# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_arepw1378
_database_code_depnum_ccdc_archive 'CCDC 1859929'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_arepw1378           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        241 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT910_arepw1378           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          54 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.
;
# end Validation Reply Form
_audit_creation_date             2018-02-21
_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, 0.74(Cl2)'
_chemical_formula_sum            'C80 H144 Cl1.50 Cr8 F8 O32'
_chemical_formula_weight         2238.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144Cl2
_chemical_oxdiff_usercomment     DS17_275
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'
Cl Cl 0.1484 0.1585 '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                   34.8424(9)
_cell_length_b                   16.5213(3)
_cell_length_c                   44.0605(19)
_cell_angle_alpha                90
_cell_angle_beta                 111.359(4)
_cell_angle_gamma                90
_cell_volume                     23621.0(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17520
_cell_measurement_temperature    149.9(5)
_cell_measurement_theta_max      26.3070
_cell_measurement_theta_min      3.6570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60357
_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    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9355
_exptl_crystal_preparation       'Product put into Cl2 atmosphere.'
_exptl_crystal_recrystallization_method 'Product crystallized from 1Br-Decane.'
_exptl_crystal_size_max          0.4
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            49902
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.392
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  53.00   1.00   27.50    --  -18.62  37.00-120.00   32
  2  ω    -18.00  23.00   1.00   27.50    --  -18.62 -99.00-180.00   41
  3  ω      3.00  69.00   1.00   27.50    --   20.18  57.00  60.00   66
  4  ω    -11.00  87.00   1.00   27.50    --   20.18  77.00 -60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0165533000
_diffrn_orient_matrix_UB_12      0.0074086000
_diffrn_orient_matrix_UB_13      0.0053747000
_diffrn_orient_matrix_UB_21      -0.0142251000
_diffrn_orient_matrix_UB_22      -0.0116724000
_diffrn_orient_matrix_UB_23      -0.0154943000
_diffrn_orient_matrix_UB_31      0.0010652000
_diffrn_orient_matrix_UB_32      -0.0406692000
_diffrn_orient_matrix_UB_33      0.0054340000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19747
_reflns_number_total             24024
_reflns_odcompleteness_completeness 99.43
_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 1.171.39.21a (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         1.342
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         24024
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.064
_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)+(0.0608P)²+64.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1324
_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. Cl2 molecule is described as disordered over 2 positions, with Cl-Cl bond distances restrained using SADI commands.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44-C40 \\sim C44-C42 \\sim C40-C42 \\sim C43-C39 \\sim C43-C41 \\sim C39-C41
 with sigma of 0.04
 C38-C37 \\sim C38-C44 \\sim C38-C40 \\sim C38-C42 \\sim C38-C43 \\sim C38-C39
\\sim C38-C41
 with sigma of 0.02
 C14-C12 \\sim C14-C16 \\sim C12-C16 \\sim C15-C13 \\sim C15-C11 \\sim C13-C11
 with sigma of 0.04
 C10-C9 \\sim C10-C14 \\sim C10-C12 \\sim C10-C16 \\sim C10-C15 \\sim C10-C13
\\sim C10-C11
 with sigma of 0.02
 C58-C60 \\sim C58-C56 \\sim C60-C56 \\sim C57-C59 \\sim C57-C55 \\sim C59-C55
 with sigma of 0.04
 C54-C53 \\sim C54-C58 \\sim C54-C60 \\sim C54-C56 \\sim C54-C57 \\sim C54-C59
\\sim C54-C55
 with sigma of 0.02
 C7-C5 \\sim C7-C3 \\sim C5-C3 \\sim C8-C6 \\sim C8-C4 \\sim C6-C4
 with sigma of 0.04
 C2-C1 \\sim C2-C7 \\sim C2-C5 \\sim C2-C3 \\sim C2-C8 \\sim C2-C6 \\sim C2-C4
 with sigma of 0.02
 C47-C49 \\sim C47-C51 \\sim C49-C51 \\sim C48-C50 \\sim C48-C52 \\sim C50-C52
 with sigma of 0.004
 C46-C45 \\sim C46-C47 \\sim C46-C49 \\sim C46-C51 \\sim C46-C48 \\sim C46-C50
\\sim C46-C52
 with sigma of 0.02
 Cl4-Cl3 \\sim Cl2-Cl1
 with sigma of 0.02
 Cl2-Cl1 \\sim Cl4-Cl3
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C38, C40, C42, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C10, C12, C14, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C10, C11, C13, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C54, C56, C58, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C54, C55, C57, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C39, C41, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C67, C68, C69, C70
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C63, C64, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C46, C47, C49, C51
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C46, C48, C50, C52
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(Cl3)=Sof(Cl4)=FVAR(1)
 Sof(Cl1)=Sof(Cl2)=FVAR(2)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=1-FVAR(3)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(3)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=1-FVAR(4)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(4)
 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(5)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=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)=1-FVAR(6)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(6)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=1-FVAR(7)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(7)
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), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), 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), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C85(H85A,H85B,H85C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,
 H90B,H90C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C),
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,
 H51B,H51C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C),
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C52(H52A,
 H52B,H52C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C)
;
_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 0.30150(2) 0.38206(3) 0.39662(2) 0.02106(10) Uani 1 1 d . . . . .
Cr2 Cr 0.33955(2) 0.51462(3) 0.35698(2) 0.02014(10) Uani 1 1 d . . . . .
Cr3 Cr 0.42441(2) 0.51961(2) 0.33599(2) 0.01917(10) Uani 1 1 d . . . . .
Cr4 Cr 0.50079(2) 0.38807(3) 0.34030(2) 0.02476(10) Uani 1 1 d . . . . .
Cr5 Cr 0.51831(2) 0.19154(3) 0.36260(2) 0.02620(11) Uani 1 1 d . . . . .
Cr6 Cr 0.46777(2) 0.05096(3) 0.38977(2) 0.02420(10) Uani 1 1 d . . . . .
Cr7 Cr 0.38751(2) 0.04945(3) 0.41609(2) 0.02088(10) Uani 1 1 d . . . . .
Cr8 Cr 0.31072(2) 0.18098(3) 0.40917(2) 0.02201(10) Uani 1 1 d . . . . .
F1 F 0.34528(4) 0.42358(9) 0.38516(4) 0.0215(3) Uani 1 1 d . . . . .
F2 F 0.37811(4) 0.46532(9) 0.34065(4) 0.0212(3) Uani 1 1 d . . . . .
F3 F 0.45897(4) 0.42840(9) 0.35451(4) 0.0226(3) Uani 1 1 d . . . . .
F4 F 0.48260(4) 0.28060(9) 0.34385(4) 0.0231(3) Uani 1 1 d . . . . .
F5 F 0.48427(5) 0.16049(9) 0.38619(4) 0.0231(3) Uani 1 1 d . . . . .
F6 F 0.41407(5) 0.08477(9) 0.38709(4) 0.0232(3) Uani 1 1 d . . . . .
F7 F 0.36685(4) 0.15655(9) 0.41629(4) 0.0225(3) Uani 1 1 d . . . . .
F8 F 0.31467(5) 0.27592(9) 0.38593(4) 0.0233(3) Uani 1 1 d . . . . .
O1 O 0.28830(6) 0.48981(12) 0.40854(5) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.30195(6) 0.57136(12) 0.37339(5) 0.0317(5) Uani 1 1 d . . . . .
O3 O 0.26278(6) 0.39415(12) 0.35179(5) 0.0297(5) Uani 1 1 d . . . . .
O4 O 0.29401(6) 0.46078(14) 0.32297(5) 0.0335(5) Uani 1 1 d . . . . .
O5 O 0.33216(6) 0.60524(12) 0.32708(5) 0.0286(4) Uani 1 1 d . . . . .
O6 O 0.38919(6) 0.61134(11) 0.31514(5) 0.0260(4) Uani 1 1 d . . . . .
O7 O 0.38492(6) 0.56136(11) 0.39357(5) 0.0246(4) Uani 1 1 d . . . . .
O8 O 0.44141(6) 0.55826(11) 0.38106(5) 0.0245(4) Uani 1 1 d . . . . .
O9 O 0.46972(6) 0.58213(12) 0.33216(5) 0.0298(4) Uani 1 1 d . . . . .
O10 O 0.52120(7) 0.49687(13) 0.33724(7) 0.0444(6) Uani 1 1 d . . . . .
O11 O 0.41024(6) 0.47291(13) 0.29246(5) 0.0286(4) Uani 1 1 d . . . . .
O12 O 0.46271(6) 0.39136(13) 0.29495(5) 0.0324(5) Uani 1 1 d . . . . .
O13 O 0.54308(7) 0.34879(14) 0.32468(6) 0.0434(6) Uani 1 1 d . . . . .
O14 O 0.55355(8) 0.21980(14) 0.33836(7) 0.0473(6) Uani 1 1 d . . . . .
O15 O 0.54022(6) 0.38631(13) 0.38532(6) 0.0408(6) Uani 1 1 d . . . . .
O16 O 0.55258(7) 0.25740(14) 0.39941(6) 0.0412(6) Uani 1 1 d . . . . .
O17 O 0.55718(7) 0.10381(14) 0.38099(7) 0.0513(7) Uani 1 1 d . . . . .
O18 O 0.52144(7) 0.00805(13) 0.39370(6) 0.0411(6) Uani 1 1 d . . . . .
O19 O 0.48632(8) 0.12355(13) 0.32598(5) 0.0388(5) Uani 1 1 d . . . . .
O20 O 0.44801(7) 0.03910(13) 0.34239(5) 0.0364(5) Uani 1 1 d . . . . .
O21 O 0.45248(8) -0.06163(12) 0.39170(6) 0.0395(5) Uani 1 1 d . . . . .
O22 O 0.40628(6) -0.06171(11) 0.41580(5) 0.0294(4) Uani 1 1 d . . . . .
O23 O 0.48871(6) 0.06676(13) 0.43682(5) 0.0309(5) Uani 1 1 d . . . . .
O24 O 0.43591(6) 0.08153(12) 0.45349(4) 0.0262(4) Uani 1 1 d . . . . .
O25 O 0.36164(6) 0.01123(12) 0.44618(5) 0.0294(4) Uani 1 1 d . . . . .
O26 O 0.30395(6) 0.08492(12) 0.43267(5) 0.0312(5) Uani 1 1 d . . . . .
O27 O 0.33819(6) 0.01930(12) 0.37855(5) 0.0288(4) Uani 1 1 d . . . . .
O28 O 0.29165(6) 0.11902(12) 0.36860(5) 0.0293(4) Uani 1 1 d . . . . .
O29 O 0.25330(6) 0.20674(12) 0.40161(5) 0.0312(5) Uani 1 1 d . . . . .
O30 O 0.25510(6) 0.34177(12) 0.40719(5) 0.0301(4) Uani 1 1 d . . . . .
O31 O 0.32952(6) 0.23850(12) 0.45109(5) 0.0265(4) Uani 1 1 d . . . . .
O32 O 0.33923(6) 0.36911(12) 0.44171(5) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.28833(9) 0.55751(18) 0.39565(8) 0.0300(6) Uani 1 1 d D . . . .
C2 C 0.27118(13) 0.6288(2) 0.40859(11) 0.0563(10) Uani 1 1 d D U . . .
C9 C 0.26578(10) 0.4174(2) 0.32558(8) 0.0392(8) Uani 1 1 d D . . . .
C10 C 0.23209(15) 0.3899(4) 0.29385(11) 0.1034(18) Uani 1 1 d D U . . .
C17 C 0.35258(8) 0.63058(15) 0.31065(6) 0.0207(5) Uani 1 1 d . . . . .
C18 C 0.33031(9) 0.68661(18) 0.28219(7) 0.0283(6) Uani 1 1 d . . . . .
C19 C 0.29931(10) 0.7401(2) 0.28981(8) 0.0378(7) Uani 1 1 d . . . . .
H19A H 0.2803 0.7067 0.2953 0.057 Uiso 1 1 calc R . . . .
H19B H 0.3136 0.7749 0.3078 0.057 Uiso 1 1 calc R . . . .
H19C H 0.2845 0.7723 0.2711 0.057 Uiso 1 1 calc R . . . .
C20 C 0.30742(13) 0.6294(2) 0.25400(8) 0.0568(11) Uani 1 1 d . . . . .
H20A H 0.2883 0.5971 0.2598 0.085 Uiso 1 1 calc R . . . .
H20B H 0.2927 0.6606 0.2349 0.085 Uiso 1 1 calc R . . . .
H20C H 0.3269 0.5948 0.2496 0.085 Uiso 1 1 calc R . . . .
C21 C 0.36079(12) 0.7384(3) 0.27340(10) 0.0543(10) Uani 1 1 d . . . . .
H21A H 0.3801 0.7040 0.2687 0.082 Uiso 1 1 calc R . . . .
H21B H 0.3462 0.7707 0.2546 0.082 Uiso 1 1 calc R . . . .
H21C H 0.3753 0.7732 0.2914 0.082 Uiso 1 1 calc R . . . .
C22 C 0.42322(8) 0.55530(15) 0.40113(6) 0.0222(6) Uani 1 1 d . . . . .
C23 C 0.44946(10) 0.53821(18) 0.43672(7) 0.0335(7) Uani 1 1 d . . . . .
C24 C 0.42727(14) 0.5625(3) 0.45927(8) 0.0574(11) Uani 1 1 d . . . . .
H24A H 0.4445 0.5510 0.4814 0.086 Uiso 1 1 calc R . . . .
H24B H 0.4212 0.6194 0.4569 0.086 Uiso 1 1 calc R . . . .
H24C H 0.4020 0.5325 0.4537 0.086 Uiso 1 1 calc R . . . .
C25 C 0.49160(12) 0.5796(3) 0.44640(9) 0.0587(11) Uani 1 1 d . . . . .
H25A H 0.5049 0.5631 0.4317 0.088 Uiso 1 1 calc R . . . .
H25B H 0.4880 0.6372 0.4453 0.088 Uiso 1 1 calc R . . . .
H25C H 0.5084 0.5643 0.4682 0.088 Uiso 1 1 calc R . . . .
C26 C 0.45487(12) 0.4455(2) 0.43786(9) 0.0455(9) Uani 1 1 d . . . . .
H26A H 0.4689 0.4297 0.4236 0.068 Uiso 1 1 calc R . . . .
H26B H 0.4708 0.4290 0.4597 0.068 Uiso 1 1 calc R . . . .
H26C H 0.4283 0.4200 0.4309 0.068 Uiso 1 1 calc R . . . .
C27 C 0.50599(9) 0.56623(18) 0.33488(7) 0.0286(6) Uani 1 1 d . . . . .
C28 C 0.53415(10) 0.6382(2) 0.33660(10) 0.0450(9) Uani 1 1 d . . . . .
C29 C 0.50984(17) 0.7064(3) 0.31569(19) 0.124(3) Uani 1 1 d . . . . .
H29A H 0.4875 0.7207 0.3224 0.185 Uiso 1 1 calc R . . . .
H29B H 0.5275 0.7525 0.3180 0.185 Uiso 1 1 calc R . . . .
H29C H 0.4991 0.6896 0.2933 0.185 Uiso 1 1 calc R . . . .
C30 C 0.57029(13) 0.6122(3) 0.32732(12) 0.0676(13) Uani 1 1 d . . . . .
H30A H 0.5848 0.5688 0.3413 0.101 Uiso 1 1 calc R . . . .
H30B H 0.5603 0.5942 0.3051 0.101 Uiso 1 1 calc R . . . .
H30C H 0.5886 0.6572 0.3298 0.101 Uiso 1 1 calc R . . . .
C31 C 0.55043(14) 0.6656(3) 0.37261(13) 0.0771(16) Uani 1 1 d . . . . .
H31A H 0.5660 0.6225 0.3861 0.116 Uiso 1 1 calc R . . . .
H31B H 0.5678 0.7122 0.3751 0.116 Uiso 1 1 calc R . . . .
H31C H 0.5276 0.6793 0.3789 0.116 Uiso 1 1 calc R . . . .
C32 C 0.42808(9) 0.42371(17) 0.28023(7) 0.0256(6) Uani 1 1 d . . . . .
C33 C 0.40555(11) 0.4019(2) 0.24432(8) 0.0431(8) Uani 1 1 d . . . . .
C34 C 0.39514(19) 0.4800(3) 0.22463(10) 0.0849(17) Uani 1 1 d . . . . .
H34A H 0.3786 0.5139 0.2327 0.127 Uiso 1 1 calc R . . . .
H34B H 0.4201 0.5079 0.2267 0.127 Uiso 1 1 calc R . . . .
H34C H 0.3802 0.4675 0.2021 0.127 Uiso 1 1 calc R . . . .
C35 C 0.36497(15) 0.3605(4) 0.24159(12) 0.0880(18) Uani 1 1 d . . . . .
H35A H 0.3492 0.3962 0.2497 0.132 Uiso 1 1 calc R . . . .
H35B H 0.3495 0.3478 0.2192 0.132 Uiso 1 1 calc R . . . .
H35C H 0.3709 0.3115 0.2542 0.132 Uiso 1 1 calc R . . . .
C36 C 0.43162(16) 0.3482(3) 0.23185(10) 0.0737(14) Uani 1 1 d . . . . .
H36A H 0.4381 0.2991 0.2444 0.111 Uiso 1 1 calc R . . . .
H36B H 0.4167 0.3355 0.2094 0.111 Uiso 1 1 calc R . . . .
H36C H 0.4567 0.3759 0.2339 0.111 Uiso 1 1 calc R . . . .
C37 C 0.55968(9) 0.28183(19) 0.32501(7) 0.0297(6) Uani 1 1 d D . . . .
C38 C 0.58949(12) 0.2758(3) 0.30702(10) 0.0575(9) Uani 1 1 d D U . . .
C45 C 0.55924(8) 0.33135(19) 0.40419(7) 0.0298(6) Uani 1 1 d D . . . .
C46 C 0.59455(10) 0.3567(2) 0.43539(8) 0.0486(9) Uani 1 1 d D U . . .
C53 C 0.55298(9) 0.03439(18) 0.39042(7) 0.0317(7) Uani 1 1 d D . . . .
C54 C 0.58906(11) -0.0236(2) 0.39687(10) 0.0527(10) Uani 1 1 d D U . . .
C61 C 0.45962(9) 0.06933(18) 0.32124(7) 0.0299(6) Uani 1 1 d . . . . .
C62 C 0.44062(12) 0.0369(3) 0.28634(8) 0.0532(9) Uani 1 1 d . U . . .
C63 C 0.47478(16) 0.0050(4) 0.27674(13) 0.0982(19) Uani 1 1 d . U . . .
H63A H 0.4952 0.0463 0.2799 0.147 Uiso 1 1 calc R . . . .
H63B H 0.4871 -0.0412 0.2899 0.147 Uiso 1 1 calc R . . . .
H63C H 0.4640 -0.0106 0.2542 0.147 Uiso 1 1 calc R . . . .
C64 C 0.4216(2) 0.1088(4) 0.26363(12) 0.1008(18) Uani 1 1 d . U . . .
H64A H 0.4427 0.1477 0.2652 0.151 Uiso 1 1 calc R . . . .
H64B H 0.4095 0.0899 0.2416 0.151 Uiso 1 1 calc R . . . .
H64C H 0.4008 0.1337 0.2700 0.151 Uiso 1 1 calc R . . . .
C65 C 0.40628(17) -0.0208(4) 0.28273(12) 0.0909(17) Uani 1 1 d . U . . .
H65A H 0.3860 0.0051 0.2895 0.136 Uiso 1 1 calc R . . . .
H65B H 0.3938 -0.0371 0.2603 0.136 Uiso 1 1 calc R . . . .
H65C H 0.4169 -0.0676 0.2961 0.136 Uiso 1 1 calc R . . . .
C66 C 0.42720(9) -0.09582(17) 0.40167(7) 0.0294(6) Uani 1 1 d . . . . .
C67 C 0.41990(11) -0.18605(18) 0.39416(8) 0.0393(7) Uani 1 1 d . U . . .
C68 C 0.45835(15) -0.2255(2) 0.39258(13) 0.0686(12) Uani 1 1 d . U . . .
H68A H 0.4802 -0.2216 0.4135 0.103 Uiso 1 1 calc R . . . .
H68B H 0.4528 -0.2815 0.3867 0.103 Uiso 1 1 calc R . . . .
H68C H 0.4664 -0.1985 0.3765 0.103 Uiso 1 1 calc R . . . .
C69 C 0.38431(18) -0.1899(3) 0.36224(12) 0.0889(17) Uani 1 1 d . U . . .
H69A H 0.3607 -0.1642 0.3644 0.133 Uiso 1 1 calc R . . . .
H69B H 0.3915 -0.1624 0.3458 0.133 Uiso 1 1 calc R . . . .
H69C H 0.3780 -0.2454 0.3560 0.133 Uiso 1 1 calc R . . . .
C70 C 0.40772(13) -0.2285(2) 0.42029(10) 0.0530(9) Uani 1 1 d . U . . .
H70A H 0.4303 -0.2264 0.4408 0.080 Uiso 1 1 calc R . . . .
H70B H 0.3842 -0.2018 0.4222 0.080 Uiso 1 1 calc R . . . .
H70C H 0.4009 -0.2840 0.4142 0.080 Uiso 1 1 calc R . . . .
C71 C 0.47289(8) 0.09088(16) 0.45664(7) 0.0249(6) Uani 1 1 d . . . . .
C72 C 0.50061(10) 0.1386(2) 0.48591(8) 0.0379(7) Uani 1 1 d . . . . .
C73 C 0.54566(11) 0.1141(3) 0.49488(10) 0.0622(12) Uani 1 1 d . . . . .
H73A H 0.5625 0.1450 0.5134 0.093 Uiso 1 1 calc R . . . .
H73B H 0.5487 0.0575 0.5001 0.093 Uiso 1 1 calc R . . . .
H73C H 0.5541 0.1245 0.4768 0.093 Uiso 1 1 calc R . . . .
C74 C 0.48728(12) 0.1273(3) 0.51497(8) 0.0527(10) Uani 1 1 d . . . . .
H74A H 0.5052 0.1579 0.5332 0.079 Uiso 1 1 calc R . . . .
H74B H 0.4595 0.1459 0.5094 0.079 Uiso 1 1 calc R . . . .
H74C H 0.4888 0.0710 0.5207 0.079 Uiso 1 1 calc R . . . .
C75 C 0.49439(15) 0.2265(2) 0.47422(11) 0.0650(12) Uani 1 1 d . . . . .
H75A H 0.5110 0.2614 0.4914 0.098 Uiso 1 1 calc R . . . .
H75B H 0.5024 0.2324 0.4557 0.098 Uiso 1 1 calc R . . . .
H75C H 0.4659 0.2409 0.4682 0.098 Uiso 1 1 calc R . . . .
C76 C 0.32698(9) 0.02773(18) 0.44732(7) 0.0283(6) Uani 1 1 d . . . . .
C77 C 0.31084(11) -0.0261(2) 0.46836(9) 0.0435(8) Uani 1 1 d . . . . .
C78 C 0.34068(16) -0.0925(3) 0.48443(15) 0.091(2) Uani 1 1 d . . . . .
H78A H 0.3666 -0.0693 0.4979 0.137 Uiso 1 1 calc R . . . .
H78B H 0.3299 -0.1246 0.4977 0.137 Uiso 1 1 calc R . . . .
H78C H 0.3447 -0.1261 0.4681 0.137 Uiso 1 1 calc R . . . .
C79 C 0.26893(16) -0.0590(3) 0.44656(14) 0.0918(19) Uani 1 1 d . . . . .
H79A H 0.2508 -0.0148 0.4368 0.138 Uiso 1 1 calc R . . . .
H79B H 0.2722 -0.0923 0.4298 0.138 Uiso 1 1 calc R . . . .
H79C H 0.2574 -0.0908 0.4594 0.138 Uiso 1 1 calc R . . . .
C80 C 0.30396(16) 0.0286(3) 0.49414(11) 0.0720(13) Uani 1 1 d . . . . .
H80A H 0.2848 0.0707 0.4835 0.108 Uiso 1 1 calc R . . . .
H80B H 0.2931 -0.0031 0.5074 0.108 Uiso 1 1 calc R . . . .
H80C H 0.3297 0.0522 0.5076 0.108 Uiso 1 1 calc R . . . .
C81 C 0.30456(9) 0.05270(17) 0.36206(7) 0.0273(6) Uani 1 1 d . . . . .
C82 C 0.27683(10) 0.0065(2) 0.33196(8) 0.0400(8) Uani 1 1 d . . . . .
C83 C 0.30194(13) -0.0174(3) 0.31147(9) 0.0554(10) Uani 1 1 d . . . . .
H83A H 0.3250 -0.0498 0.3243 0.083 Uiso 1 1 calc R . . . .
H83B H 0.2850 -0.0479 0.2929 0.083 Uiso 1 1 calc R . . . .
H83C H 0.3117 0.0305 0.3042 0.083 Uiso 1 1 calc R . . . .
C84 C 0.24036(13) 0.0575(3) 0.31232(11) 0.0779(16) Uani 1 1 d . . . . .
H84A H 0.2249 0.0720 0.3256 0.117 Uiso 1 1 calc R . . . .
H84B H 0.2499 0.1057 0.3051 0.117 Uiso 1 1 calc R . . . .
H84C H 0.2231 0.0272 0.2938 0.117 Uiso 1 1 calc R . . . .
C85 C 0.26341(16) -0.0711(3) 0.34484(11) 0.0787(16) Uani 1 1 d . . . . .
H85A H 0.2874 -0.1020 0.3572 0.118 Uiso 1 1 calc R . . . .
H85B H 0.2484 -0.0568 0.3585 0.118 Uiso 1 1 calc R . . . .
H85C H 0.2461 -0.1029 0.3268 0.118 Uiso 1 1 calc R . . . .
C86 C 0.23754(9) 0.27391(18) 0.40388(7) 0.0282(6) Uani 1 1 d . . . . .
C87 C 0.19343(10) 0.2711(2) 0.40291(10) 0.0455(9) Uani 1 1 d . . . . .
C88 C 0.16692(11) 0.2322(3) 0.37081(12) 0.0653(13) Uani 1 1 d . . . . .
H88A H 0.1389 0.2296 0.3695 0.098 Uiso 1 1 calc R . . . .
H88B H 0.1684 0.2639 0.3530 0.098 Uiso 1 1 calc R . . . .
H88C H 0.1768 0.1784 0.3696 0.098 Uiso 1 1 calc R . . . .
C89 C 0.17781(12) 0.3559(3) 0.40571(14) 0.0703(14) Uani 1 1 d . . . . .
H89A H 0.1948 0.3796 0.4261 0.105 Uiso 1 1 calc R . . . .
H89B H 0.1789 0.3887 0.3881 0.105 Uiso 1 1 calc R . . . .
H89C H 0.1499 0.3527 0.4048 0.105 Uiso 1 1 calc R . . . .
C90 C 0.19353(16) 0.2177(3) 0.43146(14) 0.0868(17) Uani 1 1 d . . . . .
H90A H 0.2103 0.2425 0.4517 0.130 Uiso 1 1 calc R . . . .
H90B H 0.1659 0.2119 0.4309 0.130 Uiso 1 1 calc R . . . .
H90C H 0.2045 0.1654 0.4297 0.130 Uiso 1 1 calc R . . . .
C91 C 0.34319(8) 0.30852(18) 0.46018(7) 0.0258(6) Uani 1 1 d . . . . .
C92 C 0.36505(11) 0.3230(2) 0.49662(7) 0.0377(7) Uani 1 1 d . . . . .
C93 C 0.33579(19) 0.3757(3) 0.50678(12) 0.0891(18) Uani 1 1 d . . . . .
H93A H 0.3105 0.3470 0.5029 0.134 Uiso 1 1 calc R . . . .
H93B H 0.3483 0.3885 0.5295 0.134 Uiso 1 1 calc R . . . .
H93C H 0.3302 0.4249 0.4943 0.134 Uiso 1 1 calc R . . . .
C94 C 0.40456(17) 0.3670(4) 0.50253(11) 0.105(2) Uani 1 1 d . . . . .
H94A H 0.3990 0.4167 0.4904 0.158 Uiso 1 1 calc R . . . .
H94B H 0.4175 0.3788 0.5253 0.158 Uiso 1 1 calc R . . . .
H94C H 0.4225 0.3339 0.4957 0.158 Uiso 1 1 calc R . . . .
C95 C 0.37230(15) 0.2439(3) 0.51540(9) 0.0637(12) Uani 1 1 d . . . . .
H95A H 0.3464 0.2170 0.5111 0.096 Uiso 1 1 calc R . . . .
H95B H 0.3901 0.2099 0.5086 0.096 Uiso 1 1 calc R . . . .
H95C H 0.3850 0.2548 0.5383 0.096 Uiso 1 1 calc R . . . .
C3 C 0.3032(2) 0.6472(4) 0.44254(18) 0.100(2) Uani 0.824(6) 1 d D U P A 1
H3A H 0.3289 0.6613 0.4406 0.150 Uiso 0.824(6) 1 calc R . P A 1
H3B H 0.2937 0.6916 0.4520 0.150 Uiso 0.824(6) 1 calc R . P A 1
H3C H 0.3069 0.6003 0.4562 0.150 Uiso 0.824(6) 1 calc R . P A 1
C5 C 0.2309(2) 0.6068(4) 0.4107(2) 0.099(2) Uani 0.824(6) 1 d D U P A 1
H5A H 0.2341 0.5589 0.4238 0.149 Uiso 0.824(6) 1 calc R . P A 1
H5B H 0.2214 0.6505 0.4205 0.149 Uiso 0.824(6) 1 calc R . P A 1
H5C H 0.2112 0.5967 0.3893 0.149 Uiso 0.824(6) 1 calc R . P A 1
C7 C 0.2677(2) 0.7038(3) 0.38824(19) 0.089(2) Uani 0.824(6) 1 d D U P A 1
H7A H 0.2941 0.7165 0.3873 0.134 Uiso 0.824(6) 1 calc R . P A 1
H7B H 0.2482 0.6945 0.3666 0.134 Uiso 0.824(6) 1 calc R . P A 1
H7C H 0.2585 0.7483 0.3979 0.134 Uiso 0.824(6) 1 calc R . P A 1
C12 C 0.2003(3) 0.3382(7) 0.2986(2) 0.115(3) Uani 0.652(8) 1 d D U P B 1
H12A H 0.1803 0.3233 0.2778 0.172 Uiso 0.652(8) 1 calc R . P B 1
H12B H 0.2129 0.2902 0.3103 0.172 Uiso 0.652(8) 1 calc R . P B 1
H12C H 0.1869 0.3673 0.3108 0.172 Uiso 0.652(8) 1 calc R . P B 1
C14 C 0.2528(3) 0.3695(8) 0.2687(2) 0.117(3) Uani 0.652(8) 1 d D U P B 1
H14A H 0.2726 0.4107 0.2695 0.175 Uiso 0.652(8) 1 calc R . P B 1
H14B H 0.2665 0.3181 0.2740 0.175 Uiso 0.652(8) 1 calc R . P B 1
H14C H 0.2322 0.3673 0.2472 0.175 Uiso 0.652(8) 1 calc R . P B 1
C16 C 0.2086(3) 0.4717(6) 0.2791(2) 0.122(3) Uani 0.652(8) 1 d D U P B 1
H16A H 0.2275 0.5090 0.2753 0.183 Uiso 0.652(8) 1 calc R . P B 1
H16B H 0.1865 0.4604 0.2590 0.183 Uiso 0.652(8) 1 calc R . P B 1
H16C H 0.1977 0.4950 0.2943 0.183 Uiso 0.652(8) 1 calc R . P B 1
C40 C 0.5843(6) 0.3345(11) 0.2808(4) 0.066(3) Uani 0.219(5) 1 d D U P C 1
H40A H 0.6047 0.3248 0.2713 0.099 Uiso 0.219(5) 1 calc R . P C 1
H40B H 0.5573 0.3288 0.2644 0.099 Uiso 0.219(5) 1 calc R . P C 1
H40C H 0.5875 0.3884 0.2896 0.099 Uiso 0.219(5) 1 calc R . P C 1
C42 C 0.5921(6) 0.1879(8) 0.2970(5) 0.062(3) Uani 0.219(5) 1 d D U P C 1
H42A H 0.5954 0.1528 0.3151 0.094 Uiso 0.219(5) 1 calc R . P C 1
H42B H 0.5672 0.1739 0.2792 0.094 Uiso 0.219(5) 1 calc R . P C 1
H42C H 0.6152 0.1818 0.2902 0.094 Uiso 0.219(5) 1 calc R . P C 1
C44 C 0.6319(4) 0.2899(13) 0.3358(4) 0.070(3) Uani 0.219(5) 1 d D U P C 1
H44A H 0.6349 0.2512 0.3528 0.105 Uiso 0.219(5) 1 calc R . P C 1
H44B H 0.6540 0.2836 0.3280 0.105 Uiso 0.219(5) 1 calc R . P C 1
H44C H 0.6325 0.3437 0.3443 0.105 Uiso 0.219(5) 1 calc R . P C 1
C47 C 0.62618(18) 0.3977(5) 0.42608(16) 0.090(2) Uani 0.727(7) 1 d D U P D 1
H47A H 0.6365 0.3610 0.4140 0.134 Uiso 0.727(7) 1 calc R . P D 1
H47B H 0.6142 0.4440 0.4128 0.134 Uiso 0.727(7) 1 calc R . P D 1
H47C H 0.6484 0.4149 0.4454 0.134 Uiso 0.727(7) 1 calc R . P D 1
C49 C 0.6130(2) 0.2818(4) 0.45640(16) 0.095(3) Uani 0.727(7) 1 d D U P D 1
H49A H 0.5921 0.2556 0.4623 0.143 Uiso 0.727(7) 1 calc R . P D 1
H49B H 0.6231 0.2448 0.4442 0.143 Uiso 0.727(7) 1 calc R . P D 1
H49C H 0.6352 0.2981 0.4758 0.143 Uiso 0.727(7) 1 calc R . P D 1
C51 C 0.5770(2) 0.4116(5) 0.45453(16) 0.095(2) Uani 0.727(7) 1 d D U P D 1
H51A H 0.5566 0.3828 0.4601 0.143 Uiso 0.727(7) 1 calc R . P D 1
H51B H 0.5988 0.4289 0.4741 0.143 Uiso 0.727(7) 1 calc R . P D 1
H51C H 0.5646 0.4580 0.4416 0.143 Uiso 0.727(7) 1 calc R . P D 1
C56 C 0.5849(5) -0.0543(9) 0.3631(2) 0.101(4) Uani 0.75(3) 1 d D U P E 1
H56A H 0.5864 -0.0094 0.3497 0.151 Uiso 0.75(3) 1 calc R . P E 1
H56B H 0.6069 -0.0915 0.3651 0.151 Uiso 0.75(3) 1 calc R . P E 1
H56C H 0.5589 -0.0813 0.3532 0.151 Uiso 0.75(3) 1 calc R . P E 1
C58 C 0.5868(4) -0.0944(8) 0.4180(4) 0.085(3) Uani 0.75(3) 1 d D U P E 1
H58A H 0.6100 -0.1294 0.4215 0.128 Uiso 0.75(3) 1 calc R . P E 1
H58B H 0.5871 -0.0747 0.4386 0.128 Uiso 0.75(3) 1 calc R . P E 1
H58C H 0.5617 -0.1240 0.4073 0.128 Uiso 0.75(3) 1 calc R . P E 1
C60 C 0.6290(2) 0.0249(7) 0.4126(3) 0.077(3) Uani 0.75(3) 1 d D U P E 1
H60A H 0.6295 0.0692 0.3986 0.116 Uiso 0.75(3) 1 calc R . P E 1
H60B H 0.6302 0.0456 0.4333 0.116 Uiso 0.75(3) 1 calc R . P E 1
H60C H 0.6523 -0.0097 0.4156 0.116 Uiso 0.75(3) 1 calc R . P E 1
C4 C 0.2595(9) 0.6032(13) 0.4367(5) 0.065(4) Uani 0.176(6) 1 d D U P A 2
H4A H 0.2394 0.5607 0.4299 0.097 Uiso 0.176(6) 1 calc R . P A 2
H4B H 0.2835 0.5838 0.4541 0.097 Uiso 0.176(6) 1 calc R . P A 2
H4C H 0.2482 0.6485 0.4442 0.097 Uiso 0.176(6) 1 calc R . P A 2
C6 C 0.2335(6) 0.6570(17) 0.3806(5) 0.081(5) Uani 0.176(6) 1 d D U P A 2
H6A H 0.2133 0.6146 0.3745 0.121 Uiso 0.176(6) 1 calc R . P A 2
H6B H 0.2222 0.7039 0.3871 0.121 Uiso 0.176(6) 1 calc R . P A 2
H6C H 0.2411 0.6704 0.3623 0.121 Uiso 0.176(6) 1 calc R . P A 2
C8 C 0.3025(7) 0.6947(12) 0.4179(7) 0.072(5) Uani 0.176(6) 1 d D U P A 2
H8A H 0.3092 0.7096 0.3994 0.108 Uiso 0.176(6) 1 calc R . P A 2
H8B H 0.2915 0.7409 0.4252 0.108 Uiso 0.176(6) 1 calc R . P A 2
H8C H 0.3269 0.6762 0.4351 0.108 Uiso 0.176(6) 1 calc R . P A 2
C11 C 0.1922(4) 0.4255(12) 0.2928(4) 0.125(4) Uani 0.348(8) 1 d D U P B 2
H11A H 0.1886 0.4148 0.3130 0.187 Uiso 0.348(8) 1 calc R . P B 2
H11B H 0.1924 0.4829 0.2895 0.187 Uiso 0.348(8) 1 calc R . P B 2
H11C H 0.1699 0.4015 0.2752 0.187 Uiso 0.348(8) 1 calc R . P B 2
C13 C 0.2291(5) 0.2936(8) 0.2974(3) 0.103(3) Uani 0.348(8) 1 d D U P B 2
H13A H 0.2543 0.2689 0.2982 0.155 Uiso 0.348(8) 1 calc R . P B 2
H13B H 0.2245 0.2816 0.3172 0.155 Uiso 0.348(8) 1 calc R . P B 2
H13C H 0.2066 0.2729 0.2791 0.155 Uiso 0.348(8) 1 calc R . P B 2
C15 C 0.2386(6) 0.4056(14) 0.2623(3) 0.116(4) Uani 0.348(8) 1 d D U P B 2
H15A H 0.2643 0.3823 0.2634 0.174 Uiso 0.348(8) 1 calc R . P B 2
H15B H 0.2165 0.3816 0.2445 0.174 Uiso 0.348(8) 1 calc R . P B 2
H15C H 0.2391 0.4629 0.2588 0.174 Uiso 0.348(8) 1 calc R . P B 2
C39 C 0.61134(19) 0.3557(4) 0.30798(17) 0.0721(15) Uani 0.781(5) 1 d D U P C 2
H39A H 0.5913 0.3981 0.3003 0.108 Uiso 0.781(5) 1 calc R . P C 2
H39B H 0.6292 0.3671 0.3300 0.108 Uiso 0.781(5) 1 calc R . P C 2
H39C H 0.6273 0.3524 0.2943 0.108 Uiso 0.781(5) 1 calc R . P C 2
C41 C 0.56086(19) 0.2645(5) 0.27066(15) 0.0833(16) Uani 0.781(5) 1 d D U P C 2
H41A H 0.5423 0.3096 0.2639 0.125 Uiso 0.781(5) 1 calc R . P C 2
H41B H 0.5773 0.2615 0.2573 0.125 Uiso 0.781(5) 1 calc R . P C 2
H41C H 0.5453 0.2154 0.2684 0.125 Uiso 0.781(5) 1 calc R . P C 2
C43 C 0.61869(19) 0.2074(4) 0.31860(18) 0.0747(16) Uani 0.781(5) 1 d D U P C 2
H43A H 0.6036 0.1582 0.3176 0.112 Uiso 0.781(5) 1 calc R . P C 2
H43B H 0.6348 0.2025 0.3050 0.112 Uiso 0.781(5) 1 calc R . P C 2
H43C H 0.6367 0.2172 0.3407 0.112 Uiso 0.781(5) 1 calc R . P C 2
C48 C 0.6322(3) 0.3078(9) 0.4371(4) 0.070(4) Uani 0.273(7) 1 d D U P D 2
H48A H 0.6385 0.3178 0.4180 0.104 Uiso 0.273(7) 1 calc R . P D 2
H48B H 0.6553 0.3235 0.4561 0.104 Uiso 0.273(7) 1 calc R . P D 2
H48C H 0.6267 0.2512 0.4384 0.104 Uiso 0.273(7) 1 calc R . P D 2
C50 C 0.5831(5) 0.3449(10) 0.4636(3) 0.074(4) Uani 0.273(7) 1 d D U P D 2
H50A H 0.5592 0.3770 0.4613 0.111 Uiso 0.273(7) 1 calc R . P D 2
H50B H 0.5770 0.2888 0.4652 0.111 Uiso 0.273(7) 1 calc R . P D 2
H50C H 0.6055 0.3611 0.4829 0.111 Uiso 0.273(7) 1 calc R . P D 2
C52 C 0.6047(5) 0.4470(6) 0.4320(4) 0.079(4) Uani 0.273(7) 1 d D U P D 2
H52A H 0.6122 0.4535 0.4132 0.118 Uiso 0.273(7) 1 calc R . P D 2
H52B H 0.5809 0.4796 0.4295 0.118 Uiso 0.273(7) 1 calc R . P D 2
H52C H 0.6272 0.4638 0.4511 0.118 Uiso 0.273(7) 1 calc R . P D 2
C55 C 0.6294(7) 0.0150(17) 0.3995(10) 0.073(7) Uani 0.25(3) 1 d D U P E 2
H55A H 0.6373 0.0541 0.4168 0.110 Uiso 0.25(3) 1 calc R . P E 2
H55B H 0.6503 -0.0260 0.4040 0.110 Uiso 0.25(3) 1 calc R . P E 2
H55C H 0.6263 0.0414 0.3793 0.110 Uiso 0.25(3) 1 calc R . P E 2
C57 C 0.5758(9) -0.0860(19) 0.3696(7) 0.084(7) Uani 0.25(3) 1 d D U P E 2
H57A H 0.5501 -0.1099 0.3683 0.126 Uiso 0.25(3) 1 calc R . P E 2
H57B H 0.5725 -0.0601 0.3493 0.126 Uiso 0.25(3) 1 calc R . P E 2
H57C H 0.5965 -0.1274 0.3740 0.126 Uiso 0.25(3) 1 calc R . P E 2
C59 C 0.5917(10) -0.0666(19) 0.4289(5) 0.062(6) Uani 0.25(3) 1 d D U P E 2
H59A H 0.5654 -0.0902 0.4261 0.093 Uiso 0.25(3) 1 calc R . P E 2
H59B H 0.6123 -0.1083 0.4340 0.093 Uiso 0.25(3) 1 calc R . P E 2
H59C H 0.5990 -0.0279 0.4463 0.093 Uiso 0.25(3) 1 calc R . P E 2
Cl3 Cl 0.36878(17) 0.2940(3) 0.32918(14) 0.096(2) Uani 0.324(5) 1 d D . P F 1
Cl4 Cl 0.3621(3) 0.1814(3) 0.3192(2) 0.122(3) Uani 0.324(5) 1 d D . P F 1
Cl1 Cl 0.39750(9) 0.25032(19) 0.33086(9) 0.0807(14) Uani 0.419(5) 1 d D . P G 2
Cl2 Cl 0.34190(13) 0.2200(5) 0.32053(15) 0.136(2) Uani 0.419(5) 1 d D . P G 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 1.9013(15) . ?
Cr1 F8 1.9144(16) . ?
Cr1 O1 1.957(2) . ?
Cr1 O3 1.955(2) . ?
Cr1 O30 1.9549(19) . ?
Cr1 O32 1.9540(19) . ?
Cr2 F1 1.9138(15) . ?
Cr2 F2 1.9211(15) . ?
Cr2 O2 1.951(2) . ?
Cr2 O4 1.955(2) . ?
Cr2 O5 1.9484(19) . ?
Cr2 O7 1.9590(19) . ?
Cr3 F2 1.9209(15) . ?
Cr3 F3 1.9161(15) . ?
Cr3 O6 1.9558(19) . ?
Cr3 O8 1.9608(19) . ?
Cr3 O9 1.9447(19) . ?
Cr3 O11 1.956(2) . ?
Cr4 F3 1.9038(15) . ?
Cr4 F4 1.9107(16) . ?
Cr4 O10 1.956(2) . ?
Cr4 O12 1.956(2) . ?
Cr4 O13 1.950(2) . ?
Cr4 O15 1.959(2) . ?
Cr5 F4 1.9097(15) . ?
Cr5 F5 1.9101(16) . ?
Cr5 O14 1.955(2) . ?
Cr5 O16 1.957(2) . ?
Cr5 O17 1.947(2) . ?
Cr5 O19 1.949(2) . ?
Cr6 F5 1.9224(16) . ?
Cr6 F6 1.9148(16) . ?
Cr6 O18 1.948(2) . ?
Cr6 O20 1.955(2) . ?
Cr6 O21 1.945(2) . ?
Cr6 O23 1.949(2) . ?
Cr7 F6 1.9208(16) . ?
Cr7 F7 1.9114(15) . ?
Cr7 O22 1.951(2) . ?
Cr7 O24 1.9534(19) . ?
Cr7 O25 1.960(2) . ?
Cr7 O27 1.9664(19) . ?
Cr8 F7 1.9078(15) . ?
Cr8 F8 1.9053(15) . ?
Cr8 O26 1.956(2) . ?
Cr8 O28 1.954(2) . ?
Cr8 O29 1.952(2) . ?
Cr8 O31 1.9654(19) . ?
O1 C1 1.255(4) . ?
O2 C1 1.256(4) . ?
O3 C9 1.257(4) . ?
O4 C9 1.255(4) . ?
O5 C17 1.257(3) . ?
O6 C17 1.258(3) . ?
O7 C22 1.256(3) . ?
O8 C22 1.263(3) . ?
O9 C27 1.253(3) . ?
O10 C27 1.251(4) . ?
O11 C32 1.258(3) . ?
O12 C32 1.262(3) . ?
O13 C37 1.246(4) . ?
O14 C37 1.238(4) . ?
O15 C45 1.246(4) . ?
O16 C45 1.247(4) . ?
O17 C53 1.247(4) . ?
O18 C53 1.238(4) . ?
O19 C61 1.253(4) . ?
O20 C61 1.247(4) . ?
O21 C66 1.253(4) . ?
O22 C66 1.252(4) . ?
O23 C71 1.255(3) . ?
O24 C71 1.254(3) . ?
O25 C76 1.257(4) . ?
O26 C76 1.255(4) . ?
O27 C81 1.259(3) . ?
O28 C81 1.257(4) . ?
O29 C86 1.258(4) . ?
O30 C86 1.260(3) . ?
O31 C91 1.260(3) . ?
O32 C91 1.265(3) . ?
C1 C2 1.522(4) . ?
C2 C3 1.536(7) . ?
C2 C5 1.486(6) . ?
C2 C7 1.509(6) . ?
C2 C4 1.500(13) . ?
C2 C6 1.512(13) . ?
C2 C8 1.489(13) . ?
C9 C10 1.531(5) . ?
C10 C12 1.474(8) . ?
C10 C14 1.564(10) . ?
C10 C16 1.590(10) . ?
C10 C11 1.496(12) . ?
C10 C13 1.604(12) . ?
C10 C15 1.511(11) . ?
C17 C18 1.524(4) . ?
C18 C19 1.524(4) . ?
C18 C20 1.533(4) . ?
C18 C21 1.519(5) . ?
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 1.526(4) . ?
C23 C24 1.518(5) . ?
C23 C25 1.532(5) . ?
C23 C26 1.542(4) . ?
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 1.526(4) . ?
C28 C29 1.506(6) . ?
C28 C30 1.521(5) . ?
C28 C31 1.546(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.531(4) . ?
C33 C34 1.523(6) . ?
C33 C35 1.536(6) . ?
C33 C36 1.509(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.522(4) . ?
C38 C40 1.469(12) . ?
C38 C42 1.530(12) . ?
C38 C44 1.575(12) . ?
C38 C39 1.517(7) . ?
C38 C41 1.560(7) . ?
C38 C43 1.481(6) . ?
C45 C46 1.532(4) . ?
C46 C47 1.473(6) . ?
C46 C49 1.539(6) . ?
C46 C51 1.510(7) . ?
C46 C48 1.519(9) . ?
C46 C50 1.450(9) . ?
C46 C52 1.553(10) . ?
C53 C54 1.523(4) . ?
C54 C56 1.530(8) . ?
C54 C58 1.515(7) . ?
C54 C60 1.535(8) . ?
C54 C55 1.509(13) . ?
C54 C57 1.523(13) . ?
C54 C59 1.551(13) . ?
C61 C62 1.533(4) . ?
C62 C63 1.496(6) . ?
C62 C64 1.539(7) . ?
C62 C65 1.492(7) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.528(4) . ?
C67 C68 1.514(6) . ?
C67 C69 1.500(5) . ?
C67 C70 1.534(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.520(4) . ?
C72 C73 1.527(5) . ?
C72 C74 1.524(5) . ?
C72 C75 1.531(5) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.531(4) . ?
C77 C78 1.500(5) . ?
C77 C79 1.526(6) . ?
C77 C80 1.537(6) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.530(4) . ?
C82 C83 1.521(5) . ?
C82 C84 1.507(5) . ?
C82 C85 1.542(6) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 C87 1.523(4) . ?
C87 C88 1.522(6) . ?
C87 C89 1.523(5) . ?
C87 C90 1.535(6) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 C92 1.525(4) . ?
C92 C93 1.527(6) . ?
C92 C94 1.494(6) . ?
C92 C95 1.518(5) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 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 . ?
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 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 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 . ?
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 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 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 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
Cl3 Cl4 1.907(6) . ?
Cl1 Cl2 1.889(5) . ?

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 88.72(7) . . ?
F1 Cr1 O1 91.88(8) . . ?
F1 Cr1 O3 91.13(7) . . ?
F1 Cr1 O30 177.96(8) . . ?
F1 Cr1 O32 90.10(7) . . ?
F8 Cr1 O1 178.74(8) . . ?
F8 Cr1 O3 89.08(8) . . ?
F8 Cr1 O30 92.28(8) . . ?
F8 Cr1 O32 90.97(8) . . ?
O3 Cr1 O1 92.01(9) . . ?
O3 Cr1 O30 87.10(9) . . ?
O30 Cr1 O1 87.15(9) . . ?
O32 Cr1 O1 87.92(9) . . ?
O32 Cr1 O3 178.77(8) . . ?
O32 Cr1 O30 91.66(9) . . ?
F1 Cr2 F2 89.30(6) . . ?
F1 Cr2 O2 93.60(8) . . ?
F1 Cr2 O4 90.20(8) . . ?
F1 Cr2 O5 177.95(8) . . ?
F1 Cr2 O7 85.05(7) . . ?
F2 Cr2 O2 176.35(8) . . ?
F2 Cr2 O4 90.18(8) . . ?
F2 Cr2 O5 90.62(7) . . ?
F2 Cr2 O7 90.60(7) . . ?
O2 Cr2 O4 92.04(9) . . ?
O2 Cr2 O7 87.43(9) . . ?
O4 Cr2 O7 175.17(9) . . ?
O5 Cr2 O2 86.57(8) . . ?
O5 Cr2 O4 87.76(9) . . ?
O5 Cr2 O7 97.00(9) . . ?
F2 Cr3 O6 90.25(7) . . ?
F2 Cr3 O8 89.97(7) . . ?
F2 Cr3 O9 175.67(8) . . ?
F2 Cr3 O11 89.93(8) . . ?
F3 Cr3 F2 90.53(6) . . ?
F3 Cr3 O6 177.39(8) . . ?
F3 Cr3 O8 85.04(7) . . ?
F3 Cr3 O9 92.90(7) . . ?
F3 Cr3 O11 90.14(7) . . ?
O6 Cr3 O8 97.46(8) . . ?
O6 Cr3 O11 87.36(8) . . ?
O9 Cr3 O6 86.45(8) . . ?
O9 Cr3 O8 87.68(9) . . ?
O9 Cr3 O11 92.72(9) . . ?
O11 Cr3 O8 175.18(8) . . ?
F3 Cr4 F4 88.96(7) . . ?
F3 Cr4 O10 92.41(8) . . ?
F3 Cr4 O12 90.61(7) . . ?
F3 Cr4 O13 178.39(9) . . ?
F3 Cr4 O15 90.60(9) . . ?
F4 Cr4 O10 178.20(8) . . ?
F4 Cr4 O12 89.29(8) . . ?
F4 Cr4 O13 92.03(8) . . ?
F4 Cr4 O15 91.98(8) . . ?
O10 Cr4 O15 86.84(10) . . ?
O12 Cr4 O10 91.86(10) . . ?
O12 Cr4 O15 178.26(10) . . ?
O13 Cr4 O10 86.63(10) . . ?
O13 Cr4 O12 88.13(10) . . ?
O13 Cr4 O15 90.63(11) . . ?
F4 Cr5 F5 90.38(7) . . ?
F4 Cr5 O14 91.11(8) . . ?
F4 Cr5 O16 92.00(8) . . ?
F4 Cr5 O17 176.64(9) . . ?
F4 Cr5 O19 89.99(9) . . ?
F5 Cr5 O14 178.23(8) . . ?
F5 Cr5 O16 90.62(9) . . ?
F5 Cr5 O17 92.83(9) . . ?
F5 Cr5 O19 90.83(8) . . ?
O14 Cr5 O16 90.28(11) . . ?
O17 Cr5 O14 85.70(10) . . ?
O17 Cr5 O16 86.97(11) . . ?
O17 Cr5 O19 90.97(11) . . ?
O19 Cr5 O14 88.22(11) . . ?
O19 Cr5 O16 177.53(10) . . ?
F5 Cr6 O18 92.51(8) . . ?
F5 Cr6 O20 90.36(8) . . ?
F5 Cr6 O21 176.86(8) . . ?
F5 Cr6 O23 87.35(8) . . ?
F6 Cr6 F5 92.01(7) . . ?
F6 Cr6 O18 175.34(8) . . ?
F6 Cr6 O20 90.41(8) . . ?
F6 Cr6 O21 90.26(8) . . ?
F6 Cr6 O23 90.30(7) . . ?
O18 Cr6 O20 90.68(10) . . ?
O18 Cr6 O23 88.79(10) . . ?
O21 Cr6 O18 85.27(10) . . ?
O21 Cr6 O20 87.44(10) . . ?
O21 Cr6 O23 94.81(10) . . ?
O23 Cr6 O20 177.63(10) . . ?
F6 Cr7 O22 92.17(8) . . ?
F6 Cr7 O24 90.11(7) . . ?
F6 Cr7 O25 178.42(8) . . ?
F6 Cr7 O27 90.15(8) . . ?
F7 Cr7 F6 89.73(7) . . ?
F7 Cr7 O22 177.49(8) . . ?
F7 Cr7 O24 87.46(7) . . ?
F7 Cr7 O25 91.62(8) . . ?
F7 Cr7 O27 91.33(7) . . ?
O22 Cr7 O24 94.16(9) . . ?
O22 Cr7 O25 86.50(9) . . ?
O22 Cr7 O27 87.04(8) . . ?
O24 Cr7 O25 89.15(8) . . ?
O24 Cr7 O27 178.76(9) . . ?
O25 Cr7 O27 90.62(9) . . ?
F7 Cr8 O26 93.17(8) . . ?
F7 Cr8 O28 91.51(8) . . ?
F7 Cr8 O29 179.49(9) . . ?
F7 Cr8 O31 88.68(7) . . ?
F8 Cr8 F7 89.56(7) . . ?
F8 Cr8 O26 177.27(8) . . ?
F8 Cr8 O28 90.39(8) . . ?
F8 Cr8 O29 89.94(8) . . ?
F8 Cr8 O31 92.43(7) . . ?
O26 Cr8 O31 87.59(9) . . ?
O28 Cr8 O26 89.59(9) . . ?
O28 Cr8 O31 177.18(9) . . ?
O29 Cr8 O26 87.33(9) . . ?
O29 Cr8 O28 88.41(9) . . ?
O29 Cr8 O31 91.43(9) . . ?
Cr1 F1 Cr2 123.48(8) . . ?
Cr3 F2 Cr2 124.83(8) . . ?
Cr4 F3 Cr3 124.94(8) . . ?
Cr5 F4 Cr4 124.62(8) . . ?
Cr5 F5 Cr6 124.12(8) . . ?
Cr6 F6 Cr7 124.54(8) . . ?
Cr8 F7 Cr7 124.08(8) . . ?
Cr8 F8 Cr1 123.45(8) . . ?
C1 O1 Cr1 130.6(2) . . ?
C1 O2 Cr2 134.20(19) . . ?
C9 O3 Cr1 134.59(19) . . ?
C9 O4 Cr2 129.3(2) . . ?
C17 O5 Cr2 132.99(18) . . ?
C17 O6 Cr3 134.13(17) . . ?
C22 O7 Cr2 130.37(17) . . ?
C22 O8 Cr3 130.77(17) . . ?
C27 O9 Cr3 134.64(19) . . ?
C27 O10 Cr4 134.0(2) . . ?
C32 O11 Cr3 133.41(18) . . ?
C32 O12 Cr4 134.65(19) . . ?
C37 O13 Cr4 134.3(2) . . ?
C37 O14 Cr5 135.1(2) . . ?
C45 O15 Cr4 133.8(2) . . ?
C45 O16 Cr5 134.8(2) . . ?
C53 O17 Cr5 132.5(2) . . ?
C53 O18 Cr6 136.5(2) . . ?
C61 O19 Cr5 135.7(2) . . ?
C61 O20 Cr6 132.3(2) . . ?
C66 O21 Cr6 133.2(2) . . ?
C66 O22 Cr7 133.18(19) . . ?
C71 O23 Cr6 133.91(18) . . ?
C71 O24 Cr7 131.53(18) . . ?
C76 O25 Cr7 130.01(19) . . ?
C76 O26 Cr8 134.86(19) . . ?
C81 O27 Cr7 135.97(18) . . ?
C81 O28 Cr8 129.45(18) . . ?
C86 O29 Cr8 128.95(18) . . ?
C86 O30 Cr1 133.16(19) . . ?
C91 O31 Cr8 134.50(18) . . ?
C91 O32 Cr1 128.01(18) . . ?
O1 C1 O2 125.3(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 C2 117.6(3) . . ?
C1 C2 C3 105.9(4) . . ?
C5 C2 C1 110.1(4) . . ?
C5 C2 C3 110.7(5) . . ?
C5 C2 C7 111.4(5) . . ?
C7 C2 C1 111.8(4) . . ?
C7 C2 C3 106.8(5) . . ?
C4 C2 C1 110.7(8) . . ?
C4 C2 C6 110.2(13) . . ?
C6 C2 C1 106.0(11) . . ?
C8 C2 C1 108.8(10) . . ?
C8 C2 C4 111.7(13) . . ?
C8 C2 C6 109.3(13) . . ?
O3 C9 C10 117.1(3) . . ?
O4 C9 O3 126.1(3) . . ?
O4 C9 C10 116.9(3) . . ?
C9 C10 C14 108.2(5) . . ?
C9 C10 C16 103.2(5) . . ?
C9 C10 C13 105.1(6) . . ?
C12 C10 C9 114.2(5) . . ?
C12 C10 C14 122.8(7) . . ?
C12 C10 C16 104.4(7) . . ?
C14 C10 C16 101.3(6) . . ?
C11 C10 C9 107.8(8) . . ?
C11 C10 C13 107.4(9) . . ?
C11 C10 C15 110.7(10) . . ?
C15 C10 C9 117.8(8) . . ?
C15 C10 C13 107.4(11) . . ?
O5 C17 O6 125.4(2) . . ?
O5 C17 C18 116.8(2) . . ?
O6 C17 C18 117.8(2) . . ?
C17 C18 C20 104.6(2) . . ?
C19 C18 C17 111.1(2) . . ?
C19 C18 C20 109.5(3) . . ?
C21 C18 C17 111.0(2) . . ?
C21 C18 C19 110.3(3) . . ?
C21 C18 C20 110.2(3) . . ?
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 124.5(2) . . ?
O7 C22 C23 117.9(3) . . ?
O8 C22 C23 117.4(2) . . ?
C22 C23 C25 111.0(3) . . ?
C22 C23 C26 103.7(2) . . ?
C24 C23 C22 111.5(3) . . ?
C24 C23 C25 111.4(3) . . ?
C24 C23 C26 109.1(3) . . ?
C25 C23 C26 109.9(3) . . ?
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 116.7(3) . . ?
O10 C27 O9 125.6(3) . . ?
O10 C27 C28 117.7(3) . . ?
C27 C28 C31 105.6(3) . . ?
C29 C28 C27 110.2(3) . . ?
C29 C28 C30 112.5(4) . . ?
C29 C28 C31 108.8(5) . . ?
C30 C28 C27 110.3(3) . . ?
C30 C28 C31 109.2(3) . . ?
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 O12 125.7(3) . . ?
O11 C32 C33 116.6(3) . . ?
O12 C32 C33 117.8(3) . . ?
C32 C33 C35 107.2(3) . . ?
C34 C33 C32 108.4(3) . . ?
C34 C33 C35 108.2(4) . . ?
C36 C33 C32 111.4(3) . . ?
C36 C33 C34 109.9(4) . . ?
C36 C33 C35 111.6(4) . . ?
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 C38 117.0(3) . . ?
O14 C37 O13 125.5(3) . . ?
O14 C37 C38 117.5(3) . . ?
C37 C38 C42 109.7(7) . . ?
C37 C38 C44 100.8(7) . . ?
C37 C38 C41 103.9(3) . . ?
C40 C38 C37 117.0(8) . . ?
C40 C38 C42 113.8(10) . . ?
C40 C38 C44 110.3(11) . . ?
C42 C38 C44 103.7(10) . . ?
C39 C38 C37 111.0(4) . . ?
C39 C38 C41 105.0(5) . . ?
C43 C38 C37 112.6(4) . . ?
C43 C38 C39 112.3(4) . . ?
C43 C38 C41 111.4(5) . . ?
O15 C45 O16 125.5(3) . . ?
O15 C45 C46 117.2(3) . . ?
O16 C45 C46 117.3(3) . . ?
C45 C46 C49 110.0(4) . . ?
C45 C46 C52 108.2(6) . . ?
C47 C46 C45 108.3(4) . . ?
C47 C46 C49 110.3(3) . . ?
C47 C46 C51 112.0(4) . . ?
C51 C46 C45 108.0(3) . . ?
C51 C46 C49 108.2(4) . . ?
C48 C46 C45 107.3(6) . . ?
C48 C46 C52 107.1(5) . . ?
C50 C46 C45 110.5(6) . . ?
C50 C46 C48 112.8(6) . . ?
C50 C46 C52 110.8(6) . . ?
O17 C53 C54 116.9(3) . . ?
O18 C53 O17 125.4(3) . . ?
O18 C53 C54 117.7(3) . . ?
C53 C54 C56 104.4(5) . . ?
C53 C54 C60 107.8(5) . . ?
C53 C54 C59 103.2(11) . . ?
C56 C54 C60 111.1(6) . . ?
C58 C54 C53 112.1(5) . . ?
C58 C54 C56 109.6(6) . . ?
C58 C54 C60 111.6(7) . . ?
C55 C54 C53 115.5(13) . . ?
C55 C54 C57 110.7(13) . . ?
C55 C54 C59 112.3(15) . . ?
C57 C54 C53 106.6(12) . . ?
C57 C54 C59 108.0(12) . . ?
O19 C61 C62 116.1(3) . . ?
O20 C61 O19 125.8(3) . . ?
O20 C61 C62 118.1(3) . . ?
C61 C62 C64 108.0(4) . . ?
C63 C62 C61 108.0(3) . . ?
C63 C62 C64 106.6(4) . . ?
C65 C62 C61 111.5(3) . . ?
C65 C62 C63 115.7(4) . . ?
C65 C62 C64 106.6(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 . . ?
O21 C66 C67 116.5(3) . . ?
O22 C66 O21 125.6(3) . . ?
O22 C66 C67 117.8(3) . . ?
C66 C67 C70 110.7(3) . . ?
C68 C67 C66 110.5(3) . . ?
C68 C67 C70 109.2(3) . . ?
C69 C67 C66 105.0(3) . . ?
C69 C67 C68 112.5(4) . . ?
C69 C67 C70 108.9(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 . . ?
O23 C71 C72 116.8(3) . . ?
O24 C71 O23 125.3(3) . . ?
O24 C71 C72 117.9(3) . . ?
C71 C72 C73 111.0(3) . . ?
C71 C72 C74 110.8(3) . . ?
C71 C72 C75 103.8(3) . . ?
C73 C72 C75 110.2(3) . . ?
C74 C72 C73 110.4(3) . . ?
C74 C72 C75 110.5(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 . . ?
O25 C76 C77 117.9(3) . . ?
O26 C76 O25 125.9(3) . . ?
O26 C76 C77 116.2(3) . . ?
C76 C77 C80 107.2(3) . . ?
C78 C77 C76 111.5(3) . . ?
C78 C77 C79 112.1(4) . . ?
C78 C77 C80 110.4(4) . . ?
C79 C77 C76 107.7(3) . . ?
C79 C77 C80 107.7(4) . . ?
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 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 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 . . ?
O27 C81 C82 116.3(3) . . ?
O28 C81 O27 125.8(3) . . ?
O28 C81 C82 117.9(3) . . ?
C81 C82 C85 106.0(3) . . ?
C83 C82 C81 109.0(3) . . ?
C83 C82 C85 108.7(4) . . ?
C84 C82 C81 110.7(3) . . ?
C84 C82 C83 110.5(3) . . ?
C84 C82 C85 111.8(4) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O29 C86 O30 125.9(3) . . ?
O29 C86 C87 115.9(3) . . ?
O30 C86 C87 118.2(3) . . ?
C86 C87 C89 110.9(3) . . ?
C86 C87 C90 107.1(3) . . ?
C88 C87 C86 107.7(3) . . ?
C88 C87 C89 110.5(4) . . ?
C88 C87 C90 109.8(4) . . ?
C89 C87 C90 110.9(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O31 C91 O32 125.6(3) . . ?
O31 C91 C92 117.7(3) . . ?
O32 C91 C92 116.7(3) . . ?
C91 C92 C93 105.5(3) . . ?
C94 C92 C91 109.6(3) . . ?
C94 C92 C93 110.0(4) . . ?
C94 C92 C95 111.4(4) . . ?
C95 C92 C91 111.1(3) . . ?
C95 C92 C93 109.1(3) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 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 . . ?
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 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
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 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 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a Fomblin oil'
_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 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.722

####################################################################### 
# 
# 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_arepw1281
_database_code_depnum_ccdc_archive 'CCDC 1859931'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_arepw1281           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        253 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT910_arepw1281           
;
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.
;
# end Validation Reply Form
_audit_creation_date             2018-02-21
_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, 0.8(Br2)'
_chemical_formula_sum            'C80 H144 Br1.60 Cr8 F8 O32'
_chemical_formula_weight         2314.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144Br2
_chemical_oxdiff_usercomment     'Cr8 + Br2'
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'
Br Br -0.2901 2.4595 '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                   44.1693(11)
_cell_length_b                   16.5140(3)
_cell_length_c                   34.8521(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.369(3)
_cell_angle_gamma                90
_cell_volume                     23673.9(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18225
_cell_measurement_temperature    150.02(11)
_cell_measurement_theta_max      25.5390
_cell_measurement_theta_min      3.3840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (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    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9601
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from 1-bromodecane by slow cooling'
_exptl_crystal_size_max          0.4
_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  0.0579
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83715
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.281
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_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    -81.00  17.25   0.75   20.00    --  -22.82  19.00-120.00  131
  2  ω   -110.00 -35.00   0.75   20.00    --  -22.82 178.00  30.00  100
  3  ω    -17.00  10.00   0.75   20.00    --  -22.82 -99.00  30.00   36
  4  ω     -8.00  22.00   0.75   20.00    --  -22.82 -99.00-150.00   40
  5  ω     -6.00  96.00   0.75   20.00    --   23.91  57.00  60.00  136
  6  ω     36.00 100.50   0.75   20.00    --   23.91 178.00 -30.00   86
  7  ω    -42.00  42.00   0.75   20.00    --   23.91 -57.00 -90.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0026022000
_diffrn_orient_matrix_UB_12      0.0165212000
_diffrn_orient_matrix_UB_13      -0.0197297000
_diffrn_orient_matrix_UB_21      0.0097839000
_diffrn_orient_matrix_UB_22      -0.0309592000
_diffrn_orient_matrix_UB_23      -0.0036076000
_diffrn_orient_matrix_UB_31      -0.0139551000
_diffrn_orient_matrix_UB_32      -0.0247774000
_diffrn_orient_matrix_UB_33      -0.0086650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15651
_reflns_number_total             21611
_reflns_odcompleteness_completeness 89.40
_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 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (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         0.752
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1425
_refine_ls_number_reflns         21611
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.057
_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)+(0.0464P)²+51.6718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1194
_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. Br2 molecule is described as disordered over 4 positions, with Br-Br bond distances restrained using SADI commands. The atomic displacement parameters (adp) of the Br2 model have been restrained using SIMU commands.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C41 = C44-C41 = C46-C41
 1.54 with sigma of 0.02
 C67-C65 \\sim C67-C63 \\sim C65-C63 \\sim C64-C66
 with sigma of 0.04
 C62-C61 \\sim C62-C67 \\sim C62-C65 \\sim C62-C63 \\sim C62-C64 \\sim C62-C68
\\sim C62-C66
 with sigma of 0.02
 C73-C71 \\sim C73-C75 \\sim C71-C75
 with sigma of 0.04
 C70-C69 \\sim C70-C73 \\sim C70-C71 \\sim C70-C75 \\sim C70-C74 \\sim C70-C72
\\sim C70-C76
 with sigma of 0.02
 C13-C15 \\sim C13-C11 \\sim C15-C11 \\sim C12-C16 \\sim C12-C14 \\sim C16-C14
 with sigma of 0.04
 C10-C9 \\sim C10-C13 \\sim C10-C15 \\sim C10-C11 \\sim C10-C12 \\sim C10-C16
\\sim C10-C14
 with sigma of 0.02
 C40-C47 \\sim C40-C43 \\sim C40-C45 \\sim C47-C43 \\sim C47-C45 \\sim C43-C45
 with sigma of 0.04
 C41-C40 \\sim C41-C47 \\sim C41-C43 \\sim C41-C45
 with sigma of 0.02
 C48-C54 \\sim C48-C52 \\sim C48-C50 \\sim C54-C52 \\sim C54-C50 \\sim C52-C50
 with sigma of 0.04
 C49-C48 \\sim C49-C54 \\sim C49-C52 \\sim C49-C50
 with sigma of 0.02
 C5-C7 \\sim C5-C3 \\sim C7-C3 \\sim C6-C4 \\sim C6-C8 \\sim C4-C8
 with sigma of 0.04
 C2-C1 \\sim C2-C5 \\sim C2-C7 \\sim C2-C3 \\sim C2-C6 \\sim C2-C4 \\sim C2-C8
 with sigma of 0.02
 Br2-Br1 \\sim Br7-Br8 \\sim Br4-Br3 \\sim Br6-Br5
 with sigma of 0.02
 C32-C30 \\sim C32-C34 \\sim C30-C34 \\sim C33-C31 \\sim C33-C29 \\sim C31-C29
 with sigma of 0.04
 C28-C27 \\sim C28-C32 \\sim C28-C30 \\sim C28-C34 \\sim C28-C33 \\sim C28-C31
\\sim C28-C29
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Br1 \\sim Br2 \\sim Br3 \\sim Br4 \\sim Br5 \\sim Br6 \\sim Br7 \\sim Br8:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C62, C63, C65, C67
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C64, C66, C68
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C70, C71, C73, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, C72, C74, C76
 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 0.001 and sigma for 1-3 distances of 0.001
 C10, C11, C13, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C10, C12, C14, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41, C43, C45, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C50, C52, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C42, C44, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C51, C53, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C5, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, C4, C6, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C29, C31, C33
 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
5. Others
 Sof(Br1)=Sof(Br2)=FVAR(1)
 Sof(Br3)=Sof(Br4)=FVAR(2)
 Sof(Br7)=Sof(Br8)=FVAR(3)
 Sof(Br5)=Sof(Br6)=FVAR(4)
 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(5)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(5)
 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(6)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(6)
 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(7)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(7)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-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)=FVAR(8)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(9)
 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(9)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(10)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(10)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(11)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(11)
6.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), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C89(H89A,
 H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C94(H94A,H94B,H94C),
 C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C99(H99A,H99B,H99C), C100(H10A,H10B,
 H10C), C101(H10D,H10E,H10F), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C),
  C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C), C45(H45A,
 H45B,H45C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C),
 C54(H54A,H54B,H54C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C67(H67A,H67B,
 H67C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C4(H4A,
 H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C64(H64A,H64B,
 H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C72(H72A,H72B,H72C), C74(H74A,
 H74B,H74C), C76(H76A,H76B,H76C)
;
_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 0.64610(2) 0.36931(3) 0.55151(2) 0.02221(12) Uani 1 1 d . . . . .
Cr2 Cr 0.60725(2) 0.23595(3) 0.59012(2) 0.02093(12) Uani 1 1 d . . . . .
Cr3 Cr 0.58619(2) 0.23045(3) 0.67492(2) 0.02027(12) Uani 1 1 d . . . . .
Cr4 Cr 0.59057(2) 0.36182(3) 0.75127(2) 0.02638(13) Uani 1 1 d . . . . .
Cr5 Cr 0.61243(2) 0.55869(3) 0.76838(2) 0.02781(13) Uani 1 1 d . . . . .
Cr6 Cr 0.64033(2) 0.69875(3) 0.71847(2) 0.02600(13) Uani 1 1 d . . . . .
Cr7 Cr 0.66562(2) 0.70175(3) 0.63740(2) 0.02255(13) Uani 1 1 d . . . . .
Cr8 Cr 0.65932(2) 0.57012(3) 0.56088(2) 0.02331(13) Uani 1 1 d . . . . .
F1 F 0.63510(4) 0.32747(10) 0.59567(5) 0.0223(4) Uani 1 1 d . . . . .
F2 F 0.59102(4) 0.28499(10) 0.62886(5) 0.0222(4) Uani 1 1 d . . . . .
F3 F 0.60481(4) 0.32141(10) 0.70945(5) 0.0232(4) Uani 1 1 d . . . . .
F4 F 0.59407(4) 0.46920(10) 0.73278(5) 0.0239(4) Uani 1 1 d . . . . .
F5 F 0.63625(4) 0.58926(10) 0.73462(6) 0.0245(4) Uani 1 1 d . . . . .
F6 F 0.63713(4) 0.66589(10) 0.66445(6) 0.0252(4) Uani 1 1 d . . . . .
F7 F 0.66606(4) 0.59474(10) 0.61694(5) 0.0233(4) Uani 1 1 d . . . . .
F8 F 0.63585(4) 0.47570(10) 0.56478(5) 0.0237(4) Uani 1 1 d . . . . .
O1 O 0.65785(6) 0.26198(14) 0.53798(8) 0.0337(6) Uani 1 1 d . . . . .
O2 O 0.62351(6) 0.17920(14) 0.55253(7) 0.0323(6) Uani 1 1 d . . . . .
O3 O 0.60111(6) 0.35787(14) 0.51335(7) 0.0302(6) Uani 1 1 d . . . . .
O4 O 0.57296(5) 0.28893(15) 0.54473(7) 0.0329(6) Uani 1 1 d . . . . .
O5 O 0.57770(6) 0.14508(13) 0.58304(7) 0.0294(5) Uani 1 1 d . . . . .
O6 O 0.56520(5) 0.13918(13) 0.63964(7) 0.0263(5) Uani 1 1 d . . . . .
O7 O 0.64386(5) 0.18990(13) 0.63548(7) 0.0253(5) Uani 1 1 d . . . . .
O8 O 0.63103(5) 0.19162(13) 0.69176(7) 0.0255(5) Uani 1 1 d . . . . .
O9 O 0.58230(6) 0.16794(14) 0.72008(7) 0.0310(6) Uani 1 1 d . . . . .
O10 O 0.58761(7) 0.25328(15) 0.77148(8) 0.0449(7) Uani 1 1 d . . . . .
O11 O 0.54270(5) 0.27725(14) 0.66075(7) 0.0284(5) Uani 1 1 d . . . . .
O12 O 0.54538(5) 0.35858(14) 0.71327(7) 0.0326(6) Uani 1 1 d . . . . .
O13 O 0.57513(7) 0.40123(16) 0.79371(8) 0.0440(7) Uani 1 1 d . . . . .
O14 O 0.58794(7) 0.53085(16) 0.80321(9) 0.0491(8) Uani 1 1 d . . . . .
O15 O 0.63541(6) 0.36434(14) 0.79064(8) 0.0418(7) Uani 1 1 d . . . . .
O16 O 0.64897(6) 0.49341(15) 0.80297(8) 0.0424(7) Uani 1 1 d . . . . .
O17 O 0.63025(8) 0.64685(16) 0.80709(8) 0.0530(8) Uani 1 1 d . . . . .
O18 O 0.64495(7) 0.74093(15) 0.77248(9) 0.0436(7) Uani 1 1 d . . . . .
O19 O 0.57587(6) 0.62622(15) 0.73582(9) 0.0410(7) Uani 1 1 d . . . . .
O20 O 0.59323(6) 0.71259(15) 0.69927(8) 0.0386(6) Uani 1 1 d . . . . .
O21 O 0.64265(7) 0.81121(14) 0.70379(9) 0.0419(7) Uani 1 1 d . . . . .
O22 O 0.66497(6) 0.81277(13) 0.65595(7) 0.0312(6) Uani 1 1 d . . . . .
O23 O 0.68704(5) 0.68144(15) 0.73889(7) 0.0334(6) Uani 1 1 d . . . . .
O24 O 0.70331(5) 0.67075(14) 0.68547(7) 0.0292(5) Uani 1 1 d . . . . .
O25 O 0.69534(6) 0.74096(14) 0.61143(8) 0.0332(6) Uani 1 1 d . . . . .
O26 O 0.68310(6) 0.66563(14) 0.55430(7) 0.0325(6) Uani 1 1 d . . . . .
O27 O 0.62805(5) 0.73127(13) 0.58832(7) 0.0300(5) Uani 1 1 d . . . . .
O28 O 0.61906(5) 0.63282(14) 0.54118(7) 0.0307(6) Uani 1 1 d . . . . .
O29 O 0.65206(6) 0.54444(14) 0.50364(7) 0.0326(6) Uani 1 1 d . . . . .
O30 O 0.65637(6) 0.40916(14) 0.50500(7) 0.0316(6) Uani 1 1 d . . . . .
O31 O 0.70106(5) 0.51197(13) 0.58001(7) 0.0277(5) Uani 1 1 d . . . . .
O32 O 0.69116(5) 0.38171(13) 0.58857(7) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.64535(9) 0.1941(2) 0.53851(11) 0.0307(8) Uani 1 1 d D . . . .
C2 C 0.65832(13) 0.1228(3) 0.52094(16) 0.0676(12) Uani 1 1 d D U . . .
C9 C 0.57524(9) 0.3338(2) 0.51680(11) 0.0352(9) Uani 1 1 d D . . . .
C10 C 0.54349(11) 0.3598(4) 0.48328(17) 0.0883(17) Uani 1 1 d D U . . .
C17 C 0.56105(7) 0.11988(18) 0.60317(10) 0.0224(7) Uani 1 1 d . . . . .
C18 C 0.53249(8) 0.0643(2) 0.58047(11) 0.0289(8) Uani 1 1 d . . . . .
C19 C 0.53996(9) 0.0116(2) 0.54946(12) 0.0420(10) Uani 1 1 d . . . . .
H19A H 0.5456 0.0453 0.5306 0.063 Uiso 1 1 calc R . . . .
H19B H 0.5578 -0.0236 0.5636 0.063 Uiso 1 1 calc R . . . .
H19C H 0.5212 -0.0202 0.5345 0.063 Uiso 1 1 calc R . . . .
C20 C 0.52347(11) 0.0125(3) 0.61065(14) 0.0586(13) Uani 1 1 d . . . . .
H20A H 0.5188 0.0468 0.6301 0.088 Uiso 1 1 calc R . . . .
H20B H 0.5046 -0.0193 0.5959 0.088 Uiso 1 1 calc R . . . .
H20C H 0.5413 -0.0227 0.6251 0.088 Uiso 1 1 calc R . . . .
C21 C 0.50465(10) 0.1218(3) 0.55762(15) 0.0627(14) Uani 1 1 d . . . . .
H21A H 0.4998 0.1554 0.5772 0.094 Uiso 1 1 calc R . . . .
H21B H 0.5109 0.1553 0.5392 0.094 Uiso 1 1 calc R . . . .
H21C H 0.4857 0.0910 0.5421 0.094 Uiso 1 1 calc R . . . .
C22 C 0.65122(8) 0.19529(18) 0.67395(11) 0.0241(7) Uani 1 1 d . . . . .
C23 C 0.68663(8) 0.2125(2) 0.70030(12) 0.0354(9) Uani 1 1 d . . . . .
C24 C 0.70958(9) 0.1857(3) 0.67884(16) 0.0616(14) Uani 1 1 d . . . . .
H24A H 0.7316 0.1974 0.6962 0.092 Uiso 1 1 calc R . . . .
H24B H 0.7072 0.1286 0.6735 0.092 Uiso 1 1 calc R . . . .
H24C H 0.7043 0.2144 0.6533 0.092 Uiso 1 1 calc R . . . .
C25 C 0.68810(10) 0.3052(2) 0.70488(14) 0.0506(11) Uani 1 1 d . . . . .
H25A H 0.7099 0.3214 0.7213 0.076 Uiso 1 1 calc R . . . .
H25B H 0.6818 0.3298 0.6781 0.076 Uiso 1 1 calc R . . . .
H25C H 0.6735 0.3224 0.7181 0.076 Uiso 1 1 calc R . . . .
C26 C 0.69599(11) 0.1724(3) 0.74248(14) 0.0639(14) Uani 1 1 d . . . . .
H26A H 0.7183 0.1840 0.7585 0.096 Uiso 1 1 calc R . . . .
H26B H 0.6825 0.1930 0.7564 0.096 Uiso 1 1 calc R . . . .
H26C H 0.6931 0.1149 0.7391 0.096 Uiso 1 1 calc R . . . .
C27 C 0.58494(8) 0.1842(2) 0.75634(11) 0.0297(8) Uani 1 1 d D . . . .
C28 C 0.58630(11) 0.1123(2) 0.78453(12) 0.0490(9) Uani 1 1 d D U . . .
C35 C 0.53073(8) 0.3265(2) 0.67867(11) 0.0263(8) Uani 1 1 d . . . . .
C36 C 0.49480(9) 0.3479(3) 0.65632(14) 0.0452(10) Uani 1 1 d . . . . .
C37 C 0.49156(13) 0.3860(4) 0.61520(17) 0.097(2) Uani 1 1 d . . . . .
H37A H 0.4996 0.3490 0.5999 0.145 Uiso 1 1 calc R . . . .
H37B H 0.4691 0.3977 0.5998 0.145 Uiso 1 1 calc R . . . .
H37C H 0.5039 0.4352 0.6200 0.145 Uiso 1 1 calc R . . . .
C38 C 0.48259(12) 0.4032(4) 0.68169(18) 0.091(2) Uani 1 1 d . . . . .
H38A H 0.4850 0.3772 0.7073 0.136 Uiso 1 1 calc R . . . .
H38B H 0.4949 0.4526 0.6871 0.136 Uiso 1 1 calc R . . . .
H38C H 0.4600 0.4151 0.6669 0.136 Uiso 1 1 calc R . . . .
C39 C 0.47517(11) 0.2695(3) 0.6475(2) 0.097(2) Uani 1 1 d . . . . .
H39A H 0.4830 0.2342 0.6313 0.146 Uiso 1 1 calc R . . . .
H39B H 0.4775 0.2434 0.6731 0.146 Uiso 1 1 calc R . . . .
H39C H 0.4526 0.2815 0.6327 0.146 Uiso 1 1 calc R . . . .
C40 C 0.57494(8) 0.4687(2) 0.80967(11) 0.0304(8) Uani 1 1 d D . . . .
C41 C 0.55686(11) 0.4749(3) 0.83932(13) 0.0540(11) Uani 1 1 d D U . . .
C48 C 0.65411(8) 0.4197(2) 0.80984(10) 0.0314(8) Uani 1 1 d D . . . .
C49 C 0.68537(9) 0.3946(3) 0.84481(12) 0.0480(10) Uani 1 1 d D U . . .
C56 C 0.64076(8) 0.7150(2) 0.80360(12) 0.0324(8) Uani 1 1 d . . . . .
C57 C 0.64760(12) 0.7729(3) 0.83978(14) 0.0561(11) Uani 1 1 d . U . . .
C58 C 0.61473(16) 0.8102(4) 0.8337(2) 0.117(2) Uani 1 1 d . U . . .
H58A H 0.6070 0.8396 0.8082 0.176 Uiso 1 1 calc R . . . .
H58B H 0.5996 0.7681 0.8331 0.176 Uiso 1 1 calc R . . . .
H58C H 0.6169 0.8465 0.8561 0.176 Uiso 1 1 calc R . . . .
C59 C 0.66003(17) 0.7269(4) 0.87945(16) 0.0994(19) Uani 1 1 d . U . . .
H59A H 0.6444 0.6864 0.8795 0.149 Uiso 1 1 calc R . . . .
H59B H 0.6802 0.7013 0.8823 0.149 Uiso 1 1 calc R . . . .
H59C H 0.6634 0.7635 0.9020 0.149 Uiso 1 1 calc R . . . .
C60 C 0.67155(17) 0.8369(4) 0.83883(18) 0.104(2) Uani 1 1 d . U . . .
H60A H 0.6632 0.8657 0.8132 0.156 Uiso 1 1 calc R . . . .
H60B H 0.6750 0.8740 0.8612 0.156 Uiso 1 1 calc R . . . .
H60C H 0.6918 0.8118 0.8415 0.156 Uiso 1 1 calc R . . . .
C61 C 0.57184(8) 0.6820(2) 0.70991(12) 0.0338(9) Uani 1 1 d D . . . .
C62 C 0.53722(10) 0.7159(3) 0.69093(14) 0.0594(12) Uani 1 1 d D U . . .
C69 C 0.65150(8) 0.8460(2) 0.67789(12) 0.0316(9) Uani 1 1 d D . . . .
C70 C 0.64374(9) 0.9361(2) 0.67104(13) 0.0426(10) Uani 1 1 d D U . . .
C77 C 0.70685(8) 0.65903(19) 0.72236(11) 0.0275(8) Uani 1 1 d . . . . .
C78 C 0.73623(9) 0.6106(2) 0.74894(12) 0.0413(10) Uani 1 1 d . . . . .
C79 C 0.74550(12) 0.6323(3) 0.79450(14) 0.0715(15) Uani 1 1 d . . . . .
H79A H 0.7641 0.6011 0.8107 0.107 Uiso 1 1 calc R . . . .
H79B H 0.7506 0.6889 0.7983 0.107 Uiso 1 1 calc R . . . .
H79C H 0.7276 0.6205 0.8030 0.107 Uiso 1 1 calc R . . . .
C80 C 0.72468(12) 0.5225(3) 0.74133(18) 0.0747(16) Uani 1 1 d . . . . .
H80A H 0.7420 0.4871 0.7572 0.112 Uiso 1 1 calc R . . . .
H80B H 0.7063 0.5151 0.7495 0.112 Uiso 1 1 calc R . . . .
H80C H 0.7185 0.5101 0.7126 0.112 Uiso 1 1 calc R . . . .
C81 C 0.76483(9) 0.6248(3) 0.73524(15) 0.0608(13) Uani 1 1 d . . . . .
H81A H 0.7832 0.5938 0.7523 0.091 Uiso 1 1 calc R . . . .
H81B H 0.7590 0.6083 0.7071 0.091 Uiso 1 1 calc R . . . .
H81C H 0.7703 0.6813 0.7377 0.091 Uiso 1 1 calc R . . . .
C82 C 0.69724(8) 0.7237(2) 0.57728(11) 0.0293(8) Uani 1 1 d . . . . .
C83 C 0.71835(10) 0.7777(2) 0.56134(13) 0.0439(10) Uani 1 1 d . . . . .
C84 C 0.73462(16) 0.8432(3) 0.59163(19) 0.100(2) Uani 1 1 d . . . . .
H84A H 0.7479 0.8193 0.6174 0.150 Uiso 1 1 calc R . . . .
H84B H 0.7480 0.8754 0.5811 0.150 Uiso 1 1 calc R . . . .
H84C H 0.7184 0.8770 0.5958 0.150 Uiso 1 1 calc R . . . .
C85 C 0.74377(12) 0.7231(3) 0.55418(18) 0.0787(17) Uani 1 1 d . . . . .
H85A H 0.7330 0.6815 0.5348 0.118 Uiso 1 1 calc R . . . .
H85B H 0.7571 0.7548 0.5435 0.118 Uiso 1 1 calc R . . . .
H85C H 0.7571 0.6988 0.5798 0.118 Uiso 1 1 calc R . . . .
C86 C 0.69686(15) 0.8104(4) 0.51981(18) 0.100(2) Uani 1 1 d . . . . .
H86A H 0.6871 0.7662 0.5017 0.149 Uiso 1 1 calc R . . . .
H86B H 0.6801 0.8437 0.5231 0.149 Uiso 1 1 calc R . . . .
H86C H 0.7097 0.8421 0.5083 0.149 Uiso 1 1 calc R . . . .
C87 C 0.61215(8) 0.6987(2) 0.55452(11) 0.0280(8) Uani 1 1 d . . . . .
C88 C 0.58252(9) 0.7453(2) 0.52586(12) 0.0421(10) Uani 1 1 d . . . . .
C89 C 0.56170(10) 0.7715(3) 0.54990(15) 0.0609(14) Uani 1 1 d . . . . .
H89A H 0.5745 0.8039 0.5730 0.091 Uiso 1 1 calc R . . . .
H89B H 0.5436 0.8027 0.5324 0.091 Uiso 1 1 calc R . . . .
H89C H 0.5538 0.7245 0.5596 0.091 Uiso 1 1 calc R . . . .
C90 C 0.59590(12) 0.8207(3) 0.51237(18) 0.089(2) Uani 1 1 d . . . . .
H90A H 0.6083 0.8519 0.5362 0.133 Uiso 1 1 calc R . . . .
H90B H 0.6097 0.8050 0.4978 0.133 Uiso 1 1 calc R . . . .
H90C H 0.5782 0.8529 0.4947 0.133 Uiso 1 1 calc R . . . .
C91 C 0.56297(11) 0.6945(3) 0.48960(14) 0.0784(18) Uani 1 1 d . . . . .
H91A H 0.5764 0.6783 0.4746 0.118 Uiso 1 1 calc R . . . .
H91B H 0.5551 0.6473 0.4991 0.118 Uiso 1 1 calc R . . . .
H91C H 0.5449 0.7254 0.4719 0.118 Uiso 1 1 calc R . . . .
C92 C 0.65385(8) 0.4769(2) 0.48776(11) 0.0290(8) Uani 1 1 d . . . . .
C93 C 0.65290(11) 0.4799(2) 0.44365(12) 0.0467(11) Uani 1 1 d . . . . .
C94 C 0.62073(13) 0.5182(3) 0.41721(13) 0.0706(15) Uani 1 1 d . . . . .
H94A H 0.6194 0.5209 0.3891 0.106 Uiso 1 1 calc R . . . .
H94B H 0.6031 0.4860 0.4187 0.106 Uiso 1 1 calc R . . . .
H94C H 0.6194 0.5718 0.4271 0.106 Uiso 1 1 calc R . . . .
C95 C 0.68128(15) 0.5330(4) 0.44362(18) 0.0878(19) Uani 1 1 d . . . . .
H95A H 0.7014 0.5083 0.4604 0.132 Uiso 1 1 calc R . . . .
H95B H 0.6807 0.5387 0.4159 0.132 Uiso 1 1 calc R . . . .
H95C H 0.6795 0.5855 0.4545 0.132 Uiso 1 1 calc R . . . .
C96 C 0.65607(15) 0.3949(3) 0.42829(14) 0.0732(16) Uani 1 1 d . . . . .
H96A H 0.6765 0.3719 0.4453 0.110 Uiso 1 1 calc R . . . .
H96B H 0.6386 0.3616 0.4295 0.110 Uiso 1 1 calc R . . . .
H96C H 0.6551 0.3979 0.4004 0.110 Uiso 1 1 calc R . . . .
C97 C 0.70999(8) 0.4418(2) 0.59269(10) 0.0262(8) Uani 1 1 d . . . . .
C98 C 0.74624(8) 0.4252(2) 0.61339(12) 0.0382(9) Uani 1 1 d . . . . .
C99 C 0.76541(10) 0.5038(3) 0.62211(17) 0.0687(15) Uani 1 1 d . . . . .
H99A H 0.7611 0.5329 0.5968 0.103 Uiso 1 1 calc R . . . .
H99B H 0.7590 0.5362 0.6408 0.103 Uiso 1 1 calc R . . . .
H99C H 0.7882 0.4920 0.6343 0.103 Uiso 1 1 calc R . . . .
C100 C 0.75258(11) 0.3785(4) 0.65242(18) 0.102(2) Uani 1 1 d . . . . .
H10A H 0.7403 0.3291 0.6463 0.153 Uiso 1 1 calc R . . . .
H10B H 0.7753 0.3662 0.6647 0.153 Uiso 1 1 calc R . . . .
H10C H 0.7462 0.4104 0.6712 0.153 Uiso 1 1 calc R . . . .
C101 C 0.75553(12) 0.3755(4) 0.5826(2) 0.0877(19) Uani 1 1 d . . . . .
H10D H 0.7513 0.4064 0.5578 0.131 Uiso 1 1 calc R . . . .
H10E H 0.7782 0.3622 0.5942 0.131 Uiso 1 1 calc R . . . .
H10F H 0.7429 0.3266 0.5762 0.131 Uiso 1 1 calc R . . . .
C3 C 0.6908(2) 0.0996(5) 0.5556(3) 0.094(2) Uani 0.726(6) 1 d D U P A 1
H3A H 0.6867 0.0836 0.5797 0.142 Uiso 0.726(6) 1 calc R . P A 1
H3B H 0.7006 0.0554 0.5465 0.142 Uiso 0.726(6) 1 calc R . P A 1
H3C H 0.7052 0.1453 0.5620 0.142 Uiso 0.726(6) 1 calc R . P A 1
C5 C 0.6356(2) 0.0504(4) 0.5126(3) 0.086(2) Uani 0.726(6) 1 d D U P A 1
H5A H 0.6322 0.0361 0.5374 0.129 Uiso 0.726(6) 1 calc R . P A 1
H5B H 0.6152 0.0640 0.4916 0.129 Uiso 0.726(6) 1 calc R . P A 1
H5C H 0.6451 0.0054 0.5037 0.129 Uiso 0.726(6) 1 calc R . P A 1
C7 C 0.6645(2) 0.1478(4) 0.4833(3) 0.087(2) Uani 0.726(6) 1 d D U P A 1
H7A H 0.6789 0.1935 0.4896 0.130 Uiso 0.726(6) 1 calc R . P A 1
H7B H 0.6743 0.1036 0.4740 0.130 Uiso 0.726(6) 1 calc R . P A 1
H7C H 0.6444 0.1622 0.4619 0.130 Uiso 0.726(6) 1 calc R . P A 1
C11 C 0.5291(2) 0.2807(6) 0.4585(3) 0.107(3) Uani 0.630(8) 1 d D U P B 1
H11A H 0.5263 0.2404 0.4768 0.161 Uiso 0.630(8) 1 calc R . P B 1
H11B H 0.5084 0.2925 0.4375 0.161 Uiso 0.630(8) 1 calc R . P B 1
H11C H 0.5436 0.2606 0.4459 0.161 Uiso 0.630(8) 1 calc R . P B 1
C13 C 0.5189(2) 0.3814(8) 0.5043(3) 0.103(3) Uani 0.630(8) 1 d D U P B 1
H13A H 0.5186 0.3387 0.5229 0.155 Uiso 0.630(8) 1 calc R . P B 1
H13B H 0.5254 0.4311 0.5194 0.155 Uiso 0.630(8) 1 calc R . P B 1
H13C H 0.4976 0.3879 0.4837 0.155 Uiso 0.630(8) 1 calc R . P B 1
C15 C 0.5472(2) 0.4200(7) 0.4532(3) 0.106(3) Uani 0.630(8) 1 d D U P B 1
H15A H 0.5262 0.4331 0.4333 0.159 Uiso 0.630(8) 1 calc R . P B 1
H15B H 0.5572 0.4683 0.4677 0.159 Uiso 0.630(8) 1 calc R . P B 1
H15C H 0.5605 0.3974 0.4395 0.159 Uiso 0.630(8) 1 calc R . P B 1
C30 C 0.62425(19) 0.0933(6) 0.8021(3) 0.0509(19) Uani 0.611(17) 1 d D U P C 1
H30A H 0.6313 0.0823 0.7796 0.076 Uiso 0.611(17) 1 calc R . P C 1
H30B H 0.6359 0.1391 0.8173 0.076 Uiso 0.611(17) 1 calc R . P C 1
H30C H 0.6284 0.0469 0.8198 0.076 Uiso 0.611(17) 1 calc R . P C 1
C32 C 0.5748(3) 0.1295(7) 0.8189(3) 0.053(2) Uani 0.611(17) 1 d D U P C 1
H32A H 0.5765 0.0813 0.8349 0.080 Uiso 0.611(17) 1 calc R . P C 1
H32B H 0.5879 0.1714 0.8361 0.080 Uiso 0.611(17) 1 calc R . P C 1
H32C H 0.5525 0.1469 0.8078 0.080 Uiso 0.611(17) 1 calc R . P C 1
C34 C 0.5705(3) 0.0368(5) 0.7596(3) 0.055(2) Uani 0.611(17) 1 d D U P C 1
H34A H 0.5788 0.0286 0.7379 0.083 Uiso 0.611(17) 1 calc R . P C 1
H34B H 0.5754 -0.0097 0.7774 0.083 Uiso 0.611(17) 1 calc R . P C 1
H34C H 0.5473 0.0441 0.7478 0.083 Uiso 0.611(17) 1 calc R . P C 1
C43 C 0.5689(2) 0.5426(5) 0.8689(3) 0.089(3) Uani 0.800(8) 1 d D U P D 1
H43A H 0.5682 0.5920 0.8540 0.133 Uiso 0.800(8) 1 calc R . P D 1
H43B H 0.5555 0.5478 0.8850 0.133 Uiso 0.800(8) 1 calc R . P D 1
H43C H 0.5909 0.5319 0.8867 0.133 Uiso 0.800(8) 1 calc R . P D 1
C45 C 0.52084(16) 0.4899(7) 0.8108(2) 0.114(3) Uani 0.800(8) 1 d D U P D 1
H45A H 0.5134 0.4456 0.7919 0.171 Uiso 0.800(8) 1 calc R . P D 1
H45B H 0.5076 0.4940 0.8273 0.171 Uiso 0.800(8) 1 calc R . P D 1
H45C H 0.5194 0.5393 0.7958 0.171 Uiso 0.800(8) 1 calc R . P D 1
C47 C 0.5575(2) 0.3950(4) 0.8610(2) 0.085(3) Uani 0.800(8) 1 d D U P D 1
H47A H 0.5495 0.3528 0.8409 0.127 Uiso 0.800(8) 1 calc R . P D 1
H47B H 0.5793 0.3829 0.8787 0.127 Uiso 0.800(8) 1 calc R . P D 1
H47C H 0.5439 0.3988 0.8771 0.127 Uiso 0.800(8) 1 calc R . P D 1
C50 C 0.7059(2) 0.4689(5) 0.8640(3) 0.106(4) Uani 0.652(10) 1 d D U P E 1
H50A H 0.7117 0.4966 0.8435 0.160 Uiso 0.652(10) 1 calc R . P E 1
H50B H 0.6936 0.5047 0.8745 0.160 Uiso 0.652(10) 1 calc R . P E 1
H50C H 0.7252 0.4522 0.8861 0.160 Uiso 0.652(10) 1 calc R . P E 1
C52 C 0.6760(2) 0.3506(9) 0.8759(3) 0.107(4) Uani 0.652(10) 1 d D U P E 1
H52A H 0.6637 0.3860 0.8866 0.160 Uiso 0.652(10) 1 calc R . P E 1
H52B H 0.6629 0.3045 0.8632 0.160 Uiso 0.652(10) 1 calc R . P E 1
H52C H 0.6952 0.3329 0.8980 0.160 Uiso 0.652(10) 1 calc R . P E 1
C54 C 0.7046(2) 0.3399(9) 0.8277(3) 0.107(4) Uani 0.652(10) 1 d D U P E 1
H54A H 0.7106 0.3688 0.8077 0.160 Uiso 0.652(10) 1 calc R . P E 1
H54B H 0.7239 0.3221 0.8497 0.160 Uiso 0.652(10) 1 calc R . P E 1
H54C H 0.6916 0.2937 0.8149 0.160 Uiso 0.652(10) 1 calc R . P E 1
C63 C 0.51393(14) 0.6436(4) 0.6713(2) 0.086(2) Uani 0.819(7) 1 d D U P F 1
H63A H 0.5156 0.6039 0.6922 0.129 Uiso 0.819(7) 1 calc R . P F 1
H63B H 0.4920 0.6629 0.6597 0.129 Uiso 0.819(7) 1 calc R . P F 1
H63C H 0.5199 0.6194 0.6500 0.129 Uiso 0.819(7) 1 calc R . P F 1
C65 C 0.52746(16) 0.7467(5) 0.7256(2) 0.086(2) Uani 0.819(7) 1 d D U P F 1
H65A H 0.5302 0.7044 0.7454 0.129 Uiso 0.819(7) 1 calc R . P F 1
H65B H 0.5409 0.7920 0.7386 0.129 Uiso 0.819(7) 1 calc R . P F 1
H65C H 0.5051 0.7633 0.7147 0.129 Uiso 0.819(7) 1 calc R . P F 1
C67 C 0.5340(2) 0.7764(5) 0.6579(2) 0.080(2) Uani 0.819(7) 1 d D U P F 1
H67A H 0.5407 0.7522 0.6371 0.120 Uiso 0.819(7) 1 calc R . P F 1
H67B H 0.5118 0.7936 0.6457 0.120 Uiso 0.819(7) 1 calc R . P F 1
H67C H 0.5476 0.8224 0.6695 0.120 Uiso 0.819(7) 1 calc R . P F 1
C71 C 0.6407(2) 0.9754(6) 0.7082(3) 0.066(3) Uani 0.786(12) 1 d D U P G 1
H71A H 0.6610 0.9708 0.7311 0.099 Uiso 0.786(12) 1 calc R . P G 1
H71B H 0.6353 1.0315 0.7026 0.099 Uiso 0.786(12) 1 calc R . P G 1
H71C H 0.6239 0.9489 0.7149 0.099 Uiso 0.786(12) 1 calc R . P G 1
C73 C 0.67042(15) 0.9801(3) 0.6596(2) 0.0433(16) Uani 0.786(12) 1 d D U P G 1
H73A H 0.6723 0.9548 0.6357 0.065 Uiso 0.786(12) 1 calc R . P G 1
H73B H 0.6646 1.0359 0.6537 0.065 Uiso 0.786(12) 1 calc R . P G 1
H73C H 0.6908 0.9765 0.6822 0.065 Uiso 0.786(12) 1 calc R . P G 1
C75 C 0.61275(17) 0.9402(4) 0.6331(3) 0.081(3) Uani 0.786(12) 1 d D U P G 1
H75A H 0.6162 0.9141 0.6104 0.122 Uiso 0.786(12) 1 calc R . P G 1
H75B H 0.5955 0.9132 0.6386 0.122 Uiso 0.786(12) 1 calc R . P G 1
H75C H 0.6069 0.9958 0.6262 0.122 Uiso 0.786(12) 1 calc R . P G 1
C4 C 0.6543(6) 0.0442(8) 0.5396(6) 0.074(3) Uani 0.274(6) 1 d D U P A 2
H4A H 0.6324 0.0397 0.5388 0.111 Uiso 0.274(6) 1 calc R . P A 2
H4B H 0.6588 0.0003 0.5244 0.111 Uiso 0.274(6) 1 calc R . P A 2
H4C H 0.6691 0.0419 0.5677 0.111 Uiso 0.274(6) 1 calc R . P A 2
C6 C 0.6356(5) 0.1259(12) 0.4748(4) 0.085(4) Uani 0.274(6) 1 d D U P A 2
H6A H 0.6384 0.1767 0.4631 0.127 Uiso 0.274(6) 1 calc R . P A 2
H6B H 0.6410 0.0824 0.4602 0.127 Uiso 0.274(6) 1 calc R . P A 2
H6C H 0.6134 0.1205 0.4727 0.127 Uiso 0.274(6) 1 calc R . P A 2
C8 C 0.6916(4) 0.1398(10) 0.5198(7) 0.076(3) Uani 0.274(6) 1 d D U P A 2
H8A H 0.6914 0.1916 0.5072 0.115 Uiso 0.274(6) 1 calc R . P A 2
H8B H 0.7074 0.1402 0.5473 0.115 Uiso 0.274(6) 1 calc R . P A 2
H8C H 0.6971 0.0986 0.5040 0.115 Uiso 0.274(6) 1 calc R . P A 2
C12 C 0.5131(3) 0.3429(13) 0.4924(6) 0.098(4) Uani 0.370(8) 1 d D U P B 2
H12A H 0.5151 0.3679 0.5181 0.147 Uiso 0.370(8) 1 calc R . P B 2
H12B H 0.4946 0.3646 0.4707 0.147 Uiso 0.370(8) 1 calc R . P B 2
H12C H 0.5105 0.2855 0.4943 0.147 Uiso 0.370(8) 1 calc R . P B 2
C14 C 0.5466(3) 0.4558(7) 0.4796(5) 0.089(3) Uani 0.370(8) 1 d D U P B 2
H14A H 0.5469 0.4811 0.5046 0.134 Uiso 0.370(8) 1 calc R . P B 2
H14B H 0.5663 0.4683 0.4754 0.134 Uiso 0.370(8) 1 calc R . P B 2
H14C H 0.5284 0.4756 0.4568 0.134 Uiso 0.370(8) 1 calc R . P B 2
C16 C 0.5431(4) 0.3234(12) 0.4437(4) 0.109(4) Uani 0.370(8) 1 d D U P B 2
H16A H 0.5630 0.3365 0.4399 0.164 Uiso 0.370(8) 1 calc R . P B 2
H16B H 0.5410 0.2657 0.4448 0.164 Uiso 0.370(8) 1 calc R . P B 2
H16C H 0.5250 0.3448 0.4212 0.164 Uiso 0.370(8) 1 calc R . P B 2
C29 C 0.6167(3) 0.0658(10) 0.7973(6) 0.057(3) Uani 0.389(17) 1 d D U P C 2
H29A H 0.6155 0.0220 0.8149 0.086 Uiso 0.389(17) 1 calc R . P C 2
H29B H 0.6198 0.0444 0.7734 0.086 Uiso 0.389(17) 1 calc R . P C 2
H29C H 0.6346 0.1005 0.8121 0.086 Uiso 0.389(17) 1 calc R . P C 2
C31 C 0.5814(5) 0.1518(11) 0.8231(5) 0.046(3) Uani 0.389(17) 1 d D U P C 2
H31A H 0.5615 0.1820 0.8142 0.070 Uiso 0.389(17) 1 calc R . P C 2
H31B H 0.5805 0.1100 0.8418 0.070 Uiso 0.389(17) 1 calc R . P C 2
H31C H 0.5993 0.1874 0.8368 0.070 Uiso 0.389(17) 1 calc R . P C 2
C33 C 0.5550(4) 0.0619(11) 0.7617(4) 0.070(4) Uani 0.389(17) 1 d D U P C 2
H33A H 0.5363 0.0966 0.7544 0.105 Uiso 0.389(17) 1 calc R . P C 2
H33B H 0.5564 0.0385 0.7372 0.105 Uiso 0.389(17) 1 calc R . P C 2
H33C H 0.5530 0.0195 0.7795 0.105 Uiso 0.389(17) 1 calc R . P C 2
C42 C 0.5856(6) 0.461(2) 0.8824(6) 0.090(8) Uani 0.200(8) 1 d D U P D 2
H42A H 0.6019 0.5023 0.8863 0.136 Uiso 0.200(8) 1 calc R . P D 2
H42B H 0.5772 0.4644 0.9042 0.136 Uiso 0.200(8) 1 calc R . P D 2
H42C H 0.5951 0.4089 0.8827 0.136 Uiso 0.200(8) 1 calc R . P D 2
C44 C 0.5475(8) 0.5628(11) 0.8428(10) 0.068(6) Uani 0.200(8) 1 d D U P D 2
H44A H 0.5662 0.5969 0.8481 0.103 Uiso 0.200(8) 1 calc R . P D 2
H44B H 0.5307 0.5791 0.8175 0.103 Uiso 0.200(8) 1 calc R . P D 2
H44C H 0.5397 0.5678 0.8650 0.103 Uiso 0.200(8) 1 calc R . P D 2
C46 C 0.5312(7) 0.4147(17) 0.8313(10) 0.074(7) Uani 0.200(8) 1 d D U P D 2
H46A H 0.5206 0.4212 0.8507 0.111 Uiso 0.200(8) 1 calc R . P D 2
H46B H 0.5157 0.4216 0.8039 0.111 Uiso 0.200(8) 1 calc R . P D 2
H46C H 0.5405 0.3614 0.8340 0.111 Uiso 0.200(8) 1 calc R . P D 2
C51 C 0.6854(5) 0.4394(14) 0.8832(4) 0.090(6) Uani 0.348(10) 1 d . U P E 2
H51A H 0.6661 0.4258 0.8884 0.135 Uiso 0.348(10) 1 calc R . P E 2
H51B H 0.7042 0.4236 0.9065 0.135 Uiso 0.348(10) 1 calc R . P E 2
H51C H 0.6860 0.4967 0.8790 0.135 Uiso 0.348(10) 1 calc R . P E 2
C53 C 0.6824(5) 0.3022(11) 0.8550(7) 0.098(6) Uani 0.348(10) 1 d . U P E 2
H53A H 0.6641 0.2950 0.8632 0.147 Uiso 0.348(10) 1 calc R . P E 2
H53B H 0.6795 0.2701 0.8310 0.147 Uiso 0.348(10) 1 calc R . P E 2
H53C H 0.7019 0.2855 0.8770 0.147 Uiso 0.348(10) 1 calc R . P E 2
C55 C 0.7125(4) 0.4075(17) 0.8324(6) 0.096(6) Uani 0.348(10) 1 d . U P E 2
H55A H 0.7322 0.3918 0.8543 0.143 Uiso 0.348(10) 1 calc R . P E 2
H55B H 0.7099 0.3756 0.8084 0.143 Uiso 0.348(10) 1 calc R . P E 2
H55C H 0.7137 0.4638 0.8262 0.143 Uiso 0.348(10) 1 calc R . P E 2
C64 C 0.5122(6) 0.6759(19) 0.7051(11) 0.088(7) Uani 0.181(7) 1 d D U P F 2
H64A H 0.4914 0.7010 0.6916 0.131 Uiso 0.181(7) 1 calc R . P F 2
H64B H 0.5108 0.6194 0.6982 0.131 Uiso 0.181(7) 1 calc R . P F 2
H64C H 0.5186 0.6820 0.7344 0.131 Uiso 0.181(7) 1 calc R . P F 2
C66 C 0.5442(5) 0.8010(11) 0.7145(8) 0.064(5) Uani 0.181(7) 1 d D U P F 2
H66A H 0.5600 0.8305 0.7072 0.096 Uiso 0.181(7) 1 calc R . P F 2
H66B H 0.5245 0.8316 0.7068 0.096 Uiso 0.181(7) 1 calc R . P F 2
H66C H 0.5524 0.7918 0.7437 0.096 Uiso 0.181(7) 1 calc R . P F 2
C68 C 0.5311(11) 0.744(2) 0.6466(6) 0.073(7) Uani 0.181(7) 1 d D U P F 2
H68A H 0.5506 0.7672 0.6454 0.110 Uiso 0.181(7) 1 calc R . P F 2
H68B H 0.5249 0.6980 0.6283 0.110 Uiso 0.181(7) 1 calc R . P F 2
H68C H 0.5140 0.7833 0.6383 0.110 Uiso 0.181(7) 1 calc R . P F 2
C72 C 0.6552(7) 0.980(2) 0.7129(7) 0.050(6) Uani 0.214(12) 1 d D U P G 2
H72A H 0.6483 0.9498 0.7318 0.075 Uiso 0.214(12) 1 calc R . P G 2
H72B H 0.6785 0.9837 0.7235 0.075 Uiso 0.214(12) 1 calc R . P G 2
H72C H 0.6459 1.0331 0.7094 0.075 Uiso 0.214(12) 1 calc R . P G 2
C74 C 0.6525(10) 0.9750(16) 0.6380(9) 0.081(8) Uani 0.214(12) 1 d D U P G 2
H74A H 0.6467 1.0313 0.6361 0.122 Uiso 0.214(12) 1 calc R . P G 2
H74B H 0.6755 0.9700 0.6444 0.122 Uiso 0.214(12) 1 calc R . P G 2
H74C H 0.6410 0.9489 0.6122 0.122 Uiso 0.214(12) 1 calc R . P G 2
C76 C 0.6058(3) 0.9366(11) 0.6605(9) 0.049(5) Uani 0.214(12) 1 d D U P G 2
H76A H 0.6011 0.9111 0.6824 0.073 Uiso 0.214(12) 1 calc R . P G 2
H76B H 0.5981 0.9915 0.6574 0.073 Uiso 0.214(12) 1 calc R . P G 2
H76C H 0.5952 0.9075 0.6353 0.073 Uiso 0.214(12) 1 calc R . P G 2
Br1 Br 0.58110(3) 0.49641(7) 0.64951(4) 0.0516(5) Uani 0.3901(18) 1 d D U P H 1
Br2 Br 0.56690(5) 0.53057(14) 0.58314(5) 0.0844(7) Uani 0.3901(18) 1 d D U P H
1
Br3 Br 0.58038(5) 0.45205(10) 0.62075(6) 0.0587(8) Uani 0.2829(18) 1 d D U P I
2
Br4 Br 0.56522(6) 0.58214(11) 0.60557(9) 0.0659(8) Uani 0.2829(18) 1 d D U P I
2
Br5 Br 0.5877(3) 0.5567(7) 0.6251(3) 0.084(4) Uani 0.0673(18) 1 d D U P I -2
Br6 Br 0.5528(3) 0.4682(7) 0.5871(5) 0.138(6) Uani 0.0673(18) 1 d D U P I -2
Br7 Br 0.5912(3) 0.5035(7) 0.6025(4) 0.085(4) Uani 0.0614(18) 1 d D U P H -1
Br8 Br 0.5546(3) 0.5328(9) 0.6298(4) 0.110(5) Uani 0.0614(18) 1 d D U P H -1


_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 1.9043(18) . ?
Cr1 F8 1.9125(18) . ?
Cr1 O1 1.952(2) . ?
Cr1 O3 1.956(2) . ?
Cr1 O30 1.950(2) . ?
Cr1 O32 1.949(2) . ?
Cr2 F1 1.9136(17) . ?
Cr2 F2 1.9233(18) . ?
Cr2 O2 1.948(2) . ?
Cr2 O4 1.953(2) . ?
Cr2 O5 1.945(2) . ?
Cr2 O7 1.957(2) . ?
Cr3 F2 1.9191(18) . ?
Cr3 F3 1.9131(17) . ?
Cr3 O6 1.953(2) . ?
Cr3 O8 1.958(2) . ?
Cr3 O9 1.941(2) . ?
Cr3 O11 1.959(2) . ?
Cr4 F3 1.9061(18) . ?
Cr4 F4 1.9121(18) . ?
Cr4 O10 1.948(2) . ?
Cr4 O12 1.953(2) . ?
Cr4 O13 1.952(3) . ?
Cr4 O15 1.956(3) . ?
Cr5 F4 1.9099(18) . ?
Cr5 F5 1.9100(18) . ?
Cr5 O14 1.952(3) . ?
Cr5 O16 1.950(3) . ?
Cr5 O17 1.946(3) . ?
Cr5 O19 1.950(3) . ?
Cr6 F5 1.9217(18) . ?
Cr6 F6 1.9142(19) . ?
Cr6 O18 1.947(3) . ?
Cr6 O20 1.953(2) . ?
Cr6 O21 1.939(2) . ?
Cr6 O23 1.943(2) . ?
Cr7 F6 1.9204(18) . ?
Cr7 F7 1.9084(18) . ?
Cr7 O22 1.948(2) . ?
Cr7 O24 1.951(2) . ?
Cr7 O25 1.957(2) . ?
Cr7 O27 1.962(2) . ?
Cr8 F7 1.9099(18) . ?
Cr8 F8 1.9045(18) . ?
Cr8 O26 1.954(2) . ?
Cr8 O28 1.953(2) . ?
Cr8 O29 1.948(2) . ?
Cr8 O31 1.967(2) . ?
O1 C1 1.252(4) . ?
O2 C1 1.255(4) . ?
O3 C9 1.256(4) . ?
O4 C9 1.256(4) . ?
O5 C17 1.258(4) . ?
O6 C17 1.258(4) . ?
O7 C22 1.262(4) . ?
O8 C22 1.260(4) . ?
O9 C27 1.255(4) . ?
O10 C27 1.245(4) . ?
O11 C35 1.254(4) . ?
O12 C35 1.259(4) . ?
O13 C40 1.246(4) . ?
O14 C40 1.237(4) . ?
O15 C48 1.249(4) . ?
O16 C48 1.246(4) . ?
O17 C56 1.241(4) . ?
O18 C56 1.241(4) . ?
O19 C61 1.257(4) . ?
O20 C61 1.241(4) . ?
O21 C69 1.247(4) . ?
O22 C69 1.254(4) . ?
O23 C77 1.265(4) . ?
O24 C77 1.253(4) . ?
O25 C82 1.256(4) . ?
O26 C82 1.260(4) . ?
O27 C87 1.251(4) . ?
O28 C87 1.264(4) . ?
O29 C92 1.260(4) . ?
O30 C92 1.255(4) . ?
O31 C97 1.252(4) . ?
O32 C97 1.269(4) . ?
C1 C2 1.532(5) . ?
C2 C3 1.549(8) . ?
C2 C5 1.519(7) . ?
C2 C7 1.494(7) . ?
C2 C4 1.492(11) . ?
C2 C6 1.554(12) . ?
C2 C8 1.512(12) . ?
C9 C10 1.524(5) . ?
C10 C11 1.569(9) . ?
C10 C13 1.557(9) . ?
C10 C15 1.495(8) . ?
C10 C12 1.513(11) . ?
C10 C14 1.601(11) . ?
C10 C16 1.498(12) . ?
C17 C18 1.527(4) . ?
C18 C19 1.515(5) . ?
C18 C20 1.517(5) . ?
C18 C21 1.528(5) . ?
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 1.524(5) . ?
C23 C24 1.528(6) . ?
C23 C25 1.539(5) . ?
C23 C26 1.526(6) . ?
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 1.528(5) . ?
C28 C30 1.592(8) . ?
C28 C32 1.490(8) . ?
C28 C34 1.536(7) . ?
C28 C29 1.467(10) . ?
C28 C31 1.578(10) . ?
C28 C33 1.562(10) . ?
C35 C36 1.533(5) . ?
C36 C37 1.523(7) . ?
C36 C38 1.502(6) . ?
C36 C39 1.526(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.522(5) . ?
C41 C43 1.480(7) . ?
C41 C45 1.558(8) . ?
C41 C47 1.516(7) . ?
C41 C42 1.590(17) . ?
C41 C44 1.525(16) . ?
C41 C46 1.456(16) . ?
C48 C49 1.528(5) . ?
C49 C50 1.527(8) . ?
C49 C52 1.484(8) . ?
C49 C54 1.504(8) . ?
C49 C51 1.529(16) . ?
C49 C53 1.582(19) . ?
C49 C55 1.432(17) . ?
C56 C57 1.522(5) . ?
C57 C58 1.520(7) . ?
C57 C59 1.496(7) . ?
C57 C60 1.504(7) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.533(5) . ?
C62 C63 1.562(7) . ?
C62 C65 1.511(7) . ?
C62 C67 1.493(7) . ?
C62 C64 1.514(14) . ?
C62 C66 1.600(14) . ?
C62 C68 1.540(15) . ?
C69 C70 1.526(4) . ?
C70 C71 1.499(7) . ?
C70 C73 1.555(6) . ?
C70 C75 1.520(7) . ?
C70 C72 1.537(14) . ?
C70 C74 1.488(14) . ?
C70 C76 1.579(13) . ?
C77 C78 1.519(5) . ?
C78 C79 1.531(6) . ?
C78 C80 1.532(6) . ?
C78 C81 1.522(6) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.533(5) . ?
C83 C84 1.500(6) . ?
C83 C85 1.529(6) . ?
C83 C86 1.512(7) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.533(5) . ?
C88 C89 1.516(6) . ?
C88 C90 1.525(6) . ?
C88 C91 1.500(6) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.523(5) . ?
C93 C94 1.521(6) . ?
C93 C95 1.530(6) . ?
C93 C96 1.526(6) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C98 1.522(5) . ?
C98 C99 1.519(6) . ?
C98 C100 1.498(6) . ?
C98 C101 1.521(6) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 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 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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 . ?
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 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 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 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 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 . ?
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 . ?
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 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 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 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 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 . ?
Br1 Br2 2.2373(18) . ?
Br1 Br7 1.853(12) . ?
Br1 Br8 1.273(13) . ?
Br2 Br7 1.131(12) . ?
Br2 Br8 1.894(12) . ?
Br3 Br4 2.255(2) . ?
Br3 Br5 1.754(11) . ?
Br3 Br6 1.375(11) . ?
Br4 Br5 1.063(14) . ?
Br4 Br6 2.000(10) . ?
Br5 Br6 2.185(10) . ?
Br7 Br8 2.208(12) . ?

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 89.16(8) . . ?
F1 Cr1 O1 91.96(9) . . ?
F1 Cr1 O3 91.11(9) . . ?
F1 Cr1 O30 177.93(9) . . ?
F1 Cr1 O32 90.12(9) . . ?
F8 Cr1 O1 178.22(9) . . ?
F8 Cr1 O3 88.96(9) . . ?
F8 Cr1 O30 92.19(9) . . ?
F8 Cr1 O32 91.02(9) . . ?
O1 Cr1 O3 92.39(10) . . ?
O30 Cr1 O1 86.72(10) . . ?
O30 Cr1 O3 87.35(10) . . ?
O32 Cr1 O1 87.60(10) . . ?
O32 Cr1 O3 178.77(10) . . ?
O32 Cr1 O30 91.42(10) . . ?
F1 Cr2 F2 89.25(7) . . ?
F1 Cr2 O2 93.84(9) . . ?
F1 Cr2 O4 90.48(9) . . ?
F1 Cr2 O5 177.97(10) . . ?
F1 Cr2 O7 85.05(8) . . ?
F2 Cr2 O2 176.12(9) . . ?
F2 Cr2 O4 90.15(9) . . ?
F2 Cr2 O5 90.53(9) . . ?
F2 Cr2 O7 90.35(8) . . ?
O2 Cr2 O4 92.17(11) . . ?
O2 Cr2 O7 87.58(10) . . ?
O4 Cr2 O7 175.49(10) . . ?
O5 Cr2 O2 86.47(10) . . ?
O5 Cr2 O4 87.51(10) . . ?
O5 Cr2 O7 96.97(10) . . ?
F2 Cr3 O6 90.43(8) . . ?
F2 Cr3 O8 89.75(8) . . ?
F2 Cr3 O9 175.75(9) . . ?
F2 Cr3 O11 90.09(9) . . ?
F3 Cr3 F2 90.25(8) . . ?
F3 Cr3 O6 177.33(9) . . ?
F3 Cr3 O8 84.98(8) . . ?
F3 Cr3 O9 93.00(9) . . ?
F3 Cr3 O11 90.35(8) . . ?
O6 Cr3 O8 97.61(10) . . ?
O6 Cr3 O11 87.07(9) . . ?
O8 Cr3 O11 175.32(10) . . ?
O9 Cr3 O6 86.45(9) . . ?
O9 Cr3 O8 87.80(10) . . ?
O9 Cr3 O11 92.63(10) . . ?
F3 Cr4 F4 88.71(8) . . ?
F3 Cr4 O10 92.22(9) . . ?
F3 Cr4 O12 90.72(9) . . ?
F3 Cr4 O13 178.59(10) . . ?
F3 Cr4 O15 90.68(10) . . ?
F4 Cr4 O10 178.59(11) . . ?
F4 Cr4 O12 89.14(9) . . ?
F4 Cr4 O13 92.27(9) . . ?
F4 Cr4 O15 91.79(9) . . ?
O10 Cr4 O12 91.91(12) . . ?
O10 Cr4 O13 86.83(11) . . ?
O10 Cr4 O15 87.14(12) . . ?
O12 Cr4 O15 178.34(11) . . ?
O13 Cr4 O12 88.28(11) . . ?
O13 Cr4 O15 90.30(12) . . ?
F4 Cr5 F5 90.18(8) . . ?
F4 Cr5 O14 91.22(10) . . ?
F4 Cr5 O16 91.94(9) . . ?
F4 Cr5 O17 176.55(10) . . ?
F4 Cr5 O19 89.93(10) . . ?
F5 Cr5 O14 178.29(10) . . ?
F5 Cr5 O16 90.54(10) . . ?
F5 Cr5 O17 93.15(10) . . ?
F5 Cr5 O19 90.89(9) . . ?
O16 Cr5 O14 90.39(12) . . ?
O16 Cr5 O19 177.65(12) . . ?
O17 Cr5 O14 85.46(11) . . ?
O17 Cr5 O16 87.16(12) . . ?
O17 Cr5 O19 90.89(13) . . ?
O19 Cr5 O14 88.14(12) . . ?
F5 Cr6 O18 92.36(10) . . ?
F5 Cr6 O20 90.48(9) . . ?
F5 Cr6 O21 176.51(10) . . ?
F5 Cr6 O23 87.41(9) . . ?
F6 Cr6 F5 92.31(8) . . ?
F6 Cr6 O18 175.17(10) . . ?
F6 Cr6 O20 90.49(10) . . ?
F6 Cr6 O21 90.24(10) . . ?
F6 Cr6 O23 90.38(9) . . ?
O18 Cr6 O20 90.71(12) . . ?
O21 Cr6 O18 85.15(11) . . ?
O21 Cr6 O20 87.11(11) . . ?
O21 Cr6 O23 94.96(11) . . ?
O23 Cr6 O18 88.59(11) . . ?
O23 Cr6 O20 177.75(11) . . ?
F6 Cr7 O22 92.05(9) . . ?
F6 Cr7 O24 90.25(9) . . ?
F6 Cr7 O25 177.99(10) . . ?
F6 Cr7 O27 90.41(9) . . ?
F7 Cr7 F6 89.75(8) . . ?
F7 Cr7 O22 177.52(9) . . ?
F7 Cr7 O24 87.49(9) . . ?
F7 Cr7 O25 91.93(9) . . ?
F7 Cr7 O27 91.42(9) . . ?
O22 Cr7 O24 94.19(10) . . ?
O22 Cr7 O25 86.30(10) . . ?
O22 Cr7 O27 86.87(10) . . ?
O24 Cr7 O25 88.72(10) . . ?
O24 Cr7 O27 178.72(10) . . ?
O25 Cr7 O27 90.65(10) . . ?
F7 Cr8 O26 93.33(9) . . ?
F7 Cr8 O28 91.68(9) . . ?
F7 Cr8 O29 179.45(10) . . ?
F7 Cr8 O31 88.83(9) . . ?
F8 Cr8 F7 89.27(8) . . ?
F8 Cr8 O26 177.40(9) . . ?
F8 Cr8 O28 90.55(9) . . ?
F8 Cr8 O29 90.24(9) . . ?
F8 Cr8 O31 92.49(8) . . ?
O26 Cr8 O31 87.50(10) . . ?
O28 Cr8 O26 89.45(10) . . ?
O28 Cr8 O31 176.92(10) . . ?
O29 Cr8 O26 87.16(10) . . ?
O29 Cr8 O28 88.08(10) . . ?
O29 Cr8 O31 91.44(10) . . ?
Cr1 F1 Cr2 123.28(9) . . ?
Cr3 F2 Cr2 124.97(9) . . ?
Cr4 F3 Cr3 124.74(9) . . ?
Cr5 F4 Cr4 124.47(9) . . ?
Cr5 F5 Cr6 124.12(9) . . ?
Cr6 F6 Cr7 124.65(9) . . ?
Cr7 F7 Cr8 124.09(9) . . ?
Cr8 F8 Cr1 123.49(9) . . ?
C1 O1 Cr1 130.6(2) . . ?
C1 O2 Cr2 133.7(2) . . ?
C9 O3 Cr1 134.4(2) . . ?
C9 O4 Cr2 129.4(2) . . ?
C17 O5 Cr2 133.3(2) . . ?
C17 O6 Cr3 133.9(2) . . ?
C22 O7 Cr2 130.4(2) . . ?
C22 O8 Cr3 131.1(2) . . ?
C27 O9 Cr3 134.4(2) . . ?
C27 O10 Cr4 134.3(2) . . ?
C35 O11 Cr3 133.1(2) . . ?
C35 O12 Cr4 134.6(2) . . ?
C40 O13 Cr4 134.2(2) . . ?
C40 O14 Cr5 135.1(2) . . ?
C48 O15 Cr4 133.9(2) . . ?
C48 O16 Cr5 135.3(2) . . ?
C56 O17 Cr5 133.0(3) . . ?
C56 O18 Cr6 136.5(2) . . ?
C61 O19 Cr5 135.1(2) . . ?
C61 O20 Cr6 133.0(2) . . ?
C69 O21 Cr6 133.9(2) . . ?
C69 O22 Cr7 133.0(2) . . ?
C77 O23 Cr6 134.0(2) . . ?
C77 O24 Cr7 132.1(2) . . ?
C82 O25 Cr7 130.6(2) . . ?
C82 O26 Cr8 134.7(2) . . ?
C87 O27 Cr7 136.1(2) . . ?
C87 O28 Cr8 129.7(2) . . ?
C92 O29 Cr8 129.0(2) . . ?
C92 O30 Cr1 133.8(2) . . ?
C97 O31 Cr8 135.0(2) . . ?
C97 O32 Cr1 128.8(2) . . ?
O1 C1 O2 126.0(3) . . ?
O1 C1 C2 116.8(3) . . ?
O2 C1 C2 117.2(3) . . ?
C1 C2 C3 104.7(4) . . ?
C1 C2 C6 101.2(8) . . ?
C5 C2 C1 111.3(4) . . ?
C5 C2 C3 108.3(6) . . ?
C7 C2 C1 110.7(4) . . ?
C7 C2 C3 109.8(6) . . ?
C7 C2 C5 111.7(6) . . ?
C4 C2 C1 111.9(8) . . ?
C4 C2 C6 110.2(11) . . ?
C4 C2 C8 116.5(11) . . ?
C8 C2 C1 112.1(7) . . ?
C8 C2 C6 103.4(10) . . ?
O3 C9 C10 116.9(3) . . ?
O4 C9 O3 126.4(3) . . ?
O4 C9 C10 116.7(3) . . ?
C9 C10 C11 105.3(5) . . ?
C9 C10 C13 107.9(6) . . ?
C9 C10 C14 105.0(6) . . ?
C13 C10 C11 103.8(6) . . ?
C15 C10 C9 114.8(5) . . ?
C15 C10 C11 107.1(7) . . ?
C15 C10 C13 116.7(7) . . ?
C12 C10 C9 115.1(8) . . ?
C12 C10 C14 107.9(10) . . ?
C16 C10 C9 106.9(8) . . ?
C16 C10 C12 114.0(10) . . ?
C16 C10 C14 107.3(9) . . ?
O5 C17 C18 116.8(3) . . ?
O6 C17 O5 125.5(3) . . ?
O6 C17 C18 117.7(3) . . ?
C17 C18 C21 104.6(3) . . ?
C19 C18 C17 111.2(3) . . ?
C19 C18 C20 110.6(3) . . ?
C19 C18 C21 109.2(3) . . ?
C20 C18 C17 110.8(3) . . ?
C20 C18 C21 110.3(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 117.6(3) . . ?
O8 C22 O7 124.4(3) . . ?
O8 C22 C23 117.8(3) . . ?
C22 C23 C24 111.7(3) . . ?
C22 C23 C25 104.1(3) . . ?
C22 C23 C26 111.0(3) . . ?
C24 C23 C25 109.1(3) . . ?
C26 C23 C24 110.6(4) . . ?
C26 C23 C25 110.2(3) . . ?
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 116.7(3) . . ?
O10 C27 O9 125.6(3) . . ?
O10 C27 C28 117.6(3) . . ?
C27 C28 C30 100.9(5) . . ?
C27 C28 C34 111.3(4) . . ?
C27 C28 C31 104.0(7) . . ?
C27 C28 C33 105.5(7) . . ?
C32 C28 C27 115.1(6) . . ?
C32 C28 C30 110.4(7) . . ?
C32 C28 C34 113.1(5) . . ?
C34 C28 C30 104.8(5) . . ?
C29 C28 C27 114.8(8) . . ?
C29 C28 C31 110.5(10) . . ?
C29 C28 C33 114.7(8) . . ?
C33 C28 C31 106.4(8) . . ?
O11 C35 O12 125.9(3) . . ?
O11 C35 C36 116.3(3) . . ?
O12 C35 C36 117.8(3) . . ?
C37 C36 C35 107.4(3) . . ?
C37 C36 C39 108.0(5) . . ?
C38 C36 C35 111.6(4) . . ?
C38 C36 C37 111.9(5) . . ?
C38 C36 C39 109.6(4) . . ?
C39 C36 C35 108.3(3) . . ?
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 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 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 . . ?
O13 C40 C41 117.0(3) . . ?
O14 C40 O13 125.6(3) . . ?
O14 C40 C41 117.4(3) . . ?
C40 C41 C45 104.2(4) . . ?
C40 C41 C42 101.3(10) . . ?
C40 C41 C44 110.1(10) . . ?
C43 C41 C40 112.3(4) . . ?
C43 C41 C45 110.4(6) . . ?
C43 C41 C47 112.0(5) . . ?
C47 C41 C40 111.1(4) . . ?
C47 C41 C45 106.5(6) . . ?
C44 C41 C42 101.9(18) . . ?
C46 C41 C40 112.7(10) . . ?
C46 C41 C42 112.4(19) . . ?
C46 C41 C44 116.8(17) . . ?
O15 C48 C49 117.2(3) . . ?
O16 C48 O15 125.0(3) . . ?
O16 C48 C49 117.8(3) . . ?
C48 C49 C51 106.2(7) . . ?
C48 C49 C53 108.4(7) . . ?
C50 C49 C48 110.6(4) . . ?
C52 C49 C48 107.6(5) . . ?
C52 C49 C50 110.7(7) . . ?
C52 C49 C54 110.1(8) . . ?
C54 C49 C48 108.9(4) . . ?
C54 C49 C50 109.0(7) . . ?
C51 C49 C53 104.1(12) . . ?
C55 C49 C48 109.4(7) . . ?
C55 C49 C51 117.3(14) . . ?
C55 C49 C53 110.9(13) . . ?
O17 C56 O18 125.4(3) . . ?
O17 C56 C57 117.2(4) . . ?
O18 C56 C57 117.4(3) . . ?
C58 C57 C56 104.4(4) . . ?
C59 C57 C56 110.0(4) . . ?
C59 C57 C58 110.1(5) . . ?
C59 C57 C60 110.7(5) . . ?
C60 C57 C56 110.6(4) . . ?
C60 C57 C58 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 . . ?
O19 C61 C62 115.8(4) . . ?
O20 C61 O19 126.1(3) . . ?
O20 C61 C62 118.1(4) . . ?
C61 C62 C63 107.7(4) . . ?
C61 C62 C66 97.0(8) . . ?
C61 C62 C68 108.9(17) . . ?
C65 C62 C61 107.9(4) . . ?
C65 C62 C63 105.9(5) . . ?
C67 C62 C61 112.1(5) . . ?
C67 C62 C63 108.2(5) . . ?
C67 C62 C65 114.7(5) . . ?
C64 C62 C61 115.5(13) . . ?
C64 C62 C66 104.1(14) . . ?
C64 C62 C68 125(2) . . ?
C68 C62 C66 100.6(18) . . ?
O21 C69 O22 125.6(3) . . ?
O21 C69 C70 116.8(3) . . ?
O22 C69 C70 117.5(3) . . ?
C69 C70 C73 110.3(3) . . ?
C69 C70 C72 109.3(14) . . ?
C69 C70 C76 101.5(7) . . ?
C71 C70 C69 111.8(5) . . ?
C71 C70 C73 109.6(5) . . ?
C71 C70 C75 113.5(5) . . ?
C75 C70 C69 105.0(3) . . ?
C75 C70 C73 106.4(5) . . ?
C72 C70 C76 99.9(13) . . ?
C74 C70 C69 115.8(12) . . ?
C74 C70 C72 116.3(19) . . ?
C74 C70 C76 111.8(16) . . ?
O23 C77 C78 117.1(3) . . ?
O24 C77 O23 125.0(3) . . ?
O24 C77 C78 117.8(3) . . ?
C77 C78 C79 110.8(3) . . ?
C77 C78 C80 103.8(3) . . ?
C77 C78 C81 110.5(3) . . ?
C79 C78 C80 110.4(4) . . ?
C81 C78 C79 110.5(4) . . ?
C81 C78 C80 110.7(4) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O25 C82 O26 125.9(3) . . ?
O25 C82 C83 118.1(3) . . ?
O26 C82 C83 116.0(3) . . ?
C84 C83 C82 111.3(4) . . ?
C84 C83 C85 110.4(4) . . ?
C84 C83 C86 112.8(5) . . ?
C85 C83 C82 107.2(3) . . ?
C86 C83 C82 107.6(3) . . ?
C86 C83 C85 107.3(4) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O27 C87 O28 126.0(3) . . ?
O27 C87 C88 116.8(3) . . ?
O28 C87 C88 117.1(3) . . ?
C89 C88 C87 109.2(3) . . ?
C89 C88 C90 108.6(4) . . ?
C90 C88 C87 106.0(3) . . ?
C91 C88 C87 111.2(3) . . ?
C91 C88 C89 110.3(4) . . ?
C91 C88 C90 111.5(4) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O29 C92 C93 115.6(3) . . ?
O30 C92 O29 126.0(3) . . ?
O30 C92 C93 118.5(3) . . ?
C92 C93 C95 107.3(4) . . ?
C92 C93 C96 110.6(3) . . ?
C94 C93 C92 107.5(3) . . ?
C94 C93 C95 110.2(4) . . ?
C94 C93 C96 110.7(4) . . ?
C96 C93 C95 110.3(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 . . ?
O31 C97 O32 125.1(3) . . ?
O31 C97 C98 118.4(3) . . ?
O32 C97 C98 116.5(3) . . ?
C99 C98 C97 110.7(3) . . ?
C99 C98 C101 109.2(4) . . ?
C100 C98 C97 109.8(3) . . ?
C100 C98 C99 110.6(4) . . ?
C100 C98 C101 110.8(5) . . ?
C101 C98 C97 105.7(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 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C98 C101 H10D 109.5 . . ?
C98 C101 H10E 109.5 . . ?
C98 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 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 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 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 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
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 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 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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 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 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 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C76 H76A 109.5 . . ?
C70 C76 H76B 109.5 . . ?
C70 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Br7 Br1 Br2 30.3(4) . . ?
Br8 Br1 Br2 57.7(5) . . ?
Br8 Br1 Br7 87.9(6) . . ?
Br7 Br2 Br1 55.7(6) . . ?
Br7 Br2 Br8 90.2(7) . . ?
Br8 Br2 Br1 34.6(4) . . ?
Br5 Br3 Br4 27.3(4) . . ?
Br6 Br3 Br4 61.3(5) . . ?
Br6 Br3 Br5 87.7(6) . . ?
Br5 Br4 Br3 49.1(5) . . ?
Br5 Br4 Br6 85.2(6) . . ?
Br6 Br4 Br3 37.1(3) . . ?
Br3 Br5 Br6 39.0(4) . . ?
Br4 Br5 Br3 103.6(6) . . ?
Br4 Br5 Br6 65.8(5) . . ?
Br3 Br6 Br4 81.6(4) . . ?
Br3 Br6 Br5 53.3(5) . . ?
Br4 Br6 Br5 29.0(4) . . ?
Br1 Br7 Br8 35.2(4) . . ?
Br2 Br7 Br1 94.0(6) . . ?
Br2 Br7 Br8 59.0(6) . . ?
Br1 Br8 Br2 87.6(5) . . ?
Br1 Br8 Br7 57.0(5) . . ?
Br2 Br8 Br7 30.8(4) . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder oil'
_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 1.790
_oxdiff_exptl_absorpt_empirical_full_min 0.526
####################################################################### 
# 
# 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_vt_4_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859939'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_vt_4_200_00         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        176 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
# end Validation Reply Form
_audit_creation_date             2018-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.26(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.52 O32'
_chemical_formula_weight         2252.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144I
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'
I I -0.4742 1.8119 '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                   34.6995(9)
_cell_length_b                   16.5534(3)
_cell_length_c                   44.5351(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.281(3)
_cell_angle_gamma                90
_cell_volume                     23836.4(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19380
_cell_measurement_temperature    198.94(10)
_cell_measurement_theta_max      26.9640
_cell_measurement_theta_min      1.8940
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57875
_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    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9375
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0367
_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       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            74695
_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         26.732
_diffrn_reflns_theta_min         1.857
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      198.94(10)
_diffrn_detector                 'CCD plate'
_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  33.00   1.00    6.00    --   19.40  43.00  30.00  103
  2  ω    -34.00 106.00   1.00    6.00    --   19.40  29.00  90.00  140
  3  ω    -46.00 -21.00   1.00    6.00    --   19.40  60.00 -60.00   25
  4  ω      9.00 109.00   1.00    6.00    --   19.40  14.00 -30.00  100
;
_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      0.0093527000
_diffrn_orient_matrix_UB_12      0.0324890000
_diffrn_orient_matrix_UB_13      0.0105206000
_diffrn_orient_matrix_UB_21      -0.0054112000
_diffrn_orient_matrix_UB_22      -0.0183745000
_diffrn_orient_matrix_UB_23      0.0123183000
_diffrn_orient_matrix_UB_31      0.0190902000
_diffrn_orient_matrix_UB_32      -0.0210229000
_diffrn_orient_matrix_UB_33      0.0054691000
_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                18834
_reflns_number_total             25199
_reflns_odcompleteness_completeness 89.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.72
_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         1.506
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         25199
_refine_ls_number_restraints     1618
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.066
_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)+(0.0768P)²+79.7491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C104-C97 = C102-C97 = C103-C97
 1.54 with sigma of 0.02
 I2-I1 \\sim I4-I3 \\sim I6-I5
 with sigma of 0.002
 C11-C13 \\sim C11-C15 \\sim C13-C15 \\sim C16-C12 \\sim C16-C14 \\sim C12-C14
 with sigma of 0.004
 C10-C9 \\sim C10-C11 \\sim C10-C13 \\sim C10-C15 \\sim C10-C16 \\sim C10-C12
\\sim C10-C14
 with sigma of 0.002
 C44-C46 \\sim C44-C48 \\sim C46-C48 \\sim C43-C45 \\sim C43-C47 \\sim C45-C47
 with sigma of 0.004
 C42-C41 \\sim C42-C44 \\sim C42-C46 \\sim C42-C48 \\sim C42-C43 \\sim C42-C45
\\sim C42-C47
 with sigma of 0.002
 C74-C76 \\sim C74-C72 \\sim C76-C72 \\sim C73-C75 \\sim C73-C77 \\sim C75-C77
 with sigma of 0.004
 C71-C70 \\sim C71-C74 \\sim C71-C76 \\sim C71-C72 \\sim C71-C73 \\sim C71-C75
\\sim C71-C77
 with sigma of 0.002
 C37-C39 \\sim C37-C35 \\sim C39-C35 \\sim C40-C36 \\sim C40-C38 \\sim C36-C38
 with sigma of 0.004
 C34-C33 \\sim C34-C37 \\sim C34-C39 \\sim C34-C35 \\sim C34-C40 \\sim C34-C36
\\sim C34-C38
 with sigma of 0.002
 C52-C54 \\sim C52-C56 \\sim C54-C56 \\sim C55-C51 \\sim C55-C53 \\sim C51-C53
 with sigma of 0.004
 C50-C49 \\sim C50-C52 \\sim C50-C54 \\sim C50-C56 \\sim C50-C55 \\sim C50-C51
\\sim C50-C53
 with sigma of 0.002
 C68-C66 \\sim C68-C64 \\sim C66-C64 \\sim C65-C67 \\sim C65-C69 \\sim C67-C69
 with sigma of 0.004
 C63-C62 \\sim C63-C68 \\sim C63-C66 \\sim C63-C64 \\sim C63-C65 \\sim C63-C67
\\sim C63-C69
 with sigma of 0.002
 C94-C92 \\sim C94-C90 \\sim C92-C90 \\sim C93-C95 \\sim C93-C91 \\sim C95-C91
 with sigma of 0.004
 C89-C88 \\sim C89-C94 \\sim C89-C92 \\sim C89-C90 \\sim C89-C93 \\sim C89-C95
\\sim C89-C91
 with sigma of 0.002
 C3-C5 \\sim C3-C7 \\sim C5-C7 \\sim C6-C4 \\sim C6-C8 \\sim C4-C8
 with sigma of 0.004
 C2-C1 \\sim C2-C3 \\sim C2-C5 \\sim C2-C7 \\sim C2-C6 \\sim C2-C4 \\sim C2-C8
 with sigma of 0.002
 C29-C31 \\sim C29-C27 \\sim C31-C27 \\sim C30-C32 \\sim C30-C28 \\sim C32-C28
 with sigma of 0.004
 C26-C25 \\sim C26-C29 \\sim C26-C31 \\sim C26-C27 \\sim C26-C30 \\sim C26-C32
\\sim C26-C28
 with sigma of 0.002
 C96-C103 \\sim C96-C104 \\sim C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.04
 C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.004
 C97-C96 \\sim C97-C103 \\sim C97-C104 \\sim C97-C102
 with sigma of 0.002
 C100-C101 \\sim C100-C99 \\sim C101-C99
 with sigma of 0.004
 C98-C96 \\sim C98-C100 \\sim C98-C101 \\sim C98-C99
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
I1 \\sim I2 \\sim I3 \\sim I4 \\sim I5 \\sim I6: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004
C2 \\sim C3 \\sim C5 \\sim C7 \\sim C4 \\sim C6 \\sim C8: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C96 \\sim C97 \\sim C102 \\sim C103 \\sim C104 \\sim C98 \\sim C99 \\sim C100
\\sim C101: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C43 \\sim C44 \\sim C42: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C16 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C10: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C97 \\sim C98 \\sim C104 \\sim C101 \\sim C102 \\sim C99 \\sim C103 \\sim C100:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C73 \\sim C72 \\sim C77 \\sim C76 \\sim C71 \\sim C74 \\sim C75: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C53 \\sim C54 \\sim C56 \\sim C55 \\sim C51 \\sim C52 \\sim C50: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C35 \\sim C36 \\sim C34: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C20 \\sim C19 \\sim C24 \\sim C23 \\sim C22 \\sim C21 \\sim C18: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C5 \\sim C6 \\sim C2 \\sim C7 \\sim C8 \\sim C3 \\sim C4: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C89: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C27 \\sim C32 \\sim C31 \\sim C30 \\sim C29 \\sim C28 \\sim C26: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C61 \\sim C58 \\sim C59 \\sim C60: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C86 \\sim C84 \\sim C87 \\sim C85: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C68 \\sim C69 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C63: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 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
 C42, C44, C46, C48, C43, C45, C47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C71, C72, C74, C76, C73, C75, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, C19, C21, C23, C20, C22, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C34, C35, C37, C39, C36, C38, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C50, C52, C54, C56, C51, C53, C55
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C64, C66, C68, C65, C67, C69
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C89, C90, C92, C94, C91, C93, C95
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C26, C27, C29, C31, C28, C30, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C97, C102, C103, C104, C98, C99, C100, C101
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=FVAR(3)
 Sof(C98)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C100)=Sof(H10S)=Sof(H10T)=
 Sof(H10U)=Sof(C101)=Sof(H10V)=Sof(H10W)=Sof(H10X)=1-FVAR(4)
 Sof(C97)=Sof(C102)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C103)=Sof(H10M)=
 Sof(H10N)=Sof(H10O)=Sof(C104)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=FVAR(4)
 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(5)
 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(5)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(6)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(6)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(7)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(7)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(8)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(8)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(9)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(9)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(10)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(10)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=1-FVAR(11)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(11)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(12)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(12)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(13)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(13)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(14)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(14)
6.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), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C11(H11J,H11K,H11L), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), 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), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C102(H10J,H10K,H10L), C103(H10M,H10N,H10O), C104(H10P,H10Q,H10R), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), 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), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C99(H99A,H99B,H99C),
 C100(H10S,H10T,H10U), C101(H10V,H10W,H10X)
6.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C53(H53A,H53B,H53C)
;
_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 0.42512(2) 0.51879(3) 0.33642(2) 0.02795(12) Uani 1 1 d . . . . .
Cr2 Cr 0.50177(2) 0.38752(3) 0.34102(2) 0.03531(14) Uani 1 1 d . . . . .
Cr3 Cr 0.51861(2) 0.19127(3) 0.36204(2) 0.03600(14) Uani 1 1 d . . . . .
Cr4 Cr 0.46980(2) 0.05230(3) 0.39106(2) 0.03487(14) Uani 1 1 d . . . . .
Cr5 Cr 0.38734(2) 0.04892(3) 0.41483(2) 0.03102(13) Uani 1 1 d . . . . .
Cr6 Cr 0.31160(2) 0.18179(3) 0.40953(2) 0.03218(13) Uani 1 1 d . . . . .
Cr7 Cr 0.30236(2) 0.38214(3) 0.39683(2) 0.03003(13) Uani 1 1 d . . . . .
Cr8 Cr 0.34066(2) 0.51505(3) 0.35793(2) 0.02882(12) Uani 1 1 d . . . . .
F1 F 0.45989(6) 0.42826(11) 0.35494(5) 0.0323(4) Uani 1 1 d . . . . .
F2 F 0.48314(6) 0.28072(11) 0.34416(5) 0.0327(4) Uani 1 1 d . . . . .
F3 F 0.48536(6) 0.16116(11) 0.38618(4) 0.0318(4) Uani 1 1 d . . . . .
F4 F 0.41520(6) 0.08496(11) 0.38714(4) 0.0322(4) Uani 1 1 d . . . . .
F5 F 0.36753(6) 0.15602(11) 0.41591(4) 0.0314(4) Uani 1 1 d . . . . .
F6 F 0.31528(6) 0.27631(11) 0.38630(4) 0.0328(4) Uani 1 1 d . . . . .
F7 F 0.34608(5) 0.42381(11) 0.38536(4) 0.0302(4) Uani 1 1 d . . . . .
F8 F 0.37875(6) 0.46551(11) 0.34128(4) 0.0309(4) Uani 1 1 d . . . . .
O1 O 0.47037(8) 0.58056(15) 0.33210(7) 0.0420(6) Uani 1 1 d . . . . .
O2 O 0.52250(9) 0.49593(17) 0.33846(9) 0.0592(9) Uani 1 1 d . . . . .
O3 O 0.41084(8) 0.47162(16) 0.29335(6) 0.0401(6) Uani 1 1 d . . . . .
O4 O 0.46384(9) 0.39169(17) 0.29607(6) 0.0451(6) Uani 1 1 d . . . . .
O5 O 0.54442(9) 0.34809(17) 0.32579(8) 0.0557(8) Uani 1 1 d . . . . .
O6 O 0.55287(10) 0.21883(18) 0.33704(9) 0.0627(9) Uani 1 1 d . . . . .
O7 O 0.54107(9) 0.38451(16) 0.38560(8) 0.0554(8) Uani 1 1 d . . . . .
O8 O 0.55425(9) 0.25579(17) 0.39812(7) 0.0531(8) Uani 1 1 d . . . . .
O9 O 0.55710(10) 0.10239(18) 0.37917(10) 0.0677(10) Uani 1 1 d . . . . .
O10 O 0.52451(10) 0.01132(17) 0.39645(8) 0.0579(8) Uani 1 1 d . . . . .
O11 O 0.48507(11) 0.12409(17) 0.32601(7) 0.0543(8) Uani 1 1 d . . . . .
O12 O 0.45085(10) 0.03637(18) 0.34440(7) 0.0527(7) Uani 1 1 d . . . . .
O13 O 0.45564(10) -0.06004(15) 0.39435(8) 0.0583(8) Uani 1 1 d . . . . .
O14 O 0.40496(9) -0.06207(15) 0.41340(7) 0.0457(6) Uani 1 1 d . . . . .
O15 O 0.48962(8) 0.07209(18) 0.43723(6) 0.0458(6) Uani 1 1 d . . . . .
O16 O 0.43544(8) 0.07753(16) 0.45251(6) 0.0399(6) Uani 1 1 d . . . . .
O17 O 0.36058(9) 0.00921(16) 0.44374(7) 0.0460(6) Uani 1 1 d . . . . .
O18 O 0.30467(9) 0.08632(16) 0.43290(7) 0.0471(7) Uani 1 1 d . . . . .
O19 O 0.33807(8) 0.02232(15) 0.37721(6) 0.0419(6) Uani 1 1 d . . . . .
O20 O 0.29146(8) 0.12021(16) 0.36944(6) 0.0437(6) Uani 1 1 d . . . . .
O21 O 0.25428(8) 0.20804(16) 0.40276(7) 0.0466(7) Uani 1 1 d . . . . .
O22 O 0.25594(8) 0.34220(15) 0.40761(7) 0.0421(6) Uani 1 1 d . . . . .
O23 O 0.33099(8) 0.23932(15) 0.45098(6) 0.0389(6) Uani 1 1 d . . . . .
O24 O 0.33989(8) 0.36897(15) 0.44136(6) 0.0405(6) Uani 1 1 d . . . . .
O25 O 0.28932(9) 0.48952(15) 0.40885(7) 0.0452(6) Uani 1 1 d . . . . .
O26 O 0.30355(8) 0.57212(15) 0.37470(7) 0.0443(6) Uani 1 1 d . . . . .
O27 O 0.26348(7) 0.39494(16) 0.35266(6) 0.0416(6) Uani 1 1 d . . . . .
O28 O 0.29382(8) 0.46391(18) 0.32436(6) 0.0463(7) Uani 1 1 d . . . . .
O29 O 0.33365(8) 0.60614(15) 0.32863(6) 0.0399(6) Uani 1 1 d . . . . .
O30 O 0.38969(7) 0.60983(14) 0.31562(6) 0.0367(6) Uani 1 1 d . . . . .
O31 O 0.38658(7) 0.56034(14) 0.39406(6) 0.0340(5) Uani 1 1 d . . . . .
O32 O 0.44237(7) 0.55853(14) 0.38077(6) 0.0344(5) Uani 1 1 d . . . . .
C1 C 0.50665(11) 0.5645(2) 0.33495(9) 0.0391(8) Uani 1 1 d D . . . .
C2 C 0.53458(10) 0.6369(2) 0.33595(10) 0.0687(11) Uani 1 1 d D U . . .
C9 C 0.42922(11) 0.4234(2) 0.28151(8) 0.0378(8) Uani 1 1 d D . . . .
C10 C 0.40707(14) 0.4023(3) 0.24612(9) 0.0837(13) Uani 1 1 d D U . . .
C17 C 0.55997(12) 0.2813(2) 0.32503(9) 0.0416(9) Uani 1 1 d . . . . .
C18 C 0.58994(19) 0.2751(4) 0.30712(16) 0.0842(13) Uani 1 1 d . U . . .
C25 C 0.56067(11) 0.3295(3) 0.40378(9) 0.0418(9) Uani 1 1 d D . . . .
C26 C 0.59550(12) 0.3525(3) 0.43458(10) 0.0835(13) Uani 1 1 d D U . . .
C33 C 0.55442(12) 0.0360(2) 0.39086(9) 0.0422(9) Uani 1 1 d D . . . .
C34 C 0.59101(12) -0.0215(2) 0.39732(11) 0.0819(13) Uani 1 1 d D U . . .
C41 C 0.46030(12) 0.0675(2) 0.32268(8) 0.0425(9) Uani 1 1 d D . . . .
C42 C 0.44078(15) 0.0337(3) 0.28896(10) 0.0965(15) Uani 1 1 d D U . . .
C49 C 0.42814(13) -0.09506(19) 0.40130(9) 0.0409(9) Uani 1 1 d D . . . .
C50 C 0.42226(12) -0.18535(18) 0.39387(9) 0.0637(10) Uani 1 1 d D U . . .
C57 C 0.47227(12) 0.0912(2) 0.45632(8) 0.0366(8) Uani 1 1 d . . . . .
C58 C 0.49771(18) 0.1396(3) 0.48602(12) 0.0716(12) Uani 1 1 d . U . . .
C59 C 0.48399(19) 0.1224(4) 0.51393(12) 0.0820(15) Uani 1 1 d . U . . .
H59A H 0.454338 0.133549 0.507452 0.123 Uiso 1 1 calc GR . . . .
H59B H 0.499410 0.157063 0.532200 0.123 Uiso 1 1 calc GR . . . .
H59C H 0.489332 0.065629 0.520255 0.123 Uiso 1 1 calc GR . . . .
C60 C 0.4894(2) 0.2274(3) 0.47512(14) 0.0900(16) Uani 1 1 d . U . . .
H60A H 0.498540 0.236917 0.457031 0.135 Uiso 1 1 calc R . . . .
H60B H 0.459684 0.238515 0.468293 0.135 Uiso 1 1 calc R . . . .
H60C H 0.504562 0.263242 0.493032 0.135 Uiso 1 1 calc R . . . .
C61 C 0.54374(18) 0.1203(4) 0.49605(14) 0.0912(17) Uani 1 1 d . U . . .
H61A H 0.552788 0.131334 0.478006 0.137 Uiso 1 1 calc R . . . .
H61B H 0.559538 0.154045 0.514498 0.137 Uiso 1 1 calc R . . . .
H61C H 0.548432 0.063205 0.502073 0.137 Uiso 1 1 calc R . . . .
C62 C 0.32682(12) 0.0274(2) 0.44610(9) 0.0407(9) Uani 1 1 d D . . . .
C63 C 0.31042(12) -0.0264(2) 0.46652(9) 0.0728(11) Uani 1 1 d D U . . .
C70 C 0.30443(12) 0.0557(2) 0.36172(8) 0.0390(8) Uani 1 1 d D . . . .
C71 C 0.27656(11) 0.0110(2) 0.33195(8) 0.0726(11) Uani 1 1 d D U . . .
C78 C 0.23860(11) 0.2750(2) 0.40496(9) 0.0393(8) Uani 1 1 d . . . . .
C79 C 0.19469(13) 0.2722(3) 0.40498(14) 0.0605(13) Uani 1 1 d . . . . .
C80 C 0.17952(17) 0.3568(4) 0.40826(19) 0.090(2) Uani 1 1 d . . . . .
H80A H 0.197312 0.380341 0.428804 0.135 Uiso 1 1 calc R . . . .
H80B H 0.180462 0.390546 0.390465 0.135 Uiso 1 1 calc R . . . .
H80C H 0.151026 0.353919 0.407620 0.135 Uiso 1 1 calc R . . . .
C81 C 0.1955(2) 0.2189(4) 0.43313(19) 0.107(2) Uani 1 1 d . . . . .
H81A H 0.213012 0.244056 0.453430 0.161 Uiso 1 1 calc R . . . .
H81B H 0.167379 0.212622 0.432966 0.161 Uiso 1 1 calc R . . . .
H81C H 0.206777 0.165715 0.431103 0.161 Uiso 1 1 calc R . . . .
C82 C 0.16765(15) 0.2338(4) 0.37325(17) 0.090(2) Uani 1 1 d . . . . .
H82A H 0.177918 0.179490 0.371620 0.135 Uiso 1 1 calc R . . . .
H82B H 0.139090 0.230355 0.372437 0.135 Uiso 1 1 calc R . . . .
H82C H 0.168527 0.266982 0.355282 0.135 Uiso 1 1 calc R . . . .
C83 C 0.34369(11) 0.3093(2) 0.45985(8) 0.0361(8) Uani 1 1 d . . . . .
C84 C 0.36309(17) 0.3259(3) 0.49581(10) 0.0656(10) Uani 1 1 d . U . . .
C85 C 0.4010(2) 0.3764(4) 0.50285(13) 0.0936(16) Uani 1 1 d . U . . .
H85A H 0.393987 0.426163 0.490062 0.140 Uiso 1 1 calc R . . . .
H85B H 0.412226 0.390122 0.525822 0.140 Uiso 1 1 calc R . . . .
H85C H 0.421798 0.346210 0.497279 0.140 Uiso 1 1 calc R . . . .
C86 C 0.3725(2) 0.2486(4) 0.51500(12) 0.0801(14) Uani 1 1 d . U . . .
H86A H 0.347149 0.216779 0.509904 0.120 Uiso 1 1 calc R . . . .
H86B H 0.393083 0.217488 0.509512 0.120 Uiso 1 1 calc R . . . .
H86C H 0.383511 0.261401 0.538055 0.120 Uiso 1 1 calc R . . . .
C87 C 0.3305(2) 0.3736(4) 0.50420(13) 0.0876(15) Uani 1 1 d . U . . .
H87A H 0.305567 0.340521 0.499589 0.131 Uiso 1 1 calc R . . . .
H87B H 0.341502 0.387803 0.527122 0.131 Uiso 1 1 calc R . . . .
H87C H 0.323496 0.423074 0.491232 0.131 Uiso 1 1 calc R . . . .
C88 C 0.28980(11) 0.5574(2) 0.39650(10) 0.0411(9) Uani 1 1 d D . . . .
C89 C 0.27282(15) 0.6283(2) 0.40971(13) 0.0878(14) Uani 1 1 d D U . . .
C96 C 0.26576(16) 0.4210(4) 0.32723(12) 0.0908(15) Uani 1 1 d D U . . .
C105 C 0.35355(10) 0.6298(2) 0.31180(8) 0.0309(7) Uani 1 1 d . . . . .
C106 C 0.33079(12) 0.6850(2) 0.28355(9) 0.0395(8) Uani 1 1 d . . . . .
C107 C 0.30736(19) 0.6279(3) 0.25586(11) 0.0799(18) Uani 1 1 d . . . . .
H10A H 0.288247 0.594486 0.262204 0.120 Uiso 1 1 calc R . . . .
H10B H 0.291719 0.659555 0.236729 0.120 Uiso 1 1 calc R . . . .
H10C H 0.327121 0.592954 0.250962 0.120 Uiso 1 1 calc R . . . .
C108 C 0.36060(17) 0.7374(3) 0.27432(13) 0.0725(15) Uani 1 1 d . . . . .
H10D H 0.380504 0.702926 0.269393 0.109 Uiso 1 1 calc R . . . .
H10E H 0.345166 0.769718 0.255313 0.109 Uiso 1 1 calc R . . . .
H10F H 0.375411 0.773384 0.292278 0.109 Uiso 1 1 calc R . . . .
C109 C 0.29990(15) 0.7383(3) 0.29120(11) 0.0586(12) Uani 1 1 d . . . . .
H10G H 0.280666 0.704336 0.297154 0.088 Uiso 1 1 calc R . . . .
H10H H 0.314674 0.774281 0.309166 0.088 Uiso 1 1 calc R . . . .
H10I H 0.284429 0.770615 0.272201 0.088 Uiso 1 1 calc R . . . .
C110 C 0.42479(11) 0.55498(18) 0.40092(8) 0.0319(7) Uani 1 1 d . . . . .
C111 C 0.45153(13) 0.5379(2) 0.43600(9) 0.0470(10) Uani 1 1 d . . . . .
C112 C 0.49421(16) 0.5750(4) 0.44484(13) 0.0837(19) Uani 1 1 d . . . . .
H11A H 0.510617 0.563028 0.467443 0.126 Uiso 1 1 calc R . . . .
H11B H 0.507959 0.552307 0.431031 0.126 Uiso 1 1 calc R . . . .
H11C H 0.491605 0.633647 0.441775 0.126 Uiso 1 1 calc R . . . .
C113 C 0.45465(16) 0.4453(3) 0.43767(12) 0.0647(14) Uani 1 1 d . . . . .
H11D H 0.426915 0.422098 0.431906 0.097 Uiso 1 1 calc R . . . .
H11E H 0.467268 0.426006 0.422560 0.097 Uiso 1 1 calc R . . . .
H11F H 0.471752 0.428790 0.459599 0.097 Uiso 1 1 calc R . . . .
C114 C 0.4306(2) 0.5670(4) 0.45890(11) 0.0842(19) Uani 1 1 d . . . . .
H11G H 0.403153 0.542397 0.452807 0.126 Uiso 1 1 calc R . . . .
H11H H 0.447448 0.551349 0.481017 0.126 Uiso 1 1 calc R . . . .
H11I H 0.427872 0.625941 0.457577 0.126 Uiso 1 1 calc R . . . .
C3 C 0.56936(19) 0.6148(5) 0.32393(19) 0.0700(15) Uani 0.686(10) 1 d D U P A 1
H3A H 0.586493 0.662557 0.324930 0.105 Uiso 0.686(10) 1 calc R . P A 1
H3B H 0.586467 0.572052 0.337555 0.105 Uiso 0.686(10) 1 calc R . P A 1
H3C H 0.557383 0.595719 0.301618 0.105 Uiso 0.686(10) 1 calc R . P A 1
C5 C 0.5526(2) 0.6577(5) 0.37202(13) 0.0717(16) Uani 0.686(10) 1 d D U P A 1
H5A H 0.530042 0.671740 0.379415 0.108 Uiso 0.686(10) 1 calc R . P A 1
H5B H 0.567663 0.610949 0.384167 0.108 Uiso 0.686(10) 1 calc R . P A 1
H5C H 0.571488 0.703692 0.375489 0.108 Uiso 0.686(10) 1 calc R . P A 1
C7 C 0.5098(2) 0.7093(4) 0.3171(2) 0.0807(16) Uani 0.686(10) 1 d D U P A 1
H7A H 0.487741 0.722625 0.325080 0.121 Uiso 0.686(10) 1 calc R . P A 1
H7B H 0.528259 0.755904 0.320019 0.121 Uiso 0.686(10) 1 calc R . P A 1
H7C H 0.497690 0.695613 0.294155 0.121 Uiso 0.686(10) 1 calc R . P A 1
C11 C 0.4327(2) 0.3481(4) 0.23307(16) 0.0872(16) Uani 0.769(6) 1 d D U P B 1
H11J H 0.439824 0.298337 0.245838 0.131 Uiso 0.769(6) 1 calc R . P B 1
H11K H 0.416728 0.334630 0.210530 0.131 Uiso 0.769(6) 1 calc R . P B 1
H11L H 0.458124 0.376279 0.234416 0.131 Uiso 0.769(6) 1 calc R . P B 1
C13 C 0.3961(2) 0.4795(4) 0.22622(16) 0.0927(16) Uani 0.769(6) 1 d D U P B 1
H13A H 0.379569 0.514600 0.234574 0.139 Uiso 0.769(6) 1 calc R . P B 1
H13B H 0.421538 0.507603 0.227571 0.139 Uiso 0.769(6) 1 calc R . P B 1
H13C H 0.380142 0.465953 0.203685 0.139 Uiso 0.769(6) 1 calc R . P B 1
C15 C 0.3672(2) 0.3589(4) 0.24336(18) 0.0944(16) Uani 0.769(6) 1 d D U P B 1
H15A H 0.350623 0.393774 0.251760 0.142 Uiso 0.769(6) 1 calc R . P B 1
H15B H 0.351481 0.346348 0.220696 0.142 Uiso 0.769(6) 1 calc R . P B 1
H15C H 0.373906 0.308724 0.255858 0.142 Uiso 0.769(6) 1 calc R . P B 1
C19 C 0.6201(3) 0.2084(6) 0.3193(3) 0.0909(17) Uani 0.690(6) 1 d . U P C 1
H19A H 0.638571 0.206875 0.307100 0.136 Uiso 0.690(6) 1 calc R . P C 1
H19B H 0.636369 0.217240 0.342169 0.136 Uiso 0.690(6) 1 calc R . P C 1
H19C H 0.605235 0.156960 0.316681 0.136 Uiso 0.690(6) 1 calc R . P C 1
C21 C 0.6107(3) 0.3562(6) 0.3068(3) 0.0900(16) Uani 0.690(6) 1 d . U P C 1
H21A H 0.589447 0.398053 0.298558 0.135 Uiso 0.690(6) 1 calc R . P C 1
H21B H 0.628939 0.370069 0.328726 0.135 Uiso 0.690(6) 1 calc R . P C 1
H21C H 0.626892 0.352533 0.292840 0.135 Uiso 0.690(6) 1 calc R . P C 1
C23 C 0.5608(3) 0.2579(7) 0.2712(2) 0.0941(17) Uani 0.690(6) 1 d . U P C 1
H23A H 0.541013 0.302321 0.263359 0.141 Uiso 0.690(6) 1 calc R . P C 1
H23B H 0.577540 0.253421 0.257638 0.141 Uiso 0.690(6) 1 calc R . P C 1
H23C H 0.545786 0.207247 0.270228 0.141 Uiso 0.690(6) 1 calc R . P C 1
C27 C 0.5828(3) 0.3391(8) 0.4632(2) 0.0906(16) Uani 0.430(6) 1 d D U P D 1
H27A H 0.558385 0.372060 0.460845 0.136 Uiso 0.430(6) 1 calc R . P D 1
H27B H 0.576130 0.281900 0.464361 0.136 Uiso 0.430(6) 1 calc R . P D 1
H27C H 0.605527 0.354564 0.482984 0.136 Uiso 0.430(6) 1 calc R . P D 1
C29 C 0.6061(4) 0.4407(4) 0.4330(3) 0.0921(18) Uani 0.430(6) 1 d D U P D 1
H29A H 0.614327 0.449529 0.414455 0.138 Uiso 0.430(6) 1 calc R . P D 1
H29B H 0.581790 0.473906 0.430772 0.138 Uiso 0.430(6) 1 calc R . P D 1
H29C H 0.628877 0.455657 0.452840 0.138 Uiso 0.430(6) 1 calc R . P D 1
C31 C 0.6331(2) 0.3017(7) 0.4382(3) 0.0902(17) Uani 0.430(6) 1 d D U P D 1
H31A H 0.641317 0.310521 0.419576 0.135 Uiso 0.430(6) 1 calc R . P D 1
H31B H 0.655854 0.317213 0.457946 0.135 Uiso 0.430(6) 1 calc R . P D 1
H31C H 0.626457 0.244549 0.439324 0.135 Uiso 0.430(6) 1 calc R . P D 1
C35 C 0.5772(4) -0.0785(8) 0.3684(3) 0.089(2) Uani 0.401(13) 1 d D U P E 1
H35A H 0.551104 -0.104407 0.366650 0.134 Uiso 0.401(13) 1 calc R . P E 1
H35B H 0.573303 -0.047769 0.348672 0.134 Uiso 0.401(13) 1 calc R . P E 1
H35C H 0.598415 -0.119997 0.371205 0.134 Uiso 0.401(13) 1 calc R . P E 1
C37 C 0.5951(5) -0.0670(9) 0.4282(3) 0.088(2) Uani 0.401(13) 1 d D U P E 1
H37A H 0.568757 -0.093097 0.425607 0.131 Uiso 0.401(13) 1 calc R . P E 1
H37B H 0.616763 -0.108209 0.432476 0.131 Uiso 0.401(13) 1 calc R . P E 1
H37C H 0.602505 -0.029008 0.446262 0.131 Uiso 0.401(13) 1 calc R . P E 1
C39 C 0.6317(3) 0.0198(8) 0.4006(4) 0.088(2) Uani 0.401(13) 1 d D U P E 1
H39A H 0.653500 -0.020970 0.404716 0.132 Uiso 0.401(13) 1 calc R . P E 1
H39B H 0.628452 0.048807 0.380665 0.132 Uiso 0.401(13) 1 calc R . P E 1
H39C H 0.639312 0.058113 0.418624 0.132 Uiso 0.401(13) 1 calc R . P E 1
C44 C 0.4101(3) -0.0334(5) 0.2860(2) 0.1025(19) Uani 0.667(6) 1 d D U P F 1
H44A H 0.388293 -0.013858 0.293347 0.154 Uiso 0.667(6) 1 calc R . P F 1
H44B H 0.397732 -0.050549 0.263485 0.154 Uiso 0.667(6) 1 calc R . P F 1
H44C H 0.424283 -0.079280 0.299377 0.154 Uiso 0.667(6) 1 calc R . P F 1
C46 C 0.4743(2) 0.0033(6) 0.2777(2) 0.1002(19) Uani 0.667(6) 1 d D U P F 1
H46A H 0.494284 0.046661 0.279523 0.150 Uiso 0.667(6) 1 calc R . P F 1
H46B H 0.488492 -0.042633 0.291000 0.150 Uiso 0.667(6) 1 calc R . P F 1
H46C H 0.461941 -0.013902 0.255108 0.150 Uiso 0.667(6) 1 calc R . P F 1
C48 C 0.4185(3) 0.1024(5) 0.26707(19) 0.106(2) Uani 0.667(6) 1 d D U P F 1
H48A H 0.437968 0.146499 0.268692 0.159 Uiso 0.667(6) 1 calc R . P F 1
H48B H 0.406928 0.083190 0.244759 0.159 Uiso 0.667(6) 1 calc R . P F 1
H48C H 0.396028 0.122061 0.273612 0.159 Uiso 0.667(6) 1 calc R . P F 1
C52 C 0.4114(3) -0.2274(4) 0.42040(16) 0.0639(15) Uani 0.625(8) 1 d D U P G 1
H52A H 0.435005 -0.223865 0.440832 0.096 Uiso 0.625(8) 1 calc R . P G 1
H52B H 0.387369 -0.200843 0.422677 0.096 Uiso 0.625(8) 1 calc R . P G 1
H52C H 0.404936 -0.284232 0.414687 0.096 Uiso 0.625(8) 1 calc R . P G 1
C54 C 0.4608(2) -0.2236(4) 0.3911(2) 0.0681(14) Uani 0.625(8) 1 d D U P G 1
H54A H 0.483844 -0.219674 0.411848 0.102 Uiso 0.625(8) 1 calc R . P G 1
H54B H 0.455378 -0.280595 0.385053 0.102 Uiso 0.625(8) 1 calc R . P G 1
H54C H 0.468097 -0.195194 0.374566 0.102 Uiso 0.625(8) 1 calc R . P G 1
C56 C 0.3857(2) -0.1904(4) 0.36191(15) 0.0775(16) Uani 0.625(8) 1 d D U P G 1
H56A H 0.361351 -0.165499 0.364286 0.116 Uiso 0.625(8) 1 calc R . P G 1
H56B H 0.392517 -0.161768 0.345218 0.116 Uiso 0.625(8) 1 calc R . P G 1
H56C H 0.379799 -0.247170 0.355705 0.116 Uiso 0.625(8) 1 calc R . P G 1
C64 C 0.27032(18) -0.0642(4) 0.44403(16) 0.0856(16) Uani 0.777(8) 1 d D U P H 1
H64A H 0.250699 -0.021368 0.433170 0.128 Uiso 0.777(8) 1 calc R . P H 1
H64B H 0.276018 -0.097416 0.427905 0.128 Uiso 0.777(8) 1 calc R . P H 1
H64C H 0.258439 -0.098019 0.456524 0.128 Uiso 0.777(8) 1 calc R . P H 1
C66 C 0.3018(2) 0.0273(4) 0.49115(15) 0.0779(14) Uani 0.777(8) 1 d D U P H 1
H66A H 0.281847 0.069265 0.479917 0.117 Uiso 0.777(8) 1 calc R . P H 1
H66B H 0.290376 -0.005482 0.504261 0.117 Uiso 0.777(8) 1 calc R . P H 1
H66C H 0.327598 0.052663 0.505097 0.117 Uiso 0.777(8) 1 calc R . P H 1
C68 C 0.34138(19) -0.0919(4) 0.48365(17) 0.0794(15) Uani 0.777(8) 1 d D U P H 1
H68A H 0.367009 -0.066822 0.498033 0.119 Uiso 0.777(8) 1 calc R . P H 1
H68B H 0.329741 -0.125879 0.496288 0.119 Uiso 0.777(8) 1 calc R . P H 1
H68C H 0.347320 -0.125277 0.467668 0.119 Uiso 0.777(8) 1 calc R . P H 1
C72 C 0.2446(4) -0.0350(10) 0.3411(3) 0.0804(17) Uani 0.315(10) 1 d D U P I 1
H72A H 0.231571 0.001696 0.351928 0.121 Uiso 0.315(10) 1 calc R . P I 1
H72B H 0.223415 -0.056917 0.321665 0.121 Uiso 0.315(10) 1 calc R . P I 1
H72C H 0.258079 -0.079338 0.355726 0.121 Uiso 0.315(10) 1 calc R . P I 1
C74 C 0.2968(4) -0.0456(8) 0.3152(3) 0.0750(19) Uani 0.315(10) 1 d D U P I 1
H74A H 0.317416 -0.015716 0.309322 0.113 Uiso 0.315(10) 1 calc R . P I 1
H74B H 0.310359 -0.089926 0.329781 0.113 Uiso 0.315(10) 1 calc R . P I 1
H74C H 0.275695 -0.067505 0.295720 0.113 Uiso 0.315(10) 1 calc R . P I 1
C76 C 0.2553(5) 0.0795(6) 0.3092(3) 0.076(2) Uani 0.315(10) 1 d D U P I 1
H76A H 0.242260 0.116082 0.319977 0.114 Uiso 0.315(10) 1 calc R . P I 1
H76B H 0.275867 0.109360 0.303219 0.114 Uiso 0.315(10) 1 calc R . P I 1
H76C H 0.234237 0.057260 0.289792 0.114 Uiso 0.315(10) 1 calc R . P I 1
C90 C 0.3087(2) 0.6565(5) 0.4394(2) 0.1007(19) Uani 0.641(7) 1 d D U P J 1
H90A H 0.331841 0.672976 0.433120 0.151 Uiso 0.641(7) 1 calc R . P J 1
H90B H 0.299815 0.702440 0.449177 0.151 Uiso 0.641(7) 1 calc R . P J 1
H90C H 0.317548 0.612209 0.455028 0.151 Uiso 0.641(7) 1 calc R . P J 1
C92 C 0.2367(2) 0.6026(5) 0.4193(2) 0.0934(18) Uani 0.641(7) 1 d D U P J 1
H92A H 0.226541 0.649335 0.427675 0.140 Uiso 0.641(7) 1 calc R . P J 1
H92B H 0.214478 0.580998 0.400402 0.140 Uiso 0.641(7) 1 calc R . P J 1
H92C H 0.246005 0.560767 0.435979 0.140 Uiso 0.641(7) 1 calc R . P J 1
C94 C 0.2595(3) 0.6963(4) 0.3850(2) 0.0964(18) Uani 0.641(7) 1 d D U P J 1
H94A H 0.282911 0.712415 0.379038 0.145 Uiso 0.641(7) 1 calc R . P J 1
H94B H 0.236730 0.677635 0.365848 0.145 Uiso 0.641(7) 1 calc R . P J 1
H94C H 0.250284 0.742666 0.394383 0.145 Uiso 0.641(7) 1 calc R . P J 1
C97 C 0.23181(19) 0.4004(5) 0.29499(14) 0.1031(15) Uani 0.594(6) 1 d D U P K 1
C102 C 0.2126(3) 0.4801(6) 0.2792(2) 0.1103(19) Uani 0.594(6) 1 d D U P K 1
H10J H 0.200451 0.508109 0.293052 0.165 Uiso 0.594(6) 1 calc R . P K 1
H10K H 0.233969 0.514213 0.276187 0.165 Uiso 0.594(6) 1 calc R . P K 1
H10L H 0.190927 0.469106 0.258214 0.165 Uiso 0.594(6) 1 calc R . P K 1
C103 C 0.1977(3) 0.3475(7) 0.2988(2) 0.1071(18) Uani 0.594(6) 1 d D U P K 1
H10M H 0.185635 0.374715 0.312797 0.161 Uiso 0.594(6) 1 calc R . P K 1
H10N H 0.176186 0.338246 0.277560 0.161 Uiso 0.594(6) 1 calc R . P K 1
H10O H 0.209472 0.295552 0.308314 0.161 Uiso 0.594(6) 1 calc R . P K 1
C104 C 0.2505(3) 0.3576(7) 0.2731(2) 0.1121(18) Uani 0.594(6) 1 d D U P K 1
H10P H 0.228576 0.344584 0.252475 0.168 Uiso 0.594(6) 1 calc R . P K 1
H10Q H 0.270881 0.393079 0.269236 0.168 Uiso 0.594(6) 1 calc R . P K 1
H10R H 0.264123 0.307672 0.283432 0.168 Uiso 0.594(6) 1 calc R . P K 1
C4 C 0.5750(3) 0.6003(9) 0.3355(4) 0.0687(19) Uani 0.314(10) 1 d D U P A 2
H4A H 0.568710 0.562091 0.317537 0.103 Uiso 0.314(10) 1 calc R . P A 2
H4B H 0.592759 0.643488 0.332768 0.103 Uiso 0.314(10) 1 calc R . P A 2
H4C H 0.589218 0.572025 0.355831 0.103 Uiso 0.314(10) 1 calc R . P A 2
C6 C 0.5435(5) 0.6970(8) 0.3638(3) 0.0746(17) Uani 0.314(10) 1 d D U P A 2
H6A H 0.561645 0.739950 0.361432 0.112 Uiso 0.314(10) 1 calc R . P A 2
H6B H 0.517500 0.720586 0.363518 0.112 Uiso 0.314(10) 1 calc R . P A 2
H6C H 0.557180 0.668831 0.384294 0.112 Uiso 0.314(10) 1 calc R . P A 2
C8 C 0.5111(4) 0.6784(9) 0.3037(2) 0.076(2) Uani 0.314(10) 1 d D U P A 2
H8A H 0.505595 0.639190 0.286132 0.114 Uiso 0.314(10) 1 calc R . P A 2
H8B H 0.484791 0.699719 0.303849 0.114 Uiso 0.314(10) 1 calc R . P A 2
H8C H 0.527769 0.722900 0.300401 0.114 Uiso 0.314(10) 1 calc R . P A 2
C12 C 0.4353(5) 0.4451(11) 0.2319(4) 0.0896(18) Uani 0.231(6) 1 d D U P B 2
H12A H 0.463864 0.427019 0.242943 0.134 Uiso 0.231(6) 1 calc R . P B 2
H12B H 0.426566 0.432329 0.208856 0.134 Uiso 0.231(6) 1 calc R . P B 2
H12C H 0.433682 0.503641 0.234575 0.134 Uiso 0.231(6) 1 calc R . P B 2
C14 C 0.3628(3) 0.4309(11) 0.2288(4) 0.0905(19) Uani 0.231(6) 1 d D U P B 2
H14A H 0.353095 0.412534 0.206308 0.136 Uiso 0.231(6) 1 calc R . P B 2
H14B H 0.345023 0.408481 0.239447 0.136 Uiso 0.231(6) 1 calc R . P B 2
H14C H 0.361921 0.490017 0.229316 0.136 Uiso 0.231(6) 1 calc R . P B 2
C16 C 0.4094(6) 0.3117(4) 0.2413(5) 0.0894(19) Uani 0.231(6) 1 d D U P B 2
H16A H 0.437804 0.293058 0.252482 0.134 Uiso 0.231(6) 1 calc R . P B 2
H16B H 0.390894 0.283794 0.250147 0.134 Uiso 0.231(6) 1 calc R . P B 2
H16C H 0.400839 0.299820 0.218266 0.134 Uiso 0.231(6) 1 calc R . P B 2
C20 C 0.6344(6) 0.2885(14) 0.3369(5) 0.0913(19) Uani 0.310(6) 1 d . U P C 2
H20A H 0.637655 0.247701 0.353535 0.137 Uiso 0.310(6) 1 calc R . P C 2
H20B H 0.657014 0.283414 0.328719 0.137 Uiso 0.310(6) 1 calc R . P C 2
H20C H 0.635081 0.342531 0.346071 0.137 Uiso 0.310(6) 1 calc R . P C 2
C22 C 0.5848(7) 0.3320(14) 0.2835(6) 0.0903(19) Uani 0.310(6) 1 d . U P C 2
H22A H 0.581096 0.385337 0.291524 0.135 Uiso 0.310(6) 1 calc R . P C 2
H22B H 0.609358 0.332631 0.277461 0.135 Uiso 0.310(6) 1 calc R . P C 2
H22C H 0.560417 0.318424 0.264527 0.135 Uiso 0.310(6) 1 calc R . P C 2
C24 C 0.5961(7) 0.1897(13) 0.2987(6) 0.0892(19) Uani 0.310(6) 1 d . U P C 2
H24A H 0.599371 0.154637 0.317226 0.134 Uiso 0.310(6) 1 calc R . P C 2
H24B H 0.571982 0.172190 0.280269 0.134 Uiso 0.310(6) 1 calc R . P C 2
H24C H 0.620923 0.186398 0.293203 0.134 Uiso 0.310(6) 1 calc R . P C 2
C28 C 0.5776(3) 0.4032(6) 0.4545(2) 0.0912(16) Uani 0.570(6) 1 d D U P D 2
H28A H 0.557098 0.371401 0.459853 0.137 Uiso 0.570(6) 1 calc R . P D 2
H28B H 0.599759 0.419946 0.474444 0.137 Uiso 0.570(6) 1 calc R . P D 2
H28C H 0.564224 0.451168 0.442236 0.137 Uiso 0.570(6) 1 calc R . P D 2
C30 C 0.6270(2) 0.4015(6) 0.4264(2) 0.0925(16) Uani 0.570(6) 1 d D U P D 2
H30A H 0.638647 0.368536 0.413424 0.139 Uiso 0.570(6) 1 calc R . P D 2
H30B H 0.613692 0.449412 0.414068 0.139 Uiso 0.570(6) 1 calc R . P D 2
H30C H 0.649227 0.418190 0.446276 0.139 Uiso 0.570(6) 1 calc R . P D 2
C32 C 0.6162(3) 0.2789(5) 0.4538(2) 0.0930(18) Uani 0.570(6) 1 d D U P D 2
H32A H 0.595690 0.247130 0.459120 0.140 Uiso 0.570(6) 1 calc R . P D 2
H32B H 0.627942 0.245863 0.440986 0.140 Uiso 0.570(6) 1 calc R . P D 2
H32C H 0.638242 0.296034 0.473692 0.140 Uiso 0.570(6) 1 calc R . P D 2
C36 C 0.5871(3) -0.0963(5) 0.4161(3) 0.0869(19) Uani 0.599(13) 1 d D U P E 2
H36A H 0.562197 -0.126506 0.403391 0.130 Uiso 0.599(13) 1 calc R . P E 2
H36B H 0.611475 -0.130672 0.420309 0.130 Uiso 0.599(13) 1 calc R . P E 2
H36C H 0.585023 -0.079706 0.436567 0.130 Uiso 0.599(13) 1 calc R . P E 2
C38 C 0.6296(2) 0.0271(5) 0.4164(3) 0.089(2) Uani 0.599(13) 1 d D U P E 2
H38A H 0.631479 0.074719 0.403990 0.134 Uiso 0.599(13) 1 calc R . P E 2
H38B H 0.627740 0.044353 0.436940 0.134 Uiso 0.599(13) 1 calc R . P E 2
H38C H 0.654193 -0.006613 0.420682 0.134 Uiso 0.599(13) 1 calc R . P E 2
C40 C 0.5920(3) -0.0453(7) 0.36443(16) 0.0898(19) Uani 0.599(13) 1 d D U P E 2
H40A H 0.594494 0.003452 0.352772 0.135 Uiso 0.599(13) 1 calc R . P E 2
H40B H 0.615658 -0.080780 0.367413 0.135 Uiso 0.599(13) 1 calc R . P E 2
H40C H 0.566338 -0.073655 0.352018 0.135 Uiso 0.599(13) 1 calc R . P E 2
C43 C 0.3953(2) 0.0171(11) 0.2811(3) 0.103(2) Uani 0.333(6) 1 d D U P F 2
H43A H 0.391560 -0.010426 0.299367 0.154 Uiso 0.333(6) 1 calc R . P F 2
H43B H 0.380034 0.068280 0.276992 0.154 Uiso 0.333(6) 1 calc R . P F 2
H43C H 0.384765 -0.017260 0.261942 0.154 Uiso 0.333(6) 1 calc R . P F 2
C45 C 0.4633(5) -0.0464(6) 0.2941(3) 0.101(2) Uani 0.333(6) 1 d D U P F 2
H45A H 0.460134 -0.074554 0.312419 0.151 Uiso 0.333(6) 1 calc R . P F 2
H45B H 0.451719 -0.079645 0.274679 0.151 Uiso 0.333(6) 1 calc R . P F 2
H45C H 0.492775 -0.036890 0.298547 0.151 Uiso 0.333(6) 1 calc R . P F 2
C47 C 0.4461(5) 0.0761(9) 0.2607(2) 0.102(2) Uani 0.333(6) 1 d D U P F 2
H47A H 0.431442 0.045929 0.240856 0.154 Uiso 0.333(6) 1 calc R . P F 2
H47B H 0.434659 0.130854 0.258777 0.154 Uiso 0.333(6) 1 calc R . P F 2
H47C H 0.475547 0.079122 0.263991 0.154 Uiso 0.333(6) 1 calc R . P F 2
C51 C 0.3898(3) -0.2261(6) 0.4044(3) 0.0709(16) Uani 0.375(8) 1 d D U P G 2
H51A H 0.388042 -0.283544 0.398772 0.106 Uiso 0.375(8) 1 calc R . P G 2
H51B H 0.397625 -0.220421 0.427795 0.106 Uiso 0.375(8) 1 calc R . P G 2
H51C H 0.362847 -0.200478 0.393490 0.106 Uiso 0.375(8) 1 calc R . P G 2
C53 C 0.4640(2) -0.2279(6) 0.4089(3) 0.0675(19) Uani 0.375(8) 1 d D U P G 2
H53A H 0.485508 -0.195582 0.405109 0.101 Uiso 0.375(8) 1 calc GR . P G 2
H53B H 0.462586 -0.281260 0.399014 0.101 Uiso 0.375(8) 1 calc GR . P G 2
H53C H 0.470731 -0.234024 0.432107 0.101 Uiso 0.375(8) 1 calc GR . P G 2
C55 C 0.4087(4) -0.1862(7) 0.35713(12) 0.0720(17) Uani 0.375(8) 1 d D U P G 2
H55A H 0.429807 -0.159891 0.350749 0.108 Uiso 0.375(8) 1 calc R . P G 2
H55B H 0.405064 -0.242207 0.349444 0.108 Uiso 0.375(8) 1 calc R . P G 2
H55C H 0.382415 -0.157149 0.347658 0.108 Uiso 0.375(8) 1 calc R . P G 2
C65 C 0.26335(16) -0.0230(13) 0.4535(5) 0.0779(18) Uani 0.223(8) 1 d D U P H 2
H65A H 0.252685 -0.041266 0.431005 0.117 Uiso 0.223(8) 1 calc R . P H 2
H65B H 0.252726 -0.058119 0.466401 0.117 Uiso 0.223(8) 1 calc R . P H 2
H65C H 0.254346 0.032690 0.454587 0.117 Uiso 0.223(8) 1 calc R . P H 2
C67 C 0.3275(6) 0.0018(12) 0.50143(19) 0.0798(18) Uani 0.223(8) 1 d D U P H 2
H67A H 0.316826 -0.032964 0.514449 0.120 Uiso 0.223(8) 1 calc R . P H 2
H67B H 0.357745 -0.001050 0.509651 0.120 Uiso 0.223(8) 1 calc R . P H 2
H67C H 0.318833 0.057718 0.502646 0.120 Uiso 0.223(8) 1 calc R . P H 2
C69 C 0.3249(6) -0.1122(5) 0.4640(5) 0.0792(18) Uani 0.223(8) 1 d D U P H 2
H69A H 0.313717 -0.129807 0.441507 0.119 Uiso 0.223(8) 1 calc R . P H 2
H69B H 0.355142 -0.113563 0.471938 0.119 Uiso 0.223(8) 1 calc R . P H 2
H69C H 0.314993 -0.148475 0.477113 0.119 Uiso 0.223(8) 1 calc R . P H 2
C73 C 0.2641(3) -0.0675(4) 0.34372(17) 0.0835(18) Uani 0.685(10) 1 d D U P I 2
H73A H 0.289007 -0.097519 0.356508 0.125 Uiso 0.685(10) 1 calc R . P I 2
H73B H 0.247782 -0.055326 0.357076 0.125 Uiso 0.685(10) 1 calc R . P I 2
H73C H 0.247561 -0.100119 0.325170 0.125 Uiso 0.685(10) 1 calc R . P I 2
C75 C 0.3021(2) -0.0087(5) 0.31146(16) 0.0742(16) Uani 0.685(10) 1 d D U P I 2
H75A H 0.326799 -0.039016 0.324380 0.111 Uiso 0.685(10) 1 calc R . P I 2
H75B H 0.285533 -0.041244 0.292887 0.111 Uiso 0.685(10) 1 calc R . P I 2
H75C H 0.310421 0.041634 0.303898 0.111 Uiso 0.685(10) 1 calc R . P I 2
C77 C 0.2383(2) 0.0580(5) 0.31213(16) 0.0802(17) Uani 0.685(10) 1 d D U P I 2
H77A H 0.221927 0.070478 0.325446 0.120 Uiso 0.685(10) 1 calc R . P I 2
H77B H 0.246510 0.108356 0.304567 0.120 Uiso 0.685(10) 1 calc R . P I 2
H77C H 0.221621 0.025477 0.293556 0.120 Uiso 0.685(10) 1 calc R . P I 2
C91 C 0.2862(5) 0.6239(8) 0.44623(17) 0.0967(19) Uani 0.359(7) 1 d D U P J 2
H91A H 0.278543 0.571132 0.452388 0.145 Uiso 0.359(7) 1 calc R . P J 2
H91B H 0.316219 0.630938 0.456047 0.145 Uiso 0.359(7) 1 calc R . P J 2
H91C H 0.272386 0.666694 0.453747 0.145 Uiso 0.359(7) 1 calc R . P J 2
C93 C 0.2263(2) 0.6153(8) 0.3941(4) 0.095(2) Uani 0.359(7) 1 d D U P J 2
H93A H 0.217958 0.618223 0.370625 0.143 Uiso 0.359(7) 1 calc R . P J 2
H93B H 0.219150 0.562064 0.400199 0.143 Uiso 0.359(7) 1 calc R . P J 2
H93C H 0.211860 0.657263 0.401475 0.143 Uiso 0.359(7) 1 calc R . P J 2
C95 C 0.2845(5) 0.7099(5) 0.3997(4) 0.095(2) Uani 0.359(7) 1 d D U P J 2
H95A H 0.275750 0.712131 0.376214 0.143 Uiso 0.359(7) 1 calc R . P J 2
H95B H 0.270677 0.752961 0.407143 0.143 Uiso 0.359(7) 1 calc R . P J 2
H95C H 0.314509 0.717204 0.409442 0.143 Uiso 0.359(7) 1 calc R . P J 2
C98 C 0.2241(3) 0.4060(7) 0.2984(2) 0.1033(16) Uani 0.406(6) 1 d D U P K 2
C99 C 0.1894(4) 0.4532(9) 0.3058(3) 0.1094(18) Uani 0.406(6) 1 d D U P K 2
H99A H 0.162855 0.444998 0.288134 0.164 Uiso 0.406(6) 1 calc R . P K 2
H99B H 0.187607 0.433107 0.325936 0.164 Uiso 0.406(6) 1 calc R . P K 2
H99C H 0.196115 0.510913 0.307928 0.164 Uiso 0.406(6) 1 calc R . P K 2
C100 C 0.2188(5) 0.3123(9) 0.2995(4) 0.109(2) Uani 0.406(6) 1 d D U P K 2
H10S H 0.193180 0.295856 0.282187 0.163 Uiso 0.406(6) 1 calc R . P K 2
H10T H 0.242372 0.285306 0.296702 0.163 Uiso 0.406(6) 1 calc R . P K 2
H10U H 0.217412 0.296962 0.320370 0.163 Uiso 0.406(6) 1 calc R . P K 2
C101 C 0.2282(5) 0.4343(10) 0.2661(3) 0.1064(18) Uani 0.406(6) 1 d D U P K 2
H10V H 0.202063 0.424718 0.248201 0.160 Uiso 0.406(6) 1 calc R . P K 2
H10W H 0.234817 0.492039 0.267446 0.160 Uiso 0.406(6) 1 calc R . P K 2
H10X H 0.250368 0.403728 0.262552 0.160 Uiso 0.406(6) 1 calc R . P K 2
I1 I 0.37268(11) 0.2101(2) 0.33499(8) 0.0908(12) Uani 0.1368(13) 1 d D U P L 1
I2 I 0.3237(2) 0.2955(3) 0.28762(11) 0.156(2) Uani 0.1368(13) 1 d D U P L 1
I3 I 0.39179(14) 0.2538(3) 0.33117(13) 0.0953(14) Uani 0.0983(12) 1 d D U P M 2
I4 I 0.31193(15) 0.2475(4) 0.30334(16) 0.1194(17) Uani 0.0983(12) 1 d D U P M 2
I5 I 0.3547(6) 0.2511(13) 0.3390(4) 0.1010(19) Uani 0.0268(8) 1 d D U P N 3
I6 I 0.3782(6) 0.2318(11) 0.2904(4) 0.102(3) Uani 0.0268(8) 1 d D U P N 3


