-C80
 with sigma of 0.004
 C76-C75 \\sim C76-C77 \\sim C76-C81 \\sim C76-C79 \\sim C76-C82 \\sim C76-C78
\\sim C76-C80
 with sigma of 0.002
 C51-C53 \\sim C51-C54
 with sigma of 0.02
 C51-C55 \\sim C51-C56
 with sigma of 0.02
 C51-C57 \\sim C51-C52
 with sigma of 0.02
 C53-C55 \\sim C53-C57 \\sim C55-C57 \\sim C54-C56 \\sim C54-C52 \\sim C56-C52
 with sigma of 0.004
 C51-C50 \\sim C51-C53 \\sim C51-C55 \\sim C51-C57 \\sim C51-C54 \\sim C51-C56
\\sim C51-C52
 with sigma of 0.002
 C84-C87 \\sim C84-C88
 with sigma of 0.02
 C84-C89 \\sim C84-C90
 with sigma of 0.02
 C84-C85 \\sim C84-C86
 with sigma of 0.02
 C87-C89 \\sim C87-C85 \\sim C89-C85 \\sim C86-C88 \\sim C86-C90 \\sim C88-C90
 with sigma of 0.004
 C84-C83 \\sim C84-C87 \\sim C84-C89 \\sim C84-C85 \\sim C84-C86 \\sim C84-C88
\\sim C84-C90
 with sigma of 0.002
 C38-C41 \\sim C38-C42
 with sigma of 0.02
 C38-C39 \\sim C38-C40
 with sigma of 0.02
 C38-C43 \\sim C38-C44
 with sigma of 0.02
 C41-C39 \\sim C41-C43 \\sim C39-C43 \\sim C44-C40 \\sim C44-C42 \\sim C40-C42
 with sigma of 0.004
 C38-C37 \\sim C38-C41 \\sim C38-C39 \\sim C38-C43 \\sim C38-C44 \\sim C38-C40
\\sim C38-C42
 with sigma of 0.002
 C59-C60 \\sim C59-C61
 with sigma of 0.02
 C59-C62 \\sim C59-C63
 with sigma of 0.02
 C59-C64 \\sim C59-C65
 with sigma of 0.02
 C60-C62 \\sim C60-C64 \\sim C62-C64 \\sim C63-C65 \\sim C63-C61 \\sim C65-C61
 with sigma of 0.004
 C59-C58 \\sim C59-C60 \\sim C59-C62 \\sim C59-C64 \\sim C59-C63 \\sim C59-C65
\\sim C59-C61
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
S1 \\sim O1 \\sim O2 \\sim O3 \\sim O4: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
O5 \\sim S1 \\sim O1 \\sim O3 \\sim O4 \\sim O6 \\sim O2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C15 \\sim C16 \\sim C11 \\sim C12 \\sim C10 \\sim C13 \\sim C14: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C3 \\sim C4 \\sim C5 \\sim C2 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C72 \\sim C67 \\sim C69 \\sim C70 \\sim C68 \\sim C74 \\sim C73: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C81 \\sim C82 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C76: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C53 \\sim C54 \\sim C55 \\sim C51 \\sim C56 \\sim C52 \\sim C57: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C86 \\sim C85 \\sim C84 \\sim C87 \\sim C88 \\sim C89 \\sim C90: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C39 \\sim C40 \\sim C38 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C62 \\sim C63 \\sim C64 \\sim C65 \\sim C59 \\sim C61 \\sim C60: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C15, C16, C10, C14, C13, C12, C11
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 1*[Sof(O1)+Sof(O2)]+1*[Sof(O3)+Sof(O4)]+1*[Sof(O6)+Sof(O5)]=0.84318 with esd
 of 0.001
 Sof(O1)=Sof(O2)=FVAR(1)
 Sof(O3)=Sof(O4)=FVAR(2)
 Sof(O6)=Sof(O5)=FVAR(3)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(4)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(4)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(5)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(5)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(6)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(6)
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=1-FVAR(7)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(7)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=1-FVAR(8)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(8)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=1-FVAR(9)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(9)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(10)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(10)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=1-FVAR(11)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(11)
6.a Me refined with riding coordinates:
 C105(H10A,H10B,H10C), C98(H98A,H98B,H98C), C103(H10D,H10E,H10F), C34(H34A,
 H34B,H34C), C104(H10G,H10H,H10I), C99(H99A,H99B,H99C), C41(H41A,H41B,H41C),
 C25(H25A,H25B,H25C), C100(H10J,H10K,H10L), C19(H19A,H19B,H19C), C47(H47A,H47B,
 H47C), C21(H21A,H21B,H21C), C49(H49A,H49B,H49C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C95(H95A,H95B,H95C),
 C26(H26A,H26B,H26C), C20(H20A,H20B,H20C), C39(H39A,H39B,H39C), C29(H29A,H29B,
 H29C), C94(H94A,H94B,H94C), C30(H30A,H30B,H30C), C93(H93A,H93B,H93C), C35(H35A,
 H35B,H35C), C53(H53A,H53B,H53C), C85(H85A,H85B,H85C), C60(H60A,H60B,H60C),
 C62(H62A,H62B,H62C), C43(H43A,H43B,H43C), C73(H73A,H73B,H73C), C31(H31A,H31B,
 H31C), C55(H55A,H55B,H55C), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C), C8(H8A,
 H8B,H8C), C14(H14A,H14B,H14C), C57(H57A,H57B,H57C), C4(H4A,H4B,H4C), C77(H77A,
 H77B,H77C), C68(H68A,H68B,H68C), C6(H6A,H6B,H6C), C81(H81A,H81B,H81C),
 C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C79(H79A,H79B,H79C), C11(H11A,H11B,
 H11C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C5(H5A,H5B,H5C), C7(H7A,H7B,
 H7C), C3(H3A,H3B,H3C), C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C82(H82A,H82B,H82C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C54(H54A,
 H54B,H54C), C56(H56A,H56B,H56C), C52(H52A,H52B,H52C), C86(H86A,H86B,H86C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C44(H44A,H44B,H44C), C42(H42A,H42B,
 H42C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C61(H61A,H61B,H61C)
6.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr8 Cr 0.42465(2) 0.48128(3) 0.33601(2) 0.02028(10) Uani 1 1 d . . . . .
Cr1 Cr 0.33983(2) 0.48701(3) 0.35683(2) 0.02158(10) Uani 1 1 d . . . . .
Cr2 Cr 0.30155(2) 0.61911(3) 0.39633(2) 0.02226(10) Uani 1 1 d . . . . .
Cr4 Cr 0.38740(2) 0.95109(3) 0.41566(2) 0.02223(10) Uani 1 1 d . . . . .
Cr3 Cr 0.31072(2) 0.81991(3) 0.40934(2) 0.02289(11) Uani 1 1 d . . . . .
Cr5 Cr 0.46798(2) 0.94832(3) 0.38975(2) 0.02574(11) Uani 1 1 d . . . . .
Cr7 Cr 0.50132(2) 0.61198(3) 0.34042(2) 0.02618(11) Uani 1 1 d . . . . .
Cr6 Cr 0.51879(2) 0.80809(3) 0.36293(2) 0.02794(12) Uani 1 1 d . . . . .
F6 F 0.48324(5) 0.71925(9) 0.34403(4) 0.0249(4) Uani 1 1 d . . . . .
F4 F 0.41424(5) 0.91426(9) 0.38693(4) 0.0251(4) Uani 1 1 d . . . . .
F1 F 0.34546(5) 0.57813(9) 0.38494(4) 0.0232(3) Uani 1 1 d . . . . .
F5 F 0.48432(5) 0.83875(9) 0.38617(4) 0.0239(4) Uani 1 1 d . . . . .
F3 F 0.36677(5) 0.84390(9) 0.41595(4) 0.0233(3) Uani 1 1 d . . . . .
F7 F 0.45951(5) 0.57190(9) 0.35471(4) 0.0239(3) Uani 1 1 d . . . . .
F8 F 0.37865(5) 0.53640(9) 0.34078(4) 0.0232(3) Uani 1 1 d . . . . .
F2 F 0.31464(5) 0.72537(9) 0.38577(4) 0.0244(4) Uani 1 1 d . . . . .
O13 O 0.33903(7) 0.63169(12) 0.44139(5) 0.0294(5) Uani 1 1 d . . . . .
O14 O 0.32992(7) 0.76198(12) 0.45112(5) 0.0284(5) Uani 1 1 d . . . . .
O10 O 0.26307(7) 0.60762(12) 0.35149(5) 0.0297(5) Uani 1 1 d . . . . .
O38 O 0.38500(7) 0.44009(11) 0.39337(5) 0.0262(4) Uani 1 1 d . . . . .
O37 O 0.44138(6) 0.44203(12) 0.38096(5) 0.0264(4) Uani 1 1 d . . . . .
O35 O 0.38923(7) 0.38999(12) 0.31512(5) 0.0279(5) Uani 1 1 d . . . . .
O32 O 0.46984(7) 0.41835(12) 0.33218(5) 0.0313(5) Uani 1 1 d . . . . .
O18 O 0.33832(7) 0.98054(12) 0.37796(5) 0.0309(5) Uani 1 1 d . . . . .
O34 O 0.41045(7) 0.52802(13) 0.29252(5) 0.0300(5) Uani 1 1 d . . . . .
O7 O 0.30207(7) 0.43017(12) 0.37295(6) 0.0344(5) Uani 1 1 d . . . . .
O33 O 0.46327(7) 0.60872(13) 0.29511(5) 0.0337(5) Uani 1 1 d . . . . .
O36 O 0.33235(7) 0.39656(12) 0.32698(5) 0.0313(5) Uani 1 1 d . . . . .
O15 O 0.30429(7) 0.91553(12) 0.43305(5) 0.0327(5) Uani 1 1 d . . . . .
O21 O 0.43556(7) 0.91948(12) 0.45321(5) 0.0293(5) Uani 1 1 d . . . . .
O17 O 0.29115(7) 0.88239(12) 0.36901(5) 0.0318(5) Uani 1 1 d . . . . .
O12 O 0.25348(7) 0.79402(12) 0.40218(6) 0.0320(5) Uani 1 1 d . . . . .
O8 O 0.28831(7) 0.51146(12) 0.40818(5) 0.0332(5) Uani 1 1 d . . . . .
O16 O 0.36149(7) 0.99024(12) 0.44557(5) 0.0326(5) Uani 1 1 d . . . . .
O9 O 0.29442(7) 0.54128(14) 0.32282(5) 0.0354(5) Uani 1 1 d . . . . .
O19 O 0.40608(7) 1.06214(12) 0.41518(5) 0.0316(5) Uani 1 1 d . . . . .
O22 O 0.48872(7) 0.93247(13) 0.43661(5) 0.0323(5) Uani 1 1 d . . . . .
O30 O 0.54082(8) 0.61352(13) 0.38528(6) 0.0423(6) Uani 1 1 d . . . . .
O11 O 0.25525(7) 0.65871(12) 0.40697(5) 0.0309(5) Uani 1 1 d . . . . .
O25 O 0.44815(8) 0.95955(14) 0.34236(6) 0.0411(6) Uani 1 1 d . . . . .
O26 O 0.48719(9) 0.87643(13) 0.32632(6) 0.0419(6) Uani 1 1 d . . . . .
O28 O 0.54356(8) 0.65158(14) 0.32485(7) 0.0432(6) Uani 1 1 d . . . . .
O20 O 0.45257(9) 1.06093(12) 0.39149(6) 0.0431(6) Uani 1 1 d . . . . .
O31 O 0.52155(8) 0.50323(13) 0.33730(7) 0.0449(6) Uani 1 1 d . . . . .
O29 O 0.55284(8) 0.74232(14) 0.39986(6) 0.0425(6) Uani 1 1 d . . . . .
O23 O 0.52155(8) 0.99162(13) 0.39382(7) 0.0436(6) Uani 1 1 d . . . . .
O24 O 0.55763(8) 0.89598(14) 0.38159(8) 0.0540(8) Uani 1 1 d . . . . .
O27 O 0.55420(9) 0.78000(14) 0.33895(7) 0.0510(7) Uani 1 1 d . . . . .
C22 C 0.34299(10) 0.69176(18) 0.46008(7) 0.0265(6) Uani 1 1 d . . . . .
C96 C 0.35267(9) 0.37090(16) 0.31052(7) 0.0227(6) Uani 1 1 d . . . . .
C101 C 0.42346(10) 0.44529(15) 0.40091(7) 0.0238(6) Uani 1 1 d . . . . .
C91 C 0.42864(10) 0.57715(17) 0.28044(7) 0.0275(7) Uani 1 1 d . . . . .
C45 C 0.47245(10) 0.90923(16) 0.45649(7) 0.0266(7) Uani 1 1 d . . . . .
C75 C 0.55989(10) 0.66815(19) 0.40447(7) 0.0306(7) Uani 1 1 d D . . . .
C32 C 0.30444(10) 0.94760(18) 0.36185(7) 0.0289(7) Uani 1 1 d . . . . .
C58 C 0.46021(11) 0.93022(19) 0.32128(7) 0.0317(7) Uani 1 1 d D . . . .
C27 C 0.32733(11) 0.97340(18) 0.44716(7) 0.0291(7) Uani 1 1 d . . . . .
C83 C 0.50607(10) 0.43405(17) 0.33483(8) 0.0289(7) Uani 1 1 d D . . . .
C66 C 0.56029(10) 0.71822(19) 0.32542(8) 0.0318(7) Uani 1 1 d D . . . .
C9 C 0.26640(10) 0.5850(2) 0.32536(8) 0.0377(8) Uani 1 1 d D . . . .
C1 C 0.28850(10) 0.44403(17) 0.39517(8) 0.0326(7) Uani 1 1 d D . . . .
C17 C 0.23772(10) 0.72678(19) 0.40411(7) 0.0294(7) Uani 1 1 d . . . . .
C97 C 0.33032(10) 0.31493(18) 0.28232(7) 0.0304(7) Uani 1 1 d . . . . .
C37 C 0.42724(11) 1.09585(15) 0.40099(8) 0.0314(7) Uani 1 1 d D . . . .
C102 C 0.44980(11) 0.46206(19) 0.43653(8) 0.0354(8) Uani 1 1 d . . . . .
C50 C 0.55316(10) 0.96497(18) 0.39063(8) 0.0319(7) Uani 1 1 d D . . . .
C23 C 0.36393(12) 0.6764(2) 0.49646(8) 0.0378(8) Uani 1 1 d . . . . .
C38 C 0.42032(9) 1.18606(14) 0.39393(6) 0.0467(8) Uani 1 1 d D U . . .
C46 C 0.49972(12) 0.8608(2) 0.48581(8) 0.0409(8) Uani 1 1 d . . . . .
C33 C 0.27656(12) 0.9930(2) 0.33150(8) 0.0414(9) Uani 1 1 d . . . . .
C18 C 0.19381(12) 0.7294(2) 0.40346(11) 0.0465(9) Uani 1 1 d . . . . .
C105 C 0.45457(14) 0.5546(2) 0.43796(9) 0.0509(10) Uani 1 1 d . . . . .
H10A H 0.427861 0.579444 0.431937 0.076 Uiso 1 1 calc R . . . .
H10B H 0.471328 0.570739 0.459673 0.076 Uiso 1 1 calc R . . . .
H10C H 0.467495 0.571662 0.423159 0.076 Uiso 1 1 calc R . . . .
C98 C 0.29932(12) 0.2613(2) 0.28990(9) 0.0426(9) Uani 1 1 d . . . . .
H98A H 0.285714 0.226715 0.271640 0.064 Uiso 1 1 calc R . . . .
H98B H 0.313454 0.228795 0.308702 0.064 Uiso 1 1 calc R . . . .
H98C H 0.279234 0.294756 0.294121 0.064 Uiso 1 1 calc R . . . .
C76 C 0.59475(10) 0.6435(2) 0.43554(8) 0.0632(10) Uani 1 1 d D U . . .
C67 C 0.58916(11) 0.7243(2) 0.30685(9) 0.0665(10) Uani 1 1 d D U . . .
C84 C 0.53409(9) 0.36130(16) 0.33672(7) 0.0512(8) Uani 1 1 d D U . . .
C28 C 0.31129(13) 1.0282(2) 0.46811(10) 0.0457(9) Uani 1 1 d . . . . .
C92 C 0.40621(13) 0.5981(2) 0.24456(8) 0.0435(9) Uani 1 1 d . . . . .
C103 C 0.42748(16) 0.4365(3) 0.45929(9) 0.0631(13) Uani 1 1 d . . . . .
H10D H 0.401138 0.462994 0.452753 0.095 Uiso 1 1 calc R . . . .
H10E H 0.423549 0.378819 0.458134 0.095 Uiso 1 1 calc R . . . .
H10F H 0.443793 0.451717 0.481226 0.095 Uiso 1 1 calc R . . . .
C59 C 0.44078(10) 0.9612(2) 0.28650(7) 0.0650(10) Uani 1 1 d D U . . .
C2 C 0.27143(13) 0.37242(18) 0.40805(10) 0.0725(12) Uani 1 1 d D U . . .
C48 C 0.48634(15) 0.8735(3) 0.51465(9) 0.0600(12) Uani 1 1 d . . . . .
H48A H 0.490125 0.929352 0.521191 0.090 Uiso 1 1 calc GR . . . .
H48B H 0.502695 0.839879 0.532430 0.090 Uiso 1 1 calc GR . . . .
H48C H 0.457756 0.859293 0.508552 0.090 Uiso 1 1 calc GR . . . .
C34 C 0.30191(15) 1.0166(3) 0.31122(9) 0.0621(13) Uani 1 1 d . . . . .
H34A H 0.324791 1.049608 0.324039 0.093 Uiso 1 1 calc R . . . .
H34B H 0.312006 0.968637 0.304311 0.093 Uiso 1 1 calc R . . . .
H34C H 0.284945 1.046661 0.292478 0.093 Uiso 1 1 calc R . . . .
C51 C 0.58911(10) 1.02400(18) 0.39691(8) 0.0619(10) Uani 1 1 d D U . . .
C104 C 0.49175(14) 0.4215(3) 0.44598(10) 0.0639(13) Uani 1 1 d . . . . .
H10G H 0.507682 0.432883 0.468400 0.096 Uiso 1 1 calc R . . . .
H10H H 0.488148 0.363984 0.442965 0.096 Uiso 1 1 calc R . . . .
H10I H 0.505918 0.442028 0.432555 0.096 Uiso 1 1 calc R . . . .
C99 C 0.36060(14) 0.2624(3) 0.27321(10) 0.0584(12) Uani 1 1 d . . . . .
H99A H 0.345590 0.227755 0.255339 0.088 Uiso 1 1 calc R . . . .
H99B H 0.378819 0.296594 0.266987 0.088 Uiso 1 1 calc R . . . .
H99C H 0.376422 0.229935 0.291559 0.088 Uiso 1 1 calc R . . . .
C41 C 0.41007(17) 1.2286(2) 0.42070(11) 0.0451(11) Uani 0.776(8) 1 d D U P A 1
H41A H 0.386258 1.203678 0.422848 0.068 Uiso 0.776(8) 1 calc R . P A 1
H41B H 0.433079 1.224150 0.440913 0.068 Uiso 0.776(8) 1 calc R . P A 1
H41C H 0.404410 1.284786 0.415212 0.068 Uiso 0.776(8) 1 calc R . P A 1
C25 C 0.37256(16) 0.7551(3) 0.51548(9) 0.0647(13) Uani 1 1 d . . . . .
H25A H 0.347158 0.783904 0.511232 0.097 Uiso 1 1 calc R . . . .
H25B H 0.384969 0.743529 0.538318 0.097 Uiso 1 1 calc R . . . .
H25C H 0.391026 0.787742 0.508925 0.097 Uiso 1 1 calc R . . . .
C100 C 0.30736(16) 0.3718(2) 0.25414(9) 0.0630(13) Uani 1 1 d . . . . .
H10J H 0.292333 0.340414 0.235216 0.094 Uiso 1 1 calc R . . . .
H10K H 0.288486 0.404866 0.260067 0.094 Uiso 1 1 calc R . . . .
H10L H 0.326868 0.405948 0.249469 0.094 Uiso 1 1 calc R . . . .
C19 C 0.16688(13) 0.7680(3) 0.37146(13) 0.0685(14) Uani 1 1 d . . . . .
H19A H 0.138861 0.770399 0.370424 0.103 Uiso 1 1 calc R . . . .
H19B H 0.176591 0.821818 0.370084 0.103 Uiso 1 1 calc R . . . .
H19C H 0.168175 0.736052 0.353666 0.103 Uiso 1 1 calc R . . . .
C47 C 0.54465(13) 0.8835(3) 0.49478(11) 0.0688(13) Uani 1 1 d . . . . .
H47A H 0.552643 0.875232 0.476354 0.103 Uiso 1 1 calc R . . . .
H47B H 0.548434 0.939526 0.501124 0.103 Uiso 1 1 calc R . . . .
H47C H 0.561381 0.850302 0.512540 0.103 Uiso 1 1 calc R . . . .
C21 C 0.17825(14) 0.6441(3) 0.40645(14) 0.0704(14) Uani 1 1 d . . . . .
H21A H 0.150489 0.647295 0.405987 0.106 Uiso 1 1 calc R . . . .
H21B H 0.178811 0.611384 0.388639 0.106 Uiso 1 1 calc R . . . .
H21C H 0.195682 0.620261 0.426615 0.106 Uiso 1 1 calc R . . . .
C49 C 0.49266(17) 0.7728(2) 0.47419(11) 0.0712(15) Uani 1 1 d . . . . .
H49A H 0.464081 0.759202 0.468583 0.107 Uiso 1 1 calc R . . . .
H49B H 0.500162 0.766382 0.455433 0.107 Uiso 1 1 calc R . . . .
H49C H 0.509318 0.737657 0.491253 0.107 Uiso 1 1 calc R . . . .
C87 C 0.5439(5) 0.3033(9) 0.3656(3) 0.0546(19) Uani 0.246(10) 1 d D U P B 1
H87A H 0.561714 0.260927 0.363499 0.082 Uiso 0.246(10) 1 calc R . P B 1
H87B H 0.557474 0.332524 0.385436 0.082 Uiso 0.246(10) 1 calc R . P B 1
H87C H 0.518786 0.280111 0.365897 0.082 Uiso 0.246(10) 1 calc R . P B 1
C89 C 0.5738(3) 0.3985(9) 0.3355(4) 0.0508(19) Uani 0.246(10) 1 d D U P B 1
H89A H 0.567114 0.434688 0.317231 0.076 Uiso 0.246(10) 1 calc R . P B 1
H89B H 0.587716 0.427907 0.355192 0.076 Uiso 0.246(10) 1 calc R . P B 1
H89C H 0.591457 0.356112 0.333153 0.076 Uiso 0.246(10) 1 calc R . P B 1
C36 C 0.24068(16) 0.9416(3) 0.31219(11) 0.0850(19) Uani 1 1 d . . . . .
H36A H 0.225077 0.927321 0.325418 0.127 Uiso 1 1 calc R . . . .
H36B H 0.223413 0.971248 0.293459 0.127 Uiso 1 1 calc R . . . .
H36C H 0.250474 0.893224 0.305292 0.127 Uiso 1 1 calc R . . . .
C24 C 0.33371(19) 0.6244(3) 0.50597(11) 0.0830(17) Uani 1 1 d . . . . .
H24A H 0.308536 0.653956 0.501796 0.125 Uiso 1 1 calc R . . . .
H24B H 0.327949 0.575359 0.493386 0.125 Uiso 1 1 calc R . . . .
H24C H 0.345673 0.611238 0.528690 0.125 Uiso 1 1 calc R . . . .
C95 C 0.43211(18) 0.6529(3) 0.23210(11) 0.0822(17) Uani 1 1 d . . . . .
H95A H 0.457543 0.626083 0.234460 0.123 Uiso 1 1 calc R . . . .
H95B H 0.417290 0.664851 0.209547 0.123 Uiso 1 1 calc R . . . .
H95C H 0.437936 0.702346 0.244387 0.123 Uiso 1 1 calc R . . . .
C26 C 0.40359(18) 0.6305(4) 0.50292(11) 0.094(2) Uani 1 1 d . . . . .
H26A H 0.397854 0.580749 0.490793 0.142 Uiso 1 1 calc R . . . .
H26B H 0.422125 0.662870 0.496337 0.142 Uiso 1 1 calc R . . . .
H26C H 0.416068 0.618657 0.525730 0.142 Uiso 1 1 calc R . . . .
C20 C 0.19349(18) 0.7822(3) 0.43164(15) 0.0870(18) Uani 1 1 d . . . . .
H20A H 0.165966 0.784842 0.431727 0.131 Uiso 1 1 calc R . . . .
H20B H 0.211600 0.759337 0.451773 0.131 Uiso 1 1 calc R . . . .
H20C H 0.202687 0.835858 0.429188 0.131 Uiso 1 1 calc R . . . .
C39 C 0.45799(15) 1.2252(3) 0.39040(14) 0.0529(12) Uani 0.776(8) 1 d D U P A 1
H39A H 0.480921 1.221654 0.410694 0.079 Uiso 0.776(8) 1 calc R . P A 1
H39B H 0.464643 1.197565 0.373798 0.079 Uiso 0.776(8) 1 calc R . P A 1
H39C H 0.452206 1.281129 0.384470 0.079 Uiso 0.776(8) 1 calc R . P A 1
C10 C 0.23217(13) 0.6086(3) 0.29342(9) 0.0975(16) Uani 1 1 d D U . . .
C29 C 0.34150(18) 1.0933(3) 0.48437(15) 0.094(2) Uani 1 1 d . . . . .
H29A H 0.367115 1.069176 0.497909 0.142 Uiso 1 1 calc R . . . .
H29B H 0.346048 1.126677 0.468179 0.142 Uiso 1 1 calc R . . . .
H29C H 0.330782 1.125897 0.497505 0.142 Uiso 1 1 calc R . . . .
C94 C 0.3968(2) 0.5199(3) 0.22484(11) 0.092(2) Uani 1 1 d . . . . .
H94A H 0.380373 0.485054 0.232689 0.138 Uiso 1 1 calc R . . . .
H94B H 0.381930 0.532312 0.202334 0.138 Uiso 1 1 calc R . . . .
H94C H 0.422177 0.493100 0.227071 0.138 Uiso 1 1 calc R . . . .
C30 C 0.30401(19) 0.9742(3) 0.49363(12) 0.0814(16) Uani 1 1 d . . . . .
H30A H 0.284542 0.932457 0.482951 0.122 Uiso 1 1 calc R . . . .
H30B H 0.329617 0.949791 0.507051 0.122 Uiso 1 1 calc R . . . .
H30C H 0.293311 1.006248 0.506912 0.122 Uiso 1 1 calc R . . . .
C93 C 0.36548(17) 0.6381(4) 0.24130(12) 0.0930(19) Uani 1 1 d . . . . .
H93A H 0.349754 0.602061 0.249371 0.140 Uiso 1 1 calc R . . . .
H93B H 0.370818 0.687484 0.253655 0.140 Uiso 1 1 calc R . . . .
H93C H 0.350171 0.649990 0.218815 0.140 Uiso 1 1 calc R . . . .
C35 C 0.26292(19) 1.0704(3) 0.34409(12) 0.092(2) Uani 1 1 d . . . . .
H35A H 0.286784 1.101676 0.356340 0.137 Uiso 1 1 calc R . . . .
H35B H 0.245461 1.101771 0.326000 0.137 Uiso 1 1 calc R . . . .
H35C H 0.247987 1.056017 0.357809 0.137 Uiso 1 1 calc R . . . .
C53 C 0.6284(2) 0.9758(4) 0.4148(2) 0.0662(17) Uani 0.587(13) 1 d D U P C 1
H53A H 0.629712 0.929676 0.401916 0.099 Uiso 0.587(13) 1 calc R . P C 1
H53B H 0.652068 1.009691 0.418231 0.099 Uiso 0.587(13) 1 calc R . P C 1
H53C H 0.628138 0.957802 0.435380 0.099 Uiso 0.587(13) 1 calc R . P C 1
C85 C 0.5106(4) 0.3173(10) 0.3048(2) 0.061(2) Uani 0.246(10) 1 d D U P B 1
H85A H 0.504656 0.354612 0.286965 0.091 Uiso 0.246(10) 1 calc R . P B 1
H85B H 0.527085 0.273531 0.301901 0.091 Uiso 0.246(10) 1 calc R . P B 1
H85C H 0.485176 0.296176 0.305460 0.091 Uiso 0.246(10) 1 calc R . P B 1
C60 C 0.47504(15) 0.9940(3) 0.27627(12) 0.0724(14) Uani 0.806(6) 1 d D U P D 1
H60A H 0.494833 0.951958 0.278127 0.109 Uiso 0.806(6) 1 calc R . P D 1
H60B H 0.463542 1.012276 0.254118 0.109 Uiso 0.806(6) 1 calc R . P D 1
H60C H 0.488370 1.038556 0.290114 0.109 Uiso 0.806(6) 1 calc R . P D 1
C62 C 0.40896(17) 1.0267(3) 0.28379(13) 0.0760(14) Uani 0.806(6) 1 d D U P D 1
H62A H 0.387575 1.005019 0.290328 0.114 Uiso 0.806(6) 1 calc R . P D 1
H62B H 0.422028 1.071379 0.297661 0.114 Uiso 0.806(6) 1 calc R . P D 1
H62C H 0.397200 1.045099 0.261665 0.114 Uiso 0.806(6) 1 calc R . P D 1
C43 C 0.38341(17) 1.1907(3) 0.36215(11) 0.0651(14) Uani 0.776(8) 1 d D U P A 1
H43A H 0.359972 1.165680 0.364892 0.098 Uiso 0.776(8) 1 calc R . P A 1
H43B H 0.377247 1.246443 0.356081 0.098 Uiso 0.776(8) 1 calc R . P A 1
H43C H 0.389683 1.162880 0.345408 0.098 Uiso 0.776(8) 1 calc R . P A 1
C73 C 0.61989(17) 0.7925(3) 0.31947(15) 0.0744(13) Uani 0.763(4) 1 d D U P E 1
H73A H 0.637654 0.794622 0.307177 0.112 Uiso 0.763(4) 1 calc R . P E 1
H73B H 0.605393 0.843006 0.317243 0.112 Uiso 0.763(4) 1 calc R . P E 1
H73C H 0.636127 0.783237 0.341992 0.112 Uiso 0.763(4) 1 calc R . P E 1
C31 C 0.26994(19) 1.0608(4) 0.44624(15) 0.102(2) Uani 1 1 d . . . . .