_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(19) . ?
Cr1 F8 1.9149(19) . ?
Cr1 O1 1.941(2) . ?
Cr1 O3 1.961(3) . ?
Cr1 O30 1.953(2) . ?
Cr1 O32 1.958(2) . ?
Cr2 F1 1.899(2) . ?
Cr2 F2 1.9048(19) . ?
Cr2 O2 1.952(3) . ?
Cr2 O4 1.957(3) . ?
Cr2 O5 1.951(3) . ?
Cr2 O7 1.959(3) . ?
Cr3 F2 1.9052(19) . ?
Cr3 F3 1.907(2) . ?
Cr3 O6 1.955(3) . ?
Cr3 O8 1.952(3) . ?
Cr3 O9 1.947(3) . ?
Cr3 O11 1.952(3) . ?
Cr4 F3 1.9162(19) . ?
Cr4 F4 1.916(2) . ?
Cr4 O10 1.947(3) . ?
Cr4 O12 1.957(3) . ?
Cr4 O13 1.942(3) . ?
Cr4 O15 1.944(3) . ?
Cr5 F4 1.917(2) . ?
Cr5 F5 1.9085(19) . ?
Cr5 O14 1.945(3) . ?
Cr5 O16 1.948(2) . ?
Cr5 O17 1.955(3) . ?
Cr5 O19 1.961(2) . ?
Cr6 F5 1.9050(19) . ?
Cr6 F6 1.9055(19) . ?
Cr6 O18 1.954(3) . ?
Cr6 O20 1.952(3) . ?
Cr6 O21 1.949(3) . ?
Cr6 O23 1.966(3) . ?
Cr7 F6 1.9085(19) . ?
Cr7 F7 1.8973(19) . ?
Cr7 O22 1.955(2) . ?
Cr7 O24 1.950(3) . ?
Cr7 O25 1.956(3) . ?
Cr7 O27 1.951(3) . ?
Cr8 F7 1.9083(19) . ?
Cr8 F8 1.9185(19) . ?
Cr8 O26 1.951(3) . ?
Cr8 O28 1.957(3) . ?
Cr8 O29 1.951(2) . ?
Cr8 O31 1.957(2) . ?
O1 C1 1.247(4) . ?
O2 C1 1.246(4) . ?
O3 C9 1.252(4) . ?
O4 C9 1.254(4) . ?
O5 C17 1.236(5) . ?
O6 C17 1.230(5) . ?
O7 C25 1.244(5) . ?
O8 C25 1.249(5) . ?
O9 C33 1.234(5) . ?
O10 C33 1.222(5) . ?
O11 C41 1.243(5) . ?
O12 C41 1.241(5) . ?
O13 C49 1.248(5) . ?
O14 C49 1.245(5) . ?
O15 C57 1.248(5) . ?
O16 C57 1.247(5) . ?
O17 C62 1.250(5) . ?
O18 C62 1.250(5) . ?
O19 C70 1.248(4) . ?
O20 C70 1.255(5) . ?
O21 C78 1.254(5) . ?
O22 C78 1.250(4) . ?
O23 C83 1.251(4) . ?
O24 C83 1.262(4) . ?
O25 C88 1.254(5) . ?
O26 C88 1.251(5) . ?
O27 C96 1.241(6) . ?
O28 C96 1.248(6) . ?
O29 C105 1.252(4) . ?
O30 C105 1.247(4) . ?
O31 C110 1.251(4) . ?
O32 C110 1.256(4) . ?
C1 C2 1.532(3) . ?
C2 C3 1.532(3) . ?
C2 C5 1.537(3) . ?
C2 C7 1.534(3) . ?
C2 C4 1.534(3) . ?
C2 C6 1.531(3) . ?
C2 C8 1.534(3) . ?
C9 C10 1.522(3) . ?
C10 C11 1.521(3) . ?
C10 C13 1.522(3) . ?
C10 C15 1.523(3) . ?
C10 C12 1.523(3) . ?
C10 C14 1.521(3) . ?
C10 C16 1.522(3) . ?
C17 C18 1.527(6) . ?
C18 C19 1.482(11) . ?
C18 C21 1.525(11) . ?
C18 C23 1.578(12) . ?
C18 C20 1.64(2) . ?
C18 C22 1.38(2) . ?
C18 C24 1.50(2) . ?
C25 C26 1.511(3) . ?
C26 C27 1.509(4) . ?
C26 C29 1.512(4) . ?
C26 C31 1.510(4) . ?
C26 C28 1.510(4) . ?
C26 C30 1.509(4) . ?
C26 C32 1.512(4) . ?
C33 C34 1.528(3) . ?
C34 C35 1.528(3) . ?
C34 C37 1.528(3) . ?
C34 C39 1.527(3) . ?
C34 C36 1.527(3) . ?
C34 C38 1.528(3) . ?
C34 C40 1.528(3) . ?
C41 C42 1.513(4) . ?
C42 C44 1.511(4) . ?
C42 C46 1.513(4) . ?
C42 C48 1.516(4) . ?
C42 C43 1.513(4) . ?
C42 C45 1.515(4) . ?
C42 C47 1.511(4) . ?
C49 C50 1.528(3) . ?
C50 C52 1.531(3) . ?
C50 C54 1.527(3) . ?
C50 C56 1.527(3) . ?
C50 C51 1.526(3) . ?
C50 C53 1.529(3) . ?
C50 C55 1.530(3) . ?
C57 C58 1.524(6) . ?
C58 C59 1.511(8) . ?
C58 C60 1.527(8) . ?
C58 C61 1.528(8) . ?
C62 C63 1.523(3) . ?
C63 C64 1.523(3) . ?
C63 C66 1.524(3) . ?
C63 C68 1.522(3) . ?
C63 C65 1.523(3) . ?
C63 C67 1.522(3) . ?
C63 C69 1.523(3) . ?
C70 C71 1.520(3) . ?
C71 C72 1.519(3) . ?
C71 C74 1.518(3) . ?
C71 C76 1.521(3) . ?
C71 C73 1.521(3) . ?
C71 C75 1.520(3) . ?
C71 C77 1.516(3) . ?
C78 C79 1.525(5) . ?
C79 C80 1.522(7) . ?
C79 C81 1.524(8) . ?
C79 C82 1.522(8) . ?
C83 C84 1.520(6) . ?
C84 C85 1.495(8) . ?
C84 C86 1.506(7) . ?
C84 C87 1.534(8) . ?
C88 C89 1.523(3) . ?
C89 C90 1.524(4) . ?
C89 C92 1.522(4) . ?
C89 C94 1.523(4) . ?
C89 C91 1.522(4) . ?
C89 C93 1.523(4) . ?
C89 C95 1.522(4) . ?
C96 C97 1.529(5) . ?
C96 C98 1.566(8) . ?
C105 C106 1.524(5) . ?
C106 C107 1.533(6) . ?
C106 C108 1.516(6) . ?
C106 C109 1.519(6) . ?
C110 C111 1.526(5) . ?
C111 C112 1.517(7) . ?
C111 C113 1.536(6) . ?
C111 C114 1.529(7) . ?
C97 C102 1.530(5) . ?
C97 C103 1.529(5) . ?
C97 C104 1.529(5) . ?
C98 C99 1.566(8) . ?
C98 C100 1.566(8) . ?
C98 C101 1.566(8) . ?
I1 I2 2.595(4) . ?
I3 I4 2.595(4) . ?
I5 I6 2.595(5) . ?

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 90.84(8) . . ?
F1 Cr1 O1 92.82(10) . . ?
F1 Cr1 O3 90.33(10) . . ?
F1 Cr1 O30 177.43(10) . . ?
F1 Cr1 O32 85.07(9) . . ?
F8 Cr1 O1 175.60(10) . . ?
F8 Cr1 O3 90.16(10) . . ?
F8 Cr1 O30 89.93(9) . . ?
F8 Cr1 O32 90.13(9) . . ?
O1 Cr1 O3 92.26(12) . . ?
O1 Cr1 O30 86.52(10) . . ?
O1 Cr1 O32 87.75(11) . . ?
O30 Cr1 O3 87.21(11) . . ?
O30 Cr1 O32 97.39(11) . . ?
O32 Cr1 O3 175.39(11) . . ?
F1 Cr2 F2 89.16(8) . . ?
F1 Cr2 O2 91.97(11) . . ?
F1 Cr2 O4 90.64(10) . . ?
F1 Cr2 O5 178.37(11) . . ?
F1 Cr2 O7 90.68(11) . . ?
F2 Cr2 O2 178.34(12) . . ?
F2 Cr2 O4 89.29(10) . . ?
F2 Cr2 O5 92.03(10) . . ?
F2 Cr2 O7 91.83(11) . . ?
O2 Cr2 O4 91.90(14) . . ?
O2 Cr2 O7 86.94(14) . . ?
O4 Cr2 O7 178.28(13) . . ?
O5 Cr2 O2 86.86(12) . . ?
O5 Cr2 O4 88.26(13) . . ?
O5 Cr2 O7 90.39(14) . . ?
F2 Cr3 F3 90.43(8) . . ?
F2 Cr3 O6 90.84(11) . . ?
F2 Cr3 O8 92.23(10) . . ?
F2 Cr3 O9 176.61(12) . . ?
F2 Cr3 O11 89.84(11) . . ?
F3 Cr3 O6 178.34(11) . . ?
F3 Cr3 O8 90.64(11) . . ?
F3 Cr3 O9 92.91(11) . . ?
F3 Cr3 O11 90.70(11) . . ?
O8 Cr3 O6 90.38(15) . . ?
O9 Cr3 O6 85.82(13) . . ?
O9 Cr3 O8 87.20(14) . . ?
O9 Cr3 O11 90.64(15) . . ?
O11 Cr3 O6 88.24(14) . . ?
O11 Cr3 O8 177.52(14) . . ?
F3 Cr4 F4 91.96(8) . . ?
F3 Cr4 O10 92.25(11) . . ?
F3 Cr4 O12 90.35(10) . . ?
F3 Cr4 O13 176.68(11) . . ?
F3 Cr4 O15 87.45(10) . . ?
F4 Cr4 O10 175.59(11) . . ?
F4 Cr4 O12 90.07(11) . . ?
F4 Cr4 O13 90.48(11) . . ?
F4 Cr4 O15 90.42(10) . . ?
O10 Cr4 O12 91.19(14) . . ?
O13 Cr4 O10 85.36(13) . . ?
O13 Cr4 O12 87.39(14) . . ?
O13 Cr4 O15 94.79(13) . . ?
O15 Cr4 O10 88.48(13) . . ?
O15 Cr4 O12 177.76(13) . . ?
F4 Cr5 O14 92.01(10) . . ?
F4 Cr5 O16 90.23(10) . . ?
F4 Cr5 O17 177.86(10) . . ?
F4 Cr5 O19 90.42(10) . . ?
F5 Cr5 F4 89.85(8) . . ?
F5 Cr5 O14 177.34(10) . . ?
F5 Cr5 O16 87.49(10) . . ?
F5 Cr5 O17 91.96(10) . . ?
F5 Cr5 O19 91.13(10) . . ?
O14 Cr5 O16 94.39(12) . . ?
O14 Cr5 O17 86.22(12) . . ?
O14 Cr5 O19 86.96(11) . . ?
O16 Cr5 O17 88.71(12) . . ?
O16 Cr5 O19 178.48(12) . . ?
O17 Cr5 O19 90.69(12) . . ?
F5 Cr6 F6 89.96(8) . . ?
F5 Cr6 O18 93.16(10) . . ?
F5 Cr6 O20 91.52(10) . . ?
F5 Cr6 O21 179.69(11) . . ?
F5 Cr6 O23 89.18(10) . . ?
F6 Cr6 O18 176.88(10) . . ?
F6 Cr6 O20 90.26(10) . . ?
F6 Cr6 O21 89.93(10) . . ?
F6 Cr6 O23 92.55(9) . . ?
O18 Cr6 O23 87.60(12) . . ?
O20 Cr6 O18 89.57(12) . . ?
O20 Cr6 O23 177.11(11) . . ?
O21 Cr6 O18 86.95(12) . . ?
O21 Cr6 O20 88.20(12) . . ?
O21 Cr6 O23 91.11(12) . . ?
F6 Cr7 O22 92.17(10) . . ?
F6 Cr7 O24 91.00(10) . . ?
F6 Cr7 O25 178.38(10) . . ?
F6 Cr7 O27 89.44(10) . . ?
F7 Cr7 F6 89.17(8) . . ?
F7 Cr7 O22 177.87(10) . . ?
F7 Cr7 O24 90.60(10) . . ?
F7 Cr7 O25 91.73(10) . . ?
F7 Cr7 O27 90.97(10) . . ?
O22 Cr7 O25 86.97(11) . . ?
O24 Cr7 O22 91.04(11) . . ?
O24 Cr7 O25 87.64(12) . . ?
O24 Cr7 O27 178.37(11) . . ?
O27 Cr7 O22 87.38(11) . . ?
O27 Cr7 O25 91.89(12) . . ?
F7 Cr8 F8 89.29(8) . . ?
F7 Cr8 O26 93.64(10) . . ?
F7 Cr8 O28 90.47(10) . . ?
F7 Cr8 O29 177.94(11) . . ?
F7 Cr8 O31 85.14(9) . . ?
F8 Cr8 O26 176.30(10) . . ?
F8 Cr8 O28 91.00(11) . . ?
F8 Cr8 O29 90.46(9) . . ?
F8 Cr8 O31 90.67(9) . . ?
O26 Cr8 O28 91.23(13) . . ?
O26 Cr8 O31 87.33(11) . . ?
O29 Cr8 O26 86.69(11) . . ?
O29 Cr8 O28 87.48(11) . . ?
O29 Cr8 O31 96.91(11) . . ?
O31 Cr8 O28 175.28(11) . . ?
Cr2 F1 Cr1 125.10(10) . . ?
Cr2 F2 Cr3 124.55(10) . . ?
Cr3 F3 Cr4 124.26(10) . . ?
Cr4 F4 Cr5 124.48(10) . . ?
Cr6 F5 Cr5 124.13(10) . . ?
Cr6 F6 Cr7 123.53(10) . . ?
Cr7 F7 Cr8 123.88(10) . . ?
Cr1 F8 Cr8 124.89(10) . . ?
C1 O1 Cr1 134.5(2) . . ?
C1 O2 Cr2 133.6(2) . . ?
C9 O3 Cr1 132.8(2) . . ?
C9 O4 Cr2 134.9(2) . . ?
C17 O5 Cr2 134.6(3) . . ?
C17 O6 Cr3 134.7(3) . . ?
C25 O7 Cr2 133.9(3) . . ?
C25 O8 Cr3 135.5(3) . . ?
C33 O9 Cr3 133.8(3) . . ?
C33 O10 Cr4 136.1(3) . . ?
C41 O11 Cr3 135.0(3) . . ?
C41 O12 Cr4 133.6(3) . . ?
C49 O13 Cr4 134.5(2) . . ?
C49 O14 Cr5 133.5(2) . . ?
C57 O15 Cr4 133.6(2) . . ?
C57 O16 Cr5 132.6(2) . . ?
C62 O17 Cr5 131.2(2) . . ?
C62 O18 Cr6 135.1(2) . . ?
C70 O19 Cr5 136.3(2) . . ?
C70 O20 Cr6 130.6(2) . . ?
C78 O21 Cr6 129.2(2) . . ?
C78 O22 Cr7 133.5(2) . . ?
C83 O23 Cr6 134.9(2) . . ?
C83 O24 Cr7 128.6(2) . . ?
C88 O25 Cr7 130.8(2) . . ?
C88 O26 Cr8 133.9(2) . . ?
C96 O27 Cr7 135.1(3) . . ?
C96 O28 Cr8 129.1(3) . . ?
C105 O29 Cr8 132.9(2) . . ?
C105 O30 Cr1 134.2(2) . . ?
C110 O31 Cr8 130.4(2) . . ?
C110 O32 Cr1 130.9(2) . . ?
O1 C1 C2 116.1(3) . . ?
O2 C1 O1 126.2(3) . . ?
O2 C1 C2 117.6(3) . . ?
C1 C2 C5 102.6(4) . . ?
C1 C2 C7 111.9(4) . . ?
C1 C2 C4 105.2(6) . . ?
C1 C2 C8 102.0(6) . . ?
C3 C2 C1 111.9(4) . . ?
C3 C2 C5 110.2(2) . . ?
C3 C2 C7 110.5(2) . . ?
C7 C2 C5 109.4(2) . . ?
C6 C2 C1 118.2(7) . . ?
C6 C2 C4 110.5(3) . . ?
C6 C2 C8 110.6(3) . . ?
C8 C2 C4 110.0(3) . . ?
O3 C9 O4 126.0(3) . . ?
O3 C9 C10 116.0(3) . . ?
O4 C9 C10 118.0(3) . . ?
C9 C10 C15 107.1(4) . . ?
C9 C10 C12 99.6(8) . . ?
C9 C10 C16 109.8(8) . . ?
C11 C10 C9 112.7(4) . . ?
C11 C10 C13 109.3(3) . . ?
C11 C10 C15 109.3(3) . . ?
C13 C10 C9 109.7(4) . . ?
C13 C10 C15 108.7(3) . . ?
C14 C10 C9 119.5(8) . . ?
C14 C10 C12 109.1(3) . . ?
C14 C10 C16 109.2(3) . . ?
C16 C10 C12 109.0(3) . . ?
O5 C17 C18 117.5(4) . . ?
O6 C17 O5 125.6(4) . . ?
O6 C17 C18 116.9(4) . . ?
C17 C18 C21 111.0(5) . . ?
C17 C18 C23 103.6(5) . . ?
C17 C18 C20 100.8(7) . . ?
C19 C18 C17 112.5(5) . . ?
C19 C18 C21 112.8(7) . . ?
C19 C18 C23 110.1(7) . . ?
C21 C18 C23 106.2(7) . . ?
C22 C18 C17 115.6(9) . . ?
C22 C18 C20 110.3(14) . . ?
C22 C18 C24 116.4(14) . . ?
C24 C18 C17 112.3(8) . . ?
C24 C18 C20 98.7(13) . . ?
O7 C25 O8 124.6(3) . . ?
O7 C25 C26 118.3(4) . . ?
O8 C25 C26 117.1(4) . . ?
C25 C26 C29 109.2(5) . . ?
C25 C26 C32 111.6(5) . . ?
C27 C26 C25 110.3(5) . . ?
C27 C26 C29 109.3(3) . . ?
C27 C26 C31 109.5(3) . . ?
C31 C26 C25 109.3(5) . . ?
C31 C26 C29 109.1(3) . . ?
C28 C26 C25 108.0(4) . . ?
C28 C26 C32 109.1(3) . . ?
C30 C26 C25 109.1(5) . . ?
C30 C26 C28 109.5(3) . . ?
C30 C26 C32 109.5(3) . . ?
O9 C33 C34 116.7(4) . . ?
O10 C33 O9 125.7(3) . . ?
O10 C33 C34 117.6(3) . . ?
C33 C34 C35 104.0(6) . . ?
C33 C34 C37 106.1(6) . . ?
C33 C34 C40 106.6(4) . . ?
C35 C34 C37 110.6(3) . . ?
C39 C34 C33 114.5(6) . . ?
C39 C34 C35 110.7(3) . . ?
C39 C34 C37 110.7(3) . . ?
C36 C34 C33 112.0(5) . . ?
C36 C34 C38 110.8(3) . . ?
C36 C34 C40 110.7(3) . . ?
C38 C34 C33 106.1(5) . . ?
C38 C34 C40 110.5(3) . . ?
O11 C41 C42 116.0(4) . . ?
O12 C41 O11 125.9(3) . . ?
O12 C41 C42 118.1(4) . . ?
C41 C42 C48 107.5(5) . . ?
C41 C42 C43 110.5(7) . . ?
C41 C42 C45 98.8(6) . . ?
C44 C42 C41 113.9(5) . . ?
C44 C42 C46 109.3(3) . . ?
C44 C42 C48 108.5(3) . . ?
C46 C42 C41 109.4(4) . . ?
C46 C42 C48 108.1(3) . . ?
C43 C42 C45 108.4(3) . . ?
C47 C42 C41 120.6(7) . . ?
C47 C42 C43 108.9(3) . . ?
C47 C42 C45 108.7(3) . . ?
O13 C49 C50 117.1(3) . . ?
O14 C49 O13 125.2(3) . . ?
O14 C49 C50 117.8(3) . . ?
C49 C50 C52 109.2(4) . . ?
C49 C50 C53 108.9(5) . . ?
C49 C50 C55 101.9(5) . . ?
C54 C50 C49 111.8(4) . . ?
C54 C50 C52 110.0(2) . . ?
C56 C50 C49 104.8(4) . . ?
C56 C50 C52 109.9(2) . . ?
C56 C50 C54 111.0(2) . . ?
C51 C50 C49 114.9(5) . . ?
C51 C50 C53 110.5(3) . . ?
C51 C50 C55 110.5(3) . . ?
C53 C50 C55 109.8(3) . . ?
O15 C57 C58 117.0(4) . . ?
O16 C57 O15 125.8(3) . . ?
O16 C57 C58 117.1(4) . . ?
C57 C58 C60 103.9(4) . . ?
C57 C58 C61 111.0(5) . . ?
C59 C58 C57 111.1(4) . . ?
C59 C58 C60 111.1(5) . . ?
C59 C58 C61 109.2(5) . . ?
C60 C58 C61 110.4(5) . . ?
O17 C62 C63 118.3(3) . . ?
O18 C62 O17 125.7(3) . . ?
O18 C62 C63 116.0(3) . . ?
C62 C63 C66 107.6(4) . . ?
C62 C63 C65 109.4(8) . . ?
C62 C63 C69 107.3(8) . . ?
C64 C63 C62 107.3(4) . . ?
C64 C63 C66 110.0(2) . . ?
C68 C63 C62 111.5(4) . . ?
C68 C63 C64 110.3(2) . . ?
C68 C63 C66 110.0(2) . . ?
C67 C63 C62 109.8(8) . . ?
C67 C63 C65 110.1(3) . . ?
C67 C63 C69 110.1(3) . . ?
C69 C63 C65 110.0(3) . . ?
O19 C70 O20 125.6(3) . . ?
O19 C70 C71 116.0(3) . . ?
O20 C70 C71 118.4(3) . . ?
C70 C71 C76 102.6(6) . . ?
C70 C71 C73 106.6(4) . . ?
C72 C71 C70 107.7(6) . . ?
C72 C71 C76 109.2(3) . . ?
C74 C71 C70 117.9(7) . . ?
C74 C71 C72 109.7(3) . . ?
C74 C71 C76 109.3(3) . . ?
C75 C71 C70 107.6(4) . . ?
C75 C71 C73 108.9(2) . . ?
C77 C71 C70 113.8(4) . . ?
C77 C71 C73 109.9(2) . . ?
C77 C71 C75 109.8(2) . . ?
O21 C78 C79 115.8(3) . . ?
O22 C78 O21 125.9(3) . . ?
O22 C78 C79 118.3(3) . . ?
C78 C79 C81 107.3(4) . . ?
C80 C79 C78 110.6(4) . . ?
C80 C79 C81 111.0(5) . . ?
C82 C79 C78 106.9(4) . . ?
C82 C79 C80 110.8(5) . . ?
C82 C79 C81 110.1(5) . . ?
O23 C83 O24 125.3(3) . . ?
O23 C83 C84 118.1(3) . . ?
O24 C83 C84 116.6(4) . . ?
C83 C84 C87 105.4(4) . . ?
C85 C84 C83 110.0(4) . . ?
C85 C84 C86 111.3(5) . . ?
C85 C84 C87 109.4(5) . . ?
C86 C84 C83 111.5(4) . . ?
C86 C84 C87 109.1(5) . . ?
O25 C88 C89 116.9(3) . . ?
O26 C88 O25 125.7(3) . . ?
O26 C88 C89 117.4(3) . . ?
C88 C89 C90 105.2(5) . . ?
C88 C89 C94 110.5(5) . . ?
C88 C89 C93 102.1(6) . . ?
C92 C89 C88 111.5(4) . . ?
C92 C89 C90 109.8(3) . . ?
C92 C89 C94 110.1(3) . . ?
C94 C89 C90 109.7(3) . . ?
C91 C89 C88 111.4(6) . . ?
C91 C89 C93 110.0(3) . . ?
C91 C89 C95 110.1(3) . . ?
C95 C89 C88 112.9(6) . . ?
C95 C89 C93 110.0(3) . . ?
O27 C96 O28 127.0(4) . . ?
O27 C96 C97 119.8(5) . . ?
O27 C96 C98 110.3(5) . . ?
O28 C96 C97 113.3(5) . . ?
O28 C96 C98 121.9(5) . . ?
O29 C105 C106 116.7(3) . . ?
O30 C105 O29 125.5(3) . . ?
O30 C105 C106 117.7(3) . . ?
C105 C106 C107 104.9(3) . . ?
C108 C106 C105 111.5(3) . . ?
C108 C106 C107 110.5(4) . . ?
C108 C106 C109 109.6(4) . . ?
C109 C106 C105 111.1(3) . . ?
C109 C106 C107 109.1(4) . . ?
O31 C110 O32 124.7(3) . . ?
O31 C110 C111 117.4(3) . . ?
O32 C110 C111 117.8(3) . . ?
C110 C111 C113 103.9(3) . . ?
C110 C111 C114 111.4(4) . . ?
C112 C111 C110 111.4(4) . . ?
C112 C111 C113 110.3(4) . . ?
C112 C111 C114 110.7(4) . . ?
C114 C111 C113 108.9(4) . . ?
C96 C97 C102 107.3(6) . . ?
C96 C97 C103 112.8(6) . . ?
C103 C97 C102 108.6(3) . . ?
C104 C97 C96 110.0(6) . . ?
C104 C97 C102 108.8(4) . . ?
C104 C97 C103 109.2(3) . . ?
C96 C98 C99 107.4(8) . . ?
C96 C98 C100 102.4(8) . . ?
C96 C98 C101 109.9(8) . . ?
C99 C98 C100 112.2(4) . . ?
C99 C98 C101 112.2(4) . . ?
C100 C98 C101 112.1(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 1.284
_oxdiff_exptl_absorpt_empirical_full_min 0.408
####################################################################### 
# 
# 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_vt_3_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859938'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_vt_3_200_00         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        175 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
# end Validation Reply Form
_audit_creation_date             2018-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.3(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.59 O32'
_chemical_formula_weight         2261.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144I
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'
I I -0.4742 1.8119 '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                   34.6969(9)
_cell_length_b                   16.5495(3)
_cell_length_c                   44.5379(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.304(3)
_cell_angle_gamma                90
_cell_volume                     23826.8(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19444
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.6170
_cell_measurement_theta_min      1.8930
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.707
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67658
_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    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9404
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0365
_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       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            74644
_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         26.733
_diffrn_reflns_theta_min         1.857
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD plate'
_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  33.00   1.00    6.00    --   19.40  43.00  30.00  103
  2  ω    -34.00 106.00   1.00    6.00    --   19.40  29.00  90.00  140
  3  ω    -46.00 -21.00   1.00    6.00    --   19.40  60.00 -60.00   25
  4  ω      9.00 109.00   1.00    6.00    --   19.40  14.00 -30.00  100
;
_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      0.0093099000
_diffrn_orient_matrix_UB_12      0.0325936000
_diffrn_orient_matrix_UB_13      0.0104808000
_diffrn_orient_matrix_UB_21      -0.0054073000
_diffrn_orient_matrix_UB_22      -0.0182985000
_diffrn_orient_matrix_UB_23      0.0123321000
_diffrn_orient_matrix_UB_31      0.0191154000
_diffrn_orient_matrix_UB_32      -0.0209473000
_diffrn_orient_matrix_UB_33      0.0055105000
_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                18918
_reflns_number_total             25189
_reflns_odcompleteness_completeness 89.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.71
_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         1.441
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.077
_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     1529
_refine_ls_number_reflns         25189
_refine_ls_number_restraints     1600
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.081
_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)+(0.0778P)²+73.9461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C104-C97 = C102-C97 = C103-C97
 1.54 with sigma of 0.02
 I2-I1 \\sim I4-I3 \\sim I6-I5
 with sigma of 0.002
 C11-C13 \\sim C11-C15 \\sim C13-C15 \\sim C16-C12 \\sim C16-C14 \\sim C12-C14
 with sigma of 0.004
 C10-C9 \\sim C10-C11 \\sim C10-C13 \\sim C10-C15 \\sim C10-C16 \\sim C10-C12
\\sim C10-C14
 with sigma of 0.002
 C44-C46 \\sim C44-C48 \\sim C46-C48 \\sim C43-C45 \\sim C43-C47 \\sim C45-C47
 with sigma of 0.004
 C42-C41 \\sim C42-C44 \\sim C42-C46 \\sim C42-C48 \\sim C42-C43 \\sim C42-C45
\\sim C42-C47
 with sigma of 0.002
 C74-C76 \\sim C74-C72 \\sim C76-C72 \\sim C73-C75 \\sim C73-C77 \\sim C75-C77
 with sigma of 0.004
 C71-C70 \\sim C71-C74 \\sim C71-C76 \\sim C71-C72 \\sim C71-C73 \\sim C71-C75
\\sim C71-C77
 with sigma of 0.002
 C37-C39 \\sim C37-C35 \\sim C39-C35 \\sim C40-C36 \\sim C40-C38 \\sim C36-C38
 with sigma of 0.004
 C34-C33 \\sim C34-C37 \\sim C34-C39 \\sim C34-C35 \\sim C34-C40 \\sim C34-C36
\\sim C34-C38
 with sigma of 0.002
 C52-C54 \\sim C52-C56 \\sim C54-C56 \\sim C55-C51 \\sim C55-C53 \\sim C51-C53
 with sigma of 0.004
 C50-C49 \\sim C50-C52 \\sim C50-C54 \\sim C50-C56 \\sim C50-C55 \\sim C50-C51
\\sim C50-C53
 with sigma of 0.002
 C68-C66 \\sim C68-C64 \\sim C66-C64 \\sim C65-C67 \\sim C65-C69 \\sim C67-C69
 with sigma of 0.004
 C63-C62 \\sim C63-C68 \\sim C63-C66 \\sim C63-C64 \\sim C63-C65 \\sim C63-C67
\\sim C63-C69
 with sigma of 0.002
 C94-C92 \\sim C94-C90 \\sim C92-C90 \\sim C93-C95 \\sim C93-C91 \\sim C95-C91
 with sigma of 0.004
 C89-C88 \\sim C89-C94 \\sim C89-C92 \\sim C89-C90 \\sim C89-C93 \\sim C89-C95
\\sim C89-C91
 with sigma of 0.002
 C3-C5 \\sim C3-C7 \\sim C5-C7 \\sim C6-C4 \\sim C6-C8 \\sim C4-C8
 with sigma of 0.004
 C2-C1 \\sim C2-C3 \\sim C2-C5 \\sim C2-C7 \\sim C2-C6 \\sim C2-C4 \\sim C2-C8
 with sigma of 0.002
 C29-C31 \\sim C29-C27 \\sim C31-C27 \\sim C30-C32 \\sim C30-C28 \\sim C32-C28
 with sigma of 0.004
 C26-C25 \\sim C26-C29 \\sim C26-C31 \\sim C26-C27 \\sim C26-C30 \\sim C26-C32
\\sim C26-C28
 with sigma of 0.002
 C96-C103 \\sim C96-C104 \\sim C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.04
 C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.004
 C97-C96 \\sim C97-C103 \\sim C97-C104 \\sim C97-C102
 with sigma of 0.002
 C100-C101 \\sim C100-C99 \\sim C101-C99
 with sigma of 0.004
 C98-C96 \\sim C98-C100 \\sim C98-C101 \\sim C98-C99
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
I1 \\sim I2 \\sim I3 \\sim I4 \\sim I5 \\sim I6: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004
C2 \\sim C3 \\sim C5 \\sim C7 \\sim C4 \\sim C6 \\sim C8: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C96 \\sim C97 \\sim C102 \\sim C103 \\sim C104 \\sim C98 \\sim C99 \\sim C100
\\sim C101: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C13 \\sim C12 \\sim C11 \\sim C16 \\sim C10 \\sim C14 \\sim C15: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C47 \\sim C48 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C76 \\sim C77 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C101 \\sim C98 \\sim C97 \\sim C104 \\sim C100 \\sim C103 \\sim C99 \\sim C102:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C95 \\sim C94 \\sim C93 \\sim C92 \\sim C91 \\sim C90 \\sim C89: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C18: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C34: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C51 \\sim C52 \\sim C50 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C28 \\sim C27 \\sim C26 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C87 \\sim C85 \\sim C86 \\sim C84: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C63: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 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
 C42, C44, C46, C48, C43, C45, C47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C71, C72, C74, C76, C73, C75, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, C19, C21, C23, C20, C22, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C34, C35, C37, C39, C36, C38, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C50, C52, C54, C56, C51, C53, C55
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C64, C66, C68, C65, C67, C69
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C89, C90, C92, C94, C91, C93, C95
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C26, C27, C29, C31, C28, C30, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C97, C102, C103, C104, C98, C99, C100, C101
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=FVAR(3)
 Sof(C98)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C100)=Sof(H10S)=Sof(H10T)=
 Sof(H10U)=Sof(C101)=Sof(H10V)=Sof(H10W)=Sof(H10X)=1-FVAR(4)
 Sof(C97)=Sof(C102)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C103)=Sof(H10M)=
 Sof(H10N)=Sof(H10O)=Sof(C104)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=FVAR(4)
 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(5)
 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(5)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(6)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(6)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(7)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(7)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(8)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(8)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(9)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(9)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(10)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(10)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=1-FVAR(11)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(11)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(12)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(12)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(13)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(13)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(14)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(14)
6.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), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C11(H11J,H11K,H11L), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), 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), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C102(H10J,H10K,H10L), C103(H10M,H10N,H10O), C104(H10P,H10Q,H10R), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), 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), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C99(H99A,H99B,H99C),
 C100(H10S,H10T,H10U), C101(H10V,H10W,H10X)
6.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C53(H53A,H53B,H53C)
;
_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 0.42509(2) 0.51874(3) 0.33639(2) 0.02772(12) Uani 1 1 d . . . . .
Cr2 Cr 0.50177(2) 0.38747(3) 0.34109(2) 0.03496(14) Uani 1 1 d . . . . .
Cr3 Cr 0.51858(2) 0.19112(3) 0.36205(2) 0.03560(14) Uani 1 1 d . . . . .
Cr4 Cr 0.46983(2) 0.05224(3) 0.39115(2) 0.03439(13) Uani 1 1 d . . . . .
Cr5 Cr 0.38728(2) 0.04892(3) 0.41481(2) 0.03088(13) Uani 1 1 d . . . . .
Cr6 Cr 0.31157(2) 0.18193(3) 0.40954(2) 0.03189(13) Uani 1 1 d . . . . .
Cr7 Cr 0.30234(2) 0.38231(3) 0.39682(2) 0.02973(12) Uani 1 1 d . . . . .
Cr8 Cr 0.34064(2) 0.51524(3) 0.35792(2) 0.02850(12) Uani 1 1 d . . . . .
F1 F 0.45981(6) 0.42808(11) 0.35494(4) 0.0321(4) Uani 1 1 d . . . . .
F2 F 0.48303(6) 0.28053(11) 0.34421(4) 0.0320(4) Uani 1 1 d . . . . .
F3 F 0.48538(6) 0.16121(11) 0.38619(4) 0.0314(4) Uani 1 1 d . . . . .
F4 F 0.41521(6) 0.08496(11) 0.38716(4) 0.0324(4) Uani 1 1 d . . . . .
F5 F 0.36746(6) 0.15600(11) 0.41591(4) 0.0311(4) Uani 1 1 d . . . . .
F6 F 0.31526(6) 0.27635(11) 0.38628(4) 0.0324(4) Uani 1 1 d . . . . .
F7 F 0.34600(5) 0.42391(11) 0.38533(4) 0.0299(4) Uani 1 1 d . . . . .
F8 F 0.37865(6) 0.46564(11) 0.34127(4) 0.0302(4) Uani 1 1 d . . . . .
O1 O 0.47035(8) 0.58042(15) 0.33209(7) 0.0421(6) Uani 1 1 d . . . . .
O2 O 0.52256(9) 0.49570(17) 0.33853(9) 0.0596(9) Uani 1 1 d . . . . .
O3 O 0.41087(8) 0.47140(16) 0.29334(6) 0.0397(6) Uani 1 1 d . . . . .
O4 O 0.46389(8) 0.39161(16) 0.29615(6) 0.0446(6) Uani 1 1 d . . . . .
O5 O 0.54446(9) 0.34790(17) 0.32592(8) 0.0561(8) Uani 1 1 d . . . . .
O6 O 0.55278(10) 0.21852(17) 0.33702(9) 0.0620(9) Uani 1 1 d . . . . .
O7 O 0.54098(9) 0.38452(16) 0.38571(7) 0.0555(8) Uani 1 1 d . . . . .
O8 O 0.55428(8) 0.25564(17) 0.39811(7) 0.0525(7) Uani 1 1 d . . . . .
O9 O 0.55700(10) 0.10223(18) 0.37908(10) 0.0673(10) Uani 1 1 d . . . . .
O10 O 0.52454(10) 0.01117(17) 0.39660(8) 0.0579(8) Uani 1 1 d . . . . .
O11 O 0.48497(11) 0.12406(17) 0.32607(7) 0.0543(8) Uani 1 1 d . . . . .
O12 O 0.45087(10) 0.03620(18) 0.34444(7) 0.0529(7) Uani 1 1 d . . . . .
O13 O 0.45550(10) -0.06004(15) 0.39435(8) 0.0579(8) Uani 1 1 d . . . . .
O14 O 0.40478(9) -0.06218(14) 0.41333(7) 0.0446(6) Uani 1 1 d . . . . .
O15 O 0.48969(8) 0.07228(17) 0.43731(6) 0.0445(6) Uani 1 1 d . . . . .
O16 O 0.43539(8) 0.07728(16) 0.45251(6) 0.0397(6) Uani 1 1 d . . . . .
O17 O 0.36046(9) 0.00921(16) 0.44372(7) 0.0455(6) Uani 1 1 d . . . . .
O18 O 0.30472(8) 0.08646(16) 0.43299(7) 0.0467(7) Uani 1 1 d . . . . .
O19 O 0.33803(8) 0.02257(15) 0.37714(6) 0.0421(6) Uani 1 1 d . . . . .
O20 O 0.29137(8) 0.12031(15) 0.36946(6) 0.0440(6) Uani 1 1 d . . . . .
O21 O 0.25427(8) 0.20820(16) 0.40281(7) 0.0453(6) Uani 1 1 d . . . . .
O22 O 0.25597(8) 0.34265(15) 0.40759(7) 0.0416(6) Uani 1 1 d . . . . .
O23 O 0.33104(8) 0.23948(15) 0.45098(6) 0.0387(6) Uani 1 1 d . . . . .
O24 O 0.33992(8) 0.36920(15) 0.44135(6) 0.0396(6) Uani 1 1 d . . . . .
O25 O 0.28931(9) 0.48968(15) 0.40882(7) 0.0444(6) Uani 1 1 d . . . . .
O26 O 0.30357(8) 0.57234(15) 0.37479(7) 0.0441(6) Uani 1 1 d . . . . .
O27 O 0.26341(7) 0.39504(16) 0.35270(6) 0.0411(6) Uani 1 1 d . . . . .
O28 O 0.29367(8) 0.46442(18) 0.32443(6) 0.0461(7) Uani 1 1 d . . . . .
O29 O 0.33371(8) 0.60636(15) 0.32867(6) 0.0397(6) Uani 1 1 d . . . . .
O30 O 0.38965(7) 0.60972(14) 0.31558(6) 0.0363(5) Uani 1 1 d . . . . .
O31 O 0.38668(7) 0.56034(14) 0.39402(6) 0.0334(5) Uani 1 1 d . . . . .
O32 O 0.44232(7) 0.55846(14) 0.38076(6) 0.0344(5) Uani 1 1 d . . . . .
C1 C 0.50664(11) 0.5644(2) 0.33502(9) 0.0393(8) Uani 1 1 d D . . . .
C2 C 0.53458(10) 0.6370(2) 0.33603(10) 0.0685(11) Uani 1 1 d D U . . .
C9 C 0.42938(11) 0.4235(2) 0.28152(8) 0.0373(8) Uani 1 1 d D . . . .
C10 C 0.40732(14) 0.4027(3) 0.24613(8) 0.0848(13) Uani 1 1 d D U . . .
C17 C 0.55988(12) 0.2810(2) 0.32507(9) 0.0411(8) Uani 1 1 d . . . . .
C18 C 0.58997(19) 0.2747(4) 0.30726(16) 0.0829(13) Uani 1 1 d . U . . .
C25 C 0.56072(10) 0.3290(2) 0.40387(8) 0.0405(8) Uani 1 1 d D . . . .
C26 C 0.59558(12) 0.3526(3) 0.43462(10) 0.0827(13) Uani 1 1 d D U . . .
C33 C 0.55436(12) 0.0357(2) 0.39089(9) 0.0418(9) Uani 1 1 d D . . . .
C34 C 0.59093(12) -0.0218(2) 0.39734(10) 0.0793(13) Uani 1 1 d D U . . .
C41 C 0.46025(12) 0.0672(2) 0.32283(8) 0.0424(9) Uani 1 1 d D . . . .
C42 C 0.44090(15) 0.0332(3) 0.28915(10) 0.0956(15) Uani 1 1 d D U . . .
C49 C 0.42810(13) -0.09482(19) 0.40131(9) 0.0412(9) Uani 1 1 d D . . . .
C50 C 0.42224(12) -0.18516(18) 0.39395(9) 0.0631(10) Uani 1 1 d D U . . .
C57 C 0.47226(12) 0.0915(2) 0.45639(8) 0.0364(8) Uani 1 1 d . . . . .
C58 C 0.49768(15) 0.1396(3) 0.48616(11) 0.0600(12) Uani 1 1 d . . . . .
C59 C 0.4837(2) 0.1225(4) 0.51384(11) 0.092(2) Uani 1 1 d . . . . .
H59A H 0.454084 0.134400 0.507289 0.138 Uiso 1 1 calc GR . . . .
H59B H 0.499254 0.156567 0.532257 0.138 Uiso 1 1 calc GR . . . .
H59C H 0.488589 0.065500 0.519960 0.138 Uiso 1 1 calc GR . . . .
C60 C 0.4889(2) 0.2277(3) 0.47501(16) 0.108(3) Uani 1 1 d . . . . .
H60A H 0.498198 0.237368 0.457034 0.161 Uiso 1 1 calc R . . . .
H60B H 0.459064 0.238068 0.467964 0.161 Uiso 1 1 calc R . . . .
H60C H 0.503651 0.263888 0.492904 0.161 Uiso 1 1 calc R . . . .
C61 C 0.54355(17) 0.1208(5) 0.49598(16) 0.105(2) Uani 1 1 d . . . . .
H61A H 0.552428 0.132044 0.477878 0.157 Uiso 1 1 calc R . . . .
H61B H 0.559375 0.154541 0.514425 0.157 Uiso 1 1 calc R . . . .
H61C H 0.548378 0.063671 0.501970 0.157 Uiso 1 1 calc R . . . .
C62 C 0.32681(12) 0.0272(2) 0.44611(9) 0.0403(8) Uani 1 1 d D . . . .
C63 C 0.31041(12) -0.0264(2) 0.46653(9) 0.0740(11) Uani 1 1 d D U . . .
C70 C 0.30441(12) 0.0558(2) 0.36173(8) 0.0397(8) Uani 1 1 d D . . . .
C71 C 0.27646(11) 0.0112(2) 0.33192(8) 0.0715(11) Uani 1 1 d D U . . .
C78 C 0.23884(11) 0.2752(2) 0.40507(9) 0.0391(8) Uani 1 1 d . . . . .
C79 C 0.19471(13) 0.2726(3) 0.40484(13) 0.0594(12) Uani 1 1 d . . . . .
C80 C 0.17953(16) 0.3572(3) 0.40826(18) 0.090(2) Uani 1 1 d . . . . .
H80A H 0.197548 0.380842 0.428717 0.135 Uiso 1 1 calc R . . . .
H80B H 0.180107 0.390989 0.390364 0.135 Uiso 1 1 calc R . . . .
H80C H 0.151156 0.354159 0.407904 0.135 Uiso 1 1 calc R . . . .
C81 C 0.1954(2) 0.2189(4) 0.43312(19) 0.104(2) Uani 1 1 d . . . . .
H81A H 0.212971 0.243923 0.453437 0.156 Uiso 1 1 calc R . . . .
H81B H 0.167255 0.212893 0.432934 0.156 Uiso 1 1 calc R . . . .
H81C H 0.206554 0.165631 0.431052 0.156 Uiso 1 1 calc R . . . .
C82 C 0.16755(15) 0.2338(4) 0.37338(16) 0.0887(19) Uani 1 1 d . . . . .
H82A H 0.177959 0.179502 0.371778 0.133 Uiso 1 1 calc R . . . .
H82B H 0.139104 0.229937 0.372804 0.133 Uiso 1 1 calc R . . . .
H82C H 0.168055 0.266766 0.355264 0.133 Uiso 1 1 calc R . . . .
C83 C 0.34363(11) 0.3097(2) 0.45982(8) 0.0368(8) Uani 1 1 d . . . . .
C84 C 0.36305(17) 0.3258(3) 0.49574(10) 0.0651(10) Uani 1 1 d . U . . .
C85 C 0.4010(2) 0.3771(4) 0.50277(13) 0.0932(16) Uani 1 1 d . U . . .
H85A H 0.393753 0.426676 0.489915 0.140 Uiso 1 1 calc R . . . .
H85B H 0.412088 0.390961 0.525729 0.140 Uiso 1 1 calc R . . . .
H85C H 0.421849 0.347075 0.497268 0.140 Uiso 1 1 calc R . . . .
C86 C 0.37260(19) 0.2486(4) 0.51500(11) 0.0791(14) Uani 1 1 d . U . . .
H86A H 0.347273 0.216540 0.509884 0.119 Uiso 1 1 calc R . . . .
H86B H 0.393257 0.217595 0.509593 0.119 Uiso 1 1 calc R . . . .
H86C H 0.383495 0.261481 0.538055 0.119 Uiso 1 1 calc R . . . .
C87 C 0.3303(2) 0.3739(4) 0.50411(13) 0.0861(14) Uani 1 1 d . U . . .
H87A H 0.305427 0.340746 0.499581 0.129 Uiso 1 1 calc R . . . .
H87B H 0.341384 0.388290 0.527018 0.129 Uiso 1 1 calc R . . . .
H87C H 0.323295 0.423202 0.491069 0.129 Uiso 1 1 calc R . . . .
C88 C 0.29002(11) 0.5578(2) 0.39665(10) 0.0406(8) Uani 1 1 d D . . . .
C89 C 0.27299(15) 0.6287(2) 0.40980(12) 0.0868(14) Uani 1 1 d D U . . .
C96 C 0.26548(16) 0.4220(4) 0.32727(12) 0.0915(15) Uani 1 1 d D U . . .
C105 C 0.35350(10) 0.62982(19) 0.31172(8) 0.0301(7) Uani 1 1 d . . . . .
C106 C 0.33085(12) 0.6853(2) 0.28351(8) 0.0388(8) Uani 1 1 d . . . . .
C107 C 0.30748(19) 0.6279(3) 0.25589(11) 0.0793(18) Uani 1 1 d . . . . .
H10A H 0.288317 0.594637 0.262215 0.119 Uiso 1 1 calc R . . . .
H10B H 0.291901 0.659429 0.236683 0.119 Uiso 1 1 calc R . . . .
H10C H 0.327286 0.592840 0.251094 0.119 Uiso 1 1 calc R . . . .
C108 C 0.36079(16) 0.7375(3) 0.27431(12) 0.0706(15) Uani 1 1 d . . . . .
H10D H 0.380682 0.702943 0.269430 0.106 Uiso 1 1 calc R . . . .
H10E H 0.345405 0.769855 0.255279 0.106 Uiso 1 1 calc R . . . .
H10F H 0.375601 0.773545 0.292267 0.106 Uiso 1 1 calc R . . . .
C109 C 0.29985(14) 0.7382(3) 0.29113(11) 0.0577(12) Uani 1 1 d . . . . .
H10G H 0.280652 0.704003 0.297045 0.086 Uiso 1 1 calc R . . . .
H10H H 0.314533 0.774190 0.309126 0.086 Uiso 1 1 calc R . . . .
H10I H 0.284337 0.770499 0.272138 0.086 Uiso 1 1 calc R . . . .
C110 C 0.42491(11) 0.55511(18) 0.40090(8) 0.0319(7) Uani 1 1 d . . . . .
C111 C 0.45159(13) 0.5379(2) 0.43591(9) 0.0469(10) Uani 1 1 d . . . . .
C112 C 0.49438(16) 0.5744(4) 0.44471(13) 0.086(2) Uani 1 1 d . . . . .
H11A H 0.510790 0.562304 0.467310 0.128 Uiso 1 1 calc R . . . .
H11B H 0.508016 0.551313 0.430883 0.128 Uiso 1 1 calc R . . . .
H11C H 0.491993 0.633034 0.441637 0.128 Uiso 1 1 calc R . . . .
C113 C 0.45464(16) 0.4452(3) 0.43767(12) 0.0653(14) Uani 1 1 d . . . . .
H11D H 0.426888 0.422102 0.431951 0.098 Uiso 1 1 calc R . . . .
H11E H 0.467210 0.425719 0.422559 0.098 Uiso 1 1 calc R . . . .
H11F H 0.471772 0.428789 0.459611 0.098 Uiso 1 1 calc R . . . .
C114 C 0.4307(2) 0.5673(4) 0.45885(11) 0.0854(19) Uani 1 1 d . . . . .
H11G H 0.403184 0.543056 0.452722 0.128 Uiso 1 1 calc R . . . .
H11H H 0.447510 0.551533 0.480957 0.128 Uiso 1 1 calc R . . . .
H11I H 0.428160 0.626328 0.457551 0.128 Uiso 1 1 calc R . . . .
C3 C 0.56926(19) 0.6142(5) 0.32392(19) 0.0699(15) Uani 0.690(10) 1 d D U P A 1
H3A H 0.586513 0.661762 0.324869 0.105 Uiso 0.690(10) 1 calc R . P A 1
H3B H 0.586281 0.571346 0.337543 0.105 Uiso 0.690(10) 1 calc R . P A 1
H3C H 0.557142 0.595098 0.301620 0.105 Uiso 0.690(10) 1 calc R . P A 1
C5 C 0.5527(2) 0.6579(5) 0.37214(13) 0.0720(16) Uani 0.690(10) 1 d D U P A 1
H5A H 0.530234 0.672245 0.379549 0.108 Uiso 0.690(10) 1 calc R . P A 1
H5B H 0.567698 0.611021 0.384309 0.108 Uiso 0.690(10) 1 calc R . P A 1
H5C H 0.571742 0.703656 0.375573 0.108 Uiso 0.690(10) 1 calc R . P A 1
C7 C 0.5098(2) 0.7093(4) 0.3171(2) 0.0806(16) Uani 0.690(10) 1 d D U P A 1
H7A H 0.487815 0.722979 0.325134 0.121 Uiso 0.690(10) 1 calc R . P A 1
H7B H 0.528270 0.755828 0.319853 0.121 Uiso 0.690(10) 1 calc R . P A 1
H7C H 0.497515 0.695377 0.294170 0.121 Uiso 0.690(10) 1 calc R . P A 1
C11 C 0.4328(2) 0.3483(4) 0.23295(16) 0.0880(16) Uani 0.759(6) 1 d D U P B 1
H11J H 0.417113 0.336847 0.210157 0.132 Uiso 0.759(6) 1 calc R . P B 1
H11K H 0.458731 0.375438 0.235090 0.132 Uiso 0.759(6) 1 calc R . P B 1
H11L H 0.438851 0.297505 0.245093 0.132 Uiso 0.759(6) 1 calc R . P B 1
C13 C 0.3964(2) 0.4798(4) 0.22625(16) 0.0939(17) Uani 0.759(6) 1 d D U P B 1
H13A H 0.379961 0.515013 0.234676 0.141 Uiso 0.759(6) 1 calc R . P B 1
H13B H 0.421819 0.507749 0.227528 0.141 Uiso 0.759(6) 1 calc R . P B 1
H13C H 0.380285 0.466285 0.203733 0.141 Uiso 0.759(6) 1 calc R . P B 1
C15 C 0.3674(2) 0.3594(5) 0.24339(18) 0.0965(16) Uani 0.759(6) 1 d D U P B 1
H15A H 0.350951 0.394296 0.251868 0.145 Uiso 0.759(6) 1 calc R . P B 1
H15B H 0.351628 0.347037 0.220715 0.145 Uiso 0.759(6) 1 calc R . P B 1
H15C H 0.374103 0.309108 0.255823 0.145 Uiso 0.759(6) 1 calc R . P B 1
C19 C 0.6203(3) 0.2089(6) 0.3197(3) 0.0894(16) Uani 0.687(6) 1 d . U P C 1
H19A H 0.638822 0.207251 0.307599 0.134 Uiso 0.687(6) 1 calc R . P C 1
H19B H 0.636447 0.218356 0.342579 0.134 Uiso 0.687(6) 1 calc R . P C 1
H19C H 0.605625 0.157196 0.317297 0.134 Uiso 0.687(6) 1 calc R . P C 1
C21 C 0.6104(3) 0.3570(6) 0.3068(3) 0.0890(16) Uani 0.687(6) 1 d . U P C 1
H21A H 0.588946 0.398304 0.298350 0.133 Uiso 0.687(6) 1 calc R . P C 1
H21B H 0.628428 0.371436 0.328767 0.133 Uiso 0.687(6) 1 calc R . P C 1
H21C H 0.626852 0.353552 0.293027 0.133 Uiso 0.687(6) 1 calc R . P C 1
C23 C 0.5615(3) 0.2575(7) 0.2715(2) 0.0929(17) Uani 0.687(6) 1 d . U P C 1
H23A H 0.541523 0.301643 0.263586 0.139 Uiso 0.687(6) 1 calc R . P C 1
H23B H 0.578412 0.253312 0.258160 0.139 Uiso 0.687(6) 1 calc R . P C 1
H23C H 0.546561 0.206577 0.270478 0.139 Uiso 0.687(6) 1 calc R . P C 1
C27 C 0.5806(3) 0.3461(7) 0.46239(19) 0.0895(16) Uani 0.470(6) 1 d D U P D 1
H27A H 0.556906 0.382271 0.458632 0.134 Uiso 0.470(6) 1 calc R . P D 1
H27B H 0.572138 0.290317 0.464117 0.134 Uiso 0.470(6) 1 calc R . P D 1
H27C H 0.602919 0.361504 0.482436 0.134 Uiso 0.470(6) 1 calc R . P D 1
C29 C 0.6085(3) 0.4388(4) 0.4319(3) 0.0910(18) Uani 0.470(6) 1 d D U P D 1
H29A H 0.618237 0.442960 0.413840 0.137 Uiso 0.470(6) 1 calc R . P D 1
H29B H 0.584802 0.474867 0.428074 0.137 Uiso 0.470(6) 1 calc R . P D 1
H29C H 0.630838 0.454338 0.451897 0.137 Uiso 0.470(6) 1 calc R . P D 1
C31 C 0.6321(2) 0.2971(6) 0.4402(3) 0.0907(17) Uani 0.470(6) 1 d D U P D 1
H31A H 0.641683 0.301554 0.422109 0.136 Uiso 0.470(6) 1 calc R . P D 1
H31B H 0.654518 0.312370 0.460212 0.136 Uiso 0.470(6) 1 calc R . P D 1
H31C H 0.623737 0.241183 0.441894 0.136 Uiso 0.470(6) 1 calc R . P D 1
C35 C 0.5776(4) -0.0773(8) 0.3679(2) 0.087(2) Uani 0.427(13) 1 d D U P E 1
H35A H 0.551480 -0.103838 0.365851 0.130 Uiso 0.427(13) 1 calc R . P E 1
H35B H 0.573747 -0.045366 0.348535 0.130 Uiso 0.427(13) 1 calc R . P E 1
H35C H 0.598937 -0.118300 0.370576 0.130 Uiso 0.427(13) 1 calc R . P E 1
C37 C 0.5947(4) -0.0689(8) 0.4278(3) 0.086(2) Uani 0.427(13) 1 d D U P E 1
H37A H 0.568378 -0.095635 0.424743 0.130 Uiso 0.427(13) 1 calc R . P E 1
H37B H 0.616551 -0.109726 0.431960 0.130 Uiso 0.427(13) 1 calc R . P E 1
H37C H 0.601726 -0.031750 0.446088 0.130 Uiso 0.427(13) 1 calc R . P E 1
C39 C 0.6316(2) 0.0206(7) 0.4013(4) 0.085(2) Uani 0.427(13) 1 d D U P E 1
H39A H 0.639576 0.055853 0.420234 0.128 Uiso 0.427(13) 1 calc R . P E 1
H39B H 0.653204 -0.019924 0.404081 0.128 Uiso 0.427(13) 1 calc R . P E 1
H39C H 0.628014 0.053011 0.382039 0.128 Uiso 0.427(13) 1 calc R . P E 1
C44 C 0.4099(3) -0.0334(5) 0.2860(2) 0.1014(19) Uani 0.652(7) 1 d D U P F 1
H44A H 0.398663 -0.052371 0.263665 0.152 Uiso 0.652(7) 1 calc R . P F 1
H44B H 0.423468 -0.078307 0.300251 0.152 Uiso 0.652(7) 1 calc R . P F 1
H44C H 0.387283 -0.012561 0.292131 0.152 Uiso 0.652(7) 1 calc R . P F 1
C46 C 0.4743(2) 0.0021(6) 0.2778(2) 0.0998(19) Uani 0.652(7) 1 d D U P F 1
H46A H 0.494500 0.045038 0.279778 0.150 Uiso 0.652(7) 1 calc R . P F 1
H46B H 0.488170 -0.044196 0.291047 0.150 Uiso 0.652(7) 1 calc R . P F 1
H46C H 0.461801 -0.014739 0.255211 0.150 Uiso 0.652(7) 1 calc R . P F 1
C48 C 0.4189(3) 0.1022(5) 0.26728(19) 0.104(2) Uani 0.652(7) 1 d D U P F 1
H48A H 0.438661 0.145982 0.269003 0.157 Uiso 0.652(7) 1 calc R . P F 1
H48B H 0.407441 0.083108 0.244940 0.157 Uiso 0.652(7) 1 calc R . P F 1
H48C H 0.396522 0.122223 0.273741 0.157 Uiso 0.652(7) 1 calc R . P F 1
C52 C 0.4112(2) -0.2272(4) 0.42036(16) 0.0628(14) Uani 0.631(7) 1 d D U P G 1
H52A H 0.434617 -0.223624 0.440872 0.094 Uiso 0.631(7) 1 calc R . P G 1
H52B H 0.386997 -0.200735 0.422477 0.094 Uiso 0.631(7) 1 calc R . P G 1
H52C H 0.404749 -0.284103 0.414639 0.094 Uiso 0.631(7) 1 calc R . P G 1
C54 C 0.46099(19) -0.2233(4) 0.3914(2) 0.0681(14) Uani 0.631(7) 1 d D U P G 1
H54A H 0.483865 -0.219287 0.412234 0.102 Uiso 0.631(7) 1 calc R . P G 1
H54B H 0.455609 -0.280336 0.385372 0.102 Uiso 0.631(7) 1 calc R . P G 1
H54C H 0.468375 -0.194883 0.374949 0.102 Uiso 0.631(7) 1 calc R . P G 1
C56 C 0.3859(2) -0.1904(4) 0.36186(14) 0.0773(16) Uani 0.631(7) 1 d D U P G 1
H56A H 0.361405 -0.165526 0.364090 0.116 Uiso 0.631(7) 1 calc R . P G 1
H56B H 0.392813 -0.161713 0.345242 0.116 Uiso 0.631(7) 1 calc R . P G 1
H56C H 0.380047 -0.247166 0.355664 0.116 Uiso 0.631(7) 1 calc R . P G 1
C64 C 0.27017(18) -0.0635(4) 0.44405(16) 0.0871(16) Uani 0.793(7) 1 d D U P H 1
H64A H 0.250646 -0.020385 0.433353 0.131 Uiso 0.793(7) 1 calc R . P H 1
H64B H 0.275662 -0.096593 0.427801 0.131 Uiso 0.793(7) 1 calc R . P H 1
H64C H 0.258264 -0.097414 0.456515 0.131 Uiso 0.793(7) 1 calc R . P H 1
C66 C 0.3021(2) 0.0272(4) 0.49128(15) 0.0788(14) Uani 0.793(7) 1 d D U P H 1
H66A H 0.282203 0.069405 0.480160 0.118 Uiso 0.793(7) 1 calc R . P H 1
H66B H 0.290719 -0.005528 0.504425 0.118 Uiso 0.793(7) 1 calc R . P H 1
H66C H 0.328011 0.052357 0.505190 0.118 Uiso 0.793(7) 1 calc R . P H 1
C68 C 0.34125(19) -0.0922(4) 0.48344(17) 0.0806(15) Uani 0.793(7) 1 d D U P H 1
H68A H 0.366979 -0.067353 0.497818 0.121 Uiso 0.793(7) 1 calc R . P H 1
H68B H 0.329629 -0.126221 0.496062 0.121 Uiso 0.793(7) 1 calc R . P H 1
H68C H 0.347027 -0.125399 0.467348 0.121 Uiso 0.793(7) 1 calc R . P H 1
C72 C 0.2446(4) -0.0347(9) 0.3414(3) 0.0798(17) Uani 0.325(10) 1 d D U P I 1
H72A H 0.231807 0.002015 0.352274 0.120 Uiso 0.325(10) 1 calc R . P I 1
H72B H 0.223291 -0.056619 0.321968 0.120 Uiso 0.325(10) 1 calc R . P I 1
H72C H 0.258231 -0.079099 0.355903 0.120 Uiso 0.325(10) 1 calc R . P I 1
C74 C 0.2964(4) -0.0456(8) 0.3150(3) 0.0744(19) Uani 0.325(10) 1 d D U P I 1
H74A H 0.316875 -0.015924 0.308923 0.112 Uiso 0.325(10) 1 calc R . P I 1
H74B H 0.309994 -0.089998 0.329527 0.112 Uiso 0.325(10) 1 calc R . P I 1
H74C H 0.275055 -0.067517 0.295591 0.112 Uiso 0.325(10) 1 calc R . P I 1
C76 C 0.2549(5) 0.0795(6) 0.3091(3) 0.075(2) Uani 0.325(10) 1 d D U P I 1
H76A H 0.242061 0.116311 0.319954 0.113 Uiso 0.325(10) 1 calc R . P I 1
H76B H 0.275274 0.109223 0.302839 0.113 Uiso 0.325(10) 1 calc R . P I 1
H76C H 0.233630 0.057033 0.289846 0.113 Uiso 0.325(10) 1 calc R . P I 1
C90 C 0.3092(2) 0.6579(5) 0.4391(2) 0.0988(19) Uani 0.628(8) 1 d D U P J 1
H90A H 0.331947 0.674580 0.432482 0.148 Uiso 0.628(8) 1 calc R . P J 1
H90B H 0.300284 0.703883 0.448906 0.148 Uiso 0.628(8) 1 calc R . P J 1
H90C H 0.318472 0.613975 0.454904 0.148 Uiso 0.628(8) 1 calc R . P J 1
C92 C 0.2374(2) 0.6026(5) 0.4200(3) 0.0920(17) Uani 0.628(8) 1 d D U P J 1
H92A H 0.246795 0.559348 0.436007 0.138 Uiso 0.628(8) 1 calc R . P J 1
H92B H 0.228084 0.648793 0.429293 0.138 Uiso 0.628(8) 1 calc R . P J 1
H92C H 0.214472 0.582861 0.401082 0.138 Uiso 0.628(8) 1 calc R . P J 1
C94 C 0.2589(3) 0.6959(4) 0.3848(2) 0.0957(18) Uani 0.628(8) 1 d D U P J 1
H94A H 0.282062 0.712217 0.378472 0.144 Uiso 0.628(8) 1 calc R . P J 1
H94B H 0.236064 0.676481 0.365847 0.144 Uiso 0.628(8) 1 calc R . P J 1
H94C H 0.249676 0.742413 0.394057 0.144 Uiso 0.628(8) 1 calc R . P J 1
C97 C 0.2315(2) 0.4015(5) 0.29504(15) 0.1038(16) Uani 0.567(6) 1 d D U P K 1
C102 C 0.2129(3) 0.4815(6) 0.2790(3) 0.1108(19) Uani 0.567(6) 1 d D U P K 1
H10J H 0.190931 0.470517 0.258150 0.166 Uiso 0.567(6) 1 calc R . P K 1
H10K H 0.201415 0.510949 0.292858 0.166 Uiso 0.567(6) 1 calc R . P K 1
H10L H 0.234563 0.514117 0.275578 0.166 Uiso 0.567(6) 1 calc R . P K 1
C103 C 0.1969(3) 0.3502(7) 0.2989(3) 0.1083(18) Uani 0.567(6) 1 d D U P K 1
H10M H 0.176005 0.338823 0.277591 0.162 Uiso 0.567(6) 1 calc R . P K 1
H10N H 0.208489 0.299169 0.309547 0.162 Uiso 0.567(6) 1 calc R . P K 1
H10O H 0.184114 0.379531 0.311943 0.162 Uiso 0.567(6) 1 calc R . P K 1
C104 C 0.2501(3) 0.3571(7) 0.2734(2) 0.1128(18) Uani 0.567(6) 1 d D U P K 1
H10P H 0.228227 0.344164 0.252822 0.169 Uiso 0.567(6) 1 calc R . P K 1
H10Q H 0.270851 0.391655 0.269646 0.169 Uiso 0.567(6) 1 calc R . P K 1
H10R H 0.263293 0.307081 0.284042 0.169 Uiso 0.567(6) 1 calc R . P K 1
C4 C 0.5749(3) 0.6005(9) 0.3353(4) 0.0682(19) Uani 0.310(10) 1 d D U P A 2
H4A H 0.568506 0.562605 0.317197 0.102 Uiso 0.310(10) 1 calc R . P A 2
H4B H 0.592644 0.643840 0.332573 0.102 Uiso 0.310(10) 1 calc R . P A 2
H4C H 0.589308 0.571877 0.355508 0.102 Uiso 0.310(10) 1 calc R . P A 2
C6 C 0.5437(5) 0.6966(8) 0.3641(3) 0.0751(17) Uani 0.310(10) 1 d D U P A 2
H6A H 0.561734 0.739719 0.361778 0.113 Uiso 0.310(10) 1 calc R . P A 2
H6B H 0.517646 0.720062 0.363921 0.113 Uiso 0.310(10) 1 calc R . P A 2
H6C H 0.557381 0.668132 0.384495 0.113 Uiso 0.310(10) 1 calc R . P A 2
C8 C 0.5106(4) 0.6785(9) 0.3038(2) 0.076(2) Uani 0.310(10) 1 d D U P A 2
H8A H 0.505085 0.639381 0.286226 0.114 Uiso 0.310(10) 1 calc R . P A 2
H8B H 0.484285 0.699222 0.304187 0.114 Uiso 0.310(10) 1 calc R . P A 2
H8C H 0.526991 0.723357 0.300465 0.114 Uiso 0.310(10) 1 calc R . P A 2
C12 C 0.4356(5) 0.4460(11) 0.2321(4) 0.0906(18) Uani 0.241(6) 1 d D U P B 2
H12A H 0.464194 0.428243 0.243297 0.136 Uiso 0.241(6) 1 calc R . P B 2
H12B H 0.427089 0.433084 0.209075 0.136 Uiso 0.241(6) 1 calc R . P B 2
H12C H 0.433700 0.504421 0.234725 0.136 Uiso 0.241(6) 1 calc R . P B 2
C14 C 0.3631(3) 0.4306(11) 0.2285(4) 0.0919(19) Uani 0.241(6) 1 d D U P B 2
H14A H 0.353595 0.412177 0.206078 0.138 Uiso 0.241(6) 1 calc R . P B 2
H14B H 0.345157 0.407896 0.239060 0.138 Uiso 0.241(6) 1 calc R . P B 2
H14C H 0.361930 0.489727 0.229032 0.138 Uiso 0.241(6) 1 calc R . P B 2
C16 C 0.4100(6) 0.3121(4) 0.2413(5) 0.0915(19) Uani 0.241(6) 1 d D U P B 2
H16A H 0.438442 0.293804 0.252634 0.137 Uiso 0.241(6) 1 calc R . P B 2
H16B H 0.391426 0.283843 0.249953 0.137 Uiso 0.241(6) 1 calc R . P B 2
H16C H 0.401725 0.300381 0.218263 0.137 Uiso 0.241(6) 1 calc R . P B 2
C20 C 0.6343(6) 0.2929(14) 0.3365(5) 0.0903(19) Uani 0.313(6) 1 d . U P C 2
H20A H 0.638806 0.252834 0.353620 0.135 Uiso 0.313(6) 1 calc R . P C 2
H20B H 0.656721 0.289520 0.328093 0.135 Uiso 0.313(6) 1 calc R . P C 2
H20C H 0.633721 0.347129 0.345125 0.135 Uiso 0.313(6) 1 calc R . P C 2
C22 C 0.5839(7) 0.3317(14) 0.2832(6) 0.0886(18) Uani 0.313(6) 1 d . U P C 2
H22A H 0.580224 0.385127 0.291265 0.133 Uiso 0.313(6) 1 calc R . P C 2
H22B H 0.608098 0.332696 0.276743 0.133 Uiso 0.313(6) 1 calc R . P C 2
H22C H 0.559245 0.317677 0.264564 0.133 Uiso 0.313(6) 1 calc R . P C 2
C24 C 0.5962(7) 0.1898(13) 0.2991(6) 0.0881(18) Uani 0.313(6) 1 d . U P C 2
H24A H 0.600097 0.155103 0.317781 0.132 Uiso 0.313(6) 1 calc R . P C 2
H24B H 0.571829 0.171687 0.280932 0.132 Uiso 0.313(6) 1 calc R . P C 2
H24C H 0.620682 0.186706 0.293111 0.132 Uiso 0.313(6) 1 calc R . P C 2
C28 C 0.5784(3) 0.4072(6) 0.4539(2) 0.0905(17) Uani 0.530(6) 1 d D U P D 2
H28A H 0.557128 0.378266 0.459290 0.136 Uiso 0.530(6) 1 calc R . P D 2
H28B H 0.600782 0.423483 0.473859 0.136 Uiso 0.530(6) 1 calc R . P D 2
H28C H 0.566246 0.455393 0.441233 0.136 Uiso 0.530(6) 1 calc R . P D 2
C30 C 0.6284(2) 0.3970(6) 0.4263(2) 0.0912(16) Uani 0.530(6) 1 d D U P D 2
H30A H 0.639469 0.361371 0.413783 0.137 Uiso 0.530(6) 1 calc R . P D 2
H30B H 0.616300 0.445107 0.413567 0.137 Uiso 0.530(6) 1 calc R . P D 2
H30C H 0.650836 0.413196 0.446193 0.137 Uiso 0.530(6) 1 calc R . P D 2
C32 C 0.6142(3) 0.2783(5) 0.4543(2) 0.0915(18) Uani 0.530(6) 1 d D U P D 2
H32A H 0.592826 0.249628 0.459671 0.137 Uiso 0.530(6) 1 calc R . P D 2
H32B H 0.625236 0.242609 0.441809 0.137 Uiso 0.530(6) 1 calc R . P D 2
H32C H 0.636589 0.294463 0.474210 0.137 Uiso 0.530(6) 1 calc R . P D 2
C36 C 0.5867(3) -0.0970(5) 0.4157(3) 0.0857(19) Uani 0.573(13) 1 d D U P E 2
H36A H 0.561829 -0.126963 0.402782 0.129 Uiso 0.573(13) 1 calc R . P E 2
H36B H 0.611077 -0.131424 0.419990 0.129 Uiso 0.573(13) 1 calc R . P E 2
H36C H 0.584402 -0.080899 0.436184 0.129 Uiso 0.573(13) 1 calc R . P E 2
C38 C 0.6294(2) 0.0265(5) 0.4168(3) 0.087(2) Uani 0.573(13) 1 d D U P E 2
H38A H 0.631518 0.074424 0.404582 0.130 Uiso 0.573(13) 1 calc R . P E 2
H38B H 0.627384 0.043294 0.437298 0.130 Uiso 0.573(13) 1 calc R . P E 2
H38C H 0.654059 -0.007230 0.421104 0.130 Uiso 0.573(13) 1 calc R . P E 2
C40 C 0.5922(4) -0.0446(7) 0.36447(16) 0.0877(19) Uani 0.573(13) 1 d D U P E 2
H40A H 0.594909 0.004387 0.353063 0.132 Uiso 0.573(13) 1 calc R . P E 2
H40B H 0.615858 -0.080221 0.367449 0.132 Uiso 0.573(13) 1 calc R . P E 2
H40C H 0.566554 -0.072753 0.351814 0.132 Uiso 0.573(13) 1 calc R . P E 2
C43 C 0.3955(2) 0.0158(10) 0.2816(3) 0.102(2) Uani 0.348(7) 1 d D U P F 2
H43A H 0.392133 -0.011882 0.299894 0.152 Uiso 0.348(7) 1 calc R . P F 2
H43B H 0.380063 0.066699 0.277458 0.152 Uiso 0.348(7) 1 calc R . P F 2
H43C H 0.385023 -0.018725 0.262413 0.152 Uiso 0.348(7) 1 calc R . P F 2
C45 C 0.4638(4) -0.0466(6) 0.2942(3) 0.100(2) Uani 0.348(7) 1 d D U P F 2
H45A H 0.460901 -0.074882 0.312581 0.150 Uiso 0.348(7) 1 calc R . P F 2
H45B H 0.452081 -0.079902 0.274776 0.150 Uiso 0.348(7) 1 calc R . P F 2
H45C H 0.493119 -0.036582 0.298425 0.150 Uiso 0.348(7) 1 calc R . P F 2
C47 C 0.4457(5) 0.0758(9) 0.2607(2) 0.102(2) Uani 0.348(7) 1 d D U P F 2
H47A H 0.431199 0.045154 0.240987 0.153 Uiso 0.348(7) 1 calc R . P F 2
H47B H 0.433869 0.130166 0.258757 0.153 Uiso 0.348(7) 1 calc R . P F 2
H47C H 0.475119 0.079626 0.263947 0.153 Uiso 0.348(7) 1 calc R . P F 2
C51 C 0.3893(3) -0.2251(6) 0.4042(3) 0.0705(15) Uani 0.369(7) 1 d D U P G 2
H51A H 0.387438 -0.282667 0.398630 0.106 Uiso 0.369(7) 1 calc R . P G 2
H51B H 0.396749 -0.219097 0.427485 0.106 Uiso 0.369(7) 1 calc R . P G 2
H51C H 0.362471 -0.199246 0.392929 0.106 Uiso 0.369(7) 1 calc R . P G 2
C53 C 0.4638(2) -0.2284(6) 0.4093(3) 0.0675(19) Uani 0.369(7) 1 d D U P G 2
H53A H 0.485508 -0.196933 0.405568 0.101 Uiso 0.369(7) 1 calc GR . P G 2
H53B H 0.462116 -0.282136 0.399642 0.101 Uiso 0.369(7) 1 calc GR . P G 2
H53C H 0.470238 -0.233963 0.432534 0.101 Uiso 0.369(7) 1 calc GR . P G 2
C55 C 0.4091(4) -0.1864(7) 0.35723(12) 0.0714(16) Uani 0.369(7) 1 d D U P G 2
H55A H 0.430563 -0.160534 0.351052 0.107 Uiso 0.369(7) 1 calc R . P G 2
H55B H 0.405394 -0.242392 0.349604 0.107 Uiso 0.369(7) 1 calc R . P G 2
H55C H 0.383022 -0.156893 0.347528 0.107 Uiso 0.369(7) 1 calc R . P G 2
C65 C 0.26344(17) -0.0215(13) 0.4544(5) 0.0793(18) Uani 0.207(7) 1 d D U P H 2
H65A H 0.251950 -0.039459 0.431872 0.119 Uiso 0.207(7) 1 calc R . P H 2
H65B H 0.253103 -0.056410 0.467564 0.119 Uiso 0.207(7) 1 calc R . P H 2
H65C H 0.255011 0.034393 0.455827 0.119 Uiso 0.207(7) 1 calc R . P H 2
C67 C 0.3288(6) 0.0012(13) 0.5014(2) 0.0802(18) Uani 0.207(7) 1 d D U P H 2
H67A H 0.359045 -0.002198 0.509005 0.120 Uiso 0.207(7) 1 calc R . P H 2
H67B H 0.320574 0.057201 0.503044 0.120 Uiso 0.207(7) 1 calc R . P H 2
H67C H 0.318666 -0.033602 0.514781 0.120 Uiso 0.207(7) 1 calc R . P H 2
C69 C 0.3240(7) -0.1124(5) 0.4634(6) 0.0800(18) Uani 0.207(7) 1 d D U P H 2
H69A H 0.354250 -0.114918 0.471314 0.120 Uiso 0.207(7) 1 calc R . P H 2
H69B H 0.313736 -0.148856 0.476199 0.120 Uiso 0.207(7) 1 calc R . P H 2
H69C H 0.312674 -0.128924 0.440746 0.120 Uiso 0.207(7) 1 calc R . P H 2
C73 C 0.2641(3) -0.0672(4) 0.34381(17) 0.0835(18) Uani 0.675(10) 1 d D U P I 2
H73A H 0.289046 -0.097120 0.356654 0.125 Uiso 0.675(10) 1 calc R . P I 2
H73B H 0.247745 -0.055048 0.357133 0.125 Uiso 0.675(10) 1 calc R . P I 2
H73C H 0.247603 -0.100106 0.325300 0.125 Uiso 0.675(10) 1 calc R . P I 2
C75 C 0.3020(2) -0.0085(5) 0.31146(16) 0.0731(16) Uani 0.675(10) 1 d D U P I 2
H75A H 0.326795 -0.038687 0.324442 0.110 Uiso 0.675(10) 1 calc R . P I 2
H75B H 0.285521 -0.041344 0.292942 0.110 Uiso 0.675(10) 1 calc R . P I 2
H75C H 0.310282 0.041741 0.303822 0.110 Uiso 0.675(10) 1 calc R . P I 2
C77 C 0.2381(2) 0.0579(5) 0.31200(16) 0.0797(17) Uani 0.675(10) 1 d D U P I 2
H77A H 0.221700 0.070484 0.325297 0.120 Uiso 0.675(10) 1 calc R . P I 2
H77B H 0.246224 0.108277 0.304362 0.120 Uiso 0.675(10) 1 calc R . P I 2
H77C H 0.221463 0.025192 0.293483 0.120 Uiso 0.675(10) 1 calc R . P I 2
C91 C 0.2886(5) 0.6259(8) 0.44647(16) 0.0967(19) Uani 0.372(8) 1 d D U P J 2
H91A H 0.282275 0.573023 0.453447 0.145 Uiso 0.372(8) 1 calc R . P J 2
H91B H 0.318601 0.634564 0.455183 0.145 Uiso 0.372(8) 1 calc R . P J 2
H91C H 0.275016 0.668341 0.454373 0.145 Uiso 0.372(8) 1 calc R . P J 2
C93 C 0.22654(19) 0.6131(8) 0.3959(4) 0.094(2) Uani 0.372(8) 1 d D U P J 2
H93A H 0.216775 0.614958 0.372302 0.142 Uiso 0.372(8) 1 calc R . P J 2
H93B H 0.220718 0.559668 0.402758 0.142 Uiso 0.372(8) 1 calc R . P J 2
H93C H 0.212263 0.654537 0.403645 0.142 Uiso 0.372(8) 1 calc R . P J 2
C95 C 0.2826(5) 0.7105(5) 0.3986(3) 0.0936(19) Uani 0.372(8) 1 d D U P J 2
H95A H 0.272437 0.711690 0.374956 0.140 Uiso 0.372(8) 1 calc R . P J 2
H95B H 0.268996 0.753205 0.406338 0.140 Uiso 0.372(8) 1 calc R . P J 2
H95C H 0.312581 0.719427 0.407148 0.140 Uiso 0.372(8) 1 calc R . P J 2
C98 C 0.2234(3) 0.4102(6) 0.29859(18) 0.1041(16) Uani 0.433(6) 1 d D U P K 2
C99 C 0.1906(4) 0.4626(9) 0.3062(3) 0.1104(18) Uani 0.433(6) 1 d D U P K 2
H99A H 0.163695 0.456858 0.288746 0.166 Uiso 0.433(6) 1 calc R . P K 2
H99B H 0.188520 0.444230 0.326504 0.166 Uiso 0.433(6) 1 calc R . P K 2
H99C H 0.199128 0.519392 0.308251 0.166 Uiso 0.433(6) 1 calc R . P K 2
C100 C 0.2151(4) 0.3176(8) 0.2997(3) 0.110(2) Uani 0.433(6) 1 d D U P K 2
H10S H 0.188970 0.303836 0.282326 0.164 Uiso 0.433(6) 1 calc R . P K 2
H10T H 0.237731 0.287212 0.296789 0.164 Uiso 0.433(6) 1 calc R . P K 2
H10U H 0.213297 0.303842 0.320506 0.164 Uiso 0.433(6) 1 calc R . P K 2
C101 C 0.2281(4) 0.4358(9) 0.2663(3) 0.1073(18) Uani 0.433(6) 1 d D U P K 2
H10V H 0.201676 0.428292 0.248431 0.161 Uiso 0.433(6) 1 calc R . P K 2
H10W H 0.236274 0.492758 0.267536 0.161 Uiso 0.433(6) 1 calc R . P K 2
H10X H 0.249359 0.402370 0.262704 0.161 Uiso 0.433(6) 1 calc R . P K 2
I1 I 0.37270(9) 0.2099(2) 0.33491(7) 0.0884(10) Uani 0.1586(13) 1 d D U P L 1
I2 I 0.32307(18) 0.2950(2) 0.28749(10) 0.1574(18) Uani 0.1586(13) 1 d D U P L 1
I3 I 0.39179(12) 0.2538(3) 0.33098(11) 0.0908(13) Uani 0.1107(12) 1 d D U P M 2
I4 I 0.31170(13) 0.2475(4) 0.30311(14) 0.1137(15) Uani 0.1107(12) 1 d D U P M 2
I5 I 0.3538(6) 0.2505(12) 0.3386(4) 0.0968(18) Uani 0.0282(8) 1 d D U P N 3
I6 I 0.3785(5) 0.2318(10) 0.2905(4) 0.097(3) Uani 0.0282(8) 1 d D U P N 3


_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 1.9137(18) . ?
Cr1 F8 1.9157(19) . ?
Cr1 O1 1.940(2) . ?
Cr1 O3 1.961(2) . ?
Cr1 O30 1.952(2) . ?
Cr1 O32 1.959(2) . ?
Cr2 F1 1.8985(19) . ?
Cr2 F2 1.9078(19) . ?
Cr2 O2 1.950(3) . ?
Cr2 O4 1.956(3) . ?
Cr2 O5 1.951(3) . ?
Cr2 O7 1.959(3) . ?
Cr3 F2 1.9052(19) . ?
Cr3 F3 1.9049(19) . ?
Cr3 O6 1.954(3) . ?
Cr3 O8 1.951(3) . ?
Cr3 O9 1.945(3) . ?
Cr3 O11 1.950(3) . ?
Cr4 F3 1.9182(19) . ?
Cr4 F4 1.916(2) . ?
Cr4 O10 1.947(3) . ?
Cr4 O12 1.959(3) . ?
Cr4 O13 1.942(3) . ?
Cr4 O15 1.945(3) . ?
Cr5 F4 1.918(2) . ?
Cr5 F5 1.9080(19) . ?
Cr5 O14 1.945(3) . ?
Cr5 O16 1.947(2) . ?
Cr5 O17 1.956(3) . ?
Cr5 O19 1.960(2) . ?
Cr6 F5 1.9041(19) . ?
Cr6 F6 1.9049(19) . ?
Cr6 O18 1.955(3) . ?
Cr6 O20 1.951(3) . ?
Cr6 O21 1.949(3) . ?
Cr6 O23 1.966(2) . ?
Cr7 F6 1.9102(19) . ?
Cr7 F7 1.8956(18) . ?
Cr7 O22 1.952(2) . ?
Cr7 O24 1.950(2) . ?
Cr7 O25 1.955(3) . ?
Cr7 O27 1.950(2) . ?
Cr8 F7 1.9088(18) . ?
Cr8 F8 1.9169(19) . ?
Cr8 O26 1.953(3) . ?
Cr8 O28 1.955(3) . ?
Cr8 O29 1.950(2) . ?
Cr8 O31 1.956(2) . ?
O1 C1 1.247(4) . ?
O2 C1 1.248(4) . ?
O3 C9 1.250(4) . ?
O4 C9 1.253(4) . ?
O5 C17 1.237(5) . ?
O6 C17 1.227(5) . ?
O7 C25 1.251(5) . ?
O8 C25 1.245(5) . ?
O9 C33 1.238(5) . ?
O10 C33 1.221(5) . ?
O11 C41 1.246(5) . ?
O12 C41 1.234(5) . ?
O13 C49 1.243(5) . ?
O14 C49 1.244(5) . ?
O15 C57 1.250(5) . ?
O16 C57 1.250(4) . ?
O17 C62 1.246(5) . ?
O18 C62 1.251(5) . ?
O19 C70 1.246(4) . ?
O20 C70 1.255(5) . ?
O21 C78 1.251(5) . ?
O22 C78 1.250(4) . ?
O23 C83 1.253(4) . ?
O24 C83 1.260(4) . ?
O25 C88 1.254(4) . ?
O26 C88 1.249(5) . ?
O27 C96 1.243(6) . ?
O28 C96 1.248(6) . ?
O29 C105 1.253(4) . ?
O30 C105 1.248(4) . ?
O31 C110 1.251(4) . ?
O32 C110 1.251(4) . ?
C1 C2 1.534(3) . ?
C2 C3 1.533(3) . ?
C2 C5 1.538(3) . ?
C2 C7 1.536(3) . ?
C2 C4 1.535(3) . ?
C2 C6 1.532(3) . ?
C2 C8 1.535(3) . ?
C9 C10 1.521(3) . ?
C10 C11 1.520(3) . ?
C10 C13 1.521(3) . ?
C10 C15 1.522(3) . ?
C10 C12 1.522(3) . ?
C10 C14 1.520(3) . ?
C10 C16 1.521(3) . ?
C17 C18 1.527(6) . ?
C18 C19 1.476(11) . ?
C18 C21 1.538(11) . ?
C18 C23 1.565(11) . ?
C18 C20 1.64(2) . ?
C18 C22 1.39(2) . ?
C18 C24 1.49(2) . ?
C25 C26 1.512(3) . ?
C26 C27 1.510(4) . ?
C26 C29 1.513(4) . ?
C26 C31 1.511(4) . ?
C26 C28 1.512(4) . ?
C26 C30 1.510(4) . ?
C26 C32 1.513(4) . ?
C33 C34 1.527(3) . ?
C34 C35 1.527(3) . ?
C34 C37 1.527(3) . ?
C34 C39 1.526(3) . ?
C34 C36 1.526(3) . ?
C34 C38 1.527(3) . ?
C34 C40 1.528(3) . ?
C41 C42 1.512(4) . ?
C42 C44 1.511(4) . ?
C42 C46 1.512(4) . ?
C42 C48 1.515(4) . ?
C42 C43 1.513(4) . ?
C42 C45 1.514(4) . ?
C42 C47 1.511(4) . ?
C49 C50 1.528(3) . ?
C50 C52 1.531(3) . ?
C50 C54 1.527(3) . ?
C50 C56 1.527(3) . ?
C50 C51 1.527(3) . ?
C50 C53 1.530(3) . ?
C50 C55 1.530(3) . ?
C57 C58 1.523(5) . ?
C58 C59 1.507(8) . ?
C58 C60 1.534(7) . ?
C58 C61 1.522(8) . ?
C62 C63 1.521(3) . ?
C63 C64 1.521(3) . ?
C63 C66 1.522(3) . ?
C63 C68 1.520(3) . ?
C63 C65 1.521(3) . ?
C63 C67 1.521(3) . ?
C63 C69 1.521(3) . ?
C70 C71 1.521(3) . ?
C71 C72 1.521(3) . ?
C71 C74 1.519(3) . ?
C71 C76 1.522(3) . ?
C71 C73 1.521(3) . ?
C71 C75 1.521(3) . ?
C71 C77 1.517(3) . ?
C78 C79 1.528(5) . ?
C79 C80 1.523(7) . ?
C79 C81 1.534(8) . ?
C79 C82 1.518(8) . ?
C83 C84 1.517(5) . ?
C84 C85 1.500(8) . ?
C84 C86 1.507(7) . ?
C84 C87 1.539(8) . ?
C88 C89 1.524(3) . ?
C89 C90 1.525(4) . ?
C89 C92 1.523(4) . ?
C89 C94 1.524(4) . ?
C89 C91 1.523(4) . ?
C89 C93 1.524(4) . ?
C89 C95 1.523(4) . ?
C96 C97 1.529(5) . ?
C96 C98 1.563(7) . ?
C105 C106 1.524(5) . ?
C106 C107 1.533(6) . ?
C106 C108 1.518(6) . ?
C106 C109 1.518(6) . ?
C110 C111 1.523(5) . ?
C111 C112 1.517(6) . ?
C111 C113 1.537(6) . ?
C111 C114 1.530(7) . ?
C97 C102 1.530(5) . ?
C97 C103 1.529(5) . ?
C97 C104 1.529(5) . ?
C98 C99 1.563(7) . ?
C98 C100 1.563(7) . ?
C98 C101 1.563(7) . ?
I1 I2 2.601(4) . ?
I3 I4 2.601(4) . ?
I5 I6 2.601(4) . ?