H31A H 0.251800 1.016481 0.436456 0.153 Uiso 1 1 calc R . . . .
H31B H 0.258233 1.092988 0.458843 0.153 Uiso 1 1 calc R . . . .
H31C H 0.273499 1.093768 0.429517 0.153 Uiso 1 1 calc R . . . .
C55 C 0.5861(3) 1.0980(4) 0.4167(2) 0.0700(17) Uani 0.587(13) 1 d D U P C 1
H55A H 0.609294 1.132909 0.419961 0.105 Uiso 0.587(13) 1 calc R . P C 1
H55B H 0.561027 1.126941 0.405238 0.105 Uiso 0.587(13) 1 calc R . P C 1
H55C H 0.585923 1.080707 0.437472 0.105 Uiso 0.587(13) 1 calc R . P C 1
C64 C 0.41980(18) 0.8903(3) 0.26457(12) 0.0788(15) Uani 0.806(6) 1 d D U P D 1
H64A H 0.398142 0.869437 0.270980 0.118 Uiso 0.806(6) 1 calc R . P D 1
H64B H 0.408355 0.908403 0.242390 0.118 Uiso 0.806(6) 1 calc R . P D 1
H64C H 0.439690 0.848349 0.266510 0.118 Uiso 0.806(6) 1 calc R . P D 1
C70 C 0.61178(18) 0.6452(3) 0.30802(15) 0.0742(13) Uani 0.763(4) 1 d D U P E 1
H70A H 0.592120 0.602168 0.299981 0.111 Uiso 0.763(4) 1 calc R . P E 1
H70B H 0.628261 0.649569 0.294750 0.111 Uiso 0.763(4) 1 calc R . P E 1
H70C H 0.629286 0.633835 0.330073 0.111 Uiso 0.763(4) 1 calc R . P E 1
C8 C 0.2596(2) 0.3031(3) 0.38361(16) 0.0839(16) Uani 0.670(6) 1 d D U P F 1
H8A H 0.283058 0.287595 0.378460 0.126 Uiso 0.670(6) 1 calc R . P F 1
H8B H 0.250425 0.257670 0.392809 0.126 Uiso 0.670(6) 1 calc R . P F 1
H8C H 0.237684 0.320375 0.364147 0.126 Uiso 0.670(6) 1 calc R . P F 1
C14 C 0.2519(2) 0.6409(5) 0.26999(16) 0.1052(19) Uani 0.715(6) 1 d D U P G 1
H14A H 0.270517 0.601042 0.267355 0.158 Uiso 0.715(6) 1 calc R . P G 1
H14B H 0.230698 0.651999 0.249270 0.158 Uiso 0.715(6) 1 calc R . P G 1
H14C H 0.266741 0.689823 0.278639 0.158 Uiso 0.715(6) 1 calc R . P G 1
C57 C 0.5876(3) 1.0494(6) 0.36315(13) 0.0718(18) Uani 0.587(13) 1 d D U P C 1
H57A H 0.589542 1.002113 0.351096 0.108 Uiso 0.587(13) 1 calc R . P C 1
H57B H 0.562031 1.076803 0.351819 0.108 Uiso 0.587(13) 1 calc R . P C 1
H57C H 0.610221 1.085098 0.365351 0.108 Uiso 0.587(13) 1 calc R . P C 1
C4 C 0.2344(2) 0.3976(4) 0.4164(2) 0.0809(16) Uani 0.670(6) 1 d D U P F 1
H4A H 0.242167 0.441301 0.431826 0.121 Uiso 0.670(6) 1 calc R . P F 1
H4B H 0.212511 0.415037 0.397013 0.121 Uiso 0.670(6) 1 calc R . P F 1
H4C H 0.225252 0.352332 0.425675 0.121 Uiso 0.670(6) 1 calc R . P F 1
C77 C 0.5819(3) 0.6548(7) 0.46462(18) 0.0779(18) Uani 0.370(5) 1 d D U P H 1
H77A H 0.558435 0.621281 0.462149 0.117 Uiso 0.370(5) 1 calc R . P H 1
H77B H 0.604352 0.639787 0.484125 0.117 Uiso 0.370(5) 1 calc R . P H 1
H77C H 0.574895 0.710617 0.466018 0.117 Uiso 0.370(5) 1 calc R . P H 1
C68 C 0.56152(18) 0.7415(4) 0.27196(12) 0.0812(14) Uani 0.763(4) 1 d D U P E 1
H68A H 0.542051 0.698120 0.264016 0.122 Uiso 0.763(4) 1 calc R . P E 1
H68B H 0.546966 0.791463 0.271044 0.122 Uiso 0.763(4) 1 calc R . P E 1
H68C H 0.578034 0.745920 0.258712 0.122 Uiso 0.763(4) 1 calc R . P E 1
C6 C 0.3064(2) 0.3454(4) 0.43884(16) 0.0875(17) Uani 0.670(6) 1 d D U P F 1
H6A H 0.329725 0.329572 0.433509 0.131 Uiso 0.670(6) 1 calc R . P F 1
H6B H 0.314100 0.389446 0.454112 0.131 Uiso 0.670(6) 1 calc R . P F 1
H6C H 0.297405 0.300292 0.448289 0.131 Uiso 0.670(6) 1 calc R . P F 1
C81 C 0.6053(3) 0.5551(4) 0.4328(3) 0.0800(18) Uani 0.370(5) 1 d D U P H 1
H81A H 0.613397 0.548309 0.414364 0.120 Uiso 0.370(5) 1 calc R . P H 1
H81B H 0.627619 0.539117 0.452232 0.120 Uiso 0.370(5) 1 calc R . P H 1
H81C H 0.581594 0.522024 0.430133 0.120 Uiso 0.370(5) 1 calc R . P H 1
C16 C 0.2023(2) 0.6709(4) 0.29804(16) 0.106(2) Uani 0.715(6) 1 d D U P G 1
H16A H 0.181532 0.683580 0.277326 0.159 Uiso 0.715(6) 1 calc R . P G 1
H16B H 0.189530 0.648998 0.312189 0.159 Uiso 0.715(6) 1 calc R . P G 1
H16C H 0.217195 0.719282 0.307522 0.159 Uiso 0.715(6) 1 calc R . P G 1
C12 C 0.2091(2) 0.5299(4) 0.27977(17) 0.107(2) Uani 0.715(6) 1 d D U P G 1
H12A H 0.227948 0.490948 0.276908 0.161 Uiso 0.715(6) 1 calc R . P G 1
H12B H 0.197199 0.508831 0.294676 0.161 Uiso 0.715(6) 1 calc R . P G 1
H12C H 0.187554 0.540608 0.259181 0.161 Uiso 0.715(6) 1 calc R . P G 1
C79 C 0.6319(2) 0.6961(6) 0.4391(3) 0.0784(18) Uani 0.370(5) 1 d D U P H 1
H79A H 0.639746 0.688484 0.420550 0.118 Uiso 0.370(5) 1 calc R . P H 1
H79B H 0.624983 0.752024 0.440402 0.118 Uiso 0.370(5) 1 calc R . P H 1
H79C H 0.654440 0.681193 0.458509 0.118 Uiso 0.370(5) 1 calc R . P H 1
S1 S 0.37305(8) 0.75751(14) 0.33743(5) 0.1011(9) Uani 0.842(6) 1 d D U . . .
O1 O 0.3391(3) 0.8069(6) 0.3255(2) 0.1031(18) Uani 0.421(6) 1 d D U P I 1
O2 O 0.3897(3) 0.7285(8) 0.3158(2) 0.1054(17) Uani 0.421(6) 1 d D U P I 1
O3 O 0.3329(2) 0.7363(10) 0.3199(3) 0.1056(19) Uani 0.299(6) 1 d D U P I 2
O4 O 0.3944(4) 0.7853(11) 0.3189(3) 0.1035(18) Uani 0.299(6) 1 d D U P I 2
O6 O 0.4033(7) 0.7298(18) 0.3652(5) 0.102(3) Uani 0.124(5) 1 d D U P I 3
O5 O 0.3696(12) 0.8243(12) 0.3181(6) 0.1040(17) Uani 0.124(5) 1 d D U P I 3
C11 C 0.1912(3) 0.5720(10) 0.2919(4) 0.107(2) Uani 0.285(6) 1 d D U P G 2
H11A H 0.186654 0.584465 0.311567 0.160 Uiso 0.285(6) 1 calc R . P G 2
H11B H 0.169145 0.594375 0.273628 0.160 Uiso 0.285(6) 1 calc R . P G 2
H11C H 0.191948 0.514307 0.289441 0.160 Uiso 0.285(6) 1 calc R . P G 2
C13 C 0.2398(5) 0.5893(10) 0.2622(2) 0.103(2) Uani 0.285(6) 1 d D U P G 2
H13A H 0.265559 0.612533 0.263380 0.155 Uiso 0.285(6) 1 calc R . P G 2
H13B H 0.240630 0.531624 0.259711 0.155 Uiso 0.285(6) 1 calc R . P G 2
H13C H 0.217827 0.611692 0.243898 0.155 Uiso 0.285(6) 1 calc R . P G 2
C15 C 0.2314(5) 0.7005(4) 0.2978(4) 0.103(2) Uani 0.285(6) 1 d D U P G 2
H15A H 0.226631 0.712391 0.317462 0.154 Uiso 0.285(6) 1 calc R . P G 2
H15B H 0.257395 0.723155 0.299176 0.154 Uiso 0.285(6) 1 calc R . P G 2
H15C H 0.209687 0.723723 0.279590 0.154 Uiso 0.285(6) 1 calc R . P G 2
C5 C 0.2827(4) 0.3774(7) 0.44469(14) 0.0850(18) Uani 0.330(6) 1 d D U P F 2
H5A H 0.274354 0.429103 0.450216 0.127 Uiso 0.330(6) 1 calc R . P F 2
H5B H 0.268766 0.335039 0.451583 0.127 Uiso 0.330(6) 1 calc R . P F 2
H5C H 0.311949 0.371207 0.455403 0.127 Uiso 0.330(6) 1 calc R . P F 2
C7 C 0.2844(4) 0.2907(4) 0.3990(3) 0.0814(19) Uani 0.330(6) 1 d D U P F 2
H7A H 0.277240 0.288078 0.375823 0.122 Uiso 0.330(6) 1 calc R . P F 2
H7B H 0.313725 0.284363 0.409590 0.122 Uiso 0.330(6) 1 calc R . P F 2
H7C H 0.270543 0.248195 0.405770 0.122 Uiso 0.330(6) 1 calc R . P F 2
C3 C 0.22510(17) 0.3836(7) 0.3909(3) 0.0837(18) Uani 0.330(6) 1 d D U P F 2
H3A H 0.217075 0.435276 0.396721 0.126 Uiso 0.330(6) 1 calc R . P F 2
H3B H 0.218195 0.381440 0.367778 0.126 Uiso 0.330(6) 1 calc R . P F 2
H3C H 0.210798 0.341276 0.397390 0.126 Uiso 0.330(6) 1 calc R . P F 2
C69 C 0.5808(5) 0.6676(7) 0.2782(2) 0.0745(18) Uani 0.237(4) 1 d D U P E 2
H69A H 0.600873 0.676633 0.268329 0.112 Uiso 0.237(4) 1 calc R . P E 2
H69B H 0.582648 0.612465 0.285625 0.112 Uiso 0.237(4) 1 calc R . P E 2
H69C H 0.553680 0.677587 0.262576 0.112 Uiso 0.237(4) 1 calc R . P E 2
C72 C 0.6298(3) 0.7023(9) 0.3333(3) 0.0760(18) Uani 0.237(4) 1 d D U P E 2
H72A H 0.635055 0.738395 0.351415 0.114 Uiso 0.237(4) 1 calc R . P E 2
H72B H 0.628577 0.647562 0.340252 0.114 Uiso 0.237(4) 1 calc R . P E 2
H72C H 0.651666 0.706995 0.324952 0.114 Uiso 0.237(4) 1 calc R . P E 2
C74 C 0.5912(5) 0.8108(4) 0.2960(4) 0.0735(17) Uani 0.237(4) 1 d D U P E 2
H74A H 0.596442 0.846647 0.314206 0.110 Uiso 0.237(4) 1 calc R . P E 2
H74B H 0.612931 0.815603 0.287623 0.110 Uiso 0.237(4) 1 calc R . P E 2
H74C H 0.565340 0.824879 0.279307 0.110 Uiso 0.237(4) 1 calc R . P E 2
C82 C 0.5777(2) 0.5849(4) 0.45402(16) 0.0797(16) Uani 0.630(5) 1 d D U P H 2
H82A H 0.557000 0.611756 0.459994 0.120 Uiso 0.630(5) 1 calc R . P H 2
H82B H 0.565651 0.539120 0.440468 0.120 Uiso 0.630(5) 1 calc R . P H 2
H82C H 0.599615 0.566865 0.473297 0.120 Uiso 0.630(5) 1 calc R . P H 2
C78 C 0.6132(2) 0.7166(4) 0.45681(15) 0.0823(16) Uani 0.630(5) 1 d D U P H 2
H78A H 0.592290 0.742581 0.462804 0.123 Uiso 0.630(5) 1 calc R . P H 2
H78B H 0.635336 0.699283 0.476085 0.123 Uiso 0.630(5) 1 calc R . P H 2
H78C H 0.623531 0.754086 0.444995 0.123 Uiso 0.630(5) 1 calc R . P H 2
C80 C 0.62748(19) 0.6019(4) 0.42594(17) 0.0794(16) Uani 0.630(5) 1 d D U P H 2
H80A H 0.638072 0.639421 0.414270 0.119 Uiso 0.630(5) 1 calc R . P H 2
H80B H 0.649524 0.583920 0.445145 0.119 Uiso 0.630(5) 1 calc R . P H 2
H80C H 0.615559 0.556174 0.412315 0.119 Uiso 0.630(5) 1 calc R . P H 2
C54 C 0.5914(4) 1.0712(8) 0.4274(2) 0.071(2) Uani 0.413(13) 1 d D U P C 2
H54A H 0.565161 1.095957 0.423868 0.106 Uiso 0.413(13) 1 calc R . P C 2
H54B H 0.598241 1.034734 0.445542 0.106 Uiso 0.413(13) 1 calc R . P C 2
H54C H 0.612204 1.112364 0.431808 0.106 Uiso 0.413(13) 1 calc R . P C 2
C56 C 0.5758(4) 1.0795(7) 0.3671(2) 0.071(2) Uani 0.413(13) 1 d D U P C 2
H56A H 0.549796 1.104158 0.364521 0.106 Uiso 0.413(13) 1 calc R . P C 2
H56B H 0.596210 1.120978 0.370052 0.106 Uiso 0.413(13) 1 calc R . P C 2
H56C H 0.573051 1.048292 0.348084 0.106 Uiso 0.413(13) 1 calc R . P C 2
C52 C 0.6305(2) 0.9838(7) 0.4018(3) 0.0662(19) Uani 0.413(13) 1 d D U P C 2
H52A H 0.651356 1.024640 0.405547 0.099 Uiso 0.413(13) 1 calc R . P C 2
H52B H 0.637846 0.947905 0.420129 0.099 Uiso 0.413(13) 1 calc R . P C 2
H52C H 0.628258 0.953423 0.382614 0.099 Uiso 0.413(13) 1 calc R . P C 2
C86 C 0.50936(16) 0.2891(3) 0.31751(16) 0.0669(15) Uani 0.754(10) 1 d D U P B 2
H86A H 0.487666 0.276078 0.325273 0.100 Uiso 0.754(10) 1 calc R . P B 2
H86B H 0.497622 0.302866 0.294839 0.100 Uiso 0.754(10) 1 calc R . P B 2
H86C H 0.527286 0.243197 0.320389 0.100 Uiso 0.754(10) 1 calc R . P B 2
C88 C 0.55173(17) 0.3399(4) 0.37303(10) 0.0536(13) Uani 0.754(10) 1 d D U P B 2
H88A H 0.529572 0.325995 0.380151 0.080 Uiso 0.754(10) 1 calc R . P B 2
H88B H 0.570145 0.294549 0.376437 0.080 Uiso 0.754(10) 1 calc R . P B 2
H88C H 0.566499 0.385583 0.385233 0.080 Uiso 0.754(10) 1 calc R . P B 2
C90 C 0.56893(15) 0.3836(4) 0.32490(15) 0.0536(13) Uani 0.754(10) 1 d D U P B 2
H90A H 0.586002 0.336920 0.326347 0.080 Uiso 0.754(10) 1 calc R . P B 2
H90B H 0.557392 0.401502 0.302708 0.080 Uiso 0.754(10) 1 calc R . P B 2
H90C H 0.585262 0.426259 0.338237 0.080 Uiso 0.754(10) 1 calc R . P B 2
C44 C 0.4043(6) 1.1867(9) 0.35690(9) 0.059(2) Uani 0.224(8) 1 d D U P A 2
H44A H 0.423655 1.159611 0.349505 0.088 Uiso 0.224(8) 1 calc R . P A 2
H44B H 0.378195 1.159093 0.348595 0.088 Uiso 0.224(8) 1 calc R . P A 2
H44C H 0.400803 1.241652 0.349259 0.088 Uiso 0.224(8) 1 calc R . P A 2
C40 C 0.4620(2) 1.2284(8) 0.4072(4) 0.051(2) Uani 0.224(8) 1 d D U P A 2
H40A H 0.469966 1.236053 0.430226 0.077 Uiso 0.224(8) 1 calc GR . P A 2
H40B H 0.460110 1.280116 0.396761 0.077 Uiso 0.224(8) 1 calc GR . P A 2
H40C H 0.482323 1.195693 0.402918 0.077 Uiso 0.224(8) 1 calc GR . P A 2
C42 C 0.3899(4) 1.2287(8) 0.4060(4) 0.0556(17) Uani 0.224(8) 1 d D U P A 2
H42A H 0.388231 1.284998 0.400106 0.083 Uiso 0.224(8) 1 calc R . P A 2
H42B H 0.363173 1.204213 0.396299 0.083 Uiso 0.224(8) 1 calc R . P A 2
H42C H 0.399069 1.223942 0.429254 0.083 Uiso 0.224(8) 1 calc R . P A 2
C63 C 0.3951(2) 0.9808(12) 0.2766(4) 0.0743(19) Uani 0.194(6) 1 d D U P D 2
H63A H 0.390935 1.013419 0.293195 0.111 Uiso 0.194(6) 1 calc R . P D 2
H63B H 0.385879 1.009953 0.256435 0.111 Uiso 0.194(6) 1 calc R . P D 2
H63C H 0.379710 0.931316 0.274091 0.111 Uiso 0.194(6) 1 calc R . P D 2
C65 C 0.4477(6) 0.9095(10) 0.2604(3) 0.0754(18) Uani 0.194(6) 1 d D U P D 2
H65A H 0.476501 0.897275 0.266728 0.113 Uiso 0.194(6) 1 calc R . P D 2
H65B H 0.432320 0.859910 0.257820 0.113 Uiso 0.194(6) 1 calc R . P D 2
H65C H 0.438489 0.938547 0.240163 0.113 Uiso 0.194(6) 1 calc R . P D 2
C61 C 0.4653(5) 1.0396(7) 0.2908(4) 0.0718(18) Uani 0.194(6) 1 d D U P D 2
H61A H 0.460871 1.072149 0.307313 0.108 Uiso 0.194(6) 1 calc R . P D 2
H61B H 0.494104 1.027242 0.297243 0.108 Uiso 0.194(6) 1 calc R . P D 2
H61C H 0.456277 1.068938 0.270647 0.108 Uiso 0.194(6) 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr8 F7 1.9124(16) . ?
Cr8 F8 1.9181(17) . ?
Cr8 O37 1.962(2) . ?
Cr8 O35 1.952(2) . ?
Cr8 O32 1.942(2) . ?
Cr8 O34 1.957(2) . ?
Cr1 F1 1.9129(15) . ?
Cr1 F8 1.9201(17) . ?
Cr1 O38 1.955(2) . ?
Cr1 O7 1.947(2) . ?
Cr1 O36 1.944(2) . ?
Cr1 O9 1.955(2) . ?
Cr2 F1 1.8985(16) . ?
Cr2 F2 1.9110(16) . ?
Cr2 O13 1.952(2) . ?
Cr2 O10 1.953(2) . ?
Cr2 O8 1.953(2) . ?
Cr2 O11 1.948(2) . ?
Cr4 F4 1.9264(17) . ?
Cr4 F3 1.9102(16) . ?
Cr4 O18 1.962(2) . ?
Cr4 O21 1.950(2) . ?
Cr4 O16 1.959(2) . ?
Cr4 O19 1.946(2) . ?
Cr3 F3 1.9054(17) . ?
Cr3 F2 1.9067(16) . ?
Cr3 O14 1.965(2) . ?
Cr3 O15 1.950(2) . ?
Cr3 O17 1.952(2) . ?
Cr3 O12 1.947(2) . ?
Cr5 F4 1.9127(18) . ?
Cr5 F5 1.9185(16) . ?
Cr5 O22 1.943(2) . ?
Cr5 O25 1.958(2) . ?
Cr5 O20 1.943(2) . ?
Cr5 O23 1.942(3) . ?
Cr7 F6 1.9039(16) . ?
Cr7 F7 1.9025(17) . ?
Cr7 O33 1.956(2) . ?
Cr7 O30 1.956(2) . ?
Cr7 O28 1.948(2) . ?
Cr7 O31 1.950(2) . ?
Cr6 F6 1.9032(16) . ?
Cr6 F5 1.9081(17) . ?
Cr6 O26 1.948(2) . ?
Cr6 O29 1.957(2) . ?
Cr6 O24 1.948(2) . ?
Cr6 O27 1.950(2) . ?
O13 C22 1.264(3) . ?
O14 C22 1.255(4) . ?
O10 C9 1.257(4) . ?
O38 C101 1.259(4) . ?
O37 C101 1.252(4) . ?
O35 C96 1.253(4) . ?
O32 C83 1.250(4) . ?
O18 C32 1.257(4) . ?
O34 C91 1.260(4) . ?
O7 C1 1.255(4) . ?
O33 C91 1.255(4) . ?
O36 C96 1.257(4) . ?
O15 C27 1.256(4) . ?
O21 C45 1.250(4) . ?
O17 C32 1.256(4) . ?
O12 C17 1.254(4) . ?
O8 C1 1.253(4) . ?
O16 C27 1.247(4) . ?
O9 C9 1.251(4) . ?
O19 C37 1.257(4) . ?
O22 C45 1.265(4) . ?
O30 C75 1.249(4) . ?
O11 C17 1.262(4) . ?
O25 C58 1.249(4) . ?
O26 C58 1.251(4) . ?
O28 C66 1.240(4) . ?
O20 C37 1.246(4) . ?
O31 C83 1.250(4) . ?
O29 C75 1.250(4) . ?
O23 C50 1.239(4) . ?
O24 C50 1.234(4) . ?
O27 C66 1.238(4) . ?
C22 C23 1.523(4) . ?
C96 C97 1.517(4) . ?
C101 C102 1.529(4) . ?
C91 C92 1.528(4) . ?
C45 C46 1.522(4) . ?
C75 C76 1.518(3) . ?
C32 C33 1.533(4) . ?
C58 C59 1.522(3) . ?
C27 C28 1.536(4) . ?
C83 C84 1.529(2) . ?
C66 C67 1.514(3) . ?
C9 C10 1.528(3) . ?
C1 C2 1.522(3) . ?
C17 C18 1.518(5) . ?
C97 C98 1.523(5) . ?
C97 C99 1.526(5) . ?
C97 C100 1.530(5) . ?
C37 C38 1.522(2) . ?
C102 C105 1.535(5) . ?
C102 C103 1.536(5) . ?
C102 C104 1.519(5) . ?
C50 C51 1.529(3) . ?
C23 C25 1.516(5) . ?
C23 C24 1.529(6) . ?
C23 C26 1.507(6) . ?
C38 C41 1.524(2) . ?
C38 C39 1.519(2) . ?
C38 C43 1.520(2) . ?
C38 C44 1.522(3) . ?
C38 C40 1.522(3) . ?
C38 C42 1.520(3) . ?
C46 C48 1.521(5) . ?
C46 C47 1.514(6) . ?
C46 C49 1.529(5) . ?
C33 C34 1.518(6) . ?
C33 C36 1.493(6) . ?
C33 C35 1.535(6) . ?
C18 C19 1.521(6) . ?
C18 C21 1.531(5) . ?
C18 C20 1.522(6) . ?
C76 C77 1.516(3) . ?
C76 C81 1.519(3) . ?
C76 C79 1.517(3) . ?
C76 C82 1.517(3) . ?
C76 C78 1.519(3) . ?
C76 C80 1.516(3) . ?
C67 C73 1.512(3) . ?
C67 C70 1.515(3) . ?
C67 C68 1.516(3) . ?
C67 C69 1.513(3) . ?
C67 C72 1.514(3) . ?
C67 C74 1.514(3) . ?
C84 C87 1.528(3) . ?
C84 C89 1.531(3) . ?
C84 C85 1.530(3) . ?
C84 C86 1.531(3) . ?
C84 C88 1.534(3) . ?
C84 C90 1.529(2) . ?
C28 C29 1.491(6) . ?
C28 C30 1.528(6) . ?
C28 C31 1.510(7) . ?
C92 C95 1.514(6) . ?
C92 C94 1.523(6) . ?
C92 C93 1.522(7) . ?
C59 C60 1.520(3) . ?
C59 C62 1.520(3) . ?
C59 C64 1.524(3) . ?
C59 C63 1.521(3) . ?
C59 C65 1.521(3) . ?
C59 C61 1.523(3) . ?
C2 C8 1.522(3) . ?
C2 C4 1.520(3) . ?
C2 C6 1.523(3) . ?
C2 C5 1.521(3) . ?
C2 C7 1.521(3) . ?
C2 C3 1.522(3) . ?
C51 C53 1.529(3) . ?
C51 C55 1.528(3) . ?
C51 C57 1.530(3) . ?
C51 C54 1.529(3) . ?
C51 C56 1.529(3) . ?
C51 C52 1.528(3) . ?
C10 C14 1.529(3) . ?
C10 C16 1.526(3) . ?
C10 C12 1.531(3) . ?
C10 C11 1.528(3) . ?
C10 C13 1.528(3) . ?
C10 C15 1.530(3) . ?
S1 O1 1.372(5) . ?
S1 O2 1.371(5) . ?
S1 O3 1.373(6) . ?
S1 O4 1.371(6) . ?
S1 O6 1.371(6) . ?
S1 O5 1.371(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F7 Cr8 F8 90.31(7) . . ?
F7 Cr8 O37 85.05(8) . . ?
F7 Cr8 O35 177.53(8) . . ?
F7 Cr8 O32 92.81(8) . . ?
F7 Cr8 O34 90.52(8) . . ?
F8 Cr8 O37 89.86(8) . . ?
F8 Cr8 O35 90.52(8) . . ?
F8 Cr8 O32 175.87(8) . . ?
F8 Cr8 O34 89.89(8) . . ?
O35 Cr8 O37 97.28(9) . . ?
O35 Cr8 O34 87.16(9) . . ?
O32 Cr8 O37 87.71(9) . . ?
O32 Cr8 O35 86.47(9) . . ?
O32 Cr8 O34 92.78(10) . . ?
O34 Cr8 O37 175.56(9) . . ?
F1 Cr1 F8 89.19(7) . . ?
F1 Cr1 O38 85.09(8) . . ?
F1 Cr1 O7 93.73(8) . . ?
F1 Cr1 O36 177.79(9) . . ?
F1 Cr1 O9 90.07(8) . . ?
F8 Cr1 O38 90.56(8) . . ?
F8 Cr1 O7 176.29(8) . . ?
F8 Cr1 O36 90.83(8) . . ?
F8 Cr1 O9 90.18(9) . . ?
O7 Cr1 O38 87.41(10) . . ?
O7 Cr1 O9 92.11(11) . . ?
O36 Cr1 O38 97.12(9) . . ?
O36 Cr1 O7 86.34(9) . . ?
O36 Cr1 O9 87.71(9) . . ?
O9 Cr1 O38 175.10(9) . . ?
F1 Cr2 F2 88.60(7) . . ?
F1 Cr2 O13 90.23(8) . . ?
F1 Cr2 O10 91.03(8) . . ?
F1 Cr2 O8 92.19(8) . . ?
F1 Cr2 O11 178.09(9) . . ?
F2 Cr2 O13 91.19(8) . . ?
F2 Cr2 O10 88.76(8) . . ?
F2 Cr2 O8 178.61(8) . . ?
F2 Cr2 O11 92.45(8) . . ?
O13 Cr2 O10 178.74(9) . . ?
O13 Cr2 O8 87.67(9) . . ?
O10 Cr2 O8 92.38(10) . . ?
O11 Cr2 O13 91.34(9) . . ?
O11 Cr2 O10 87.41(9) . . ?
O11 Cr2 O8 86.79(9) . . ?
F4 Cr4 O18 90.05(8) . . ?