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 90.85(8) . . ?
F1 Cr1 O1 92.86(9) . . ?
F1 Cr1 O3 90.24(9) . . ?
F1 Cr1 O30 177.42(10) . . ?
F1 Cr1 O32 85.07(9) . . ?
F8 Cr1 O1 175.53(10) . . ?
F8 Cr1 O3 90.25(10) . . ?
F8 Cr1 O30 89.84(9) . . ?
F8 Cr1 O32 90.03(9) . . ?
O1 Cr1 O3 92.22(12) . . ?
O1 Cr1 O30 86.56(10) . . ?
O1 Cr1 O32 87.81(11) . . ?
O30 Cr1 O3 87.27(11) . . ?
O30 Cr1 O32 97.42(11) . . ?
O32 Cr1 O3 175.30(10) . . ?
F1 Cr2 F2 89.02(8) . . ?
F1 Cr2 O2 92.15(11) . . ?
F1 Cr2 O4 90.60(10) . . ?
F1 Cr2 O5 178.44(11) . . ?
F1 Cr2 O7 90.64(11) . . ?
F2 Cr2 O2 178.35(11) . . ?
F2 Cr2 O4 89.25(10) . . ?
F2 Cr2 O5 92.04(10) . . ?
F2 Cr2 O7 91.86(10) . . ?
O2 Cr2 O4 91.91(14) . . ?
O2 Cr2 O5 86.82(12) . . ?
O2 Cr2 O7 86.96(14) . . ?
O4 Cr2 O7 178.35(13) . . ?
O5 Cr2 O4 88.26(13) . . ?
O5 Cr2 O7 90.48(14) . . ?
F2 Cr3 O6 90.98(11) . . ?
F2 Cr3 O8 92.25(10) . . ?
F2 Cr3 O9 176.69(11) . . ?
F2 Cr3 O11 89.78(11) . . ?
F3 Cr3 F2 90.26(8) . . ?
F3 Cr3 O6 178.36(11) . . ?
F3 Cr3 O8 90.62(11) . . ?
F3 Cr3 O9 93.02(11) . . ?
F3 Cr3 O11 90.71(10) . . ?
O8 Cr3 O6 90.40(15) . . ?
O9 Cr3 O6 85.74(13) . . ?
O9 Cr3 O8 87.29(14) . . ?
O9 Cr3 O11 90.60(15) . . ?
O11 Cr3 O6 88.23(14) . . ?
O11 Cr3 O8 177.57(14) . . ?
F3 Cr4 O10 92.31(11) . . ?
F3 Cr4 O12 90.29(10) . . ?
F3 Cr4 O13 176.64(11) . . ?
F3 Cr4 O15 87.42(10) . . ?
F4 Cr4 F3 91.93(8) . . ?
F4 Cr4 O10 175.58(11) . . ?
F4 Cr4 O12 90.03(11) . . ?
F4 Cr4 O13 90.37(11) . . ?
F4 Cr4 O15 90.49(10) . . ?
O10 Cr4 O12 91.20(14) . . ?
O13 Cr4 O10 85.46(13) . . ?
O13 Cr4 O12 87.25(13) . . ?
O13 Cr4 O15 95.03(13) . . ?
O15 Cr4 O10 88.45(13) . . ?
O15 Cr4 O12 177.66(12) . . ?
F4 Cr5 O14 92.04(10) . . ?
F4 Cr5 O16 90.22(10) . . ?
F4 Cr5 O17 177.85(10) . . ?
F4 Cr5 O19 90.37(10) . . ?
F5 Cr5 F4 89.92(8) . . ?
F5 Cr5 O14 177.20(10) . . ?
F5 Cr5 O16 87.59(10) . . ?
F5 Cr5 O17 91.89(10) . . ?
F5 Cr5 O19 91.05(9) . . ?
O14 Cr5 O16 94.40(12) . . ?
O14 Cr5 O17 86.20(12) . . ?
O14 Cr5 O19 86.94(11) . . ?
O16 Cr5 O17 88.69(11) . . ?
O16 Cr5 O19 178.52(11) . . ?
O17 Cr5 O19 90.76(12) . . ?
F5 Cr6 F6 89.98(8) . . ?
F5 Cr6 O18 93.05(10) . . ?
F5 Cr6 O20 91.51(10) . . ?
F5 Cr6 O21 179.70(12) . . ?
F5 Cr6 O23 89.16(10) . . ?
F6 Cr6 O18 176.97(10) . . ?
F6 Cr6 O20 90.22(10) . . ?
F6 Cr6 O21 89.98(10) . . ?
F6 Cr6 O23 92.59(9) . . ?
O18 Cr6 O23 87.54(11) . . ?
O20 Cr6 O18 89.62(12) . . ?
O20 Cr6 O23 177.12(11) . . ?
O21 Cr6 O18 86.98(11) . . ?
O21 Cr6 O20 88.20(12) . . ?
O21 Cr6 O23 91.14(12) . . ?
F6 Cr7 O22 92.28(10) . . ?
F6 Cr7 O24 91.03(10) . . ?
F6 Cr7 O25 178.39(10) . . ?
F6 Cr7 O27 89.43(10) . . ?
F7 Cr7 F6 89.16(8) . . ?
F7 Cr7 O22 177.78(10) . . ?
F7 Cr7 O24 90.60(9) . . ?
F7 Cr7 O25 91.74(10) . . ?
F7 Cr7 O27 91.02(9) . . ?
O22 Cr7 O25 86.86(11) . . ?
O24 Cr7 O22 91.07(11) . . ?
O24 Cr7 O25 87.62(11) . . ?
O27 Cr7 O22 87.31(11) . . ?
O27 Cr7 O24 178.33(11) . . ?
O27 Cr7 O25 91.89(12) . . ?
F7 Cr8 F8 89.28(8) . . ?
F7 Cr8 O26 93.55(9) . . ?
F7 Cr8 O28 90.44(10) . . ?
F7 Cr8 O29 177.93(11) . . ?
F7 Cr8 O31 85.17(9) . . ?
F8 Cr8 O26 176.37(10) . . ?
F8 Cr8 O28 91.17(10) . . ?
F8 Cr8 O29 90.45(9) . . ?
F8 Cr8 O31 90.59(9) . . ?
O26 Cr8 O28 91.07(12) . . ?
O26 Cr8 O31 87.40(11) . . ?
O28 Cr8 O31 175.25(11) . . ?
O29 Cr8 O26 86.80(11) . . ?
O29 Cr8 O28 87.51(11) . . ?
O29 Cr8 O31 96.88(11) . . ?
Cr2 F1 Cr1 125.04(10) . . ?
Cr3 F2 Cr2 124.38(10) . . ?
Cr3 F3 Cr4 124.22(10) . . ?
Cr4 F4 Cr5 124.46(10) . . ?
Cr6 F5 Cr5 124.23(10) . . ?
Cr6 F6 Cr7 123.45(10) . . ?
Cr7 F7 Cr8 123.95(10) . . ?
Cr1 F8 Cr8 124.93(10) . . ?
C1 O1 Cr1 134.5(2) . . ?
C1 O2 Cr2 133.4(2) . . ?
C9 O3 Cr1 132.8(2) . . ?
C9 O4 Cr2 135.0(2) . . ?
C17 O5 Cr2 134.6(3) . . ?
C17 O6 Cr3 134.6(3) . . ?
C25 O7 Cr2 133.6(2) . . ?
C25 O8 Cr3 135.8(2) . . ?
C33 O9 Cr3 133.8(3) . . ?
C33 O10 Cr4 136.0(3) . . ?
C41 O11 Cr3 134.9(2) . . ?
C41 O12 Cr4 133.6(3) . . ?
C49 O13 Cr4 134.5(2) . . ?
C49 O14 Cr5 133.2(2) . . ?
C57 O15 Cr4 133.5(2) . . ?
C57 O16 Cr5 132.7(2) . . ?
C62 O17 Cr5 131.3(2) . . ?
C62 O18 Cr6 135.2(2) . . ?
C70 O19 Cr5 136.4(2) . . ?
C70 O20 Cr6 130.5(2) . . ?
C78 O21 Cr6 128.9(2) . . ?
C78 O22 Cr7 133.3(2) . . ?
C83 O23 Cr6 134.9(2) . . ?
C83 O24 Cr7 128.5(2) . . ?
C88 O25 Cr7 130.9(2) . . ?
C88 O26 Cr8 133.9(2) . . ?
C96 O27 Cr7 135.1(3) . . ?
C96 O28 Cr8 129.2(3) . . ?
C105 O29 Cr8 132.9(2) . . ?
C105 O30 Cr1 134.4(2) . . ?
C110 O31 Cr8 130.6(2) . . ?
C110 O32 Cr1 131.2(2) . . ?
O1 C1 O2 126.3(3) . . ?
O1 C1 C2 116.1(3) . . ?
O2 C1 C2 117.6(3) . . ?
C1 C2 C5 102.8(4) . . ?
C1 C2 C7 111.9(4) . . ?
C1 C2 C4 105.3(6) . . ?
C1 C2 C8 101.6(6) . . ?
C3 C2 C1 111.5(4) . . ?
C3 C2 C5 110.4(2) . . ?
C3 C2 C7 110.6(2) . . ?
C7 C2 C5 109.5(2) . . ?
C6 C2 C1 118.0(7) . . ?
C6 C2 C4 110.6(3) . . ?
C6 C2 C8 110.8(3) . . ?
C8 C2 C4 110.1(3) . . ?
O3 C9 O4 126.0(3) . . ?
O3 C9 C10 116.0(3) . . ?
O4 C9 C10 118.0(3) . . ?
C9 C10 C13 109.8(4) . . ?
C9 C10 C15 106.9(4) . . ?
C9 C10 C12 99.4(8) . . ?
C9 C10 C16 109.7(8) . . ?
C11 C10 C9 113.0(4) . . ?
C11 C10 C13 109.2(3) . . ?
C11 C10 C15 109.2(3) . . ?
C13 C10 C15 108.7(3) . . ?
C14 C10 C9 120.0(8) . . ?
C14 C10 C12 109.0(3) . . ?
C14 C10 C16 109.2(3) . . ?
C16 C10 C12 109.0(3) . . ?
O5 C17 C18 117.5(4) . . ?
O6 C17 O5 125.7(4) . . ?
O6 C17 C18 116.8(4) . . ?
C17 C18 C21 110.6(5) . . ?
C17 C18 C23 104.0(5) . . ?
C17 C18 C20 101.3(7) . . ?
C19 C18 C17 112.5(5) . . ?
C19 C18 C21 113.0(7) . . ?
C19 C18 C23 110.4(7) . . ?
C21 C18 C23 105.8(7) . . ?
C22 C18 C17 114.6(8) . . ?
C22 C18 C20 108.9(13) . . ?
C22 C18 C24 116.6(13) . . ?
C24 C18 C17 112.2(8) . . ?
C24 C18 C20 101.0(13) . . ?
O7 C25 C26 117.8(4) . . ?
O8 C25 O7 124.6(3) . . ?
O8 C25 C26 117.6(4) . . ?
C25 C26 C29 109.5(5) . . ?
C25 C26 C32 110.3(5) . . ?
C27 C26 C25 108.8(5) . . ?
C27 C26 C29 109.5(3) . . ?
C27 C26 C31 109.9(3) . . ?
C31 C26 C25 109.8(5) . . ?
C31 C26 C29 109.4(3) . . ?
C28 C26 C25 108.6(5) . . ?
C28 C26 C32 109.2(3) . . ?
C30 C26 C25 109.3(5) . . ?
C30 C26 C28 109.7(3) . . ?
C30 C26 C32 109.6(3) . . ?
O9 C33 C34 116.7(4) . . ?
O10 C33 O9 125.7(3) . . ?
O10 C33 C34 117.6(3) . . ?
C35 C34 C33 104.0(5) . . ?
C35 C34 C37 110.8(3) . . ?
C37 C34 C33 106.5(6) . . ?
C39 C34 C33 113.9(6) . . ?
C39 C34 C35 110.8(3) . . ?
C39 C34 C37 110.7(3) . . ?
C36 C34 C33 111.9(5) . . ?
C36 C34 C38 110.9(3) . . ?
C36 C34 C40 110.7(3) . . ?
C38 C34 C33 106.0(5) . . ?
C38 C34 C40 110.5(3) . . ?
C40 C34 C33 106.6(4) . . ?
O11 C41 C42 115.8(4) . . ?
O12 C41 O11 126.1(3) . . ?
O12 C41 C42 118.1(4) . . ?
C41 C42 C46 109.9(4) . . ?
C41 C42 C48 107.2(5) . . ?
C41 C42 C43 110.1(6) . . ?
C41 C42 C45 99.1(6) . . ?
C44 C42 C41 114.0(5) . . ?
C44 C42 C46 109.2(3) . . ?
C44 C42 C48 108.4(3) . . ?
C46 C42 C48 108.0(3) . . ?
C43 C42 C45 108.3(3) . . ?
C47 C42 C41 120.9(7) . . ?
C47 C42 C43 108.9(3) . . ?
C47 C42 C45 108.6(3) . . ?
O13 C49 O14 125.6(3) . . ?
O13 C49 C50 117.0(3) . . ?
O14 C49 C50 117.4(3) . . ?
C49 C50 C52 109.3(4) . . ?
C49 C50 C53 109.4(5) . . ?
C49 C50 C55 101.9(5) . . ?
C54 C50 C49 111.6(4) . . ?
C54 C50 C52 110.1(2) . . ?
C56 C50 C49 104.8(4) . . ?
C56 C50 C52 109.9(2) . . ?
C56 C50 C54 111.0(2) . . ?
C51 C50 C49 114.6(5) . . ?
C51 C50 C53 110.5(3) . . ?
C51 C50 C55 110.4(3) . . ?
C53 C50 C55 109.7(3) . . ?
O15 C57 C58 117.1(4) . . ?
O16 C57 O15 125.6(3) . . ?
O16 C57 C58 117.3(4) . . ?
C57 C58 C60 103.3(4) . . ?
C59 C58 C57 110.9(4) . . ?
C59 C58 C60 110.9(5) . . ?
C59 C58 C61 109.9(5) . . ?
C61 C58 C57 110.9(4) . . ?
C61 C58 C60 110.6(5) . . ?
O17 C62 O18 125.5(3) . . ?
O17 C62 C63 118.5(3) . . ?
O18 C62 C63 115.9(3) . . ?
C62 C63 C66 107.7(4) . . ?
C64 C63 C62 107.2(4) . . ?
C64 C63 C66 110.0(2) . . ?
C68 C63 C62 111.4(4) . . ?
C68 C63 C64 110.5(2) . . ?
C68 C63 C66 110.1(2) . . ?
C65 C63 C62 109.9(8) . . ?
C65 C63 C67 110.2(3) . . ?
C65 C63 C69 110.1(3) . . ?
C67 C63 C62 109.1(8) . . ?
C67 C63 C69 110.2(3) . . ?
C69 C63 C62 107.2(8) . . ?
O19 C70 O20 125.7(3) . . ?
O19 C70 C71 116.0(3) . . ?
O20 C70 C71 118.3(3) . . ?
C70 C71 C76 103.0(6) . . ?
C70 C71 C73 106.4(4) . . ?
C72 C71 C70 107.4(6) . . ?
C72 C71 C76 109.0(3) . . ?
C74 C71 C70 118.2(6) . . ?
C74 C71 C72 109.6(3) . . ?
C74 C71 C76 109.2(3) . . ?
C75 C71 C70 107.5(4) . . ?
C75 C71 C73 108.9(2) . . ?
C77 C71 C70 114.1(4) . . ?
C77 C71 C73 109.9(2) . . ?
C77 C71 C75 109.8(2) . . ?
O21 C78 C79 115.5(3) . . ?
O22 C78 O21 126.5(3) . . ?
O22 C78 C79 118.0(3) . . ?
C78 C79 C81 107.1(4) . . ?
C80 C79 C78 110.8(4) . . ?
C80 C79 C81 110.7(5) . . ?
C82 C79 C78 107.6(4) . . ?
C82 C79 C80 111.1(5) . . ?
C82 C79 C81 109.4(5) . . ?
O23 C83 O24 125.4(3) . . ?
O23 C83 C84 117.7(3) . . ?
O24 C83 C84 116.8(4) . . ?
C83 C84 C87 105.2(4) . . ?
C85 C84 C83 109.8(4) . . ?
C85 C84 C86 111.5(5) . . ?
C85 C84 C87 109.0(5) . . ?
C86 C84 C83 111.9(4) . . ?
C86 C84 C87 109.2(4) . . ?
O25 C88 C89 117.0(3) . . ?
O26 C88 O25 125.6(3) . . ?
O26 C88 C89 117.4(3) . . ?
C88 C89 C90 105.1(5) . . ?
C88 C89 C93 102.3(6) . . ?
C92 C89 C88 111.4(4) . . ?
C92 C89 C90 109.8(3) . . ?
C92 C89 C94 110.2(3) . . ?
C94 C89 C88 110.3(5) . . ?
C94 C89 C90 109.8(3) . . ?
C91 C89 C88 110.6(6) . . ?
C91 C89 C93 110.1(3) . . ?
C91 C89 C95 110.1(3) . . ?
C95 C89 C88 113.4(6) . . ?
C95 C89 C93 110.0(3) . . ?
O27 C96 O28 126.9(4) . . ?
O27 C96 C97 119.7(5) . . ?
O27 C96 C98 110.8(5) . . ?
O28 C96 C97 113.3(5) . . ?
O28 C96 C98 121.4(5) . . ?
O29 C105 C106 116.9(3) . . ?
O30 C105 O29 125.3(3) . . ?
O30 C105 C106 117.8(3) . . ?
C105 C106 C107 104.6(3) . . ?
C108 C106 C105 111.5(3) . . ?
C108 C106 C107 110.5(4) . . ?
C108 C106 C109 110.0(4) . . ?
C109 C106 C105 111.0(3) . . ?
C109 C106 C107 109.0(4) . . ?
O31 C110 C111 117.3(3) . . ?
O32 C110 O31 124.5(3) . . ?
O32 C110 C111 118.0(3) . . ?
C110 C111 C113 104.1(3) . . ?
C110 C111 C114 111.4(4) . . ?
C112 C111 C110 111.3(4) . . ?
C112 C111 C113 110.0(4) . . ?
C112 C111 C114 110.9(4) . . ?
C114 C111 C113 108.9(4) . . ?
C96 C97 C102 107.4(7) . . ?
C96 C97 C103 112.8(6) . . ?
C96 C97 C104 109.8(6) . . ?
C103 C97 C102 108.6(4) . . ?
C104 C97 C102 108.9(4) . . ?
C104 C97 C103 109.3(4) . . ?
C96 C98 C99 106.9(8) . . ?
C96 C98 C100 103.0(8) . . ?
C96 C98 C101 109.9(8) . . ?
C99 C98 C100 112.3(4) . . ?
C101 C98 C99 112.2(4) . . ?
C101 C98 C100 112.1(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 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.423
####################################################################### 
# 
# 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_vt_2_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859935'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_vt_2_200_00         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        225 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT413_vt_2_200_00         
;
PROBLEM: Short Inter XH3 .. XHn H26B ..H17A                      1.99 Ang.  
RESPONSE: These short interactions are due to the disorder 
of the pivalate ligands. 
;
# end Validation Reply Form
_audit_creation_date             2018-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_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         Cr8F8O32C80H144Cl2
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                   34.7097(10)
_cell_length_b                   16.5768(3)
_cell_length_c                   44.5614(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.273(4)
_cell_angle_gamma                90
_cell_volume                     23892.5(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    48713
_cell_measurement_temperature    199.14(10)
_cell_measurement_theta_max      27.6380
_cell_measurement_theta_min      2.3440
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60248
_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            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_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             9152
_exptl_crystal_size_max          0.45
_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  0.0548
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            147474
_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         27.103
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.14(10)
_diffrn_detector                 'CCD plate'
_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    -56.00 -31.00   1.00    5.00    --   -7.80 -35.00 142.00   25
  2  ω      3.00  29.00   1.00    5.00    --   -7.80  35.00 -60.00   26
  3  ω    -22.00   4.00   1.00    5.00    --    5.00  57.00-180.00   26
  4  ω    -46.00  82.00   1.00    5.00    --   -7.80  38.00-180.00  128
  5  ω    -96.00  32.00   1.00    5.00    --   -7.80 -38.00 -30.00  128
  6  ω    -86.00 -47.00   1.00    5.00    --   -7.80 -57.00  60.00   39
  7  ω    -48.00 -19.00   1.00    5.00    --   -7.80 -57.00 -60.00   29
  8  ω    -94.00 -69.00   1.00    5.00    --   -7.80 -57.00 -60.00   25
;
_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      -0.0153079000
_diffrn_orient_matrix_UB_12      -0.0149093000
_diffrn_orient_matrix_UB_13      0.0056137000
_diffrn_orient_matrix_UB_21      -0.0116179000
_diffrn_orient_matrix_UB_22      -0.0143787000
_diffrn_orient_matrix_UB_23      -0.0156718000
_diffrn_orient_matrix_UB_31      0.0105400000
_diffrn_orient_matrix_UB_32      -0.0374516000
_diffrn_orient_matrix_UB_33      0.0037686000
_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                20380
_reflns_number_total             26283
_reflns_odcompleteness_completeness 86.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.16
_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         1.392
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         26283
_refine_ls_number_restraints     1602
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.036
_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)+(0.0764P)²+102.4649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C38 \\sim C40-C42 \\sim C38-C42 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.04
 C36-C35 \\sim C36-C40 \\sim C36-C38 \\sim C36-C42 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.02
 C65-C63 \\sim C65-C67 \\sim C63-C67 \\sim C62-C64 \\sim C62-C66 \\sim C64-C66
 with sigma of 0.004
 C61-C60 \\sim C61-C65 \\sim C61-C63 \\sim C61-C67 \\sim C61-C62 \\sim C61-C64
\\sim C61-C66
 with sigma of 0.002
 C32-C30 \\sim C32-C34 \\sim C30-C34 \\sim C29-C31 \\sim C29-C33 \\sim C31-C33
 with sigma of 0.004
 C28-C27 \\sim C28-C32 \\sim C28-C30 \\sim C28-C34 \\sim C28-C29 \\sim C28-C31
\\sim C28-C33
 with sigma of 0.002
 C47-C45 \\sim C47-C49 \\sim C45-C49 \\sim C50-C46 \\sim C50-C48 \\sim C46-C48
 with sigma of 0.04
 C44-C43 \\sim C44-C47 \\sim C44-C45 \\sim C44-C49 \\sim C44-C50 \\sim C44-C46
\\sim C44-C48
 with sigma of 0.02
 C54-C59 \\sim C54-C57 \\sim C59-C57 \\sim C53-C55 \\sim C53-C58 \\sim C55-C58
 with sigma of 0.004
 C52-C51 \\sim C52-C54 \\sim C52-C59 \\sim C52-C57 \\sim C52-C53 \\sim C52-C55
\\sim C52-C58
 with sigma of 0.002
 C91-C93 \\sim C91-C89 \\sim C93-C89 \\sim C92-C88 \\sim C92-C90 \\sim C88-C90
 with sigma of 0.004
 C87-C86 \\sim C87-C91 \\sim C87-C93 \\sim C87-C89 \\sim C87-C92 \\sim C87-C88
\\sim C87-C90
 with sigma of 0.002
 C6-C4 \\sim C6-C8 \\sim C4-C8 \\sim C3-C5 \\sim C3-C7 \\sim C5-C7
 with sigma of 0.004
 C2-C1 \\sim C2-C6 \\sim C2-C4 \\sim C2-C8 \\sim C2-C3 \\sim C2-C5 \\sim C2-C7
 with sigma of 0.002
 C18-C16 \\sim C18-C20 \\sim C16-C20 \\sim C21-C17 \\sim C21-C19 \\sim C17-C19
 with sigma of 0.004
 C15-C14 \\sim C15-C18 \\sim C15-C16 \\sim C15-C20 \\sim C15-C21 \\sim C15-C17
\\sim C15-C19
 with sigma of 0.002
 C101-C97 \\sim C101-C99 \\sim C97-C99 \\sim C96-C98 \\sim C96-C100 \\sim
C98-C100
 with sigma of 0.004
 C95-C94 \\sim C95-C101 \\sim C95-C97 \\sim C95-C99 \\sim C95-C96 \\sim C95-C98
\\sim C95-C100
 with sigma of 0.002
 C113-C111 \\sim C113-C109 \\sim C111-C109 \\sim C112-C114 \\sim C112-C110
\\sim C114-C110
 with sigma of 0.004
 C108-C107 \\sim C108-C113 \\sim C108-C111 \\sim C108-C109 \\sim C108-C112
\\sim C108-C114 \\sim C108-
 C110
 with sigma of 0.002
 C72-C70 \\sim C72-C74 \\sim C70-C74 \\sim C73-C75 \\sim C73-C71 \\sim C75-C71
 with sigma of 0.004
 C69-C68 \\sim C69-C72 \\sim C69-C70 \\sim C69-C74 \\sim C69-C73 \\sim C69-C75
\\sim C69-C71
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C101 \\sim C96 \\sim C95 \\sim C97 \\sim C98 \\sim C99 \\sim C100: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
C41 \\sim C40 \\sim C39 \\sim C38 \\sim C37 \\sim C42 \\sim C36: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C13 \\sim C12 \\sim C10 \\sim C11: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C7 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C8 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C20 \\sim C21 \\sim C15 \\sim C19 \\sim C18 \\sim C17 \\sim C16: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C31 \\sim C30 \\sim C29 \\sim C34 \\sim C33 \\sim C32 \\sim C28: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C45 \\sim C44: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C55 \\sim C54 \\sim C52 \\sim C57 \\sim C58 \\sim C59 \\sim C53: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C63 \\sim C62 \\sim C67 \\sim C66 \\sim C61 \\sim C64 \\sim C65: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C112 \\sim C111 \\sim C113 \\sim C114 \\sim C109 \\sim C110 \\sim C108: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C91 \\sim C92 \\sim C93 \\sim C88 \\sim C89 \\sim C90 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C74 \\sim C75 \\sim C70 \\sim C69 \\sim C71 \\sim C72 \\sim C73: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C96) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C96) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C36, C38, C40, C42, C37, C39, C41
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C61, C63, C65, C67, C62, C64, C66
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C30, C32, C34, C29, C31, C33
 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
 C52, C54, C57, C59, C53, C55, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C70, C72, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C87, C89, C91, C93, C88, C90, C92
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C70, C72, C74, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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
 C15, C16, C18, C20, C17, C19, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10, C11, C12, C13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C95, C97, C99, C101, C96, C98, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C108, C109, C111, C113, C110, C112, C114
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C69, C70, C72, C74, C71, C73, C75
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=
 Sof(C100)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=1-FVAR(1)
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=
 Sof(C101)=Sof(H10J)=Sof(H10K)=Sof(H10L)=FVAR(1)
 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(2)
 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(2)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(3)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(3)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=1-FVAR(4)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=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(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(6)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=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)=1-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)=FVAR(7)
 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(8)
 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(8)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=1-FVAR(9)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(9)
 Sof(C110)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C112)=Sof(H11M)=Sof(H11N)=
 Sof(H11O)=Sof(C114)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=1-FVAR(10)
 Sof(C109)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C111)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C113)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(10)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=1-FVAR(11)
 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(11)
6.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,
 H25C), C56(H56A,H56B,H56C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C106(H10G,H10H,H10I), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C54(H54A,H54B,
 H54C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C),
 C74(H74A,H74B,H74C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C93(H93A,H93B,
 H93C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C), C101(H10J,H10K,H10L),
 C109(H10M,H10N,H10O), C111(H11D,H11E,H11F), C113(H11G,H11H,H11I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C58(H58A,H58B,H58C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C96(H96A,H96B,
 H96C), C98(H98A,H98B,H98C), C100(H10P,H10Q,H10R), C110(H11J,H11K,H11L),
 C112(H11M,H11N,H11O), C114(H11P,H11Q,H11R)
6.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C17(H17A,H17B,H17C)
;
_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 0.68840(2) 0.81842(3) 0.59061(2) 0.02953(13) Uani 1 1 d . . . . .
Cr2 Cr 0.61247(2) 0.95123(3) 0.58513(2) 0.02833(13) Uani 1 1 d . . . . .
Cr3 Cr 0.53025(2) 0.94774(3) 0.60916(2) 0.03192(13) Uani 1 1 d . . . . .
Cr4 Cr 0.48126(2) 0.80843(3) 0.63789(2) 0.03367(14) Uani 1 1 d . . . . .
Cr5 Cr 0.49827(2) 0.61250(3) 0.65927(2) 0.03285(14) Uani 1 1 d . . . . .
Cr6 Cr 0.57473(2) 0.48103(3) 0.66348(2) 0.02532(12) Uani 1 1 d . . . . .
Cr7 Cr 0.65932(2) 0.48527(3) 0.64209(2) 0.02653(12) Uani 1 1 d . . . . .
Cr8 Cr 0.69760(2) 0.61811(3) 0.60313(2) 0.02763(12) Uani 1 1 d . . . . .
F1 F 0.63240(6) 0.84418(11) 0.58408(5) 0.0282(4) Uani 1 1 d . . . . .
F2 F 0.58477(6) 0.91534(11) 0.61297(4) 0.0295(4) Uani 1 1 d . . . . .
F3 F 0.51459(6) 0.83887(11) 0.61393(5) 0.0296(4) Uani 1 1 d . . . . .
F4 F 0.51681(6) 0.71933(11) 0.65590(5) 0.0295(4) Uani 1 1 d . . . . .
F5 F 0.54005(6) 0.57171(11) 0.64517(5) 0.0296(4) Uani 1 1 d . . . . .
F6 F 0.62110(5) 0.53467(10) 0.65864(5) 0.0273(4) Uani 1 1 d . . . . .
F7 F 0.65379(5) 0.57636(11) 0.61449(5) 0.0280(4) Uani 1 1 d . . . . .
F8 F 0.68460(6) 0.72373(11) 0.61374(5) 0.0298(4) Uani 1 1 d . . . . .
O1 O 0.69544(8) 0.91408(16) 0.56739(7) 0.0433(6) Uani 1 1 d . . . . .
O2 O 0.63934(9) 0.99054(16) 0.55614(7) 0.0426(6) Uani 1 1 d . . . . .
O3 O 0.70833(8) 0.87959(15) 0.63086(7) 0.0413(6) Uani 1 1 d . . . . .
O4 O 0.66176(8) 0.97825(15) 0.62271(6) 0.0402(6) Uani 1 1 d . . . . .
O5 O 0.59477(8) 1.06216(14) 0.58647(7) 0.0412(6) Uani 1 1 d . . . . .
O6 O 0.54461(10) 1.06010(15) 0.60614(9) 0.0548(8) Uani 1 1 d . . . . .
O7 O 0.56428(7) 0.92232(16) 0.54761(6) 0.0367(6) Uani 1 1 d . . . . .
O8 O 0.51033(8) 0.92832(17) 0.56298(6) 0.0429(6) Uani 1 1 d . . . . .
O9 O 0.47572(10) 0.98884(17) 0.60404(9) 0.0546(8) Uani 1 1 d . . . . .
O10 O 0.44273(10) 0.89702(18) 0.62061(10) 0.0659(10) Uani 1 1 d . . . . .
O11 O 0.54920(10) 0.96312(18) 0.65582(7) 0.0505(7) Uani 1 1 d . . . . .
O12 O 0.51442(11) 0.87608(17) 0.67391(7) 0.0519(8) Uani 1 1 d . . . . .
O13 O 0.44676(10) 0.78099(18) 0.66271(9) 0.0612(9) Uani 1 1 d . . . . .
O14 O 0.45588(9) 0.65213(17) 0.67472(9) 0.0542(8) Uani 1 1 d . . . . .
O15 O 0.44591(9) 0.74332(17) 0.60175(7) 0.0511(8) Uani 1 1 d . . . . .
O16 O 0.45851(8) 0.61496(16) 0.61488(8) 0.0526(8) Uani 1 1 d . . . . .
O17 O 0.47775(9) 0.50431(16) 0.66229(9) 0.0572(9) Uani 1 1 d . . . . .
O18 O 0.52952(8) 0.41930(15) 0.66783(7) 0.0390(6) Uani 1 1 d . . . . .
O19 O 0.53649(9) 0.60871(17) 0.70401(7) 0.0441(7) Uani 1 1 d . . . . .
O20 O 0.58923(8) 0.52823(16) 0.70653(6) 0.0374(6) Uani 1 1 d . . . . .
O21 O 0.61015(7) 0.38985(14) 0.68415(6) 0.0343(5) Uani 1 1 d . . . . .
O22 O 0.66663(8) 0.39478(15) 0.67152(6) 0.0377(6) Uani 1 1 d . . . . .
O23 O 0.55746(7) 0.44168(14) 0.61903(6) 0.0321(5) Uani 1 1 d . . . . .
O24 O 0.61357(7) 0.43953(14) 0.60612(6) 0.0319(5) Uani 1 1 d . . . . .
O25 O 0.69672(8) 0.42854(16) 0.62568(7) 0.0415(6) Uani 1 1 d . . . . .
O26 O 0.71073(9) 0.51090(15) 0.59120(7) 0.0417(6) Uani 1 1 d . . . . .
O27 O 0.70565(8) 0.53770(17) 0.67572(6) 0.0421(6) Uani 1 1 d . . . . .
O28 O 0.73650(7) 0.60609(16) 0.64732(6) 0.0381(6) Uani 1 1 d . . . . .
O29 O 0.74403(8) 0.65784(15) 0.59245(7) 0.0383(6) Uani 1 1 d . . . . .
O30 O 0.74575(8) 0.79227(15) 0.59748(7) 0.0424(6) Uani 1 1 d . . . . .
O31 O 0.66003(8) 0.63121(15) 0.55854(6) 0.0376(6) Uani 1 1 d . . . . .
O32 O 0.66907(8) 0.76095(15) 0.54918(6) 0.0359(6) Uani 1 1 d . . . . .
C1 C 0.67317(12) 0.9730(2) 0.55409(9) 0.0378(8) Uani 1 1 d D . . . .
C2 C 0.68954(12) 1.0267(2) 0.53360(10) 0.0715(11) Uani 1 1 d D U . . .
C9 C 0.69543(12) 0.9444(2) 0.63827(9) 0.0377(8) Uani 1 1 d . . . . .
C10 C 0.7235(2) 0.9874(4) 0.66868(14) 0.0868(14) Uani 1 1 d . U . . .
C11 C 0.6986(2) 1.0181(4) 0.68788(15) 0.0974(17) Uani 1 1 d . U . . .
H11A H 0.676096 1.052383 0.674161 0.146 Uiso 1 1 calc R . . . .
H11B H 0.686982 0.972267 0.695651 0.146 Uiso 1 1 calc R . . . .
H11C H 0.716501 1.049499 0.706279 0.146 Uiso 1 1 calc R . . . .
C12 C 0.7383(2) 1.0659(5) 0.65662(18) 0.1167(19) Uani 1 1 d . U . . .
H12A H 0.714230 1.097120 0.643296 0.175 Uiso 1 1 calc R . . . .
H12B H 0.754982 1.098322 0.675175 0.175 Uiso 1 1 calc R . . . .
H12C H 0.755066 1.051349 0.643823 0.175 Uiso 1 1 calc R . . . .
C13 C 0.7571(2) 0.9362(4) 0.68881(16) 0.1073(19) Uani 1 1 d . U . . .
H13A H 0.773147 0.916598 0.676162 0.161 Uiso 1 1 calc R . . . .
H13B H 0.775164 0.967482 0.707217 0.161 Uiso 1 1 calc R . . . .
H13C H 0.745645 0.890249 0.696588 0.161 Uiso 1 1 calc R . . . .
C14 C 0.57173(12) 1.09543(19) 0.59872(9) 0.0381(8) Uani 1 1 d D . . . .
C15 C 0.57774(11) 1.18553(17) 0.60602(9) 0.0596(10) Uani 1 1 d D U . . .
C22 C 0.52753(11) 0.9089(2) 0.54381(8) 0.0334(8) Uani 1 1 d . . . . .
C23 C 0.50166(15) 0.8604(3) 0.51411(11) 0.0588(13) Uani 1 1 d . . . . .
C25 C 0.5102(3) 0.7731(3) 0.52516(16) 0.104(3) Uani 1 1 d . . . . .
H25A H 0.500908 0.763699 0.543194 0.155 Uiso 1 1 calc R . . . .
H25B H 0.495178 0.737040 0.507309 0.155 Uiso 1 1 calc R . . . .
H25C H 0.539893 0.762338 0.532102 0.155 Uiso 1 1 calc R . . . .
C26 C 0.5155(2) 0.8779(4) 0.48620(12) 0.0846(19) Uani 1 1 d . . . . .
H26A H 0.508109 0.933421 0.478830 0.127 Uiso 1 1 calc GR . . . .
H26B H 0.501762 0.840465 0.468504 0.127 Uiso 1 1 calc GR . . . .
H26C H 0.545506 0.871044 0.493203 0.127 Uiso 1 1 calc GR . . . .
C27 C 0.44542(12) 0.9639(2) 0.60922(10) 0.0405(9) Uani 1 1 d D . . . .
C28 C 0.40896(12) 1.0213(2) 0.60294(11) 0.0808(14) Uani 1 1 d D U . . .
C35 C 0.53943(12) 0.9321(2) 0.67745(9) 0.0405(9) Uani 1 1 d D . . . .
C36 C 0.55874(19) 0.9676(4) 0.71111(13) 0.0899(15) Uani 1 1 d D U . . .
C43 C 0.43989(11) 0.7190(2) 0.67521(10) 0.0384(8) Uani 1 1 d D . . . .
C44 C 0.40998(17) 0.7254(4) 0.69287(15) 0.0816(13) Uani 1 1 d D U . . .
C51 C 0.43932(10) 0.6699(2) 0.59646(9) 0.0383(8) Uani 1 1 d D . . . .
C52 C 0.40428(12) 0.6459(3) 0.56560(10) 0.0829(13) Uani 1 1 d D U . . .
C56 C 0.45563(17) 0.8802(5) 0.50455(16) 0.097(2) Uani 1 1 d . . . . .
H56A H 0.446870 0.868753 0.522687 0.146 Uiso 1 1 calc R . . . .
H56B H 0.451086 0.937406 0.498816 0.146 Uiso 1 1 calc R . . . .
H56C H 0.439512 0.847104 0.486019 0.146 Uiso 1 1 calc R . . . .
C60 C 0.49316(11) 0.4358(2) 0.66528(10) 0.0374(8) Uani 1 1 d D . . . .
C61 C 0.46518(10) 0.3632(2) 0.66419(10) 0.0667(11) Uani 1 1 d D U . . .
C68 C 0.57120(11) 0.5772(2) 0.71839(8) 0.0354(8) Uani 1 1 d D . . . .
C69 C 0.59394(13) 0.5985(3) 0.75374(9) 0.0798(12) Uani 1 1 d D U . . .
C76 C 0.64653(10) 0.37022(19) 0.68826(8) 0.0276(7) Uani 1 1 d . . . . .
C77 C 0.66938(12) 0.3149(2) 0.71639(9) 0.0379(8) Uani 1 1 d . . . . .
C78 C 0.70007(14) 0.2619(3) 0.70856(12) 0.0560(12) Uani 1 1 d . . . . .
H78A H 0.714338 0.226958 0.726996 0.084 Uiso 1 1 calc R . . . .
H78B H 0.685360 0.228569 0.689704 0.084 Uiso 1 1 calc R . . . .
H78C H 0.720330 0.295865 0.703915 0.084 Uiso 1 1 calc R . . . .
C79 C 0.63909(17) 0.2629(3) 0.72556(13) 0.0702(15) Uani 1 1 d . . . . .
H79A H 0.619407 0.297734 0.730576 0.105 Uiso 1 1 calc R . . . .
H79B H 0.624067 0.227387 0.707531 0.105 Uiso 1 1 calc R . . . .
H79C H 0.654335 0.230219 0.744474 0.105 Uiso 1 1 calc R . . . .
C80 C 0.69271(19) 0.3721(3) 0.74411(12) 0.0796(18) Uani 1 1 d . . . . .
H80A H 0.672866 0.406336 0.749165 0.119 Uiso 1 1 calc R . . . .
H80B H 0.708604 0.340395 0.763152 0.119 Uiso 1 1 calc R . . . .
H80C H 0.711561 0.405976 0.737720 0.119 Uiso 1 1 calc R . . . .
C81 C 0.57534(11) 0.44522(18) 0.59902(8) 0.0290(7) Uani 1 1 d . . . . .
C82 C 0.54858(13) 0.4622(2) 0.56390(10) 0.0443(10) Uani 1 1 d . . . . .
C83 C 0.5696(2) 0.4333(4) 0.54116(12) 0.085(2) Uani 1 1 d . . . . .
H83A H 0.597103 0.457871 0.547363 0.128 Uiso 1 1 calc R . . . .
H83B H 0.572410 0.374402 0.542472 0.128 Uiso 1 1 calc R . . . .
H83C H 0.552934 0.448928 0.519043 0.128 Uiso 1 1 calc R . . . .
C84 C 0.50581(17) 0.4249(4) 0.55486(13) 0.0821(19) Uani 1 1 d . . . . .
H84A H 0.492809 0.444173 0.569713 0.123 Uiso 1 1 calc R . . . .
H84B H 0.488799 0.440544 0.532810 0.123 Uiso 1 1 calc R . . . .
H84C H 0.508275 0.366018 0.556239 0.123 Uiso 1 1 calc R . . . .
C85 C 0.54534(17) 0.5544(3) 0.56234(12) 0.0628(13) Uani 1 1 d . . . . .
H85A H 0.573045 0.577754 0.568202 0.094 Uiso 1 1 calc R . . . .
H85B H 0.528310 0.571019 0.540423 0.094 Uiso 1 1 calc R . . . .
H85C H 0.532606 0.573394 0.577403 0.094 Uiso 1 1 calc R . . . .
C86 C 0.71042(11) 0.4434(2) 0.60374(10) 0.0393(9) Uani 1 1 d D . . . .
C87 C 0.72756(15) 0.3721(2) 0.59069(13) 0.0882(15) Uani 1 1 d D U . . .
C94 C 0.73363(12) 0.5809(3) 0.67279(10) 0.0457(10) Uani 1 1 d D . . . .
C95 C 0.76941(17) 0.6012(5) 0.70453(13) 0.140(3) Uani 1 1 d D U . . .
C102 C 0.76136(11) 0.7254(2) 0.59516(10) 0.0373(8) Uani 1 1 d . . . . .
C103 C 0.80530(13) 0.7283(3) 0.59519(13) 0.0558(12) Uani 1 1 d . . . . .
C104 C 0.8043(2) 0.7819(5) 0.56677(19) 0.102(2) Uani 1 1 d . . . . .
H10A H 0.794352 0.835787 0.569387 0.152 Uiso 1 1 calc R . . . .
H10B H 0.832161 0.785920 0.566198 0.152 Uiso 1 1 calc R . . . .
H10C H 0.785634 0.758040 0.546596 0.152 Uiso 1 1 calc R . . . .
C105 C 0.82057(17) 0.6438(4) 0.59196(19) 0.089(2) Uani 1 1 d . . . . .
H10D H 0.848799 0.646954 0.592036 0.133 Uiso 1 1 calc R . . . .
H10E H 0.820356 0.610523 0.610072 0.133 Uiso 1 1 calc R . . . .
H10F H 0.802395 0.619650 0.571706 0.133 Uiso 1 1 calc R . . . .
C106 C 0.83257(14) 0.7669(4) 0.62690(17) 0.0828(19) Uani 1 1 d . . . . .
H10G H 0.822284 0.821090 0.628551 0.124 Uiso 1 1 calc R . . . .
H10H H 0.831895 0.733807 0.644936 0.124 Uiso 1 1 calc R . . . .
H10I H 0.861054 0.770435 0.627561 0.124 Uiso 1 1 calc R . . . .
C107 C 0.65650(11) 0.6907(2) 0.54044(8) 0.0337(8) Uani 1 1 d D . . . .
C108 C 0.63711(10) 0.6746(2) 0.50420(7) 0.0563(9) Uani 1 1 d D U . . .
C4 C 0.6585(2) 1.0919(4) 0.51633(18) 0.0779(15) Uani 0.755(8) 1 d D U P A 1
H4A H 0.633003 1.066581 0.501816 0.117 Uiso 0.755(8) 1 calc R . P A 1
H4B H 0.652211 1.124946 0.532224 0.117 Uiso 0.755(8) 1 calc R . P A 1
H4C H 0.670178 1.126071 0.503842 0.117 Uiso 0.755(8) 1 calc R . P A 1
C6 C 0.6985(2) 0.9730(4) 0.50912(16) 0.0766(15) Uani 0.755(8) 1 d D U P A 1
H6A H 0.718514 0.931283 0.520459 0.115 Uiso 0.755(8) 1 calc R . P A 1
H6B H 0.672829 0.947375 0.495126 0.115 Uiso 0.755(8) 1 calc R . P A 1
H6C H 0.709961 1.005764 0.496053 0.115 Uiso 0.755(8) 1 calc R . P A 1
C8 C 0.72948(19) 1.0645(4) 0.55637(17) 0.0824(16) Uani 0.755(8) 1 d D U P A 1
H8A H 0.749090 1.021748 0.567256 0.124 Uiso 0.755(8) 1 calc R . P A 1
H8B H 0.741505 1.098529 0.544051 0.124 Uiso 0.755(8) 1 calc R . P A 1
H8C H 0.723538 1.097405 0.572432 0.124 Uiso 0.755(8) 1 calc R . P A 1
C16 C 0.53891(19) 1.2231(4) 0.6085(2) 0.0644(14) Uani 0.657(8) 1 d D U P B 1
H16A H 0.516132 1.219009 0.587614 0.097 Uiso 0.657(8) 1 calc R . P B 1
H16B H 0.531499 1.194536 0.624857 0.097 Uiso 0.657(8) 1 calc R . P B 1
H16C H 0.544131 1.280066 0.614522 0.097 Uiso 0.657(8) 1 calc R . P B 1
C18 C 0.5888(2) 1.2276(3) 0.57970(15) 0.0596(14) Uani 0.657(8) 1 d D U P B 1
H18A H 0.613819 1.202963 0.578325 0.089 Uiso 0.657(8) 1 calc R . P B 1
H18B H 0.565947 1.221714 0.558994 0.089 Uiso 0.657(8) 1 calc R . P B 1
H18C H 0.593873 1.284963 0.584921 0.089 Uiso 0.657(8) 1 calc R . P B 1
C20 C 0.6139(2) 1.1909(4) 0.63810(14) 0.0747(16) Uani 0.657(8) 1 d D U P B 1
H20A H 0.638468 1.166372 0.635936 0.112 Uiso 0.657(8) 1 calc R . P B 1
H20B H 0.619572 1.247608 0.644322 0.112 Uiso 0.657(8) 1 calc R . P B 1
H20C H 0.606939 1.162078 0.654657 0.112 Uiso 0.657(8) 1 calc R . P B 1
C30 C 0.3682(2) 0.9786(7) 0.5980(4) 0.085(2) Uani 0.451(14) 1 d D U P C 1
H30A H 0.360410 0.945103 0.578627 0.128 Uiso 0.451(14) 1 calc R . P C 1
H30B H 0.371357 0.944530 0.616743 0.128 Uiso 0.451(14) 1 calc R . P C 1
H30C H 0.346556 1.018889 0.595574 0.128 Uiso 0.451(14) 1 calc R . P C 1
C32 C 0.4058(4) 1.0711(8) 0.5733(3) 0.087(2) Uani 0.451(14) 1 d D U P C 1
H32A H 0.432242 1.097993 0.576958 0.130 Uiso 0.451(14) 1 calc R . P C 1
H32B H 0.399044 1.035582 0.554536 0.130 Uiso 0.451(14) 1 calc R . P C 1
H32C H 0.384004 1.111777 0.569447 0.130 Uiso 0.451(14) 1 calc R . P C 1
C34 C 0.4220(4) 1.0742(8) 0.6330(2) 0.089(2) Uani 0.451(14) 1 d D U P C 1
H34A H 0.448167 1.100981 0.635721 0.134 Uiso 0.451(14) 1 calc R . P C 1
H34B H 0.400618 1.114921 0.630750 0.134 Uiso 0.451(14) 1 calc R . P C 1
H34C H 0.425419 1.040562 0.651919 0.134 Uiso 0.451(14) 1 calc R . P C 1
C38 C 0.5242(3) 0.9897(7) 0.7231(2) 0.0934(18) Uani 0.682(6) 1 d D U P D 1
H38A H 0.505358 0.943730 0.720061 0.140 Uiso 0.682(6) 1 calc R . P D 1
H38B H 0.536091 1.003342 0.746078 0.140 Uiso 0.682(6) 1 calc R . P D 1
H38C H 0.508835 1.036173 0.711004 0.140 Uiso 0.682(6) 1 calc R . P D 1
C40 C 0.5900(3) 1.0313(7) 0.7141(2) 0.0957(18) Uani 0.682(6) 1 d D U P D 1
H40A H 0.600982 1.051166 0.736341 0.144 Uiso 0.682(6) 1 calc R . P D 1
H40B H 0.612591 1.008881 0.708456 0.144 Uiso 0.682(6) 1 calc R . P D 1
H40C H 0.577060 1.075998 0.699533 0.144 Uiso 0.682(6) 1 calc R . P D 1
C42 C 0.5817(3) 0.8969(6) 0.7336(2) 0.1005(19) Uani 0.682(6) 1 d D U P D 1
H42A H 0.562083 0.853331 0.732282 0.151 Uiso 0.682(6) 1 calc R . P D 1
H42B H 0.603740 0.876552 0.726707 0.151 Uiso 0.682(6) 1 calc R . P D 1
H42C H 0.593772 0.916272 0.755813 0.151 Uiso 0.682(6) 1 calc R . P D 1
C45 C 0.3894(3) 0.6448(5) 0.6936(3) 0.0869(16) Uani 0.680(6) 1 d D U P E 1
H45A H 0.410623 0.603027 0.701829 0.130 Uiso 0.680(6) 1 calc R . P E 1
H45B H 0.373317 0.648796 0.707614 0.130 Uiso 0.680(6) 1 calc R . P E 1
H45C H 0.370974 0.630512 0.671730 0.130 Uiso 0.680(6) 1 calc R . P E 1
C47 C 0.3802(3) 0.7916(6) 0.6807(3) 0.0871(17) Uani 0.680(6) 1 d D U P E 1
H47A H 0.361614 0.793216 0.692877 0.131 Uiso 0.680(6) 1 calc R . P E 1
H47B H 0.395054 0.842915 0.683385 0.131 Uiso 0.680(6) 1 calc R . P E 1
H47C H 0.363949 0.782779 0.657874 0.131 Uiso 0.680(6) 1 calc R . P E 1
C49 C 0.4387(3) 0.7410(7) 0.7284(2) 0.0920(17) Uani 0.680(6) 1 d D U P E 1
H49A H 0.458261 0.696211 0.735962 0.138 Uiso 0.680(6) 1 calc R . P E 1
H49B H 0.453928 0.791407 0.729658 0.138 Uiso 0.680(6) 1 calc R . P E 1
H49C H 0.421921 0.745119 0.741908 0.138 Uiso 0.680(6) 1 calc R . P E 1
C54 C 0.4210(3) 0.5883(6) 0.5466(2) 0.0904(17) Uani 0.506(6) 1 d D U P F 1
H54A H 0.442506 0.615519 0.541014 0.136 Uiso 0.506(6) 1 calc R . P F 1
H54B H 0.432729 0.540669 0.559794 0.136 Uiso 0.506(6) 1 calc R . P F 1
H54C H 0.398467 0.571737 0.526923 0.136 Uiso 0.506(6) 1 calc R . P F 1
C57 C 0.3862(3) 0.7201(5) 0.5452(2) 0.0906(18) Uani 0.506(6) 1 d D U P F 1
H57A H 0.407808 0.746928 0.539540 0.136 Uiso 0.506(6) 1 calc R . P F 1
H57B H 0.363628 0.703669 0.525492 0.136 Uiso 0.506(6) 1 calc R . P F 1
H57C H 0.375616 0.757324 0.557439 0.136 Uiso 0.506(6) 1 calc R . P F 1
C59 C 0.3709(3) 0.6041(7) 0.5744(2) 0.0905(17) Uani 0.506(6) 1 d D U P F 1
H59A H 0.360185 0.641315 0.586615 0.136 Uiso 0.506(6) 1 calc R . P F 1
H59B H 0.348288 0.587474 0.554722 0.136 Uiso 0.506(6) 1 calc R . P F 1
H59C H 0.382550 0.556406 0.587593 0.136 Uiso 0.506(6) 1 calc R . P F 1
C63 C 0.4474(2) 0.3425(5) 0.62802(14) 0.0714(16) Uani 0.670(11) 1 d D U P G 1
H63A H 0.469995 0.328824 0.620707 0.107 Uiso 0.670(11) 1 calc R . P G 1
H63B H 0.428572 0.296331 0.624480 0.107 Uiso 0.670(11) 1 calc R . P G 1
H63C H 0.432189 0.389075 0.615883 0.107 Uiso 0.670(11) 1 calc R . P G 1
C65 C 0.43007(19) 0.3847(5) 0.6760(2) 0.0688(16) Uani 0.670(11) 1 d D U P G 1
H65A H 0.413058 0.336790 0.674948 0.103 Uiso 0.670(11) 1 calc R . P G 1
H65B H 0.441830 0.403732 0.698359 0.103 Uiso 0.670(11) 1 calc R . P G 1
H65C H 0.412909 0.427283 0.662396 0.103 Uiso 0.670(11) 1 calc R . P G 1
C67 C 0.4899(2) 0.2906(4) 0.6831(2) 0.0808(18) Uani 0.670(11) 1 d D U P G 1
H67A H 0.512172 0.277582 0.675229 0.121 Uiso 0.670(11) 1 calc R . P G 1
H67B H 0.501809 0.303997 0.706014 0.121 Uiso 0.670(11) 1 calc R . P G 1
H67C H 0.471506 0.243960 0.679925 0.121 Uiso 0.670(11) 1 calc R . P G 1
C70 C 0.6047(2) 0.5214(4) 0.77373(15) 0.0875(16) Uani 0.823(6) 1 d D U P H 1
H70A H 0.621131 0.485987 0.765406 0.131 Uiso 0.823(6) 1 calc R . P H 1
H70B H 0.620673 0.534888 0.796240 0.131 Uiso 0.823(6) 1 calc R . P H 1
H70C H 0.579184 0.493619 0.772384 0.131 Uiso 0.823(6) 1 calc R . P H 1
C72 C 0.5684(2) 0.6534(4) 0.76673(16) 0.0841(15) Uani 0.823(6) 1 d D U P H 1
H72A H 0.584047 0.665649 0.789427 0.126 Uiso 0.823(6) 1 calc R . P H 1
H72B H 0.562119 0.703717 0.754318 0.126 Uiso 0.823(6) 1 calc R . P H 1
H72C H 0.542503 0.626273 0.764807 0.126 Uiso 0.823(6) 1 calc R . P H 1
C74 C 0.63382(19) 0.6413(4) 0.75603(17) 0.0911(16) Uani 0.823(6) 1 d D U P H 1
H74A H 0.650194 0.605926 0.747661 0.137 Uiso 0.823(6) 1 calc R . P H 1
H74B H 0.627110 0.691115 0.743311 0.137 Uiso 0.823(6) 1 calc R . P H 1
H74C H 0.649776 0.654474 0.778583 0.137 Uiso 0.823(6) 1 calc R . P H 1
C89 C 0.6910(2) 0.3435(5) 0.5613(2) 0.0995(19) Uani 0.624(8) 1 d D U P I 1
H89A H 0.668294 0.326784 0.568079 0.149 Uiso 0.624(8) 1 calc R . P I 1
H89B H 0.681627 0.387712 0.545725 0.149 Uiso 0.624(8) 1 calc R . P I 1
H89C H 0.699585 0.297764 0.551283 0.149 Uiso 0.624(8) 1 calc R . P I 1
C91 C 0.7417(3) 0.3041(5) 0.6155(2) 0.0965(19) Uani 0.624(8) 1 d D U P I 1
H91A H 0.718649 0.287833 0.621970 0.145 Uiso 0.624(8) 1 calc R . P I 1
H91B H 0.750718 0.257841 0.606063 0.145 Uiso 0.624(8) 1 calc R . P I 1
H91C H 0.764703 0.323092 0.634460 0.145 Uiso 0.624(8) 1 calc R . P I 1
C93 C 0.7631(2) 0.3983(5) 0.5803(3) 0.0929(18) Uani 0.624(8) 1 d D U P I 1
H93A H 0.753700 0.441792 0.564437 0.139 Uiso 0.624(8) 1 calc R . P I 1
H93B H 0.786208 0.417570 0.599155 0.139 Uiso 0.624(8) 1 calc R . P I 1
H93C H 0.772223 0.352319 0.570758 0.139 Uiso 0.624(8) 1 calc R . P I 1
C97 C 0.7917(3) 0.5202(6) 0.7165(3) 0.146(3) Uani 0.618(9) 1 d D U P J 1
H97A H 0.772093 0.481084 0.719256 0.219 Uiso 0.618(9) 1 calc R . P J 1
H97B H 0.802935 0.499624 0.700750 0.219 Uiso 0.618(9) 1 calc R . P J 1
H97C H 0.814375 0.528535 0.737226 0.219 Uiso 0.618(9) 1 calc R . P J 1
C99 C 0.7498(3) 0.6325(8) 0.7284(2) 0.146(3) Uani 0.618(9) 1 d D U P J 1
H99A H 0.730773 0.591843 0.730984 0.218 Uiso 0.618(9) 1 calc R . P J 1
H99B H 0.771623 0.643179 0.749302 0.218 Uiso 0.618(9) 1 calc R . P J 1
H99C H 0.734598 0.682500 0.720036 0.218 Uiso 0.618(9) 1 calc R . P J 1
C101 C 0.7996(3) 0.6642(7) 0.7000(3) 0.143(3) Uani 0.618(9) 1 d D U P J 1
H10J H 0.821614 0.674919 0.720779 0.214 Uiso 0.618(9) 1 calc R . P J 1
H10K H 0.811662 0.643408 0.684798 0.214 Uiso 0.618(9) 1 calc R . P J 1
H10L H 0.784576 0.714318 0.691545 0.214 Uiso 0.618(9) 1 calc R . P J 1
C109 C 0.5943(2) 0.6380(7) 0.4974(2) 0.0658(17) Uani 0.559(17) 1 d D U P K 1
H10M H 0.580997 0.626981 0.474328 0.099 Uiso 0.559(17) 1 calc R . P K 1
H10N H 0.597072 0.587569 0.509509 0.099 Uiso 0.559(17) 1 calc R . P K 1
H10O H 0.577273 0.676041 0.504088 0.099 Uiso 0.559(17) 1 calc R . P K 1
C111 C 0.6643(3) 0.6158(6) 0.4942(2) 0.0633(16) Uani 0.559(17) 1 d D U P K 1
H11D H 0.651758 0.605675 0.470956 0.095 Uiso 0.559(17) 1 calc R . P K 1
H11E H 0.691833 0.639254 0.499239 0.095 Uiso 0.559(17) 1 calc R . P K 1
H11F H 0.666603 0.564901 0.505868 0.095 Uiso 0.559(17) 1 calc R . P K 1
C113 C 0.6331(4) 0.7547(4) 0.4862(2) 0.0607(16) Uani 0.559(17) 1 d D U P K 1
H11G H 0.620722 0.744928 0.462914 0.091 Uiso 0.559(17) 1 calc R . P K 1
H11H H 0.615513 0.791587 0.492654 0.091 Uiso 0.559(17) 1 calc R . P K 1
H11I H 0.660575 0.778708 0.491354 0.091 Uiso 0.559(17) 1 calc R . P K 1
C3 C 0.6737(6) 1.1120(5) 0.5349(5) 0.0769(18) Uani 0.245(8) 1 d D U P A 2
H3A H 0.685121 1.132050 0.557040 0.115 Uiso 0.245(8) 1 calc R . P A 2
H3B H 0.682484 1.147348 0.520887 0.115 Uiso 0.245(8) 1 calc R . P A 2
H3C H 0.643494 1.111340 0.527459 0.115 Uiso 0.245(8) 1 calc R . P A 2
C5 C 0.6722(6) 0.9944(11) 0.4993(2) 0.0784(18) Uani 0.245(8) 1 d D U P A 2
H5A H 0.641900 0.995097 0.491493 0.118 Uiso 0.245(8) 1 calc R . P A 2
H5B H 0.681681 1.028326 0.485322 0.118 Uiso 0.245(8) 1 calc R . P A 2
H5C H 0.681787 0.938924 0.498904 0.118 Uiso 0.245(8) 1 calc R . P A 2
C7 C 0.73666(16) 1.0261(12) 0.5461(5) 0.0756(18) Uani 0.245(8) 1 d D U P A 2
H7A H 0.747427 1.046956 0.568220 0.113 Uiso 0.245(8) 1 calc R . P A 2
H7B H 0.746474 0.970709 0.545933 0.113 Uiso 0.245(8) 1 calc R . P A 2
H7C H 0.746367 1.060111 0.532351 0.113 Uiso 0.245(8) 1 calc R . P A 2
C17 C 0.5362(2) 1.2282(6) 0.5905(3) 0.0634(19) Uani 0.343(8) 1 d D U P B 2
H17A H 0.529809 1.233425 0.567317 0.095 Uiso 0.343(8) 1 calc GR . P B 2
H17B H 0.537678 1.281946 0.600058 0.095 Uiso 0.343(8) 1 calc GR . P B 2
H17C H 0.514519 1.196660 0.594293 0.095 Uiso 0.343(8) 1 calc GR . P B 2
C19 C 0.6106(3) 1.2254(7) 0.5957(3) 0.0668(15) Uani 0.343(8) 1 d D U P B 2
H19A H 0.612420 1.282874 0.601276 0.100 Uiso 0.343(8) 1 calc R . P B 2
H19B H 0.637379 1.199605 0.606901 0.100 Uiso 0.343(8) 1 calc R . P B 2
H19C H 0.603032 1.219444 0.572421 0.100 Uiso 0.343(8) 1 calc R . P B 2
C21 C 0.5908(4) 1.1873(7) 0.64265(12) 0.0672(16) Uani 0.343(8) 1 d D U P B 2
H21A H 0.569432 1.161458 0.648891 0.101 Uiso 0.343(8) 1 calc R . P B 2
H21B H 0.616960 1.158123 0.652417 0.101 Uiso 0.343(8) 1 calc R . P B 2
H21C H 0.594396 1.243332 0.650134 0.101 Uiso 0.343(8) 1 calc R . P B 2
C29 C 0.4066(4) 1.0420(8) 0.63563(18) 0.089(2) Uani 0.549(14) 1 d D U P C 2
H29A H 0.403647 0.992248 0.646475 0.133 Uiso 0.549(14) 1 calc R . P C 2
H29B H 0.431998 1.069912 0.648869 0.133 Uiso 0.549(14) 1 calc R . P C 2
H29C H 0.382769 1.077064 0.632538 0.133 Uiso 0.549(14) 1 calc R . P C 2
C31 C 0.3709(3) 0.9734(6) 0.5826(3) 0.087(2) Uani 0.549(14) 1 d D U P C 2
H31A H 0.368526 0.924738 0.594255 0.131 Uiso 0.549(14) 1 calc R . P C 2
H31B H 0.346117 1.006691 0.578136 0.131 Uiso 0.549(14) 1 calc R . P C 2
H31C H 0.373621 0.957988 0.562182 0.131 Uiso 0.549(14) 1 calc R . P C 2
C33 C 0.4136(3) 1.0976(5) 0.5854(3) 0.087(2) Uani 0.549(14) 1 d D U P C 2
H33A H 0.389653 1.132747 0.581882 0.130 Uiso 0.549(14) 1 calc R . P C 2
H33B H 0.438872 1.126146 0.598517 0.130 Uiso 0.549(14) 1 calc R . P C 2
H33C H 0.415349 1.083079 0.564638 0.130 Uiso 0.549(14) 1 calc R . P C 2
C37 C 0.5477(7) 0.9285(13) 0.7366(4) 0.0957(19) Uani 0.318(6) 1 d D U P D 2
H37A H 0.517750 0.919097 0.728723 0.144 Uiso 0.318(6) 1 calc R . P D 2
H37B H 0.562199 0.876789 0.742343 0.144 Uiso 0.318(6) 1 calc R . P D 2
H37C H 0.555647 0.963458 0.755580 0.144 Uiso 0.318(6) 1 calc R . P D 2
C39 C 0.5375(6) 1.0543(9) 0.7055(4) 0.094(2) Uani 0.318(6) 1 d D U P D 2
H39A H 0.543969 1.082839 0.688645 0.141 Uiso 0.318(6) 1 calc R . P D 2
H39B H 0.507426 1.048013 0.698772 0.141 Uiso 0.318(6) 1 calc R . P D 2
H39C H 0.547868 1.085345 0.725536 0.141 Uiso 0.318(6) 1 calc R . P D 2
C41 C 0.6036(4) 0.9872(15) 0.7185(5) 0.096(2) Uani 0.318(6) 1 d D U P D 2
H41A H 0.606751 1.012876 0.699694 0.145 Uiso 0.318(6) 1 calc R . P D 2
H41B H 0.613386 1.024090 0.736912 0.145 Uiso 0.318(6) 1 calc R . P D 2
H41C H 0.619938 0.937422 0.723675 0.145 Uiso 0.318(6) 1 calc R . P D 2
C46 C 0.3677(4) 0.7096(12) 0.6656(4) 0.0883(19) Uani 0.320(6) 1 d D U P E 2
H46A H 0.363607 0.748690 0.648196 0.133 Uiso 0.320(6) 1 calc R . P E 2
H46B H 0.367363 0.654834 0.657214 0.133 Uiso 0.320(6) 1 calc R . P E 2
H46C H 0.345505 0.715288 0.674108 0.133 Uiso 0.320(6) 1 calc R . P E 2
C48 C 0.4049(6) 0.8123(8) 0.7020(5) 0.0869(19) Uani 0.320(6) 1 d D U P E 2
H48A H 0.399876 0.847259 0.683217 0.130 Uiso 0.320(6) 1 calc R . P E 2
H48B H 0.381371 0.815745 0.709162 0.130 Uiso 0.320(6) 1 calc R . P E 2
H48C H 0.430090 0.829713 0.719435 0.130 Uiso 0.320(6) 1 calc R . P E 2
C50 C 0.4176(6) 0.6684(11) 0.7195(4) 0.0879(19) Uani 0.320(6) 1 d D U P E 2
H50A H 0.397025 0.676620 0.729544 0.132 Uiso 0.320(6) 1 calc R . P E 2
H50B H 0.415530 0.613151 0.711282 0.132 Uiso 0.320(6) 1 calc R . P E 2
H50C H 0.445355 0.677396 0.735519 0.132 Uiso 0.320(6) 1 calc R . P E 2
C53 C 0.3905(3) 0.5601(5) 0.5687(3) 0.0917(18) Uani 0.494(6) 1 d D U P F 2
H53A H 0.380784 0.557273 0.586789 0.137 Uiso 0.494(6) 1 calc R . P F 2
H53B H 0.368019 0.544711 0.548801 0.137 Uiso 0.494(6) 1 calc R . P F 2
H53C H 0.413856 0.523139 0.572636 0.137 Uiso 0.494(6) 1 calc R . P F 2
C55 C 0.4194(3) 0.6505(7) 0.53761(19) 0.0894(16) Uani 0.494(6) 1 d D U P F 2
H55A H 0.442634 0.613351 0.541425 0.134 Uiso 0.494(6) 1 calc R . P F 2
H55B H 0.396862 0.635545 0.517636 0.134 Uiso 0.494(6) 1 calc R . P F 2
H55C H 0.428404 0.705704 0.535738 0.134 Uiso 0.494(6) 1 calc R . P F 2
C58 C 0.3682(2) 0.7034(6) 0.5599(3) 0.0899(18) Uani 0.494(6) 1 d D U P F 2
H58A H 0.358601 0.700037 0.578059 0.135 Uiso 0.494(6) 1 calc R . P F 2
H58B H 0.377098 0.758633 0.558101 0.135 Uiso 0.494(6) 1 calc R . P F 2
H58C H 0.345557 0.688474 0.539999 0.135 Uiso 0.494(6) 1 calc R . P F 2
C62 C 0.4554(5) 0.3045(8) 0.6358(3) 0.0723(19) Uani 0.330(11) 1 d D U P G 2
H62A H 0.437372 0.261314 0.638106 0.108 Uiso 0.330(11) 1 calc R . P G 2
H62B H 0.441355 0.333531 0.615573 0.108 Uiso 0.330(11) 1 calc R . P G 2
H62C H 0.481146 0.281027 0.635427 0.108 Uiso 0.330(11) 1 calc R . P G 2
C64 C 0.4251(3) 0.3999(9) 0.6655(4) 0.0651(19) Uani 0.330(11) 1 d D U P G 2
H64A H 0.431883 0.437168 0.683731 0.098 Uiso 0.330(11) 1 calc R . P G 2
H64B H 0.410659 0.429161 0.645429 0.098 Uiso 0.330(11) 1 calc R . P G 2
H64C H 0.407311 0.356702 0.668090 0.098 Uiso 0.330(11) 1 calc R . P G 2
C66 C 0.4891(4) 0.3200(9) 0.6961(2) 0.076(2) Uani 0.330(11) 1 d D U P G 2
H66A H 0.495110 0.358299 0.713935 0.115 Uiso 0.330(11) 1 calc R . P G 2
H66B H 0.472393 0.275482 0.699224 0.115 Uiso 0.330(11) 1 calc R . P G 2
H66C H 0.515110 0.298670 0.695360 0.115 Uiso 0.330(11) 1 calc R . P G 2
C71 C 0.5665(6) 0.5549(14) 0.7686(5) 0.0849(18) Uani 0.177(6) 1 d D U P H 2
H71A H 0.537704 0.571999 0.757715 0.127 Uiso 0.177(6) 1 calc R . P H 2
H71B H 0.568545 0.496517 0.766007 0.127 Uiso 0.177(6) 1 calc R . P H 2
H71C H 0.575481 0.568086 0.791538 0.127 Uiso 0.177(6) 1 calc R . P H 2
C73 C 0.5908(8) 0.6893(4) 0.7580(6) 0.0855(19) Uani 0.177(6) 1 d D U P H 2
H73A H 0.562101 0.706678 0.747121 0.128 Uiso 0.177(6) 1 calc R . P H 2
H73B H 0.599741 0.702075 0.781004 0.128 Uiso 0.177(6) 1 calc R . P H 2
H73C H 0.608587 0.717533 0.748640 0.128 Uiso 0.177(6) 1 calc R . P H 2
C75 C 0.6387(3) 0.5717(14) 0.7707(6) 0.0866(19) Uani 0.177(6) 1 d D U P H 2
H75A H 0.648600 0.590171 0.793125 0.130 Uiso 0.177(6) 1 calc R . P H 2
H75B H 0.640190 0.512745 0.770184 0.130 Uiso 0.177(6) 1 calc R . P H 2
H75C H 0.655893 0.595055 0.759712 0.130 Uiso 0.177(6) 1 calc R . P H 2
C88 C 0.7125(5) 0.3739(8) 0.55390(17) 0.0966(19) Uani 0.376(8) 1 d D U P I 2
H88A H 0.719054 0.426351 0.546827 0.145 Uiso 0.376(8) 1 calc R . P I 2
H88B H 0.726205 0.331059 0.546360 0.145 Uiso 0.376(8) 1 calc R . P I 2
H88C H 0.682494 0.365407 0.544956 0.145 Uiso 0.376(8) 1 calc R . P I 2
C90 C 0.7175(5) 0.2905(5) 0.6021(3) 0.0945(19) Uani 0.376(8) 1 d D U P I 2
H90A H 0.727292 0.289924 0.625711 0.142 Uiso 0.376(8) 1 calc R . P I 2
H90B H 0.687544 0.281781 0.593308 0.142 Uiso 0.376(8) 1 calc R . P I 2
H90C H 0.731254 0.247432 0.594712 0.142 Uiso 0.376(8) 1 calc R . P I 2
C92 C 0.7742(2) 0.3874(8) 0.6050(4) 0.094(2) Uani 0.376(8) 1 d D U P I 2
H92A H 0.783582 0.386101 0.628562 0.141 Uiso 0.376(8) 1 calc R . P I 2
H92B H 0.788584 0.345482 0.597599 0.141 Uiso 0.376(8) 1 calc R . P I 2
H92C H 0.780269 0.440358 0.598018 0.141 Uiso 0.376(8) 1 calc R . P I 2
C96 C 0.8087(3) 0.6126(12) 0.6964(4) 0.143(3) Uani 0.382(9) 1 d D U P J 2
H96A H 0.802952 0.650988 0.678548 0.214 Uiso 0.382(9) 1 calc R . P J 2
H96B H 0.831091 0.633515 0.715316 0.214 Uiso 0.382(9) 1 calc R . P J 2
H96C H 0.816935 0.560668 0.690106 0.214 Uiso 0.382(9) 1 calc R . P J 2
C98 C 0.7776(5) 0.5410(9) 0.7326(3) 0.142(3) Uani 0.382(9) 1 d D U P J 2
H98A H 0.800824 0.560108 0.751317 0.213 Uiso 0.382(9) 1 calc R . P J 2
H98B H 0.752823 0.536730 0.738190 0.213 Uiso 0.382(9) 1 calc R . P J 2
H98C H 0.784200 0.487941 0.726041 0.213 Uiso 0.382(9) 1 calc R . P J 2
C100 C 0.7543(5) 0.6830(8) 0.7127(4) 0.146(3) Uani 0.382(9) 1 d D U P J 2
H10P H 0.749344 0.720262 0.694588 0.220 Uiso 0.382(9) 1 calc R . P J 2
H10Q H 0.728602 0.675050 0.716659 0.220 Uiso 0.382(9) 1 calc R . P J 2
H10R H 0.775441 0.705647 0.731986 0.220 Uiso 0.382(9) 1 calc R . P J 2
C110 C 0.6042(4) 0.6084(7) 0.4966(3) 0.0658(18) Uani 0.441(17) 1 d D U P K 2
H11J H 0.615796 0.560735 0.509813 0.099 Uiso 0.441(17) 1 calc R . P K 2
H11K H 0.580400 0.628056 0.501388 0.099 Uiso 0.441(17) 1 calc R . P K 2
H11L H 0.595256 0.593963 0.473765 0.099 Uiso 0.441(17) 1 calc R . P K 2
C112 C 0.6751(3) 0.6436(9) 0.4979(3) 0.0621(17) Uani 0.441(17) 1 d D U P K 2
H11M H 0.685950 0.595511 0.511001 0.093 Uiso 0.441(17) 1 calc R . P K 2
H11N H 0.667120 0.629778 0.475013 0.093 Uiso 0.441(17) 1 calc R . P K 2
H11O H 0.696357 0.685603 0.503478 0.093 Uiso 0.441(17) 1 calc R . P K 2
C114 C 0.6197(4) 0.7497(5) 0.4838(3) 0.0622(18) Uani 0.441(17) 1 d D U P K 2
H11P H 0.607856 0.734624 0.461042 0.093 Uiso 0.441(17) 1 calc R . P K 2
H11Q H 0.598081 0.773595 0.490361 0.093 Uiso 0.441(17) 1 calc R . P K 2
H11R H 0.641889 0.789064 0.487073 0.093 Uiso 0.441(17) 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 1.9063(19) . ?
Cr1 F8 1.9085(19) . ?
Cr1 O1 1.956(3) . ?
Cr1 O3 1.955(3) . ?
Cr1 O30 1.950(3) . ?
Cr1 O32 1.967(3) . ?
Cr2 F1 1.9115(19) . ?
Cr2 F2 1.919(2) . ?
Cr2 O2 1.959(3) . ?
Cr2 O4 1.963(3) . ?
Cr2 O5 1.946(2) . ?
Cr2 O7 1.948(2) . ?
Cr3 F2 1.9148(19) . ?
Cr3 F3 1.9187(19) . ?
Cr3 O6 1.945(3) . ?
Cr3 O8 1.945(3) . ?
Cr3 O9 1.946(3) . ?
Cr3 O11 1.956(3) . ?
Cr4 F3 1.905(2) . ?
Cr4 F4 1.9052(19) . ?
Cr4 O10 1.947(3) . ?
Cr4 O12 1.954(3) . ?
Cr4 O13 1.956(3) . ?
Cr4 O15 1.957(3) . ?
Cr5 F4 1.9087(19) . ?
Cr5 F5 1.9015(19) . ?
Cr5 O14 1.951(3) . ?
Cr5 O16 1.959(3) . ?
Cr5 O17 1.952(3) . ?
Cr5 O19 1.954(3) . ?
Cr6 F5 1.9136(18) . ?
Cr6 F6 1.9180(18) . ?
Cr6 O18 1.941(2) . ?
Cr6 O20 1.961(3) . ?
Cr6 O21 1.955(2) . ?
Cr6 O23 1.961(2) . ?
Cr7 F6 1.9192(19) . ?
Cr7 F7 1.9128(19) . ?
Cr7 O22 1.948(2) . ?
Cr7 O24 1.954(2) . ?
Cr7 O25 1.948(3) . ?
Cr7 O27 1.959(3) . ?
Cr8 F7 1.8989(18) . ?
Cr8 F8 1.9097(19) . ?
Cr8 O26 1.956(3) . ?
Cr8 O28 1.952(3) . ?
Cr8 O29 1.953(2) . ?
Cr8 O31 1.953(3) . ?
O1 C1 1.254(5) . ?
O2 C1 1.245(5) . ?
O3 C9 1.253(5) . ?
O4 C9 1.254(5) . ?
O5 C14 1.248(5) . ?
O6 C14 1.251(5) . ?
O7 C22 1.244(4) . ?
O8 C22 1.249(5) . ?
O9 C27 1.227(5) . ?
O10 C27 1.237(5) . ?
O11 C35 1.243(5) . ?
O12 C35 1.242(5) . ?
O13 C43 1.232(5) . ?
O14 C43 1.244(5) . ?
O15 C51 1.245(5) . ?
O16 C51 1.245(5) . ?
O17 C60 1.242(4) . ?
O18 C60 1.256(4) . ?
O19 C68 1.255(4) . ?
O20 C68 1.253(4) . ?
O21 C76 1.251(4) . ?
O22 C76 1.259(4) . ?
O23 C81 1.259(4) . ?
O24 C81 1.251(4) . ?
O25 C86 1.257(5) . ?
O26 C86 1.253(5) . ?
O27 C94 1.251(5) . ?
O28 C94 1.247(5) . ?
O29 C102 1.256(4) . ?
O30 C102 1.255(5) . ?
O31 C107 1.251(4) . ?
O32 C107 1.255(4) . ?
C1 C2 1.524(3) . ?
C2 C4 1.524(3) . ?
C2 C6 1.525(3) . ?
C2 C8 1.524(3) . ?
C2 C3 1.525(3) . ?
C2 C5 1.524(3) . ?
C2 C7 1.525(3) . ?
C9 C10 1.528(6) . ?
C10 C11 1.509(9) . ?
C10 C12 1.564(10) . ?
C10 C13 1.457(9) . ?
C14 C15 1.527(3) . ?
C15 C16 1.525(3) . ?
C15 C18 1.529(3) . ?
C15 C20 1.525(3) . ?
C15 C17 1.527(3) . ?
C15 C19 1.525(3) . ?
C15 C21 1.528(3) . ?
C22 C23 1.531(5) . ?
C23 C25 1.522(7) . ?
C23 C26 1.515(8) . ?
C23 C56 1.532(8) . ?
C27 C28 1.526(3) . ?
C28 C30 1.526(4) . ?
C28 C32 1.526(4) . ?
C28 C34 1.526(4) . ?
C28 C29 1.527(3) . ?
C28 C31 1.527(4) . ?
C28 C33 1.526(4) . ?
C35 C36 1.522(6) . ?
C36 C38 1.526(9) . ?
C36 C40 1.485(9) . ?
C36 C42 1.560(10) . ?
C36 C37 1.475(12) . ?
C36 C39 1.593(13) . ?
C36 C41 1.506(12) . ?
C43 C44 1.517(5) . ?
C44 C45 1.522(9) . ?
C44 C47 1.470(8) . ?
C44 C49 1.555(9) . ?
C44 C46 1.550(12) . ?
C44 C48 1.523(12) . ?
C44 C50 1.464(12) . ?
C51 C52 1.522(4) . ?
C52 C54 1.521(4) . ?
C52 C57 1.522(4) . ?
C52 C59 1.520(4) . ?
C52 C53 1.522(4) . ?
C52 C55 1.520(4) . ?
C52 C58 1.521(4) . ?
C60 C61 1.536(3) . ?
C61 C63 1.541(3) . ?
C61 C65 1.536(3) . ?
C61 C67 1.538(3) . ?
C61 C62 1.535(3) . ?
C61 C64 1.538(3) . ?
C61 C66 1.537(3) . ?
C68 C69 1.525(3) . ?
C69 C70 1.526(3) . ?
C69 C72 1.525(3) . ?
C69 C74 1.526(3) . ?
C69 C71 1.526(4) . ?
C69 C73 1.526(4) . ?
C69 C75 1.525(4) . ?
C76 C77 1.523(5) . ?
C77 C78 1.516(6) . ?
C77 C79 1.526(6) . ?
C77 C80 1.534(6) . ?
C81 C82 1.528(5) . ?
C82 C83 1.526(7) . ?
C82 C84 1.521(7) . ?
C82 C85 1.533(6) . ?
C86 C87 1.530(4) . ?
C87 C89 1.531(4) . ?
C87 C91 1.530(4) . ?
C87 C93 1.529(4) . ?
C87 C88 1.529(4) . ?
C87 C90 1.530(4) . ?
C87 C92 1.530(4) . ?
C94 C95 1.543(4) . ?
C95 C97 1.546(4) . ?
C95 C99 1.546(4) . ?
C95 C101 1.543(5) . ?
C95 C96 1.544(4) . ?
C95 C98 1.543(4) . ?
C95 C100 1.544(4) . ?
C102 C103 1.525(5) . ?
C103 C104 1.537(8) . ?
C103 C105 1.522(7) . ?
C103 C106 1.527(8) . ?
C107 C108 1.531(3) . ?
C108 C109 1.532(3) . ?
C108 C111 1.531(3) . ?
C108 C113 1.532(3) . ?
C108 C110 1.531(3) . ?
C108 C112 1.533(3) . ?
C108 C114 1.530(3) . ?

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 90.02(8) . . ?
F1 Cr1 O1 93.08(10) . . ?
F1 Cr1 O3 91.47(10) . . ?
F1 Cr1 O30 179.75(12) . . ?
F1 Cr1 O32 89.06(10) . . ?
F8 Cr1 O1 176.90(10) . . ?
F8 Cr1 O3 90.11(10) . . ?
F8 Cr1 O30 89.94(10) . . ?
F8 Cr1 O32 92.39(9) . . ?
O1 Cr1 O32 87.81(12) . . ?
O3 Cr1 O1 89.67(12) . . ?
O3 Cr1 O32 177.45(12) . . ?
O30 Cr1 O1 86.96(11) . . ?
O30 Cr1 O3 88.28(12) . . ?
O30 Cr1 O32 91.19(12) . . ?
F1 Cr2 F2 89.94(8) . . ?
F1 Cr2 O2 91.68(10) . . ?
F1 Cr2 O4 91.24(10) . . ?
F1 Cr2 O5 177.28(10) . . ?
F1 Cr2 O7 87.49(10) . . ?
F2 Cr2 O2 178.13(10) . . ?
F2 Cr2 O4 90.31(10) . . ?
F2 Cr2 O5 92.03(10) . . ?
F2 Cr2 O7 90.18(10) . . ?
O2 Cr2 O4 90.60(12) . . ?
O5 Cr2 O2 86.38(12) . . ?
O5 Cr2 O4 86.87(11) . . ?
O5 Cr2 O7 94.39(12) . . ?
O7 Cr2 O2 88.95(12) . . ?
O7 Cr2 O4 178.64(12) . . ?
F2 Cr3 F3 92.11(8) . . ?
F2 Cr3 O6 90.28(11) . . ?
F2 Cr3 O8 90.44(10) . . ?
F2 Cr3 O9 175.47(11) . . ?
F2 Cr3 O11 90.12(11) . . ?
F3 Cr3 O6 176.58(11) . . ?
F3 Cr3 O8 87.44(11) . . ?
F3 Cr3 O9 92.28(11) . . ?
F3 Cr3 O11 90.25(11) . . ?
O6 Cr3 O9 85.38(13) . . ?
O6 Cr3 O11 87.31(14) . . ?
O8 Cr3 O6 94.98(14) . . ?
O8 Cr3 O9 88.66(13) . . ?
O8 Cr3 O11 177.64(13) . . ?
O9 Cr3 O11 90.96(14) . . ?
F3 Cr4 F4 90.53(8) . . ?
F3 Cr4 O10 92.77(11) . . ?
F3 Cr4 O12 90.68(11) . . ?
F3 Cr4 O13 178.09(11) . . ?
F3 Cr4 O15 90.69(11) . . ?
F4 Cr4 O10 176.67(11) . . ?
F4 Cr4 O12 90.02(11) . . ?
F4 Cr4 O13 90.99(11) . . ?
F4 Cr4 O15 92.06(10) . . ?
O10 Cr4 O12 90.43(16) . . ?
O10 Cr4 O13 85.73(13) . . ?
O10 Cr4 O15 87.42(15) . . ?
O12 Cr4 O13 88.15(15) . . ?
O12 Cr4 O15 177.50(14) . . ?
O13 Cr4 O15 90.42(15) . . ?
F4 Cr5 O14 91.96(10) . . ?
F4 Cr5 O16 92.02(11) . . ?
F4 Cr5 O17 178.42(10) . . ?
F4 Cr5 O19 89.24(11) . . ?
F5 Cr5 F4 89.12(8) . . ?
F5 Cr5 O14 178.39(11) . . ?
F5 Cr5 O16 90.92(11) . . ?
F5 Cr5 O17 92.13(11) . . ?
F5 Cr5 O19 90.52(10) . . ?
O14 Cr5 O16 90.23(14) . . ?
O14 Cr5 O17 86.81(12) . . ?
O14 Cr5 O19 88.31(13) . . ?
O17 Cr5 O16 87.00(14) . . ?
O17 Cr5 O19 91.71(14) . . ?
O19 Cr5 O16 178.10(13) . . ?
F5 Cr6 F6 90.67(8) . . ?
F5 Cr6 O18 92.89(9) . . ?
F5 Cr6 O20 90.12(10) . . ?
F5 Cr6 O21 177.32(10) . . ?
F5 Cr6 O23 85.19(9) . . ?
F6 Cr6 O18 175.78(10) . . ?
F6 Cr6 O20 89.83(10) . . ?
F6 Cr6 O21 90.09(9) . . ?
F6 Cr6 O23 90.12(9) . . ?
O18 Cr6 O20 92.43(12) . . ?
O18 Cr6 O21 86.46(10) . . ?
O18 Cr6 O23 87.92(11) . . ?
O20 Cr6 O23 175.31(11) . . ?
O21 Cr6 O20 87.31(11) . . ?
O21 Cr6 O23 97.37(11) . . ?
F6 Cr7 O22 90.53(9) . . ?
F6 Cr7 O24 90.66(9) . . ?
F6 Cr7 O25 176.37(10) . . ?
F6 Cr7 O27 90.40(10) . . ?
F7 Cr7 F6 89.33(8) . . ?
F7 Cr7 O22 177.76(11) . . ?
F7 Cr7 O24 85.23(9) . . ?
F7 Cr7 O25 93.71(10) . . ?
F7 Cr7 O27 90.26(10) . . ?
O22 Cr7 O24 97.01(11) . . ?
O22 Cr7 O25 86.51(11) . . ?
O22 Cr7 O27 87.50(11) . . ?
O24 Cr7 O27 175.36(11) . . ?
O25 Cr7 O24 87.62(11) . . ?
O25 Cr7 O27 91.57(12) . . ?
F7 Cr8 F8 89.09(8) . . ?
F7 Cr8 O26 91.68(10) . . ?
F7 Cr8 O28 91.23(9) . . ?
F7 Cr8 O29 177.81(10) . . ?
F7 Cr8 O31 90.46(9) . . ?
F8 Cr8 O26 178.59(10) . . ?
F8 Cr8 O28 89.02(10) . . ?
F8 Cr8 O29 92.36(10) . . ?
F8 Cr8 O31 91.11(10) . . ?
O28 Cr8 O26 92.14(12) . . ?
O28 Cr8 O29 87.16(11) . . ?
O28 Cr8 O31 178.31(11) . . ?
O29 Cr8 O26 86.90(11) . . ?
O29 Cr8 O31 91.15(11) . . ?
O31 Cr8 O26 87.71(12) . . ?
Cr1 F1 Cr2 124.22(9) . . ?
Cr3 F2 Cr2 124.52(10) . . ?
Cr4 F3 Cr3 124.42(10) . . ?
Cr4 F4 Cr5 124.56(10) . . ?
Cr5 F5 Cr6 125.14(10) . . ?
Cr6 F6 Cr7 124.79(9) . . ?
Cr8 F7 Cr7 123.78(10) . . ?
Cr1 F8 Cr8 123.47(10) . . ?
C1 O1 Cr1 135.1(2) . . ?
C1 O2 Cr2 131.2(2) . . ?
C9 O3 Cr1 130.2(2) . . ?
C9 O4 Cr2 135.9(2) . . ?
C14 O5 Cr2 133.6(2) . . ?
C14 O6 Cr3 134.7(2) . . ?
C22 O7 Cr2 132.8(2) . . ?
C22 O8 Cr3 133.8(2) . . ?
C27 O9 Cr3 136.3(2) . . ?
C27 O10 Cr4 134.0(3) . . ?
C35 O11 Cr3 133.5(3) . . ?
C35 O12 Cr4 135.2(3) . . ?
C43 O13 Cr4 135.1(3) . . ?
C43 O14 Cr5 134.8(3) . . ?
C51 O15 Cr4 135.4(3) . . ?
C51 O16 Cr5 133.9(3) . . ?
C60 O17 Cr5 133.9(2) . . ?
C60 O18 Cr6 134.3(2) . . ?
C68 O19 Cr5 134.8(2) . . ?
C68 O20 Cr6 132.9(2) . . ?
C76 O21 Cr6 134.3(2) . . ?
C76 O22 Cr7 133.1(2) . . ?
C81 O23 Cr6 130.6(2) . . ?
C81 O24 Cr7 130.5(2) . . ?
C86 O25 Cr7 133.6(2) . . ?
C86 O26 Cr8 130.5(3) . . ?
C94 O27 Cr7 128.8(3) . . ?
C94 O28 Cr8 134.3(2) . . ?
C102 O29 Cr8 133.3(2) . . ?
C102 O30 Cr1 129.1(2) . . ?
C107 O31 Cr8 128.1(2) . . ?
C107 O32 Cr1 134.6(2) . . ?
O1 C1 C2 116.0(3) . . ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C2 118.3(3) . . ?
C1 C2 C6 107.7(4) . . ?
C1 C2 C3 107.6(7) . . ?
C4 C2 C1 111.5(4) . . ?
C4 C2 C6 110.1(2) . . ?
C4 C2 C8 110.6(2) . . ?
C8 C2 C1 106.7(4) . . ?
C8 C2 C6 110.1(3) . . ?
C5 C2 C1 107.4(8) . . ?
C5 C2 C3 110.3(3) . . ?
C5 C2 C7 110.3(3) . . ?
C7 C2 C1 111.1(7) . . ?
C7 C2 C3 110.2(3) . . ?
O3 C9 O4 126.0(3) . . ?
O3 C9 C10 117.3(4) . . ?
O4 C9 C10 116.7(4) . . ?
C9 C10 C12 105.5(5) . . ?
C11 C10 C9 110.3(5) . . ?
C11 C10 C12 104.0(6) . . ?
C13 C10 C9 112.7(5) . . ?
C13 C10 C11 110.0(6) . . ?
C13 C10 C12 114.0(6) . . ?
O5 C14 O6 124.9(3) . . ?
O5 C14 C15 117.8(3) . . ?
O6 C14 C15 117.4(3) . . ?
C14 C15 C18 109.6(3) . . ?
C14 C15 C17 108.9(5) . . ?
C14 C15 C21 102.2(5) . . ?
C16 C15 C14 111.1(4) . . ?
C16 C15 C18 110.1(2) . . ?
C16 C15 C20 111.0(2) . . ?
C20 C15 C14 105.0(4) . . ?
C20 C15 C18 110.0(2) . . ?
C17 C15 C21 109.9(3) . . ?
C19 C15 C14 114.8(5) . . ?
C19 C15 C17 110.4(3) . . ?
C19 C15 C21 110.4(3) . . ?
O7 C22 O8 125.6(3) . . ?
O7 C22 C23 117.5(4) . . ?
O8 C22 C23 116.8(4) . . ?
C22 C23 C56 110.7(4) . . ?
C25 C23 C22 103.6(4) . . ?
C25 C23 C56 110.7(5) . . ?
C26 C23 C22 110.4(4) . . ?
C26 C23 C25 111.5(5) . . ?
C26 C23 C56 109.8(5) . . ?
O9 C27 O10 125.2(3) . . ?
O9 C27 C28 117.7(3) . . ?
O10 C27 C28 117.0(4) . . ?
C27 C28 C29 107.0(5) . . ?
C27 C28 C31 105.4(5) . . ?
C30 C28 C27 113.7(6) . . ?
C30 C28 C32 110.8(3) . . ?
C30 C28 C34 110.8(3) . . ?
C32 C28 C27 106.9(6) . . ?
C34 C28 C27 103.6(5) . . ?
C34 C28 C32 110.8(3) . . ?
C31 C28 C29 110.5(3) . . ?
C33 C28 C27 112.1(5) . . ?
C33 C28 C29 110.7(3) . . ?
C33 C28 C31 110.9(3) . . ?
O11 C35 C36 117.2(4) . . ?
O12 C35 O11 125.9(4) . . ?
O12 C35 C36 116.9(4) . . ?
C35 C36 C38 108.5(5) . . ?
C35 C36 C42 106.3(5) . . ?
C35 C36 C39 100.4(7) . . ?
C38 C36 C42 103.8(7) . . ?
C40 C36 C35 114.2(6) . . ?
C40 C36 C38 116.1(7) . . ?
C40 C36 C42 106.9(7) . . ?
C37 C36 C35 116.3(9) . . ?
C37 C36 C39 106.4(11) . . ?
C37 C36 C41 117.7(11) . . ?
C41 C36 C35 110.5(9) . . ?
C41 C36 C39 102.9(11) . . ?
O13 C43 O14 125.1(3) . . ?
O13 C43 C44 117.2(4) . . ?
O14 C43 C44 117.7(4) . . ?
C43 C44 C45 111.3(5) . . ?
C43 C44 C49 103.5(5) . . ?
C43 C44 C46 102.2(7) . . ?
C43 C44 C48 111.8(8) . . ?
C45 C44 C49 104.9(6) . . ?
C47 C44 C43 112.6(5) . . ?
C47 C44 C45 113.0(6) . . ?
C47 C44 C49 110.9(7) . . ?
C48 C44 C46 101.6(10) . . ?
C50 C44 C43 114.8(8) . . ?
C50 C44 C46 111.6(11) . . ?
C50 C44 C48 113.5(11) . . ?
O15 C51 C52 117.3(4) . . ?
O16 C51 O15 124.9(3) . . ?
O16 C51 C52 117.7(4) . . ?
C51 C52 C57 110.4(5) . . ?
C51 C52 C53 109.6(5) . . ?
C54 C52 C51 109.0(5) . . ?
C54 C52 C57 109.4(3) . . ?
C59 C52 C51 108.7(5) . . ?
C59 C52 C54 109.7(3) . . ?
C59 C52 C57 109.6(3) . . ?
C55 C52 C51 109.1(5) . . ?
C55 C52 C53 109.6(3) . . ?
C55 C52 C58 109.9(3) . . ?
C58 C52 C51 109.0(5) . . ?
C58 C52 C53 109.5(3) . . ?
O17 C60 O18 126.0(3) . . ?
O17 C60 C61 118.1(3) . . ?
O18 C60 C61 115.8(3) . . ?
C60 C61 C63 102.5(4) . . ?
C60 C61 C67 112.0(4) . . ?
C60 C61 C64 105.0(6) . . ?
C60 C61 C66 102.2(6) . . ?
C65 C61 C60 112.2(4) . . ?
C65 C61 C63 110.1(2) . . ?
C65 C61 C67 110.4(2) . . ?
C67 C61 C63 109.3(2) . . ?
C62 C61 C60 118.1(7) . . ?
C62 C61 C64 110.4(3) . . ?
C62 C61 C66 110.6(3) . . ?
C66 C61 C64 110.0(3) . . ?
O19 C68 C69 118.1(3) . . ?
O20 C68 O19 126.0(3) . . ?
O20 C68 C69 115.8(3) . . ?
C68 C69 C70 109.5(4) . . ?
C68 C69 C74 107.1(4) . . ?
C68 C69 C71 99.6(10) . . ?
C68 C69 C73 108.9(10) . . ?
C72 C69 C68 112.1(4) . . ?
C72 C69 C70 109.4(3) . . ?
C72 C69 C74 109.6(3) . . ?
C74 C69 C70 109.1(3) . . ?
C73 C69 C71 109.3(3) . . ?
C75 C69 C68 119.8(10) . . ?
C75 C69 C71 109.3(3) . . ?
C75 C69 C73 109.3(3) . . ?
O21 C76 O22 125.2(3) . . ?
O21 C76 C77 118.2(3) . . ?
O22 C76 C77 116.6(3) . . ?
C76 C77 C79 110.9(3) . . ?
C76 C77 C80 104.9(3) . . ?
C78 C77 C76 111.0(3) . . ?
C78 C77 C79 110.1(4) . . ?
C78 C77 C80 109.5(4) . . ?
C79 C77 C80 110.3(4) . . ?
O23 C81 C82 117.5(3) . . ?
O24 C81 O23 124.6(3) . . ?
O24 C81 C82 117.9(3) . . ?
C81 C82 C85 103.7(3) . . ?
C83 C82 C81 111.3(4) . . ?
C83 C82 C85 109.2(4) . . ?
C84 C82 C81 111.6(4) . . ?
C84 C82 C83 110.7(5) . . ?
C84 C82 C85 110.2(4) . . ?
O25 C86 C87 116.9(3) . . ?
O26 C86 O25 126.1(3) . . ?
O26 C86 C87 117.0(4) . . ?
C86 C87 C89 104.3(5) . . ?
C86 C87 C92 102.2(6) . . ?
C91 C87 C86 111.1(5) . . ?
C91 C87 C89 109.9(3) . . ?
C93 C87 C86 111.3(4) . . ?
C93 C87 C89 109.8(3) . . ?
C93 C87 C91 110.2(3) . . ?
C88 C87 C86 111.3(6) . . ?
C88 C87 C90 110.1(3) . . ?
C88 C87 C92 110.0(3) . . ?
C90 C87 C86 112.9(6) . . ?
C90 C87 C92 110.0(3) . . ?
O27 C94 C95 115.2(4) . . ?
O28 C94 O27 127.4(3) . . ?
O28 C94 C95 117.2(4) . . ?
C94 C95 C97 105.3(6) . . ?
C94 C95 C99 107.2(5) . . ?
C94 C95 C96 107.3(7) . . ?
C94 C95 C100 100.3(7) . . ?
C99 C95 C97 110.1(3) . . ?
C101 C95 C94 112.7(6) . . ?
C101 C95 C97 110.8(3) . . ?
C101 C95 C99 110.6(3) . . ?
C98 C95 C94 116.8(7) . . ?
C98 C95 C96 110.6(3) . . ?
C98 C95 C100 110.8(3) . . ?
C100 C95 C96 110.6(3) . . ?
O29 C102 C103 118.2(3) . . ?
O30 C102 O29 126.1(3) . . ?
O30 C102 C103 115.7(3) . . ?
C102 C103 C104 107.0(4) . . ?
C102 C103 C106 107.4(4) . . ?
C105 C103 C102 110.7(4) . . ?
C105 C103 C104 111.0(5) . . ?
C105 C103 C106 110.6(5) . . ?
C106 C103 C104 110.0(5) . . ?
O31 C107 O32 126.1(3) . . ?
O31 C107 C108 116.5(3) . . ?
O32 C107 C108 117.3(3) . . ?
C107 C108 C109 107.5(4) . . ?
C107 C108 C111 109.7(5) . . ?
C107 C108 C113 108.9(5) . . ?
C107 C108 C110 111.4(5) . . ?
C107 C108 C112 100.1(5) . . ?
C109 C108 C113 110.1(2) . . ?
C111 C108 C109 110.3(3) . . ?
C111 C108 C113 110.2(2) . . ?
C110 C108 C112 110.0(3) . . ?
C114 C108 C107 114.3(6) . . ?
C114 C108 C110 110.4(3) . . ?
C114 C108 C112 110.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C1 O2 10.0(7) . . . . ?
Cr1 O1 C1 C2 -169.7(3) . . . . ?
Cr1 O3 C9 O4 12.8(6) . . . . ?
Cr1 O3 C9 C10 -165.9(4) . . . . ?
Cr1 O30 C102 O29 -11.4(6) . . . . ?
Cr1 O30 C102 C103 167.6(3) . . . . ?
Cr1 O32 C107 O31 -14.0(6) . . . . ?
Cr1 O32 C107 C108 169.6(2) . . . . ?
Cr2 O2 C1 O1 12.9(6) . . . . ?
Cr2 O2 C1 C2 -167.4(3) . . . . ?
Cr2 O4 C9 O3 6.8(7) . . . . ?
Cr2 O4 C9 C10 -174.5(4) . . . . ?
Cr2 O5 C14 O6 -21.5(6) . . . . ?
Cr2 O5 C14 C15 156.9(3) . . . . ?
Cr2 O7 C22 O8 17.0(6) . . . . ?
Cr2 O7 C22 C23 -159.4(3) . . . . ?
Cr3 O6 C14 O5 10.6(7) . . . . ?
Cr3 O6 C14 C15 -167.8(3) . . . . ?
Cr3 O8 C22 O7 -25.8(6) . . . . ?
Cr3 O8 C22 C23 150.6(3) . . . . ?
Cr3 O9 C27 O10 0.2(8) . . . . ?
Cr3 O9 C27 C28 176.5(3) . . . . ?
Cr3 O11 C35 O12 4.3(7) . . . . ?
Cr3 O11 C35 C36 -173.6(4) . . . . ?
Cr4 O10 C27 O9 5.4(8) . . . . ?
Cr4 O10 C27 C28 -170.9(3) . . . . ?
Cr4 O12 C35 O11 2.6(7) . . . . ?
Cr4 O12 C35 C36 -179.5(4) . . . . ?
Cr4 O13 C43 O14 0.6(8) . . . . ?
Cr4 O13 C43 C44 179.8(4) . . . . ?
Cr4 O15 C51 O16 -5.7(7) . . . . ?
Cr4 O15 C51 C52 172.4(3) . . . . ?
Cr5 O14 C43 O13 5.1(7) . . . . ?
Cr5 O14 C43 C44 -174.1(4) . . . . ?
Cr5 O16 C51 O15 10.2(7) . . . . ?
Cr5 O16 C51 C52 -167.9(3) . . . . ?
Cr5 O17 C60 O18 1.4(7) . . . . ?
Cr5 O17 C60 C61 -175.4(3) . . . . ?
Cr5 O19 C68 O20 -9.3(6) . . . . ?
Cr5 O19 C68 C69 171.6(3) . . . . ?
Cr6 O18 C60 O17 -8.8(7) . . . . ?
Cr6 O18 C60 C61 168.1(3) . . . . ?
Cr6 O20 C68 O19 1.1(6) . . . . ?
Cr6 O20 C68 C69 -179.9(3) . . . . ?
Cr6 O21 C76 O22 -22.0(5) . . . . ?
Cr6 O21 C76 C77 155.4(3) . . . . ?
Cr6 O23 C81 O24 35.7(5) . . . . ?
Cr6 O23 C81 C82 -140.8(3) . . . . ?
Cr7 O22 C76 O21 17.4(5) . . . . ?
Cr7 O22 C76 C77 -160.1(3) . . . . ?
Cr7 O24 C81 O23 -41.5(5) . . . . ?
Cr7 O24 C81 C82 135.1(3) . . . . ?
Cr7 O25 C86 O26 18.6(6) . . . . ?
Cr7 O25 C86 C87 -160.2(3) . . . . ?
Cr7 O27 C94 O28 6.5(7) . . . . ?
Cr7 O27 C94 C95 -170.4(4) . . . . ?
Cr8 O26 C86 O25 8.5(6) . . . . ?
Cr8 O26 C86 C87 -172.8(3) . . . . ?
Cr8 O28 C94 O27 18.3(7) . . . . ?
Cr8 O28 C94 C95 -164.9(4) . . . . ?
Cr8 O29 C102 O30 -21.7(6) . . . . ?
Cr8 O29 C102 C103 159.2(3) . . . . ?
Cr8 O31 C107 O32 -18.2(5) . . . . ?
Cr8 O31 C107 C108 158.3(2) . . . . ?
F8 Cr8 F7 Cr7 -131.52(12) . . . . ?
O1 C1 C2 C4 175.1(4) . . . . ?
O1 C1 C2 C6 54.2(5) . . . . ?
O1 C1 C2 C8 -64.0(5) . . . . ?
O1 C1 C2 C3 -149.9(9) . . . . ?
O1 C1 C2 C5 91.4(9) . . . . ?
O1 C1 C2 C7 -29.2(9) . . . . ?
O2 C1 C2 C4 -4.6(5) . . . . ?
O2 C1 C2 C6 -125.5(4) . . . . ?
O2 C1 C2 C8 116.3(4) . . . . ?
O2 C1 C2 C3 30.4(9) . . . . ?
O2 C1 C2 C5 -88.2(9) . . . . ?
O2 C1 C2 C7 151.1(9) . . . . ?
O3 C9 C10 C11 -137.3(5) . . . . ?
O3 C9 C10 C12 111.0(6) . . . . ?
O3 C9 C10 C13 -13.9(8) . . . . ?
O4 C9 C10 C11 43.9(7) . . . . ?
O4 C9 C10 C12 -67.8(7) . . . . ?
O4 C9 C10 C13 167.3(6) . . . . ?
O5 C14 C15 C16 158.4(4) . . . . ?
O5 C14 C15 C18 36.5(5) . . . . ?
O5 C14 C15 C20 -81.6(5) . . . . ?
O5 C14 C15 C17 127.1(6) . . . . ?
O5 C14 C15 C19 2.8(7) . . . . ?
O5 C14 C15 C21 -116.7(6) . . . . ?
O6 C14 C15 C16 -23.1(5) . . . . ?
O6 C14 C15 C18 -145.0(4) . . . . ?
O6 C14 C15 C20 96.9(5) . . . . ?
O6 C14 C15 C17 -54.3(7) . . . . ?
O6 C14 C15 C19 -178.7(6) . . . . ?
O6 C14 C15 C21 61.8(7) . . . . ?
O7 C22 C23 C25 86.5(5) . . . . ?
O7 C22 C23 C26 -32.9(5) . . . . ?
O7 C22 C23 C56 -154.7(4) . . . . ?
O8 C22 C23 C25 -90.1(5) . . . . ?
O8 C22 C23 C26 150.4(4) . . . . ?
O8 C22 C23 C56 28.6(6) . . . . ?
O9 C27 C28 C30 158.9(7) . . . . ?
O9 C27 C28 C32 36.3(8) . . . . ?
O9 C27 C28 C34 -80.7(8) . . . . ?
O9 C27 C28 C29 -111.7(7) . . . . ?
O9 C27 C28 C31 130.6(6) . . . . ?
O9 C27 C28 C33 9.9(7) . . . . ?
O10 C27 C28 C30 -24.4(8) . . . . ?
O10 C27 C28 C32 -147.0(7) . . . . ?
O10 C27 C28 C34 95.9(8) . . . . ?
O10 C27 C28 C29 64.9(7) . . . . ?
O10 C27 C28 C31 -52.7(7) . . . . ?
O10 C27 C28 C33 -173.5(6) . . . . ?
O11 C35 C36 C38 126.2(6) . . . . ?
O11 C35 C36 C40 -5.0(8) . . . . ?
O11 C35 C36 C42 -122.6(6) . . . . ?
O11 C35 C36 C37 -178.3(11) . . . . ?
O11 C35 C36 C39 67.4(9) . . . . ?
O11 C35 C36 C41 -40.8(12) . . . . ?
O12 C35 C36 C38 -51.8(8) . . . . ?
O12 C35 C36 C40 176.9(6) . . . . ?
O12 C35 C36 C42 59.3(7) . . . . ?
O12 C35 C36 C37 3.6(12) . . . . ?
O12 C35 C36 C39 -110.7(9) . . . . ?
O12 C35 C36 C41 141.2(11) . . . . ?
O13 C43 C44 C45 154.0(6) . . . . ?
O13 C43 C44 C47 26.0(8) . . . . ?
O13 C43 C44 C49 -93.8(6) . . . . ?
O13 C43 C44 C46 88.2(9) . . . . ?
O13 C43 C44 C48 -19.7(11) . . . . ?
O13 C43 C44 C50 -150.8(11) . . . . ?
O14 C43 C44 C45 -26.7(8) . . . . ?
O14 C43 C44 C47 -154.8(6) . . . . ?
O14 C43 C44 C49 85.4(6) . . . . ?
O14 C43 C44 C46 -92.5(9) . . . . ?
O14 C43 C44 C48 159.5(10) . . . . ?
O14 C43 C44 C50 28.4(12) . . . . ?
O15 C51 C52 C54 125.5(6) . . . . ?
O15 C51 C52 C57 5.3(6) . . . . ?
O15 C51 C52 C59 -114.9(6) . . . . ?
O15 C51 C52 C53 -159.4(5) . . . . ?
O15 C51 C52 C55 80.5(6) . . . . ?
O15 C51 C52 C58 -39.6(6) . . . . ?
O16 C51 C52 C54 -56.3(6) . . . . ?
O16 C51 C52 C57 -176.5(5) . . . . ?
O16 C51 C52 C59 63.3(6) . . . . ?
O16 C51 C52 C53 18.8(6) . . . . ?
O16 C51 C52 C55 -101.3(6) . . . . ?
O16 C51 C52 C58 138.6(5) . . . . ?
O17 C60 C61 C63 89.7(5) . . . . ?
O17 C60 C61 C65 -28.4(6) . . . . ?
O17 C60 C61 C67 -153.3(5) . . . . ?
O17 C60 C61 C62 113.6(8) . . . . ?
O17 C60 C61 C64 -9.9(7) . . . . ?
O17 C60 C61 C66 -124.8(7) . . . . ?
O18 C60 C61 C63 -87.5(5) . . . . ?
O18 C60 C61 C65 154.4(4) . . . . ?
O18 C60 C61 C67 29.6(6) . . . . ?
O18 C60 C61 C62 -63.6(8) . . . . ?
O18 C60 C61 C64 172.9(7) . . . . ?
O18 C60 C61 C66 58.0(7) . . . . ?
O19 C68 C69 C70 124.9(4) . . . . ?
O19 C68 C69 C72 3.4(5) . . . . ?
O19 C68 C69 C74 -116.9(4) . . . . ?
O19 C68 C69 C71 70.1(10) . . . . ?
O19 C68 C69 C73 -44.2(11) . . . . ?
O19 C68 C69 C75 -171.0(11) . . . . ?
O20 C68 C69 C70 -54.2(4) . . . . ?
O20 C68 C69 C72 -175.8(4) . . . . ?
O20 C68 C69 C74 63.9(4) . . . . ?
O20 C68 C69 C71 -109.0(10) . . . . ?
O20 C68 C69 C73 136.7(10) . . . . ?
O20 C68 C69 C75 9.9(11) . . . . ?
O21 C76 C77 C78 148.8(4) . . . . ?
O21 C76 C77 C79 26.0(5) . . . . ?
O21 C76 C77 C80 -93.1(4) . . . . ?
O22 C76 C77 C78 -33.6(5) . . . . ?
O22 C76 C77 C79 -156.4(4) . . . . ?
O22 C76 C77 C80 84.6(4) . . . . ?
O23 C81 C82 C83 -158.0(4) . . . . ?
O23 C81 C82 C84 -33.7(5) . . . . ?
O23 C81 C82 C85 84.8(4) . . . . ?
O24 C81 C82 C83 25.2(5) . . . . ?
O24 C81 C82 C84 149.5(4) . . . . ?
O24 C81 C82 C85 -92.0(4) . . . . ?
O25 C86 C87 C89 94.1(5) . . . . ?
O25 C86 C87 C91 -24.2(6) . . . . ?
O25 C86 C87 C93 -147.5(5) . . . . ?
O25 C86 C87 C88 135.7(7) . . . . ?
O25 C86 C87 C90 11.2(7) . . . . ?
O25 C86 C87 C92 -106.9(7) . . . . ?
O26 Cr8 F7 Cr7 49.66(14) . . . . ?
O26 C86 C87 C89 -84.7(5) . . . . ?
O26 C86 C87 C91 156.9(5) . . . . ?
O26 C86 C87 C93 33.6(6) . . . . ?
O26 C86 C87 C88 -43.2(7) . . . . ?
O26 C86 C87 C90 -167.6(7) . . . . ?
O26 C86 C87 C92 74.2(7) . . . . ?
O27 C94 C95 C97 67.4(6) . . . . ?
O27 C94 C95 C99 -49.8(7) . . . . ?
O27 C94 C95 C101 -171.7(6) . . . . ?
O27 C94 C95 C96 150.7(8) . . . . ?
O27 C94 C95 C98 25.9(10) . . . . ?
O27 C94 C95 C100 -93.8(8) . . . . ?
O28 Cr8 F7 Cr7 -42.52(14) . . . . ?
O28 C94 C95 C97 -109.7(6) . . . . ?
O28 C94 C95 C99 133.0(6) . . . . ?
O28 C94 C95 C101 11.1(7) . . . . ?
O28 C94 C95 C96 -26.5(9) . . . . ?
O28 C94 C95 C98 -151.3(8) . . . . ?
O28 C94 C95 C100 89.0(8) . . . . ?
O29 C102 C103 C104 120.7(5) . . . . ?
O29 C102 C103 C105 -0.4(6) . . . . ?
O29 C102 C103 C106 -121.2(5) . . . . ?
O30 C102 C103 C104 -58.4(6) . . . . ?
O30 C102 C103 C105 -179.5(5) . . . . ?
O30 C102 C103 C106 59.7(5) . . . . ?
O31 Cr8 F7 Cr7 137.38(13) . . . . ?
O31 C107 C108 C109 57.6(6) . . . . ?
O31 C107 C108 C111 -62.4(6) . . . . ?
O31 C107 C108 C113 176.8(5) . . . . ?
O31 C107 C108 C110 33.6(7) . . . . ?
O31 C107 C108 C112 -82.6(7) . . . . ?
O31 C107 C108 C114 159.7(6) . . . . ?
O32 C107 C108 C109 -125.7(6) . . . . ?
O32 C107 C108 C111 114.3(6) . . . . ?
O32 C107 C108 C113 -6.4(6) . . . . ?
O32 C107 C108 C110 -149.6(7) . . . . ?
O32 C107 C108 C112 94.1(7) . . . . ?
O32 C107 C108 C114 -23.6(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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.413
_oxdiff_exptl_absorpt_empirical_full_min 0.420
####################################################################### 
# 
# 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_vt_7_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859947'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_vt_7_200_00         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        177 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT413_vt_7_200_00         
;
PROBLEM: Short Inter XH3 .. XHn H59B ..H53C                   1.97 Ang.  
RESPONSE: These short interactions are due to the disorder 
of the pivalates ligands. 
;
# end Validation Reply Form
_audit_creation_date             2018-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 I0.14 O32, 0.11(I2)'
_chemical_formula_sum            'C80 H142.84 Cr8 F8 I0.36 O32'
_chemical_formula_weight         2230.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144I
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'
I I -0.4742 1.8119 '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                   34.6879(9)
_cell_length_b                   16.5552(3)
_cell_length_c                   44.5048(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.249(3)
_cell_angle_gamma                90
_cell_volume                     23820.0(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19206
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.9380
_cell_measurement_theta_min      1.8960
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57358
_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    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9294
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0383
_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       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            74708
_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         26.733
_diffrn_reflns_theta_min         1.857
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD plate'
_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  33.00   1.00    6.00    --   19.40  43.00  30.00  103
  2  ω    -34.00 106.00   1.00    6.00    --   19.40  29.00  90.00  140
  3  ω    -46.00 -21.00   1.00    6.00    --   19.40  60.00 -60.00   25
  4  ω      9.00 109.00   1.00    6.00    --   19.40  14.00 -30.00  100
;
_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      0.0093958000
_diffrn_orient_matrix_UB_12      0.0323933000
_diffrn_orient_matrix_UB_13      0.0105582000
_diffrn_orient_matrix_UB_21      -0.0054033000
_diffrn_orient_matrix_UB_22      -0.0184612000
_diffrn_orient_matrix_UB_23      0.0123171000
_diffrn_orient_matrix_UB_31      0.0190717000
_diffrn_orient_matrix_UB_32      -0.0210847000
_diffrn_orient_matrix_UB_33      0.0054161000
_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                18665
_reflns_number_total             25181
_reflns_odcompleteness_completeness 88.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.75
_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         1.425
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.076
_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     1529
_refine_ls_number_reflns         25181
_refine_ls_number_restraints     1612
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.054
_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)+(0.0791P)²+65.1043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C104-C97 = C102-C97 = C103-C97
 1.54 with sigma of 0.02
 I2-I1 \\sim I4-I3 \\sim I6-I5
 with sigma of 0.002
 C11-C13 \\sim C11-C15 \\sim C13-C15 \\sim C16-C12 \\sim C16-C14 \\sim C12-C14
 with sigma of 0.004
 C10-C9 \\sim C10-C11 \\sim C10-C13 \\sim C10-C15 \\sim C10-C16 \\sim C10-C12
\\sim C10-C14
 with sigma of 0.002
 C44-C46 \\sim C44-C48 \\sim C46-C48 \\sim C43-C45 \\sim C43-C47 \\sim C45-C47
 with sigma of 0.004
 C42-C41 \\sim C42-C44 \\sim C42-C46 \\sim C42-C48 \\sim C42-C43 \\sim C42-C45
\\sim C42-C47
 with sigma of 0.002
 C74-C76 \\sim C74-C72 \\sim C76-C72 \\sim C73-C75 \\sim C73-C77 \\sim C75-C77
 with sigma of 0.004
 C71-C70 \\sim C71-C74 \\sim C71-C76 \\sim C71-C72 \\sim C71-C73 \\sim C71-C75
\\sim C71-C77
 with sigma of 0.002
 C37-C39 \\sim C37-C35 \\sim C39-C35 \\sim C40-C36 \\sim C40-C38 \\sim C36-C38
 with sigma of 0.004
 C34-C33 \\sim C34-C37 \\sim C34-C39 \\sim C34-C35 \\sim C34-C40 \\sim C34-C36
\\sim C34-C38
 with sigma of 0.002
 C52-C54 \\sim C52-C56 \\sim C54-C56 \\sim C55-C51 \\sim C55-C53 \\sim C51-C53
 with sigma of 0.004
 C50-C49 \\sim C50-C52 \\sim C50-C54 \\sim C50-C56 \\sim C50-C55 \\sim C50-C51
\\sim C50-C53
 with sigma of 0.002
 C68-C66 \\sim C68-C64 \\sim C66-C64 \\sim C65-C67 \\sim C65-C69 \\sim C67-C69
 with sigma of 0.004
 C63-C62 \\sim C63-C68 \\sim C63-C66 \\sim C63-C64 \\sim C63-C65 \\sim C63-C67
\\sim C63-C69
 with sigma of 0.002
 C94-C92 \\sim C94-C90 \\sim C92-C90 \\sim C93-C95 \\sim C93-C91 \\sim C95-C91
 with sigma of 0.004
 C89-C88 \\sim C89-C94 \\sim C89-C92 \\sim C89-C90 \\sim C89-C93 \\sim C89-C95
\\sim C89-C91
 with sigma of 0.002
 C3-C5 \\sim C3-C7 \\sim C5-C7 \\sim C6-C4 \\sim C6-C8 \\sim C4-C8
 with sigma of 0.004
 C2-C1 \\sim C2-C3 \\sim C2-C5 \\sim C2-C7 \\sim C2-C6 \\sim C2-C4 \\sim C2-C8
 with sigma of 0.002
 C29-C31 \\sim C29-C27 \\sim C31-C27 \\sim C30-C32 \\sim C30-C28 \\sim C32-C28
 with sigma of 0.004
 C26-C25 \\sim C26-C29 \\sim C26-C31 \\sim C26-C27 \\sim C26-C30 \\sim C26-C32
\\sim C26-C28
 with sigma of 0.002
 C96-C103 \\sim C96-C104 \\sim C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.04
 C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.004
 C97-C96 \\sim C97-C103 \\sim C97-C104 \\sim C97-C102
 with sigma of 0.002
 C100-C101 \\sim C100-C99 \\sim C101-C99
 with sigma of 0.004
 C98-C96 \\sim C98-C100 \\sim C98-C101 \\sim C98-C99
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
I1 \\sim I2 \\sim I3 \\sim I4 \\sim I5 \\sim I6: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004
C2 \\sim C3 \\sim C5 \\sim C7 \\sim C4 \\sim C6 \\sim C8: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C96 \\sim C97 \\sim C102 \\sim C103 \\sim C104 \\sim C98 \\sim C99 \\sim C100
\\sim C101: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C76 \\sim C77 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C47 \\sim C48 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C13 \\sim C12 \\sim C10 \\sim C14 \\sim C15 \\sim C16 \\sim C11: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C101 \\sim C102 \\sim C97 \\sim C98 \\sim C99 \\sim C103 \\sim C100 \\sim C104:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C56 \\sim C55 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C50: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C64 \\sim C65 \\sim C63 \\sim C66 \\sim C67 \\sim C68 \\sim C69: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C92 \\sim C93 \\sim C94 \\sim C95 \\sim C90 \\sim C91 \\sim C89: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C8 \\sim C7 \\sim C6 \\sim C5 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C22 \\sim C23 \\sim C24 \\sim C19 \\sim C20 \\sim C21 \\sim C18: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C30 \\sim C29 \\sim C26 \\sim C31 \\sim C32 \\sim C27 \\sim C28: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C85 \\sim C84 \\sim C87 \\sim C86: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C40 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C34: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 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
 C42, C44, C46, C48, C43, C45, C47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C71, C72, C74, C76, C73, C75, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, C19, C21, C23, C20, C22, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C34, C35, C37, C39, C36, C38, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C50, C52, C54, C56, C51, C53, C55
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C64, C66, C68, C65, C67, C69
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C89, C90, C92, C94, C91, C93, C95
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C26, C27, C29, C31, C28, C30, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C97, C102, C103, C104, C98, C99, C100, C101
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=FVAR(3)
 Sof(C98)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C100)=Sof(H10S)=Sof(H10T)=
 Sof(H10U)=Sof(C101)=Sof(H10V)=Sof(H10W)=Sof(H10X)=1-FVAR(4)
 Sof(C97)=Sof(C102)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C103)=Sof(H10M)=
 Sof(H10N)=Sof(H10O)=Sof(C104)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=FVAR(4)
 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(5)
 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(5)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(6)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(6)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(7)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(7)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(8)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(8)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(9)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(9)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(10)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(10)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=1-FVAR(11)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(11)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(12)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(12)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(13)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(13)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(14)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(14)
6.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), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C11(H11J,H11K,H11L), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), 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), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C102(H10J,H10K,H10L), C103(H10M,H10N,H10O), C104(H10P,H10Q,H10R), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), 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), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C99(H99A,H99B,H99C),
 C100(H10S,H10T,H10U), C101(H10V,H10W,H10X)
6.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 0.42522(2) 0.51885(3) 0.33650(2) 0.02890(12) Uani 1 1 d . . . . .
Cr2 Cr 0.50176(2) 0.38761(3) 0.34085(2) 0.03640(14) Uani 1 1 d . . . . .
Cr3 Cr 0.51866(2) 0.19163(3) 0.36203(2) 0.03715(14) Uani 1 1 d . . . . .
Cr4 Cr 0.46973(2) 0.05243(3) 0.39087(2) 0.03603(13) Uani 1 1 d . . . . .
Cr5 Cr 0.38745(2) 0.04889(3) 0.41482(2) 0.03239(13) Uani 1 1 d . . . . .
Cr6 Cr 0.31167(2) 0.18160(3) 0.40952(2) 0.03336(13) Uani 1 1 d . . . . .
Cr7 Cr 0.30234(2) 0.38182(3) 0.39680(2) 0.03143(12) Uani 1 1 d . . . . .
Cr8 Cr 0.34072(2) 0.51470(3) 0.35795(2) 0.03007(12) Uani 1 1 d . . . . .
F1 F 0.45999(6) 0.42848(11) 0.35498(4) 0.0332(4) Uani 1 1 d . . . . .
F2 F 0.48320(6) 0.28082(11) 0.34412(4) 0.0336(4) Uani 1 1 d . . . . .
F3 F 0.48534(6) 0.16131(10) 0.38609(4) 0.0332(4) Uani 1 1 d . . . . .
F4 F 0.41522(6) 0.08501(11) 0.38701(4) 0.0339(4) Uani 1 1 d . . . . .
F5 F 0.36756(6) 0.15590(10) 0.41595(4) 0.0324(4) Uani 1 1 d . . . . .
F6 F 0.31546(6) 0.27605(11) 0.38633(4) 0.0343(4) Uani 1 1 d . . . . .
F7 F 0.34616(5) 0.42359(11) 0.38549(4) 0.0316(4) Uani 1 1 d . . . . .
F8 F 0.37892(5) 0.46530(11) 0.34143(4) 0.0320(4) Uani 1 1 d . . . . .
O1 O 0.47045(8) 0.58071(14) 0.33213(7) 0.0431(6) Uani 1 1 d . . . . .
O2 O 0.52246(8) 0.49592(16) 0.33805(9) 0.0597(8) Uani 1 1 d . . . . .
O3 O 0.41089(7) 0.47162(16) 0.29335(6) 0.0412(6) Uani 1 1 d . . . . .
O4 O 0.46377(8) 0.39169(16) 0.29600(6) 0.0461(6) Uani 1 1 d . . . . .
O5 O 0.54433(9) 0.34800(17) 0.32551(8) 0.0576(8) Uani 1 1 d . . . . .
O6 O 0.55320(10) 0.21911(17) 0.33727(9) 0.0645(9) Uani 1 1 d . . . . .
O7 O 0.54126(8) 0.38480(16) 0.38536(7) 0.0560(8) Uani 1 1 d . . . . .
O8 O 0.55409(8) 0.25630(17) 0.39831(7) 0.0549(7) Uani 1 1 d . . . . .
O9 O 0.55727(9) 0.10291(18) 0.37925(9) 0.0703(10) Uani 1 1 d . . . . .
O10 O 0.52448(10) 0.01130(17) 0.39611(8) 0.0605(8) Uani 1 1 d . . . . .
O11 O 0.48537(10) 0.12423(17) 0.32602(7) 0.0562(8) Uani 1 1 d . . . . .
O12 O 0.45074(10) 0.03688(17) 0.34422(7) 0.0544(7) Uani 1 1 d . . . . .
O13 O 0.45561(10) -0.05991(15) 0.39406(8) 0.0599(8) Uani 1 1 d . . . . .
O14 O 0.40519(9) -0.06218(14) 0.41341(7) 0.0470(6) Uani 1 1 d . . . . .
O15 O 0.48970(8) 0.07187(17) 0.43710(6) 0.0465(6) Uani 1 1 d . . . . .
O16 O 0.43566(8) 0.07757(16) 0.45247(5) 0.0411(6) Uani 1 1 d . . . . .
O17 O 0.36060(9) 0.00930(15) 0.44391(7) 0.0470(6) Uani 1 1 d . . . . .
O18 O 0.30479(8) 0.08620(16) 0.43281(7) 0.0490(7) Uani 1 1 d . . . . .
O19 O 0.33818(8) 0.02204(15) 0.37719(6) 0.0443(6) Uani 1 1 d . . . . .
O20 O 0.29164(8) 0.12005(15) 0.36939(6) 0.0466(6) Uani 1 1 d . . . . .
O21 O 0.25439(8) 0.20779(16) 0.40273(7) 0.0479(6) Uani 1 1 d . . . . .
O22 O 0.25580(8) 0.34199(15) 0.40746(7) 0.0436(6) Uani 1 1 d . . . . .
O23 O 0.33105(8) 0.23911(15) 0.45098(6) 0.0407(6) Uani 1 1 d . . . . .
O24 O 0.33969(8) 0.36864(15) 0.44140(6) 0.0419(6) Uani 1 1 d . . . . .
O25 O 0.28907(8) 0.48915(15) 0.40873(7) 0.0468(6) Uani 1 1 d . . . . .
O26 O 0.30346(8) 0.57169(15) 0.37466(7) 0.0461(6) Uani 1 1 d . . . . .
O27 O 0.26354(7) 0.39409(16) 0.35254(6) 0.0427(6) Uani 1 1 d . . . . .
O28 O 0.29428(8) 0.46260(17) 0.32437(6) 0.0475(7) Uani 1 1 d . . . . .
O29 O 0.33361(8) 0.60561(15) 0.32862(6) 0.0413(6) Uani 1 1 d . . . . .
O30 O 0.38976(7) 0.60962(14) 0.31569(6) 0.0377(5) Uani 1 1 d . . . . .
O31 O 0.38663(7) 0.56033(13) 0.39401(6) 0.0351(5) Uani 1 1 d . . . . .
O32 O 0.44232(7) 0.55859(14) 0.38087(6) 0.0357(5) Uani 1 1 d . . . . .
C1 C 0.50660(11) 0.5646(2) 0.33477(9) 0.0402(8) Uani 1 1 d D . . . .
C2 C 0.53466(10) 0.63706(19) 0.33604(9) 0.0690(10) Uani 1 1 d D U . . .
C9 C 0.42913(11) 0.4233(2) 0.28150(8) 0.0389(8) Uani 1 1 d D . . . .
C10 C 0.40663(13) 0.4021(3) 0.24618(8) 0.0836(12) Uani 1 1 d D U . . .
C17 C 0.55996(12) 0.2814(2) 0.32486(9) 0.0434(9) Uani 1 1 d . . . . .
C18 C 0.59002(19) 0.2752(4) 0.30714(16) 0.0851(13) Uani 1 1 d . U . . .
C25 C 0.56070(11) 0.3298(2) 0.40357(8) 0.0419(8) Uani 1 1 d D . . . .
C26 C 0.59572(12) 0.3537(3) 0.43452(9) 0.0849(13) Uani 1 1 d D U . . .
C33 C 0.55442(12) 0.0364(2) 0.39084(9) 0.0429(9) Uani 1 1 d D . . . .
C34 C 0.59076(12) -0.0213(2) 0.39714(11) 0.0837(13) Uani 1 1 d D U . . .
C41 C 0.46034(12) 0.0683(2) 0.32250(8) 0.0444(9) Uani 1 1 d D . . . .
C42 C 0.44105(15) 0.0346(3) 0.28868(9) 0.0973(15) Uani 1 1 d D U . . .
C49 C 0.42833(12) -0.09499(19) 0.40108(9) 0.0415(9) Uani 1 1 d D . . . .
C50 C 0.42223(11) -0.18524(17) 0.39386(8) 0.0649(10) Uani 1 1 d D U . . .
C57 C 0.47236(11) 0.0913(2) 0.45615(8) 0.0376(8) Uani 1 1 d . . . . .
C58 C 0.49779(15) 0.1396(3) 0.48579(10) 0.0617(12) Uani 1 1 d . . . . .
C59 C 0.4841(2) 0.1221(4) 0.51394(11) 0.0925(19) Uani 1 1 d . . . . .
H59A H 0.454057 0.129415 0.507067 0.139 Uiso 1 1 calc GR . . . .
H59B H 0.498038 0.159255 0.531699 0.139 Uiso 1 1 calc GR . . . .
H59C H 0.491223 0.066321 0.521205 0.139 Uiso 1 1 calc GR . . . .
C60 C 0.4897(2) 0.2271(3) 0.47480(15) 0.109(3) Uani 1 1 d . . . . .
H60A H 0.498944 0.236190 0.456692 0.163 Uiso 1 1 calc R . . . .
H60B H 0.460076 0.238573 0.467963 0.163 Uiso 1 1 calc R . . . .
H60C H 0.505025 0.262982 0.492676 0.163 Uiso 1 1 calc R . . . .
C61 C 0.54405(17) 0.1199(5) 0.49542(15) 0.106(2) Uani 1 1 d . . . . .
H61A H 0.552799 0.131239 0.477236 0.158 Uiso 1 1 calc R . . . .
H61B H 0.560130 0.153238 0.513914 0.158 Uiso 1 1 calc R . . . .
H61C H 0.548691 0.062674 0.501247 0.158 Uiso 1 1 calc R . . . .
C62 C 0.32715(12) 0.0272(2) 0.44614(9) 0.0419(8) Uani 1 1 d D . . . .
C63 C 0.31050(12) -0.0266(2) 0.46647(9) 0.0759(11) Uani 1 1 d D U . . .
C70 C 0.30476(11) 0.0554(2) 0.36181(8) 0.0404(8) Uani 1 1 d D . . . .
C71 C 0.27692(11) 0.0107(2) 0.33199(8) 0.0749(11) Uani 1 1 d D U . . .
C78 C 0.23868(11) 0.2743(2) 0.40498(9) 0.0409(8) Uani 1 1 d . . . . .
C79 C 0.19457(13) 0.2719(3) 0.40469(13) 0.0606(12) Uani 1 1 d . . . . .
C80 C 0.17939(16) 0.3560(3) 0.40795(18) 0.092(2) Uani 1 1 d . . . . .
H80A H 0.151065 0.352880 0.407702 0.139 Uiso 1 1 calc R . . . .
H80B H 0.197444 0.379952 0.428319 0.139 Uiso 1 1 calc R . . . .
H80C H 0.179832 0.389485 0.389926 0.139 Uiso 1 1 calc R . . . .
C81 C 0.1952(2) 0.2176(4) 0.43258(19) 0.110(2) Uani 1 1 d . . . . .
H81A H 0.205167 0.163817 0.429759 0.165 Uiso 1 1 calc R . . . .
H81B H 0.213699 0.240910 0.452958 0.165 Uiso 1 1 calc R . . . .
H81C H 0.167210 0.213359 0.432934 0.165 Uiso 1 1 calc R . . . .
C82 C 0.16752(15) 0.2328(4) 0.37297(17) 0.093(2) Uani 1 1 d . . . . .
H82A H 0.177977 0.178571 0.371450 0.140 Uiso 1 1 calc R . . . .
H82B H 0.138991 0.229037 0.372209 0.140 Uiso 1 1 calc R . . . .
H82C H 0.168247 0.265774 0.354887 0.140 Uiso 1 1 calc R . . . .
C83 C 0.34364(11) 0.3094(2) 0.45983(8) 0.0375(8) Uani 1 1 d . . . . .
C84 C 0.36287(17) 0.3254(3) 0.49573(10) 0.0690(11) Uani 1 1 d . U . . .
C85 C 0.4008(2) 0.3766(4) 0.50286(13) 0.0977(16) Uani 1 1 d . U . . .
H85A H 0.393671 0.426256 0.490053 0.147 Uiso 1 1 calc R . . . .
H85B H 0.411867 0.390305 0.525844 0.147 Uiso 1 1 calc R . . . .
H85C H 0.421712 0.346613 0.497356 0.147 Uiso 1 1 calc R . . . .
C86 C 0.37263(19) 0.2480(4) 0.51507(11) 0.0821(14) Uani 1 1 d . U . . .
H86A H 0.347368 0.215772 0.509977 0.123 Uiso 1 1 calc R . . . .
H86B H 0.393341 0.217241 0.509642 0.123 Uiso 1 1 calc R . . . .
H86C H 0.383495 0.260932 0.538130 0.123 Uiso 1 1 calc R . . . .
C87 C 0.3308(2) 0.3738(4) 0.50434(13) 0.0904(15) Uani 1 1 d . U . . .
H87A H 0.305703 0.341293 0.499827 0.136 Uiso 1 1 calc R . . . .
H87B H 0.342058 0.387858 0.527287 0.136 Uiso 1 1 calc R . . . .
H87C H 0.323997 0.423371 0.491422 0.136 Uiso 1 1 calc R . . . .
C88 C 0.28956(11) 0.5570(2) 0.39633(10) 0.0435(9) Uani 1 1 d D . . . .
C89 C 0.27275(15) 0.6278(2) 0.40978(13) 0.0923(15) Uani 1 1 d D U . . .
C96 C 0.26626(16) 0.4197(4) 0.32702(11) 0.0845(13) Uani 1 1 d D U . . .
C105 C 0.35349(10) 0.62937(19) 0.31178(8) 0.0311(7) Uani 1 1 d . . . . .
C106 C 0.33066(11) 0.6851(2) 0.28347(8) 0.0408(8) Uani 1 1 d . . . . .
C107 C 0.30722(19) 0.6276(3) 0.25594(11) 0.0853(19) Uani 1 1 d . . . . .
H10A H 0.327004 0.593041 0.250886 0.128 Uiso 1 1 calc R . . . .
H10B H 0.288421 0.593838 0.262511 0.128 Uiso 1 1 calc R . . . .
H10C H 0.291234 0.659011 0.236828 0.128 Uiso 1 1 calc R . . . .
C108 C 0.36047(17) 0.7371(3) 0.27411(12) 0.0748(15) Uani 1 1 d . . . . .
H10D H 0.380306 0.702513 0.269169 0.112 Uiso 1 1 calc R . . . .
H10E H 0.345020 0.769398 0.255084 0.112 Uiso 1 1 calc R . . . .
H10F H 0.375353 0.773199 0.292033 0.112 Uiso 1 1 calc R . . . .
C109 C 0.29989(14) 0.7382(3) 0.29115(11) 0.0604(12) Uani 1 1 d . . . . .
H10G H 0.280699 0.704268 0.297177 0.091 Uiso 1 1 calc R . . . .
H10H H 0.314703 0.774243 0.309088 0.091 Uiso 1 1 calc R . . . .
H10I H 0.284370 0.770441 0.272138 0.091 Uiso 1 1 calc R . . . .
C110 C 0.42458(11) 0.55492(18) 0.40088(8) 0.0324(7) Uani 1 1 d . . . . .
C111 C 0.45156(13) 0.5380(2) 0.43619(9) 0.0487(10) Uani 1 1 d . . . . .
C112 C 0.49416(16) 0.5748(4) 0.44506(13) 0.0876(19) Uani 1 1 d . . . . .
H11A H 0.507087 0.555160 0.430177 0.131 Uiso 1 1 calc R . . . .
H11B H 0.491804 0.633763 0.443604 0.131 Uiso 1 1 calc R . . . .
H11C H 0.511209 0.559253 0.467143 0.131 Uiso 1 1 calc R . . . .
C113 C 0.45464(16) 0.4454(3) 0.43774(11) 0.0678(14) Uani 1 1 d . . . . .
H11D H 0.426892 0.422176 0.431963 0.102 Uiso 1 1 calc R . . . .
H11E H 0.467249 0.426196 0.422594 0.102 Uiso 1 1 calc R . . . .
H11F H 0.471739 0.428660 0.459661 0.102 Uiso 1 1 calc R . . . .
C114 C 0.4304(2) 0.5673(4) 0.45895(11) 0.0892(19) Uani 1 1 d . . . . .
H11G H 0.402924 0.542789 0.452759 0.134 Uiso 1 1 calc R . . . .
H11H H 0.447097 0.551770 0.481117 0.134 Uiso 1 1 calc R . . . .
H11I H 0.427692 0.626280 0.457577 0.134 Uiso 1 1 calc R . . . .
C3 C 0.56964(18) 0.6152(5) 0.32416(18) 0.0706(15) Uani 0.691(10) 1 d D U P A 1
H3A H 0.586829 0.662981 0.325343 0.106 Uiso 0.691(10) 1 calc R . P A 1
H3B H 0.586659 0.572290 0.337741 0.106 Uiso 0.691(10) 1 calc R . P A 1
H3C H 0.557818 0.596433 0.301784 0.106 Uiso 0.691(10) 1 calc R . P A 1
C5 C 0.5526(2) 0.6581(5) 0.37214(13) 0.0734(15) Uani 0.691(10) 1 d D U P A 1
H5A H 0.530058 0.671985 0.379529 0.110 Uiso 0.691(10) 1 calc R . P A 1
H5B H 0.567822 0.611508 0.384334 0.110 Uiso 0.691(10) 1 calc R . P A 1
H5C H 0.571435 0.704240 0.375546 0.110 Uiso 0.691(10) 1 calc R . P A 1
C7 C 0.5101(2) 0.7097(4) 0.3172(2) 0.0805(16) Uani 0.691(10) 1 d D U P A 1
H7A H 0.487886 0.722961 0.325042 0.121 Uiso 0.691(10) 1 calc R . P A 1
H7B H 0.528634 0.756213 0.320311 0.121 Uiso 0.691(10) 1 calc R . P A 1
H7C H 0.498186 0.696238 0.294215 0.121 Uiso 0.691(10) 1 calc R . P A 1
C11 C 0.4323(2) 0.3476(4) 0.23327(15) 0.0883(15) Uani 0.797(5) 1 d D U P B 1
H11J H 0.439233 0.297819 0.246024 0.132 Uiso 0.797(5) 1 calc R . P B 1
H11K H 0.416503 0.334296 0.210685 0.132 Uiso 0.797(5) 1 calc R . P B 1
H11L H 0.457876 0.375587 0.234775 0.132 Uiso 0.797(5) 1 calc R . P B 1
C13 C 0.3960(2) 0.4793(4) 0.22634(15) 0.0920(16) Uani 0.797(5) 1 d D U P B 1
H13A H 0.379399 0.514476 0.234639 0.138 Uiso 0.797(5) 1 calc R . P B 1
H13B H 0.421527 0.507219 0.227853 0.138 Uiso 0.797(5) 1 calc R . P B 1
H13C H 0.380154 0.465927 0.203762 0.138 Uiso 0.797(5) 1 calc R . P B 1
C15 C 0.36674(19) 0.3591(4) 0.24348(17) 0.0957(16) Uani 0.797(5) 1 d D U P B 1
H15A H 0.350179 0.394223 0.251803 0.144 Uiso 0.797(5) 1 calc R . P B 1
H15B H 0.351017 0.346292 0.220819 0.144 Uiso 0.797(5) 1 calc R . P B 1
H15C H 0.373336 0.309006 0.256068 0.144 Uiso 0.797(5) 1 calc R . P B 1
C19 C 0.6202(3) 0.2091(6) 0.3196(3) 0.0910(16) Uani 0.682(6) 1 d . U P C 1
H19A H 0.605370 0.158510 0.319446 0.137 Uiso 0.682(6) 1 calc R . P C 1
H19B H 0.636713 0.203251 0.305992 0.137 Uiso 0.682(6) 1 calc R . P C 1
H19C H 0.638390 0.221507 0.341756 0.137 Uiso 0.682(6) 1 calc R . P C 1
C21 C 0.6109(3) 0.3558(6) 0.3068(3) 0.0908(16) Uani 0.682(6) 1 d . U P C 1
H21A H 0.589819 0.397779 0.298317 0.136 Uiso 0.682(6) 1 calc R . P C 1
H21B H 0.629038 0.369890 0.328727 0.136 Uiso 0.682(6) 1 calc R . P C 1
H21C H 0.627361 0.351634 0.292963 0.136 Uiso 0.682(6) 1 calc R . P C 1
C23 C 0.5613(3) 0.2594(6) 0.2712(2) 0.0956(17) Uani 0.682(6) 1 d . U P C 1
H23A H 0.541653 0.304081 0.263543 0.143 Uiso 0.682(6) 1 calc R . P C 1
H23B H 0.578229 0.255368 0.257791 0.143 Uiso 0.682(6) 1 calc R . P C 1
H23C H 0.546110 0.208785 0.269892 0.143 Uiso 0.682(6) 1 calc R . P C 1
C27 C 0.5806(3) 0.3503(7) 0.46254(18) 0.0916(16) Uani 0.486(6) 1 d D U P D 1
H27A H 0.557169 0.387402 0.458425 0.137 Uiso 0.486(6) 1 calc R . P D 1
H27B H 0.571715 0.295210 0.464832 0.137 Uiso 0.486(6) 1 calc R . P D 1
H27C H 0.603015 0.366302 0.482432 0.137 Uiso 0.486(6) 1 calc R . P D 1
C29 C 0.6095(3) 0.4393(4) 0.4310(2) 0.0941(17) Uani 0.486(6) 1 d D U P D 1
H29A H 0.619289 0.441404 0.412903 0.141 Uiso 0.486(6) 1 calc R . P D 1
H29B H 0.586149 0.476403 0.426865 0.141 Uiso 0.486(6) 1 calc R . P D 1
H29C H 0.631984 0.455191 0.450864 0.141 Uiso 0.486(6) 1 calc R . P D 1
C31 C 0.6320(2) 0.2963(6) 0.4407(2) 0.0931(17) Uani 0.486(6) 1 d D U P D 1
H31A H 0.641696 0.298644 0.422584 0.140 Uiso 0.486(6) 1 calc R . P D 1
H31B H 0.654573 0.312158 0.460577 0.140 Uiso 0.486(6) 1 calc R . P D 1
H31C H 0.623273 0.241067 0.442977 0.140 Uiso 0.486(6) 1 calc R . P D 1
C35 C 0.5764(4) -0.0796(7) 0.3687(3) 0.090(2) Uani 0.392(11) 1 d D U P E 1
H35A H 0.550315 -0.104772 0.367386 0.136 Uiso 0.392(11) 1 calc R . P E 1
H35B H 0.572374 -0.049986 0.348699 0.136 Uiso 0.392(11) 1 calc R . P E 1
H35C H 0.597452 -0.121557 0.371668 0.136 Uiso 0.392(11) 1 calc R . P E 1
C37 C 0.5954(4) -0.0653(9) 0.4284(2) 0.090(2) Uani 0.392(11) 1 d D U P E 1
H37A H 0.569015 -0.090669 0.426324 0.134 Uiso 0.392(11) 1 calc R . P E 1
H37B H 0.616784 -0.106973 0.432601 0.134 Uiso 0.392(11) 1 calc R . P E 1
H37C H 0.603321 -0.026639 0.446244 0.134 Uiso 0.392(11) 1 calc R . P E 1
C39 C 0.6314(3) 0.0187(8) 0.3997(4) 0.0899(19) Uani 0.392(11) 1 d D U P E 1
H39A H 0.652935 -0.022649 0.403728 0.135 Uiso 0.392(11) 1 calc R . P E 1
H39B H 0.627877 0.046792 0.379491 0.135 Uiso 0.392(11) 1 calc R . P E 1
H39C H 0.639548 0.057562 0.417502 0.135 Uiso 0.392(11) 1 calc R . P E 1
C44 C 0.4110(2) -0.0337(5) 0.28597(19) 0.1031(19) Uani 0.688(6) 1 d D U P F 1
H44A H 0.389119 -0.015086 0.293405 0.155 Uiso 0.688(6) 1 calc R . P F 1
H44B H 0.398619 -0.051046 0.263431 0.155 Uiso 0.688(6) 1 calc R . P F 1
H44C H 0.425661 -0.079203 0.299309 0.155 Uiso 0.688(6) 1 calc R . P F 1
C46 C 0.4747(2) 0.0054(5) 0.27715(19) 0.1006(18) Uani 0.688(6) 1 d D U P F 1
H46A H 0.494259 0.049395 0.278868 0.151 Uiso 0.688(6) 1 calc R . P F 1
H46B H 0.489315 -0.040180 0.290506 0.151 Uiso 0.688(6) 1 calc R . P F 1
H46C H 0.462273 -0.012022 0.254628 0.151 Uiso 0.688(6) 1 calc R . P F 1
C48 C 0.4179(3) 0.1026(5) 0.26669(19) 0.1075(19) Uani 0.688(6) 1 d D U P F 1
H48A H 0.437005 0.147434 0.268156 0.161 Uiso 0.688(6) 1 calc R . P F 1
H48B H 0.406489 0.083098 0.244407 0.161 Uiso 0.688(6) 1 calc R . P F 1
H48C H 0.395406 0.121336 0.273306 0.161 Uiso 0.688(6) 1 calc R . P F 1
C52 C 0.4112(2) -0.2268(3) 0.42036(15) 0.0637(14) Uani 0.644(7) 1 d D U P G 1
H52A H 0.386387 -0.201726 0.421862 0.096 Uiso 0.644(7) 1 calc R . P G 1
H52B H 0.405938 -0.284263 0.415192 0.096 Uiso 0.644(7) 1 calc R . P G 1
H52C H 0.434259 -0.221104 0.441018 0.096 Uiso 0.644(7) 1 calc R . P G 1
C54 C 0.46083(19) -0.2238(4) 0.39129(19) 0.0700(14) Uani 0.644(7) 1 d D U P G 1
H54A H 0.483783 -0.219328 0.412062 0.105 Uiso 0.644(7) 1 calc R . P G 1
H54B H 0.455408 -0.280880 0.385502 0.105 Uiso 0.644(7) 1 calc R . P G 1
H54C H 0.468115 -0.195888 0.374660 0.105 Uiso 0.644(7) 1 calc R . P G 1
C56 C 0.3858(2) -0.1911(4) 0.36190(14) 0.0788(16) Uani 0.644(7) 1 d D U P G 1
H56A H 0.361411 -0.165986 0.364108 0.118 Uiso 0.644(7) 1 calc R . P G 1
H56B H 0.392701 -0.163017 0.345105 0.118 Uiso 0.644(7) 1 calc R . P G 1
H56C H 0.379994 -0.248009 0.355947 0.118 Uiso 0.644(7) 1 calc R . P G 1
C64 C 0.27014(18) -0.0635(4) 0.44389(16) 0.0883(16) Uani 0.778(7) 1 d D U P H 1
H64A H 0.250715 -0.020319 0.433170 0.132 Uiso 0.778(7) 1 calc R . P H 1
H64B H 0.275635 -0.096711 0.427647 0.132 Uiso 0.778(7) 1 calc R . P H 1
H64C H 0.258121 -0.097307 0.456332 0.132 Uiso 0.778(7) 1 calc R . P H 1
C66 C 0.3022(2) 0.0271(4) 0.49132(15) 0.0810(14) Uani 0.778(7) 1 d D U P H 1
H66A H 0.282357 0.069376 0.480224 0.121 Uiso 0.778(7) 1 calc R . P H 1
H66B H 0.290651 -0.005701 0.504402 0.121 Uiso 0.778(7) 1 calc R . P H 1
H66C H 0.328080 0.051962 0.505298 0.121 Uiso 0.778(7) 1 calc R . P H 1
C68 C 0.34126(19) -0.0927(3) 0.48345(17) 0.0827(15) Uani 0.778(7) 1 d D U P H 1
H68A H 0.367005 -0.068027 0.497859 0.124 Uiso 0.778(7) 1 calc R . P H 1
H68B H 0.329525 -0.126594 0.496052 0.124 Uiso 0.778(7) 1 calc R . P H 1
H68C H 0.347039 -0.125998 0.467367 0.124 Uiso 0.778(7) 1 calc R . P H 1
C72 C 0.2442(4) -0.0344(10) 0.3406(4) 0.0828(17) Uani 0.286(10) 1 d D U P I 1
H72A H 0.231086 0.002611 0.351225 0.124 Uiso 0.286(10) 1 calc R . P I 1
H72B H 0.223209 -0.055911 0.320958 0.124 Uiso 0.286(10) 1 calc R . P I 1
H72C H 0.257160 -0.079068 0.355258 0.124 Uiso 0.286(10) 1 calc R . P I 1
C74 C 0.2973(5) -0.0465(9) 0.3155(4) 0.078(2) Uani 0.286(10) 1 d D U P I 1
H74A H 0.318397 -0.017238 0.310008 0.118 Uiso 0.286(10) 1 calc R . P I 1
H74B H 0.310335 -0.091143 0.330157 0.118 Uiso 0.286(10) 1 calc R . P I 1
H74C H 0.276384 -0.067986 0.295857 0.118 Uiso 0.286(10) 1 calc R . P I 1
C76 C 0.2566(6) 0.0798(7) 0.3092(3) 0.078(2) Uani 0.286(10) 1 d D U P I 1
H76A H 0.243418 0.116740 0.319783 0.118 Uiso 0.286(10) 1 calc R . P I 1
H76B H 0.277613 0.109049 0.303600 0.118 Uiso 0.286(10) 1 calc R . P I 1
H76C H 0.235656 0.058092 0.289567 0.118 Uiso 0.286(10) 1 calc R . P I 1
C90 C 0.3084(2) 0.6549(5) 0.43993(19) 0.1041(19) Uani 0.661(7) 1 d D U P J 1
H90A H 0.331829 0.671567 0.434015 0.156 Uiso 0.661(7) 1 calc R . P J 1
H90B H 0.299410 0.700596 0.449794 0.156 Uiso 0.661(7) 1 calc R . P J 1
H90C H 0.316852 0.610144 0.455331 0.156 Uiso 0.661(7) 1 calc R . P J 1
C92 C 0.2362(2) 0.6018(5) 0.4188(2) 0.0979(18) Uani 0.661(7) 1 d D U P J 1
H92A H 0.226021 0.648316 0.427372 0.147 Uiso 0.661(7) 1 calc R . P J 1
H92B H 0.214069 0.581162 0.399632 0.147 Uiso 0.661(7) 1 calc R . P J 1
H92C H 0.245060 0.559334 0.435224 0.147 Uiso 0.661(7) 1 calc R . P J 1
C94 C 0.2601(3) 0.6968(4) 0.3855(2) 0.1019(19) Uani 0.661(7) 1 d D U P J 1
H94A H 0.283787 0.712987 0.379851 0.153 Uiso 0.661(7) 1 calc R . P J 1
H94B H 0.237470 0.678936 0.366019 0.153 Uiso 0.661(7) 1 calc R . P J 1
H94C H 0.250828 0.742864 0.394959 0.153 Uiso 0.661(7) 1 calc R . P J 1
C97 C 0.23287(18) 0.3976(4) 0.29438(13) 0.0974(13) Uani 0.613(5) 1 d D U P K 1
C102 C 0.2101(3) 0.4773(5) 0.2815(2) 0.1057(17) Uani 0.613(5) 1 d D U P K 1
H10J H 0.229639 0.516818 0.278857 0.159 Uiso 0.613(5) 1 calc R . P K 1
H10K H 0.187957 0.467637 0.260640 0.159 Uiso 0.613(5) 1 calc R . P K 1
H10L H 0.198146 0.498176 0.296823 0.159 Uiso 0.613(5) 1 calc R . P K 1
C103 C 0.2025(3) 0.3348(6) 0.2987(2) 0.1016(16) Uani 0.613(5) 1 d D U P K 1
H10M H 0.217328 0.284305 0.306869 0.152 Uiso 0.613(5) 1 calc R . P K 1
H10N H 0.190587 0.355395 0.314025 0.152 Uiso 0.613(5) 1 calc R . P K 1
H10O H 0.180398 0.324857 0.277842 0.152 Uiso 0.613(5) 1 calc R . P K 1
C104 C 0.2527(3) 0.3653(6) 0.2709(2) 0.1052(16) Uani 0.613(5) 1 d D U P K 1
H10P H 0.271930 0.405616 0.268354 0.158 Uiso 0.613(5) 1 calc R . P K 1
H10Q H 0.267717 0.315233 0.279545 0.158 Uiso 0.613(5) 1 calc R . P K 1
H10R H 0.231018 0.354412 0.249945 0.158 Uiso 0.613(5) 1 calc R . P K 1
C4 C 0.5749(3) 0.5998(9) 0.3354(4) 0.0690(19) Uani 0.309(10) 1 d D U P A 2
H4A H 0.568385 0.561106 0.317622 0.103 Uiso 0.309(10) 1 calc R . P A 2
H4B H 0.592667 0.642584 0.332434 0.103 Uiso 0.309(10) 1 calc R . P A 2
H4C H 0.589252 0.571907 0.355876 0.103 Uiso 0.309(10) 1 calc R . P A 2
C6 C 0.5441(5) 0.6978(8) 0.3637(3) 0.0762(17) Uani 0.309(10) 1 d D U P A 2
H6A H 0.562320 0.740218 0.361108 0.114 Uiso 0.309(10) 1 calc R . P A 2
H6B H 0.518224 0.722039 0.363524 0.114 Uiso 0.309(10) 1 calc R . P A 2
H6C H 0.557778 0.669978 0.384308 0.114 Uiso 0.309(10) 1 calc R . P A 2
C8 C 0.5111(4) 0.6782(9) 0.3037(2) 0.076(2) Uani 0.309(10) 1 d D U P A 2
H8A H 0.505295 0.638614 0.286232 0.114 Uiso 0.309(10) 1 calc R . P A 2
H8B H 0.484988 0.700183 0.303967 0.114 Uiso 0.309(10) 1 calc R . P A 2
H8C H 0.527928 0.722151 0.300182 0.114 Uiso 0.309(10) 1 calc R . P A 2
C12 C 0.4350(5) 0.4433(12) 0.2317(5) 0.0891(18) Uani 0.203(5) 1 d D U P B 2
H12A H 0.463404 0.423882 0.242500 0.134 Uiso 0.203(5) 1 calc R . P B 2
H12B H 0.425824 0.430743 0.208620 0.134 Uiso 0.203(5) 1 calc R . P B 2
H12C H 0.434170 0.501885 0.234556 0.134 Uiso 0.203(5) 1 calc R . P B 2
C14 C 0.3627(3) 0.4325(12) 0.2293(5) 0.0906(19) Uani 0.203(5) 1 d D U P B 2
H14A H 0.361827 0.490943 0.232374 0.136 Uiso 0.203(5) 1 calc R . P B 2
H14B H 0.353653 0.420433 0.206194 0.136 Uiso 0.203(5) 1 calc R . P B 2
H14C H 0.344228 0.405563 0.238396 0.136 Uiso 0.203(5) 1 calc R . P B 2
C16 C 0.4078(7) 0.3113(4) 0.2413(5) 0.0906(19) Uani 0.203(5) 1 d D U P B 2
H16A H 0.436116 0.291525 0.252186 0.136 Uiso 0.203(5) 1 calc R . P B 2
H16B H 0.389333 0.284471 0.250424 0.136 Uiso 0.203(5) 1 calc R . P B 2
H16C H 0.398757 0.299342 0.218222 0.136 Uiso 0.203(5) 1 calc R . P B 2
C20 C 0.6342(6) 0.2843(13) 0.3378(5) 0.0925(19) Uani 0.318(6) 1 d . U P C 2
H20A H 0.635909 0.242775 0.353877 0.139 Uiso 0.318(6) 1 calc R . P C 2
H20B H 0.657188 0.277650 0.330126 0.139 Uiso 0.318(6) 1 calc R . P C 2
H20C H 0.635732 0.337915 0.347464 0.139 Uiso 0.318(6) 1 calc R . P C 2
C22 C 0.5855(7) 0.3322(13) 0.2834(5) 0.0915(18) Uani 0.318(6) 1 d . U P C 2
H22A H 0.581599 0.385616 0.291317 0.137 Uiso 0.318(6) 1 calc R . P C 2
H22B H 0.610377 0.332626 0.277825 0.137 Uiso 0.318(6) 1 calc R . P C 2
H22C H 0.561401 0.318607 0.264247 0.137 Uiso 0.318(6) 1 calc R . P C 2
C24 C 0.5965(7) 0.1880(13) 0.2992(6) 0.0903(18) Uani 0.318(6) 1 d . U P C 2
H24A H 0.599227 0.153610 0.317782 0.135 Uiso 0.318(6) 1 calc R . P C 2
H24B H 0.572674 0.170160 0.280565 0.135 Uiso 0.318(6) 1 calc R . P C 2
H24C H 0.621650 0.184180 0.294142 0.135 Uiso 0.318(6) 1 calc R . P C 2
C28 C 0.5791(3) 0.4120(6) 0.4533(2) 0.0932(17) Uani 0.514(6) 1 d D U P D 2
H28A H 0.557313 0.385472 0.458832 0.140 Uiso 0.514(6) 1 calc R . P D 2
H28B H 0.601622 0.428297 0.473140 0.140 Uiso 0.514(6) 1 calc R . P D 2
H28C H 0.567771 0.459860 0.440115 0.140 Uiso 0.514(6) 1 calc R . P D 2
C30 C 0.6296(2) 0.3945(6) 0.4259(2) 0.0932(16) Uani 0.514(6) 1 d D U P D 2
H30A H 0.640197 0.356785 0.413801 0.140 Uiso 0.514(6) 1 calc R . P D 2
H30B H 0.618264 0.442364 0.412680 0.140 Uiso 0.514(6) 1 calc R . P D 2
H30C H 0.652115 0.410801 0.445704 0.140 Uiso 0.514(6) 1 calc R . P D 2
C32 C 0.6132(3) 0.2793(5) 0.4551(2) 0.0940(18) Uani 0.514(6) 1 d D U P D 2
H32A H 0.591337 0.253049 0.460608 0.141 Uiso 0.514(6) 1 calc R . P D 2
H32B H 0.623827 0.241501 0.442999 0.141 Uiso 0.514(6) 1 calc R . P D 2
H32C H 0.635734 0.295540 0.474895 0.141 Uiso 0.514(6) 1 calc R . P D 2
C36 C 0.5874(3) -0.0958(5) 0.4162(2) 0.0890(19) Uani 0.608(11) 1 d D U P E 2
H36A H 0.562448 -0.126255 0.403796 0.134 Uiso 0.608(11) 1 calc R . P E 2
H36B H 0.611795 -0.130016 0.420193 0.134 Uiso 0.608(11) 1 calc R . P E 2
H36C H 0.585725 -0.079007 0.436795 0.134 Uiso 0.608(11) 1 calc R . P E 2
C38 C 0.6293(2) 0.0273(5) 0.4159(3) 0.091(2) Uani 0.608(11) 1 d D U P E 2
H38A H 0.631009 0.074855 0.403288 0.137 Uiso 0.608(11) 1 calc R . P E 2
H38B H 0.627884 0.044642 0.436487 0.137 Uiso 0.608(11) 1 calc R . P E 2
H38C H 0.653954 -0.006368 0.419885 0.137 Uiso 0.608(11) 1 calc R . P E 2
C40 C 0.5914(3) -0.0457(6) 0.36429(15) 0.0910(17) Uani 0.608(11) 1 d D U P E 2
H40A H 0.593612 0.002755 0.352363 0.137 Uiso 0.608(11) 1 calc R . P E 2
H40B H 0.615252 -0.080919 0.367255 0.137 Uiso 0.608(11) 1 calc R . P E 2
H40C H 0.565882 -0.074666 0.352134 0.137 Uiso 0.608(11) 1 calc R . P E 2
C43 C 0.3954(2) 0.0176(11) 0.2803(4) 0.104(2) Uani 0.312(6) 1 d D U P F 2
H43A H 0.391336 -0.009946 0.298411 0.156 Uiso 0.312(6) 1 calc R . P F 2
H43B H 0.380068 0.068647 0.275959 0.156 Uiso 0.312(6) 1 calc R . P F 2
H43C H 0.385342 -0.016856 0.261117 0.156 Uiso 0.312(6) 1 calc R . P F 2
C45 C 0.4637(5) -0.0455(6) 0.2939(4) 0.101(2) Uani 0.312(6) 1 d D U P F 2
H45A H 0.460281 -0.073816 0.312150 0.152 Uiso 0.312(6) 1 calc R . P F 2
H45B H 0.452350 -0.078702 0.274462 0.152 Uiso 0.312(6) 1 calc R . P F 2
H45C H 0.493204 -0.035897 0.298600 0.152 Uiso 0.312(6) 1 calc R . P F 2
C47 C 0.4468(5) 0.0771(9) 0.2605(3) 0.103(2) Uani 0.312(6) 1 d D U P F 2
H47A H 0.432282 0.047019 0.240615 0.155 Uiso 0.312(6) 1 calc R . P F 2
H47B H 0.435476 0.131877 0.258583 0.155 Uiso 0.312(6) 1 calc R . P F 2
H47C H 0.476334 0.079836 0.264012 0.155 Uiso 0.312(6) 1 calc R . P F 2
C51 C 0.3896(3) -0.2268(6) 0.4040(3) 0.0719(16) Uani 0.356(7) 1 d D U P G 2
H51A H 0.388236 -0.284189 0.398269 0.108 Uiso 0.356(7) 1 calc R . P G 2
H51B H 0.397079 -0.221361 0.427330 0.108 Uiso 0.356(7) 1 calc R . P G 2
H51C H 0.362642 -0.201588 0.392841 0.108 Uiso 0.356(7) 1 calc R . P G 2
C53 C 0.4640(2) -0.2275(6) 0.4091(3) 0.0686(19) Uani 0.356(7) 1 d D U P G 2
H53A H 0.485325 -0.196369 0.404660 0.103 Uiso 0.356(7) 1 calc GR . P G 2
H53B H 0.462341 -0.281841 0.400001 0.103 Uiso 0.356(7) 1 calc GR . P G 2
H53C H 0.471002 -0.231404 0.432471 0.103 Uiso 0.356(7) 1 calc GR . P G 2
C55 C 0.4092(4) -0.1866(7) 0.35718(12) 0.0728(16) Uani 0.356(7) 1 d D U P G 2
H55A H 0.430385 -0.159737 0.350963 0.109 Uiso 0.356(7) 1 calc R . P G 2
H55B H 0.406121 -0.242678 0.349628 0.109 Uiso 0.356(7) 1 calc R . P G 2
H55C H 0.382802 -0.158225 0.347416 0.109 Uiso 0.356(7) 1 calc R . P G 2
C65 C 0.26341(16) -0.0236(12) 0.4548(5) 0.0812(18) Uani 0.222(7) 1 d D U P H 2
H65A H 0.251741 -0.041287 0.432264 0.122 Uiso 0.222(7) 1 calc R . P H 2
H65B H 0.253731 -0.059367 0.468120 0.122 Uiso 0.222(7) 1 calc R . P H 2
H65C H 0.254500 0.031865 0.456464 0.122 Uiso 0.222(7) 1 calc R . P H 2
C67 C 0.3292(6) 0.0008(12) 0.50150(19) 0.0825(18) Uani 0.222(7) 1 d D U P H 2
H67A H 0.318719 -0.033424 0.514823 0.124 Uiso 0.222(7) 1 calc R . P H 2
H67B H 0.359396 -0.003778 0.509043 0.124 Uiso 0.222(7) 1 calc R . P H 2
H67C H 0.321518 0.057093 0.503158 0.124 Uiso 0.222(7) 1 calc R . P H 2
C69 C 0.3248(6) -0.1121(5) 0.4631(5) 0.0823(18) Uani 0.222(7) 1 d D U P H 2
H69A H 0.312608 -0.129095 0.440487 0.123 Uiso 0.222(7) 1 calc R . P H 2
H69B H 0.355023 -0.113083 0.470024 0.123 Uiso 0.222(7) 1 calc R . P H 2
H69C H 0.315935 -0.149037 0.476529 0.123 Uiso 0.222(7) 1 calc R . P H 2
C73 C 0.2643(3) -0.0677(4) 0.34370(16) 0.0861(18) Uani 0.714(10) 1 d D U P I 2
H73A H 0.289080 -0.098200 0.356318 0.129 Uiso 0.714(10) 1 calc R . P I 2
H73B H 0.248139 -0.055441 0.357223 0.129 Uiso 0.714(10) 1 calc R . P I 2
H73C H 0.247447 -0.099983 0.325118 0.129 Uiso 0.714(10) 1 calc R . P I 2
C75 C 0.3022(2) -0.0091(5) 0.31127(15) 0.0781(16) Uani 0.714(10) 1 d D U P I 2
H75A H 0.326814 -0.039917 0.324035 0.117 Uiso 0.714(10) 1 calc R . P I 2
H75B H 0.285407 -0.041271 0.292641 0.117 Uiso 0.714(10) 1 calc R . P I 2
H75C H 0.310680 0.041148 0.303783 0.117 Uiso 0.714(10) 1 calc R . P I 2
C77 C 0.2387(2) 0.0584(4) 0.31242(16) 0.0826(17) Uani 0.714(10) 1 d D U P I 2
H77A H 0.222576 0.070996 0.325889 0.124 Uiso 0.714(10) 1 calc R . P I 2
H77B H 0.247117 0.108774 0.304933 0.124 Uiso 0.714(10) 1 calc R . P I 2
H77C H 0.221844 0.026355 0.293792 0.124 Uiso 0.714(10) 1 calc R . P I 2
C91 C 0.2843(5) 0.6215(9) 0.44617(18) 0.100(2) Uani 0.339(7) 1 d D U P J 2
H91A H 0.276243 0.568376 0.451582 0.151 Uiso 0.339(7) 1 calc R . P J 2
H91B H 0.314295 0.628430 0.456863 0.151 Uiso 0.339(7) 1 calc R . P J 2
H91C H 0.269959 0.663759 0.453452 0.151 Uiso 0.339(7) 1 calc R . P J 2
C93 C 0.2263(2) 0.6151(9) 0.3929(4) 0.100(2) Uani 0.339(7) 1 d D U P J 2
H93A H 0.219085 0.619197 0.369492 0.150 Uiso 0.339(7) 1 calc R . P J 2
H93B H 0.218725 0.561502 0.398241 0.150 Uiso 0.339(7) 1 calc R . P J 2
H93C H 0.211346 0.656529 0.399994 0.150 Uiso 0.339(7) 1 calc R . P J 2
C95 C 0.2852(5) 0.7101(5) 0.4010(4) 0.099(2) Uani 0.339(7) 1 d D U P J 2
H95A H 0.277574 0.713489 0.377526 0.149 Uiso 0.339(7) 1 calc R . P J 2
H95B H 0.270773 0.752586 0.408118 0.149 Uiso 0.339(7) 1 calc R . P J 2
H95C H 0.315109 0.717258 0.411530 0.149 Uiso 0.339(7) 1 calc R . P J 2
C98 C 0.2294(3) 0.3890(6) 0.29786(19) 0.0977(14) Uani 0.387(5) 1 d D U P K 2
C99 C 0.1879(4) 0.3979(10) 0.3027(3) 0.1025(16) Uani 0.387(5) 1 d D U P K 2
H99A H 0.165481 0.377590 0.283593 0.154 Uiso 0.387(5) 1 calc R . P K 2
H99B H 0.188686 0.366732 0.321653 0.154 Uiso 0.387(5) 1 calc R . P K 2
H99C H 0.182988 0.454959 0.305944 0.154 Uiso 0.387(5) 1 calc R . P K 2
C100 C 0.2383(4) 0.2987(8) 0.2949(3) 0.1049(17) Uani 0.387(5) 1 d D U P K 2
H10S H 0.215876 0.275169 0.276642 0.157 Uiso 0.387(5) 1 calc R . P K 2
H10T H 0.264508 0.292978 0.291418 0.157 Uiso 0.387(5) 1 calc R . P K 2
H10U H 0.240239 0.270631 0.314780 0.157 Uiso 0.387(5) 1 calc R . P K 2
C101 C 0.2271(4) 0.4333(9) 0.2668(3) 0.1012(17) Uani 0.387(5) 1 d D U P K 2
H10V H 0.203491 0.412886 0.248631 0.152 Uiso 0.387(5) 1 calc R . P K 2
H10W H 0.223624 0.491380 0.269371 0.152 Uiso 0.387(5) 1 calc R . P K 2
H10X H 0.252663 0.423982 0.262759 0.152 Uiso 0.387(5) 1 calc R . P K 2
I1 I 0.37283(18) 0.2110(4) 0.33512(13) 0.0993(17) Uani 0.0902(13) 1 d D U P L 1
I2 I 0.3247(3) 0.2977(4) 0.28826(17) 0.150(3) Uani 0.0902(13) 1 d D U P L 1
I3 I 0.3918(2) 0.2540(5) 0.3318(2) 0.107(2) Uani 0.0677(11) 1 d D U P M 2
I4 I 0.3123(2) 0.2472(6) 0.3043(2) 0.131(2) Uani 0.0677(11) 1 d D U P M 2
I5 I 0.3556(9) 0.2526(18) 0.3391(5) 0.112(2) Uani 0.0200(8) 1 d D U P N 3
I6 I 0.3776(8) 0.2325(16) 0.2900(5) 0.111(3) Uani 0.0200(8) 1 d D U P N 3


_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 1.9105(18) . ?
Cr1 F8 1.9155(19) . ?
Cr1 O1 1.941(2) . ?
Cr1 O3 1.963(2) . ?
Cr1 O30 1.950(2) . ?
Cr1 O32 1.959(2) . ?
Cr2 F1 1.9007(19) . ?
Cr2 F2 1.9050(19) . ?
Cr2 O2 1.952(3) . ?
Cr2 O4 1.954(3) . ?
Cr2 O5 1.951(3) . ?
Cr2 O7 1.959(3) . ?
Cr3 F2 1.9021(18) . ?
Cr3 F3 1.9056(19) . ?
Cr3 O6 1.953(3) . ?
Cr3 O8 1.956(3) . ?
Cr3 O9 1.948(3) . ?
Cr3 O11 1.950(3) . ?
Cr4 F3 1.9160(19) . ?
Cr4 F4 1.9134(19) . ?
Cr4 O10 1.950(3) . ?
Cr4 O12 1.954(3) . ?
Cr4 O13 1.941(3) . ?
Cr4 O15 1.945(3) . ?
Cr5 F4 1.9188(19) . ?
Cr5 F5 1.9083(18) . ?
Cr5 O14 1.947(2) . ?
Cr5 O16 1.949(2) . ?
Cr5 O17 1.961(3) . ?
Cr5 O19 1.962(2) . ?
Cr6 F5 1.9026(19) . ?
Cr6 F6 1.9042(19) . ?
Cr6 O18 1.951(3) . ?
Cr6 O20 1.952(3) . ?
Cr6 O21 1.947(3) . ?
Cr6 O23 1.966(2) . ?
Cr7 F6 1.9089(19) . ?
Cr7 F7 1.8966(18) . ?
Cr7 O22 1.955(2) . ?
Cr7 O24 1.950(2) . ?
Cr7 O25 1.957(3) . ?
Cr7 O27 1.952(2) . ?
Cr8 F7 1.9091(18) . ?
Cr8 F8 1.9161(19) . ?
Cr8 O26 1.952(3) . ?
Cr8 O28 1.956(2) . ?
Cr8 O29 1.949(2) . ?
Cr8 O31 1.957(2) . ?
O1 C1 1.245(4) . ?
O2 C1 1.249(4) . ?
O3 C9 1.250(4) . ?
O4 C9 1.253(4) . ?
O5 C17 1.234(5) . ?
O6 C17 1.232(5) . ?
O7 C25 1.242(5) . ?
O8 C25 1.245(5) . ?
O9 C33 1.234(5) . ?
O10 C33 1.218(5) . ?
O11 C41 1.240(5) . ?
O12 C41 1.244(5) . ?
O13 C49 1.243(5) . ?
O14 C49 1.249(5) . ?
O15 C57 1.246(4) . ?
O16 C57 1.244(4) . ?
O17 C62 1.236(5) . ?
O18 C62 1.255(4) . ?
O19 C70 1.242(4) . ?
O20 C70 1.256(4) . ?
O21 C78 1.249(4) . ?
O22 C78 1.254(4) . ?
O23 C83 1.256(4) . ?
O24 C83 1.253(4) . ?
O25 C88 1.254(4) . ?
O26 C88 1.248(5) . ?
O27 C96 1.248(5) . ?
O28 C96 1.243(5) . ?
O29 C105 1.251(4) . ?
O30 C105 1.250(4) . ?
O31 C110 1.242(4) . ?
O32 C110 1.254(4) . ?
C1 C2 1.533(3) . ?
C2 C3 1.532(3) . ?
C2 C5 1.538(3) . ?
C2 C7 1.535(3) . ?
C2 C4 1.534(3) . ?
C2 C6 1.531(3) . ?
C2 C8 1.534(3) . ?
C9 C10 1.521(3) . ?
C10 C11 1.520(3) . ?
C10 C13 1.521(3) . ?
C10 C15 1.522(3) . ?
C10 C12 1.521(3) . ?
C10 C14 1.521(3) . ?
C10 C16 1.521(3) . ?
C17 C18 1.522(6) . ?
C18 C19 1.477(10) . ?
C18 C21 1.521(11) . ?
C18 C23 1.569(11) . ?
C18 C20 1.65(2) . ?
C18 C22 1.38(2) . ?
C18 C24 1.52(2) . ?
C25 C26 1.522(3) . ?
C26 C27 1.520(4) . ?
C26 C29 1.523(4) . ?
C26 C31 1.521(4) . ?
C26 C28 1.521(4) . ?
C26 C30 1.520(4) . ?
C26 C32 1.523(4) . ?
C33 C34 1.525(3) . ?
C34 C35 1.525(3) . ?
C34 C37 1.525(3) . ?
C34 C39 1.524(3) . ?
C34 C36 1.524(3) . ?
C34 C38 1.525(3) . ?
C34 C40 1.525(3) . ?
C41 C42 1.515(3) . ?
C42 C44 1.513(4) . ?
C42 C46 1.514(4) . ?
C42 C48 1.517(4) . ?
C42 C43 1.515(4) . ?
C42 C45 1.516(4) . ?
C42 C47 1.513(4) . ?
C49 C50 1.527(3) . ?
C50 C52 1.529(3) . ?
C50 C54 1.524(3) . ?
C50 C56 1.525(3) . ?
C50 C51 1.525(3) . ?
C50 C53 1.528(3) . ?
C50 C55 1.528(3) . ?
C57 C58 1.521(5) . ?
C58 C59 1.521(7) . ?
C58 C60 1.523(7) . ?
C58 C61 1.538(7) . ?
C62 C63 1.525(3) . ?
C63 C64 1.524(3) . ?
C63 C66 1.526(3) . ?
C63 C68 1.524(3) . ?
C63 C65 1.525(3) . ?
C63 C67 1.524(3) . ?
C63 C69 1.525(3) . ?
C70 C71 1.521(3) . ?
C71 C72 1.520(3) . ?
C71 C74 1.519(3) . ?
C71 C76 1.522(3) . ?
C71 C73 1.521(3) . ?
C71 C75 1.521(3) . ?
C71 C77 1.517(3) . ?
C78 C79 1.526(5) . ?
C79 C80 1.513(7) . ?
C79 C81 1.526(8) . ?
C79 C82 1.527(7) . ?
C83 C84 1.515(5) . ?
C84 C85 1.499(8) . ?
C84 C86 1.512(7) . ?
C84 C87 1.529(8) . ?
C88 C89 1.524(3) . ?
C89 C90 1.526(4) . ?
C89 C92 1.523(4) . ?
C89 C94 1.525(4) . ?
C89 C91 1.524(4) . ?
C89 C93 1.525(4) . ?
C89 C95 1.524(4) . ?
C96 C97 1.538(5) . ?
C96 C98 1.540(7) . ?
C105 C106 1.530(5) . ?
C106 C107 1.532(6) . ?
C106 C108 1.516(6) . ?
C106 C109 1.514(6) . ?
C110 C111 1.535(5) . ?
C111 C112 1.513(6) . ?
C111 C113 1.537(6) . ?
C111 C114 1.529(7) . ?
C97 C102 1.538(5) . ?
C97 C103 1.538(5) . ?
C97 C104 1.539(5) . ?
C98 C99 1.540(7) . ?
C98 C100 1.541(7) . ?
C98 C101 1.540(7) . ?
I1 I2 2.583(7) . ?
I3 I4 2.583(7) . ?
I5 I6 2.582(7) . ?