F4 Cr4 O21 90.13(8) . . ?
F4 Cr4 O16 178.41(9) . . ?
F4 Cr4 O19 92.63(8) . . ?
F3 Cr4 F4 89.19(7) . . ?
F3 Cr4 O18 91.23(8) . . ?
F3 Cr4 O21 87.46(8) . . ?
F3 Cr4 O16 91.97(8) . . ?
F3 Cr4 O19 177.51(9) . . ?
O21 Cr4 O18 178.68(9) . . ?
O21 Cr4 O16 88.84(9) . . ?
O16 Cr4 O18 91.00(10) . . ?
O19 Cr4 O18 87.06(9) . . ?
O19 Cr4 O21 94.24(9) . . ?
O19 Cr4 O16 86.24(9) . . ?
F3 Cr3 F2 88.90(7) . . ?
F3 Cr3 O14 88.75(8) . . ?
F3 Cr3 O15 93.49(8) . . ?
F3 Cr3 O17 91.58(8) . . ?
F3 Cr3 O12 179.14(9) . . ?
F2 Cr3 O14 92.67(8) . . ?
F2 Cr3 O15 177.61(9) . . ?
F2 Cr3 O17 90.30(8) . . ?
F2 Cr3 O12 90.25(8) . . ?
O15 Cr3 O14 87.49(9) . . ?
O15 Cr3 O17 89.53(9) . . ?
O17 Cr3 O14 177.02(9) . . ?
O12 Cr3 O14 91.36(10) . . ?
O12 Cr3 O15 87.37(9) . . ?
O12 Cr3 O17 88.35(10) . . ?
F4 Cr5 F5 91.72(7) . . ?
F4 Cr5 O22 90.30(8) . . ?
F4 Cr5 O25 90.14(9) . . ?
F4 Cr5 O20 90.35(9) . . ?
F4 Cr5 O23 175.23(9) . . ?
F5 Cr5 O22 87.40(8) . . ?
F5 Cr5 O25 90.05(8) . . ?
F5 Cr5 O20 176.80(9) . . ?
F5 Cr5 O23 92.91(9) . . ?
O22 Cr5 O25 177.42(10) . . ?
O20 Cr5 O22 95.03(10) . . ?
O20 Cr5 O25 87.51(10) . . ?
O23 Cr5 O22 88.81(11) . . ?
O23 Cr5 O25 90.97(11) . . ?
O23 Cr5 O20 85.07(10) . . ?
F6 Cr7 O33 89.41(8) . . ?
F6 Cr7 O30 92.01(9) . . ?
F6 Cr7 O28 91.86(9) . . ?
F6 Cr7 O31 178.27(10) . . ?
F7 Cr7 F6 88.83(7) . . ?
F7 Cr7 O33 90.83(8) . . ?
F7 Cr7 O30 90.54(9) . . ?
F7 Cr7 O28 178.66(9) . . ?
F7 Cr7 O31 92.47(9) . . ?
O33 Cr7 O30 178.04(11) . . ?
O28 Cr7 O33 88.02(11) . . ?
O28 Cr7 O30 90.58(11) . . ?
O28 Cr7 O31 86.87(10) . . ?
O31 Cr7 O33 91.71(11) . . ?
O31 Cr7 O30 86.84(11) . . ?
F6 Cr6 F5 90.25(7) . . ?
F6 Cr6 O26 90.09(9) . . ?
F6 Cr6 O29 92.17(9) . . ?
F6 Cr6 O24 176.69(10) . . ?
F6 Cr6 O27 90.99(9) . . ?
F5 Cr6 O26 90.97(9) . . ?
F5 Cr6 O29 90.45(9) . . ?
F5 Cr6 O24 92.91(9) . . ?
F5 Cr6 O27 178.38(9) . . ?
O26 Cr6 O29 177.33(11) . . ?
O26 Cr6 O24 90.86(12) . . ?
O26 Cr6 O27 87.98(12) . . ?
O24 Cr6 O29 86.80(12) . . ?
O24 Cr6 O27 85.88(11) . . ?
O27 Cr6 O29 90.55(12) . . ?
Cr6 F6 Cr7 124.79(9) . . ?
Cr5 F4 Cr4 124.15(8) . . ?
Cr2 F1 Cr1 123.31(9) . . ?
Cr6 F5 Cr5 123.86(8) . . ?
Cr3 F3 Cr4 123.89(8) . . ?
Cr7 F7 Cr8 124.75(8) . . ?
Cr8 F8 Cr1 124.52(8) . . ?
Cr3 F2 Cr2 123.12(8) . . ?
C22 O13 Cr2 128.4(2) . . ?
C22 O14 Cr3 134.83(19) . . ?
C9 O10 Cr2 134.4(2) . . ?
C101 O38 Cr1 130.45(18) . . ?
C101 O37 Cr8 131.02(19) . . ?
C96 O35 Cr8 134.38(18) . . ?
C83 O32 Cr8 134.59(19) . . ?
C32 O18 Cr4 136.05(19) . . ?
C91 O34 Cr8 133.0(2) . . ?
C1 O7 Cr1 133.9(2) . . ?
C91 O33 Cr7 134.8(2) . . ?
C96 O36 Cr1 133.2(2) . . ?
C27 O15 Cr3 134.7(2) . . ?
C45 O21 Cr4 131.54(19) . . ?
C32 O17 Cr3 130.1(2) . . ?
C17 O12 Cr3 129.0(2) . . ?
C1 O8 Cr2 130.1(2) . . ?
C27 O16 Cr4 130.3(2) . . ?
C9 O9 Cr1 129.4(2) . . ?
C37 O19 Cr4 132.87(19) . . ?
C45 O22 Cr5 133.8(2) . . ?
C75 O30 Cr7 134.4(2) . . ?
C17 O11 Cr2 133.3(2) . . ?
C58 O25 Cr5 132.5(2) . . ?
C58 O26 Cr6 135.9(2) . . ?
C66 O28 Cr7 134.4(2) . . ?
C37 O20 Cr5 134.0(2) . . ?
C83 O31 Cr7 133.7(2) . . ?
C75 O29 Cr6 134.6(2) . . ?
C50 O23 Cr5 136.1(2) . . ?
C50 O24 Cr6 132.3(2) . . ?
C66 O27 Cr6 135.3(2) . . ?
O13 C22 C23 117.0(3) . . ?
O14 C22 O13 125.3(3) . . ?
O14 C22 C23 117.7(3) . . ?
O35 C96 O36 125.0(3) . . ?
O35 C96 C97 118.2(3) . . ?
O36 C96 C97 116.8(3) . . ?
O38 C101 C102 117.7(3) . . ?
O37 C101 O38 124.4(3) . . ?
O37 C101 C102 117.7(3) . . ?
O34 C91 C92 116.0(3) . . ?
O33 C91 O34 125.8(3) . . ?
O33 C91 C92 118.2(3) . . ?
O21 C45 O22 125.4(3) . . ?
O21 C45 C46 117.7(3) . . ?
O22 C45 C46 116.8(3) . . ?
O30 C75 O29 124.9(3) . . ?
O30 C75 C76 118.1(3) . . ?
O29 C75 C76 117.0(3) . . ?
O18 C32 C33 116.6(3) . . ?
O17 C32 O18 125.7(3) . . ?
O17 C32 C33 117.7(3) . . ?
O25 C58 O26 125.2(3) . . ?
O25 C58 C59 118.3(3) . . ?
O26 C58 C59 116.5(3) . . ?
O15 C27 C28 116.1(3) . . ?
O16 C27 O15 126.2(3) . . ?
O16 C27 C28 117.7(3) . . ?
O32 C83 O31 125.8(3) . . ?
O32 C83 C84 116.4(3) . . ?
O31 C83 C84 117.8(3) . . ?
O28 C66 C67 116.6(3) . . ?
O27 C66 O28 125.3(3) . . ?
O27 C66 C67 118.1(3) . . ?
O10 C9 C10 118.0(3) . . ?
O9 C9 O10 126.1(3) . . ?
O9 C9 C10 115.8(3) . . ?
O7 C1 C2 117.4(3) . . ?
O8 C1 O7 125.9(3) . . ?
O8 C1 C2 116.7(3) . . ?
O12 C17 O11 125.9(3) . . ?
O12 C17 C18 115.8(3) . . ?
O11 C17 C18 118.3(3) . . ?
C96 C97 C98 111.4(3) . . ?
C96 C97 C99 111.4(3) . . ?
C96 C97 C100 104.7(3) . . ?
C98 C97 C99 109.9(3) . . ?
C98 C97 C100 109.4(3) . . ?
C99 C97 C100 109.9(3) . . ?
O19 C37 C38 117.2(3) . . ?
O20 C37 O19 125.3(2) . . ?
O20 C37 C38 117.5(3) . . ?
C101 C102 C105 103.7(3) . . ?
C101 C102 C103 111.5(3) . . ?
C105 C102 C103 108.6(3) . . ?
C104 C102 C101 111.0(3) . . ?
C104 C102 C105 110.4(3) . . ?
C104 C102 C103 111.3(3) . . ?
O23 C50 C51 117.1(3) . . ?
O24 C50 O23 125.8(3) . . ?
O24 C50 C51 117.0(3) . . ?
C22 C23 C24 105.7(3) . . ?
C25 C23 C22 111.3(3) . . ?
C25 C23 C24 110.2(3) . . ?
C26 C23 C22 109.7(3) . . ?
C26 C23 C25 110.0(4) . . ?
C26 C23 C24 109.9(4) . . ?
C37 C38 C41 110.9(3) . . ?
C37 C38 C44 101.2(6) . . ?
C37 C38 C40 108.2(6) . . ?
C39 C38 C37 111.0(3) . . ?
C39 C38 C41 109.8(2) . . ?
C39 C38 C43 110.8(2) . . ?
C43 C38 C37 104.8(3) . . ?
C43 C38 C41 109.5(2) . . ?
C44 C38 C40 109.6(3) . . ?
C42 C38 C37 117.4(6) . . ?
C42 C38 C44 110.1(3) . . ?
C42 C38 C40 109.9(3) . . ?
C45 C46 C49 103.8(3) . . ?
C48 C46 C45 110.7(3) . . ?
C48 C46 C49 110.5(4) . . ?
C47 C46 C45 110.9(3) . . ?
C47 C46 C48 110.4(3) . . ?
C47 C46 C49 110.3(4) . . ?
C32 C33 C35 105.7(3) . . ?
C34 C33 C32 108.8(3) . . ?
C34 C33 C35 108.8(4) . . ?
C36 C33 C32 110.7(3) . . ?
C36 C33 C34 110.8(4) . . ?
C36 C33 C35 112.0(4) . . ?
C17 C18 C19 107.8(3) . . ?
C17 C18 C21 110.9(3) . . ?
C17 C18 C20 107.9(4) . . ?
C19 C18 C21 110.3(4) . . ?
C19 C18 C20 109.5(4) . . ?
C20 C18 C21 110.3(4) . . ?
C75 C76 C81 108.8(5) . . ?
C75 C76 C78 111.3(4) . . ?
C77 C76 C75 110.3(5) . . ?
C77 C76 C81 109.9(3) . . ?
C77 C76 C79 110.1(3) . . ?
C79 C76 C75 108.0(5) . . ?
C79 C76 C81 109.6(3) . . ?
C82 C76 C75 108.4(4) . . ?
C82 C76 C78 109.4(2) . . ?
C80 C76 C75 107.6(4) . . ?
C80 C76 C82 110.1(2) . . ?
C80 C76 C78 109.9(2) . . ?
C66 C67 C70 111.3(3) . . ?
C66 C67 C68 105.2(3) . . ?
C66 C67 C72 100.7(7) . . ?
C66 C67 C74 110.4(6) . . ?
C73 C67 C66 111.7(3) . . ?
C73 C67 C70 109.9(2) . . ?
C73 C67 C68 109.7(2) . . ?
C70 C67 C68 109.0(2) . . ?
C69 C67 C66 116.6(7) . . ?
C69 C67 C72 109.6(3) . . ?
C69 C67 C74 109.6(3) . . ?
C74 C67 C72 109.4(3) . . ?
C83 C84 C89 104.5(7) . . ?
C83 C84 C85 101.8(6) . . ?
C83 C84 C86 111.2(3) . . ?
C83 C84 C88 104.0(3) . . ?
C87 C84 C83 118.8(7) . . ?
C87 C84 C89 110.5(3) . . ?
C87 C84 C85 110.7(3) . . ?
C85 C84 C89 110.1(3) . . ?
C86 C84 C88 109.2(2) . . ?
C90 C84 C83 111.2(3) . . ?
C90 C84 C86 110.7(2) . . ?
C90 C84 C88 110.3(2) . . ?
C29 C28 C27 111.5(3) . . ?
C29 C28 C30 110.0(4) . . ?
C29 C28 C31 113.1(4) . . ?
C30 C28 C27 107.1(3) . . ?
C31 C28 C27 107.2(3) . . ?
C31 C28 C30 107.7(5) . . ?
C95 C92 C91 111.4(3) . . ?
C95 C92 C94 109.3(4) . . ?
C95 C92 C93 111.4(4) . . ?
C94 C92 C91 108.8(3) . . ?
C93 C92 C91 107.6(3) . . ?
C93 C92 C94 108.3(4) . . ?
C58 C59 C64 108.5(3) . . ?
C58 C59 C61 97.8(7) . . ?
C60 C59 C58 108.1(3) . . ?
C60 C59 C62 110.5(2) . . ?
C60 C59 C64 109.3(2) . . ?
C62 C59 C58 111.2(3) . . ?
C62 C59 C64 109.2(2) . . ?
C63 C59 C58 113.2(8) . . ?
C63 C59 C61 109.5(3) . . ?
C65 C59 C58 116.1(7) . . ?
C65 C59 C63 109.8(3) . . ?
C65 C59 C61 109.6(3) . . ?
C1 C2 C6 105.4(4) . . ?
C1 C2 C3 101.9(5) . . ?
C8 C2 C1 111.1(4) . . ?
C8 C2 C6 109.6(2) . . ?
C4 C2 C1 111.0(3) . . ?
C4 C2 C8 110.0(2) . . ?
C4 C2 C6 109.6(2) . . ?
C5 C2 C1 111.8(5) . . ?
C5 C2 C3 109.7(3) . . ?
C7 C2 C1 113.3(5) . . ?
C7 C2 C5 110.0(3) . . ?
C7 C2 C3 109.9(3) . . ?
C50 C51 C53 106.4(4) . . ?
C50 C51 C57 105.2(4) . . ?
C50 C51 C54 105.1(5) . . ?
C50 C51 C56 104.7(5) . . ?
C53 C51 C57 110.6(2) . . ?
C55 C51 C50 112.9(4) . . ?
C55 C51 C53 110.9(2) . . ?
C55 C51 C57 110.7(2) . . ?
C56 C51 C54 110.7(3) . . ?
C52 C51 C50 114.6(5) . . ?
C52 C51 C54 110.7(3) . . ?
C52 C51 C56 110.8(3) . . ?
C9 C10 C14 108.8(4) . . ?
C9 C10 C12 105.5(4) . . ?
C9 C10 C15 100.3(6) . . ?
C14 C10 C12 109.2(3) . . ?
C16 C10 C9 112.8(4) . . ?
C16 C10 C14 110.5(3) . . ?
C16 C10 C12 109.8(2) . . ?
C11 C10 C9 110.0(6) . . ?
C11 C10 C15 109.8(3) . . ?
C13 C10 C9 116.5(6) . . ?
C13 C10 C11 110.0(3) . . ?
C13 C10 C15 109.8(3) . . ?
O2 S1 O1 117.6(7) . . ?
O4 S1 O3 114.3(9) . . ?
O6 S1 O5 133.6(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.698
_oxdiff_exptl_absorpt_empirical_full_min 0.663
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw106_4_240_00
_database_code_depnum_ccdc_archive 'CCDC 1920770'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_lrepw106_4_240_00   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         56 Note  
RESPONSE:
Reduction of the beam stop mask did not yield siginificant 
improvement. Most of those missing strong reflections appeared to be 
very strong and were treated as overflows.
;

_vrf_PLAT260_lrepw106_4_240_00   
;
PROBLEM: Large Average Ueq of Residue Including        S1      0.190 Check 
RESPONSE: 
SO2 molecules were disordered and modelled over 3 sites. 
The Sulphur atoms occupancy were refined and the adps were restrained 
with SIMU and RIGU commands. 
;
_vrf_PLAT601_lrepw106_4_240_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        195 Ang**3
RESPONSE: 
No sensible electrondensity were found in the void. 
;

# end Validation Reply Form

_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.47(O2 S)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.08 S0.54'
_chemical_formula_weight         2220.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.8442(12)
_cell_length_b                   16.6245(3)
_cell_length_c                   44.8378(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.392(4)
_cell_angle_gamma                90
_cell_volume                     24183.7(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21437
_cell_measurement_temperature    239.76(10)
_cell_measurement_theta_max      26.5030
_cell_measurement_theta_min      3.4290
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9290
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            73308
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.388
_diffrn_ambient_temperature      239.76(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   1.00   12.21    --   17.70  36.00  87.00   25
  2  ω    -29.00 106.00   1.00   12.21    --   17.70  29.00   0.00  135
  3  ω    -68.00 -24.00   1.00   12.21    --   17.70  14.00-120.00   44
  4  ω    -12.00  49.00   1.00   12.21    --   17.70  14.00-120.00   61
  5  ω     64.00 107.00   1.00   12.21    --   17.70  14.00-120.00   43
  6  ω    -70.00 -44.00   1.00   12.21    --   17.70  29.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18293
_reflns_number_total             24464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24464
_refine_ls_number_restraints     1001
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+22.1097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 O74-O6
 2.4 with sigma of 0.02
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C2-C4 \\sim C2-C4A
 with sigma of 0.02
 C2-C5 \\sim C2-C5A
 with sigma of 0.02
 C2-C3 \\sim C2-C3A
 with sigma of 0.02
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C7-C9 \\sim C7-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C62-C65 \\sim C62-C65A
 with sigma of 0.02
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C3 \\sim C3A \\sim C5 \\sim C5A \\sim C4 \\sim C4A: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C8 \\sim C8A \\sim C10 \\sim C10A \\sim C9 \\sim C9A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C65 \\sim C65A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C32 \\sim C31 \\sim C30 \\sim C29 \\sim C34 \\sim C33: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
4. Rigid body (RIGU) restrains
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C10, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C5A, C4, C4A, C3A, C3, C2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C8, C8A, C10, C10A, C9, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63A, C63, C64A, C64, C65A, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C72, C75, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C63A, C65, C65A, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C10A)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(12)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C49(H49A,H49B,H49C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C8A(H8AA,H8AB,H8AC), C10A(H10J,H10K,H10L), C9A(H9AA,H9AB,
 H9AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57468(2) 0.51738(2) 0.66347(2) 0.03407(10) Uani 1 1 d . . . . .
Cr2 Cr 0.49814(2) 0.38644(2) 0.65890(2) 0.04171(11) Uani 1 1 d . . . . .
Cr3 Cr 0.48158(2) 0.19047(3) 0.63822(2) 0.04327(11) Uani 1 1 d . . . . .
Cr4 Cr 0.53003(2) 0.05210(2) 0.60893(2) 0.04159(11) Uani 1 1 d . . . . .
Cr5 Cr 0.61263(2) 0.04836(2) 0.58559(2) 0.03785(11) Uani 1 1 d . . . . .
Cr6 Cr 0.68796(2) 0.18125(2) 0.59034(2) 0.03972(11) Uani 1 1 d . . . . .
Cr7 Cr 0.69769(2) 0.38101(2) 0.60353(2) 0.03705(10) Uani 1 1 d . . . . .
Cr8 Cr 0.65891(2) 0.51378(2) 0.64192(2) 0.03520(10) Uani 1 1 d . . . . .
F1 F 0.53990(4) 0.42725(8) 0.64486(3) 0.0380(3) Uani 1 1 d . . . . .
F2 F 0.51687(4) 0.28008(8) 0.65574(3) 0.0392(3) Uani 1 1 d . . . . .
F3 F 0.51451(4) 0.16058(8) 0.61397(3) 0.0379(3) Uani 1 1 d . . . . .
F4 F 0.58459(4) 0.08477(8) 0.61302(3) 0.0390(3) Uani 1 1 d . . . . .
F5 F 0.63221(4) 0.15535(8) 0.58428(3) 0.0372(3) Uani 1 1 d . . . . .
F6 F 0.68427(4) 0.27535(8) 0.61356(3) 0.0396(3) Uani 1 1 d . . . . .
F7 F 0.65371(4) 0.42272(8) 0.61459(3) 0.0366(3) Uani 1 1 d . . . . .
F8 F 0.62085(4) 0.46405(8) 0.65837(3) 0.0364(3) Uani 1 1 d . . . . .
O7 O 0.52952(6) 0.57871(11) 0.66800(5) 0.0498(5) Uani 1 1 d . . . . .
O8 O 0.47756(7) 0.49448(12) 0.66166(7) 0.0676(7) Uani 1 1 d . . . . .
O9 O 0.58912(6) 0.46952(12) 0.70617(4) 0.0471(5) Uani 1 1 d . . . . .
O10 O 0.53605(7) 0.39063(12) 0.70361(5) 0.0526(5) Uani 1 1 d . . . . .
O11 O 0.45567(7) 0.34695(13) 0.67420(6) 0.0645(6) Uani 1 1 d . . . . .
O12 O 0.44751(8) 0.21765(14) 0.66323(7) 0.0737(7) Uani 1 1 d . . . . .
O13 O 0.45878(6) 0.38295(12) 0.61443(6) 0.0624(6) Uani 1 1 d . . . . .
O14 O 0.44565(6) 0.25460(13) 0.60238(5) 0.0610(6) Uani 1 1 d . . . . .
O15 O 0.44342(7) 0.10113(14) 0.62168(7) 0.0772(8) Uani 1 1 d . . . . .
O16 O 0.47533(8) 0.01135(13) 0.60346(7) 0.0684(7) Uani 1 1 d . . . . .
O17 O 0.51537(8) 0.12378(13) 0.67400(5) 0.0634(6) Uani 1 1 d . . . . .
O18 O 0.54891(8) 0.03560(14) 0.65528(5) 0.0627(6) Uani 1 1 d . . . . .
O19 O 0.54408(8) -0.06013(12) 0.60555(6) 0.0676(7) Uani 1 1 d . . . . .
O20 O 0.59513(7) -0.06258(11) 0.58722(5) 0.0548(5) Uani 1 1 d . . . . .
O21 O 0.51040(6) 0.07269(13) 0.56294(5) 0.0531(5) Uani 1 1 d . . . . .
O22 O 0.56457(6) 0.07636(12) 0.54795(4) 0.0488(5) Uani 1 1 d . . . . .
O23 O 0.63955(7) 0.00853(12) 0.55683(5) 0.0556(5) Uani 1 1 d . . . . .
O24 O 0.69471(7) 0.08622(12) 0.56694(6) 0.0583(6) Uani 1 1 d . . . . .
O25 O 0.66172(6) 0.02252(11) 0.62317(5) 0.0504(5) Uani 1 1 d . . . . .
O26 O 0.70841(6) 0.11984(12) 0.63019(5) 0.0540(5) Uani 1 1 d . . . . .
O27 O 0.74518(6) 0.20769(12) 0.59696(6) 0.0564(5) Uani 1 1 d . . . . .
O28 O 0.74418(6) 0.34146(12) 0.59308(5) 0.0511(5) Uani 1 1 d . . . . .
O29 O 0.66835(6) 0.23902(11) 0.54924(4) 0.0476(5) Uani 1 1 d . . . . .
O30 O 0.66063(6) 0.36849(11) 0.55895(4) 0.0494(5) Uani 1 1 d . . . . .
O31 O 0.71127(7) 0.48820(12) 0.59210(5) 0.0553(5) Uani 1 1 d . . . . .
O32 O 0.69601(6) 0.57088(12) 0.62532(5) 0.0534(5) Uani 1 1 d . . . . .
O33 O 0.73611(6) 0.39273(12) 0.64775(5) 0.0505(5) Uani 1 1 d . . . . .
O34 O 0.70522(6) 0.46221(13) 0.67551(5) 0.0542(5) Uani 1 1 d . . . . .
O35 O 0.66590(6) 0.60443(11) 0.67115(5) 0.0474(5) Uani 1 1 d . . . . .
O36 O 0.61008(6) 0.60802(11) 0.68439(5) 0.0445(4) Uani 1 1 d . . . . .
O37 O 0.61303(6) 0.55880(10) 0.60606(4) 0.0413(4) Uani 1 1 d . . . . .
O38 O 0.55748(5) 0.55788(10) 0.61932(4) 0.0414(4) Uani 1 1 d . . . . .
C1 C 0.49332(9) 0.56318(16) 0.66516(7) 0.0463(7) Uani 1 1 d . . . . .
C2 C 0.46555(12) 0.6341(2) 0.66526(11) 0.0758(10) Uani 1 1 d D U . . .
C3 C 0.4252(6) 0.5975(14) 0.6670(6) 0.085(3) Uani 0.370(8) 1 d D U P A 1
H3A H 0.4321 0.5617 0.6853 0.128 Uiso 0.370(8) 1 calc R . P A 1
H3B H 0.4076 0.6404 0.6693 0.128 Uiso 0.370(8) 1 calc R . P A 1
H3C H 0.4109 0.5676 0.6475 0.128 Uiso 0.370(8) 1 calc R . P A 1
C4 C 0.4559(5) 0.6880(7) 0.6380(3) 0.0922(19) Uani 0.370(8) 1 d D U P A 1
H4A H 0.4383 0.7310 0.6401 0.138 Uiso 0.370(8) 1 calc R . P A 1
H4B H 0.4813 0.7107 0.6373 0.138 Uiso 0.370(8) 1 calc R . P A 1
H4C H 0.4419 0.6583 0.6184 0.138 Uiso 0.370(8) 1 calc R . P A 1
C5 C 0.4893(4) 0.6748(8) 0.6995(3) 0.096(2) Uani 0.370(8) 1 d D U P A 1
H5A H 0.4944 0.6346 0.7162 0.144 Uiso 0.370(8) 1 calc R . P A 1
H5B H 0.5153 0.6968 0.7001 0.144 Uiso 0.370(8) 1 calc R . P A 1
H5C H 0.4725 0.7176 0.7030 0.144 Uiso 0.370(8) 1 calc R . P A 1
C6 C 0.57083(9) 0.42155(17) 0.71804(7) 0.0458(7) Uani 1 1 d . . . . .
C7 C 0.59265(13) 0.3997(3) 0.75319(8) 0.0796(11) Uani 1 1 d D U . . .
C8 C 0.5666(2) 0.3466(5) 0.76574(14) 0.110(2) Uani 0.796(6) 1 d D U P B 1
H8A H 0.5599 0.2972 0.7534 0.165 Uiso 0.796(6) 1 calc R . P B 1
H8B H 0.5818 0.3340 0.7881 0.165 Uiso 0.796(6) 1 calc R . P B 1
H8C H 0.5413 0.3747 0.7638 0.165 Uiso 0.796(6) 1 calc R . P B 1
C9 C 0.6028(3) 0.4763(4) 0.77268(14) 0.124(3) Uani 0.796(6) 1 d D U P B 1
H9A H 0.6195 0.5108 0.7649 0.186 Uiso 0.796(6) 1 calc R . P B 1
H9B H 0.5774 0.5039 0.7707 0.186 Uiso 0.796(6) 1 calc R . P B 1
H9C H 0.6179 0.4633 0.7950 0.186 Uiso 0.796(6) 1 calc R . P B 1
C10 C 0.6337(2) 0.3619(6) 0.75646(16) 0.125(2) Uani 0.796(6) 1 d D U P B 1
H10A H 0.6288 0.3122 0.7443 0.188 Uiso 0.796(6) 1 calc R . P B 1
H10B H 0.6491 0.3987 0.7483 0.188 Uiso 0.796(6) 1 calc R . P B 1
H10C H 0.6493 0.3505 0.7788 0.188 Uiso 0.796(6) 1 calc R . P B 1
C11 C 0.44017(9) 0.27996(19) 0.67513(7) 0.0493(7) Uani 1 1 d D . . . .
C12 C 0.41090(10) 0.2744(2) 0.69320(9) 0.0791(11) Uani 1 1 d D U . . .
C19 C 0.43919(8) 0.32797(19) 0.59651(7) 0.0483(7) Uani 1 1 d D . . . .
C20 C 0.40420(9) 0.3514(2) 0.56585(7) 0.0775(11) Uani 1 1 d D U . . .
C27 C 0.44569(9) 0.03525(18) 0.60952(7) 0.0516(7) Uani 1 1 d D . . . .
C28 C 0.40946(10) -0.02197(18) 0.60300(8) 0.0839(12) Uani 1 1 d D U . . .
C35 C 0.54000(10) 0.06687(18) 0.67720(7) 0.0516(7) Uani 1 1 d D . . . .
C36 C 0.55921(12) 0.0313(3) 0.71051(7) 0.1014(13) Uani 1 1 d D U . . .
C43 C 0.57160(10) -0.09536(14) 0.59896(7) 0.0496(7) Uani 1 1 d D . . . .
C44 C 0.57718(9) -0.18502(13) 0.60617(7) 0.0683(9) Uani 1 1 d D U . . .
C51 C 0.52791(9) 0.09127(16) 0.54399(6) 0.0435(7) Uani 1 1 d . . . . .
C52 C 0.50304(12) 0.1396(2) 0.51450(8) 0.0729(11) Uani 1 1 d . . . . .
C53 C 0.51699(18) 0.1213(3) 0.48667(9) 0.1168(19) Uani 1 1 d . . . . .
H53A H 0.5066 0.0691 0.4777 0.175 Uiso 1 1 calc GR . . . .
H53B H 0.5469 0.1211 0.4943 0.175 Uiso 1 1 calc DGR . . . .
H53C H 0.5064 0.1622 0.4703 0.175 Uiso 1 1 calc GR . . . .
C54 C 0.5122(2) 0.2265(2) 0.52536(13) 0.131(2) Uani 1 1 d . . . . .
H54A H 0.5051 0.2355 0.5441 0.197 Uiso 1 1 calc GR . . . .
H54B H 0.4962 0.2621 0.5082 0.197 Uiso 1 1 calc GR . . . .
H54C H 0.5414 0.2372 0.5307 0.197 Uiso 1 1 calc GR . . . .
C55 C 0.45671(14) 0.1214(4) 0.50464(13) 0.129(2) Uani 1 1 d . . . . .
H55A H 0.4521 0.0642 0.5006 0.194 Uiso 1 1 calc GR . . . .
H55B H 0.4414 0.1511 0.4853 0.194 Uiso 1 1 calc GR . . . .
H55C H 0.4475 0.1374 0.5217 0.194 Uiso 1 1 calc GR . . . .
C56 C 0.67292(10) 0.02684(17) 0.55422(7) 0.0489(7) Uani 1 1 d . . . . .
C57 C 0.68877(14) -0.0286(2) 0.53416(11) 0.0808(11) Uani 1 1 d . U . . .
C58 C 0.7310(2) -0.0574(4) 0.55552(17) 0.166(3) Uani 1 1 d . U . . .
H58A H 0.7475 -0.0119 0.5666 0.249 Uiso 1 1 calc GR . . . .
H58B H 0.7444 -0.0837 0.5426 0.249 Uiso 1 1 calc GR . . . .
H58C H 0.7283 -0.0953 0.5711 0.249 Uiso 1 1 calc GR . . . .
C59 C 0.6966(2) 0.0229(4) 0.50913(15) 0.144(2) Uani 1 1 d . U . . .
H59A H 0.7021 -0.0114 0.4937 0.216 Uiso 1 1 calc GR . . . .
H59B H 0.7202 0.0575 0.5194 0.216 Uiso 1 1 calc GR . . . .
H59C H 0.6725 0.0557 0.4983 0.216 Uiso 1 1 calc GR . . . .
C60 C 0.6599(2) -0.0942(4) 0.51906(17) 0.152(2) Uani 1 1 d . U . . .
H60A H 0.6550 -0.1258 0.5355 0.229 Uiso 1 1 calc GR . . . .
H60B H 0.6717 -0.1284 0.5071 0.229 Uiso 1 1 calc GR . . . .
H60C H 0.6341 -0.0718 0.5047 0.229 Uiso 1 1 calc GR . . . .
C61 C 0.69548(10) 0.05573(18) 0.63819(7) 0.0487(7) Uani 1 1 d . . . . .
C62 C 0.72399(12) 0.0124(2) 0.66820(9) 0.0793(10) Uani 1 1 d D U . . .
C63 C 0.7350(3) -0.0688(5) 0.65624(17) 0.106(2) Uani 0.672(9) 1 d D U P C 1
H63A H 0.7098 -0.0975 0.6443 0.159 Uiso 0.672(9) 1 calc R . P C 1
H63B H 0.7504 -0.0587 0.6425 0.159 Uiso 0.672(9) 1 calc R . P C 1
H63C H 0.7515 -0.1009 0.6745 0.159 Uiso 0.672(9) 1 calc R . P C 1
C64 C 0.6973(3) -0.0100(5) 0.6884(2) 0.094(2) Uani 0.672(9) 1 d D U P C 1
H64A H 0.6735 -0.0409 0.6752 0.140 Uiso 0.672(9) 1 calc R . P C 1
H64B H 0.7136 -0.0419 0.7067 0.140 Uiso 0.672(9) 1 calc R . P C 1
H64C H 0.6881 0.0388 0.6956 0.140 Uiso 0.672(9) 1 calc R . P C 1
C65 C 0.7608(2) 0.0595(5) 0.6866(2) 0.107(2) Uani 0.672(9) 1 d D U P C 1
H65A H 0.7776 0.0290 0.7053 0.160 Uiso 0.672(9) 1 calc R . P C 1
H65B H 0.7767 0.0708 0.6733 0.160 Uiso 0.672(9) 1 calc R . P C 1
H65C H 0.7524 0.1097 0.6934 0.160 Uiso 0.672(9) 1 calc R . P C 1
C66 C 0.76109(9) 0.27393(18) 0.59506(7) 0.0487(7) Uani 1 1 d . . . . .
C67 C 0.80472(11) 0.2706(2) 0.59522(11) 0.0731(10) Uani 1 1 d . . . . .
C68 C 0.83219(12) 0.2330(3) 0.62705(13) 0.1083(17) Uani 1 1 d . . . . .
H68A H 0.8308 0.2653 0.6447 0.162 Uiso 1 1 calc GR . . . .
H68B H 0.8604 0.2310 0.6280 0.162 Uiso 1 1 calc GR . . . .
H68C H 0.8227 0.1789 0.6286 0.162 Uiso 1 1 calc GR . . . .
C69 C 0.82019(14) 0.3555(3) 0.59171(16) 0.1128(19) Uani 1 1 d . . . . .
H69A H 0.8019 0.3795 0.5719 0.169 Uiso 1 1 calc GR . . . .
H69B H 0.8478 0.3520 0.5913 0.169 Uiso 1 1 calc GR . . . .
H69C H 0.8207 0.3884 0.6097 0.169 Uiso 1 1 calc GR . . . .
C70 C 0.80456(17) 0.2165(3) 0.56766(15) 0.127(2) Uani 1 1 d . . . . .
H70A H 0.7860 0.2386 0.5476 0.190 Uiso 1 1 calc GR . . . .
H70B H 0.7955 0.1630 0.5706 0.190 Uiso 1 1 calc GR . . . .
H70C H 0.8322 0.2136 0.5673 0.190 Uiso 1 1 calc GR . . . .
C71 C 0.65654(9) 0.30927(18) 0.54046(7) 0.0442(6) Uani 1 1 d . . . . .
C72 C 0.63780(12) 0.3265(2) 0.50462(7) 0.0662(9) Uani 1 1 d . U . . .
C73 C 0.67051(19) 0.3740(4) 0.49691(12) 0.1263(19) Uani 1 1 d . U . . .
H73A H 0.6767 0.4233 0.5093 0.189 Uiso 1 1 calc GR . . . .
H73B H 0.6603 0.3869 0.4743 0.189 Uiso 1 1 calc GR . . . .
H73C H 0.6954 0.3419 0.5022 0.189 Uiso 1 1 calc GR . . . .
C74 C 0.62791(17) 0.2492(3) 0.48531(9) 0.1075(16) Uani 1 1 d . U . . .
H74A H 0.6525 0.2162 0.4910 0.161 Uiso 1 1 calc GR . . . .
H74B H 0.6183 0.2619 0.4627 0.161 Uiso 1 1 calc GR . . . .
H74C H 0.6066 0.2201 0.4899 0.161 Uiso 1 1 calc GR . . . .
C75 C 0.60032(18) 0.3783(4) 0.49758(11) 0.138(2) Uani 1 1 d . U . . .
H75A H 0.5810 0.3522 0.5055 0.207 Uiso 1 1 calc GR . . . .
H75B H 0.5874 0.3861 0.4746 0.207 Uiso 1 1 calc GR . . . .
H75C H 0.6083 0.4300 0.5080 0.207 Uiso 1 1 calc GR . . . .
C76 C 0.71034(9) 0.55607(16) 0.60414(8) 0.0499(7) Uani 1 1 d D . . . .
C77 C 0.72792(13) 0.62626(18) 0.59128(10) 0.0884(13) Uani 1 1 d D U . . .
C84 C 0.73344(9) 0.4186(2) 0.67317(7) 0.0589(8) Uani 1 1 d D . . . .
C85 C 0.76835(14) 0.3972(3) 0.70409(10) 0.155(2) Uani 1 1 d D U . . .
C92 C 0.64623(8) 0.62817(14) 0.68808(6) 0.0371(6) Uani 1 1 d . . . . .
C93 C 0.66915(9) 0.68303(17) 0.71623(7) 0.0486(7) Uani 1 1 d . . . . .
C94 C 0.69229(15) 0.6261(3) 0.74341(9) 0.0977(16) Uani 1 1 d . . . . .
H94A H 0.7084 0.6571 0.7621 0.147 Uiso 1 1 calc GR . . . .
H94B H 0.7105 0.5923 0.7369 0.147 Uiso 1 1 calc GR . . . .
H94C H 0.6727 0.5926 0.7485 0.147 Uiso 1 1 calc GR . . . .
C95 C 0.63928(13) 0.7353(3) 0.72540(10) 0.0892(13) Uani 1 1 d . . . . .
H95A H 0.6254 0.7722 0.7080 0.134 Uiso 1 1 calc GR . . . .
H95B H 0.6544 0.7656 0.7446 0.134 Uiso 1 1 calc GR . . . .
H95C H 0.6190 0.7014 0.7294 0.134 Uiso 1 1 calc GR . . . .
C96 C 0.69971(12) 0.7362(2) 0.70827(9) 0.0735(11) Uani 1 1 d . . . . .
H96A H 0.7191 0.7027 0.7030 0.110 Uiso 1 1 calc GR . . . .
H96B H 0.7145 0.7696 0.7266 0.110 Uiso 1 1 calc GR . . . .
H96C H 0.6850 0.7702 0.6901 0.110 Uiso 1 1 calc GR . . . .
C97 C 0.57479(8) 0.55397(14) 0.59916(6) 0.0382(6) Uani 1 1 d . . . . .
C98 C 0.54790(10) 0.53730(18) 0.56429(7) 0.0566(8) Uani 1 1 d . . . . .
C99 C 0.54538(13) 0.4449(2) 0.56239(9) 0.0808(12) Uani 1 1 d . . . . .
H99A H 0.5729 0.4227 0.5683 0.121 Uiso 1 1 calc GR . . . .
H99B H 0.5289 0.4287 0.5407 0.121 Uiso 1 1 calc GR . . . .
H99C H 0.5328 0.4250 0.5770 0.121 Uiso 1 1 calc GR . . . .
C100 C 0.50497(13) 0.5733(3) 0.55585(10) 0.1035(17) Uani 1 1 d . . . . .
H10D H 0.4924 0.5523 0.5703 0.155 Uiso 1 1 calc GR . . . .
H10E H 0.4881 0.5591 0.5340 0.155 Uiso 1 1 calc GR . . . .
H10F H 0.5071 0.6314 0.5579 0.155 Uiso 1 1 calc GR . . . .
C101 C 0.56806(17) 0.5680(3) 0.54131(8) 0.1035(17) Uani 1 1 d . . . . .
H10G H 0.5695 0.6263 0.5423 0.155 Uiso 1 1 calc GR . . . .
H10H H 0.5518 0.5512 0.5197 0.155 Uiso 1 1 calc GR . . . .
H10I H 0.5957 0.5460 0.5475 0.155 Uiso 1 1 calc GR . . . .
C13 C 0.3786(2) 0.2101(4) 0.6788(2) 0.135(4) Uani 0.702(8) 1 d D U P D 1
H13A H 0.3920 0.1591 0.6786 0.202 Uiso 0.702(8) 1 calc R . P D 1
H13B H 0.3614 0.2050 0.6916 0.202 Uiso 0.702(8) 1 calc R . P D 1
H13C H 0.3616 0.2249 0.6571 0.202 Uiso 0.702(8) 1 calc R . P D 1
C15 C 0.3904(2) 0.3548(3) 0.6937(2) 0.114(3) Uani 0.702(8) 1 d D U P D 1
H15A H 0.4114 0.3954 0.7030 0.171 Uiso 0.702(8) 1 calc R . P D 1
H15B H 0.3735 0.3702 0.6720 0.171 Uiso 0.702(8) 1 calc R . P D 1
H15C H 0.3733 0.3502 0.7065 0.171 Uiso 0.702(8) 1 calc R . P D 1
C17 C 0.4382(2) 0.2513(6) 0.72714(13) 0.158(4) Uani 0.702(8) 1 d D U P D 1
H17A H 0.4588 0.2927 0.7361 0.237 Uiso 0.702(8) 1 calc R . P D 1
H17B H 0.4214 0.2457 0.7402 0.237 Uiso 0.702(8) 1 calc R . P D 1
H17C H 0.4518 0.2005 0.7268 0.237 Uiso 0.702(8) 1 calc R . P D 1
C21 C 0.3746(3) 0.2815(5) 0.5538(2) 0.169(5) Uani 0.709(7) 1 d D U P E 1
H21A H 0.3629 0.2677 0.5698 0.253 Uiso 0.709(7) 1 calc R . P E 1
H21B H 0.3526 0.2966 0.5341 0.253 Uiso 0.709(7) 1 calc R . P E 1
H21C H 0.3892 0.2354 0.5500 0.253 Uiso 0.709(7) 1 calc R . P E 1
C23 C 0.4230(2) 0.3745(6) 0.54145(14) 0.137(4) Uani 0.709(7) 1 d D U P E 1
H23A H 0.4418 0.4193 0.5496 0.206 Uiso 0.709(7) 1 calc R . P E 1
H23B H 0.4379 0.3290 0.5375 0.206 Uiso 0.709(7) 1 calc R . P E 1
H23C H 0.4013 0.3902 0.5216 0.206 Uiso 0.709(7) 1 calc R . P E 1
C25 C 0.3807(3) 0.4215(6) 0.57254(18) 0.151(4) Uani 0.709(7) 1 d D U P E 1
H25A H 0.3689 0.4055 0.5882 0.227 Uiso 0.709(7) 1 calc R . P E 1
H25B H 0.3993 0.4664 0.5809 0.227 Uiso 0.709(7) 1 calc R . P E 1
H25C H 0.3588 0.4375 0.5529 0.227 Uiso 0.709(7) 1 calc R . P E 1
C29 C 0.41118(18) -0.0885(3) 0.58026(15) 0.131(3) Uani 0.839(6) 1 d D U P F 1
H29A H 0.4082 -0.0654 0.5597 0.197 Uiso 0.839(6) 1 calc R . P F 1
H29B H 0.4374 -0.1162 0.5891 0.197 Uiso 0.839(6) 1 calc R . P F 1
H29C H 0.3890 -0.1264 0.5775 0.197 Uiso 0.839(6) 1 calc R . P F 1
C31 C 0.36961(14) 0.0256(3) 0.58891(17) 0.136(3) Uani 0.839(6) 1 d D U P F 1
H31A H 0.3673 0.0470 0.5682 0.204 Uiso 0.839(6) 1 calc R . P F 1
H31B H 0.3464 -0.0095 0.5863 0.204 Uiso 0.839(6) 1 calc R . P F 1
H31C H 0.3697 0.0695 0.6032 0.204 Uiso 0.839(6) 1 calc R . P F 1
C33 C 0.4140(2) -0.0565(4) 0.63551(13) 0.157(4) Uani 0.839(6) 1 d D U P F 1
H33A H 0.4395 -0.0865 0.6441 0.235 Uiso 0.839(6) 1 calc R . P F 1
H33B H 0.4143 -0.0129 0.6500 0.235 Uiso 0.839(6) 1 calc R . P F 1
H33C H 0.3910 -0.0919 0.6332 0.235 Uiso 0.839(6) 1 calc R . P F 1
C38 C 0.52552(19) 0.0023(5) 0.72176(18) 0.119(2) Uani 0.634(6) 1 d D U P G 1
H38A H 0.5063 0.0458 0.7201 0.178 Uiso 0.634(6) 1 calc R . P G 1
H38B H 0.5110 -0.0424 0.7085 0.178 Uiso 0.634(6) 1 calc R . P G 1
H38C H 0.5377 -0.0151 0.7439 0.178 Uiso 0.634(6) 1 calc R . P G 1
C40 C 0.5824(2) 0.0984(4) 0.73283(17) 0.124(2) Uani 0.634(6) 1 d D U P G 1
H40A H 0.5638 0.1427 0.7315 0.186 Uiso 0.634(6) 1 calc R . P G 1
H40B H 0.5935 0.0784 0.7546 0.186 Uiso 0.634(6) 1 calc R . P G 1
H40C H 0.6048 0.1169 0.7266 0.186 Uiso 0.634(6) 1 calc R . P G 1
C42 C 0.5892(2) -0.0367(4) 0.71314(17) 0.119(2) Uani 0.634(6) 1 d D U P G 1
H42A H 0.6107 -0.0183 0.7059 0.178 Uiso 0.634(6) 1 calc R . P G 1
H42B H 0.6013 -0.0541 0.7353 0.178 Uiso 0.634(6) 1 calc R . P G 1
H42C H 0.5746 -0.0814 0.6999 0.178 Uiso 0.634(6) 1 calc R . P G 1
C45 C 0.6130(3) -0.2228(7) 0.5996(3) 0.079(3) Uani 0.274(9) 1 d D U P H 1
H45A H 0.6380 -0.1924 0.6106 0.118 Uiso 0.274(9) 1 calc R . P H 1
H45B H 0.6167 -0.2779 0.6072 0.118 Uiso 0.274(9) 1 calc R . P H 1
H45C H 0.6073 -0.2221 0.5767 0.118 Uiso 0.274(9) 1 calc R . P H 1
C47 C 0.5377(2) -0.2319(6) 0.5891(3) 0.070(3) Uani 0.274(9) 1 d D U P H 1
H47A H 0.5151 -0.2072 0.5934 0.105 Uiso 0.274(9) 1 calc R . P H 1
H47B H 0.5318 -0.2313 0.5662 0.105 Uiso 0.274(9) 1 calc DR . P H 1
H47C H 0.5412 -0.2870 0.5967 0.105 Uiso 0.274(9) 1 calc R . P H 1
C49 C 0.5861(4) -0.1845(7) 0.64206(11) 0.074(3) Uani 0.274(9) 1 d D U P H 1
H49A H 0.5631 -0.1603 0.6461 0.111 Uiso 0.274(9) 1 calc R . P H 1
H49B H 0.5900 -0.2393 0.6501 0.111 Uiso 0.274(9) 1 calc R . P H 1
H49C H 0.6109 -0.1536 0.6529 0.111 Uiso 0.274(9) 1 calc R . P H 1
C78 C 0.7406(3) 0.6948(4) 0.61556(17) 0.128(2) Uani 0.663(6) 1 d D U P I 1
H78A H 0.7172 0.7110 0.6210 0.192 Uiso 0.663(6) 1 calc R . P I 1
H78B H 0.7628 0.6768 0.6348 0.192 Uiso 0.663(6) 1 calc R . P I 1
H78C H 0.7500 0.7401 0.6064 0.192 Uiso 0.663(6) 1 calc R . P I 1
C80 C 0.6925(2) 0.6536(4) 0.56129(17) 0.136(2) Uani 0.663(6) 1 d D U P I 1
H80A H 0.6694 0.6703 0.5671 0.203 Uiso 0.663(6) 1 calc R . P I 1
H80B H 0.7014 0.6985 0.5516 0.203 Uiso 0.663(6) 1 calc R . P I 1
H80C H 0.6840 0.6095 0.5461 0.203 Uiso 0.663(6) 1 calc R . P I 1
C82 C 0.7643(2) 0.5999(4) 0.5825(2) 0.126(2) Uani 0.663(6) 1 d D U P I 1
H82A H 0.7748 0.6457 0.5744 0.189 Uiso 0.663(6) 1 calc R . P I 1
H82B H 0.7859 0.5786 0.6013 0.189 Uiso 0.663(6) 1 calc R . P I 1
H82C H 0.7554 0.5586 0.5661 0.189 Uiso 0.663(6) 1 calc R . P I 1
C86 C 0.7878(2) 0.4748(4) 0.7207(2) 0.162(3) Uani 0.647(5) 1 d D U P J 2
H86A H 0.7666 0.5087 0.7234 0.242 Uiso 0.647(5) 1 calc R . P J 2
H86B H 0.8085 0.4625 0.7414 0.242 Uiso 0.647(5) 1 calc R . P J 2
H86C H 0.8005 0.5027 0.7077 0.242 Uiso 0.647(5) 1 calc R . P J 2
C88 C 0.8013(2) 0.3443(5) 0.69979(18) 0.157(3) Uani 0.647(5) 1 d D U P J 2
H88A H 0.8225 0.3333 0.7205 0.236 Uiso 0.647(5) 1 calc R . P J 2
H88B H 0.7891 0.2940 0.6898 0.236 Uiso 0.647(5) 1 calc R . P J 2
H88C H 0.8135 0.3716 0.6863 0.236 Uiso 0.647(5) 1 calc R . P J 2
C90 C 0.7485(2) 0.3543(6) 0.7247(2) 0.165(3) Uani 0.647(5) 1 d D U P J 2
H90A H 0.7274 0.3885 0.7274 0.248 Uiso 0.647(5) 1 calc R . P J 2
H90B H 0.7361 0.3045 0.7143 0.248 Uiso 0.647(5) 1 calc R . P J 2
H90C H 0.7693 0.3425 0.7455 0.248 Uiso 0.647(5) 1 calc R . P J 2
C14 C 0.3707(3) 0.3011(11) 0.6676(3) 0.141(7) Uani 0.298(8) 1 d D U P D 2
H14A H 0.3643 0.2664 0.6490 0.211 Uiso 0.298(8) 1 calc R . P D 2
H14B H 0.3487 0.2979 0.6759 0.211 Uiso 0.298(8) 1 calc R . P D 2
H14C H 0.3734 0.3562 0.6614 0.211 Uiso 0.298(8) 1 calc R . P D 2
C16 C 0.4213(6) 0.3282(8) 0.7224(3) 0.127(7) Uani 0.298(8) 1 d D U P D 2
H16A H 0.4234 0.3835 0.7163 0.191 Uiso 0.298(8) 1 calc R . P D 2
H16B H 0.3997 0.3240 0.7312 0.191 Uiso 0.298(8) 1 calc R . P D 2
H16C H 0.4473 0.3114 0.7384 0.191 Uiso 0.298(8) 1 calc R . P D 2
C18 C 0.4074(5) 0.1875(4) 0.7023(4) 0.101(5) Uani 0.298(8) 1 d D U P D 2
H18A H 0.4008 0.1537 0.6835 0.152 Uiso 0.298(8) 1 calc R . P D 2
H18B H 0.4334 0.1703 0.7183 0.152 Uiso 0.298(8) 1 calc R . P D 2
H18C H 0.3858 0.1829 0.7111 0.152 Uiso 0.298(8) 1 calc R . P D 2
C22 C 0.4003(6) 0.2904(8) 0.5397(2) 0.103(4) Uani 0.291(7) 1 d D U P E 2
H22A H 0.3973 0.2370 0.5473 0.155 Uiso 0.291(7) 1 calc R . P E 2
H22B H 0.3762 0.3031 0.5209 0.155 Uiso 0.291(7) 1 calc R . P E 2
H22C H 0.4247 0.2923 0.5343 0.155 Uiso 0.291(7) 1 calc R . P E 2
C24 C 0.4089(5) 0.4358(5) 0.5548(4) 0.112(5) Uani 0.291(7) 1 d D U P E 2
H24A H 0.4330 0.4381 0.5488 0.168 Uiso 0.291(7) 1 calc R . P E 2
H24B H 0.3845 0.4499 0.5365 0.168 Uiso 0.291(7) 1 calc R . P E 2
H24C H 0.4122 0.4735 0.5721 0.168 Uiso 0.291(7) 1 calc R . P E 2
C26 C 0.3668(3) 0.3456(12) 0.5755(4) 0.102(4) Uani 0.291(7) 1 d D U P E 2
H26A H 0.3645 0.2911 0.5824 0.153 Uiso 0.291(7) 1 calc R . P E 2
H26B H 0.3699 0.3827 0.5929 0.153 Uiso 0.291(7) 1 calc R . P E 2
H26C H 0.3422 0.3591 0.5573 0.153 Uiso 0.291(7) 1 calc R . P E 2
C30 C 0.3878(6) -0.0235(14) 0.56679(12) 0.105(5) Uani 0.161(6) 1 d D U P F 2
H30A H 0.3767 0.0294 0.5593 0.158 Uiso 0.161(6) 1 calc R . P F 2
H30B H 0.4074 -0.0384 0.5569 0.158 Uiso 0.161(6) 1 calc R . P F 2
H30C H 0.3656 -0.0624 0.5610 0.158 Uiso 0.161(6) 1 calc R . P F 2
C32 C 0.3801(5) 0.0056(12) 0.6190(5) 0.092(5) Uani 0.161(6) 1 d D U P F 2
H32A H 0.3944 0.0062 0.6421 0.138 Uiso 0.161(6) 1 calc R . P F 2
H32B H 0.3702 0.0593 0.6117 0.138 Uiso 0.161(6) 1 calc R . P F 2
H32C H 0.3569 -0.0311 0.6136 0.138 Uiso 0.161(6) 1 calc R . P F 2
C34 C 0.4272(5) -0.1043(6) 0.6154(6) 0.095(5) Uani 0.161(6) 1 d D U P F 2
H34A H 0.4409 -0.1022 0.6385 0.142 Uiso 0.161(6) 1 calc R . P F 2
H34B H 0.4051 -0.1436 0.6098 0.142 Uiso 0.161(6) 1 calc R . P F 2
H34C H 0.4469 -0.1196 0.6057 0.142 Uiso 0.161(6) 1 calc R . P F 2
C37 C 0.5359(4) -0.0478(5) 0.7055(3) 0.113(3) Uani 0.366(6) 1 d D U P G 2
H37A H 0.5065 -0.0373 0.6972 0.170 Uiso 0.366(6) 1 calc GR . P G 2
H37B H 0.5434 -0.0761 0.7257 0.170 Uiso 0.366(6) 1 calc GR . P G 2
H37C H 0.5429 -0.0806 0.6903 0.170 Uiso 0.366(6) 1 calc GR . P G 2
C39 C 0.5541(4) 0.0749(7) 0.7385(2) 0.125(3) Uani 0.366(6) 1 d D U P G 2
H39A H 0.5252 0.0871 0.7334 0.187 Uiso 0.366(6) 1 calc R . P G 2
H39B H 0.5640 0.0410 0.7574 0.187 Uiso 0.366(6) 1 calc R . P G 2
H39C H 0.5698 0.1245 0.7425 0.187 Uiso 0.366(6) 1 calc R . P G 2
C41 C 0.60444(19) 0.0125(8) 0.7186(3) 0.113(3) Uani 0.366(6) 1 d D U P G 2
H41A H 0.6079 -0.0155 0.7007 0.170 Uiso 0.366(6) 1 calc R . P G 2
H41B H 0.6201 0.0622 0.7227 0.170 Uiso 0.366(6) 1 calc R . P G 2
H41C H 0.6143 -0.0213 0.7375 0.170 Uiso 0.366(6) 1 calc R . P G 2
C46 C 0.5904(2) -0.2268(3) 0.58124(15) 0.088(2) Uani 0.726(9) 1 d D U P H 2
H46A H 0.5687 -0.2221 0.5603 0.132 Uiso 0.726(9) 1 calc R . P H 2
H46B H 0.6153 -0.2017 0.5807 0.132 Uiso 0.726(9) 1 calc R . P H 2
H46C H 0.5957 -0.2832 0.5868 0.132 Uiso 0.726(9) 1 calc R . P H 2
C48 C 0.53723(17) -0.2219(3) 0.6061(2) 0.109(3) Uani 0.726(9) 1 d D U P H 2
H48A H 0.5161 -0.2169 0.5849 0.163 Uiso 0.726(9) 1 calc R . P H 2
H48B H 0.5416 -0.2783 0.6118 0.163 Uiso 0.726(9) 1 calc R . P H 2
H48C H 0.5284 -0.1941 0.6215 0.163 Uiso 0.726(9) 1 calc R . P H 2
C50 C 0.6109(2) -0.1919(4) 0.63906(12) 0.159(4) Uani 0.726(9) 1 d D U P H 2
H50A H 0.6361 -0.1680 0.6386 0.238 Uiso 0.726(9) 1 calc R . P H 2
H50B H 0.6025 -0.1638 0.6546 0.238 Uiso 0.726(9) 1 calc R . P H 2
H50C H 0.6157 -0.2481 0.6450 0.238 Uiso 0.726(9) 1 calc R . P H 2
C79 C 0.7131(4) 0.7082(4) 0.5980(4) 0.128(2) Uani 0.337(6) 1 d D U P I 2
H79A H 0.7183 0.7130 0.6206 0.192 Uiso 0.337(6) 1 calc R . P I 2
H79B H 0.7279 0.7502 0.5916 0.192 Uiso 0.337(6) 1 calc R . P I 2
H79C H 0.6838 0.7135 0.5858 0.192 Uiso 0.337(6) 1 calc R . P I 2
C81 C 0.7202(5) 0.6174(8) 0.55572(17) 0.132(2) Uani 0.337(6) 1 d D U P I 2
H81A H 0.7297 0.5650 0.5518 0.198 Uiso 0.337(6) 1 calc R . P I 2
H81B H 0.6909 0.6224 0.5435 0.198 Uiso 0.337(6) 1 calc R . P I 2
H81C H 0.7350 0.6591 0.5492 0.198 Uiso 0.337(6) 1 calc R . P I 2
C83 C 0.77374(19) 0.6160(8) 0.6109(3) 0.129(2) Uani 0.337(6) 1 d D U P I 2
H83A H 0.7828 0.5637 0.6065 0.194 Uiso 0.337(6) 1 calc R . P I 2
H83B H 0.7892 0.6578 0.6052 0.194 Uiso 0.337(6) 1 calc R . P I 2
H83C H 0.7783 0.6200 0.6335 0.194 Uiso 0.337(6) 1 calc R . P I 2
C87 C 0.8048(3) 0.4374(9) 0.6993(3) 0.162(3) Uani 0.353(5) 1 d D U P J 1
H87A H 0.8064 0.4198 0.6792 0.242 Uiso 0.353(5) 1 calc R . P J 1
H87B H 0.8014 0.4953 0.6990 0.242 Uiso 0.353(5) 1 calc R . P J 1
H87C H 0.8300 0.4226 0.7168 0.242 Uiso 0.353(5) 1 calc R . P J 1
C89 C 0.7740(4) 0.3067(4) 0.7047(3) 0.160(3) Uani 0.353(5) 1 d D U P J 1
H89A H 0.7756 0.2891 0.6846 0.240 Uiso 0.353(5) 1 calc R . P J 1
H89B H 0.7993 0.2923 0.7221 0.240 Uiso 0.353(5) 1 calc R . P J 1
H89C H 0.7509 0.2808 0.7079 0.240 Uiso 0.353(5) 1 calc R . P J 1
C91 C 0.7660(4) 0.4247(9) 0.7356(2) 0.159(3) Uani 0.353(5) 1 d D U P J 1
H91A H 0.7903 0.4067 0.7531 0.239 Uiso 0.353(5) 1 calc R . P J 1
H91B H 0.7645 0.4830 0.7359 0.239 Uiso 0.353(5) 1 calc R . P J 1
H91C H 0.7416 0.4021 0.7380 0.239 Uiso 0.353(5) 1 calc R . P J 1
S1 S 0.6509(10) 0.2371(18) 0.6830(8) 0.208(8) Uani 0.123(6) 1 d D U P K 1
O3 O 0.6851(11) 0.2868(19) 0.6919(9) 0.169(14) Uani 0.123(6) 1 d D U P K 1
O4 O 0.6509(13) 0.177(2) 0.7057(11) 0.191(14) Uani 0.123(6) 1 d D U P K 1
O1 O 0.6532(11) 0.176(2) 0.6727(9) 0.202(13) Uani 0.162(8) 1 d D U P L 2
O2 O 0.6085(11) 0.269(2) 0.6843(9) 0.205(14) Uani 0.162(8) 1 d D U P L 2
O6 O 0.5985(7) 0.2748(10) 0.6323(6) 0.125(10) Uani 0.182(8) 1 d D U P M 3
O74 O 0.6139(13) 0.198(2) 0.6801(7) 0.219(12) Uani 0.182(8) 1 d D U P M 3
S4 S 0.6252(9) 0.2592(16) 0.6632(6) 0.178(8) Uani 0.182(8) 1 d D U P M 3
S1A S 0.6212(10) 0.2359(14) 0.6597(6) 0.159(7) Uani 0.162(8) 1 d D U P L 2
C5A C 0.4904(2) 0.7094(4) 0.6799(2) 0.0950(17) Uani 0.630(8) 1 d D U P A 2
H5AA H 0.5120 0.7167 0.6713 0.143 Uiso 0.630(8) 1 calc R . P A 2
H5AB H 0.4724 0.7559 0.6746 0.143 Uiso 0.630(8) 1 calc R . P A 2
H5AC H 0.5026 0.7034 0.7030 0.143 Uiso 0.630(8) 1 calc R . P A 2
C4A C 0.4472(3) 0.6563(5) 0.62724(19) 0.0901(18) Uani 0.630(8) 1 d D U P A 2
H4AA H 0.4697 0.6685 0.6202 0.135 Uiso 0.630(8) 1 calc R . P A 2
H4AB H 0.4317 0.6108 0.6152 0.135 Uiso 0.630(8) 1 calc R . P A 2
H4AC H 0.4292 0.7027 0.6237 0.135 Uiso 0.630(8) 1 calc R . P A 2
C3A C 0.4315(4) 0.6154(8) 0.6762(3) 0.090(2) Uani 0.630(8) 1 d D U P A 2
H3AA H 0.4156 0.6638 0.6754 0.134 Uiso 0.630(8) 1 calc R . P A 2
H3AB H 0.4138 0.5749 0.6623 0.134 Uiso 0.630(8) 1 calc R . P A 2
H3AC H 0.4426 0.5953 0.6980 0.134 Uiso 0.630(8) 1 calc R . P A 2
C8A C 0.5882(9) 0.3105(10) 0.7568(6) 0.102(5) Uani 0.204(6) 1 d D U P B 2
H8AA H 0.5598 0.2947 0.7452 0.153 Uiso 0.204(6) 1 calc R . P B 2
H8AB H 0.6061 0.2819 0.7481 0.153 Uiso 0.204(6) 1 calc R . P B 2
H8AC H 0.5958 0.2973 0.7793 0.153 Uiso 0.204(6) 1 calc R . P B 2
C10A C 0.6335(6) 0.4348(18) 0.7690(5) 0.094(5) Uani 0.204(6) 1 d D U P B 2
H10J H 0.6323 0.4922 0.7649 0.142 Uiso 0.204(6) 1 calc R . P B 2
H10K H 0.6426 0.4254 0.7919 0.142 Uiso 0.204(6) 1 calc R . P B 2
H10L H 0.6528 0.4100 0.7608 0.142 Uiso 0.204(6) 1 calc R . P B 2
C9A C 0.5638(7) 0.4271(19) 0.7695(6) 0.112(5) Uani 0.204(6) 1 d D U P B 2
H9AA H 0.5368 0.4035 0.7588 0.167 Uiso 0.204(6) 1 calc R . P B 2
H9AB H 0.5746 0.4101 0.7917 0.167 Uiso 0.204(6) 1 calc R . P B 2
H9AC H 0.5616 0.4853 0.7685 0.167 Uiso 0.204(6) 1 calc R . P B 2
C63A C 0.7598(5) -0.0191(12) 0.6587(4) 0.106(3) Uani 0.328(9) 1 d D U P C 2
H63D H 0.7694 0.0237 0.6485 0.158 Uiso 0.328(9) 1 calc R . P C 2
H63E H 0.7822 -0.0371 0.6777 0.158 Uiso 0.328(9) 1 calc R . P C 2
H63F H 0.7501 -0.0638 0.6439 0.158 Uiso 0.328(9) 1 calc R . P C 2
C65A C 0.7452(5) 0.0828(9) 0.6931(4) 0.092(3) Uani 0.328(9) 1 d D U P C 2
H65D H 0.7579 0.1211 0.6832 0.138 Uiso 0.328(9) 1 calc R . P C 2
H65E H 0.7245 0.1099 0.6991 0.138 Uiso 0.328(9) 1 calc R . P C 2
H65F H 0.7661 0.0600 0.7120 0.138 Uiso 0.328(9) 1 calc R . P C 2
C64A C 0.7054(6) -0.0435(10) 0.6839(5) 0.097(3) Uani 0.328(9) 1 d D U P C 2
H64D H 0.7267 -0.0667 0.7025 0.145 Uiso 0.328(9) 1 calc R . P C 2
H64E H 0.6856 -0.0151 0.6906 0.145 Uiso 0.328(9) 1 calc R . P C 2
H64F H 0.6915 -0.0860 0.6691 0.145 Uiso 0.328(9) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9162(14) . ?