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 90.75(8) . . ?
F1 Cr1 O1 92.82(9) . . ?
F1 Cr1 O3 90.33(9) . . ?
F1 Cr1 O30 177.34(10) . . ?
F1 Cr1 O32 85.18(9) . . ?
F8 Cr1 O1 175.69(10) . . ?
F8 Cr1 O3 90.12(10) . . ?
F8 Cr1 O30 90.02(9) . . ?
F8 Cr1 O32 90.00(9) . . ?
O1 Cr1 O3 92.26(11) . . ?
O1 Cr1 O30 86.53(10) . . ?
O1 Cr1 O32 87.90(11) . . ?
O30 Cr1 O3 87.12(10) . . ?
O30 Cr1 O32 97.37(10) . . ?
O32 Cr1 O3 175.51(10) . . ?
F1 Cr2 F2 89.19(8) . . ?
F1 Cr2 O2 92.08(10) . . ?
F1 Cr2 O4 90.75(9) . . ?
F1 Cr2 O5 178.47(11) . . ?
F1 Cr2 O7 90.66(11) . . ?
F2 Cr2 O2 178.31(11) . . ?
F2 Cr2 O4 89.35(10) . . ?
F2 Cr2 O5 91.98(10) . . ?
F2 Cr2 O7 91.87(10) . . ?
O2 Cr2 O4 91.75(13) . . ?
O2 Cr2 O7 87.00(13) . . ?
O4 Cr2 O7 178.15(13) . . ?
O5 Cr2 O2 86.77(12) . . ?
O5 Cr2 O4 88.27(12) . . ?
O5 Cr2 O7 90.29(14) . . ?
F2 Cr3 F3 90.47(8) . . ?
F2 Cr3 O6 91.06(11) . . ?
F2 Cr3 O8 92.20(10) . . ?
F2 Cr3 O9 176.57(11) . . ?
F2 Cr3 O11 89.97(11) . . ?
F3 Cr3 O6 178.19(10) . . ?
F3 Cr3 O8 90.45(11) . . ?
F3 Cr3 O9 92.91(11) . . ?
F3 Cr3 O11 90.68(10) . . ?
O6 Cr3 O8 90.44(14) . . ?
O9 Cr3 O6 85.57(13) . . ?
O9 Cr3 O8 87.20(14) . . ?
O9 Cr3 O11 90.57(15) . . ?
O11 Cr3 O6 88.36(14) . . ?
O11 Cr3 O8 177.54(13) . . ?
F3 Cr4 O10 92.27(10) . . ?
F3 Cr4 O12 90.34(10) . . ?
F3 Cr4 O13 176.61(11) . . ?
F3 Cr4 O15 87.44(10) . . ?
F4 Cr4 F3 91.99(8) . . ?
F4 Cr4 O10 175.59(11) . . ?
F4 Cr4 O12 90.01(11) . . ?
F4 Cr4 O13 90.54(11) . . ?
F4 Cr4 O15 90.56(10) . . ?
O10 Cr4 O12 91.13(14) . . ?
O13 Cr4 O10 85.26(13) . . ?
O13 Cr4 O12 87.39(13) . . ?
O13 Cr4 O15 94.81(13) . . ?
O15 Cr4 O10 88.48(13) . . ?
O15 Cr4 O12 177.72(12) . . ?
F4 Cr5 O14 92.01(10) . . ?
F4 Cr5 O16 90.21(10) . . ?
F4 Cr5 O17 178.03(10) . . ?
F4 Cr5 O19 90.32(10) . . ?
F5 Cr5 F4 89.91(8) . . ?
F5 Cr5 O14 177.34(10) . . ?
F5 Cr5 O16 87.53(10) . . ?
F5 Cr5 O17 91.74(10) . . ?
F5 Cr5 O19 91.23(9) . . ?
O14 Cr5 O16 94.30(11) . . ?
O14 Cr5 O17 86.39(12) . . ?
O14 Cr5 O19 86.91(11) . . ?
O16 Cr5 O17 88.78(11) . . ?
O16 Cr5 O19 178.66(11) . . ?
O17 Cr5 O19 90.73(12) . . ?
F5 Cr6 F6 89.91(8) . . ?
F5 Cr6 O18 93.05(10) . . ?
F5 Cr6 O20 91.51(10) . . ?
F5 Cr6 O21 179.75(11) . . ?
F5 Cr6 O23 89.07(10) . . ?
F6 Cr6 O18 177.04(10) . . ?
F6 Cr6 O20 90.26(10) . . ?
F6 Cr6 O21 90.01(10) . . ?
F6 Cr6 O23 92.50(9) . . ?
O18 Cr6 O20 89.54(12) . . ?
O18 Cr6 O23 87.68(11) . . ?
O20 Cr6 O23 177.18(11) . . ?
O21 Cr6 O18 87.03(11) . . ?
O21 Cr6 O20 88.26(12) . . ?
O21 Cr6 O23 91.16(12) . . ?
F6 Cr7 O22 92.33(9) . . ?
F6 Cr7 O24 90.96(10) . . ?
F6 Cr7 O25 178.41(10) . . ?
F6 Cr7 O27 89.27(10) . . ?
F7 Cr7 F6 89.12(8) . . ?
F7 Cr7 O22 177.81(10) . . ?
F7 Cr7 O24 90.60(9) . . ?
F7 Cr7 O25 91.78(10) . . ?
F7 Cr7 O27 91.15(9) . . ?
O22 Cr7 O25 86.81(11) . . ?
O24 Cr7 O22 91.01(11) . . ?
O24 Cr7 O25 87.73(11) . . ?
O24 Cr7 O27 178.24(11) . . ?
O27 Cr7 O22 87.24(11) . . ?
O27 Cr7 O25 92.02(12) . . ?
F7 Cr8 F8 89.30(8) . . ?
F7 Cr8 O26 93.58(9) . . ?
F7 Cr8 O28 90.26(10) . . ?
F7 Cr8 O29 177.94(10) . . ?
F7 Cr8 O31 85.22(9) . . ?
F8 Cr8 O26 176.32(10) . . ?
F8 Cr8 O28 90.64(10) . . ?
F8 Cr8 O29 90.56(9) . . ?
F8 Cr8 O31 90.52(9) . . ?
O26 Cr8 O28 91.63(12) . . ?
O26 Cr8 O31 87.44(11) . . ?
O28 Cr8 O31 175.32(11) . . ?
O29 Cr8 O26 86.64(11) . . ?
O29 Cr8 O28 87.69(11) . . ?
O29 Cr8 O31 96.84(11) . . ?
Cr2 F1 Cr1 125.05(10) . . ?
Cr3 F2 Cr2 124.56(10) . . ?
Cr3 F3 Cr4 124.31(9) . . ?
Cr4 F4 Cr5 124.41(10) . . ?
Cr6 F5 Cr5 124.19(9) . . ?
Cr6 F6 Cr7 123.47(10) . . ?
Cr7 F7 Cr8 123.79(9) . . ?
Cr1 F8 Cr8 124.86(9) . . ?
C1 O1 Cr1 134.5(2) . . ?
C1 O2 Cr2 133.4(2) . . ?
C9 O3 Cr1 132.9(2) . . ?
C9 O4 Cr2 134.9(2) . . ?
C17 O5 Cr2 134.7(3) . . ?
C17 O6 Cr3 134.7(3) . . ?
C25 O7 Cr2 133.8(2) . . ?
C25 O8 Cr3 135.1(2) . . ?
C33 O9 Cr3 133.5(3) . . ?
C33 O10 Cr4 136.0(2) . . ?
C41 O11 Cr3 135.2(2) . . ?
C41 O12 Cr4 133.5(3) . . ?
C49 O13 Cr4 134.5(2) . . ?
C49 O14 Cr5 133.3(2) . . ?
C57 O15 Cr4 133.4(2) . . ?
C57 O16 Cr5 132.5(2) . . ?
C62 O17 Cr5 131.1(2) . . ?
C62 O18 Cr6 135.0(2) . . ?
C70 O19 Cr5 136.1(2) . . ?
C70 O20 Cr6 130.3(2) . . ?
C78 O21 Cr6 129.3(2) . . ?
C78 O22 Cr7 133.4(2) . . ?
C83 O23 Cr6 134.9(2) . . ?
C83 O24 Cr7 128.9(2) . . ?
C88 O25 Cr7 130.7(2) . . ?
C88 O26 Cr8 134.0(2) . . ?
C96 O27 Cr7 134.6(3) . . ?
C96 O28 Cr8 129.4(3) . . ?
C105 O29 Cr8 132.9(2) . . ?
C105 O30 Cr1 134.2(2) . . ?
C110 O31 Cr8 130.5(2) . . ?
C110 O32 Cr1 130.7(2) . . ?
O1 C1 O2 126.3(3) . . ?
O1 C1 C2 116.1(3) . . ?
O2 C1 C2 117.5(3) . . ?
C1 C2 C5 103.1(4) . . ?
C1 C2 C7 111.9(4) . . ?
C1 C2 C4 104.7(6) . . ?
C1 C2 C8 101.4(6) . . ?
C3 C2 C1 112.0(4) . . ?
C3 C2 C5 110.0(2) . . ?
C3 C2 C7 110.4(2) . . ?
C7 C2 C5 109.1(2) . . ?
C6 C2 C1 119.4(7) . . ?
C6 C2 C4 110.3(3) . . ?
C6 C2 C8 110.5(3) . . ?
C8 C2 C4 109.9(3) . . ?
O3 C9 O4 126.0(3) . . ?
O3 C9 C10 115.8(3) . . ?
O4 C9 C10 118.2(3) . . ?
C9 C10 C15 107.5(4) . . ?
C11 C10 C9 112.1(4) . . ?
C11 C10 C13 109.4(3) . . ?
C11 C10 C15 109.5(3) . . ?
C13 C10 C9 109.4(4) . . ?
C13 C10 C15 108.9(3) . . ?
C12 C10 C9 99.6(8) . . ?
C14 C10 C9 118.8(9) . . ?
C14 C10 C12 109.2(3) . . ?
C14 C10 C16 109.3(3) . . ?
C16 C10 C9 110.2(9) . . ?
C16 C10 C12 109.2(3) . . ?
O5 C17 C18 117.5(4) . . ?
O6 C17 O5 125.5(4) . . ?
O6 C17 C18 117.0(4) . . ?
C17 C18 C23 103.8(5) . . ?
C17 C18 C20 99.9(7) . . ?
C19 C18 C17 112.3(5) . . ?
C19 C18 C21 112.3(7) . . ?
C19 C18 C23 111.2(7) . . ?
C21 C18 C17 111.5(5) . . ?
C21 C18 C23 105.3(7) . . ?
C22 C18 C17 116.2(8) . . ?
C22 C18 C20 112.6(13) . . ?
C22 C18 C24 117.1(13) . . ?
C24 C18 C17 111.7(8) . . ?
C24 C18 C20 96.2(12) . . ?
O7 C25 O8 125.0(3) . . ?
O7 C25 C26 117.8(4) . . ?
O8 C25 C26 117.1(4) . . ?
C25 C26 C29 109.0(5) . . ?
C25 C26 C32 110.4(5) . . ?
C27 C26 C25 109.5(5) . . ?
C27 C26 C29 109.5(3) . . ?
C27 C26 C31 109.8(3) . . ?
C31 C26 C25 109.8(5) . . ?
C31 C26 C29 109.2(3) . . ?
C28 C26 C25 109.0(5) . . ?
C28 C26 C32 109.3(3) . . ?
C30 C26 C25 108.9(5) . . ?
C30 C26 C28 109.7(3) . . ?
C30 C26 C32 109.6(3) . . ?
O9 C33 C34 116.7(4) . . ?
O10 C33 O9 126.0(3) . . ?
O10 C33 C34 117.1(3) . . ?
C33 C34 C35 104.2(5) . . ?
C33 C34 C37 105.9(6) . . ?
C35 C34 C37 110.5(3) . . ?
C39 C34 C33 115.0(6) . . ?
C39 C34 C35 110.5(3) . . ?
C39 C34 C37 110.5(3) . . ?
C36 C34 C33 112.6(5) . . ?
C36 C34 C38 110.6(3) . . ?
C36 C34 C40 110.5(3) . . ?
C38 C34 C33 105.8(5) . . ?
C38 C34 C40 110.4(3) . . ?
C40 C34 C33 106.8(4) . . ?
O11 C41 O12 125.8(3) . . ?
O11 C41 C42 116.0(4) . . ?
O12 C41 C42 118.2(4) . . ?
C41 C42 C48 107.9(5) . . ?
C41 C42 C43 111.0(7) . . ?
C41 C42 C45 98.7(6) . . ?
C44 C42 C41 113.5(5) . . ?
C44 C42 C46 109.2(3) . . ?
C44 C42 C48 108.4(3) . . ?
C46 C42 C41 109.7(4) . . ?
C46 C42 C48 108.1(3) . . ?
C43 C42 C45 108.3(3) . . ?
C47 C42 C41 120.6(7) . . ?
C47 C42 C43 108.8(3) . . ?
C47 C42 C45 108.5(3) . . ?
O13 C49 O14 125.2(3) . . ?
O13 C49 C50 117.7(3) . . ?
O14 C49 C50 117.1(3) . . ?
C49 C50 C52 109.4(3) . . ?
C49 C50 C53 108.5(5) . . ?
C49 C50 C55 101.8(5) . . ?
C54 C50 C49 111.5(4) . . ?
C54 C50 C52 110.0(2) . . ?
C54 C50 C56 110.9(2) . . ?
C56 C50 C49 105.3(4) . . ?
C56 C50 C52 109.7(2) . . ?
C51 C50 C49 116.1(5) . . ?
C51 C50 C53 110.3(3) . . ?
C51 C50 C55 110.2(3) . . ?
C53 C50 C55 109.5(3) . . ?
O15 C57 C58 117.0(4) . . ?
O16 C57 O15 125.9(3) . . ?
O16 C57 C58 117.0(4) . . ?
C57 C58 C60 103.9(4) . . ?
C57 C58 C61 110.4(4) . . ?
C59 C58 C57 111.0(4) . . ?
C59 C58 C60 111.7(5) . . ?
C59 C58 C61 109.7(5) . . ?
C60 C58 C61 110.0(5) . . ?
O17 C62 O18 125.9(3) . . ?
O17 C62 C63 118.4(3) . . ?
O18 C62 C63 115.7(3) . . ?
C62 C63 C66 107.6(4) . . ?
C62 C63 C65 111.6(8) . . ?
C62 C63 C69 106.1(8) . . ?
C64 C63 C62 107.3(4) . . ?
C64 C63 C66 109.9(2) . . ?
C68 C63 C62 111.5(4) . . ?
C68 C63 C64 110.5(2) . . ?
C68 C63 C66 110.0(2) . . ?
C67 C63 C62 108.7(8) . . ?
C67 C63 C65 110.2(3) . . ?
C67 C63 C69 110.1(3) . . ?
C69 C63 C65 110.1(3) . . ?
O19 C70 O20 126.0(3) . . ?
O19 C70 C71 115.8(3) . . ?
O20 C70 C71 118.1(3) . . ?
C70 C71 C76 102.1(6) . . ?
C70 C71 C73 106.7(4) . . ?
C72 C71 C70 108.3(6) . . ?
C72 C71 C76 109.2(3) . . ?
C74 C71 C70 117.7(7) . . ?
C74 C71 C72 109.7(3) . . ?
C74 C71 C76 109.4(3) . . ?
C75 C71 C70 108.1(4) . . ?
C75 C71 C73 109.0(2) . . ?
C77 C71 C70 113.2(4) . . ?
C77 C71 C73 109.9(2) . . ?
C77 C71 C75 109.8(2) . . ?
O21 C78 O22 126.1(3) . . ?
O21 C78 C79 116.2(3) . . ?
O22 C78 C79 117.8(3) . . ?
C78 C79 C81 106.8(4) . . ?
C78 C79 C82 107.3(4) . . ?
C80 C79 C78 110.9(4) . . ?
C80 C79 C81 111.5(5) . . ?
C80 C79 C82 111.1(5) . . ?
C81 C79 C82 109.0(5) . . ?
O23 C83 C84 117.6(3) . . ?
O24 C83 O23 125.2(3) . . ?
O24 C83 C84 117.1(3) . . ?
C83 C84 C87 105.9(4) . . ?
C85 C84 C83 109.8(4) . . ?
C85 C84 C86 111.1(5) . . ?
C85 C84 C87 108.3(5) . . ?
C86 C84 C83 112.0(4) . . ?
C86 C84 C87 109.5(4) . . ?
O25 C88 C89 116.6(3) . . ?
O26 C88 O25 125.8(3) . . ?
O26 C88 C89 117.6(3) . . ?
C88 C89 C90 105.6(5) . . ?
C88 C89 C94 110.5(5) . . ?
C88 C89 C93 100.7(6) . . ?
C92 C89 C88 111.1(4) . . ?
C92 C89 C90 109.7(3) . . ?
C92 C89 C94 110.2(3) . . ?
C94 C89 C90 109.6(3) . . ?
C91 C89 C88 112.0(6) . . ?
C91 C89 C93 109.9(3) . . ?
C91 C89 C95 110.1(3) . . ?
C95 C89 C88 113.7(6) . . ?
C95 C89 C93 110.0(3) . . ?
O27 C96 C97 119.9(4) . . ?
O27 C96 C98 110.0(5) . . ?
O28 C96 O27 126.9(4) . . ?
O28 C96 C97 113.2(4) . . ?
O28 C96 C98 123.2(5) . . ?
O29 C105 C106 116.7(3) . . ?
O30 C105 O29 125.4(3) . . ?
O30 C105 C106 117.8(3) . . ?
C105 C106 C107 104.5(3) . . ?
C108 C106 C105 111.6(3) . . ?
C108 C106 C107 110.5(4) . . ?
C109 C106 C105 111.2(3) . . ?
C109 C106 C107 109.2(4) . . ?
C109 C106 C108 109.8(4) . . ?
O31 C110 O32 124.8(3) . . ?
O31 C110 C111 117.6(3) . . ?
O32 C110 C111 117.5(3) . . ?
C110 C111 C113 103.6(3) . . ?
C112 C111 C110 111.7(4) . . ?
C112 C111 C113 110.1(4) . . ?
C112 C111 C114 110.9(4) . . ?
C114 C111 C110 111.1(4) . . ?
C114 C111 C113 109.2(4) . . ?
C96 C97 C104 110.8(6) . . ?
C102 C97 C96 104.9(6) . . ?
C102 C97 C104 109.9(3) . . ?
C103 C97 C96 111.0(5) . . ?
C103 C97 C102 110.1(3) . . ?
C103 C97 C104 110.1(3) . . ?
C96 C98 C99 112.5(9) . . ?
C96 C98 C100 105.2(8) . . ?
C96 C98 C101 110.9(8) . . ?
C99 C98 C100 109.3(5) . . ?
C101 C98 C99 109.4(5) . . ?
C101 C98 C100 109.5(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 1.433
_oxdiff_exptl_absorpt_empirical_full_min 0.359
####################################################################### 
# 
# 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_vt_1_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859936'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_vt_1_200_00         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        177 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT220_vt_1_200_00         
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range            6.5 Ratio  
RESPONSE:  Large amount of pivalates ligands were disordered. 
The disordered pivalates were modeled over two different 
positions where possible.
;
# end Validation Reply Form
_audit_creation_date             2018-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.45(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.91 O32'
_chemical_formula_weight         2301.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144I
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'
I I -0.4742 1.8119 '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                   34.7183(8)
_cell_length_b                   16.5480(3)
_cell_length_c                   44.5613(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.390(3)
_cell_angle_gamma                90
_cell_volume                     23837.9(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24930
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      27.1060
_cell_measurement_theta_min      1.9030
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52238
_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    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9537
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0382
_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       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            74413
_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         26.732
_diffrn_reflns_theta_min         1.858
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_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  33.00   1.00    6.00    --   19.40  43.00  30.00  103
  2  ω    -34.00 106.00   1.00    6.00    --   19.40  29.00  90.00  140
  3  ω    -46.00 -21.00   1.00    6.00    --   19.40  60.00 -60.00   25
  4  ω      9.00 109.00   1.00    6.00    --   19.40  14.00 -30.00  100
;
_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      0.0091788000
_diffrn_orient_matrix_UB_12      0.0324747000
_diffrn_orient_matrix_UB_13      0.0105913000
_diffrn_orient_matrix_UB_21      -0.0054877000
_diffrn_orient_matrix_UB_22      -0.0186577000
_diffrn_orient_matrix_UB_23      0.0122117000
_diffrn_orient_matrix_UB_31      0.0191597000
_diffrn_orient_matrix_UB_32      -0.0208185000
_diffrn_orient_matrix_UB_33      0.0055600000
_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                19076
_reflns_number_total             25197
_reflns_odcompleteness_completeness 89.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.73
_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         0.942
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1548
_refine_ls_number_reflns         25197
_refine_ls_number_restraints     1701
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.026
_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)+(0.0728P)²+83.8201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C71-C73 \\sim C71-C69 \\sim C73-C69 \\sim C74-C70 \\sim C74-C72 \\sim C70-C72
 with sigma of 0.004
 C68-C67 \\sim C68-C71 \\sim C68-C73 \\sim C68-C69 \\sim C68-C74 \\sim C68-C70
\\sim C68-C72
 with sigma of 0.002
 C105-C103 \\sim C105-C101 \\sim C103-C101 \\sim C104-C102 \\sim C104-C106
\\sim C102-C106
 with sigma of 0.004
 C100-C99 \\sim C100-C105 \\sim C100-C103 \\sim C100-C101 \\sim C100-C104 \\sim
C100-C102 \\sim C100-
 C106
 with sigma of 0.002
 C14-C12 \\sim C14-C16 \\sim C12-C16 \\sim C13-C15 \\sim C13-C11 \\sim C15-C11
 with sigma of 0.004
 C10-C9 \\sim C10-C14 \\sim C10-C12 \\sim C10-C16 \\sim C10-C13 \\sim C10-C15
\\sim C10-C11
 with sigma of 0.002
 C45-C43 \\sim C45-C41 \\sim C43-C41 \\sim C44-C40 \\sim C44-C42 \\sim C40-C42
 with sigma of 0.004
 C39-C38 \\sim C39-C45 \\sim C39-C43 \\sim C39-C41 \\sim C39-C44 \\sim C39-C40
\\sim C39-C42
 with sigma of 0.002
 C81-C79 \\sim C81-C77 \\sim C79-C77 \\sim C78-C80 \\sim C78-C82 \\sim C80-C82
 with sigma of 0.004
 C76-C75 \\sim C76-C81 \\sim C76-C79 \\sim C76-C77 \\sim C76-C78 \\sim C76-C80
\\sim C76-C82
 with sigma of 0.002
 C61-C65 \\sim C61-C63 \\sim C65-C63 \\sim C62-C64 \\sim C62-C66 \\sim C64-C66
 with sigma of 0.004
 C60-C59 \\sim C60-C61 \\sim C60-C65 \\sim C60-C63 \\sim C60-C62 \\sim C60-C64
\\sim C60-C66
 with sigma of 0.002
 C35-C33 \\sim C35-C37 \\sim C33-C37 \\sim C32-C34 \\sim C32-C36 \\sim C34-C36
 with sigma of 0.004
 C31-C30 \\sim C31-C35 \\sim C31-C33 \\sim C31-C37 \\sim C31-C32 \\sim C31-C34
\\sim C31-C36
 with sigma of 0.002
 C7-C3 \\sim C7-C5 \\sim C3-C5 \\sim C4-C6 \\sim C4-C8 \\sim C6-C8
 with sigma of 0.004
 C2-C1 \\sim C2-C7 \\sim C2-C3 \\sim C2-C5 \\sim C2-C4 \\sim C2-C6 \\sim C2-C8
 with sigma of 0.002
 C98-C96 \\sim C98-C94 \\sim C96-C94 \\sim C95-C97 \\sim C95-C93 \\sim C97-C93
 with sigma of 0.004
 C92-C91 \\sim C92-C98 \\sim C92-C96 \\sim C92-C94 \\sim C92-C95 \\sim C92-C97
\\sim C92-C93
 with sigma of 0.002
 C88-C86 \\sim C88-C90 \\sim C86-C90 \\sim C87-C89 \\sim C87-C85 \\sim C89-C85
 with sigma of 0.004
 C84-C83 \\sim C84-C88 \\sim C84-C86 \\sim C84-C90 \\sim C84-C87 \\sim C84-C89
\\sim C84-C85
 with sigma of 0.002
 C28-C26 \\sim C28-C24 \\sim C26-C24 \\sim C25-C27 \\sim C25-C29 \\sim C27-C29
 with sigma of 0.004
 C23-C22 \\sim C23-C28 \\sim C23-C26 \\sim C23-C24 \\sim C23-C25 \\sim C23-C27
\\sim C23-C29
 with sigma of 0.002
 I2-I1 \\sim I5-I6 \\sim I4-I3
 with sigma of 0.02
 C52-C50 \\sim C52-C48 \\sim C50-C48 \\sim C49-C51 \\sim C49-C53 \\sim C51-C53
 with sigma of 0.004
 C47-C46 \\sim C47-C52 \\sim C47-C50 \\sim C47-C48 \\sim C47-C49 \\sim C47-C51
\\sim C47-C53
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
I1 \\sim I2 \\sim I3 \\sim I4 \\sim I5 \\sim I6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C74 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C68 \\sim C73: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C12 \\sim C11 \\sim C16 \\sim C15 \\sim C14 \\sim C13 \\sim C10: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C43 \\sim C42 \\sim C39 \\sim C41 \\sim C40 \\sim C45 \\sim C44: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C104 \\sim C100 \\sim C105 \\sim C106 \\sim C101 \\sim C102 \\sim C103: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C90 \\sim C89 \\sim C88 \\sim C87 \\sim C86 \\sim C85 \\sim C84: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C3 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C23 \\sim C29 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C24: 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
C65 \\sim C66 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C60: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C36 \\sim C37 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C31: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C6 \\sim C7 \\sim C8 \\sim C3 \\sim C4 \\sim C5 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C93 \\sim C92: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C95 \\sim C96 \\sim C97 \\sim C98 \\sim C93 \\sim C94 \\sim C92: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C53 \\sim C52 \\sim C51 \\sim C50 \\sim C48 \\sim C49 \\sim C47: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C68, C69, C71, C73, C70, C72, C74
 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
 C10, C12, C14, C16, C11, C13, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C39, C41, C43, C45, C40, C42, C44
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C76, C77, C79, C81, C78, C80, C82
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C60, C61, C63, C65, C62, C64, C66
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C31, C33, C35, C37, C32, C34, C36
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C92, C94, C96, C98, C93, C95, C97
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C84, C86, C88, C90, C85, C87, C89
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C23, C24, C26, C28, C25, C27, C29
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C47, C48, C50, C52, C49, C51, C53
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=FVAR(3)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(4)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(4)
 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(5)
 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(5)
 Sof(C11)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(6)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(6)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=1-FVAR(7)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(7)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=1-FVAR(8)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=FVAR(8)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(9)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(9)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=1-FVAR(10)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(10)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(11)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(11)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(12)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(12)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=1-FVAR(13)
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(13)
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=1-FVAR(14)
 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(14)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=1-FVAR(15)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(15)
6.a Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C109(H10A,H10B,H10C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C114(H11G,H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,
 H11N,H11O), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C12(H12A,H12B,
 H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C45(H45A,H45B,
 H45C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C61(H61A,
 H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C69(H69A,H69B,H69C),
 C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C77(H77A,H77B,H77C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,
 H90B,H90C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C),
 C101(H10D,H10E,H10F), C103(H10G,H10H,H10I), C105(H10J,H10K,H10L), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C11(H11P,H11Q,H11R), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C49(H49A,H49B,
 H49C), C53(H53A,H53B,H53C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C),
 C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C85(H85A,H85B,
 H85C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C93(H93A,H93B,H93C), C95(H95A,
 H95B,H95C), C97(H97A,H97B,H97C), C102(H10M,H10N,H10O), C104(H10P,H10Q,H10R),
 C106(H10S,H10T,H10U)
6.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C51(H51A,H51B,H51C)
;
_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 0.34052(2) 0.48410(3) 0.35785(2) 0.02607(12) Uani 1 1 d . . . . .
Cr2 Cr 0.30222(2) 0.61714(3) 0.39667(2) 0.02778(12) Uani 1 1 d . . . . .
Cr3 Cr 0.31140(2) 0.81767(3) 0.40960(2) 0.02971(13) Uani 1 1 d . . . . .
Cr4 Cr 0.38691(2) 0.95113(3) 0.41472(2) 0.02858(12) Uani 1 1 d . . . . .
Cr5 Cr 0.46983(2) 0.94812(3) 0.39149(2) 0.03182(13) Uani 1 1 d . . . . .
Cr6 Cr 0.51827(2) 0.80979(3) 0.36190(2) 0.03303(13) Uani 1 1 d . . . . .
Cr7 Cr 0.50171(2) 0.61296(3) 0.34140(2) 0.03279(13) Uani 1 1 d . . . . .
Cr8 Cr 0.42485(2) 0.48174(3) 0.33617(2) 0.02587(12) Uani 1 1 d . . . . .
F1 F 0.34586(5) 0.57588(11) 0.38505(4) 0.0277(4) Uani 1 1 d . . . . .
F2 F 0.31500(6) 0.72332(11) 0.38618(4) 0.0306(4) Uani 1 1 d . . . . .
F3 F 0.36733(6) 0.84368(11) 0.41579(4) 0.0284(4) Uani 1 1 d . . . . .
F4 F 0.41510(6) 0.91503(11) 0.38724(4) 0.0295(4) Uani 1 1 d . . . . .
F5 F 0.48526(6) 0.83917(10) 0.38622(4) 0.0283(4) Uani 1 1 d . . . . .
F6 F 0.48280(6) 0.71973(11) 0.34434(4) 0.0300(4) Uani 1 1 d . . . . .
F7 F 0.45945(6) 0.57249(11) 0.35488(4) 0.0301(4) Uani 1 1 d . . . . .
F8 F 0.37821(6) 0.53443(11) 0.34106(4) 0.0283(4) Uani 1 1 d . . . . .
O1 O 0.30383(8) 0.42651(15) 0.37488(7) 0.0416(6) Uani 1 1 d . . . . .
O2 O 0.28942(9) 0.50965(15) 0.40875(7) 0.0426(6) Uani 1 1 d . . . . .
O3 O 0.29286(8) 0.53355(18) 0.32440(6) 0.0446(7) Uani 1 1 d . . . . .
O4 O 0.26302(7) 0.60377(16) 0.35271(6) 0.0403(6) Uani 1 1 d . . . . .
O5 O 0.25588(8) 0.65647(15) 0.40762(7) 0.0396(6) Uani 1 1 d . . . . .
O6 O 0.25416(8) 0.79120(15) 0.40298(7) 0.0429(6) Uani 1 1 d . . . . .
O7 O 0.34001(8) 0.63022(15) 0.44117(6) 0.0373(6) Uani 1 1 d . . . . .
O8 O 0.33113(8) 0.75984(15) 0.45094(6) 0.0359(6) Uani 1 1 d . . . . .
O9 O 0.30453(8) 0.91256(16) 0.43318(7) 0.0444(6) Uani 1 1 d . . . . .
O10 O 0.36015(9) 0.99062(16) 0.44360(7) 0.0440(6) Uani 1 1 d . . . . .
O11 O 0.29094(8) 0.87948(15) 0.36958(6) 0.0411(6) Uani 1 1 d . . . . .
O12 O 0.33777(8) 0.97722(15) 0.37702(6) 0.0401(6) Uani 1 1 d . . . . .
O13 O 0.40428(9) 1.06234(14) 0.41323(7) 0.0439(6) Uani 1 1 d . . . . .
O14 O 0.45584(10) 1.06042(15) 0.39511(8) 0.0542(8) Uani 1 1 d . . . . .
O15 O 0.43514(8) 0.92307(16) 0.45256(6) 0.0384(6) Uani 1 1 d . . . . .
O16 O 0.48944(8) 0.92683(17) 0.43748(6) 0.0425(6) Uani 1 1 d . . . . .
O17 O 0.52469(10) 0.98908(17) 0.39727(8) 0.0557(8) Uani 1 1 d . . . . .
O18 O 0.55655(9) 0.89902(18) 0.37873(9) 0.0624(9) Uani 1 1 d . . . . .
O19 O 0.45103(9) 0.96498(17) 0.34495(7) 0.0494(7) Uani 1 1 d . . . . .
O20 O 0.48406(11) 0.87663(17) 0.32598(7) 0.0516(8) Uani 1 1 d . . . . .
O21 O 0.55208(10) 0.78272(17) 0.33661(9) 0.0592(9) Uani 1 1 d . . . . .
O22 O 0.54470(9) 0.65249(17) 0.32652(8) 0.0537(8) Uani 1 1 d . . . . .
O23 O 0.55440(8) 0.74561(17) 0.39792(7) 0.0494(7) Uani 1 1 d . . . . .
O24 O 0.54054(9) 0.61654(16) 0.38615(7) 0.0522(8) Uani 1 1 d . . . . .
O25 O 0.52279(9) 0.50475(16) 0.33915(9) 0.0570(8) Uani 1 1 d . . . . .
O26 O 0.47028(8) 0.42043(15) 0.33183(7) 0.0400(6) Uani 1 1 d . . . . .
O27 O 0.46432(8) 0.60828(16) 0.29645(6) 0.0416(6) Uani 1 1 d . . . . .
O28 O 0.41060(8) 0.52949(16) 0.29323(6) 0.0374(6) Uani 1 1 d . . . . .
O29 O 0.38958(7) 0.39069(14) 0.31525(6) 0.0354(6) Uani 1 1 d . . . . .
O30 O 0.33383(8) 0.39287(15) 0.32873(6) 0.0371(6) Uani 1 1 d . . . . .
O31 O 0.44240(7) 0.44154(14) 0.38050(6) 0.0327(5) Uani 1 1 d . . . . .
O32 O 0.38673(7) 0.43997(14) 0.39395(6) 0.0319(5) Uani 1 1 d . . . . .
C1 C 0.29003(11) 0.4416(2) 0.39668(10) 0.0378(8) Uani 1 1 d D . . . .
C2 C 0.27338(15) 0.3710(2) 0.41021(12) 0.0838(14) Uani 1 1 d D U . . .
C9 C 0.26427(13) 0.5751(3) 0.32737(10) 0.0539(12) Uani 1 1 d D . . . .
C10 C 0.2253(2) 0.5848(5) 0.29847(14) 0.174(5) Uani 1 1 d D U . . .
C17 C 0.23863(11) 0.7244(2) 0.40524(9) 0.0374(8) Uani 1 1 d . . . . .
C18 C 0.19468(13) 0.7267(3) 0.40504(13) 0.0559(12) Uani 1 1 d . . . . .
C19 C 0.1951(2) 0.7796(4) 0.43289(19) 0.100(2) Uani 1 1 d . . . . .
H19A H 0.167795 0.782269 0.433444 0.150 Uiso 1 1 calc R . . . .
H19B H 0.213736 0.757019 0.452740 0.150 Uiso 1 1 calc R . . . .
H19C H 0.204205 0.832910 0.430142 0.150 Uiso 1 1 calc R . . . .
C20 C 0.17951(16) 0.6417(3) 0.40790(18) 0.087(2) Uani 1 1 d . . . . .
H20A H 0.179570 0.609715 0.389945 0.130 Uiso 1 1 calc R . . . .
H20B H 0.197485 0.617435 0.427602 0.130 Uiso 1 1 calc R . . . .
H20C H 0.151919 0.644389 0.407962 0.130 Uiso 1 1 calc R . . . .
C21 C 0.16734(15) 0.7647(4) 0.37324(16) 0.0855(19) Uani 1 1 d . . . . .
H21A H 0.167185 0.730832 0.355695 0.128 Uiso 1 1 calc R . . . .
H21B H 0.139657 0.770056 0.372906 0.128 Uiso 1 1 calc R . . . .
H21C H 0.177965 0.817015 0.371095 0.128 Uiso 1 1 calc R . . . .
C22 C 0.34366(10) 0.6896(2) 0.45959(7) 0.0333(8) Uani 1 1 d D . . . .
C23 C 0.36242(10) 0.6719(2) 0.49569(7) 0.0545(9) Uani 1 1 d D U . . .
C30 C 0.32671(12) 0.9722(2) 0.44626(9) 0.0381(8) Uani 1 1 d D . . . .
C31 C 0.31058(11) 1.0258(2) 0.46685(9) 0.0703(11) Uani 1 1 d D U . . .
C38 C 0.30396(11) 0.9437(2) 0.36184(8) 0.0366(8) Uani 1 1 d D . . . .
C39 C 0.27556(11) 0.9882(2) 0.33208(8) 0.0677(11) Uani 1 1 d D U . . .
C46 C 0.42806(13) 1.09546(19) 0.40153(9) 0.0381(9) Uani 1 1 d D . . . .
C47 C 0.42185(11) 1.18550(18) 0.39402(8) 0.0588(10) Uani 1 1 d D U . . .
C54 C 0.47178(11) 0.9087(2) 0.45654(8) 0.0340(8) Uani 1 1 d . . . . .
C55 C 0.49705(15) 0.8603(3) 0.48641(10) 0.0595(13) Uani 1 1 d . . . . .
C56 C 0.4877(2) 0.7722(3) 0.47545(16) 0.110(3) Uani 1 1 d . . . . .
H56A H 0.496842 0.761870 0.457927 0.164 Uiso 1 1 calc R . . . .
H56B H 0.501885 0.736794 0.493087 0.164 Uiso 1 1 calc R . . . .
H56C H 0.458426 0.762810 0.468478 0.164 Uiso 1 1 calc R . . . .
C57 C 0.54300(17) 0.8798(5) 0.49642(15) 0.101(2) Uani 1 1 d . . . . .
H57A H 0.551939 0.868066 0.478874 0.151 Uiso 1 1 calc R . . . .
H57B H 0.547467 0.935984 0.501914 0.151 Uiso 1 1 calc R . . . .
H57C H 0.558513 0.847514 0.514751 0.151 Uiso 1 1 calc R . . . .
C58 C 0.4830(2) 0.8787(4) 0.51403(11) 0.090(2) Uani 1 1 d . . . . .
H58A H 0.487066 0.935121 0.519316 0.135 Uiso 1 1 calc GR . . . .
H58B H 0.498791 0.847084 0.532470 0.135 Uiso 1 1 calc GR . . . .
H58C H 0.454182 0.865727 0.507858 0.135 Uiso 1 1 calc GR . . . .
C59 C 0.55421(11) 0.9651(2) 0.39107(9) 0.0383(8) Uani 1 1 d D . . . .
C60 C 0.59083(12) 1.0225(2) 0.39760(10) 0.0748(12) Uani 1 1 d D U . . .
C67 C 0.45975(12) 0.9336(2) 0.32294(8) 0.0401(9) Uani 1 1 d D . . . .
C68 C 0.44029(14) 0.9691(3) 0.28946(9) 0.0890(15) Uani 1 1 d D U . . .
C75 C 0.55962(11) 0.7196(2) 0.32521(9) 0.0387(8) Uani 1 1 d D . . . .
C76 C 0.58897(13) 0.7253(3) 0.30709(11) 0.0816(13) Uani 1 1 d D U . . .
C83 C 0.56050(10) 0.6721(2) 0.40394(8) 0.0381(8) Uani 1 1 d D . . . .
C84 C 0.59546(12) 0.6488(3) 0.43485(9) 0.0787(13) Uani 1 1 d D U . . .
C91 C 0.50653(11) 0.4361(2) 0.33501(10) 0.0383(8) Uani 1 1 d D . . . .
C92 C 0.53450(10) 0.3639(2) 0.33604(10) 0.0664(11) Uani 1 1 d D U . . .
C99 C 0.42968(11) 0.5770(2) 0.28161(8) 0.0360(8) Uani 1 1 d D . . . .
C100 C 0.40847(14) 0.5972(3) 0.24614(9) 0.0839(13) Uani 1 1 d D U . . .
C107 C 0.35355(10) 0.36986(19) 0.31161(8) 0.0281(7) Uani 1 1 d . . . . .
C108 C 0.33084(12) 0.3143(2) 0.28331(8) 0.0371(8) Uani 1 1 d . . . . .
C109 C 0.30804(18) 0.3714(3) 0.25576(11) 0.0772(17) Uani 1 1 d . . . . .
H10A H 0.327694 0.404683 0.250946 0.116 Uiso 1 1 calc R . . . .
H10B H 0.292411 0.340542 0.237028 0.116 Uiso 1 1 calc R . . . .
H10C H 0.289632 0.405028 0.261931 0.116 Uiso 1 1 calc R . . . .
C110 C 0.29973(14) 0.2615(3) 0.29096(11) 0.0562(12) Uani 1 1 d . . . . .
H11A H 0.280801 0.295194 0.296498 0.084 Uiso 1 1 calc R . . . .
H11B H 0.284687 0.229420 0.272441 0.084 Uiso 1 1 calc R . . . .
H11C H 0.314069 0.226682 0.308759 0.084 Uiso 1 1 calc R . . . .
C111 C 0.36122(17) 0.2621(3) 0.27445(13) 0.0710(15) Uani 1 1 d . . . . .
H11D H 0.380633 0.296218 0.269688 0.107 Uiso 1 1 calc R . . . .
H11E H 0.375778 0.227298 0.292187 0.107 Uiso 1 1 calc R . . . .
H11F H 0.346397 0.230035 0.255869 0.107 Uiso 1 1 calc R . . . .
C112 C 0.42499(11) 0.44533(18) 0.40079(8) 0.0294(7) Uani 1 1 d . . . . .
C113 C 0.45175(13) 0.4626(2) 0.43569(9) 0.0447(10) Uani 1 1 d . . . . .
C114 C 0.49500(17) 0.4274(4) 0.44428(13) 0.089(2) Uani 1 1 d . . . . .
H11G H 0.507041 0.447124 0.429426 0.133 Uiso 1 1 calc R . . . .
H11H H 0.511905 0.443307 0.465782 0.133 Uiso 1 1 calc R . . . .
H11I H 0.493305 0.369496 0.443053 0.133 Uiso 1 1 calc R . . . .
C115 C 0.4318(2) 0.4326(4) 0.45878(11) 0.0836(19) Uani 1 1 d . . . . .
H11J H 0.449500 0.444495 0.480520 0.125 Uiso 1 1 calc R . . . .
H11K H 0.405605 0.458945 0.454089 0.125 Uiso 1 1 calc R . . . .
H11L H 0.427607 0.375224 0.456307 0.125 Uiso 1 1 calc R . . . .
C116 C 0.45455(16) 0.5552(3) 0.43743(11) 0.0624(13) Uani 1 1 d . . . . .
H11M H 0.467166 0.574423 0.422863 0.094 Uiso 1 1 calc R . . . .
H11N H 0.427276 0.577563 0.431500 0.094 Uiso 1 1 calc R . . . .
H11O H 0.470974 0.571401 0.458999 0.094 Uiso 1 1 calc R . . . .
C3 C 0.2367(2) 0.3971(5) 0.4189(2) 0.0892(17) Uani 0.663(7) 1 d D U P A 1
H3A H 0.226701 0.351711 0.427324 0.134 Uiso 0.663(7) 1 calc R . P A 1
H3B H 0.245147 0.439123 0.434773 0.134 Uiso 0.663(7) 1 calc R . P A 1
H3C H 0.215034 0.416856 0.399910 0.134 Uiso 0.663(7) 1 calc R . P A 1
C5 C 0.3091(2) 0.3454(5) 0.44055(19) 0.0954(19) Uani 0.663(7) 1 d D U P A 1
H5A H 0.332131 0.328986 0.434952 0.143 Uiso 0.663(7) 1 calc R . P A 1
H5B H 0.317132 0.389940 0.455325 0.143 Uiso 0.663(7) 1 calc R . P A 1
H5C H 0.300478 0.300967 0.450495 0.143 Uiso 0.663(7) 1 calc R . P A 1
C7 C 0.2611(3) 0.3013(4) 0.38627(19) 0.0924(18) Uani 0.663(7) 1 d D U P A 1
H7A H 0.284521 0.285468 0.381015 0.139 Uiso 0.663(7) 1 calc R . P A 1
H7B H 0.252125 0.256400 0.395659 0.139 Uiso 0.663(7) 1 calc R . P A 1
H7C H 0.239042 0.318228 0.367033 0.139 Uiso 0.663(7) 1 calc R . P A 1
C12 C 0.2279(4) 0.5650(9) 0.2665(2) 0.175(5) Uani 0.611(8) 1 d D U P B 1
H12A H 0.201376 0.573322 0.249762 0.263 Uiso 0.611(8) 1 calc R . P B 1
H12B H 0.247978 0.599523 0.262783 0.263 Uiso 0.611(8) 1 calc R . P B 1
H12C H 0.236052 0.509636 0.266363 0.263 Uiso 0.611(8) 1 calc R . P B 1
C14 C 0.2072(4) 0.6676(6) 0.2968(3) 0.174(5) Uani 0.611(8) 1 d D U P B 1
H14A H 0.205415 0.680818 0.317272 0.261 Uiso 0.611(8) 1 calc R . P B 1
H14B H 0.224575 0.706279 0.291812 0.261 Uiso 0.611(8) 1 calc R . P B 1
H14C H 0.180067 0.668814 0.280411 0.261 Uiso 0.611(8) 1 calc R . P B 1
C16 C 0.1968(4) 0.5252(7) 0.3051(3) 0.182(5) Uani 0.611(8) 1 d D U P B 1
H16A H 0.194874 0.537101 0.325612 0.273 Uiso 0.611(8) 1 calc R . P B 1
H16B H 0.169908 0.528750 0.288517 0.273 Uiso 0.611(8) 1 calc R . P B 1
H16C H 0.207557 0.471529 0.305551 0.273 Uiso 0.611(8) 1 calc R . P B 1
C24 C 0.4054(2) 0.6360(8) 0.5028(2) 0.0640(17) Uani 0.508(18) 1 d D U P C 1
H24A H 0.417992 0.624261 0.525441 0.096 Uiso 0.508(18) 1 calc R . P C 1
H24B H 0.403030 0.587096 0.490704 0.096 Uiso 0.508(18) 1 calc R . P C 1
H24C H 0.422234 0.674064 0.496879 0.096 Uiso 0.508(18) 1 calc R . P C 1
C26 C 0.3354(4) 0.6131(6) 0.5058(3) 0.0620(17) Uani 0.508(18) 1 d D U P C 1
H26A H 0.347855 0.602950 0.528488 0.093 Uiso 0.508(18) 1 calc R . P C 1
H26B H 0.308445 0.636039 0.500880 0.093 Uiso 0.508(18) 1 calc R . P C 1
H26C H 0.333057 0.563170 0.494214 0.093 Uiso 0.508(18) 1 calc R . P C 1
C28 C 0.3659(4) 0.7524(4) 0.5134(2) 0.0604(17) Uani 0.508(18) 1 d D U P C 1
H28A H 0.377630 0.743335 0.536200 0.091 Uiso 0.508(18) 1 calc R . P C 1
H28B H 0.383351 0.788475 0.507176 0.091 Uiso 0.508(18) 1 calc R . P C 1
H28C H 0.338901 0.775870 0.507809 0.091 Uiso 0.508(18) 1 calc R . P C 1
C33 C 0.34144(19) 1.0915(3) 0.48385(17) 0.0771(14) Uani 0.801(7) 1 d D U P D 1
H33A H 0.366698 1.067098 0.497830 0.116 Uiso 0.801(7) 1 calc R . P D 1
H33B H 0.346975 1.124321 0.468115 0.116 Uiso 0.801(7) 1 calc R . P D 1
H33C H 0.330138 1.124560 0.496322 0.116 Uiso 0.801(7) 1 calc R . P D 1
C35 C 0.3023(2) 0.9723(4) 0.49165(15) 0.0750(14) Uani 0.801(7) 1 d D U P D 1
H35A H 0.282829 0.930966 0.480801 0.113 Uiso 0.801(7) 1 calc R . P D 1
H35B H 0.327722 0.947770 0.505307 0.113 Uiso 0.801(7) 1 calc R . P D 1
H35C H 0.291204 1.004534 0.504496 0.113 Uiso 0.801(7) 1 calc R . P D 1
C37 C 0.27030(18) 1.0632(4) 0.44455(15) 0.0835(16) Uani 0.801(7) 1 d D U P D 1
H37A H 0.251107 1.021131 0.433985 0.125 Uiso 0.801(7) 1 calc R . P D 1
H37B H 0.258762 1.096181 0.456899 0.125 Uiso 0.801(7) 1 calc R . P D 1
H37C H 0.275599 1.095942 0.428691 0.125 Uiso 0.801(7) 1 calc R . P D 1
C41 C 0.2436(4) 1.0333(9) 0.3418(3) 0.0759(17) Uani 0.354(10) 1 d D U P E 1
H41A H 0.231175 0.996652 0.352290 0.114 Uiso 0.354(10) 1 calc R . P E 1
H41B H 0.256909 1.076433 0.356233 0.114 Uiso 0.354(10) 1 calc R . P E 1
H41C H 0.222663 1.055111 0.322885 0.114 Uiso 0.354(10) 1 calc R . P E 1
C43 C 0.2542(4) 0.9199(6) 0.3090(3) 0.071(2) Uani 0.354(10) 1 d D U P E 1
H43A H 0.241627 0.883477 0.319529 0.107 Uiso 0.354(10) 1 calc R . P E 1
H43B H 0.233269 0.942091 0.290189 0.107 Uiso 0.354(10) 1 calc R . P E 1
H43C H 0.274179 0.891301 0.302864 0.107 Uiso 0.354(10) 1 calc R . P E 1
C45 C 0.2954(4) 1.0459(7) 0.3154(3) 0.0702(19) Uani 0.354(10) 1 d D U P E 1
H45A H 0.274348 1.069934 0.297110 0.105 Uiso 0.354(10) 1 calc R . P E 1
H45B H 0.309989 1.087535 0.330182 0.105 Uiso 0.354(10) 1 calc R . P E 1
H45C H 0.314462 1.016703 0.308318 0.105 Uiso 0.354(10) 1 calc R . P E 1
C48 C 0.3852(2) 1.1911(4) 0.36221(14) 0.0726(16) Uani 0.618(7) 1 d D U P F 1
H48A H 0.361346 1.166934 0.364582 0.109 Uiso 0.618(7) 1 calc R . P F 1
H48B H 0.379548 1.246858 0.356251 0.109 Uiso 0.618(7) 1 calc R . P F 1
H48C H 0.391641 1.163136 0.345756 0.109 Uiso 0.618(7) 1 calc R . P F 1
C50 C 0.46032(19) 1.2234(4) 0.39114(19) 0.0641(14) Uani 0.618(7) 1 d D U P F 1
H50A H 0.482975 1.219166 0.411419 0.096 Uiso 0.618(7) 1 calc R . P F 1
H50B H 0.467170 1.195567 0.374844 0.096 Uiso 0.618(7) 1 calc R . P F 1
H50C H 0.455077 1.279290 0.385338 0.096 Uiso 0.618(7) 1 calc R . P F 1
C52 C 0.4113(2) 1.2277(4) 0.42056(15) 0.0589(14) Uani 0.618(7) 1 d D U P F 1
H52A H 0.387058 1.203468 0.422219 0.088 Uiso 0.618(7) 1 calc R . P F 1
H52B H 0.434072 1.222126 0.440718 0.088 Uiso 0.618(7) 1 calc R . P F 1
H52C H 0.406245 1.283964 0.415410 0.088 Uiso 0.618(7) 1 calc R . P F 1
C61 C 0.5917(3) 1.0471(6) 0.36478(15) 0.0839(18) Uani 0.603(12) 1 d D U P G 1
H61A H 0.594231 0.999708 0.353233 0.126 Uiso 0.603(12) 1 calc R . P G 1
H61B H 0.566486 1.074849 0.352689 0.126 Uiso 0.603(12) 1 calc R . P G 1
H61C H 0.614796 1.082214 0.367813 0.126 Uiso 0.603(12) 1 calc R . P G 1
C63 C 0.6294(2) 0.9738(5) 0.4166(3) 0.0828(19) Uani 0.603(12) 1 d D U P G 1
H63A H 0.631337 0.927513 0.404233 0.124 Uiso 0.603(12) 1 calc R . P G 1
H63B H 0.653520 1.006970 0.420930 0.124 Uiso 0.603(12) 1 calc R . P G 1
H63C H 0.627619 0.956256 0.436589 0.124 Uiso 0.603(12) 1 calc R . P G 1
C65 C 0.5868(3) 1.0967(5) 0.4166(2) 0.0815(18) Uani 0.603(12) 1 d D U P G 1
H65A H 0.610183 1.131501 0.420282 0.122 Uiso 0.603(12) 1 calc R . P G 1
H65B H 0.561871 1.125395 0.404517 0.122 Uiso 0.603(12) 1 calc R . P G 1
H65C H 0.585662 1.079998 0.436881 0.122 Uiso 0.603(12) 1 calc R . P G 1
C69 C 0.4740(2) 1.0018(6) 0.2788(2) 0.0937(18) Uani 0.610(7) 1 d D U P H 1
H69A H 0.494019 0.960179 0.280685 0.141 Uiso 0.610(7) 1 calc R . P H 1
H69B H 0.462056 1.019106 0.256732 0.141 Uiso 0.610(7) 1 calc R . P H 1
H69C H 0.487269 1.046813 0.292132 0.141 Uiso 0.610(7) 1 calc R . P H 1
C71 C 0.4087(3) 1.0346(5) 0.2865(2) 0.0947(19) Uani 0.610(7) 1 d D U P H 1
H71A H 0.397794 1.053964 0.264676 0.142 Uiso 0.610(7) 1 calc R . P H 1
H71B H 0.386571 1.012917 0.292130 0.142 Uiso 0.610(7) 1 calc R . P H 1
H71C H 0.421587 1.078355 0.300723 0.142 Uiso 0.610(7) 1 calc R . P H 1
C73 C 0.4192(3) 0.8994(5) 0.2674(2) 0.0966(19) Uani 0.610(7) 1 d D U P H 1
H73A H 0.439003 0.857549 0.269175 0.145 Uiso 0.610(7) 1 calc R . P H 1
H73B H 0.397397 0.878475 0.273670 0.145 Uiso 0.610(7) 1 calc R . P H 1
H73C H 0.407765 0.918209 0.245578 0.145 Uiso 0.610(7) 1 calc R . P H 1
C77 C 0.5615(2) 0.7469(5) 0.27285(16) 0.0912(16) Uani 0.690(5) 1 d D U P I 1
H77A H 0.541047 0.705551 0.264297 0.137 Uiso 0.690(5) 1 calc R . P I 1
H77B H 0.548059 0.797606 0.272859 0.137 Uiso 0.690(5) 1 calc R . P I 1
H77C H 0.578075 0.751332 0.259750 0.137 Uiso 0.690(5) 1 calc R . P I 1
C79 C 0.6101(2) 0.6453(4) 0.3067(2) 0.0874(16) Uani 0.690(5) 1 d D U P I 1
H79A H 0.589619 0.603981 0.298205 0.131 Uiso 0.690(5) 1 calc R . P I 1
H79B H 0.626469 0.649972 0.293468 0.131 Uiso 0.690(5) 1 calc R . P I 1
H79C H 0.627704 0.631302 0.328297 0.131 Uiso 0.690(5) 1 calc R . P I 1
C81 C 0.6212(2) 0.7906(4) 0.32053(19) 0.0883(16) Uani 0.690(5) 1 d D U P I 1
H81A H 0.639123 0.792183 0.308426 0.133 Uiso 0.690(5) 1 calc R . P I 1
H81B H 0.607779 0.841995 0.318972 0.133 Uiso 0.690(5) 1 calc R . P I 1
H81C H 0.637260 0.779186 0.342718 0.133 Uiso 0.690(5) 1 calc R . P I 1
C86 C 0.6132(3) 0.5678(5) 0.4305(2) 0.0893(18) Uani 0.551(6) 1 d D U P J 1
H86A H 0.624252 0.571903 0.413690 0.134 Uiso 0.551(6) 1 calc R . P J 1
H86B H 0.634831 0.552502 0.450264 0.134 Uiso 0.551(6) 1 calc R . P J 1
H86C H 0.591757 0.527658 0.424754 0.134 Uiso 0.551(6) 1 calc R . P J 1
C88 C 0.5780(3) 0.6422(7) 0.46136(17) 0.0852(17) Uani 0.551(6) 1 d D U P J 1
H88A H 0.556680 0.601913 0.455675 0.128 Uiso 0.551(6) 1 calc R . P J 1
H88B H 0.599684 0.627234 0.481160 0.128 Uiso 0.551(6) 1 calc R . P J 1
H88C H 0.566661 0.693414 0.464047 0.128 Uiso 0.551(6) 1 calc R . P J 1
C90 C 0.6292(2) 0.7123(5) 0.4436(2) 0.0901(18) Uani 0.551(6) 1 d D U P J 1
H90A H 0.640104 0.716165 0.426701 0.135 Uiso 0.551(6) 1 calc R . P J 1
H90B H 0.617919 0.763615 0.446245 0.135 Uiso 0.551(6) 1 calc R . P J 1
H90C H 0.650943 0.697436 0.463358 0.135 Uiso 0.551(6) 1 calc R . P J 1
C94 C 0.5096(2) 0.2920(4) 0.3169(2) 0.0797(16) Uani 0.688(10) 1 d D U P K 1
H94A H 0.487931 0.278851 0.324655 0.120 Uiso 0.688(10) 1 calc R . P K 1
H94B H 0.497740 0.305926 0.294489 0.120 Uiso 0.688(10) 1 calc R . P K 1
H94C H 0.527553 0.246226 0.319646 0.120 Uiso 0.688(10) 1 calc R . P K 1
C96 C 0.5526(2) 0.3419(5) 0.37197(13) 0.0697(16) Uani 0.688(10) 1 d D U P K 1
H96A H 0.530576 0.328132 0.379212 0.105 Uiso 0.688(10) 1 calc R . P K 1
H96B H 0.570930 0.296574 0.375081 0.105 Uiso 0.688(10) 1 calc R . P K 1
H96C H 0.567662 0.387233 0.384082 0.105 Uiso 0.688(10) 1 calc R . P K 1
C98 C 0.56928(19) 0.3860(5) 0.32412(19) 0.0680(15) Uani 0.688(10) 1 d D U P K 1
H98A H 0.586074 0.339179 0.325135 0.102 Uiso 0.688(10) 1 calc R . P K 1
H98B H 0.557565 0.404666 0.302252 0.102 Uiso 0.688(10) 1 calc R . P K 1
H98C H 0.586033 0.427871 0.337487 0.102 Uiso 0.688(10) 1 calc R . P K 1
C101 C 0.3681(2) 0.6392(5) 0.24248(19) 0.0945(17) Uani 0.707(5) 1 d D U P L 1
H10D H 0.351831 0.604674 0.250583 0.142 Uiso 0.707(5) 1 calc R . P L 1
H10E H 0.373854 0.688828 0.254436 0.142 Uiso 0.707(5) 1 calc R . P L 1
H10F H 0.352968 0.650482 0.220123 0.142 Uiso 0.707(5) 1 calc R . P L 1
C103 C 0.3987(3) 0.5197(4) 0.22655(17) 0.0925(17) Uani 0.707(5) 1 d D U P L 1
H10G H 0.382557 0.484740 0.234586 0.139 Uiso 0.707(5) 1 calc R . P L 1
H10H H 0.383252 0.532259 0.204353 0.139 Uiso 0.707(5) 1 calc R . P L 1
H10I H 0.423971 0.493101 0.228317 0.139 Uiso 0.707(5) 1 calc R . P L 1
C105 C 0.4339(2) 0.6521(4) 0.23329(17) 0.0865(17) Uani 0.707(5) 1 d D U P L 1
H10J H 0.418931 0.662612 0.210845 0.130 Uiso 0.707(5) 1 calc R . P L 1
H10K H 0.439212 0.702079 0.245004 0.130 Uiso 0.707(5) 1 calc R . P L 1
H10L H 0.459682 0.626211 0.235877 0.130 Uiso 0.707(5) 1 calc R . P L 1
C4 C 0.2858(5) 0.3764(9) 0.44663(17) 0.0924(19) Uani 0.337(7) 1 d D U P A 2
H4A H 0.277792 0.428032 0.452243 0.139 Uiso 0.337(7) 1 calc R . P A 2
H4B H 0.272328 0.334297 0.453900 0.139 Uiso 0.337(7) 1 calc R . P A 2
H4C H 0.315281 0.370286 0.456721 0.139 Uiso 0.337(7) 1 calc R . P A 2
C6 C 0.2859(5) 0.2895(5) 0.4009(4) 0.0904(19) Uani 0.337(7) 1 d D U P A 2
H6A H 0.274735 0.247043 0.409925 0.136 Uiso 0.337(7) 1 calc R . P A 2
H6B H 0.275396 0.284538 0.377809 0.136 Uiso 0.337(7) 1 calc R . P A 2
H6C H 0.315542 0.285434 0.408949 0.136 Uiso 0.337(7) 1 calc R . P A 2
C8 C 0.22688(19) 0.3830(9) 0.3938(4) 0.092(2) Uani 0.337(7) 1 d D U P A 2
H8A H 0.219283 0.434571 0.399892 0.138 Uiso 0.337(7) 1 calc R . P A 2
H8B H 0.219406 0.381102 0.370886 0.138 Uiso 0.337(7) 1 calc R . P A 2
H8C H 0.212635 0.340962 0.400448 0.138 Uiso 0.337(7) 1 calc R . P A 2
C11 C 0.2091(5) 0.5098(8) 0.2791(4) 0.177(5) Uani 0.389(8) 1 d D U P B 2
H11P H 0.231729 0.479956 0.277048 0.266 Uiso 0.389(8) 1 calc R . P B 2
H11Q H 0.195166 0.477072 0.289745 0.266 Uiso 0.389(8) 1 calc R . P B 2
H11R H 0.190079 0.524508 0.258071 0.266 Uiso 0.389(8) 1 calc R . P B 2
C13 C 0.2456(5) 0.6363(11) 0.2808(4) 0.177(5) Uani 0.389(8) 1 d D U P B 2
H13A H 0.268516 0.607474 0.278725 0.266 Uiso 0.389(8) 1 calc R . P B 2
H13B H 0.225937 0.648875 0.259759 0.266 Uiso 0.389(8) 1 calc R . P B 2
H13C H 0.255359 0.685382 0.292579 0.266 Uiso 0.389(8) 1 calc R . P B 2
C15 C 0.1897(4) 0.6307(10) 0.3014(4) 0.176(5) Uani 0.389(8) 1 d D U P B 2
H15A H 0.167226 0.631480 0.280973 0.264 Uiso 0.389(8) 1 calc R . P B 2
H15B H 0.180829 0.604965 0.317138 0.264 Uiso 0.389(8) 1 calc R . P B 2
H15C H 0.198170 0.685088 0.308134 0.264 Uiso 0.389(8) 1 calc R . P B 2
C25 C 0.3954(3) 0.6060(7) 0.5029(2) 0.0650(18) Uani 0.492(18) 1 d D U P C 2
H25A H 0.406723 0.595922 0.525700 0.098 Uiso 0.492(18) 1 calc R . P C 2
H25B H 0.383128 0.557298 0.491812 0.098 Uiso 0.492(18) 1 calc R . P C 2
H25C H 0.417027 0.623310 0.495790 0.098 Uiso 0.492(18) 1 calc R . P C 2
C27 C 0.3245(3) 0.6398(8) 0.5017(3) 0.0612(16) Uani 0.492(18) 1 d D U P C 2
H27A H 0.332192 0.626093 0.524051 0.092 Uiso 0.492(18) 1 calc R . P C 2
H27B H 0.303431 0.680640 0.496080 0.092 Uiso 0.492(18) 1 calc R . P C 2
H27C H 0.314205 0.592635 0.488724 0.092 Uiso 0.492(18) 1 calc R . P C 2
C29 C 0.3797(4) 0.7464(5) 0.5165(2) 0.0611(17) Uani 0.492(18) 1 d D U P C 2
H29A H 0.390889 0.730888 0.538783 0.092 Uiso 0.492(18) 1 calc R . P C 2
H29B H 0.401059 0.770154 0.510519 0.092 Uiso 0.492(18) 1 calc R . P C 2
H29C H 0.357879 0.785025 0.513278 0.092 Uiso 0.492(18) 1 calc R . P C 2
C32 C 0.3240(7) 1.1121(5) 0.4641(6) 0.0764(18) Uani 0.199(7) 1 d D U P D 2
H32A H 0.312169 1.129353 0.442006 0.115 Uiso 0.199(7) 1 calc R . P D 2
H32B H 0.314667 1.147017 0.477231 0.115 Uiso 0.199(7) 1 calc R . P D 2
H32C H 0.353615 1.114427 0.471186 0.115 Uiso 0.199(7) 1 calc R . P D 2
C34 C 0.3292(7) 0.9978(13) 0.5017(2) 0.0764(18) Uani 0.199(7) 1 d D U P D 2
H34A H 0.358771 1.000855 0.509039 0.115 Uiso 0.199(7) 1 calc R . P D 2
H34B H 0.319437 1.031913 0.514902 0.115 Uiso 0.199(7) 1 calc R . P D 2
H34C H 0.320978 0.943005 0.503244 0.115 Uiso 0.199(7) 1 calc R . P D 2
C36 C 0.26361(16) 1.0212(14) 0.4550(5) 0.0759(18) Uani 0.199(7) 1 d D U P D 2
H36A H 0.252106 1.038926 0.432987 0.114 Uiso 0.199(7) 1 calc R . P D 2
H36B H 0.255313 0.966439 0.456429 0.114 Uiso 0.199(7) 1 calc R . P D 2
H36C H 0.253772 1.055347 0.468087 0.114 Uiso 0.199(7) 1 calc R . P D 2
C40 C 0.2627(3) 1.0655(4) 0.34449(17) 0.0789(18) Uani 0.646(10) 1 d D U P E 2
H40A H 0.286896 1.095257 0.357144 0.118 Uiso 0.646(10) 1 calc R . P E 2
H40B H 0.246092 1.097919 0.326564 0.118 Uiso 0.646(10) 1 calc R . P E 2
H40C H 0.246916 1.052053 0.357574 0.118 Uiso 0.646(10) 1 calc R . P E 2
C42 C 0.2375(2) 0.9405(5) 0.31199(17) 0.0759(17) Uani 0.646(10) 1 d D U P E 2
H42A H 0.221154 0.972186 0.293750 0.114 Uiso 0.646(10) 1 calc R . P E 2
H42B H 0.245907 0.891393 0.304661 0.114 Uiso 0.646(10) 1 calc R . P E 2
H42C H 0.221384 0.927722 0.324879 0.114 Uiso 0.646(10) 1 calc R . P E 2
C44 C 0.3010(2) 1.0101(6) 0.31174(16) 0.0681(16) Uani 0.646(10) 1 d D U P E 2
H44A H 0.325009 1.040220 0.324595 0.102 Uiso 0.646(10) 1 calc R . P E 2
H44B H 0.309572 0.961582 0.304101 0.102 Uiso 0.646(10) 1 calc R . P E 2
H44C H 0.284588 1.042285 0.293687 0.102 Uiso 0.646(10) 1 calc R . P E 2
C49 C 0.4093(4) 1.1855(6) 0.35743(12) 0.0666(16) Uani 0.382(7) 1 d D U P F 2
H49A H 0.430593 1.159989 0.351789 0.100 Uiso 0.382(7) 1 calc R . P F 2
H49B H 0.383862 1.156428 0.347819 0.100 Uiso 0.382(7) 1 calc R . P F 2
H49C H 0.405708 1.240193 0.349685 0.100 Uiso 0.382(7) 1 calc R . P F 2
C51 C 0.4630(2) 1.2293(6) 0.4095(3) 0.0634(18) Uani 0.382(7) 1 d D U P F 2
H51A H 0.470518 1.230293 0.432440 0.095 Uiso 0.382(7) 1 calc GR . P F 2
H51B H 0.460472 1.283717 0.401462 0.095 Uiso 0.382(7) 1 calc GR . P F 2
H51C H 0.484049 1.201614 0.404225 0.095 Uiso 0.382(7) 1 calc GR . P F 2
C53 C 0.3885(3) 1.2258(6) 0.4034(3) 0.0659(15) Uani 0.382(7) 1 d D U P F 2
H53A H 0.386785 1.282081 0.397842 0.099 Uiso 0.382(7) 1 calc R . P F 2
H53B H 0.362314 1.200368 0.392188 0.099 Uiso 0.382(7) 1 calc R . P F 2
H53C H 0.395271 1.220466 0.426257 0.099 Uiso 0.382(7) 1 calc R . P F 2
C62 C 0.6312(3) 0.9803(8) 0.4008(4) 0.081(2) Uani 0.397(12) 1 d D U P G 2
H62A H 0.652804 1.019740 0.404815 0.121 Uiso 0.397(12) 1 calc R . P G 2
H62B H 0.638515 0.942517 0.418299 0.121 Uiso 0.397(12) 1 calc R . P G 2
H62C H 0.627752 0.952013 0.381120 0.121 Uiso 0.397(12) 1 calc R . P G 2
C64 C 0.5954(4) 1.0686(9) 0.4284(3) 0.081(2) Uani 0.397(12) 1 d D U P G 2
H64A H 0.569756 1.094659 0.425976 0.122 Uiso 0.397(12) 1 calc R . P G 2
H64B H 0.602633 1.031493 0.446207 0.122 Uiso 0.397(12) 1 calc R . P G 2
H64C H 0.616795 1.108508 0.432507 0.122 Uiso 0.397(12) 1 calc R . P G 2
C66 C 0.5768(4) 1.0790(8) 0.3685(3) 0.083(2) Uani 0.397(12) 1 d D U P G 2
H66A H 0.551425 1.104927 0.366959 0.124 Uiso 0.397(12) 1 calc R . P G 2
H66B H 0.597681 1.119278 0.370981 0.124 Uiso 0.397(12) 1 calc R . P G 2
H66C H 0.572549 1.048436 0.349240 0.124 Uiso 0.397(12) 1 calc R . P G 2
C70 C 0.4642(4) 1.0478(6) 0.2942(3) 0.093(2) Uani 0.390(7) 1 d D U P H 2
H70A H 0.461801 1.076479 0.312218 0.140 Uiso 0.390(7) 1 calc R . P H 2
H70B H 0.492751 1.036481 0.298365 0.140 Uiso 0.390(7) 1 calc R . P H 2
H70C H 0.453011 1.080267 0.275151 0.140 Uiso 0.390(7) 1 calc R . P H 2
C72 C 0.3952(2) 0.9882(9) 0.2826(3) 0.0945(19) Uani 0.390(7) 1 d D U P H 2
H72A H 0.392779 1.016701 0.300615 0.142 Uiso 0.390(7) 1 calc R . P H 2
H72B H 0.384553 1.021172 0.263647 0.142 Uiso 0.390(7) 1 calc R . P H 2
H72C H 0.379698 0.938790 0.279277 0.142 Uiso 0.390(7) 1 calc R . P H 2
C74 C 0.4441(4) 0.9242(8) 0.2611(2) 0.0956(19) Uani 0.390(7) 1 d D U P H 2
H74A H 0.430292 0.954082 0.241682 0.143 Uiso 0.390(7) 1 calc R . P H 2
H74B H 0.472795 0.918184 0.264210 0.143 Uiso 0.390(7) 1 calc R . P H 2
H74C H 0.431613 0.871800 0.259467 0.143 Uiso 0.390(7) 1 calc R . P H 2
C78 C 0.5784(5) 0.6700(7) 0.2781(3) 0.0876(18) Uani 0.310(5) 1 d D U P I 2
H78A H 0.598339 0.677127 0.268003 0.131 Uiso 0.310(5) 1 calc R . P I 2
H78B H 0.578872 0.614835 0.284901 0.131 Uiso 0.310(5) 1 calc R . P I 2
H78C H 0.551323 0.682953 0.262989 0.131 Uiso 0.310(5) 1 calc R . P I 2
C80 C 0.6293(3) 0.6979(9) 0.3327(3) 0.0892(19) Uani 0.310(5) 1 d D U P I 2
H80A H 0.636058 0.732893 0.351089 0.134 Uiso 0.310(5) 1 calc R . P I 2
H80B H 0.626394 0.643516 0.339022 0.134 Uiso 0.310(5) 1 calc R . P I 2
H80C H 0.650998 0.700097 0.324160 0.134 Uiso 0.310(5) 1 calc R . P I 2
C82 C 0.5939(5) 0.8111(4) 0.2971(3) 0.0859(18) Uani 0.310(5) 1 d D U P I 2
H82A H 0.600563 0.846116 0.315478 0.129 Uiso 0.310(5) 1 calc R . P I 2
H82B H 0.615684 0.812950 0.288701 0.129 Uiso 0.310(5) 1 calc R . P I 2
H82C H 0.568461 0.828542 0.280808 0.129 Uiso 0.310(5) 1 calc R . P I 2
C85 C 0.6305(3) 0.6181(7) 0.4253(3) 0.0878(17) Uani 0.449(6) 1 d D U P J 2
H85A H 0.638969 0.660051 0.414136 0.132 Uiso 0.449(6) 1 calc R . P J 2
H85B H 0.653376 0.602755 0.444224 0.132 Uiso 0.449(6) 1 calc R . P J 2
H85C H 0.621185 0.572127 0.411350 0.132 Uiso 0.449(6) 1 calc R . P J 2
C87 C 0.5818(3) 0.5830(6) 0.4524(2) 0.0878(18) Uani 0.449(6) 1 d D U P J 2
H87A H 0.559599 0.602863 0.458434 0.132 Uiso 0.449(6) 1 calc R . P J 2
H87B H 0.572419 0.536985 0.438569 0.132 Uiso 0.449(6) 1 calc R . P J 2
H87C H 0.604610 0.567612 0.471442 0.132 Uiso 0.449(6) 1 calc R . P J 2
C89 C 0.6098(3) 0.7220(5) 0.4565(2) 0.0872(19) Uani 0.449(6) 1 d D U P J 2
H89A H 0.587563 0.741303 0.462568 0.131 Uiso 0.449(6) 1 calc R . P J 2
H89B H 0.632820 0.707273 0.475541 0.131 Uiso 0.449(6) 1 calc R . P J 2
H89C H 0.618108 0.763840 0.445237 0.131 Uiso 0.449(6) 1 calc R . P J 2
C93 C 0.5110(4) 0.3231(9) 0.3036(2) 0.075(2) Uani 0.312(10) 1 d D U P K 2
H93A H 0.506189 0.361697 0.286551 0.113 Uiso 0.312(10) 1 calc R . P K 2
H93B H 0.527140 0.279014 0.300497 0.113 Uiso 0.312(10) 1 calc R . P K 2
H93C H 0.485018 0.303052 0.303502 0.113 Uiso 0.312(10) 1 calc R . P K 2
C95 C 0.5426(5) 0.3037(8) 0.3637(3) 0.0737(17) Uani 0.312(10) 1 d D U P K 2
H95A H 0.560475 0.261439 0.361660 0.111 Uiso 0.312(10) 1 calc R . P K 2
H95B H 0.555634 0.331057 0.383884 0.111 Uiso 0.312(10) 1 calc R . P K 2
H95C H 0.516895 0.280735 0.362944 0.111 Uiso 0.312(10) 1 calc R . P K 2
C97 C 0.5753(3) 0.3991(9) 0.3360(4) 0.0671(19) Uani 0.312(10) 1 d D U P K 2
H97A H 0.569716 0.436710 0.318556 0.101 Uiso 0.312(10) 1 calc R . P K 2
H97B H 0.589300 0.426419 0.356077 0.101 Uiso 0.312(10) 1 calc R . P K 2
H97C H 0.592489 0.356222 0.333472 0.101 Uiso 0.312(10) 1 calc R . P K 2
C102 C 0.3648(3) 0.5667(9) 0.2285(3) 0.0901(19) Uani 0.293(5) 1 d D U P L 2
H10M H 0.363828 0.509483 0.231684 0.135 Uiso 0.293(5) 1 calc R . P L 2
H10N H 0.346172 0.593486 0.236692 0.135 Uiso 0.293(5) 1 calc R . P L 2
H10O H 0.356770 0.577846 0.205868 0.135 Uiso 0.293(5) 1 calc R . P L 2
C104 C 0.4376(4) 0.5555(9) 0.2326(4) 0.0901(18) Uani 0.293(5) 1 d D U P L 2
H10P H 0.465262 0.574546 0.243653 0.135 Uiso 0.293(5) 1 calc R . P L 2
H10Q H 0.436569 0.498173 0.235477 0.135 Uiso 0.293(5) 1 calc R . P L 2
H10R H 0.429239 0.567490 0.210011 0.135 Uiso 0.293(5) 1 calc R . P L 2
C106 C 0.4098(5) 0.6876(4) 0.2410(4) 0.0904(19) Uani 0.293(5) 1 d D U P L 2
H10S H 0.437413 0.707142 0.252124 0.136 Uiso 0.293(5) 1 calc R . P L 2
H10T H 0.401747 0.698674 0.218361 0.136 Uiso 0.293(5) 1 calc R . P L 2
H10U H 0.391149 0.714314 0.249184 0.136 Uiso 0.293(5) 1 calc R . P L 2
I1 I 0.37229(7) 0.79111(19) 0.33454(5) 0.0817(9) Uani 0.232(2) 1 d D U P M 1
I2 I 0.32239(19) 0.70651(19) 0.28693(7) 0.167(2) Uani 0.232(2) 1 d D U P M 1
I3 I 0.39136(10) 0.74719(17) 0.33022(8) 0.0923(13) Uani 0.177(2) 1 d D U P N 2
I4 I 0.31092(11) 0.7514(3) 0.30118(14) 0.139(2) Uani 0.177(2) 1 d D U P N 2
I5 I 0.3542(4) 0.7501(7) 0.3387(3) 0.101(5) Uani 0.0448(15) 1 d D U P O 3
I6 I 0.3782(5) 0.7656(11) 0.2911(3) 0.146(7) Uani 0.0448(15) 1 d D U P O 3


_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 1.9094(18) . ?
Cr1 F8 1.9186(19) . ?
Cr1 O1 1.952(3) . ?
Cr1 O3 1.957(3) . ?
Cr1 O30 1.949(2) . ?
Cr1 O32 1.953(2) . ?
Cr2 F1 1.8981(18) . ?
Cr2 F2 1.9115(19) . ?
Cr2 O2 1.956(3) . ?
Cr2 O4 1.948(3) . ?
Cr2 O5 1.955(2) . ?
Cr2 O7 1.950(2) . ?
Cr3 F2 1.9073(19) . ?
Cr3 F3 1.9082(19) . ?
Cr3 O6 1.949(3) . ?
Cr3 O8 1.964(2) . ?
Cr3 O9 1.952(3) . ?
Cr3 O11 1.951(3) . ?
Cr4 F3 1.9103(19) . ?
Cr4 F4 1.9205(19) . ?
Cr4 O10 1.954(3) . ?
Cr4 O12 1.957(2) . ?
Cr4 O13 1.945(3) . ?
Cr4 O15 1.950(3) . ?
Cr5 F4 1.919(2) . ?
Cr5 F5 1.9196(19) . ?
Cr5 O14 1.942(3) . ?
Cr5 O16 1.942(3) . ?
Cr5 O17 1.948(3) . ?
Cr5 O19 1.954(3) . ?
Cr6 F5 1.9053(19) . ?
Cr6 F6 1.9097(19) . ?
Cr6 O18 1.945(3) . ?
Cr6 O20 1.952(3) . ?
Cr6 O21 1.953(3) . ?
Cr6 O23 1.952(3) . ?
Cr7 F6 1.9060(19) . ?
Cr7 F7 1.8989(19) . ?
Cr7 O22 1.954(3) . ?
Cr7 O24 1.959(3) . ?
Cr7 O25 1.951(3) . ?
Cr7 O27 1.951(3) . ?
Cr8 F7 1.9139(18) . ?
Cr8 F8 1.9199(19) . ?
Cr8 O26 1.944(2) . ?
Cr8 O28 1.960(2) . ?
Cr8 O29 1.951(2) . ?
Cr8 O31 1.959(2) . ?
O1 C1 1.255(4) . ?
O2 C1 1.252(4) . ?
O3 C9 1.253(5) . ?
O4 C9 1.240(5) . ?
O5 C17 1.259(4) . ?
O6 C17 1.250(5) . ?
O7 C22 1.257(4) . ?
O8 C22 1.252(4) . ?
O9 C30 1.257(5) . ?
O10 C30 1.247(5) . ?
O11 C38 1.252(4) . ?
O12 C38 1.251(4) . ?
O13 C46 1.252(5) . ?
O14 C46 1.245(5) . ?
O15 C54 1.242(4) . ?
O16 C54 1.251(5) . ?
O17 C59 1.221(5) . ?
O18 C59 1.240(5) . ?
O19 C67 1.241(5) . ?
O20 C67 1.239(5) . ?
O21 C75 1.230(5) . ?
O22 C75 1.236(5) . ?
O23 C83 1.246(5) . ?
O24 C83 1.247(5) . ?
O25 C91 1.251(4) . ?
O26 C91 1.242(4) . ?
O27 C99 1.254(4) . ?
O28 C99 1.255(4) . ?
O29 C107 1.250(4) . ?
O30 C107 1.256(4) . ?
O31 C112 1.259(4) . ?
O32 C112 1.253(4) . ?
C1 C2 1.522(3) . ?
C2 C3 1.522(3) . ?
C2 C5 1.524(4) . ?
C2 C7 1.522(3) . ?
C2 C4 1.522(4) . ?
C2 C6 1.522(4) . ?
C2 C8 1.523(4) . ?
C9 C10 1.498(5) . ?
C10 C12 1.497(5) . ?
C10 C14 1.499(5) . ?
C10 C16 1.500(5) . ?
C10 C11 1.498(5) . ?
C10 C13 1.500(5) . ?
C10 C15 1.498(5) . ?
C17 C18 1.523(5) . ?
C18 C19 1.514(8) . ?
C18 C20 1.523(7) . ?
C18 C21 1.524(7) . ?
C22 C23 1.527(3) . ?
C23 C24 1.529(3) . ?
C23 C26 1.528(3) . ?
C23 C28 1.529(3) . ?
C23 C25 1.528(3) . ?
C23 C27 1.530(3) . ?
C23 C29 1.527(3) . ?
C30 C31 1.522(3) . ?
C31 C33 1.521(3) . ?
C31 C35 1.522(3) . ?
C31 C37 1.521(3) . ?
C31 C32 1.522(3) . ?
C31 C34 1.521(3) . ?
C31 C36 1.522(3) . ?
C38 C39 1.523(3) . ?
C39 C41 1.523(3) . ?
C39 C43 1.525(3) . ?
C39 C45 1.522(3) . ?
C39 C40 1.524(3) . ?
C39 C42 1.519(3) . ?
C39 C44 1.523(3) . ?
C46 C47 1.525(3) . ?
C47 C48 1.523(3) . ?
C47 C50 1.523(3) . ?
C47 C52 1.528(3) . ?
C47 C49 1.527(3) . ?
C47 C51 1.526(3) . ?
C47 C53 1.523(3) . ?
C54 C55 1.527(5) . ?
C55 C56 1.534(7) . ?
C55 C57 1.526(8) . ?
C55 C58 1.512(8) . ?
C59 C60 1.527(3) . ?
C60 C61 1.528(3) . ?
C60 C63 1.528(3) . ?
C60 C65 1.527(3) . ?
C60 C62 1.527(3) . ?
C60 C64 1.528(3) . ?
C60 C66 1.528(3) . ?
C67 C68 1.514(3) . ?
C68 C69 1.515(4) . ?
C68 C71 1.513(4) . ?
C68 C73 1.518(4) . ?
C68 C70 1.516(4) . ?
C68 C72 1.515(4) . ?
C68 C74 1.512(4) . ?
C75 C76 1.516(3) . ?
C76 C77 1.518(4) . ?
C76 C79 1.517(3) . ?
C76 C81 1.515(4) . ?
C76 C78 1.515(4) . ?
C76 C80 1.517(4) . ?
C76 C82 1.516(4) . ?
C83 C84 1.517(3) . ?
C84 C86 1.517(4) . ?
C84 C88 1.515(4) . ?
C84 C90 1.515(4) . ?
C84 C85 1.515(4) . ?
C84 C87 1.515(4) . ?
C84 C89 1.517(4) . ?
C91 C92 1.531(3) . ?
C92 C94 1.533(3) . ?
C92 C96 1.535(3) . ?
C92 C98 1.530(3) . ?
C92 C93 1.532(3) . ?
C92 C95 1.529(3) . ?
C92 C97 1.532(3) . ?
C99 C100 1.518(3) . ?
C100 C101 1.520(3) . ?
C100 C103 1.518(3) . ?
C100 C105 1.517(3) . ?
C100 C102 1.517(4) . ?
C100 C104 1.519(4) . ?
C100 C106 1.518(4) . ?
C107 C108 1.527(5) . ?
C108 C109 1.523(6) . ?
C108 C110 1.521(6) . ?
C108 C111 1.522(6) . ?
C112 C113 1.520(5) . ?
C113 C114 1.524(7) . ?
C113 C115 1.519(7) . ?
C113 C116 1.534(6) . ?
I1 I2 2.604(3) . ?
I3 I4 2.616(4) . ?
I5 I6 2.556(13) . ?

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 88.86(8) . . ?
F1 Cr1 O1 93.88(9) . . ?
F1 Cr1 O3 90.60(10) . . ?
F1 Cr1 O30 177.87(10) . . ?
F1 Cr1 O32 85.08(9) . . ?
F8 Cr1 O1 176.45(10) . . ?
F8 Cr1 O3 91.65(11) . . ?
F8 Cr1 O30 90.52(9) . . ?
F8 Cr1 O32 90.64(9) . . ?
O1 Cr1 O3 90.57(12) . . ?
O1 Cr1 O32 87.35(11) . . ?
O30 Cr1 O1 86.81(11) . . ?
O30 Cr1 O3 87.38(11) . . ?
O30 Cr1 O32 96.97(11) . . ?
O32 Cr1 O3 175.06(11) . . ?
F1 Cr2 F2 89.11(8) . . ?
F1 Cr2 O2 91.83(10) . . ?
F1 Cr2 O4 91.09(9) . . ?
F1 Cr2 O5 177.81(10) . . ?
F1 Cr2 O7 90.53(9) . . ?
F2 Cr2 O2 178.24(10) . . ?
F2 Cr2 O4 89.87(10) . . ?
F2 Cr2 O5 92.32(10) . . ?
F2 Cr2 O7 90.95(10) . . ?
O4 Cr2 O2 91.60(12) . . ?
O4 Cr2 O5 87.26(11) . . ?
O4 Cr2 O7 178.19(11) . . ?
O5 Cr2 O2 86.78(11) . . ?
O7 Cr2 O2 87.55(12) . . ?
O7 Cr2 O5 91.10(11) . . ?
F2 Cr3 F3 89.85(8) . . ?
F2 Cr3 O6 89.99(10) . . ?
F2 Cr3 O8 92.54(9) . . ?
F2 Cr3 O9 176.80(10) . . ?
F2 Cr3 O11 90.21(10) . . ?
F3 Cr3 O6 179.62(11) . . ?
F3 Cr3 O8 89.19(10) . . ?
F3 Cr3 O9 93.35(10) . . ?
F3 Cr3 O11 91.48(10) . . ?
O6 Cr3 O8 91.16(11) . . ?
O6 Cr3 O9 86.81(11) . . ?
O6 Cr3 O11 88.18(12) . . ?
O9 Cr3 O8 87.50(11) . . ?
O11 Cr3 O8 177.17(11) . . ?
O11 Cr3 O9 89.72(12) . . ?
F3 Cr4 F4 89.72(8) . . ?
F3 Cr4 O10 92.06(10) . . ?
F3 Cr4 O12 91.14(10) . . ?
F3 Cr4 O13 177.37(10) . . ?
F3 Cr4 O15 87.60(10) . . ?
F4 Cr4 O10 177.68(10) . . ?
F4 Cr4 O12 90.50(10) . . ?
F4 Cr4 O13 92.07(10) . . ?
F4 Cr4 O15 90.04(10) . . ?
O10 Cr4 O12 90.95(12) . . ?
O13 Cr4 O10 86.20(12) . . ?
O13 Cr4 O12 86.91(12) . . ?
O13 Cr4 O15 94.33(12) . . ?
O15 Cr4 O10 88.55(12) . . ?
O15 Cr4 O12 178.63(11) . . ?
F4 Cr5 F5 91.74(8) . . ?
F4 Cr5 O14 90.73(11) . . ?
F4 Cr5 O16 90.34(10) . . ?
F4 Cr5 O17 175.76(11) . . ?
F4 Cr5 O19 90.03(11) . . ?
F5 Cr5 O14 176.58(11) . . ?
F5 Cr5 O16 87.29(10) . . ?
F5 Cr5 O17 92.28(10) . . ?
F5 Cr5 O19 90.25(10) . . ?
O14 Cr5 O17 85.30(13) . . ?
O14 Cr5 O19 87.40(13) . . ?
O16 Cr5 O14 95.06(13) . . ?
O16 Cr5 O17 88.51(13) . . ?
O16 Cr5 O19 177.52(12) . . ?
O17 Cr5 O19 91.30(14) . . ?
F5 Cr6 F6 90.02(8) . . ?
F5 Cr6 O18 93.16(11) . . ?
F5 Cr6 O20 90.55(10) . . ?
F5 Cr6 O21 178.45(11) . . ?
F5 Cr6 O23 90.60(11) . . ?
F6 Cr6 O18 176.77(11) . . ?
F6 Cr6 O20 89.87(11) . . ?
F6 Cr6 O21 91.04(10) . . ?
F6 Cr6 O23 92.13(10) . . ?
O18 Cr6 O20 90.68(15) . . ?
O18 Cr6 O21 85.80(13) . . ?
O18 Cr6 O23 87.26(14) . . ?
O20 Cr6 O21 88.33(14) . . ?
O20 Cr6 O23 177.69(14) . . ?
O23 Cr6 O21 90.49(15) . . ?
F6 Cr7 O22 92.18(10) . . ?
F6 Cr7 O24 91.62(10) . . ?
F6 Cr7 O25 178.25(12) . . ?
F6 Cr7 O27 89.46(10) . . ?
F7 Cr7 F6 88.84(8) . . ?
F7 Cr7 O22 178.40(11) . . ?
F7 Cr7 O24 90.74(11) . . ?
F7 Cr7 O25 92.29(11) . . ?
F7 Cr7 O27 90.51(10) . . ?
O22 Cr7 O24 90.47(14) . . ?
O25 Cr7 O22 86.72(12) . . ?
O25 Cr7 O24 87.03(14) . . ?
O25 Cr7 O27 91.86(13) . . ?
O27 Cr7 O22 88.26(13) . . ?
O27 Cr7 O24 178.36(13) . . ?
F7 Cr8 F8 90.89(8) . . ?
F7 Cr8 O26 92.84(9) . . ?
F7 Cr8 O28 90.20(9) . . ?
F7 Cr8 O29 177.47(10) . . ?
F7 Cr8 O31 84.96(9) . . ?
F8 Cr8 O26 175.52(10) . . ?
F8 Cr8 O28 90.27(10) . . ?
F8 Cr8 O29 89.81(9) . . ?
F8 Cr8 O31 90.28(9) . . ?
O26 Cr8 O28 92.20(12) . . ?
O26 Cr8 O29 86.56(10) . . ?
O26 Cr8 O31 87.58(11) . . ?
O29 Cr8 O28 87.37(11) . . ?
O29 Cr8 O31 97.46(11) . . ?
O31 Cr8 O28 175.14(11) . . ?
Cr2 F1 Cr1 123.84(10) . . ?
Cr3 F2 Cr2 123.45(10) . . ?
Cr3 F3 Cr4 123.98(9) . . ?
Cr5 F4 Cr4 124.38(10) . . ?
Cr6 F5 Cr5 124.19(9) . . ?
Cr7 F6 Cr6 124.38(10) . . ?
Cr7 F7 Cr8 125.01(10) . . ?
Cr1 F8 Cr8 124.79(10) . . ?
C1 O1 Cr1 133.7(2) . . ?
C1 O2 Cr2 131.2(2) . . ?
C9 O3 Cr1 129.1(3) . . ?
C9 O4 Cr2 135.7(2) . . ?
C17 O5 Cr2 133.3(2) . . ?
C17 O6 Cr3 129.2(2) . . ?
C22 O7 Cr2 128.4(2) . . ?
C22 O8 Cr3 134.8(2) . . ?
C30 O9 Cr3 135.0(2) . . ?
C30 O10 Cr4 131.6(2) . . ?
C38 O11 Cr3 130.5(2) . . ?
C38 O12 Cr4 136.0(2) . . ?
C46 O13 Cr4 133.5(2) . . ?
C46 O14 Cr5 134.7(2) . . ?
C54 O15 Cr4 132.9(2) . . ?
C54 O16 Cr5 133.6(2) . . ?
C59 O17 Cr5 135.9(2) . . ?
C59 O18 Cr6 134.0(3) . . ?
C67 O19 Cr5 134.1(3) . . ?
C67 O20 Cr6 135.0(3) . . ?
C75 O21 Cr6 134.1(3) . . ?
C75 O22 Cr7 134.6(3) . . ?
C83 O23 Cr6 135.7(2) . . ?
C83 O24 Cr7 133.3(2) . . ?
C91 O25 Cr7 133.1(2) . . ?
C91 O26 Cr8 134.9(2) . . ?
C99 O27 Cr7 135.2(2) . . ?
C99 O28 Cr8 132.2(2) . . ?
C107 O29 Cr8 134.4(2) . . ?
C107 O30 Cr1 132.9(2) . . ?
C112 O31 Cr8 130.8(2) . . ?
C112 O32 Cr1 130.8(2) . . ?
O1 C1 C2 117.5(3) . . ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C2 116.8(3) . . ?
C1 C2 C5 105.2(4) . . ?
C1 C2 C7 110.7(4) . . ?
C1 C2 C4 112.1(6) . . ?
C1 C2 C8 101.5(6) . . ?
C3 C2 C1 110.9(4) . . ?
C3 C2 C5 109.9(3) . . ?
C3 C2 C7 110.3(3) . . ?
C7 C2 C5 109.9(3) . . ?
C4 C2 C8 110.0(3) . . ?
C6 C2 C1 112.6(6) . . ?
C6 C2 C4 110.2(3) . . ?
C6 C2 C8 110.1(3) . . ?
O3 C9 C10 118.0(4) . . ?
O4 C9 O3 126.7(3) . . ?
O4 C9 C10 114.9(4) . . ?
C9 C10 C14 111.8(6) . . ?
C9 C10 C16 102.3(7) . . ?
C9 C10 C11 116.0(8) . . ?
C9 C10 C13 93.6(9) . . ?
C12 C10 C9 116.5(6) . . ?
C12 C10 C14 108.9(3) . . ?
C12 C10 C16 108.5(4) . . ?
C14 C10 C16 108.4(4) . . ?
C11 C10 C13 108.5(4) . . ?
C15 C10 C9 119.6(8) . . ?
C15 C10 C11 108.8(4) . . ?
C15 C10 C13 108.6(4) . . ?
O5 C17 C18 117.9(3) . . ?
O6 C17 O5 126.2(3) . . ?
O6 C17 C18 116.0(3) . . ?
C17 C18 C20 110.7(4) . . ?
C17 C18 C21 107.4(4) . . ?
C19 C18 C17 107.4(4) . . ?
C19 C18 C20 111.5(5) . . ?
C19 C18 C21 109.9(5) . . ?
C20 C18 C21 110.0(5) . . ?
O7 C22 C23 116.2(3) . . ?
O8 C22 O7 125.7(3) . . ?
O8 C22 C23 118.0(3) . . ?
C22 C23 C24 107.6(5) . . ?
C22 C23 C26 111.1(5) . . ?
C22 C23 C28 107.4(5) . . ?
C22 C23 C25 110.9(5) . . ?
C22 C23 C27 100.8(5) . . ?
C22 C23 C29 114.0(5) . . ?
C24 C23 C28 110.1(2) . . ?
C26 C23 C24 110.3(2) . . ?
C26 C23 C28 110.2(2) . . ?
C25 C23 C27 109.9(3) . . ?
C29 C23 C25 110.5(3) . . ?
C29 C23 C27 110.2(3) . . ?
O9 C30 C31 116.0(3) . . ?
O10 C30 O9 125.6(3) . . ?
O10 C30 C31 118.4(3) . . ?
C30 C31 C35 107.9(4) . . ?
C33 C31 C30 111.7(4) . . ?
C33 C31 C35 109.8(2) . . ?
C33 C31 C37 110.3(2) . . ?
C37 C31 C30 107.2(4) . . ?
C37 C31 C35 109.8(2) . . ?
C32 C31 C30 107.8(8) . . ?
C34 C31 C30 109.1(8) . . ?
C34 C31 C32 109.9(3) . . ?
C34 C31 C36 109.9(3) . . ?
C36 C31 C30 110.2(8) . . ?
C36 C31 C32 109.8(3) . . ?
O11 C38 C39 117.8(3) . . ?
O12 C38 O11 126.1(3) . . ?
O12 C38 C39 116.0(3) . . ?
C38 C39 C41 107.3(5) . . ?
C38 C39 C43 103.3(6) . . ?
C38 C39 C40 105.8(4) . . ?
C38 C39 C44 107.5(4) . . ?
C41 C39 C43 109.1(3) . . ?
C45 C39 C38 117.7(6) . . ?
C45 C39 C41 109.7(3) . . ?
C45 C39 C43 109.4(3) . . ?
C42 C39 C38 114.2(4) . . ?
C42 C39 C40 110.0(2) . . ?
C42 C39 C44 110.0(2) . . ?
C44 C39 C40 109.1(2) . . ?
O13 C46 C47 117.2(3) . . ?
O14 C46 O13 125.1(3) . . ?
O14 C46 C47 117.7(3) . . ?
C46 C47 C52 109.3(4) . . ?
C46 C47 C49 101.4(5) . . ?
C46 C47 C51 109.4(5) . . ?
C48 C47 C46 105.5(4) . . ?
C48 C47 C52 109.8(2) . . ?
C50 C47 C46 111.2(4) . . ?
C50 C47 C48 110.9(2) . . ?
C50 C47 C52 110.0(2) . . ?
C51 C47 C49 109.7(3) . . ?
C53 C47 C46 115.4(5) . . ?
C53 C47 C49 110.2(3) . . ?
C53 C47 C51 110.5(3) . . ?
O15 C54 O16 126.0(3) . . ?
O15 C54 C55 117.2(4) . . ?
O16 C54 C55 116.7(4) . . ?
C54 C55 C56 103.5(4) . . ?
C57 C55 C54 110.5(4) . . ?
C57 C55 C56 111.8(5) . . ?
C58 C55 C54 110.5(4) . . ?
C58 C55 C56 110.9(5) . . ?
C58 C55 C57 109.5(5) . . ?
O17 C59 O18 125.6(3) . . ?
O17 C59 C60 117.7(3) . . ?
O18 C59 C60 116.6(3) . . ?
C59 C60 C61 106.7(4) . . ?
C59 C60 C63 106.1(5) . . ?
C59 C60 C64 106.7(6) . . ?
C59 C60 C66 103.5(5) . . ?
C63 C60 C61 110.6(3) . . ?
C65 C60 C59 111.5(5) . . ?
C65 C60 C61 110.7(3) . . ?
C65 C60 C63 110.9(3) . . ?
C62 C60 C59 113.9(6) . . ?
C62 C60 C64 110.8(3) . . ?
C62 C60 C66 110.8(3) . . ?
C66 C60 C64 110.8(3) . . ?
O19 C67 C68 117.8(4) . . ?
O20 C67 O19 125.8(3) . . ?
O20 C67 C68 116.4(4) . . ?
C67 C68 C69 109.3(4) . . ?
C67 C68 C73 106.2(5) . . ?
C67 C68 C70 99.8(5) . . ?
C67 C68 C72 109.6(6) . . ?
C69 C68 C73 108.3(3) . . ?
C71 C68 C67 114.4(5) . . ?
C71 C68 C69 109.6(3) . . ?
C71 C68 C73 108.8(3) . . ?
C72 C68 C70 108.7(3) . . ?
C74 C68 C67 119.2(6) . . ?
C74 C68 C70 109.2(3) . . ?
C74 C68 C72 109.5(3) . . ?
O21 C75 O22 125.9(3) . . ?
O21 C75 C76 117.0(3) . . ?
O22 C75 C76 117.1(3) . . ?
C75 C76 C77 104.6(4) . . ?
C75 C76 C79 112.0(4) . . ?
C75 C76 C80 101.3(6) . . ?
C75 C76 C82 112.5(6) . . ?
C79 C76 C77 108.9(3) . . ?
C81 C76 C75 112.2(4) . . ?
C81 C76 C77 109.4(3) . . ?
C81 C76 C79 109.6(3) . . ?
C78 C76 C75 114.6(6) . . ?
C78 C76 C80 109.3(3) . . ?
C78 C76 C82 109.5(3) . . ?
C82 C76 C80 109.2(3) . . ?
O23 C83 O24 124.9(3) . . ?
O23 C83 C84 117.4(4) . . ?
O24 C83 C84 117.7(4) . . ?
C83 C84 C86 109.7(5) . . ?
C83 C84 C89 110.1(5) . . ?
C88 C84 C83 108.1(4) . . ?
C88 C84 C86 109.4(3) . . ?
C88 C84 C90 109.9(3) . . ?
C90 C84 C83 110.1(5) . . ?
C90 C84 C86 109.5(3) . . ?
C85 C84 C83 106.7(5) . . ?
C85 C84 C87 109.9(3) . . ?
C85 C84 C89 109.7(3) . . ?
C87 C84 C83 110.8(5) . . ?
C87 C84 C89 109.6(3) . . ?
O25 C91 C92 117.2(3) . . ?
O26 C91 O25 126.2(3) . . ?
O26 C91 C92 116.5(3) . . ?
C91 C92 C94 111.5(4) . . ?
C91 C92 C96 103.3(4) . . ?
C91 C92 C93 101.7(6) . . ?
C91 C92 C97 106.2(7) . . ?
C94 C92 C96 109.2(2) . . ?
C98 C92 C91 112.0(4) . . ?
C98 C92 C94 110.4(2) . . ?
C98 C92 C96 110.1(2) . . ?
C93 C92 C97 110.0(3) . . ?
C95 C92 C91 117.5(7) . . ?
C95 C92 C93 110.6(3) . . ?
C95 C92 C97 110.4(3) . . ?
O27 C99 O28 126.2(3) . . ?
O27 C99 C100 117.8(3) . . ?
O28 C99 C100 116.0(3) . . ?
C99 C100 C101 106.9(4) . . ?
C99 C100 C103 109.5(4) . . ?
C99 C100 C104 100.0(7) . . ?
C103 C100 C101 108.6(3) . . ?
C105 C100 C99 113.4(4) . . ?
C105 C100 C101 109.1(3) . . ?
C105 C100 C103 109.1(3) . . ?
C102 C100 C99 118.7(7) . . ?
C102 C100 C104 109.1(3) . . ?
C102 C100 C106 109.2(3) . . ?
C106 C100 C99 110.2(7) . . ?
C106 C100 C104 109.0(3) . . ?
O29 C107 O30 125.4(3) . . ?
O29 C107 C108 117.7(3) . . ?
O30 C107 C108 116.9(3) . . ?
C109 C108 C107 104.6(3) . . ?
C110 C108 C107 110.8(3) . . ?
C110 C108 C109 109.5(4) . . ?
C110 C108 C111 110.4(4) . . ?
C111 C108 C107 111.0(3) . . ?
C111 C108 C109 110.4(4) . . ?
O31 C112 C113 118.0(3) . . ?
O32 C112 O31 124.5(3) . . ?
O32 C112 C113 117.4(3) . . ?
C112 C113 C114 111.3(4) . . ?
C112 C113 C116 104.1(3) . . ?
C114 C113 C116 109.3(4) . . ?
C115 C113 C112 111.8(4) . . ?
C115 C113 C114 110.8(5) . . ?
C115 C113 C116 109.2(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 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.391
####################################################################### 
# 
# 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_vt_1_200_00_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1859945'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_vt_1_200_00         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        225 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT910_vt_1_200_00         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: eduction 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. 
;
_vrf_PLAT413_vt_1_200_00         
;
PROBLEM: Short Inter XH3 .. XHn H26B ..H17A                      1.98 Ang.  
RESPONSE: These short interactions are due to the disorder 
of the pivalates ligands. 
;
# end Validation Reply Form
_audit_creation_date             2018-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.73(Cl2)'
_chemical_formula_sum            'C80 H144 Cl1.47 Cr8 F8 O32'
_chemical_formula_weight         2237.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144Cl2
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'
Cl Cl 0.1484 0.1585 '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                   34.7964(9)
_cell_length_b                   16.5728(3)
_cell_length_c                   44.4195(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.368(3)
_cell_angle_gamma                90
_cell_volume                     23854.7(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    52747
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      28.1700
_cell_measurement_theta_min      2.3190
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54049
_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    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9351
_exptl_crystal_size_max          0.45
_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  0.0451
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            147914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -31.00   1.00    5.00    --   -7.80 -35.00 142.00   25
  2  ω      3.00  29.00   1.00    5.00    --   -7.80  35.00 -60.00   26
  3  ω    -22.00   4.00   1.00    5.00    --    5.00  57.00-180.00   26
  4  ω    -46.00  82.00   1.00    5.00    --   -7.80  38.00-180.00  128
  5  ω    -96.00  32.00   1.00    5.00    --   -7.80 -38.00 -30.00  128
  6  ω    -86.00 -47.00   1.00    5.00    --   -7.80 -57.00  60.00   39
  7  ω    -48.00 -19.00   1.00    5.00    --   -7.80 -57.00 -60.00   29
  8  ω    -94.00 -69.00   1.00    5.00    --   -7.80 -57.00 -60.00   25
;
_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      -0.0166345000
_diffrn_orient_matrix_UB_12      -0.0145698000
_diffrn_orient_matrix_UB_13      0.0040907000
_diffrn_orient_matrix_UB_21      -0.0103341000
_diffrn_orient_matrix_UB_22      -0.0127452000
_diffrn_orient_matrix_UB_23      -0.0161971000
_diffrn_orient_matrix_UB_31      0.0097809000
_diffrn_orient_matrix_UB_32      -0.0381785000
_diffrn_orient_matrix_UB_33      0.0038391000
_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                21000
_reflns_number_total             26196
_reflns_odcompleteness_completeness 86.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.10
_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         1.041
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1499
_refine_ls_number_reflns         26196
_refine_ls_number_restraints     1465
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.043
_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)+(0.0620P)²+97.5347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1495
_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. Cl2 molecule is described as disordered over 2 positions, with Cl-Cl bond distances restrained using SADI commands. The atomic displacement parameters (adp) of the Cl2 model have been restrained using SIMU commands.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C38 \\sim C40-C42 \\sim C38-C42 \\sim C41-C37 \\sim C41-C39 \\sim C37-C39
 with sigma of 0.04
 C36-C35 \\sim C36-C40 \\sim C36-C38 \\sim C36-C42 \\sim C36-C41 \\sim C36-C37
\\sim C36-C39
 with sigma of 0.02
 C65-C63 \\sim C65-C67 \\sim C63-C67 \\sim C62-C64 \\sim C62-C66 \\sim C64-C66
 with sigma of 0.004
 C61-C60 \\sim C61-C65 \\sim C61-C63 \\sim C61-C67 \\sim C61-C62 \\sim C61-C64
\\sim C61-C66
 with sigma of 0.002
 C32-C30 \\sim C32-C34 \\sim C30-C34 \\sim C29-C31 \\sim C29-C33 \\sim C31-C33
 with sigma of 0.004
 C28-C27 \\sim C28-C32 \\sim C28-C30 \\sim C28-C34 \\sim C28-C29 \\sim C28-C31
\\sim C28-C33
 with sigma of 0.002
 C47-C45 \\sim C47-C49 \\sim C45-C49 \\sim C50-C46 \\sim C50-C48 \\sim C46-C48
 with sigma of 0.04
 C44-C43 \\sim C44-C47 \\sim C44-C45 \\sim C44-C49 \\sim C44-C50 \\sim C44-C46
\\sim C44-C48
 with sigma of 0.02
 C113-C111 \\sim C113-C109 \\sim C111-C109 \\sim C112-C114 \\sim C112-C110
\\sim C114-C110
 with sigma of 0.004
 C108-C107 \\sim C108-C113 \\sim C108-C111 \\sim C108-C109 \\sim C108-C112
\\sim C108-C114 \\sim C108-
 C110
 with sigma of 0.002
 C54-C59 \\sim C54-C57 \\sim C59-C57 \\sim C53-C55 \\sim C53-C58 \\sim C55-C58
 with sigma of 0.004
 C52-C51 \\sim C52-C54 \\sim C52-C59 \\sim C52-C57 \\sim C52-C53 \\sim C52-C55
\\sim C52-C58
 with sigma of 0.002
 C91-C93 \\sim C91-C89 \\sim C93-C89 \\sim C92-C88 \\sim C92-C90 \\sim C88-C90
 with sigma of 0.004
 C87-C86 \\sim C87-C91 \\sim C87-C93 \\sim C87-C89 \\sim C87-C92 \\sim C87-C88
\\sim C87-C90
 with sigma of 0.002
 C72-C70 \\sim C72-C74 \\sim C70-C74 \\sim C73-C75 \\sim C73-C71 \\sim C75-C71
 with sigma of 0.004
 C69-C68 \\sim C69-C72 \\sim C69-C70 \\sim C69-C74 \\sim C69-C73 \\sim C69-C75
\\sim C69-C71
 with sigma of 0.002
 C6-C4 \\sim C6-C8 \\sim C4-C8 \\sim C3-C5 \\sim C3-C7 \\sim C5-C7
 with sigma of 0.004
 C2-C1 \\sim C2-C6 \\sim C2-C4 \\sim C2-C8 \\sim C2-C3 \\sim C2-C5 \\sim C2-C7
 with sigma of 0.002
 C18-C16 \\sim C18-C20 \\sim C16-C20 \\sim C21-C17 \\sim C21-C19 \\sim C17-C19
 with sigma of 0.004
 C15-C14 \\sim C15-C18 \\sim C15-C16 \\sim C15-C20 \\sim C15-C21 \\sim C15-C17
\\sim C15-C19
 with sigma of 0.002
 C101-C97 \\sim C101-C99 \\sim C97-C99 \\sim C96-C98 \\sim C96-C100 \\sim
C98-C100
 with sigma of 0.004
 C95-C94 \\sim C95-C101 \\sim C95-C97 \\sim C95-C99 \\sim C95-C96 \\sim C95-C98
\\sim C95-C100
 with sigma of 0.002
 Cl3-Cl2 \\sim Cl4-Cl1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl4 \\sim Cl2 \\sim Cl3: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C100 \\sim C101 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
C39 \\sim C38 \\sim C36 \\sim C40 \\sim C41 \\sim C42 \\sim C37: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C12 \\sim C10 \\sim C13 \\sim C11: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C17 \\sim C16 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C15: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C31 \\sim C28 \\sim C32 \\sim C33 \\sim C34 \\sim C29 \\sim C30: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C45 \\sim C44: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C63 \\sim C62 \\sim C67 \\sim C66 \\sim C65 \\sim C64 \\sim C61: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C55 \\sim C52 \\sim C57 \\sim C58 \\sim C59 \\sim C53 \\sim C54: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C7 \\sim C8 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C92 \\sim C93 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C36, C38, C40, C42, C37, C39, C41
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C61, C63, C65, C67, C62, C64, C66
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C30, C32, C34, C29, C31, C33
 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
 C108, C109, C111, C113, C110, C112, C114
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C52, C54, C57, C59, C53, C55, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C70, C72, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C87, C89, C91, C93, C88, C90, C92
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C70, C72, C74, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C69, C70, C72, C74, C71, C73, C75
 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
 C15, C16, C18, C20, C17, C19, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C95, C97, C99, C101, C96, C98, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C10, C11, C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1)=Sof(Cl4)=FVAR(1)
 Sof(Cl2)=Sof(Cl3)=FVAR(2)
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=
 Sof(C100)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=1-FVAR(3)
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=
 Sof(C101)=Sof(H10J)=Sof(H10K)=Sof(H10L)=FVAR(3)
 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(4)
 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(4)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(5)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(5)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=1-FVAR(6)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(6)
 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(7)
 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(7)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(8)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=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)=1-FVAR(9)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=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(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=1-FVAR(11)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(11)
 Sof(C110)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C112)=Sof(H11M)=Sof(H11N)=
 Sof(H11O)=Sof(C114)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=1-FVAR(12)
 Sof(C109)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C111)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C113)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(12)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=1-FVAR(13)
 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(13)
6.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C56(H56A,H56B,H56C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C85(H85A,H85B,H85C), C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C106(H10G,
 H10H,H10I), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C),
 C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C63(H63A,
 H63B,H63C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C),
 C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C89(H89A,H89B,H89C), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C),
 C101(H10J,H10K,H10L), C109(H10M,H10N,H10O), C111(H11D,H11E,H11F), C113(H11G,
 H11H,H11I), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C41(H41A,H41B,H41C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C62(H62A,
 H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C),
 C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C88(H88A,H88B,H88C), C90(H90A,H90B,
 H90C), C92(H92A,H92B,H92C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C),
 C100(H10P,H10Q,H10R), C110(H11J,H11K,H11L), C112(H11M,H11N,H11O), C114(H11P,
 H11Q,H11R)
;
_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 0.68857(2) 0.81954(3) 0.59074(2) 0.02751(11) Uani 1 1 d . . . . .
Cr2 Cr 0.61254(2) 0.95191(3) 0.58498(2) 0.02637(11) Uani 1 1 d . . . . .
Cr3 Cr 0.53058(2) 0.94848(3) 0.60922(2) 0.03011(12) Uani 1 1 d . . . . .
Cr4 Cr 0.48153(2) 0.80908(3) 0.63782(2) 0.03193(12) Uani 1 1 d . . . . .
Cr5 Cr 0.49849(2) 0.61297(3) 0.65926(2) 0.03075(12) Uani 1 1 d . . . . .
Cr6 Cr 0.57494(2) 0.48169(3) 0.66369(2) 0.02354(10) Uani 1 1 d . . . . .
Cr7 Cr 0.65955(2) 0.48632(3) 0.64250(2) 0.02464(11) Uani 1 1 d . . . . .
Cr8 Cr 0.69790(2) 0.61919(3) 0.60363(2) 0.02585(11) Uani 1 1 d . . . . .
F1 F 0.63259(5) 0.84483(10) 0.58415(4) 0.0268(4) Uani 1 1 d . . . . .
F2 F 0.58492(5) 0.91576(10) 0.61293(4) 0.0280(4) Uani 1 1 d . . . . .
F3 F 0.51493(5) 0.83937(10) 0.61389(4) 0.0282(4) Uani 1 1 d . . . . .
F4 F 0.51706(5) 0.71986(10) 0.65586(4) 0.0280(4) Uani 1 1 d . . . . .
F5 F 0.54032(5) 0.57228(10) 0.64518(4) 0.0276(4) Uani 1 1 d . . . . .
F6 F 0.62116(5) 0.53567(10) 0.65888(4) 0.0255(3) Uani 1 1 d . . . . .
F7 F 0.65402(5) 0.57745(10) 0.61482(4) 0.0264(4) Uani 1 1 d . . . . .
F8 F 0.68473(5) 0.72512(10) 0.61404(4) 0.0283(4) Uani 1 1 d . . . . .
O1 O 0.69533(7) 0.91493(14) 0.56729(6) 0.0406(6) Uani 1 1 d . . . . .
O2 O 0.63914(8) 0.99131(14) 0.55592(6) 0.0401(6) Uani 1 1 d . . . . .
O3 O 0.70837(7) 0.88124(14) 0.63095(6) 0.0384(5) Uani 1 1 d . . . . .
O4 O 0.66171(7) 0.97959(14) 0.62266(6) 0.0374(5) Uani 1 1 d . . . . .
O5 O 0.59466(8) 1.06296(13) 0.58618(6) 0.0395(6) Uani 1 1 d . . . . .
O6 O 0.54495(9) 1.06084(14) 0.60635(8) 0.0520(7) Uani 1 1 d . . . . .
O7 O 0.56439(7) 0.92237(14) 0.54730(5) 0.0355(5) Uani 1 1 d . . . . .
O8 O 0.51054(7) 0.92939(16) 0.56293(6) 0.0403(6) Uani 1 1 d . . . . .
O9 O 0.47623(9) 0.98979(15) 0.60418(8) 0.0523(7) Uani 1 1 d . . . . .
O10 O 0.44298(9) 0.89759(17) 0.62041(9) 0.0631(9) Uani 1 1 d . . . . .
O11 O 0.54965(9) 0.96353(16) 0.65605(6) 0.0478(6) Uani 1 1 d . . . . .
O12 O 0.51455(10) 0.87648(15) 0.67395(6) 0.0494(7) Uani 1 1 d . . . . .
O13 O 0.44712(9) 0.78160(16) 0.66263(8) 0.0595(8) Uani 1 1 d . . . . .
O14 O 0.45612(8) 0.65243(16) 0.67463(8) 0.0517(7) Uani 1 1 d . . . . .
O15 O 0.44622(8) 0.74414(16) 0.60146(7) 0.0494(7) Uani 1 1 d . . . . .
O16 O 0.45895(8) 0.61546(15) 0.61467(7) 0.0504(7) Uani 1 1 d . . . . .
O17 O 0.47804(8) 0.50455(15) 0.66212(8) 0.0540(8) Uani 1 1 d . . . . .
O18 O 0.52971(7) 0.41966(13) 0.66782(6) 0.0373(5) Uani 1 1 d . . . . .
O19 O 0.53660(8) 0.60935(15) 0.70421(6) 0.0406(6) Uani 1 1 d . . . . .
O20 O 0.58935(7) 0.52882(14) 0.70683(5) 0.0352(5) Uani 1 1 d . . . . .
O21 O 0.61028(7) 0.39050(13) 0.68456(6) 0.0323(5) Uani 1 1 d . . . . .
O22 O 0.66667(7) 0.39552(14) 0.67193(6) 0.0354(5) Uani 1 1 d . . . . .
O23 O 0.55785(6) 0.44220(13) 0.61912(5) 0.0301(5) Uani 1 1 d . . . . .
O24 O 0.61390(7) 0.44054(13) 0.60619(5) 0.0306(5) Uani 1 1 d . . . . .
O25 O 0.69703(7) 0.42948(14) 0.62614(6) 0.0400(6) Uani 1 1 d . . . . .
O26 O 0.71118(8) 0.51179(14) 0.59185(6) 0.0408(6) Uani 1 1 d . . . . .
O27 O 0.70553(7) 0.53883(16) 0.67635(6) 0.0398(6) Uani 1 1 d . . . . .
O28 O 0.73649(6) 0.60741(14) 0.64816(6) 0.0360(5) Uani 1 1 d . . . . .
O29 O 0.74436(7) 0.65887(14) 0.59308(6) 0.0373(5) Uani 1 1 d . . . . .
O30 O 0.74582(7) 0.79351(14) 0.59780(6) 0.0405(6) Uani 1 1 d . . . . .
O31 O 0.66048(7) 0.63189(14) 0.55882(5) 0.0357(5) Uani 1 1 d . . . . .
O32 O 0.66938(7) 0.76172(13) 0.54922(5) 0.0342(5) Uani 1 1 d . . . . .
C1 C 0.67304(11) 0.97387(19) 0.55386(8) 0.0355(7) Uani 1 1 d D . . . .
C2 C 0.68935(11) 1.0274(2) 0.53328(9) 0.0682(10) Uani 1 1 d D U . . .
C9 C 0.69549(10) 0.9461(2) 0.63829(8) 0.0347(7) Uani 1 1 d . . . . .
C10 C 0.72365(16) 0.9906(3) 0.66847(11) 0.0686(11) Uani 1 1 d . U . . .
C11 C 0.69879(17) 1.0190(3) 0.68812(12) 0.0790(13) Uani 1 1 d . U . . .
H11A H 0.676138 1.053476 0.674699 0.118 Uiso 1 1 calc R . . . .
H11B H 0.687477 0.972219 0.695555 0.118 Uiso 1 1 calc R . . . .
H11C H 0.716627 1.049762 0.706838 0.118 Uiso 1 1 calc R . . . .
C12 C 0.7383(2) 1.0671(4) 0.65607(15) 0.0989(17) Uani 1 1 d . U . . .
H12A H 0.714259 1.098987 0.643020 0.148 Uiso 1 1 calc R . . . .
H12B H 0.755633 1.099369 0.674501 0.148 Uiso 1 1 calc R . . . .
H12C H 0.754240 1.051646 0.642799 0.148 Uiso 1 1 calc R . . . .
C13 C 0.75812(18) 0.9383(4) 0.68861(13) 0.0935(17) Uani 1 1 d . U . . .
H13A H 0.774106 0.920075 0.675716 0.140 Uiso 1 1 calc R . . . .
H13B H 0.776061 0.968865 0.707332 0.140 Uiso 1 1 calc R . . . .
H13C H 0.746911 0.891322 0.696049 0.140 Uiso 1 1 calc R . . . .
C14 C 0.57183(11) 1.09621(17) 0.59876(8) 0.0360(7) Uani 1 1 d D . . . .
C15 C 0.57804(10) 1.18599(16) 0.60611(8) 0.0570(9) Uani 1 1 d D U . . .
C22 C 0.52756(10) 0.90902(18) 0.54362(8) 0.0313(7) Uani 1 1 d . . . . .
C23 C 0.50177(13) 0.8605(3) 0.51409(9) 0.0528(10) Uani 1 1 d . . . . .
C25 C 0.5102(2) 0.7727(3) 0.52532(14) 0.094(2) Uani 1 1 d . . . . .
H25A H 0.494633 0.736678 0.507588 0.141 Uiso 1 1 calc R . . . .
H25B H 0.539772 0.761441 0.531797 0.141 Uiso 1 1 calc R . . . .
H25C H 0.501623 0.763928 0.543768 0.141 Uiso 1 1 calc R . . . .
C26 C 0.51551(18) 0.8771(4) 0.48585(11) 0.0793(16) Uani 1 1 d . . . . .
H26A H 0.498593 0.845423 0.467066 0.119 Uiso 1 1 calc R . . . .
H26B H 0.512231 0.934670 0.480460 0.119 Uiso 1 1 calc R . . . .
H26C H 0.544566 0.861907 0.491823 0.119 Uiso 1 1 calc R . . . .
C27 C 0.44589(10) 0.9647(2) 0.60934(9) 0.0379(8) Uani 1 1 d D . . . .
C28 C 0.40941(11) 1.0223(2) 0.60279(10) 0.0757(12) Uani 1 1 d D U . . .
C35 C 0.53973(11) 0.9325(2) 0.67764(8) 0.0383(8) Uani 1 1 d D . . . .
C36 C 0.55889(17) 0.9680(4) 0.71164(11) 0.0808(12) Uani 1 1 d D U . . .
C43 C 0.44023(10) 0.7192(2) 0.67510(8) 0.0363(7) Uani 1 1 d D . . . .
C44 C 0.41027(16) 0.7257(3) 0.69272(14) 0.0785(12) Uani 1 1 d D U . . .
C51 C 0.43962(9) 0.6705(2) 0.59619(8) 0.0366(8) Uani 1 1 d D . . . .
C52 C 0.40481(11) 0.6465(3) 0.56516(9) 0.0786(12) Uani 1 1 d D U . . .
C56 C 0.45580(15) 0.8809(4) 0.50448(14) 0.093(2) Uani 1 1 d . . . . .
H56A H 0.439666 0.849158 0.485449 0.139 Uiso 1 1 calc R . . . .
H56B H 0.446862 0.867956 0.522450 0.139 Uiso 1 1 calc R . . . .
H56C H 0.451527 0.938502 0.499417 0.139 Uiso 1 1 calc R . . . .
C60 C 0.49341(10) 0.43587(19) 0.66520(9) 0.0353(7) Uani 1 1 d D . . . .
C61 C 0.46540(9) 0.36354(18) 0.66387(9) 0.0628(10) Uani 1 1 d D U . . .
C68 C 0.57133(10) 0.5778(2) 0.71878(7) 0.0328(7) Uani 1 1 d D . . . .
C69 C 0.59361(10) 0.5984(2) 0.75433(7) 0.0569(10) Uani 1 1 d D U . . .
C76 C 0.64674(9) 0.37093(17) 0.68863(7) 0.0266(6) Uani 1 1 d . . . . .
C77 C 0.66936(11) 0.3154(2) 0.71694(8) 0.0349(7) Uani 1 1 d . . . . .
C78 C 0.70005(13) 0.2623(3) 0.70902(10) 0.0540(10) Uani 1 1 d . . . . .
H78A H 0.719287 0.296351 0.703178 0.081 Uiso 1 1 calc R . . . .
H78B H 0.715448 0.229533 0.727941 0.081 Uiso 1 1 calc R . . . .
H78C H 0.685185 0.226852 0.690850 0.081 Uiso 1 1 calc R . . . .
C79 C 0.63921(15) 0.2636(3) 0.72608(12) 0.0665(13) Uani 1 1 d . . . . .
H79A H 0.619611 0.298501 0.731119 0.100 Uiso 1 1 calc R . . . .
H79B H 0.624159 0.228165 0.707957 0.100 Uiso 1 1 calc R . . . .
H79C H 0.654422 0.230846 0.745048 0.100 Uiso 1 1 calc R . . . .
C80 C 0.69271(18) 0.3727(3) 0.74466(11) 0.0767(16) Uani 1 1 d . . . . .
H80A H 0.672948 0.406902 0.749773 0.115 Uiso 1 1 calc R . . . .
H80B H 0.708709 0.341087 0.763779 0.115 Uiso 1 1 calc R . . . .
H80C H 0.711416 0.406605 0.738159 0.115 Uiso 1 1 calc R . . . .
C81 C 0.57556(10) 0.44588(16) 0.59909(7) 0.0272(6) Uani 1 1 d . . . . .
C82 C 0.54895(12) 0.4626(2) 0.56385(8) 0.0420(8) Uani 1 1 d . . . . .
C83 C 0.57009(19) 0.4342(3) 0.54099(10) 0.0797(17) Uani 1 1 d . . . . .
H83A H 0.597434 0.459189 0.547276 0.120 Uiso 1 1 calc R . . . .
H83B H 0.573031 0.375399 0.542251 0.120 Uiso 1 1 calc R . . . .
H83C H 0.553372 0.449962 0.518796 0.120 Uiso 1 1 calc R . . . .
C84 C 0.50638(15) 0.4250(3) 0.55476(12) 0.0787(17) Uani 1 1 d . . . . .
H84A H 0.490103 0.436753 0.532050 0.118 Uiso 1 1 calc R . . . .
H84B H 0.509134 0.366402 0.557885 0.118 Uiso 1 1 calc R . . . .
H84C H 0.492466 0.447439 0.568489 0.118 Uiso 1 1 calc R . . . .
C85 C 0.54567(15) 0.5553(2) 0.56222(11) 0.0621(12) Uani 1 1 d . . . . .
H85A H 0.573316 0.578699 0.568130 0.093 Uiso 1 1 calc R . . . .
H85B H 0.528673 0.571854 0.540194 0.093 Uiso 1 1 calc R . . . .
H85C H 0.532943 0.574362 0.577293 0.093 Uiso 1 1 calc R . . . .
C86 C 0.71087(10) 0.44409(19) 0.60435(9) 0.0378(8) Uani 1 1 d D . . . .
C87 C 0.72793(14) 0.3730(2) 0.59127(12) 0.0846(13) Uani 1 1 d D U . . .
C94 C 0.73353(10) 0.5826(2) 0.67378(8) 0.0433(9) Uani 1 1 d D . . . .
C95 C 0.76828(15) 0.6049(4) 0.70535(11) 0.126(2) Uani 1 1 d D U . . .
C102 C 0.76161(10) 0.7265(2) 0.59562(9) 0.0356(7) Uani 1 1 d . . . . .
C103 C 0.80563(12) 0.7291(3) 0.59595(12) 0.0545(11) Uani 1 1 d . . . . .
C104 C 0.8049(2) 0.7830(4) 0.56786(18) 0.101(2) Uani 1 1 d . . . . .
H10A H 0.794999 0.836829 0.570601 0.151 Uiso 1 1 calc R . . . .
H10B H 0.832780 0.787080 0.567460 0.151 Uiso 1 1 calc R . . . .
H10C H 0.786353 0.759546 0.547473 0.151 Uiso 1 1 calc R . . . .
C105 C 0.82077(15) 0.6448(3) 0.59267(17) 0.0850(18) Uani 1 1 d . . . . .
H10D H 0.803010 0.621271 0.572061 0.128 Uiso 1 1 calc R . . . .
H10E H 0.849191 0.647765 0.593324 0.128 Uiso 1 1 calc R . . . .
H10F H 0.819882 0.611081 0.610523 0.128 Uiso 1 1 calc R . . . .
C106 C 0.83278(13) 0.7672(3) 0.62788(15) 0.0803(17) Uani 1 1 d . . . . .
H10G H 0.822597 0.821494 0.629598 0.120 Uiso 1 1 calc R . . . .
H10H H 0.831948 0.733974 0.645877 0.120 Uiso 1 1 calc R . . . .
H10I H 0.861256 0.770659 0.628678 0.120 Uiso 1 1 calc R . . . .
C107 C 0.65674(10) 0.6913(2) 0.54033(7) 0.0318(7) Uani 1 1 d D . . . .
C108 C 0.63716(9) 0.67516(18) 0.50418(6) 0.0475(9) Uani 1 1 d D U . . .
C4 C 0.65820(18) 1.0922(3) 0.51561(16) 0.0750(14) Uani 0.777(8) 1 d D U P A 1
H4A H 0.632804 1.066436 0.501197 0.112 Uiso 0.777(8) 1 calc R . P A 1
H4B H 0.651985 1.125834 0.531392 0.112 Uiso 0.777(8) 1 calc R . P A 1
H4C H 0.669790 1.125829 0.502869 0.112 Uiso 0.777(8) 1 calc R . P A 1
C6 C 0.6985(2) 0.9736(3) 0.50886(14) 0.0737(13) Uani 0.777(8) 1 d D U P A 1
H6A H 0.718549 0.932076 0.520364 0.110 Uiso 0.777(8) 1 calc R . P A 1
H6B H 0.672949 0.947681 0.494799 0.110 Uiso 0.777(8) 1 calc R . P A 1
H6C H 0.709910 1.006323 0.495741 0.110 Uiso 0.777(8) 1 calc R . P A 1
C8 C 0.72913(17) 1.0662(4) 0.55585(15) 0.0816(15) Uani 0.777(8) 1 d D U P A 1
H8A H 0.748866 1.023922 0.567051 0.122 Uiso 0.777(8) 1 calc R . P A 1
H8B H 0.740963 1.099763 0.543252 0.122 Uiso 0.777(8) 1 calc R . P A 1
H8C H 0.723158 1.099768 0.571775 0.122 Uiso 0.777(8) 1 calc R . P A 1
C16 C 0.53981(17) 1.2244(3) 0.60887(17) 0.0621(13) Uani 0.671(7) 1 d D U P B 1
H16A H 0.516834 1.220549 0.588043 0.093 Uiso 0.671(7) 1 calc R . P B 1
H16B H 0.532557 1.196198 0.625453 0.093 Uiso 0.671(7) 1 calc R . P B 1
H16C H 0.545390 1.281311 0.614904 0.093 Uiso 0.671(7) 1 calc R . P B 1
C18 C 0.5890(2) 1.2281(3) 0.57980(14) 0.0563(13) Uani 0.671(7) 1 d D U P B 1
H18A H 0.613664 1.203006 0.578157 0.084 Uiso 0.671(7) 1 calc R . P B 1
H18B H 0.565938 1.223044 0.559067 0.084 Uiso 0.671(7) 1 calc R . P B 1
H18C H 0.594444 1.285320 0.585250 0.084 Uiso 0.671(7) 1 calc R . P B 1
C20 C 0.61433(19) 1.1910(4) 0.63807(13) 0.0732(15) Uani 0.671(7) 1 d D U P B 1
H20A H 0.638605 1.165904 0.635757 0.110 Uiso 0.671(7) 1 calc R . P B 1
H20B H 0.620302 1.247697 0.644261 0.110 Uiso 0.671(7) 1 calc R . P B 1
H20C H 0.607470 1.162584 0.654809 0.110 Uiso 0.671(7) 1 calc R . P B 1
C30 C 0.3705(2) 0.9742(5) 0.5840(3) 0.0827(19) Uani 0.600(12) 1 d D U P C 1
H30A H 0.368616 0.927002 0.596673 0.124 Uiso 0.600(12) 1 calc R . P C 1
H30B H 0.346153 1.008389 0.579898 0.124 Uiso 0.600(12) 1 calc R . P C 1
H30C H 0.371848 0.956376 0.563357 0.124 Uiso 0.600(12) 1 calc R . P C 1
C32 C 0.4133(3) 1.0965(5) 0.5837(2) 0.0837(18) Uani 0.600(12) 1 d D U P C 1
H32A H 0.389490 1.131869 0.579943 0.126 Uiso 0.600(12) 1 calc R . P C 1
H32B H 0.438703 1.125724 0.595947 0.126 Uiso 0.600(12) 1 calc R . P C 1
H32C H 0.414364 1.079395 0.562847 0.126 Uiso 0.600(12) 1 calc R . P C 1
C34 C 0.4092(3) 1.0468(6) 0.63594(15) 0.0852(18) Uani 0.600(12) 1 d D U P C 1
H34A H 0.406658 0.998459 0.647796 0.128 Uiso 0.600(12) 1 calc R . P C 1
H34B H 0.435000 1.074767 0.648143 0.128 Uiso 0.600(12) 1 calc R . P C 1
H34C H 0.385804 1.082803 0.633111 0.128 Uiso 0.600(12) 1 calc R . P C 1
C38 C 0.5242(2) 0.9948(6) 0.72232(18) 0.0859(15) Uani 0.721(6) 1 d D U P D 1
H38A H 0.504310 0.950692 0.718943 0.129 Uiso 0.721(6) 1 calc R . P D 1
H38B H 0.535540 1.009094 0.745297 0.129 Uiso 0.721(6) 1 calc R . P D 1
H38C H 0.510376 1.041831 0.709622 0.129 Uiso 0.721(6) 1 calc R . P D 1
C40 C 0.5923(3) 1.0278(6) 0.7150(2) 0.0886(16) Uani 0.721(6) 1 d D U P D 1
H40A H 0.612810 1.003770 0.707405 0.133 Uiso 0.721(6) 1 calc R . P D 1
H40B H 0.580413 1.075868 0.702138 0.133 Uiso 0.721(6) 1 calc R . P D 1
H40C H 0.605577 1.043132 0.737813 0.133 Uiso 0.721(6) 1 calc R . P D 1
C42 C 0.5795(3) 0.8959(5) 0.73498(17) 0.0926(18) Uani 0.721(6) 1 d D U P D 1
H42A H 0.558621 0.854915 0.733537 0.139 Uiso 0.721(6) 1 calc R . P D 1
H42B H 0.601267 0.872001 0.728696 0.139 Uiso 0.721(6) 1 calc R . P D 1
H42C H 0.591559 0.915797 0.757243 0.139 Uiso 0.721(6) 1 calc R . P D 1
C45 C 0.3901(3) 0.6443(5) 0.6937(2) 0.0845(15) Uani 0.706(5) 1 d D U P E 1
H45A H 0.411481 0.603048 0.702167 0.127 Uiso 0.706(5) 1 calc R . P E 1
H45B H 0.373929 0.648297 0.707651 0.127 Uiso 0.706(5) 1 calc R . P E 1
H45C H 0.371829 0.629395 0.671754 0.127 Uiso 0.706(5) 1 calc R . P E 1
C47 C 0.3797(3) 0.7911(5) 0.6801(2) 0.0854(15) Uani 0.706(5) 1 d D U P E 1
H47A H 0.361254 0.792517 0.692284 0.128 Uiso 0.706(5) 1 calc R . P E 1
H47B H 0.394103 0.842894 0.682413 0.128 Uiso 0.706(5) 1 calc R . P E 1
H47C H 0.363542 0.781257 0.657194 0.128 Uiso 0.706(5) 1 calc R . P E 1
C49 C 0.4386(2) 0.7415(6) 0.72830(19) 0.0899(16) Uani 0.706(5) 1 d D U P E 1
H49A H 0.458474 0.697242 0.735961 0.135 Uiso 0.706(5) 1 calc R . P E 1
H49B H 0.453494 0.792408 0.729628 0.135 Uiso 0.706(5) 1 calc R . P E 1
H49C H 0.421800 0.744936 0.741789 0.135 Uiso 0.706(5) 1 calc R . P E 1
C54 C 0.4220(2) 0.5900(5) 0.54620(19) 0.0879(16) Uani 0.554(6) 1 d D U P F 1
H54A H 0.443057 0.618223 0.540447 0.132 Uiso 0.554(6) 1 calc R . P F 1
H54B H 0.434271 0.542722 0.559466 0.132 Uiso 0.554(6) 1 calc R . P F 1
H54C H 0.399592 0.572570 0.526460 0.132 Uiso 0.554(6) 1 calc R . P F 1
C57 C 0.3862(3) 0.7203(4) 0.54476(19) 0.0890(17) Uani 0.554(6) 1 d D U P F 1
H57A H 0.407446 0.747921 0.538992 0.133 Uiso 0.554(6) 1 calc R . P F 1
H57B H 0.363636 0.703524 0.525017 0.133 Uiso 0.554(6) 1 calc R . P F 1
H57C H 0.375467 0.757069 0.557106 0.133 Uiso 0.554(6) 1 calc R . P F 1
C59 C 0.3721(2) 0.6033(6) 0.5742(2) 0.0884(15) Uani 0.554(6) 1 d D U P F 1
H59A H 0.361155 0.640069 0.586411 0.133 Uiso 0.554(6) 1 calc R . P F 1
H59B H 0.349631 0.585914 0.554502 0.133 Uiso 0.554(6) 1 calc R . P F 1
H59C H 0.384310 0.556066 0.587508 0.133 Uiso 0.554(6) 1 calc R . P F 1
C63 C 0.4471(2) 0.3427(5) 0.62768(12) 0.0676(15) Uani 0.682(10) 1 d D U P G 1
H63A H 0.469510 0.329030 0.620113 0.101 Uiso 0.682(10) 1 calc R . P G 1
H63B H 0.428436 0.296549 0.624306 0.101 Uiso 0.682(10) 1 calc R . P G 1
H63C H 0.431851 0.389272 0.615534 0.101 Uiso 0.682(10) 1 calc R . P G 1
C65 C 0.43077(18) 0.3851(4) 0.67606(18) 0.0656(14) Uani 0.682(10) 1 d D U P G 1
H65A H 0.413620 0.337369 0.674818 0.098 Uiso 0.682(10) 1 calc R . P G 1
H65B H 0.442805 0.403449 0.698539 0.098 Uiso 0.682(10) 1 calc R . P G 1
H65C H 0.413742 0.428192 0.662616 0.098 Uiso 0.682(10) 1 calc R . P G 1
C67 C 0.49031(19) 0.2912(4) 0.6826(2) 0.0784(17) Uani 0.682(10) 1 d D U P G 1
H67A H 0.512289 0.278332 0.674527 0.118 Uiso 0.682(10) 1 calc R . P G 1
H67B H 0.502532 0.304719 0.705660 0.118 Uiso 0.682(10) 1 calc R . P G 1
H67C H 0.472036 0.244531 0.679670 0.118 Uiso 0.682(10) 1 calc R . P G 1
C70 C 0.6031(2) 0.5206(3) 0.77388(14) 0.110(3) Uani 0.889(8) 1 d D U P H 1
H70A H 0.619584 0.484981 0.765683 0.165 Uiso 0.889(8) 1 calc R . P H 1
H70B H 0.618677 0.533075 0.796658 0.165 Uiso 0.889(8) 1 calc R . P H 1
H70C H 0.577254 0.493593 0.771879 0.165 Uiso 0.889(8) 1 calc R . P H 1
C72 C 0.5681(2) 0.6538(4) 0.76701(14) 0.096(3) Uani 0.889(8) 1 d D U P H 1
H72A H 0.561972 0.703889 0.754402 0.144 Uiso 0.889(8) 1 calc R . P H 1
H72B H 0.542178 0.626888 0.765004 0.144 Uiso 0.889(8) 1 calc R . P H 1
H72C H 0.583601 0.666371 0.789783 0.144 Uiso 0.889(8) 1 calc R . P H 1
C74 C 0.63390(16) 0.6399(4) 0.75731(17) 0.111(3) Uani 0.889(8) 1 d D U P H 1
H74A H 0.650222 0.603960 0.749115 0.167 Uiso 0.889(8) 1 calc R . P H 1
H74B H 0.627864 0.689905 0.744676 0.167 Uiso 0.889(8) 1 calc R . P H 1
H74C H 0.649537 0.652470 0.780067 0.167 Uiso 0.889(8) 1 calc R . P H 1
C89 C 0.6917(2) 0.3445(5) 0.56168(19) 0.0974(18) Uani 0.628(7) 1 d D U P I 1
H89A H 0.668889 0.328096 0.568266 0.146 Uiso 0.628(7) 1 calc R . P I 1
H89B H 0.682647 0.388550 0.545954 0.146 Uiso 0.628(7) 1 calc R . P I 1
H89C H 0.700421 0.298482 0.551834 0.146 Uiso 0.628(7) 1 calc R . P I 1
C91 C 0.7416(3) 0.3055(4) 0.61625(19) 0.0932(17) Uani 0.628(7) 1 d D U P I 1
H91A H 0.718399 0.289566 0.622505 0.140 Uiso 0.628(7) 1 calc R . P I 1
H91B H 0.750661 0.258952 0.606942 0.140 Uiso 0.628(7) 1 calc R . P I 1
H91C H 0.764444 0.324472 0.635357 0.140 Uiso 0.628(7) 1 calc R . P I 1
C93 C 0.7636(2) 0.3986(5) 0.5812(2) 0.0904(16) Uani 0.628(7) 1 d D U P I 1
H93A H 0.754456 0.442036 0.565191 0.136 Uiso 0.628(7) 1 calc R . P I 1
H93B H 0.786544 0.417948 0.600220 0.136 Uiso 0.628(7) 1 calc R . P I 1
H93C H 0.772762 0.352428 0.571804 0.136 Uiso 0.628(7) 1 calc R . P I 1
C97 C 0.7900(3) 0.5260(5) 0.7198(2) 0.134(3) Uani 0.672(6) 1 d D U P J 1
H97A H 0.769948 0.488183 0.722618 0.201 Uiso 0.672(6) 1 calc R . P J 1
H97B H 0.802347 0.502337 0.705192 0.201 Uiso 0.672(6) 1 calc R . P J 1
H97C H 0.811711 0.536912 0.740803 0.201 Uiso 0.672(6) 1 calc R . P J 1
C99 C 0.7490(3) 0.6409(6) 0.7282(2) 0.135(3) Uani 0.672(6) 1 d D U P J 1
H99A H 0.729017 0.602682 0.730968 0.202 Uiso 0.672(6) 1 calc R . P J 1
H99B H 0.770672 0.651628 0.749268 0.202 Uiso 0.672(6) 1 calc R . P J 1
H99C H 0.734935 0.691419 0.719120 0.202 Uiso 0.672(6) 1 calc R . P J 1
C101 C 0.7994(2) 0.6638(6) 0.7009(2) 0.131(3) Uani 0.672(6) 1 d D U P J 1
H10J H 0.820840 0.675640 0.721969 0.197 Uiso 0.672(6) 1 calc R . P J 1
H10K H 0.812157 0.639827 0.686637 0.197 Uiso 0.672(6) 1 calc R . P J 1
H10L H 0.785342 0.713935 0.691264 0.197 Uiso 0.672(6) 1 calc R . P J 1
C109 C 0.59786(15) 0.6262(3) 0.49721(13) 0.105(3) Uani 0.941(6) 1 d D U P K 1
H10M H 0.604358 0.575896 0.509667 0.157 Uiso 0.941(6) 1 calc R . P K 1
H10N H 0.578001 0.657490 0.503380 0.157 Uiso 0.941(6) 1 calc R . P K 1
H10O H 0.585920 0.613563 0.474080 0.157 Uiso 0.941(6) 1 calc R . P K 1
C111 C 0.66908(18) 0.6264(3) 0.49591(13) 0.095(2) Uani 0.941(6) 1 d D U P K 1
H11D H 0.694189 0.658585 0.500511 0.142 Uiso 0.941(6) 1 calc R . P K 1
H11E H 0.675644 0.577036 0.508974 0.142 Uiso 0.941(6) 1 calc R . P K 1
H11F H 0.657938 0.612042 0.472928 0.142 Uiso 0.941(6) 1 calc R . P K 1
C113 C 0.62771(16) 0.7536(3) 0.48502(11) 0.0724(16) Uani 0.941(6) 1 d D U P K 1
H11G H 0.653242 0.784541 0.489723 0.109 Uiso 0.941(6) 1 calc R . P K 1
H11H H 0.615870 0.741408 0.461859 0.109 Uiso 0.941(6) 1 calc R . P K 1
H11I H 0.607951 0.785335 0.491158 0.109 Uiso 0.941(6) 1 calc R . P K 1
C3 C 0.6732(6) 1.1125(5) 0.5344(5) 0.0743(17) Uani 0.223(8) 1 d D U P A 2
H3A H 0.683455 1.131846 0.556770 0.111 Uiso 0.223(8) 1 calc R . P A 2
H3B H 0.682776 1.148501 0.521092 0.111 Uiso 0.223(8) 1 calc R . P A 2
H3C H 0.642953 1.111688 0.526016 0.111 Uiso 0.223(8) 1 calc R . P A 2
C5 C 0.6736(6) 0.9965(11) 0.49859(19) 0.0756(17) Uani 0.223(8) 1 d D U P A 2
H5A H 0.684154 0.941870 0.498118 0.113 Uiso 0.223(8) 1 calc R . P A 2
H5B H 0.643383 0.995473 0.490140 0.113 Uiso 0.223(8) 1 calc R . P A 2
H5C H 0.683207 1.032286 0.485217 0.113 Uiso 0.223(8) 1 calc R . P A 2
C7 C 0.73640(15) 1.0276(12) 0.5470(4) 0.0732(18) Uani 0.223(8) 1 d D U P A 2
H7A H 0.746235 1.047523 0.569302 0.110 Uiso 0.223(8) 1 calc R . P A 2
H7B H 0.746552 0.972525 0.546700 0.110 Uiso 0.223(8) 1 calc R . P A 2
H7C H 0.746647 1.062702 0.533841 0.110 Uiso 0.223(8) 1 calc R . P A 2
C17 C 0.5368(2) 1.2291(6) 0.5907(3) 0.0611(18) Uani 0.329(7) 1 d D U P B 2
H17A H 0.515995 1.202402 0.597321 0.092 Uiso 0.329(7) 1 calc R . P B 2
H17B H 0.539719 1.285442 0.597879 0.092 Uiso 0.329(7) 1 calc R . P B 2
H17C H 0.528264 1.227054 0.567158 0.092 Uiso 0.329(7) 1 calc R . P B 2
C19 C 0.6108(3) 1.2265(6) 0.5962(3) 0.0648(15) Uani 0.329(7) 1 d D U P B 2
H19A H 0.612486 1.283821 0.601911 0.097 Uiso 0.329(7) 1 calc R . P B 2
H19B H 0.637582 1.200761 0.607503 0.097 Uiso 0.329(7) 1 calc R . P B 2
H19C H 0.603501 1.220915 0.572809 0.097 Uiso 0.329(7) 1 calc R . P B 2
C21 C 0.5909(4) 1.1870(7) 0.64276(11) 0.0651(16) Uani 0.329(7) 1 d D U P B 2
H21A H 0.569556 1.160820 0.648857 0.098 Uiso 0.329(7) 1 calc R . P B 2
H21B H 0.617042 1.158003 0.652569 0.098 Uiso 0.329(7) 1 calc R . P B 2
H21C H 0.594365 1.242997 0.650423 0.098 Uiso 0.329(7) 1 calc R . P B 2
C29 C 0.3690(2) 0.9807(7) 0.5999(4) 0.081(2) Uani 0.400(12) 1 d D U P C 2
H29A H 0.347163 1.021197 0.595747 0.122 Uiso 0.400(12) 1 calc R . P C 2
H29B H 0.361367 0.941890 0.582050 0.122 Uiso 0.400(12) 1 calc R . P C 2
H29C H 0.372608 0.952313 0.620125 0.122 Uiso 0.400(12) 1 calc R . P C 2
C31 C 0.4047(4) 1.0678(8) 0.5717(2) 0.0830(19) Uani 0.400(12) 1 d D U P C 2
H31A H 0.430935 1.093933 0.574036 0.124 Uiso 0.400(12) 1 calc R . P C 2
H31B H 0.397168 1.029735 0.553559 0.124 Uiso 0.400(12) 1 calc R . P C 2
H31C H 0.383129 1.108777 0.567537 0.124 Uiso 0.400(12) 1 calc R . P C 2
C33 C 0.4238(4) 1.0791(7) 0.6319(2) 0.085(2) Uani 0.400(12) 1 d D U P C 2
H33A H 0.449649 1.105125 0.633287 0.127 Uiso 0.400(12) 1 calc R . P C 2
H33B H 0.402657 1.120465 0.629365 0.127 Uiso 0.400(12) 1 calc R . P C 2
H33C H 0.428160 1.048288 0.651700 0.127 Uiso 0.400(12) 1 calc R . P C 2
C37 C 0.5487(7) 0.9265(12) 0.7370(4) 0.0884(18) Uani 0.279(6) 1 d D U P D 2
H37A H 0.518901 0.916357 0.729356 0.133 Uiso 0.279(6) 1 calc R . P D 2
H37B H 0.563557 0.875121 0.742267 0.133 Uiso 0.279(6) 1 calc R . P D 2
H37C H 0.556752 0.960474 0.756427 0.133 Uiso 0.279(6) 1 calc R . P D 2
C39 C 0.5356(6) 1.0526(9) 0.7058(4) 0.0854(18) Uani 0.279(6) 1 d D U P D 2
H39A H 0.541535 1.082544 0.688953 0.128 Uiso 0.279(6) 1 calc R . P D 2
H39B H 0.505788 1.043540 0.698904 0.128 Uiso 0.279(6) 1 calc R . P D 2
H39C H 0.545106 1.083871 0.725902 0.128 Uiso 0.279(6) 1 calc R . P D 2
C41 C 0.6035(4) 0.9897(14) 0.7184(5) 0.087(2) Uani 0.279(6) 1 d D U P D 2
H41A H 0.605623 1.016878 0.699442 0.130 Uiso 0.279(6) 1 calc R . P D 2
H41B H 0.613430 1.025886 0.737086 0.130 Uiso 0.279(6) 1 calc R . P D 2
H41C H 0.620236 0.940534 0.722926 0.130 Uiso 0.279(6) 1 calc R . P D 2
C46 C 0.3681(4) 0.7084(12) 0.6652(4) 0.0867(18) Uani 0.294(5) 1 d D U P E 2
H46A H 0.363788 0.747211 0.647627 0.130 Uiso 0.294(5) 1 calc R . P E 2
H46B H 0.368188 0.653540 0.657026 0.130 Uiso 0.294(5) 1 calc R . P E 2
H46C H 0.345875 0.713679 0.673671 0.130 Uiso 0.294(5) 1 calc R . P E 2
C48 C 0.4049(6) 0.8133(8) 0.7016(5) 0.0849(18) Uani 0.294(5) 1 d D U P E 2
H48A H 0.399490 0.847772 0.682565 0.127 Uiso 0.294(5) 1 calc R . P E 2
H48B H 0.381622 0.816684 0.708985 0.127 Uiso 0.294(5) 1 calc R . P E 2
H48C H 0.430131 0.831421 0.718899 0.127 Uiso 0.294(5) 1 calc R . P E 2
C50 C 0.4185(6) 0.6693(11) 0.7198(4) 0.0851(18) Uani 0.294(5) 1 d D U P E 2
H50A H 0.397991 0.677167 0.729898 0.128 Uiso 0.294(5) 1 calc R . P E 2
H50B H 0.416891 0.613800 0.711862 0.128 Uiso 0.294(5) 1 calc R . P E 2
H50C H 0.446179 0.679375 0.735807 0.128 Uiso 0.294(5) 1 calc R . P E 2
C53 C 0.3927(3) 0.5594(4) 0.5679(3) 0.0889(17) Uani 0.446(6) 1 d D U P F 2
H53A H 0.383378 0.554278 0.586135 0.133 Uiso 0.446(6) 1 calc R . P F 2
H53B H 0.370401 0.543482 0.547903 0.133 Uiso 0.446(6) 1 calc R . P F 2
H53C H 0.416663 0.524283 0.571487 0.133 Uiso 0.446(6) 1 calc R . P F 2
C55 C 0.4193(3) 0.6548(7) 0.53697(18) 0.0866(15) Uani 0.446(6) 1 d D U P F 2
H55A H 0.443097 0.619291 0.540398 0.130 Uiso 0.446(6) 1 calc R . P F 2
H55B H 0.396924 0.639505 0.516897 0.130 Uiso 0.446(6) 1 calc R . P F 2
H55C H 0.427374 0.710820 0.535418 0.130 Uiso 0.446(6) 1 calc R . P F 2
C58 C 0.3680(2) 0.7011(6) 0.5602(3) 0.0871(16) Uani 0.446(6) 1 d D U P F 2
H58A H 0.358796 0.695403 0.578449 0.131 Uiso 0.446(6) 1 calc R . P F 2
H58B H 0.375892 0.757306 0.558650 0.131 Uiso 0.446(6) 1 calc R . P F 2
H58C H 0.345442 0.685991 0.540130 0.131 Uiso 0.446(6) 1 calc R . P F 2
C62 C 0.4562(4) 0.3051(8) 0.6354(3) 0.0692(18) Uani 0.318(10) 1 d D U P G 2
H62A H 0.438072 0.261878 0.637492 0.104 Uiso 0.318(10) 1 calc R . P G 2
H62B H 0.442547 0.334194 0.615119 0.104 Uiso 0.318(10) 1 calc R . P G 2
H62C H 0.482080 0.281666 0.635466 0.104 Uiso 0.318(10) 1 calc R . P G 2
C64 C 0.4252(3) 0.3998(8) 0.6647(4) 0.0622(18) Uani 0.318(10) 1 d D U P G 2
H64A H 0.431603 0.437014 0.683011 0.093 Uiso 0.318(10) 1 calc R . P G 2
H64B H 0.410974 0.429033 0.644525 0.093 Uiso 0.318(10) 1 calc R . P G 2
H64C H 0.407405 0.356375 0.667093 0.093 Uiso 0.318(10) 1 calc R . P G 2
C66 C 0.4889(4) 0.3206(9) 0.6959(2) 0.074(2) Uani 0.318(10) 1 d D U P G 2
H66A H 0.494504 0.358876 0.713809 0.111 Uiso 0.318(10) 1 calc R . P G 2
H66B H 0.472163 0.275878 0.698861 0.111 Uiso 0.318(10) 1 calc R . P G 2
H66C H 0.515023 0.299502 0.695515 0.111 Uiso 0.318(10) 1 calc R . P G 2
C71 C 0.5667(7) 0.561(2) 0.7710(7) 0.093(14) Uani 0.111(8) 1 d D U P H 2
H71A H 0.538178 0.579192 0.760382 0.140 Uiso 0.111(8) 1 calc R . P H 2
H71B H 0.567704 0.501809 0.769486 0.140 Uiso 0.111(8) 1 calc R . P H 2
H71C H 0.576933 0.576878 0.793758 0.140 Uiso 0.111(8) 1 calc R . P H 2
C73 C 0.5920(11) 0.6900(3) 0.7565(9) 0.073(10) Uani 0.111(8) 1 d D U P H 2
H73A H 0.609280 0.714197 0.745764 0.110 Uiso 0.111(8) 1 calc R . P H 2
H73B H 0.563405 0.708303 0.745830 0.110 Uiso 0.111(8) 1 calc R . P H 2
H73C H 0.602109 0.706372 0.779244 0.110 Uiso 0.111(8) 1 calc R . P H 2
C75 C 0.6380(4) 0.5698(19) 0.7707(6) 0.075(11) Uani 0.111(8) 1 d D U P H 2
H75A H 0.655227 0.594176 0.759989 0.113 Uiso 0.111(8) 1 calc R . P H 2
H75B H 0.648208 0.586005 0.793517 0.113 Uiso 0.111(8) 1 calc R . P H 2
H75C H 0.638980 0.510936 0.769245 0.113 Uiso 0.111(8) 1 calc R . P H 2
C88 C 0.7137(4) 0.3765(8) 0.55451(16) 0.0943(18) Uani 0.372(7) 1 d D U P I 2
H88A H 0.720616 0.429292 0.547940 0.141 Uiso 0.372(7) 1 calc R . P I 2
H88B H 0.727512 0.334014 0.546903 0.141 Uiso 0.372(7) 1 calc R . P I 2
H88C H 0.683743 0.368419 0.545074 0.141 Uiso 0.372(7) 1 calc R . P I 2
C90 C 0.7174(4) 0.2912(4) 0.6019(3) 0.0912(18) Uani 0.372(7) 1 d D U P I 2
H90A H 0.726646 0.289625 0.625561 0.137 Uiso 0.372(7) 1 calc R . P I 2
H90B H 0.687436 0.282885 0.592609 0.137 Uiso 0.372(7) 1 calc R . P I 2
H90C H 0.731205 0.248480 0.594438 0.137 Uiso 0.372(7) 1 calc R . P I 2
C92 C 0.77435(18) 0.3877(8) 0.6063(3) 0.0918(18) Uani 0.372(7) 1 d D U P I 2
H92A H 0.783242 0.385351 0.629921 0.138 Uiso 0.372(7) 1 calc R . P I 2
H92B H 0.788847 0.346116 0.598856 0.138 Uiso 0.372(7) 1 calc R . P I 2
H92C H 0.780782 0.440979 0.599824 0.138 Uiso 0.372(7) 1 calc R . P I 2
C96 C 0.8076(3) 0.5739(11) 0.7016(4) 0.132(3) Uani 0.328(6) 1 d D U P J 2
H96A H 0.808600 0.592720 0.680954 0.198 Uiso 0.328(6) 1 calc R . P J 2
H96B H 0.831725 0.594227 0.719383 0.198 Uiso 0.328(6) 1 calc R . P J 2
H96C H 0.807746 0.514729 0.701945 0.198 Uiso 0.328(6) 1 calc R . P J 2
C98 C 0.7666(5) 0.5757(10) 0.7374(2) 0.132(3) Uani 0.328(6) 1 d D U P J 2
H98A H 0.790976 0.594961 0.755232 0.197 Uiso 0.328(6) 1 calc R . P J 2
H98B H 0.741623 0.596720 0.739985 0.197 Uiso 0.328(6) 1 calc R . P J 2
H98C H 0.765998 0.516544 0.737616 0.197 Uiso 0.328(6) 1 calc R . P J 2
C100 C 0.7679(5) 0.6970(5) 0.7045(4) 0.131(3) Uani 0.328(6) 1 d D U P J 2
H10P H 0.769041 0.715495 0.683856 0.197 Uiso 0.328(6) 1 calc R . P J 2
H10Q H 0.742610 0.716946 0.706740 0.197 Uiso 0.328(6) 1 calc R . P J 2
H10R H 0.791953 0.717721 0.722300 0.197 Uiso 0.328(6) 1 calc R . P J 2
C110 C 0.6272(12) 0.5861(6) 0.4973(11) 0.041(11) Uani 0.059(6) 1 d D U P K 2
H11J H 0.610470 0.567377 0.509566 0.062 Uiso 0.059(6) 1 calc R . P K 2
H11K H 0.611710 0.578444 0.474141 0.062 Uiso 0.059(6) 1 calc R . P K 2
H11L H 0.652866 0.554986 0.503776 0.062 Uiso 0.059(6) 1 calc R . P K 2
C112 C 0.6631(11) 0.705(3) 0.4853(9) 0.10(2) Uani 0.059(6) 1 d D U P K 2
H11M H 0.669314 0.762813 0.489988 0.143 Uiso 0.059(6) 1 calc R . P K 2
H11N H 0.688939 0.674793 0.491774 0.143 Uiso 0.059(6) 1 calc R . P K 2
H11O H 0.647783 0.698251 0.462139 0.143 Uiso 0.059(6) 1 calc R . P K 2
C114 C 0.5976(7) 0.724(2) 0.4955(11) 0.068(14) Uani 0.059(6) 1 d D U P K 2
H11P H 0.604466 0.781367 0.500020 0.102 Uiso 0.059(6) 1 calc R . P K 2
H11Q H 0.581127 0.717313 0.472454 0.102 Uiso 0.059(6) 1 calc R . P K 2
H11R H 0.581702 0.705477 0.508372 0.102 Uiso 0.059(6) 1 calc R . P K 2
Cl1 Cl 0.6039(3) 0.7528(5) 0.6694(3) 0.195(3) Uani 0.380(5) 1 d D U P L 1
Cl4 Cl 0.6580(3) 0.7749(6) 0.6780(3) 0.200(3) Uani 0.380(5) 1 d D U P L 1
Cl2 Cl 0.6389(3) 0.8183(5) 0.6815(3) 0.197(3) Uani 0.353(5) 1 d D U P M 2
Cl3 Cl 0.6317(3) 0.7099(5) 0.6710(3) 0.200(3) Uani 0.353(5) 1 d D U P M 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 1.9079(17) . ?
Cr1 F8 1.9075(17) . ?
Cr1 O1 1.954(2) . ?
Cr1 O3 1.953(2) . ?
Cr1 O30 1.949(2) . ?
Cr1 O32 1.967(2) . ?
Cr2 F1 1.9120(17) . ?
Cr2 F2 1.9216(18) . ?
Cr2 O2 1.955(2) . ?
Cr2 O4 1.963(2) . ?
Cr2 O5 1.950(2) . ?
Cr2 O7 1.951(2) . ?
Cr3 F2 1.9159(18) . ?
Cr3 F3 1.9214(17) . ?
Cr3 O6 1.944(2) . ?
Cr3 O8 1.942(2) . ?
Cr3 O9 1.946(3) . ?
Cr3 O11 1.956(3) . ?
Cr4 F3 1.9058(18) . ?
Cr4 F4 1.9066(17) . ?
Cr4 O10 1.948(3) . ?
Cr4 O12 1.949(3) . ?
Cr4 O13 1.954(3) . ?
Cr4 O15 1.957(3) . ?
Cr5 F4 1.9105(17) . ?
Cr5 F5 1.9045(18) . ?
Cr5 O14 1.950(2) . ?
Cr5 O16 1.957(3) . ?
Cr5 O17 1.954(2) . ?
Cr5 O19 1.955(2) . ?
Cr6 F5 1.9130(17) . ?
Cr6 F6 1.9193(17) . ?
Cr6 O18 1.944(2) . ?
Cr6 O20 1.958(2) . ?
Cr6 O21 1.956(2) . ?
Cr6 O23 1.961(2) . ?
Cr7 F6 1.9210(17) . ?
Cr7 F7 1.9124(17) . ?
Cr7 O22 1.949(2) . ?
Cr7 O24 1.958(2) . ?
Cr7 O25 1.951(2) . ?
Cr7 O27 1.956(2) . ?
Cr8 F7 1.9004(17) . ?
Cr8 F8 1.9132(17) . ?
Cr8 O26 1.957(2) . ?
Cr8 O28 1.954(2) . ?
Cr8 O29 1.954(2) . ?
Cr8 O31 1.953(2) . ?
O1 C1 1.255(4) . ?
O2 C1 1.249(4) . ?
O3 C9 1.252(4) . ?
O4 C9 1.256(4) . ?
O5 C14 1.253(4) . ?
O6 C14 1.250(4) . ?
O7 C22 1.251(4) . ?
O8 C22 1.253(4) . ?
O9 C27 1.231(4) . ?
O10 C27 1.234(4) . ?
O11 C35 1.242(4) . ?
O12 C35 1.246(5) . ?
O13 C43 1.237(4) . ?
O14 C43 1.240(4) . ?
O15 C51 1.247(4) . ?
O16 C51 1.248(4) . ?
O17 C60 1.244(4) . ?
O18 C60 1.255(4) . ?
O19 C68 1.258(4) . ?
O20 C68 1.255(4) . ?
O21 C76 1.257(4) . ?
O22 C76 1.254(4) . ?
O23 C81 1.255(4) . ?
O24 C81 1.257(4) . ?
O25 C86 1.252(4) . ?
O26 C86 1.254(4) . ?
O27 C94 1.252(4) . ?
O28 C94 1.249(4) . ?
O29 C102 1.257(4) . ?
O30 C102 1.258(4) . ?
O31 C107 1.259(4) . ?
O32 C107 1.258(4) . ?
C1 C2 1.525(3) . ?
C2 C4 1.524(3) . ?
C2 C6 1.526(3) . ?
C2 C8 1.524(3) . ?
C2 C3 1.524(3) . ?
C2 C5 1.524(3) . ?
C2 C7 1.525(3) . ?
C9 C10 1.532(5) . ?
C10 C11 1.510(7) . ?
C10 C12 1.541(8) . ?
C10 C13 1.487(7) . ?
C14 C15 1.522(3) . ?
C15 C16 1.520(3) . ?
C15 C18 1.524(3) . ?
C15 C20 1.520(3) . ?
C15 C17 1.522(3) . ?
C15 C19 1.520(3) . ?
C15 C21 1.523(3) . ?
C22 C23 1.521(5) . ?
C23 C25 1.531(6) . ?
C23 C26 1.522(7) . ?
C23 C56 1.535(7) . ?
C27 C28 1.529(3) . ?
C28 C30 1.530(3) . ?
C28 C32 1.529(3) . ?
C28 C34 1.530(3) . ?
C28 C29 1.529(3) . ?
C28 C31 1.530(3) . ?
C28 C33 1.529(3) . ?
C35 C36 1.529(5) . ?
C36 C38 1.515(8) . ?
C36 C40 1.493(9) . ?
C36 C42 1.574(9) . ?
C36 C37 1.471(12) . ?
C36 C39 1.593(12) . ?
C36 C41 1.512(12) . ?
C43 C44 1.518(5) . ?
C44 C45 1.528(8) . ?
C44 C47 1.479(8) . ?
C44 C49 1.550(9) . ?
C44 C46 1.555(12) . ?
C44 C48 1.534(12) . ?
C44 C50 1.467(12) . ?
C51 C52 1.520(3) . ?
C52 C54 1.519(3) . ?
C52 C57 1.520(3) . ?
C52 C59 1.518(3) . ?
C52 C53 1.520(3) . ?
C52 C55 1.518(3) . ?
C52 C58 1.519(3) . ?
C60 C61 1.532(3) . ?
C61 C63 1.537(3) . ?
C61 C65 1.532(3) . ?
C61 C67 1.534(3) . ?
C61 C62 1.531(3) . ?
C61 C64 1.534(3) . ?
C61 C66 1.534(3) . ?
C68 C69 1.523(3) . ?
C69 C70 1.523(3) . ?
C69 C72 1.521(3) . ?
C69 C74 1.523(3) . ?
C69 C71 1.522(3) . ?
C69 C73 1.523(3) . ?
C69 C75 1.522(3) . ?
C76 C77 1.525(4) . ?
C77 C78 1.520(5) . ?
C77 C79 1.521(5) . ?
C77 C80 1.532(5) . ?
C81 C82 1.526(4) . ?
C82 C83 1.529(6) . ?
C82 C84 1.520(6) . ?
C82 C85 1.541(5) . ?
C86 C87 1.526(3) . ?
C87 C89 1.527(3) . ?
C87 C91 1.525(3) . ?
C87 C93 1.525(3) . ?
C87 C88 1.525(3) . ?
C87 C90 1.525(3) . ?
C87 C92 1.526(3) . ?
C94 C95 1.526(4) . ?
C95 C97 1.529(4) . ?
C95 C99 1.529(4) . ?
C95 C101 1.525(4) . ?
C95 C96 1.527(4) . ?
C95 C98 1.526(4) . ?
C95 C100 1.528(4) . ?
C102 C103 1.527(5) . ?
C103 C104 1.527(7) . ?
C103 C105 1.518(6) . ?
C103 C106 1.526(7) . ?
C107 C108 1.523(3) . ?
C108 C109 1.522(3) . ?
C108 C111 1.523(3) . ?
C108 C113 1.522(3) . ?
C108 C110 1.522(3) . ?
C108 C112 1.522(3) . ?
C108 C114 1.523(3) . ?
Cl1 Cl4 1.818(10) . ?
Cl2 Cl3 1.850(11) . ?