Cr1 F8 1.9224(14) . ?
Cr1 O7 1.9465(19) . ?
Cr1 O9 1.9622(19) . ?
Cr1 O36 1.9566(18) . ?
Cr1 O38 1.9660(19) . ?
Cr2 F1 1.9084(15) . ?
Cr2 F2 1.9078(14) . ?
Cr2 O8 1.955(2) . ?
Cr2 O10 1.959(2) . ?
Cr2 O11 1.958(2) . ?
Cr2 O13 1.966(2) . ?
Cr3 F2 1.9088(14) . ?
Cr3 F3 1.9119(16) . ?
Cr3 O12 1.960(2) . ?
Cr3 O14 1.954(2) . ?
Cr3 O15 1.951(2) . ?
Cr3 O17 1.952(2) . ?
Cr4 F3 1.9195(14) . ?
Cr4 F4 1.9207(15) . ?
Cr4 O16 1.952(2) . ?
Cr4 O18 1.957(2) . ?
Cr4 O19 1.949(2) . ?
Cr4 O21 1.951(2) . ?
Cr5 F4 1.9259(15) . ?
Cr5 F5 1.9137(14) . ?
Cr5 O20 1.952(2) . ?
Cr5 O22 1.9514(19) . ?
Cr5 O23 1.966(2) . ?
Cr5 O25 1.9612(19) . ?
Cr6 F5 1.9099(15) . ?
Cr6 F6 1.9094(15) . ?
Cr6 O24 1.958(2) . ?
Cr6 O26 1.953(2) . ?
Cr6 O27 1.956(2) . ?
Cr6 O29 1.9663(19) . ?
Cr7 F6 1.9133(15) . ?
Cr7 F7 1.9053(14) . ?
Cr7 O28 1.957(2) . ?
Cr7 O30 1.9550(19) . ?
Cr7 O31 1.959(2) . ?
Cr7 O33 1.956(2) . ?
Cr8 F7 1.9142(14) . ?
Cr8 F8 1.9234(15) . ?
Cr8 O32 1.957(2) . ?
Cr8 O34 1.9582(19) . ?
Cr8 O35 1.9532(19) . ?
Cr8 O37 1.9561(18) . ?
O7 C1 1.248(3) . ?
O8 C1 1.252(3) . ?
O9 C6 1.254(3) . ?
O10 C6 1.257(3) . ?
O11 C11 1.245(4) . ?
O12 C11 1.234(4) . ?
O13 C19 1.244(3) . ?
O14 C19 1.251(4) . ?
O15 C27 1.239(4) . ?
O16 C27 1.226(4) . ?
O17 C35 1.250(4) . ?
O18 C35 1.247(4) . ?
O19 C43 1.247(4) . ?
O20 C43 1.250(4) . ?
O21 C51 1.252(4) . ?
O22 C51 1.249(4) . ?
O23 C56 1.248(4) . ?
O24 C56 1.249(4) . ?
O25 C61 1.251(4) . ?
O26 C61 1.259(4) . ?
O27 C66 1.250(4) . ?
O28 C66 1.256(3) . ?
O29 C71 1.253(3) . ?
O30 C71 1.262(3) . ?
O31 C76 1.256(3) . ?
O32 C76 1.248(4) . ?
O33 C84 1.253(4) . ?
O34 C84 1.256(4) . ?
O35 C92 1.258(3) . ?
O36 C92 1.255(3) . ?
O37 C97 1.256(3) . ?
O38 C97 1.258(3) . ?
C1 C2 1.526(4) . ?
C2 C3 1.558(12) . ?
C2 C4 1.453(12) . ?
C2 C5 1.606(12) . ?
C2 C5A 1.528(7) . ?
C2 C4A 1.630(8) . ?
C2 C3A 1.472(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.523(4) . ?
C7 C8 1.515(7) . ?
C7 C9 1.511(7) . ?
C7 C10 1.519(7) . ?
C7 C8A 1.507(16) . ?
C7 C10A 1.462(16) . ?
C7 C9A 1.512(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.519(3) . ?
C12 C13 1.516(3) . ?
C12 C15 1.520(3) . ?
C12 C17 1.521(3) . ?
C12 C14 1.519(3) . ?
C12 C16 1.517(3) . ?
C12 C18 1.518(3) . ?
C19 C20 1.518(3) . ?
C20 C21 1.517(3) . ?
C20 C23 1.516(3) . ?
C20 C25 1.517(3) . ?
C20 C22 1.517(3) . ?
C20 C24 1.516(3) . ?
C20 C26 1.516(3) . ?
C27 C28 1.521(3) . ?
C28 C29 1.521(3) . ?
C28 C31 1.520(3) . ?
C28 C33 1.520(3) . ?
C28 C30 1.521(3) . ?
C28 C32 1.521(3) . ?
C28 C34 1.521(3) . ?
C35 C36 1.516(3) . ?
C36 C38 1.516(3) . ?
C36 C40 1.520(3) . ?
C36 C42 1.514(3) . ?
C36 C37 1.519(3) . ?
C36 C39 1.513(3) . ?
C36 C41 1.516(3) . ?
C43 C44 1.523(2) . ?
C44 C45 1.520(3) . ?
C44 C47 1.522(3) . ?
C44 C49 1.523(3) . ?
C44 C46 1.524(3) . ?
C44 C48 1.520(3) . ?
C44 C50 1.518(3) . ?
C51 C52 1.520(4) . ?
C52 C53 1.526(6) . ?
C52 C54 1.520(6) . ?
C52 C55 1.540(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.525(4) . ?
C57 C58 1.513(7) . ?
C57 C59 1.514(7) . ?
C57 C60 1.471(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.530(4) . ?
C62 C63 1.551(8) . ?
C62 C64 1.561(8) . ?
C62 C65 1.472(8) . ?
C62 C63A 1.550(13) . ?
C62 C65A 1.599(13) . ?
C62 C64A 1.453(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.519(4) . ?
C67 C68 1.532(6) . ?
C67 C69 1.539(5) . ?
C67 C70 1.527(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C72 1.525(4) . ?
C72 C73 1.526(6) . ?
C72 C74 1.518(6) . ?
C72 C75 1.498(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.525(3) . ?
C77 C78 1.525(3) . ?
C77 C80 1.527(3) . ?
C77 C82 1.524(3) . ?
C77 C79 1.524(3) . ?
C77 C81 1.524(3) . ?
C77 C83 1.525(3) . ?
C84 C85 1.516(3) . ?
C85 C86 1.518(4) . ?
C85 C88 1.515(3) . ?
C85 C90 1.518(4) . ?
C85 C87 1.518(4) . ?
C85 C89 1.517(4) . ?
C85 C91 1.516(4) . ?
C92 C93 1.526(4) . ?
C93 C94 1.521(5) . ?
C93 C95 1.523(5) . ?
C93 C96 1.523(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 H96C 0.9700 . ?
C97 C98 1.526(4) . ?
C98 C99 1.539(4) . ?
C98 C100 1.525(5) . ?
C98 C101 1.531(6) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 H99C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 H10H 0.9700 . ?
C101 H10I 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
S1 O3 1.385(18) . ?
S1 O4 1.423(19) . ?
O1 S1A 1.449(19) . ?
O2 S1A 1.435(19) . ?
O6 S4 1.381(18) . ?
O74 S4 1.406(19) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10A H10J 0.9700 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C63A H63D 0.9700 . ?
C63A H63E 0.9700 . ?
C63A H63F 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C64A H64D 0.9700 . ?
C64A H64E 0.9700 . ?
C64A H64F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.65(6) . . ?
F1 Cr1 O7 92.76(7) . . ?
F1 Cr1 O9 90.23(7) . . ?
F1 Cr1 O36 177.34(8) . . ?
F1 Cr1 O38 85.26(7) . . ?
F8 Cr1 O7 175.84(8) . . ?
F8 Cr1 O9 90.07(8) . . ?
F8 Cr1 O36 90.19(7) . . ?
F8 Cr1 O38 89.94(7) . . ?
O7 Cr1 O9 92.29(9) . . ?
O7 Cr1 O36 86.50(8) . . ?
O7 Cr1 O38 87.97(9) . . ?
O9 Cr1 O38 175.50(8) . . ?
O36 Cr1 O9 87.25(8) . . ?
O36 Cr1 O38 97.25(8) . . ?
F1 Cr2 O8 92.05(8) . . ?
F1 Cr2 O10 90.80(7) . . ?
F1 Cr2 O11 178.40(8) . . ?
F1 Cr2 O13 90.57(8) . . ?
F2 Cr2 F1 88.99(6) . . ?
F2 Cr2 O8 178.60(9) . . ?
F2 Cr2 O10 89.28(8) . . ?
F2 Cr2 O11 92.18(8) . . ?
F2 Cr2 O13 91.63(8) . . ?
O8 Cr2 O10 91.64(10) . . ?
O8 Cr2 O11 86.81(10) . . ?
O8 Cr2 O13 87.42(10) . . ?
O10 Cr2 O13 178.36(10) . . ?
O11 Cr2 O10 88.12(10) . . ?
O11 Cr2 O13 90.49(11) . . ?
F2 Cr3 F3 90.40(6) . . ?
F2 Cr3 O12 91.04(8) . . ?
F2 Cr3 O14 92.06(8) . . ?
F2 Cr3 O15 176.54(9) . . ?
F2 Cr3 O17 90.00(8) . . ?
F3 Cr3 O12 178.26(8) . . ?
F3 Cr3 O14 90.67(9) . . ?
F3 Cr3 O15 93.06(9) . . ?
F3 Cr3 O17 90.72(8) . . ?
O14 Cr3 O12 90.25(11) . . ?
O15 Cr3 O12 85.51(10) . . ?
O15 Cr3 O14 87.67(11) . . ?
O15 Cr3 O17 90.18(11) . . ?
O17 Cr3 O12 88.30(11) . . ?
O17 Cr3 O14 177.50(10) . . ?
F3 Cr4 F4 91.99(6) . . ?
F3 Cr4 O16 92.12(8) . . ?
F3 Cr4 O18 90.39(8) . . ?
F3 Cr4 O19 176.51(9) . . ?
F3 Cr4 O21 87.39(8) . . ?
F4 Cr4 O16 175.73(8) . . ?
F4 Cr4 O18 90.04(9) . . ?
F4 Cr4 O19 90.57(9) . . ?
F4 Cr4 O21 90.25(8) . . ?
O16 Cr4 O18 91.13(11) . . ?
O19 Cr4 O16 85.38(10) . . ?
O19 Cr4 O18 87.24(10) . . ?
O19 Cr4 O21 94.98(10) . . ?
O21 Cr4 O16 88.75(10) . . ?
O21 Cr4 O18 177.77(10) . . ?
F4 Cr5 O20 92.01(8) . . ?
F4 Cr5 O22 90.13(8) . . ?
F4 Cr5 O23 177.91(8) . . ?
F4 Cr5 O25 90.41(8) . . ?
F5 Cr5 F4 89.83(6) . . ?
F5 Cr5 O20 177.42(8) . . ?
F5 Cr5 O22 87.40(7) . . ?
F5 Cr5 O23 91.83(8) . . ?
F5 Cr5 O25 91.20(7) . . ?
O20 Cr5 O23 86.36(9) . . ?
O20 Cr5 O25 86.99(9) . . ?
O22 Cr5 O20 94.39(9) . . ?
O22 Cr5 O23 88.68(9) . . ?
O22 Cr5 O25 178.50(9) . . ?
O25 Cr5 O23 90.82(9) . . ?
F5 Cr6 O24 93.24(8) . . ?
F5 Cr6 O26 91.44(8) . . ?
F5 Cr6 O27 179.49(9) . . ?
F5 Cr6 O29 89.37(8) . . ?
F6 Cr6 F5 89.72(6) . . ?
F6 Cr6 O24 177.04(8) . . ?
F6 Cr6 O26 90.23(8) . . ?
F6 Cr6 O27 90.04(8) . . ?
F6 Cr6 O29 92.37(7) . . ?
O24 Cr6 O29 87.73(9) . . ?
O26 Cr6 O24 89.63(9) . . ?
O26 Cr6 O27 88.12(9) . . ?
O26 Cr6 O29 177.28(9) . . ?
O27 Cr6 O24 87.00(9) . . ?
O27 Cr6 O29 91.09(9) . . ?
F6 Cr7 O28 92.43(7) . . ?
F6 Cr7 O30 90.90(8) . . ?
F6 Cr7 O31 178.46(8) . . ?
F6 Cr7 O33 89.34(8) . . ?
F7 Cr7 F6 89.08(6) . . ?
F7 Cr7 O28 177.85(8) . . ?
F7 Cr7 O30 90.62(7) . . ?
F7 Cr7 O31 91.78(8) . . ?
F7 Cr7 O33 91.02(7) . . ?
O28 Cr7 O31 86.74(9) . . ?
O30 Cr7 O28 90.88(9) . . ?
O30 Cr7 O31 87.82(9) . . ?
O30 Cr7 O33 178.35(9) . . ?
O33 Cr7 O28 87.48(9) . . ?
O33 Cr7 O31 91.91(9) . . ?
F7 Cr8 F8 89.31(6) . . ?
F7 Cr8 O32 93.52(8) . . ?
F7 Cr8 O34 90.29(7) . . ?
F7 Cr8 O35 177.74(8) . . ?
F7 Cr8 O37 85.31(7) . . ?
F8 Cr8 O32 176.40(8) . . ?
F8 Cr8 O34 90.40(8) . . ?
F8 Cr8 O35 90.52(7) . . ?
F8 Cr8 O37 90.49(7) . . ?
O32 Cr8 O34 91.81(10) . . ?
O35 Cr8 O32 86.73(9) . . ?
O35 Cr8 O34 87.46(9) . . ?
O35 Cr8 O37 96.94(8) . . ?
O37 Cr8 O32 87.53(9) . . ?
O37 Cr8 O34 175.50(8) . . ?
Cr2 F1 Cr1 124.86(8) . . ?
Cr2 F2 Cr3 124.57(8) . . ?
Cr3 F3 Cr4 124.35(7) . . ?
Cr4 F4 Cr5 124.42(7) . . ?
Cr6 F5 Cr5 124.11(7) . . ?
Cr6 F6 Cr7 123.58(8) . . ?
Cr7 F7 Cr8 123.86(7) . . ?
Cr1 F8 Cr8 124.85(7) . . ?
C1 O7 Cr1 134.95(18) . . ?
C1 O8 Cr2 133.8(2) . . ?
C6 O9 Cr1 133.06(18) . . ?
C6 O10 Cr2 134.8(2) . . ?
C11 O11 Cr2 134.8(2) . . ?
C11 O12 Cr3 134.8(2) . . ?
C19 O13 Cr2 133.82(19) . . ?
C19 O14 Cr3 135.83(19) . . ?
C27 O15 Cr3 134.1(2) . . ?
C27 O16 Cr4 136.25(19) . . ?
C35 O17 Cr3 135.0(2) . . ?
C35 O18 Cr4 134.0(2) . . ?
C43 O19 Cr4 134.80(19) . . ?
C43 O20 Cr5 133.59(19) . . ?
C51 O21 Cr4 133.68(18) . . ?
C51 O22 Cr5 132.90(19) . . ?
C56 O23 Cr5 131.5(2) . . ?
C56 O24 Cr6 135.3(2) . . ?
C61 O25 Cr5 136.07(18) . . ?
C61 O26 Cr6 130.85(19) . . ?
C66 O27 Cr6 129.86(19) . . ?
C66 O28 Cr7 133.8(2) . . ?
C71 O29 Cr6 135.39(19) . . ?
C71 O30 Cr7 129.00(18) . . ?
C76 O31 Cr7 131.1(2) . . ?
C76 O32 Cr8 134.19(18) . . ?
C84 O33 Cr7 134.91(19) . . ?
C84 O34 Cr8 129.7(2) . . ?
C92 O35 Cr8 133.25(17) . . ?
C92 O36 Cr1 134.11(17) . . ?
C97 O37 Cr8 130.82(17) . . ?
C97 O38 Cr1 131.00(16) . . ?
O7 C1 O8 125.6(3) . . ?
O7 C1 C2 117.3(3) . . ?
O8 C1 C2 117.1(3) . . ?
C1 C2 C3 106.4(10) . . ?
C1 C2 C5 102.9(5) . . ?
C1 C2 C5A 111.9(4) . . ?
C1 C2 C4A 100.3(4) . . ?
C3 C2 C5 106.0(10) . . ?
C4 C2 C1 115.2(6) . . ?
C4 C2 C3 110.3(13) . . ?
C4 C2 C5 115.2(8) . . ?
C5A C2 C4A 102.0(5) . . ?
C3A C2 C1 115.3(6) . . ?
C3A C2 C5A 115.4(6) . . ?
C3A C2 C4A 109.8(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 O10 125.8(3) . . ?
O9 C6 C7 116.8(3) . . ?
O10 C6 C7 117.3(3) . . ?
C8 C7 C6 112.5(4) . . ?
C8 C7 C10 113.2(5) . . ?
C9 C7 C6 108.7(4) . . ?
C9 C7 C8 108.7(5) . . ?
C9 C7 C10 106.3(6) . . ?
C10 C7 C6 107.2(4) . . ?
C8A C7 C6 108.2(10) . . ?
C8A C7 C9A 97.6(17) . . ?
C10A C7 C6 116.0(9) . . ?
C10A C7 C8A 117.5(16) . . ?
C10A C7 C9A 110.2(16) . . ?
C9A C7 C6 105.1(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 117.1(3) . . ?
O12 C11 O11 125.1(3) . . ?
O12 C11 C12 117.7(3) . . ?
C11 C12 C17 104.7(4) . . ?
C13 C12 C11 110.9(4) . . ?
C13 C12 C15 110.3(2) . . ?
C13 C12 C17 110.1(2) . . ?
C15 C12 C11 111.4(3) . . ?
C15 C12 C17 109.4(2) . . ?
C14 C12 C11 101.1(6) . . ?
C16 C12 C11 115.4(6) . . ?
C16 C12 C14 110.2(3) . . ?
C16 C12 C18 110.2(3) . . ?
C18 C12 C11 109.7(6) . . ?
C18 C12 C14 109.9(3) . . ?
O13 C19 O14 124.5(2) . . ?
O13 C19 C20 117.8(3) . . ?
O14 C19 C20 117.7(3) . . ?
C21 C20 C19 110.0(4) . . ?
C21 C20 C25 108.2(6) . . ?
C23 C20 C19 107.6(3) . . ?
C23 C20 C21 110.8(4) . . ?
C23 C20 C25 110.8(4) . . ?
C25 C20 C19 109.4(4) . . ?
C22 C20 C19 110.2(6) . . ?
C24 C20 C19 112.7(6) . . ?
C24 C20 C22 110.9(4) . . ?
C24 C20 C26 111.0(4) . . ?
C26 C20 C19 102.4(6) . . ?
C26 C20 C22 109.4(10) . . ?
O15 C27 C28 117.1(3) . . ?
O16 C27 O15 125.3(3) . . ?
O16 C27 C28 117.5(3) . . ?
C29 C28 C27 110.5(3) . . ?
C31 C28 C27 108.8(3) . . ?
C31 C28 C29 110.7(2) . . ?
C33 C28 C27 105.3(3) . . ?
C33 C28 C29 110.7(2) . . ?
C33 C28 C31 110.7(2) . . ?
C30 C28 C27 105.6(9) . . ?
C30 C28 C32 110.7(3) . . ?
C30 C28 C34 110.6(3) . . ?
C32 C28 C27 112.1(8) . . ?
C34 C28 C27 107.1(7) . . ?
C34 C28 C32 110.6(3) . . ?
O17 C35 C36 116.5(3) . . ?
O18 C35 O17 125.7(3) . . ?
O18 C35 C36 117.8(3) . . ?
C35 C36 C40 107.5(4) . . ?
C35 C36 C37 99.9(5) . . ?
C38 C36 C35 109.6(4) . . ?
C38 C36 C40 107.8(2) . . ?
C42 C36 C35 114.4(4) . . ?
C42 C36 C38 109.4(3) . . ?
C42 C36 C40 108.1(3) . . ?
C39 C36 C35 119.1(5) . . ?
C39 C36 C37 108.6(3) . . ?
C39 C36 C41 109.1(3) . . ?
C41 C36 C35 111.3(5) . . ?
C41 C36 C37 108.1(3) . . ?
O19 C43 O20 125.0(2) . . ?
O19 C43 C44 117.3(3) . . ?
O20 C43 C44 117.6(3) . . ?
C43 C44 C49 100.4(5) . . ?
C43 C44 C46 109.9(3) . . ?
C45 C44 C43 114.4(5) . . ?
C45 C44 C47 110.2(3) . . ?
C45 C44 C49 110.0(3) . . ?
C47 C44 C43 111.8(5) . . ?
C47 C44 C49 109.5(3) . . ?
C48 C44 C43 110.4(3) . . ?
C48 C44 C46 109.7(2) . . ?
C50 C44 C43 105.9(3) . . ?
C50 C44 C46 110.1(2) . . ?
C50 C44 C48 110.9(2) . . ?
O21 C51 C52 117.2(3) . . ?
O22 C51 O21 125.5(3) . . ?
O22 C51 C52 117.2(3) . . ?
C51 C52 C53 110.8(3) . . ?
C51 C52 C55 110.5(4) . . ?
C53 C52 C55 109.8(4) . . ?
C54 C52 C51 103.7(3) . . ?
C54 C52 C53 111.0(4) . . ?
C54 C52 C55 110.8(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.6(3) . . ?
O23 C56 C57 117.3(3) . . ?
O24 C56 C57 117.2(3) . . ?
C58 C57 C56 107.3(4) . . ?
C58 C57 C59 104.6(5) . . ?
C59 C57 C56 107.3(4) . . ?
C60 C57 C56 112.7(4) . . ?
C60 C57 C58 113.6(5) . . ?
C60 C57 C59 110.9(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.7(3) . . ?
O25 C61 C62 116.6(3) . . ?
O26 C61 C62 117.6(3) . . ?
C61 C62 C63 105.6(4) . . ?
C61 C62 C64 106.8(4) . . ?
C61 C62 C63A 104.3(6) . . ?
C61 C62 C65A 104.8(7) . . ?
C63 C62 C64 105.5(5) . . ?
C65 C62 C61 113.3(4) . . ?
C65 C62 C63 112.5(6) . . ?
C65 C62 C64 112.6(6) . . ?
C63A C62 C65A 103.1(9) . . ?
C64A C62 C61 117.8(8) . . ?
C64A C62 C63A 117.6(10) . . ?
C64A C62 C65A 107.7(12) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.7(3) . . ?
O27 C66 C67 115.9(3) . . ?
O28 C66 C67 118.4(3) . . ?
C66 C67 C68 107.7(3) . . ?
C66 C67 C69 110.7(3) . . ?
C66 C67 C70 108.0(3) . . ?
C68 C67 C69 110.3(4) . . ?
C70 C67 C68 109.3(4) . . ?
C70 C67 C69 110.8(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 125.1(3) . . ?
O29 C71 C72 118.2(3) . . ?
O30 C71 C72 116.6(3) . . ?
C71 C72 C73 105.5(3) . . ?
C74 C72 C71 111.3(3) . . ?
C74 C72 C73 110.0(4) . . ?
C75 C72 C71 109.6(3) . . ?
C75 C72 C73 108.7(4) . . ?
C75 C72 C74 111.6(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 116.6(3) . . ?
O32 C76 O31 125.8(3) . . ?
O32 C76 C77 117.6(3) . . ?
C76 C77 C78 110.7(4) . . ?
C76 C77 C80 104.7(4) . . ?
C76 C77 C83 100.2(5) . . ?
C78 C77 C80 109.7(2) . . ?
C82 C77 C76 111.4(4) . . ?
C82 C77 C78 110.3(2) . . ?
C82 C77 C80 109.9(2) . . ?
C79 C77 C76 113.5(6) . . ?
C79 C77 C81 110.4(3) . . ?
C79 C77 C83 110.1(3) . . ?
C81 C77 C76 112.3(5) . . ?
C81 C77 C83 110.0(3) . . ?
O33 C84 O34 126.4(3) . . ?
O33 C84 C85 116.8(3) . . ?
O34 C84 C85 116.8(3) . . ?
C84 C85 C86 108.3(4) . . ?
C84 C85 C90 106.0(5) . . ?
C84 C85 C87 101.7(6) . . ?
C84 C85 C89 107.8(6) . . ?
C88 C85 C84 114.4(4) . . ?
C88 C85 C86 109.4(3) . . ?
C88 C85 C90 109.8(3) . . ?
C90 C85 C86 108.8(3) . . ?
C89 C85 C87 109.2(3) . . ?
C91 C85 C84 118.9(6) . . ?
C91 C85 C87 109.4(3) . . ?
C91 C85 C89 109.4(3) . . ?
O35 C92 C93 116.8(2) . . ?
O36 C92 O35 125.4(2) . . ?
O36 C92 C93 117.8(3) . . ?
C94 C93 C92 104.8(2) . . ?
C94 C93 C95 110.7(3) . . ?
C94 C93 C96 109.7(3) . . ?
C95 C93 C92 111.2(3) . . ?
C96 C93 C92 110.6(3) . . ?
C96 C93 C95 109.7(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 124.3(2) . . ?
O37 C97 C98 117.6(3) . . ?
O38 C97 C98 118.0(3) . . ?
C97 C98 C99 103.9(2) . . ?
C97 C98 C101 111.6(3) . . ?
C100 C98 C97 111.3(3) . . ?
C100 C98 C99 110.3(3) . . ?
C100 C98 C101 110.6(4) . . ?
C101 C98 C99 109.1(3) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O3 S1 O4 115.9(19) . . ?
O6 S4 O74 117.3(19) . . ?
O2 S1A O1 111.2(17) . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lrepw166_1_240_00
_database_code_depnum_ccdc_archive 'CCDC 1920773'
loop_
_audit_author_name
_audit_author_address
'Inigo Vitorica Yrezabal'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_lrepw166_1_240_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        190 Ang**3
RESPONSE: 
No sensible electrondensity were found in the voids
;
# end Validation Reply Form

_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.85(O2 S1)'
_chemical_formula_sum            'C80 H144 Cr8 F8 O33.69 S0.85'
_chemical_formula_weight         2240.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   34.7891(14)
_cell_length_b                   16.5631(3)
_cell_length_c                   44.6159(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.394(4)
_cell_angle_gamma                90
_cell_volume                     23936.9(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16508
_cell_measurement_temperature    240.0
_cell_measurement_theta_max      27.0670
_cell_measurement_theta_min      1.8420
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9369
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            66189
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.698
_diffrn_ambient_temperature      240.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00 109.00   1.00    9.00    --   19.90  60.00-164.00  108
  2  ω    -64.00 -12.00   1.00    9.00    --   19.90  60.00-180.00   52
  3  ω     48.00  75.00   1.00    9.00    --   19.90  60.00-180.00   27
  4  ω    -53.00  92.00   1.00    9.00    --   19.90  57.00 -60.00  145
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17842
_reflns_number_total             24468
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1586
_refine_ls_number_reflns         24468
_refine_ls_number_restraints     1164
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+23.1743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H53B-H47B_$1
 -2 with sigma of 0.001
 S1A-O1 = S1A-O2
 1.43 with sigma of 0.02
 S1-O3 = S1-O4
 1.43 with sigma of 0.02
 O74-O6
 2.4 with sigma of 0.02
 S4-O74 = S4-O6
 1.43 with sigma of 0.02
 C74A-C73A
 2.4 with sigma of 0.002
 C14-C16 \\sim C14-C18 \\sim C13-C15 \\sim C13-C17 \\sim C15-C17 \\sim C16-C18
 with sigma of 0.004
 C12-C14 \\sim C12-C13 \\sim C12-C15 \\sim C12-C16 \\sim C12-C11 \\sim C12-C18
\\sim C12-C17
 with sigma of 0.002
 C25-C23 \\sim C26-C24 \\sim C24-C22 \\sim C23-C21
 with sigma of 0.004
 C20-C25 \\sim C20-C26 \\sim C20-C24 \\sim C20-C23 \\sim C20-C22 \\sim C20-C21
\\sim C20-C19
 with sigma of 0.002
 C42-C38 \\sim C42-C40 \\sim C38-C40 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.004
 C36-C35 \\sim C36-C42 \\sim C36-C38 \\sim C36-C40 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.002
 C49-C47 \\sim C49-C45 \\sim C50-C48 \\sim C50-C46 \\sim C47-C45 \\sim C48-C46
 with sigma of 0.004
 C44-C49 \\sim C44-C50 \\sim C44-C43 \\sim C44-C47 \\sim C44-C48 \\sim C44-C46
\\sim C44-C45
 with sigma of 0.002
 C83-C79 \\sim C83-C81 \\sim C82-C78 \\sim C82-C80 \\sim C79-C81 \\sim C78-C80
 with sigma of 0.004
 C77-C83 \\sim C77-C82 \\sim C77-C79 \\sim C77-C78 \\sim C77-C76 \\sim C77-C80
\\sim C77-C81
 with sigma of 0.002
 C90-C88 \\sim C90-C86 \\sim C88-C86 \\sim C89-C91 \\sim C89-C87 \\sim C91-C87
 with sigma of 0.004
 C85-C84 \\sim C85-C90 \\sim C85-C88 \\sim C85-C86 \\sim C85-C89 \\sim C85-C91
\\sim C85-C87
 with sigma of 0.002
 C5-C2 \\sim C5A-C2 \\sim C3A-C2 \\sim C3-C2 \\sim C4-C2 \\sim C4A-C2
 with sigma of 0.02
 C58A-C57 \\sim C58-C57 \\sim C60-C57 \\sim C60A-C57 \\sim C59A-C57 \\sim
C59-C57
 with sigma of 0.02
 O4-O3 \\sim O1-O2 \\sim O74-O6
 with sigma of 0.002
 C31-C29 \\sim C31-C33 \\sim C32-C30 \\sim C32-C34 \\sim C29-C33 \\sim C30-C34
 with sigma of 0.004
 C28-C31 \\sim C28-C32 \\sim C28-C29 \\sim C28-C30 \\sim C28-C27 \\sim C28-C33
\\sim C28-C34
 with sigma of 0.002
 C63-C62 \\sim C63A-C62 \\sim C64A-C62 \\sim C64-C62 \\sim C65-C62 \\sim
C65A-C62
 with sigma of 0.02
 C75A-C72 \\sim C75-C72 \\sim C74-C72 \\sim C74A-C72 \\sim C73A-C72 \\sim
C73-C72
 with sigma of 0.002
 C9-C7 \\sim C9A-C7 \\sim C8A-C7 \\sim C8-C7 \\sim C7-C10 \\sim C7-C10A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C86 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C46 \\sim C45: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C85 \\sim C90 \\sim C91 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C58A \\sim C58 \\sim C60A \\sim C60 \\sim C59A \\sim C59: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
S1 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
S1 \\sim O3 \\sim O4 \\sim O1 \\sim O2 \\sim O6 \\sim O74: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
S1 \\sim S4 \\sim S1A: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
C34 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
C63A \\sim C63 \\sim C64 \\sim C64A \\sim C65A \\sim C65: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C75A \\sim C75 \\sim C74A \\sim C74 \\sim C73A \\sim C73: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C10 \\sim C10A \\sim C9 \\sim C9A \\sim C8 \\sim C8A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C85, C86, C88, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C78, C80, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C14, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C21, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C22, C24, C26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C36, C38, C40, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C36, C37, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44, C46, C48, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C45, C47, C49
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C79, C81, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C87, C89, C91
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5A, C5, C3, C3A, C2, C4, C4A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C60A, C60, C59, C59A, C58A, C58, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29, C31, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C30, C32, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C64A, C64, C65A, C65, C63A, C63, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C74A, C74, C73A, C73, C72, C75A, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8A, C8, C9A, C9, C7, C10, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(S1A)=FVAR(2)
 Sof(O6)=Sof(O74)=Sof(S4)=FVAR(3)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=1-FVAR(4)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(4)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(5)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(5)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(6)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(6)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(7)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(7)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(9)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(9)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(10)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(10)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(11)
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(12)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(12)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(13)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
 Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=
 Sof(H74F)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=1-FVAR(14)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(14)
 Sof(C10A)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(15)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(15)
6.a Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C13(H13A,
 H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C),
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C86(H86A,H86B,
 H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C14(H14A,H14B,H14C), C16(H16A,
 H16B,H16C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C),
 C83(H83A,H83B,H83C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C91(H91A,H91B,
 H91C), C4A(H4AA,H4AB,H4AC), C3A(H3AA,H3AB,H3AC), C5A(H5AA,H5AB,H5AC),
 C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C63A(H63D,
 H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,H64E,H64F), C75A(H75D,H75E,H75F),
 C74A(H74D,H74E,H74F), C73A(H73D,H73E,H73F), C10A(H10J,H10K,H10L), C8A(H8AA,
 H8AB,H8AC), C9A(H9AA,H9AB,H9AC)
6.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C94(H94A,H94B,H94C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C99(H99A,H99B,H99C), C100(H10D,H10E,H10F),
 C101(H10G,H10H,H10I), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57478(2) 0.51615(2) 0.66362(2) 0.03264(10) Uani 1 1 d . . . . .
Cr2 Cr 0.49821(2) 0.38553(3) 0.65886(2) 0.04017(12) Uani 1 1 d . . . . .
Cr3 Cr 0.48166(2) 0.18962(3) 0.63795(2) 0.04196(12) Uani 1 1 d . . . . .
Cr4 Cr 0.53048(2) 0.05142(3) 0.60902(2) 0.04017(12) Uani 1 1 d . . . . .
Cr5 Cr 0.61276(2) 0.04768(2) 0.58555(2) 0.03600(11) Uani 1 1 d . . . . .
Cr6 Cr 0.68809(2) 0.18033(3) 0.59024(2) 0.03804(11) Uani 1 1 d . . . . .
Cr7 Cr 0.69791(2) 0.38002(2) 0.60397(2) 0.03526(11) Uani 1 1 d . . . . .
Cr8 Cr 0.65905(2) 0.51214(2) 0.64243(2) 0.03381(10) Uani 1 1 d . . . . .
F1 F 0.53999(5) 0.42613(8) 0.64489(4) 0.0365(3) Uani 1 1 d . . . . .
F2 F 0.51694(5) 0.27907(9) 0.65563(4) 0.0385(4) Uani 1 1 d . . . . .
F3 F 0.51488(5) 0.16005(8) 0.61394(4) 0.0371(3) Uani 1 1 d . . . . .
F4 F 0.58485(5) 0.08452(9) 0.61301(3) 0.0376(3) Uani 1 1 d . . . . .
F5 F 0.63245(5) 0.15474(8) 0.58431(3) 0.0357(3) Uani 1 1 d . . . . .
F6 F 0.68439(5) 0.27409(8) 0.61372(3) 0.0371(3) Uani 1 1 d . . . . .
F7 F 0.65384(4) 0.42120(8) 0.61495(3) 0.0351(3) Uani 1 1 d . . . . .
F8 F 0.62075(4) 0.46223(8) 0.65855(3) 0.0348(3) Uani 1 1 d . . . . .
O7 O 0.52977(6) 0.57779(11) 0.66811(5) 0.0481(5) Uani 1 1 d . . . . .
O8 O 0.47769(7) 0.49379(13) 0.66158(7) 0.0644(7) Uani 1 1 d . . . . .
O9 O 0.58920(6) 0.46820(13) 0.70638(5) 0.0461(5) Uani 1 1 d . . . . .
O10 O 0.53604(7) 0.38959(13) 0.70359(5) 0.0498(5) Uani 1 1 d . . . . .
O11 O 0.45580(7) 0.34599(14) 0.67402(6) 0.0622(6) Uani 1 1 d . . . . .
O12 O 0.44756(8) 0.21672(14) 0.66277(7) 0.0708(7) Uani 1 1 d . . . . .
O13 O 0.45887(7) 0.38229(12) 0.61440(6) 0.0596(6) Uani 1 1 d . . . . .
O14 O 0.44590(7) 0.25375(13) 0.60185(5) 0.0582(6) Uani 1 1 d . . . . .
O15 O 0.44356(8) 0.10035(14) 0.62101(7) 0.0756(8) Uani 1 1 d . . . . .
O16 O 0.47616(8) 0.01007(13) 0.60357(7) 0.0659(7) Uani 1 1 d . . . . .
O17 O 0.51516(8) 0.12288(13) 0.67390(5) 0.0613(6) Uani 1 1 d . . . . .
O18 O 0.54949(8) 0.03549(14) 0.65548(5) 0.0604(6) Uani 1 1 d . . . . .
O19 O 0.54462(8) -0.06088(12) 0.60579(6) 0.0655(7) Uani 1 1 d . . . . .
O20 O 0.59529(7) -0.06330(11) 0.58708(5) 0.0523(5) Uani 1 1 d . . . . .
O21 O 0.51078(7) 0.07149(13) 0.56298(5) 0.0510(5) Uani 1 1 d . . . . .
O22 O 0.56471(7) 0.07583(12) 0.54785(4) 0.0464(5) Uani 1 1 d . . . . .
O23 O 0.63954(7) 0.00753(12) 0.55689(5) 0.0535(6) Uani 1 1 d . . . . .
O24 O 0.69446(7) 0.08550(13) 0.56650(6) 0.0559(6) Uani 1 1 d . . . . .
O25 O 0.66171(7) 0.02181(12) 0.62321(5) 0.0485(5) Uani 1 1 d . . . . .
O26 O 0.70859(7) 0.11813(12) 0.63002(5) 0.0518(5) Uani 1 1 d . . . . .
O27 O 0.74520(7) 0.20653(13) 0.59680(6) 0.0550(6) Uani 1 1 d . . . . .
O28 O 0.74446(6) 0.34082(12) 0.59369(5) 0.0494(5) Uani 1 1 d . . . . .
O29 O 0.66846(7) 0.23861(12) 0.54928(5) 0.0459(5) Uani 1 1 d . . . . .
O30 O 0.66096(7) 0.36829(12) 0.55923(5) 0.0467(5) Uani 1 1 d . . . . .
O31 O 0.71153(7) 0.48733(12) 0.59263(6) 0.0541(6) Uani 1 1 d . . . . .
O32 O 0.69627(7) 0.56949(12) 0.62617(6) 0.0518(5) Uani 1 1 d . . . . .
O33 O 0.73609(6) 0.39111(12) 0.64827(5) 0.0468(5) Uani 1 1 d . . . . .
O34 O 0.70507(6) 0.45991(13) 0.67615(5) 0.0512(5) Uani 1 1 d . . . . .
O35 O 0.66600(6) 0.60260(12) 0.67167(5) 0.0465(5) Uani 1 1 d . . . . .
O36 O 0.61018(6) 0.60668(11) 0.68469(5) 0.0428(5) Uani 1 1 d . . . . .
O37 O 0.61344(6) 0.55775(11) 0.60641(4) 0.0395(4) Uani 1 1 d . . . . .
O38 O 0.55773(6) 0.55684(11) 0.61945(5) 0.0399(4) Uani 1 1 d . . . . .
C1 C 0.49353(9) 0.56234(17) 0.66513(7) 0.0439(7) Uani 1 1 d . . . . .
C2 C 0.46615(11) 0.6337(2) 0.66508(11) 0.0707(10) Uani 1 1 d D U . . .
C3 C 0.4325(4) 0.6142(9) 0.6766(4) 0.093(3) Uani 0.651(12) 1 d D U P A 1
H3A H 0.4162 0.6628 0.6759 0.139 Uiso 0.651(12) 1 calc R . P A 1
H3B H 0.4147 0.5726 0.6627 0.139 Uiso 0.651(12) 1 calc R . P A 1
H3C H 0.4442 0.5941 0.6987 0.139 Uiso 0.651(12) 1 calc R . P A 1
C4 C 0.4472(3) 0.6565(5) 0.62765(19) 0.088(2) Uani 0.651(12) 1 d D U P A 1
H4A H 0.4697 0.6695 0.6201 0.131 Uiso 0.651(12) 1 calc R . P A 1
H4B H 0.4314 0.6107 0.6154 0.131 Uiso 0.651(12) 1 calc R . P A 1
H4C H 0.4290 0.7035 0.6246 0.131 Uiso 0.651(12) 1 calc R . P A 1
C5 C 0.4911(2) 0.7086(4) 0.6801(3) 0.098(3) Uani 0.651(12) 1 d D U P A 1
H5A H 0.5126 0.7170 0.6712 0.147 Uiso 0.651(12) 1 calc R . P A 1
H5B H 0.4728 0.7557 0.6754 0.147 Uiso 0.651(12) 1 calc R . P A 1
H5C H 0.5039 0.7013 0.7035 0.147 Uiso 0.651(12) 1 calc R . P A 1
C6 C 0.57070(10) 0.42034(17) 0.71829(7) 0.0423(7) Uani 1 1 d . . . . .
C7 C 0.59235(11) 0.3993(2) 0.75375(8) 0.0714(10) Uani 1 1 d D U . . .
C8 C 0.5665(2) 0.3438(5) 0.76553(14) 0.113(3) Uani 0.824(7) 1 d D U P B 1
H8A H 0.5614 0.2933 0.7533 0.169 Uiso 0.824(7) 1 calc R . P B 1
H8B H 0.5811 0.3322 0.7884 0.169 Uiso 0.824(7) 1 calc R . P B 1
H8C H 0.5400 0.3699 0.7626 0.169 Uiso 0.824(7) 1 calc R . P B 1
C9 C 0.6002(3) 0.4772(4) 0.77256(14) 0.132(3) Uani 0.824(7) 1 d D U P B 1
H9A H 0.6171 0.5131 0.7648 0.198 Uiso 0.824(7) 1 calc R . P B 1
H9B H 0.5739 0.5035 0.7696 0.198 Uiso 0.824(7) 1 calc R . P B 1
H9C H 0.6149 0.4657 0.7955 0.198 Uiso 0.824(7) 1 calc R . P B 1
C10 C 0.63365(19) 0.3626(6) 0.75772(16) 0.131(3) Uani 0.824(7) 1 d D U P B 1
H10A H 0.6494 0.4005 0.7498 0.196 Uiso 0.824(7) 1 calc R . P B 1
H10B H 0.6490 0.3513 0.7805 0.196 Uiso 0.824(7) 1 calc R . P B 1
H10C H 0.6294 0.3123 0.7454 0.196 Uiso 0.824(7) 1 calc R . P B 1
C11 C 0.44035(9) 0.2791(2) 0.67483(7) 0.0484(7) Uani 1 1 d D . . . .
C12 C 0.41106(11) 0.2733(2) 0.69288(9) 0.0774(11) Uani 1 1 d D U . . .
C19 C 0.43934(9) 0.3273(2) 0.59635(7) 0.0481(7) Uani 1 1 d D . . . .
C20 C 0.40429(10) 0.3508(2) 0.56553(7) 0.0752(11) Uani 1 1 d D U . . .
C27 C 0.44633(10) 0.03407(18) 0.60935(8) 0.0486(8) Uani 1 1 d D . . . .
C28 C 0.41039(10) -0.02364(19) 0.60279(9) 0.0785(12) Uani 1 1 d D U . . .
C35 C 0.54004(10) 0.06607(19) 0.67729(7) 0.0480(8) Uani 1 1 d D . . . .
C36 C 0.55922(12) 0.0315(2) 0.71084(8) 0.0952(13) Uani 1 1 d D U . . .
C43 C 0.57201(11) -0.09579(15) 0.59916(7) 0.0482(8) Uani 1 1 d D . . . .
C44 C 0.57777(10) -0.18548(14) 0.60644(7) 0.0682(9) Uani 1 1 d D U . . .
C51 C 0.52805(10) 0.09058(16) 0.54394(7) 0.0422(7) Uani 1 1 d . . . . .
C52 C 0.50294(13) 0.1397(2) 0.51452(9) 0.0703(11) Uani 1 1 d . . . . .
C53 C 0.51741(18) 0.1217(3) 0.48662(10) 0.1117(19) Uani 1 1 d . . . . .
H53A H 0.5475 0.1163 0.4949 0.167 Uiso 1 1 calc GR . . . .
H53B H 0.5091 0.1659 0.4710 0.167 Uiso 1 1 calc DGR . . . .
H53C H 0.5048 0.0712 0.4761 0.167 Uiso 1 1 calc GR . . . .
C54 C 0.5119(2) 0.2267(3) 0.52590(13) 0.124(2) Uani 1 1 d . . . . .
H54A H 0.5039 0.2353 0.5446 0.186 Uiso 1 1 calc GR . . . .
H54B H 0.4961 0.2633 0.5085 0.186 Uiso 1 1 calc GR . . . .
H54C H 0.5414 0.2376 0.5320 0.186 Uiso 1 1 calc GR . . . .
C55 C 0.45728(14) 0.1212(4) 0.50464(13) 0.123(2) Uani 1 1 d . . . . .
H55A H 0.4526 0.0636 0.4997 0.184 Uiso 1 1 calc GR . . . .
H55B H 0.4417 0.1530 0.4855 0.184 Uiso 1 1 calc GR . . . .
H55C H 0.4481 0.1352 0.5223 0.184 Uiso 1 1 calc GR . . . .
C56 C 0.67273(11) 0.02563(18) 0.55413(7) 0.0471(7) Uani 1 1 d . . . . .
C57 C 0.68883(13) -0.0296(2) 0.53403(10) 0.0729(11) Uani 1 1 d D U . . .
C58 C 0.7293(3) -0.0635(6) 0.5562(2) 0.150(4) Uani 0.838(8) 1 d D U P C 1
H58A H 0.7481 -0.0191 0.5666 0.225 Uiso 0.838(8) 1 calc R . P C 1
H58B H 0.7246 -0.0969 0.5727 0.225 Uiso 0.838(8) 1 calc R . P C 1
H58C H 0.7416 -0.0965 0.5438 0.225 Uiso 0.838(8) 1 calc R . P C 1
C59 C 0.6968(3) 0.0231(4) 0.50856(16) 0.114(3) Uani 0.838(8) 1 d D U P C 1
H59A H 0.7170 0.0650 0.5193 0.171 Uiso 0.838(8) 1 calc R . P C 1
H59B H 0.7076 -0.0107 0.4954 0.171 Uiso 0.838(8) 1 calc R . P C 1
H59C H 0.6710 0.0484 0.4948 0.171 Uiso 0.838(8) 1 calc R . P C 1
C60 C 0.6579(2) -0.0929(5) 0.5169(2) 0.123(3) Uani 0.838(8) 1 d D U P C 1
H60A H 0.6324 -0.0669 0.5029 0.185 Uiso 0.838(8) 1 calc R . P C 1
H60B H 0.6691 -0.1264 0.5039 0.185 Uiso 0.838(8) 1 calc R . P C 1
H60C H 0.6521 -0.1268 0.5328 0.185 Uiso 0.838(8) 1 calc R . P C 1
C61 C 0.69548(10) 0.05442(18) 0.63816(7) 0.0454(7) Uani 1 1 d . . . . .
C62 C 0.72427(12) 0.0111(2) 0.66810(9) 0.0698(10) Uani 1 1 d D U . . .
C63 C 0.7366(4) -0.0680(6) 0.65621(17) 0.114(4) Uani 0.747(15) 1 d D U P D 1
H63A H 0.7116 -0.0984 0.6438 0.171 Uiso 0.747(15) 1 calc R . P D 1
H63B H 0.7524 -0.0560 0.6425 0.171 Uiso 0.747(15) 1 calc R . P D 1
H63C H 0.7535 -0.1003 0.6747 0.171 Uiso 0.747(15) 1 calc R . P D 1
C64 C 0.6982(3) -0.0127(6) 0.6882(2) 0.089(3) Uani 0.747(15) 1 d D U P D 1
H64A H 0.6746 -0.0453 0.6749 0.133 Uiso 0.747(15) 1 calc R . P D 1
H64B H 0.7152 -0.0441 0.7069 0.133 Uiso 0.747(15) 1 calc R . P D 1
H64C H 0.6883 0.0362 0.6954 0.133 Uiso 0.747(15) 1 calc R . P D 1
C65 C 0.7604(3) 0.0604(6) 0.6871(3) 0.112(4) Uani 0.747(15) 1 d D U P D 1
H65A H 0.7777 0.0297 0.7060 0.167 Uiso 0.747(15) 1 calc R . P D 1
H65B H 0.7764 0.0742 0.6738 0.167 Uiso 0.747(15) 1 calc R . P D 1
H65C H 0.7509 0.1100 0.6942 0.167 Uiso 0.747(15) 1 calc R . P D 1
C66 C 0.76122(10) 0.27329(19) 0.59535(7) 0.0468(7) Uani 1 1 d . . . . .
C67 C 0.80493(11) 0.2703(2) 0.59559(11) 0.0702(11) Uani 1 1 d . . . . .
C68 C 0.83219(13) 0.2324(3) 0.62743(13) 0.1059(18) Uani 1 1 d . . . . .
H68A H 0.8322 0.2669 0.6453 0.159 Uiso 1 1 calc GR . . . .
H68B H 0.8604 0.2272 0.6279 0.159 Uiso 1 1 calc GR . . . .
H68C H 0.8214 0.1789 0.6296 0.159 Uiso 1 1 calc GR . . . .
C69 C 0.81997(15) 0.3544(3) 0.59166(15) 0.1087(18) Uani 1 1 d . . . . .
H69A H 0.8015 0.3779 0.5714 0.163 Uiso 1 1 calc GR . . . .
H69B H 0.8480 0.3509 0.5914 0.163 Uiso 1 1 calc GR . . . .
H69C H 0.8202 0.3885 0.6097 0.163 Uiso 1 1 calc GR . . . .
C70 C 0.80511(17) 0.2158(4) 0.56858(15) 0.121(2) Uani 1 1 d . . . . .
H70A H 0.7861 0.2372 0.5480 0.181 Uiso 1 1 calc GR . . . .
H70B H 0.7963 0.1615 0.5720 0.181 Uiso 1 1 calc GR . . . .
H70C H 0.8330 0.2135 0.5681 0.181 Uiso 1 1 calc GR . . . .
C71 C 0.65676(9) 0.30919(18) 0.54047(7) 0.0414(7) Uani 1 1 d . . . . .
C72 C 0.63805(10) 0.32681(18) 0.50467(8) 0.0622(9) Uani 1 1 d D U . . .
C73 C 0.67044(19) 0.3751(4) 0.49707(12) 0.118(2) Uani 0.923(6) 1 d D U P E 1
H73A H 0.6601 0.3884 0.4741 0.176 Uiso 0.923(6) 1 calc R . P E 1
H73B H 0.6764 0.4250 0.5097 0.176 Uiso 0.923(6) 1 calc R . P E 1
H73C H 0.6957 0.3430 0.5025 0.176 Uiso 0.923(6) 1 calc R . P E 1
C74 C 0.6285(2) 0.2494(3) 0.48512(10) 0.0938(18) Uani 0.923(6) 1 d D U P E 1
H74A H 0.6165 0.2626 0.4621 0.141 Uiso 0.923(6) 1 calc R . P E 1
H74B H 0.6540 0.2186 0.4895 0.141 Uiso 0.923(6) 1 calc R . P E 1
H74C H 0.6088 0.2171 0.4911 0.141 Uiso 0.923(6) 1 calc R . P E 1
C75 C 0.5994(2) 0.3775(5) 0.49766(12) 0.129(3) Uani 0.923(6) 1 d D U P E 1
H75A H 0.5873 0.3889 0.4745 0.193 Uiso 0.923(6) 1 calc R . P E 1
H75B H 0.5795 0.3479 0.5043 0.193 Uiso 0.923(6) 1 calc R . P E 1
H75C H 0.6066 0.4284 0.5096 0.193 Uiso 0.923(6) 1 calc R . P E 1
C76 C 0.71088(10) 0.55497(17) 0.60512(8) 0.0496(8) Uani 1 1 d D . . . .
C77 C 0.72852(13) 0.62562(19) 0.59252(10) 0.0870(13) Uani 1 1 d D U . . .
C84 C 0.73339(10) 0.4161(2) 0.67381(7) 0.0533(8) Uani 1 1 d D . . . .
C85 C 0.76763(13) 0.3933(3) 0.70513(9) 0.1306(19) Uani 1 1 d D U . . .
C92 C 0.64623(9) 0.62685(15) 0.68855(6) 0.0361(6) Uani 1 1 d . . . . .
C93 C 0.66908(10) 0.68214(18) 0.71674(7) 0.0458(7) Uani 1 1 d . . . . .