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 O1 93.15(9) . . ?
F1 Cr1 O3 91.46(9) . . ?
F1 Cr1 O30 179.58(10) . . ?
F1 Cr1 O32 89.10(9) . . ?
F8 Cr1 F1 89.66(7) . . ?
F8 Cr1 O1 177.19(9) . . ?
F8 Cr1 O3 90.25(9) . . ?
F8 Cr1 O30 90.04(9) . . ?
F8 Cr1 O32 92.42(8) . . ?
O1 Cr1 O32 87.72(10) . . ?
O3 Cr1 O1 89.60(11) . . ?
O3 Cr1 O32 177.28(10) . . ?
O30 Cr1 O1 87.15(10) . . ?
O30 Cr1 O3 88.25(11) . . ?
O30 Cr1 O32 91.20(11) . . ?
F1 Cr2 F2 89.72(7) . . ?
F1 Cr2 O2 91.91(9) . . ?
F1 Cr2 O4 91.30(9) . . ?
F1 Cr2 O5 177.35(9) . . ?
F1 Cr2 O7 87.47(9) . . ?
F2 Cr2 O2 178.07(9) . . ?
F2 Cr2 O4 90.44(9) . . ?
F2 Cr2 O5 92.12(9) . . ?
F2 Cr2 O7 90.04(9) . . ?
O2 Cr2 O4 90.56(11) . . ?
O5 Cr2 O2 86.30(10) . . ?
O5 Cr2 O4 86.77(10) . . ?
O5 Cr2 O7 94.44(10) . . ?
O7 Cr2 O2 88.99(10) . . ?
O7 Cr2 O4 178.68(10) . . ?
F2 Cr3 F3 91.95(7) . . ?
F2 Cr3 O6 90.41(10) . . ?
F2 Cr3 O8 90.41(9) . . ?
F2 Cr3 O9 175.52(10) . . ?
F2 Cr3 O11 90.16(10) . . ?
F3 Cr3 O6 176.58(10) . . ?
F3 Cr3 O8 87.39(9) . . ?
F3 Cr3 O9 92.39(10) . . ?
F3 Cr3 O11 90.28(10) . . ?
O6 Cr3 O9 85.30(11) . . ?
O6 Cr3 O11 87.25(12) . . ?
O8 Cr3 O6 95.06(12) . . ?
O8 Cr3 O9 88.67(12) . . ?
O8 Cr3 O11 177.62(11) . . ?
O9 Cr3 O11 90.94(13) . . ?
F3 Cr4 F4 90.28(7) . . ?
F3 Cr4 O10 92.98(10) . . ?
F3 Cr4 O12 90.68(10) . . ?
F3 Cr4 O13 178.20(10) . . ?
F3 Cr4 O15 90.68(10) . . ?
F4 Cr4 O10 176.69(10) . . ?
F4 Cr4 O12 90.05(10) . . ?
F4 Cr4 O13 91.09(10) . . ?
F4 Cr4 O15 92.09(9) . . ?
O10 Cr4 O12 90.54(14) . . ?
O10 Cr4 O13 85.67(12) . . ?
O10 Cr4 O15 87.25(13) . . ?
O12 Cr4 O13 88.14(13) . . ?
O12 Cr4 O15 177.46(12) . . ?
O13 Cr4 O15 90.44(14) . . ?
F4 Cr5 O14 92.14(9) . . ?
F4 Cr5 O16 91.93(10) . . ?
F4 Cr5 O17 178.53(10) . . ?
F4 Cr5 O19 89.20(9) . . ?
F5 Cr5 F4 88.93(7) . . ?
F5 Cr5 O14 178.42(10) . . ?
F5 Cr5 O16 90.85(10) . . ?
F5 Cr5 O17 92.05(9) . . ?
F5 Cr5 O19 90.54(9) . . ?
O14 Cr5 O16 90.27(13) . . ?
O14 Cr5 O17 86.90(11) . . ?
O14 Cr5 O19 88.32(12) . . ?
O17 Cr5 O16 86.96(13) . . ?
O17 Cr5 O19 91.89(12) . . ?
O19 Cr5 O16 178.22(12) . . ?
F5 Cr6 F6 90.48(7) . . ?
F5 Cr6 O18 92.92(9) . . ?
F5 Cr6 O20 90.25(9) . . ?
F5 Cr6 O21 177.37(9) . . ?
F5 Cr6 O23 85.18(8) . . ?
F6 Cr6 O18 175.79(9) . . ?
F6 Cr6 O20 89.82(9) . . ?
F6 Cr6 O21 90.29(8) . . ?
F6 Cr6 O23 90.07(8) . . ?
O18 Cr6 O20 92.65(11) . . ?
O18 Cr6 O21 86.42(9) . . ?
O18 Cr6 O23 87.75(10) . . ?
O20 Cr6 O23 175.42(10) . . ?
O21 Cr6 O20 87.24(10) . . ?
O21 Cr6 O23 97.33(10) . . ?
F6 Cr7 O22 90.62(8) . . ?
F6 Cr7 O24 90.55(8) . . ?
F6 Cr7 O25 176.31(9) . . ?
F6 Cr7 O27 90.37(9) . . ?
F7 Cr7 F6 89.21(7) . . ?
F7 Cr7 O22 177.98(10) . . ?
F7 Cr7 O24 85.13(8) . . ?
F7 Cr7 O25 93.80(9) . . ?
F7 Cr7 O27 90.30(9) . . ?
O22 Cr7 O24 96.89(10) . . ?
O22 Cr7 O25 86.45(10) . . ?
O22 Cr7 O27 87.69(10) . . ?
O25 Cr7 O24 87.58(10) . . ?
O25 Cr7 O27 91.75(11) . . ?
O27 Cr7 O24 175.32(10) . . ?
F7 Cr8 F8 89.11(7) . . ?
F7 Cr8 O26 91.68(9) . . ?
F7 Cr8 O28 91.14(8) . . ?
F7 Cr8 O29 177.84(9) . . ?
F7 Cr8 O31 90.28(9) . . ?
F8 Cr8 O26 178.52(9) . . ?
F8 Cr8 O28 89.07(9) . . ?
F8 Cr8 O29 92.36(9) . . ?
F8 Cr8 O31 91.03(9) . . ?
O28 Cr8 O26 92.16(11) . . ?
O29 Cr8 O26 86.88(10) . . ?
O29 Cr8 O28 87.31(10) . . ?
O31 Cr8 O26 87.72(11) . . ?
O31 Cr8 O28 178.58(10) . . ?
O31 Cr8 O29 91.27(10) . . ?
Cr1 F1 Cr2 124.07(9) . . ?
Cr3 F2 Cr2 124.51(9) . . ?
Cr4 F3 Cr3 124.23(9) . . ?
Cr4 F4 Cr5 124.48(9) . . ?
Cr5 F5 Cr6 124.99(9) . . ?
Cr6 F6 Cr7 124.78(9) . . ?
Cr8 F7 Cr7 123.61(9) . . ?
Cr1 F8 Cr8 123.45(9) . . ?
C1 O1 Cr1 135.2(2) . . ?
C1 O2 Cr2 131.1(2) . . ?
C9 O3 Cr1 130.3(2) . . ?
C9 O4 Cr2 135.8(2) . . ?
C14 O5 Cr2 133.5(2) . . ?
C14 O6 Cr3 134.6(2) . . ?
C22 O7 Cr2 132.5(2) . . ?
C22 O8 Cr3 133.8(2) . . ?
C27 O9 Cr3 136.3(2) . . ?
C27 O10 Cr4 133.8(2) . . ?
C35 O11 Cr3 133.3(2) . . ?
C35 O12 Cr4 135.3(2) . . ?
C43 O13 Cr4 134.9(2) . . ?
C43 O14 Cr5 134.7(2) . . ?
C51 O15 Cr4 135.2(2) . . ?
C51 O16 Cr5 133.9(2) . . ?
C60 O17 Cr5 134.2(2) . . ?
C60 O18 Cr6 134.5(2) . . ?
C68 O19 Cr5 134.9(2) . . ?
C68 O20 Cr6 133.0(2) . . ?
C76 O21 Cr6 134.0(2) . . ?
C76 O22 Cr7 133.3(2) . . ?
C81 O23 Cr6 130.78(19) . . ?
C81 O24 Cr7 130.4(2) . . ?
C86 O25 Cr7 133.8(2) . . ?
C86 O26 Cr8 130.9(2) . . ?
C94 O27 Cr7 129.3(2) . . ?
C94 O28 Cr8 134.5(2) . . ?
C102 O29 Cr8 133.5(2) . . ?
C102 O30 Cr1 129.2(2) . . ?
C107 O31 Cr8 128.4(2) . . ?
C107 O32 Cr1 134.9(2) . . ?
O1 C1 C2 115.9(3) . . ?
O2 C1 O1 125.6(3) . . ?
O2 C1 C2 118.5(3) . . ?
C1 C2 C6 107.8(3) . . ?
C4 C2 C1 111.6(3) . . ?
C4 C2 C6 109.8(2) . . ?
C4 C2 C8 110.3(2) . . ?
C8 C2 C1 107.4(3) . . ?
C8 C2 C6 109.8(2) . . ?
C3 C2 C1 107.3(7) . . ?
C3 C2 C7 109.9(3) . . ?
C5 C2 C1 109.6(7) . . ?
C5 C2 C3 110.0(3) . . ?
C5 C2 C7 110.0(3) . . ?
C7 C2 C1 109.9(7) . . ?
O3 C9 O4 126.0(3) . . ?
O3 C9 C10 117.8(3) . . ?
O4 C9 C10 116.2(3) . . ?
C9 C10 C12 105.8(4) . . ?
C11 C10 C9 109.7(4) . . ?
C11 C10 C12 106.5(5) . . ?
C13 C10 C9 111.3(4) . . ?
C13 C10 C11 109.9(5) . . ?
C13 C10 C12 113.3(5) . . ?
O5 C14 C15 117.5(3) . . ?
O6 C14 O5 124.9(3) . . ?
O6 C14 C15 117.5(3) . . ?
C14 C15 C18 109.8(3) . . ?
C14 C15 C17 109.0(5) . . ?
C14 C15 C21 101.8(5) . . ?
C16 C15 C14 111.5(3) . . ?
C16 C15 C18 109.9(2) . . ?
C16 C15 C20 110.8(2) . . ?
C20 C15 C14 105.0(3) . . ?
C20 C15 C18 109.7(2) . . ?
C17 C15 C21 109.6(3) . . ?
C19 C15 C14 115.6(5) . . ?
C19 C15 C17 110.3(3) . . ?
C19 C15 C21 110.2(3) . . ?
O7 C22 O8 125.5(3) . . ?
O7 C22 C23 117.4(3) . . ?
O8 C22 C23 117.1(3) . . ?
C22 C23 C25 103.8(3) . . ?
C22 C23 C26 110.6(4) . . ?
C22 C23 C56 110.6(4) . . ?
C25 C23 C56 110.8(5) . . ?
C26 C23 C25 111.1(5) . . ?
C26 C23 C56 109.9(4) . . ?
O9 C27 O10 125.4(3) . . ?
O9 C27 C28 117.5(3) . . ?
O10 C27 C28 117.1(3) . . ?
C27 C28 C30 106.7(4) . . ?
C27 C28 C34 106.1(4) . . ?
C27 C28 C31 106.7(5) . . ?
C27 C28 C33 103.4(5) . . ?
C30 C28 C34 110.5(2) . . ?
C32 C28 C27 111.8(4) . . ?
C32 C28 C30 110.9(2) . . ?
C32 C28 C34 110.7(2) . . ?
C29 C28 C27 114.1(5) . . ?
C29 C28 C31 110.8(3) . . ?
C29 C28 C33 110.8(3) . . ?
C33 C28 C31 110.8(3) . . ?
O11 C35 O12 125.9(3) . . ?
O11 C35 C36 117.4(4) . . ?
O12 C35 C36 116.7(4) . . ?
C35 C36 C42 106.8(4) . . ?
C35 C36 C39 99.5(7) . . ?
C38 C36 C35 108.1(4) . . ?
C38 C36 C42 103.9(6) . . ?
C40 C36 C35 113.5(5) . . ?
C40 C36 C38 117.0(6) . . ?
C40 C36 C42 106.6(6) . . ?
C37 C36 C35 115.9(8) . . ?
C37 C36 C39 106.6(10) . . ?
C37 C36 C41 118.5(11) . . ?
C41 C36 C35 109.5(9) . . ?
C41 C36 C39 104.3(11) . . ?
O13 C43 O14 125.3(3) . . ?
O13 C43 C44 116.9(3) . . ?
O14 C43 C44 117.8(3) . . ?
C43 C44 C45 111.1(4) . . ?
C43 C44 C49 103.7(4) . . ?
C43 C44 C46 102.1(7) . . ?
C43 C44 C48 111.7(7) . . ?
C45 C44 C49 104.5(6) . . ?
C47 C44 C43 113.0(5) . . ?
C47 C44 C45 112.5(6) . . ?
C47 C44 C49 111.4(6) . . ?
C48 C44 C46 102.0(10) . . ?
C50 C44 C43 114.4(7) . . ?
C50 C44 C46 112.0(11) . . ?
C50 C44 C48 113.4(11) . . ?
O15 C51 O16 125.0(3) . . ?
O15 C51 C52 117.3(3) . . ?
O16 C51 C52 117.7(3) . . ?
C51 C52 C57 110.8(4) . . ?
C51 C52 C53 109.2(5) . . ?
C54 C52 C51 108.7(4) . . ?
C54 C52 C57 109.5(3) . . ?
C59 C52 C51 108.1(4) . . ?
C59 C52 C54 109.9(3) . . ?
C59 C52 C57 109.8(3) . . ?
C55 C52 C51 109.2(5) . . ?
C55 C52 C53 109.7(3) . . ?
C55 C52 C58 110.0(3) . . ?
C58 C52 C51 109.1(5) . . ?
C58 C52 C53 109.6(3) . . ?
O17 C60 O18 125.7(3) . . ?
O17 C60 C61 118.0(3) . . ?
O18 C60 C61 116.1(3) . . ?
C60 C61 C63 103.3(4) . . ?
C60 C61 C67 111.4(4) . . ?
C60 C61 C64 105.4(6) . . ?
C60 C61 C66 102.2(6) . . ?
C65 C61 C60 112.0(4) . . ?
C65 C61 C63 110.1(2) . . ?
C65 C61 C67 110.6(2) . . ?
C67 C61 C63 109.2(2) . . ?
C62 C61 C60 117.8(6) . . ?
C62 C61 C64 110.4(3) . . ?
C62 C61 C66 110.6(3) . . ?
C66 C61 C64 110.0(3) . . ?
O19 C68 C69 118.1(3) . . ?
O20 C68 O19 125.8(3) . . ?
O20 C68 C69 116.1(3) . . ?
C70 C69 C68 108.9(3) . . ?
C70 C69 C74 109.3(3) . . ?
C72 C69 C68 112.0(3) . . ?
C72 C69 C70 109.6(2) . . ?
C72 C69 C74 109.8(3) . . ?
C74 C69 C68 107.3(3) . . ?
C71 C69 C68 103.9(13) . . ?
C71 C69 C73 109.5(3) . . ?
C71 C69 C75 109.6(3) . . ?
C73 C69 C68 105.8(13) . . ?
C75 C69 C68 118.1(12) . . ?
C75 C69 C73 109.6(3) . . ?
O21 C76 C77 117.7(3) . . ?
O22 C76 O21 125.3(3) . . ?
O22 C76 C77 117.0(3) . . ?
C76 C77 C80 104.6(3) . . ?
C78 C77 C76 110.7(3) . . ?
C78 C77 C79 110.2(3) . . ?
C78 C77 C80 109.4(3) . . ?
C79 C77 C76 111.2(3) . . ?
C79 C77 C80 110.5(4) . . ?
O23 C81 O24 124.7(3) . . ?
O23 C81 C82 117.7(3) . . ?
O24 C81 C82 117.5(3) . . ?
C81 C82 C83 111.5(3) . . ?
C81 C82 C85 103.7(3) . . ?
C83 C82 C85 108.7(4) . . ?
C84 C82 C81 111.5(3) . . ?
C84 C82 C83 110.8(4) . . ?
C84 C82 C85 110.4(4) . . ?
O25 C86 O26 125.7(3) . . ?
O25 C86 C87 117.2(3) . . ?
O26 C86 C87 117.1(3) . . ?
C86 C87 C89 104.7(4) . . ?
C86 C87 C92 102.0(6) . . ?
C91 C87 C86 110.5(4) . . ?
C91 C87 C89 109.8(3) . . ?
C93 C87 C86 111.6(4) . . ?
C93 C87 C89 109.8(3) . . ?
C93 C87 C91 110.3(3) . . ?
C88 C87 C86 111.0(6) . . ?
C88 C87 C90 110.2(3) . . ?
C88 C87 C92 110.0(3) . . ?
C90 C87 C86 113.4(5) . . ?
C90 C87 C92 110.0(3) . . ?
O27 C94 C95 116.0(3) . . ?
O28 C94 O27 126.8(3) . . ?
O28 C94 C95 117.2(3) . . ?
C94 C95 C97 106.5(5) . . ?
C94 C95 C99 108.2(5) . . ?
C94 C95 C96 105.0(7) . . ?
C94 C95 C100 102.9(7) . . ?
C99 C95 C97 109.0(3) . . ?
C101 C95 C94 113.5(5) . . ?
C101 C95 C97 109.6(3) . . ?
C101 C95 C99 109.9(3) . . ?
C96 C95 C100 109.4(3) . . ?
C98 C95 C94 119.6(7) . . ?
C98 C95 C96 109.7(3) . . ?
C98 C95 C100 109.7(3) . . ?
O29 C102 O30 125.9(3) . . ?
O29 C102 C103 118.0(3) . . ?
O30 C102 C103 116.1(3) . . ?
C104 C103 C102 106.9(4) . . ?
C105 C103 C102 110.8(3) . . ?
C105 C103 C104 111.3(5) . . ?
C105 C103 C106 110.5(4) . . ?
C106 C103 C102 107.4(4) . . ?
C106 C103 C104 109.8(5) . . ?
O31 C107 C108 116.8(3) . . ?
O32 C107 O31 125.5(3) . . ?
O32 C107 C108 117.7(3) . . ?
C107 C108 C111 105.2(3) . . ?
C109 C108 C107 109.4(3) . . ?
C109 C108 C111 110.3(2) . . ?
C109 C108 C113 110.3(2) . . ?
C113 C108 C107 111.2(3) . . ?
C113 C108 C111 110.3(2) . . ?
C110 C108 C107 111.4(17) . . ?
C110 C108 C112 110.3(3) . . ?
C110 C108 C114 110.3(3) . . ?
C112 C108 C107 113.2(17) . . ?
C112 C108 C114 110.3(3) . . ?
C114 C108 C107 100.9(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C1 O2 9.8(6) . . . . ?
Cr1 O1 C1 C2 -169.9(3) . . . . ?
Cr1 O3 C9 O4 13.1(5) . . . . ?
Cr1 O3 C9 C10 -165.0(3) . . . . ?
Cr1 O30 C102 O29 -11.7(6) . . . . ?
Cr1 O30 C102 C103 167.9(3) . . . . ?
Cr1 O32 C107 O31 -14.3(5) . . . . ?
Cr1 O32 C107 C108 168.9(2) . . . . ?
Cr2 O2 C1 O1 12.9(5) . . . . ?
Cr2 O2 C1 C2 -167.5(2) . . . . ?
Cr2 O4 C9 O3 6.4(6) . . . . ?
Cr2 O4 C9 C10 -175.5(3) . . . . ?
Cr2 O5 C14 O6 -22.2(6) . . . . ?
Cr2 O5 C14 C15 156.2(2) . . . . ?
Cr2 O7 C22 O8 17.2(5) . . . . ?
Cr2 O7 C22 C23 -159.7(2) . . . . ?
Cr3 O6 C14 O5 10.4(6) . . . . ?
Cr3 O6 C14 C15 -168.0(3) . . . . ?
Cr3 O8 C22 O7 -27.1(5) . . . . ?
Cr3 O8 C22 C23 149.8(3) . . . . ?
Cr3 O9 C27 O10 -0.3(7) . . . . ?
Cr3 O9 C27 C28 177.2(3) . . . . ?
Cr3 O11 C35 O12 4.6(6) . . . . ?
Cr3 O11 C35 C36 -173.1(3) . . . . ?
Cr4 O10 C27 O9 6.6(7) . . . . ?
Cr4 O10 C27 C28 -170.9(3) . . . . ?
Cr4 O12 C35 O11 2.7(6) . . . . ?
Cr4 O12 C35 C36 -179.5(3) . . . . ?
Cr4 O13 C43 O14 0.8(7) . . . . ?
Cr4 O13 C43 C44 180.0(4) . . . . ?
Cr4 O15 C51 O16 -6.2(6) . . . . ?
Cr4 O15 C51 C52 172.6(3) . . . . ?
Cr5 O14 C43 O13 5.1(7) . . . . ?
Cr5 O14 C43 C44 -174.0(3) . . . . ?
Cr5 O16 C51 O15 10.9(6) . . . . ?
Cr5 O16 C51 C52 -167.8(3) . . . . ?
Cr5 O17 C60 O18 1.0(7) . . . . ?
Cr5 O17 C60 C61 -175.4(3) . . . . ?
Cr5 O19 C68 O20 -9.0(6) . . . . ?
Cr5 O19 C68 C69 172.4(2) . . . . ?
Cr6 O18 C60 O17 -8.4(6) . . . . ?
Cr6 O18 C60 C61 168.1(2) . . . . ?
Cr6 O20 C68 O19 0.8(5) . . . . ?
Cr6 O20 C68 C69 179.4(2) . . . . ?
Cr6 O21 C76 O22 -21.7(5) . . . . ?
Cr6 O21 C76 C77 155.7(2) . . . . ?
Cr6 O23 C81 O24 35.8(4) . . . . ?
Cr6 O23 C81 C82 -140.7(2) . . . . ?
Cr7 O22 C76 O21 17.7(5) . . . . ?
Cr7 O22 C76 C77 -159.8(2) . . . . ?
Cr7 O24 C81 O23 -41.0(4) . . . . ?
Cr7 O24 C81 C82 135.6(2) . . . . ?
Cr7 O25 C86 O26 18.4(6) . . . . ?
Cr7 O25 C86 C87 -160.1(3) . . . . ?
Cr7 O27 C94 O28 5.7(6) . . . . ?
Cr7 O27 C94 C95 -171.9(3) . . . . ?
Cr8 O26 C86 O25 8.5(6) . . . . ?
Cr8 O26 C86 C87 -173.0(3) . . . . ?
Cr8 O28 C94 O27 19.1(7) . . . . ?
Cr8 O28 C94 C95 -163.4(4) . . . . ?
Cr8 O29 C102 O30 -21.2(6) . . . . ?
Cr8 O29 C102 C103 159.1(3) . . . . ?
Cr8 O31 C107 O32 -18.0(5) . . . . ?
Cr8 O31 C107 C108 158.8(2) . . . . ?
O1 C1 C2 C4 174.6(4) . . . . ?
O1 C1 C2 C6 53.9(4) . . . . ?
O1 C1 C2 C8 -64.4(4) . . . . ?
O1 C1 C2 C3 -150.3(9) . . . . ?
O1 C1 C2 C5 90.3(9) . . . . ?
O1 C1 C2 C7 -30.8(9) . . . . ?
O2 C1 C2 C4 -5.0(5) . . . . ?
O2 C1 C2 C6 -125.7(4) . . . . ?
O2 C1 C2 C8 116.0(4) . . . . ?
O2 C1 C2 C3 30.1(9) . . . . ?
O2 C1 C2 C5 -89.4(9) . . . . ?
O2 C1 C2 C7 149.6(9) . . . . ?
O3 C9 C10 C11 -135.6(4) . . . . ?
O3 C9 C10 C12 109.9(5) . . . . ?
O3 C9 C10 C13 -13.7(6) . . . . ?
O4 C9 C10 C11 46.1(5) . . . . ?
O4 C9 C10 C12 -68.4(5) . . . . ?
O4 C9 C10 C13 168.0(5) . . . . ?
O5 C14 C15 C16 158.3(4) . . . . ?
O5 C14 C15 C18 36.2(4) . . . . ?
O5 C14 C15 C20 -81.6(4) . . . . ?
O5 C14 C15 C17 126.8(6) . . . . ?
O5 C14 C15 C19 1.9(6) . . . . ?
O5 C14 C15 C21 -117.5(6) . . . . ?
O6 C14 C15 C16 -23.2(5) . . . . ?
O6 C14 C15 C18 -145.3(4) . . . . ?
O6 C14 C15 C20 96.9(4) . . . . ?
O6 C14 C15 C17 -54.7(6) . . . . ?
O6 C14 C15 C19 -179.5(6) . . . . ?
O6 C14 C15 C21 61.1(6) . . . . ?
O7 C22 C23 C25 86.7(5) . . . . ?
O7 C22 C23 C26 -32.5(5) . . . . ?
O7 C22 C23 C56 -154.4(4) . . . . ?
O8 C22 C23 C25 -90.5(5) . . . . ?
O8 C22 C23 C26 150.4(4) . . . . ?
O8 C22 C23 C56 28.4(5) . . . . ?
O9 C27 C28 C30 134.0(5) . . . . ?
O9 C27 C28 C32 12.6(6) . . . . ?
O9 C27 C28 C34 -108.2(6) . . . . ?
O9 C27 C28 C29 162.7(7) . . . . ?
O9 C27 C28 C31 40.0(7) . . . . ?
O9 C27 C28 C33 -76.9(7) . . . . ?
O10 C27 C28 C30 -48.4(6) . . . . ?
O10 C27 C28 C32 -169.7(5) . . . . ?
O10 C27 C28 C34 69.4(6) . . . . ?
O10 C27 C28 C29 -19.7(8) . . . . ?
O10 C27 C28 C31 -142.4(7) . . . . ?
O10 C27 C28 C33 100.8(7) . . . . ?
O11 C35 C36 C38 122.6(6) . . . . ?
O11 C35 C36 C40 -8.9(7) . . . . ?
O11 C35 C36 C42 -126.1(5) . . . . ?
O11 C35 C36 C37 -176.1(10) . . . . ?
O11 C35 C36 C39 70.2(9) . . . . ?
O11 C35 C36 C41 -38.8(11) . . . . ?
O12 C35 C36 C38 -55.4(6) . . . . ?
O12 C35 C36 C40 173.1(5) . . . . ?
O12 C35 C36 C42 55.9(6) . . . . ?
O12 C35 C36 C37 6.0(11) . . . . ?
O12 C35 C36 C39 -107.8(9) . . . . ?
O12 C35 C36 C41 143.3(10) . . . . ?
O13 C43 C44 C45 154.8(5) . . . . ?
O13 C43 C44 C47 27.2(7) . . . . ?
O13 C43 C44 C49 -93.5(6) . . . . ?
O13 C43 C44 C46 89.2(9) . . . . ?
O13 C43 C44 C48 -19.1(11) . . . . ?
O13 C43 C44 C50 -149.6(11) . . . . ?
O14 C43 C44 C45 -25.9(7) . . . . ?
O14 C43 C44 C47 -153.5(6) . . . . ?
O14 C43 C44 C49 85.8(6) . . . . ?
O14 C43 C44 C46 -91.6(9) . . . . ?
O14 C43 C44 C48 160.1(10) . . . . ?
O14 C43 C44 C50 29.6(11) . . . . ?
O15 C51 C52 C54 124.5(5) . . . . ?
O15 C51 C52 C57 4.2(5) . . . . ?
O15 C51 C52 C59 -116.2(5) . . . . ?
O15 C51 C52 C53 -162.3(5) . . . . ?
O15 C51 C52 C55 77.7(6) . . . . ?
O15 C51 C52 C58 -42.6(6) . . . . ?
O16 C51 C52 C54 -56.6(5) . . . . ?
O16 C51 C52 C57 -177.0(4) . . . . ?
O16 C51 C52 C59 62.6(5) . . . . ?
O16 C51 C52 C53 16.5(6) . . . . ?
O16 C51 C52 C55 -103.4(5) . . . . ?
O16 C51 C52 C58 136.3(5) . . . . ?
O17 C60 C61 C63 89.0(5) . . . . ?
O17 C60 C61 C65 -29.5(5) . . . . ?
O17 C60 C61 C67 -153.9(4) . . . . ?
O17 C60 C61 C62 114.0(7) . . . . ?
O17 C60 C61 C64 -9.7(7) . . . . ?
O17 C60 C61 C66 -124.6(7) . . . . ?
O18 C60 C61 C63 -87.7(4) . . . . ?
O18 C60 C61 C65 153.8(4) . . . . ?
O18 C60 C61 C67 29.4(5) . . . . ?
O18 C60 C61 C62 -62.8(7) . . . . ?
O18 C60 C61 C64 173.6(6) . . . . ?
O18 C60 C61 C66 58.6(7) . . . . ?
O19 C68 C69 C70 123.6(4) . . . . ?
O19 C68 C69 C72 2.3(4) . . . . ?
O19 C68 C69 C74 -118.2(4) . . . . ?
O19 C68 C69 C71 66.8(14) . . . . ?
O19 C68 C69 C73 -48.6(15) . . . . ?
O19 C68 C69 C75 -171.7(14) . . . . ?
O20 C68 C69 C70 -55.1(4) . . . . ?
O20 C68 C69 C72 -176.4(3) . . . . ?
O20 C68 C69 C74 63.1(4) . . . . ?
O20 C68 C69 C71 -111.9(14) . . . . ?
O20 C68 C69 C73 132.8(15) . . . . ?
O20 C68 C69 C75 9.7(14) . . . . ?
O21 C76 C77 C78 148.8(3) . . . . ?
O21 C76 C77 C79 25.9(4) . . . . ?
O21 C76 C77 C80 -93.4(4) . . . . ?
O22 C76 C77 C78 -33.5(4) . . . . ?
O22 C76 C77 C79 -156.4(3) . . . . ?
O22 C76 C77 C80 84.3(4) . . . . ?
O23 C81 C82 C83 -158.2(3) . . . . ?
O23 C81 C82 C84 -33.8(5) . . . . ?
O23 C81 C82 C85 85.0(4) . . . . ?
O24 C81 C82 C83 25.0(4) . . . . ?
O24 C81 C82 C84 149.5(4) . . . . ?
O24 C81 C82 C85 -91.8(4) . . . . ?
O25 C86 C87 C89 94.0(5) . . . . ?
O25 C86 C87 C91 -24.2(5) . . . . ?
O25 C86 C87 C93 -147.3(4) . . . . ?
O25 C86 C87 C88 136.7(6) . . . . ?
O25 C86 C87 C90 12.1(7) . . . . ?
O25 C86 C87 C92 -106.1(6) . . . . ?
O26 C86 C87 C89 -84.5(5) . . . . ?
O26 C86 C87 C91 157.2(4) . . . . ?
O26 C86 C87 C93 34.1(5) . . . . ?
O26 C86 C87 C88 -41.8(7) . . . . ?
O26 C86 C87 C90 -166.5(6) . . . . ?
O26 C86 C87 C92 75.3(6) . . . . ?
O27 C94 C95 C97 64.2(5) . . . . ?
O27 C94 C95 C99 -52.8(6) . . . . ?
O27 C94 C95 C101 -175.1(5) . . . . ?
O27 C94 C95 C96 122.0(8) . . . . ?
O27 C94 C95 C98 -1.7(9) . . . . ?
O27 C94 C95 C100 -123.5(8) . . . . ?
O28 C94 C95 C97 -113.6(5) . . . . ?
O28 C94 C95 C99 129.4(5) . . . . ?
O28 C94 C95 C101 7.1(6) . . . . ?
O28 C94 C95 C96 -55.9(8) . . . . ?
O28 C94 C95 C98 -179.5(8) . . . . ?
O28 C94 C95 C100 58.6(8) . . . . ?
O29 C102 C103 C104 121.9(4) . . . . ?
O29 C102 C103 C105 0.5(6) . . . . ?
O29 C102 C103 C106 -120.3(4) . . . . ?
O30 C102 C103 C104 -57.8(5) . . . . ?
O30 C102 C103 C105 -179.2(4) . . . . ?
O30 C102 C103 C106 60.0(5) . . . . ?
O31 C107 C108 C109 48.1(4) . . . . ?
O31 C107 C108 C111 -70.5(4) . . . . ?
O31 C107 C108 C113 170.1(3) . . . . ?
O31 C107 C108 C110 -2.3(17) . . . . ?
O31 C107 C108 C112 -127.4(19) . . . . ?
O31 C107 C108 C114 114.7(16) . . . . ?
O32 C107 C108 C109 -134.9(3) . . . . ?
O32 C107 C108 C111 106.6(4) . . . . ?
O32 C107 C108 C113 -12.8(4) . . . . ?
O32 C107 C108 C110 174.7(17) . . . . ?
O32 C107 C108 C112 49.7(19) . . . . ?
O32 C107 C108 C114 -68.2(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.829
_oxdiff_exptl_absorpt_empirical_full_min 0.489
####################################################################### 
# 
# 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_vt_2_200_00_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1859937'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_vt_2_200_00         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        222 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT220_vt_2_200_00         
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range          6.5 Ratio  
RESPONSE: Large amount of pivalates ligands were disordered. 
The disordered pivalates were modeled over two 
different positions where possible.
;
_vrf_PLAT413_vt_2_200_00         
;
PROBLEM: Short Inter XH3 .. XHn H49A ..H40C                   1.9 Ang.  
RESPONSE: These short interactions are due to the disorder 
of the pivalates ligands. 
;
# end Validation Reply Form
_audit_creation_date             2018-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.37(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.74 O32'
_chemical_formula_weight         2279.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144I
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'
I I -0.4742 1.8119 '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                   44.5160(14)
_cell_length_b                   16.5380(3)
_cell_length_c                   34.6653(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.347(3)
_cell_angle_gamma                90
_cell_volume                     23769.9(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24525
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      26.8860
_cell_measurement_theta_min      1.9650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57400
_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    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9465
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            74339
_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         26.732
_diffrn_reflns_theta_min         1.860
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD plate'
_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  33.00   1.00    6.00    --   19.40  43.00  30.00  103
  2  ω    -34.00 106.00   1.00    6.00    --   19.40  29.00  90.00  140
  3  ω    -46.00 -21.00   1.00    6.00    --   19.40  60.00 -60.00   25
  4  ω      9.00 109.00   1.00    6.00    --   19.40  14.00 -30.00  100
;
_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      -0.0105606000
_diffrn_orient_matrix_UB_12      -0.0324933000
_diffrn_orient_matrix_UB_13      -0.0093347000
_diffrn_orient_matrix_UB_21      -0.0122806000
_diffrn_orient_matrix_UB_22      0.0184262000
_diffrn_orient_matrix_UB_23      0.0054758000
_diffrn_orient_matrix_UB_31      -0.0055137000
_diffrn_orient_matrix_UB_32      0.0210563000
_diffrn_orient_matrix_UB_33      -0.0191144000
_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                18944
_reflns_number_total             25138
_reflns_odcompleteness_completeness 89.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.71
_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         1.032
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1462
_refine_ls_number_reflns         25138
_refine_ls_number_restraints     1332
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²+86.6004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C16 = C10-C15 = C10-C14 = C13-C10 = C12-C10 = C10-C11
 1.54 with sigma of 0.02
 C65-C63 \\sim C65-C61 \\sim C63-C61 \\sim C62-C64 \\sim C62-C60 \\sim C64-C60
 with sigma of 0.004
 C59-C58 \\sim C59-C65 \\sim C59-C63 \\sim C59-C61 \\sim C59-C62 \\sim C59-C64
\\sim C59-C60
 with sigma of 0.002
 C96-C94 \\sim C96-C92 \\sim C94-C92 \\sim C95-C97 \\sim C95-C93 \\sim C97-C93
 with sigma of 0.004
 C91-C90 \\sim C91-C96 \\sim C91-C94 \\sim C91-C92 \\sim C91-C95 \\sim C91-C97
\\sim C91-C93
 with sigma of 0.002
 C42-C40 \\sim C42-C44 \\sim C40-C44 \\sim C39-C41 \\sim C39-C43 \\sim C41-C43
 with sigma of 0.004
 C38-C37 \\sim C38-C42 \\sim C38-C40 \\sim C38-C44 \\sim C38-C39 \\sim C38-C41
\\sim C38-C43
 with sigma of 0.002
 C70-C72 \\sim C70-C68 \\sim C72-C68 \\sim C69-C71 \\sim C69-C73 \\sim C71-C73
 with sigma of 0.004
 C67-C66 \\sim C67-C70 \\sim C67-C72 \\sim C67-C68 \\sim C67-C69 \\sim C67-C71
\\sim C67-C73
 with sigma of 0.002
 C88-C86 \\sim C88-C84 \\sim C86-C84 \\sim C89-C85 \\sim C89-C87 \\sim C85-C87
 with sigma of 0.004
 C83-C82 \\sim C83-C88 \\sim C83-C86 \\sim C83-C84 \\sim C83-C89 \\sim C83-C85
\\sim C83-C87
 with sigma of 0.002
 C7-C5 \\sim C7-C3 \\sim C5-C3 \\sim C8-C4 \\sim C8-C6 \\sim C4-C6
 with sigma of 0.004
 C2-C1 \\sim C2-C7 \\sim C2-C5 \\sim C2-C3 \\sim C2-C8 \\sim C2-C4 \\sim C2-C6
 with sigma of 0.002
 C79-C77 \\sim C79-C81 \\sim C77-C81 \\sim C80-C76 \\sim C80-C78 \\sim C76-C78
 with sigma of 0.004
 C75-C74 \\sim C75-C79 \\sim C75-C77 \\sim C75-C81 \\sim C75-C80 \\sim C75-C76
\\sim C75-C78
 with sigma of 0.002
 C54-C52 \\sim C54-C56 \\sim C52-C56 \\sim C57-C53 \\sim C57-C55 \\sim C53-C55
 with sigma of 0.004
 C51-C50 \\sim C51-C54 \\sim C51-C52 \\sim C51-C56 \\sim C51-C57 \\sim C51-C53
\\sim C51-C55
 with sigma of 0.002
 C12-C16 \\sim C12-C14 \\sim C16-C14 \\sim C15-C11 \\sim C15-C13 \\sim C11-C13
 with sigma of 0.004
 C10-C9 \\sim C10-C12 \\sim C10-C16 \\sim C10-C14 \\sim C10-C15 \\sim C10-C11
\\sim C10-C13
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C28 \\sim C29 \\sim C30 \\sim C31: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C76 \\sim C75: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C25 \\sim C23 \\sim C26 \\sim C24: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C7 \\sim C8 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C88 \\sim C89 \\sim C83 \\sim C85 \\sim C84 \\sim C86 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C73 \\sim C72 \\sim C71 \\sim C70 \\sim C69 \\sim C68 \\sim C67: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C55 \\sim C54 \\sim C51 \\sim C56 \\sim C57 \\sim C52 \\sim C53: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C39 \\sim C40 \\sim C38: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C14 \\sim C13 \\sim C10 \\sim C15 \\sim C16 \\sim C11 \\sim C12: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C59 \\sim C65: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C94 \\sim C93 \\sim C92 \\sim C91 \\sim C97 \\sim C96 \\sim C95: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C49 \\sim C48 \\sim C46 \\sim C47: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C59, C61, C63, C65, C60, C62, C64
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C91, C92, C94, C96, C93, C95, C97
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C38, C40, C42, C44, C39, C41, C43
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C67, C68, C70, C72, C69, C71, C73
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C83, C84, C86, C88, C85, C87, C89
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C75, C77, C79, C81, C76, C78, C80
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C51, C52, C54, C56, C53, C55, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C10, C12, C14, C16, C11, C13, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=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(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(4)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(5)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(5)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=1-FVAR(6)
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(6)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=1-FVAR(7)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(7)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=1-FVAR(8)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(8)
 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(9)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(9)
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=1-FVAR(10)
 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(10)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(11)
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=1-FVAR(12)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=FVAR(12)
6.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), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I),
 C105(H10J,H10K,H10L), C106(H10M,H10N,H10O), C107(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), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,
 H44B,H44C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C),
 C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C68(H68A,H68B,
 H68C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C77(H77A,H77B,H77C), C79(H79A,
 H79B,H79C), C81(H81A,H81B,H81C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C),
 C88(H88A,H88B,H88C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C96(H96A,H96B,
 H96C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C57(H57A,
 H57B,H57C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C),
 C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C76(H76A,H76B,
 H76C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C85(H85A,H85B,H85C), C87(H87A,
 H87B,H87C), C89(H89A,H89B,H89C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C),
 C97(H97A,H97B,H97C)
;
_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 0.60792(2) 0.76550(3) 0.59058(2) 0.02636(12) Uani 1 1 d . . . . .
Cr2 Cr 0.64682(2) 0.63254(3) 0.55234(2) 0.02798(13) Uani 1 1 d . . . . .
Cr3 Cr 0.65957(2) 0.43208(3) 0.56153(2) 0.03001(13) Uani 1 1 d . . . . .
Cr4 Cr 0.66479(2) 0.29890(3) 0.63718(2) 0.02893(13) Uani 1 1 d . . . . .
Cr5 Cr 0.64127(2) 0.30215(3) 0.71987(2) 0.03221(14) Uani 1 1 d . . . . .
Cr6 Cr 0.61202(2) 0.44090(3) 0.76853(2) 0.03363(14) Uani 1 1 d . . . . .
Cr7 Cr 0.59118(2) 0.63738(3) 0.75178(2) 0.03290(14) Uani 1 1 d . . . . .
Cr8 Cr 0.58633(2) 0.76869(3) 0.67502(2) 0.02589(12) Uani 1 1 d . . . . .
F1 F 0.63526(4) 0.67408(11) 0.59598(6) 0.0283(4) Uani 1 1 d . . . . .
F2 F 0.63631(5) 0.52656(11) 0.56520(6) 0.0308(4) Uani 1 1 d . . . . .
F3 F 0.66589(4) 0.40618(11) 0.61742(6) 0.0288(4) Uani 1 1 d . . . . .
F4 F 0.63719(4) 0.33489(11) 0.66517(6) 0.0295(4) Uani 1 1 d . . . . .
F5 F 0.63618(4) 0.41104(11) 0.73537(6) 0.0287(4) Uani 1 1 d . . . . .
F6 F 0.59422(5) 0.53047(11) 0.73301(6) 0.0301(4) Uani 1 1 d . . . . .
F7 F 0.60491(5) 0.67804(11) 0.70969(6) 0.0306(4) Uani 1 1 d . . . . .
F8 F 0.59122(4) 0.71567(11) 0.62850(6) 0.0281(4) Uani 1 1 d . . . . .
O1 O 0.62476(7) 0.82274(16) 0.55362(8) 0.0422(6) Uani 1 1 d . . . . .
O2 O 0.65882(7) 0.73994(16) 0.53938(9) 0.0425(6) Uani 1 1 d . . . . .
O3 O 0.57440(6) 0.71484(18) 0.54340(8) 0.0445(7) Uani 1 1 d . . . . .
O4 O 0.60276(6) 0.64549(16) 0.51327(8) 0.0397(6) Uani 1 1 d . . . . .
O5 O 0.65764(7) 0.59296(16) 0.50589(8) 0.0395(6) Uani 1 1 d . . . . .
O6 O 0.65286(7) 0.45838(16) 0.50429(8) 0.0440(7) Uani 1 1 d . . . . .
O7 O 0.69131(6) 0.61939(15) 0.58998(8) 0.0379(6) Uani 1 1 d . . . . .
O8 O 0.70098(6) 0.48971(15) 0.58105(8) 0.0368(6) Uani 1 1 d . . . . .
O9 O 0.68306(7) 0.33688(16) 0.55467(9) 0.0446(7) Uani 1 1 d . . . . .
O10 O 0.69376(7) 0.25938(16) 0.61046(9) 0.0433(7) Uani 1 1 d . . . . .
O11 O 0.61952(6) 0.37050(16) 0.54132(8) 0.0422(6) Uani 1 1 d . . . . .
O12 O 0.62705(6) 0.27265(15) 0.58787(8) 0.0402(6) Uani 1 1 d . . . . .
O13 O 0.66334(7) 0.18769(15) 0.65477(9) 0.0437(7) Uani 1 1 d . . . . .
O14 O 0.64467(9) 0.18984(16) 0.70571(11) 0.0559(8) Uani 1 1 d . . . . .
O15 O 0.70253(6) 0.32718(16) 0.68538(8) 0.0382(6) Uani 1 1 d . . . . .
O16 O 0.68742(6) 0.32282(18) 0.73968(8) 0.0426(6) Uani 1 1 d . . . . .
O17 O 0.64681(9) 0.26102(17) 0.77466(10) 0.0562(8) Uani 1 1 d . . . . .
O18 O 0.62891(10) 0.35178(18) 0.80686(10) 0.0646(10) Uani 1 1 d . . . . .
O19 O 0.59466(7) 0.28579(18) 0.70101(10) 0.0500(7) Uani 1 1 d . . . . .
O20 O 0.57603(7) 0.37384(17) 0.73472(11) 0.0515(8) Uani 1 1 d . . . . .
O21 O 0.58696(9) 0.46832(18) 0.80273(10) 0.0603(9) Uani 1 1 d . . . . .
O22 O 0.57606(8) 0.59784(18) 0.79465(9) 0.0538(8) Uani 1 1 d . . . . .
O23 O 0.64810(7) 0.50541(17) 0.80445(9) 0.0505(8) Uani 1 1 d . . . . .
O24 O 0.63573(8) 0.63431(16) 0.79086(9) 0.0534(8) Uani 1 1 d . . . . .
O25 O 0.58886(9) 0.74565(16) 0.77264(9) 0.0564(9) Uani 1 1 d . . . . .
O26 O 0.58203(7) 0.83017(15) 0.72034(8) 0.0397(6) Uani 1 1 d . . . . .
O27 O 0.54628(6) 0.64178(16) 0.71420(9) 0.0415(6) Uani 1 1 d . . . . .
O28 O 0.54335(6) 0.72138(16) 0.66081(8) 0.0374(6) Uani 1 1 d . . . . .
O29 O 0.56551(6) 0.85970(15) 0.63969(8) 0.0355(6) Uani 1 1 d . . . . .
O30 O 0.57869(6) 0.85675(15) 0.58375(8) 0.0373(6) Uani 1 1 d . . . . .
O31 O 0.63065(6) 0.80841(14) 0.69235(7) 0.0325(5) Uani 1 1 d . . . . .
O32 O 0.64408(6) 0.81040(14) 0.63672(8) 0.0324(5) Uani 1 1 d . . . . .
C1 C 0.64678(10) 0.8079(2) 0.53999(12) 0.0397(9) Uani 1 1 d D . . . .
C2 C 0.66004(13) 0.8790(2) 0.52331(15) 0.0871(14) Uani 1 1 d D U . . .
C9 C 0.57746(10) 0.6730(3) 0.51525(13) 0.0522(12) Uani 1 1 d D . . . .
C10 C 0.54706(14) 0.6567(5) 0.4783(2) 0.174(5) Uani 1 1 d D U . . .
C17 C 0.65517(9) 0.5252(2) 0.48869(12) 0.0376(8) Uani 1 1 d . . . . .
C18 C 0.65479(13) 0.5227(3) 0.44455(14) 0.0567(12) Uani 1 1 d . . . . .
C19 C 0.62336(17) 0.4846(4) 0.41766(15) 0.0838(19) Uani 1 1 d . . . . .
H19A H 0.621778 0.430102 0.427889 0.126 Uiso 1 1 calc R . . . .
H19B H 0.605340 0.517587 0.418562 0.126 Uiso 1 1 calc R . . . .
H19C H 0.622528 0.481272 0.389067 0.126 Uiso 1 1 calc R . . . .
C20 C 0.6831(2) 0.4694(4) 0.4453(2) 0.104(2) Uani 1 1 d . . . . .
H20A H 0.703388 0.494636 0.462801 0.156 Uiso 1 1 calc R . . . .
H20B H 0.681105 0.416080 0.456429 0.156 Uiso 1 1 calc R . . . .
H20C H 0.682871 0.463436 0.417051 0.156 Uiso 1 1 calc R . . . .
C21 C 0.65799(19) 0.6076(4) 0.42946(17) 0.086(2) Uani 1 1 d . . . . .
H21A H 0.678537 0.631204 0.447317 0.129 Uiso 1 1 calc R . . . .
H21B H 0.657344 0.604898 0.400925 0.129 Uiso 1 1 calc R . . . .
H21C H 0.640156 0.641213 0.430419 0.129 Uiso 1 1 calc R . . . .
C22 C 0.70983(9) 0.5600(2) 0.59374(11) 0.0335(8) Uani 1 1 d . . . . .
C23 C 0.74579(10) 0.5766(3) 0.61298(17) 0.0628(11) Uani 1 1 d . U . . .
C24 C 0.76482(11) 0.4988(4) 0.62261(19) 0.0750(14) Uani 1 1 d . U . . .
H24A H 0.759662 0.466792 0.597230 0.112 Uiso 1 1 calc R . . . .
H24B H 0.787931 0.511217 0.633658 0.112 Uiso 1 1 calc R . . . .
H24C H 0.759214 0.468005 0.643179 0.112 Uiso 1 1 calc R . . . .
C25 C 0.75280(13) 0.6281(4) 0.6509(2) 0.0891(16) Uani 1 1 d . U . . .
H25A H 0.740078 0.677948 0.643520 0.134 Uiso 1 1 calc R . . . .
H25B H 0.747093 0.598377 0.671695 0.134 Uiso 1 1 calc R . . . .
H25C H 0.775810 0.641590 0.662173 0.134 Uiso 1 1 calc R . . . .
C26 C 0.75414(13) 0.6239(4) 0.5803(2) 0.0829(15) Uani 1 1 d . U . . .
H26A H 0.749587 0.590452 0.555513 0.124 Uiso 1 1 calc R . . . .
H26B H 0.741109 0.673279 0.573159 0.124 Uiso 1 1 calc R . . . .
H26C H 0.777067 0.638241 0.591405 0.124 Uiso 1 1 calc R . . . .
C27 C 0.69603(9) 0.2775(2) 0.57663(12) 0.0376(8) Uani 1 1 d . . . . .
C28 C 0.71651(16) 0.2231(4) 0.5608(2) 0.0826(13) Uani 1 1 d . U . . .
C29 C 0.73225(18) 0.1570(4) 0.5901(2) 0.0991(17) Uani 1 1 d . U . . .
H29A H 0.745597 0.180129 0.616888 0.149 Uiso 1 1 calc R . . . .
H29B H 0.715710 0.122016 0.593711 0.149 Uiso 1 1 calc R . . . .
H29C H 0.745846 0.125213 0.578995 0.149 Uiso 1 1 calc R . . . .
C30 C 0.74189(17) 0.2757(4) 0.5531(2) 0.0963(16) Uani 1 1 d . U . . .
H30A H 0.731215 0.319156 0.533751 0.145 Uiso 1 1 calc R . . . .
H30B H 0.756131 0.299191 0.579345 0.145 Uiso 1 1 calc R . . . .
H30C H 0.754618 0.242546 0.541252 0.145 Uiso 1 1 calc R . . . .
C31 C 0.69536(19) 0.1928(5) 0.5185(2) 0.1083(19) Uani 1 1 d . U . . .
H31A H 0.685636 0.238981 0.500597 0.162 Uiso 1 1 calc R . . . .
H31B H 0.708435 0.161559 0.506430 0.162 Uiso 1 1 calc R . . . .
H31C H 0.678299 0.158363 0.521146 0.162 Uiso 1 1 calc R . . . .
C32 C 0.61177(9) 0.3060(2) 0.55417(12) 0.0371(8) Uani 1 1 d . . . . .
C33 C 0.58168(13) 0.2623(4) 0.5256(2) 0.0818(14) Uani 1 1 d . U . . .
C34 C 0.56254(14) 0.2309(4) 0.5503(2) 0.0925(17) Uani 1 1 d . U . . .
H34A H 0.576204 0.195600 0.572507 0.139 Uiso 1 1 calc R . . . .
H34B H 0.554978 0.276420 0.562469 0.139 Uiso 1 1 calc R . . . .
H34C H 0.543954 0.200133 0.532159 0.139 Uiso 1 1 calc R . . . .
C35 C 0.59407(17) 0.1869(5) 0.5105(2) 0.112(2) Uani 1 1 d . U . . .
H35A H 0.607499 0.154991 0.534352 0.168 Uiso 1 1 calc R . . . .
H35B H 0.575717 0.154141 0.493303 0.168 Uiso 1 1 calc R . . . .
H35C H 0.606908 0.203230 0.494062 0.168 Uiso 1 1 calc R . . . .
C36 C 0.56117(15) 0.3150(4) 0.4925(2) 0.1030(19) Uani 1 1 d . U . . .
H36A H 0.573603 0.335542 0.476333 0.155 Uiso 1 1 calc R . . . .
H36B H 0.542583 0.284252 0.474319 0.155 Uiso 1 1 calc R . . . .
H36C H 0.553607 0.360538 0.504628 0.155 Uiso 1 1 calc R . . . .
C37 C 0.65136(9) 0.15469(19) 0.67809(13) 0.0386(9) Uani 1 1 d D . . . .
C38 C 0.64393(9) 0.06453(18) 0.67208(12) 0.0598(10) Uani 1 1 d D U . . .
C45 C 0.70653(9) 0.3415(2) 0.72213(12) 0.0342(8) Uani 1 1 d . . . . .
C46 C 0.73625(12) 0.3896(3) 0.74748(18) 0.0715(12) Uani 1 1 d . U . . .
C47 C 0.72518(14) 0.4775(3) 0.7387(2) 0.0896(17) Uani 1 1 d . U . . .
H47A H 0.707169 0.487199 0.747955 0.134 Uiso 1 1 calc R . . . .
H47B H 0.743103 0.513618 0.753566 0.134 Uiso 1 1 calc R . . . .
H47C H 0.718189 0.487900 0.708864 0.134 Uiso 1 1 calc R . . . .
C48 C 0.74624(15) 0.3699(4) 0.79335(18) 0.0899(17) Uani 1 1 d . U . . .
H48A H 0.728274 0.381475 0.802476 0.135 Uiso 1 1 calc R . . . .
H48B H 0.751996 0.312601 0.797863 0.135 Uiso 1 1 calc R . . . .
H48C H 0.764885 0.403120 0.809241 0.135 Uiso 1 1 calc R . . . .
C49 C 0.76403(12) 0.3717(4) 0.7337(2) 0.0802(15) Uani 1 1 d . U . . .
H49A H 0.782914 0.403266 0.750399 0.120 Uiso 1 1 calc R . . . .
H49B H 0.769207 0.313918 0.737248 0.120 Uiso 1 1 calc R . . . .
H49C H 0.758027 0.386251 0.704425 0.120 Uiso 1 1 calc R . . . .
C50 C 0.64096(9) 0.2857(2) 0.80448(12) 0.0387(9) Uani 1 1 d D . . . .
C51 C 0.64749(10) 0.2282(2) 0.84104(12) 0.0763(12) Uani 1 1 d D U . . .
C58 C 0.57275(9) 0.3172(2) 0.71014(13) 0.0402(9) Uani 1 1 d D . . . .
C59 C 0.53912(10) 0.2824(3) 0.69073(15) 0.0925(15) Uani 1 1 d D U . . .
C66 C 0.57509(9) 0.5308(2) 0.81004(11) 0.0393(9) Uani 1 1 d D . . . .
C67 C 0.55688(12) 0.5252(3) 0.83925(14) 0.0818(13) Uani 1 1 d D U . . .
C74 C 0.65388(9) 0.5790(3) 0.81057(11) 0.0387(9) Uani 1 1 d D . . . .
C75 C 0.68485(10) 0.6024(3) 0.84551(13) 0.0816(13) Uani 1 1 d D U . . .
C82 C 0.58494(10) 0.8143(2) 0.75654(11) 0.0386(9) Uani 1 1 d D . . . .
C83 C 0.58604(10) 0.8867(2) 0.78470(10) 0.0664(11) Uani 1 1 d D U . . .
C90 C 0.53157(8) 0.6731(2) 0.67946(12) 0.0360(8) Uani 1 1 d D . . . .
C91 C 0.49625(9) 0.6527(3) 0.65775(14) 0.0842(13) Uani 1 1 d D U . . .
C98 C 0.56181(8) 0.8800(2) 0.60359(10) 0.0274(7) Uani 1 1 d . . . . .
C99 C 0.53339(9) 0.9356(2) 0.58076(12) 0.0374(8) Uani 1 1 d . . . . .
C100 C 0.50594(12) 0.8784(3) 0.55797(19) 0.0786(18) Uani 1 1 d . . . . .
H10A H 0.501039 0.844319 0.578062 0.118 Uiso 1 1 calc R . . . .
H10B H 0.486780 0.909771 0.541980 0.118 Uiso 1 1 calc R . . . .
H10C H 0.512311 0.844100 0.539179 0.118 Uiso 1 1 calc R . . . .
C101 C 0.54110(11) 0.9884(3) 0.54994(15) 0.0578(12) Uani 1 1 d . . . . .
H10D H 0.546925 0.954213 0.530645 0.087 Uiso 1 1 calc R . . . .
H10E H 0.522171 1.021075 0.534474 0.087 Uiso 1 1 calc R . . . .
H10F H 0.559203 1.024131 0.564720 0.087 Uiso 1 1 calc R . . . .
C102 C 0.52432(13) 0.9877(3) 0.61086(17) 0.0724(16) Uani 1 1 d . . . . .
H10G H 0.519373 0.952950 0.630672 0.109 Uiso 1 1 calc R . . . .
H10H H 0.542379 1.023407 0.625798 0.109 Uiso 1 1 calc R . . . .
H10I H 0.505347 1.020350 0.595552 0.109 Uiso 1 1 calc R . . . .
C103 C 0.65088(8) 0.80483(19) 0.67492(11) 0.0292(7) Uani 1 1 d . . . . .
C104 C 0.68595(9) 0.7876(2) 0.70151(14) 0.0450(10) Uani 1 1 d . . . . .
C105 C 0.70885(11) 0.8170(4) 0.6812(2) 0.085(2) Uani 1 1 d . . . . .
H10J H 0.702794 0.793089 0.653517 0.127 Uiso 1 1 calc R . . . .
H10K H 0.707647 0.876078 0.678808 0.127 Uiso 1 1 calc R . . . .
H10L H 0.730928 0.800911 0.698053 0.127 Uiso 1 1 calc R . . . .
C106 C 0.69456(13) 0.8234(4) 0.74457(17) 0.082(2) Uani 1 1 d . . . . .
H10M H 0.679423 0.803527 0.757014 0.123 Uiso 1 1 calc R . . . .
H10N H 0.716543 0.807381 0.761848 0.123 Uiso 1 1 calc R . . . .
H10O H 0.693263 0.882548 0.742603 0.123 Uiso 1 1 calc R . . . .
C107 C 0.68760(12) 0.6951(3) 0.70456(17) 0.0626(14) Uani 1 1 d . . . . .
H10P H 0.672817 0.675844 0.717694 0.094 Uiso 1 1 calc R . . . .
H10Q H 0.681379 0.671940 0.676719 0.094 Uiso 1 1 calc R . . . .
H10R H 0.709658 0.678493 0.721202 0.094 Uiso 1 1 calc R . . . .
C3 C 0.6633(2) 0.8539(4) 0.4828(2) 0.0952(17) Uani 0.732(6) 1 d D U P A 1
H3A H 0.671820 0.899252 0.471770 0.143 Uiso 0.732(6) 1 calc R . P A 1
H3B H 0.678058 0.807810 0.487819 0.143 Uiso 0.732(6) 1 calc R . P A 1
H3C H 0.642085 0.838443 0.462849 0.143 Uiso 0.732(6) 1 calc R . P A 1
C5 C 0.69307(18) 0.8973(5) 0.5557(2) 0.1000(18) Uani 0.732(6) 1 d D U P A 1
H5A H 0.690682 0.913391 0.581681 0.150 Uiso 0.732(6) 1 calc R . P A 1
H5B H 0.706651 0.848894 0.560517 0.150 Uiso 0.732(6) 1 calc R . P A 1
H5C H 0.703168 0.941355 0.545923 0.150 Uiso 0.732(6) 1 calc R . P A 1
C7 C 0.63841(19) 0.9529(4) 0.5166(3) 0.0936(17) Uani 0.732(6) 1 d D U P A 1
H7A H 0.636513 0.968480 0.542929 0.140 Uiso 0.732(6) 1 calc R . P A 1
H7B H 0.647796 0.997750 0.506321 0.140 Uiso 0.732(6) 1 calc R . P A 1
H7C H 0.616985 0.940203 0.496334 0.140 Uiso 0.732(6) 1 calc R . P A 1
C12 C 0.5513(3) 0.6096(9) 0.4433(4) 0.175(5) Uani 0.504(8) 1 d D U P B 1
H12A H 0.530281 0.602365 0.420986 0.263 Uiso 0.504(8) 1 calc R . P B 1
H12B H 0.565733 0.639233 0.432676 0.263 Uiso 0.504(8) 1 calc R . P B 1
H12C H 0.560639 0.556512 0.453461 0.263 Uiso 0.504(8) 1 calc R . P B 1
C14 C 0.5285(3) 0.7335(7) 0.4614(4) 0.176(5) Uani 0.504(8) 1 d D U P B 1
H14A H 0.525729 0.764060 0.484161 0.264 Uiso 0.504(8) 1 calc R . P B 1
H14B H 0.540382 0.766443 0.448318 0.264 Uiso 0.504(8) 1 calc R . P B 1
H14C H 0.507248 0.719803 0.440927 0.264 Uiso 0.504(8) 1 calc R . P B 1
C16 C 0.5284(3) 0.6062(10) 0.4983(4) 0.179(5) Uani 0.504(8) 1 d D U P B 1
H16A H 0.525632 0.636734 0.520989 0.268 Uiso 0.504(8) 1 calc R . P B 1
H16B H 0.507175 0.592873 0.477633 0.268 Uiso 0.504(8) 1 calc R . P B 1
H16C H 0.540265 0.556179 0.509175 0.268 Uiso 0.504(8) 1 calc R . P B 1
C40 C 0.6591(3) 0.0216(6) 0.7137(2) 0.0633(18) Uani 0.383(7) 1 d D U P C 1
H40A H 0.652245 0.048123 0.734336 0.095 Uiso 0.383(7) 1 calc R . P C 1
H40B H 0.652235 -0.035072 0.710753 0.095 Uiso 0.383(7) 1 calc R . P C 1
H40C H 0.682683 0.024183 0.722575 0.095 Uiso 0.383(7) 1 calc R . P C 1
C42 C 0.6543(3) 0.0243(6) 0.6394(3) 0.0663(15) Uani 0.383(7) 1 d D U P C 1
H42A H 0.648663 -0.033180 0.637499 0.099 Uiso 0.383(7) 1 calc R . P C 1
H42B H 0.643229 0.050248 0.612491 0.099 Uiso 0.383(7) 1 calc R . P C 1
H42C H 0.677668 0.030120 0.647092 0.099 Uiso 0.383(7) 1 calc R . P C 1
C44 C 0.60726(12) 0.0632(7) 0.6587(4) 0.0674(16) Uani 0.383(7) 1 d D U P C 1
H44A H 0.600948 0.089228 0.680023 0.101 Uiso 0.383(7) 1 calc R . P C 1
H44B H 0.597613 0.092463 0.632498 0.101 Uiso 0.383(7) 1 calc R . P C 1
H44C H 0.599661 0.007099 0.655057 0.101 Uiso 0.383(7) 1 calc R . P C 1
C52 C 0.6517(4) 0.2705(8) 0.8818(3) 0.0815(19) Uani 0.425(13) 1 d D U P D 1
H52A H 0.655811 0.230067 0.903778 0.122 Uiso 0.425(13) 1 calc R . P D 1
H52B H 0.669982 0.307921 0.888853 0.122 Uiso 0.425(13) 1 calc R . P D 1
H52C H 0.632041 0.300585 0.878842 0.122 Uiso 0.425(13) 1 calc R . P D 1
C54 C 0.6777(3) 0.1802(8) 0.8447(4) 0.0813(19) Uani 0.425(13) 1 d D U P D 1
H54A H 0.674499 0.153533 0.818236 0.122 Uiso 0.425(13) 1 calc R . P D 1
H54B H 0.696176 0.216980 0.851667 0.122 Uiso 0.425(13) 1 calc R . P D 1
H54C H 0.681791 0.139347 0.866470 0.122 Uiso 0.425(13) 1 calc R . P D 1
C56 C 0.6179(2) 0.1734(8) 0.8277(4) 0.084(2) Uani 0.425(13) 1 d D U P D 1
H56A H 0.615647 0.146829 0.801476 0.126 Uiso 0.425(13) 1 calc R . P D 1
H56B H 0.620415 0.132282 0.848988 0.126 Uiso 0.425(13) 1 calc R . P D 1
H56C H 0.598609 0.205789 0.823921 0.126 Uiso 0.425(13) 1 calc R . P D 1
C61 C 0.5114(2) 0.3276(9) 0.6962(5) 0.098(2) Uani 0.361(7) 1 d D U P E 1
H61A H 0.491243 0.298214 0.682139 0.148 Uiso 0.361(7) 1 calc R . P E 1
H61B H 0.515123 0.331910 0.725814 0.148 Uiso 0.361(7) 1 calc R . P E 1
H61C H 0.509889 0.381825 0.684316 0.148 Uiso 0.361(7) 1 calc R . P E 1
C63 C 0.5441(3) 0.2027(6) 0.7139(4) 0.097(2) Uani 0.361(7) 1 d D U P E 1
H63A H 0.562035 0.173343 0.710393 0.145 Uiso 0.361(7) 1 calc R . P E 1
H63B H 0.549054 0.213241 0.743413 0.145 Uiso 0.361(7) 1 calc R . P E 1
H63C H 0.524395 0.170205 0.702906 0.145 Uiso 0.361(7) 1 calc R . P E 1
C65 C 0.5313(3) 0.2653(10) 0.6452(2) 0.098(2) Uani 0.361(7) 1 d D U P E 1
H65A H 0.549235 0.236028 0.641631 0.147 Uiso 0.361(7) 1 calc R . P E 1
H65B H 0.511661 0.232365 0.634478 0.147 Uiso 0.361(7) 1 calc R . P E 1
H65C H 0.527830 0.316471 0.629905 0.147 Uiso 0.361(7) 1 calc R . P E 1
C68 C 0.52269(16) 0.5036(5) 0.8119(2) 0.0917(17) Uani 0.695(6) 1 d D U P F 1
H68A H 0.513988 0.545700 0.790878 0.138 Uiso 0.695(6) 1 calc R . P F 1
H68B H 0.522648 0.451665 0.798294 0.138 Uiso 0.695(6) 1 calc R . P F 1
H68C H 0.509300 0.499519 0.828866 0.138 Uiso 0.695(6) 1 calc R . P F 1
C70 C 0.5565(2) 0.6051(4) 0.8603(2) 0.0877(16) Uani 0.695(6) 1 d D U P F 1
H70A H 0.547865 0.647263 0.839336 0.132 Uiso 0.695(6) 1 calc R . P F 1
H70B H 0.542850 0.600392 0.876932 0.132 Uiso 0.695(6) 1 calc R . P F 1
H70C H 0.578499 0.619304 0.878371 0.132 Uiso 0.695(6) 1 calc R . P F 1
C72 C 0.5702(2) 0.4601(4) 0.8716(2) 0.0887(16) Uani 0.695(6) 1 d D U P F 1
H72A H 0.557688 0.458715 0.889758 0.133 Uiso 0.695(6) 1 calc R . P F 1
H72B H 0.568663 0.407597 0.857955 0.133 Uiso 0.695(6) 1 calc R . P F 1
H72C H 0.592811 0.471913 0.888099 0.133 Uiso 0.695(6) 1 calc R . P F 1
C77 C 0.6828(3) 0.6902(4) 0.8570(4) 0.0902(18) Uani 0.449(6) 1 d D U P G 1
H77A H 0.664537 0.697086 0.866202 0.135 Uiso 0.449(6) 1 calc R . P G 1
H77B H 0.702791 0.705654 0.879492 0.135 Uiso 0.449(6) 1 calc R . P G 1
H77C H 0.679638 0.724603 0.832855 0.135 Uiso 0.449(6) 1 calc R . P G 1
C79 C 0.7130(2) 0.5915(8) 0.8313(3) 0.0878(16) Uani 0.449(6) 1 d D U P G 1
H79A H 0.710044 0.626262 0.807319 0.132 Uiso 0.449(6) 1 calc R . P G 1
H79B H 0.733093 0.606154 0.853860 0.132 Uiso 0.449(6) 1 calc R . P G 1
H79C H 0.714121 0.534850 0.823563 0.132 Uiso 0.449(6) 1 calc R . P G 1
C81 C 0.6891(3) 0.5489(6) 0.8826(3) 0.0885(18) Uani 0.449(6) 1 d D U P G 1
H81A H 0.670813 0.556373 0.891598 0.133 Uiso 0.449(6) 1 calc R . P G 1
H81B H 0.690174 0.492179 0.875015 0.133 Uiso 0.449(6) 1 calc R . P G 1
H81C H 0.709146 0.563483 0.905312 0.133 Uiso 0.449(6) 1 calc R . P G 1
C84 C 0.5537(2) 0.9284(10) 0.7612(4) 0.075(2) Uani 0.314(11) 1 d D U P H 1
H84A H 0.536120 0.889523 0.756173 0.112 Uiso 0.314(11) 1 calc R . P H 1
H84B H 0.550743 0.973608 0.777709 0.112 Uiso 0.314(11) 1 calc R . P H 1
H84C H 0.553746 0.948812 0.734633 0.112 Uiso 0.314(11) 1 calc R . P H 1
C86 C 0.6141(3) 0.9460(8) 0.7930(5) 0.0706(18) Uani 0.314(11) 1 d D U P H 1
H86A H 0.612242 0.989313 0.811273 0.106 Uiso 0.314(11) 1 calc R . P H 1
H86B H 0.634588 0.917297 0.806342 0.106 Uiso 0.314(11) 1 calc R . P H 1
H86C H 0.613577 0.969248 0.766764 0.106 Uiso 0.314(11) 1 calc R . P H 1
C88 C 0.5858(4) 0.8508(9) 0.8255(3) 0.0669(18) Uani 0.314(11) 1 d D U P H 1
H88A H 0.567742 0.813076 0.819551 0.100 Uiso 0.314(11) 1 calc R . P H 1
H88B H 0.606137 0.822014 0.839555 0.100 Uiso 0.314(11) 1 calc R . P H 1
H88C H 0.583517 0.894463 0.843286 0.100 Uiso 0.314(11) 1 calc R . P H 1
C92 C 0.49287(18) 0.6104(5) 0.6176(2) 0.0951(17) Uani 0.746(6) 1 d D U P I 1
H92A H 0.501237 0.645415 0.601059 0.143 Uiso 0.746(6) 1 calc R . P I 1
H92B H 0.505116 0.559730 0.623817 0.143 Uiso 0.746(6) 1 calc R . P I 1
H92C H 0.470063 0.598664 0.602092 0.143 Uiso 0.746(6) 1 calc R . P I 1
C94 C 0.47642(16) 0.7296(4) 0.6474(2) 0.0930(17) Uani 0.746(6) 1 d D U P I 1
H94A H 0.484703 0.765287 0.631036 0.139 Uiso 0.746(6) 1 calc R . P I 1
H94B H 0.453853 0.716140 0.631448 0.139 Uiso 0.746(6) 1 calc R . P I 1
H94C H 0.477880 0.756962 0.673111 0.139 Uiso 0.746(6) 1 calc R . P I 1
C96 C 0.48326(16) 0.5981(4) 0.6830(2) 0.0867(17) Uani 0.746(6) 1 d D U P I 1
H96A H 0.460394 0.587072 0.667502 0.130 Uiso 0.746(6) 1 calc R . P I 1
H96B H 0.495321 0.547179 0.688714 0.130 Uiso 0.746(6) 1 calc R . P I 1
H96C H 0.485647 0.624777 0.709230 0.130 Uiso 0.746(6) 1 calc R . P I 1
C4 C 0.6900(3) 0.8572(10) 0.5142(6) 0.0927(19) Uani 0.268(6) 1 d D U P A 2
H4A H 0.685015 0.811983 0.494555 0.139 Uiso 0.268(6) 1 calc R . P A 2
H4B H 0.696816 0.904014 0.502138 0.139 Uiso 0.268(6) 1 calc R . P A 2
H4C H 0.707321 0.841429 0.539941 0.139 Uiso 0.268(6) 1 calc R . P A 2
C6 C 0.6673(4) 0.9491(7) 0.5537(5) 0.095(2) Uani 0.268(6) 1 d D U P A 2
H6A H 0.647846 0.962605 0.559393 0.143 Uiso 0.268(6) 1 calc R . P A 2
H6B H 0.684579 0.933581 0.579609 0.143 Uiso 0.268(6) 1 calc R . P A 2
H6C H 0.674074 0.996166 0.541807 0.143 Uiso 0.268(6) 1 calc R . P A 2
C8 C 0.6325(3) 0.9011(11) 0.4834(3) 0.095(2) Uani 0.268(6) 1 d D U P A 2
H8A H 0.613381 0.915054 0.489657 0.143 Uiso 0.268(6) 1 calc R . P A 2
H8B H 0.638849 0.947525 0.470524 0.143 Uiso 0.268(6) 1 calc R . P A 2
H8C H 0.627625 0.854958 0.464394 0.143 Uiso 0.268(6) 1 calc R . P A 2
C11 C 0.5465(3) 0.5720(7) 0.4616(5) 0.175(5) Uani 0.496(8) 1 d D U P B 2
H11A H 0.526461 0.563893 0.437765 0.263 Uiso 0.496(8) 1 calc R . P B 2
H11B H 0.564991 0.564560 0.453061 0.263 Uiso 0.496(8) 1 calc R . P B 2
H11C H 0.547634 0.532721 0.483282 0.263 Uiso 0.496(8) 1 calc R . P B 2
C13 C 0.5536(4) 0.7163(8) 0.4492(4) 0.180(5) Uani 0.496(8) 1 d D U P B 2
H13A H 0.535775 0.714805 0.422248 0.269 Uiso 0.496(8) 1 calc R . P B 2
H13B H 0.555422 0.770929 0.460794 0.269 Uiso 0.496(8) 1 calc R . P B 2
H13C H 0.573745 0.701907 0.445555 0.269 Uiso 0.496(8) 1 calc R . P B 2
C15 C 0.5149(2) 0.6757(10) 0.4815(5) 0.175(5) Uani 0.496(8) 1 d D U P B 2
H15A H 0.497503 0.662133 0.455370 0.263 Uiso 0.496(8) 1 calc R . P B 2
H15B H 0.512365 0.643892 0.504025 0.263 Uiso 0.496(8) 1 calc R . P B 2
H15C H 0.513860 0.733447 0.487326 0.263 Uiso 0.496(8) 1 calc R . P B 2
C39 C 0.6410(2) 0.0263(4) 0.7105(2) 0.0643(14) Uani 0.617(7) 1 d D U P C 2
H39A H 0.661755 0.030301 0.733674 0.096 Uiso 0.617(7) 1 calc R . P C 2
H39B H 0.624432 0.054778 0.717667 0.096 Uiso 0.617(7) 1 calc R . P C 2
H39C H 0.634997 -0.030705 0.705045 0.096 Uiso 0.617(7) 1 calc R . P C 2
C41 C 0.67045(16) 0.0225(4) 0.6614(3) 0.0593(14) Uani 0.617(7) 1 d D U P C 2
H41A H 0.672131 0.047490 0.636593 0.089 Uiso 0.617(7) 1 calc R . P C 2
H41B H 0.691059 0.027973 0.684582 0.089 Uiso 0.617(7) 1 calc R . P C 2
H41C H 0.665162 -0.034951 0.656026 0.089 Uiso 0.617(7) 1 calc R . P C 2
C43 C 0.61206(14) 0.0594(5) 0.6354(2) 0.0726(16) Uani 0.617(7) 1 d D U P C 2
H43A H 0.614496 0.084309 0.611075 0.109 Uiso 0.617(7) 1 calc R . P C 2
H43B H 0.605873 0.002571 0.629500 0.109 Uiso 0.617(7) 1 calc R . P C 2
H43C H 0.595308 0.088053 0.642123 0.109 Uiso 0.617(7) 1 calc R . P C 2
C53 C 0.6670(3) 0.2765(5) 0.8795(2) 0.0826(19) Uani 0.575(13) 1 d D U P D 2
H53A H 0.654707 0.324525 0.881527 0.124 Uiso 0.575(13) 1 calc R . P D 2
H53B H 0.671230 0.242879 0.904199 0.124 Uiso 0.575(13) 1 calc R . P D 2
H53C H 0.687459 0.293275 0.877487 0.124 Uiso 0.575(13) 1 calc R . P D 2
C55 C 0.6659(3) 0.1529(5) 0.8369(3) 0.0815(18) Uani 0.575(13) 1 d D U P D 2
H55A H 0.669565 0.117745 0.860978 0.122 Uiso 0.575(13) 1 calc R . P D 2
H55B H 0.653259 0.123685 0.811609 0.122 Uiso 0.575(13) 1 calc R . P D 2
H55C H 0.686678 0.168856 0.835546 0.122 Uiso 0.575(13) 1 calc R . P D 2
C57 C 0.61464(16) 0.2052(7) 0.8423(4) 0.0844(18) Uani 0.575(13) 1 d D U P D 2
H57A H 0.603191 0.254295 0.844905 0.127 Uiso 0.575(13) 1 calc R . P D 2
H57B H 0.602000 0.176965 0.816633 0.127 Uiso 0.575(13) 1 calc R . P D 2
H57C H 0.617632 0.169750 0.866009 0.127 Uiso 0.575(13) 1 calc R . P D 2
C60 C 0.5173(2) 0.3518(5) 0.6688(3) 0.101(2) Uani 0.639(7) 1 d D U P E 2
H60A H 0.518832 0.395161 0.688752 0.151 Uiso 0.639(7) 1 calc R . P E 2
H60B H 0.524016 0.372516 0.646723 0.151 Uiso 0.639(7) 1 calc R . P E 2
H60C H 0.494963 0.332730 0.656879 0.151 Uiso 0.639(7) 1 calc R . P E 2
C62 C 0.5282(2) 0.2510(6) 0.7245(2) 0.0967(19) Uani 0.639(7) 1 d D U P E 2
H62A H 0.529901 0.294226 0.744545 0.145 Uiso 0.639(7) 1 calc R . P E 2
H62B H 0.505737 0.232886 0.712284 0.145 Uiso 0.639(7) 1 calc R . P E 2
H62C H 0.541894 0.205457 0.738662 0.145 Uiso 0.639(7) 1 calc R . P E 2
C64 C 0.5366(2) 0.2159(5) 0.6597(3) 0.0983(19) Uani 0.639(7) 1 d D U P E 2
H64A H 0.514311 0.196001 0.648319 0.147 Uiso 0.639(7) 1 calc R . P E 2
H64B H 0.542674 0.237204 0.637207 0.147 Uiso 0.639(7) 1 calc R . P E 2
H64C H 0.551042 0.171408 0.673457 0.147 Uiso 0.639(7) 1 calc R . P E 2
C69 C 0.5274(3) 0.5784(8) 0.8286(5) 0.0875(19) Uani 0.305(6) 1 d D U P F 2
H69A H 0.517265 0.570605 0.849161 0.131 Uiso 0.305(6) 1 calc R . P F 2
H69B H 0.533691 0.635190 0.828629 0.131 Uiso 0.305(6) 1 calc R . P F 2
H69C H 0.511975 0.564000 0.801067 0.131 Uiso 0.305(6) 1 calc R . P F 2
C71 C 0.5819(3) 0.5533(9) 0.8798(3) 0.0892(19) Uani 0.305(6) 1 d D U P F 2
H71A H 0.601070 0.518937 0.886846 0.134 Uiso 0.305(6) 1 calc R . P F 2
H71B H 0.587778 0.609475 0.877052 0.134 Uiso 0.305(6) 1 calc R . P F 2
H71C H 0.572950 0.549575 0.901743 0.134 Uiso 0.305(6) 1 calc R . P F 2
C73 C 0.5476(4) 0.4388(4) 0.8441(5) 0.0860(19) Uani 0.305(6) 1 d D U P F 2
H73A H 0.566712 0.404106 0.850981 0.129 Uiso 0.305(6) 1 calc R . P F 2
H73B H 0.538973 0.435946 0.866295 0.129 Uiso 0.305(6) 1 calc R . P F 2
H73C H 0.531201 0.420425 0.818052 0.129 Uiso 0.305(6) 1 calc R . P F 2
C76 C 0.6764(2) 0.6503(6) 0.8774(2) 0.0901(17) Uani 0.551(6) 1 d D U P G 2
H76A H 0.663563 0.616617 0.888850 0.135 Uiso 0.551(6) 1 calc R . P G 2
H76B H 0.696290 0.667096 0.899793 0.135 Uiso 0.551(6) 1 calc R . P G 2
H76C H 0.663970 0.698335 0.864320 0.135 Uiso 0.551(6) 1 calc R . P G 2
C78 C 0.7048(2) 0.6540(6) 0.8276(3) 0.0887(17) Uani 0.551(6) 1 d D U P G 2
H78A H 0.710115 0.622632 0.807015 0.133 Uiso 0.551(6) 1 calc R . P G 2
H78B H 0.692365 0.702016 0.814408 0.133 Uiso 0.551(6) 1 calc R . P G 2
H78C H 0.724686 0.670778 0.849881 0.133 Uiso 0.551(6) 1 calc R . P G 2
C80 C 0.7039(2) 0.5275(5) 0.8655(3) 0.0895(18) Uani 0.551(6) 1 d D U P G 2
H80A H 0.709234 0.496765 0.844669 0.134 Uiso 0.551(6) 1 calc R . P G 2
H80B H 0.723762 0.543590 0.887933 0.134 Uiso 0.551(6) 1 calc R . P G 2
H80C H 0.690852 0.493764 0.876645 0.134 Uiso 0.551(6) 1 calc R . P G 2
C85 C 0.5670(2) 0.9588(4) 0.7597(2) 0.0801(17) Uani 0.686(11) 1 d D U P H 2
H85A H 0.568130 1.003991 0.778509 0.120 Uiso 0.686(11) 1 calc R . P H 2
H85B H 0.576250 0.975406 0.739282 0.120 Uiso 0.686(11) 1 calc R . P H 2
H85C H 0.544404 0.943124 0.745448 0.120 Uiso 0.686(11) 1 calc R . P H 2
C87 C 0.62213(14) 0.9080(5) 0.8028(2) 0.0695(15) Uani 0.686(11) 1 d D U P H 2
H87A H 0.625453 0.954309 0.821569 0.104 Uiso 0.686(11) 1 calc R . P H 2
H87B H 0.634373 0.861501 0.818189 0.104 Uiso 0.686(11) 1 calc R . P H 2
H87C H 0.629572 0.921792 0.780294 0.104 Uiso 0.686(11) 1 calc R . P H 2
C89 C 0.57398(19) 0.8643(5) 0.81949(19) 0.0685(15) Uani 0.686(11) 1 d D U P H 2
H89A H 0.575051 0.911882 0.836763 0.103 Uiso 0.686(11) 1 calc R . P H 2
H89B H 0.551628 0.845321 0.807429 0.103 Uiso 0.686(11) 1 calc R . P H 2
H89C H 0.587569 0.821240 0.836528 0.103 Uiso 0.686(11) 1 calc R . P H 2
C93 C 0.4784(4) 0.6839(11) 0.6144(3) 0.090(2) Uani 0.254(6) 1 d D U P I 2
H93A H 0.481657 0.742431 0.613651 0.136 Uiso 0.254(6) 1 calc R . P I 2
H93B H 0.486629 0.657085 0.595046 0.136 Uiso 0.254(6) 1 calc R . P I 2
H93C H 0.455315 0.672495 0.606377 0.136 Uiso 0.254(6) 1 calc R . P I 2
C95 C 0.4826(4) 0.6930(11) 0.6870(4) 0.0898(18) Uani 0.254(6) 1 d D U P I 2
H95A H 0.494018 0.673174 0.715248 0.135 Uiso 0.254(6) 1 calc R . P I 2
H95B H 0.485346 0.751688 0.686282 0.135 Uiso 0.254(6) 1 calc R . P I 2
H95C H 0.459602 0.680149 0.678527 0.135 Uiso 0.254(6) 1 calc R . P I 2
C97 C 0.4910(4) 0.5624(4) 0.6585(6) 0.090(2) Uani 0.254(6) 1 d D U P I 2
H97A H 0.502503 0.541707 0.686464 0.135 Uiso 0.254(6) 1 calc R . P I 2
H97B H 0.467902 0.551270 0.650346 0.135 Uiso 0.254(6) 1 calc R . P I 2
H97C H 0.499216 0.535860 0.639015 0.135 Uiso 0.254(6) 1 calc R . P I 2
I1 I 0.58477(7) 0.4587(3) 0.62275(10) 0.0826(13) Uani 0.182(2) 1 d . . P J 1
I2 I 0.53725(9) 0.5449(2) 0.5739(2) 0.168(3) Uani 0.182(2) 1 d . . P J 1
I3 I 0.58075(10) 0.5037(2) 0.64202(14) 0.0915(17) Uani 0.137(2) 1 d . . P K 2
I4 I 0.55209(18) 0.4984(5) 0.56146(15) 0.138(3) Uani 0.137(2) 1 d . . P K 2
I5 I 0.5879(4) 0.4993(9) 0.6075(7) 0.137(7) Uani 0.050(2) 1 d . . P L 3
I6 I 0.5409(4) 0.4868(15) 0.6259(6) 0.195(12) Uani 0.050(2) 1 d . . P L 3


_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(19) . ?
Cr1 F8 1.9160(19) . ?
Cr1 O1 1.949(3) . ?
Cr1 O3 1.956(3) . ?
Cr1 O30 1.950(2) . ?
Cr1 O32 1.956(2) . ?
Cr2 F1 1.8954(19) . ?
Cr2 F2 1.908(2) . ?
Cr2 O2 1.954(3) . ?
Cr2 O4 1.948(3) . ?
Cr2 O5 1.954(2) . ?
Cr2 O7 1.947(3) . ?
Cr3 F2 1.904(2) . ?
Cr3 F3 1.903(2) . ?
Cr3 O6 1.945(3) . ?
Cr3 O8 1.964(3) . ?
Cr3 O9 1.952(3) . ?
Cr3 O11 1.949(3) . ?
Cr4 F3 1.9089(19) . ?
Cr4 F4 1.916(2) . ?
Cr4 O10 1.954(3) . ?
Cr4 O12 1.960(3) . ?
Cr4 O13 1.946(3) . ?
Cr4 O15 1.947(3) . ?
Cr5 F4 1.916(2) . ?
Cr5 F5 1.9163(19) . ?
Cr5 O14 1.941(3) . ?
Cr5 O16 1.945(3) . ?
Cr5 O17 1.947(3) . ?
Cr5 O19 1.954(3) . ?
Cr6 F5 1.903(2) . ?
Cr6 F6 1.9046(19) . ?
Cr6 O18 1.943(3) . ?
Cr6 O20 1.950(3) . ?
Cr6 O21 1.954(3) . ?
Cr6 O23 1.953(3) . ?
Cr7 F6 1.906(2) . ?
Cr7 F7 1.898(2) . ?
Cr7 O22 1.954(3) . ?
Cr7 O24 1.953(3) . ?
Cr7 O25 1.948(3) . ?
Cr7 O27 1.950(3) . ?
Cr8 F7 1.9113(19) . ?
Cr8 F8 1.9163(19) . ?
Cr8 O26 1.938(3) . ?
Cr8 O28 1.957(3) . ?
Cr8 O29 1.949(2) . ?
Cr8 O31 1.955(2) . ?
O1 C1 1.258(5) . ?
O2 C1 1.249(5) . ?
O3 C9 1.244(5) . ?
O4 C9 1.239(5) . ?
O5 C17 1.255(4) . ?
O6 C17 1.251(5) . ?
O7 C22 1.258(4) . ?
O8 C22 1.255(4) . ?
O9 C27 1.247(5) . ?
O10 C27 1.250(5) . ?
O11 C32 1.251(5) . ?
O12 C32 1.247(5) . ?
O13 C37 1.245(5) . ?
O14 C37 1.245(5) . ?
O15 C45 1.243(5) . ?
O16 C45 1.252(5) . ?
O17 C50 1.224(5) . ?
O18 C50 1.234(5) . ?
O19 C58 1.243(5) . ?
O20 C58 1.238(5) . ?
O21 C66 1.228(5) . ?
O22 C66 1.238(5) . ?
O23 C74 1.247(5) . ?
O24 C74 1.247(5) . ?
O25 C82 1.249(5) . ?
O26 C82 1.242(4) . ?
O27 C90 1.254(4) . ?
O28 C90 1.256(4) . ?
O29 C98 1.247(4) . ?
O30 C98 1.250(4) . ?
O31 C103 1.255(4) . ?
O32 C103 1.250(4) . ?
C1 C2 1.520(4) . ?
C2 C3 1.520(4) . ?
C2 C5 1.521(4) . ?
C2 C7 1.521(4) . ?
C2 C4 1.521(4) . ?
C2 C6 1.520(4) . ?
C2 C8 1.521(4) . ?
C9 C10 1.511(4) . ?
C10 C12 1.511(4) . ?
C10 C14 1.512(4) . ?
C10 C16 1.513(4) . ?
C10 C11 1.512(4) . ?
C10 C13 1.513(4) . ?
C10 C15 1.511(4) . ?
C17 C18 1.524(5) . ?
C18 C19 1.508(8) . ?
C18 C20 1.530(8) . ?
C18 C21 1.523(7) . ?
C22 C23 1.518(6) . ?
C23 C24 1.509(8) . ?
C23 C25 1.500(8) . ?
C23 C26 1.528(8) . ?
C27 C28 1.518(6) . ?
C28 C29 1.482(8) . ?
C28 C30 1.525(9) . ?
C28 C31 1.511(9) . ?
C32 C33 1.527(6) . ?
C33 C34 1.504(9) . ?
C33 C35 1.532(9) . ?
C33 C36 1.467(9) . ?
C37 C38 1.525(3) . ?
C38 C40 1.526(3) . ?
C38 C42 1.523(3) . ?
C38 C44 1.526(3) . ?
C38 C39 1.523(3) . ?
C38 C41 1.528(3) . ?
C38 C43 1.524(3) . ?
C45 C46 1.519(6) . ?
C46 C47 1.529(8) . ?
C46 C48 1.522(8) . ?
C46 C49 1.509(8) . ?
C50 C51 1.526(3) . ?
C51 C52 1.525(3) . ?
C51 C54 1.526(3) . ?
C51 C56 1.526(3) . ?
C51 C53 1.526(3) . ?
C51 C55 1.525(3) . ?
C51 C57 1.526(3) . ?
C58 C59 1.514(4) . ?
C59 C61 1.513(4) . ?
C59 C63 1.516(4) . ?
C59 C65 1.515(4) . ?
C59 C60 1.518(4) . ?
C59 C62 1.515(4) . ?
C59 C64 1.513(4) . ?
C66 C67 1.513(3) . ?
C67 C68 1.514(4) . ?
C67 C70 1.513(4) . ?
C67 C72 1.511(4) . ?
C67 C69 1.512(4) . ?
C67 C71 1.513(4) . ?
C67 C73 1.513(4) . ?
C74 C75 1.517(3) . ?
C75 C77 1.518(4) . ?
C75 C79 1.515(4) . ?
C75 C81 1.516(4) . ?
C75 C76 1.515(4) . ?
C75 C78 1.516(4) . ?
C75 C80 1.518(4) . ?
C82 C83 1.534(3) . ?
C83 C84 1.535(3) . ?
C83 C86 1.532(3) . ?
C83 C88 1.535(3) . ?
C83 C85 1.536(3) . ?
C83 C87 1.538(3) . ?
C83 C89 1.534(3) . ?
C90 C91 1.513(3) . ?
C91 C92 1.515(3) . ?
C91 C94 1.513(3) . ?
C91 C96 1.512(3) . ?
C91 C93 1.512(4) . ?
C91 C95 1.514(4) . ?
C91 C97 1.513(4) . ?
C98 C99 1.531(5) . ?
C99 C100 1.520(6) . ?
C99 C101 1.513(6) . ?
C99 C102 1.516(6) . ?
C103 C104 1.523(5) . ?
C104 C105 1.515(7) . ?
C104 C106 1.520(7) . ?
C104 C107 1.533(6) . ?
I1 I2 2.602(5) . ?
I3 I4 2.615(6) . ?
I5 I6 2.41(3) . ?

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 89.13(8) . . ?
F1 Cr1 O1 93.73(10) . . ?
F1 Cr1 O3 90.45(10) . . ?
F1 Cr1 O30 177.96(11) . . ?
F1 Cr1 O32 85.12(9) . . ?
F8 Cr1 O1 176.38(10) . . ?
F8 Cr1 O3 91.20(11) . . ?
F8 Cr1 O30 90.44(10) . . ?
F8 Cr1 O32 90.66(9) . . ?
O1 Cr1 O3 90.99(13) . . ?
O1 Cr1 O30 86.77(11) . . ?
O1 Cr1 O32 87.38(11) . . ?
O30 Cr1 O3 87.57(11) . . ?
O30 Cr1 O32 96.88(11) . . ?
O32 Cr1 O3 175.17(11) . . ?
F1 Cr2 F2 89.17(9) . . ?
F1 Cr2 O2 91.74(10) . . ?
F1 Cr2 O4 91.01(10) . . ?
F1 Cr2 O5 177.72(10) . . ?
F1 Cr2 O7 90.64(10) . . ?
F2 Cr2 O2 178.36(10) . . ?
F2 Cr2 O4 89.59(10) . . ?
F2 Cr2 O5 92.28(10) . . ?
F2 Cr2 O7 90.97(10) . . ?
O2 Cr2 O5 86.85(11) . . ?
O4 Cr2 O2 91.75(12) . . ?
O4 Cr2 O5 87.24(11) . . ?
O7 Cr2 O2 87.66(12) . . ?
O7 Cr2 O4 178.26(11) . . ?
O7 Cr2 O5 91.10(11) . . ?
F2 Cr3 O6 89.97(10) . . ?
F2 Cr3 O8 92.51(10) . . ?
F2 Cr3 O9 176.89(11) . . ?
F2 Cr3 O11 90.25(10) . . ?
F3 Cr3 F2 89.95(8) . . ?
F3 Cr3 O6 179.68(12) . . ?
F3 Cr3 O8 89.20(10) . . ?
F3 Cr3 O9 93.16(10) . . ?
F3 Cr3 O11 91.44(10) . . ?
O6 Cr3 O8 91.10(12) . . ?
O6 Cr3 O9 86.92(12) . . ?
O6 Cr3 O11 88.25(12) . . ?
O9 Cr3 O8 87.48(12) . . ?
O11 Cr3 O8 177.17(12) . . ?
O11 Cr3 O9 89.72(12) . . ?
F3 Cr4 F4 89.88(8) . . ?
F3 Cr4 O10 91.90(10) . . ?
F3 Cr4 O12 91.07(10) . . ?
F3 Cr4 O13 177.35(10) . . ?
F3 Cr4 O15 87.59(10) . . ?
F4 Cr4 O10 177.76(11) . . ?
F4 Cr4 O12 90.38(10) . . ?
F4 Cr4 O13 91.98(11) . . ?
F4 Cr4 O15 90.16(10) . . ?
O10 Cr4 O12 90.94(12) . . ?
O13 Cr4 O10 86.29(12) . . ?
O13 Cr4 O12 87.03(12) . . ?
O13 Cr4 O15 94.30(12) . . ?
O15 Cr4 O10 88.56(12) . . ?
O15 Cr4 O12 178.55(12) . . ?
F4 Cr5 F5 91.94(8) . . ?
F4 Cr5 O14 90.47(11) . . ?
F4 Cr5 O16 90.41(10) . . ?
F4 Cr5 O17 175.56(11) . . ?
F4 Cr5 O19 90.09(11) . . ?
F5 Cr5 O14 176.62(11) . . ?
F5 Cr5 O16 87.32(10) . . ?
F5 Cr5 O17 92.32(11) . . ?
F5 Cr5 O19 90.25(10) . . ?
O14 Cr5 O16 95.04(14) . . ?
O14 Cr5 O17 85.33(13) . . ?
O14 Cr5 O19 87.37(14) . . ?
O16 Cr5 O17 88.54(14) . . ?
O16 Cr5 O19 177.54(13) . . ?
O17 Cr5 O19 91.14(15) . . ?
F5 Cr6 F6 90.29(8) . . ?
F5 Cr6 O18 93.04(11) . . ?
F5 Cr6 O20 90.61(11) . . ?
F5 Cr6 O21 178.38(11) . . ?
F5 Cr6 O23 90.70(11) . . ?
F6 Cr6 O18 176.66(12) . . ?
F6 Cr6 O20 89.79(11) . . ?
F6 Cr6 O21 90.96(11) . . ?
F6 Cr6 O23 92.26(10) . . ?
O18 Cr6 O20 90.49(15) . . ?
O18 Cr6 O21 85.73(13) . . ?
O18 Cr6 O23 87.39(15) . . ?
O20 Cr6 O21 88.35(15) . . ?
O20 Cr6 O23 177.57(14) . . ?
O23 Cr6 O21 90.30(15) . . ?
F6 Cr7 O22 92.05(11) . . ?
F6 Cr7 O24 91.86(11) . . ?
F6 Cr7 O25 178.28(12) . . ?
F6 Cr7 O27 89.38(10) . . ?
F7 Cr7 F6 89.07(8) . . ?
F7 Cr7 O22 178.36(11) . . ?
F7 Cr7 O24 90.73(11) . . ?
F7 Cr7 O25 92.03(11) . . ?
F7 Cr7 O27 90.68(10) . . ?
O24 Cr7 O22 90.43(14) . . ?
O25 Cr7 O22 86.88(13) . . ?
O25 Cr7 O24 86.80(14) . . ?
O25 Cr7 O27 91.93(14) . . ?
O27 Cr7 O22 88.13(13) . . ?
O27 Cr7 O24 178.13(14) . . ?
F7 Cr8 F8 90.83(8) . . ?
F7 Cr8 O26 92.84(10) . . ?
F7 Cr8 O28 90.25(10) . . ?
F7 Cr8 O29 177.44(10) . . ?
F7 Cr8 O31 85.00(9) . . ?
F8 Cr8 O26 175.55(10) . . ?
F8 Cr8 O28 90.32(10) . . ?
F8 Cr8 O29 89.90(9) . . ?
F8 Cr8 O31 90.07(9) . . ?
O26 Cr8 O28 92.17(12) . . ?
O26 Cr8 O29 86.53(11) . . ?
O26 Cr8 O31 87.76(11) . . ?
O29 Cr8 O28 87.30(11) . . ?
O29 Cr8 O31 97.44(11) . . ?
O31 Cr8 O28 175.24(11) . . ?
Cr2 F1 Cr1 123.93(10) . . ?
Cr3 F2 Cr2 123.54(10) . . ?
Cr3 F3 Cr4 124.14(10) . . ?
Cr5 F4 Cr4 124.47(10) . . ?
Cr6 F5 Cr5 124.32(10) . . ?
Cr6 F6 Cr7 124.43(10) . . ?
Cr7 F7 Cr8 125.06(10) . . ?
Cr1 F8 Cr8 124.88(10) . . ?
C1 O1 Cr1 133.7(2) . . ?
C1 O2 Cr2 131.3(3) . . ?
C9 O3 Cr1 128.8(3) . . ?
C9 O4 Cr2 135.0(3) . . ?
C17 O5 Cr2 133.3(2) . . ?
C17 O6 Cr3 129.2(2) . . ?
C22 O7 Cr2 128.7(2) . . ?
C22 O8 Cr3 134.9(2) . . ?
C27 O9 Cr3 135.2(3) . . ?
C27 O10 Cr4 131.1(3) . . ?
C32 O11 Cr3 130.7(3) . . ?
C32 O12 Cr4 136.2(2) . . ?
C37 O13 Cr4 133.5(2) . . ?
C37 O14 Cr5 134.7(3) . . ?
C45 O15 Cr4 133.0(2) . . ?
C45 O16 Cr5 133.6(2) . . ?
C50 O17 Cr5 135.8(3) . . ?
C50 O18 Cr6 134.1(3) . . ?
C58 O19 Cr5 133.8(3) . . ?
C58 O20 Cr6 135.1(3) . . ?
C66 O21 Cr6 134.7(3) . . ?
C66 O22 Cr7 134.7(3) . . ?
C74 O23 Cr6 135.5(3) . . ?
C74 O24 Cr7 133.7(3) . . ?
C82 O25 Cr7 133.4(2) . . ?
C82 O26 Cr8 134.7(2) . . ?
C90 O27 Cr7 135.0(2) . . ?
C90 O28 Cr8 132.7(2) . . ?
C98 O29 Cr8 134.2(2) . . ?
C98 O30 Cr1 132.8(2) . . ?
C103 O31 Cr8 131.1(2) . . ?
C103 O32 Cr1 130.4(2) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 O1 125.4(3) . . ?
O2 C1 C2 117.5(4) . . ?
C1 C2 C5 106.1(4) . . ?
C1 C2 C7 111.6(4) . . ?
C1 C2 C8 103.7(8) . . ?
C3 C2 C1 108.7(4) . . ?
C3 C2 C5 110.2(3) . . ?
C3 C2 C7 110.3(3) . . ?
C7 C2 C5 109.9(3) . . ?
C4 C2 C1 112.7(7) . . ?
C4 C2 C6 110.2(3) . . ?
C4 C2 C8 110.1(3) . . ?
C6 C2 C1 109.8(7) . . ?
C6 C2 C8 110.2(3) . . ?
O3 C9 C10 116.4(4) . . ?
O4 C9 O3 127.5(3) . . ?
O4 C9 C10 116.1(4) . . ?
C9 C10 C14 111.9(7) . . ?
C9 C10 C16 100.4(8) . . ?
C9 C10 C11 112.0(7) . . ?
C9 C10 C13 96.9(8) . . ?
C9 C10 C15 118.7(7) . . ?
C12 C10 C9 116.0(7) . . ?
C12 C10 C14 109.5(3) . . ?
C12 C10 C16 109.4(3) . . ?
C14 C10 C16 109.0(3) . . ?
C11 C10 C13 109.3(3) . . ?
C15 C10 C11 109.7(3) . . ?
C15 C10 C13 109.4(3) . . ?
O5 C17 C18 117.9(4) . . ?
O6 C17 O5 126.1(3) . . ?
O6 C17 C18 115.9(3) . . ?
C17 C18 C20 106.9(4) . . ?
C19 C18 C17 107.5(4) . . ?
C19 C18 C20 110.0(5) . . ?
C19 C18 C21 110.8(5) . . ?
C21 C18 C17 110.6(4) . . ?
C21 C18 C20 110.9(5) . . ?
O7 C22 C23 116.8(4) . . ?
O8 C22 O7 125.2(3) . . ?
O8 C22 C23 117.9(4) . . ?
C22 C23 C26 105.6(4) . . ?
C24 C23 C22 111.1(4) . . ?
C24 C23 C26 109.4(5) . . ?
C25 C23 C22 109.7(4) . . ?
C25 C23 C24 111.7(5) . . ?
C25 C23 C26 109.2(5) . . ?
O9 C27 O10 125.7(3) . . ?
O9 C27 C28 116.9(4) . . ?
O10 C27 C28 117.4(4) . . ?
C27 C28 C30 107.8(5) . . ?
C29 C28 C27 112.8(5) . . ?
C29 C28 C30 110.2(6) . . ?
C29 C28 C31 113.1(6) . . ?
C31 C28 C27 107.6(5) . . ?
C31 C28 C30 104.9(6) . . ?
O11 C32 C33 117.6(4) . . ?
O12 C32 O11 125.7(3) . . ?
O12 C32 C33 116.6(4) . . ?
C32 C33 C35 105.5(5) . . ?
C34 C33 C32 109.9(5) . . ?
C34 C33 C35 105.3(6) . . ?
C36 C33 C32 112.0(5) . . ?
C36 C33 C34 109.4(6) . . ?
C36 C33 C35 114.5(6) . . ?
O13 C37 O14 125.0(3) . . ?
O13 C37 C38 117.6(3) . . ?
O14 C37 C38 117.4(3) . . ?
C37 C38 C40 109.0(5) . . ?
C37 C38 C44 102.1(5) . . ?
C37 C38 C41 109.3(4) . . ?
C42 C38 C37 114.8(5) . . ?
C42 C38 C40 110.5(3) . . ?
C42 C38 C44 110.4(3) . . ?
C44 C38 C40 109.7(3) . . ?
C39 C38 C37 111.7(4) . . ?
C39 C38 C41 110.1(2) . . ?
C39 C38 C43 110.9(2) . . ?
C43 C38 C37 105.0(4) . . ?
C43 C38 C41 109.8(2) . . ?
O15 C45 O16 125.6(3) . . ?
O15 C45 C46 117.5(4) . . ?
O16 C45 C46 116.8(4) . . ?
C45 C46 C47 103.4(4) . . ?
C45 C46 C48 110.7(5) . . ?
C48 C46 C47 111.2(5) . . ?
C49 C46 C45 110.8(4) . . ?
C49 C46 C47 111.4(5) . . ?
C49 C46 C48 109.1(5) . . ?
O17 C50 O18 125.6(3) . . ?
O17 C50 C51 117.3(3) . . ?
O18 C50 C51 116.9(4) . . ?
C50 C51 C54 106.8(6) . . ?
C50 C51 C56 103.6(5) . . ?
C50 C51 C53 106.0(5) . . ?
C50 C51 C57 106.4(5) . . ?
C52 C51 C50 113.9(6) . . ?
C52 C51 C54 110.7(3) . . ?
C52 C51 C56 110.8(3) . . ?
C54 C51 C56 110.7(3) . . ?
C53 C51 C57 110.6(3) . . ?
C55 C51 C50 112.2(5) . . ?
C55 C51 C53 110.9(3) . . ?
C55 C51 C57 110.6(3) . . ?
O19 C58 C59 117.9(4) . . ?
O20 C58 O19 125.8(3) . . ?
O20 C58 C59 116.3(4) . . ?
C58 C59 C63 99.5(6) . . ?
C58 C59 C65 110.5(6) . . ?
C58 C59 C60 106.5(5) . . ?
C58 C59 C62 109.3(5) . . ?
C61 C59 C58 118.4(7) . . ?
C61 C59 C63 109.3(3) . . ?
C61 C59 C65 109.5(3) . . ?
C65 C59 C63 108.9(3) . . ?
C62 C59 C60 108.6(3) . . ?
C64 C59 C58 113.5(5) . . ?
C64 C59 C60 109.0(3) . . ?
C64 C59 C62 109.8(3) . . ?
O21 C66 O22 125.4(3) . . ?
O21 C66 C67 117.5(4) . . ?
O22 C66 C67 117.1(4) . . ?
C66 C67 C68 104.9(4) . . ?
C66 C67 C70 111.9(4) . . ?
C66 C67 C71 102.2(7) . . ?
C66 C67 C73 111.5(6) . . ?
C70 C67 C68 108.8(3) . . ?
C72 C67 C66 112.3(4) . . ?
C72 C67 C68 109.3(3) . . ?
C72 C67 C70 109.5(3) . . ?
C69 C67 C66 115.5(7) . . ?
C69 C67 C71 109.2(3) . . ?
C69 C67 C73 109.2(3) . . ?
C73 C67 C71 109.0(3) . . ?
O23 C74 O24 124.8(3) . . ?
O23 C74 C75 117.1(4) . . ?
O24 C74 C75 118.0(4) . . ?
C74 C75 C77 109.2(5) . . ?
C74 C75 C80 110.5(5) . . ?
C79 C75 C74 109.2(5) . . ?
C79 C75 C77 109.7(3) . . ?
C79 C75 C81 110.1(3) . . ?
C81 C75 C74 109.0(5) . . ?
C81 C75 C77 109.6(3) . . ?
C76 C75 C74 108.8(5) . . ?
C76 C75 C78 110.0(3) . . ?
C76 C75 C80 109.8(3) . . ?
C78 C75 C74 108.3(5) . . ?
C78 C75 C80 109.5(3) . . ?
O25 C82 C83 117.2(3) . . ?
O26 C82 O25 126.2(3) . . ?
O26 C82 C83 116.5(3) . . ?
C82 C83 C84 101.9(6) . . ?
C82 C83 C88 106.0(7) . . ?
C82 C83 C85 111.4(4) . . ?
C82 C83 C87 103.1(4) . . ?
C82 C83 C89 111.9(4) . . ?
C84 C83 C88 110.1(3) . . ?
C86 C83 C82 117.0(7) . . ?
C86 C83 C84 110.8(3) . . ?
C86 C83 C88 110.6(3) . . ?
C85 C83 C87 109.4(2) . . ?
C89 C83 C85 110.6(2) . . ?
C89 C83 C87 110.3(2) . . ?
O27 C90 O28 125.9(3) . . ?
O27 C90 C91 118.1(3) . . ?
O28 C90 C91 116.0(3) . . ?
C90 C91 C92 107.3(4) . . ?
C90 C91 C94 110.0(4) . . ?
C90 C91 C95 99.6(7) . . ?
C94 C91 C92 108.4(3) . . ?
C96 C91 C90 113.1(4) . . ?
C96 C91 C92 108.9(3) . . ?
C96 C91 C94 109.0(3) . . ?
C93 C91 C90 119.6(8) . . ?
C93 C91 C95 108.8(3) . . ?
C93 C91 C97 108.9(3) . . ?
C97 C91 C90 110.5(8) . . ?
C97 C91 C95 108.7(3) . . ?
O29 C98 O30 125.7(3) . . ?
O29 C98 C99 117.6(3) . . ?
O30 C98 C99 116.7(3) . . ?
C100 C99 C98 104.5(3) . . ?
C101 C99 C98 110.8(3) . . ?
C101 C99 C100 109.8(4) . . ?
C101 C99 C102 110.1(4) . . ?
C102 C99 C98 111.2(3) . . ?
C102 C99 C100 110.3(4) . . ?
O31 C103 C104 118.3(3) . . ?
O32 C103 O31 124.5(3) . . ?
O32 C103 C104 117.0(3) . . ?
C103 C104 C107 104.0(3) . . ?
C105 C104 C103 111.9(4) . . ?
C105 C104 C106 111.1(5) . . ?
C105 C104 C107 109.2(4) . . ?
C106 C104 C103 111.0(4) . . ?
C106 C104 C107 109.4(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 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.395
####################################################################### 
# 
# 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_lrepw157_4_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859946'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_lrepw157_4_200_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        181 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
# end Validation Reply Form
_audit_creation_date             2018-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_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         Cr8F8O32C80H144I
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                   34.7238(10)
_cell_length_b                   16.5752(5)
_cell_length_c                   44.522(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.178(4)
_cell_angle_gamma                90
_cell_volume                     23894.0(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18302
_cell_measurement_temperature    199.78(10)
_cell_measurement_theta_max      27.6220
_cell_measurement_theta_min      1.5680
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57328
_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    1.215
_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  0.0419
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_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       -54
_diffrn_reflns_number            68754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.556
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.78(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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    -69.00 -36.00   1.00    6.00    --   19.70  43.00-103.00   33
  2  ω    -66.00  78.00   1.00    6.00    --   19.70  60.00   0.00  144
  3  ω     82.00 108.00   1.00    6.00    --   19.70  60.00   0.00   26
  4  ω     -3.00  23.00   1.00    6.00    --   19.70  60.00 -90.00   26
  5  ω     76.00 102.00   1.00    6.00    --   19.70  60.00 -90.00   26
  6  ω     -7.00  88.00   1.00    6.00    --   19.70  43.00-103.00   95
;
_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      0.0087882000
_diffrn_orient_matrix_UB_12      -0.0274614000
_diffrn_orient_matrix_UB_13      -0.0079391000
_diffrn_orient_matrix_UB_21      0.0196007000
_diffrn_orient_matrix_UB_22      0.0051275000
_diffrn_orient_matrix_UB_23      0.0123926000
_diffrn_orient_matrix_UB_31      -0.0043602000
_diffrn_orient_matrix_UB_32      -0.0323924000
_diffrn_orient_matrix_UB_33      0.0086678000
_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                16002
_reflns_number_total             24279
_reflns_odcompleteness_completeness 84.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.07
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.088
_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     1500
_refine_ls_number_reflns         24279
_refine_ls_number_restraints     1728
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      0.999
_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)+(0.0781P)²+128.6543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C12 \\sim C13-C11 \\sim C12-C11
 with sigma of 0.004
 C10-C9 \\sim C10-C13 \\sim C10-C12 \\sim C10-C11
 with sigma of 0.002
 C17-C15 \\sim C17-C16 \\sim C15-C16
 with sigma of 0.004
 C14-C9 \\sim C14-C17 \\sim C14-C15 \\sim C14-C16
 with sigma of 0.002
 C78-C74 \\sim C78-C76 \\sim C74-C76 \\sim C75-C77 \\sim C75-C73 \\sim C77-C73
 with sigma of 0.006
 C72-C71 \\sim C72-C78 \\sim C72-C74 \\sim C72-C76 \\sim C72-C75 \\sim C72-C77
\\sim C72-C73
 with sigma of 0.003
 C45-C43 \\sim C45-C41 \\sim C43-C41 \\sim C46-C42 \\sim C46-C44 \\sim C42-C44
 with sigma of 0.004
 C40-C39 \\sim C40-C45 \\sim C40-C43 \\sim C40-C41 \\sim C40-C46 \\sim C40-C42
\\sim C40-C44
 with sigma of 0.002
 C51-C49 \\sim C51-C53 \\sim C49-C53 \\sim C54-C50 \\sim C54-C52 \\sim C50-C52
 with sigma of 0.004
 C48-C47 \\sim C48-C51 \\sim C48-C49 \\sim C48-C53 \\sim C48-C54 \\sim C48-C50
\\sim C48-C52
 with sigma of 0.002
 C67-C65 \\sim C67-C69 \\sim C65-C69 \\sim C70-C66 \\sim C70-C68 \\sim C66-C68
 with sigma of 0.004
 C64-C63 \\sim C64-C67 \\sim C64-C65 \\sim C64-C69 \\sim C64-C70 \\sim C64-C66
\\sim C64-C68
 with sigma of 0.002
 C85-C83 \\sim C85-C81 \\sim C83-C81 \\sim C82-C84 \\sim C82-C86 \\sim C84-C86
 with sigma of 0.004
 C80-C79 \\sim C80-C85 \\sim C80-C83 \\sim C80-C81 \\sim C80-C82 \\sim C80-C84
\\sim C80-C86
 with sigma of 0.002
 C7-C3 \\sim C7-C5 \\sim C3-C5 \\sim C8-C4 \\sim C8-C6 \\sim C4-C6
 with sigma of 0.004
 C2-C1 \\sim C2-C7 \\sim C2-C3 \\sim C2-C5 \\sim C2-C8 \\sim C2-C4 \\sim C2-C6
 with sigma of 0.002
 C91-C89 \\sim C91-C93 \\sim C89-C93 \\sim C92-C94 \\sim C92-C90 \\sim C94-C90
 with sigma of 0.004
 C88-C87 \\sim C88-C91 \\sim C88-C89 \\sim C88-C93 \\sim C88-C92 \\sim C88-C94
\\sim C88-C90
 with sigma of 0.002
 C27-C25 \\sim C27-C29 \\sim C25-C29 \\sim C26-C30 \\sim C26-C28 \\sim C30-C28
 with sigma of 0.004
 C24-C23 \\sim C24-C27 \\sim C24-C25 \\sim C24-C29 \\sim C24-C26 \\sim C24-C30
\\sim C24-C28
 with sigma of 0.002
 C33-C35 \\sim C33-C37 \\sim C35-C37 \\sim C38-C36 \\sim C38-C34 \\sim C36-C34
 with sigma of 0.004
 C32-C31 \\sim C32-C33 \\sim C32-C35 \\sim C32-C37 \\sim C32-C38 \\sim C32-C36
\\sim C32-C34
 with sigma of 0.002
 C106-C102 \\sim C106-C104 \\sim C102-C104 \\sim C105-C107 \\sim C105-C103
\\sim C107-C103
 with sigma of 0.004
 C101-C100 \\sim C101-C106 \\sim C101-C102 \\sim C101-C104 \\sim C101-C105
\\sim C101-C107 \\sim C101-
 C103
 with sigma of 0.002
 C61-C57 \\sim C61-C59 \\sim C57-C59 \\sim C62-C58 \\sim C62-C60 \\sim C58-C60
 with sigma of 0.004
 C56-C55 \\sim C56-C61 \\sim C56-C57 \\sim C56-C59 \\sim C56-C62 \\sim C56-C58
\\sim C56-C60
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C96 \\sim C97 \\sim C98 \\sim C99: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C32 \\sim C33 \\sim C35 \\sim C37 \\sim C34 \\sim C36 \\sim C38: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C13 \\sim C11 \\sim C15 \\sim C10 \\sim C14 \\sim C16 \\sim C12 \\sim C17:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C78 \\sim C77 \\sim C76 \\sim C75 \\sim C74 \\sim C73 \\sim C72: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C86 \\sim C85 \\sim C84 \\sim C83 \\sim C82 \\sim C81 \\sim C80: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C89 \\sim C88 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C7 \\sim C6 \\sim C5 \\sim C2 \\sim C4 \\sim C3 \\sim C8: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C70 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C64: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C53 \\sim C54 \\sim C49 \\sim C50 \\sim C48 \\sim C52 \\sim C51: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C41 \\sim C42 \\sim C45 \\sim C46 \\sim C40 \\sim C44 \\sim C43: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C104 \\sim C103 \\sim C102 \\sim C101 \\sim C107 \\sim C106 \\sim C105: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C29 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim C30: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C62 \\sim C61 \\sim C56 \\sim C60 \\sim C59 \\sim C57 \\sim C58: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C9, C10, C11, C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C72, C74, C76, C78, C73, C75, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C40, C41, C43, C45, C42, C44, C46
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C48, C49, C51, C53, C50, C52, C54
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C64, C65, C67, C69, C66, C68, C70
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C80, C81, C83, C85, C82, C84, C86
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C88, C89, C91, C93, C90, C92, C94
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C24, C25, C27, C29, C26, C28, C30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C96
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C32, C33, C35, C37, C34, C36, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C101, C102, C104, C106, C103, C105, C107
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C56, C57, C59, C61, C58, C60, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(1)
 Sof(C10)=Sof(C11)=Sof(H11S)=Sof(H11T)=Sof(H11U)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(2)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(2)
 Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C105)=Sof(H10M)=Sof(H10N)=
 Sof(H10O)=Sof(C107)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=1-FVAR(3)
 Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C104)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C106)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(3)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(4)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(4)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(5)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(5)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=1-FVAR(6)
 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(6)
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=1-FVAR(7)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(7)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-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)=FVAR(8)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(9)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(9)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=1-FVAR(10)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(10)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(11)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(11)
 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(12)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(12)
6.a Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,
 H11N,H11O), C117(H11P,H11Q,H11R), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,
 H7C), C11(H11S,H11T,H11U), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C53(H53A,
 H53B,H53C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C),
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C74(H74A,H74B,
 H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C85(H85A,H85B,H85C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C),
 C93(H93A,H93B,H93C), C104(H10D,H10E,H10F), C106(H10G,H10H,H10I), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,
 H62B,H62C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C),
 C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C82(H82A,H82B,
 H82C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C90(H90A,H90B,H90C), C92(H92A,
 H92B,H92C), C94(H94A,H94B,H94C), C103(H10J,H10K,H10L), C105(H10M,H10N,H10O),
 C107(H10P,H10Q,H10R)
6.b Idealised Me refined as rotating group:
 C102(H10A,H10B,H10C), C17(H17A,H17B,H17C)
;
_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 0.65936(2) 0.48556(4) 0.64215(2) 0.02825(17) Uani 1 1 d . . . . .
Cr2 Cr 0.69761(2) 0.61847(4) 0.60317(2) 0.02963(17) Uani 1 1 d . . . . .
Cr3 Cr 0.68836(2) 0.81878(4) 0.59070(2) 0.03139(17) Uani 1 1 d . . . . .
Cr4 Cr 0.61230(2) 0.95120(4) 0.58509(2) 0.03019(17) Uani 1 1 d . . . . .
Cr5 Cr 0.53032(2) 0.94760(4) 0.60936(2) 0.03424(18) Uani 1 1 d . . . . .
Cr6 Cr 0.48114(2) 0.80795(5) 0.63785(2) 0.03580(19) Uani 1 1 d . . . . .
Cr7 Cr 0.49827(2) 0.61212(5) 0.65934(2) 0.03419(18) Uani 1 1 d . . . . .
Cr8 Cr 0.57477(2) 0.48085(4) 0.66345(2) 0.02704(16) Uani 1 1 d . . . . .
F1 F 0.65378(7) 0.57626(14) 0.61441(6) 0.0293(5) Uani 1 1 d . . . . .
F2 F 0.68452(7) 0.72406(14) 0.61385(6) 0.0309(6) Uani 1 1 d . . . . .
F3 F 0.63239(7) 0.84443(14) 0.58413(6) 0.0298(5) Uani 1 1 d . . . . .
F4 F 0.58481(7) 0.91518(15) 0.61313(6) 0.0308(5) Uani 1 1 d . . . . .
F5 F 0.51453(7) 0.83895(14) 0.61394(6) 0.0313(6) Uani 1 1 d . . . . .
F6 F 0.51681(7) 0.71891(14) 0.65592(6) 0.0315(6) Uani 1 1 d . . . . .
F7 F 0.53990(7) 0.57123(15) 0.64521(6) 0.0313(6) Uani 1 1 d . . . . .
F8 F 0.62094(7) 0.53484(14) 0.65863(6) 0.0292(5) Uani 1 1 d . . . . .
O1 O 0.69695(10) 0.4289(2) 0.62575(9) 0.0433(8) Uani 1 1 d . . . . .
O2 O 0.71088(11) 0.5117(2) 0.59117(9) 0.0435(8) Uani 1 1 d . . . . .
O3 O 0.70555(10) 0.5383(2) 0.67583(8) 0.0443(9) Uani 1 1 d . . . . .
O4 O 0.73644(9) 0.6063(2) 0.64750(8) 0.0388(8) Uani 1 1 d . . . . .
O5 O 0.74399(10) 0.6586(2) 0.59256(8) 0.0405(8) Uani 1 1 d . . . . .
O6 O 0.74578(10) 0.7926(2) 0.59779(9) 0.0438(8) Uani 1 1 d . . . . .
O7 O 0.66018(10) 0.6317(2) 0.55856(7) 0.0388(8) Uani 1 1 d . . . . .
O8 O 0.66914(10) 0.7615(2) 0.54923(7) 0.0369(8) Uani 1 1 d . . . . .
O9 O 0.69537(10) 0.9146(2) 0.56748(9) 0.0436(8) Uani 1 1 d . . . . .
O10 O 0.63895(11) 0.9907(2) 0.55594(8) 0.0428(8) Uani 1 1 d . . . . .
O11 O 0.70806(10) 0.8801(2) 0.63095(8) 0.0414(8) Uani 1 1 d . . . . .
O12 O 0.66160(10) 0.9787(2) 0.62260(8) 0.0413(8) Uani 1 1 d . . . . .
O13 O 0.59438(11) 1.06212(19) 0.58633(9) 0.0431(8) Uani 1 1 d . . . . .
O14 O 0.54450(13) 1.0599(2) 0.60648(10) 0.0559(10) Uani 1 1 d . . . . .
O15 O 0.56410(9) 0.9221(2) 0.54745(7) 0.0382(8) Uani 1 1 d . . . . .
O16 O 0.51025(10) 0.9287(2) 0.56323(8) 0.0431(8) Uani 1 1 d . . . . .
O17 O 0.47595(12) 0.9892(2) 0.60440(10) 0.0564(10) Uani 1 1 d . . . . .
O18 O 0.44245(12) 0.8962(2) 0.62050(12) 0.0657(12) Uani 1 1 d . . . . .
O19 O 0.54923(12) 0.9623(2) 0.65605(9) 0.0521(10) Uani 1 1 d . . . . .
O20 O 0.51401(13) 0.8753(2) 0.67396(9) 0.0533(10) Uani 1 1 d . . . . .
O21 O 0.44641(13) 0.7800(2) 0.66254(11) 0.0617(11) Uani 1 1 d . . . . .
O22 O 0.45595(11) 0.6516(2) 0.67482(10) 0.0565(10) Uani 1 1 d . . . . .
O23 O 0.44594(10) 0.7430(2) 0.60162(9) 0.0520(10) Uani 1 1 d . . . . .
O24 O 0.45850(10) 0.6146(2) 0.61491(9) 0.0514(10) Uani 1 1 d . . . . .
O25 O 0.47778(11) 0.5038(2) 0.66229(11) 0.0573(11) Uani 1 1 d . . . . .
O26 O 0.52953(9) 0.41888(19) 0.66775(8) 0.0399(8) Uani 1 1 d . . . . .
O27 O 0.53651(11) 0.6084(2) 0.70411(8) 0.0437(8) Uani 1 1 d . . . . .
O28 O 0.58917(9) 0.5278(2) 0.70653(7) 0.0388(8) Uani 1 1 d . . . . .
O29 O 0.61024(9) 0.38966(19) 0.68425(8) 0.0361(7) Uani 1 1 d . . . . .
O30 O 0.66664(10) 0.3949(2) 0.67160(8) 0.0385(8) Uani 1 1 d . . . . .
O31 O 0.55757(9) 0.44175(18) 0.61905(7) 0.0332(7) Uani 1 1 d . . . . .
O32 O 0.61365(9) 0.43971(18) 0.60610(7) 0.0336(7) Uani 1 1 d . . . . .
C1 C 0.71062(14) 0.4440(3) 0.60365(13) 0.0413(12) Uani 1 1 d D . . . .
C2 C 0.72767(19) 0.3728(3) 0.59080(16) 0.0918(18) Uani 1 1 d D U . . .
C9 C 0.73363(15) 0.5815(4) 0.67301(13) 0.0535(14) Uani 1 1 d D U . . .
C18 C 0.76148(14) 0.7256(3) 0.59549(12) 0.0395(11) Uani 1 1 d . . . . .
C19 C 0.80518(17) 0.7287(4) 0.59552(16) 0.0579(16) Uani 1 1 d . . . . .
C20 C 0.83247(18) 0.7677(5) 0.6276(2) 0.089(3) Uani 1 1 d . . . . .
H20A H 0.860464 0.770697 0.628445 0.134 Uiso 1 1 calc R . . . .
H20B H 0.822542 0.821106 0.629032 0.134 Uiso 1 1 calc R . . . .
H20C H 0.831404 0.735716 0.645229 0.134 Uiso 1 1 calc R . . . .
C21 C 0.8052(3) 0.7831(5) 0.5675(2) 0.103(3) Uani 1 1 d . . . . .
H21A H 0.832624 0.785824 0.567127 0.155 Uiso 1 1 calc R . . . .
H21B H 0.786804 0.761075 0.547544 0.155 Uiso 1 1 calc R . . . .
H21C H 0.796167 0.836275 0.570422 0.155 Uiso 1 1 calc R . . . .
C22 C 0.8210(2) 0.6444(4) 0.5924(2) 0.090(3) Uani 1 1 d . . . . .
H22A H 0.848622 0.648097 0.592515 0.135 Uiso 1 1 calc R . . . .
H22B H 0.820914 0.611796 0.610226 0.135 Uiso 1 1 calc R . . . .
H22C H 0.803394 0.620338 0.572618 0.135 Uiso 1 1 calc R . . . .
C23 C 0.65662(14) 0.6913(3) 0.54022(10) 0.0359(11) Uani 1 1 d D . . . .
C24 C 0.63714(13) 0.6752(2) 0.50402(9) 0.0582(12) Uani 1 1 d D U . . .
C31 C 0.67294(15) 0.9733(3) 0.55394(12) 0.0410(12) Uani 1 1 d D . . . .
C32 C 0.68960(14) 1.0269(3) 0.53358(12) 0.0739(14) Uani 1 1 d D U . . .
C39 C 0.69529(14) 0.9449(3) 0.63823(10) 0.0375(11) Uani 1 1 d D . . . .
C40 C 0.72284(13) 0.9899(3) 0.66829(10) 0.0709(14) Uani 1 1 d D U . . .
C47 C 0.57156(16) 1.0950(3) 0.59889(12) 0.0422(12) Uani 1 1 d D . . . .
C48 C 0.57771(14) 1.1852(2) 0.60600(10) 0.0628(13) Uani 1 1 d D U . . .
C55 C 0.52724(14) 0.9091(3) 0.54382(10) 0.0353(11) Uani 1 1 d D . . . .
C56 C 0.50113(12) 0.8602(2) 0.51423(10) 0.0649(13) Uani 1 1 d D U . . .
C63 C 0.44549(15) 0.9632(3) 0.60933(12) 0.0426(12) Uani 1 1 d D . . . .
C64 C 0.40921(15) 1.0213(3) 0.60304(13) 0.0815(17) Uani 1 1 d D U . . .
C71 C 0.53946(16) 0.9312(3) 0.67776(11) 0.0424(12) Uani 1 1 d D . . . .
C72 C 0.55873(19) 0.9638(4) 0.71166(12) 0.0959(19) Uani 1 1 d D U . . .
C79 C 0.43995(14) 0.7183(3) 0.67519(12) 0.0408(12) Uani 1 1 d D . . . .
C80 C 0.41078(17) 0.7242(3) 0.69340(14) 0.0855(16) Uani 1 1 d D U . . .
C87 C 0.43940(13) 0.6697(3) 0.59627(11) 0.0393(12) Uani 1 1 d D . . . .
C88 C 0.40418(15) 0.6454(4) 0.56551(12) 0.0849(17) Uani 1 1 d D U . . .
C95 C 0.49316(14) 0.4345(3) 0.66522(12) 0.0394(12) Uani 1 1 d . . . . .
C96 C 0.4653(2) 0.3636(4) 0.6646(2) 0.0834(16) Uani 1 1 d . U . . .
C97 C 0.4896(2) 0.2950(5) 0.6844(2) 0.108(2) Uani 1 1 d . U . . .
H97A H 0.512129 0.282086 0.677585 0.162 Uiso 1 1 calc R . . . .
H97B H 0.500152 0.310103 0.706694 0.162 Uiso 1 1 calc R . . . .
H97C H 0.471968 0.248704 0.681512 0.162 Uiso 1 1 calc R . . . .
C98 C 0.4494(2) 0.3334(5) 0.6290(2) 0.0942(19) Uani 1 1 d . U . . .
H98A H 0.433489 0.375197 0.615074 0.141 Uiso 1 1 calc R . . . .
H98B H 0.472474 0.319737 0.622951 0.141 Uiso 1 1 calc R . . . .
H98C H 0.432349 0.286543 0.626993 0.141 Uiso 1 1 calc R . . . .
C99 C 0.4290(2) 0.3890(4) 0.6733(2) 0.0848(18) Uani 1 1 d . U . . .
H99A H 0.414965 0.433053 0.659698 0.127 Uiso 1 1 calc R . . . .
H99B H 0.410318 0.344417 0.670201 0.127 Uiso 1 1 calc R . . . .
H99C H 0.438502 0.405816 0.695382 0.127 Uiso 1 1 calc R . . . .
C100 C 0.57122(14) 0.5770(3) 0.71858(10) 0.0368(11) Uani 1 1 d D . . . .
C101 C 0.59388(15) 0.5982(3) 0.75388(10) 0.0786(15) Uani 1 1 d D U . . .
C108 C 0.64668(13) 0.3704(3) 0.68836(10) 0.0297(10) Uani 1 1 d . . . . .
C109 C 0.66952(14) 0.3152(3) 0.71665(11) 0.0383(11) Uani 1 1 d . . . . .
C110 C 0.6928(2) 0.3723(4) 0.74414(15) 0.081(2) Uani 1 1 d . . . . .
H11A H 0.673487 0.406101 0.749122 0.122 Uiso 1 1 calc R . . . .
H11B H 0.708429 0.341455 0.762826 0.122 Uiso 1 1 calc R . . . .
H11C H 0.711277 0.405377 0.737760 0.122 Uiso 1 1 calc R . . . .
C111 C 0.70009(17) 0.2616(4) 0.70868(14) 0.0578(16) Uani 1 1 d . . . . .
H11D H 0.714085 0.227447 0.726755 0.087 Uiso 1 1 calc R . . . .
H11E H 0.685564 0.228881 0.690270 0.087 Uiso 1 1 calc R . . . .
H11F H 0.719923 0.294632 0.703983 0.087 Uiso 1 1 calc R . . . .
C112 C 0.6389(2) 0.2633(4) 0.72577(16) 0.071(2) Uani 1 1 d . . . . .
H11G H 0.619781 0.297582 0.730758 0.107 Uiso 1 1 calc R . . . .
H11H H 0.624140 0.228777 0.708036 0.107 Uiso 1 1 calc R . . . .
H11I H 0.653723 0.230958 0.744234 0.107 Uiso 1 1 calc R . . . .
C113 C 0.57528(14) 0.4450(3) 0.59880(11) 0.0304(10) Uani 1 1 d . . . . .
C114 C 0.54869(17) 0.4620(3) 0.56383(12) 0.0459(13) Uani 1 1 d . . . . .
C115 C 0.5700(2) 0.4338(5) 0.54098(14) 0.082(2) Uani 1 1 d . . . . .
H11J H 0.596838 0.458105 0.547174 0.122 Uiso 1 1 calc R . . . .
H11K H 0.572768 0.376170 0.542101 0.122 Uiso 1 1 calc R . . . .
H11L H 0.553707 0.449508 0.519347 0.122 Uiso 1 1 calc R . . . .
C116 C 0.5063(2) 0.4248(4) 0.55467(16) 0.083(2) Uani 1 1 d . . . . .
H11M H 0.490508 0.436722 0.532527 0.124 Uiso 1 1 calc R . . . .
H11N H 0.508954 0.367369 0.557555 0.124 Uiso 1 1 calc R . . . .
H11O H 0.492586 0.446520 0.568102 0.124 Uiso 1 1 calc R . . . .
C117 C 0.5453(2) 0.5536(3) 0.56211(15) 0.0631(17) Uani 1 1 d . . . . .
H11P H 0.572432 0.576679 0.567981 0.095 Uiso 1 1 calc R . . . .
H11Q H 0.528865 0.569673 0.540568 0.095 Uiso 1 1 calc R . . . .
H11R H 0.532604 0.572322 0.576714 0.095 Uiso 1 1 calc R . . . .
C3 C 0.7660(3) 0.3983(6) 0.5843(3) 0.095(2) Uani 0.696(7) 1 d D U P A 1
H3A H 0.759458 0.443644 0.569860 0.143 Uiso 0.696(7) 1 calc R . P A 1
H3B H 0.787380 0.413208 0.604168 0.143 Uiso 0.696(7) 1 calc R . P A 1
H3C H 0.775343 0.354304 0.574655 0.143 Uiso 0.696(7) 1 calc R . P A 1
C5 C 0.6935(3) 0.3499(6) 0.5593(2) 0.100(2) Uani 0.696(7) 1 d D U P A 1
H5A H 0.669358 0.333837 0.563492 0.151 Uiso 0.696(7) 1 calc R . P A 1
H5B H 0.686931 0.395505 0.545003 0.151 Uiso 0.696(7) 1 calc R . P A 1
H5C H 0.702588 0.306007 0.549436 0.151 Uiso 0.696(7) 1 calc R . P A 1
C7 C 0.7377(3) 0.3009(5) 0.6136(2) 0.096(2) Uani 0.696(7) 1 d D U P A 1
H7A H 0.713451 0.285091 0.617664 0.144 Uiso 0.696(7) 1 calc R . P A 1
H7B H 0.747041 0.256743 0.604070 0.144 Uiso 0.696(7) 1 calc R . P A 1
H7C H 0.759078 0.315647 0.633583 0.144 Uiso 0.696(7) 1 calc R . P A 1
C10 C 0.7702(4) 0.6141(9) 0.7024(3) 0.118(3) Uani 0.348(7) 1 d D U P B 1
C11 C 0.8108(6) 0.5986(15) 0.6961(5) 0.119(3) Uani 0.348(7) 1 d D U P B 1
H11S H 0.833895 0.618314 0.714034 0.178 Uiso 0.348(7) 1 calc R . P B 1
H11T H 0.814043 0.541787 0.693618 0.178 Uiso 0.348(7) 1 calc R . P B 1
H11U H 0.809649 0.626259 0.676868 0.178 Uiso 0.348(7) 1 calc R . P B 1
C12 C 0.7721(7) 0.5715(14) 0.7341(4) 0.119(3) Uani 0.348(7) 1 d D U P B 1
H12A H 0.794883 0.592653 0.751815 0.179 Uiso 0.348(7) 1 calc R . P B 1
H12B H 0.746833 0.581150 0.737638 0.179 Uiso 0.348(7) 1 calc R . P B 1
H12C H 0.775743 0.514572 0.732241 0.179 Uiso 0.348(7) 1 calc R . P B 1
C13 C 0.7633(7) 0.7062(13) 0.7046(5) 0.119(3) Uani 0.348(7) 1 d D U P B 1
H13A H 0.785412 0.728419 0.722600 0.179 Uiso 0.348(7) 1 calc R . P B 1
H13B H 0.762674 0.731989 0.685134 0.179 Uiso 0.348(7) 1 calc R . P B 1
H13C H 0.737520 0.715230 0.707479 0.179 Uiso 0.348(7) 1 calc R . P B 1
C25 C 0.6639(4) 0.6150(7) 0.4942(3) 0.0631(19) Uani 0.57(2) 1 d D U P C 1
H25A H 0.651710 0.604839 0.471515 0.095 Uiso 0.57(2) 1 calc R . P C 1
H25B H 0.691067 0.637057 0.499239 0.095 Uiso 0.57(2) 1 calc R . P C 1
H25C H 0.665675 0.565465 0.505812 0.095 Uiso 0.57(2) 1 calc R . P C 1
C27 C 0.6334(4) 0.7544(5) 0.4855(3) 0.0613(19) Uani 0.57(2) 1 d D U P C 1
H27A H 0.616592 0.791558 0.491864 0.092 Uiso 0.57(2) 1 calc R . P C 1
H27B H 0.660412 0.777126 0.490233 0.092 Uiso 0.57(2) 1 calc R . P C 1
H27C H 0.620975 0.744109 0.462807 0.092 Uiso 0.57(2) 1 calc R . P C 1
C29 C 0.5943(2) 0.6397(9) 0.4977(3) 0.0651(19) Uani 0.57(2) 1 d D U P C 1
H29A H 0.577806 0.678004 0.503957 0.098 Uiso 0.57(2) 1 calc R . P C 1
H29B H 0.581177 0.627628 0.475207 0.098 Uiso 0.57(2) 1 calc R . P C 1
H29C H 0.596862 0.591079 0.510033 0.098 Uiso 0.57(2) 1 calc R . P C 1
C33 C 0.6740(7) 1.1117(7) 0.5362(6) 0.078(2) Uani 0.235(9) 1 d D U P D 1
H33A H 0.685001 1.128984 0.558313 0.117 Uiso 0.235(9) 1 calc R . P D 1
H33B H 0.682885 1.148179 0.523272 0.117 Uiso 0.235(9) 1 calc R . P D 1
H33C H 0.644410 1.111374 0.528836 0.117 Uiso 0.235(9) 1 calc R . P D 1
C35 C 0.6724(7) 0.9986(14) 0.4986(2) 0.079(2) Uani 0.235(9) 1 d D U P D 1
H35A H 0.682936 1.032367 0.485840 0.118 Uiso 0.235(9) 1 calc R . P D 1
H35B H 0.680757 0.943782 0.497460 0.118 Uiso 0.235(9) 1 calc R . P D 1
H35C H 0.642840 1.001676 0.490637 0.118 Uiso 0.235(9) 1 calc R . P D 1
C37 C 0.7367(2) 1.0260(15) 0.5462(6) 0.077(2) Uani 0.235(9) 1 d D U P D 1
H37A H 0.747174 1.043919 0.568202 0.116 Uiso 0.235(9) 1 calc R . P D 1
H37B H 0.746198 0.972088 0.545033 0.116 Uiso 0.235(9) 1 calc R . P D 1
H37C H 0.746386 1.061280 0.533372 0.116 Uiso 0.235(9) 1 calc R . P D 1
C41 C 0.7346(3) 1.0697(5) 0.6566(2) 0.078(2) Uani 0.700(12) 1 d D U P E 1
H41A H 0.710013 1.098820 0.644475 0.116 Uiso 0.700(12) 1 calc R . P E 1
H41B H 0.750875 1.101360 0.674852 0.116 Uiso 0.700(12) 1 calc R . P E 1
H41C H 0.750357 1.058993 0.643228 0.116 Uiso 0.700(12) 1 calc R . P E 1
C43 C 0.7617(2) 0.9430(5) 0.68767(19) 0.0762(19) Uani 0.700(12) 1 d D U P E 1
H43A H 0.777769 0.973921 0.706179 0.114 Uiso 0.700(12) 1 calc R . P E 1
H43B H 0.754039 0.892557 0.694550 0.114 Uiso 0.700(12) 1 calc R . P E 1
H43C H 0.777764 0.932860 0.674458 0.114 Uiso 0.700(12) 1 calc R . P E 1
C45 C 0.6972(2) 1.0070(6) 0.68919(19) 0.0720(19) Uani 0.700(12) 1 d D U P E 1
H45A H 0.672804 1.036556 0.676850 0.108 Uiso 0.700(12) 1 calc R . P E 1
H45B H 0.689386 0.956972 0.696239 0.108 Uiso 0.700(12) 1 calc R . P E 1
H45C H 0.713238 1.038330 0.707601 0.108 Uiso 0.700(12) 1 calc R . P E 1
C49 C 0.5393(2) 1.2239(5) 0.6088(2) 0.0656(17) Uani 0.660(9) 1 d D U P F 1
H49A H 0.516782 1.219858 0.588522 0.098 Uiso 0.660(9) 1 calc R . P F 1
H49B H 0.532217 1.196483 0.625090 0.098 Uiso 0.660(9) 1 calc R . P F 1
H49C H 0.544769 1.279660 0.614570 0.098 Uiso 0.660(9) 1 calc R . P F 1
C51 C 0.5886(3) 1.2267(5) 0.57949(19) 0.0624(17) Uani 0.660(9) 1 d D U P F 1
H51A H 0.612819 1.202026 0.577878 0.094 Uiso 0.660(9) 1 calc R . P F 1
H51B H 0.566007 1.221402 0.559324 0.094 Uiso 0.660(9) 1 calc R . P F 1
H51C H 0.593937 1.282870 0.584617 0.094 Uiso 0.660(9) 1 calc R . P F 1
C53 C 0.6141(3) 1.1907(5) 0.63795(17) 0.0734(18) Uani 0.660(9) 1 d D U P F 1
H53A H 0.637934 1.166055 0.635751 0.110 Uiso 0.660(9) 1 calc R . P F 1
H53B H 0.619849 1.246321 0.643842 0.110 Uiso 0.660(9) 1 calc R . P F 1
H53C H 0.607297 1.163144 0.654362 0.110 Uiso 0.660(9) 1 calc R . P F 1
C57 C 0.4564(2) 0.8904(10) 0.5037(3) 0.0678(19) Uani 0.62(3) 1 d D U P G 1
H57A H 0.439475 0.860501 0.485137 0.102 Uiso 0.62(3) 1 calc R . P G 1
H57B H 0.446347 0.882832 0.520922 0.102 Uiso 0.62(3) 1 calc R . P G 1
H57C H 0.455469 0.946643 0.498364 0.102 Uiso 0.62(3) 1 calc R . P G 1
C59 C 0.5040(5) 0.7722(4) 0.5255(3) 0.0679(19) Uani 0.62(3) 1 d D U P G 1
H59A H 0.488147 0.738555 0.507804 0.102 Uiso 0.62(3) 1 calc R . P G 1
H59B H 0.532390 0.755190 0.533162 0.102 Uiso 0.62(3) 1 calc R . P G 1
H59C H 0.493434 0.767706 0.542569 0.102 Uiso 0.62(3) 1 calc R . P G 1
C61 C 0.5175(4) 0.8689(10) 0.4867(2) 0.0676(18) Uani 0.62(3) 1 d D U P G 1
H61A H 0.500615 0.837746 0.468511 0.101 Uiso 0.62(3) 1 calc R . P G 1
H61B H 0.516645 0.924639 0.480607 0.101 Uiso 0.62(3) 1 calc R . P G 1
H61C H 0.545450 0.849784 0.493658 0.101 Uiso 0.62(3) 1 calc R . P G 1
C65 C 0.4063(4) 1.0411(9) 0.6357(2) 0.086(2) Uani 0.542(13) 1 d D U P H 1
H65A H 0.403336 0.992090 0.646137 0.130 Uiso 0.542(13) 1 calc R . P H 1
H65B H 0.430950 1.068601 0.648900 0.130 Uiso 0.542(13) 1 calc R . P H 1
H65C H 0.382798 1.075158 0.632581 0.130 Uiso 0.542(13) 1 calc R . P H 1
C67 C 0.3712(3) 0.9737(7) 0.5822(3) 0.086(2) Uani 0.542(13) 1 d D U P H 1
H67A H 0.368738 0.925567 0.593363 0.129 Uiso 0.542(13) 1 calc R . P H 1
H67B H 0.346943 1.006258 0.577940 0.129 Uiso 0.542(13) 1 calc R . P H 1
H67C H 0.374089 0.959416 0.562223 0.129 Uiso 0.542(13) 1 calc R . P H 1
C69 C 0.4140(4) 1.0984(6) 0.5859(3) 0.085(2) Uani 0.542(13) 1 d D U P H 1
H69A H 0.390482 1.132666 0.582517 0.128 Uiso 0.542(13) 1 calc R . P H 1
H69B H 0.438633 1.126147 0.598858 0.128 Uiso 0.542(13) 1 calc R . P H 1
H69C H 0.415761 1.084845 0.565455 0.128 Uiso 0.542(13) 1 calc R . P H 1
C74 C 0.5507(7) 0.9235(14) 0.7393(4) 0.099(2) Uani 0.279(7) 1 d D U P I 1
H74A H 0.521537 0.914806 0.733456 0.149 Uiso 0.279(7) 1 calc R . P I 1
H74B H 0.564795 0.872578 0.743912 0.149 Uiso 0.279(7) 1 calc R . P I 1
H74C H 0.560555 0.957401 0.757985 0.149 Uiso 0.279(7) 1 calc R . P I 1
C76 C 0.5376(7) 1.0454(8) 0.7057(5) 0.098(2) Uani 0.279(7) 1 d D U P I 1
H76A H 0.542464 1.071818 0.688219 0.147 Uiso 0.279(7) 1 calc R . P I 1
H76B H 0.508467 1.038255 0.700374 0.147 Uiso 0.279(7) 1 calc R . P I 1
H76C H 0.548568 1.077829 0.724798 0.147 Uiso 0.279(7) 1 calc R . P I 1
C78 C 0.6047(3) 0.9771(15) 0.7211(5) 0.100(2) Uani 0.279(7) 1 d D U P I 1
H78A H 0.610095 1.002716 0.703723 0.150 Uiso 0.279(7) 1 calc R . P I 1
H78B H 0.614468 1.010912 0.739890 0.150 Uiso 0.279(7) 1 calc R . P I 1
H78C H 0.618708 0.926089 0.725817 0.150 Uiso 0.279(7) 1 calc R . P I 1
C81 C 0.4382(3) 0.7425(6) 0.7278(2) 0.093(2) Uani 0.697(6) 1 d D U P J 1
H81A H 0.458135 0.700042 0.735751 0.139 Uiso 0.697(6) 1 calc R . P J 1
H81B H 0.452292 0.792705 0.728476 0.139 Uiso 0.697(6) 1 calc R . P J 1
H81C H 0.421654 0.746311 0.740939 0.139 Uiso 0.697(6) 1 calc R . P J 1
C83 C 0.3887(3) 0.6452(5) 0.6926(2) 0.0894(19) Uani 0.697(6) 1 d D U P J 1
H83A H 0.408599 0.602745 0.700511 0.134 Uiso 0.697(6) 1 calc R . P J 1
H83B H 0.372268 0.649206 0.705846 0.134 Uiso 0.697(6) 1 calc R . P J 1
H83C H 0.371094 0.633358 0.670813 0.134 Uiso 0.697(6) 1 calc R . P J 1
C85 C 0.3795(3) 0.7911(5) 0.6809(2) 0.0898(19) Uani 0.697(6) 1 d D U P J 1
H85A H 0.361707 0.792463 0.693155 0.135 Uiso 0.697(6) 1 calc R . P J 1
H85B H 0.393546 0.841776 0.682979 0.135 Uiso 0.697(6) 1 calc R . P J 1
H85C H 0.363268 0.781403 0.658643 0.135 Uiso 0.697(6) 1 calc R . P J 1
C89 C 0.3900(4) 0.5602(6) 0.5693(3) 0.091(2) Uani 0.495(7) 1 d D U P K 1
H89A H 0.380583 0.558746 0.587069 0.137 Uiso 0.495(7) 1 calc R . P K 1
H89B H 0.367892 0.544697 0.549918 0.137 Uiso 0.495(7) 1 calc R . P K 1
H89C H 0.412688 0.523370 0.573285 0.137 Uiso 0.495(7) 1 calc R . P K 1
C91 C 0.4192(4) 0.6477(9) 0.5373(2) 0.090(2) Uani 0.495(7) 1 d D U P K 1
H91A H 0.441818 0.610852 0.541286 0.135 Uiso 0.495(7) 1 calc R . P K 1
H91B H 0.397035 0.632301 0.517927 0.135 Uiso 0.495(7) 1 calc R . P K 1
H91C H 0.428117 0.701325 0.534963 0.135 Uiso 0.495(7) 1 calc R . P K 1
C93 C 0.3682(3) 0.7037(7) 0.5594(3) 0.092(2) Uani 0.495(7) 1 d D U P K 1
H93A H 0.358873 0.702107 0.577177 0.137 Uiso 0.495(7) 1 calc R . P K 1
H93B H 0.377114 0.757441 0.557029 0.137 Uiso 0.495(7) 1 calc R . P K 1
H93C H 0.346032 0.688417 0.539993 0.137 Uiso 0.495(7) 1 calc R . P K 1
C102 C 0.6333(2) 0.6421(5) 0.75597(19) 0.0868(18) Uani 0.829(7) 1 d D U P L 1
H10A H 0.650083 0.607173 0.748614 0.130 Uiso 0.829(7) 1 calc GR . P L 1
H10B H 0.648282 0.657407 0.777912 0.130 Uiso 0.829(7) 1 calc GR . P L 1
H10C H 0.626336 0.689568 0.742716 0.130 Uiso 0.829(7) 1 calc GR . P L 1
C104 C 0.6052(3) 0.5212(4) 0.77386(18) 0.0853(18) Uani 0.829(7) 1 d D U P L 1
H10D H 0.621459 0.487099 0.765611 0.128 Uiso 0.829(7) 1 calc R . P L 1
H10E H 0.620870 0.534632 0.795883 0.128 Uiso 0.829(7) 1 calc R . P L 1
H10F H 0.580473 0.493314 0.772664 0.128 Uiso 0.829(7) 1 calc R . P L 1
C106 C 0.5681(2) 0.6521(5) 0.76702(18) 0.0813(18) Uani 0.829(7) 1 d D U P L 1
H10G H 0.583451 0.664028 0.789253 0.122 Uiso 0.829(7) 1 calc R . P L 1
H10H H 0.561722 0.701421 0.754911 0.122 Uiso 0.829(7) 1 calc R . P L 1
H10I H 0.542975 0.624860 0.765171 0.122 Uiso 0.829(7) 1 calc R . P L 1
C4 C 0.7266(7) 0.3870(12) 0.5567(3) 0.096(2) Uani 0.304(7) 1 d D U P A 2
H4A H 0.739589 0.437570 0.555830 0.144 Uiso 0.304(7) 1 calc R . P A 2
H4B H 0.741066 0.344180 0.550783 0.144 Uiso 0.304(7) 1 calc R . P A 2
H4C H 0.698427 0.388115 0.542049 0.144 Uiso 0.304(7) 1 calc R . P A 2
C6 C 0.7071(6) 0.2926(7) 0.5924(5) 0.097(2) Uani 0.304(7) 1 d D U P A 2
H6A H 0.707846 0.283924 0.613900 0.146 Uiso 0.304(7) 1 calc R . P A 2
H6B H 0.678914 0.293665 0.577749 0.146 Uiso 0.304(7) 1 calc R . P A 2
H6C H 0.721553 0.249729 0.586483 0.146 Uiso 0.304(7) 1 calc R . P A 2
C8 C 0.7723(3) 0.3717(12) 0.6142(4) 0.096(2) Uani 0.304(7) 1 d D U P A 2
H8A H 0.785180 0.422291 0.613125 0.144 Uiso 0.304(7) 1 calc R . P A 2
H8B H 0.772886 0.363238 0.635671 0.144 Uiso 0.304(7) 1 calc R . P A 2
H8C H 0.786929 0.328792 0.608466 0.144 Uiso 0.304(7) 1 calc R . P A 2
C14 C 0.7677(2) 0.6035(5) 0.70526(19) 0.117(3) Uani 0.652(7) 1 d D U P B 2
C15 C 0.7983(3) 0.6648(8) 0.7004(3) 0.118(3) Uani 0.652(7) 1 d D U P B 2
H15A H 0.819152 0.677451 0.720812 0.177 Uiso 0.652(7) 1 calc R . P B 2
H15B H 0.810951 0.642055 0.686398 0.177 Uiso 0.652(7) 1 calc R . P B 2
H15C H 0.783698 0.713109 0.690852 0.177 Uiso 0.652(7) 1 calc R . P B 2
C16 C 0.7899(3) 0.5238(7) 0.7189(3) 0.121(3) Uani 0.652(7) 1 d D U P B 2
H16A H 0.770458 0.486268 0.721794 0.181 Uiso 0.652(7) 1 calc R . P B 2
H16B H 0.801511 0.501541 0.704134 0.181 Uiso 0.652(7) 1 calc R . P B 2
H16C H 0.811539 0.533763 0.739251 0.181 Uiso 0.652(7) 1 calc R . P B 2
C17 C 0.7471(4) 0.6383(8) 0.7278(3) 0.120(3) Uani 0.652(7) 1 d D U P B 2
H17A H 0.727894 0.679667 0.716712 0.181 Uiso 0.652(7) 1 calc GR . P B 2
H17B H 0.767896 0.660904 0.746550 0.181 Uiso 0.652(7) 1 calc GR . P B 2
H17C H 0.732790 0.596107 0.734197 0.181 Uiso 0.652(7) 1 calc GR . P B 2
C26 C 0.6747(3) 0.6456(11) 0.4969(3) 0.0619(19) Uani 0.43(2) 1 d D U P C 2
H26A H 0.685535 0.597800 0.509180 0.093 Uiso 0.43(2) 1 calc R . P C 2
H26B H 0.666607 0.633746 0.474329 0.093 Uiso 0.43(2) 1 calc R . P C 2
H26C H 0.695542 0.686854 0.502635 0.093 Uiso 0.43(2) 1 calc R . P C 2
C28 C 0.6194(5) 0.7515(6) 0.4846(3) 0.062(2) Uani 0.43(2) 1 d D U P C 2
H28A H 0.607591 0.738259 0.462145 0.093 Uiso 0.43(2) 1 calc R . P C 2
H28B H 0.598453 0.773691 0.491534 0.093 Uiso 0.43(2) 1 calc R . P C 2
H28C H 0.641073 0.790359 0.488032 0.093 Uiso 0.43(2) 1 calc R . P C 2
C30 C 0.6043(4) 0.6090(8) 0.4961(3) 0.065(2) Uani 0.43(2) 1 d D U P C 2
H30A H 0.615829 0.561548 0.508467 0.097 Uiso 0.43(2) 1 calc R . P C 2
H30B H 0.581269 0.627398 0.501402 0.097 Uiso 0.43(2) 1 calc R . P C 2
H30C H 0.595100 0.596461 0.473581 0.097 Uiso 0.43(2) 1 calc R . P C 2
C34 C 0.6587(2) 1.0925(5) 0.5164(2) 0.0783(18) Uani 0.765(9) 1 d D U P D 2
H34A H 0.633736 1.068024 0.502133 0.117 Uiso 0.765(9) 1 calc R . P D 2
H34B H 0.652667 1.124986 0.531974 0.117 Uiso 0.765(9) 1 calc R . P D 2
H34C H 0.670284 1.125926 0.504142 0.117 Uiso 0.765(9) 1 calc R . P D 2
C36 C 0.6985(3) 0.9733(5) 0.50900(19) 0.0785(17) Uani 0.765(9) 1 d D U P D 2
H36A H 0.717951 0.932221 0.520041 0.118 Uiso 0.765(9) 1 calc R . P D 2
H36B H 0.673319 0.948507 0.495238 0.118 Uiso 0.765(9) 1 calc R . P D 2
H36C H 0.709827 1.005415 0.496249 0.118 Uiso 0.765(9) 1 calc R . P D 2
C38 C 0.7296(2) 1.0646(5) 0.55634(19) 0.0829(19) Uani 0.765(9) 1 d D U P D 2
H38A H 0.748690 1.022705 0.567002 0.124 Uiso 0.765(9) 1 calc R . P D 2
H38B H 0.741370 1.097900 0.544256 0.124 Uiso 0.765(9) 1 calc R . P D 2
H38C H 0.723753 1.096960 0.572088 0.124 Uiso 0.765(9) 1 calc R . P D 2
C42 C 0.7540(5) 1.0369(12) 0.6581(4) 0.0757(19) Uani 0.300(12) 1 d D U P E 2
H42A H 0.766619 1.001326 0.647356 0.114 Uiso 0.300(12) 1 calc R . P E 2
H42B H 0.740121 1.079781 0.643811 0.114 Uiso 0.300(12) 1 calc R . P E 2
H42C H 0.774931 1.059251 0.676869 0.114 Uiso 0.300(12) 1 calc R . P E 2
C44 C 0.7450(6) 0.9216(8) 0.6911(4) 0.073(2) Uani 0.300(12) 1 d D U P E 2
H44A H 0.757685 0.886105 0.680292 0.109 Uiso 0.300(12) 1 calc R . P E 2
H44B H 0.765895 0.943837 0.709849 0.109 Uiso 0.300(12) 1 calc R . P E 2
H44C H 0.725464 0.891881 0.697407 0.109 Uiso 0.300(12) 1 calc R . P E 2
C46 C 0.7027(5) 1.0464(11) 0.6855(4) 0.073(2) Uani 0.300(12) 1 d D U P E 2
H46A H 0.683137 1.016694 0.691821 0.109 Uiso 0.300(12) 1 calc R . P E 2
H46B H 0.723552 1.068701 0.704233 0.109 Uiso 0.300(12) 1 calc R . P E 2
H46C H 0.688742 1.089231 0.671175 0.109 Uiso 0.300(12) 1 calc R . P E 2
C50 C 0.5359(3) 1.2267(8) 0.5906(4) 0.065(2) Uani 0.340(9) 1 d D U P F 2
H50A H 0.515765 1.199867 0.597211 0.097 Uiso 0.340(9) 1 calc R . P F 2
H50B H 0.538183 1.282066 0.597400 0.097 Uiso 0.340(9) 1 calc R . P F 2
H50C H 0.527505 1.224355 0.567598 0.097 Uiso 0.340(9) 1 calc R . P F 2
C52 C 0.6101(4) 1.2271(9) 0.5958(4) 0.0674(18) Uani 0.340(9) 1 d D U P F 2
H52A H 0.611394 1.283205 0.601389 0.101 Uiso 0.340(9) 1 calc R . P F 2
H52B H 0.636602 1.202612 0.606622 0.101 Uiso 0.340(9) 1 calc R . P F 2
H52C H 0.602805 1.221816 0.572921 0.101 Uiso 0.340(9) 1 calc R . P F 2
C54 C 0.5907(5) 1.1866(9) 0.64264(15) 0.0677(18) Uani 0.340(9) 1 d D U P F 2
H54A H 0.570143 1.160093 0.648789 0.102 Uiso 0.340(9) 1 calc R . P F 2
H54B H 0.616674 1.159154 0.652174 0.102 Uiso 0.340(9) 1 calc R . P F 2
H54C H 0.593625 1.241518 0.649993 0.102 Uiso 0.340(9) 1 calc R . P F 2
C58 C 0.45439(19) 0.8605(17) 0.5067(4) 0.0685(19) Uani 0.38(3) 1 d D U P G 2
H58A H 0.440924 0.828325 0.487838 0.103 Uiso 0.38(3) 1 calc R . P G 2
H58B H 0.448764 0.838400 0.524590 0.103 Uiso 0.38(3) 1 calc R . P G 2
H58C H 0.444240 0.914804 0.502824 0.103 Uiso 0.38(3) 1 calc R . P G 2
C60 C 0.5190(8) 0.7754(6) 0.5240(4) 0.067(2) Uani 0.38(3) 1 d D U P G 2
H60A H 0.504970 0.737867 0.507177 0.101 Uiso 0.38(3) 1 calc R . P G 2
H60B H 0.547895 0.775630 0.527496 0.101 Uiso 0.38(3) 1 calc R . P G 2
H60C H 0.515145 0.759590 0.543505 0.101 Uiso 0.38(3) 1 calc R . P G 2
C62 C 0.5109(6) 0.8906(14) 0.4852(3) 0.0666(19) Uani 0.38(3) 1 d D U P G 2
H62A H 0.494845 0.860787 0.466353 0.100 Uiso 0.38(3) 1 calc R . P G 2
H62B H 0.504132 0.946865 0.481903 0.100 Uiso 0.38(3) 1 calc R . P G 2
H62C H 0.539727 0.883157 0.489250 0.100 Uiso 0.38(3) 1 calc R . P G 2
C66 C 0.3686(3) 0.9787(8) 0.5989(4) 0.085(2) Uani 0.458(13) 1 d D U P H 2
H66A H 0.347024 1.018110 0.595065 0.128 Uiso 0.458(13) 1 calc R . P H 2
H66B H 0.361607 0.942301 0.580986 0.128 Uiso 0.458(13) 1 calc R . P H 2
H66C H 0.371493 0.949048 0.618149 0.128 Uiso 0.458(13) 1 calc R . P H 2
C68 C 0.4053(5) 1.0694(9) 0.5728(3) 0.085(2) Uani 0.458(13) 1 d D U P H 2
H68A H 0.431079 1.095660 0.575752 0.128 Uiso 0.458(13) 1 calc R . P H 2
H68B H 0.398475 1.033479 0.554662 0.128 Uiso 0.458(13) 1 calc R . P H 2
H68C H 0.383972 1.109144 0.568880 0.128 Uiso 0.458(13) 1 calc R . P H 2
C70 C 0.4223(5) 1.0763(8) 0.6326(3) 0.087(2) Uani 0.458(13) 1 d D U P H 2
H70A H 0.447821 1.102481 0.634803 0.131 Uiso 0.458(13) 1 calc R . P H 2
H70B H 0.401319 1.116269 0.630055 0.131 Uiso 0.458(13) 1 calc R . P H 2
H70C H 0.425899 1.044726 0.651503 0.131 Uiso 0.458(13) 1 calc R . P H 2
C73 C 0.5817(3) 0.8957(6) 0.7335(2) 0.102(2) Uani 0.721(7) 1 d D U P I 2
H73A H 0.563039 0.851909 0.732071 0.153 Uiso 0.721(7) 1 calc R . P I 2
H73B H 0.603719 0.877341 0.726952 0.153 Uiso 0.721(7) 1 calc R . P I 2
H73C H 0.593001 0.914633 0.755338 0.153 Uiso 0.721(7) 1 calc R . P I 2
C75 C 0.5251(3) 0.9926(7) 0.7231(2) 0.097(2) Uani 0.721(7) 1 d D U P I 2
H75A H 0.505959 0.949462 0.721382 0.146 Uiso 0.721(7) 1 calc R . P I 2
H75B H 0.537140 1.009500 0.745202 0.146 Uiso 0.721(7) 1 calc R . P I 2
H75C H 0.510781 1.037236 0.710104 0.146 Uiso 0.721(7) 1 calc R . P I 2
C77 C 0.5888(3) 1.0317(6) 0.7144(2) 0.100(2) Uani 0.721(7) 1 d D U P I 2
H77A H 0.610196 1.013371 0.707116 0.150 Uiso 0.721(7) 1 calc R . P I 2
H77B H 0.574550 1.076324 0.701374 0.150 Uiso 0.721(7) 1 calc R . P I 2
H77C H 0.600909 1.048587 0.736473 0.150 Uiso 0.721(7) 1 calc R . P I 2
C82 C 0.4196(6) 0.6685(9) 0.7220(3) 0.090(2) Uani 0.303(6) 1 d D U P J 2
H82A H 0.399395 0.677002 0.731763 0.134 Uiso 0.303(6) 1 calc R . P J 2
H82B H 0.418284 0.613469 0.714912 0.134 Uiso 0.303(6) 1 calc R . P J 2
H82C H 0.446630 0.679517 0.737399 0.134 Uiso 0.303(6) 1 calc R . P J 2
C84 C 0.3702(4) 0.7007(12) 0.6676(4) 0.091(2) Uani 0.303(6) 1 d D U P J 2
H84A H 0.364539 0.735987 0.649424 0.136 Uiso 0.303(6) 1 calc R . P J 2
H84B H 0.371851 0.646047 0.660992 0.136 Uiso 0.303(6) 1 calc R . P J 2
H84C H 0.348422 0.705004 0.676018 0.136 Uiso 0.303(6) 1 calc R . P J 2
C86 C 0.4078(6) 0.8101(6) 0.7039(4) 0.089(2) Uani 0.303(6) 1 d D U P J 2
H86A H 0.402214 0.845549 0.685733 0.134 Uiso 0.303(6) 1 calc R . P J 2
H86B H 0.385871 0.813963 0.712117 0.134 Uiso 0.303(6) 1 calc R . P J 2
H86C H 0.433421 0.825161 0.720356 0.134 Uiso 0.303(6) 1 calc R . P J 2
C90 C 0.4203(3) 0.5843(7) 0.5473(3) 0.091(2) Uani 0.505(7) 1 d D U P K 2
H90A H 0.441769 0.608665 0.541541 0.136 Uiso 0.505(7) 1 calc R . P K 2
H90B H 0.431206 0.538270 0.560790 0.136 Uiso 0.505(7) 1 calc R . P K 2
H90C H 0.398178 0.567607 0.528169 0.136 Uiso 0.505(7) 1 calc R . P K 2
C92 C 0.3870(4) 0.7186(6) 0.5441(3) 0.091(2) Uani 0.505(7) 1 d D U P K 2
H92A H 0.408497 0.742700 0.538299 0.137 Uiso 0.505(7) 1 calc R . P K 2
H92B H 0.364817 0.701988 0.524977 0.137 Uiso 0.505(7) 1 calc R . P K 2
H92C H 0.376966 0.757226 0.555583 0.137 Uiso 0.505(7) 1 calc R . P K 2
C94 C 0.3701(3) 0.6071(8) 0.5747(3) 0.090(2) Uani 0.505(7) 1 d D U P K 2
H94A H 0.360054 0.645725 0.586202 0.136 Uiso 0.505(7) 1 calc R . P K 2
H94B H 0.347948 0.590398 0.555624 0.136 Uiso 0.505(7) 1 calc R . P K 2
H94C H 0.380976 0.561062 0.588245 0.136 Uiso 0.505(7) 1 calc R . P K 2
C103 C 0.6389(3) 0.5729(17) 0.7693(7) 0.084(2) Uani 0.171(7) 1 d D U P L 2
H10J H 0.649580 0.589655 0.791389 0.126 Uiso 0.171(7) 1 calc R . P L 2
H10K H 0.640976 0.515271 0.768137 0.126 Uiso 0.171(7) 1 calc R . P L 2
H10L H 0.654690 0.597746 0.757944 0.126 Uiso 0.171(7) 1 calc R . P L 2
C105 C 0.5684(7) 0.5538(16) 0.7703(6) 0.082(2) Uani 0.171(7) 1 d D U P L 2
H10M H 0.540008 0.569696 0.760613 0.124 Uiso 0.171(7) 1 calc R . P L 2
H10N H 0.570726 0.496699 0.767767 0.124 Uiso 0.171(7) 1 calc R . P L 2
H10O H 0.578520 0.567101 0.792783 0.124 Uiso 0.171(7) 1 calc R . P L 2
C107 C 0.5903(9) 0.6888(5) 0.7581(7) 0.083(2) Uani 0.171(7) 1 d D U P L 2
H10P H 0.561949 0.704806 0.748383 0.124 Uiso 0.171(7) 1 calc R . P L 2
H10Q H 0.600375 0.701706 0.780601 0.124 Uiso 0.171(7) 1 calc R . P L 2
H10R H 0.606475 0.716836 0.747846 0.124 Uiso 0.171(7) 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 1.910(2) . ?
Cr1 F8 1.922(2) . ?
Cr1 O1 1.951(3) . ?
Cr1 O3 1.962(3) . ?
Cr1 O30 1.949(3) . ?
Cr1 O32 1.957(3) . ?
Cr2 F1 1.899(2) . ?
Cr2 F2 1.911(3) . ?
Cr2 O2 1.952(3) . ?
Cr2 O4 1.957(3) . ?
Cr2 O5 1.952(3) . ?
Cr2 O7 1.954(3) . ?
Cr3 F2 1.909(3) . ?
Cr3 F3 1.906(2) . ?
Cr3 O6 1.951(3) . ?
Cr3 O8 1.965(3) . ?
Cr3 O9 1.957(3) . ?
Cr3 O11 1.956(3) . ?
Cr4 F3 1.908(2) . ?
Cr4 F4 1.920(3) . ?
Cr4 O10 1.958(3) . ?
Cr4 O12 1.965(3) . ?
Cr4 O13 1.948(3) . ?
Cr4 O15 1.953(3) . ?
Cr5 F4 1.915(3) . ?
Cr5 F5 1.915(3) . ?
Cr5 O14 1.942(4) . ?
Cr5 O16 1.941(3) . ?
Cr5 O17 1.946(4) . ?
Cr5 O19 1.956(4) . ?
Cr6 F5 1.906(3) . ?
Cr6 F6 1.908(2) . ?
Cr6 O18 1.947(4) . ?
Cr6 O20 1.951(4) . ?
Cr6 O21 1.958(4) . ?
Cr6 O23 1.957(4) . ?
Cr7 F6 1.908(3) . ?
Cr7 F7 1.898(3) . ?
Cr7 O22 1.948(4) . ?
Cr7 O24 1.961(3) . ?
Cr7 O25 1.952(4) . ?
Cr7 O27 1.957(3) . ?
Cr8 F7 1.913(2) . ?
Cr8 F8 1.915(2) . ?
Cr8 O26 1.943(3) . ?
Cr8 O28 1.960(3) . ?
Cr8 O29 1.958(3) . ?
Cr8 O31 1.957(3) . ?
O1 C1 1.262(6) . ?
O2 C1 1.253(6) . ?
O3 C9 1.252(6) . ?
O4 C9 1.244(6) . ?
O5 C18 1.250(6) . ?
O6 C18 1.258(6) . ?
O7 C23 1.259(6) . ?
O8 C23 1.256(6) . ?
O9 C31 1.256(6) . ?
O10 C31 1.249(6) . ?
O11 C39 1.248(6) . ?
O12 C39 1.257(6) . ?
O13 C47 1.248(6) . ?
O14 C47 1.251(6) . ?
O15 C55 1.250(6) . ?
O16 C55 1.252(6) . ?
O17 C63 1.233(6) . ?
O18 C63 1.237(6) . ?
O19 C71 1.246(6) . ?
O20 C71 1.250(6) . ?
O21 C79 1.227(6) . ?
O22 C79 1.240(6) . ?
O23 C87 1.243(6) . ?
O24 C87 1.250(6) . ?
O25 C95 1.255(6) . ?
O26 C95 1.254(6) . ?
O27 C100 1.256(5) . ?
O28 C100 1.258(6) . ?
O29 C108 1.253(5) . ?
O30 C108 1.255(5) . ?
O31 C113 1.263(6) . ?
O32 C113 1.255(5) . ?
C1 C2 1.522(4) . ?
C2 C3 1.522(4) . ?
C2 C5 1.523(4) . ?
C2 C7 1.522(4) . ?
C2 C4 1.522(4) . ?
C2 C6 1.522(4) . ?
C2 C8 1.523(4) . ?
C9 C10 1.555(11) . ?
C9 C14 1.539(7) . ?
C18 C19 1.518(7) . ?
C19 C20 1.542(9) . ?
C19 C21 1.538(9) . ?
C19 C22 1.525(9) . ?
C23 C24 1.529(3) . ?
C24 C25 1.530(3) . ?
C24 C27 1.530(4) . ?
C24 C29 1.530(4) . ?
C24 C26 1.531(4) . ?
C24 C28 1.529(4) . ?
C24 C30 1.530(4) . ?
C31 C32 1.525(4) . ?
C32 C33 1.526(4) . ?
C32 C35 1.525(4) . ?
C32 C37 1.526(4) . ?
C32 C34 1.525(4) . ?
C32 C36 1.526(4) . ?
C32 C38 1.525(4) . ?
C39 C40 1.529(4) . ?
C40 C41 1.530(4) . ?
C40 C43 1.527(4) . ?
C40 C45 1.529(4) . ?
C40 C42 1.530(4) . ?
C40 C44 1.530(4) . ?
C40 C46 1.529(4) . ?
C47 C48 1.527(4) . ?
C48 C49 1.525(4) . ?
C48 C51 1.528(4) . ?
C48 C53 1.526(4) . ?
C48 C50 1.527(4) . ?
C48 C52 1.525(4) . ?
C48 C54 1.527(4) . ?
C55 C56 1.534(3) . ?
C56 C57 1.534(4) . ?
C56 C59 1.534(4) . ?
C56 C61 1.534(4) . ?
C56 C58 1.534(4) . ?
C56 C60 1.534(4) . ?
C56 C62 1.534(4) . ?
C63 C64 1.529(4) . ?
C64 C65 1.529(4) . ?
C64 C67 1.530(4) . ?
C64 C69 1.529(4) . ?
C64 C66 1.529(4) . ?
C64 C68 1.529(4) . ?
C64 C70 1.529(4) . ?
C71 C72 1.513(5) . ?
C72 C74 1.512(5) . ?
C72 C76 1.515(5) . ?
C72 C78 1.513(5) . ?
C72 C73 1.516(5) . ?
C72 C75 1.512(5) . ?
C72 C77 1.511(5) . ?
C79 C80 1.512(4) . ?
C80 C81 1.513(4) . ?
C80 C83 1.512(4) . ?
C80 C85 1.511(4) . ?
C80 C82 1.512(4) . ?
C80 C84 1.513(4) . ?
C80 C86 1.512(4) . ?
C87 C88 1.524(4) . ?
C88 C89 1.525(4) . ?
C88 C91 1.523(4) . ?
C88 C93 1.524(4) . ?
C88 C90 1.524(4) . ?
C88 C92 1.525(4) . ?
C88 C94 1.523(4) . ?
C95 C96 1.515(8) . ?
C96 C97 1.497(11) . ?
C96 C98 1.563(11) . ?
C96 C99 1.507(10) . ?
C100 C101 1.523(4) . ?
C101 C102 1.523(4) . ?
C101 C104 1.524(4) . ?
C101 C106 1.523(4) . ?
C101 C103 1.523(4) . ?
C101 C105 1.523(4) . ?
C101 C107 1.523(4) . ?
C108 C109 1.527(6) . ?
C109 C110 1.528(8) . ?
C109 C111 1.522(7) . ?
C109 C112 1.531(8) . ?
C113 C114 1.522(6) . ?
C114 C115 1.531(9) . ?
C114 C116 1.509(8) . ?
C114 C117 1.523(8) . ?
C10 C11 1.555(11) . ?
C10 C12 1.555(11) . ?
C10 C13 1.555(11) . ?
C14 C15 1.539(7) . ?
C14 C16 1.540(7) . ?
C14 C17 1.540(7) . ?

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 89.43(11) . . ?
F1 Cr1 O1 93.57(13) . . ?
F1 Cr1 O3 90.42(12) . . ?
F1 Cr1 O30 178.00(14) . . ?
F1 Cr1 O32 84.99(12) . . ?
F8 Cr1 O1 176.37(13) . . ?
F8 Cr1 O3 90.42(13) . . ?
F8 Cr1 O30 90.57(12) . . ?
F8 Cr1 O32 90.51(12) . . ?
O1 Cr1 O3 91.59(16) . . ?
O1 Cr1 O32 87.73(14) . . ?
O30 Cr1 O1 86.50(14) . . ?
O30 Cr1 O3 87.58(14) . . ?
O30 Cr1 O32 97.01(14) . . ?
O32 Cr1 O3 175.31(14) . . ?
F1 Cr2 F2 89.23(11) . . ?
F1 Cr2 O2 91.67(13) . . ?
F1 Cr2 O4 91.27(12) . . ?
F1 Cr2 O5 177.85(13) . . ?
F1 Cr2 O7 90.41(12) . . ?
F2 Cr2 O2 178.50(13) . . ?
F2 Cr2 O4 89.00(13) . . ?
F2 Cr2 O5 92.24(13) . . ?
F2 Cr2 O7 91.11(13) . . ?
O2 Cr2 O4 92.17(15) . . ?
O2 Cr2 O5 86.89(14) . . ?
O2 Cr2 O7 87.69(15) . . ?
O5 Cr2 O4 87.19(14) . . ?
O5 Cr2 O7 91.12(14) . . ?
O7 Cr2 O4 178.31(14) . . ?
F2 Cr3 O6 89.81(13) . . ?
F2 Cr3 O8 92.53(12) . . ?
F2 Cr3 O9 176.98(13) . . ?
F2 Cr3 O11 90.13(13) . . ?
F3 Cr3 F2 90.01(11) . . ?
F3 Cr3 O6 179.54(14) . . ?
F3 Cr3 O8 88.98(12) . . ?
F3 Cr3 O9 93.01(13) . . ?
F3 Cr3 O11 91.39(12) . . ?
O6 Cr3 O8 91.45(15) . . ?
O6 Cr3 O9 87.18(15) . . ?
O6 Cr3 O11 88.19(15) . . ?
O9 Cr3 O8 87.72(15) . . ?
O11 Cr3 O8 177.32(15) . . ?
O11 Cr3 O9 89.60(15) . . ?
F3 Cr4 F4 89.88(11) . . ?
F3 Cr4 O10 91.79(13) . . ?
F3 Cr4 O12 91.21(12) . . ?
F3 Cr4 O13 177.30(13) . . ?
F3 Cr4 O15 87.66(12) . . ?
F4 Cr4 O10 178.10(13) . . ?
F4 Cr4 O12 90.27(13) . . ?
F4 Cr4 O13 92.05(13) . . ?
F4 Cr4 O15 90.45(13) . . ?
O10 Cr4 O12 90.60(15) . . ?
O13 Cr4 O10 86.31(15) . . ?
O13 Cr4 O12 86.89(14) . . ?
O13 Cr4 O15 94.21(14) . . ?
O15 Cr4 O10 88.72(15) . . ?
O15 Cr4 O12 178.66(15) . . ?
F4 Cr5 O14 90.50(14) . . ?
F4 Cr5 O16 90.75(13) . . ?
F4 Cr5 O17 175.30(15) . . ?
F4 Cr5 O19 90.01(14) . . ?
F5 Cr5 F4 92.21(11) . . ?
F5 Cr5 O14 176.37(14) . . ?
F5 Cr5 O16 87.35(13) . . ?
F5 Cr5 O17 92.39(14) . . ?
F5 Cr5 O19 90.20(14) . . ?
O14 Cr5 O17 84.94(17) . . ?
O14 Cr5 O19 87.39(17) . . ?
O16 Cr5 O14 95.04(17) . . ?
O16 Cr5 O17 88.54(16) . . ?
O16 Cr5 O19 177.45(16) . . ?
O17 Cr5 O19 90.90(18) . . ?
F5 Cr6 F6 90.63(11) . . ?
F5 Cr6 O18 92.73(15) . . ?
F5 Cr6 O20 90.77(14) . . ?
F5 Cr6 O21 178.05(14) . . ?
F5 Cr6 O23 90.75(15) . . ?
F6 Cr6 O18 176.59(15) . . ?
F6 Cr6 O20 89.85(14) . . ?
F6 Cr6 O21 91.02(14) . . ?
F6 Cr6 O23 92.22(13) . . ?
O18 Cr6 O20 90.69(19) . . ?
O18 Cr6 O21 85.63(17) . . ?
O18 Cr6 O23 87.16(18) . . ?
O20 Cr6 O21 88.18(18) . . ?
O20 Cr6 O23 177.42(17) . . ?
O23 Cr6 O21 90.24(19) . . ?
F6 Cr7 O22 92.05(14) . . ?
F6 Cr7 O24 91.99(13) . . ?
F6 Cr7 O25 178.47(14) . . ?
F6 Cr7 O27 89.20(13) . . ?
F7 Cr7 F6 89.17(11) . . ?
F7 Cr7 O22 178.31(14) . . ?
F7 Cr7 O24 90.94(14) . . ?
F7 Cr7 O25 91.93(14) . . ?
F7 Cr7 O27 90.49(12) . . ?
O22 Cr7 O24 90.19(17) . . ?
O22 Cr7 O25 86.88(17) . . ?
O22 Cr7 O27 88.35(16) . . ?
O25 Cr7 O24 86.94(17) . . ?
O25 Cr7 O27 91.84(17) . . ?
O27 Cr7 O24 178.15(17) . . ?
F7 Cr8 F8 90.77(11) . . ?
F7 Cr8 O26 92.62(12) . . ?
F7 Cr8 O28 90.19(12) . . ?
F7 Cr8 O29 177.09(13) . . ?
F7 Cr8 O31 85.13(12) . . ?
F8 Cr8 O26 175.92(13) . . ?
F8 Cr8 O28 89.79(13) . . ?
F8 Cr8 O29 90.26(12) . . ?
F8 Cr8 O31 90.22(12) . . ?
O26 Cr8 O28 92.46(15) . . ?
O26 Cr8 O29 86.46(13) . . ?
O26 Cr8 O31 87.81(14) . . ?
O29 Cr8 O28 87.09(14) . . ?
O31 Cr8 O28 175.32(14) . . ?
O31 Cr8 O29 97.59(14) . . ?
Cr2 F1 Cr1 123.81(12) . . ?
Cr3 F2 Cr2 123.33(13) . . ?
Cr3 F3 Cr4 124.35(13) . . ?
Cr5 F4 Cr4 124.29(13) . . ?
Cr6 F5 Cr5 124.64(13) . . ?
Cr6 F6 Cr7 124.40(13) . . ?
Cr7 F7 Cr8 125.44(13) . . ?
Cr8 F8 Cr1 124.69(13) . . ?
C1 O1 Cr1 133.4(3) . . ?
C1 O2 Cr2 130.5(3) . . ?
C9 O3 Cr1 129.0(3) . . ?
C9 O4 Cr2 134.5(3) . . ?
C18 O5 Cr2 133.6(3) . . ?
C18 O6 Cr3 129.1(3) . . ?
C23 O7 Cr2 128.4(3) . . ?
C23 O8 Cr3 135.1(3) . . ?
C31 O9 Cr3 135.1(3) . . ?
C31 O10 Cr4 130.9(3) . . ?
C39 O11 Cr3 130.2(3) . . ?
C39 O12 Cr4 135.9(3) . . ?
C47 O13 Cr4 133.3(3) . . ?
C47 O14 Cr5 134.1(3) . . ?
C55 O15 Cr4 132.4(3) . . ?
C55 O16 Cr5 133.9(3) . . ?
C63 O17 Cr5 135.7(3) . . ?
C63 O18 Cr6 133.4(3) . . ?
C71 O19 Cr5 133.7(3) . . ?
C71 O20 Cr6 135.3(3) . . ?
C79 O21 Cr6 135.0(3) . . ?
C79 O22 Cr7 134.7(3) . . ?
C87 O23 Cr6 135.4(3) . . ?
C87 O24 Cr7 134.1(3) . . ?
C95 O25 Cr7 134.2(3) . . ?
C95 O26 Cr8 134.9(3) . . ?
C100 O27 Cr7 135.1(3) . . ?
C100 O28 Cr8 133.2(3) . . ?
C108 O29 Cr8 134.0(3) . . ?
C108 O30 Cr1 133.1(3) . . ?
C113 O31 Cr8 131.1(3) . . ?
C113 O32 Cr1 130.9(3) . . ?
O1 C1 C2 116.5(5) . . ?
O2 C1 O1 126.1(4) . . ?
O2 C1 C2 117.5(5) . . ?
C1 C2 C5 105.1(6) . . ?
C1 C2 C8 101.0(9) . . ?
C3 C2 C1 110.0(6) . . ?
C3 C2 C5 109.7(3) . . ?
C3 C2 C7 109.9(3) . . ?
C7 C2 C1 112.5(6) . . ?
C7 C2 C5 109.6(3) . . ?
C4 C2 C1 112.5(8) . . ?
C4 C2 C8 109.6(3) . . ?
C6 C2 C1 114.0(8) . . ?
C6 C2 C4 109.8(4) . . ?
C6 C2 C8 109.7(4) . . ?
O3 C9 C10 122.9(7) . . ?
O3 C9 C14 114.0(5) . . ?
O4 C9 O3 127.0(4) . . ?
O4 C9 C10 110.1(7) . . ?
O4 C9 C14 119.0(5) . . ?
O5 C18 O6 125.8(4) . . ?
O5 C18 C19 118.6(5) . . ?
O6 C18 C19 115.6(4) . . ?
C18 C19 C20 107.2(5) . . ?
C18 C19 C21 108.2(5) . . ?
C18 C19 C22 111.2(5) . . ?
C21 C19 C20 108.9(6) . . ?
C22 C19 C20 110.3(6) . . ?
C22 C19 C21 111.0(6) . . ?
O7 C23 C24 116.7(4) . . ?
O8 C23 O7 125.3(4) . . ?
O8 C23 C24 117.9(4) . . ?
C23 C24 C27 109.7(6) . . ?
C23 C24 C29 106.9(5) . . ?
C23 C24 C26 100.9(6) . . ?
C23 C24 C30 112.1(6) . . ?
C25 C24 C23 109.3(6) . . ?
C25 C24 C27 110.3(3) . . ?
C25 C24 C29 110.3(3) . . ?
C27 C24 C29 110.2(3) . . ?
C28 C24 C23 112.7(7) . . ?
C28 C24 C26 110.3(3) . . ?
C28 C24 C30 110.4(3) . . ?
C30 C24 C26 110.1(3) . . ?
O9 C31 C32 115.8(4) . . ?
O10 C31 O9 125.6(4) . . ?
O10 C31 C32 118.6(4) . . ?
C31 C32 C33 105.7(10) . . ?
C31 C32 C37 111.1(9) . . ?
C31 C32 C36 107.8(5) . . ?
C35 C32 C31 109.5(9) . . ?
C35 C32 C33 110.2(3) . . ?
C35 C32 C37 110.2(3) . . ?
C37 C32 C33 110.1(3) . . ?
C34 C32 C31 111.5(5) . . ?
C34 C32 C36 110.1(3) . . ?
C34 C32 C38 110.4(3) . . ?
C38 C32 C31 107.0(5) . . ?
C38 C32 C36 110.1(3) . . ?
O11 C39 O12 126.0(4) . . ?
O11 C39 C40 118.6(4) . . ?
O12 C39 C40 115.4(4) . . ?
C39 C40 C41 106.5(5) . . ?
C39 C40 C45 107.8(5) . . ?
C39 C40 C44 103.0(7) . . ?
C43 C40 C39 113.0(5) . . ?
C43 C40 C41 110.0(3) . . ?
C43 C40 C45 110.0(3) . . ?
C45 C40 C41 109.4(3) . . ?
C42 C40 C39 106.0(7) . . ?
C42 C40 C44 109.4(3) . . ?
C46 C40 C39 118.8(8) . . ?
C46 C40 C42 109.7(3) . . ?
C46 C40 C44 109.5(3) . . ?
O13 C47 O14 125.4(4) . . ?
O13 C47 C48 117.2(5) . . ?
O14 C47 C48 117.5(5) . . ?
C47 C48 C51 109.7(5) . . ?
C47 C48 C50 108.0(7) . . ?
C47 C48 C54 101.7(6) . . ?
C49 C48 C47 111.6(5) . . ?
C49 C48 C51 110.0(3) . . ?
C49 C48 C53 110.6(3) . . ?
C53 C48 C47 105.0(5) . . ?
C53 C48 C51 109.9(3) . . ?
C50 C48 C54 109.8(3) . . ?
C52 C48 C47 116.6(7) . . ?
C52 C48 C50 110.2(3) . . ?
C52 C48 C54 110.2(3) . . ?
O15 C55 O16 125.6(4) . . ?
O15 C55 C56 117.6(4) . . ?
O16 C55 C56 116.7(4) . . ?
C55 C56 C57 108.0(6) . . ?
C55 C56 C59 105.9(5) . . ?
C55 C56 C61 111.2(6) . . ?
C55 C56 C58 115.9(9) . . ?
C55 C56 C60 100.8(7) . . ?
C55 C56 C62 107.9(8) . . ?
C57 C56 C59 110.5(3) . . ?
C57 C56 C61 110.5(3) . . ?
C59 C56 C61 110.6(3) . . ?
C58 C56 C62 110.6(3) . . ?
C60 C56 C58 110.6(3) . . ?
C60 C56 C62 110.6(3) . . ?
O17 C63 O18 126.0(4) . . ?
O17 C63 C64 116.8(5) . . ?
O18 C63 C64 117.1(5) . . ?
C63 C64 C65 107.1(6) . . ?
C63 C64 C67 105.0(6) . . ?
C63 C64 C68 107.1(7) . . ?
C63 C64 C70 104.5(6) . . ?
C67 C64 C65 110.4(3) . . ?
C69 C64 C63 112.8(6) . . ?
C69 C64 C65 110.6(3) . . ?
C69 C64 C67 110.7(3) . . ?
C66 C64 C63 113.3(7) . . ?
C66 C64 C68 110.6(3) . . ?
C66 C64 C70 110.6(3) . . ?
C70 C64 C68 110.6(3) . . ?
O19 C71 O20 125.5(4) . . ?
O19 C71 C72 118.7(5) . . ?
O20 C71 C72 115.9(5) . . ?
C71 C72 C76 97.7(9) . . ?
C71 C72 C73 108.3(6) . . ?
C74 C72 C71 120.5(10) . . ?
C74 C72 C76 108.5(4) . . ?
C74 C72 C78 108.9(4) . . ?
C78 C72 C71 111.8(9) . . ?
C78 C72 C76 108.3(4) . . ?
C75 C72 C71 109.5(5) . . ?
C75 C72 C73 108.1(4) . . ?
C77 C72 C71 113.0(6) . . ?
C77 C72 C73 108.3(4) . . ?
C77 C72 C75 109.5(4) . . ?
O21 C79 O22 125.4(5) . . ?
O21 C79 C80 117.5(5) . . ?
O22 C79 C80 117.1(5) . . ?
C79 C80 C81 104.9(5) . . ?
C79 C80 C83 111.3(5) . . ?
C79 C80 C84 101.4(8) . . ?
C79 C80 C86 111.1(8) . . ?
C83 C80 C81 109.1(3) . . ?
C85 C80 C79 112.5(5) . . ?
C85 C80 C81 109.4(3) . . ?
C85 C80 C83 109.6(3) . . ?
C82 C80 C79 116.2(8) . . ?
C82 C80 C84 109.3(3) . . ?
C82 C80 C86 109.4(3) . . ?
C86 C80 C84 109.1(3) . . ?
O23 C87 O24 124.7(4) . . ?
O23 C87 C88 117.5(4) . . ?
O24 C87 C88 117.7(5) . . ?
C87 C88 C89 109.4(6) . . ?
C87 C88 C92 110.9(6) . . ?
C91 C88 C87 109.4(6) . . ?
C91 C88 C89 109.5(3) . . ?
C91 C88 C93 109.7(3) . . ?
C93 C88 C87 109.5(6) . . ?
C93 C88 C89 109.4(3) . . ?
C90 C88 C87 108.9(6) . . ?
C90 C88 C92 109.4(3) . . ?
C94 C88 C87 108.4(6) . . ?
C94 C88 C90 109.7(3) . . ?
C94 C88 C92 109.5(3) . . ?
O25 C95 C96 117.7(5) . . ?
O26 C95 O25 125.1(4) . . ?
O26 C95 C96 117.2(5) . . ?
C95 C96 C98 104.9(6) . . ?
C97 C96 C95 111.1(6) . . ?
C97 C96 C98 105.7(7) . . ?
C97 C96 C99 114.0(7) . . ?
C99 C96 C95 111.5(6) . . ?
C99 C96 C98 109.0(6) . . ?
O27 C100 O28 125.6(4) . . ?
O27 C100 C101 118.4(4) . . ?
O28 C100 C101 116.0(4) . . ?
C100 C101 C102 106.9(5) . . ?
C100 C101 C104 109.7(5) . . ?
C100 C101 C105 102.1(11) . . ?
C100 C101 C107 108.6(12) . . ?
C102 C101 C104 109.1(3) . . ?
C106 C101 C100 112.1(5) . . ?
C106 C101 C102 109.6(3) . . ?
C106 C101 C104 109.3(3) . . ?
C103 C101 C100 117.7(12) . . ?
C103 C101 C105 109.4(3) . . ?
C103 C101 C107 109.4(3) . . ?
C107 C101 C105 109.3(3) . . ?
O29 C108 O30 125.2(4) . . ?
O29 C108 C109 118.0(4) . . ?
O30 C108 C109 116.8(4) . . ?
C108 C109 C110 104.9(4) . . ?
C108 C109 C112 110.6(4) . . ?
C110 C109 C112 110.7(5) . . ?
C111 C109 C108 110.8(4) . . ?
C111 C109 C110 109.6(5) . . ?
C111 C109 C112 110.0(5) . . ?
O31 C113 C114 117.8(4) . . ?
O32 C113 O31 123.9(4) . . ?
O32 C113 C114 118.2(4) . . ?
C113 C114 C115 111.3(5) . . ?
C113 C114 C117 104.1(4) . . ?
C116 C114 C113 111.9(5) . . ?
C116 C114 C115 110.7(6) . . ?
C116 C114 C117 110.2(5) . . ?
C117 C114 C115 108.5(5) . . ?
C9 C10 C11 108.0(12) . . ?
C9 C10 C12 111.1(12) . . ?
C9 C10 C13 107.2(12) . . ?
C12 C10 C11 110.1(7) . . ?
C12 C10 C13 110.2(7) . . ?
C13 C10 C11 110.1(7) . . ?
C9 C14 C16 105.7(7) . . ?
C9 C14 C17 108.4(7) . . ?
C15 C14 C9 111.2(7) . . ?
C15 C14 C16 110.5(4) . . ?
C15 C14 C17 110.5(4) . . ?
C17 C14 C16 110.4(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 2.085
_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_lrepw157_3_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859944'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_lrepw157_3_200_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        183 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
# end Validation Reply Form
_audit_creation_date             2018-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 I0.13 O32, 0.06(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.26 O32'
_chemical_formula_weight         2218.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144I
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'
I I -0.4742 1.8119 '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                   34.7258(10)
_cell_length_b                   16.5727(5)
_cell_length_c                   44.528(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.190(4)
_cell_angle_gamma                90
_cell_volume                     23893.2(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18314
_cell_measurement_temperature    199.73(10)
_cell_measurement_theta_max      26.9120
_cell_measurement_theta_min      1.5690
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57734
_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    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9261
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_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       -54
_diffrn_reflns_number            68754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.556
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.73(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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    -69.00 -36.00   1.00    6.00    --   19.70  43.00-103.00   33
  2  ω    -66.00  78.00   1.00    6.00    --   19.70  60.00   0.00  144
  3  ω     82.00 108.00   1.00    6.00    --   19.70  60.00   0.00   26
  4  ω     -3.00  23.00   1.00    6.00    --   19.70  60.00 -90.00   26
  5  ω     76.00 102.00   1.00    6.00    --   19.70  60.00 -90.00   26
  6  ω     -7.00  88.00   1.00    6.00    --   19.70  43.00-103.00   95
;
_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      0.0087896000
_diffrn_orient_matrix_UB_12      -0.0274704000
_diffrn_orient_matrix_UB_13      -0.0079330000
_diffrn_orient_matrix_UB_21      0.0196008000
_diffrn_orient_matrix_UB_22      0.0051354000
_diffrn_orient_matrix_UB_23      0.0123940000
_diffrn_orient_matrix_UB_31      -0.0043625000
_diffrn_orient_matrix_UB_32      -0.0323903000
_diffrn_orient_matrix_UB_33      0.0086683000
_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                16042
_reflns_number_total             24279
_reflns_odcompleteness_completeness 84.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.07
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.079
_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         24279
_refine_ls_number_restraints     1623
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.006
_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)+(0.0610P)²+117.0130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 I2-I1 = I4-I3
 2.67 with sigma of 0.02
 C106-C102 \\sim C106-C104 \\sim C102-C104 \\sim C105-C107 \\sim C105-C103
\\sim C107-C103
 with sigma of 0.004
 C101-C100 \\sim C101-C106 \\sim C101-C102 \\sim C101-C104 \\sim C101-C105
\\sim C101-C107 \\sim C101-
 C103
 with sigma of 0.002
 C51-C49 \\sim C51-C53 \\sim C49-C53 \\sim C54-C50 \\sim C54-C52 \\sim C50-C52
 with sigma of 0.004
 C48-C47 \\sim C48-C51 \\sim C48-C49 \\sim C48-C53 \\sim C48-C54 \\sim C48-C50
\\sim C48-C52
 with sigma of 0.002
 C67-C65 \\sim C67-C69 \\sim C65-C69 \\sim C70-C66 \\sim C70-C68 \\sim C66-C68
 with sigma of 0.004
 C64-C63 \\sim C64-C67 \\sim C64-C65 \\sim C64-C69 \\sim C64-C70 \\sim C64-C66
\\sim C64-C68
 with sigma of 0.002
 C85-C83 \\sim C85-C81 \\sim C83-C81 \\sim C82-C84 \\sim C82-C86 \\sim C84-C86
 with sigma of 0.004
 C80-C79 \\sim C80-C85 \\sim C80-C83 \\sim C80-C81 \\sim C80-C82 \\sim C80-C84
\\sim C80-C86
 with sigma of 0.002
 C7-C3 \\sim C7-C5 \\sim C3-C5 \\sim C8-C4 \\sim C8-C6 \\sim C4-C6
 with sigma of 0.004
 C2-C1 \\sim C2-C7 \\sim C2-C3 \\sim C2-C5 \\sim C2-C8 \\sim C2-C4 \\sim C2-C6
 with sigma of 0.002
 C27-C25 \\sim C27-C29 \\sim C25-C29 \\sim C26-C30 \\sim C26-C28 \\sim C30-C28
 with sigma of 0.004
 C24-C23 \\sim C24-C27 \\sim C24-C25 \\sim C24-C29 \\sim C24-C26 \\sim C24-C30
\\sim C24-C28
 with sigma of 0.002
 C61-C57 \\sim C61-C59 \\sim C57-C59 \\sim C62-C58 \\sim C62-C60 \\sim C58-C60
 with sigma of 0.004
 C56-C55 \\sim C56-C61 \\sim C56-C57 \\sim C56-C59 \\sim C56-C62 \\sim C56-C58
\\sim C56-C60
 with sigma of 0.002
 C33-C35 \\sim C33-C37 \\sim C35-C37 \\sim C38-C36 \\sim C38-C34 \\sim C36-C34
 with sigma of 0.004
 C32-C31 \\sim C32-C33 \\sim C32-C35 \\sim C32-C37 \\sim C32-C38 \\sim C32-C36
\\sim C32-C34
 with sigma of 0.002
 C13-C12 \\sim C13-C11 \\sim C12-C11
 with sigma of 0.004
 C10-C9 \\sim C10-C13 \\sim C10-C12 \\sim C10-C11
 with sigma of 0.002
 C17-C15 \\sim C17-C16 \\sim C15-C16
 with sigma of 0.004
 C14-C9 \\sim C14-C17 \\sim C14-C15 \\sim C14-C16
 with sigma of 0.002
 C91-C89 \\sim C91-C93 \\sim C89-C93 \\sim C92-C94 \\sim C92-C90 \\sim C94-C90
 with sigma of 0.004
 C88-C87 \\sim C88-C91 \\sim C88-C89 \\sim C88-C93 \\sim C88-C92 \\sim C88-C94
\\sim C88-C90
 with sigma of 0.002
 C78-C74 \\sim C78-C76 \\sim C74-C76 \\sim C75-C77 \\sim C75-C73 \\sim C77-C73
 with sigma of 0.006
 C72-C71 \\sim C72-C78 \\sim C72-C74 \\sim C72-C76 \\sim C72-C75 \\sim C72-C77
\\sim C72-C73
 with sigma of 0.003
 C45-C43 \\sim C45-C41 \\sim C43-C41 \\sim C46-C42 \\sim C46-C44 \\sim C42-C44
 with sigma of 0.004
 C40-C39 \\sim C40-C45 \\sim C40-C43 \\sim C40-C41 \\sim C40-C46 \\sim C40-C42
\\sim C40-C44
 with sigma of 0.002
 I2-I1 \\sim I4-I3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C96 \\sim C97 \\sim C98 \\sim C99: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C32 \\sim C33 \\sim C35 \\sim C37 \\sim C34 \\sim C36 \\sim C38: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C11 \\sim C15 \\sim C13 \\sim C14 \\sim C10 \\sim C16 \\sim C12 \\sim C17:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C82 \\sim C81 \\sim C86 \\sim C85 \\sim C84 \\sim C83 \\sim C80: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C93 \\sim C94 \\sim C89 \\sim C90 \\sim C92 \\sim C91 \\sim C88: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C53 \\sim C54 \\sim C52 \\sim C51 \\sim C48 \\sim C49 \\sim C50: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C76 \\sim C75 \\sim C74 \\sim C73 \\sim C78 \\sim C77 \\sim C72: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C29 \\sim C24 \\sim C30 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C70 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C64: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C40: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C3 \\sim C4 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
I2 \\sim I4 \\sim I1 \\sim I3: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.001
4. Rigid body (RIGU) restrains
 C101, C102, C104, C106, C103, C105, C107
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C48, C49, C51, C53, C50, C52, C54
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C64, C65, C67, C69, C66, C68, C70
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C80, C81, C83, C85, C82, C84, C86
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C24, C25, C27, C29, C26, C28, C30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C56, C57, C59, C61, C58, C60, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C96
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C32, C33, C35, C37, C34, C36, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, C10, C11, C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C88, C89, C91, C93, C90, C92, C94
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C72, C74, C76, C78, C73, C75, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C40, C41, C43, C45, C42, C44, C46
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 I2, I3, I1, I4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(1)
 Sof(C10)=Sof(C11)=Sof(H11S)=Sof(H11T)=Sof(H11U)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(2)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(2)
 Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C105)=Sof(H10M)=Sof(H10N)=
 Sof(H10O)=Sof(C107)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=1-FVAR(3)
 Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C104)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C106)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(3)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(4)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(4)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(5)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(5)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=1-FVAR(6)
 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(6)
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=1-FVAR(7)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(7)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-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)=FVAR(8)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(9)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(9)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=1-FVAR(10)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(10)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(11)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(11)
 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(12)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(12)
 Sof(I3)=Sof(I4)=FVAR(13)
 Sof(I1)=Sof(I2)=FVAR(14)
6.a Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,
 H11N,H11O), C117(H11P,H11Q,H11R), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,
 H7C), C11(H11S,H11T,H11U), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C53(H53A,
 H53B,H53C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C),
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C74(H74A,H74B,
 H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C85(H85A,H85B,H85C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C),
 C93(H93A,H93B,H93C), C102(H10A,H10B,H10C), C104(H10D,H10E,H10F), C106(H10G,
 H10H,H10I), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C58(H58A,
 H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C),
 C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C75(H75A,H75B,
 H75C), C77(H77A,H77B,H77C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C86(H86A,
 H86B,H86C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C103(H10J,H10K,H10L), C105(H10M,H10N,H10O), C107(H10P,H10Q,H10R)
;
_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 0.65938(2) 0.48550(4) 0.64215(2) 0.02835(15) Uani 1 1 d . . . . .
Cr2 Cr 0.69761(2) 0.61837(4) 0.60316(2) 0.02969(16) Uani 1 1 d . . . . .
Cr3 Cr 0.68838(2) 0.81873(4) 0.59068(2) 0.03142(16) Uani 1 1 d . . . . .
Cr4 Cr 0.61233(2) 0.95119(4) 0.58508(2) 0.03025(16) Uani 1 1 d . . . . .
Cr5 Cr 0.53031(2) 0.94760(4) 0.60931(2) 0.03422(17) Uani 1 1 d . . . . .
Cr6 Cr 0.48117(2) 0.80803(4) 0.63785(2) 0.03592(17) Uani 1 1 d . . . . .
Cr7 Cr 0.49825(2) 0.61217(4) 0.65928(2) 0.03432(17) Uani 1 1 d . . . . .
Cr8 Cr 0.57478(2) 0.48089(4) 0.66348(2) 0.02711(15) Uani 1 1 d . . . . .
F1 F 0.65380(6) 0.57623(13) 0.61450(5) 0.0293(5) Uani 1 1 d . . . . .
F2 F 0.68451(7) 0.72406(14) 0.61385(5) 0.0316(5) Uani 1 1 d . . . . .
F3 F 0.63234(6) 0.84434(13) 0.58411(5) 0.0302(5) Uani 1 1 d . . . . .
F4 F 0.58480(7) 0.91510(13) 0.61309(5) 0.0311(5) Uani 1 1 d . . . . .
F5 F 0.51459(7) 0.83893(13) 0.61394(5) 0.0313(5) Uani 1 1 d . . . . .
F6 F 0.51679(6) 0.71893(13) 0.65586(5) 0.0317(5) Uani 1 1 d . . . . .
F7 F 0.53995(7) 0.57123(13) 0.64518(5) 0.0312(5) Uani 1 1 d . . . . .
F8 F 0.62105(6) 0.53468(13) 0.65863(5) 0.0295(5) Uani 1 1 d . . . . .
O1 O 0.69693(9) 0.42880(19) 0.62566(8) 0.0436(8) Uani 1 1 d . . . . .
O2 O 0.71089(10) 0.51147(19) 0.59118(8) 0.0430(8) Uani 1 1 d . . . . .
O3 O 0.70563(9) 0.5382(2) 0.67583(7) 0.0440(8) Uani 1 1 d . . . . .
O4 O 0.73650(8) 0.60621(19) 0.64752(7) 0.0391(7) Uani 1 1 d . . . . .
O5 O 0.74400(9) 0.65845(18) 0.59258(8) 0.0404(7) Uani 1 1 d . . . . .
O6 O 0.74578(9) 0.79254(19) 0.59773(8) 0.0441(8) Uani 1 1 d . . . . .
O7 O 0.66018(9) 0.63178(18) 0.55865(7) 0.0381(7) Uani 1 1 d . . . . .
O8 O 0.66913(9) 0.76148(18) 0.54923(7) 0.0371(7) Uani 1 1 d . . . . .
O9 O 0.69543(9) 0.91430(19) 0.56750(8) 0.0434(8) Uani 1 1 d . . . . .
O10 O 0.63896(10) 0.99057(19) 0.55592(8) 0.0437(8) Uani 1 1 d . . . . .
O11 O 0.70813(9) 0.87995(19) 0.63097(7) 0.0418(8) Uani 1 1 d . . . . .
O12 O 0.66165(9) 0.97864(18) 0.62269(7) 0.0416(8) Uani 1 1 d . . . . .
O13 O 0.59441(10) 1.06200(18) 0.58630(8) 0.0433(8) Uani 1 1 d . . . . .
O14 O 0.54453(12) 1.06004(19) 0.60646(9) 0.0561(10) Uani 1 1 d . . . . .
O15 O 0.56419(9) 0.92215(19) 0.54744(7) 0.0385(7) Uani 1 1 d . . . . .
O16 O 0.51031(9) 0.9287(2) 0.56313(7) 0.0433(8) Uani 1 1 d . . . . .
O17 O 0.47591(11) 0.9891(2) 0.60428(9) 0.0566(10) Uani 1 1 d . . . . .
O18 O 0.44247(11) 0.8962(2) 0.62039(11) 0.0652(11) Uani 1 1 d . . . . .
O19 O 0.54930(11) 0.9625(2) 0.65602(8) 0.0523(9) Uani 1 1 d . . . . .
O20 O 0.51414(12) 0.8753(2) 0.67394(8) 0.0533(9) Uani 1 1 d . . . . .
O21 O 0.44655(12) 0.7803(2) 0.66251(10) 0.0619(10) Uani 1 1 d . . . . .
O22 O 0.45593(10) 0.6518(2) 0.67475(9) 0.0557(10) Uani 1 1 d . . . . .
O23 O 0.44593(10) 0.7432(2) 0.60168(8) 0.0528(9) Uani 1 1 d . . . . .
O24 O 0.45859(9) 0.61459(19) 0.61486(8) 0.0520(9) Uani 1 1 d . . . . .
O25 O 0.47774(10) 0.5036(2) 0.66217(10) 0.0569(10) Uani 1 1 d . . . . .
O26 O 0.52949(9) 0.41892(18) 0.66782(8) 0.0402(7) Uani 1 1 d . . . . .
O27 O 0.53647(10) 0.6084(2) 0.70407(7) 0.0432(8) Uani 1 1 d . . . . .
O28 O 0.58915(9) 0.52790(19) 0.70654(7) 0.0387(7) Uani 1 1 d . . . . .
O29 O 0.61027(8) 0.38981(17) 0.68429(7) 0.0360(7) Uani 1 1 d . . . . .
O30 O 0.66667(9) 0.39474(18) 0.67157(7) 0.0390(7) Uani 1 1 d . . . . .
O31 O 0.55766(8) 0.44162(17) 0.61914(7) 0.0330(7) Uani 1 1 d . . . . .
O32 O 0.61363(8) 0.43953(17) 0.60613(7) 0.0337(7) Uani 1 1 d . . . . .
C1 C 0.71061(13) 0.4440(3) 0.60362(12) 0.0416(11) Uani 1 1 d D . . . .
C2 C 0.72763(18) 0.3728(3) 0.59068(14) 0.0912(17) Uani 1 1 d D U . . .
C9 C 0.73377(14) 0.5815(3) 0.67307(12) 0.0533(13) Uani 1 1 d D U . . .
C18 C 0.76138(13) 0.7255(3) 0.59543(11) 0.0382(10) Uani 1 1 d . . . . .
C19 C 0.80528(15) 0.7288(3) 0.59548(15) 0.0571(14) Uani 1 1 d . . . . .
C20 C 0.83261(16) 0.7677(4) 0.62719(18) 0.088(2) Uani 1 1 d . . . . .
H20A H 0.822500 0.820873 0.628767 0.133 Uiso 1 1 calc R . . . .
H20B H 0.832001 0.735477 0.644921 0.133 Uiso 1 1 calc R . . . .
H20C H 0.860459 0.771273 0.627768 0.133 Uiso 1 1 calc R . . . .
C21 C 0.8049(2) 0.7827(5) 0.5675(2) 0.102(3) Uani 1 1 d . . . . .
H21A H 0.795102 0.835466 0.570029 0.153 Uiso 1 1 calc R . . . .
H21B H 0.832363 0.786770 0.567231 0.153 Uiso 1 1 calc R . . . .
H21C H 0.786959 0.759676 0.547517 0.153 Uiso 1 1 calc R . . . .
C22 C 0.82064(19) 0.6443(4) 0.5923(2) 0.090(2) Uani 1 1 d . . . . .
H22A H 0.848272 0.647394 0.592414 0.134 Uiso 1 1 calc R . . . .
H22B H 0.820417 0.611769 0.610125 0.134 Uiso 1 1 calc R . . . .
H22C H 0.802900 0.620440 0.572524 0.134 Uiso 1 1 calc R . . . .
C23 C 0.65659(13) 0.6913(3) 0.54019(9) 0.0367(10) Uani 1 1 d D . . . .
C24 C 0.63724(12) 0.6750(2) 0.50406(8) 0.0568(11) Uani 1 1 d D U . . .
C31 C 0.67300(14) 0.9732(3) 0.55392(11) 0.0406(11) Uani 1 1 d D . . . .
C32 C 0.68958(13) 1.0269(3) 0.53341(11) 0.0734(13) Uani 1 1 d D U . . .
C39 C 0.69527(13) 0.9447(3) 0.63831(10) 0.0371(10) Uani 1 1 d D . . . .
C40 C 0.72284(12) 0.9896(3) 0.66835(10) 0.0713(14) Uani 1 1 d D U . . .
C47 C 0.57159(15) 1.0951(2) 0.59892(11) 0.0406(11) Uani 1 1 d D . . . .
C48 C 0.57774(13) 1.1852(2) 0.60612(10) 0.0626(12) Uani 1 1 d D U . . .
C55 C 0.52719(13) 0.9087(3) 0.54371(10) 0.0362(10) Uani 1 1 d D . . . .
C56 C 0.50134(12) 0.8603(2) 0.51409(9) 0.0594(13) Uani 1 1 d D U . . .
C63 C 0.44550(14) 0.9634(3) 0.60932(11) 0.0424(11) Uani 1 1 d D . . . .
C64 C 0.40917(14) 1.0214(3) 0.60299(12) 0.0819(16) Uani 1 1 d D U . . .
C71 C 0.53949(15) 0.9315(3) 0.67769(10) 0.0422(11) Uani 1 1 d D . . . .
C72 C 0.55890(17) 0.9642(4) 0.71166(11) 0.0939(17) Uani 1 1 d D U . . .
C79 C 0.43988(13) 0.7188(3) 0.67514(11) 0.0403(11) Uani 1 1 d D . . . .
C80 C 0.41080(16) 0.7242(3) 0.69343(13) 0.0862(15) Uani 1 1 d D U . . .
C87 C 0.43935(12) 0.6699(3) 0.59629(10) 0.0394(11) Uani 1 1 d D . . . .
C88 C 0.40438(14) 0.6456(3) 0.56551(11) 0.0837(16) Uani 1 1 d D U . . .
C95 C 0.49320(13) 0.4343(3) 0.66527(11) 0.0393(11) Uani 1 1 d . . . . .
C96 C 0.4655(2) 0.3640(4) 0.6647(2) 0.0828(15) Uani 1 1 d . U . . .
C97 C 0.4894(2) 0.2962(4) 0.6846(2) 0.111(2) Uani 1 1 d . U . . .
H97A H 0.471147 0.252167 0.683858 0.166 Uiso 1 1 calc R . . . .
H97B H 0.510051 0.278759 0.676350 0.166 Uiso 1 1 calc R . . . .
H97C H 0.502574 0.313910 0.706473 0.166 Uiso 1 1 calc R . . . .
C98 C 0.4494(2) 0.3332(4) 0.6291(2) 0.0948(19) Uani 1 1 d . U . . .
H98A H 0.433629 0.374962 0.615064 0.142 Uiso 1 1 calc R . . . .
H98B H 0.472519 0.319168 0.623087 0.142 Uiso 1 1 calc R . . . .
H98C H 0.432324 0.286555 0.627183 0.142 Uiso 1 1 calc R . . . .
C99 C 0.42858(19) 0.3899(4) 0.67280(19) 0.0840(16) Uani 1 1 d . U . . .
H99A H 0.414712 0.433665 0.659002 0.126 Uiso 1 1 calc R . . . .
H99B H 0.409901 0.345287 0.669700 0.126 Uiso 1 1 calc R . . . .
H99C H 0.437739 0.407164 0.694851 0.126 Uiso 1 1 calc R . . . .
C100 C 0.57123(13) 0.5772(3) 0.71867(9) 0.0374(10) Uani 1 1 d D . . . .
C101 C 0.59394(13) 0.5984(3) 0.75385(9) 0.0635(14) Uani 1 1 d D U . . .
C108 C 0.64658(12) 0.3705(2) 0.68847(10) 0.0297(9) Uani 1 1 d . . . . .
C109 C 0.66948(13) 0.3152(3) 0.71666(10) 0.0385(11) Uani 1 1 d . . . . .
C110 C 0.6928(2) 0.3726(4) 0.74414(13) 0.080(2) Uani 1 1 d . . . . .
H11A H 0.673394 0.406260 0.749099 0.120 Uiso 1 1 calc R . . . .
H11B H 0.708429 0.341800 0.762842 0.120 Uiso 1 1 calc R . . . .
H11C H 0.711160 0.405658 0.737714 0.120 Uiso 1 1 calc R . . . .
C111 C 0.70020(16) 0.2617(3) 0.70878(13) 0.0558(14) Uani 1 1 d . . . . .
H11D H 0.719141 0.294864 0.703033 0.084 Uiso 1 1 calc R . . . .
H11E H 0.715207 0.229628 0.727258 0.084 Uiso 1 1 calc R . . . .
H11F H 0.685618 0.226947 0.691068 0.084 Uiso 1 1 calc R . . . .
C112 C 0.63920(19) 0.2633(4) 0.72583(14) 0.0709(18) Uani 1 1 d . . . . .
H11G H 0.619958 0.297519 0.730758 0.106 Uiso 1 1 calc R . . . .
H11H H 0.624482 0.228564 0.708157 0.106 Uiso 1 1 calc R . . . .
H11I H 0.654071 0.231245 0.744348 0.106 Uiso 1 1 calc R . . . .
C113 C 0.57535(13) 0.4450(2) 0.59885(10) 0.0304(9) Uani 1 1 d . . . . .
C114 C 0.54882(15) 0.4619(3) 0.56382(11) 0.0465(12) Uani 1 1 d . . . . .
C115 C 0.5697(2) 0.4331(4) 0.54102(13) 0.081(2) Uani 1 1 d . . . . .
H11J H 0.596654 0.457008 0.547076 0.121 Uiso 1 1 calc R . . . .
H11K H 0.572340 0.375382 0.542221 0.121 Uiso 1 1 calc R . . . .
H11L H 0.553394 0.448641 0.519380 0.121 Uiso 1 1 calc R . . . .
C116 C 0.50618(18) 0.4249(4) 0.55472(15) 0.084(2) Uani 1 1 d . . . . .
H11M H 0.493410 0.443588 0.569291 0.126 Uiso 1 1 calc R . . . .
H11N H 0.489594 0.440402 0.533138 0.126 Uiso 1 1 calc R . . . .
H11O H 0.508541 0.367143 0.555979 0.126 Uiso 1 1 calc R . . . .
C117 C 0.54542(18) 0.5541(3) 0.56219(13) 0.0622(16) Uani 1 1 d . . . . .
H11P H 0.572502 0.577217 0.567970 0.093 Uiso 1 1 calc R . . . .
H11Q H 0.528828 0.570280 0.540681 0.093 Uiso 1 1 calc R . . . .
H11R H 0.532815 0.572711 0.576880 0.093 Uiso 1 1 calc R . . . .
C3 C 0.7661(2) 0.3982(5) 0.5843(2) 0.0958(19) Uani 0.697(6) 1 d D U P A 1
H3A H 0.759622 0.443315 0.569798 0.144 Uiso 0.697(6) 1 calc R . P A 1
H3B H 0.787340 0.413386 0.604243 0.144 Uiso 0.697(6) 1 calc R . P A 1
H3C H 0.775577 0.354019 0.574886 0.144 Uiso 0.697(6) 1 calc R . P A 1
C5 C 0.6936(3) 0.3496(6) 0.5591(2) 0.101(2) Uani 0.697(6) 1 d D U P A 1
H5A H 0.669403 0.333640 0.563242 0.152 Uiso 0.697(6) 1 calc R . P A 1
H5B H 0.687119 0.395039 0.544755 0.152 Uiso 0.697(6) 1 calc R . P A 1
H5C H 0.702810 0.305553 0.549417 0.152 Uiso 0.697(6) 1 calc R . P A 1
C7 C 0.7375(3) 0.3013(5) 0.6137(2) 0.097(2) Uani 0.697(6) 1 d D U P A 1
H7A H 0.713165 0.285602 0.617604 0.145 Uiso 0.697(6) 1 calc R . P A 1
H7B H 0.746985 0.256929 0.604316 0.145 Uiso 0.697(6) 1 calc R . P A 1
H7C H 0.758748 0.316297 0.633673 0.145 Uiso 0.697(6) 1 calc R . P A 1
C10 C 0.7698(4) 0.6124(9) 0.7024(3) 0.121(2) Uani 0.342(7) 1 d D U P B 1
C11 C 0.8106(5) 0.5980(14) 0.6971(5) 0.122(3) Uani 0.342(7) 1 d D U P B 1
H11S H 0.809358 0.623322 0.677385 0.183 Uiso 0.342(7) 1 calc R . P B 1
H11T H 0.832995 0.620678 0.714758 0.183 Uiso 0.342(7) 1 calc R . P B 1
H11U H 0.814915 0.541109 0.695890 0.183 Uiso 0.342(7) 1 calc R . P B 1
C12 C 0.7723(6) 0.5717(14) 0.7340(4) 0.122(3) Uani 0.342(7) 1 d D U P B 1
H12A H 0.795287 0.593264 0.751429 0.184 Uiso 0.342(7) 1 calc R . P B 1
H12B H 0.747224 0.581828 0.737797 0.184 Uiso 0.342(7) 1 calc R . P B 1
H12C H 0.775844 0.514643 0.732406 0.184 Uiso 0.342(7) 1 calc R . P B 1
C13 C 0.7639(6) 0.7035(12) 0.7051(5) 0.123(3) Uani 0.342(7) 1 d D U P B 1
H13A H 0.762358 0.729507 0.685438 0.184 Uiso 0.342(7) 1 calc R . P B 1
H13B H 0.738822 0.713126 0.708961 0.184 Uiso 0.342(7) 1 calc R . P B 1
H13C H 0.786857 0.724995 0.722665 0.184 Uiso 0.342(7) 1 calc R . P B 1
C25 C 0.6646(3) 0.6163(7) 0.4943(2) 0.0622(18) Uani 0.595(18) 1 d D U P C 1
H25A H 0.652523 0.605923 0.471622 0.093 Uiso 0.595(18) 1 calc R . P C 1
H25B H 0.691524 0.639554 0.499308 0.093 Uiso 0.595(18) 1 calc R . P C 1
H25C H 0.666952 0.566657 0.505953 0.093 Uiso 0.595(18) 1 calc R . P C 1
C27 C 0.6330(4) 0.7544(4) 0.4857(2) 0.0613(18) Uani 0.595(18) 1 d D U P C 1
H27A H 0.620860 0.744244 0.462982 0.092 Uiso 0.595(18) 1 calc R . P C 1
H27B H 0.615740 0.790697 0.491981 0.092 Uiso 0.595(18) 1 calc R . P C 1
H27C H 0.659828 0.778125 0.490628 0.092 Uiso 0.595(18) 1 calc R . P C 1
C29 C 0.5946(2) 0.6380(8) 0.4974(2) 0.0654(18) Uani 0.595(18) 1 d D U P C 1
H29A H 0.581708 0.627030 0.474753 0.098 Uiso 0.595(18) 1 calc R . P C 1
H29B H 0.597552 0.588578 0.509252 0.098 Uiso 0.595(18) 1 calc R . P C 1
H29C H 0.577914 0.675040 0.503893 0.098 Uiso 0.595(18) 1 calc R . P C 1
C33 C 0.6739(7) 1.1121(6) 0.5355(6) 0.0779(19) Uani 0.236(9) 1 d D U P D 1
H33A H 0.683507 1.148268 0.522943 0.117 Uiso 0.236(9) 1 calc R . P D 1
H33B H 0.644203 1.111985 0.527366 0.117 Uiso 0.236(9) 1 calc R . P D 1
H33C H 0.683971 1.129465 0.557576 0.117 Uiso 0.236(9) 1 calc R . P D 1
C35 C 0.6729(7) 0.9971(13) 0.4986(2) 0.0786(19) Uani 0.236(9) 1 d D U P D 1
H35A H 0.683244 1.030822 0.485648 0.118 Uiso 0.236(9) 1 calc R . P D 1
H35B H 0.681587 0.942500 0.497730 0.118 Uiso 0.236(9) 1 calc R . P D 1
H35C H 0.643229 0.999463 0.490389 0.118 Uiso 0.236(9) 1 calc R . P D 1
C37 C 0.73681(18) 1.0256(14) 0.5466(5) 0.0771(19) Uani 0.236(9) 1 d D U P D 1
H37A H 0.746830 1.059536 0.533513 0.116 Uiso 0.236(9) 1 calc R . P D 1
H37B H 0.746930 1.045223 0.568342 0.116 Uiso 0.236(9) 1 calc R . P D 1
H37C H 0.746305 0.971410 0.546153 0.116 Uiso 0.236(9) 1 calc R . P D 1
C41 C 0.7350(3) 1.0691(4) 0.65678(18) 0.0798(19) Uani 0.709(11) 1 d D U P E 1
H41A H 0.710484 1.098559 0.644610 0.120 Uiso 0.709(11) 1 calc R . P E 1
H41B H 0.751305 1.100558 0.675035 0.120 Uiso 0.709(11) 1 calc R . P E 1
H41C H 0.750706 1.058086 0.643411 0.120 Uiso 0.709(11) 1 calc R . P E 1
C43 C 0.7614(2) 0.9421(5) 0.68772(18) 0.0764(18) Uani 0.709(11) 1 d D U P E 1
H43A H 0.777350 0.931178 0.674490 0.115 Uiso 0.709(11) 1 calc R . P E 1
H43B H 0.777707 0.973047 0.706160 0.115 Uiso 0.709(11) 1 calc R . P E 1
H43C H 0.753495 0.892071 0.694724 0.115 Uiso 0.709(11) 1 calc R . P E 1
C45 C 0.6972(2) 1.0073(6) 0.68915(17) 0.0729(18) Uani 0.709(11) 1 d D U P E 1
H45A H 0.672981 1.037256 0.676782 0.109 Uiso 0.709(11) 1 calc R . P E 1
H45B H 0.689145 0.957467 0.696154 0.109 Uiso 0.709(11) 1 calc R . P E 1
H45C H 0.713357 1.038443 0.707589 0.109 Uiso 0.709(11) 1 calc R . P E 1
C49 C 0.5394(2) 1.2238(5) 0.6090(2) 0.0656(16) Uani 0.661(8) 1 d D U P F 1
H49A H 0.516826 1.219740 0.588694 0.098 Uiso 0.661(8) 1 calc R . P F 1
H49B H 0.532341 1.196378 0.625265 0.098 Uiso 0.661(8) 1 calc R . P F 1
H49C H 0.544824 1.279594 0.614718 0.098 Uiso 0.661(8) 1 calc R . P F 1
C51 C 0.5886(3) 1.2271(4) 0.57971(17) 0.0620(16) Uani 0.661(8) 1 d D U P F 1
H51A H 0.612826 1.202474 0.578051 0.093 Uiso 0.661(8) 1 calc R . P F 1
H51B H 0.566016 1.221969 0.559534 0.093 Uiso 0.661(8) 1 calc R . P F 1
H51C H 0.593969 1.283191 0.584940 0.093 Uiso 0.661(8) 1 calc R . P F 1
C53 C 0.6141(2) 1.1908(5) 0.63801(15) 0.0742(18) Uani 0.661(8) 1 d D U P F 1
H53A H 0.637952 1.166188 0.635792 0.111 Uiso 0.661(8) 1 calc R . P F 1
H53B H 0.619848 1.246429 0.643893 0.111 Uiso 0.661(8) 1 calc R . P F 1
H53C H 0.607364 1.163212 0.654439 0.111 Uiso 0.661(8) 1 calc R . P F 1
C57 C 0.4566(4) 0.889(3) 0.5014(9) 0.075(7) Uani 0.36(8) 1 d D U P G 1
H57A H 0.444896 0.882600 0.517731 0.113 Uiso 0.36(8) 1 calc R . P G 1
H57B H 0.455763 0.945540 0.495728 0.113 Uiso 0.36(8) 1 calc R . P G 1
H57C H 0.440941 0.858704 0.482673 0.113 Uiso 0.36(8) 1 calc R . P G 1
C59 C 0.5038(14) 0.7723(10) 0.5249(12) 0.086(9) Uani 0.36(8) 1 d D U P G 1
H59A H 0.491471 0.767002 0.540965 0.130 Uiso 0.36(8) 1 calc R . P G 1
H59B H 0.489238 0.738805 0.506769 0.130 Uiso 0.36(8) 1 calc R . P G 1
H59C H 0.532185 0.755831 0.533846 0.130 Uiso 0.36(8) 1 calc R . P G 1
C61 C 0.5207(11) 0.871(3) 0.4885(7) 0.077(8) Uani 0.36(8) 1 d D U P G 1
H61A H 0.505051 0.840584 0.469577 0.116 Uiso 0.36(8) 1 calc R . P G 1
H61B H 0.520757 0.926633 0.483137 0.116 Uiso 0.36(8) 1 calc R . P G 1
H61C H 0.548626 0.850830 0.496728 0.116 Uiso 0.36(8) 1 calc R . P G 1
C65 C 0.3686(3) 0.9803(9) 0.6002(4) 0.086(2) Uani 0.416(13) 1 d D U P H 1
H65A H 0.347323 1.020281 0.596265 0.129 Uiso 0.416(13) 1 calc R . P H 1
H65B H 0.360939 0.942443 0.582719 0.129 Uiso 0.416(13) 1 calc R . P H 1
H65C H 0.372046 0.952414 0.619916 0.129 Uiso 0.416(13) 1 calc R . P H 1
C67 C 0.4045(5) 1.0665(10) 0.5719(3) 0.087(2) Uani 0.416(13) 1 d D U P H 1
H67A H 0.381864 1.103776 0.566954 0.130 Uiso 0.416(13) 1 calc R . P H 1
H67B H 0.429446 1.095440 0.574639 0.130 Uiso 0.416(13) 1 calc R . P H 1
H67C H 0.399117 1.028507 0.554575 0.130 Uiso 0.416(13) 1 calc R . P H 1
C69 C 0.4232(5) 1.0790(8) 0.6317(3) 0.088(2) Uani 0.416(13) 1 d D U P H 1
H69A H 0.401818 1.117809 0.629571 0.132 Uiso 0.416(13) 1 calc R . P H 1
H69B H 0.428716 1.048936 0.651290 0.132 Uiso 0.416(13) 1 calc R . P H 1
H69C H 0.447835 1.106475 0.632439 0.132 Uiso 0.416(13) 1 calc R . P H 1
C74 C 0.5504(6) 0.9228(12) 0.7390(3) 0.098(2) Uani 0.282(7) 1 d D U P I 1
H74A H 0.521276 0.914343 0.732970 0.147 Uiso 0.282(7) 1 calc R . P I 1
H74B H 0.564442 0.871751 0.743408 0.147 Uiso 0.282(7) 1 calc R . P I 1
H74C H 0.560276 0.956085 0.757890 0.147 Uiso 0.282(7) 1 calc R . P I 1
C76 C 0.5376(6) 1.0459(7) 0.7057(5) 0.097(2) Uani 0.282(7) 1 d D U P I 1
H76A H 0.542792 1.072767 0.688412 0.145 Uiso 0.282(7) 1 calc R . P I 1
H76B H 0.508445 1.038613 0.700041 0.145 Uiso 0.282(7) 1 calc R . P I 1
H76C H 0.548260 1.078102 0.724878 0.145 Uiso 0.282(7) 1 calc R . P I 1
C78 C 0.6050(3) 0.9774(14) 0.7213(5) 0.099(2) Uani 0.282(7) 1 d D U P I 1
H78A H 0.610454 1.003684 0.703992 0.148 Uiso 0.282(7) 1 calc R . P I 1
H78B H 0.614793 1.010691 0.740183 0.148 Uiso 0.282(7) 1 calc R . P I 1
H78C H 0.618960 0.926356 0.725701 0.148 Uiso 0.282(7) 1 calc R . P I 1
C81 C 0.4381(3) 0.7435(6) 0.72776(18) 0.0952(19) Uani 0.702(6) 1 d D U P J 1
H81A H 0.458139 0.701297 0.735945 0.143 Uiso 0.702(6) 1 calc R . P J 1
H81B H 0.452087 0.793758 0.728248 0.143 Uiso 0.702(6) 1 calc R . P J 1
H81C H 0.421502 0.747658 0.740852 0.143 Uiso 0.702(6) 1 calc R . P J 1
C83 C 0.3890(3) 0.6449(4) 0.6929(2) 0.0908(19) Uani 0.702(6) 1 d D U P J 1
H83A H 0.409105 0.602886 0.701071 0.136 Uiso 0.702(6) 1 calc R . P J 1
H83B H 0.372456 0.649098 0.706020 0.136 Uiso 0.702(6) 1 calc R . P J 1
H83C H 0.371601 0.632404 0.671131 0.136 Uiso 0.702(6) 1 calc R . P J 1
C85 C 0.3793(2) 0.7906(5) 0.6805(2) 0.0911(19) Uani 0.702(6) 1 d D U P J 1
H85A H 0.361430 0.792247 0.692679 0.137 Uiso 0.702(6) 1 calc R . P J 1
H85B H 0.393237 0.841439 0.682427 0.137 Uiso 0.702(6) 1 calc R . P J 1
H85C H 0.363248 0.780281 0.658293 0.137 Uiso 0.702(6) 1 calc R . P J 1
C89 C 0.3918(4) 0.5588(5) 0.5683(3) 0.091(2) Uani 0.460(7) 1 d D U P K 1
H89A H 0.382935 0.554030 0.586286 0.136 Uiso 0.460(7) 1 calc R . P K 1
H89B H 0.369601 0.543713 0.548901 0.136 Uiso 0.460(7) 1 calc R . P K 1
H89C H 0.414987 0.523771 0.571457 0.136 Uiso 0.460(7) 1 calc R . P K 1
C91 C 0.4184(3) 0.6528(9) 0.5370(2) 0.090(2) Uani 0.460(7) 1 d D U P K 1
H91A H 0.441708 0.618086 0.540286 0.134 Uiso 0.460(7) 1 calc R . P K 1
H91B H 0.396254 0.637286 0.517672 0.134 Uiso 0.460(7) 1 calc R . P K 1
H91C H 0.426152 0.707640 0.535114 0.134 Uiso 0.460(7) 1 calc R . P K 1
C93 C 0.3675(3) 0.7005(7) 0.5604(3) 0.090(2) Uani 0.460(7) 1 d D U P K 1
H93A H 0.358668 0.695861 0.578421 0.136 Uiso 0.460(7) 1 calc R . P K 1
H93B H 0.375218 0.755347 0.558500 0.136 Uiso 0.460(7) 1 calc R . P K 1
H93C H 0.345320 0.684993 0.541059 0.136 Uiso 0.460(7) 1 calc R . P K 1
C102 C 0.6336(2) 0.6409(5) 0.7561(2) 0.119(4) Uani 0.885(9) 1 d D U P L 1
H10A H 0.649691 0.605929 0.747951 0.179 Uiso 0.885(9) 1 calc R . P L 1
H10B H 0.627111 0.689451 0.743478 0.179 Uiso 0.885(9) 1 calc R . P L 1
H10C H 0.649197 0.654028 0.778125 0.179 Uiso 0.885(9) 1 calc R . P L 1
C104 C 0.6043(3) 0.5213(4) 0.77358(17) 0.118(4) Uani 0.885(9) 1 d D U P L 1
H10D H 0.620474 0.486701 0.765466 0.178 Uiso 0.885(9) 1 calc R . P L 1
H10E H 0.619755 0.534229 0.795698 0.178 Uiso 0.885(9) 1 calc R . P L 1
H10F H 0.579224 0.494221 0.772058 0.178 Uiso 0.885(9) 1 calc R . P L 1
C106 C 0.5684(2) 0.6533(4) 0.76662(17) 0.097(3) Uani 0.885(9) 1 d D U P L 1
H10G H 0.543319 0.626195 0.765171 0.145 Uiso 0.885(9) 1 calc R . P L 1
H10H H 0.583842 0.666467 0.788703 0.145 Uiso 0.885(9) 1 calc R . P L 1
H10I H 0.561756 0.701890 0.754056 0.145 Uiso 0.885(9) 1 calc R . P L 1
C4 C 0.7264(6) 0.3869(11) 0.5566(3) 0.096(2) Uani 0.303(6) 1 d D U P A 2
H4A H 0.739405 0.437461 0.555616 0.144 Uiso 0.303(6) 1 calc R . P A 2
H4B H 0.740887 0.344034 0.550626 0.144 Uiso 0.303(6) 1 calc R . P A 2
H4C H 0.698248 0.387950 0.541936 0.144 Uiso 0.303(6) 1 calc R . P A 2
C6 C 0.7071(6) 0.2927(6) 0.5924(5) 0.097(2) Uani 0.303(6) 1 d D U P A 2
H6A H 0.707958 0.284140 0.613957 0.146 Uiso 0.303(6) 1 calc R . P A 2
H6B H 0.678904 0.293639 0.577826 0.146 Uiso 0.303(6) 1 calc R . P A 2
H6C H 0.721543 0.249723 0.586516 0.146 Uiso 0.303(6) 1 calc R . P A 2
C8 C 0.7723(3) 0.3720(11) 0.6140(4) 0.097(2) Uani 0.303(6) 1 d D U P A 2
H8A H 0.785116 0.422619 0.612858 0.145 Uiso 0.303(6) 1 calc R . P A 2
H8B H 0.772949 0.363781 0.635537 0.145 Uiso 0.303(6) 1 calc R . P A 2
H8C H 0.786945 0.329059 0.608355 0.145 Uiso 0.303(6) 1 calc R . P A 2
C14 C 0.7675(2) 0.6033(5) 0.70533(17) 0.121(2) Uani 0.658(7) 1 d D U P B 2
C15 C 0.7983(3) 0.6641(7) 0.7010(3) 0.121(3) Uani 0.658(7) 1 d D U P B 2
H15A H 0.818957 0.676342 0.721665 0.182 Uiso 0.658(7) 1 calc R . P B 2
H15B H 0.811350 0.641384 0.687277 0.182 Uiso 0.658(7) 1 calc R . P B 2
H15C H 0.784053 0.712640 0.691507 0.182 Uiso 0.658(7) 1 calc R . P B 2
C16 C 0.7898(3) 0.5242(7) 0.7191(3) 0.124(3) Uani 0.658(7) 1 d D U P B 2
H16A H 0.811375 0.534624 0.739445 0.187 Uiso 0.658(7) 1 calc R . P B 2
H16B H 0.770466 0.486546 0.722044 0.187 Uiso 0.658(7) 1 calc R . P B 2
H16C H 0.801525 0.501991 0.704409 0.187 Uiso 0.658(7) 1 calc R . P B 2
C17 C 0.7479(3) 0.6378(7) 0.7284(3) 0.124(3) Uani 0.658(7) 1 d D U P B 2
H17A H 0.769219 0.651326 0.748517 0.186 Uiso 0.658(7) 1 calc R . P B 2
H17B H 0.732424 0.685439 0.719106 0.186 Uiso 0.658(7) 1 calc R . P B 2
H17C H 0.729797 0.598368 0.731992 0.186 Uiso 0.658(7) 1 calc R . P B 2
C26 C 0.6753(3) 0.6475(11) 0.4973(3) 0.0609(18) Uani 0.405(18) 1 d D U P C 2
H26A H 0.686771 0.600317 0.509817 0.091 Uiso 0.405(18) 1 calc R . P C 2
H26B H 0.667565 0.635093 0.474790 0.091 Uiso 0.405(18) 1 calc R . P C 2
H26C H 0.695538 0.689880 0.502923 0.091 Uiso 0.405(18) 1 calc R . P C 2
C28 C 0.6186(5) 0.7501(6) 0.4843(3) 0.062(2) Uani 0.405(18) 1 d D U P C 2
H28A H 0.606964 0.736012 0.461867 0.093 Uiso 0.405(18) 1 calc R . P C 2
H28B H 0.597337 0.771416 0.491042 0.093 Uiso 0.405(18) 1 calc R . P C 2
H28C H 0.639752 0.789951 0.487482 0.093 Uiso 0.405(18) 1 calc R . P C 2
C30 C 0.6054(4) 0.6070(8) 0.4962(3) 0.065(2) Uani 0.405(18) 1 d D U P C 2
H30A H 0.617504 0.560255 0.508796 0.097 Uiso 0.405(18) 1 calc R . P C 2
H30B H 0.581955 0.624153 0.501175 0.097 Uiso 0.405(18) 1 calc R . P C 2
H30C H 0.596688 0.593989 0.473726 0.097 Uiso 0.405(18) 1 calc R . P C 2
C34 C 0.6584(2) 1.0922(4) 0.5161(2) 0.0783(17) Uani 0.764(9) 1 d D U P D 2
H34A H 0.633588 1.067381 0.501749 0.117 Uiso 0.764(9) 1 calc R . P D 2
H34B H 0.652136 1.124454 0.531603 0.117 Uiso 0.764(9) 1 calc R . P D 2
H34C H 0.669963 1.125893 0.503899 0.117 Uiso 0.764(9) 1 calc R . P D 2
C36 C 0.6987(3) 0.9729(4) 0.50891(18) 0.0782(16) Uani 0.764(9) 1 d D U P D 2
H36A H 0.673425 0.949432 0.494649 0.117 Uiso 0.764(9) 1 calc R . P D 2
H36B H 0.710950 1.004613 0.496672 0.117 Uiso 0.764(9) 1 calc R . P D 2
H36C H 0.717420 0.930828 0.520019 0.117 Uiso 0.764(9) 1 calc R . P D 2
C38 C 0.7295(2) 1.0649(5) 0.55636(18) 0.0833(18) Uani 0.764(9) 1 d D U P D 2
H38A H 0.740990 1.099288 0.544437 0.125 Uiso 0.764(9) 1 calc R . P D 2
H38B H 0.723546 1.096115 0.572340 0.125 Uiso 0.764(9) 1 calc R . P D 2
H38C H 0.748861 1.023115 0.566730 0.125 Uiso 0.764(9) 1 calc R . P D 2
C42 C 0.7545(5) 1.0357(11) 0.6585(4) 0.0768(19) Uani 0.291(11) 1 d D U P E 2
H42A H 0.767001 0.999614 0.647778 0.115 Uiso 0.291(11) 1 calc R . P E 2
H42B H 0.741007 1.078793 0.644167 0.115 Uiso 0.291(11) 1 calc R . P E 2
H42C H 0.775436 1.057484 0.677322 0.115 Uiso 0.291(11) 1 calc R . P E 2
C44 C 0.7444(6) 0.9209(7) 0.6911(3) 0.073(2) Uani 0.291(11) 1 d D U P E 2
H44A H 0.756974 0.885012 0.680405 0.110 Uiso 0.291(11) 1 calc R . P E 2
H44B H 0.765307 0.942746 0.709977 0.110 Uiso 0.291(11) 1 calc R . P E 2
H44C H 0.724552 0.891776 0.697292 0.110 Uiso 0.291(11) 1 calc R . P E 2
C46 C 0.7029(5) 1.0467(10) 0.6854(4) 0.074(2) Uani 0.291(11) 1 d D U P E 2
H46A H 0.723899 1.070335 0.703721 0.110 Uiso 0.291(11) 1 calc R . P E 2
H46B H 0.688307 1.088491 0.670796 0.110 Uiso 0.291(11) 1 calc R . P E 2
H46C H 0.683894 1.017049 0.692404 0.110 Uiso 0.291(11) 1 calc R . P E 2
C50 C 0.5362(3) 1.2274(8) 0.5905(4) 0.065(2) Uani 0.339(8) 1 d D U P F 2
H50A H 0.515737 1.200710 0.596776 0.098 Uiso 0.339(8) 1 calc R . P F 2
H50B H 0.538593 1.282651 0.597456 0.098 Uiso 0.339(8) 1 calc R . P F 2
H50C H 0.528141 1.225472 0.567513 0.098 Uiso 0.339(8) 1 calc R . P F 2
C52 C 0.6106(4) 1.2269(8) 0.5964(4) 0.0677(17) Uani 0.339(8) 1 d D U P F 2
H52A H 0.611818 1.283016 0.602029 0.102 Uiso 0.339(8) 1 calc R . P F 2
H52B H 0.636942 1.202268 0.607512 0.102 Uiso 0.339(8) 1 calc R . P F 2
H52C H 0.603681 1.221685 0.573593 0.102 Uiso 0.339(8) 1 calc R . P F 2
C54 C 0.5902(5) 1.1865(9) 0.64269(14) 0.0680(18) Uani 0.339(8) 1 d D U P F 2
H54A H 0.569331 1.160097 0.648559 0.102 Uiso 0.339(8) 1 calc R . P F 2
H54B H 0.616026 1.158835 0.652424 0.102 Uiso 0.339(8) 1 calc R . P F 2
H54C H 0.593060 1.241371 0.650071 0.102 Uiso 0.339(8) 1 calc R . P F 2
C58 C 0.4553(3) 0.874(2) 0.5069(7) 0.098(6) Uani 0.64(8) 1 d D U P G 2
H58A H 0.449011 0.860434 0.525572 0.147 Uiso 0.64(8) 1 calc R . P G 2
H58B H 0.448485 0.929033 0.501185 0.147 Uiso 0.64(8) 1 calc R . P G 2
H58C H 0.439495 0.839579 0.489254 0.147 Uiso 0.64(8) 1 calc R . P G 2
C60 C 0.5136(11) 0.7734(6) 0.5249(6) 0.089(6) Uani 0.64(8) 1 d D U P G 2
H60A H 0.506499 0.761643 0.543377 0.134 Uiso 0.64(8) 1 calc R . P G 2
H60B H 0.499091 0.737116 0.507715 0.134 Uiso 0.64(8) 1 calc R . P G 2
H60C H 0.542785 0.766921 0.530378 0.134 Uiso 0.64(8) 1 calc R . P G 2
C62 C 0.5122(10) 0.8807(17) 0.4846(5) 0.076(5) Uani 0.64(8) 1 d D U P G 2
H62A H 0.495422 0.849193 0.466585 0.114 Uiso 0.64(8) 1 calc R . P G 2
H62B H 0.507309 0.937052 0.479707 0.114 Uiso 0.64(8) 1 calc R . P G 2
H62C H 0.540843 0.868820 0.489152 0.114 Uiso 0.64(8) 1 calc R . P G 2
C66 C 0.3706(3) 0.9735(6) 0.5834(3) 0.087(2) Uani 0.584(13) 1 d D U P H 2
H66A H 0.368636 0.926108 0.595193 0.131 Uiso 0.584(13) 1 calc R . P H 2
H66B H 0.346530 1.006410 0.579587 0.131 Uiso 0.584(13) 1 calc R . P H 2
H66C H 0.372384 0.957911 0.563205 0.131 Uiso 0.584(13) 1 calc R . P H 2
C68 C 0.4131(3) 1.0973(6) 0.5848(3) 0.087(2) Uani 0.584(13) 1 d D U P H 2
H68A H 0.389564 1.131427 0.581483 0.131 Uiso 0.584(13) 1 calc R . P H 2
H68B H 0.437811 1.125760 0.597164 0.131 Uiso 0.584(13) 1 calc R . P H 2
H68C H 0.414315 1.082326 0.564343 0.131 Uiso 0.584(13) 1 calc R . P H 2
C70 C 0.4079(4) 1.0435(8) 0.63597(18) 0.087(2) Uani 0.584(13) 1 d D U P H 2
H70A H 0.405443 0.995245 0.647072 0.131 Uiso 0.584(13) 1 calc R . P H 2
H70B H 0.432854 1.071273 0.648356 0.131 Uiso 0.584(13) 1 calc R . P H 2
H70C H 0.384603 1.077863 0.633177 0.131 Uiso 0.584(13) 1 calc R . P H 2
C73 C 0.5817(3) 0.8958(5) 0.7337(2) 0.101(2) Uani 0.718(7) 1 d D U P I 2
H73A H 0.562841 0.852463 0.732350 0.152 Uiso 0.718(7) 1 calc R . P I 2
H73B H 0.603583 0.876833 0.727114 0.152 Uiso 0.718(7) 1 calc R . P I 2
H73C H 0.593126 0.915014 0.755467 0.152 Uiso 0.718(7) 1 calc R . P I 2
C75 C 0.5250(2) 0.9935(6) 0.7229(2) 0.096(2) Uani 0.718(7) 1 d D U P I 2
H75A H 0.505905 0.950287 0.721232 0.144 Uiso 0.718(7) 1 calc R . P I 2
H75B H 0.536887 1.010951 0.744873 0.144 Uiso 0.718(7) 1 calc R . P I 2
H75C H 0.510667 1.037745 0.709615 0.144 Uiso 0.718(7) 1 calc R . P I 2
C77 C 0.5892(3) 1.0318(5) 0.7141(2) 0.099(2) Uani 0.718(7) 1 d D U P I 2
H77A H 0.610585 1.012822 0.706995 0.148 Uiso 0.718(7) 1 calc R . P I 2
H77B H 0.575029 1.076174 0.700858 0.148 Uiso 0.718(7) 1 calc R . P I 2
H77C H 0.601248 1.049380 0.736116 0.148 Uiso 0.718(7) 1 calc R . P I 2
C82 C 0.4197(6) 0.6684(9) 0.7220(3) 0.091(2) Uani 0.298(6) 1 d D U P J 2
H82A H 0.399453 0.676826 0.731775 0.137 Uiso 0.298(6) 1 calc R . P J 2
H82B H 0.418433 0.613440 0.714934 0.137 Uiso 0.298(6) 1 calc R . P J 2
H82C H 0.446690 0.679590 0.737431 0.137 Uiso 0.298(6) 1 calc R . P J 2
C84 C 0.3706(3) 0.6998(11) 0.6674(3) 0.092(2) Uani 0.298(6) 1 d D U P J 2
H84A H 0.348826 0.700682 0.675882 0.138 Uiso 0.298(6) 1 calc R . P J 2
H84B H 0.364202 0.736954 0.649684 0.138 Uiso 0.298(6) 1 calc R . P J 2
H84C H 0.373193 0.646392 0.660007 0.138 Uiso 0.298(6) 1 calc R . P J 2
C86 C 0.4073(6) 0.8100(5) 0.7037(4) 0.091(2) Uani 0.298(6) 1 d D U P J 2
H86A H 0.388646 0.811654 0.715258 0.137 Uiso 0.298(6) 1 calc R . P J 2
H86B H 0.433969 0.828880 0.717436 0.137 Uiso 0.298(6) 1 calc R . P J 2
H86C H 0.396903 0.843910 0.685038 0.137 Uiso 0.298(6) 1 calc R . P J 2
C90 C 0.4211(3) 0.5884(7) 0.5465(2) 0.091(2) Uani 0.540(7) 1 d D U P K 2
H90A H 0.442040 0.615358 0.540848 0.136 Uiso 0.540(7) 1 calc R . P K 2
H90B H 0.432853 0.541803 0.559364 0.136 Uiso 0.540(7) 1 calc R . P K 2
H90C H 0.399092 0.571871 0.527228 0.136 Uiso 0.540(7) 1 calc R . P K 2
C92 C 0.3857(3) 0.7190(5) 0.5449(2) 0.091(2) Uani 0.540(7) 1 d D U P K 2
H92A H 0.406599 0.745917 0.539205 0.137 Uiso 0.540(7) 1 calc R . P K 2
H92B H 0.363755 0.702040 0.525627 0.137 Uiso 0.540(7) 1 calc R . P K 2
H92C H 0.374990 0.755234 0.556737 0.137 Uiso 0.540(7) 1 calc R . P K 2
C94 C 0.3713(3) 0.6030(7) 0.5745(2) 0.090(2) Uani 0.540(7) 1 d D U P K 2
H94A H 0.360744 0.639137 0.586468 0.136 Uiso 0.540(7) 1 calc R . P K 2
H94B H 0.349246 0.586470 0.555203 0.136 Uiso 0.540(7) 1 calc R . P K 2
H94C H 0.383007 0.556401 0.587339 0.136 Uiso 0.540(7) 1 calc R . P K 2
C103 C 0.6376(5) 0.566(2) 0.7693(9) 0.082(14) Uani 0.115(9) 1 d D U P L 2
H10J H 0.654778 0.589322 0.758789 0.123 Uiso 0.115(9) 1 calc R . P L 2
H10K H 0.648365 0.580767 0.791732 0.123 Uiso 0.115(9) 1 calc R . P L 2
H10L H 0.637431 0.508669 0.767291 0.123 Uiso 0.115(9) 1 calc R . P L 2
C105 C 0.5667(9) 0.562(3) 0.7705(9) 0.11(2) Uani 0.115(9) 1 d D U P L 2
H10M H 0.539131 0.582566 0.760649 0.170 Uiso 0.115(9) 1 calc R . P L 2
H10N H 0.566490 0.504522 0.768433 0.170 Uiso 0.115(9) 1 calc R . P L 2
H10O H 0.577424 0.576620 0.792874 0.170 Uiso 0.115(9) 1 calc R . P L 2
C107 C 0.5942(13) 0.6897(4) 0.7569(11) 0.083(14) Uani 0.115(9) 1 d D U P L 2
H10P H 0.566517 0.709848 0.747059 0.124 Uiso 0.115(9) 1 calc R . P L 2
H10Q H 0.604928 0.704476 0.779226 0.124 Uiso 0.115(9) 1 calc R . P L 2
H10R H 0.611249 0.712533 0.746232 0.124 Uiso 0.115(9) 1 calc R . P L 2
I3 I 0.6282(7) 0.7850(13) 0.6642(7) 0.254(7) Uani 0.065(2) 1 d D U P M 1
I4 I 0.6747(10) 0.6938(16) 0.7111(7) 0.331(11) Uani 0.065(2) 1 d D U P M 1
I1 I 0.6105(6) 0.7425(13) 0.6618(7) 0.254(7) Uani 0.064(2) 1 d D U P N 2
I2 I 0.6898(7) 0.7514(19) 0.6944(8) 0.331(11) Uani 0.064(2) 1 d D U P N 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(2) . ?
Cr1 F8 1.918(2) . ?
Cr1 O1 1.953(3) . ?
Cr1 O3 1.962(3) . ?
Cr1 O30 1.950(3) . ?
Cr1 O32 1.958(3) . ?
Cr2 F1 1.901(2) . ?
Cr2 F2 1.913(2) . ?
Cr2 O2 1.953(3) . ?
Cr2 O4 1.959(3) . ?
Cr2 O5 1.951(3) . ?
Cr2 O7 1.951(3) . ?
Cr3 F2 1.909(2) . ?
Cr3 F3 1.908(2) . ?
Cr3 O6 1.951(3) . ?
Cr3 O8 1.965(3) . ?
Cr3 O9 1.954(3) . ?
Cr3 O11 1.957(3) . ?
Cr4 F3 1.908(2) . ?
Cr4 F4 1.921(2) . ?
Cr4 O10 1.959(3) . ?
Cr4 O12 1.968(3) . ?
Cr4 O13 1.946(3) . ?
Cr4 O15 1.952(3) . ?
Cr5 F4 1.915(2) . ?
Cr5 F5 1.914(2) . ?
Cr5 O14 1.944(3) . ?
Cr5 O16 1.943(3) . ?
Cr5 O17 1.946(3) . ?
Cr5 O19 1.957(3) . ?
Cr6 F5 1.907(2) . ?
Cr6 F6 1.907(2) . ?
Cr6 O18 1.947(3) . ?
Cr6 O20 1.951(4) . ?
Cr6 O21 1.954(4) . ?
Cr6 O23 1.955(3) . ?
Cr7 F6 1.908(2) . ?
Cr7 F7 1.900(2) . ?
Cr7 O22 1.949(3) . ?
Cr7 O24 1.960(3) . ?
Cr7 O25 1.957(3) . ?
Cr7 O27 1.957(3) . ?
Cr8 F7 1.912(2) . ?
Cr8 F8 1.917(2) . ?
Cr8 O26 1.946(3) . ?
Cr8 O28 1.960(3) . ?
Cr8 O29 1.957(3) . ?
Cr8 O31 1.956(3) . ?
O1 C1 1.261(6) . ?
O2 C1 1.250(6) . ?
O3 C9 1.253(6) . ?
O4 C9 1.245(6) . ?
O5 C18 1.249(5) . ?
O6 C18 1.256(5) . ?
O7 C23 1.261(5) . ?
O8 C23 1.256(5) . ?
O9 C31 1.259(5) . ?
O10 C31 1.251(5) . ?
O11 C39 1.250(5) . ?
O12 C39 1.256(5) . ?
O13 C47 1.251(6) . ?
O14 C47 1.250(6) . ?
O15 C55 1.254(5) . ?
O16 C55 1.252(5) . ?
O17 C63 1.233(6) . ?
O18 C63 1.237(6) . ?
O19 C71 1.244(6) . ?
O20 C71 1.250(6) . ?
O21 C79 1.225(6) . ?
O22 C79 1.246(6) . ?
O23 C87 1.245(6) . ?
O24 C87 1.253(5) . ?
O25 C95 1.254(5) . ?
O26 C95 1.250(5) . ?
O27 C100 1.257(5) . ?
O28 C100 1.260(5) . ?
O29 C108 1.248(5) . ?
O30 C108 1.263(5) . ?
O31 C113 1.264(5) . ?
O32 C113 1.253(5) . ?
C1 C2 1.522(4) . ?
C2 C3 1.522(4) . ?
C2 C5 1.523(4) . ?
C2 C7 1.523(4) . ?
C2 C4 1.523(4) . ?
C2 C6 1.522(4) . ?
C2 C8 1.523(4) . ?
C9 C10 1.534(11) . ?
C9 C14 1.533(6) . ?
C18 C19 1.525(6) . ?
C19 C20 1.530(8) . ?
C19 C21 1.531(9) . ?
C19 C22 1.523(8) . ?
C23 C24 1.527(3) . ?
C24 C25 1.527(3) . ?
C24 C27 1.528(3) . ?
C24 C29 1.528(3) . ?
C24 C26 1.529(3) . ?
C24 C28 1.527(3) . ?
C24 C30 1.528(3) . ?
C31 C32 1.529(4) . ?
C32 C33 1.529(4) . ?
C32 C35 1.529(4) . ?
C32 C37 1.529(4) . ?
C32 C34 1.529(4) . ?
C32 C36 1.530(4) . ?
C32 C38 1.528(4) . ?
C39 C40 1.528(3) . ?
C40 C41 1.528(4) . ?
C40 C43 1.524(3) . ?
C40 C45 1.528(3) . ?
C40 C42 1.528(4) . ?
C40 C44 1.529(4) . ?
C40 C46 1.527(4) . ?
C47 C48 1.525(3) . ?
C48 C49 1.523(3) . ?
C48 C51 1.527(3) . ?
C48 C53 1.524(4) . ?
C48 C50 1.526(4) . ?
C48 C52 1.524(4) . ?
C48 C54 1.526(4) . ?
C55 C56 1.528(4) . ?
C56 C57 1.528(4) . ?
C56 C59 1.528(4) . ?
C56 C61 1.528(4) . ?
C56 C58 1.528(4) . ?
C56 C60 1.528(4) . ?
C56 C62 1.528(4) . ?
C63 C64 1.529(4) . ?
C64 C65 1.529(4) . ?
C64 C67 1.530(4) . ?
C64 C69 1.529(4) . ?
C64 C66 1.530(4) . ?
C64 C68 1.529(4) . ?
C64 C70 1.530(4) . ?
C71 C72 1.517(4) . ?
C72 C74 1.515(4) . ?
C72 C76 1.519(5) . ?
C72 C78 1.516(5) . ?
C72 C73 1.520(4) . ?
C72 C75 1.516(4) . ?
C72 C77 1.514(4) . ?
C79 C80 1.512(4) . ?
C80 C81 1.513(4) . ?
C80 C83 1.512(4) . ?
C80 C85 1.511(4) . ?
C80 C82 1.512(4) . ?
C80 C84 1.513(4) . ?
C80 C86 1.512(4) . ?
C87 C88 1.520(4) . ?
C88 C89 1.521(4) . ?
C88 C91 1.519(4) . ?
C88 C93 1.520(4) . ?
C88 C90 1.520(4) . ?
C88 C92 1.521(4) . ?
C88 C94 1.519(4) . ?
C95 C96 1.506(7) . ?
C96 C97 1.486(10) . ?
C96 C98 1.564(10) . ?
C96 C99 1.513(9) . ?
C100 C101 1.519(3) . ?
C101 C102 1.519(4) . ?
C101 C104 1.519(4) . ?
C101 C106 1.518(4) . ?
C101 C103 1.518(4) . ?
C101 C105 1.519(4) . ?
C101 C107 1.519(4) . ?
C108 C109 1.525(6) . ?
C109 C110 1.530(7) . ?
C109 C111 1.522(7) . ?
C109 C112 1.523(7) . ?
C113 C114 1.524(6) . ?
C114 C115 1.523(8) . ?
C114 C116 1.517(7) . ?
C114 C117 1.533(7) . ?
C10 C11 1.534(11) . ?
C10 C12 1.534(11) . ?
C10 C13 1.534(11) . ?
C14 C15 1.532(6) . ?
C14 C16 1.533(6) . ?
C14 C17 1.533(6) . ?
I3 I4 2.610(14) . ?
I1 I2 2.611(15) . ?

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 89.39(10) . . ?
F1 Cr1 O1 93.58(12) . . ?
F1 Cr1 O3 90.39(11) . . ?
F1 Cr1 O30 177.98(12) . . ?
F1 Cr1 O32 85.13(11) . . ?
F8 Cr1 O1 176.37(12) . . ?
F8 Cr1 O3 90.46(12) . . ?
F8 Cr1 O30 90.60(11) . . ?
F8 Cr1 O32 90.52(11) . . ?
O1 Cr1 O3 91.61(14) . . ?
O1 Cr1 O32 87.65(13) . . ?
O30 Cr1 O1 86.51(13) . . ?
O30 Cr1 O3 87.60(13) . . ?
O30 Cr1 O32 96.89(13) . . ?
O32 Cr1 O3 175.39(13) . . ?
F1 Cr2 F2 89.15(10) . . ?
F1 Cr2 O2 91.71(12) . . ?
F1 Cr2 O4 91.18(11) . . ?
F1 Cr2 O5 177.77(12) . . ?
F1 Cr2 O7 90.49(11) . . ?
F2 Cr2 O2 178.56(12) . . ?
F2 Cr2 O4 89.00(12) . . ?
F2 Cr2 O5 92.28(12) . . ?
F2 Cr2 O7 91.00(12) . . ?
O2 Cr2 O4 92.14(14) . . ?
O5 Cr2 O2 86.90(13) . . ?
O5 Cr2 O4 87.13(13) . . ?
O7 Cr2 O2 87.83(14) . . ?
O7 Cr2 O4 178.33(13) . . ?
O7 Cr2 O5 91.20(13) . . ?
F2 Cr3 O6 89.85(12) . . ?
F2 Cr3 O8 92.54(11) . . ?
F2 Cr3 O9 176.95(12) . . ?
F2 Cr3 O11 90.02(12) . . ?
F3 Cr3 F2 89.92(10) . . ?
F3 Cr3 O6 179.58(13) . . ?
F3 Cr3 O8 88.95(11) . . ?
F3 Cr3 O9 93.12(12) . . ?
F3 Cr3 O11 91.44(12) . . ?
O6 Cr3 O8 91.42(14) . . ?
O6 Cr3 O9 87.11(14) . . ?
O6 Cr3 O11 88.20(14) . . ?
O9 Cr3 O8 87.72(13) . . ?
O9 Cr3 O11 89.70(14) . . ?
O11 Cr3 O8 177.41(14) . . ?
F3 Cr4 F4 89.80(10) . . ?
F3 Cr4 O10 91.78(12) . . ?
F3 Cr4 O12 91.25(11) . . ?
F3 Cr4 O13 177.39(12) . . ?
F3 Cr4 O15 87.57(11) . . ?
F4 Cr4 O10 178.13(12) . . ?
F4 Cr4 O12 90.23(12) . . ?
F4 Cr4 O13 92.09(12) . . ?
F4 Cr4 O15 90.47(12) . . ?
O10 Cr4 O12 90.72(14) . . ?
O13 Cr4 O10 86.35(14) . . ?
O13 Cr4 O12 86.95(13) . . ?
O13 Cr4 O15 94.21(13) . . ?
O15 Cr4 O10 88.61(14) . . ?
O15 Cr4 O12 178.62(14) . . ?
F4 Cr5 O14 90.52(13) . . ?
F4 Cr5 O16 90.66(12) . . ?
F4 Cr5 O17 175.32(13) . . ?
F4 Cr5 O19 89.95(13) . . ?
F5 Cr5 F4 92.13(10) . . ?
F5 Cr5 O14 176.36(13) . . ?
F5 Cr5 O16 87.44(12) . . ?
F5 Cr5 O17 92.44(13) . . ?
F5 Cr5 O19 90.21(13) . . ?
O14 Cr5 O17 84.96(15) . . ?
O14 Cr5 O19 87.29(16) . . ?
O16 Cr5 O14 95.03(15) . . ?
O16 Cr5 O17 88.54(15) . . ?
O16 Cr5 O19 177.59(15) . . ?
O17 Cr5 O19 91.03(16) . . ?
F5 Cr6 F6 90.54(10) . . ?
F5 Cr6 O18 92.70(13) . . ?
F5 Cr6 O20 90.69(13) . . ?
F5 Cr6 O21 178.05(13) . . ?
F5 Cr6 O23 90.77(13) . . ?
F6 Cr6 O18 176.67(14) . . ?
F6 Cr6 O20 89.88(13) . . ?
F6 Cr6 O21 91.07(13) . . ?
F6 Cr6 O23 92.23(12) . . ?
O18 Cr6 O20 90.85(17) . . ?
O18 Cr6 O21 85.71(16) . . ?
O18 Cr6 O23 86.97(17) . . ?
O20 Cr6 O21 88.22(17) . . ?
O20 Cr6 O23 177.43(16) . . ?
O21 Cr6 O23 90.26(17) . . ?
F6 Cr7 O22 92.03(13) . . ?
F6 Cr7 O24 91.99(12) . . ?
F6 Cr7 O25 178.50(13) . . ?
F6 Cr7 O27 89.25(12) . . ?
F7 Cr7 F6 89.16(10) . . ?
F7 Cr7 O22 178.31(13) . . ?
F7 Cr7 O24 90.87(13) . . ?
F7 Cr7 O25 91.84(13) . . ?
F7 Cr7 O27 90.48(11) . . ?
O22 Cr7 O24 90.29(16) . . ?
O22 Cr7 O25 87.00(15) . . ?
O22 Cr7 O27 88.33(15) . . ?
O25 Cr7 O24 86.87(16) . . ?
O27 Cr7 O24 178.18(15) . . ?
O27 Cr7 O25 91.86(15) . . ?
F7 Cr8 F8 90.84(10) . . ?
F7 Cr8 O26 92.65(11) . . ?
F7 Cr8 O28 90.22(11) . . ?
F7 Cr8 O29 177.15(12) . . ?
F7 Cr8 O31 85.16(11) . . ?
F8 Cr8 O26 175.82(12) . . ?
F8 Cr8 O28 89.89(12) . . ?
F8 Cr8 O29 90.11(11) . . ?
F8 Cr8 O31 90.13(11) . . ?
O26 Cr8 O28 92.39(14) . . ?
O26 Cr8 O29 86.51(12) . . ?
O26 Cr8 O31 87.87(13) . . ?
O29 Cr8 O28 87.09(13) . . ?
O31 Cr8 O28 175.38(13) . . ?
O31 Cr8 O29 97.52(13) . . ?
Cr2 F1 Cr1 123.82(11) . . ?
Cr3 F2 Cr2 123.27(12) . . ?
Cr3 F3 Cr4 124.22(12) . . ?
Cr5 F4 Cr4 124.27(12) . . ?
Cr6 F5 Cr5 124.57(12) . . ?
Cr6 F6 Cr7 124.43(12) . . ?
Cr7 F7 Cr8 125.39(12) . . ?
Cr8 F8 Cr1 124.84(12) . . ?
C1 O1 Cr1 133.4(3) . . ?
C1 O2 Cr2 130.6(3) . . ?
C9 O3 Cr1 129.1(3) . . ?
C9 O4 Cr2 134.7(3) . . ?
C18 O5 Cr2 133.6(3) . . ?
C18 O6 Cr3 129.0(3) . . ?
C23 O7 Cr2 128.6(3) . . ?
C23 O8 Cr3 135.2(3) . . ?
C31 O9 Cr3 135.1(3) . . ?
C31 O10 Cr4 131.0(3) . . ?
C39 O11 Cr3 130.2(3) . . ?
C39 O12 Cr4 135.8(3) . . ?
C47 O13 Cr4 133.4(3) . . ?
C47 O14 Cr5 134.2(3) . . ?
C55 O15 Cr4 132.5(3) . . ?
C55 O16 Cr5 134.1(3) . . ?
C63 O17 Cr5 135.7(3) . . ?
C63 O18 Cr6 133.5(3) . . ?
C71 O19 Cr5 133.7(3) . . ?
C71 O20 Cr6 135.3(3) . . ?
C79 O21 Cr6 135.3(3) . . ?
C79 O22 Cr7 134.7(3) . . ?
C87 O23 Cr6 135.4(3) . . ?
C87 O24 Cr7 133.9(3) . . ?
C95 O25 Cr7 134.3(3) . . ?
C95 O26 Cr8 135.1(3) . . ?
C100 O27 Cr7 135.3(3) . . ?
C100 O28 Cr8 133.3(3) . . ?
C108 O29 Cr8 134.3(3) . . ?
C108 O30 Cr1 132.9(3) . . ?
C113 O31 Cr8 131.1(3) . . ?
C113 O32 Cr1 130.9(3) . . ?
O1 C1 C2 116.6(4) . . ?
O2 C1 O1 126.1(4) . . ?
O2 C1 C2 117.4(4) . . ?
C1 C2 C5 105.5(5) . . ?
C1 C2 C8 100.8(8) . . ?
C3 C2 C1 110.1(5) . . ?
C3 C2 C5 109.8(3) . . ?
C3 C2 C7 109.9(3) . . ?
C7 C2 C1 111.9(5) . . ?
C7 C2 C5 109.6(3) . . ?
C4 C2 C1 112.6(8) . . ?
C4 C2 C8 109.6(3) . . ?
C6 C2 C1 113.8(8) . . ?
C6 C2 C4 109.8(3) . . ?
C6 C2 C8 109.7(3) . . ?
O3 C9 C10 122.3(7) . . ?
O3 C9 C14 113.7(5) . . ?
O4 C9 O3 126.7(4) . . ?
O4 C9 C10 111.0(6) . . ?
O4 C9 C14 119.6(5) . . ?
O5 C18 O6 126.0(4) . . ?
O5 C18 C19 118.5(4) . . ?
O6 C18 C19 115.4(4) . . ?
C18 C19 C20 107.6(5) . . ?
C18 C19 C21 107.8(5) . . ?
C20 C19 C21 109.0(6) . . ?
C22 C19 C18 110.5(4) . . ?
C22 C19 C20 110.6(5) . . ?
C22 C19 C21 111.2(6) . . ?
O7 C23 C24 116.8(4) . . ?
O8 C23 O7 125.0(4) . . ?
O8 C23 C24 118.1(4) . . ?
C23 C24 C25 109.2(5) . . ?
C23 C24 C27 109.4(5) . . ?
C23 C24 C29 107.6(5) . . ?
C23 C24 C26 100.3(6) . . ?
C23 C24 C30 112.2(6) . . ?
C25 C24 C27 110.2(3) . . ?
C25 C24 C29 110.3(3) . . ?
C29 C24 C27 110.0(3) . . ?
C28 C24 C23 113.4(7) . . ?
C28 C24 C26 110.2(3) . . ?
C28 C24 C30 110.4(3) . . ?
C30 C24 C26 110.0(3) . . ?
O9 C31 C32 115.9(4) . . ?
O10 C31 O9 125.5(4) . . ?
O10 C31 C32 118.6(4) . . ?
C31 C32 C33 106.3(9) . . ?
C31 C32 C35 109.4(9) . . ?
C31 C32 C37 110.3(9) . . ?
C31 C32 C34 111.3(5) . . ?
C31 C32 C36 107.8(5) . . ?
C33 C32 C37 110.2(3) . . ?
C35 C32 C33 110.3(3) . . ?
C35 C32 C37 110.3(3) . . ?
C34 C32 C36 110.2(3) . . ?
C38 C32 C31 106.6(4) . . ?
C38 C32 C34 110.5(3) . . ?
C38 C32 C36 110.3(3) . . ?
O11 C39 O12 126.0(4) . . ?
O11 C39 C40 118.5(4) . . ?
O12 C39 C40 115.4(4) . . ?
C39 C40 C41 106.7(4) . . ?
C39 C40 C42 106.3(7) . . ?
C39 C40 C44 102.7(7) . . ?
C43 C40 C39 112.8(4) . . ?
C43 C40 C41 110.1(3) . . ?
C43 C40 C45 110.0(3) . . ?
C45 C40 C39 107.9(4) . . ?
C45 C40 C41 109.3(3) . . ?
C42 C40 C44 109.4(3) . . ?
C46 C40 C39 118.9(8) . . ?
C46 C40 C42 109.7(3) . . ?
C46 C40 C44 109.5(3) . . ?
O13 C47 C48 117.4(4) . . ?
O14 C47 O13 125.2(4) . . ?
O14 C47 C48 117.4(4) . . ?
C47 C48 C51 109.8(4) . . ?
C47 C48 C50 108.4(6) . . ?
C47 C48 C54 101.7(6) . . ?
C49 C48 C47 111.6(5) . . ?
C49 C48 C51 109.9(3) . . ?
C49 C48 C53 110.6(3) . . ?
C53 C48 C47 105.1(4) . . ?
C53 C48 C51 109.7(3) . . ?
C50 C48 C54 109.6(3) . . ?
C52 C48 C47 116.5(7) . . ?
C52 C48 C50 110.1(3) . . ?
C52 C48 C54 110.1(3) . . ?
O15 C55 C56 117.5(4) . . ?
O16 C55 O15 125.1(4) . . ?
O16 C55 C56 117.3(4) . . ?
C55 C56 C57 110.8(17) . . ?
C55 C56 C59 106(2) . . ?
C55 C56 C58 110.5(11) . . ?
C55 C56 C60 102.3(11) . . ?
C59 C56 C57 110.6(3) . . ?
C61 C56 C55 107.8(17) . . ?
C61 C56 C57 110.6(3) . . ?
C61 C56 C59 110.6(3) . . ?
C60 C56 C58 110.6(3) . . ?
C62 C56 C55 111.9(11) . . ?
C62 C56 C58 110.6(3) . . ?
C62 C56 C60 110.6(3) . . ?
O17 C63 O18 125.9(4) . . ?
O17 C63 C64 116.9(4) . . ?
O18 C63 C64 117.1(4) . . ?
C63 C64 C65 114.2(7) . . ?
C63 C64 C67 106.6(7) . . ?
C63 C64 C69 104.3(6) . . ?
C63 C64 C66 105.9(5) . . ?
C63 C64 C70 106.4(5) . . ?
C65 C64 C67 110.5(3) . . ?
C65 C64 C69 110.5(3) . . ?
C67 C64 C69 110.5(3) . . ?
C66 C64 C70 110.4(3) . . ?
C68 C64 C63 112.9(6) . . ?
C68 C64 C66 110.6(3) . . ?
C68 C64 C70 110.5(3) . . ?
O19 C71 O20 125.5(4) . . ?
O19 C71 C72 118.6(5) . . ?
O20 C71 C72 115.9(5) . . ?
C71 C72 C76 97.6(8) . . ?
C71 C72 C73 108.5(5) . . ?
C74 C72 C71 119.6(9) . . ?
C74 C72 C76 108.7(4) . . ?
C74 C72 C78 109.3(4) . . ?
C78 C72 C71 112.1(9) . . ?
C78 C72 C76 108.5(4) . . ?
C75 C72 C71 109.0(5) . . ?
C75 C72 C73 108.2(4) . . ?
C77 C72 C71 112.6(5) . . ?
C77 C72 C73 108.6(4) . . ?
C77 C72 C75 110.0(4) . . ?
O21 C79 O22 125.1(4) . . ?
O21 C79 C80 118.1(4) . . ?
O22 C79 C80 116.7(4) . . ?
C79 C80 C81 105.0(5) . . ?
C79 C80 C83 111.5(5) . . ?
C79 C80 C82 116.4(8) . . ?
C79 C80 C84 100.5(8) . . ?
C79 C80 C86 111.3(8) . . ?
C83 C80 C81 109.1(3) . . ?
C85 C80 C79 111.8(5) . . ?
C85 C80 C81 109.5(3) . . ?
C85 C80 C83 109.7(3) . . ?
C82 C80 C84 109.4(3) . . ?
C82 C80 C86 109.5(3) . . ?
C86 C80 C84 109.3(3) . . ?
O23 C87 O24 124.8(4) . . ?
O23 C87 C88 117.6(4) . . ?
O24 C87 C88 117.6(4) . . ?
C87 C88 C89 109.6(6) . . ?
C87 C88 C92 111.1(5) . . ?
C91 C88 C87 109.8(6) . . ?
C91 C88 C89 109.3(3) . . ?
C91 C88 C93 109.6(3) . . ?
C93 C88 C87 109.4(6) . . ?
C93 C88 C89 109.1(3) . . ?
C90 C88 C87 109.0(5) . . ?
C90 C88 C92 109.1(3) . . ?
C94 C88 C87 108.7(5) . . ?
C94 C88 C90 109.5(3) . . ?
C94 C88 C92 109.4(3) . . ?
O25 C95 C96 117.4(4) . . ?
O26 C95 O25 125.0(4) . . ?
O26 C95 C96 117.5(5) . . ?
C95 C96 C98 105.2(5) . . ?
C95 C96 C99 111.6(5) . . ?
C97 C96 C95 110.9(5) . . ?
C97 C96 C98 106.0(7) . . ?
C97 C96 C99 114.3(7) . . ?
C99 C96 C98 108.3(6) . . ?
O27 C100 O28 125.2(4) . . ?
O27 C100 C101 118.8(4) . . ?
O28 C100 C101 116.1(4) . . ?
C102 C101 C100 107.2(4) . . ?
C102 C101 C104 109.4(3) . . ?
C104 C101 C100 109.1(4) . . ?
C106 C101 C100 111.7(4) . . ?
C106 C101 C102 109.8(3) . . ?
C106 C101 C104 109.6(3) . . ?
C103 C101 C100 116.6(15) . . ?
C103 C101 C105 109.6(3) . . ?
C103 C101 C107 109.6(4) . . ?
C105 C101 C100 103.2(16) . . ?
C105 C101 C107 109.6(3) . . ?
C107 C101 C100 107.9(17) . . ?
O29 C108 O30 125.1(4) . . ?
O29 C108 C109 118.4(4) . . ?
O30 C108 C109 116.5(4) . . ?
C108 C109 C110 104.6(4) . . ?
C111 C109 C108 111.1(4) . . ?
C111 C109 C110 109.5(4) . . ?
C111 C109 C112 110.1(4) . . ?
C112 C109 C108 110.8(4) . . ?
C112 C109 C110 110.7(5) . . ?
O31 C113 C114 118.0(4) . . ?
O32 C113 O31 123.8(4) . . ?
O32 C113 C114 118.1(4) . . ?
C113 C114 C117 103.9(4) . . ?
C115 C114 C113 111.5(4) . . ?
C115 C114 C117 109.2(5) . . ?
C116 C114 C113 111.7(4) . . ?
C116 C114 C115 110.5(5) . . ?
C116 C114 C117 109.9(5) . . ?
C9 C10 C11 109.4(12) . . ?
C9 C10 C13 107.8(11) . . ?
C12 C10 C9 113.0(11) . . ?
C12 C10 C11 108.9(7) . . ?
C12 C10 C13 108.9(7) . . ?
C13 C10 C11 108.8(7) . . ?
C9 C14 C15 111.7(7) . . ?
C9 C14 C16 106.1(7) . . ?
C9 C14 C17 110.0(7) . . ?
C15 C14 C16 109.7(4) . . ?
C15 C14 C17 109.7(4) . . ?
C16 C14 C17 109.5(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 2.049
_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_exp_54_3_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859932'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_exp_54_3_200_00     
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        179 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT910_exp_54_3_200_00     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         56 Note  
RESPONSE: eduction 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. 
;
# end Validation Reply Form
_audit_creation_date             2018-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_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         Cr8F8O32Br1C80H120
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                   34.7987(8)
_cell_length_b                   16.6176(3)
_cell_length_c                   44.7185(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.180(3)
_cell_angle_gamma                90
_cell_volume                     24112.6(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16113
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      26.6820
_cell_measurement_theta_min      3.4050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85152
_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    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9152
_exptl_crystal_size_max          0.15
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            60001
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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     -7.00  18.08   0.38   28.77    --   17.70  58.00 -61.00   66
  2  ω    -56.00  91.82   0.38   28.77    --   17.70  60.00 -90.00  389
  3  ω    -19.00  90.06   0.38   28.77    --   17.70  57.00   0.00  287
;
_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      0.0023255000
_diffrn_orient_matrix_UB_12      0.0307663000
_diffrn_orient_matrix_UB_13      -0.0102093000
_diffrn_orient_matrix_UB_21      -0.0184432000
_diffrn_orient_matrix_UB_22      0.0183410000
_diffrn_orient_matrix_UB_23      -0.0000933000
_diffrn_orient_matrix_UB_31      0.0114923000
_diffrn_orient_matrix_UB_32      0.0232316000
_diffrn_orient_matrix_UB_33      0.0136070000
_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                16364
_reflns_number_total             22824
_reflns_odcompleteness_completeness 86.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.93
_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         1.584
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         22824
_refine_ls_number_restraints     1620
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.001
_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)+(0.1028P)²+100.2247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C39 \\sim C37-C41 \\sim C39-C41 \\sim C40-C42 \\sim C40-C38 \\sim C42-C38
 with sigma of 0.004
 C36-C35 \\sim C36-C37 \\sim C36-C39 \\sim C36-C41 \\sim C36-C40 \\sim C36-C42
\\sim C36-C38
 with sigma of 0.002
 C73-C69 \\sim C73-C71 \\sim C69-C71 \\sim C72-C74 \\sim C72-C70 \\sim C74-C70
 with sigma of 0.004
 C68-C67 \\sim C68-C73 \\sim C68-C69 \\sim C68-C71 \\sim C68-C72 \\sim C68-C74
\\sim C68-C70
 with sigma of 0.002
 C49-C47 \\sim C49-C45 \\sim C47-C45 \\sim C46-C48 \\sim C46-C50 \\sim C48-C50
 with sigma of 0.004
 C44-C43 \\sim C44-C49 \\sim C44-C47 \\sim C44-C45 \\sim C44-C46 \\sim C44-C48
\\sim C44-C50
 with sigma of 0.002
 C19-C17 \\sim C19-C21 \\sim C17-C21 \\sim C16-C18 \\sim C16-C20 \\sim C18-C20
 with sigma of 0.004
 C15-C14 \\sim C15-C19 \\sim C15-C17 \\sim C15-C21 \\sim C15-C16 \\sim C15-C18
\\sim C15-C20
 with sigma of 0.002
 C56-C54 \\sim C56-C58 \\sim C54-C58 \\sim C57-C53 \\sim C57-C55 \\sim C53-C55
 with sigma of 0.004
 C52-C51 \\sim C52-C56 \\sim C52-C54 \\sim C52-C58 \\sim C52-C57 \\sim C52-C53
\\sim C52-C55
 with sigma of 0.002
 C63-C61 \\sim C63-C65 \\sim C61-C65 \\sim C62-C64 \\sim C62-C66 \\sim C64-C66
 with sigma of 0.004
 C60-C59 \\sim C60-C63 \\sim C60-C61 \\sim C60-C65 \\sim C60-C62 \\sim C60-C64
\\sim C60-C66
 with sigma of 0.002
 C99-C97 \\sim C99-C95 \\sim C97-C95 \\sim C98-C100 \\sim C98-C96 \\sim C100-C96
 with sigma of 0.004
 C94-C93 \\sim C94-C99 \\sim C94-C97 \\sim C94-C95 \\sim C94-C98 \\sim C94-C100
\\sim C94-C96
 with sigma of 0.002
 C34-C30 \\sim C34-C32 \\sim C30-C32 \\sim C29-C31 \\sim C29-C33 \\sim C31-C33
 with sigma of 0.004
 C28-C27 \\sim C28-C34 \\sim C28-C30 \\sim C28-C32 \\sim C28-C29 \\sim C28-C31
\\sim C28-C33
 with sigma of 0.002
 C5-C3 \\sim C5-C7 \\sim C3-C7 \\sim C8-C4 \\sim C8-C6 \\sim C4-C6
 with sigma of 0.004
 C2-C1 \\sim C2-C5 \\sim C2-C3 \\sim C2-C7 \\sim C2-C8 \\sim C2-C4 \\sim C2-C6
 with sigma of 0.002
 C110-C108 \\sim C110-C112 \\sim C108-C112 \\sim C109-C111 \\sim C109-C113
\\sim C111-C113
 with sigma of 0.004
 C107-C106 \\sim C107-C110 \\sim C107-C108 \\sim C107-C112 \\sim C107-C109
\\sim C107-C111 \\sim C107-
 C113
 with sigma of 0.002
 C89-C87 \\sim C89-C91 \\sim C87-C91 \\sim C92-C88 \\sim C92-C90 \\sim C88-C90
 with sigma of 0.004
 C86-C85 \\sim C86-C89 \\sim C86-C87 \\sim C86-C91 \\sim C86-C92 \\sim C86-C88
\\sim C86-C90
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C12 \\sim C10 \\sim C13 \\sim C11: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C57 \\sim C58 \\sim C53 \\sim C52 \\sim C54 \\sim C55 \\sim C56: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim C94: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
C39 \\sim C40 \\sim C36 \\sim C41 \\sim C42 \\sim C37 \\sim C38: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C44: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C34 \\sim C29 \\sim C28 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C21 \\sim C20 \\sim C15 \\sim C19 \\sim C18 \\sim C17 \\sim C16: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C61 \\sim C62 \\sim C60 \\sim C64 \\sim C65 \\sim C66 \\sim C63: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C71 \\sim C70 \\sim C69 \\sim C74 \\sim C73 \\sim C72 \\sim C68: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C8 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C110 \\sim C111 \\sim C107 \\sim C109 \\sim C108 \\sim C112 \\sim C113: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C92 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C86: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C24 \\sim C26 \\sim C25 \\sim C23: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 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
 C68, C69, C71, C73, C70, C72, C74
 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
 C15, C17, C19, C21, C16, C18, C20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C52, C54, C56, C58, C53, C55, C57
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C60, C61, C63, C65, C62, C64, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C94, C95, C97, C99, C96, C98, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C30, C32, C34, C29, C31, C33
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C107, C108, C110, C112, C109, C111, C113
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C86, C87, C89, C91, C88, C90, C92
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=
 Sof(C100)=Sof(H10M)=Sof(H10N)=Sof(H10O)=1-FVAR(1)
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=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(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(3)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(3)
 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(4)
 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(4)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-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)=FVAR(5)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(6)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(6)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=1-FVAR(7)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(7)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=1-FVAR(8)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(8)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(9)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(9)
 Sof(C109)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C111)=Sof(H11J)=Sof(H11K)=
 Sof(H11L)=Sof(C113)=Sof(H11M)=Sof(H11N)=Sof(H11O)=1-FVAR(10)
 Sof(C108)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C110)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C112)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(10)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(11)
6.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C103(H10A,H10B,H10C), C104(H10D,H10E,H10F), C105(H10G,H10H,H10I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C45(H45A,H45B,H45C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C),
 C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C95(H95A,H95B,
 H95C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C), C108(H10J,H10K,H10L),
 C110(H11D,H11E,H11F), C112(H11G,H11H,H11I), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
  C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C),
 C57(H57A,H57B,H57C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C96(H96A,H96B,H96C),
 C98(H98A,H98B,H98C), C100(H10M,H10N,H10O), C109(H10P,H10Q,H10R), C111(H11J,
 H11K,H11L), C113(H11M,H11N,H11O)
6.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C17(H17A,H17B,H17C)
;
_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 0.31163(2) 0.81786(4) 0.40972(2) 0.03634(18) Uani 1 1 d . . . . .
Cr2 Cr 0.38720(2) 0.95078(4) 0.41472(2) 0.03454(17) Uani 1 1 d . . . . .
Cr3 Cr 0.46978(2) 0.94748(4) 0.39101(2) 0.03756(18) Uani 1 1 d . . . . .
Cr4 Cr 0.51844(2) 0.80865(4) 0.36175(2) 0.03899(19) Uani 1 1 d . . . . .
Cr5 Cr 0.50178(2) 0.61247(4) 0.34091(2) 0.03848(19) Uani 1 1 d . . . . .
Cr6 Cr 0.42518(2) 0.48113(4) 0.33645(2) 0.03112(17) Uani 1 1 d . . . . .
Cr7 Cr 0.34087(2) 0.48462(4) 0.35827(2) 0.03331(17) Uani 1 1 d . . . . .
Cr8 Cr 0.30210(2) 0.61771(4) 0.39678(2) 0.03496(18) Uani 1 1 d . . . . .
F1 F 0.36743(7) 0.84376(13) 0.41590(6) 0.0348(5) Uani 1 1 d . . . . .
F2 F 0.41519(7) 0.91487(14) 0.38703(6) 0.0358(5) Uani 1 1 d . . . . .
F3 F 0.48536(7) 0.83880(14) 0.38598(6) 0.0354(5) Uani 1 1 d . . . . .
F4 F 0.48309(7) 0.71915(14) 0.34401(6) 0.0364(6) Uani 1 1 d . . . . .
F5 F 0.45982(7) 0.57163(14) 0.35491(6) 0.0358(6) Uani 1 1 d . . . . .
F6 F 0.37880(7) 0.53445(14) 0.34145(6) 0.0346(5) Uani 1 1 d . . . . .
F7 F 0.34602(7) 0.57590(14) 0.38554(6) 0.0347(5) Uani 1 1 d . . . . .
F8 F 0.31524(7) 0.72345(14) 0.38633(6) 0.0363(6) Uani 1 1 d . . . . .
O1 O 0.30484(11) 0.9133(2) 0.43319(9) 0.0530(9) Uani 1 1 d . . . . .
O2 O 0.36037(11) 0.9901(2) 0.44387(9) 0.0503(9) Uani 1 1 d . . . . .
O3 O 0.29148(10) 0.8795(2) 0.36968(8) 0.0503(9) Uani 1 1 d . . . . .
O4 O 0.33793(10) 0.97745(19) 0.37715(8) 0.0462(8) Uani 1 1 d . . . . .
O5 O 0.40486(11) 1.06191(19) 0.41314(9) 0.0508(9) Uani 1 1 d . . . . .
O6 O 0.45556(13) 1.0598(2) 0.39444(10) 0.0624(11) Uani 1 1 d . . . . .
O7 O 0.43536(10) 0.9224(2) 0.45240(7) 0.0437(8) Uani 1 1 d . . . . .
O8 O 0.48947(10) 0.9273(2) 0.43718(8) 0.0482(8) Uani 1 1 d . . . . .
O9 O 0.52445(12) 0.9883(2) 0.39632(10) 0.0610(11) Uani 1 1 d . . . . .
O10 O 0.55689(12) 0.8975(2) 0.37870(12) 0.0716(13) Uani 1 1 d . . . . .
O11 O 0.45115(12) 0.9640(2) 0.34458(9) 0.0563(10) Uani 1 1 d . . . . .
O12 O 0.48481(14) 0.8760(2) 0.32572(9) 0.0592(10) Uani 1 1 d . . . . .
O13 O 0.55281(13) 0.7813(2) 0.33676(11) 0.0678(12) Uani 1 1 d . . . . .
O14 O 0.54437(11) 0.6523(2) 0.32560(10) 0.0597(10) Uani 1 1 d . . . . .
O15 O 0.55425(11) 0.7441(2) 0.39784(9) 0.0569(10) Uani 1 1 d . . . . .
O16 O 0.54120(11) 0.6155(2) 0.38557(10) 0.0595(10) Uani 1 1 d . . . . .
O17 O 0.52251(11) 0.5040(2) 0.33822(11) 0.0645(11) Uani 1 1 d . . . . .
O18 O 0.47041(10) 0.41996(19) 0.33192(9) 0.0448(8) Uani 1 1 d . . . . .
O19 O 0.46402(11) 0.6082(2) 0.29615(8) 0.0482(8) Uani 1 1 d . . . . .
O20 O 0.41077(10) 0.5286(2) 0.29348(7) 0.0435(8) Uani 1 1 d . . . . .
O21 O 0.38966(9) 0.39027(18) 0.31567(8) 0.0409(7) Uani 1 1 d . . . . .
O22 O 0.33395(10) 0.39336(19) 0.32900(8) 0.0458(8) Uani 1 1 d . . . . .
O23 O 0.44238(9) 0.44125(17) 0.38076(8) 0.0380(7) Uani 1 1 d . . . . .
O24 O 0.38695(10) 0.43993(18) 0.39434(8) 0.0394(7) Uani 1 1 d . . . . .
O25 O 0.30387(11) 0.4276(2) 0.37518(9) 0.0520(9) Uani 1 1 d . . . . .
O26 O 0.28895(11) 0.5101(2) 0.40885(9) 0.0524(9) Uani 1 1 d . . . . .
O27 O 0.29411(10) 0.5359(2) 0.32465(8) 0.0543(9) Uani 1 1 d . . . . .
O28 O 0.26331(9) 0.6054(2) 0.35277(8) 0.0480(8) Uani 1 1 d . . . . .
O29 O 0.25558(10) 0.6575(2) 0.40739(9) 0.0486(9) Uani 1 1 d . . . . .
O30 O 0.25443(10) 0.7918(2) 0.40310(9) 0.0525(9) Uani 1 1 d . . . . .
O31 O 0.33948(11) 0.63069(19) 0.44142(8) 0.0454(8) Uani 1 1 d . . . . .
O32 O 0.33116(11) 0.76010(19) 0.45098(8) 0.0442(8) Uani 1 1 d . . . . .
C1 C 0.32704(16) 0.9721(3) 0.44625(12) 0.0455(12) Uani 1 1 d D . . . .
C2 C 0.31080(15) 1.0256(3) 0.46691(12) 0.0821(15) Uani 1 1 d D U . . .
C9 C 0.30442(16) 0.9443(3) 0.36202(12) 0.0456(12) Uani 1 1 d . . . . .
C10 C 0.2757(3) 0.9875(5) 0.3319(2) 0.1053(19) Uani 1 1 d . U . . .
C11 C 0.2612(3) 1.0639(6) 0.3443(2) 0.125(2) Uani 1 1 d . U . . .
H11A H 0.284734 1.094182 0.357422 0.187 Uiso 1 1 calc R . . . .
H11B H 0.244863 1.096230 0.326429 0.187 Uiso 1 1 calc R . . . .
H11C H 0.244906 1.048967 0.356780 0.187 Uiso 1 1 calc R . . . .
C12 C 0.2424(3) 0.9365(5) 0.3117(2) 0.119(2) Uani 1 1 d . U . . .
H12A H 0.226677 0.916807 0.323837 0.179 Uiso 1 1 calc R . . . .
H12B H 0.224889 0.967252 0.293740 0.179 Uiso 1 1 calc R . . . .
H12C H 0.253853 0.891962 0.304003 0.179 Uiso 1 1 calc R . . . .
C13 C 0.3005(3) 1.0185(5) 0.31246(19) 0.109(2) Uani 1 1 d . U . . .
H13A H 0.322465 1.052203 0.325749 0.164 Uiso 1 1 calc R . . . .
H13B H 0.311853 0.973873 0.304810 0.164 Uiso 1 1 calc R . . . .
H13C H 0.282889 1.049163 0.294546 0.164 Uiso 1 1 calc R . . . .
C14 C 0.42810(16) 1.0942(2) 0.40131(12) 0.0434(11) Uani 1 1 d D . . . .
C15 C 0.42232(15) 1.1846(2) 0.39397(11) 0.0710(13) Uani 1 1 d D U . . .
C22 C 0.47202(15) 0.9084(3) 0.45607(11) 0.0390(10) Uani 1 1 d . . . . .
C23 C 0.4975(2) 0.8602(4) 0.48593(16) 0.0839(15) Uani 1 1 d . U . . .
C24 C 0.5437(2) 0.8783(5) 0.49574(18) 0.098(2) Uani 1 1 d . U . . .
H24A H 0.548913 0.933245 0.502634 0.147 Uiso 1 1 calc R . . . .
H24B H 0.559104 0.843258 0.512988 0.147 Uiso 1 1 calc R . . . .
H24C H 0.552053 0.869616 0.477736 0.147 Uiso 1 1 calc R . . . .
C25 C 0.4838(2) 0.8783(5) 0.51411(15) 0.0883(18) Uani 1 1 d . U . . .
H25A H 0.490705 0.932912 0.520983 0.132 Uiso 1 1 calc GR . . . .
H25B H 0.497585 0.842451 0.531520 0.132 Uiso 1 1 calc GR . . . .
H25C H 0.454551 0.870968 0.507521 0.132 Uiso 1 1 calc GR . . . .
C26 C 0.4892(3) 0.7728(4) 0.47496(18) 0.098(2) Uani 1 1 d . U . . .
H26A H 0.498169 0.763787 0.457297 0.147 Uiso 1 1 calc R . . . .
H26B H 0.504028 0.737749 0.492370 0.147 Uiso 1 1 calc R . . . .
H26C H 0.460224 0.761962 0.468318 0.147 Uiso 1 1 calc R . . . .
C27 C 0.55436(15) 0.9633(3) 0.39080(12) 0.0460(12) Uani 1 1 d D . . . .
C28 C 0.59080(16) 1.0208(3) 0.39744(14) 0.0940(17) Uani 1 1 d D U . . .
C35 C 0.46038(16) 0.9327(3) 0.32272(11) 0.0471(12) Uani 1 1 d D . . . .
C36 C 0.44124(19) 0.9677(4) 0.28906(13) 0.104(2) Uani 1 1 d D U . . .
C43 C 0.55986(14) 0.7186(3) 0.32470(12) 0.0435(11) Uani 1 1 d D . . . .
C44 C 0.58911(17) 0.7244(3) 0.30655(15) 0.0921(17) Uani 1 1 d D U . . .
C51 C 0.56067(14) 0.6705(3) 0.40332(11) 0.0441(11) Uani 1 1 d D . . . .
C52 C 0.59573(16) 0.6471(4) 0.43432(12) 0.0896(16) Uani 1 1 d D U . . .
C59 C 0.50657(14) 0.4358(3) 0.33469(13) 0.0448(12) Uani 1 1 d D . . . .
C60 C 0.53480(13) 0.3634(2) 0.33598(12) 0.0761(14) Uani 1 1 d D U . . .
C67 C 0.42913(15) 0.5771(3) 0.28167(11) 0.0436(11) Uani 1 1 d D . . . .
C68 C 0.40689(17) 0.5978(3) 0.24625(11) 0.0897(16) Uani 1 1 d D U . . .
C75 C 0.35352(14) 0.3698(3) 0.31191(10) 0.0347(10) Uani 1 1 d . . . . .
C76 C 0.33059(15) 0.3150(3) 0.28383(11) 0.0444(11) Uani 1 1 d . . . . .
C77 C 0.3075(3) 0.3720(4) 0.25624(16) 0.094(3) Uani 1 1 d . . . . .
H77A H 0.326898 0.405358 0.251299 0.141 Uiso 1 1 calc R . . . .
H77B H 0.291944 0.341040 0.237670 0.141 Uiso 1 1 calc R . . . .
H77C H 0.289061 0.405241 0.262460 0.141 Uiso 1 1 calc R . . . .
C78 C 0.29983(18) 0.2621(4) 0.29169(14) 0.0644(16) Uani 1 1 d . . . . .
H78A H 0.285773 0.228178 0.273674 0.097 Uiso 1 1 calc R . . . .
H78B H 0.314163 0.229334 0.310018 0.097 Uiso 1 1 calc R . . . .
H78C H 0.280147 0.295408 0.296344 0.097 Uiso 1 1 calc R . . . .
C79 C 0.3610(2) 0.2618(4) 0.27498(16) 0.080(2) Uani 1 1 d . . . . .
H79A H 0.380402 0.295300 0.270029 0.120 Uiso 1 1 calc R . . . .
H79B H 0.375476 0.227473 0.292746 0.120 Uiso 1 1 calc R . . . .
H79C H 0.346158 0.229523 0.256650 0.120 Uiso 1 1 calc R . . . .
C80 C 0.42495(14) 0.4449(2) 0.40105(11) 0.0363(10) Uani 1 1 d . . . . .
C81 C 0.45191(18) 0.4620(3) 0.43622(13) 0.0531(13) Uani 1 1 d . . . . .
C82 C 0.4313(3) 0.4317(5) 0.45918(15) 0.097(3) Uani 1 1 d . . . . .
H82A H 0.429395 0.374116 0.458110 0.145 Uiso 1 1 calc R . . . .
H82B H 0.447409 0.447895 0.480679 0.145 Uiso 1 1 calc R . . . .
H82C H 0.404137 0.454336 0.453107 0.145 Uiso 1 1 calc R . . . .
C83 C 0.4949(2) 0.4251(5) 0.44441(17) 0.093(3) Uani 1 1 d . . . . .
H83A H 0.492708 0.367535 0.443225 0.140 Uiso 1 1 calc R . . . .
H83B H 0.506831 0.444015 0.429413 0.140 Uiso 1 1 calc R . . . .
H83C H 0.512096 0.440765 0.465720 0.140 Uiso 1 1 calc R . . . .
C84 C 0.4549(2) 0.5538(3) 0.43799(15) 0.0747(19) Uani 1 1 d . . . . .
H84A H 0.427795 0.576213 0.432830 0.112 Uiso 1 1 calc R . . . .
H84B H 0.471936 0.569767 0.459288 0.112 Uiso 1 1 calc R . . . .
H84C H 0.466672 0.573017 0.422981 0.112 Uiso 1 1 calc R . . . .
C85 C 0.28973(15) 0.4429(3) 0.39659(14) 0.0488(12) Uani 1 1 d D . . . .
C86 C 0.2732(2) 0.3714(3) 0.41029(17) 0.104(2) Uani 1 1 d D U . . .
C93 C 0.26604(17) 0.5781(4) 0.32750(13) 0.0620(15) Uani 1 1 d D . . . .
C94 C 0.2298(3) 0.5951(6) 0.29577(18) 0.190(5) Uani 1 1 d D U . . .
C101 C 0.23871(15) 0.7252(3) 0.40493(13) 0.0460(12) Uani 1 1 d . . . . .
C102 C 0.19425(18) 0.7277(4) 0.40442(18) 0.0687(18) Uani 1 1 d . . . . .
C103 C 0.16747(19) 0.7662(5) 0.3726(2) 0.097(3) Uani 1 1 d . . . . .
H10A H 0.177682 0.819138 0.371061 0.145 Uiso 1 1 calc R . . . .
H10B H 0.168400 0.733791 0.355120 0.145 Uiso 1 1 calc R . . . .
H10C H 0.139539 0.769965 0.371697 0.145 Uiso 1 1 calc R . . . .
C104 C 0.1946(3) 0.7817(5) 0.4327(2) 0.117(3) Uani 1 1 d . . . . .
H10D H 0.211407 0.757285 0.452547 0.176 Uiso 1 1 calc R . . . .
H10E H 0.205604 0.833572 0.430727 0.176 Uiso 1 1 calc R . . . .
H10F H 0.166969 0.787774 0.432251 0.176 Uiso 1 1 calc R . . . .
C105 C 0.1785(2) 0.6431(4) 0.4074(2) 0.096(3) Uani 1 1 d . . . . .
H10G H 0.195598 0.619681 0.427475 0.144 Uiso 1 1 calc R . . . .
H10H H 0.150641 0.646330 0.406663 0.144 Uiso 1 1 calc R . . . .
H10I H 0.179503 0.610156 0.390085 0.144 Uiso 1 1 calc R . . . .
C106 C 0.34320(14) 0.6897(3) 0.45955(10) 0.0406(11) Uani 1 1 d D . . . .
C107 C 0.36240(13) 0.6730(3) 0.49574(9) 0.0676(12) Uani 1 1 d D U . . .
C3 C 0.3209(8) 1.1118(6) 0.4602(7) 0.086(2) Uani 0.202(7) 1 d D U P A 1
H3A H 0.306110 1.124565 0.438095 0.129 Uiso 0.202(7) 1 calc R . P A 1
H3B H 0.312880 1.148352 0.473565 0.129 Uiso 0.202(7) 1 calc R . P A 1
H3C H 0.349946 1.116564 0.464854 0.129 Uiso 0.202(7) 1 calc R . P A 1
C5 C 0.3342(7) 1.0049(16) 0.5021(2) 0.086(2) Uani 0.202(7) 1 d D U P A 1
H5A H 0.363318 1.010150 0.506858 0.128 Uiso 0.202(7) 1 calc R . P A 1
H5B H 0.326055 1.041061 0.515511 0.128 Uiso 0.202(7) 1 calc R . P A 1
H5C H 0.328072 0.950628 0.506205 0.128 Uiso 0.202(7) 1 calc R . P A 1
C7 C 0.2644(2) 1.0174(16) 0.4592(6) 0.086(2) Uani 0.202(7) 1 d D U P A 1
H7A H 0.249846 1.030421 0.437109 0.129 Uiso 0.202(7) 1 calc R . P A 1
H7B H 0.258207 0.963108 0.463261 0.129 Uiso 0.202(7) 1 calc R . P A 1
H7C H 0.256189 1.053541 0.472567 0.129 Uiso 0.202(7) 1 calc R . P A 1
C17 C 0.4640(3) 1.2272(7) 0.4094(4) 0.073(2) Uani 0.378(9) 1 d D U P B 1
H17A H 0.470594 1.231336 0.432127 0.109 Uiso 0.378(9) 1 calc GR . P B 1
H17B H 0.462507 1.280093 0.400421 0.109 Uiso 0.378(9) 1 calc GR . P B 1
H17C H 0.485066 1.196761 0.405315 0.109 Uiso 0.378(9) 1 calc GR . P B 1
C19 C 0.3895(4) 1.2256(8) 0.4042(4) 0.0765(18) Uani 0.378(9) 1 d D U P B 1
H19A H 0.387972 1.281662 0.398720 0.115 Uiso 0.378(9) 1 calc R . P B 1
H19B H 0.363221 1.200751 0.393317 0.115 Uiso 0.378(9) 1 calc R . P B 1
H19C H 0.396765 1.219997 0.426944 0.115 Uiso 0.378(9) 1 calc R . P B 1
C21 C 0.4093(5) 1.1864(8) 0.35727(16) 0.0766(19) Uani 0.378(9) 1 d D U P B 1
H21A H 0.430018 1.160577 0.351158 0.115 Uiso 0.378(9) 1 calc R . P B 1
H21B H 0.383579 1.158418 0.347736 0.115 Uiso 0.378(9) 1 calc R . P B 1
H21C H 0.406096 1.241161 0.349994 0.115 Uiso 0.378(9) 1 calc R . P B 1
C30 C 0.6308(2) 0.9728(5) 0.4111(2) 0.100(2) Uani 0.795(7) 1 d D U P C 1
H30A H 0.631152 0.931427 0.396246 0.151 Uiso 0.795(7) 1 calc R . P C 1
H30B H 0.653891 1.008077 0.414697 0.151 Uiso 0.795(7) 1 calc R . P C 1
H30C H 0.632565 0.948631 0.431096 0.151 Uiso 0.795(7) 1 calc R . P C 1
C32 C 0.5896(3) 1.0871(5) 0.4208(2) 0.099(2) Uani 0.795(7) 1 d D U P C 1
H32A H 0.592432 1.063602 0.441071 0.148 Uiso 0.795(7) 1 calc R . P C 1
H32B H 0.611729 1.124245 0.423582 0.148 Uiso 0.795(7) 1 calc R . P C 1
H32C H 0.563738 1.115121 0.412292 0.148 Uiso 0.795(7) 1 calc R . P C 1
C34 C 0.5863(3) 1.0567(5) 0.36487(18) 0.102(2) Uani 0.795(7) 1 d D U P C 1
H34A H 0.587125 1.014314 0.350530 0.153 Uiso 0.795(7) 1 calc R . P C 1
H34B H 0.560448 1.084571 0.356170 0.153 Uiso 0.795(7) 1 calc R . P C 1
H34C H 0.608439 1.093695 0.367459 0.153 Uiso 0.795(7) 1 calc R . P C 1
C37 C 0.4111(3) 1.0361(6) 0.2867(3) 0.108(2) Uani 0.656(8) 1 d D U P D 1
H37A H 0.389622 1.017460 0.293643 0.162 Uiso 0.656(8) 1 calc R . P D 1
H37B H 0.425432 1.080003 0.300016 0.162 Uiso 0.656(8) 1 calc R . P D 1
H37C H 0.399295 1.053998 0.264813 0.162 Uiso 0.656(8) 1 calc R . P D 1
C39 C 0.4182(3) 0.9000(6) 0.2667(2) 0.110(2) Uani 0.656(8) 1 d D U P D 1
H39A H 0.436862 0.856471 0.267973 0.166 Uiso 0.656(8) 1 calc R . P D 1
H39B H 0.396146 0.881300 0.272987 0.166 Uiso 0.656(8) 1 calc R . P D 1
H39C H 0.407144 0.919717 0.245072 0.166 Uiso 0.656(8) 1 calc R . P D 1
C41 C 0.4752(3) 0.9979(7) 0.2779(3) 0.106(2) Uani 0.656(8) 1 d D U P D 1
H41A H 0.494331 0.955073 0.279394 0.160 Uiso 0.656(8) 1 calc R . P D 1
H41B H 0.463326 1.015861 0.256098 0.160 Uiso 0.656(8) 1 calc R . P D 1
H41C H 0.489464 1.041866 0.291302 0.160 Uiso 0.656(8) 1 calc R . P D 1
C45 C 0.5619(3) 0.7443(6) 0.2723(2) 0.100(2) Uani 0.689(6) 1 d D U P E 1
H45A H 0.541827 0.702380 0.264031 0.149 Uiso 0.689(6) 1 calc R . P E 1
H45B H 0.548057 0.794463 0.271916 0.149 Uiso 0.689(6) 1 calc R . P E 1
H45C H 0.578529 0.748490 0.259312 0.149 Uiso 0.689(6) 1 calc R . P E 1
C47 C 0.6112(3) 0.6457(5) 0.3066(2) 0.095(2) Uani 0.689(6) 1 d D U P E 1
H47A H 0.591349 0.603503 0.298488 0.142 Uiso 0.689(6) 1 calc R . P E 1
H47B H 0.627374 0.650849 0.293251 0.142 Uiso 0.689(6) 1 calc R . P E 1
H47C H 0.628987 0.633048 0.328111 0.142 Uiso 0.689(6) 1 calc R . P E 1
C49 C 0.6206(3) 0.7908(5) 0.3194(2) 0.095(2) Uani 0.689(6) 1 d D U P E 1
H49A H 0.606729 0.840732 0.319382 0.143 Uiso 0.689(6) 1 calc R . P E 1
H49B H 0.638375 0.778028 0.340877 0.143 Uiso 0.689(6) 1 calc R . P E 1
H49C H 0.636762 0.795830 0.306017 0.143 Uiso 0.689(6) 1 calc R . P E 1
C54 C 0.6101(4) 0.5620(6) 0.4304(3) 0.096(2) Uani 0.514(7) 1 d D U P F 1
H54A H 0.619713 0.561101 0.412814 0.144 Uiso 0.514(7) 1 calc R . P F 1
H54B H 0.632027 0.546348 0.449728 0.144 Uiso 0.514(7) 1 calc R . P F 1
H54C H 0.587463 0.525177 0.426178 0.144 Uiso 0.514(7) 1 calc R . P F 1
C56 C 0.5804(4) 0.6485(9) 0.4623(2) 0.094(2) Uani 0.514(7) 1 d D U P F 1
H56A H 0.557749 0.611683 0.458089 0.141 Uiso 0.514(7) 1 calc R . P F 1
H56B H 0.602327 0.632721 0.481648 0.141 Uiso 0.514(7) 1 calc R . P F 1
H56C H 0.571415 0.701834 0.464817 0.141 Uiso 0.514(7) 1 calc R . P F 1
C58 C 0.6318(3) 0.7056(7) 0.4410(3) 0.096(2) Uani 0.514(7) 1 d D U P F 1
H58A H 0.641356 0.704571 0.423334 0.144 Uiso 0.514(7) 1 calc R . P F 1
H58B H 0.622868 0.759001 0.443432 0.144 Uiso 0.514(7) 1 calc R . P F 1
H58C H 0.653780 0.689887 0.460263 0.144 Uiso 0.514(7) 1 calc R . P F 1
C61 C 0.5439(6) 0.3034(10) 0.3639(4) 0.078(2) Uani 0.305(13) 1 d D U P G 1
H61A H 0.561780 0.261726 0.361667 0.116 Uiso 0.305(13) 1 calc R . P G 1
H61B H 0.557107 0.331063 0.383881 0.116 Uiso 0.305(13) 1 calc R . P G 1
H61C H 0.518584 0.280024 0.363675 0.116 Uiso 0.305(13) 1 calc R . P G 1
C63 C 0.5753(3) 0.3997(11) 0.3353(5) 0.075(2) Uani 0.305(13) 1 d D U P G 1
H63A H 0.569124 0.436928 0.317743 0.113 Uiso 0.305(13) 1 calc R . P G 1
H63B H 0.589360 0.427268 0.355063 0.113 Uiso 0.305(13) 1 calc R . P G 1
H63C H 0.592472 0.357344 0.332513 0.113 Uiso 0.305(13) 1 calc R . P G 1
C65 C 0.5110(5) 0.3218(12) 0.3038(3) 0.084(2) Uani 0.305(13) 1 d D U P G 1
H65A H 0.505513 0.359953 0.286644 0.126 Uiso 0.305(13) 1 calc R . P G 1
H65B H 0.527135 0.278241 0.300519 0.126 Uiso 0.305(13) 1 calc R . P G 1
H65C H 0.485357 0.301190 0.304177 0.126 Uiso 0.305(13) 1 calc R . P G 1
C69 C 0.3672(2) 0.6418(5) 0.2437(2) 0.0983(19) Uani 0.795(7) 1 d D U P H 1
H69A H 0.350866 0.607874 0.251849 0.147 Uiso 0.795(7) 1 calc R . P H 1
H69B H 0.373893 0.690569 0.255986 0.147 Uiso 0.795(7) 1 calc R . P H 1
H69C H 0.351819 0.654435 0.221636 0.147 Uiso 0.795(7) 1 calc R . P H 1
C71 C 0.3957(3) 0.5209(5) 0.2261(2) 0.0955(19) Uani 0.795(7) 1 d D U P H 1
H71A H 0.379443 0.486658 0.234212 0.143 Uiso 0.795(7) 1 calc R . P H 1
H71B H 0.380190 0.534475 0.204208 0.143 Uiso 0.795(7) 1 calc R . P H 1
H71C H 0.420459 0.493243 0.227380 0.143 Uiso 0.795(7) 1 calc R . P H 1
C73 C 0.4328(3) 0.6520(5) 0.2332(2) 0.0915(18) Uani 0.795(7) 1 d D U P H 1
H73A H 0.417695 0.663469 0.211017 0.137 Uiso 0.795(7) 1 calc R . P H 1
H73B H 0.438842 0.701415 0.245153 0.137 Uiso 0.795(7) 1 calc R . P H 1
H73C H 0.458053 0.625142 0.235346 0.137 Uiso 0.795(7) 1 calc R . P H 1
C87 C 0.2865(6) 0.2894(6) 0.4013(5) 0.109(3) Uani 0.331(8) 1 d D U P I 1
H87A H 0.278914 0.286233 0.378439 0.164 Uiso 0.331(8) 1 calc R . P I 1
H87B H 0.315840 0.283700 0.411408 0.164 Uiso 0.331(8) 1 calc R . P I 1
H87C H 0.273093 0.247050 0.408410 0.164 Uiso 0.331(8) 1 calc R . P I 1
C89 C 0.2263(3) 0.3828(11) 0.3934(5) 0.109(3) Uani 0.331(8) 1 d D U P I 1
H89A H 0.219245 0.378827 0.370585 0.163 Uiso 0.331(8) 1 calc R . P I 1
H89B H 0.212044 0.341845 0.400384 0.163 Uiso 0.331(8) 1 calc R . P I 1
H89C H 0.218512 0.434826 0.398586 0.163 Uiso 0.331(8) 1 calc R . P I 1
C91 C 0.2851(6) 0.3776(11) 0.4469(2) 0.109(2) Uani 0.331(8) 1 d D U P I 1
H91A H 0.276639 0.428990 0.452212 0.164 Uiso 0.331(8) 1 calc R . P I 1
H91B H 0.271681 0.335582 0.454161 0.164 Uiso 0.331(8) 1 calc R . P I 1
H91C H 0.314428 0.372232 0.457158 0.164 Uiso 0.331(8) 1 calc R . P I 1
C95 C 0.1997(6) 0.5402(14) 0.3048(6) 0.193(5) Uani 0.359(9) 1 d D U P J 1
H95A H 0.208826 0.485361 0.305983 0.289 Uiso 0.359(9) 1 calc R . P J 1
H95B H 0.199015 0.556355 0.325185 0.289 Uiso 0.359(9) 1 calc R . P J 1
H95C H 0.172576 0.544758 0.288728 0.289 Uiso 0.359(9) 1 calc R . P J 1
C97 C 0.2319(8) 0.5684(15) 0.2633(3) 0.192(5) Uani 0.359(9) 1 d D U P J 1
H97A H 0.240873 0.513420 0.264767 0.288 Uiso 0.359(9) 1 calc R . P J 1
H97B H 0.205087 0.573150 0.246829 0.288 Uiso 0.359(9) 1 calc R . P J 1
H97C H 0.251028 0.602006 0.258083 0.288 Uiso 0.359(9) 1 calc R . P J 1
C99 C 0.2153(8) 0.6837(9) 0.2938(5) 0.192(5) Uani 0.359(9) 1 d D U P J 1
H99A H 0.214087 0.699694 0.314013 0.288 Uiso 0.359(9) 1 calc R . P J 1
H99B H 0.234415 0.717537 0.288625 0.288 Uiso 0.359(9) 1 calc R . P J 1
H99C H 0.188474 0.688682 0.277371 0.288 Uiso 0.359(9) 1 calc R . P J 1
C108 C 0.3356(4) 0.6132(7) 0.5057(3) 0.0719(18) Uani 0.537(19) 1 d D U P K 1
H10J H 0.347795 0.603156 0.528345 0.108 Uiso 0.537(19) 1 calc R . P K 1
H10K H 0.308493 0.635397 0.500798 0.108 Uiso 0.537(19) 1 calc R . P K 1
H10L H 0.333593 0.563594 0.494242 0.108 Uiso 0.537(19) 1 calc R . P K 1
C110 C 0.3663(5) 0.7525(5) 0.5142(3) 0.0717(19) Uani 0.537(19) 1 d D U P K 1
H11D H 0.378276 0.742262 0.536820 0.107 Uiso 0.537(19) 1 calc R . P K 1
H11E H 0.383551 0.789046 0.508103 0.107 Uiso 0.537(19) 1 calc R . P K 1
H11F H 0.339465 0.775932 0.509195 0.107 Uiso 0.537(19) 1 calc R . P K 1
C112 C 0.4054(3) 0.6370(9) 0.5022(3) 0.0743(18) Uani 0.537(19) 1 d D U P K 1
H11G H 0.418435 0.625710 0.524659 0.112 Uiso 0.537(19) 1 calc R . P K 1
H11H H 0.402699 0.588135 0.490175 0.112 Uiso 0.537(19) 1 calc R . P K 1
H11I H 0.421793 0.674791 0.495764 0.112 Uiso 0.537(19) 1 calc R . P K 1
C4 C 0.3410(2) 1.0929(4) 0.4833(2) 0.0855(18) Uani 0.798(7) 1 d D U P A 2
H4A H 0.366561 1.069937 0.497075 0.128 Uiso 0.798(7) 1 calc R . P A 2
H4B H 0.345839 1.125647 0.467284 0.128 Uiso 0.798(7) 1 calc R . P A 2
H4C H 0.329571 1.125530 0.495720 0.128 Uiso 0.798(7) 1 calc R . P A 2
C6 C 0.3033(3) 0.9729(5) 0.49232(18) 0.0859(17) Uani 0.798(7) 1 d D U P A 2
H6A H 0.284328 0.930659 0.481989 0.129 Uiso 0.798(7) 1 calc R . P A 2
H6B H 0.328915 0.949829 0.505992 0.129 Uiso 0.798(7) 1 calc R . P A 2
H6C H 0.291948 1.005148 0.504920 0.129 Uiso 0.798(7) 1 calc R . P A 2
C8 C 0.2700(2) 1.0616(5) 0.44484(19) 0.0914(19) Uani 0.798(7) 1 d D U P A 2
H8A H 0.251138 1.019042 0.434649 0.137 Uiso 0.798(7) 1 calc R . P A 2
H8B H 0.258411 1.094162 0.457233 0.137 Uiso 0.798(7) 1 calc R . P A 2
H8C H 0.274679 1.094280 0.428797 0.137 Uiso 0.798(7) 1 calc R . P A 2
C16 C 0.4609(2) 1.2228(5) 0.3909(3) 0.0742(17) Uani 0.622(9) 1 d D U P B 2
H16A H 0.483446 1.218776 0.411092 0.111 Uiso 0.622(9) 1 calc R . P B 2
H16B H 0.467768 1.195065 0.374717 0.111 Uiso 0.622(9) 1 calc R . P B 2
H16C H 0.455574 1.278413 0.385122 0.111 Uiso 0.622(9) 1 calc R . P B 2
C18 C 0.4117(3) 1.2267(5) 0.4206(2) 0.0717(18) Uani 0.622(9) 1 d D U P B 2
H18A H 0.387521 1.202465 0.422305 0.108 Uiso 0.622(9) 1 calc R . P B 2
H18B H 0.434325 1.221311 0.440618 0.108 Uiso 0.622(9) 1 calc R . P B 2
H18C H 0.406525 1.282764 0.415465 0.108 Uiso 0.622(9) 1 calc R . P B 2
C20 C 0.3857(3) 1.1902(5) 0.36205(19) 0.0813(19) Uani 0.622(9) 1 d D U P B 2
H20A H 0.361874 1.166016 0.364386 0.122 Uiso 0.622(9) 1 calc R . P B 2
H20B H 0.380059 1.245643 0.356108 0.122 Uiso 0.622(9) 1 calc R . P B 2
H20C H 0.392253 1.162295 0.345703 0.122 Uiso 0.622(9) 1 calc R . P B 2
C29 C 0.6175(6) 1.0028(16) 0.3776(5) 0.098(2) Uani 0.205(7) 1 d D U P C 2
H29A H 0.601344 1.009416 0.355223 0.146 Uiso 0.205(7) 1 calc R . P C 2
H29B H 0.640431 1.039286 0.383572 0.146 Uiso 0.205(7) 1 calc R . P C 2
H29C H 0.627438 0.948521 0.381491 0.146 Uiso 0.205(7) 1 calc R . P C 2
C31 C 0.6158(7) 1.0108(16) 0.4332(2) 0.099(2) Uani 0.205(7) 1 d D U P C 2
H31A H 0.598643 1.022279 0.445314 0.148 Uiso 0.205(7) 1 calc R . P C 2
H31B H 0.625765 0.956492 0.437319 0.148 Uiso 0.205(7) 1 calc R . P C 2
H31C H 0.638758 1.047256 0.439400 0.148 Uiso 0.205(7) 1 calc R . P C 2
C33 C 0.5730(7) 1.1058(7) 0.3905(7) 0.099(2) Uani 0.205(7) 1 d D U P C 2
H33A H 0.556315 1.116175 0.403142 0.149 Uiso 0.205(7) 1 calc R . P C 2
H33B H 0.595059 1.144186 0.395861 0.149 Uiso 0.205(7) 1 calc R . P C 2
H33C H 0.556345 1.110464 0.368159 0.149 Uiso 0.205(7) 1 calc R . P C 2
C38 C 0.3955(3) 0.9845(13) 0.2810(4) 0.108(2) Uani 0.344(8) 1 d D U P D 2
H38A H 0.391657 1.010754 0.298805 0.162 Uiso 0.344(8) 1 calc R . P D 2
H38B H 0.385534 1.018567 0.262431 0.162 Uiso 0.344(8) 1 calc R . P D 2
H38C H 0.380572 0.934615 0.276617 0.162 Uiso 0.344(8) 1 calc R . P D 2
C40 C 0.4469(6) 0.9261(11) 0.2606(3) 0.108(2) Uani 0.344(8) 1 d D U P D 2
H40A H 0.432918 0.956135 0.241403 0.163 Uiso 0.344(8) 1 calc R . P D 2
H40B H 0.475757 0.923099 0.264031 0.163 Uiso 0.344(8) 1 calc R . P D 2
H40C H 0.435665 0.872711 0.258420 0.163 Uiso 0.344(8) 1 calc R . P D 2
C42 C 0.4641(6) 1.0479(7) 0.2948(4) 0.107(2) Uani 0.344(8) 1 d D U P D 2
H42A H 0.460759 1.074786 0.312729 0.160 Uiso 0.344(8) 1 calc R . P D 2
H42B H 0.492885 1.038482 0.299322 0.160 Uiso 0.344(8) 1 calc R . P D 2
H42C H 0.453113 1.081010 0.276042 0.160 Uiso 0.344(8) 1 calc R . P D 2
C46 C 0.5805(6) 0.6676(9) 0.2783(3) 0.096(2) Uani 0.311(6) 1 d D U P E 2
H46A H 0.600540 0.675896 0.268512 0.144 Uiso 0.311(6) 1 calc R . P E 2
H46B H 0.582015 0.613003 0.285709 0.144 Uiso 0.311(6) 1 calc R . P E 2
H46C H 0.553416 0.677916 0.262956 0.144 Uiso 0.311(6) 1 calc R . P E 2
C48 C 0.6297(3) 0.7011(12) 0.3324(3) 0.096(2) Uani 0.311(6) 1 d D U P E 2
H48A H 0.635435 0.736820 0.350349 0.145 Uiso 0.311(6) 1 calc R . P E 2
H48B H 0.628023 0.646861 0.339181 0.145 Uiso 0.311(6) 1 calc R . P E 2
H48C H 0.651441 0.704906 0.323972 0.145 Uiso 0.311(6) 1 calc R . P E 2
C50 C 0.5927(6) 0.8095(6) 0.2956(4) 0.095(2) Uani 0.311(6) 1 d D U P E 2
H50A H 0.598148 0.845855 0.313300 0.143 Uiso 0.311(6) 1 calc R . P E 2
H50B H 0.614808 0.812122 0.287559 0.143 Uiso 0.311(6) 1 calc R . P E 2
H50C H 0.567333 0.824428 0.278837 0.143 Uiso 0.311(6) 1 calc R . P E 2
C53 C 0.6298(3) 0.6070(8) 0.4256(3) 0.095(2) Uani 0.486(7) 1 d D U P F 2
H53A H 0.640024 0.644168 0.413848 0.142 Uiso 0.486(7) 1 calc R . P F 2
H53B H 0.651901 0.591269 0.444905 0.142 Uiso 0.486(7) 1 calc R . P F 2
H53C H 0.618994 0.560220 0.412725 0.142 Uiso 0.486(7) 1 calc R . P F 2
C55 C 0.5794(4) 0.5880(8) 0.4531(3) 0.095(2) Uani 0.486(7) 1 d D U P F 2
H55A H 0.557990 0.613352 0.458539 0.143 Uiso 0.486(7) 1 calc R . P F 2
H55B H 0.568522 0.541252 0.440223 0.143 Uiso 0.486(7) 1 calc R . P F 2
H55C H 0.601430 0.572301 0.472402 0.143 Uiso 0.486(7) 1 calc R . P F 2
C57 C 0.6130(4) 0.7215(6) 0.4549(3) 0.096(2) Uani 0.486(7) 1 d D U P F 2
H57A H 0.591639 0.746735 0.460401 0.144 Uiso 0.486(7) 1 calc R . P F 2
H57B H 0.635104 0.705764 0.474199 0.144 Uiso 0.486(7) 1 calc R . P F 2
H57C H 0.623257 0.758728 0.443161 0.144 Uiso 0.486(7) 1 calc R . P F 2
C62 C 0.5526(3) 0.3430(6) 0.37210(17) 0.0782(19) Uani 0.695(13) 1 d D U P G 2
H62A H 0.530499 0.329752 0.379282 0.117 Uiso 0.695(13) 1 calc R . P G 2
H62B H 0.570935 0.297849 0.375568 0.117 Uiso 0.695(13) 1 calc R . P G 2
H62C H 0.567432 0.388547 0.383886 0.117 Uiso 0.695(13) 1 calc R . P G 2
C64 C 0.5699(2) 0.3848(6) 0.3240(2) 0.0766(19) Uani 0.695(13) 1 d D U P G 2
H64A H 0.586626 0.338070 0.325284 0.115 Uiso 0.695(13) 1 calc R . P G 2
H64B H 0.558414 0.402919 0.302213 0.115 Uiso 0.695(13) 1 calc R . P G 2
H64C H 0.586557 0.426765 0.337207 0.115 Uiso 0.695(13) 1 calc R . P G 2
C66 C 0.5100(3) 0.2910(5) 0.3171(3) 0.087(2) Uani 0.695(13) 1 d D U P G 2
H66A H 0.488237 0.278361 0.324772 0.131 Uiso 0.695(13) 1 calc R . P G 2
H66B H 0.498364 0.304261 0.294721 0.131 Uiso 0.695(13) 1 calc R . P G 2
H66C H 0.527892 0.245380 0.320085 0.131 Uiso 0.695(13) 1 calc R . P G 2
C70 C 0.3624(3) 0.5711(15) 0.2283(6) 0.095(2) Uani 0.205(7) 1 d D U P H 2
H70A H 0.353567 0.589329 0.206464 0.143 Uiso 0.205(7) 1 calc R . P H 2
H70B H 0.360851 0.513425 0.228647 0.143 Uiso 0.205(7) 1 calc R . P H 2
H70C H 0.344857 0.593686 0.238459 0.143 Uiso 0.205(7) 1 calc R . P H 2
C72 C 0.4353(6) 0.5534(14) 0.2325(6) 0.093(2) Uani 0.205(7) 1 d D U P H 2
H72A H 0.425405 0.560518 0.209627 0.140 Uiso 0.205(7) 1 calc R . P H 2
H72B H 0.462714 0.574740 0.241753 0.140 Uiso 0.205(7) 1 calc R . P H 2
H72C H 0.435617 0.497127 0.237381 0.140 Uiso 0.205(7) 1 calc R . P H 2
C74 C 0.4103(8) 0.6884(5) 0.2416(7) 0.094(2) Uani 0.205(7) 1 d D U P H 2
H74A H 0.396383 0.701779 0.219380 0.141 Uiso 0.205(7) 1 calc R . P H 2
H74B H 0.397819 0.717120 0.254358 0.141 Uiso 0.205(7) 1 calc R . P H 2
H74C H 0.438814 0.703232 0.248065 0.141 Uiso 0.205(7) 1 calc R . P H 2
C88 C 0.2600(4) 0.3023(5) 0.3857(2) 0.111(2) Uani 0.669(8) 1 d D U P I 2
H88A H 0.282904 0.286342 0.379998 0.167 Uiso 0.669(8) 1 calc R . P I 2
H88B H 0.250920 0.257331 0.394967 0.167 Uiso 0.669(8) 1 calc R . P I 2
H88C H 0.237796 0.320112 0.366905 0.167 Uiso 0.669(8) 1 calc R . P I 2
C90 C 0.2368(3) 0.3980(6) 0.4198(3) 0.107(2) Uani 0.669(8) 1 d D U P I 2
H90A H 0.226863 0.352757 0.428294 0.161 Uiso 0.669(8) 1 calc R . P I 2
H90B H 0.245731 0.439397 0.435826 0.161 Uiso 0.669(8) 1 calc R . P I 2
H90C H 0.215002 0.418372 0.401287 0.161 Uiso 0.669(8) 1 calc R . P I 2
C92 C 0.3096(3) 0.3445(6) 0.4402(3) 0.112(2) Uani 0.669(8) 1 d D U P I 2
H92A H 0.332130 0.328053 0.434064 0.168 Uiso 0.669(8) 1 calc R . P I 2
H92B H 0.318204 0.388434 0.455117 0.168 Uiso 0.669(8) 1 calc R . P I 2
H92C H 0.301191 0.300139 0.450212 0.168 Uiso 0.669(8) 1 calc R . P I 2
C96 C 0.2114(4) 0.5157(9) 0.2784(4) 0.192(5) Uani 0.641(9) 1 d D U P J 2
H96A H 0.232855 0.484464 0.275245 0.289 Uiso 0.641(9) 1 calc R . P J 2
H96B H 0.199463 0.485640 0.291188 0.289 Uiso 0.641(9) 1 calc R . P J 2
H96C H 0.190556 0.527691 0.257975 0.289 Uiso 0.641(9) 1 calc R . P J 2
C98 C 0.2498(4) 0.6430(10) 0.2755(3) 0.194(5) Uani 0.641(9) 1 d D U P J 2
H98A H 0.271022 0.611010 0.272397 0.291 Uiso 0.641(9) 1 calc R . P J 2
H98B H 0.229222 0.655868 0.255063 0.291 Uiso 0.641(9) 1 calc R . P J 2
H98C H 0.261581 0.691778 0.286512 0.291 Uiso 0.641(9) 1 calc R . P J 2
C100 C 0.1955(4) 0.6460(9) 0.3010(3) 0.191(5) Uani 0.641(9) 1 d D U P J 2
H10M H 0.173679 0.655016 0.280737 0.287 Uiso 0.641(9) 1 calc R . P J 2
H10N H 0.184817 0.617726 0.315039 0.287 Uiso 0.641(9) 1 calc R . P J 2
H10O H 0.206672 0.696703 0.310405 0.287 Uiso 0.641(9) 1 calc R . P J 2
C109 C 0.3244(3) 0.6439(10) 0.5026(3) 0.0714(18) Uani 0.463(19) 1 d D U P K 2
H10P H 0.332371 0.631148 0.524974 0.107 Uiso 0.463(19) 1 calc R . P K 2
H10Q H 0.303972 0.685613 0.497123 0.107 Uiso 0.463(19) 1 calc R . P K 2
H10R H 0.313307 0.596819 0.490036 0.107 Uiso 0.463(19) 1 calc R . P K 2
C111 C 0.3808(5) 0.7482(6) 0.5158(3) 0.072(2) Uani 0.463(19) 1 d D U P K 2
H11J H 0.392242 0.733737 0.538125 0.108 Uiso 0.463(19) 1 calc R . P K 2
H11K H 0.402100 0.769971 0.509329 0.108 Uiso 0.463(19) 1 calc R . P K 2
H11L H 0.359577 0.787692 0.512656 0.108 Uiso 0.463(19) 1 calc R . P K 2
C113 C 0.3948(4) 0.6055(8) 0.5033(3) 0.074(2) Uani 0.463(19) 1 d D U P K 2
H11M H 0.406115 0.596633 0.526007 0.111 Uiso 0.463(19) 1 calc R . P K 2
H11N H 0.381981 0.556975 0.492668 0.111 Uiso 0.463(19) 1 calc R . P K 2
H11O H 0.416360 0.620910 0.495837 0.111 Uiso 0.463(19) 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 1.909(2) . ?
Cr1 F8 1.915(2) . ?
Cr1 O1 1.962(3) . ?
Cr1 O3 1.959(3) . ?
Cr1 O30 1.952(3) . ?
Cr1 O32 1.970(3) . ?
Cr2 F1 1.915(2) . ?
Cr2 F2 1.926(2) . ?
Cr2 O2 1.970(3) . ?
Cr2 O4 1.969(3) . ?
Cr2 O5 1.956(3) . ?
Cr2 O7 1.957(3) . ?
Cr3 F2 1.921(2) . ?
Cr3 F3 1.922(2) . ?
Cr3 O6 1.950(3) . ?
Cr3 O8 1.955(3) . ?
Cr3 O9 1.952(4) . ?
Cr3 O11 1.958(4) . ?
Cr4 F3 1.911(2) . ?
Cr4 F4 1.910(2) . ?
Cr4 O10 1.952(4) . ?
Cr4 O12 1.963(4) . ?
Cr4 O13 1.962(4) . ?
Cr4 O15 1.964(4) . ?
Cr5 F4 1.911(2) . ?
Cr5 F5 1.909(2) . ?
Cr5 O14 1.959(3) . ?
Cr5 O16 1.973(4) . ?
Cr5 O17 1.961(3) . ?
Cr5 O19 1.959(4) . ?
Cr6 F5 1.918(2) . ?
Cr6 F6 1.924(2) . ?
Cr6 O18 1.945(3) . ?
Cr6 O20 1.967(3) . ?
Cr6 O21 1.960(3) . ?
Cr6 O23 1.966(3) . ?
Cr7 F6 1.927(2) . ?
Cr7 F7 1.914(2) . ?
Cr7 O22 1.960(3) . ?
Cr7 O24 1.964(3) . ?
Cr7 O25 1.958(3) . ?
Cr7 O27 1.966(3) . ?
Cr8 F7 1.904(2) . ?
Cr8 F8 1.916(2) . ?
Cr8 O26 1.969(3) . ?
Cr8 O28 1.954(3) . ?
Cr8 O29 1.959(3) . ?
Cr8 O31 1.961(3) . ?
O1 C1 1.253(6) . ?
O2 C1 1.239(6) . ?
O3 C9 1.261(6) . ?
O4 C9 1.246(6) . ?
O5 C14 1.237(6) . ?
O6 C14 1.244(6) . ?
O7 C22 1.248(6) . ?
O8 C22 1.246(6) . ?
O9 C27 1.225(6) . ?
O10 C27 1.238(6) . ?
O11 C35 1.247(6) . ?
O12 C35 1.244(6) . ?
O13 C43 1.238(6) . ?
O14 C43 1.233(6) . ?
O15 C51 1.251(6) . ?
O16 C51 1.240(6) . ?
O17 C59 1.246(6) . ?
O18 C59 1.247(5) . ?
O19 C67 1.262(6) . ?
O20 C67 1.257(6) . ?
O21 C75 1.254(5) . ?
O22 C75 1.256(5) . ?
O23 C80 1.262(5) . ?
O24 C80 1.248(5) . ?
O25 C85 1.251(6) . ?
O26 C85 1.248(6) . ?
O27 C93 1.246(6) . ?
O28 C93 1.253(6) . ?
O29 C101 1.255(6) . ?
O30 C101 1.251(6) . ?
O31 C106 1.249(6) . ?
O32 C106 1.255(6) . ?
C1 C2 1.530(4) . ?
C2 C3 1.529(4) . ?
C2 C5 1.529(4) . ?
C2 C7 1.529(4) . ?
C2 C4 1.529(4) . ?
C2 C6 1.530(4) . ?
C2 C8 1.529(4) . ?
C9 C10 1.535(8) . ?
C10 C11 1.541(13) . ?
C10 C12 1.455(11) . ?
C10 C13 1.522(12) . ?
C14 C15 1.536(4) . ?
C15 C17 1.536(4) . ?
C15 C19 1.535(4) . ?
C15 C21 1.537(4) . ?
C15 C16 1.534(4) . ?
C15 C18 1.537(4) . ?
C15 C20 1.535(4) . ?
C22 C23 1.534(8) . ?
C23 C24 1.537(11) . ?
C23 C25 1.529(10) . ?
C23 C26 1.527(10) . ?
C27 C28 1.529(4) . ?
C28 C30 1.529(4) . ?
C28 C32 1.528(4) . ?
C28 C34 1.528(4) . ?
C28 C29 1.528(4) . ?
C28 C31 1.528(4) . ?
C28 C33 1.529(4) . ?
C35 C36 1.524(5) . ?
C36 C37 1.523(5) . ?
C36 C39 1.526(5) . ?
C36 C41 1.524(5) . ?
C36 C38 1.525(5) . ?
C36 C40 1.523(5) . ?
C36 C42 1.526(5) . ?
C43 C44 1.517(4) . ?
C44 C45 1.518(4) . ?
C44 C47 1.517(4) . ?
C44 C49 1.515(4) . ?
C44 C46 1.516(4) . ?
C44 C48 1.517(4) . ?
C44 C50 1.517(4) . ?
C51 C52 1.530(4) . ?
C52 C54 1.530(4) . ?
C52 C56 1.529(4) . ?
C52 C58 1.529(4) . ?
C52 C53 1.529(4) . ?
C52 C55 1.529(4) . ?
C52 C57 1.530(4) . ?
C59 C60 1.541(4) . ?
C60 C61 1.540(4) . ?
C60 C63 1.542(4) . ?
C60 C65 1.542(4) . ?
C60 C62 1.544(4) . ?
C60 C64 1.541(4) . ?
C60 C66 1.543(4) . ?
C67 C68 1.530(4) . ?
C68 C69 1.531(4) . ?
C68 C71 1.531(4) . ?
C68 C73 1.530(4) . ?
C68 C70 1.530(4) . ?
C68 C72 1.531(4) . ?
C68 C74 1.530(4) . ?
C75 C76 1.522(6) . ?
C76 C77 1.532(8) . ?
C76 C78 1.521(7) . ?
C76 C79 1.537(8) . ?
C80 C81 1.539(7) . ?
C81 C82 1.534(9) . ?
C81 C83 1.533(9) . ?
C81 C84 1.530(8) . ?
C85 C86 1.541(4) . ?
C86 C87 1.540(5) . ?
C86 C89 1.541(5) . ?
C86 C91 1.540(5) . ?
C86 C88 1.541(5) . ?
C86 C90 1.540(5) . ?
C86 C92 1.541(5) . ?
C93 C94 1.547(6) . ?
C94 C95 1.547(6) . ?
C94 C97 1.546(6) . ?
C94 C99 1.547(6) . ?
C94 C96 1.548(6) . ?
C94 C98 1.548(6) . ?
C94 C100 1.546(6) . ?
C101 C102 1.540(7) . ?
C102 C103 1.532(10) . ?
C102 C104 1.546(10) . ?
C102 C105 1.532(9) . ?
C106 C107 1.537(4) . ?
C107 C108 1.537(4) . ?
C107 C110 1.538(4) . ?
C107 C112 1.538(4) . ?
C107 C109 1.538(4) . ?
C107 C111 1.537(4) . ?
C107 C113 1.538(4) . ?