C94 C 0.69237(16) 0.6256(3) 0.74409(9) 0.0965(17) Uani 1 1 d . . . . .
H94A H 0.7093 0.6573 0.7628 0.145 Uiso 1 1 calc GR . . . .
H94B H 0.7102 0.5901 0.7373 0.145 Uiso 1 1 calc GR . . . .
H94C H 0.6727 0.5929 0.7499 0.145 Uiso 1 1 calc GR . . . .
C95 C 0.63898(14) 0.7338(3) 0.72569(10) 0.0856(14) Uani 1 1 d . . . . .
H95A H 0.6241 0.7695 0.7077 0.128 Uiso 1 1 calc GR . . . .
H95B H 0.6541 0.7665 0.7447 0.128 Uiso 1 1 calc GR . . . .
H95C H 0.6192 0.6990 0.7306 0.128 Uiso 1 1 calc GR . . . .
C96 C 0.69953(12) 0.7351(2) 0.70872(9) 0.0711(11) Uani 1 1 d . . . . .
H96A H 0.7198 0.7011 0.7041 0.107 Uiso 1 1 calc GR . . . .
H96B H 0.7138 0.7704 0.7271 0.107 Uiso 1 1 calc GR . . . .
H96C H 0.6847 0.7682 0.6898 0.107 Uiso 1 1 calc GR . . . .
C97 C 0.57517(9) 0.55301(14) 0.59933(6) 0.0364(6) Uani 1 1 d . . . . .
C98 C 0.54849(11) 0.53685(18) 0.56448(7) 0.0535(8) Uani 1 1 d . . . . .
C99 C 0.54562(14) 0.4444(2) 0.56224(10) 0.0784(13) Uani 1 1 d . . . . .
H99A H 0.5733 0.4216 0.5673 0.118 Uiso 1 1 calc GR . . . .
H99B H 0.5279 0.4286 0.5404 0.118 Uiso 1 1 calc GR . . . .
H99C H 0.5338 0.4239 0.5776 0.118 Uiso 1 1 calc GR . . . .
C100 C 0.50553(14) 0.5728(3) 0.55558(11) 0.1014(18) Uani 1 1 d . . . . .
H10D H 0.4937 0.5563 0.5715 0.152 Uiso 1 1 calc GR . . . .
H10E H 0.4879 0.5535 0.5342 0.152 Uiso 1 1 calc GR . . . .
H10F H 0.5073 0.6318 0.5553 0.152 Uiso 1 1 calc GR . . . .
C101 C 0.56860(17) 0.5670(3) 0.54162(9) 0.0985(17) Uani 1 1 d . . . . .
H10G H 0.5703 0.6261 0.5426 0.148 Uiso 1 1 calc GR . . . .
H10H H 0.5521 0.5502 0.5196 0.148 Uiso 1 1 calc GR . . . .
H10I H 0.5965 0.5444 0.5479 0.148 Uiso 1 1 calc GR . . . .
C13 C 0.3786(2) 0.2091(4) 0.6785(2) 0.133(4) Uani 0.723(8) 1 d D U P F 1
H13A H 0.3601 0.2067 0.6906 0.200 Uiso 0.723(8) 1 calc R . P F 1
H13B H 0.3626 0.2225 0.6560 0.200 Uiso 0.723(8) 1 calc R . P F 1
H13C H 0.3920 0.1566 0.6796 0.200 Uiso 0.723(8) 1 calc R . P F 1
C15 C 0.3907(2) 0.3538(3) 0.6935(2) 0.116(3) Uani 0.723(8) 1 d D U P F 1
H15A H 0.4120 0.3949 0.7029 0.173 Uiso 0.723(8) 1 calc R . P F 1
H15B H 0.3735 0.3695 0.6715 0.173 Uiso 0.723(8) 1 calc R . P F 1
H15C H 0.3734 0.3491 0.7066 0.173 Uiso 0.723(8) 1 calc R . P F 1
C17 C 0.4383(2) 0.2498(6) 0.72686(13) 0.152(4) Uani 0.723(8) 1 d D U P F 1
H17A H 0.4592 0.2916 0.7360 0.228 Uiso 0.723(8) 1 calc R . P F 1
H17B H 0.4213 0.2443 0.7401 0.228 Uiso 0.723(8) 1 calc R . P F 1
H17C H 0.4519 0.1982 0.7264 0.228 Uiso 0.723(8) 1 calc R . P F 1
C21 C 0.3815(3) 0.2770(4) 0.5474(2) 0.150(5) Uani 0.674(8) 1 d D U P G 1
H21A H 0.4009 0.2416 0.5424 0.225 Uiso 0.674(8) 1 calc R . P G 1
H21B H 0.3692 0.2477 0.5608 0.225 Uiso 0.674(8) 1 calc R . P G 1
H21C H 0.3597 0.2940 0.5274 0.225 Uiso 0.674(8) 1 calc R . P G 1
C23 C 0.4222(2) 0.3951(7) 0.54385(17) 0.135(4) Uani 0.674(8) 1 d D U P G 1
H23A H 0.4406 0.3587 0.5380 0.203 Uiso 0.674(8) 1 calc R . P G 1
H23B H 0.3998 0.4130 0.5243 0.203 Uiso 0.674(8) 1 calc R . P G 1
H23C H 0.4379 0.4421 0.5553 0.203 Uiso 0.674(8) 1 calc R . P G 1
C25 C 0.3761(3) 0.4086(7) 0.5741(2) 0.155(5) Uani 0.674(8) 1 d D U P G 1
H25A H 0.3641 0.3813 0.5882 0.232 Uiso 0.674(8) 1 calc R . P G 1
H25B H 0.3921 0.4556 0.5854 0.232 Uiso 0.674(8) 1 calc R . P G 1
H25C H 0.3539 0.4265 0.5544 0.232 Uiso 0.674(8) 1 calc R . P G 1
C29 C 0.41103(18) -0.0886(3) 0.57909(15) 0.1146(19) Uani 0.796(5) 1 d D U P H 1
H29A H 0.4372 -0.1182 0.5876 0.172 Uiso 0.796(5) 1 calc R . P H 1
H29B H 0.3880 -0.1260 0.5758 0.172 Uiso 0.796(5) 1 calc R . P H 1
H29C H 0.4083 -0.0636 0.5585 0.172 Uiso 0.796(5) 1 calc R . P H 1
C31 C 0.37015(15) 0.0227(3) 0.59000(16) 0.1172(19) Uani 0.796(5) 1 d D U P H 1
H31A H 0.3669 0.0465 0.5691 0.176 Uiso 0.796(5) 1 calc R . P H 1
H31B H 0.3471 -0.0140 0.5875 0.176 Uiso 0.796(5) 1 calc R . P H 1
H31C H 0.3704 0.0657 0.6052 0.176 Uiso 0.796(5) 1 calc R . P H 1
C33 C 0.4161(2) -0.0610(4) 0.63513(12) 0.1222(19) Uani 0.796(5) 1 d D U P H 1
H33A H 0.4422 -0.0907 0.6431 0.183 Uiso 0.796(5) 1 calc R . P H 1
H33B H 0.4166 -0.0183 0.6505 0.183 Uiso 0.796(5) 1 calc R . P H 1
H33C H 0.3932 -0.0980 0.6327 0.183 Uiso 0.796(5) 1 calc R . P H 1
C38 C 0.52559(18) -0.0011(5) 0.72135(17) 0.113(2) Uani 0.655(7) 1 d D U P I 1
H38A H 0.5054 0.0416 0.7197 0.170 Uiso 0.655(7) 1 calc R . P I 1
H38B H 0.5118 -0.0464 0.7075 0.170 Uiso 0.655(7) 1 calc R . P I 1
H38C H 0.5377 -0.0197 0.7437 0.170 Uiso 0.655(7) 1 calc R . P I 1
C40 C 0.5810(2) 0.0992(4) 0.73357(17) 0.117(2) Uani 0.655(7) 1 d D U P I 1
H40A H 0.5612 0.1424 0.7323 0.176 Uiso 0.655(7) 1 calc R . P I 1
H40B H 0.5924 0.0784 0.7556 0.176 Uiso 0.655(7) 1 calc R . P I 1
H40C H 0.6033 0.1205 0.7275 0.176 Uiso 0.655(7) 1 calc R . P I 1
C42 C 0.5904(2) -0.0341(4) 0.71330(17) 0.114(2) Uani 0.655(7) 1 d D U P I 1
H42A H 0.6121 -0.0127 0.7065 0.171 Uiso 0.655(7) 1 calc R . P I 1
H42B H 0.6026 -0.0527 0.7356 0.171 Uiso 0.655(7) 1 calc R . P I 1
H42C H 0.5766 -0.0794 0.6994 0.171 Uiso 0.655(7) 1 calc R . P I 1
C45 C 0.6109(3) -0.2260(5) 0.5972(3) 0.0859(16) Uani 0.394(7) 1 d D U P J 1
H45A H 0.6123 -0.2835 0.6028 0.129 Uiso 0.394(7) 1 calc R . P J 1
H45B H 0.6041 -0.2203 0.5740 0.129 Uiso 0.394(7) 1 calc R . P J 1
H45C H 0.6376 -0.2005 0.6088 0.129 Uiso 0.394(7) 1 calc R . P J 1
C47 C 0.53698(18) -0.2294(5) 0.5909(2) 0.0764(18) Uani 0.394(7) 1 d D U P J 1
H47A H 0.5157 -0.2029 0.5970 0.115 Uiso 0.394(7) 1 calc R . P J 1
H47B H 0.5289 -0.2281 0.5674 0.115 Uiso 0.394(7) 1 calc DR . P J 1
H47C H 0.5400 -0.2856 0.5983 0.115 Uiso 0.394(7) 1 calc R . P J 1
C49 C 0.5898(4) -0.1881(5) 0.64278(10) 0.0844(16) Uani 0.394(7) 1 d D U P J 1
H49A H 0.5683 -0.1618 0.6487 0.127 Uiso 0.394(7) 1 calc R . P J 1
H49B H 0.5927 -0.2444 0.6500 0.127 Uiso 0.394(7) 1 calc R . P J 1
H49C H 0.6160 -0.1598 0.6531 0.127 Uiso 0.394(7) 1 calc R . P J 1
C78 C 0.7410(3) 0.6937(4) 0.61709(17) 0.125(2) Uani 0.659(6) 1 d D U P K 1
H78A H 0.7171 0.7100 0.6224 0.187 Uiso 0.659(6) 1 calc R . P K 1
H78B H 0.7632 0.6752 0.6366 0.187 Uiso 0.659(6) 1 calc R . P K 1
H78C H 0.7507 0.7399 0.6081 0.187 Uiso 0.659(6) 1 calc R . P K 1
C80 C 0.6933(2) 0.6533(5) 0.56238(17) 0.132(2) Uani 0.659(6) 1 d D U P K 1
H80A H 0.6698 0.6701 0.5681 0.199 Uiso 0.659(6) 1 calc R . P K 1
H80B H 0.7025 0.6990 0.5527 0.199 Uiso 0.659(6) 1 calc R . P K 1
H80C H 0.6848 0.6088 0.5469 0.199 Uiso 0.659(6) 1 calc R . P K 1
C82 C 0.7651(2) 0.5995(4) 0.5840(2) 0.123(2) Uani 0.659(6) 1 d D U P K 1
H82A H 0.7759 0.6461 0.5760 0.184 Uiso 0.659(6) 1 calc R . P K 1
H82B H 0.7868 0.5778 0.6032 0.184 Uiso 0.659(6) 1 calc R . P K 1
H82C H 0.7563 0.5577 0.5673 0.184 Uiso 0.659(6) 1 calc R . P K 1
C86 C 0.7878(2) 0.4717(4) 0.72077(19) 0.137(2) Uani 0.651(5) 1 d D U P L 1
H86A H 0.7668 0.5073 0.7236 0.205 Uiso 0.651(5) 1 calc R . P L 1
H86B H 0.8091 0.4601 0.7418 0.205 Uiso 0.651(5) 1 calc R . P L 1
H86C H 0.8004 0.4983 0.7070 0.205 Uiso 0.651(5) 1 calc R . P L 1
C88 C 0.7999(2) 0.3381(5) 0.70075(17) 0.135(2) Uani 0.651(5) 1 d D U P L 1
H88A H 0.8210 0.3258 0.7218 0.202 Uiso 0.651(5) 1 calc R . P L 1
H88B H 0.7867 0.2878 0.6904 0.202 Uiso 0.651(5) 1 calc R . P L 1
H88C H 0.8127 0.3648 0.6872 0.202 Uiso 0.651(5) 1 calc R . P L 1
C90 C 0.7477(2) 0.3530(5) 0.72639(18) 0.140(2) Uani 0.651(5) 1 d D U P L 1
H90A H 0.7269 0.3892 0.7291 0.210 Uiso 0.651(5) 1 calc R . P L 1
H90B H 0.7345 0.3026 0.7163 0.210 Uiso 0.651(5) 1 calc R . P L 1
H90C H 0.7689 0.3413 0.7475 0.210 Uiso 0.651(5) 1 calc R . P L 1
C14 C 0.3711(3) 0.3003(12) 0.6669(3) 0.129(7) Uani 0.277(8) 1 d D U P F 2
H14A H 0.3652 0.2656 0.6480 0.194 Uiso 0.277(8) 1 calc R . P F 2
H14B H 0.3485 0.2963 0.6750 0.194 Uiso 0.277(8) 1 calc R . P F 2
H14C H 0.3739 0.3564 0.6610 0.194 Uiso 0.277(8) 1 calc R . P F 2
C16 C 0.4206(6) 0.3264(9) 0.7223(3) 0.125(7) Uani 0.277(8) 1 d D U P F 2
H16A H 0.4230 0.3827 0.7164 0.187 Uiso 0.277(8) 1 calc R . P F 2
H16B H 0.3984 0.3217 0.7308 0.187 Uiso 0.277(8) 1 calc R . P F 2
H16C H 0.4467 0.3092 0.7388 0.187 Uiso 0.277(8) 1 calc R . P F 2
C18 C 0.4074(6) 0.1861(4) 0.7017(4) 0.100(6) Uani 0.277(8) 1 d D U P F 2
H18A H 0.4012 0.1521 0.6825 0.150 Uiso 0.277(8) 1 calc R . P F 2
H18B H 0.4334 0.1686 0.7181 0.150 Uiso 0.277(8) 1 calc R . P F 2
H18C H 0.3851 0.1811 0.7101 0.150 Uiso 0.277(8) 1 calc R . P F 2
C22 C 0.4162(6) 0.3268(11) 0.5373(3) 0.112(5) Uani 0.326(8) 1 d D U P G 2
H22A H 0.4414 0.3556 0.5386 0.169 Uiso 0.326(8) 1 calc R . P G 2
H22B H 0.4212 0.2685 0.5378 0.169 Uiso 0.326(8) 1 calc R . P G 2
H22C H 0.3938 0.3410 0.5171 0.169 Uiso 0.326(8) 1 calc R . P G 2
C24 C 0.3992(4) 0.4419(3) 0.5648(4) 0.101(4) Uani 0.326(8) 1 d D U P G 2
H24A H 0.3915 0.4590 0.5829 0.152 Uiso 0.326(8) 1 calc R . P G 2
H24B H 0.4254 0.4676 0.5666 0.152 Uiso 0.326(8) 1 calc R . P G 2
H24C H 0.3776 0.4580 0.5445 0.152 Uiso 0.326(8) 1 calc R . P G 2
C26 C 0.3660(3) 0.3137(10) 0.5686(4) 0.098(4) Uani 0.326(8) 1 d D U P G 2
H26A H 0.3623 0.3349 0.5879 0.147 Uiso 0.326(8) 1 calc R . P G 2
H26B H 0.3418 0.3274 0.5496 0.147 Uiso 0.326(8) 1 calc R . P G 2
H26C H 0.3691 0.2549 0.5703 0.147 Uiso 0.326(8) 1 calc R . P G 2
C30 C 0.3852(5) -0.0185(12) 0.56708(15) 0.117(2) Uani 0.204(5) 1 d D U P H 2
H30A H 0.4027 -0.0325 0.5549 0.176 Uiso 0.204(5) 1 calc R . P H 2
H30B H 0.3620 -0.0563 0.5616 0.176 Uiso 0.204(5) 1 calc R . P H 2
H30C H 0.3747 0.0365 0.5616 0.176 Uiso 0.204(5) 1 calc R . P H 2
C32 C 0.3838(5) -0.0021(12) 0.6220(4) 0.115(2) Uani 0.204(5) 1 d D U P H 2
H32A H 0.4003 -0.0056 0.6450 0.173 Uiso 0.204(5) 1 calc R . P H 2
H32B H 0.3733 0.0530 0.6167 0.173 Uiso 0.204(5) 1 calc R . P H 2
H32C H 0.3605 -0.0399 0.6167 0.173 Uiso 0.204(5) 1 calc R . P H 2
C34 C 0.4277(5) -0.1080(5) 0.6114(5) 0.118(2) Uani 0.204(5) 1 d D U P H 2
H34A H 0.4440 -0.1108 0.6345 0.176 Uiso 0.204(5) 1 calc R . P H 2
H34B H 0.4050 -0.1470 0.6060 0.176 Uiso 0.204(5) 1 calc R . P H 2
H34C H 0.4455 -0.1209 0.5993 0.176 Uiso 0.204(5) 1 calc R . P H 2
C37 C 0.5367(4) -0.0485(5) 0.7058(3) 0.102(3) Uani 0.345(7) 1 d D U P I 2
H37A H 0.5069 -0.0393 0.6955 0.154 Uiso 0.345(7) 1 calc GR . P I 2
H37B H 0.5425 -0.0750 0.7266 0.154 Uiso 0.345(7) 1 calc GR . P I 2
H37C H 0.5461 -0.0832 0.6920 0.154 Uiso 0.345(7) 1 calc GR . P I 2
C39 C 0.5534(4) 0.0750(8) 0.7386(2) 0.121(3) Uani 0.345(7) 1 d D U P I 2
H39A H 0.5240 0.0860 0.7333 0.182 Uiso 0.345(7) 1 calc R . P I 2
H39B H 0.5638 0.0412 0.7579 0.182 Uiso 0.345(7) 1 calc R . P I 2
H39C H 0.5686 0.1261 0.7425 0.182 Uiso 0.345(7) 1 calc R . P I 2
C41 C 0.60463(19) 0.0148(8) 0.7191(3) 0.104(3) Uani 0.345(7) 1 d D U P I 2
H41A H 0.6085 -0.0135 0.7011 0.156 Uiso 0.345(7) 1 calc R . P I 2
H41B H 0.6198 0.0659 0.7231 0.156 Uiso 0.345(7) 1 calc R . P I 2
H41C H 0.6149 -0.0190 0.7384 0.156 Uiso 0.345(7) 1 calc R . P I 2
C46 C 0.5883(2) -0.2276(3) 0.58014(14) 0.0762(17) Uani 0.606(7) 1 d D U P J 2
H46A H 0.6131 -0.2030 0.5785 0.114 Uiso 0.606(7) 1 calc R . P J 2
H46B H 0.5935 -0.2850 0.5854 0.114 Uiso 0.606(7) 1 calc R . P J 2
H46C H 0.5652 -0.2220 0.5596 0.114 Uiso 0.606(7) 1 calc R . P J 2
C48 C 0.53953(17) -0.2236(4) 0.60896(19) 0.0810(16) Uani 0.606(7) 1 d D U P J 2
H48A H 0.5165 -0.2183 0.5883 0.122 Uiso 0.606(7) 1 calc R . P J 2
H48B H 0.5448 -0.2810 0.6144 0.122 Uiso 0.606(7) 1 calc R . P J 2
H48C H 0.5326 -0.1964 0.6258 0.122 Uiso 0.606(7) 1 calc R . P J 2
C50 C 0.6140(2) -0.1927(4) 0.63803(13) 0.0974(19) Uani 0.606(7) 1 d D U P J 2
H50A H 0.6384 -0.1677 0.6359 0.146 Uiso 0.606(7) 1 calc R . P J 2
H50B H 0.6075 -0.1653 0.6550 0.146 Uiso 0.606(7) 1 calc R . P J 2
H50C H 0.6197 -0.2499 0.6436 0.146 Uiso 0.606(7) 1 calc R . P J 2
C79 C 0.7130(5) 0.7070(4) 0.5991(4) 0.124(2) Uani 0.341(6) 1 d D U P K 2
H79A H 0.7254 0.7501 0.5905 0.187 Uiso 0.341(6) 1 calc R . P K 2
H79B H 0.6829 0.7092 0.5887 0.187 Uiso 0.341(6) 1 calc R . P K 2
H79C H 0.7209 0.7143 0.6224 0.187 Uiso 0.341(6) 1 calc R . P K 2
C81 C 0.7205(5) 0.6167(8) 0.55682(17) 0.129(2) Uani 0.341(6) 1 d D U P K 2
H81A H 0.7306 0.5640 0.5529 0.194 Uiso 0.341(6) 1 calc R . P K 2
H81B H 0.6908 0.6206 0.5445 0.194 Uiso 0.341(6) 1 calc R . P K 2
H81C H 0.7350 0.6596 0.5501 0.194 Uiso 0.341(6) 1 calc R . P K 2
C83 C 0.77445(19) 0.6170(8) 0.6120(3) 0.126(2) Uani 0.341(6) 1 d D U P K 2
H83A H 0.7841 0.5643 0.6076 0.189 Uiso 0.341(6) 1 calc R . P K 2
H83B H 0.7896 0.6600 0.6060 0.189 Uiso 0.341(6) 1 calc R . P K 2
H83C H 0.7792 0.6210 0.6350 0.189 Uiso 0.341(6) 1 calc R . P K 2
C87 C 0.8055(3) 0.4329(8) 0.7023(3) 0.137(2) Uani 0.349(5) 1 d D U P L 2
H87A H 0.8081 0.4163 0.6820 0.206 Uiso 0.349(5) 1 calc R . P L 2
H87B H 0.8026 0.4917 0.7025 0.206 Uiso 0.349(5) 1 calc R . P L 2
H87C H 0.8301 0.4163 0.7204 0.206 Uiso 0.349(5) 1 calc R . P L 2
C89 C 0.7719(4) 0.3022(4) 0.7045(3) 0.134(2) Uani 0.349(5) 1 d D U P L 2
H89A H 0.7747 0.2860 0.6843 0.201 Uiso 0.349(5) 1 calc R . P L 2
H89B H 0.7964 0.2851 0.7227 0.201 Uiso 0.349(5) 1 calc R . P L 2
H89C H 0.7473 0.2767 0.7062 0.201 Uiso 0.349(5) 1 calc R . P L 2
C91 C 0.7633(4) 0.4188(9) 0.7364(2) 0.136(2) Uani 0.349(5) 1 d D U P L 2
H91A H 0.7874 0.4004 0.7546 0.204 Uiso 0.349(5) 1 calc R . P L 2
H91B H 0.7614 0.4778 0.7370 0.204 Uiso 0.349(5) 1 calc R . P L 2
H91C H 0.7382 0.3948 0.7377 0.204 Uiso 0.349(5) 1 calc R . P L 2
S1 S 0.6259(6) 0.2417(18) 0.6611(5) 0.1394(19) Uani 0.293(5) 1 d D U P M 1
O3 O 0.6688(4) 0.2691(10) 0.6817(4) 0.144(2) Uani 0.293(5) 1 d D U P M 1
O4 O 0.6056(5) 0.2104(12) 0.6802(4) 0.143(2) Uani 0.293(5) 1 d D U P M 1
O1 O 0.6597(4) 0.1922(9) 0.6726(3) 0.142(2) Uani 0.346(6) 1 d D U P N 2
O2 O 0.6131(4) 0.2737(9) 0.6875(3) 0.143(2) Uani 0.346(6) 1 d D U P N 2
O6 O 0.6034(6) 0.2703(12) 0.6378(4) 0.135(3) Uani 0.208(5) 1 d D U P O 3
O74 O 0.6349(9) 0.1774(11) 0.6805(5) 0.143(2) Uani 0.208(5) 1 d D U P O 3
S4 S 0.6350(6) 0.2578(11) 0.6670(4) 0.140(2) Uani 0.208(5) 1 d D U P O 3
S1A S 0.6205(5) 0.2381(15) 0.6621(4) 0.138(2) Uani 0.346(6) 1 d D U P N 2
C4A C 0.4586(7) 0.6899(10) 0.6391(4) 0.098(4) Uani 0.349(12) 1 d D U P A 2
H4AA H 0.4408 0.7334 0.6412 0.148 Uiso 0.349(12) 1 calc R . P A 2
H4AB H 0.4849 0.7126 0.6397 0.148 Uiso 0.349(12) 1 calc R . P A 2
H4AC H 0.4451 0.6619 0.6185 0.148 Uiso 0.349(12) 1 calc R . P A 2
C3A C 0.4253(6) 0.5980(15) 0.6671(6) 0.073(4) Uani 0.349(12) 1 d D U P A 2
H3AA H 0.4321 0.5602 0.6852 0.110 Uiso 0.349(12) 1 calc R . P A 2
H3AB H 0.4084 0.6420 0.6703 0.110 Uiso 0.349(12) 1 calc R . P A 2
H3AC H 0.4099 0.5696 0.6470 0.110 Uiso 0.349(12) 1 calc R . P A 2
C5A C 0.4890(4) 0.6725(11) 0.6995(4) 0.091(4) Uani 0.349(12) 1 d D U P A 2
H5AA H 0.4932 0.6312 0.7161 0.136 Uiso 0.349(12) 1 calc R . P A 2
H5AB H 0.5158 0.6939 0.7008 0.136 Uiso 0.349(12) 1 calc R . P A 2
H5AC H 0.4721 0.7164 0.7029 0.136 Uiso 0.349(12) 1 calc R . P A 2
C58A C 0.7327(6) -0.011(2) 0.5399(10) 0.104(8) Uani 0.162(8) 1 d D U P C 2
H58D H 0.7493 -0.0197 0.5627 0.155 Uiso 0.162(8) 1 calc R . P C 2
H58E H 0.7426 -0.0470 0.5268 0.155 Uiso 0.162(8) 1 calc R . P C 2
H58F H 0.7353 0.0451 0.5342 0.155 Uiso 0.162(8) 1 calc R . P C 2
C59A C 0.6600(10) -0.019(2) 0.4999(4) 0.108(9) Uani 0.162(8) 1 d D U P C 2
H59D H 0.6318 -0.0323 0.4982 0.162 Uiso 0.162(8) 1 calc R . P C 2
H59E H 0.6609 0.0372 0.4933 0.162 Uiso 0.162(8) 1 calc R . P C 2
H59F H 0.6683 -0.0549 0.4859 0.162 Uiso 0.162(8) 1 calc R . P C 2
C60A C 0.6810(12) -0.1149(9) 0.5426(9) 0.090(7) Uani 0.162(8) 1 d D U P C 2
H60D H 0.6515 -0.1221 0.5380 0.136 Uiso 0.162(8) 1 calc R . P C 2
H60E H 0.6900 -0.1532 0.5297 0.136 Uiso 0.162(8) 1 calc R . P C 2
H60F H 0.6965 -0.1245 0.5655 0.136 Uiso 0.162(8) 1 calc R . P C 2
C63A C 0.7603(7) -0.018(2) 0.6590(6) 0.108(7) Uani 0.253(15) 1 d D U P D 2
H63D H 0.7693 0.0262 0.6484 0.161 Uiso 0.253(15) 1 calc R . P D 2
H63E H 0.7833 -0.0342 0.6785 0.161 Uiso 0.253(15) 1 calc R . P D 2
H63F H 0.7515 -0.0638 0.6443 0.161 Uiso 0.253(15) 1 calc R . P D 2
C65A C 0.7444(8) 0.0801(14) 0.6921(6) 0.086(6) Uani 0.253(15) 1 d D U P D 2
H65D H 0.7570 0.1191 0.6819 0.129 Uiso 0.253(15) 1 calc R . P D 2
H65E H 0.7232 0.1072 0.6981 0.129 Uiso 0.253(15) 1 calc R . P D 2
H65F H 0.7656 0.0577 0.7113 0.129 Uiso 0.253(15) 1 calc R . P D 2
C64A C 0.7058(8) -0.0458(17) 0.6844(8) 0.100(7) Uani 0.253(15) 1 d D U P D 2
H64D H 0.7275 -0.0693 0.7032 0.150 Uiso 0.253(15) 1 calc R . P D 2
H64E H 0.6860 -0.0171 0.6915 0.150 Uiso 0.253(15) 1 calc R . P D 2
H64F H 0.6915 -0.0890 0.6695 0.150 Uiso 0.253(15) 1 calc R . P D 2
C75A C 0.6310(19) 0.4169(7) 0.4991(11) 0.066(9) Uani 0.077(6) 1 d D U P E 2
H75D H 0.6189 0.4276 0.4759 0.098 Uiso 0.077(6) 1 calc R . P E 2
H75E H 0.6121 0.4358 0.5093 0.098 Uiso 0.077(6) 1 calc R . P E 2
H75F H 0.6574 0.4454 0.5083 0.098 Uiso 0.077(6) 1 calc R . P E 2
C74A C 0.6023(8) 0.269(2) 0.4894(10) 0.078(10) Uani 0.077(6) 1 d D U P E 2
H74D H 0.5899 0.2799 0.4663 0.118 Uiso 0.077(6) 1 calc R . P E 2
H74E H 0.6124 0.2135 0.4930 0.118 Uiso 0.077(6) 1 calc R . P E 2
H74F H 0.5815 0.2771 0.4993 0.118 Uiso 0.077(6) 1 calc R . P E 2
C73A C 0.6709(8) 0.299(3) 0.4920(8) 0.084(10) Uani 0.077(6) 1 d D U P E 2
H73D H 0.6613 0.3086 0.4688 0.126 Uiso 0.077(6) 1 calc R . P E 2
H73E H 0.6964 0.3300 0.5027 0.126 Uiso 0.077(6) 1 calc R . P E 2
H73F H 0.6763 0.2416 0.4965 0.126 Uiso 0.077(6) 1 calc R . P E 2
C10A C 0.6323(7) 0.445(2) 0.7696(6) 0.102(8) Uani 0.176(7) 1 d D U P B 2
H10J H 0.6525 0.4269 0.7603 0.153 Uiso 0.176(7) 1 calc R . P B 2
H10K H 0.6273 0.5026 0.7659 0.153 Uiso 0.176(7) 1 calc R . P B 2
H10L H 0.6430 0.4337 0.7927 0.153 Uiso 0.176(7) 1 calc R . P B 2
C8A C 0.5898(11) 0.3088(4) 0.7566(7) 0.095(7) Uani 0.176(7) 1 d D U P B 2
H8AA H 0.5614 0.2909 0.7448 0.143 Uiso 0.176(7) 1 calc R . P B 2
H8AB H 0.6085 0.2828 0.7476 0.143 Uiso 0.176(7) 1 calc R . P B 2
H8AC H 0.5978 0.2940 0.7794 0.143 Uiso 0.176(7) 1 calc R . P B 2
C9A C 0.5633(7) 0.430(2) 0.7693(6) 0.107(8) Uani 0.176(7) 1 d D U P B 2
H9AA H 0.5366 0.4024 0.7599 0.160 Uiso 0.176(7) 1 calc R . P B 2
H9AB H 0.5750 0.4193 0.7925 0.160 Uiso 0.176(7) 1 calc R . P B 2
H9AC H 0.5593 0.4883 0.7656 0.160 Uiso 0.176(7) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 F1 1.9101(14) . ?