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 89.99(10) . . ?
F1 Cr1 O1 93.05(13) . . ?
F1 Cr1 O3 91.38(13) . . ?
F1 Cr1 O30 179.58(15) . . ?
F1 Cr1 O32 89.17(13) . . ?
F8 Cr1 O1 176.96(13) . . ?
F8 Cr1 O3 90.09(13) . . ?
F8 Cr1 O30 90.00(13) . . ?
F8 Cr1 O32 92.52(12) . . ?
O1 Cr1 O32 87.71(15) . . ?
O3 Cr1 O1 89.66(16) . . ?
O3 Cr1 O32 177.34(15) . . ?
O30 Cr1 O1 86.96(15) . . ?
O30 Cr1 O3 88.20(16) . . ?
O30 Cr1 O32 91.25(15) . . ?
F1 Cr2 F2 90.02(10) . . ?
F1 Cr2 O2 91.65(13) . . ?
F1 Cr2 O4 91.25(12) . . ?
F1 Cr2 O5 177.39(13) . . ?
F1 Cr2 O7 87.52(12) . . ?
F2 Cr2 O2 177.84(14) . . ?
F2 Cr2 O4 90.47(13) . . ?
F2 Cr2 O5 91.76(13) . . ?
F2 Cr2 O7 90.24(12) . . ?
O4 Cr2 O2 90.86(15) . . ?
O5 Cr2 O2 86.61(15) . . ?
O5 Cr2 O4 86.83(15) . . ?
O5 Cr2 O7 94.37(15) . . ?
O7 Cr2 O2 88.47(15) . . ?
O7 Cr2 O4 178.59(14) . . ?
F2 Cr3 F3 92.03(10) . . ?
F2 Cr3 O6 90.39(14) . . ?
F2 Cr3 O8 90.40(13) . . ?
F2 Cr3 O9 175.73(13) . . ?
F2 Cr3 O11 90.22(14) . . ?
F3 Cr3 O6 176.67(14) . . ?
F3 Cr3 O8 87.48(13) . . ?
F3 Cr3 O9 92.09(13) . . ?
F3 Cr3 O11 90.39(13) . . ?
O6 Cr3 O8 94.80(17) . . ?
O6 Cr3 O9 85.53(16) . . ?
O6 Cr3 O11 87.31(17) . . ?
O8 Cr3 O11 177.80(15) . . ?
O9 Cr3 O8 88.67(16) . . ?
O9 Cr3 O11 90.86(18) . . ?
F3 Cr4 O10 92.89(14) . . ?
F3 Cr4 O12 90.77(13) . . ?
F3 Cr4 O13 178.20(13) . . ?
F3 Cr4 O15 90.60(14) . . ?
F4 Cr4 F3 90.58(11) . . ?
F4 Cr4 O10 176.49(14) . . ?
F4 Cr4 O12 89.97(14) . . ?
F4 Cr4 O13 90.95(13) . . ?
F4 Cr4 O15 92.18(13) . . ?
O10 Cr4 O12 90.54(19) . . ?
O10 Cr4 O13 85.59(16) . . ?
O10 Cr4 O15 87.23(18) . . ?
O12 Cr4 O15 177.44(17) . . ?
O13 Cr4 O12 88.28(18) . . ?
O13 Cr4 O15 90.28(18) . . ?
F4 Cr5 O14 91.84(13) . . ?
F4 Cr5 O16 91.92(13) . . ?
F4 Cr5 O17 178.44(14) . . ?
F4 Cr5 O19 89.26(13) . . ?
F5 Cr5 F4 89.15(10) . . ?
F5 Cr5 O14 178.47(14) . . ?
F5 Cr5 O16 90.65(14) . . ?
F5 Cr5 O17 92.03(13) . . ?
F5 Cr5 O19 90.69(12) . . ?
O14 Cr5 O16 90.48(17) . . ?
O14 Cr5 O17 87.00(15) . . ?
O14 Cr5 O19 88.16(16) . . ?
O17 Cr5 O16 87.05(17) . . ?
O19 Cr5 O16 178.22(16) . . ?
O19 Cr5 O17 91.74(17) . . ?
F5 Cr6 F6 90.69(10) . . ?
F5 Cr6 O18 92.77(12) . . ?
F5 Cr6 O20 90.27(12) . . ?
F5 Cr6 O21 177.40(13) . . ?
F5 Cr6 O23 85.16(12) . . ?
F6 Cr6 O18 175.90(12) . . ?
F6 Cr6 O20 90.00(12) . . ?
F6 Cr6 O21 89.88(12) . . ?
F6 Cr6 O23 90.05(12) . . ?
O18 Cr6 O20 92.18(15) . . ?
O18 Cr6 O21 86.76(13) . . ?
O18 Cr6 O23 88.04(14) . . ?
O21 Cr6 O20 87.20(14) . . ?
O21 Cr6 O23 97.38(14) . . ?
O23 Cr6 O20 175.42(14) . . ?
F6 Cr7 O22 90.46(12) . . ?
F6 Cr7 O24 90.69(12) . . ?
F6 Cr7 O25 176.46(13) . . ?
F6 Cr7 O27 90.56(14) . . ?
F7 Cr7 F6 89.35(10) . . ?
F7 Cr7 O22 177.79(14) . . ?
F7 Cr7 O24 85.16(12) . . ?
F7 Cr7 O25 93.49(12) . . ?
F7 Cr7 O27 90.28(13) . . ?
O22 Cr7 O24 97.05(14) . . ?
O22 Cr7 O27 87.52(15) . . ?
O24 Cr7 O27 175.26(14) . . ?
O25 Cr7 O22 86.79(14) . . ?
O25 Cr7 O24 87.44(15) . . ?
O25 Cr7 O27 91.55(17) . . ?
F7 Cr8 F8 89.16(10) . . ?
F7 Cr8 O26 91.67(12) . . ?
F7 Cr8 O28 91.39(12) . . ?
F7 Cr8 O29 177.83(13) . . ?
F7 Cr8 O31 90.48(12) . . ?
F8 Cr8 O26 178.28(13) . . ?
F8 Cr8 O28 89.40(13) . . ?
F8 Cr8 O29 92.33(12) . . ?
F8 Cr8 O31 91.05(13) . . ?
O28 Cr8 O26 92.08(16) . . ?
O28 Cr8 O29 87.05(15) . . ?
O28 Cr8 O31 178.08(14) . . ?
O29 Cr8 O26 86.88(14) . . ?
O29 Cr8 O31 91.07(15) . . ?
O31 Cr8 O26 87.43(15) . . ?
Cr1 F1 Cr2 124.22(12) . . ?
Cr3 F2 Cr2 124.46(13) . . ?
Cr4 F3 Cr3 124.46(12) . . ?
Cr4 F4 Cr5 124.58(13) . . ?
Cr5 F5 Cr6 125.03(13) . . ?
Cr6 F6 Cr7 124.70(12) . . ?
Cr8 F7 Cr7 123.93(12) . . ?
Cr1 F8 Cr8 123.36(13) . . ?
C1 O1 Cr1 135.0(3) . . ?
C1 O2 Cr2 131.2(3) . . ?
C9 O3 Cr1 130.5(3) . . ?
C9 O4 Cr2 136.0(3) . . ?
C14 O5 Cr2 133.4(3) . . ?
C14 O6 Cr3 134.3(3) . . ?
C22 O7 Cr2 132.5(3) . . ?
C22 O8 Cr3 133.5(3) . . ?
C27 O9 Cr3 136.0(3) . . ?
C27 O10 Cr4 133.7(3) . . ?
C35 O11 Cr3 133.8(3) . . ?
C35 O12 Cr4 134.6(3) . . ?
C43 O13 Cr4 134.5(3) . . ?
C43 O14 Cr5 135.1(3) . . ?
C51 O15 Cr4 135.3(3) . . ?
C51 O16 Cr5 133.3(3) . . ?
C59 O17 Cr5 133.4(3) . . ?
C59 O18 Cr6 134.8(3) . . ?
C67 O19 Cr5 134.8(3) . . ?
C67 O20 Cr6 132.7(3) . . ?
C75 O21 Cr6 134.6(3) . . ?
C75 O22 Cr7 133.2(3) . . ?
C80 O23 Cr6 131.1(3) . . ?
C80 O24 Cr7 130.7(3) . . ?
C85 O25 Cr7 133.8(3) . . ?
C85 O26 Cr8 130.4(3) . . ?
C93 O27 Cr7 129.0(4) . . ?
C93 O28 Cr8 134.2(3) . . ?
C101 O29 Cr8 133.0(3) . . ?
C101 O30 Cr1 129.2(3) . . ?
C106 O31 Cr8 128.5(3) . . ?
C106 O32 Cr1 134.8(3) . . ?
O1 C1 C2 115.8(4) . . ?
O2 C1 O1 126.0(4) . . ?
O2 C1 C2 118.3(4) . . ?
C1 C2 C6 108.4(5) . . ?
C3 C2 C1 105.4(10) . . ?
C5 C2 C1 108.4(10) . . ?
C5 C2 C3 109.7(3) . . ?
C5 C2 C7 109.7(3) . . ?
C7 C2 C1 113.8(10) . . ?
C7 C2 C3 109.7(3) . . ?
C4 C2 C1 112.0(5) . . ?
C4 C2 C6 109.6(3) . . ?
C4 C2 C8 109.9(3) . . ?
C8 C2 C1 107.3(5) . . ?
C8 C2 C6 109.6(3) . . ?
O3 C9 C10 117.0(5) . . ?
O4 C9 O3 125.9(5) . . ?
O4 C9 C10 117.1(5) . . ?
C9 C10 C11 105.4(7) . . ?
C12 C10 C9 113.2(7) . . ?
C12 C10 C11 114.5(8) . . ?
C12 C10 C13 109.2(8) . . ?
C13 C10 C9 109.6(7) . . ?
C13 C10 C11 104.7(8) . . ?
O5 C14 O6 125.8(4) . . ?
O5 C14 C15 117.4(4) . . ?
O6 C14 C15 116.8(4) . . ?
C14 C15 C17 109.0(6) . . ?
C14 C15 C21 102.2(6) . . ?
C14 C15 C18 109.3(5) . . ?
C17 C15 C21 109.7(3) . . ?
C19 C15 C14 115.1(6) . . ?
C19 C15 C17 110.2(3) . . ?
C19 C15 C21 110.2(3) . . ?
C16 C15 C14 111.9(5) . . ?
C16 C15 C18 110.1(3) . . ?
C16 C15 C20 110.6(3) . . ?
C20 C15 C14 105.0(5) . . ?
C20 C15 C18 110.0(3) . . ?
O7 C22 C23 117.0(5) . . ?
O8 C22 O7 126.1(5) . . ?
O8 C22 C23 116.9(5) . . ?
C22 C23 C24 111.3(6) . . ?
C25 C23 C22 111.2(6) . . ?
C25 C23 C24 109.4(6) . . ?
C26 C23 C22 103.5(5) . . ?
C26 C23 C24 109.5(7) . . ?
C26 C23 C25 111.9(7) . . ?
O9 C27 O10 125.9(4) . . ?
O9 C27 C28 117.1(4) . . ?
O10 C27 C28 116.9(5) . . ?
C30 C28 C27 108.9(5) . . ?
C32 C28 C27 110.9(5) . . ?
C32 C28 C30 110.4(3) . . ?
C32 C28 C34 110.5(3) . . ?
C34 C28 C27 105.4(5) . . ?
C34 C28 C30 110.5(3) . . ?
C29 C28 C27 113.6(10) . . ?
C29 C28 C31 110.5(3) . . ?
C29 C28 C33 110.5(3) . . ?
C31 C28 C27 104.7(10) . . ?
C31 C28 C33 110.4(3) . . ?
C33 C28 C27 106.9(10) . . ?
O11 C35 C36 118.1(5) . . ?
O12 C35 O11 126.2(4) . . ?
O12 C35 C36 115.7(5) . . ?
C35 C36 C39 107.7(6) . . ?
C35 C36 C38 110.5(8) . . ?
C35 C36 C42 98.7(8) . . ?
C37 C36 C35 113.5(6) . . ?
C37 C36 C39 108.6(3) . . ?
C37 C36 C41 109.1(3) . . ?
C41 C36 C35 109.5(6) . . ?
C41 C36 C39 108.3(3) . . ?
C38 C36 C42 108.5(4) . . ?
C40 C36 C35 120.6(8) . . ?
C40 C36 C38 108.9(4) . . ?
C40 C36 C42 108.7(4) . . ?
O13 C43 C44 117.1(4) . . ?
O14 C43 O13 125.4(4) . . ?
O14 C43 C44 117.4(4) . . ?
C43 C44 C45 105.0(5) . . ?
C43 C44 C48 101.4(8) . . ?
C43 C44 C50 112.5(8) . . ?
C47 C44 C43 112.5(5) . . ?
C47 C44 C45 108.7(3) . . ?
C49 C44 C43 112.2(5) . . ?
C49 C44 C45 109.1(3) . . ?
C49 C44 C47 109.3(3) . . ?
C46 C44 C43 115.8(8) . . ?
C46 C44 C48 108.9(3) . . ?
C46 C44 C50 109.0(3) . . ?
C50 C44 C48 108.8(3) . . ?
O15 C51 C52 117.0(5) . . ?
O16 C51 O15 125.3(4) . . ?
O16 C51 C52 117.7(5) . . ?
C51 C52 C54 108.5(6) . . ?
C51 C52 C57 110.6(6) . . ?
C56 C52 C51 109.8(6) . . ?
C56 C52 C54 109.4(3) . . ?
C56 C52 C58 109.7(3) . . ?
C58 C52 C51 110.1(6) . . ?
C58 C52 C54 109.3(3) . . ?
C53 C52 C51 108.6(6) . . ?
C53 C52 C55 109.7(3) . . ?
C53 C52 C57 109.4(3) . . ?
C55 C52 C51 109.2(6) . . ?
C55 C52 C57 109.4(3) . . ?
O17 C59 O18 126.3(4) . . ?
O17 C59 C60 117.2(4) . . ?
O18 C59 C60 116.4(4) . . ?
C59 C60 C63 105.6(8) . . ?
C59 C60 C65 101.2(8) . . ?
C59 C60 C62 102.8(5) . . ?
C59 C60 C66 111.4(5) . . ?
C61 C60 C59 118.6(8) . . ?
C61 C60 C63 110.3(3) . . ?
C61 C60 C65 110.5(3) . . ?
C65 C60 C63 110.1(3) . . ?
C64 C60 C59 112.4(5) . . ?
C64 C60 C62 110.1(3) . . ?
C64 C60 C66 110.3(3) . . ?
C66 C60 C62 109.5(3) . . ?
O19 C67 C68 118.1(4) . . ?
O20 C67 O19 126.0(4) . . ?
O20 C67 C68 115.8(4) . . ?
C67 C68 C69 106.9(5) . . ?
C67 C68 C71 110.2(5) . . ?
C67 C68 C70 121.0(11) . . ?
C67 C68 C72 98.6(10) . . ?
C67 C68 C74 109.1(11) . . ?
C71 C68 C69 108.9(3) . . ?
C73 C68 C67 112.3(5) . . ?
C73 C68 C69 109.3(3) . . ?
C73 C68 C71 109.1(3) . . ?
C70 C68 C72 109.1(4) . . ?
C70 C68 C74 109.1(4) . . ?
C74 C68 C72 109.0(4) . . ?
O21 C75 O22 124.9(4) . . ?
O21 C75 C76 118.3(4) . . ?
O22 C75 C76 116.8(4) . . ?
C75 C76 C77 105.2(4) . . ?
C75 C76 C79 110.6(4) . . ?
C77 C76 C79 111.0(5) . . ?
C78 C76 C75 111.0(4) . . ?
C78 C76 C77 109.5(5) . . ?
C78 C76 C79 109.5(5) . . ?
O23 C80 C81 118.0(4) . . ?
O24 C80 O23 124.5(4) . . ?
O24 C80 C81 117.4(4) . . ?
C82 C81 C80 111.3(5) . . ?
C83 C81 C80 110.7(5) . . ?
C83 C81 C82 111.2(6) . . ?
C84 C81 C80 104.0(4) . . ?
C84 C81 C82 109.3(5) . . ?
C84 C81 C83 110.2(5) . . ?
O25 C85 C86 117.0(4) . . ?
O26 C85 O25 126.6(4) . . ?
O26 C85 C86 116.4(4) . . ?
C85 C86 C89 101.0(8) . . ?
C85 C86 C88 110.5(6) . . ?
C85 C86 C92 105.1(6) . . ?
C87 C86 C85 112.8(8) . . ?
C87 C86 C89 110.2(3) . . ?
C91 C86 C85 112.0(8) . . ?
C91 C86 C87 110.3(3) . . ?
C91 C86 C89 110.2(3) . . ?
C88 C86 C92 110.0(3) . . ?
C90 C86 C85 110.6(5) . . ?
C90 C86 C88 110.3(3) . . ?
C90 C86 C92 110.1(3) . . ?
O27 C93 O28 127.9(5) . . ?
O27 C93 C94 114.8(5) . . ?
O28 C93 C94 117.3(5) . . ?
C93 C94 C95 93.3(11) . . ?
C93 C94 C96 110.9(8) . . ?
C93 C94 C98 103.9(8) . . ?
C97 C94 C93 120.6(10) . . ?
C97 C94 C95 110.0(4) . . ?
C99 C94 C93 111.6(11) . . ?
C99 C94 C95 109.9(4) . . ?
C99 C94 C97 110.1(4) . . ?
C96 C94 C98 109.6(4) . . ?
C100 C94 C93 112.3(8) . . ?
C100 C94 C96 109.9(4) . . ?
C100 C94 C98 110.0(4) . . ?
O29 C101 C102 117.5(5) . . ?
O30 C101 O29 126.7(4) . . ?
O30 C101 C102 115.8(4) . . ?
C101 C102 C104 107.0(5) . . ?
C103 C102 C101 107.2(5) . . ?
C103 C102 C104 109.8(6) . . ?
C103 C102 C105 110.4(6) . . ?
C105 C102 C101 111.3(5) . . ?
C105 C102 C104 111.0(6) . . ?
O31 C106 O32 126.1(4) . . ?
O31 C106 C107 116.5(4) . . ?
O32 C106 C107 117.4(4) . . ?
C106 C107 C108 110.1(6) . . ?
C106 C107 C110 109.3(6) . . ?
C106 C107 C112 106.9(6) . . ?
C106 C107 C109 100.9(6) . . ?
C106 C107 C111 113.6(7) . . ?
C106 C107 C113 111.6(6) . . ?
C108 C107 C110 110.2(3) . . ?
C108 C107 C112 110.2(3) . . ?
C110 C107 C112 110.0(3) . . ?
C111 C107 C109 110.2(3) . . ?
C111 C107 C113 110.3(3) . . ?
C113 C107 C109 109.9(3) . . ?

_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.788
####################################################################### 
# 
# 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_rrepw65
_database_code_depnum_ccdc_archive 'CCDC 1859934'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2018-02-21
_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, 0.38(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.76 O32'
_chemical_formula_weight         2282.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144I2
_chemical_oxdiff_usercomment     DS17_282
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   34.7598(3)
_cell_length_b                   16.47840(10)
_cell_length_c                   43.8863(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.2800(10)
_cell_angle_gamma                90
_cell_volume                     23423.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29681
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      69.9860
_cell_measurement_theta_min      2.7840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32778
_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            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9474
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from 1-bromodecane by slow cooling'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            82510
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         2.728
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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    -26.00   0.00   0.50    0.63    --    5.00  44.00 -64.00   52
  2  ω    -43.00 -18.00   0.50    0.63    --  -45.10  44.00 -64.00   50
  3  ω   -128.00 -71.00   0.50    0.63    --  -45.10 -44.00 144.00  114
  4  ω   -158.00-133.00   0.50    2.52    -- -107.20 -44.00 144.00   50
  5  ω   -105.00 -80.00   0.50    2.52    -- -107.20  44.00 -64.00   50
  6  ω   -134.00 -38.00   0.50    0.63    --  -45.10 -64.00-128.70  192
  7  ω   -134.00 -11.00   0.50    0.63    --  -45.10 -60.00  88.66  246
  8  ω    -71.00 -44.00   0.50    0.63    --  -45.10 -57.00  30.00   54
  9  ω   -140.00-112.00   0.50    2.52    -- -107.20  76.00 -90.00   56
 10  ω   -133.00 -97.00   0.50    2.52    -- -107.20  57.00  90.00   72
 11  ω   -197.00 -81.00   0.50    2.52    -- -107.20 -43.00 166.82  232
 12  ω    -68.00 -20.00   0.50    2.52    -- -107.20  57.00  60.00   96
 13  ω   -118.00 -69.00   0.50    2.52    -- -107.20  76.00  60.00   98
 14  ω    -56.00 -18.00   0.50    2.52    -- -107.20  76.00  60.00   76
 15  ω   -150.00 -73.00   0.50    2.52    -- -107.20 -62.00 109.78  154
 16  ω   -134.00 -77.00   0.50    2.52    -- -107.20 -65.00  47.81  114
 17  ω   -105.00 -23.00   0.50    2.52    -- -107.20  76.00 -90.00  164
 18  ω    -46.00 -18.00   0.50    2.52    -- -107.20  57.00  90.00   56
 19  ω   -190.00-164.00   0.50    2.52    -- -107.20 -65.00  47.81   52
 20  ω    -73.00 -36.00   0.50    2.52    -- -107.20  38.00 150.00   74
 21  ω    -87.00 -20.00   0.50    2.52    -- -107.20  57.00 -90.00  134
 22  ω   -147.00-110.00   0.50    2.52    -- -107.20  38.00 150.00   74
;
_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      0.0299266000
_diffrn_orient_matrix_UB_12      0.0393742000
_diffrn_orient_matrix_UB_13      -0.0143442000
_diffrn_orient_matrix_UB_21      -0.0369890000
_diffrn_orient_matrix_UB_22      0.0334361000
_diffrn_orient_matrix_UB_23      -0.0287952000
_diffrn_orient_matrix_UB_31      0.0007413000
_diffrn_orient_matrix_UB_32      0.0779016000
_diffrn_orient_matrix_UB_33      0.0195826000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19248
_reflns_number_total             22150
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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         1.526
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.080
_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     1322
_refine_ls_number_reflns         22150
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.069
_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)+(0.0720P)²+62.2370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1369
_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. I2 molecule is described as disordered over 3 positions.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C78-C76 = C82-C76 = C80-C76
 1.54 with sigma of 0.02
 C74-C70 \\sim C74-C72 \\sim C70-C72 \\sim C71-C69 \\sim C71-C73 \\sim C69-C73
 with sigma of 0.04
 C68-C67 \\sim C68-C74 \\sim C68-C70 \\sim C68-C72 \\sim C68-C71 \\sim C68-C69
\\sim C68-C73
 with sigma of 0.02
 C43-C41 \\sim C43-C45 \\sim C41-C45 \\sim C42-C44 \\sim C42-C46 \\sim C44-C46
 with sigma of 0.04
 C40-C39 \\sim C40-C43 \\sim C40-C41 \\sim C40-C45 \\sim C40-C42 \\sim C40-C44
\\sim C40-C46
 with sigma of 0.02
 C37-C35 \\sim C37-C33 \\sim C35-C33 \\sim C36-C34 \\sim C36-C38 \\sim C34-C38
 with sigma of 0.04
 C32-C31 \\sim C32-C37 \\sim C32-C35 \\sim C32-C33 \\sim C32-C36 \\sim C32-C34
\\sim C32-C38
 with sigma of 0.02
 C75-C82 \\sim C75-C80 \\sim C75-C78 \\sim C82-C80 \\sim C82-C78 \\sim C80-C78
 with sigma of 0.004
 C76-C75 \\sim C76-C82 \\sim C76-C80 \\sim C76-C78
 with sigma of 0.002
 C82-C80 \\sim C82-C78 \\sim C80-C78 \\sim C79-C81 \\sim C79-C77 \\sim C81-C77
 with sigma of 0.004
 C76-C75 \\sim C76-C82 \\sim C76-C80 \\sim C76-C78 \\sim C76-C79 \\sim C76-C81
\\sim C76-C77
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C82) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C76) \\sim Ueq:
with sigma of 0.004 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C68, C70, C72, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C69, C71, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C41, C43, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C42, C44, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C33, C35, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C34, C36, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76, C78, C80, C82, C77, C79, C81
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=FVAR(3)
 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(4)
 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(4)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(5)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(5)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(6)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(6)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=1-FVAR(7)
 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(7)
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), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), 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), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C45(H45A,H45B,H45C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C69(H69A,H69B,H69C), C71(H71A,H71B,
 H71C), C73(H73A,H73B,H73C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C81(H81A,
 H81B,H81C)
;
_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 0.31034(2) 0.81820(3) 0.40956(2) 0.01934(10) Uani 1 1 d . . . . .
Cr2 Cr 0.38719(2) 0.95014(3) 0.41647(2) 0.01863(10) Uani 1 1 d . . . . .
Cr3 Cr 0.46770(2) 0.94896(3) 0.38987(2) 0.02132(11) Uani 1 1 d . . . . .
Cr4 Cr 0.51811(2) 0.80792(3) 0.36229(2) 0.02277(11) Uani 1 1 d . . . . .
Cr5 Cr 0.50064(2) 0.61039(3) 0.34040(2) 0.02184(11) Uani 1 1 d . . . . .
Cr6 Cr 0.42392(2) 0.47872(3) 0.33578(2) 0.01742(10) Uani 1 1 d . . . . .
Cr7 Cr 0.33873(2) 0.48359(3) 0.35683(2) 0.01825(10) Uani 1 1 d . . . . .
Cr8 Cr 0.30154(2) 0.61654(3) 0.39716(2) 0.01883(10) Uani 1 1 d . . . . .
F1 F 0.36655(5) 0.84268(9) 0.41646(4) 0.0206(3) Uani 1 1 d . . . . .
F2 F 0.41373(5) 0.91481(10) 0.38711(4) 0.0214(3) Uani 1 1 d . . . . .
F3 F 0.48403(5) 0.83893(9) 0.38609(4) 0.0208(3) Uani 1 1 d . . . . .
F4 F 0.48225(5) 0.71850(9) 0.34371(4) 0.0201(3) Uani 1 1 d . . . . .
F5 F 0.45812(5) 0.57052(9) 0.35428(4) 0.0208(3) Uani 1 1 d . . . . .
F6 F 0.37724(5) 0.53298(9) 0.34014(4) 0.0199(3) Uani 1 1 d . . . . .
F7 F 0.34493(5) 0.57537(9) 0.38495(4) 0.0200(3) Uani 1 1 d . . . . .
F8 F 0.31430(5) 0.72302(9) 0.38603(4) 0.0210(3) Uani 1 1 d . . . . .
O1 O 0.30368(6) 0.91437(12) 0.43331(5) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.36158(6) 0.98796(12) 0.44701(5) 0.0262(4) Uani 1 1 d . . . . .
O3 O 0.29105(6) 0.88057(13) 0.36885(5) 0.0268(4) Uani 1 1 d . . . . .
O4 O 0.33770(6) 0.98082(12) 0.37893(5) 0.0259(4) Uani 1 1 d . . . . .
O5 O 0.40609(7) 1.06144(12) 0.41641(5) 0.0262(4) Uani 1 1 d . . . . .
O6 O 0.45217(8) 1.06163(13) 0.39174(6) 0.0351(5) Uani 1 1 d . . . . .
O7 O 0.43568(6) 0.91739(13) 0.45406(5) 0.0237(4) Uani 1 1 d . . . . .
O8 O 0.48862(6) 0.93311(13) 0.43697(5) 0.0273(4) Uani 1 1 d . . . . .
O9 O 0.52148(7) 0.99238(13) 0.39379(6) 0.0343(5) Uani 1 1 d . . . . .
O10 O 0.55693(7) 0.89587(15) 0.38060(8) 0.0453(7) Uani 1 1 d . . . . .
O11 O 0.44790(7) 0.96112(14) 0.34229(5) 0.0324(5) Uani 1 1 d . . . . .
O12 O 0.48570(8) 0.87584(13) 0.32542(6) 0.0346(5) Uani 1 1 d . . . . .
O13 O 0.55330(8) 0.77968(14) 0.33776(7) 0.0430(6) Uani 1 1 d . . . . .
O14 O 0.54362(7) 0.64932(14) 0.32524(6) 0.0365(5) Uani 1 1 d . . . . .
O15 O 0.55264(7) 0.74236(14) 0.39940(6) 0.0373(6) Uani 1 1 d . . . . .
O16 O 0.53950(7) 0.61294(13) 0.38592(6) 0.0361(5) Uani 1 1 d . . . . .
O17 O 0.52133(7) 0.50110(14) 0.33796(7) 0.0388(6) Uani 1 1 d . . . . .
O18 O 0.46953(6) 0.41557(12) 0.33230(5) 0.0269(4) Uani 1 1 d . . . . .
O19 O 0.46283(7) 0.60645(13) 0.29467(5) 0.0284(5) Uani 1 1 d . . . . .
O20 O 0.41021(6) 0.52476(13) 0.29196(5) 0.0257(4) Uani 1 1 d . . . . .
O21 O 0.38875(6) 0.38653(12) 0.31507(5) 0.0229(4) Uani 1 1 d . . . . .
O22 O 0.33132(6) 0.39257(12) 0.32692(5) 0.0252(4) Uani 1 1 d . . . . .
O23 O 0.44103(6) 0.44099(12) 0.38118(5) 0.0227(4) Uani 1 1 d . . . . .
O24 O 0.38412(6) 0.43692(12) 0.39354(5) 0.0219(4) Uani 1 1 d . . . . .
O25 O 0.30123(6) 0.42674(13) 0.37362(5) 0.0282(5) Uani 1 1 d . . . . .
O26 O 0.28904(7) 0.50866(13) 0.40976(5) 0.0288(5) Uani 1 1 d . . . . .
O27 O 0.29239(7) 0.53627(15) 0.32292(5) 0.0323(5) Uani 1 1 d . . . . .
O28 O 0.26193(6) 0.60341(13) 0.35247(5) 0.0276(5) Uani 1 1 d . . . . .
O29 O 0.25542(6) 0.65673(13) 0.40842(5) 0.0279(5) Uani 1 1 d . . . . .
O30 O 0.25291(6) 0.79224(13) 0.40221(5) 0.0271(4) Uani 1 1 d . . . . .
O31 O 0.33997(6) 0.63023(12) 0.44225(5) 0.0250(4) Uani 1 1 d . . . . .
O32 O 0.32953(6) 0.76057(12) 0.45170(5) 0.0237(4) Uani 1 1 d . . . . .
C1 C 0.32701(9) 0.97155(18) 0.44835(7) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.31091(11) 1.0239(2) 0.46992(9) 0.0343(7) Uani 1 1 d . . . . .
C3 C 0.30436(13) 0.9685(3) 0.49581(10) 0.0473(9) Uani 1 1 d . . . . .
H3A H 0.2852 0.9263 0.4851 0.071 Uiso 1 1 calc R . . . .
H3B H 0.3302 0.9448 0.5091 0.071 Uiso 1 1 calc R . . . .
H3C H 0.2936 0.9999 0.5093 0.071 Uiso 1 1 calc R . . . .
C4 C 0.26939(14) 1.0589(3) 0.44819(11) 0.0561(11) Uani 1 1 d . . . . .
H4A H 0.2508 1.0154 0.4381 0.084 Uiso 1 1 calc R . . . .
H4B H 0.2581 1.0910 0.4612 0.084 Uiso 1 1 calc R . . . .
H4C H 0.2731 1.0923 0.4316 0.084 Uiso 1 1 calc R . . . .
C5 C 0.34125(14) 1.0912(3) 0.48632(12) 0.0583(12) Uani 1 1 d . . . . .
H5A H 0.3671 1.0678 0.4999 0.087 Uiso 1 1 calc R . . . .
H5B H 0.3454 1.1249 0.4699 0.087 Uiso 1 1 calc R . . . .
H5C H 0.3304 1.1235 0.4996 0.087 Uiso 1 1 calc R . . . .
C6 C 0.30392(9) 0.94715(18) 0.36227(7) 0.0243(6) Uani 1 1 d . . . . .
C7 C 0.27626(11) 0.9936(2) 0.33228(8) 0.0365(8) Uani 1 1 d . . . . .
C8 C 0.26236(17) 1.0713(3) 0.34558(12) 0.0695(15) Uani 1 1 d . . . . .
H8A H 0.2862 1.1024 0.3581 0.104 Uiso 1 1 calc R . . . .
H8B H 0.2449 1.1033 0.3276 0.104 Uiso 1 1 calc R . . . .
H8C H 0.2474 1.0561 0.3593 0.104 Uiso 1 1 calc R . . . .
C9 C 0.23957(13) 0.9433(3) 0.31249(11) 0.0660(15) Uani 1 1 d . . . . .
H9A H 0.2242 0.9282 0.3259 0.099 Uiso 1 1 calc R . . . .
H9B H 0.2223 0.9743 0.2941 0.099 Uiso 1 1 calc R . . . .
H9C H 0.2489 0.8953 0.3049 0.099 Uiso 1 1 calc R . . . .
C10 C 0.30138(14) 1.0186(3) 0.31177(9) 0.0484(10) Uani 1 1 d . . . . .
H10A H 0.3246 1.0506 0.3248 0.073 Uiso 1 1 calc R . . . .
H10B H 0.3110 0.9709 0.3042 0.073 Uiso 1 1 calc R . . . .
H10C H 0.2844 1.0499 0.2934 0.073 Uiso 1 1 calc R . . . .
C11 C 0.42709(9) 1.09593(17) 0.40204(7) 0.0253(6) Uani 1 1 d . . . . .
C12 C 0.41944(11) 1.18647(18) 0.39439(8) 0.0319(7) Uani 1 1 d . . . . .
C13 C 0.40772(12) 1.2293(2) 0.42107(9) 0.0394(8) Uani 1 1 d . . . . .
H13A H 0.3839 1.2033 0.4229 0.059 Uiso 1 1 calc R . . . .
H13B H 0.4304 1.2259 0.4416 0.059 Uiso 1 1 calc R . . . .
H13C H 0.4015 1.2852 0.4153 0.059 Uiso 1 1 calc R . . . .
C14 C 0.38205(17) 1.1891(3) 0.36262(11) 0.0646(14) Uani 1 1 d . . . . .
H14A H 0.3591 1.1632 0.3658 0.097 Uiso 1 1 calc R . . . .
H14B H 0.3752 1.2445 0.3562 0.097 Uiso 1 1 calc R . . . .
H14C H 0.3884 1.1611 0.3458 0.097 Uiso 1 1 calc R . . . .
C15 C 0.45689(15) 1.2264(2) 0.39101(12) 0.0532(11) Uani 1 1 d . . . . .
H15A H 0.4797 1.2235 0.4115 0.080 Uiso 1 1 calc R . . . .
H15B H 0.4640 1.1989 0.3745 0.080 Uiso 1 1 calc R . . . .
H15C H 0.4508 1.2822 0.3849 0.080 Uiso 1 1 calc R . . . .
C16 C 0.47297(9) 0.90882(17) 0.45721(7) 0.0222(6) Uani 1 1 d . . . . .
C17 C 0.50090(10) 0.8611(2) 0.48652(8) 0.0304(7) Uani 1 1 d . . . . .
C18 C 0.48726(11) 0.8713(2) 0.51554(8) 0.0399(8) Uani 1 1 d . . . . .
H18A H 0.5053 0.8408 0.5338 0.060 Uiso 1 1 calc R . . . .
H18B H 0.4884 0.9276 0.5214 0.060 Uiso 1 1 calc R . . . .
H18C H 0.4595 0.8519 0.5098 0.060 Uiso 1 1 calc R . . . .
C19 C 0.54579(11) 0.8873(3) 0.49534(10) 0.0449(9) Uani 1 1 d . . . . .
H19A H 0.5631 0.8567 0.5139 0.067 Uiso 1 1 calc R . . . .
H19B H 0.5542 0.8776 0.4771 0.067 Uiso 1 1 calc R . . . .
H19C H 0.5484 0.9441 0.5006 0.067 Uiso 1 1 calc R . . . .
C20 C 0.49563(14) 0.7723(2) 0.47447(10) 0.0485(10) Uani 1 1 d . . . . .
H20A H 0.5124 0.7375 0.4917 0.073 Uiso 1 1 calc R . . . .
H20B H 0.4672 0.7567 0.4683 0.073 Uiso 1 1 calc R . . . .
H20C H 0.5040 0.7675 0.4560 0.073 Uiso 1 1 calc R . . . .
C21 C 0.55310(9) 0.96540(18) 0.39028(7) 0.0255(6) Uani 1 1 d . . . . .
C22 C 0.58928(11) 1.0231(2) 0.39665(10) 0.0421(9) Uani 1 1 d . . . . .
C23 C 0.58822(15) 1.0887(3) 0.42066(16) 0.083(2) Uani 1 1 d . . . . .
H23A H 0.5625 1.1173 0.4121 0.125 Uiso 1 1 calc R . . . .
H23B H 0.5910 1.0642 0.4412 0.125 Uiso 1 1 calc R . . . .
H23C H 0.6106 1.1260 0.4238 0.125 Uiso 1 1 calc R . . . .
C24 C 0.5831(2) 1.0597(4) 0.36306(16) 0.095(2) Uani 1 1 d . . . . .
H24A H 0.5573 1.0885 0.3551 0.143 Uiso 1 1 calc R . . . .
H24B H 0.6052 1.0965 0.3650 0.143 Uiso 1 1 calc R . . . .
H24C H 0.5827 1.0171 0.3481 0.143 Uiso 1 1 calc R . . . .
C25 C 0.62970(13) 0.9774(3) 0.40976(15) 0.0707(15) Uani 1 1 d . . . . .
H25A H 0.6522 1.0147 0.4136 0.106 Uiso 1 1 calc R . . . .
H25B H 0.6321 0.9511 0.4299 0.106 Uiso 1 1 calc R . . . .
H25C H 0.6305 0.9374 0.3941 0.106 Uiso 1 1 calc R . . . .
C26 C 0.45906(9) 0.93036(18) 0.32081(7) 0.0257(6) Uani 1 1 d . . . . .
C27 C 0.43976(12) 0.9627(3) 0.28575(9) 0.0457(9) Uani 1 1 d . . . . .
C28 C 0.40676(18) 1.0233(4) 0.28254(11) 0.0781(17) Uani 1 1 d . . . . .
H28A H 0.3860 0.9991 0.2893 0.117 Uiso 1 1 calc R . . . .
H28B H 0.4185 1.0694 0.2961 0.117 Uiso 1 1 calc R . . . .
H28C H 0.3945 1.0403 0.2602 0.117 Uiso 1 1 calc R . . . .
C29 C 0.4208(2) 0.8900(4) 0.26332(12) 0.091(2) Uani 1 1 d . . . . .
H29A H 0.4419 0.8506 0.2652 0.137 Uiso 1 1 calc R . . . .
H29B H 0.3997 0.8658 0.2697 0.137 Uiso 1 1 calc R . . . .
H29C H 0.4089 0.9082 0.2411 0.137 Uiso 1 1 calc R . . . .
C30 C 0.47482(17) 0.9937(4) 0.27573(13) 0.084(2) Uani 1 1 d . . . . .
H30A H 0.4947 0.9512 0.2785 0.126 Uiso 1 1 calc R . . . .
H30B H 0.4639 1.0102 0.2532 0.126 Uiso 1 1 calc R . . . .
H30C H 0.4879 1.0392 0.2892 0.126 Uiso 1 1 calc R . . . .
C31 C 0.55964(9) 0.71671(19) 0.32475(7) 0.0254(6) Uani 1 1 d D . . . .
C32 C 0.58904(11) 0.7225(2) 0.30620(9) 0.0422(8) Uani 1 1 d D U . . .
C39 C 0.55893(8) 0.66824(19) 0.40458(7) 0.0244(6) Uani 1 1 d D . . . .
C40 C 0.59401(10) 0.6425(2) 0.43599(8) 0.0377(8) Uani 1 1 d D U . . .
C47 C 0.50608(9) 0.43148(18) 0.33543(7) 0.0252(6) Uani 1 1 d . . . . .
C48 C 0.53448(10) 0.3596(2) 0.33784(10) 0.0366(8) Uani 1 1 d . . . . .
C49 C 0.57061(13) 0.3850(3) 0.32799(12) 0.0515(11) Uani 1 1 d . . . . .
H49A H 0.5848 0.4298 0.3413 0.077 Uiso 1 1 calc R . . . .
H49B H 0.5893 0.3402 0.3311 0.077 Uiso 1 1 calc R . . . .
H49C H 0.5604 0.4009 0.3054 0.077 Uiso 1 1 calc R . . . .
C50 C 0.51043(15) 0.2890(3) 0.31788(15) 0.0762(17) Uani 1 1 d . . . . .
H50A H 0.5288 0.2442 0.3197 0.114 Uiso 1 1 calc R . . . .
H50B H 0.4893 0.2731 0.3259 0.114 Uiso 1 1 calc R . . . .
H50C H 0.4980 0.3050 0.2954 0.114 Uiso 1 1 calc R . . . .
C51 C 0.55074(13) 0.3341(3) 0.37416(12) 0.0535(11) Uani 1 1 d . . . . .
H51A H 0.5662 0.3780 0.3874 0.080 Uiso 1 1 calc R . . . .
H51B H 0.5279 0.3209 0.3806 0.080 Uiso 1 1 calc R . . . .
H51C H 0.5683 0.2875 0.3771 0.080 Uiso 1 1 calc R . . . .
C52 C 0.42844(9) 0.57392(18) 0.27980(7) 0.0238(6) Uani 1 1 d . . . . .
C53 C 0.40583(12) 0.5964(3) 0.24381(8) 0.0424(9) Uani 1 1 d . . . . .
C54 C 0.43130(15) 0.6511(3) 0.23124(9) 0.0534(11) Uani 1 1 d . . . . .
H54A H 0.4382 0.6995 0.2443 0.080 Uiso 1 1 calc R . . . .
H54B H 0.4561 0.6236 0.2325 0.080 Uiso 1 1 calc R . . . .
H54C H 0.4158 0.6653 0.2089 0.080 Uiso 1 1 calc R . . . .
C55 C 0.36542(15) 0.6403(4) 0.24148(12) 0.0730(15) Uani 1 1 d . . . . .
H55A H 0.3492 0.6052 0.2495 0.110 Uiso 1 1 calc R . . . .
H55B H 0.3720 0.6890 0.2544 0.110 Uiso 1 1 calc R . . . .
H55C H 0.3500 0.6540 0.2191 0.110 Uiso 1 1 calc R . . . .
C56 C 0.3942(2) 0.5191(3) 0.22369(10) 0.0730(16) Uani 1 1 d . . . . .
H56A H 0.3780 0.4851 0.2322 0.110 Uiso 1 1 calc R . . . .
H56B H 0.3785 0.5325 0.2013 0.110 Uiso 1 1 calc R . . . .
H56C H 0.4189 0.4907 0.2249 0.110 Uiso 1 1 calc R . . . .
C57 C 0.35205(8) 0.36714(16) 0.31059(6) 0.0190(5) Uani 1 1 d . . . . .
C58 C 0.32991(9) 0.31068(18) 0.28189(7) 0.0237(6) Uani 1 1 d . . . . .
C59 C 0.36076(12) 0.2593(2) 0.27309(9) 0.0426(9) Uani 1 1 d . . . . .
H59A H 0.3801 0.2941 0.2685 0.064 Uiso 1 1 calc R . . . .
H59B H 0.3753 0.2243 0.2911 0.064 Uiso 1 1 calc R . . . .
H59C H 0.3464 0.2271 0.2541 0.064 Uiso 1 1 calc R . . . .
C60 C 0.30708(13) 0.3684(2) 0.25342(8) 0.0435(9) Uani 1 1 d . . . . .
H60A H 0.2877 0.4006 0.2591 0.065 Uiso 1 1 calc R . . . .
H60B H 0.3267 0.4033 0.2492 0.065 Uiso 1 1 calc R . . . .
H60C H 0.2927 0.3371 0.2342 0.065 Uiso 1 1 calc R . . . .
C61 C 0.29869(10) 0.2571(2) 0.28934(8) 0.0316(7) Uani 1 1 d . . . . .
H61A H 0.2795 0.2906 0.2948 0.047 Uiso 1 1 calc R . . . .
H61B H 0.2840 0.2249 0.2705 0.047 Uiso 1 1 calc R . . . .
H61C H 0.3129 0.2221 0.3074 0.047 Uiso 1 1 calc R . . . .
C62 C 0.42269(9) 0.44372(16) 0.40131(7) 0.0204(6) Uani 1 1 d . . . . .
C63 C 0.44865(10) 0.46121(19) 0.43692(7) 0.0289(7) Uani 1 1 d . . . . .
C64 C 0.42592(14) 0.4376(2) 0.45982(8) 0.0447(9) Uani 1 1 d . . . . .
H64A H 0.3998 0.4649 0.4531 0.067 Uiso 1 1 calc R . . . .
H64B H 0.4216 0.3800 0.4589 0.067 Uiso 1 1 calc R . . . .
H64C H 0.4422 0.4532 0.4818 0.067 Uiso 1 1 calc R . . . .
C65 C 0.45453(11) 0.5540(2) 0.43806(8) 0.0361(8) Uani 1 1 d . . . . .
H65A H 0.4281 0.5801 0.4316 0.054 Uiso 1 1 calc R . . . .
H65B H 0.4710 0.5702 0.4599 0.054 Uiso 1 1 calc R . . . .
H65C H 0.4681 0.5695 0.4234 0.054 Uiso 1 1 calc R . . . .
C66 C 0.49025(12) 0.4186(2) 0.44715(9) 0.0439(9) Uani 1 1 d . . . . .
H66A H 0.5060 0.4306 0.4697 0.066 Uiso 1 1 calc R . . . .
H66B H 0.4860 0.3611 0.4445 0.066 Uiso 1 1 calc R . . . .
H66C H 0.5050 0.4372 0.4338 0.066 Uiso 1 1 calc R . . . .
C67 C 0.28860(9) 0.44041(18) 0.39658(8) 0.0270(6) Uani 1 1 d D . . . .
C68 C 0.27198(12) 0.3689(2) 0.41018(10) 0.0435(9) Uani 1 1 d D U . . .
C75 C 0.26368(11) 0.5785(2) 0.32620(8) 0.0435(9) Uani 1 1 d D . . . .
C76 C 0.22845(12) 0.5968(3) 0.29406(9) 0.1010(15) Uani 1 1 d D U . . .
C83 C 0.23744(9) 0.72416(18) 0.40469(7) 0.0254(6) Uani 1 1 d . . . . .
C84 C 0.19346(11) 0.7270(2) 0.40380(10) 0.0391(8) Uani 1 1 d . . . . .
C85 C 0.19369(16) 0.7782(3) 0.43328(14) 0.0690(15) Uani 1 1 d . . . . .
H85A H 0.1662 0.7813 0.4335 0.104 Uiso 1 1 calc R . . . .
H85B H 0.2116 0.7534 0.4532 0.104 Uiso 1 1 calc R . . . .
H85C H 0.2034 0.8319 0.4316 0.104 Uiso 1 1 calc R . . . .
C86 C 0.17785(12) 0.6411(2) 0.40642(13) 0.0520(11) Uani 1 1 d . . . . .
H86A H 0.1500 0.6439 0.4058 0.078 Uiso 1 1 calc R . . . .
H86B H 0.1786 0.6088 0.3884 0.078 Uiso 1 1 calc R . . . .
H86C H 0.1952 0.6168 0.4266 0.078 Uiso 1 1 calc R . . . .
C87 C 0.16678(11) 0.7670(3) 0.37189(13) 0.0560(12) Uani 1 1 d . . . . .
H87A H 0.1387 0.7694 0.3708 0.084 Uiso 1 1 calc R . . . .
H87B H 0.1767 0.8209 0.3709 0.084 Uiso 1 1 calc R . . . .
H87C H 0.1681 0.7358 0.3538 0.084 Uiso 1 1 calc R . . . .
C88 C 0.34384(9) 0.69056(18) 0.46091(7) 0.0225(6) Uani 1 1 d . . . . .
C89 C 0.36566(10) 0.6760(2) 0.49726(7) 0.0313(7) Uani 1 1 d . . . . .
C90 C 0.37338(12) 0.7565(2) 0.51610(9) 0.0426(9) Uani 1 1 d . . . . .
H90A H 0.3872 0.7461 0.5390 0.064 Uiso 1 1 calc R . . . .
H90B H 0.3903 0.7909 0.5085 0.064 Uiso 1 1 calc R . . . .
H90C H 0.3475 0.7828 0.5125 0.064 Uiso 1 1 calc R . . . .
C91 C 0.33737(16) 0.6217(3) 0.50810(10) 0.0579(12) Uani 1 1 d . . . . .
H91A H 0.3501 0.6109 0.5311 0.087 Uiso 1 1 calc R . . . .
H91B H 0.3114 0.6486 0.5038 0.087 Uiso 1 1 calc R . . . .
H91C H 0.3328 0.5715 0.4962 0.087 Uiso 1 1 calc R . . . .
C92 C 0.40697(14) 0.6349(3) 0.50295(10) 0.0591(12) Uani 1 1 d . . . . .
H92A H 0.4210 0.6254 0.5259 0.089 Uiso 1 1 calc R . . . .
H92B H 0.4024 0.5841 0.4915 0.089 Uiso 1 1 calc R . . . .
H92C H 0.4236 0.6693 0.4950 0.089 Uiso 1 1 calc R . . . .
C33 C 0.55949(18) 0.7326(5) 0.26966(12) 0.077(2) Uani 0.876(7) 1 d D U P A 1
H33A H 0.5414 0.6866 0.2632 0.116 Uiso 0.876(7) 1 calc R . P A 1
H33B H 0.5434 0.7811 0.2675 0.116 Uiso 0.876(7) 1 calc R . P A 1
H33C H 0.5756 0.7365 0.2560 0.116 Uiso 0.876(7) 1 calc R . P A 1
C35 C 0.61171(17) 0.6430(3) 0.30817(16) 0.0635(16) Uani 0.876(7) 1 d D U P A 1
H35A H 0.5921 0.5995 0.3012 0.095 Uiso 0.876(7) 1 calc R . P A 1
H35B H 0.6276 0.6455 0.2943 0.095 Uiso 0.876(7) 1 calc R . P A 1
H35C H 0.6298 0.6337 0.3303 0.095 Uiso 0.876(7) 1 calc R . P A 1
C37 C 0.61742(19) 0.7936(3) 0.31671(17) 0.0655(18) Uani 0.876(7) 1 d D U P A 1
H37A H 0.6015 0.8422 0.3150 0.098 Uiso 0.876(7) 1 calc R . P A 1
H37B H 0.6356 0.7863 0.3390 0.098 Uiso 0.876(7) 1 calc R . P A 1
H37C H 0.6333 0.7982 0.3029 0.098 Uiso 0.876(7) 1 calc R . P A 1
C41 C 0.62649(17) 0.6028(5) 0.42630(14) 0.084(2) Uani 0.856(7) 1 d D U P B 1
H41A H 0.6369 0.6410 0.4147 0.126 Uiso 0.856(7) 1 calc R . P B 1
H41B H 0.6486 0.5848 0.4455 0.126 Uiso 0.856(7) 1 calc R . P B 1
H41C H 0.6148 0.5571 0.4125 0.126 Uiso 0.856(7) 1 calc R . P B 1
C43 C 0.5775(2) 0.5830(6) 0.45419(15) 0.095(3) Uani 0.856(7) 1 d D U P B 1
H43A H 0.5567 0.6089 0.4603 0.142 Uiso 0.856(7) 1 calc R . P B 1
H43B H 0.5658 0.5373 0.4404 0.142 Uiso 0.856(7) 1 calc R . P B 1
H43C H 0.5996 0.5650 0.4735 0.142 Uiso 0.856(7) 1 calc R . P B 1
C45 C 0.6116(2) 0.7153(4) 0.45790(16) 0.096(3) Uani 0.856(7) 1 d D U P B 1
H45A H 0.5903 0.7400 0.4639 0.144 Uiso 0.856(7) 1 calc R . P B 1
H45B H 0.6337 0.6979 0.4773 0.144 Uiso 0.856(7) 1 calc R . P B 1
H45C H 0.6219 0.7541 0.4464 0.144 Uiso 0.856(7) 1 calc R . P B 1
C70 C 0.2323(2) 0.3926(4) 0.4142(2) 0.088(3) Uani 0.849(7) 1 d D U P C 1
H70A H 0.2368 0.4401 0.4277 0.132 Uiso 0.849(7) 1 calc R . P C 1
H70B H 0.2117 0.4039 0.3931 0.132 Uiso 0.849(7) 1 calc R . P C 1
H70C H 0.2231 0.3489 0.4243 0.132 Uiso 0.849(7) 1 calc R . P C 1
C72 C 0.3054(2) 0.3503(4) 0.44411(17) 0.091(2) Uani 0.849(7) 1 d D U P C 1
H72A H 0.3306 0.3352 0.4415 0.136 Uiso 0.849(7) 1 calc R . P C 1
H72B H 0.3099 0.3977 0.4577 0.136 Uiso 0.849(7) 1 calc R . P C 1
H72C H 0.2962 0.3065 0.4542 0.136 Uiso 0.849(7) 1 calc R . P C 1
C74 C 0.2674(3) 0.2940(3) 0.38904(19) 0.084(2) Uani 0.849(7) 1 d D U P C 1
H74A H 0.2934 0.2814 0.3872 0.126 Uiso 0.849(7) 1 calc R . P C 1
H74B H 0.2586 0.2491 0.3988 0.126 Uiso 0.849(7) 1 calc R . P C 1
H74C H 0.2472 0.3042 0.3677 0.126 Uiso 0.849(7) 1 calc R . P C 1
C78 C 0.2041(2) 0.5191(4) 0.2810(2) 0.117(3) Uani 0.617(8) 1 d D U P D 1
H78A H 0.2221 0.4788 0.2777 0.175 Uiso 0.617(8) 1 calc R . P D 1
H78B H 0.1926 0.4994 0.2965 0.175 Uiso 0.617(8) 1 calc R . P D 1
H78C H 0.1822 0.5303 0.2606 0.175 Uiso 0.617(8) 1 calc R . P D 1
C80 C 0.2465(2) 0.6274(6) 0.26914(16) 0.113(3) Uani 0.617(8) 1 d D U P D 1
H80A H 0.2645 0.5868 0.2659 0.169 Uiso 0.617(8) 1 calc R . P D 1
H80B H 0.2245 0.6382 0.2487 0.169 Uiso 0.617(8) 1 calc R . P D 1
H80C H 0.2618 0.6763 0.2771 0.169 Uiso 0.617(8) 1 calc R . P D 1
C82 C 0.1999(2) 0.6609(5) 0.29927(16) 0.077(2) Uani 0.617(8) 1 d D U P D 1
H82A H 0.1779 0.6719 0.2789 0.116 Uiso 0.617(8) 1 calc R . P D 1
H82B H 0.1886 0.6415 0.3149 0.116 Uiso 0.617(8) 1 calc R . P D 1
H82C H 0.2152 0.7099 0.3073 0.116 Uiso 0.617(8) 1 calc R . P D 1
C34 C 0.5854(11) 0.6623(15) 0.2799(6) 0.053(7) Uani 0.124(7) 1 d D U P A 2
H34A H 0.6059 0.6737 0.2705 0.079 Uiso 0.124(7) 1 calc R . P A 2
H34B H 0.5896 0.6086 0.2889 0.079 Uiso 0.124(7) 1 calc R . P A 2
H34C H 0.5584 0.6659 0.2632 0.079 Uiso 0.124(7) 1 calc R . P A 2
C36 C 0.6306(6) 0.705(2) 0.3353(5) 0.060(7) Uani 0.124(7) 1 d D U P A 2
H36A H 0.6337 0.7431 0.3526 0.089 Uiso 0.124(7) 1 calc R . P A 2
H36B H 0.6301 0.6509 0.3432 0.089 Uiso 0.124(7) 1 calc R . P A 2
H36C H 0.6532 0.7108 0.3279 0.089 Uiso 0.124(7) 1 calc R . P A 2
C38 C 0.5927(10) 0.8104(9) 0.2962(7) 0.044(6) Uani 0.124(7) 1 d D U P A 2
H38A H 0.5949 0.8459 0.3142 0.066 Uiso 0.124(7) 1 calc R . P A 2
H38B H 0.6168 0.8159 0.2906 0.066 Uiso 0.124(7) 1 calc R . P A 2
H38C H 0.5686 0.8244 0.2777 0.066 Uiso 0.124(7) 1 calc R . P A 2
C42 C 0.6019(11) 0.5522(10) 0.4334(10) 0.079(9) Uani 0.144(7) 1 d D U P B 2
H42A H 0.6101 0.5429 0.4151 0.118 Uiso 0.144(7) 1 calc R . P B 2
H42B H 0.6234 0.5345 0.4531 0.118 Uiso 0.144(7) 1 calc R . P B 2
H42C H 0.5771 0.5224 0.4305 0.118 Uiso 0.144(7) 1 calc R . P B 2
C44 C 0.5813(8) 0.659(2) 0.4640(5) 0.059(7) Uani 0.144(7) 1 d D U P B 2
H44A H 0.5571 0.6272 0.4618 0.088 Uiso 0.144(7) 1 calc R . P B 2
H44B H 0.6033 0.6438 0.4839 0.088 Uiso 0.144(7) 1 calc R . P B 2
H44C H 0.5752 0.7153 0.4646 0.088 Uiso 0.144(7) 1 calc R . P B 2
C46 C 0.6318(5) 0.6878(16) 0.4362(6) 0.053(6) Uani 0.144(7) 1 d D U P B 2
H46A H 0.6376 0.6734 0.4171 0.079 Uiso 0.144(7) 1 calc R . P B 2
H46B H 0.6268 0.7451 0.4361 0.079 Uiso 0.144(7) 1 calc R . P B 2
H46C H 0.6549 0.6736 0.4554 0.079 Uiso 0.144(7) 1 calc R . P B 2
C69 C 0.2308(7) 0.350(2) 0.3822(6) 0.079(8) Uani 0.151(7) 1 d D U P C 2
H69A H 0.2128 0.3965 0.3787 0.119 Uiso 0.151(7) 1 calc R . P C 2
H69B H 0.2358 0.3390 0.3625 0.119 Uiso 0.151(7) 1 calc R . P C 2
H69C H 0.2180 0.3042 0.3879 0.119 Uiso 0.151(7) 1 calc R . P C 2
C71 C 0.2635(10) 0.3939(16) 0.4404(6) 0.060(6) Uani 0.151(7) 1 d D U P C 2
H71A H 0.2448 0.4391 0.4352 0.090 Uiso 0.151(7) 1 calc R . P C 2
H71B H 0.2514 0.3492 0.4477 0.090 Uiso 0.151(7) 1 calc R . P C 2
H71C H 0.2889 0.4092 0.4574 0.090 Uiso 0.151(7) 1 calc R . P C 2
C73 C 0.3011(8) 0.2983(14) 0.4165(9) 0.068(7) Uani 0.151(7) 1 d D U P C 2
H73A H 0.3055 0.2847 0.3967 0.103 Uiso 0.151(7) 1 calc R . P C 2
H73B H 0.3269 0.3125 0.4332 0.103 Uiso 0.151(7) 1 calc R . P C 2
H73C H 0.2894 0.2525 0.4235 0.103 Uiso 0.151(7) 1 calc R . P C 2
C77 C 0.1967(4) 0.5520(9) 0.3043(4) 0.128(3) Uani 0.383(8) 1 d D U P D 2
H77A H 0.1979 0.5717 0.3252 0.192 Uiso 0.383(8) 1 calc R . P D 2
H77B H 0.1695 0.5611 0.2884 0.192 Uiso 0.383(8) 1 calc R . P D 2
H77C H 0.2026 0.4949 0.3058 0.192 Uiso 0.383(8) 1 calc R . P D 2
C79 C 0.2266(5) 0.5655(9) 0.2609(2) 0.101(3) Uani 0.383(8) 1 d D U P D 2
H79A H 0.2017 0.5846 0.2442 0.151 Uiso 0.383(8) 1 calc R . P D 2
H79B H 0.2501 0.5850 0.2565 0.151 Uiso 0.383(8) 1 calc R . P D 2
H79C H 0.2267 0.5073 0.2610 0.151 Uiso 0.383(8) 1 calc R . P D 2
C81 C 0.2193(6) 0.6876(4) 0.2921(4) 0.111(3) Uani 0.383(8) 1 d D U P D 2
H81A H 0.2205 0.7069 0.3131 0.167 Uiso 0.383(8) 1 calc R . P D 2
H81B H 0.2394 0.7159 0.2858 0.167 Uiso 0.383(8) 1 calc R . P D 2
H81C H 0.1922 0.6973 0.2762 0.167 Uiso 0.383(8) 1 calc R . P D 2
I1 I 0.39217(5) 0.74510(9) 0.33011(4) 0.0625(5) Uani 0.2143(11) 1 d . . P E 1
I2 I 0.31057(6) 0.75676(14) 0.30247(6) 0.0977(9) Uani 0.2143(11) 1 d . . P E 1
I3 I 0.37136(7) 0.79130(17) 0.33354(6) 0.0514(8) Uani 0.1245(12) 1 d . . P F 2
I4 I 0.3370(2) 0.6977(2) 0.28406(9) 0.143(3) Uani 0.1245(12) 1 d . . P F 2
I5 I 0.3489(3) 0.7508(6) 0.33732(19) 0.067(3) Uani 0.0404(11) 1 d . . P G 3
I6 I 0.3784(3) 0.7617(6) 0.2902(2) 0.074(3) Uani 0.0404(11) 1 d . . P G 3


_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 1.9084(16) . ?
Cr1 F8 1.9102(16) . ?
Cr1 O1 1.956(2) . ?
Cr1 O3 1.957(2) . ?
Cr1 O30 1.951(2) . ?
Cr1 O32 1.967(2) . ?
Cr2 F1 1.9105(16) . ?
Cr2 F2 1.9268(16) . ?
Cr2 O2 1.960(2) . ?
Cr2 O4 1.968(2) . ?
Cr2 O5 1.948(2) . ?
Cr2 O7 1.958(2) . ?
Cr3 F2 1.9199(16) . ?
Cr3 F3 1.9249(16) . ?
Cr3 O6 1.944(2) . ?
Cr3 O8 1.944(2) . ?
Cr3 O9 1.950(2) . ?
Cr3 O11 1.957(2) . ?
Cr4 F3 1.9114(16) . ?
Cr4 F4 1.9110(16) . ?
Cr4 O10 1.944(2) . ?
Cr4 O12 1.954(2) . ?
Cr4 O13 1.957(2) . ?
Cr4 O15 1.960(2) . ?
Cr5 F4 1.9160(16) . ?
Cr5 F5 1.9079(16) . ?
Cr5 O14 1.951(2) . ?
Cr5 O16 1.964(2) . ?
Cr5 O17 1.957(2) . ?
Cr5 O19 1.961(2) . ?
Cr6 F5 1.9132(16) . ?
Cr6 F6 1.9219(16) . ?
Cr6 O18 1.948(2) . ?
Cr6 O20 1.958(2) . ?
Cr6 O21 1.955(2) . ?
Cr6 O23 1.962(2) . ?
Cr7 F6 1.9241(16) . ?
Cr7 F7 1.9143(16) . ?
Cr7 O22 1.948(2) . ?
Cr7 O24 1.957(2) . ?
Cr7 O25 1.954(2) . ?
Cr7 O27 1.955(2) . ?
Cr8 F7 1.8996(16) . ?
Cr8 F8 1.9161(16) . ?
Cr8 O26 1.957(2) . ?
Cr8 O28 1.957(2) . ?
Cr8 O29 1.956(2) . ?
Cr8 O31 1.958(2) . ?
O1 C1 1.262(4) . ?
O2 C1 1.254(4) . ?
O3 C6 1.257(4) . ?
O4 C6 1.264(4) . ?
O5 C11 1.260(4) . ?
O6 C11 1.253(4) . ?
O7 C16 1.261(4) . ?
O8 C16 1.263(4) . ?
O9 C21 1.246(4) . ?
O10 C21 1.246(4) . ?
O11 C26 1.249(4) . ?
O12 C26 1.253(4) . ?
O13 C31 1.242(4) . ?
O14 C31 1.246(4) . ?
O15 C39 1.247(4) . ?
O16 C39 1.247(4) . ?
O17 C47 1.252(4) . ?
O18 C47 1.255(4) . ?
O19 C52 1.256(4) . ?
O20 C52 1.260(4) . ?
O21 C57 1.259(3) . ?
O22 C57 1.258(3) . ?
O23 C62 1.264(4) . ?
O24 C62 1.263(4) . ?
O25 C67 1.257(4) . ?
O26 C67 1.262(4) . ?
O27 C75 1.267(4) . ?
O28 C75 1.246(4) . ?
O29 C83 1.256(4) . ?
O30 C83 1.266(4) . ?
O31 C88 1.264(4) . ?
O32 C88 1.263(4) . ?
C1 C2 1.529(4) . ?
C2 C3 1.538(5) . ?
C2 C4 1.525(5) . ?
C2 C5 1.519(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.525(4) . ?
C7 C8 1.554(6) . ?
C7 C9 1.505(5) . ?
C7 C10 1.520(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.531(4) . ?
C12 C13 1.543(5) . ?
C12 C14 1.523(5) . ?
C12 C15 1.513(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.519(4) . ?
C17 C18 1.520(5) . ?
C17 C19 1.527(5) . ?
C17 C20 1.545(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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 C22 1.519(4) . ?
C22 C23 1.519(6) . ?
C22 C24 1.534(7) . ?
C22 C25 1.512(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
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 C27 1.534(4) . ?
C27 C28 1.488(7) . ?
C27 C29 1.540(7) . ?
C27 C30 1.526(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.523(4) . ?
C32 C33 1.568(6) . ?
C32 C35 1.514(6) . ?
C32 C37 1.494(6) . ?
C32 C34 1.493(14) . ?
C32 C36 1.568(14) . ?
C32 C38 1.532(13) . ?
C39 C40 1.532(4) . ?
C40 C41 1.493(6) . ?
C40 C43 1.502(6) . ?
C40 C45 1.521(6) . ?
C40 C42 1.523(14) . ?
C40 C44 1.474(13) . ?
C40 C46 1.508(13) . ?
C47 C48 1.521(4) . ?
C48 C49 1.527(5) . ?
C48 C50 1.512(6) . ?
C48 C51 1.544(6) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.532(4) . ?
C53 C54 1.502(5) . ?
C53 C55 1.551(6) . ?
C53 C56 1.519(6) . ?
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 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.530(4) . ?
C58 C59 1.522(4) . ?
C58 C60 1.541(4) . ?
C58 C61 1.524(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.522(4) . ?
C63 C64 1.537(5) . ?
C63 C65 1.541(4) . ?
C63 C66 1.521(5) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.526(4) . ?
C68 C70 1.502(6) . ?
C68 C72 1.550(7) . ?
C68 C74 1.517(6) . ?
C68 C69 1.542(14) . ?
C68 C71 1.516(13) . ?
C68 C73 1.500(14) . ?
C75 C76 1.525(3) . ?
C76 C78 1.527(3) . ?
C76 C80 1.530(3) . ?
C76 C82 1.523(3) . ?
C76 C77 1.527(4) . ?
C76 C79 1.524(3) . ?
C76 C81 1.526(4) . ?
C83 C84 1.516(4) . ?
C84 C85 1.542(6) . ?
C84 C86 1.535(5) . ?
C84 C87 1.521(6) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C89 1.517(4) . ?
C89 C90 1.534(5) . ?
C89 C91 1.527(5) . ?
C89 C92 1.524(5) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 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 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
I1 I2 2.656(3) . ?
I3 I4 2.576(4) . ?
I5 I6 2.626(13) . ?

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 89.36(7) . . ?
F1 Cr1 O1 93.24(8) . . ?
F1 Cr1 O3 91.48(8) . . ?
F1 Cr1 O30 179.41(9) . . ?
F1 Cr1 O32 88.54(8) . . ?
F8 Cr1 O1 177.40(8) . . ?
F8 Cr1 O3 90.33(8) . . ?
F8 Cr1 O30 90.05(8) . . ?
F8 Cr1 O32 92.61(8) . . ?
O1 Cr1 O3 89.62(9) . . ?
O1 Cr1 O32 87.45(9) . . ?
O3 Cr1 O32 177.07(9) . . ?
O30 Cr1 O1 87.35(9) . . ?
O30 Cr1 O3 88.46(9) . . ?
O30 Cr1 O32 91.55(9) . . ?
F1 Cr2 F2 89.47(7) . . ?
F1 Cr2 O2 91.78(8) . . ?
F1 Cr2 O4 91.36(8) . . ?
F1 Cr2 O5 177.68(8) . . ?
F1 Cr2 O7 87.31(8) . . ?
F2 Cr2 O2 178.37(8) . . ?
F2 Cr2 O4 90.17(8) . . ?
F2 Cr2 O5 92.29(8) . . ?
F2 Cr2 O7 90.32(8) . . ?
O2 Cr2 O4 90.84(9) . . ?
O5 Cr2 O2 86.49(9) . . ?
O5 Cr2 O4 87.12(9) . . ?
O5 Cr2 O7 94.19(9) . . ?
O7 Cr2 O2 88.70(9) . . ?
O7 Cr2 O4 178.58(9) . . ?
F2 Cr3 F3 91.75(7) . . ?
F2 Cr3 O6 90.14(9) . . ?
F2 Cr3 O8 90.43(8) . . ?
F2 Cr3 O9 175.28(9) . . ?
F2 Cr3 O11 90.33(9) . . ?
F3 Cr3 O6 176.89(9) . . ?
F3 Cr3 O8 87.53(8) . . ?
F3 Cr3 O9 92.86(8) . . ?
F3 Cr3 O11 90.28(8) . . ?
O6 Cr3 O8 94.92(10) . . ?
O6 Cr3 O9 85.29(10) . . ?
O6 Cr3 O11 87.24(10) . . ?
O8 Cr3 O9 88.78(10) . . ?
O8 Cr3 O11 177.71(10) . . ?
O9 Cr3 O11 90.64(10) . . ?
F3 Cr4 O10 92.84(9) . . ?
F3 Cr4 O12 90.80(8) . . ?
F3 Cr4 O13 178.25(9) . . ?
F3 Cr4 O15 90.43(9) . . ?
F4 Cr4 F3 90.09(7) . . ?
F4 Cr4 O10 176.88(9) . . ?
F4 Cr4 O12 89.86(9) . . ?
F4 Cr4 O13 91.33(9) . . ?
F4 Cr4 O15 92.15(8) . . ?
O10 Cr4 O12 91.17(12) . . ?
O10 Cr4 O13 85.76(11) . . ?
O10 Cr4 O15 86.77(11) . . ?
O12 Cr4 O13 88.18(11) . . ?
O12 Cr4 O15 177.65(11) . . ?
O13 Cr4 O15 90.55(12) . . ?
F4 Cr5 O14 92.18(8) . . ?
F4 Cr5 O16 91.61(8) . . ?
F4 Cr5 O17 178.04(9) . . ?
F4 Cr5 O19 89.45(8) . . ?
F5 Cr5 F4 88.71(7) . . ?
F5 Cr5 O14 178.53(9) . . ?
F5 Cr5 O16 90.53(9) . . ?
F5 Cr5 O17 92.48(9) . . ?
F5 Cr5 O19 90.36(8) . . ?
O14 Cr5 O16 90.61(11) . . ?
O14 Cr5 O17 86.66(10) . . ?
O14 Cr5 O19 88.49(10) . . ?
O17 Cr5 O16 86.82(11) . . ?
O17 Cr5 O19 92.10(11) . . ?
O19 Cr5 O16 178.63(11) . . ?
F5 Cr6 F6 90.40(7) . . ?
F5 Cr6 O18 93.29(8) . . ?
F5 Cr6 O20 90.15(8) . . ?
F5 Cr6 O21 177.62(8) . . ?
F5 Cr6 O23 84.66(8) . . ?
F6 Cr6 O18 175.35(8) . . ?
F6 Cr6 O20 90.25(8) . . ?
F6 Cr6 O21 89.98(8) . . ?
F6 Cr6 O23 90.12(8) . . ?
O18 Cr6 O20 92.57(9) . . ?
O18 Cr6 O21 86.44(8) . . ?
O18 Cr6 O23 87.41(9) . . ?
O20 Cr6 O23 174.80(9) . . ?
O21 Cr6 O20 87.50(9) . . ?
O21 Cr6 O23 97.68(9) . . ?
F6 Cr7 O22 90.54(8) . . ?
F6 Cr7 O24 90.88(8) . . ?
F6 Cr7 O25 176.34(8) . . ?
F6 Cr7 O27 90.99(9) . . ?
F7 Cr7 F6 88.86(7) . . ?
F7 Cr7 O22 178.00(9) . . ?
F7 Cr7 O24 84.90(8) . . ?
F7 Cr7 O25 94.01(8) . . ?
F7 Cr7 O27 90.50(8) . . ?
O22 Cr7 O24 97.01(9) . . ?
O22 Cr7 O25 86.67(9) . . ?
O22 Cr7 O27 87.60(9) . . ?
O25 Cr7 O24 87.13(9) . . ?
O25 Cr7 O27 91.25(10) . . ?
O27 Cr7 O24 175.01(9) . . ?
F7 Cr8 F8 88.51(7) . . ?
F7 Cr8 O26 92.06(8) . . ?
F7 Cr8 O28 91.14(8) . . ?
F7 Cr8 O29 177.92(8) . . ?
F7 Cr8 O31 90.33(8) . . ?
F8 Cr8 O26 178.47(8) . . ?
F8 Cr8 O28 89.40(8) . . ?
F8 Cr8 O29 92.36(8) . . ?
F8 Cr8 O31 90.92(8) . . ?
O26 Cr8 O31 87.66(9) . . ?
O28 Cr8 O26 92.01(10) . . ?
O28 Cr8 O31 178.50(9) . . ?
O29 Cr8 O26 87.12(9) . . ?
O29 Cr8 O28 86.98(9) . . ?
O29 Cr8 O31 91.54(9) . . ?
Cr1 F1 Cr2 123.97(8) . . ?
Cr3 F2 Cr2 124.29(8) . . ?
Cr4 F3 Cr3 124.03(8) . . ?
Cr4 F4 Cr5 124.43(8) . . ?
Cr5 F5 Cr6 124.81(8) . . ?
Cr6 F6 Cr7 124.76(8) . . ?
Cr8 F7 Cr7 123.29(8) . . ?
Cr1 F8 Cr8 123.04(8) . . ?
C1 O1 Cr1 134.89(19) . . ?
C1 O2 Cr2 130.12(19) . . ?
C6 O3 Cr1 129.44(19) . . ?
C6 O4 Cr2 135.88(19) . . ?
C11 O5 Cr2 133.01(19) . . ?
C11 O6 Cr3 133.4(2) . . ?
C16 O7 Cr2 131.27(19) . . ?
C16 O8 Cr3 134.41(19) . . ?
C21 O9 Cr3 135.9(2) . . ?
C21 O10 Cr4 133.0(2) . . ?
C26 O11 Cr3 132.7(2) . . ?
C26 O12 Cr4 135.6(2) . . ?
C31 O13 Cr4 134.6(2) . . ?
C31 O14 Cr5 134.5(2) . . ?
C39 O15 Cr4 134.9(2) . . ?
C39 O16 Cr5 133.8(2) . . ?
C47 O17 Cr5 134.1(2) . . ?
C47 O18 Cr6 134.4(2) . . ?
C52 O19 Cr5 134.8(2) . . ?
C52 O20 Cr6 133.18(19) . . ?
C57 O21 Cr6 134.18(18) . . ?
C57 O22 Cr7 132.64(18) . . ?
C62 O23 Cr6 130.88(18) . . ?
C62 O24 Cr7 130.31(18) . . ?
C67 O25 Cr7 133.8(2) . . ?
C67 O26 Cr8 130.3(2) . . ?
C75 O27 Cr7 128.5(2) . . ?
C75 O28 Cr8 135.3(2) . . ?
C83 O29 Cr8 132.9(2) . . ?
C83 O30 Cr1 128.42(19) . . ?
C88 O31 Cr8 128.22(19) . . ?
C88 O32 Cr1 134.53(19) . . ?
O1 C1 C2 115.8(3) . . ?
O2 C1 O1 125.5(3) . . ?
O2 C1 C2 118.7(3) . . ?
C1 C2 C3 107.9(3) . . ?
C4 C2 C1 107.6(3) . . ?
C4 C2 C3 109.0(3) . . ?
C5 C2 C1 111.0(3) . . ?
C5 C2 C3 110.3(3) . . ?
C5 C2 C4 110.9(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 . . ?
O3 C6 O4 125.7(3) . . ?
O3 C6 C7 118.1(3) . . ?
O4 C6 C7 116.2(3) . . ?
C6 C7 C8 105.9(3) . . ?
C9 C7 C6 111.0(3) . . ?
C9 C7 C8 110.9(4) . . ?
C9 C7 C10 110.8(3) . . ?
C10 C7 C6 109.2(3) . . ?
C10 C7 C8 108.9(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 . . ?
O5 C11 C12 117.6(3) . . ?
O6 C11 O5 125.6(3) . . ?
O6 C11 C12 116.7(3) . . ?
C11 C12 C13 110.6(3) . . ?
C14 C12 C11 104.5(3) . . ?
C14 C12 C13 108.0(3) . . ?
C15 C12 C11 111.0(3) . . ?
C15 C12 C13 110.4(3) . . ?
C15 C12 C14 112.1(4) . . ?
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 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 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 . . ?
O7 C16 O8 125.1(3) . . ?
O7 C16 C17 117.8(3) . . ?
O8 C16 C17 117.0(3) . . ?
C16 C17 C18 110.8(3) . . ?
C16 C17 C19 110.4(3) . . ?
C16 C17 C20 103.9(3) . . ?
C18 C17 C19 110.9(3) . . ?
C18 C17 C20 110.9(3) . . ?
C19 C17 C20 109.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 C22 117.5(3) . . ?
O10 C21 O9 125.4(3) . . ?
O10 C21 C22 117.0(3) . . ?
C21 C22 C23 110.2(3) . . ?
C21 C22 C24 104.5(3) . . ?
C23 C22 C24 110.8(5) . . ?
C25 C22 C21 110.6(3) . . ?
C25 C22 C23 110.1(4) . . ?
C25 C22 C24 110.5(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O11 C26 O12 125.7(3) . . ?
O11 C26 C27 118.2(3) . . ?
O12 C26 C27 116.1(3) . . ?
C26 C27 C29 107.5(4) . . ?
C28 C27 C26 111.7(3) . . ?
C28 C27 C29 108.9(4) . . ?
C28 C27 C30 114.7(4) . . ?
C30 C27 C26 107.5(3) . . ?
C30 C27 C29 106.1(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 O14 125.6(3) . . ?
O13 C31 C32 117.3(3) . . ?
O14 C31 C32 117.1(3) . . ?
C31 C32 C33 103.6(3) . . ?
C31 C32 C36 98.7(10) . . ?
C31 C32 C38 110.6(10) . . ?
C35 C32 C31 110.6(3) . . ?
C35 C32 C33 106.6(4) . . ?
C37 C32 C31 112.3(3) . . ?
C37 C32 C33 110.2(5) . . ?
C37 C32 C35 112.9(4) . . ?
C34 C32 C31 119.2(12) . . ?
C34 C32 C36 107.7(15) . . ?
C34 C32 C38 113.6(13) . . ?
C38 C32 C36 105.0(14) . . ?
O15 C39 O16 125.3(3) . . ?
O15 C39 C40 117.7(3) . . ?
O16 C39 C40 116.9(3) . . ?
C41 C40 C39 107.6(3) . . ?
C41 C40 C43 109.9(5) . . ?
C41 C40 C45 110.7(5) . . ?
C43 C40 C39 109.0(3) . . ?
C43 C40 C45 108.7(5) . . ?
C45 C40 C39 110.8(3) . . ?
C42 C40 C39 108.1(15) . . ?
C44 C40 C39 108.6(10) . . ?
C44 C40 C42 110.7(15) . . ?
C44 C40 C46 115.5(15) . . ?
C46 C40 C39 105.9(9) . . ?
C46 C40 C42 107.8(14) . . ?
O17 C47 O18 125.5(3) . . ?
O17 C47 C48 117.7(3) . . ?
O18 C47 C48 116.8(3) . . ?
C47 C48 C49 110.3(3) . . ?
C47 C48 C51 105.6(3) . . ?
C49 C48 C51 109.6(3) . . ?
C50 C48 C47 110.5(3) . . ?
C50 C48 C49 112.6(4) . . ?
C50 C48 C51 107.9(4) . . ?
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 O20 125.8(3) . . ?
O19 C52 C53 117.9(3) . . ?
O20 C52 C53 116.3(3) . . ?
C52 C53 C55 107.1(3) . . ?
C54 C53 C52 111.9(3) . . ?
C54 C53 C55 109.6(4) . . ?
C54 C53 C56 111.0(4) . . ?
C56 C53 C52 109.0(3) . . ?
C56 C53 C55 108.1(4) . . ?
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 C58 117.5(2) . . ?
O22 C57 O21 125.7(3) . . ?
O22 C57 C58 116.8(2) . . ?
C57 C58 C60 104.4(2) . . ?
C59 C58 C57 110.9(2) . . ?
C59 C58 C60 109.9(3) . . ?
C59 C58 C61 110.7(3) . . ?
C61 C58 C57 111.1(2) . . ?
C61 C58 C60 109.5(3) . . ?
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 C63 117.6(3) . . ?
O24 C62 O23 124.3(3) . . ?
O24 C62 C63 118.0(3) . . ?
C62 C63 C64 111.7(3) . . ?
C62 C63 C65 104.1(2) . . ?
C64 C63 C65 108.9(3) . . ?
C66 C63 C62 111.2(3) . . ?
C66 C63 C64 110.4(3) . . ?
C66 C63 C65 110.4(3) . . ?
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 125.3(3) . . ?
O25 C67 C68 117.9(3) . . ?
O26 C67 C68 116.8(3) . . ?
C67 C68 C72 105.7(3) . . ?
C67 C68 C69 102.5(13) . . ?
C70 C68 C67 109.8(3) . . ?
C70 C68 C72 109.8(5) . . ?
C70 C68 C74 112.6(5) . . ?
C74 C68 C67 111.1(3) . . ?
C74 C68 C72 107.6(5) . . ?
C71 C68 C67 110.7(10) . . ?
C71 C68 C69 109.3(14) . . ?
C73 C68 C67 110.2(12) . . ?
C73 C68 C69 111.3(15) . . ?
C73 C68 C71 112.5(15) . . ?
O27 C75 C76 113.9(3) . . ?
O28 C75 O27 126.3(3) . . ?
O28 C75 C76 119.8(3) . . ?
C75 C76 C78 109.33(18) . . ?
C75 C76 C80 109.07(18) . . ?
C75 C76 C77 93.2(7) . . ?
C75 C76 C81 109.1(7) . . ?
C78 C76 C80 108.80(18) . . ?
C82 C76 C75 110.30(18) . . ?
C82 C76 C78 109.58(19) . . ?
C82 C76 C80 109.73(19) . . ?
C79 C76 C75 123.9(7) . . ?
C79 C76 C77 109.5(2) . . ?
C79 C76 C81 110.0(2) . . ?
C81 C76 C77 109.4(2) . . ?
O29 C83 O30 126.0(3) . . ?
O29 C83 C84 118.7(3) . . ?
O30 C83 C84 115.2(3) . . ?
C83 C84 C85 107.3(3) . . ?
C83 C84 C86 110.5(3) . . ?
C83 C84 C87 108.0(3) . . ?
C86 C84 C85 109.7(4) . . ?
C87 C84 C85 110.6(4) . . ?
C87 C84 C86 110.8(3) . . ?
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 C89 116.9(3) . . ?
O32 C88 O31 125.0(3) . . ?
O32 C88 C89 118.0(3) . . ?
C88 C89 C90 110.6(3) . . ?
C88 C89 C91 106.7(3) . . ?
C88 C89 C92 108.9(3) . . ?
C91 C89 C90 110.2(3) . . ?
C92 C89 C90 109.0(3) . . ?
C92 C89 C91 111.3(4) . . ?
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 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with fomblin oil'
_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 3.084
_oxdiff_exptl_absorpt_empirical_full_min 0.545
_vrf_PLAT220_rrepw65             
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.7 Ratio 
RESPONSE: Large amount of pivalates ligands were disordered. The disordered
pivalates were modelled over two different positions where possible.
;
_vrf_PLAT230_rrepw65             
;
PROBLEM: Hirshfeld Test Diff for C75 -- C76 ........       16.3 su 
RESPONSE: Pivalate group disorder was modelled with isor command.
;
# start Validation Reply Form
_vrf_PLAT601_rrepw65             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        240 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_lrepw157_1_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859941'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_lrepw157_1_200_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        181 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
# end Validation Reply Form
_audit_creation_date             2018-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.31(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.62 O32'
_chemical_formula_weight         2265.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144I
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'
I I -0.4742 1.8119 '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                   34.7173(10)
_cell_length_b                   16.5607(5)
_cell_length_c                   44.517(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.303(5)
_cell_angle_gamma                90
_cell_volume                     23845.8(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16499
_cell_measurement_temperature    200.03(10)
_cell_measurement_theta_max      27.6610
_cell_measurement_theta_min      1.5860
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46025
_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    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9416
_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  0.0645
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       42
_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       -53
_diffrn_reflns_number            67798
_diffrn_reflns_point_group_measured_fraction_full 0.999
_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         1.557
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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    -69.00 -36.00   1.00    6.00    --   19.70  43.00-103.00   33
  2  ω    -66.00  78.00   1.00    6.00    --   19.70  60.00   0.00  144
  3  ω     82.00 108.00   1.00    6.00    --   19.70  60.00   0.00   26
  4  ω     -3.00  23.00   1.00    6.00    --   19.70  60.00 -90.00   26
  5  ω     76.00 102.00   1.00    6.00    --   19.70  60.00 -90.00   26
  6  ω     -7.00  88.00   1.00    6.00    --   19.70  43.00-103.00   95
;
_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      0.0095264000
_diffrn_orient_matrix_UB_12      -0.0283869000
_diffrn_orient_matrix_UB_13      -0.0070135000
_diffrn_orient_matrix_UB_21      0.0192596000
_diffrn_orient_matrix_UB_22      0.0068918000
_diffrn_orient_matrix_UB_23      0.0126371000
_diffrn_orient_matrix_UB_31      -0.0044164000
_diffrn_orient_matrix_UB_32      -0.0313149000
_diffrn_orient_matrix_UB_33      0.0091351000
_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                15765
_reflns_number_total             24321
_reflns_odcompleteness_completeness 83.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.16
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1555
_refine_ls_number_reflns         24321
_refine_ls_number_restraints     1431
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.020
_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)+(0.0669P)²+120.4134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1819
_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 and SIMU commands. I2 molecule is described as disordered over 3 positions. The atomic displacement parameters (adp) of I were modelled usig SIMU restrain command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 I4-I3 \\sim I2-I1 \\sim I6-I5
 with sigma of 0.02
 C13-C12 \\sim C13-C11 \\sim C12-C11
 with sigma of 0.004
 C10-C9 \\sim C10-C13 \\sim C10-C12 \\sim C10-C11
 with sigma of 0.002
 C106-C102 \\sim C106-C104 \\sim C102-C104 \\sim C105-C107 \\sim C105-C103
\\sim C107-C103
 with sigma of 0.004
 C101-C100 \\sim C101-C106 \\sim C101-C102 \\sim C101-C104 \\sim C101-C105
\\sim C101-C107 \\sim C101-
 C103
 with sigma of 0.002
 C45-C43 \\sim C45-C41 \\sim C43-C41 \\sim C46-C42 \\sim C46-C44 \\sim C42-C44
 with sigma of 0.004
 C40-C39 \\sim C40-C45 \\sim C40-C43 \\sim C40-C41 \\sim C40-C46 \\sim C40-C42
\\sim C40-C44
 with sigma of 0.002
 C67-C65 \\sim C67-C69 \\sim C65-C69 \\sim C70-C66 \\sim C70-C68 \\sim C66-C68
 with sigma of 0.004
 C64-C63 \\sim C64-C67 \\sim C64-C65 \\sim C64-C69 \\sim C64-C70 \\sim C64-C66
\\sim C64-C68
 with sigma of 0.002
 C91-C89 \\sim C91-C93 \\sim C89-C93 \\sim C92-C94 \\sim C92-C90 \\sim C94-C90
 with sigma of 0.004
 C88-C87 \\sim C88-C91 \\sim C88-C89 \\sim C88-C93 \\sim C88-C92 \\sim C88-C94
\\sim C88-C90
 with sigma of 0.002
 C27-C25 \\sim C27-C29 \\sim C25-C29 \\sim C26-C30 \\sim C26-C28 \\sim C30-C28
 with sigma of 0.004
 C24-C23 \\sim C24-C27 \\sim C24-C25 \\sim C24-C29 \\sim C24-C26 \\sim C24-C30
\\sim C24-C28
 with sigma of 0.002
 C61-C57 \\sim C61-C59 \\sim C57-C59 \\sim C62-C58 \\sim C62-C60 \\sim C58-C60
 with sigma of 0.004
 C56-C55 \\sim C56-C61 \\sim C56-C57 \\sim C56-C59 \\sim C56-C62 \\sim C56-C58
\\sim C56-C60
 with sigma of 0.002
 C33-C35 \\sim C33-C37 \\sim C35-C37 \\sim C38-C36 \\sim C38-C34 \\sim C36-C34
 with sigma of 0.004
 C32-C31 \\sim C32-C33 \\sim C32-C35 \\sim C32-C37 \\sim C32-C38 \\sim C32-C36
\\sim C32-C34
 with sigma of 0.002
 C85-C83 \\sim C85-C81 \\sim C83-C81 \\sim C82-C84 \\sim C82-C86 \\sim C84-C86
 with sigma of 0.004
 C80-C79 \\sim C80-C85 \\sim C80-C83 \\sim C80-C81 \\sim C80-C82 \\sim C80-C84
\\sim C80-C86
 with sigma of 0.002
 C51-C49 \\sim C51-C53 \\sim C49-C53 \\sim C54-C50 \\sim C54-C52 \\sim C50-C52
 with sigma of 0.004
 C48-C47 \\sim C48-C51 \\sim C48-C49 \\sim C48-C53 \\sim C48-C54 \\sim C48-C50
\\sim C48-C52
 with sigma of 0.002
 C17-C15 \\sim C17-C16 \\sim C15-C16
 with sigma of 0.004
 C14-C9 \\sim C14-C17 \\sim C14-C15 \\sim C14-C16
 with sigma of 0.002
 C78-C74 \\sim C78-C76 \\sim C74-C76 \\sim C75-C77 \\sim C75-C73 \\sim C77-C73
 with sigma of 0.006
 C72-C71 \\sim C72-C78 \\sim C72-C74 \\sim C72-C76 \\sim C72-C75 \\sim C72-C77
\\sim C72-C73
 with sigma of 0.003
 C7-C3 \\sim C7-C5 \\sim C3-C5 \\sim C8-C4 \\sim C8-C6 \\sim C4-C6
 with sigma of 0.004
 C2-C1 \\sim C2-C7 \\sim C2-C3 \\sim C2-C5 \\sim C2-C8 \\sim C2-C4 \\sim C2-C6
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
I1 \\sim I2 \\sim I3 \\sim I4 \\sim I5 \\sim I6: within 2A with sigma of 0.004
and sigma for terminal atoms of 0.008
C96 \\sim C97 \\sim C98 \\sim C99: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C32 \\sim C33 \\sim C35 \\sim C37 \\sim C34 \\sim C36 \\sim C38: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C17 \\sim C14 \\sim C10 \\sim C11 \\sim C16 \\sim C12 \\sim C13 \\sim C15:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C86 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C80: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C69 \\sim C70 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C64: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C61 \\sim C62 \\sim C59 \\sim C60 \\sim C56 \\sim C57 \\sim C58: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C76 \\sim C77 \\sim C78 \\sim C73 \\sim C74 \\sim C75 \\sim C72: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C5 \\sim C6 \\sim C7 \\sim C2 \\sim C8 \\sim C3 \\sim C4: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C101, C102, C104, C106, C103, C105, C107
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C40, C41, C43, C45, C42, C44, C46
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C64, C65, C67, C69, C66, C68, C70
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C88, C89, C91, C93, C90, C92, C94
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C24, C25, C27, C29, C26, C28, C30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C56, C57, C59, C61, C58, C60, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C96
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C32, C33, C35, C37, C34, C36, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C80, C81, C83, C85, C82, C84, C86
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C48, C49, C51, C53, C50, C52, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, C10, C11, C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C72, C74, C76, C78, C73, C75, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=FVAR(3)
 Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(4)
 Sof(C10)=Sof(C11)=Sof(H11S)=Sof(H11T)=Sof(H11U)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(4)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(5)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(5)
 Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C105)=Sof(H10M)=Sof(H10N)=
 Sof(H10O)=Sof(C107)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=1-FVAR(6)
 Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C104)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C106)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(6)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(7)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(7)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(8)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(8)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=1-FVAR(9)
 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(9)
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=1-FVAR(10)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(10)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(11)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(12)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(12)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=1-FVAR(13)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(13)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(14)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(14)
 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(15)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(15)
6.a Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,
 H11N,H11O), C117(H11P,H11Q,H11R), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,
 H7C), C11(H11S,H11T,H11U), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C53(H53A,
 H53B,H53C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C),
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C74(H74A,H74B,
 H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C85(H85A,H85B,H85C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C),
 C93(H93A,H93B,H93C), C102(H10A,H10B,H10C), C104(H10D,H10E,H10F), C106(H10G,
 H10H,H10I), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C58(H58A,
 H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C),
 C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C75(H75A,H75B,
 H75C), C77(H77A,H77B,H77C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C86(H86A,
 H86B,H86C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C103(H10J,H10K,H10L), C105(H10M,H10N,H10O), C107(H10P,H10Q,H10R)
;
_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 0.65948(2) 0.48454(4) 0.64217(2) 0.02755(17) Uani 1 1 d . . . . .
Cr2 Cr 0.69785(2) 0.61767(4) 0.60340(2) 0.02915(17) Uani 1 1 d . . . . .
Cr3 Cr 0.68860(2) 0.81819(4) 0.59055(2) 0.03087(17) Uani 1 1 d . . . . .
Cr4 Cr 0.61289(2) 0.95130(4) 0.58526(2) 0.02966(17) Uani 1 1 d . . . . .
Cr5 Cr 0.53030(2) 0.94809(4) 0.60878(2) 0.03319(18) Uani 1 1 d . . . . .
Cr6 Cr 0.48166(2) 0.80934(4) 0.63803(2) 0.03483(18) Uani 1 1 d . . . . .
Cr7 Cr 0.49830(2) 0.61276(4) 0.65880(2) 0.03379(18) Uani 1 1 d . . . . .
Cr8 Cr 0.57505(2) 0.48150(4) 0.66374(2) 0.02665(16) Uani 1 1 d . . . . .
F1 F 0.65409(7) 0.57617(14) 0.61486(6) 0.0295(5) Uani 1 1 d . . . . .
F2 F 0.68479(7) 0.72364(14) 0.61382(6) 0.0310(6) Uani 1 1 d . . . . .
F3 F 0.63268(7) 0.84399(14) 0.58418(6) 0.0290(5) Uani 1 1 d . . . . .
F4 F 0.58500(7) 0.91537(14) 0.61305(6) 0.0301(6) Uani 1 1 d . . . . .
F5 F 0.51475(7) 0.83935(14) 0.61373(6) 0.0293(5) Uani 1 1 d . . . . .
F6 F 0.51717(7) 0.71946(14) 0.65577(6) 0.0312(6) Uani 1 1 d . . . . .
F7 F 0.54038(7) 0.57208(14) 0.64516(6) 0.0310(6) Uani 1 1 d . . . . .
F8 F 0.62158(7) 0.53467(14) 0.65890(6) 0.0300(6) Uani 1 1 d . . . . .
O1 O 0.69645(10) 0.4273(2) 0.62534(9) 0.0428(8) Uani 1 1 d . . . . .
O2 O 0.71086(11) 0.5103(2) 0.59131(9) 0.0429(8) Uani 1 1 d . . . . .
O3 O 0.70655(10) 0.5348(2) 0.67581(8) 0.0458(9) Uani 1 1 d . . . . .
O4 O 0.73703(9) 0.6044(2) 0.64768(8) 0.0409(8) Uani 1 1 d . . . . .
O5 O 0.74416(10) 0.6575(2) 0.59263(8) 0.0408(8) Uani 1 1 d . . . . .
O6 O 0.74590(10) 0.7916(2) 0.59733(9) 0.0426(8) Uani 1 1 d . . . . .
O7 O 0.66032(10) 0.6308(2) 0.55887(7) 0.0381(8) Uani 1 1 d . . . . .
O8 O 0.66905(10) 0.76025(19) 0.54916(7) 0.0369(8) Uani 1 1 d . . . . .
O9 O 0.69560(10) 0.9134(2) 0.56701(9) 0.0446(9) Uani 1 1 d . . . . .
O10 O 0.63960(11) 0.9908(2) 0.55629(8) 0.0443(9) Uani 1 1 d . . . . .
O11 O 0.70875(10) 0.8795(2) 0.63061(8) 0.0400(8) Uani 1 1 d . . . . .
O12 O 0.66212(10) 0.97772(19) 0.62299(8) 0.0404(8) Uani 1 1 d . . . . .
O13 O 0.59534(11) 1.06223(19) 0.58687(9) 0.0440(9) Uani 1 1 d . . . . .
O14 O 0.54446(13) 1.0604(2) 0.60551(10) 0.0538(10) Uani 1 1 d . . . . .
O15 O 0.56472(10) 0.9226(2) 0.54741(7) 0.0383(8) Uani 1 1 d . . . . .
O16 O 0.51068(10) 0.9278(2) 0.56256(8) 0.0435(8) Uani 1 1 d . . . . .
O17 O 0.47570(12) 0.9891(2) 0.60301(10) 0.0562(10) Uani 1 1 d . . . . .
O18 O 0.44318(12) 0.8982(2) 0.62100(11) 0.0640(12) Uani 1 1 d . . . . .
O19 O 0.54915(12) 0.9645(2) 0.65540(9) 0.0513(10) Uani 1 1 d . . . . .
O20 O 0.51557(13) 0.8759(2) 0.67409(9) 0.0519(10) Uani 1 1 d . . . . .
O21 O 0.44784(13) 0.7819(2) 0.66331(11) 0.0606(11) Uani 1 1 d . . . . .
O22 O 0.45544(11) 0.6523(2) 0.67380(10) 0.0547(10) Uani 1 1 d . . . . .
O23 O 0.44577(10) 0.7451(2) 0.60202(9) 0.0509(10) Uani 1 1 d . . . . .
O24 O 0.45939(11) 0.6160(2) 0.61398(9) 0.0523(10) Uani 1 1 d . . . . .
O25 O 0.47745(11) 0.5043(2) 0.66109(11) 0.0573(11) Uani 1 1 d . . . . .
O26 O 0.52978(10) 0.42009(19) 0.66812(9) 0.0410(8) Uani 1 1 d . . . . .
O27 O 0.53591(11) 0.6082(2) 0.70376(8) 0.0432(8) Uani 1 1 d . . . . .
O28 O 0.58931(10) 0.5289(2) 0.70669(7) 0.0381(8) Uani 1 1 d . . . . .
O29 O 0.61045(9) 0.39054(18) 0.68473(8) 0.0362(8) Uani 1 1 d . . . . .
O30 O 0.66619(10) 0.39319(19) 0.67137(8) 0.0375(8) Uani 1 1 d . . . . .
O31 O 0.55775(9) 0.44180(18) 0.61947(7) 0.0338(7) Uani 1 1 d . . . . .
O32 O 0.61331(9) 0.44011(18) 0.60596(7) 0.0318(7) Uani 1 1 d . . . . .
C1 C 0.71007(15) 0.4425(3) 0.60340(13) 0.0419(12) Uani 1 1 d D . . . .
C2 C 0.72688(19) 0.3711(3) 0.59030(16) 0.0940(18) Uani 1 1 d D U . . .
C9 C 0.73513(18) 0.5767(4) 0.67287(14) 0.0715(18) Uani 1 1 d D U . . .
C18 C 0.76145(14) 0.7247(3) 0.59522(12) 0.0383(11) Uani 1 1 d . . . . .
C19 C 0.80549(17) 0.7277(4) 0.59529(16) 0.0565(15) Uani 1 1 d . . . . .
C20 C 0.83241(18) 0.7662(5) 0.62700(19) 0.086(2) Uani 1 1 d . . . . .
H20A H 0.832609 0.732515 0.644598 0.129 Uiso 1 1 calc R . . . .
H20B H 0.860106 0.772086 0.627403 0.129 Uiso 1 1 calc R . . . .
H20C H 0.821510 0.818372 0.629006 0.129 Uiso 1 1 calc R . . . .
C21 C 0.8053(3) 0.7815(5) 0.5675(2) 0.105(3) Uani 1 1 d . . . . .
H21A H 0.788324 0.757336 0.547400 0.157 Uiso 1 1 calc R . . . .
H21B H 0.794413 0.833587 0.569519 0.157 Uiso 1 1 calc R . . . .
H21C H 0.833009 0.787301 0.567916 0.157 Uiso 1 1 calc R . . . .
C22 C 0.8206(2) 0.6430(4) 0.5918(2) 0.087(2) Uani 1 1 d . . . . .
H22A H 0.803076 0.620239 0.571599 0.131 Uiso 1 1 calc R . . . .
H22B H 0.848456 0.645856 0.592337 0.131 Uiso 1 1 calc R . . . .
H22C H 0.819713 0.609708 0.609156 0.131 Uiso 1 1 calc R . . . .
C23 C 0.65666(14) 0.6899(3) 0.54025(10) 0.0348(11) Uani 1 1 d D . . . .
C24 C 0.63756(13) 0.6735(2) 0.50432(9) 0.0512(13) Uani 1 1 d D U . . .
C31 C 0.67318(16) 0.9730(3) 0.55386(12) 0.0403(12) Uani 1 1 d D . . . .
C32 C 0.68984(14) 1.0262(3) 0.53333(12) 0.0722(14) Uani 1 1 d D U . . .
C39 C 0.69589(14) 0.9442(3) 0.63834(11) 0.0371(11) Uani 1 1 d D . . . .
C40 C 0.72438(14) 0.9885(3) 0.66801(10) 0.0642(15) Uani 1 1 d D U . . .
C47 C 0.57198(16) 1.0955(3) 0.59877(12) 0.0416(12) Uani 1 1 d D . . . .
C48 C 0.57816(14) 1.1852(2) 0.60637(11) 0.0557(13) Uani 1 1 d D U . . .
C55 C 0.52803(14) 0.9090(3) 0.54360(10) 0.0342(11) Uani 1 1 d D . . . .
C56 C 0.50242(13) 0.8600(2) 0.51376(10) 0.0663(14) Uani 1 1 d D U . . .
C63 C 0.44582(15) 0.9643(3) 0.60901(12) 0.0407(12) Uani 1 1 d D . . . .
C64 C 0.40931(15) 1.0221(3) 0.60244(12) 0.0776(16) Uani 1 1 d D U . . .
C71 C 0.54006(15) 0.9330(3) 0.67720(11) 0.0403(12) Uani 1 1 d D . . . .
C72 C 0.55947(18) 0.9676(4) 0.71092(12) 0.0899(18) Uani 1 1 d D U . . .
C79 C 0.44035(14) 0.7193(3) 0.67503(11) 0.0374(11) Uani 1 1 d D . . . .
C80 C 0.41086(17) 0.7244(3) 0.69297(14) 0.0851(16) Uani 1 1 d D U . . .
C87 C 0.43947(13) 0.6718(3) 0.59600(11) 0.0385(12) Uani 1 1 d D . . . .
C88 C 0.40460(13) 0.6488(3) 0.56519(11) 0.0624(16) Uani 1 1 d D U . . .
C95 C 0.49335(14) 0.4350(3) 0.66498(12) 0.0392(12) Uani 1 1 d . . . . .
C96 C 0.4656(2) 0.3646(4) 0.6648(2) 0.0825(16) Uani 1 1 d . U . . .
C97 C 0.4897(3) 0.2971(5) 0.6848(2) 0.109(2) Uani 1 1 d . U . . .
H97A H 0.471496 0.253204 0.684348 0.164 Uiso 1 1 calc R . . . .
H97B H 0.510133 0.279326 0.676385 0.164 Uiso 1 1 calc R . . . .
H97C H 0.503225 0.315210 0.706626 0.164 Uiso 1 1 calc R . . . .
C98 C 0.4497(2) 0.3336(5) 0.6286(2) 0.094(2) Uani 1 1 d . U . . .
H98A H 0.433763 0.375250 0.614606 0.141 Uiso 1 1 calc R . . . .
H98B H 0.472937 0.320061 0.622803 0.141 Uiso 1 1 calc R . . . .
H98C H 0.432725 0.286579 0.626619 0.141 Uiso 1 1 calc R . . . .
C99 C 0.4288(2) 0.3913(4) 0.6729(2) 0.0821(18) Uani 1 1 d . U . . .
H99A H 0.414980 0.434910 0.658920 0.123 Uiso 1 1 calc R . . . .
H99B H 0.410040 0.346842 0.669925 0.123 Uiso 1 1 calc R . . . .
H99C H 0.438062 0.409053 0.694893 0.123 Uiso 1 1 calc R . . . .
C100 C 0.57071(15) 0.5766(3) 0.71851(10) 0.0360(11) Uani 1 1 d D . . . .
C101 C 0.59263(16) 0.5976(3) 0.75393(10) 0.0688(17) Uani 1 1 d D U . . .
C108 C 0.64664(13) 0.3703(3) 0.68842(10) 0.0284(10) Uani 1 1 d . . . . .
C109 C 0.66935(15) 0.3145(3) 0.71671(11) 0.0379(11) Uani 1 1 d . . . . .
C110 C 0.6922(2) 0.3712(4) 0.74424(15) 0.081(2) Uani 1 1 d . . . . .
H11A H 0.672691 0.404507 0.749162 0.121 Uiso 1 1 calc R . . . .
H11B H 0.707857 0.340168 0.762922 0.121 Uiso 1 1 calc R . . . .
H11C H 0.710664 0.404710 0.738038 0.121 Uiso 1 1 calc R . . . .
C111 C 0.70010(18) 0.2618(4) 0.70887(14) 0.0582(16) Uani 1 1 d . . . . .
H11D H 0.685559 0.226008 0.691465 0.087 Uiso 1 1 calc R . . . .
H11E H 0.718526 0.295224 0.702637 0.087 Uiso 1 1 calc R . . . .
H11F H 0.715719 0.230682 0.727522 0.087 Uiso 1 1 calc R . . . .
C112 C 0.6391(2) 0.2621(4) 0.72573(15) 0.0698(19) Uani 1 1 d . . . . .
H11G H 0.619795 0.296041 0.730654 0.105 Uiso 1 1 calc R . . . .
H11H H 0.624503 0.227409 0.707976 0.105 Uiso 1 1 calc R . . . .
H11I H 0.654079 0.229944 0.744238 0.105 Uiso 1 1 calc R . . . .
C113 C 0.57507(14) 0.4455(2) 0.59898(11) 0.0314(10) Uani 1 1 d . . . . .
C114 C 0.54824(17) 0.4623(3) 0.56417(12) 0.0464(14) Uani 1 1 d . . . . .
C115 C 0.5686(3) 0.4321(5) 0.54106(14) 0.082(2) Uani 1 1 d . . . . .
H11J H 0.550943 0.443518 0.519258 0.124 Uiso 1 1 calc R . . . .
H11K H 0.594678 0.458799 0.545721 0.124 Uiso 1 1 calc R . . . .
H11L H 0.573012 0.374842 0.543685 0.124 Uiso 1 1 calc R . . . .
C116 C 0.5054(2) 0.4263(4) 0.55549(16) 0.086(3) Uani 1 1 d . . . . .
H11M H 0.489254 0.438104 0.533344 0.128 Uiso 1 1 calc R . . . .
H11N H 0.507535 0.368903 0.558547 0.128 Uiso 1 1 calc R . . . .
H11O H 0.492144 0.449257 0.569069 0.128 Uiso 1 1 calc R . . . .
C117 C 0.5455(2) 0.5548(3) 0.56217(14) 0.0620(18) Uani 1 1 d . . . . .
H11P H 0.528842 0.570725 0.540620 0.093 Uiso 1 1 calc R . . . .
H11Q H 0.533261 0.574580 0.576911 0.093 Uiso 1 1 calc R . . . .
H11R H 0.572782 0.577044 0.567743 0.093 Uiso 1 1 calc R . . . .
C3 C 0.7664(3) 0.3960(5) 0.5853(3) 0.099(2) Uani 0.728(6) 1 d D U P A 1
H3A H 0.776910 0.351016 0.577038 0.148 Uiso 0.728(6) 1 calc R . P A 1
H3B H 0.760483 0.439875 0.570166 0.148 Uiso 0.728(6) 1 calc R . P A 1
H3C H 0.786635 0.412928 0.605478 0.148 Uiso 0.728(6) 1 calc R . P A 1
C5 C 0.6934(3) 0.3504(6) 0.5580(2) 0.103(2) Uani 0.728(6) 1 d D U P A 1
H5A H 0.668591 0.334801 0.561297 0.154 Uiso 0.728(6) 1 calc R . P A 1
H5B H 0.687805 0.396827 0.544096 0.154 Uiso 0.728(6) 1 calc R . P A 1
H5C H 0.702591 0.306678 0.548118 0.154 Uiso 0.728(6) 1 calc R . P A 1
C7 C 0.7353(3) 0.2981(5) 0.6127(2) 0.099(2) Uani 0.728(6) 1 d D U P A 1
H7A H 0.710314 0.282771 0.615728 0.149 Uiso 0.728(6) 1 calc R . P A 1
H7B H 0.744860 0.253953 0.603263 0.149 Uiso 0.728(6) 1 calc R . P A 1
H7C H 0.756056 0.311703 0.633126 0.149 Uiso 0.728(6) 1 calc R . P A 1
C10 C 0.7770(3) 0.5859(7) 0.7016(2) 0.118(2) Uani 0.474(8) 1 d D U P B 1
C11 C 0.8078(5) 0.5291(10) 0.6938(4) 0.120(2) Uani 0.474(8) 1 d D U P B 1
H11S H 0.799902 0.473880 0.694861 0.181 Uiso 0.474(8) 1 calc R . P B 1
H11T H 0.807168 0.540486 0.672459 0.181 Uiso 0.474(8) 1 calc R . P B 1
H11U H 0.835184 0.537764 0.709115 0.181 Uiso 0.474(8) 1 calc R . P B 1
C12 C 0.7722(5) 0.5633(11) 0.7340(3) 0.119(2) Uani 0.474(8) 1 d D U P B 1
H12A H 0.753011 0.599736 0.737976 0.179 Uiso 0.474(8) 1 calc R . P B 1
H12B H 0.762026 0.509062 0.732824 0.179 Uiso 0.474(8) 1 calc R . P B 1
H12C H 0.798546 0.567332 0.751302 0.179 Uiso 0.474(8) 1 calc R . P B 1
C13 C 0.7879(5) 0.6767(10) 0.7003(4) 0.120(3) Uani 0.474(8) 1 d D U P B 1
H13A H 0.768214 0.709434 0.705293 0.180 Uiso 0.474(8) 1 calc R . P B 1
H13B H 0.815122 0.686899 0.715720 0.180 Uiso 0.474(8) 1 calc R . P B 1
H13C H 0.787106 0.689621 0.679064 0.180 Uiso 0.474(8) 1 calc R . P B 1
C25 C 0.6699(2) 0.6264(4) 0.49620(18) 0.096(3) Uani 0.944(8) 1 d D U P C 1
H25A H 0.694287 0.658906 0.500708 0.144 Uiso 0.944(8) 1 calc R . P C 1
H25B H 0.676819 0.578088 0.508992 0.144 Uiso 0.944(8) 1 calc R . P C 1
H25C H 0.659235 0.612222 0.473751 0.144 Uiso 0.944(8) 1 calc R . P C 1
C27 C 0.6272(2) 0.7512(4) 0.48496(15) 0.078(2) Uani 0.944(8) 1 d D U P C 1
H27A H 0.651904 0.782799 0.489558 0.117 Uiso 0.944(8) 1 calc R . P C 1
H27B H 0.616019 0.738575 0.462372 0.117 Uiso 0.944(8) 1 calc R . P C 1
H27C H 0.607300 0.781272 0.490686 0.117 Uiso 0.944(8) 1 calc R . P C 1
C29 C 0.5989(2) 0.6228(4) 0.49732(17) 0.115(4) Uani 0.944(8) 1 d D U P C 1
H29A H 0.605740 0.573882 0.509676 0.172 Uiso 0.944(8) 1 calc R . P C 1
H29B H 0.578874 0.652623 0.503075 0.172 Uiso 0.944(8) 1 calc R . P C 1
H29C H 0.587593 0.609926 0.474761 0.172 Uiso 0.944(8) 1 calc R . P C 1
C33 C 0.6735(8) 1.1114(6) 0.5343(6) 0.076(2) Uani 0.235(10) 1 d D U P D 1
H33A H 0.682915 1.129956 0.556227 0.114 Uiso 0.235(10) 1 calc R . P D 1
H33B H 0.683606 1.146923 0.521782 0.114 Uiso 0.235(10) 1 calc R . P D 1
H33C H 0.643872 1.110787 0.525556 0.114 Uiso 0.235(10) 1 calc R . P D 1
C35 C 0.6752(8) 0.9956(15) 0.4986(2) 0.077(2) Uani 0.235(10) 1 d D U P D 1
H35A H 0.685663 0.942026 0.498318 0.115 Uiso 0.235(10) 1 calc R . P D 1
H35B H 0.645571 0.994675 0.489778 0.115 Uiso 0.235(10) 1 calc R . P D 1
H35C H 0.685305 1.030812 0.486004 0.115 Uiso 0.235(10) 1 calc R . P D 1
C37 C 0.7370(2) 1.0256(15) 0.5481(6) 0.075(2) Uani 0.235(10) 1 d D U P D 1
H37A H 0.745863 1.044923 0.569916 0.113 Uiso 0.235(10) 1 calc R . P D 1
H37B H 0.746902 0.971520 0.547987 0.113 Uiso 0.235(10) 1 calc R . P D 1
H37C H 0.747905 1.059985 0.535760 0.113 Uiso 0.235(10) 1 calc R . P D 1
C41 C 0.7328(8) 1.0678(9) 0.6544(5) 0.092(7) Uani 0.43(4) 1 d D U P E 1
H41A H 0.707100 1.093977 0.642547 0.137 Uiso 0.43(4) 1 calc R . P E 1
H41B H 0.749182 1.102047 0.671680 0.137 Uiso 0.43(4) 1 calc R . P E 1
H41C H 0.747549 1.057340 0.640200 0.137 Uiso 0.43(4) 1 calc R . P E 1
C43 C 0.7650(4) 0.9468(13) 0.6867(5) 0.095(7) Uani 0.43(4) 1 d D U P E 1
H43A H 0.779807 0.936477 0.672593 0.142 Uiso 0.43(4) 1 calc R . P E 1
H43B H 0.781352 0.980920 0.704103 0.142 Uiso 0.43(4) 1 calc R . P E 1
H43C H 0.759604 0.896635 0.695241 0.142 Uiso 0.43(4) 1 calc R . P E 1
C45 C 0.7009(7) 1.0049(17) 0.6903(5) 0.074(6) Uani 0.43(4) 1 d D U P E 1
H45A H 0.675202 1.031234 0.678385 0.112 Uiso 0.43(4) 1 calc R . P E 1
H45B H 0.695408 0.954786 0.698800 0.112 Uiso 0.43(4) 1 calc R . P E 1
H45C H 0.717155 1.039072 0.707663 0.112 Uiso 0.43(4) 1 calc R . P E 1
C49 C 0.5393(3) 1.2234(6) 0.6083(3) 0.084(3) Uani 0.685(15) 1 d D U P F 1
H49A H 0.517162 1.219074 0.587729 0.126 Uiso 0.685(15) 1 calc R . P F 1
H49B H 0.531665 1.195778 0.624303 0.126 Uiso 0.685(15) 1 calc R . P F 1
H49C H 0.544379 1.279243 0.614096 0.126 Uiso 0.685(15) 1 calc R . P F 1
C51 C 0.5899(4) 1.2274(5) 0.5805(2) 0.066(3) Uani 0.685(15) 1 d D U P F 1
H51A H 0.567455 1.223374 0.560125 0.099 Uiso 0.685(15) 1 calc R . P F 1
H51B H 0.595640 1.283319 0.586095 0.099 Uiso 0.685(15) 1 calc R . P F 1
H51C H 0.614050 1.202244 0.579001 0.099 Uiso 0.685(15) 1 calc R . P F 1
C53 C 0.6136(3) 1.1914(6) 0.63876(19) 0.113(4) Uani 0.685(15) 1 d D U P F 1
H53A H 0.637917 1.167164 0.637216 0.170 Uiso 0.685(15) 1 calc R . P F 1
H53B H 0.618955 1.247182 0.644656 0.170 Uiso 0.685(15) 1 calc R . P F 1
H53C H 0.606240 1.163718 0.654863 0.170 Uiso 0.685(15) 1 calc R . P F 1
C57 C 0.4576(2) 0.8903(11) 0.5022(3) 0.069(2) Uani 0.57(3) 1 d D U P G 1
H57A H 0.441120 0.860302 0.483515 0.104 Uiso 0.57(3) 1 calc R . P G 1
H57B H 0.446803 0.883079 0.519056 0.104 Uiso 0.57(3) 1 calc R . P G 1
H57C H 0.456852 0.946609 0.496838 0.104 Uiso 0.57(3) 1 calc R . P G 1
C59 C 0.5050(6) 0.7720(4) 0.5251(3) 0.070(2) Uani 0.57(3) 1 d D U P G 1
H59A H 0.489441 0.738252 0.507274 0.105 Uiso 0.57(3) 1 calc R . P G 1
H59B H 0.533391 0.754926 0.533213 0.105 Uiso 0.57(3) 1 calc R . P G 1
H59C H 0.493872 0.767685 0.541844 0.105 Uiso 0.57(3) 1 calc R . P G 1
C61 C 0.5201(4) 0.8688(11) 0.4869(3) 0.0689(19) Uani 0.57(3) 1 d D U P G 1
H61A H 0.503674 0.837777 0.468515 0.103 Uiso 0.57(3) 1 calc R . P G 1
H61B H 0.519582 0.924594 0.480987 0.103 Uiso 0.57(3) 1 calc R . P G 1
H61C H 0.548064 0.849437 0.494546 0.103 Uiso 0.57(3) 1 calc R . P G 1
C65 C 0.3687(3) 0.9791(9) 0.5982(4) 0.082(2) Uani 0.446(15) 1 d D U P H 1
H65A H 0.347041 1.018264 0.594208 0.123 Uiso 0.446(15) 1 calc R . P H 1
H65B H 0.361953 0.942394 0.580375 0.123 Uiso 0.446(15) 1 calc R . P H 1
H65C H 0.371680 0.949588 0.617526 0.123 Uiso 0.446(15) 1 calc R . P H 1
C67 C 0.4053(5) 1.0696(9) 0.5720(3) 0.081(2) Uani 0.446(15) 1 d D U P H 1
H67A H 0.431037 1.096198 0.574993 0.121 Uiso 0.446(15) 1 calc R . P H 1
H67B H 0.398706 1.033218 0.554026 0.121 Uiso 0.446(15) 1 calc R . P H 1
H67C H 0.383800 1.109078 0.567869 0.121 Uiso 0.446(15) 1 calc R . P H 1
C69 C 0.4217(5) 1.0782(9) 0.6317(3) 0.083(2) Uani 0.446(15) 1 d D U P H 1
H69A H 0.447259 1.104752 0.633991 0.125 Uiso 0.446(15) 1 calc R . P H 1
H69B H 0.400527 1.117947 0.628695 0.125 Uiso 0.446(15) 1 calc R . P H 1
H69C H 0.425272 1.047293 0.650740 0.125 Uiso 0.446(15) 1 calc R . P H 1
C74 C 0.5557(6) 0.9245(11) 0.7397(3) 0.094(2) Uani 0.346(8) 1 d D U P I 1
H74A H 0.569800 0.955013 0.758950 0.141 Uiso 0.346(8) 1 calc R . P I 1
H74B H 0.527068 0.919269 0.736879 0.141 Uiso 0.346(8) 1 calc R . P I 1
H74C H 0.567954 0.871816 0.741681 0.141 Uiso 0.346(8) 1 calc R . P I 1
C76 C 0.5349(5) 1.0458(8) 0.7054(4) 0.092(2) Uani 0.346(8) 1 d D U P I 1
H76A H 0.537110 1.073605 0.687120 0.138 Uiso 0.346(8) 1 calc R . P I 1
H76B H 0.506403 1.033869 0.701307 0.138 Uiso 0.346(8) 1 calc R . P I 1
H76C H 0.545713 1.079441 0.724145 0.138 Uiso 0.346(8) 1 calc R . P I 1
C78 C 0.6045(3) 0.9884(12) 0.7179(4) 0.093(2) Uani 0.346(8) 1 d D U P I 1
H78A H 0.606894 1.015731 0.699642 0.139 Uiso 0.346(8) 1 calc R . P I 1
H78B H 0.614468 1.022863 0.736469 0.139 Uiso 0.346(8) 1 calc R . P I 1
H78C H 0.620576 0.939685 0.721984 0.139 Uiso 0.346(8) 1 calc R . P I 1
C81 C 0.4380(3) 0.7456(6) 0.7272(2) 0.093(2) Uani 0.696(6) 1 d D U P J 1
H81A H 0.458507 0.704337 0.735740 0.139 Uiso 0.696(6) 1 calc R . P J 1
H81B H 0.451338 0.796419 0.727422 0.139 Uiso 0.696(6) 1 calc R . P J 1
H81C H 0.421277 0.749378 0.740279 0.139 Uiso 0.696(6) 1 calc R . P J 1
C83 C 0.3897(3) 0.6445(5) 0.6930(2) 0.0886(19) Uani 0.696(6) 1 d D U P J 1
H83A H 0.410226 0.603195 0.701479 0.133 Uiso 0.696(6) 1 calc R . P J 1
H83B H 0.373310 0.648797 0.706281 0.133 Uiso 0.696(6) 1 calc R . P J 1
H83C H 0.372263 0.630916 0.671411 0.133 Uiso 0.696(6) 1 calc R . P J 1
C85 C 0.3786(3) 0.7895(5) 0.6797(2) 0.0897(19) Uani 0.696(6) 1 d D U P J 1
H85A H 0.360627 0.790472 0.691762 0.134 Uiso 0.696(6) 1 calc R . P J 1
H85B H 0.391963 0.840916 0.681416 0.134 Uiso 0.696(6) 1 calc R . P J 1
H85C H 0.362688 0.778324 0.657454 0.134 Uiso 0.696(6) 1 calc R . P J 1
C89 C 0.3783(4) 0.5853(8) 0.5728(3) 0.138(7) Uani 0.693(14) 1 d D U P K 1
H89A H 0.366482 0.607085 0.587501 0.207 Uiso 0.693(14) 1 calc R . P K 1
H89B H 0.356537 0.568965 0.553269 0.207 Uiso 0.693(14) 1 calc R . P K 1
H89C H 0.395097 0.539344 0.582463 0.207 Uiso 0.693(14) 1 calc R . P K 1
C91 C 0.4233(3) 0.6149(9) 0.5420(2) 0.118(6) Uani 0.693(14) 1 d D U P K 1
H91A H 0.439983 0.655513 0.537289 0.177 Uiso 0.693(14) 1 calc R . P K 1
H91B H 0.440172 0.569040 0.551669 0.177 Uiso 0.693(14) 1 calc R . P K 1
H91C H 0.401612 0.598661 0.522476 0.177 Uiso 0.693(14) 1 calc R . P K 1
C93 C 0.3784(4) 0.7217(6) 0.5503(3) 0.139(7) Uani 0.693(14) 1 d D U P K 1
H93A H 0.395320 0.761868 0.545489 0.209 Uiso 0.693(14) 1 calc R . P K 1
H93B H 0.356535 0.706003 0.530748 0.209 Uiso 0.693(14) 1 calc R . P K 1
H93C H 0.366883 0.743537 0.565122 0.209 Uiso 0.693(14) 1 calc R . P K 1
C102 C 0.6329(2) 0.6395(7) 0.7571(2) 0.130(5) Uani 0.811(12) 1 d D U P L 1
H10A H 0.649181 0.604472 0.749202 0.194 Uiso 0.811(12) 1 calc R . P L 1
H10B H 0.626986 0.688487 0.744706 0.194 Uiso 0.811(12) 1 calc R . P L 1
H10C H 0.648063 0.651980 0.779333 0.194 Uiso 0.811(12) 1 calc R . P L 1
C104 C 0.6023(4) 0.5204(5) 0.7738(2) 0.129(5) Uani 0.811(12) 1 d D U P L 1
H10D H 0.618541 0.485244 0.765952 0.193 Uiso 0.811(12) 1 calc R . P L 1
H10E H 0.617597 0.533414 0.795992 0.193 Uiso 0.811(12) 1 calc R . P L 1
H10F H 0.577008 0.493963 0.772044 0.193 Uiso 0.811(12) 1 calc R . P L 1
C106 C 0.5670(3) 0.6532(5) 0.7664(2) 0.094(4) Uani 0.811(12) 1 d D U P L 1
H10G H 0.560813 0.701987 0.753905 0.141 Uiso 0.811(12) 1 calc R . P L 1
H10H H 0.541654 0.626705 0.764664 0.141 Uiso 0.811(12) 1 calc R . P L 1
H10I H 0.582244 0.666157 0.788612 0.141 Uiso 0.811(12) 1 calc R . P L 1
C4 C 0.7309(7) 0.3920(13) 0.5582(3) 0.098(2) Uani 0.272(6) 1 d D U P A 2
H4A H 0.741529 0.346106 0.550497 0.147 Uiso 0.272(6) 1 calc R . P A 2
H4B H 0.704257 0.406138 0.542761 0.147 Uiso 0.272(6) 1 calc R . P A 2
H4C H 0.749482 0.436733 0.561123 0.147 Uiso 0.272(6) 1 calc R . P A 2
C6 C 0.7008(6) 0.2950(8) 0.5866(6) 0.100(2) Uani 0.272(6) 1 d D U P A 2
H6A H 0.712631 0.252066 0.578339 0.149 Uiso 0.272(6) 1 calc R . P A 2
H6B H 0.700191 0.279778 0.607251 0.149 Uiso 0.272(6) 1 calc R . P A 2
H6C H 0.673147 0.305418 0.571965 0.149 Uiso 0.272(6) 1 calc R . P A 2
C8 C 0.7697(4) 0.3577(13) 0.6159(4) 0.099(2) Uani 0.272(6) 1 d D U P A 2
H8A H 0.782893 0.313276 0.609741 0.148 Uiso 0.272(6) 1 calc R . P A 2
H8B H 0.786026 0.405625 0.618023 0.148 Uiso 0.272(6) 1 calc R . P A 2
H8C H 0.767021 0.345923 0.636222 0.148 Uiso 0.272(6) 1 calc R . P A 2
C14 C 0.7686(3) 0.5965(7) 0.7046(2) 0.118(2) Uani 0.526(8) 1 d D U P B 2
C15 C 0.8039(4) 0.6462(10) 0.7027(4) 0.120(2) Uani 0.526(8) 1 d D U P B 2
H15A H 0.816093 0.619306 0.689261 0.180 Uiso 0.526(8) 1 calc R . P B 2
H15B H 0.793788 0.698200 0.693717 0.180 Uiso 0.526(8) 1 calc R . P B 2
H15C H 0.824294 0.653003 0.723950 0.180 Uiso 0.526(8) 1 calc R . P B 2
C16 C 0.7866(4) 0.5188(9) 0.7214(4) 0.120(3) Uani 0.526(8) 1 d D U P B 2
H16A H 0.764784 0.485460 0.723006 0.180 Uiso 0.526(8) 1 calc R . P B 2
H16B H 0.800368 0.490924 0.709264 0.180 Uiso 0.526(8) 1 calc R . P B 2
H16C H 0.806020 0.530427 0.742603 0.180 Uiso 0.526(8) 1 calc R . P B 2
C17 C 0.7505(4) 0.6408(10) 0.7258(3) 0.122(2) Uani 0.526(8) 1 d D U P B 2
H17A H 0.727823 0.610340 0.727498 0.183 Uiso 0.526(8) 1 calc R . P B 2
H17B H 0.771289 0.647620 0.746911 0.183 Uiso 0.526(8) 1 calc R . P B 2
H17C H 0.740783 0.692817 0.716678 0.183 Uiso 0.526(8) 1 calc R . P B 2
C26 C 0.6623(12) 0.703(3) 0.4846(10) 0.09(3) Uani 0.056(8) 1 d D U P C 2
H26A H 0.687859 0.674332 0.490648 0.140 Uiso 0.056(8) 1 calc R . P C 2
H26B H 0.646662 0.694971 0.462088 0.140 Uiso 0.056(8) 1 calc R . P C 2
H26C H 0.667863 0.760039 0.488513 0.140 Uiso 0.056(8) 1 calc R . P C 2
C28 C 0.5970(7) 0.719(2) 0.4950(14) 0.060(18) Uani 0.056(8) 1 d D U P C 2
H28A H 0.602416 0.775796 0.498399 0.090 Uiso 0.056(8) 1 calc R . P C 2
H28B H 0.580895 0.709363 0.472684 0.090 Uiso 0.056(8) 1 calc R . P C 2
H28C H 0.581926 0.700721 0.508037 0.090 Uiso 0.056(8) 1 calc R . P C 2
C30 C 0.6295(14) 0.5837(7) 0.4991(15) 0.046(16) Uani 0.056(8) 1 d D U P C 2
H30A H 0.655327 0.555427 0.505051 0.069 Uiso 0.056(8) 1 calc R . P C 2
H30B H 0.614507 0.565027 0.512133 0.069 Uiso 0.056(8) 1 calc R . P C 2
H30C H 0.613476 0.573669 0.476780 0.069 Uiso 0.056(8) 1 calc R . P C 2
C34 C 0.6585(2) 1.0910(5) 0.5158(2) 0.0767(18) Uani 0.765(10) 1 d D U P D 2
H34A H 0.633652 1.065847 0.501654 0.115 Uiso 0.765(10) 1 calc R . P D 2
H34B H 0.652297 1.123623 0.531322 0.115 Uiso 0.765(10) 1 calc R . P D 2
H34C H 0.669886 1.124494 0.503492 0.115 Uiso 0.765(10) 1 calc R . P D 2
C36 C 0.6989(3) 0.9719(5) 0.5090(2) 0.0759(17) Uani 0.765(10) 1 d D U P D 2
H36A H 0.673689 0.947957 0.494842 0.114 Uiso 0.765(10) 1 calc R . P D 2
H36B H 0.710970 1.003577 0.496560 0.114 Uiso 0.765(10) 1 calc R . P D 2
H36C H 0.717900 0.930212 0.520200 0.114 Uiso 0.765(10) 1 calc R . P D 2
C38 C 0.7297(2) 1.0649(5) 0.55602(19) 0.0807(18) Uani 0.765(10) 1 d D U P D 2
H38A H 0.749052 1.023410 0.566850 0.121 Uiso 0.765(10) 1 calc R . P D 2
H38B H 0.741285 1.098235 0.543830 0.121 Uiso 0.765(10) 1 calc R . P D 2
H38C H 0.723696 1.097364 0.571660 0.121 Uiso 0.765(10) 1 calc R . P D 2
C42 C 0.7502(7) 1.0489(12) 0.6578(5) 0.148(8) Uani 0.57(4) 1 d D U P E 2
H42A H 0.765643 1.021096 0.646927 0.223 Uiso 0.57(4) 1 calc R . P E 2
H42B H 0.732391 1.088022 0.643549 0.223 Uiso 0.57(4) 1 calc R . P E 2
H42C H 0.768990 1.075682 0.676543 0.223 Uiso 0.57(4) 1 calc R . P E 2
C44 C 0.7525(6) 0.9262(9) 0.6905(3) 0.084(5) Uani 0.57(4) 1 d D U P E 2
H44A H 0.736175 0.888114 0.696931 0.126 Uiso 0.57(4) 1 calc R . P E 2
H44B H 0.767891 0.898448 0.679567 0.126 Uiso 0.57(4) 1 calc R . P E 2
H44C H 0.771376 0.952878 0.709255 0.126 Uiso 0.57(4) 1 calc R . P E 2
C46 C 0.6999(5) 1.0322(13) 0.6853(4) 0.077(5) Uani 0.57(4) 1 d D U P E 2
H46A H 0.683630 0.993888 0.691675 0.116 Uiso 0.57(4) 1 calc R . P E 2
H46B H 0.718661 1.058987 0.704004 0.116 Uiso 0.57(4) 1 calc R . P E 2
H46C H 0.682062 1.071328 0.671010 0.116 Uiso 0.57(4) 1 calc R . P E 2
C50 C 0.5379(3) 1.2310(10) 0.5902(5) 0.064(5) Uani 0.315(15) 1 d D U P F 2
H50A H 0.516029 1.204682 0.594799 0.096 Uiso 0.315(15) 1 calc R . P F 2
H50B H 0.540882 1.285367 0.598222 0.096 Uiso 0.315(15) 1 calc R . P F 2
H50C H 0.531305 1.231941 0.567283 0.096 Uiso 0.315(15) 1 calc R . P F 2
C52 C 0.6131(4) 1.2264(11) 0.5992(5) 0.085(6) Uani 0.315(15) 1 d D U P F 2
H52A H 0.614101 1.282460 0.604923 0.128 Uiso 0.315(15) 1 calc R . P F 2
H52B H 0.638887 1.201118 0.611595 0.128 Uiso 0.315(15) 1 calc R . P F 2
H52C H 0.608336 1.221506 0.576674 0.128 Uiso 0.315(15) 1 calc R . P F 2
C54 C 0.5883(7) 1.1823(10) 0.64264(17) 0.067(5) Uani 0.315(15) 1 d D U P F 2
H54A H 0.566155 1.156243 0.646957 0.101 Uiso 0.315(15) 1 calc R . P F 2
H54B H 0.613430 1.152422 0.652721 0.101 Uiso 0.315(15) 1 calc R . P F 2
H54C H 0.591742 1.236202 0.651094 0.101 Uiso 0.315(15) 1 calc R . P F 2
C58 C 0.45572(18) 0.8625(16) 0.5065(4) 0.069(2) Uani 0.43(3) 1 d D U P G 2
H58A H 0.441619 0.830827 0.487647 0.104 Uiso 0.43(3) 1 calc R . P G 2
H58B H 0.450124 0.840904 0.524523 0.104 Uiso 0.43(3) 1 calc R . P G 2
H58C H 0.446195 0.917350 0.502837 0.104 Uiso 0.43(3) 1 calc R . P G 2
C60 C 0.5194(7) 0.7745(6) 0.5235(4) 0.069(2) Uani 0.43(3) 1 d D U P G 2
H60A H 0.505512 0.737523 0.506402 0.104 Uiso 0.43(3) 1 calc R . P G 2
H60B H 0.548535 0.773897 0.527528 0.104 Uiso 0.43(3) 1 calc R . P G 2
H60C H 0.514892 0.758654 0.542703 0.104 Uiso 0.43(3) 1 calc R . P G 2
C62 C 0.5121(6) 0.8894(13) 0.4846(3) 0.068(2) Uani 0.43(3) 1 d D U P G 2
H62A H 0.496088 0.858854 0.465842 0.102 Uiso 0.43(3) 1 calc R . P G 2
H62B H 0.505187 0.945573 0.480897 0.102 Uiso 0.43(3) 1 calc R . P G 2
H62C H 0.540971 0.882046 0.488667 0.102 Uiso 0.43(3) 1 calc R . P G 2
C66 C 0.3710(3) 0.9739(6) 0.5824(3) 0.082(2) Uani 0.554(15) 1 d D U P H 2
H66A H 0.369040 0.926150 0.594013 0.123 Uiso 0.554(15) 1 calc R . P H 2
H66B H 0.346774 1.006426 0.578401 0.123 Uiso 0.554(15) 1 calc R . P H 2
H66C H 0.373203 0.958803 0.562278 0.123 Uiso 0.554(15) 1 calc R . P H 2
C68 C 0.4132(4) 1.0985(6) 0.5845(3) 0.082(2) Uani 0.554(15) 1 d D U P H 2
H68A H 0.389549 1.132349 0.581090 0.122 Uiso 0.554(15) 1 calc R . P H 2
H68B H 0.437833 1.127174 0.597141 0.122 Uiso 0.554(15) 1 calc R . P H 2
H68C H 0.414761 1.084052 0.564114 0.122 Uiso 0.554(15) 1 calc R . P H 2
C70 C 0.4073(4) 1.0435(9) 0.63527(19) 0.083(2) Uani 0.554(15) 1 d D U P H 2
H70A H 0.404881 0.994933 0.646209 0.124 Uiso 0.554(15) 1 calc R . P H 2
H70B H 0.432089 1.071616 0.647956 0.124 Uiso 0.554(15) 1 calc R . P H 2
H70C H 0.383794 1.077418 0.632249 0.124 Uiso 0.554(15) 1 calc R . P H 2
C73 C 0.5808(3) 0.8984(5) 0.7333(2) 0.094(2) Uani 0.654(8) 1 d D U P I 2
H73A H 0.560989 0.856688 0.731886 0.142 Uiso 0.654(8) 1 calc R . P I 2
H73B H 0.602467 0.877095 0.727079 0.142 Uiso 0.654(8) 1 calc R . P I 2
H73C H 0.592256 0.917889 0.755085 0.142 Uiso 0.654(8) 1 calc R . P I 2
C75 C 0.5259(3) 1.0007(7) 0.7218(3) 0.093(2) Uani 0.654(8) 1 d D U P I 2
H75A H 0.505894 0.959150 0.720068 0.139 Uiso 0.654(8) 1 calc R . P I 2
H75B H 0.537939 1.018300 0.743769 0.139 Uiso 0.654(8) 1 calc R . P I 2
H75C H 0.512530 1.045490 0.708339 0.139 Uiso 0.654(8) 1 calc R . P I 2
C77 C 0.5912(3) 1.0328(6) 0.7135(2) 0.093(2) Uani 0.654(8) 1 d D U P I 2
H77A H 0.602338 1.052348 0.735298 0.139 Uiso 0.654(8) 1 calc R . P I 2
H77B H 0.613038 1.010808 0.707656 0.139 Uiso 0.654(8) 1 calc R . P I 2
H77C H 0.578201 1.076501 0.699273 0.139 Uiso 0.654(8) 1 calc R . P I 2
C82 C 0.4194(6) 0.6686(9) 0.7215(3) 0.089(2) Uani 0.304(6) 1 d D U P J 2
H82A H 0.398951 0.676792 0.731060 0.134 Uiso 0.304(6) 1 calc R . P J 2
H82B H 0.418397 0.613531 0.714509 0.134 Uiso 0.304(6) 1 calc R . P J 2
H82C H 0.446345 0.679883 0.737209 0.134 Uiso 0.304(6) 1 calc R . P J 2
C84 C 0.3706(4) 0.7001(11) 0.6668(4) 0.090(2) Uani 0.304(6) 1 d D U P J 2
H84A H 0.365017 0.735368 0.648619 0.135 Uiso 0.304(6) 1 calc R . P J 2
H84B H 0.372651 0.645465 0.660310 0.135 Uiso 0.304(6) 1 calc R . P J 2
H84C H 0.348519 0.703910 0.674920 0.135 Uiso 0.304(6) 1 calc R . P J 2
C86 C 0.4071(6) 0.8102(6) 0.7033(4) 0.089(2) Uani 0.304(6) 1 d D U P J 2
H86A H 0.401667 0.845749 0.685221 0.133 Uiso 0.304(6) 1 calc R . P J 2
H86B H 0.384813 0.813381 0.711189 0.133 Uiso 0.304(6) 1 calc R . P J 2
H86C H 0.432450 0.825739 0.720105 0.133 Uiso 0.304(6) 1 calc R . P J 2
C90 C 0.4036(8) 0.5587(5) 0.5596(6) 0.123(10) Uani 0.307(14) 1 d D U P K 2
H90A H 0.428206 0.542626 0.556057 0.185 Uiso 0.307(14) 1 calc R . P K 2
H90B H 0.402230 0.531126 0.578118 0.185 Uiso 0.307(14) 1 calc R . P K 2
H90C H 0.379793 0.545219 0.540990 0.185 Uiso 0.307(14) 1 calc R . P K 2
C92 C 0.4075(8) 0.6928(15) 0.5364(3) 0.119(10) Uani 0.307(14) 1 d D U P K 2
H92A H 0.432077 0.676166 0.532945 0.179 Uiso 0.307(14) 1 calc R . P K 2
H92B H 0.383710 0.680350 0.517600 0.179 Uiso 0.307(14) 1 calc R . P K 2
H92C H 0.408570 0.749962 0.540239 0.179 Uiso 0.307(14) 1 calc R . P K 2
C94 C 0.3660(4) 0.6747(17) 0.5707(5) 0.099(9) Uani 0.307(14) 1 d D U P K 2
H94A H 0.366779 0.731936 0.574297 0.149 Uiso 0.307(14) 1 calc R . P K 2
H94B H 0.342118 0.661324 0.552177 0.149 Uiso 0.307(14) 1 calc R . P K 2
H94C H 0.364555 0.647231 0.589305 0.149 Uiso 0.307(14) 1 calc R . P K 2
C103 C 0.6365(4) 0.567(2) 0.7713(7) 0.103(14) Uani 0.189(12) 1 d D U P L 2
H10J H 0.637278 0.509833 0.768543 0.155 Uiso 0.189(12) 1 calc R . P L 2
H10K H 0.654753 0.592997 0.762459 0.155 Uiso 0.189(12) 1 calc R . P L 2
H10L H 0.645028 0.579650 0.793843 0.155 Uiso 0.189(12) 1 calc R . P L 2
C105 C 0.5637(7) 0.557(2) 0.7681(7) 0.120(14) Uani 0.189(12) 1 d D U P L 2
H10M H 0.536048 0.576091 0.757119 0.181 Uiso 0.189(12) 1 calc R . P L 2
H10N H 0.564561 0.499543 0.765386 0.181 Uiso 0.189(12) 1 calc R . P L 2
H10O H 0.572375 0.569589 0.790597 0.181 Uiso 0.189(12) 1 calc R . P L 2
C107 C 0.5914(11) 0.6885(5) 0.7583(9) 0.104(13) Uani 0.189(12) 1 d D U P L 2
H10P H 0.563701 0.707755 0.747340 0.156 Uiso 0.189(12) 1 calc R . P L 2
H10Q H 0.599943 0.700936 0.780852 0.156 Uiso 0.189(12) 1 calc R . P L 2
H10R H 0.609668 0.714283 0.749467 0.156 Uiso 0.189(12) 1 calc R . P L 2
I1 I 0.62761(15) 0.7911(3) 0.66571(10) 0.0971(16) Uani 0.157(2) 1 d D U P M 1
I2 I 0.6778(3) 0.7062(4) 0.71241(14) 0.161(3) Uani 0.157(2) 1 d D U P M 1
I3 I 0.60835(18) 0.7452(4) 0.66928(15) 0.105(2) Uani 0.1219(18) 1 d D U P N 2
I4 I 0.6882(2) 0.7541(6) 0.6971(2) 0.136(2) Uani 0.1219(18) 1 d D U P N 2
I5 I 0.6468(7) 0.7482(15) 0.6625(5) 0.113(3) Uani 0.0335(12) 1 d D U P O 3
I6 I 0.6209(6) 0.7720(14) 0.7090(5) 0.122(5) Uani 0.0335(12) 1 d D U P O 3


_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 1.911(2) . ?
Cr1 F8 1.920(3) . ?
Cr1 O1 1.951(3) . ?
Cr1 O3 1.957(3) . ?
Cr1 O30 1.953(3) . ?
Cr1 O32 1.957(3) . ?
Cr2 F1 1.899(3) . ?
Cr2 F2 1.911(3) . ?
Cr2 O2 1.957(3) . ?
Cr2 O4 1.959(3) . ?
Cr2 O5 1.952(3) . ?
Cr2 O7 1.949(3) . ?
Cr3 F2 1.909(3) . ?
Cr3 F3 1.906(2) . ?
Cr3 O6 1.951(3) . ?
Cr3 O8 1.967(3) . ?
Cr3 O9 1.957(3) . ?
Cr3 O11 1.948(3) . ?
Cr4 F3 1.912(2) . ?
Cr4 F4 1.922(3) . ?
Cr4 O10 1.954(4) . ?
Cr4 O12 1.962(3) . ?
Cr4 O13 1.945(3) . ?
Cr4 O15 1.953(3) . ?
Cr5 F4 1.917(3) . ?
Cr5 F5 1.916(2) . ?
Cr5 O14 1.942(4) . ?
Cr5 O16 1.948(4) . ?
Cr5 O17 1.941(4) . ?
Cr5 O19 1.955(4) . ?
Cr6 F5 1.908(3) . ?
Cr6 F6 1.911(2) . ?
Cr6 O18 1.947(4) . ?
Cr6 O20 1.951(4) . ?
Cr6 O21 1.952(4) . ?
Cr6 O23 1.950(4) . ?
Cr7 F6 1.906(3) . ?
Cr7 F7 1.898(3) . ?
Cr7 O22 1.952(4) . ?
Cr7 O24 1.962(3) . ?
Cr7 O25 1.952(4) . ?
Cr7 O27 1.954(3) . ?
Cr8 F7 1.913(2) . ?
Cr8 F8 1.919(3) . ?
Cr8 O26 1.940(3) . ?
Cr8 O28 1.957(3) . ?
Cr8 O29 1.954(3) . ?
Cr8 O31 1.954(3) . ?
O1 C1 1.256(6) . ?
O2 C1 1.251(6) . ?
O3 C9 1.256(7) . ?
O4 C9 1.235(7) . ?
O5 C18 1.250(6) . ?
O6 C18 1.250(6) . ?
O7 C23 1.259(6) . ?
O8 C23 1.255(6) . ?
O9 C31 1.261(6) . ?
O10 C31 1.245(6) . ?
O11 C39 1.256(6) . ?
O12 C39 1.252(6) . ?
O13 C47 1.246(6) . ?
O14 C47 1.245(6) . ?
O15 C55 1.243(6) . ?
O16 C55 1.241(6) . ?
O17 C63 1.232(6) . ?
O18 C63 1.236(6) . ?
O19 C71 1.239(6) . ?
O20 C71 1.245(6) . ?
O21 C79 1.229(6) . ?
O22 C79 1.238(6) . ?
O23 C87 1.246(6) . ?
O24 C87 1.254(6) . ?
O25 C95 1.259(6) . ?
O26 C95 1.245(6) . ?
O27 C100 1.260(5) . ?
O28 C100 1.252(6) . ?
O29 C108 1.252(5) . ?
O30 C108 1.247(5) . ?
O31 C113 1.263(6) . ?
O32 C113 1.252(5) . ?
C1 C2 1.525(4) . ?
C2 C3 1.524(4) . ?
C2 C5 1.526(4) . ?
C2 C7 1.525(4) . ?
C2 C4 1.525(4) . ?
C2 C6 1.525(5) . ?
C2 C8 1.525(5) . ?
C9 C10 1.556(9) . ?
C9 C14 1.504(8) . ?
C18 C19 1.529(7) . ?
C19 C20 1.521(9) . ?
C19 C21 1.523(10) . ?
C19 C22 1.525(9) . ?
C23 C24 1.517(3) . ?
C24 C25 1.517(3) . ?
C24 C27 1.517(3) . ?
C24 C29 1.516(3) . ?
C24 C26 1.517(4) . ?
C24 C28 1.517(4) . ?
C24 C30 1.517(4) . ?
C31 C32 1.526(4) . ?
C32 C33 1.527(4) . ?
C32 C35 1.526(4) . ?
C32 C37 1.527(4) . ?
C32 C34 1.526(4) . ?
C32 C36 1.527(4) . ?
C32 C38 1.526(4) . ?
C39 C40 1.520(4) . ?
C40 C41 1.520(4) . ?
C40 C43 1.519(4) . ?
C40 C45 1.520(4) . ?
C40 C42 1.519(4) . ?
C40 C44 1.520(4) . ?
C40 C46 1.519(4) . ?
C47 C48 1.523(4) . ?
C48 C49 1.522(4) . ?
C48 C51 1.524(4) . ?
C48 C53 1.521(4) . ?
C48 C50 1.523(4) . ?
C48 C52 1.522(4) . ?
C48 C54 1.523(4) . ?
C55 C56 1.534(3) . ?
C56 C57 1.535(4) . ?
C56 C59 1.535(4) . ?
C56 C61 1.535(4) . ?
C56 C58 1.534(4) . ?
C56 C60 1.535(4) . ?
C56 C62 1.535(4) . ?
C63 C64 1.529(4) . ?
C64 C65 1.528(4) . ?
C64 C67 1.529(4) . ?
C64 C69 1.529(4) . ?
C64 C66 1.529(4) . ?
C64 C68 1.528(4) . ?
C64 C70 1.529(4) . ?
C71 C72 1.517(4) . ?
C72 C74 1.515(5) . ?
C72 C76 1.521(5) . ?
C72 C78 1.518(5) . ?
C72 C73 1.522(5) . ?
C72 C75 1.517(5) . ?
C72 C77 1.515(5) . ?
C79 C80 1.513(4) . ?
C80 C81 1.514(4) . ?
C80 C83 1.513(4) . ?
C80 C85 1.511(4) . ?
C80 C82 1.512(4) . ?
C80 C84 1.514(4) . ?
C80 C86 1.513(4) . ?
C87 C88 1.512(4) . ?
C88 C89 1.511(4) . ?
C88 C91 1.511(4) . ?
C88 C93 1.511(4) . ?
C88 C90 1.511(4) . ?
C88 C92 1.511(4) . ?
C88 C94 1.511(4) . ?
C95 C96 1.510(8) . ?
C96 C97 1.484(10) . ?
C96 C98 1.587(11) . ?
C96 C99 1.512(10) . ?
C100 C101 1.521(4) . ?
C101 C102 1.522(4) . ?
C101 C104 1.521(4) . ?
C101 C106 1.521(4) . ?
C101 C103 1.520(4) . ?
C101 C105 1.521(4) . ?
C101 C107 1.521(4) . ?
C108 C109 1.530(6) . ?
C109 C110 1.519(7) . ?
C109 C111 1.515(7) . ?
C109 C112 1.523(8) . ?
C113 C114 1.516(6) . ?
C114 C115 1.529(9) . ?
C114 C116 1.517(8) . ?
C114 C117 1.536(7) . ?
C10 C11 1.556(9) . ?
C10 C12 1.556(9) . ?
C10 C13 1.556(9) . ?
C14 C15 1.504(8) . ?
C14 C16 1.504(8) . ?
C14 C17 1.504(8) . ?
I1 I2 2.589(6) . ?
I3 I4 2.597(8) . ?
I5 I6 2.566(16) . ?