Cr1 F8 1.9156(15) . ?
Cr1 O7 1.940(2) . ?
Cr1 O9 1.955(2) . ?
Cr1 O36 1.9504(19) . ?
Cr1 O38 1.9587(19) . ?
Cr2 F1 1.9010(16) . ?
Cr2 F2 1.9034(15) . ?
Cr2 O8 1.950(2) . ?
Cr2 O10 1.950(2) . ?
Cr2 O11 1.947(2) . ?
Cr2 O13 1.957(2) . ?
Cr3 F2 1.9019(15) . ?
Cr3 F3 1.9044(16) . ?
Cr3 O12 1.948(2) . ?
Cr3 O14 1.951(2) . ?
Cr3 O15 1.945(2) . ?
Cr3 O17 1.946(2) . ?
Cr4 F3 1.9150(15) . ?
Cr4 F4 1.9144(16) . ?
Cr4 O16 1.940(2) . ?
Cr4 O18 1.950(2) . ?
Cr4 O19 1.943(2) . ?
Cr4 O21 1.942(2) . ?
Cr5 F4 1.9192(16) . ?
Cr5 F5 1.9091(15) . ?
Cr5 O20 1.945(2) . ?
Cr5 O22 1.947(2) . ?
Cr5 O23 1.953(2) . ?
Cr5 O25 1.954(2) . ?
Cr6 F5 1.9032(16) . ?
Cr6 F6 1.9036(15) . ?
Cr6 O24 1.952(2) . ?
Cr6 O26 1.948(2) . ?
Cr6 O27 1.949(2) . ?
Cr6 O29 1.956(2) . ?
Cr7 F6 1.9075(15) . ?
Cr7 F7 1.8986(15) . ?
Cr7 O28 1.948(2) . ?
Cr7 O30 1.950(2) . ?
Cr7 O31 1.953(2) . ?
Cr7 O33 1.947(2) . ?
Cr8 F7 1.9088(14) . ?
Cr8 F8 1.9171(15) . ?
Cr8 O32 1.947(2) . ?
Cr8 O34 1.954(2) . ?
Cr8 O35 1.9429(19) . ?
Cr8 O37 1.9522(19) . ?
O7 C1 1.245(4) . ?
O8 C1 1.247(4) . ?
O9 C6 1.255(4) . ?
O10 C6 1.252(4) . ?
O11 C11 1.237(4) . ?
O12 C11 1.233(4) . ?
O13 C19 1.242(4) . ?
O14 C19 1.247(4) . ?
O15 C27 1.234(4) . ?
O16 C27 1.223(4) . ?
O17 C35 1.250(4) . ?
O18 C35 1.243(4) . ?
O19 C43 1.239(4) . ?
O20 C43 1.247(4) . ?
O21 C51 1.247(4) . ?
O22 C51 1.247(4) . ?
O23 C56 1.242(4) . ?
O24 C56 1.247(4) . ?
O25 C61 1.243(4) . ?
O26 C61 1.255(4) . ?
O27 C66 1.250(4) . ?
O28 C66 1.251(3) . ?
O29 C71 1.253(3) . ?
O30 C71 1.261(3) . ?
O31 C76 1.255(4) . ?
O32 C76 1.244(4) . ?
O33 C84 1.248(4) . ?
O34 C84 1.258(4) . ?
O35 C92 1.257(3) . ?
O36 C92 1.248(3) . ?
O37 C97 1.254(3) . ?
O38 C97 1.255(3) . ?
C1 C2 1.517(4) . ?
C2 C3 1.475(9) . ?
C2 C4 1.601(8) . ?
C2 C5 1.522(7) . ?
C2 C4A 1.435(12) . ?
C2 C3A 1.572(12) . ?
C2 C5A 1.586(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.524(4) . ?
C7 C8 1.509(4) . ?
C7 C9 1.509(4) . ?
C7 C10 1.509(4) . ?
C7 C10A 1.509(4) . ?
C7 C8A 1.509(4) . ?
C7 C9A 1.509(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.515(3) . ?
C12 C13 1.513(3) . ?
C12 C15 1.515(3) . ?
C12 C17 1.516(3) . ?
C12 C14 1.515(3) . ?
C12 C16 1.513(3) . ?
C12 C18 1.515(3) . ?
C19 C20 1.518(3) . ?
C20 C21 1.519(3) . ?
C20 C23 1.517(3) . ?
C20 C25 1.517(3) . ?
C20 C22 1.518(3) . ?
C20 C24 1.519(3) . ?
C20 C26 1.519(3) . ?
C27 C28 1.515(3) . ?
C28 C29 1.514(3) . ?
C28 C31 1.514(3) . ?
C28 C33 1.514(3) . ?
C28 C30 1.515(3) . ?
C28 C32 1.515(3) . ?
C28 C34 1.515(3) . ?
C35 C36 1.511(3) . ?
C36 C38 1.510(3) . ?
C36 C40 1.516(3) . ?
C36 C42 1.510(3) . ?
C36 C37 1.514(3) . ?
C36 C39 1.509(3) . ?
C36 C41 1.511(3) . ?
C43 C44 1.518(2) . ?
C44 C45 1.515(3) . ?
C44 C47 1.519(3) . ?
C44 C49 1.520(3) . ?
C44 C46 1.521(3) . ?
C44 C48 1.514(3) . ?
C44 C50 1.515(3) . ?
C51 C52 1.521(4) . ?
C52 C53 1.533(6) . ?
C52 C54 1.522(6) . ?
C52 C55 1.517(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.523(4) . ?
C57 C58 1.503(7) . ?
C57 C59 1.536(7) . ?
C57 C60 1.496(6) . ?
C57 C58A 1.483(15) . ?
C57 C59A 1.496(15) . ?
C57 C60A 1.513(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.526(4) . ?
C62 C63 1.532(7) . ?
C62 C64 1.539(7) . ?
C62 C65 1.479(7) . ?
C62 C63A 1.529(13) . ?
C62 C65A 1.547(14) . ?
C62 C64A 1.476(14) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.518(5) . ?
C67 C68 1.526(6) . ?
C67 C69 1.520(6) . ?
C67 C70 1.507(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.517(4) . ?
C72 C73 1.518(3) . ?
C72 C74 1.518(3) . ?
C72 C75 1.517(3) . ?
C72 C75A 1.517(3) . ?
C72 C74A 1.517(3) . ?
C72 C73A 1.517(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.521(3) . ?
C77 C78 1.522(3) . ?
C77 C80 1.523(3) . ?
C77 C82 1.520(3) . ?
C77 C79 1.520(3) . ?
C77 C81 1.521(3) . ?
C77 C83 1.522(3) . ?
C84 C85 1.516(3) . ?
C85 C86 1.519(3) . ?
C85 C88 1.514(3) . ?
C85 C90 1.518(3) . ?
C85 C87 1.517(3) . ?
C85 C89 1.518(3) . ?
C85 C91 1.516(3) . ?
C92 C93 1.524(4) . ?
C93 C94 1.517(5) . ?
C93 C95 1.515(5) . ?
C93 C96 1.516(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.516(4) . ?
C98 C99 1.536(5) . ?
C98 C100 1.521(5) . ?
C98 C101 1.517(6) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
S1 O3 1.509(17) . ?
S1 O4 1.389(18) . ?
O1 S1A 1.481(17) . ?
O2 S1A 1.382(16) . ?
O6 S4 1.382(16) . ?
O74 S4 1.461(16) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C10A H10J 0.9800 . ?
C10A H10K 0.9800 . ?
C10A H10L 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Cr1 F8 90.44(6) . . ?
F1 Cr1 O7 92.84(8) . . ?
F1 Cr1 O9 90.34(8) . . ?
F1 Cr1 O36 177.32(8) . . ?
F1 Cr1 O38 85.27(7) . . ?
F8 Cr1 O7 175.98(8) . . ?
F8 Cr1 O9 89.87(8) . . ?
F8 Cr1 O36 90.44(7) . . ?
F8 Cr1 O38 90.07(7) . . ?
O7 Cr1 O9 92.44(9) . . ?
O7 Cr1 O36 86.39(8) . . ?
O7 Cr1 O38 87.88(9) . . ?
O9 Cr1 O38 175.61(8) . . ?
O36 Cr1 O9 87.12(9) . . ?
O36 Cr1 O38 97.27(8) . . ?
F1 Cr2 F2 88.80(7) . . ?
F1 Cr2 O8 92.08(9) . . ?
F1 Cr2 O10 90.69(8) . . ?
F1 Cr2 O11 178.56(9) . . ?
F1 Cr2 O13 90.75(9) . . ?
F2 Cr2 O8 178.64(9) . . ?
F2 Cr2 O10 89.29(8) . . ?
F2 Cr2 O11 92.20(8) . . ?
F2 Cr2 O13 91.72(8) . . ?
O8 Cr2 O13 87.24(10) . . ?
O10 Cr2 O8 91.74(10) . . ?
O10 Cr2 O13 178.27(10) . . ?
O11 Cr2 O8 86.94(10) . . ?
O11 Cr2 O10 88.29(10) . . ?
O11 Cr2 O13 90.25(11) . . ?
F2 Cr3 F3 90.08(7) . . ?
F2 Cr3 O12 91.12(9) . . ?
F2 Cr3 O14 92.23(8) . . ?
F2 Cr3 O15 176.85(9) . . ?
F2 Cr3 O17 89.94(9) . . ?
F3 Cr3 O12 178.41(9) . . ?
F3 Cr3 O14 90.60(9) . . ?
F3 Cr3 O15 93.04(9) . . ?
F3 Cr3 O17 90.79(8) . . ?
O12 Cr3 O14 90.38(12) . . ?
O15 Cr3 O12 85.76(11) . . ?
O15 Cr3 O14 87.37(11) . . ?
O15 Cr3 O17 90.39(12) . . ?
O17 Cr3 O12 88.18(11) . . ?
O17 Cr3 O14 177.42(11) . . ?
F3 Cr4 O16 92.42(9) . . ?
F3 Cr4 O18 90.32(8) . . ?
F3 Cr4 O19 176.48(9) . . ?
F3 Cr4 O21 87.42(8) . . ?
F4 Cr4 F3 91.84(7) . . ?
F4 Cr4 O16 175.55(9) . . ?
F4 Cr4 O18 89.97(9) . . ?
F4 Cr4 O19 90.73(9) . . ?
F4 Cr4 O21 90.28(8) . . ?
O16 Cr4 O18 91.29(11) . . ?
O16 Cr4 O19 85.07(11) . . ?
O16 Cr4 O21 88.63(11) . . ?
O19 Cr4 O18 87.27(11) . . ?
O21 Cr4 O18 177.74(10) . . ?
O21 Cr4 O19 94.98(10) . . ?
F4 Cr5 O20 92.33(8) . . ?
F4 Cr5 O22 90.03(8) . . ?
F4 Cr5 O23 177.96(8) . . ?
F4 Cr5 O25 90.34(8) . . ?
F5 Cr5 F4 89.63(6) . . ?
F5 Cr5 O20 177.29(8) . . ?
F5 Cr5 O22 87.51(8) . . ?
F5 Cr5 O23 92.03(8) . . ?
F5 Cr5 O25 91.10(8) . . ?
O20 Cr5 O22 94.35(9) . . ?
O20 Cr5 O23 86.04(10) . . ?
O20 Cr5 O25 87.02(9) . . ?
O22 Cr5 O23 88.87(10) . . ?
O22 Cr5 O25 178.56(9) . . ?
O23 Cr5 O25 90.80(10) . . ?
F5 Cr6 F6 89.36(7) . . ?
F5 Cr6 O24 93.24(8) . . ?
F5 Cr6 O26 91.43(8) . . ?
F5 Cr6 O27 179.41(9) . . ?
F5 Cr6 O29 89.39(8) . . ?
F6 Cr6 O24 177.40(9) . . ?
F6 Cr6 O26 90.34(8) . . ?
F6 Cr6 O27 90.32(8) . . ?
F6 Cr6 O29 92.34(7) . . ?
O24 Cr6 O29 87.72(9) . . ?
O26 Cr6 O24 89.57(10) . . ?
O26 Cr6 O27 88.08(10) . . ?
O26 Cr6 O29 177.21(9) . . ?
O27 Cr6 O24 87.08(10) . . ?
O27 Cr6 O29 91.12(10) . . ?
F6 Cr7 O28 92.44(8) . . ?
F6 Cr7 O30 90.94(8) . . ?
F6 Cr7 O31 178.20(8) . . ?
F6 Cr7 O33 89.37(8) . . ?
F7 Cr7 F6 88.97(7) . . ?
F7 Cr7 O28 177.89(8) . . ?
F7 Cr7 O30 90.40(8) . . ?
F7 Cr7 O31 92.01(8) . . ?
F7 Cr7 O33 91.16(8) . . ?
O28 Cr7 O30 91.16(9) . . ?
O28 Cr7 O31 86.63(9) . . ?
O30 Cr7 O31 87.54(9) . . ?
O33 Cr7 O28 87.28(9) . . ?
O33 Cr7 O30 178.42(9) . . ?
O33 Cr7 O31 92.12(10) . . ?
F7 Cr8 F8 89.12(6) . . ?
F7 Cr8 O32 93.77(8) . . ?
F7 Cr8 O34 90.25(8) . . ?
F7 Cr8 O35 177.85(9) . . ?
F7 Cr8 O37 85.30(7) . . ?
F8 Cr8 O32 176.30(8) . . ?
F8 Cr8 O34 90.38(8) . . ?
F8 Cr8 O35 90.80(8) . . ?
F8 Cr8 O37 90.48(7) . . ?
O32 Cr8 O34 91.92(10) . . ?
O32 Cr8 O37 87.46(9) . . ?
O35 Cr8 O32 86.40(9) . . ?
O35 Cr8 O34 87.60(9) . . ?
O35 Cr8 O37 96.85(9) . . ?
O37 Cr8 O34 175.46(9) . . ?
Cr2 F1 Cr1 124.81(8) . . ?
Cr3 F2 Cr2 124.48(8) . . ?
Cr3 F3 Cr4 124.17(8) . . ?
Cr4 F4 Cr5 124.22(8) . . ?
Cr6 F5 Cr5 124.07(8) . . ?
Cr6 F6 Cr7 123.58(8) . . ?
Cr7 F7 Cr8 123.57(8) . . ?
Cr1 F8 Cr8 124.59(7) . . ?
C1 O7 Cr1 134.81(19) . . ?
C1 O8 Cr2 133.7(2) . . ?
C6 O9 Cr1 132.93(19) . . ?
C6 O10 Cr2 135.4(2) . . ?
C11 O11 Cr2 134.7(2) . . ?
C11 O12 Cr3 134.8(2) . . ?
C19 O13 Cr2 133.8(2) . . ?
C19 O14 Cr3 135.24(19) . . ?
C27 O15 Cr3 133.9(2) . . ?
C27 O16 Cr4 136.2(2) . . ?
C35 O17 Cr3 135.0(2) . . ?
C35 O18 Cr4 133.9(2) . . ?
C43 O19 Cr4 134.6(2) . . ?
C43 O20 Cr5 133.1(2) . . ?
C51 O21 Cr4 133.8(2) . . ?
C51 O22 Cr5 132.8(2) . . ?
C56 O23 Cr5 131.7(2) . . ?
C56 O24 Cr6 135.2(2) . . ?
C61 O25 Cr5 136.28(19) . . ?
C61 O26 Cr6 131.1(2) . . ?
C66 O27 Cr6 129.7(2) . . ?
C66 O28 Cr7 133.9(2) . . ?
C71 O29 Cr6 135.74(19) . . ?
C71 O30 Cr7 129.06(19) . . ?
C76 O31 Cr7 130.7(2) . . ?
C76 O32 Cr8 134.25(19) . . ?
C84 O33 Cr7 135.1(2) . . ?
C84 O34 Cr8 129.7(2) . . ?
C92 O35 Cr8 133.43(19) . . ?
C92 O36 Cr1 134.32(18) . . ?
C97 O37 Cr8 130.75(17) . . ?
C97 O38 Cr1 130.85(18) . . ?
O7 C1 O8 125.7(3) . . ?
O7 C1 C2 116.8(3) . . ?
O8 C1 C2 117.4(3) . . ?
C1 C2 C4 101.8(4) . . ?
C1 C2 C5 112.2(4) . . ?
C1 C2 C3A 106.7(10) . . ?
C1 C2 C5A 102.8(6) . . ?
C3 C2 C1 114.0(7) . . ?
C3 C2 C4 109.7(8) . . ?
C3 C2 C5 115.0(6) . . ?
C5 C2 C4 102.6(5) . . ?
C4A C2 C1 115.8(8) . . ?
C4A C2 C3A 112.8(14) . . ?
C4A C2 C5A 113.5(10) . . ?
C3A C2 C5A 104.0(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 C7 116.7(3) . . ?
O10 C6 O9 125.4(3) . . ?
O10 C6 C7 117.9(3) . . ?
C8 C7 C6 111.7(3) . . ?
C8 C7 C9 109.7(5) . . ?
C8 C7 C10 112.2(5) . . ?
C9 C7 C6 107.6(3) . . ?
C9 C7 C10 107.8(6) . . ?
C10 C7 C6 107.6(3) . . ?
C10A C7 C6 113.2(10) . . ?
C10A C7 C8A 121.8(19) . . ?
C10A C7 C9A 106.0(19) . . ?
C8A C7 C6 107.1(11) . . ?
C9A C7 C6 103.9(10) . . ?
C9A C7 C8A 103.0(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C12 117.2(3) . . ?
O12 C11 O11 125.3(3) . . ?
O12 C11 C12 117.5(3) . . ?
C11 C12 C15 111.4(4) . . ?
C11 C12 C17 104.6(4) . . ?
C11 C12 C14 100.5(6) . . ?
C13 C12 C11 111.2(4) . . ?
C13 C12 C15 110.1(2) . . ?
C13 C12 C17 109.9(2) . . ?
C15 C12 C17 109.4(2) . . ?
C16 C12 C11 116.5(7) . . ?
C16 C12 C14 110.0(3) . . ?
C16 C12 C18 110.0(3) . . ?
C18 C12 C11 109.6(6) . . ?
C18 C12 C14 109.8(3) . . ?
O13 C19 O14 124.8(3) . . ?
O13 C19 C20 117.9(3) . . ?
O14 C19 C20 117.2(3) . . ?
C19 C20 C24 108.8(6) . . ?
C21 C20 C19 111.5(4) . . ?
C23 C20 C19 108.7(4) . . ?
C23 C20 C21 107.8(4) . . ?
C25 C20 C19 108.2(4) . . ?
C25 C20 C21 112.5(6) . . ?
C25 C20 C23 108.1(4) . . ?
C22 C20 C19 108.2(7) . . ?
C22 C20 C24 107.9(4) . . ?
C22 C20 C26 119.0(9) . . ?
C26 C20 C19 104.8(6) . . ?
C26 C20 C24 107.8(4) . . ?
O15 C27 C28 117.2(3) . . ?
O16 C27 O15 125.5(3) . . ?
O16 C27 C28 117.3(3) . . ?
C29 C28 C27 111.2(3) . . ?
C31 C28 C27 109.7(3) . . ?
C31 C28 C29 110.1(2) . . ?
C31 C28 C33 110.4(2) . . ?
C33 C28 C27 105.1(3) . . ?
C33 C28 C29 110.2(2) . . ?
C30 C28 C27 106.7(8) . . ?
C30 C28 C32 110.1(3) . . ?
C30 C28 C34 110.0(3) . . ?
C32 C28 C27 112.0(7) . . ?
C32 C28 C34 110.0(3) . . ?
C34 C28 C27 108.0(7) . . ?
O17 C35 C36 116.2(3) . . ?
O18 C35 O17 125.5(3) . . ?
O18 C35 C36 118.3(3) . . ?
C35 C36 C40 108.3(4) . . ?
C35 C36 C37 99.6(5) . . ?
C38 C36 C35 109.3(4) . . ?
C38 C36 C40 108.1(2) . . ?
C42 C36 C35 113.0(4) . . ?
C42 C36 C38 109.7(3) . . ?
C42 C36 C40 108.3(3) . . ?
C39 C36 C35 119.3(6) . . ?
C39 C36 C37 108.8(3) . . ?
C39 C36 C41 109.2(3) . . ?
C41 C36 C35 110.8(5) . . ?
C41 C36 C37 108.3(3) . . ?
O19 C43 O20 125.4(2) . . ?
O19 C43 C44 117.3(3) . . ?
O20 C43 C44 117.3(3) . . ?
C43 C44 C47 110.0(4) . . ?
C43 C44 C49 102.7(4) . . ?
C43 C44 C46 109.5(3) . . ?
C45 C44 C43 115.4(4) . . ?
C45 C44 C47 109.9(2) . . ?
C45 C44 C49 109.7(2) . . ?
C47 C44 C49 108.7(2) . . ?
C48 C44 C43 111.9(3) . . ?
C48 C44 C46 109.4(2) . . ?
C48 C44 C50 110.7(2) . . ?
C50 C44 C43 106.1(3) . . ?
C50 C44 C46 109.1(2) . . ?
O21 C51 C52 117.1(3) . . ?
O22 C51 O21 125.3(3) . . ?
O22 C51 C52 117.5(3) . . ?
C51 C52 C53 110.0(3) . . ?
C51 C52 C54 103.6(3) . . ?
C54 C52 C53 111.6(4) . . ?
C55 C52 C51 110.7(4) . . ?
C55 C52 C53 110.1(4) . . ?
C55 C52 C54 110.7(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O23 C56 O24 125.7(3) . . ?
O23 C56 C57 117.9(3) . . ?
O24 C56 C57 116.4(3) . . ?
C56 C57 C59 107.5(3) . . ?
C58 C57 C56 107.1(4) . . ?
C58 C57 C59 108.7(6) . . ?
C60 C57 C56 111.8(4) . . ?
C60 C57 C58 113.6(6) . . ?
C60 C57 C59 108.1(5) . . ?
C58A C57 C56 110.4(12) . . ?
C58A C57 C59A 115(2) . . ?
C58A C57 C60A 114(2) . . ?
C59A C57 C56 105.9(13) . . ?
C59A C57 C60A 104(2) . . ?
C60A C57 C56 105.9(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 O26 125.6(3) . . ?
O25 C61 C62 117.1(3) . . ?
O26 C61 C62 117.2(3) . . ?
C61 C62 C63 106.0(4) . . ?
C61 C62 C64 107.0(5) . . ?
C61 C62 C63A 104.7(8) . . ?
C61 C62 C65A 104.1(11) . . ?
C63 C62 C64 106.3(5) . . ?
C65 C62 C61 113.0(5) . . ?
C65 C62 C63 112.7(6) . . ?
C65 C62 C64 111.3(7) . . ?
C63A C62 C65A 101.9(15) . . ?
C64A C62 C61 117.9(12) . . ?
C64A C62 C63A 118.7(14) . . ?
C64A C62 C65A 107.4(19) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O27 C66 O28 125.9(3) . . ?
O27 C66 C67 115.8(3) . . ?
O28 C66 C67 118.3(3) . . ?
C66 C67 C68 107.5(3) . . ?
C66 C67 C69 110.8(3) . . ?
C69 C67 C68 111.1(4) . . ?
C70 C67 C66 108.1(3) . . ?
C70 C67 C68 108.4(4) . . ?
C70 C67 C69 110.7(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O29 C71 O30 124.8(3) . . ?
O29 C71 C72 118.4(2) . . ?
O30 C71 C72 116.8(3) . . ?
C71 C72 C73 105.6(3) . . ?
C71 C72 C74 111.2(3) . . ?
C71 C72 C75 109.3(3) . . ?
C71 C72 C75A 110.1(18) . . ?
C71 C72 C74A 108.5(18) . . ?
C71 C72 C73A 104.0(15) . . ?
C74 C72 C73 110.0(4) . . ?
C75 C72 C73 109.7(5) . . ?
C75 C72 C74 110.9(4) . . ?
C74A C72 C75A 119(3) . . ?
C74A C72 C73A 104.5(3) . . ?
C73A C72 C75A 109(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O31 C76 C77 116.6(3) . . ?
O32 C76 O31 125.9(3) . . ?
O32 C76 C77 117.5(3) . . ?
C76 C77 C78 110.6(4) . . ?
C76 C77 C80 104.8(4) . . ?
C76 C77 C81 111.6(6) . . ?
C76 C77 C83 101.4(6) . . ?
C78 C77 C80 109.8(2) . . ?
C82 C77 C76 111.2(4) . . ?
C82 C77 C78 110.3(2) . . ?
C82 C77 C80 110.0(2) . . ?
C79 C77 C76 113.1(6) . . ?
C79 C77 C81 110.3(3) . . ?
C79 C77 C83 110.2(3) . . ?
C81 C77 C83 110.0(3) . . ?
O33 C84 O34 126.1(3) . . ?
O33 C84 C85 117.6(3) . . ?
O34 C84 C85 116.3(3) . . ?
C84 C85 C86 106.7(4) . . ?
C84 C85 C90 107.5(4) . . ?
C84 C85 C87 103.2(6) . . ?
C84 C85 C89 106.2(5) . . ?
C88 C85 C84 113.6(4) . . ?
C88 C85 C86 109.7(3) . . ?
C88 C85 C90 110.1(3) . . ?
C90 C85 C86 109.2(3) . . ?
C87 C85 C89 109.6(3) . . ?
C91 C85 C84 118.0(6) . . ?
C91 C85 C87 109.7(3) . . ?
C91 C85 C89 109.7(3) . . ?
O35 C92 C93 116.9(3) . . ?
O36 C92 O35 125.0(2) . . ?
O36 C92 C93 118.1(3) . . ?
C94 C93 C92 104.9(3) . . ?
C95 C93 C92 110.8(3) . . ?
C95 C93 C94 110.8(4) . . ?
C95 C93 C96 110.2(3) . . ?
C96 C93 C92 110.6(3) . . ?
C96 C93 C94 109.5(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O37 C97 O38 124.2(3) . . ?
O37 C97 C98 117.8(3) . . ?
O38 C97 C98 117.9(3) . . ?
C97 C98 C99 104.1(2) . . ?
C97 C98 C100 112.0(3) . . ?
C97 C98 C101 111.8(3) . . ?
C100 C98 C99 109.8(3) . . ?
C101 C98 C99 108.7(3) . . ?
C101 C98 C100 110.2(4) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10D 109.5 . . ?
C98 C100 H10E 109.5 . . ?
C98 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C98 C101 H10G 109.5 . . ?
C98 C101 H10H 109.5 . . ?
C98 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O4 S1 O3 110.6(13) . . ?
O6 S4 O74 113.9(13) . . ?
O2 S1A O1 112.6(12) . . ?
C2 C4A H4AA 109.5 . . ?
C2 C4A H4AB 109.5 . . ?
C2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C3A H3AA 109.5 . . ?
C2 C3A H3AB 109.5 . . ?
C2 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2 C5A H5AA 109.5 . . ?
C2 C5A H5AB 109.5 . . ?
C2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C57 C58A H58D 109.5 . . ?
C57 C58A H58E 109.5 . . ?
C57 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57 C59A H59D 109.5 . . ?
C57 C59A H59E 109.5 . . ?
C57 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57 C60A H60D 109.5 . . ?
C57 C60A H60E 109.5 . . ?
C57 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C62 C63A H63D 109.5 . . ?
C62 C63A H63E 109.5 . . ?
C62 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C65A H65D 109.5 . . ?
C62 C65A H65E 109.5 . . ?
C62 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C62 C64A H64D 109.5 . . ?
C62 C64A H64E 109.5 . . ?
C62 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C72 C75A H75D 109.5 . . ?
C72 C75A H75E 109.5 . . ?
C72 C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C72 C74A H74D 109.5 . . ?
C72 C74A H74E 109.5 . . ?
C72 C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C72 C73A H73D 109.5 . . ?
C72 C73A H73E 109.5 . . ?
C72 C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C7 C10A H10J 109.5 . . ?
C7 C10A H10K 109.5 . . ?
C7 C10A H10L 109.5 . . ?
H10J C10A H10K 109.5 . . ?
H10J C10A H10L 109.5 . . ?
H10K C10A H10L 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