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 88.91(11) . . ?
F1 Cr1 O1 93.88(13) . . ?
F1 Cr1 O3 90.60(12) . . ?
F1 Cr1 O30 177.99(13) . . ?
F1 Cr1 O32 85.00(11) . . ?
F8 Cr1 O1 176.50(13) . . ?
F8 Cr1 O3 91.06(14) . . ?
F8 Cr1 O30 90.55(12) . . ?
F8 Cr1 O32 90.61(12) . . ?
O1 Cr1 O3 91.02(16) . . ?
O1 Cr1 O30 86.74(14) . . ?
O1 Cr1 O32 87.54(14) . . ?
O3 Cr1 O32 175.26(14) . . ?
O30 Cr1 O3 87.47(14) . . ?
O30 Cr1 O32 96.95(14) . . ?
F1 Cr2 F2 89.05(11) . . ?
F1 Cr2 O2 91.85(13) . . ?
F1 Cr2 O4 91.13(12) . . ?
F1 Cr2 O5 177.98(13) . . ?
F1 Cr2 O7 90.52(12) . . ?
F2 Cr2 O2 178.17(13) . . ?
F2 Cr2 O4 89.87(13) . . ?
F2 Cr2 O5 92.21(13) . . ?
F2 Cr2 O7 90.82(12) . . ?
O2 Cr2 O4 91.71(15) . . ?
O5 Cr2 O2 86.94(14) . . ?
O5 Cr2 O4 87.28(14) . . ?
O7 Cr2 O2 87.57(15) . . ?
O7 Cr2 O4 178.22(15) . . ?
O7 Cr2 O5 91.05(14) . . ?
F2 Cr3 O6 89.92(13) . . ?
F2 Cr3 O8 92.28(12) . . ?
F2 Cr3 O9 176.88(13) . . ?
F2 Cr3 O11 90.22(13) . . ?
F3 Cr3 F2 89.82(11) . . ?
F3 Cr3 O6 179.67(15) . . ?
F3 Cr3 O8 89.06(12) . . ?
F3 Cr3 O9 93.29(13) . . ?
F3 Cr3 O11 91.55(12) . . ?
O6 Cr3 O8 91.16(15) . . ?
O6 Cr3 O9 86.96(15) . . ?
O9 Cr3 O8 87.67(15) . . ?
O11 Cr3 O6 88.24(15) . . ?
O11 Cr3 O8 177.43(15) . . ?
O11 Cr3 O9 89.80(15) . . ?
F3 Cr4 F4 89.89(11) . . ?
F3 Cr4 O10 91.92(13) . . ?
F3 Cr4 O12 91.12(12) . . ?
F3 Cr4 O13 177.38(13) . . ?
F3 Cr4 O15 87.43(12) . . ?
F4 Cr4 O10 177.85(13) . . ?
F4 Cr4 O12 90.21(13) . . ?
F4 Cr4 O13 91.76(14) . . ?
F4 Cr4 O15 90.36(13) . . ?
O10 Cr4 O12 90.90(15) . . ?
O13 Cr4 O10 86.47(16) . . ?
O13 Cr4 O12 86.84(14) . . ?
O13 Cr4 O15 94.59(14) . . ?
O15 Cr4 O10 88.58(15) . . ?
O15 Cr4 O12 178.44(15) . . ?
F4 Cr5 O14 90.54(14) . . ?
F4 Cr5 O16 90.55(13) . . ?
F4 Cr5 O17 175.49(14) . . ?
F4 Cr5 O19 89.80(14) . . ?
F5 Cr5 F4 91.91(11) . . ?
F5 Cr5 O14 176.57(14) . . ?
F5 Cr5 O16 87.36(13) . . ?
F5 Cr5 O17 92.40(14) . . ?
F5 Cr5 O19 90.46(13) . . ?
O14 Cr5 O16 95.01(16) . . ?
O14 Cr5 O19 87.15(17) . . ?
O16 Cr5 O19 177.81(16) . . ?
O17 Cr5 O14 85.20(17) . . ?
O17 Cr5 O16 88.33(17) . . ?
O17 Cr5 O19 91.48(18) . . ?
F5 Cr6 F6 90.36(11) . . ?
F5 Cr6 O18 92.96(15) . . ?
F5 Cr6 O20 90.67(14) . . ?
F5 Cr6 O21 178.35(14) . . ?
F5 Cr6 O23 90.72(14) . . ?
F6 Cr6 O18 176.61(15) . . ?
F6 Cr6 O20 89.67(14) . . ?
F6 Cr6 O21 90.75(14) . . ?
F6 Cr6 O23 92.21(13) . . ?
O18 Cr6 O20 90.97(19) . . ?
O18 Cr6 O21 85.95(17) . . ?
O18 Cr6 O23 87.08(18) . . ?
O20 Cr6 O21 88.11(18) . . ?
O23 Cr6 O20 177.66(17) . . ?
O23 Cr6 O21 90.47(19) . . ?
F6 Cr7 O22 92.15(14) . . ?
F6 Cr7 O24 91.72(13) . . ?
F6 Cr7 O25 178.41(14) . . ?
F6 Cr7 O27 89.41(13) . . ?
F7 Cr7 F6 88.98(11) . . ?
F7 Cr7 O22 178.36(14) . . ?
F7 Cr7 O24 90.57(14) . . ?
F7 Cr7 O25 91.91(14) . . ?
F7 Cr7 O27 90.49(12) . . ?
O22 Cr7 O24 90.56(17) . . ?
O22 Cr7 O27 88.35(16) . . ?
O25 Cr7 O22 86.97(17) . . ?
O25 Cr7 O24 86.96(17) . . ?
O25 Cr7 O27 91.90(17) . . ?
O27 Cr7 O24 178.47(17) . . ?
F7 Cr8 F8 90.84(11) . . ?
F7 Cr8 O26 92.81(12) . . ?
F7 Cr8 O28 90.24(12) . . ?
F7 Cr8 O29 177.27(13) . . ?
F7 Cr8 O31 85.01(12) . . ?
F8 Cr8 O26 175.68(13) . . ?
F8 Cr8 O28 90.08(13) . . ?
F8 Cr8 O29 89.92(12) . . ?
F8 Cr8 O31 90.23(12) . . ?
O26 Cr8 O28 92.22(15) . . ?
O26 Cr8 O29 86.54(13) . . ?
O26 Cr8 O31 87.80(14) . . ?
O29 Cr8 O28 87.13(14) . . ?
O31 Cr8 O28 175.25(13) . . ?
O31 Cr8 O29 97.61(14) . . ?
Cr2 F1 Cr1 123.75(12) . . ?
Cr3 F2 Cr2 123.50(14) . . ?
Cr3 F3 Cr4 124.09(12) . . ?
Cr5 F4 Cr4 124.15(12) . . ?
Cr6 F5 Cr5 124.27(13) . . ?
Cr7 F6 Cr6 124.38(13) . . ?
Cr7 F7 Cr8 125.21(14) . . ?
Cr8 F8 Cr1 124.64(12) . . ?
C1 O1 Cr1 133.4(3) . . ?
C1 O2 Cr2 130.9(3) . . ?
C9 O3 Cr1 128.8(4) . . ?
C9 O4 Cr2 135.1(3) . . ?
C18 O5 Cr2 133.6(3) . . ?
C18 O6 Cr3 129.2(3) . . ?
C23 O7 Cr2 128.8(3) . . ?
C23 O8 Cr3 135.3(3) . . ?
C31 O9 Cr3 134.7(3) . . ?
C31 O10 Cr4 131.4(3) . . ?
C39 O11 Cr3 130.6(3) . . ?
C39 O12 Cr4 136.1(3) . . ?
C47 O13 Cr4 133.9(3) . . ?
C47 O14 Cr5 134.6(3) . . ?
C55 O15 Cr4 132.5(3) . . ?
C55 O16 Cr5 133.8(3) . . ?
C63 O17 Cr5 135.5(3) . . ?
C63 O18 Cr6 133.6(3) . . ?
C71 O19 Cr5 133.7(3) . . ?
C71 O20 Cr6 134.8(3) . . ?
C79 O21 Cr6 134.9(3) . . ?
C79 O22 Cr7 134.7(3) . . ?
C87 O23 Cr6 135.9(3) . . ?
C87 O24 Cr7 133.3(3) . . ?
C95 O25 Cr7 134.0(3) . . ?
C95 O26 Cr8 135.4(3) . . ?
C100 O27 Cr7 135.0(3) . . ?
C100 O28 Cr8 132.7(3) . . ?
C108 O29 Cr8 134.1(3) . . ?
C108 O30 Cr1 132.9(3) . . ?
C113 O31 Cr8 131.3(3) . . ?
C113 O32 Cr1 130.9(3) . . ?
O1 C1 C2 116.5(5) . . ?
O2 C1 O1 126.0(4) . . ?
O2 C1 C2 117.4(5) . . ?
C1 C2 C5 105.6(6) . . ?
C1 C2 C7 112.0(6) . . ?
C1 C2 C4 111.2(9) . . ?
C1 C2 C6 112.7(9) . . ?
C1 C2 C8 103.3(9) . . ?
C3 C2 C1 109.6(5) . . ?
C3 C2 C5 109.9(3) . . ?
C3 C2 C7 109.9(3) . . ?
C5 C2 C7 109.8(3) . . ?
C4 C2 C8 109.8(4) . . ?
C6 C2 C4 109.8(4) . . ?
C6 C2 C8 109.8(4) . . ?
O3 C9 C10 120.3(6) . . ?
O3 C9 C14 113.1(6) . . ?
O4 C9 O3 127.2(5) . . ?
O4 C9 C10 111.7(6) . . ?
O4 C9 C14 119.6(6) . . ?
O5 C18 O6 126.1(5) . . ?
O5 C18 C19 118.4(5) . . ?
O6 C18 C19 115.5(4) . . ?
C20 C19 C18 107.0(5) . . ?
C20 C19 C21 109.2(6) . . ?
C20 C19 C22 111.3(6) . . ?
C21 C19 C18 108.0(5) . . ?
C21 C19 C22 110.7(6) . . ?
C22 C19 C18 110.5(5) . . ?
O7 C23 C24 117.1(4) . . ?
O8 C23 O7 124.9(4) . . ?
O8 C23 C24 117.9(4) . . ?
C23 C24 C25 105.4(4) . . ?
C23 C24 C26 115(2) . . ?
C27 C24 C23 111.7(4) . . ?
C27 C24 C25 110.1(3) . . ?
C29 C24 C23 109.3(4) . . ?
C29 C24 C25 110.1(3) . . ?
C29 C24 C27 110.1(3) . . ?
C28 C24 C23 102(2) . . ?
C28 C24 C26 110.1(3) . . ?
C28 C24 C30 110.1(3) . . ?
C30 C24 C23 109(2) . . ?
C30 C24 C26 110.1(3) . . ?
O9 C31 C32 115.2(4) . . ?
O10 C31 O9 125.8(4) . . ?
O10 C31 C32 119.1(4) . . ?
C31 C32 C37 108.6(9) . . ?
C31 C32 C36 107.9(5) . . ?
C33 C32 C31 106.9(10) . . ?
C33 C32 C37 110.1(3) . . ?
C35 C32 C31 110.8(10) . . ?
C35 C32 C33 110.2(3) . . ?
C35 C32 C37 110.1(3) . . ?
C34 C32 C31 110.9(5) . . ?
C34 C32 C36 110.2(3) . . ?
C38 C32 C31 107.2(5) . . ?
C38 C32 C34 110.4(3) . . ?
C38 C32 C36 110.2(3) . . ?
O11 C39 C40 117.7(4) . . ?
O12 C39 O11 125.7(4) . . ?
O12 C39 C40 116.5(4) . . ?
C39 C40 C41 103.2(9) . . ?
C43 C40 C39 116.1(10) . . ?
C43 C40 C41 109.6(3) . . ?
C43 C40 C45 109.7(3) . . ?
C45 C40 C39 108.6(12) . . ?
C45 C40 C41 109.5(3) . . ?
C42 C40 C39 109.0(9) . . ?
C42 C40 C44 109.6(3) . . ?
C42 C40 C46 109.6(3) . . ?
C44 C40 C39 107.8(7) . . ?
C46 C40 C39 111.2(8) . . ?
C46 C40 C44 109.5(3) . . ?
O13 C47 C48 117.7(5) . . ?
O14 C47 O13 124.8(4) . . ?
O14 C47 C48 117.5(5) . . ?
C47 C48 C51 109.6(5) . . ?
C47 C48 C50 110.5(8) . . ?
C47 C48 C54 99.4(7) . . ?
C49 C48 C47 111.2(5) . . ?
C49 C48 C51 109.8(3) . . ?
C53 C48 C47 106.0(5) . . ?
C53 C48 C49 110.3(3) . . ?
C53 C48 C51 109.8(3) . . ?
C50 C48 C54 109.7(3) . . ?
C52 C48 C47 116.7(9) . . ?
C52 C48 C50 110.1(3) . . ?
C52 C48 C54 109.9(3) . . ?
O15 C55 C56 117.2(4) . . ?
O16 C55 O15 126.0(4) . . ?
O16 C55 C56 116.7(4) . . ?
C55 C56 C57 108.4(6) . . ?
C55 C56 C59 105.7(5) . . ?
C55 C56 C61 110.7(6) . . ?
C55 C56 C58 113.8(7) . . ?
C55 C56 C60 101.5(7) . . ?
C55 C56 C62 109.3(8) . . ?
C57 C56 C61 110.6(3) . . ?
C59 C56 C57 110.6(3) . . ?
C59 C56 C61 110.6(3) . . ?
C58 C56 C60 110.7(3) . . ?
C58 C56 C62 110.6(3) . . ?
C62 C56 C60 110.6(3) . . ?
O17 C63 O18 126.1(4) . . ?
O17 C63 C64 117.1(5) . . ?
O18 C63 C64 116.8(5) . . ?
C63 C64 C67 107.0(7) . . ?
C63 C64 C69 105.0(6) . . ?
C63 C64 C66 105.7(6) . . ?
C63 C64 C70 106.5(6) . . ?
C65 C64 C63 113.3(7) . . ?
C65 C64 C67 110.4(3) . . ?
C65 C64 C69 110.5(3) . . ?
C67 C64 C69 110.4(3) . . ?
C66 C64 C70 110.3(3) . . ?
C68 C64 C63 113.1(6) . . ?
C68 C64 C66 110.6(3) . . ?
C68 C64 C70 110.5(3) . . ?
O19 C71 O20 126.2(4) . . ?
O19 C71 C72 117.9(5) . . ?
O20 C71 C72 115.9(5) . . ?
C71 C72 C76 98.0(7) . . ?
C71 C72 C78 110.0(8) . . ?
C71 C72 C73 107.4(6) . . ?
C71 C72 C75 109.6(6) . . ?
C74 C72 C71 121.1(8) . . ?
C74 C72 C76 108.9(4) . . ?
C74 C72 C78 109.4(4) . . ?
C78 C72 C76 108.4(4) . . ?
C75 C72 C73 108.0(4) . . ?
C77 C72 C71 113.2(6) . . ?
C77 C72 C73 108.6(4) . . ?
C77 C72 C75 109.9(4) . . ?
O21 C79 O22 125.4(5) . . ?
O21 C79 C80 117.8(4) . . ?
O22 C79 C80 116.9(5) . . ?
C79 C80 C81 104.6(6) . . ?
C79 C80 C83 112.0(6) . . ?
C79 C80 C84 101.1(9) . . ?
C79 C80 C86 111.2(8) . . ?
C83 C80 C81 109.0(3) . . ?
C85 C80 C79 112.4(5) . . ?
C85 C80 C81 109.3(3) . . ?
C85 C80 C83 109.5(3) . . ?
C82 C80 C79 116.5(8) . . ?
C82 C80 C84 109.2(4) . . ?
C82 C80 C86 109.3(4) . . ?
C86 C80 C84 109.1(3) . . ?
O23 C87 O24 124.6(4) . . ?
O23 C87 C88 117.5(4) . . ?
O24 C87 C88 117.9(4) . . ?
C89 C88 C87 108.8(6) . . ?
C89 C88 C91 109.8(3) . . ?
C89 C88 C93 109.8(3) . . ?
C91 C88 C87 108.1(5) . . ?
C91 C88 C93 109.6(3) . . ?
C93 C88 C87 110.6(5) . . ?
C90 C88 C87 111.2(9) . . ?
C90 C88 C92 109.9(3) . . ?
C92 C88 C87 111.7(9) . . ?
C94 C88 C87 104.2(8) . . ?
C94 C88 C90 109.8(3) . . ?
C94 C88 C92 109.8(3) . . ?
O25 C95 C96 117.1(5) . . ?
O26 C95 O25 124.9(5) . . ?
O26 C95 C96 117.9(5) . . ?
C95 C96 C98 103.9(6) . . ?
C95 C96 C99 111.5(6) . . ?
C97 C96 C95 111.0(6) . . ?
C97 C96 C98 106.1(7) . . ?
C97 C96 C99 114.8(7) . . ?
C99 C96 C98 108.8(6) . . ?
O27 C100 C101 118.0(4) . . ?
O28 C100 O27 125.9(4) . . ?
O28 C100 C101 116.1(4) . . ?
C100 C101 C102 107.3(5) . . ?
C104 C101 C100 109.5(5) . . ?
C104 C101 C102 109.1(3) . . ?
C106 C101 C100 112.3(5) . . ?
C106 C101 C102 109.3(3) . . ?
C106 C101 C104 109.4(3) . . ?
C103 C101 C100 118.9(13) . . ?
C103 C101 C105 109.4(4) . . ?
C103 C101 C107 109.4(4) . . ?
C105 C101 C100 99.8(13) . . ?
C107 C101 C100 109.4(14) . . ?
C107 C101 C105 109.3(4) . . ?
O29 C108 C109 117.5(4) . . ?
O30 C108 O29 125.5(4) . . ?
O30 C108 C109 117.0(4) . . ?
C110 C109 C108 104.6(4) . . ?
C110 C109 C112 110.4(5) . . ?
C111 C109 C108 110.7(4) . . ?
C111 C109 C110 109.6(5) . . ?
C111 C109 C112 110.1(5) . . ?
C112 C109 C108 111.3(4) . . ?
O31 C113 C114 118.0(4) . . ?
O32 C113 O31 123.9(4) . . ?
O32 C113 C114 118.0(5) . . ?
C113 C114 C115 111.4(5) . . ?
C113 C114 C116 111.7(5) . . ?
C113 C114 C117 104.1(4) . . ?
C115 C114 C117 108.8(5) . . ?
C116 C114 C115 110.5(6) . . ?
C116 C114 C117 110.1(5) . . ?
C11 C10 C9 105.5(9) . . ?
C11 C10 C12 112.1(5) . . ?
C11 C10 C13 112.3(5) . . ?
C12 C10 C9 110.9(9) . . ?
C13 C10 C9 103.3(9) . . ?
C13 C10 C12 112.1(5) . . ?
C9 C14 C16 108.7(9) . . ?
C15 C14 C9 115.7(9) . . ?
C15 C14 C16 107.3(5) . . ?
C15 C14 C17 107.6(6) . . ?
C17 C14 C9 109.9(9) . . ?
C17 C14 C16 107.3(6) . . ?

_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 2.866
_oxdiff_exptl_absorpt_empirical_full_min 0.446
####################################################################### 
# 
# 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_vt_5_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859940'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_vt_5_200_00         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        176 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
# end Validation Reply Form
_audit_creation_date             2018-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 I0.17 O32, 0.14(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.46 O32'
_chemical_formula_weight         2244.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144I
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'
I I -0.4742 1.8119 '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                   34.6926(9)
_cell_length_b                   16.5516(3)
_cell_length_c                   44.5170(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.263(3)
_cell_angle_gamma                90
_cell_volume                     23822.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19380
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      28.4220
_cell_measurement_theta_min      1.8950
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61066
_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    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9348
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0365
_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       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            74717
_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         26.733
_diffrn_reflns_theta_min         1.857
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD plate'
_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  33.00   1.00    6.00    --   19.40  43.00  30.00  103
  2  ω    -34.00 106.00   1.00    6.00    --   19.40  29.00  90.00  140
  3  ω    -46.00 -21.00   1.00    6.00    --   19.40  60.00 -60.00   25
  4  ω      9.00 109.00   1.00    6.00    --   19.40  14.00 -30.00  100
;
_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      0.0093790000
_diffrn_orient_matrix_UB_12      0.0324501000
_diffrn_orient_matrix_UB_13      0.0105387000
_diffrn_orient_matrix_UB_21      -0.0054058000
_diffrn_orient_matrix_UB_22      -0.0184096000
_diffrn_orient_matrix_UB_23      0.0123214000
_diffrn_orient_matrix_UB_31      0.0190810000
_diffrn_orient_matrix_UB_32      -0.0210612000
_diffrn_orient_matrix_UB_33      0.0054432000
_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                18798
_reflns_number_total             25182
_reflns_odcompleteness_completeness 88.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.75
_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         1.430
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         25182
_refine_ls_number_restraints     1600
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.055
_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)+(0.0791P)²+71.9122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C104-C97 = C102-C97 = C103-C97
 1.54 with sigma of 0.02
 I2-I1 \\sim I4-I3 \\sim I6-I5
 with sigma of 0.002
 C11-C13 \\sim C11-C15 \\sim C13-C15 \\sim C16-C12 \\sim C16-C14 \\sim C12-C14
 with sigma of 0.004
 C10-C9 \\sim C10-C11 \\sim C10-C13 \\sim C10-C15 \\sim C10-C16 \\sim C10-C12
\\sim C10-C14
 with sigma of 0.002
 C44-C46 \\sim C44-C48 \\sim C46-C48 \\sim C43-C45 \\sim C43-C47 \\sim C45-C47
 with sigma of 0.004
 C42-C41 \\sim C42-C44 \\sim C42-C46 \\sim C42-C48 \\sim C42-C43 \\sim C42-C45
\\sim C42-C47
 with sigma of 0.002
 C74-C76 \\sim C74-C72 \\sim C76-C72 \\sim C73-C75 \\sim C73-C77 \\sim C75-C77
 with sigma of 0.004
 C71-C70 \\sim C71-C74 \\sim C71-C76 \\sim C71-C72 \\sim C71-C73 \\sim C71-C75
\\sim C71-C77
 with sigma of 0.002
 C37-C39 \\sim C37-C35 \\sim C39-C35 \\sim C40-C36 \\sim C40-C38 \\sim C36-C38
 with sigma of 0.004
 C34-C33 \\sim C34-C37 \\sim C34-C39 \\sim C34-C35 \\sim C34-C40 \\sim C34-C36
\\sim C34-C38
 with sigma of 0.002
 C52-C54 \\sim C52-C56 \\sim C54-C56 \\sim C55-C51 \\sim C55-C53 \\sim C51-C53
 with sigma of 0.004
 C50-C49 \\sim C50-C52 \\sim C50-C54 \\sim C50-C56 \\sim C50-C55 \\sim C50-C51
\\sim C50-C53
 with sigma of 0.002
 C68-C66 \\sim C68-C64 \\sim C66-C64 \\sim C65-C67 \\sim C65-C69 \\sim C67-C69
 with sigma of 0.004
 C63-C62 \\sim C63-C68 \\sim C63-C66 \\sim C63-C64 \\sim C63-C65 \\sim C63-C67
\\sim C63-C69
 with sigma of 0.002
 C94-C92 \\sim C94-C90 \\sim C92-C90 \\sim C93-C95 \\sim C93-C91 \\sim C95-C91
 with sigma of 0.004
 C89-C88 \\sim C89-C94 \\sim C89-C92 \\sim C89-C90 \\sim C89-C93 \\sim C89-C95
\\sim C89-C91
 with sigma of 0.002
 C3-C5 \\sim C3-C7 \\sim C5-C7 \\sim C6-C4 \\sim C6-C8 \\sim C4-C8
 with sigma of 0.004
 C2-C1 \\sim C2-C3 \\sim C2-C5 \\sim C2-C7 \\sim C2-C6 \\sim C2-C4 \\sim C2-C8
 with sigma of 0.002
 C29-C31 \\sim C29-C27 \\sim C31-C27 \\sim C30-C32 \\sim C30-C28 \\sim C32-C28
 with sigma of 0.004
 C26-C25 \\sim C26-C29 \\sim C26-C31 \\sim C26-C27 \\sim C26-C30 \\sim C26-C32
\\sim C26-C28
 with sigma of 0.002
 C96-C103 \\sim C96-C104 \\sim C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.04
 C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.004
 C97-C96 \\sim C97-C103 \\sim C97-C104 \\sim C97-C102
 with sigma of 0.002
 C100-C101 \\sim C100-C99 \\sim C101-C99
 with sigma of 0.004
 C98-C96 \\sim C98-C100 \\sim C98-C101 \\sim C98-C99
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
I1 \\sim I2 \\sim I3 \\sim I4 \\sim I5 \\sim I6: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004
C2 \\sim C3 \\sim C5 \\sim C7 \\sim C4 \\sim C6 \\sim C8: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C96 \\sim C97 \\sim C102 \\sim C103 \\sim C104 \\sim C98 \\sim C99 \\sim C100
\\sim C101: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C27 \\sim C26: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C85 \\sim C87 \\sim C84 \\sim C86: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C93 \\sim C92 \\sim C91 \\sim C90 \\sim C95 \\sim C94 \\sim C89: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C35 \\sim C36 \\sim C34: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C19 \\sim C18: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C3 \\sim C4 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C90 \\sim C89: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C68 \\sim C69 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C63: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C44 \\sim C42 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C43: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C73 \\sim C72 \\sim C71 \\sim C77 \\sim C76 \\sim C75 \\sim C74: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C16 \\sim C11 \\sim C10 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C100 \\sim C103 \\sim C99 \\sim C98 \\sim C97 \\sim C104 \\sim C101 \\sim C102:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C55 \\sim C56 \\sim C51 \\sim C52 \\sim C50 \\sim C53 \\sim C54: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 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
 C42, C44, C46, C48, C43, C45, C47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C71, C72, C74, C76, C73, C75, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, C19, C21, C23, C20, C22, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C34, C35, C37, C39, C36, C38, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C50, C52, C54, C56, C51, C53, C55
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C64, C66, C68, C65, C67, C69
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C89, C90, C92, C94, C91, C93, C95
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C26, C27, C29, C31, C28, C30, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C97, C102, C103, C104, C98, C99, C100, C101
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=FVAR(3)
 Sof(C98)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C100)=Sof(H10S)=Sof(H10T)=
 Sof(H10U)=Sof(C101)=Sof(H10V)=Sof(H10W)=Sof(H10X)=1-FVAR(4)
 Sof(C97)=Sof(C102)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C103)=Sof(H10M)=
 Sof(H10N)=Sof(H10O)=Sof(C104)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=FVAR(4)
 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(5)
 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(5)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(6)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(6)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(7)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(7)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(8)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(8)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(9)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(9)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(10)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(10)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=1-FVAR(11)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(11)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(12)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(12)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(13)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(13)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(14)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(14)
6.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), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C11(H11J,H11K,H11L), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), 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), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C102(H10J,H10K,H10L), C103(H10M,H10N,H10O), C104(H10P,H10Q,H10R), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), 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), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C99(H99A,H99B,H99C),
 C100(H10S,H10T,H10U), C101(H10V,H10W,H10X)
6.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 0.42515(2) 0.51881(3) 0.33645(2) 0.02813(12) Uani 1 1 d . . . . .
Cr2 Cr 0.50178(2) 0.38758(3) 0.34096(2) 0.03553(14) Uani 1 1 d . . . . .
Cr3 Cr 0.51865(2) 0.19140(3) 0.36204(2) 0.03632(14) Uani 1 1 d . . . . .
Cr4 Cr 0.46978(2) 0.05233(3) 0.39099(2) 0.03503(13) Uani 1 1 d . . . . .
Cr5 Cr 0.38739(2) 0.04890(3) 0.41483(2) 0.03138(13) Uani 1 1 d . . . . .
Cr6 Cr 0.31164(2) 0.18172(3) 0.40953(2) 0.03257(13) Uani 1 1 d . . . . .
Cr7 Cr 0.30236(2) 0.38201(3) 0.39683(2) 0.03047(12) Uani 1 1 d . . . . .
Cr8 Cr 0.34070(2) 0.51488(3) 0.35795(2) 0.02924(12) Uani 1 1 d . . . . .
F1 F 0.45994(6) 0.42829(11) 0.35493(4) 0.0326(4) Uani 1 1 d . . . . .
F2 F 0.48316(6) 0.28073(11) 0.34417(4) 0.0327(4) Uani 1 1 d . . . . .
F3 F 0.48538(6) 0.16125(11) 0.38616(4) 0.0322(4) Uani 1 1 d . . . . .
F4 F 0.41520(6) 0.08511(11) 0.38703(4) 0.0329(4) Uani 1 1 d . . . . .
F5 F 0.36752(6) 0.15603(11) 0.41591(4) 0.0316(4) Uani 1 1 d . . . . .
F6 F 0.31543(6) 0.27620(11) 0.38632(4) 0.0331(4) Uani 1 1 d . . . . .
F7 F 0.34611(5) 0.42370(11) 0.38540(4) 0.0307(4) Uani 1 1 d . . . . .
F8 F 0.37883(5) 0.46544(11) 0.34136(4) 0.0308(4) Uani 1 1 d . . . . .
O1 O 0.47040(8) 0.58055(15) 0.33215(7) 0.0420(6) Uani 1 1 d . . . . .
O2 O 0.52247(8) 0.49588(16) 0.33826(9) 0.0599(8) Uani 1 1 d . . . . .
O3 O 0.41087(8) 0.47162(16) 0.29341(6) 0.0400(6) Uani 1 1 d . . . . .
O4 O 0.46382(8) 0.39163(16) 0.29607(6) 0.0453(6) Uani 1 1 d . . . . .
O5 O 0.54439(9) 0.34796(17) 0.32569(8) 0.0563(8) Uani 1 1 d . . . . .
O6 O 0.55300(10) 0.21881(17) 0.33708(9) 0.0621(9) Uani 1 1 d . . . . .
O7 O 0.54118(9) 0.38464(16) 0.38550(7) 0.0558(8) Uani 1 1 d . . . . .
O8 O 0.55427(8) 0.25598(17) 0.39823(7) 0.0540(7) Uani 1 1 d . . . . .
O9 O 0.55720(9) 0.10267(18) 0.37923(9) 0.0685(10) Uani 1 1 d . . . . .
O10 O 0.52443(10) 0.01124(17) 0.39630(8) 0.0586(8) Uani 1 1 d . . . . .
O11 O 0.48520(11) 0.12424(17) 0.32599(7) 0.0547(8) Uani 1 1 d . . . . .
O12 O 0.45076(10) 0.03657(17) 0.34433(7) 0.0532(7) Uani 1 1 d . . . . .
O13 O 0.45568(10) -0.06006(15) 0.39423(8) 0.0591(8) Uani 1 1 d . . . . .
O14 O 0.40503(9) -0.06219(14) 0.41341(7) 0.0459(6) Uani 1 1 d . . . . .
O15 O 0.48971(8) 0.07208(17) 0.43718(6) 0.0454(6) Uani 1 1 d . . . . .
O16 O 0.43552(8) 0.07746(16) 0.45246(6) 0.0407(6) Uani 1 1 d . . . . .
O17 O 0.36062(9) 0.00916(16) 0.44386(7) 0.0464(6) Uani 1 1 d . . . . .
O18 O 0.30468(8) 0.08619(16) 0.43284(7) 0.0477(7) Uani 1 1 d . . . . .
O19 O 0.33814(8) 0.02210(15) 0.37721(6) 0.0428(6) Uani 1 1 d . . . . .
O20 O 0.29147(8) 0.12018(15) 0.36937(6) 0.0446(6) Uani 1 1 d . . . . .
O21 O 0.25436(8) 0.20801(16) 0.40272(7) 0.0464(6) Uani 1 1 d . . . . .
O22 O 0.25596(8) 0.34207(15) 0.40760(7) 0.0422(6) Uani 1 1 d . . . . .
O23 O 0.33101(8) 0.23922(15) 0.45097(6) 0.0392(6) Uani 1 1 d . . . . .
O24 O 0.33978(8) 0.36884(15) 0.44135(6) 0.0409(6) Uani 1 1 d . . . . .
O25 O 0.28914(9) 0.48940(15) 0.40876(7) 0.0457(6) Uani 1 1 d . . . . .
O26 O 0.30355(8) 0.57190(15) 0.37467(7) 0.0445(6) Uani 1 1 d . . . . .
O27 O 0.26352(7) 0.39437(16) 0.35263(6) 0.0423(6) Uani 1 1 d . . . . .
O28 O 0.29402(8) 0.46340(18) 0.32437(6) 0.0471(7) Uani 1 1 d . . . . .
O29 O 0.33364(8) 0.60587(15) 0.32862(6) 0.0401(6) Uani 1 1 d . . . . .
O30 O 0.38974(7) 0.60975(14) 0.31565(6) 0.0370(5) Uani 1 1 d . . . . .
O31 O 0.38658(7) 0.56039(14) 0.39405(6) 0.0345(5) Uani 1 1 d . . . . .
O32 O 0.44234(7) 0.55857(14) 0.38091(6) 0.0346(5) Uani 1 1 d . . . . .
C1 C 0.50664(11) 0.5645(2) 0.33487(9) 0.0393(8) Uani 1 1 d D . . . .
C2 C 0.53469(10) 0.6370(2) 0.33606(10) 0.0691(11) Uani 1 1 d D U . . .
C9 C 0.42914(11) 0.4234(2) 0.28150(8) 0.0384(8) Uani 1 1 d D . . . .
C10 C 0.40696(13) 0.4024(3) 0.24614(8) 0.0837(12) Uani 1 1 d D U . . .
C17 C 0.55982(11) 0.2811(2) 0.32493(9) 0.0408(8) Uani 1 1 d . . . . .
C18 C 0.59001(18) 0.2751(4) 0.30718(16) 0.0834(12) Uani 1 1 d . U . . .
C25 C 0.56062(10) 0.3295(2) 0.40365(8) 0.0414(8) Uani 1 1 d D . . . .
C26 C 0.59556(12) 0.3530(3) 0.43454(9) 0.0840(13) Uani 1 1 d D U . . .
C33 C 0.55441(12) 0.0360(2) 0.39085(9) 0.0425(9) Uani 1 1 d D . . . .
C34 C 0.59085(12) -0.0216(2) 0.39734(11) 0.0819(13) Uani 1 1 d D U . . .
C41 C 0.46024(12) 0.0677(2) 0.32253(9) 0.0435(9) Uani 1 1 d D . . . .
C42 C 0.44100(15) 0.0339(3) 0.28878(10) 0.0964(15) Uani 1 1 d D U . . .
C49 C 0.42824(12) -0.09483(19) 0.40124(9) 0.0406(8) Uani 1 1 d D . . . .
C50 C 0.42209(11) -0.18512(18) 0.39385(8) 0.0634(10) Uani 1 1 d D U . . .
C57 C 0.47237(11) 0.0914(2) 0.45626(8) 0.0362(8) Uani 1 1 d . . . . .
C58 C 0.49788(15) 0.1397(3) 0.48598(11) 0.0619(12) Uani 1 1 d . . . . .
C59 C 0.4838(2) 0.1223(4) 0.51396(11) 0.092(2) Uani 1 1 d . . . . .
H59A H 0.453842 0.130112 0.506960 0.137 Uiso 1 1 calc GR . . . .
H59B H 0.497842 0.159266 0.531791 0.137 Uiso 1 1 calc GR . . . .
H59C H 0.490722 0.066432 0.521163 0.137 Uiso 1 1 calc GR . . . .
C60 C 0.4894(2) 0.2274(3) 0.47472(15) 0.104(2) Uani 1 1 d . . . . .
H60A H 0.498822 0.236492 0.456722 0.156 Uiso 1 1 calc R . . . .
H60B H 0.459687 0.238213 0.467663 0.156 Uiso 1 1 calc R . . . .
H60C H 0.504359 0.263612 0.492557 0.156 Uiso 1 1 calc R . . . .
C61 C 0.54394(17) 0.1200(5) 0.49558(16) 0.105(2) Uani 1 1 d . . . . .
H61A H 0.552701 0.131392 0.477412 0.157 Uiso 1 1 calc R . . . .
H61B H 0.560020 0.153360 0.514084 0.157 Uiso 1 1 calc R . . . .
H61C H 0.548577 0.062789 0.501401 0.157 Uiso 1 1 calc R . . . .
C62 C 0.32697(12) 0.0272(2) 0.44611(9) 0.0405(8) Uani 1 1 d D . . . .
C63 C 0.31053(12) -0.0264(2) 0.46655(9) 0.0755(11) Uani 1 1 d D U . . .
C70 C 0.30454(11) 0.0555(2) 0.36179(8) 0.0398(8) Uani 1 1 d D . . . .
C71 C 0.27672(11) 0.0108(2) 0.33195(8) 0.0731(11) Uani 1 1 d D U . . .
C78 C 0.23873(11) 0.2746(2) 0.40508(9) 0.0396(8) Uani 1 1 d . . . . .
C79 C 0.19456(13) 0.2719(3) 0.40484(13) 0.0605(12) Uani 1 1 d . . . . .
C80 C 0.17954(16) 0.3562(3) 0.40814(18) 0.091(2) Uani 1 1 d . . . . .
H80A H 0.179339 0.389309 0.389827 0.136 Uiso 1 1 calc R . . . .
H80B H 0.151488 0.353221 0.408474 0.136 Uiso 1 1 calc R . . . .
H80C H 0.198081 0.380619 0.428239 0.136 Uiso 1 1 calc R . . . .
C81 C 0.1954(2) 0.2182(4) 0.43282(19) 0.109(2) Uani 1 1 d . . . . .
H81A H 0.205199 0.164196 0.430036 0.163 Uiso 1 1 calc R . . . .
H81B H 0.214043 0.241581 0.453108 0.163 Uiso 1 1 calc R . . . .
H81C H 0.167451 0.214183 0.433343 0.163 Uiso 1 1 calc R . . . .
C82 C 0.16747(15) 0.2332(4) 0.37304(16) 0.090(2) Uani 1 1 d . . . . .
H82A H 0.177778 0.178859 0.371475 0.134 Uiso 1 1 calc R . . . .
H82B H 0.138907 0.229723 0.372224 0.134 Uiso 1 1 calc R . . . .
H82C H 0.168344 0.266240 0.355030 0.134 Uiso 1 1 calc R . . . .
C83 C 0.34377(11) 0.3095(2) 0.45991(8) 0.0364(8) Uani 1 1 d . . . . .
C84 C 0.36290(17) 0.3259(3) 0.49570(10) 0.0664(10) Uani 1 1 d . U . . .
C85 C 0.4011(2) 0.3763(4) 0.50293(13) 0.0946(16) Uani 1 1 d . U . . .
H85A H 0.413266 0.386577 0.526159 0.142 Uiso 1 1 calc R . . . .
H85B H 0.421070 0.347494 0.495976 0.142 Uiso 1 1 calc R . . . .
H85C H 0.393814 0.427772 0.491368 0.142 Uiso 1 1 calc R . . . .
C86 C 0.37268(19) 0.2484(4) 0.51509(12) 0.0813(14) Uani 1 1 d . U . . .
H86A H 0.347403 0.216239 0.510070 0.122 Uiso 1 1 calc R . . . .
H86B H 0.393313 0.217501 0.509616 0.122 Uiso 1 1 calc R . . . .
H86C H 0.383647 0.261383 0.538138 0.122 Uiso 1 1 calc R . . . .
C87 C 0.3308(2) 0.3738(4) 0.50450(13) 0.0878(15) Uani 1 1 d . U . . .
H87A H 0.305697 0.341226 0.499842 0.132 Uiso 1 1 calc R . . . .
H87B H 0.342053 0.387263 0.527500 0.132 Uiso 1 1 calc R . . . .
H87C H 0.324016 0.423698 0.491788 0.132 Uiso 1 1 calc R . . . .
C88 C 0.28975(11) 0.5573(2) 0.39647(10) 0.0421(9) Uani 1 1 d D . . . .
C89 C 0.27293(15) 0.6282(2) 0.40979(13) 0.0915(15) Uani 1 1 d D U . . .
C96 C 0.26593(17) 0.4206(4) 0.32715(11) 0.0888(14) Uani 1 1 d D U . . .
C105 C 0.35342(10) 0.62965(19) 0.31167(8) 0.0302(7) Uani 1 1 d . . . . .
C106 C 0.33083(12) 0.6851(2) 0.28351(8) 0.0400(8) Uani 1 1 d . . . . .
C107 C 0.30730(19) 0.6276(3) 0.25604(11) 0.0825(18) Uani 1 1 d . . . . .
H10A H 0.288257 0.594410 0.262541 0.124 Uiso 1 1 calc R . . . .
H10B H 0.291578 0.659020 0.236845 0.124 Uiso 1 1 calc R . . . .
H10C H 0.327009 0.592490 0.251139 0.124 Uiso 1 1 calc R . . . .
C108 C 0.36057(16) 0.7373(3) 0.27434(13) 0.0744(15) Uani 1 1 d . . . . .
H10D H 0.380465 0.702889 0.269381 0.112 Uiso 1 1 calc R . . . .
H10E H 0.345146 0.769750 0.255355 0.112 Uiso 1 1 calc R . . . .
H10F H 0.375393 0.773245 0.292329 0.112 Uiso 1 1 calc R . . . .
C109 C 0.29996(14) 0.7383(3) 0.29121(11) 0.0590(12) Uani 1 1 d . . . . .
H10G H 0.280707 0.704345 0.297151 0.089 Uiso 1 1 calc R . . . .
H10H H 0.314753 0.774223 0.309208 0.089 Uiso 1 1 calc R . . . .
H10I H 0.284506 0.770728 0.272233 0.089 Uiso 1 1 calc R . . . .
C110 C 0.42478(10) 0.55504(18) 0.40083(8) 0.0312(7) Uani 1 1 d . . . . .
C111 C 0.45151(13) 0.5378(2) 0.43606(9) 0.0469(10) Uani 1 1 d . . . . .
C112 C 0.49410(16) 0.5746(3) 0.44485(13) 0.0848(19) Uani 1 1 d . . . . .
H11A H 0.506962 0.554931 0.429942 0.127 Uiso 1 1 calc R . . . .
H11B H 0.491748 0.633575 0.443397 0.127 Uiso 1 1 calc R . . . .
H11C H 0.511200 0.559054 0.466923 0.127 Uiso 1 1 calc R . . . .
C113 C 0.45465(16) 0.4454(3) 0.43770(11) 0.0658(13) Uani 1 1 d . . . . .
H11D H 0.426922 0.422121 0.431969 0.099 Uiso 1 1 calc R . . . .
H11E H 0.467231 0.426117 0.422551 0.099 Uiso 1 1 calc R . . . .
H11F H 0.471793 0.428804 0.459622 0.099 Uiso 1 1 calc R . . . .
C114 C 0.4306(2) 0.5672(4) 0.45882(11) 0.0868(19) Uani 1 1 d . . . . .
H11G H 0.403086 0.542667 0.452693 0.130 Uiso 1 1 calc R . . . .
H11H H 0.447332 0.551609 0.480967 0.130 Uiso 1 1 calc R . . . .
H11I H 0.427879 0.626130 0.457440 0.130 Uiso 1 1 calc R . . . .
C3 C 0.56940(19) 0.6151(5) 0.32383(19) 0.0706(15) Uani 0.679(11) 1 d D U P A 1
H3A H 0.586600 0.662815 0.324954 0.106 Uiso 0.679(11) 1 calc R . P A 1
H3B H 0.586463 0.572022 0.337276 0.106 Uiso 0.679(11) 1 calc R . P A 1
H3C H 0.557307 0.596505 0.301448 0.106 Uiso 0.679(11) 1 calc R . P A 1
C5 C 0.5529(2) 0.6572(5) 0.37225(13) 0.0727(16) Uani 0.679(11) 1 d D U P A 1
H5A H 0.530497 0.671068 0.379787 0.109 Uiso 0.679(11) 1 calc R . P A 1
H5B H 0.568014 0.610213 0.384229 0.109 Uiso 0.679(11) 1 calc R . P A 1
H5C H 0.571885 0.703120 0.375775 0.109 Uiso 0.679(11) 1 calc R . P A 1
C7 C 0.5100(2) 0.7099(4) 0.3174(2) 0.0819(18) Uani 0.679(11) 1 d D U P A 1
H7A H 0.487970 0.723053 0.325540 0.123 Uiso 0.679(11) 1 calc R . P A 1
H7B H 0.528485 0.756396 0.320473 0.123 Uiso 0.679(11) 1 calc R . P A 1
H7C H 0.497747 0.696630 0.294460 0.123 Uiso 0.679(11) 1 calc R . P A 1
C11 C 0.4326(2) 0.3483(4) 0.23306(15) 0.0875(16) Uani 0.778(6) 1 d D U P B 1
H11J H 0.439726 0.298502 0.245791 0.131 Uiso 0.778(6) 1 calc R . P B 1
H11K H 0.416674 0.334994 0.210503 0.131 Uiso 0.778(6) 1 calc R . P B 1
H11L H 0.458048 0.376578 0.234459 0.131 Uiso 0.778(6) 1 calc R . P B 1
C13 C 0.3961(2) 0.4796(4) 0.22630(15) 0.0921(16) Uani 0.778(6) 1 d D U P B 1
H13A H 0.379491 0.514607 0.234659 0.138 Uiso 0.778(6) 1 calc R . P B 1
H13B H 0.421505 0.507692 0.227701 0.138 Uiso 0.778(6) 1 calc R . P B 1
H13C H 0.380132 0.466109 0.203744 0.138 Uiso 0.778(6) 1 calc R . P B 1
C15 C 0.36718(19) 0.3589(4) 0.24337(17) 0.0951(16) Uani 0.778(6) 1 d D U P B 1
H15A H 0.350570 0.393718 0.251790 0.143 Uiso 0.778(6) 1 calc R . P B 1
H15B H 0.351446 0.346411 0.220692 0.143 Uiso 0.778(6) 1 calc R . P B 1
H15C H 0.373883 0.308699 0.255846 0.143 Uiso 0.778(6) 1 calc R . P B 1
C19 C 0.6204(3) 0.2088(6) 0.3198(3) 0.0893(16) Uani 0.681(6) 1 d . U P C 1
H19A H 0.639069 0.207146 0.307810 0.134 Uiso 0.681(6) 1 calc R . P C 1
H19B H 0.636406 0.218377 0.342710 0.134 Uiso 0.681(6) 1 calc R . P C 1
H19C H 0.605695 0.157226 0.317360 0.134 Uiso 0.681(6) 1 calc R . P C 1
C21 C 0.6109(3) 0.3562(6) 0.3070(3) 0.0889(16) Uani 0.681(6) 1 d . U P C 1
H21A H 0.589743 0.398036 0.298467 0.133 Uiso 0.681(6) 1 calc R . P C 1
H21B H 0.628807 0.370259 0.329020 0.133 Uiso 0.681(6) 1 calc R . P C 1
H21C H 0.627543 0.352310 0.293350 0.133 Uiso 0.681(6) 1 calc R . P C 1
C23 C 0.5610(3) 0.2587(7) 0.2711(2) 0.0931(16) Uani 0.681(6) 1 d . U P C 1
H23A H 0.541269 0.303313 0.263424 0.140 Uiso 0.681(6) 1 calc R . P C 1
H23B H 0.577771 0.254456 0.257628 0.140 Uiso 0.681(6) 1 calc R . P C 1
H23C H 0.545814 0.208075 0.269958 0.140 Uiso 0.681(6) 1 calc R . P C 1
C27 C 0.5817(3) 0.3448(7) 0.46301(19) 0.0906(16) Uani 0.461(6) 1 d D U P D 1
H27A H 0.557835 0.380043 0.459815 0.136 Uiso 0.461(6) 1 calc R . P D 1
H27B H 0.573955 0.288635 0.464819 0.136 Uiso 0.461(6) 1 calc R . P D 1
H27C H 0.604397 0.360586 0.482795 0.136 Uiso 0.461(6) 1 calc R . P D 1
C29 C 0.6080(3) 0.4400(4) 0.4321(3) 0.0931(18) Uani 0.461(6) 1 d D U P D 1
H29A H 0.616995 0.445460 0.413684 0.140 Uiso 0.461(6) 1 calc R . P D 1
H29B H 0.584332 0.475568 0.429035 0.140 Uiso 0.461(6) 1 calc R . P D 1
H29C H 0.630794 0.455004 0.451925 0.140 Uiso 0.461(6) 1 calc R . P D 1
C31 C 0.6325(2) 0.2986(6) 0.4394(3) 0.0912(17) Uani 0.461(6) 1 d D U P D 1
H31A H 0.641441 0.303902 0.421018 0.137 Uiso 0.461(6) 1 calc R . P D 1
H31B H 0.655212 0.314302 0.459222 0.137 Uiso 0.461(6) 1 calc R . P D 1
H31C H 0.624770 0.242350 0.441245 0.137 Uiso 0.461(6) 1 calc R . P D 1
C35 C 0.5764(4) -0.0807(8) 0.3691(3) 0.089(2) Uani 0.371(12) 1 d D U P E 1
H35A H 0.550386 -0.105858 0.368086 0.134 Uiso 0.371(12) 1 calc R . P E 1
H35B H 0.572096 -0.051574 0.348996 0.134 Uiso 0.371(12) 1 calc R . P E 1
H35C H 0.597460 -0.122562 0.372176 0.134 Uiso 0.371(12) 1 calc R . P E 1
C37 C 0.5956(5) -0.0645(9) 0.4288(3) 0.088(2) Uani 0.371(12) 1 d D U P E 1
H37A H 0.569315 -0.089877 0.426936 0.132 Uiso 0.371(12) 1 calc R . P E 1
H37B H 0.617122 -0.105969 0.433306 0.132 Uiso 0.371(12) 1 calc R . P E 1
H37C H 0.603453 -0.025110 0.446471 0.132 Uiso 0.371(12) 1 calc R . P E 1
C39 C 0.6314(3) 0.0186(8) 0.3996(4) 0.088(2) Uani 0.371(12) 1 d D U P E 1
H39A H 0.627699 0.045713 0.379149 0.132 Uiso 0.371(12) 1 calc R . P E 1
H39B H 0.639368 0.058309 0.417067 0.132 Uiso 0.371(12) 1 calc R . P E 1
H39C H 0.653037 -0.022550 0.403903 0.132 Uiso 0.371(12) 1 calc R . P E 1
C44 C 0.4106(2) -0.0337(5) 0.2861(2) 0.1031(19) Uani 0.672(6) 1 d D U P F 1
H44A H 0.399251 -0.053007 0.263829 0.155 Uiso 0.672(6) 1 calc R . P F 1
H44B H 0.424818 -0.078179 0.300379 0.155 Uiso 0.672(6) 1 calc R . P F 1
H44C H 0.388114 -0.013657 0.292507 0.155 Uiso 0.672(6) 1 calc R . P F 1
C46 C 0.4746(2) 0.0041(6) 0.27735(19) 0.1004(18) Uani 0.672(6) 1 d D U P F 1
H46A H 0.494278 0.047919 0.279051 0.151 Uiso 0.672(6) 1 calc R . P F 1
H46B H 0.489061 -0.041465 0.290749 0.151 Uiso 0.672(6) 1 calc R . P F 1
H46C H 0.462159 -0.013357 0.254837 0.151 Uiso 0.672(6) 1 calc R . P F 1
C48 C 0.4183(3) 0.1026(5) 0.26698(19) 0.106(2) Uani 0.672(6) 1 d D U P F 1
H48A H 0.437636 0.146845 0.268456 0.160 Uiso 0.672(6) 1 calc R . P F 1
H48B H 0.406571 0.083305 0.244670 0.160 Uiso 0.672(6) 1 calc R . P F 1
H48C H 0.395973 0.121877 0.273728 0.160 Uiso 0.672(6) 1 calc R . P F 1
C52 C 0.4117(3) -0.2273(4) 0.42058(16) 0.0639(14) Uani 0.624(8) 1 d D U P G 1
H52A H 0.387066 -0.202458 0.422455 0.096 Uiso 0.624(8) 1 calc R . P G 1
H52B H 0.406451 -0.284717 0.415336 0.096 Uiso 0.624(8) 1 calc R . P G 1
H52C H 0.435071 -0.221715 0.441077 0.096 Uiso 0.624(8) 1 calc R . P G 1
C54 C 0.4605(2) -0.2234(4) 0.3907(2) 0.0687(14) Uani 0.624(8) 1 d D U P G 1
H54A H 0.483757 -0.218872 0.411332 0.103 Uiso 0.624(8) 1 calc R . P G 1
H54B H 0.455078 -0.280530 0.384979 0.103 Uiso 0.624(8) 1 calc R . P G 1
H54C H 0.467321 -0.195370 0.373923 0.103 Uiso 0.624(8) 1 calc R . P G 1
C56 C 0.3852(2) -0.1912(4) 0.36210(14) 0.0776(16) Uani 0.624(8) 1 d D U P G 1
H56A H 0.360944 -0.166335 0.364596 0.116 Uiso 0.624(8) 1 calc R . P G 1
H56B H 0.391688 -0.163020 0.345137 0.116 Uiso 0.624(8) 1 calc R . P G 1
H56C H 0.379445 -0.248180 0.356194 0.116 Uiso 0.624(8) 1 calc R . P G 1
C64 C 0.27024(18) -0.0631(4) 0.44391(16) 0.0882(16) Uani 0.782(7) 1 d D U P H 1
H64A H 0.250832 -0.019775 0.433267 0.132 Uiso 0.782(7) 1 calc R . P H 1
H64B H 0.275746 -0.096022 0.427608 0.132 Uiso 0.782(7) 1 calc R . P H 1
H64C H 0.258199 -0.097092 0.456261 0.132 Uiso 0.782(7) 1 calc R . P H 1
C66 C 0.3023(2) 0.0272(4) 0.49137(15) 0.0795(14) Uani 0.782(7) 1 d D U P H 1
H66A H 0.282468 0.069528 0.480292 0.119 Uiso 0.782(7) 1 calc R . P H 1
H66B H 0.290810 -0.005547 0.504477 0.119 Uiso 0.782(7) 1 calc R . P H 1
H66C H 0.328219 0.052103 0.505316 0.119 Uiso 0.782(7) 1 calc R . P H 1
C68 C 0.34125(19) -0.0925(4) 0.48340(17) 0.0821(15) Uani 0.782(7) 1 d D U P H 1
H68A H 0.366976 -0.067893 0.497860 0.123 Uiso 0.782(7) 1 calc R . P H 1
H68B H 0.329504 -0.126627 0.495917 0.123 Uiso 0.782(7) 1 calc R . P H 1
H68C H 0.347050 -0.125557 0.467264 0.123 Uiso 0.782(7) 1 calc R . P H 1
C72 C 0.2449(4) -0.0360(10) 0.3411(3) 0.0811(17) Uani 0.306(10) 1 d D U P I 1
H72A H 0.231900 0.000109 0.352127 0.122 Uiso 0.306(10) 1 calc R . P I 1
H72B H 0.223641 -0.057604 0.321581 0.122 Uiso 0.306(10) 1 calc R . P I 1
H72C H 0.258490 -0.080671 0.355476 0.122 Uiso 0.306(10) 1 calc R . P I 1
C74 C 0.2969(5) -0.0451(9) 0.3148(3) 0.0762(19) Uani 0.306(10) 1 d D U P I 1
H74A H 0.317370 -0.014895 0.308959 0.114 Uiso 0.306(10) 1 calc R . P I 1
H74B H 0.310510 -0.089789 0.329204 0.114 Uiso 0.306(10) 1 calc R . P I 1
H74C H 0.275662 -0.066722 0.295309 0.114 Uiso 0.306(10) 1 calc R . P I 1
C76 C 0.2552(5) 0.0797(6) 0.3094(3) 0.076(2) Uani 0.306(10) 1 d D U P I 1
H76A H 0.242213 0.115815 0.320397 0.114 Uiso 0.306(10) 1 calc R . P I 1
H76B H 0.275609 0.109891 0.303393 0.114 Uiso 0.306(10) 1 calc R . P I 1
H76C H 0.234040 0.057585 0.290010 0.114 Uiso 0.306(10) 1 calc R . P I 1
C90 C 0.3084(2) 0.6544(5) 0.44018(19) 0.1044(19) Uani 0.680(7) 1 d D U P J 1
H90A H 0.332072 0.670787 0.434556 0.157 Uiso 0.680(7) 1 calc R . P J 1
H90B H 0.299453 0.700000 0.450099 0.157 Uiso 0.680(7) 1 calc R . P J 1
H90C H 0.316454 0.609206 0.455429 0.157 Uiso 0.680(7) 1 calc R . P J 1
C92 C 0.2360(2) 0.6026(5) 0.4183(2) 0.0970(18) Uani 0.680(7) 1 d D U P J 1
H92A H 0.225736 0.649129 0.426799 0.146 Uiso 0.680(7) 1 calc R . P J 1
H92B H 0.214004 0.582299 0.398942 0.146 Uiso 0.680(7) 1 calc R . P J 1
H92C H 0.244435 0.559870 0.434641 0.146 Uiso 0.680(7) 1 calc R . P J 1
C94 C 0.2609(3) 0.6976(4) 0.3857(2) 0.1002(18) Uani 0.680(7) 1 d D U P J 1
H94A H 0.284872 0.713608 0.380377 0.150 Uiso 0.680(7) 1 calc R . P J 1
H94B H 0.238445 0.680243 0.366028 0.150 Uiso 0.680(7) 1 calc R . P J 1
H94C H 0.251606 0.743703 0.395129 0.150 Uiso 0.680(7) 1 calc R . P J 1
C97 C 0.23234(18) 0.3990(4) 0.29466(14) 0.1012(14) Uani 0.612(6) 1 d D U P K 1
C102 C 0.2102(3) 0.4790(5) 0.2815(2) 0.1097(18) Uani 0.612(6) 1 d D U P K 1
H10J H 0.188170 0.469442 0.260609 0.165 Uiso 0.612(6) 1 calc R . P K 1
H10K H 0.198245 0.500732 0.296675 0.165 Uiso 0.612(6) 1 calc R . P K 1
H10L H 0.230122 0.517732 0.278918 0.165 Uiso 0.612(6) 1 calc R . P K 1
C103 C 0.2014(3) 0.3378(6) 0.2988(2) 0.1044(17) Uani 0.612(6) 1 d D U P K 1
H10M H 0.180401 0.325211 0.277703 0.157 Uiso 0.612(6) 1 calc R . P K 1
H10N H 0.216030 0.288209 0.308593 0.157 Uiso 0.612(6) 1 calc R . P K 1
H10O H 0.187979 0.360878 0.312802 0.157 Uiso 0.612(6) 1 calc R . P K 1
C104 C 0.2519(3) 0.3653(6) 0.2714(2) 0.1089(17) Uani 0.612(6) 1 d D U P K 1
H10P H 0.230115 0.351793 0.250776 0.163 Uiso 0.612(6) 1 calc R . P K 1
H10Q H 0.270339 0.406039 0.267812 0.163 Uiso 0.612(6) 1 calc R . P K 1
H10R H 0.267871 0.316614 0.280666 0.163 Uiso 0.612(6) 1 calc R . P K 1
C4 C 0.5749(3) 0.6005(9) 0.3351(4) 0.0685(19) Uani 0.321(11) 1 d D U P A 2
H4A H 0.568466 0.563198 0.316857 0.103 Uiso 0.321(11) 1 calc R . P A 2
H4B H 0.592844 0.643813 0.332718 0.103 Uiso 0.321(11) 1 calc R . P A 2
H4C H 0.589185 0.571098 0.355228 0.103 Uiso 0.321(11) 1 calc R . P A 2
C6 C 0.5440(5) 0.6956(8) 0.3645(3) 0.0744(19) Uani 0.321(11) 1 d D U P A 2
H6A H 0.562115 0.738905 0.362348 0.112 Uiso 0.321(11) 1 calc R . P A 2
H6B H 0.518072 0.718996 0.364540 0.112 Uiso 0.321(11) 1 calc R . P A 2
H6C H 0.557753 0.666455 0.384709 0.112 Uiso 0.321(11) 1 calc R . P A 2
C8 C 0.5111(4) 0.6802(9) 0.3041(2) 0.078(2) Uani 0.321(11) 1 d D U P A 2
H8A H 0.505419 0.641840 0.286245 0.117 Uiso 0.321(11) 1 calc R . P A 2
H8B H 0.484932 0.701313 0.304580 0.117 Uiso 0.321(11) 1 calc R . P A 2
H8C H 0.527876 0.724883 0.301135 0.117 Uiso 0.321(11) 1 calc R . P A 2
C12 C 0.4352(5) 0.4482(11) 0.2328(4) 0.0897(18) Uani 0.222(6) 1 d D U P B 2
H12A H 0.463857 0.430389 0.243836 0.135 Uiso 0.222(6) 1 calc R . P B 2
H12B H 0.426871 0.437452 0.209637 0.135 Uiso 0.222(6) 1 calc R . P B 2
H12C H 0.433207 0.506255 0.236262 0.135 Uiso 0.222(6) 1 calc R . P B 2
C14 C 0.3627(3) 0.4305(11) 0.2288(4) 0.0905(19) Uani 0.222(6) 1 d D U P B 2
H14A H 0.360674 0.488354 0.232630 0.136 Uiso 0.222(6) 1 calc R . P B 2
H14B H 0.354598 0.420591 0.205652 0.136 Uiso 0.222(6) 1 calc R . P B 2
H14C H 0.344223 0.400498 0.237067 0.136 Uiso 0.222(6) 1 calc R . P B 2
C16 C 0.4098(6) 0.3125(4) 0.2401(5) 0.0897(19) Uani 0.222(6) 1 d D U P B 2
H16A H 0.438345 0.294169 0.251251 0.135 Uiso 0.222(6) 1 calc R . P B 2
H16B H 0.391324 0.282730 0.248359 0.135 Uiso 0.222(6) 1 calc R . P B 2
H16C H 0.401699 0.302823 0.216944 0.135 Uiso 0.222(6) 1 calc R . P B 2
C20 C 0.6349(6) 0.2888(13) 0.3373(5) 0.0910(19) Uani 0.319(6) 1 d . U P C 2
H20A H 0.638113 0.248008 0.353963 0.137 Uiso 0.319(6) 1 calc R . P C 2
H20B H 0.657535 0.283530 0.329139 0.137 Uiso 0.319(6) 1 calc R . P C 2
H20C H 0.635549 0.342804 0.346412 0.137 Uiso 0.319(6) 1 calc R . P C 2
C22 C 0.5856(6) 0.3326(13) 0.2837(5) 0.0884(18) Uani 0.319(6) 1 d . U P C 2
H22A H 0.581625 0.385801 0.291780 0.133 Uiso 0.319(6) 1 calc R . P C 2
H22B H 0.610541 0.333446 0.278218 0.133 Uiso 0.319(6) 1 calc R . P C 2
H22C H 0.561571 0.319353 0.264437 0.133 Uiso 0.319(6) 1 calc R . P C 2
C24 C 0.5965(7) 0.1887(13) 0.2994(6) 0.0882(18) Uani 0.319(6) 1 d . U P C 2
H24A H 0.599137 0.154268 0.317967 0.132 Uiso 0.319(6) 1 calc R . P C 2
H24B H 0.572813 0.170709 0.280704 0.132 Uiso 0.319(6) 1 calc R . P C 2
H24C H 0.621782 0.184802 0.294485 0.132 Uiso 0.319(6) 1 calc R . P C 2
C28 C 0.5781(3) 0.4072(6) 0.4540(2) 0.0920(16) Uani 0.539(6) 1 d D U P D 2
H28A H 0.556995 0.377726 0.459362 0.138 Uiso 0.539(6) 1 calc R . P D 2
H28B H 0.600435 0.423679 0.473890 0.138 Uiso 0.539(6) 1 calc R . P D 2
H28C H 0.565722 0.455241 0.441298 0.138 Uiso 0.539(6) 1 calc R . P D 2
C30 C 0.6282(2) 0.3985(6) 0.4262(2) 0.0925(16) Uani 0.539(6) 1 d D U P D 2
H30A H 0.639476 0.363415 0.413641 0.139 Uiso 0.539(6) 1 calc R . P D 2
H30B H 0.615842 0.446524 0.413510 0.139 Uiso 0.539(6) 1 calc R . P D 2
H30C H 0.650556 0.414962 0.446103 0.139 Uiso 0.539(6) 1 calc R . P D 2
C32 C 0.6148(3) 0.2789(5) 0.4544(2) 0.0931(18) Uani 0.539(6) 1 d D U P D 2
H32A H 0.593617 0.249540 0.459771 0.140 Uiso 0.539(6) 1 calc R . P D 2
H32B H 0.626144 0.243704 0.441953 0.140 Uiso 0.539(6) 1 calc R . P D 2
H32C H 0.637004 0.295681 0.474291 0.140 Uiso 0.539(6) 1 calc R . P D 2
C36 C 0.5874(3) -0.0955(5) 0.4166(2) 0.0875(19) Uani 0.629(12) 1 d D U P E 2
H36A H 0.562345 -0.125904 0.404386 0.131 Uiso 0.629(12) 1 calc R . P E 2
H36B H 0.611689 -0.130060 0.420711 0.131 Uiso 0.629(12) 1 calc R . P E 2
H36C H 0.585831 -0.078136 0.437214 0.131 Uiso 0.629(12) 1 calc R . P E 2
C38 C 0.6296(2) 0.0271(5) 0.4157(3) 0.090(2) Uani 0.629(12) 1 d D U P E 2
H38A H 0.631176 0.074242 0.402931 0.135 Uiso 0.629(12) 1 calc R . P E 2
H38B H 0.628242 0.045172 0.436321 0.135 Uiso 0.629(12) 1 calc R . P E 2
H38C H 0.654099 -0.006751 0.419818 0.135 Uiso 0.629(12) 1 calc R . P E 2
C40 C 0.5909(3) -0.0466(6) 0.36436(15) 0.0901(19) Uani 0.629(12) 1 d D U P E 2
H40A H 0.593155 0.001674 0.352337 0.135 Uiso 0.629(12) 1 calc R . P E 2
H40B H 0.614455 -0.082337 0.367151 0.135 Uiso 0.629(12) 1 calc R . P E 2
H40C H 0.565110 -0.075039 0.352409 0.135 Uiso 0.629(12) 1 calc R . P E 2
C43 C 0.3956(2) 0.0168(11) 0.2811(3) 0.103(2) Uani 0.328(6) 1 d D U P F 2
H43A H 0.392001 -0.010590 0.299419 0.155 Uiso 0.328(6) 1 calc R . P F 2
H43B H 0.380155 0.067835 0.276887 0.155 Uiso 0.328(6) 1 calc R . P F 2
H43C H 0.385083 -0.017789 0.261969 0.155 Uiso 0.328(6) 1 calc R . P F 2
C45 C 0.4640(5) -0.0458(6) 0.2942(3) 0.101(2) Uani 0.328(6) 1 d D U P F 2
H45A H 0.460819 -0.073753 0.312618 0.151 Uiso 0.328(6) 1 calc R . P F 2
H45B H 0.452556 -0.079496 0.274903 0.151 Uiso 0.328(6) 1 calc R . P F 2
H45C H 0.493362 -0.035813 0.298692 0.151 Uiso 0.328(6) 1 calc R . P F 2
C47 C 0.4461(5) 0.0762(9) 0.2604(2) 0.103(2) Uani 0.328(6) 1 d D U P F 2
H47A H 0.431640 0.045652 0.240621 0.154 Uiso 0.328(6) 1 calc R . P F 2
H47B H 0.434510 0.130775 0.258353 0.154 Uiso 0.328(6) 1 calc R . P F 2
H47C H 0.475609 0.079607 0.263687 0.154 Uiso 0.328(6) 1 calc R . P F 2
C51 C 0.3902(3) -0.2266(6) 0.4049(3) 0.0713(15) Uani 0.376(8) 1 d D U P G 2
H51A H 0.388497 -0.283982 0.399071 0.107 Uiso 0.376(8) 1 calc R . P G 2
H51B H 0.398524 -0.221288 0.428285 0.107 Uiso 0.376(8) 1 calc R . P G 2
H51C H 0.363120 -0.201218 0.394289 0.107 Uiso 0.376(8) 1 calc R . P G 2
C53 C 0.4640(2) -0.2273(6) 0.4085(3) 0.0665(18) Uani 0.376(8) 1 d D U P G 2
H53A H 0.485229 -0.194897 0.404375 0.100 Uiso 0.376(8) 1 calc GR . P G 2
H53B H 0.462500 -0.280767 0.398680 0.100 Uiso 0.376(8) 1 calc GR . P G 2
H53C H 0.471164 -0.233200 0.431787 0.100 Uiso 0.376(8) 1 calc GR . P G 2
C55 C 0.4079(4) -0.1869(7) 0.35707(12) 0.0723(16) Uani 0.376(8) 1 d D U P G 2
H55A H 0.428639 -0.160144 0.350304 0.109 Uiso 0.376(8) 1 calc R . P G 2
H55B H 0.404665 -0.243128 0.349629 0.109 Uiso 0.376(8) 1 calc R . P G 2
H55C H 0.381413 -0.158695 0.347712 0.109 Uiso 0.376(8) 1 calc R . P G 2
C65 C 0.26351(17) -0.0230(13) 0.4546(5) 0.0805(18) Uani 0.218(7) 1 d D U P H 2
H65A H 0.251983 -0.040705 0.432110 0.121 Uiso 0.218(7) 1 calc R . P H 2
H65B H 0.253601 -0.058651 0.467872 0.121 Uiso 0.218(7) 1 calc R . P H 2
H65C H 0.254677 0.032542 0.456256 0.121 Uiso 0.218(7) 1 calc R . P H 2
C67 C 0.3290(6) 0.0009(12) 0.50153(19) 0.0817(18) Uani 0.218(7) 1 d D U P H 2
H67A H 0.318561 -0.033478 0.514795 0.123 Uiso 0.218(7) 1 calc R . P H 2
H67B H 0.359251 -0.003483 0.509128 0.123 Uiso 0.218(7) 1 calc R . P H 2
H67C H 0.321258 0.057142 0.503177 0.123 Uiso 0.218(7) 1 calc R . P H 2
C69 C 0.3248(6) -0.1118(5) 0.4631(5) 0.0816(18) Uani 0.218(7) 1 d D U P H 2
H69A H 0.312630 -0.128622 0.440495 0.122 Uiso 0.218(7) 1 calc R . P H 2
H69B H 0.354987 -0.112860 0.470119 0.122 Uiso 0.218(7) 1 calc R . P H 2
H69C H 0.315799 -0.148803 0.476472 0.122 Uiso 0.218(7) 1 calc R . P H 2
C73 C 0.2643(3) -0.0680(4) 0.34360(17) 0.0841(18) Uani 0.694(10) 1 d D U P I 2
H73A H 0.289174 -0.098145 0.356294 0.126 Uiso 0.694(10) 1 calc R . P I 2
H73B H 0.247975 -0.056114 0.357014 0.126 Uiso 0.694(10) 1 calc R . P I 2
H73C H 0.247685 -0.100426 0.324981 0.126 Uiso 0.694(10) 1 calc R . P I 2
C75 C 0.3022(2) -0.0085(5) 0.31132(16) 0.0754(16) Uani 0.694(10) 1 d D U P I 2
H75A H 0.326909 -0.039001 0.324151 0.113 Uiso 0.694(10) 1 calc R . P I 2
H75B H 0.285583 -0.040922 0.292698 0.113 Uiso 0.694(10) 1 calc R . P I 2
H75C H 0.310506 0.041887 0.303833 0.113 Uiso 0.694(10) 1 calc R . P I 2
C77 C 0.2384(2) 0.0580(5) 0.31225(16) 0.0809(17) Uani 0.694(10) 1 d D U P I 2
H77A H 0.221869 0.025973 0.293467 0.121 Uiso 0.694(10) 1 calc R . P I 2
H77B H 0.221890 0.069624 0.325549 0.121 Uiso 0.694(10) 1 calc R . P I 2
H77C H 0.246605 0.108824 0.305007 0.121 Uiso 0.694(10) 1 calc R . P I 2
C91 C 0.2826(5) 0.6213(9) 0.44591(18) 0.100(2) Uani 0.320(7) 1 d D U P J 2
H91A H 0.273404 0.568547 0.450733 0.150 Uiso 0.320(7) 1 calc R . P J 2
H91B H 0.312462 0.626806 0.457469 0.150 Uiso 0.320(7) 1 calc R . P J 2
H91C H 0.268109 0.664211 0.452764 0.150 Uiso 0.320(7) 1 calc R . P J 2
C93 C 0.2267(2) 0.6177(9) 0.3915(4) 0.099(2) Uani 0.320(7) 1 d D U P J 2
H93A H 0.220666 0.622179 0.368314 0.149 Uiso 0.320(7) 1 calc R . P J 2
H93B H 0.217990 0.564399 0.396316 0.149 Uiso 0.320(7) 1 calc R . P J 2
H93C H 0.211534 0.659744 0.398187 0.149 Uiso 0.320(7) 1 calc R . P J 2
C95 C 0.2870(5) 0.7100(5) 0.4019(4) 0.099(2) Uani 0.320(7) 1 d D U P J 2
H95A H 0.280673 0.713753 0.378612 0.148 Uiso 0.320(7) 1 calc R . P J 2
H95B H 0.272556 0.753069 0.408627 0.148 Uiso 0.320(7) 1 calc R . P J 2
H95C H 0.316909 0.715665 0.413332 0.148 Uiso 0.320(7) 1 calc R . P J 2
C98 C 0.2274(3) 0.3932(7) 0.2981(2) 0.1014(15) Uani 0.388(6) 1 d D U P K 2
C99 C 0.1867(4) 0.4101(10) 0.3039(3) 0.1065(17) Uani 0.388(6) 1 d D U P K 2
H99A H 0.163044 0.392089 0.285154 0.160 Uiso 0.388(6) 1 calc R . P K 2
H99B H 0.186963 0.380709 0.323101 0.160 Uiso 0.388(6) 1 calc R . P K 2
H99C H 0.184219 0.468168 0.307129 0.160 Uiso 0.388(6) 1 calc R . P K 2
C100 C 0.2339(5) 0.3008(9) 0.2959(4) 0.1079(18) Uani 0.388(6) 1 d D U P K 2
H10S H 0.210692 0.278091 0.277980 0.162 Uiso 0.388(6) 1 calc R . P K 2
H10T H 0.259742 0.291011 0.292347 0.162 Uiso 0.388(6) 1 calc R . P K 2
H10U H 0.235276 0.274947 0.316107 0.162 Uiso 0.388(6) 1 calc R . P K 2
C101 C 0.2268(5) 0.4360(10) 0.2669(3) 0.1044(18) Uani 0.388(6) 1 d D U P K 2
H10V H 0.202402 0.418390 0.248630 0.157 Uiso 0.388(6) 1 calc R . P K 2
H10W H 0.225620 0.494644 0.269482 0.157 Uiso 0.388(6) 1 calc R . P K 2
H10X H 0.251866 0.422032 0.262753 0.157 Uiso 0.388(6) 1 calc R . P K 2
I1 I 0.37279(13) 0.2102(3) 0.33505(10) 0.0935(13) Uani 0.1193(13) 1 d D U P L 1
I2 I 0.3240(2) 0.2963(3) 0.28793(13) 0.154(2) Uani 0.1193(13) 1 d D U P L 1
I3 I 0.39191(16) 0.2538(4) 0.33148(15) 0.0992(16) Uani 0.0874(11) 1 d D U P M 2
I4 I 0.31211(17) 0.2470(5) 0.30377(18) 0.1234(19) Uani 0.0874(11) 1 d D U P M 2
I5 I 0.3539(7) 0.2503(14) 0.3387(4) 0.105(2) Uani 0.0241(8) 1 d D U P N 3
I6 I 0.3783(6) 0.2314(12) 0.2906(4) 0.104(3) Uani 0.0241(8) 1 d D U P N 3


_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 1.9126(18) . ?
Cr1 F8 1.9143(18) . ?
Cr1 O1 1.940(2) . ?
Cr1 O3 1.959(2) . ?
Cr1 O30 1.951(2) . ?
Cr1 O32 1.962(2) . ?
Cr2 F1 1.8981(19) . ?
Cr2 F2 1.9058(19) . ?
Cr2 O2 1.951(3) . ?
Cr2 O4 1.955(3) . ?
Cr2 O5 1.951(3) . ?
Cr2 O7 1.959(3) . ?
Cr3 F2 1.9038(19) . ?
Cr3 F3 1.9060(19) . ?
Cr3 O6 1.955(3) . ?
Cr3 O8 1.955(3) . ?
Cr3 O9 1.947(3) . ?
Cr3 O11 1.951(3) . ?
Cr4 F3 1.9167(19) . ?
Cr4 F4 1.915(2) . ?
Cr4 O10 1.946(3) . ?
Cr4 O12 1.955(3) . ?
Cr4 O13 1.942(3) . ?
Cr4 O15 1.945(3) . ?
Cr5 F4 1.9204(19) . ?
Cr5 F5 1.9093(19) . ?
Cr5 O14 1.946(3) . ?
Cr5 O16 1.946(2) . ?
Cr5 O17 1.959(3) . ?
Cr5 O19 1.961(2) . ?
Cr6 F5 1.9029(19) . ?
Cr6 F6 1.9048(19) . ?
Cr6 O18 1.954(3) . ?
Cr6 O20 1.954(3) . ?
Cr6 O21 1.948(3) . ?
Cr6 O23 1.965(2) . ?
Cr7 F6 1.9093(19) . ?
Cr7 F7 1.8970(18) . ?
Cr7 O22 1.954(2) . ?
Cr7 O24 1.948(2) . ?
Cr7 O25 1.957(3) . ?
Cr7 O27 1.951(2) . ?
Cr8 F7 1.9079(18) . ?
Cr8 F8 1.9167(19) . ?
Cr8 O26 1.950(3) . ?
Cr8 O28 1.956(3) . ?
Cr8 O29 1.949(2) . ?
Cr8 O31 1.957(2) . ?
O1 C1 1.247(4) . ?
O2 C1 1.247(4) . ?
O3 C9 1.250(4) . ?
O4 C9 1.256(4) . ?
O5 C17 1.236(5) . ?
O6 C17 1.226(5) . ?
O7 C25 1.244(5) . ?
O8 C25 1.244(5) . ?
O9 C33 1.237(5) . ?
O10 C33 1.221(5) . ?
O11 C41 1.246(5) . ?
O12 C41 1.244(5) . ?
O13 C49 1.245(5) . ?
O14 C49 1.245(5) . ?
O15 C57 1.247(4) . ?
O16 C57 1.249(4) . ?
O17 C62 1.244(5) . ?
O18 C62 1.252(4) . ?
O19 C70 1.247(4) . ?
O20 C70 1.256(4) . ?
O21 C78 1.249(4) . ?
O22 C78 1.253(4) . ?
O23 C83 1.258(4) . ?
O24 C83 1.258(4) . ?
O25 C88 1.253(4) . ?
O26 C88 1.251(5) . ?
O27 C96 1.246(6) . ?
O28 C96 1.246(6) . ?
O29 C105 1.253(4) . ?
O30 C105 1.252(4) . ?
O31 C110 1.251(4) . ?
O32 C110 1.246(4) . ?
C1 C2 1.534(3) . ?
C2 C3 1.534(3) . ?
C2 C5 1.539(3) . ?
C2 C7 1.536(3) . ?
C2 C4 1.536(3) . ?
C2 C6 1.533(3) . ?
C2 C8 1.536(3) . ?
C9 C10 1.521(3) . ?
C10 C11 1.519(3) . ?
C10 C13 1.521(3) . ?
C10 C15 1.521(3) . ?
C10 C12 1.521(3) . ?
C10 C14 1.520(3) . ?
C10 C16 1.521(3) . ?
C17 C18 1.527(6) . ?
C18 C19 1.482(10) . ?
C18 C21 1.527(11) . ?
C18 C23 1.578(11) . ?
C18 C20 1.66(2) . ?
C18 C22 1.38(2) . ?
C18 C24 1.51(2) . ?
C25 C26 1.517(3) . ?
C26 C27 1.515(4) . ?
C26 C29 1.518(4) . ?
C26 C31 1.517(4) . ?
C26 C28 1.516(4) . ?
C26 C30 1.515(4) . ?
C26 C32 1.517(4) . ?
C33 C34 1.526(3) . ?
C34 C35 1.526(3) . ?
C34 C37 1.526(3) . ?
C34 C39 1.525(3) . ?
C34 C36 1.525(3) . ?
C34 C38 1.525(3) . ?
C34 C40 1.525(3) . ?
C41 C42 1.513(4) . ?
C42 C44 1.512(4) . ?
C42 C46 1.513(4) . ?
C42 C48 1.516(4) . ?
C42 C43 1.514(4) . ?
C42 C45 1.515(4) . ?
C42 C47 1.512(4) . ?
C49 C50 1.528(3) . ?
C50 C52 1.531(3) . ?
C50 C54 1.526(3) . ?
C50 C56 1.527(3) . ?
C50 C51 1.526(3) . ?
C50 C53 1.529(3) . ?
C50 C55 1.529(3) . ?
C57 C58 1.524(5) . ?
C58 C59 1.520(8) . ?
C58 C60 1.529(7) . ?
C58 C61 1.532(8) . ?
C62 C63 1.522(3) . ?
C63 C64 1.522(3) . ?
C63 C66 1.523(3) . ?
C63 C68 1.521(3) . ?
C63 C65 1.523(3) . ?
C63 C67 1.522(3) . ?
C63 C69 1.522(3) . ?
C70 C71 1.521(3) . ?
C71 C72 1.521(3) . ?
C71 C74 1.520(3) . ?
C71 C76 1.523(3) . ?
C71 C73 1.522(3) . ?
C71 C75 1.522(3) . ?
C71 C77 1.517(3) . ?
C78 C79 1.529(5) . ?
C79 C80 1.515(7) . ?
C79 C81 1.522(8) . ?
C79 C82 1.527(7) . ?
C83 C84 1.512(5) . ?
C84 C85 1.498(8) . ?
C84 C86 1.513(7) . ?
C84 C87 1.530(8) . ?
C88 C89 1.524(3) . ?
C89 C90 1.525(4) . ?
C89 C92 1.523(4) . ?
C89 C94 1.524(4) . ?
C89 C91 1.523(4) . ?
C89 C93 1.524(4) . ?
C89 C95 1.523(4) . ?
C96 C97 1.535(5) . ?
C96 C98 1.553(8) . ?
C105 C106 1.521(5) . ?
C106 C107 1.531(6) . ?
C106 C108 1.512(6) . ?
C106 C109 1.519(6) . ?
C110 C111 1.532(5) . ?
C111 C112 1.512(6) . ?
C111 C113 1.534(6) . ?
C111 C114 1.524(7) . ?
C97 C102 1.536(5) . ?
C97 C103 1.535(5) . ?
C97 C104 1.536(5) . ?
C98 C99 1.553(8) . ?
C98 C100 1.554(8) . ?
C98 C101 1.553(8) . ?
I1 I2 2.593(5) . ?
I3 I4 2.592(5) . ?
I5 I6 2.592(5) . ?

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 90.82(8) . . ?
F1 Cr1 O1 92.75(9) . . ?
F1 Cr1 O3 90.27(9) . . ?
F1 Cr1 O30 177.33(10) . . ?
F1 Cr1 O32 85.14(9) . . ?
F8 Cr1 O1 175.65(10) . . ?
F8 Cr1 O3 90.16(10) . . ?
F8 Cr1 O30 90.01(9) . . ?
F8 Cr1 O32 90.02(9) . . ?
O1 Cr1 O3 92.30(11) . . ?
O1 Cr1 O30 86.53(10) . . ?
O1 Cr1 O32 87.82(11) . . ?
O3 Cr1 O32 175.41(10) . . ?
O30 Cr1 O3 87.19(11) . . ?
O30 Cr1 O32 97.40(10) . . ?
F1 Cr2 F2 89.12(8) . . ?
F1 Cr2 O2 92.07(10) . . ?
F1 Cr2 O4 90.64(10) . . ?
F1 Cr2 O5 178.46(11) . . ?
F1 Cr2 O7 90.74(11) . . ?
F2 Cr2 O2 178.35(11) . . ?
F2 Cr2 O4 89.28(10) . . ?
F2 Cr2 O5 91.97(10) . . ?
F2 Cr2 O7 91.84(10) . . ?
O2 Cr2 O4 91.84(13) . . ?
O2 Cr2 O5 86.86(12) . . ?
O2 Cr2 O7 87.01(14) . . ?
O4 Cr2 O7 178.24(13) . . ?
O5 Cr2 O4 88.28(13) . . ?
O5 Cr2 O7 90.32(14) . . ?
F2 Cr3 F3 90.40(8) . . ?
F2 Cr3 O6 90.99(10) . . ?
F2 Cr3 O8 92.26(10) . . ?
F2 Cr3 O9 176.62(11) . . ?
F2 Cr3 O11 89.84(11) . . ?
F3 Cr3 O6 178.24(11) . . ?
F3 Cr3 O8 90.58(11) . . ?
F3 Cr3 O9 92.93(11) . . ?
F3 Cr3 O11 90.76(10) . . ?
O6 Cr3 O8 90.46(15) . . ?
O9 Cr3 O6 85.70(13) . . ?
O9 Cr3 O8 87.11(14) . . ?
O9 Cr3 O11 90.71(15) . . ?
O11 Cr3 O6 88.16(14) . . ?
O11 Cr3 O8 177.51(13) . . ?
F3 Cr4 O10 92.30(10) . . ?
F3 Cr4 O12 90.37(10) . . ?
F3 Cr4 O13 176.61(11) . . ?
F3 Cr4 O15 87.36(10) . . ?
F4 Cr4 F3 91.89(8) . . ?
F4 Cr4 O10 175.66(11) . . ?
F4 Cr4 O12 89.91(11) . . ?
F4 Cr4 O13 90.63(11) . . ?
F4 Cr4 O15 90.59(10) . . ?
O10 Cr4 O12 91.20(14) . . ?
O13 Cr4 O10 85.23(13) . . ?
O13 Cr4 O12 87.37(13) . . ?
O13 Cr4 O15 94.88(13) . . ?
O15 Cr4 O10 88.47(13) . . ?
O15 Cr4 O12 177.70(12) . . ?
F4 Cr5 O14 92.09(10) . . ?
F4 Cr5 O16 90.25(10) . . ?
F4 Cr5 O17 177.95(10) . . ?
F4 Cr5 O19 90.34(10) . . ?
F5 Cr5 F4 89.81(8) . . ?
F5 Cr5 O14 177.28(10) . . ?
F5 Cr5 O16 87.58(10) . . ?
F5 Cr5 O17 91.91(10) . . ?
F5 Cr5 O19 91.19(9) . . ?
O14 Cr5 O16 94.35(12) . . ?
O14 Cr5 O17 86.22(12) . . ?
O14 Cr5 O19 86.86(11) . . ?
O16 Cr5 O17 88.72(11) . . ?
O16 Cr5 O19 178.63(12) . . ?
O17 Cr5 O19 90.73(12) . . ?
F5 Cr6 F6 89.85(8) . . ?
F5 Cr6 O18 93.17(10) . . ?
F5 Cr6 O20 91.57(10) . . ?
F5 Cr6 O21 179.65(11) . . ?
F5 Cr6 O23 89.15(10) . . ?
F6 Cr6 O18 176.98(10) . . ?
F6 Cr6 O20 90.22(10) . . ?
F6 Cr6 O21 89.97(10) . . ?
F6 Cr6 O23 92.53(9) . . ?
O18 Cr6 O23 87.67(11) . . ?
O20 Cr6 O18 89.53(12) . . ?
O20 Cr6 O23 177.15(11) . . ?
O21 Cr6 O18 87.01(11) . . ?
O21 Cr6 O20 88.13(12) . . ?
O21 Cr6 O23 91.16(11) . . ?
F6 Cr7 O22 92.28(10) . . ?
F6 Cr7 O24 90.95(10) . . ?
F6 Cr7 O25 178.45(10) . . ?
F6 Cr7 O27 89.30(10) . . ?
F7 Cr7 F6 89.07(8) . . ?
F7 Cr7 O22 177.90(10) . . ?
F7 Cr7 O24 90.61(9) . . ?
F7 Cr7 O25 91.80(10) . . ?
F7 Cr7 O27 91.06(9) . . ?
O22 Cr7 O25 86.89(11) . . ?
O24 Cr7 O22 90.97(11) . . ?
O24 Cr7 O25 87.75(11) . . ?
O24 Cr7 O27 178.31(11) . . ?
O27 Cr7 O22 87.35(11) . . ?
O27 Cr7 O25 91.97(12) . . ?
F7 Cr8 F8 89.30(8) . . ?
F7 Cr8 O26 93.63(9) . . ?
F7 Cr8 O28 90.39(10) . . ?
F7 Cr8 O29 177.89(10) . . ?
F7 Cr8 O31 85.22(9) . . ?
F8 Cr8 O26 176.29(10) . . ?
F8 Cr8 O28 90.88(10) . . ?
F8 Cr8 O29 90.48(9) . . ?
F8 Cr8 O31 90.64(9) . . ?
O26 Cr8 O28 91.37(12) . . ?
O26 Cr8 O31 87.34(11) . . ?
O28 Cr8 O31 175.33(11) . . ?
O29 Cr8 O26 86.68(11) . . ?
O29 Cr8 O28 87.51(11) . . ?
O29 Cr8 O31 96.89(11) . . ?
Cr2 F1 Cr1 125.13(10) . . ?
Cr3 F2 Cr2 124.52(10) . . ?
Cr3 F3 Cr4 124.25(10) . . ?
Cr4 F4 Cr5 124.27(10) . . ?
Cr6 F5 Cr5 124.16(9) . . ?
Cr6 F6 Cr7 123.43(10) . . ?
Cr7 F7 Cr8 123.85(9) . . ?
Cr1 F8 Cr8 124.90(10) . . ?
C1 O1 Cr1 134.5(2) . . ?
C1 O2 Cr2 133.5(2) . . ?
C9 O3 Cr1 133.0(2) . . ?
C9 O4 Cr2 134.9(2) . . ?
C17 O5 Cr2 134.5(3) . . ?
C17 O6 Cr3 134.5(3) . . ?
C25 O7 Cr2 133.7(2) . . ?
C25 O8 Cr3 135.2(2) . . ?
C33 O9 Cr3 133.7(3) . . ?
C33 O10 Cr4 136.1(2) . . ?
C41 O11 Cr3 135.1(2) . . ?
C41 O12 Cr4 133.7(3) . . ?
C49 O13 Cr4 134.2(2) . . ?
C49 O14 Cr5 133.2(2) . . ?
C57 O15 Cr4 133.5(2) . . ?
C57 O16 Cr5 132.7(2) . . ?
C62 O17 Cr5 131.0(2) . . ?
C62 O18 Cr6 135.0(2) . . ?
C70 O19 Cr5 136.1(2) . . ?
C70 O20 Cr6 130.3(2) . . ?
C78 O21 Cr6 129.3(2) . . ?
C78 O22 Cr7 133.5(2) . . ?
C83 O23 Cr6 135.0(2) . . ?
C83 O24 Cr7 129.0(2) . . ?
C88 O25 Cr7 130.8(2) . . ?
C88 O26 Cr8 134.0(2) . . ?
C96 O27 Cr7 134.8(3) . . ?
C96 O28 Cr8 129.2(3) . . ?
C105 O29 Cr8 133.1(2) . . ?
C105 O30 Cr1 134.3(2) . . ?
C110 O31 Cr8 130.2(2) . . ?
C110 O32 Cr1 130.8(2) . . ?
O1 C1 C2 116.2(3) . . ?
O2 C1 O1 126.2(3) . . ?
O2 C1 C2 117.5(3) . . ?
C1 C2 C5 102.8(4) . . ?
C1 C2 C7 111.9(4) . . ?
C1 C2 C4 105.2(6) . . ?
C1 C2 C8 102.3(6) . . ?
C3 C2 C1 111.9(4) . . ?
C3 C2 C5 110.2(2) . . ?
C3 C2 C7 110.5(2) . . ?
C7 C2 C5 109.4(2) . . ?
C6 C2 C1 117.7(7) . . ?
C6 C2 C4 110.5(3) . . ?
C6 C2 C8 110.6(3) . . ?
C8 C2 C4 110.0(3) . . ?
O3 C9 O4 125.9(3) . . ?
O3 C9 C10 116.1(3) . . ?
O4 C9 C10 118.0(3) . . ?
C9 C10 C15 107.2(4) . . ?
C11 C10 C9 112.6(4) . . ?
C11 C10 C13 109.2(3) . . ?
C11 C10 C15 109.3(3) . . ?
C13 C10 C9 109.6(4) . . ?
C13 C10 C15 108.8(3) . . ?
C12 C10 C9 97.8(8) . . ?
C14 C10 C9 119.6(8) . . ?
C14 C10 C12 109.0(3) . . ?
C14 C10 C16 109.2(3) . . ?
C16 C10 C9 111.4(8) . . ?
C16 C10 C12 109.0(3) . . ?
O5 C17 C18 117.2(4) . . ?
O6 C17 O5 125.9(3) . . ?
O6 C17 C18 116.9(4) . . ?
C17 C18 C21 111.2(5) . . ?
C17 C18 C23 103.5(5) . . ?
C17 C18 C20 101.1(7) . . ?
C19 C18 C17 112.2(5) . . ?
C19 C18 C21 112.3(7) . . ?
C19 C18 C23 111.3(7) . . ?
C21 C18 C23 105.9(7) . . ?
C22 C18 C17 116.0(8) . . ?
C22 C18 C20 109.3(13) . . ?
C22 C18 C24 117.7(13) . . ?
C24 C18 C17 111.6(8) . . ?
C24 C18 C20 98.0(12) . . ?
O7 C25 O8 125.1(3) . . ?
O7 C25 C26 117.8(4) . . ?
O8 C25 C26 117.0(4) . . ?
C25 C26 C29 109.4(5) . . ?
C27 C26 C25 110.1(5) . . ?
C27 C26 C29 109.3(3) . . ?
C27 C26 C31 109.5(3) . . ?
C31 C26 C25 109.5(5) . . ?
C31 C26 C29 109.0(3) . . ?
C28 C26 C25 108.5(4) . . ?
C28 C26 C32 109.1(3) . . ?
C30 C26 C25 109.2(5) . . ?
C30 C26 C28 109.5(3) . . ?
C30 C26 C32 109.5(3) . . ?
C32 C26 C25 111.0(5) . . ?
O9 C33 C34 116.8(4) . . ?
O10 C33 O9 125.7(3) . . ?
O10 C33 C34 117.4(3) . . ?
C33 C34 C35 104.0(6) . . ?
C33 C34 C40 106.1(4) . . ?
C37 C34 C33 105.7(6) . . ?
C37 C34 C35 110.6(3) . . ?
C39 C34 C33 114.9(6) . . ?
C39 C34 C35 110.7(3) . . ?
C39 C34 C37 110.7(3) . . ?
C36 C34 C33 112.3(5) . . ?
C36 C34 C38 110.8(3) . . ?
C36 C34 C40 110.7(3) . . ?
C38 C34 C33 106.2(5) . . ?
C38 C34 C40 110.6(3) . . ?
O11 C41 C42 115.9(4) . . ?
O12 C41 O11 125.7(3) . . ?
O12 C41 C42 118.4(4) . . ?
C41 C42 C46 109.8(4) . . ?
C41 C42 C48 107.3(5) . . ?
C41 C42 C43 110.0(6) . . ?
C41 C42 C45 98.4(6) . . ?
C44 C42 C41 113.3(5) . . ?
C44 C42 C46 109.4(3) . . ?
C44 C42 C48 108.6(3) . . ?
C46 C42 C48 108.3(3) . . ?
C43 C42 C45 108.5(3) . . ?
C47 C42 C41 121.1(7) . . ?
C47 C42 C43 109.1(3) . . ?
C47 C42 C45 108.8(3) . . ?
O13 C49 C50 117.2(3) . . ?
O14 C49 O13 125.6(3) . . ?
O14 C49 C50 117.2(3) . . ?
C49 C50 C52 109.4(4) . . ?
C49 C50 C53 108.5(5) . . ?
C49 C50 C55 102.4(5) . . ?
C54 C50 C49 111.5(4) . . ?
C54 C50 C52 109.9(2) . . ?
C54 C50 C56 110.7(2) . . ?
C56 C50 C49 105.6(4) . . ?
C56 C50 C52 109.6(2) . . ?
C51 C50 C49 115.6(5) . . ?
C51 C50 C53 110.2(3) . . ?
C51 C50 C55 110.2(3) . . ?
C53 C50 C55 109.5(3) . . ?
O15 C57 O16 125.7(3) . . ?
O15 C57 C58 117.0(4) . . ?
O16 C57 C58 117.2(4) . . ?
C57 C58 C60 103.4(4) . . ?
C57 C58 C61 110.5(4) . . ?
C59 C58 C57 110.8(4) . . ?
C59 C58 C60 111.6(5) . . ?
C59 C58 C61 110.1(5) . . ?
C60 C58 C61 110.4(5) . . ?
O17 C62 O18 125.9(3) . . ?
O17 C62 C63 118.3(3) . . ?
O18 C62 C63 115.8(3) . . ?
C62 C63 C66 107.7(4) . . ?
C62 C63 C65 110.9(8) . . ?
C62 C63 C69 106.0(8) . . ?
C64 C63 C62 106.9(4) . . ?
C64 C63 C66 110.1(2) . . ?
C68 C63 C62 111.5(4) . . ?
C68 C63 C64 110.5(2) . . ?
C68 C63 C66 110.1(2) . . ?
C67 C63 C62 109.1(8) . . ?
C67 C63 C65 110.3(3) . . ?
C67 C63 C69 110.3(3) . . ?
C69 C63 C65 110.2(3) . . ?
O19 C70 O20 125.9(3) . . ?
O19 C70 C71 115.8(3) . . ?
O20 C70 C71 118.2(3) . . ?
C70 C71 C76 102.4(6) . . ?
C70 C71 C73 106.7(4) . . ?
C70 C71 C75 107.8(4) . . ?
C72 C71 C70 107.8(6) . . ?
C72 C71 C76 109.1(3) . . ?
C74 C71 C70 118.2(7) . . ?
C74 C71 C72 109.6(3) . . ?
C74 C71 C76 109.3(3) . . ?
C75 C71 C73 108.9(2) . . ?
C77 C71 C70 113.6(4) . . ?
C77 C71 C73 109.9(2) . . ?
C77 C71 C75 109.8(2) . . ?
O21 C78 O22 125.9(3) . . ?
O21 C78 C79 116.0(3) . . ?
O22 C78 C79 118.1(3) . . ?
C80 C79 C78 110.6(4) . . ?
C80 C79 C81 111.3(5) . . ?
C80 C79 C82 111.0(5) . . ?
C81 C79 C78 106.8(4) . . ?
C81 C79 C82 109.6(5) . . ?
C82 C79 C78 107.3(4) . . ?
O23 C83 O24 124.9(3) . . ?
O23 C83 C84 117.9(3) . . ?
O24 C83 C84 117.1(3) . . ?
C83 C84 C86 111.8(4) . . ?
C83 C84 C87 106.3(4) . . ?
C85 C84 C83 110.0(4) . . ?
C85 C84 C86 110.6(5) . . ?
C85 C84 C87 109.0(5) . . ?
C86 C84 C87 109.1(4) . . ?
O25 C88 C89 116.8(3) . . ?
O26 C88 O25 125.7(3) . . ?
O26 C88 C89 117.5(3) . . ?
C88 C89 C90 105.4(4) . . ?
C88 C89 C94 110.7(4) . . ?
C88 C89 C93 100.5(7) . . ?
C92 C89 C88 111.0(4) . . ?
C92 C89 C90 109.8(3) . . ?
C92 C89 C94 110.2(3) . . ?
C94 C89 C90 109.7(3) . . ?
C91 C89 C88 112.6(7) . . ?
C91 C89 C93 109.9(3) . . ?
C91 C89 C95 110.1(3) . . ?
C95 C89 C88 113.2(6) . . ?
C95 C89 C93 110.0(3) . . ?
O27 C96 O28 127.0(4) . . ?
O27 C96 C97 119.9(4) . . ?
O27 C96 C98 109.6(5) . . ?
O28 C96 C97 113.1(4) . . ?
O28 C96 C98 123.4(5) . . ?
O29 C105 C106 117.0(3) . . ?
O30 C105 O29 125.1(3) . . ?
O30 C105 C106 117.8(3) . . ?
C105 C106 C107 104.4(3) . . ?
C108 C106 C105 111.7(3) . . ?
C108 C106 C107 111.0(4) . . ?
C108 C106 C109 109.6(4) . . ?
C109 C106 C105 111.0(3) . . ?
C109 C106 C107 109.0(4) . . ?
O31 C110 C111 117.1(3) . . ?
O32 C110 O31 125.0(3) . . ?
O32 C110 C111 117.8(3) . . ?
C110 C111 C113 103.9(3) . . ?
C112 C111 C110 111.2(4) . . ?
C112 C111 C113 110.1(4) . . ?
C112 C111 C114 110.9(4) . . ?
C114 C111 C110 111.3(4) . . ?
C114 C111 C113 109.2(4) . . ?
C96 C97 C102 105.1(6) . . ?
C96 C97 C103 111.4(5) . . ?
C96 C97 C104 110.5(6) . . ?
C103 C97 C102 109.9(3) . . ?
C103 C97 C104 110.0(3) . . ?
C104 C97 C102 109.8(3) . . ?
C96 C98 C99 111.6(9) . . ?
C96 C98 C100 103.9(8) . . ?
C96 C98 C101 109.9(8) . . ?
C99 C98 C100 110.4(5) . . ?
C99 C98 C101 110.4(5) . . ?
C101 C98 C100 110.5(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 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.401
####################################################################### 
# 
# 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_lrepw157_2_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859943'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_lrepw157_2_200_00   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        182 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
# end Validation Reply Form
_audit_creation_date             2018-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.15(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.29 O32'
_chemical_formula_weight         2223.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144I
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'
I I -0.4742 1.8119 '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                   34.7020(10)
_cell_length_b                   16.5610(5)
_cell_length_c                   44.493(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.207(4)
_cell_angle_gamma                90
_cell_volume                     23838.8(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18423
_cell_measurement_temperature    199.70(10)
_cell_measurement_theta_max      27.6420
_cell_measurement_theta_min      1.5710
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57087
_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    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9276
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       42
_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       -53
_diffrn_reflns_number            68594
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.557
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.70(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -36.00   1.00    6.00    --   19.70  43.00-103.00   33
  2  ω    -66.00  78.00   1.00    6.00    --   19.70  60.00   0.00  144
  3  ω     82.00 108.00   1.00    6.00    --   19.70  60.00   0.00   26
  4  ω     -3.00  23.00   1.00    6.00    --   19.70  60.00 -90.00   26
  5  ω     76.00 102.00   1.00    6.00    --   19.70  60.00 -90.00   26
  6  ω     -7.00  88.00   1.00    6.00    --   19.70  43.00-103.00   95
;
_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      0.0087263000
_diffrn_orient_matrix_UB_12      -0.0274783000
_diffrn_orient_matrix_UB_13      -0.0079913000
_diffrn_orient_matrix_UB_21      0.0196532000
_diffrn_orient_matrix_UB_22      0.0050583000
_diffrn_orient_matrix_UB_23      0.0123692000
_diffrn_orient_matrix_UB_31      -0.0043443000
_diffrn_orient_matrix_UB_32      -0.0324437000
_diffrn_orient_matrix_UB_33      0.0086754000
_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                16199
_reflns_number_total             24213
_reflns_odcompleteness_completeness 84.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.10
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1555
_refine_ls_number_reflns         24213
_refine_ls_number_restraints     1587
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+118.6622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1641
_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 and SIMU commands. I2 molecule is described as disordered over 3 positions. The atomic displacement parameters (adp) of I were modelled usig SIMU restrain command.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 I4-I3 \\sim I2-I1 \\sim I6-I5
 with sigma of 0.02
 C13-C12 \\sim C13-C11 \\sim C12-C11
 with sigma of 0.004
 C10-C9 \\sim C10-C13 \\sim C10-C12 \\sim C10-C11
 with sigma of 0.002
 C17-C15 \\sim C17-C16 \\sim C15-C16
 with sigma of 0.004
 C14-C9 \\sim C14-C17 \\sim C14-C15 \\sim C14-C16
 with sigma of 0.002
 C106-C102 \\sim C106-C104 \\sim C102-C104 \\sim C105-C107 \\sim C105-C103
\\sim C107-C103
 with sigma of 0.004
 C101-C100 \\sim C101-C106 \\sim C101-C102 \\sim C101-C104 \\sim C101-C105
\\sim C101-C107 \\sim C101-
 C103
 with sigma of 0.002
 C51-C49 \\sim C51-C53 \\sim C49-C53 \\sim C54-C50 \\sim C54-C52 \\sim C50-C52
 with sigma of 0.004
 C48-C47 \\sim C48-C51 \\sim C48-C49 \\sim C48-C53 \\sim C48-C54 \\sim C48-C50
\\sim C48-C52
 with sigma of 0.002
 C67-C65 \\sim C67-C69 \\sim C65-C69 \\sim C70-C66 \\sim C70-C68 \\sim C66-C68
 with sigma of 0.004
 C64-C63 \\sim C64-C67 \\sim C64-C65 \\sim C64-C69 \\sim C64-C70 \\sim C64-C66
\\sim C64-C68
 with sigma of 0.002
 C85-C83 \\sim C85-C81 \\sim C83-C81 \\sim C82-C84 \\sim C82-C86 \\sim C84-C86
 with sigma of 0.004
 C80-C79 \\sim C80-C85 \\sim C80-C83 \\sim C80-C81 \\sim C80-C82 \\sim C80-C84
\\sim C80-C86
 with sigma of 0.002
 C91-C89 \\sim C91-C93 \\sim C89-C93 \\sim C92-C94 \\sim C92-C90 \\sim C94-C90
 with sigma of 0.004
 C88-C87 \\sim C88-C91 \\sim C88-C89 \\sim C88-C93 \\sim C88-C92 \\sim C88-C94
\\sim C88-C90
 with sigma of 0.002
 C27-C25 \\sim C27-C29 \\sim C25-C29 \\sim C26-C30 \\sim C26-C28 \\sim C30-C28
 with sigma of 0.004
 C24-C23 \\sim C24-C27 \\sim C24-C25 \\sim C24-C29 \\sim C24-C26 \\sim C24-C30
\\sim C24-C28
 with sigma of 0.002
 C61-C57 \\sim C61-C59 \\sim C57-C59 \\sim C62-C58 \\sim C62-C60 \\sim C58-C60
 with sigma of 0.004
 C56-C55 \\sim C56-C61 \\sim C56-C57 \\sim C56-C59 \\sim C56-C62 \\sim C56-C58
\\sim C56-C60
 with sigma of 0.002
 C33-C35 \\sim C33-C37 \\sim C35-C37 \\sim C38-C36 \\sim C38-C34 \\sim C36-C34
 with sigma of 0.004
 C32-C31 \\sim C32-C33 \\sim C32-C35 \\sim C32-C37 \\sim C32-C38 \\sim C32-C36
\\sim C32-C34
 with sigma of 0.002
 C78-C74 \\sim C78-C76 \\sim C74-C76 \\sim C75-C77 \\sim C75-C73 \\sim C77-C73
 with sigma of 0.006
 C72-C71 \\sim C72-C78 \\sim C72-C74 \\sim C72-C76 \\sim C72-C75 \\sim C72-C77
\\sim C72-C73
 with sigma of 0.003
 C7-C3 \\sim C7-C5 \\sim C3-C5 \\sim C8-C4 \\sim C8-C6 \\sim C4-C6
 with sigma of 0.004
 C2-C1 \\sim C2-C7 \\sim C2-C3 \\sim C2-C5 \\sim C2-C8 \\sim C2-C4 \\sim C2-C6
 with sigma of 0.002
 C45-C43 \\sim C45-C41 \\sim C43-C41 \\sim C46-C42 \\sim C46-C44 \\sim C42-C44
 with sigma of 0.004
 C40-C39 \\sim C40-C45 \\sim C40-C43 \\sim C40-C41 \\sim C40-C46 \\sim C40-C42
\\sim C40-C44
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
I1 \\sim I2 \\sim I3 \\sim I4 \\sim I5 \\sim I6: within 2A with sigma of 0.004
and sigma for terminal atoms of 0.008
C96 \\sim C97 \\sim C98 \\sim C99: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C32 \\sim C33 \\sim C35 \\sim C37 \\sim C34 \\sim C36 \\sim C38: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C11 \\sim C15 \\sim C13 \\sim C17 \\sim C12 \\sim C16 \\sim C14 \\sim C10:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C67 \\sim C68 \\sim C64 \\sim C66 \\sim C65 \\sim C70 \\sim C69: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C84 \\sim C85 \\sim C81 \\sim C86 \\sim C82 \\sim C83 \\sim C80: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C76 \\sim C75 \\sim C77 \\sim C78 \\sim C73 \\sim C74 \\sim C72: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C3 \\sim C8 \\sim C7 \\sim C6 \\sim C5 \\sim C4 \\sim C2: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C48 \\sim C53 \\sim C54: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C93 \\sim C92 \\sim C91 \\sim C90 \\sim C89 \\sim C94 \\sim C88: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C45 \\sim C46 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C40: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C9, C10, C11, C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C101, C102, C104, C106, C103, C105, C107
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C48, C49, C51, C53, C50, C52, C54
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C64, C65, C67, C69, C66, C68, C70
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C80, C81, C83, C85, C82, C84, C86
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C88, C89, C91, C93, C90, C92, C94
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C24, C25, C27, C29, C26, C28, C30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C56, C57, C59, C61, C58, C60, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C96
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C32, C33, C35, C37, C34, C36, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C72, C74, C76, C78, C73, C75, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C40, C41, C43, C45, C42, C44, C46
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=FVAR(3)
 Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(4)
 Sof(C10)=Sof(C11)=Sof(H11S)=Sof(H11T)=Sof(H11U)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(4)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(5)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(5)
 Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C105)=Sof(H10M)=Sof(H10N)=
 Sof(H10O)=Sof(C107)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=1-FVAR(6)
 Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C104)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C106)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(6)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(7)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(7)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(8)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(8)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=1-FVAR(9)
 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(9)
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=1-FVAR(10)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(10)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(11)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(12)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(12)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=1-FVAR(13)
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(13)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(14)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(14)
 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(15)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(15)
6.a Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C115(H11J,H11K,H11L), C116(H11M,
 H11N,H11O), C117(H11P,H11Q,H11R), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,
 H7C), C11(H11S,H11T,H11U), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C53(H53A,
 H53B,H53C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C),
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C74(H74A,H74B,
 H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C85(H85A,H85B,H85C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C),
 C93(H93A,H93B,H93C), C102(H10A,H10B,H10C), C104(H10D,H10E,H10F), C106(H10G,
 H10H,H10I), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C58(H58A,
 H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C),
 C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C75(H75A,H75B,
 H75C), C77(H77A,H77B,H77C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C86(H86A,
 H86B,H86C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C103(H10J,H10K,H10L), C105(H10M,H10N,H10O), C107(H10P,H10Q,H10R)
;
_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 0.65939(2) 0.48526(4) 0.64215(2) 0.02691(15) Uani 1 1 d . . . . .
Cr2 Cr 0.69762(2) 0.61822(4) 0.60316(2) 0.02831(15) Uani 1 1 d . . . . .
Cr3 Cr 0.68841(2) 0.81861(4) 0.59065(2) 0.03011(16) Uani 1 1 d . . . . .
Cr4 Cr 0.61239(2) 0.95114(4) 0.58509(2) 0.02889(16) Uani 1 1 d . . . . .
Cr5 Cr 0.53029(2) 0.94764(4) 0.60920(2) 0.03284(16) Uani 1 1 d . . . . .
Cr6 Cr 0.48121(2) 0.80822(4) 0.63787(2) 0.03455(17) Uani 1 1 d . . . . .
Cr7 Cr 0.49825(2) 0.61224(4) 0.65919(2) 0.03293(17) Uani 1 1 d . . . . .
Cr8 Cr 0.57482(2) 0.48096(4) 0.66351(2) 0.02587(15) Uani 1 1 d . . . . .
F1 F 0.65386(6) 0.57620(13) 0.61454(5) 0.0283(5) Uani 1 1 d . . . . .
F2 F 0.68455(7) 0.72386(13) 0.61381(5) 0.0301(5) Uani 1 1 d . . . . .
F3 F 0.63246(6) 0.84416(13) 0.58411(5) 0.0288(5) Uani 1 1 d . . . . .
F4 F 0.58479(7) 0.91524(13) 0.61303(5) 0.0301(5) Uani 1 1 d . . . . .
F5 F 0.51451(7) 0.83898(13) 0.61384(5) 0.0292(5) Uani 1 1 d . . . . .
F6 F 0.51683(7) 0.71903(13) 0.65587(5) 0.0305(5) Uani 1 1 d . . . . .
F7 F 0.54004(6) 0.57135(13) 0.64515(5) 0.0298(5) Uani 1 1 d . . . . .
F8 F 0.62113(6) 0.53461(13) 0.65870(5) 0.0282(5) Uani 1 1 d . . . . .
O1 O 0.69685(9) 0.42853(18) 0.62560(8) 0.0417(8) Uani 1 1 d . . . . .
O2 O 0.71086(10) 0.51119(18) 0.59120(8) 0.0408(7) Uani 1 1 d . . . . .
O3 O 0.70583(9) 0.5375(2) 0.67578(7) 0.0425(8) Uani 1 1 d . . . . .
O4 O 0.73657(8) 0.60597(18) 0.64745(7) 0.0374(7) Uani 1 1 d . . . . .
O5 O 0.74398(9) 0.65821(18) 0.59247(7) 0.0385(7) Uani 1 1 d . . . . .
O6 O 0.74584(9) 0.79246(19) 0.59768(8) 0.0425(8) Uani 1 1 d . . . . .
O7 O 0.66014(9) 0.63159(18) 0.55857(7) 0.0369(7) Uani 1 1 d . . . . .
O8 O 0.66909(9) 0.76137(18) 0.54917(7) 0.0356(7) Uani 1 1 d . . . . .
O9 O 0.69547(9) 0.91409(19) 0.56737(8) 0.0422(8) Uani 1 1 d . . . . .
O10 O 0.63919(10) 0.99070(18) 0.55601(8) 0.0423(8) Uani 1 1 d . . . . .
O11 O 0.70816(9) 0.87982(19) 0.63086(7) 0.0403(8) Uani 1 1 d . . . . .
O12 O 0.66171(9) 0.97839(18) 0.62274(7) 0.0400(8) Uani 1 1 d . . . . .
O13 O 0.59453(10) 1.06202(17) 0.58640(8) 0.0416(8) Uani 1 1 d . . . . .
O14 O 0.54445(12) 1.06001(19) 0.60622(9) 0.0534(9) Uani 1 1 d . . . . .
O15 O 0.56416(9) 0.92203(18) 0.54746(7) 0.0374(7) Uani 1 1 d . . . . .
O16 O 0.51028(9) 0.9285(2) 0.56306(7) 0.0425(8) Uani 1 1 d . . . . .
O17 O 0.47583(11) 0.9891(2) 0.60405(9) 0.0552(9) Uani 1 1 d . . . . .
O18 O 0.44254(11) 0.8966(2) 0.62050(11) 0.0642(11) Uani 1 1 d . . . . .
O19 O 0.54928(11) 0.9628(2) 0.65591(8) 0.0509(9) Uani 1 1 d . . . . .
O20 O 0.51418(12) 0.8754(2) 0.67389(8) 0.0519(9) Uani 1 1 d . . . . .
O21 O 0.44671(12) 0.7806(2) 0.66255(10) 0.0601(10) Uani 1 1 d . . . . .
O22 O 0.45577(10) 0.6517(2) 0.67462(9) 0.0546(9) Uani 1 1 d . . . . .
O23 O 0.44588(10) 0.7435(2) 0.60176(8) 0.0519(9) Uani 1 1 d . . . . .
O24 O 0.45869(9) 0.61485(19) 0.61471(8) 0.0510(9) Uani 1 1 d . . . . .
O25 O 0.47761(10) 0.5038(2) 0.66199(10) 0.0562(10) Uani 1 1 d . . . . .
O26 O 0.52950(9) 0.41898(17) 0.66775(8) 0.0388(7) Uani 1 1 d . . . . .
O27 O 0.53634(10) 0.60825(19) 0.70400(7) 0.0428(8) Uani 1 1 d . . . . .
O28 O 0.58911(9) 0.52798(19) 0.70649(7) 0.0372(7) Uani 1 1 d . . . . .
O29 O 0.61024(8) 0.39001(17) 0.68434(7) 0.0342(7) Uani 1 1 d . . . . .
O30 O 0.66658(9) 0.39442(18) 0.67153(7) 0.0378(7) Uani 1 1 d . . . . .
O31 O 0.55770(8) 0.44156(17) 0.61918(7) 0.0322(7) Uani 1 1 d . . . . .
O32 O 0.61357(8) 0.43951(17) 0.60610(7) 0.0317(6) Uani 1 1 d . . . . .
C1 C 0.71047(13) 0.4437(3) 0.60347(11) 0.0400(11) Uani 1 1 d D . . . .
C2 C 0.72756(17) 0.3725(3) 0.59059(14) 0.0902(16) Uani 1 1 d D U . . .
C9 C 0.73397(14) 0.5807(3) 0.67291(12) 0.0539(14) Uani 1 1 d D U . . .
C18 C 0.76132(13) 0.7255(3) 0.59529(11) 0.0377(10) Uani 1 1 d . . . . .
C19 C 0.80508(15) 0.7285(3) 0.59542(14) 0.0544(14) Uani 1 1 d . . . . .
C20 C 0.83265(17) 0.7676(4) 0.62705(18) 0.088(2) Uani 1 1 d . . . . .
H20A H 0.860566 0.770113 0.627668 0.132 Uiso 1 1 calc R . . . .
H20B H 0.822911 0.821181 0.628468 0.132 Uiso 1 1 calc R . . . .
H20C H 0.831783 0.735953 0.644880 0.132 Uiso 1 1 calc R . . . .
C21 C 0.8051(2) 0.7822(5) 0.5676(2) 0.101(3) Uani 1 1 d . . . . .
H21A H 0.832585 0.784901 0.567193 0.152 Uiso 1 1 calc R . . . .
H21B H 0.786751 0.759969 0.547579 0.152 Uiso 1 1 calc R . . . .
H21C H 0.796047 0.835473 0.570348 0.152 Uiso 1 1 calc R . . . .
C22 C 0.82075(18) 0.6442(4) 0.5922(2) 0.088(2) Uani 1 1 d . . . . .
H22A H 0.848425 0.647755 0.592321 0.132 Uiso 1 1 calc R . . . .
H22B H 0.820562 0.611328 0.609898 0.132 Uiso 1 1 calc R . . . .
H22C H 0.803124 0.620396 0.572279 0.132 Uiso 1 1 calc R . . . .
C23 C 0.65654(13) 0.6912(3) 0.54006(9) 0.0348(10) Uani 1 1 d D . . . .
C24 C 0.63715(11) 0.6751(2) 0.50416(8) 0.0491(12) Uani 1 1 d D U . . .
C31 C 0.67303(14) 0.9731(3) 0.55392(11) 0.0392(11) Uani 1 1 d D . . . .
C32 C 0.68963(13) 1.0267(3) 0.53345(11) 0.0718(13) Uani 1 1 d D U . . .
C39 C 0.69531(13) 0.9448(3) 0.63826(10) 0.0367(10) Uani 1 1 d D . . . .
C40 C 0.72292(12) 0.9894(3) 0.66829(9) 0.0703(14) Uani 1 1 d D U . . .
C47 C 0.57170(15) 1.0951(2) 0.59888(11) 0.0397(11) Uani 1 1 d D . . . .
C48 C 0.57777(13) 1.1851(2) 0.60612(10) 0.0613(12) Uani 1 1 d D U . . .
C55 C 0.52723(13) 0.9089(2) 0.54373(9) 0.0343(10) Uani 1 1 d D . . . .
C56 C 0.50156(11) 0.8602(2) 0.51405(9) 0.0580(13) Uani 1 1 d D U . . .
C63 C 0.44543(14) 0.9635(3) 0.60927(11) 0.0414(11) Uani 1 1 d D . . . .
C64 C 0.40920(14) 1.0214(3) 0.60280(12) 0.0800(15) Uani 1 1 d D U . . .
C71 C 0.53957(15) 0.9317(3) 0.67757(10) 0.0408(11) Uani 1 1 d D . . . .
C72 C 0.55891(17) 0.9651(4) 0.71140(11) 0.0928(17) Uani 1 1 d D U . . .
C79 C 0.43999(13) 0.7188(3) 0.67504(11) 0.0393(11) Uani 1 1 d D . . . .
C80 C 0.41074(16) 0.7242(3) 0.69325(13) 0.0843(15) Uani 1 1 d D U . . .
C87 C 0.43940(12) 0.6700(3) 0.59635(10) 0.0381(11) Uani 1 1 d D . . . .
C88 C 0.40431(14) 0.6458(3) 0.56559(11) 0.0827(16) Uani 1 1 d D U . . .
C95 C 0.49330(13) 0.4344(3) 0.66522(11) 0.0391(11) Uani 1 1 d . . . . .
C96 C 0.46553(19) 0.3639(4) 0.6648(2) 0.0811(14) Uani 1 1 d . U . . .
C97 C 0.4895(2) 0.2961(4) 0.6846(2) 0.109(2) Uani 1 1 d . U . . .
H97A H 0.471190 0.252130 0.683940 0.164 Uiso 1 1 calc R . . . .
H97B H 0.510037 0.278571 0.676280 0.164 Uiso 1 1 calc R . . . .
H97C H 0.502784 0.313828 0.706504 0.164 Uiso 1 1 calc R . . . .
C98 C 0.4495(2) 0.3332(4) 0.6289(2) 0.0941(18) Uani 1 1 d . U . . .
H98A H 0.433667 0.375083 0.614941 0.141 Uiso 1 1 calc R . . . .
H98B H 0.472623 0.319360 0.622949 0.141 Uiso 1 1 calc R . . . .
H98C H 0.432387 0.286486 0.626953 0.141 Uiso 1 1 calc R . . . .
C99 C 0.42860(19) 0.3899(4) 0.67274(19) 0.0820(16) Uani 1 1 d . U . . .
H99A H 0.414818 0.433792 0.658918 0.123 Uiso 1 1 calc R . . . .
H99B H 0.409854 0.345380 0.669578 0.123 Uiso 1 1 calc R . . . .
H99C H 0.437681 0.407213 0.694817 0.123 Uiso 1 1 calc R . . . .
C100 C 0.57115(13) 0.5768(3) 0.71864(9) 0.0357(10) Uani 1 1 d D . . . .
C101 C 0.59373(13) 0.5986(3) 0.75384(9) 0.0643(15) Uani 1 1 d D U . . .
C108 C 0.64668(12) 0.3705(2) 0.68840(9) 0.0276(9) Uani 1 1 d . . . . .
C109 C 0.66951(13) 0.3150(3) 0.71667(10) 0.0373(10) Uani 1 1 d . . . . .
C110 C 0.6927(2) 0.3722(4) 0.74405(13) 0.077(2) Uani 1 1 d . . . . .
H11A H 0.673216 0.405773 0.749020 0.116 Uiso 1 1 calc R . . . .
H11B H 0.708340 0.341378 0.762765 0.116 Uiso 1 1 calc R . . . .
H11C H 0.711015 0.405397 0.737638 0.116 Uiso 1 1 calc R . . . .
C111 C 0.70020(16) 0.2618(3) 0.70877(13) 0.0569(15) Uani 1 1 d . . . . .
H11D H 0.685555 0.225809 0.691503 0.085 Uiso 1 1 calc R . . . .
H11E H 0.718557 0.295000 0.702346 0.085 Uiso 1 1 calc R . . . .
H11F H 0.715881 0.230981 0.727472 0.085 Uiso 1 1 calc R . . . .
C112 C 0.63926(19) 0.2631(4) 0.72581(14) 0.0702(18) Uani 1 1 d . . . . .
H11G H 0.619989 0.297177 0.730764 0.105 Uiso 1 1 calc R . . . .
H11H H 0.624541 0.228296 0.708108 0.105 Uiso 1 1 calc R . . . .
H11I H 0.654164 0.230903 0.744332 0.105 Uiso 1 1 calc R . . . .
C113 C 0.57536(12) 0.4454(2) 0.59887(10) 0.0282(9) Uani 1 1 d . . . . .
C114 C 0.54882(15) 0.4620(3) 0.56394(11) 0.0449(12) Uani 1 1 d . . . . .
C115 C 0.5697(2) 0.4331(4) 0.54099(12) 0.080(2) Uani 1 1 d . . . . .
H11J H 0.596619 0.457047 0.547012 0.120 Uiso 1 1 calc R . . . .
H11K H 0.572276 0.375380 0.542173 0.120 Uiso 1 1 calc R . . . .
H11L H 0.553261 0.448740 0.519354 0.120 Uiso 1 1 calc R . . . .
C116 C 0.50615(18) 0.4248(4) 0.55484(15) 0.082(2) Uani 1 1 d . . . . .
H11M H 0.490301 0.436562 0.532655 0.124 Uiso 1 1 calc R . . . .
H11N H 0.508687 0.367408 0.557846 0.124 Uiso 1 1 calc R . . . .
H11O H 0.492463 0.447010 0.568249 0.124 Uiso 1 1 calc R . . . .
C117 C 0.54543(18) 0.5541(3) 0.56212(13) 0.0606(16) Uani 1 1 d . . . . .
H11P H 0.572540 0.577166 0.567910 0.091 Uiso 1 1 calc R . . . .
H11Q H 0.528872 0.570009 0.540551 0.091 Uiso 1 1 calc R . . . .
H11R H 0.532765 0.572946 0.576752 0.091 Uiso 1 1 calc R . . . .
C3 C 0.7660(2) 0.3980(5) 0.5843(2) 0.0947(19) Uani 0.707(6) 1 d D U P A 1
H3A H 0.776592 0.352798 0.576145 0.142 Uiso 0.707(6) 1 calc R . P A 1
H3B H 0.759133 0.440830 0.568647 0.142 Uiso 0.707(6) 1 calc R . P A 1
H3C H 0.786645 0.416571 0.603972 0.142 Uiso 0.707(6) 1 calc R . P A 1
C5 C 0.6935(3) 0.3496(5) 0.5590(2) 0.101(2) Uani 0.707(6) 1 d D U P A 1
H5A H 0.669277 0.333528 0.563130 0.151 Uiso 0.707(6) 1 calc R . P A 1
H5B H 0.687001 0.395119 0.544683 0.151 Uiso 0.707(6) 1 calc R . P A 1
H5C H 0.702667 0.305544 0.549238 0.151 Uiso 0.707(6) 1 calc R . P A 1
C7 C 0.7374(3) 0.3009(5) 0.6135(2) 0.095(2) Uani 0.707(6) 1 d D U P A 1
H7A H 0.713023 0.285157 0.617433 0.143 Uiso 0.707(6) 1 calc R . P A 1
H7B H 0.746869 0.256536 0.604128 0.143 Uiso 0.707(6) 1 calc R . P A 1
H7C H 0.758656 0.315777 0.633564 0.143 Uiso 0.707(6) 1 calc R . P A 1
C10 C 0.7712(4) 0.6094(9) 0.7024(3) 0.125(3) Uani 0.342(7) 1 d D U P B 1
C11 C 0.8114(6) 0.5887(15) 0.6966(5) 0.126(3) Uani 0.342(7) 1 d D U P B 1
H11S H 0.834879 0.606180 0.714756 0.190 Uiso 0.342(7) 1 calc R . P B 1
H11T H 0.812994 0.531430 0.693950 0.190 Uiso 0.342(7) 1 calc R . P B 1
H11U H 0.811430 0.615716 0.677511 0.190 Uiso 0.342(7) 1 calc R . P B 1
C12 C 0.7720(6) 0.5703(14) 0.7342(4) 0.126(3) Uani 0.342(7) 1 d D U P B 1
H12A H 0.795501 0.589811 0.751831 0.189 Uiso 0.342(7) 1 calc R . P B 1
H12B H 0.747129 0.584273 0.737833 0.189 Uiso 0.342(7) 1 calc R . P B 1
H12C H 0.773719 0.512724 0.732751 0.189 Uiso 0.342(7) 1 calc R . P B 1
C13 C 0.7664(6) 0.7021(12) 0.7038(5) 0.127(3) Uani 0.342(7) 1 d D U P B 1
H13A H 0.788845 0.723489 0.721827 0.190 Uiso 0.342(7) 1 calc R . P B 1
H13B H 0.766756 0.725837 0.684247 0.190 Uiso 0.342(7) 1 calc R . P B 1
H13C H 0.740687 0.714382 0.706285 0.190 Uiso 0.342(7) 1 calc R . P B 1
C25 C 0.6690(2) 0.6269(4) 0.49568(16) 0.095(3) Uani 0.946(7) 1 d D U P C 1
H25A H 0.658348 0.614832 0.473046 0.143 Uiso 0.946(7) 1 calc R . P C 1
H25B H 0.693898 0.657932 0.500849 0.143 Uiso 0.946(7) 1 calc R . P C 1
H25C H 0.674771 0.577507 0.507776 0.143 Uiso 0.946(7) 1 calc R . P C 1
C27 C 0.62755(19) 0.7532(3) 0.48513(13) 0.075(2) Uani 0.946(7) 1 d D U P C 1
H27A H 0.615331 0.741263 0.462534 0.113 Uiso 0.946(7) 1 calc R . P C 1
H27B H 0.608607 0.784722 0.491553 0.113 Uiso 0.946(7) 1 calc R . P C 1
H27C H 0.652629 0.783180 0.489259 0.113 Uiso 0.946(7) 1 calc R . P C 1
C29 C 0.59801(18) 0.6259(4) 0.49705(16) 0.110(3) Uani 0.946(7) 1 d D U P C 1
H29A H 0.585814 0.615857 0.474301 0.165 Uiso 0.946(7) 1 calc R . P C 1
H29B H 0.604588 0.575464 0.508391 0.165 Uiso 0.946(7) 1 calc R . P C 1
H29C H 0.578842 0.655294 0.503961 0.165 Uiso 0.946(7) 1 calc R . P C 1
C33 C 0.6729(7) 1.1118(6) 0.5338(6) 0.0764(19) Uani 0.250(9) 1 d D U P D 1
H33A H 0.682873 1.146972 0.521111 0.115 Uiso 0.250(9) 1 calc R . P D 1
H33B H 0.643234 1.110672 0.525032 0.115 Uiso 0.250(9) 1 calc R . P D 1
H33C H 0.682057 1.131296 0.555623 0.115 Uiso 0.250(9) 1 calc R . P D 1
C35 C 0.6737(7) 0.9930(13) 0.4992(2) 0.0775(19) Uani 0.250(9) 1 d D U P D 1
H35A H 0.683732 1.025740 0.485774 0.116 Uiso 0.250(9) 1 calc R . P D 1
H35B H 0.683359 0.938615 0.499442 0.116 Uiso 0.250(9) 1 calc R . P D 1
H35C H 0.644042 0.993537 0.490852 0.116 Uiso 0.250(9) 1 calc R . P D 1
C37 C 0.73682(18) 1.0275(13) 0.5470(5) 0.0753(19) Uani 0.250(9) 1 d D U P D 1
H37A H 0.746725 1.061436 0.533863 0.113 Uiso 0.250(9) 1 calc R . P D 1
H37B H 0.746446 1.047935 0.568657 0.113 Uiso 0.250(9) 1 calc R . P D 1
H37C H 0.746969 0.973548 0.547018 0.113 Uiso 0.250(9) 1 calc R . P D 1
C41 C 0.7352(3) 1.0687(4) 0.65677(18) 0.0791(19) Uani 0.704(11) 1 d D U P E 1
H41A H 0.710786 1.098285 0.644508 0.119 Uiso 0.704(11) 1 calc R . P E 1
H41B H 0.751523 1.100195 0.675068 0.119 Uiso 0.704(11) 1 calc R . P E 1
H41C H 0.751070 1.057536 0.643489 0.119 Uiso 0.704(11) 1 calc R . P E 1
C43 C 0.7614(2) 0.9420(5) 0.68778(18) 0.0762(19) Uani 0.704(11) 1 d D U P E 1
H43A H 0.777542 0.972856 0.706312 0.114 Uiso 0.704(11) 1 calc R . P E 1
H43B H 0.753395 0.891826 0.694652 0.114 Uiso 0.704(11) 1 calc R . P E 1
H43C H 0.777517 0.931259 0.674655 0.114 Uiso 0.704(11) 1 calc R . P E 1
C45 C 0.6973(2) 1.0076(6) 0.68903(17) 0.0716(18) Uani 0.704(11) 1 d D U P E 1
H45A H 0.673106 1.037557 0.676603 0.107 Uiso 0.704(11) 1 calc R . P E 1
H45B H 0.689213 0.957850 0.696116 0.107 Uiso 0.704(11) 1 calc R . P E 1
H45C H 0.713513 1.038861 0.707444 0.107 Uiso 0.704(11) 1 calc R . P E 1
C49 C 0.5395(2) 1.2237(5) 0.6091(2) 0.0639(16) Uani 0.651(8) 1 d D U P F 1
H49A H 0.516892 1.219696 0.588820 0.096 Uiso 0.651(8) 1 calc R . P F 1
H49B H 0.532568 1.196330 0.625427 0.096 Uiso 0.651(8) 1 calc R . P F 1
H49C H 0.545027 1.279568 0.614821 0.096 Uiso 0.651(8) 1 calc R . P F 1
C51 C 0.5886(3) 1.2270(4) 0.57969(17) 0.0607(16) Uani 0.651(8) 1 d D U P F 1
H51A H 0.565520 1.223338 0.559663 0.091 Uiso 0.651(8) 1 calc R . P F 1
H51B H 0.594760 1.282713 0.585261 0.091 Uiso 0.651(8) 1 calc R . P F 1
H51C H 0.612193 1.201213 0.577511 0.091 Uiso 0.651(8) 1 calc R . P F 1
C53 C 0.6142(2) 1.1906(5) 0.63793(15) 0.0724(17) Uani 0.651(8) 1 d D U P F 1
H53A H 0.638011 1.166002 0.635645 0.109 Uiso 0.651(8) 1 calc R . P F 1
H53B H 0.619983 1.246343 0.643801 0.109 Uiso 0.651(8) 1 calc R . P F 1
H53C H 0.607523 1.163104 0.654408 0.109 Uiso 0.651(8) 1 calc R . P F 1
C57 C 0.4575(6) 0.893(3) 0.5029(9) 0.061(10) Uani 0.19(6) 1 d D U P G 1
H57A H 0.448228 0.894318 0.520816 0.092 Uiso 0.19(6) 1 calc R . P G 1
H57B H 0.456995 0.947092 0.494743 0.092 Uiso 0.19(6) 1 calc R . P G 1
H57C H 0.439530 0.859318 0.486242 0.092 Uiso 0.19(6) 1 calc R . P G 1
C59 C 0.5039(16) 0.7765(13) 0.5291(11) 0.060(9) Uani 0.19(6) 1 d D U P G 1
H59A H 0.493911 0.779325 0.546572 0.090 Uiso 0.19(6) 1 calc R . P G 1
H59B H 0.487154 0.739446 0.513091 0.090 Uiso 0.19(6) 1 calc R . P G 1
H59C H 0.532036 0.758209 0.537051 0.090 Uiso 0.19(6) 1 calc R . P G 1
C61 C 0.5172(11) 0.858(3) 0.4861(6) 0.063(8) Uani 0.19(6) 1 d D U P G 1
H61A H 0.515533 0.910889 0.476983 0.095 Uiso 0.19(6) 1 calc R . P G 1
H61B H 0.545469 0.839947 0.493818 0.095 Uiso 0.19(6) 1 calc R . P G 1
H61C H 0.500587 0.821183 0.469858 0.095 Uiso 0.19(6) 1 calc R . P G 1
C65 C 0.3686(3) 0.9798(8) 0.5993(4) 0.084(2) Uani 0.440(13) 1 d D U P H 1
H65A H 0.347207 1.019509 0.595298 0.126 Uiso 0.440(13) 1 calc R . P H 1
H65B H 0.361387 0.942433 0.581634 0.126 Uiso 0.440(13) 1 calc R . P H 1
H65C H 0.371759 0.951160 0.618823 0.126 Uiso 0.440(13) 1 calc R . P H 1
C67 C 0.4050(5) 1.0676(9) 0.5721(3) 0.085(2) Uani 0.440(13) 1 d D U P H 1
H67A H 0.382351 1.104930 0.567190 0.127 Uiso 0.440(13) 1 calc R . P H 1
H67B H 0.430047 1.096680 0.575236 0.127 Uiso 0.440(13) 1 calc R . P H 1
H67C H 0.399821 1.030237 0.554593 0.127 Uiso 0.440(13) 1 calc R . P H 1
C69 C 0.4225(4) 1.0781(8) 0.6318(3) 0.086(2) Uani 0.440(13) 1 d D U P H 1
H69A H 0.400981 1.116831 0.629393 0.129 Uiso 0.440(13) 1 calc R . P H 1
H69B H 0.427492 1.047438 0.651110 0.129 Uiso 0.440(13) 1 calc R . P H 1
H69C H 0.447313 1.105801 0.633000 0.129 Uiso 0.440(13) 1 calc R . P H 1
C74 C 0.5534(6) 0.9220(11) 0.7395(3) 0.097(2) Uani 0.301(7) 1 d D U P I 1
H74A H 0.524573 0.910682 0.734502 0.146 Uiso 0.301(7) 1 calc R . P I 1
H74B H 0.568643 0.872359 0.743597 0.146 Uiso 0.301(7) 1 calc R . P I 1
H74C H 0.563329 0.955751 0.758317 0.146 Uiso 0.301(7) 1 calc R . P I 1
C76 C 0.5360(6) 1.0448(7) 0.7063(4) 0.096(2) Uani 0.301(7) 1 d D U P I 1
H76A H 0.539260 1.072857 0.688454 0.143 Uiso 0.301(7) 1 calc R . P I 1
H76B H 0.507170 1.034993 0.701724 0.143 Uiso 0.301(7) 1 calc R . P I 1
H76C H 0.547043 1.077194 0.725388 0.143 Uiso 0.301(7) 1 calc R . P I 1
C78 C 0.6044(3) 0.9827(13) 0.7195(4) 0.097(2) Uani 0.301(7) 1 d D U P I 1
H78A H 0.608079 1.010033 0.701757 0.146 Uiso 0.301(7) 1 calc R . P I 1
H78B H 0.614243 1.016306 0.738366 0.146 Uiso 0.301(7) 1 calc R . P I 1
H78C H 0.619557 0.932915 0.723646 0.146 Uiso 0.301(7) 1 calc R . P I 1
C81 C 0.4382(3) 0.7447(6) 0.72749(18) 0.0928(19) Uani 0.694(6) 1 d D U P J 1
H81A H 0.458359 0.702894 0.735869 0.139 Uiso 0.694(6) 1 calc R . P J 1
H81B H 0.451908 0.795140 0.727684 0.139 Uiso 0.694(6) 1 calc R . P J 1
H81C H 0.421581 0.749189 0.740636 0.139 Uiso 0.694(6) 1 calc R . P J 1
C83 C 0.3893(3) 0.6446(4) 0.6931(2) 0.0881(18) Uani 0.694(6) 1 d D U P J 1
H83A H 0.409589 0.602949 0.701527 0.132 Uiso 0.694(6) 1 calc R . P J 1
H83B H 0.372735 0.648992 0.706284 0.132 Uiso 0.694(6) 1 calc R . P J 1
H83C H 0.371882 0.631296 0.671436 0.132 Uiso 0.694(6) 1 calc R . P J 1
C85 C 0.3789(2) 0.7901(5) 0.6800(2) 0.0893(18) Uani 0.694(6) 1 d D U P J 1
H85A H 0.360946 0.791708 0.692116 0.134 Uiso 0.694(6) 1 calc R . P J 1
H85B H 0.392606 0.841142 0.681737 0.134 Uiso 0.694(6) 1 calc R . P J 1
H85C H 0.362928 0.779113 0.657785 0.134 Uiso 0.694(6) 1 calc R . P J 1
C89 C 0.3880(3) 0.5629(5) 0.5697(3) 0.090(2) Uani 0.521(7) 1 d D U P K 1
H89A H 0.377719 0.564597 0.587059 0.135 Uiso 0.521(7) 1 calc R . P K 1
H89B H 0.365980 0.547887 0.550134 0.135 Uiso 0.521(7) 1 calc R . P K 1
H89C H 0.409858 0.523972 0.574524 0.135 Uiso 0.521(7) 1 calc R . P K 1
C91 C 0.4205(3) 0.6427(8) 0.5381(2) 0.0882(19) Uani 0.521(7) 1 d D U P K 1
H91A H 0.442522 0.604069 0.543066 0.132 Uiso 0.521(7) 1 calc R . P K 1
H91B H 0.398516 0.626993 0.518619 0.132 Uiso 0.521(7) 1 calc R . P K 1
H91C H 0.430539 0.695021 0.535275 0.132 Uiso 0.521(7) 1 calc R . P K 1
C93 C 0.3694(3) 0.7069(6) 0.5578(3) 0.091(2) Uani 0.521(7) 1 d D U P K 1
H93A H 0.359184 0.708834 0.575132 0.137 Uiso 0.521(7) 1 calc R . P K 1
H93B H 0.379458 0.759238 0.554927 0.137 Uiso 0.521(7) 1 calc R . P K 1
H93C H 0.347435 0.691209 0.538270 0.137 Uiso 0.521(7) 1 calc R . P K 1
C102 C 0.6336(2) 0.6408(5) 0.7561(2) 0.121(4) Uani 0.874(10) 1 d D U P L 1
H10A H 0.649607 0.605691 0.748017 0.181 Uiso 0.874(10) 1 calc R . P L 1
H10B H 0.627152 0.689431 0.743509 0.181 Uiso 0.874(10) 1 calc R . P L 1
H10C H 0.649141 0.653943 0.778196 0.181 Uiso 0.874(10) 1 calc R . P L 1
C104 C 0.6039(3) 0.5212(4) 0.77347(17) 0.118(4) Uani 0.874(10) 1 d D U P L 1
H10D H 0.620020 0.486524 0.765347 0.177 Uiso 0.874(10) 1 calc R . P L 1
H10E H 0.619285 0.533877 0.795643 0.177 Uiso 0.874(10) 1 calc R . P L 1
H10F H 0.578680 0.494284 0.771837 0.177 Uiso 0.874(10) 1 calc R . P L 1
C106 C 0.5682(2) 0.6538(5) 0.76657(18) 0.098(3) Uani 0.874(10) 1 d D U P L 1
H10G H 0.561836 0.702582 0.754108 0.147 Uiso 0.874(10) 1 calc R . P L 1
H10H H 0.542949 0.626975 0.764931 0.147 Uiso 0.874(10) 1 calc R . P L 1
H10I H 0.583554 0.666568 0.788738 0.147 Uiso 0.874(10) 1 calc R . P L 1
C4 C 0.7265(6) 0.3874(11) 0.5566(3) 0.095(2) Uani 0.293(6) 1 d D U P A 2
H4A H 0.739881 0.437775 0.555898 0.143 Uiso 0.293(6) 1 calc R . P A 2
H4B H 0.740612 0.344383 0.550381 0.143 Uiso 0.293(6) 1 calc R . P A 2
H4C H 0.698297 0.389555 0.541916 0.143 Uiso 0.293(6) 1 calc R . P A 2
C6 C 0.7064(6) 0.2929(7) 0.5919(5) 0.096(2) Uani 0.293(6) 1 d D U P A 2
H6A H 0.718507 0.250557 0.583473 0.144 Uiso 0.293(6) 1 calc R . P A 2
H6B H 0.709878 0.280869 0.613823 0.144 Uiso 0.293(6) 1 calc R . P A 2
H6C H 0.677470 0.296940 0.579177 0.144 Uiso 0.293(6) 1 calc R . P A 2
C8 C 0.7722(3) 0.3702(11) 0.6140(4) 0.096(2) Uani 0.293(6) 1 d D U P A 2
H8A H 0.785422 0.420608 0.613065 0.143 Uiso 0.293(6) 1 calc R . P A 2
H8B H 0.772766 0.361569 0.635452 0.143 Uiso 0.293(6) 1 calc R . P A 2
H8C H 0.786557 0.327042 0.608107 0.143 Uiso 0.293(6) 1 calc R . P A 2
C14 C 0.7678(2) 0.6021(5) 0.70497(18) 0.125(3) Uani 0.658(7) 1 d D U P B 2
C15 C 0.7993(3) 0.6612(7) 0.7009(3) 0.125(3) Uani 0.658(7) 1 d D U P B 2
H15A H 0.819951 0.672930 0.721623 0.187 Uiso 0.658(7) 1 calc R . P B 2
H15B H 0.812239 0.637719 0.687226 0.187 Uiso 0.658(7) 1 calc R . P B 2
H15C H 0.785572 0.710292 0.691354 0.187 Uiso 0.658(7) 1 calc R . P B 2
C16 C 0.7896(3) 0.5233(7) 0.7193(3) 0.128(3) Uani 0.658(7) 1 d D U P B 2
H16A H 0.769819 0.486004 0.721860 0.192 Uiso 0.658(7) 1 calc R . P B 2
H16B H 0.801940 0.500480 0.705098 0.192 Uiso 0.658(7) 1 calc R . P B 2
H16C H 0.810643 0.533888 0.739907 0.192 Uiso 0.658(7) 1 calc R . P B 2
C17 C 0.7485(3) 0.6383(7) 0.7278(3) 0.128(3) Uani 0.658(7) 1 d D U P B 2
H17A H 0.728673 0.601145 0.730328 0.192 Uiso 0.658(7) 1 calc R . P B 2
H17B H 0.769694 0.648460 0.748353 0.192 Uiso 0.658(7) 1 calc R . P B 2
H17C H 0.734935 0.688083 0.718921 0.192 Uiso 0.658(7) 1 calc R . P B 2
C26 C 0.6652(11) 0.705(3) 0.4871(10) 0.07(2) Uani 0.054(7) 1 d D U P C 2
H26A H 0.652474 0.694388 0.464432 0.106 Uiso 0.054(7) 1 calc R . P C 2
H26B H 0.669502 0.762004 0.490560 0.106 Uiso 0.054(7) 1 calc R . P C 2
H26C H 0.691227 0.677445 0.495556 0.106 Uiso 0.054(7) 1 calc R . P C 2
C28 C 0.5975(7) 0.724(2) 0.4934(13) 0.060(17) Uani 0.054(7) 1 d D U P C 2
H28A H 0.583121 0.716738 0.470675 0.090 Uiso 0.054(7) 1 calc R . P C 2
H28B H 0.580253 0.705350 0.504781 0.090 Uiso 0.054(7) 1 calc R . P C 2
H28C H 0.603840 0.779806 0.498047 0.090 Uiso 0.054(7) 1 calc R . P C 2
C30 C 0.6275(14) 0.5863(8) 0.4970(14) 0.043(15) Uani 0.054(7) 1 d D U P C 2
H30A H 0.615348 0.578472 0.474106 0.065 Uiso 0.054(7) 1 calc R . P C 2
H30B H 0.652627 0.555549 0.505454 0.065 Uiso 0.054(7) 1 calc R . P C 2
H30C H 0.608594 0.568696 0.506900 0.065 Uiso 0.054(7) 1 calc R . P C 2
C34 C 0.6582(2) 1.0915(4) 0.5160(2) 0.0769(17) Uani 0.750(9) 1 d D U P D 2
H34A H 0.633537 1.066163 0.501618 0.115 Uiso 0.750(9) 1 calc R . P D 2
H34B H 0.651709 1.123567 0.531449 0.115 Uiso 0.750(9) 1 calc R . P D 2
H34C H 0.669699 1.125389 0.503816 0.115 Uiso 0.750(9) 1 calc R . P D 2
C36 C 0.6991(3) 0.9730(4) 0.50911(18) 0.0766(16) Uani 0.750(9) 1 d D U P D 2
H36A H 0.673991 0.949062 0.494797 0.115 Uiso 0.750(9) 1 calc R . P D 2
H36B H 0.711344 1.004928 0.496889 0.115 Uiso 0.750(9) 1 calc R . P D 2
H36C H 0.718030 0.931195 0.520329 0.115 Uiso 0.750(9) 1 calc R . P D 2
C38 C 0.7292(2) 1.0654(5) 0.55644(18) 0.0815(18) Uani 0.750(9) 1 d D U P D 2
H38A H 0.748624 1.023863 0.567227 0.122 Uiso 0.750(9) 1 calc R . P D 2
H38B H 0.741002 1.099178 0.544464 0.122 Uiso 0.750(9) 1 calc R . P D 2
H38C H 0.723012 1.097356 0.572097 0.122 Uiso 0.750(9) 1 calc R . P D 2
C42 C 0.7545(5) 1.0353(11) 0.6583(4) 0.0762(19) Uani 0.296(11) 1 d D U P E 2
H42A H 0.766918 0.999184 0.647593 0.114 Uiso 0.296(11) 1 calc R . P E 2
H42B H 0.740968 1.078490 0.644018 0.114 Uiso 0.296(11) 1 calc R . P E 2
H42C H 0.775512 1.057153 0.677162 0.114 Uiso 0.296(11) 1 calc R . P E 2
C44 C 0.7446(6) 0.9211(7) 0.6911(3) 0.073(2) Uani 0.296(11) 1 d D U P E 2
H44A H 0.757093 0.884999 0.680424 0.109 Uiso 0.296(11) 1 calc R . P E 2
H44B H 0.765609 0.943191 0.709918 0.109 Uiso 0.296(11) 1 calc R . P E 2
H44C H 0.724831 0.892115 0.697478 0.109 Uiso 0.296(11) 1 calc R . P E 2
C46 C 0.7032(5) 1.0467(10) 0.6854(4) 0.073(2) Uani 0.296(11) 1 d D U P E 2
H46A H 0.724264 1.070150 0.703718 0.109 Uiso 0.296(11) 1 calc R . P E 2
H46B H 0.688668 1.088656 0.670783 0.109 Uiso 0.296(11) 1 calc R . P E 2
H46C H 0.684088 1.017228 0.692371 0.109 Uiso 0.296(11) 1 calc R . P E 2
C50 C 0.5361(2) 1.2271(7) 0.5910(3) 0.063(2) Uani 0.349(8) 1 d D U P F 2
H50A H 0.515880 1.199855 0.597329 0.094 Uiso 0.349(8) 1 calc R . P F 2
H50B H 0.538528 1.282194 0.598155 0.094 Uiso 0.349(8) 1 calc R . P F 2
H50C H 0.527795 1.225782 0.567931 0.094 Uiso 0.349(8) 1 calc R . P F 2
C52 C 0.6102(3) 1.2276(8) 0.5963(4) 0.0666(17) Uani 0.349(8) 1 d D U P F 2
H52A H 0.611293 1.283692 0.602011 0.100 Uiso 0.349(8) 1 calc R . P F 2
H52B H 0.636729 1.203296 0.607214 0.100 Uiso 0.349(8) 1 calc R . P F 2
H52C H 0.603114 1.222748 0.573407 0.100 Uiso 0.349(8) 1 calc R . P F 2
C54 C 0.5906(5) 1.1856(8) 0.64269(13) 0.0665(18) Uani 0.349(8) 1 d D U P F 2
H54A H 0.569980 1.158603 0.648661 0.100 Uiso 0.349(8) 1 calc R . P F 2
H54B H 0.616591 1.158084 0.652184 0.100 Uiso 0.349(8) 1 calc R . P F 2
H54C H 0.593446 1.240319 0.650267 0.100 Uiso 0.349(8) 1 calc R . P F 2
C58 C 0.4554(2) 0.8766(14) 0.5050(3) 0.102(5) Uani 0.81(6) 1 d D U P G 2
H58A H 0.447250 0.862388 0.522812 0.153 Uiso 0.81(6) 1 calc R . P G 2
H58B H 0.449921 0.932824 0.500107 0.153 Uiso 0.81(6) 1 calc R . P G 2
H58C H 0.439983 0.844797 0.486548 0.153 Uiso 0.81(6) 1 calc R . P G 2
C60 C 0.5117(7) 0.7721(4) 0.5240(4) 0.097(5) Uani 0.81(6) 1 d D U P G 2
H60A H 0.540831 0.763155 0.529561 0.145 Uiso 0.81(6) 1 calc R . P G 2
H60B H 0.504239 0.760421 0.542312 0.145 Uiso 0.81(6) 1 calc R . P G 2
H60C H 0.496554 0.737442 0.506424 0.145 Uiso 0.81(6) 1 calc R . P G 2
C62 C 0.5156(4) 0.8822(15) 0.4862(2) 0.081(4) Uani 0.81(6) 1 d D U P G 2
H62A H 0.544583 0.871527 0.492361 0.121 Uiso 0.81(6) 1 calc R . P G 2
H62B H 0.500467 0.850477 0.467624 0.121 Uiso 0.81(6) 1 calc R . P G 2
H62C H 0.510405 0.938504 0.481184 0.121 Uiso 0.81(6) 1 calc R . P G 2
C66 C 0.3710(3) 0.9734(6) 0.5829(3) 0.084(2) Uani 0.560(13) 1 d D U P H 2
H66A H 0.346913 1.006912 0.577949 0.127 Uiso 0.560(13) 1 calc R . P H 2
H66B H 0.373813 0.956040 0.563171 0.127 Uiso 0.560(13) 1 calc R . P H 2
H66C H 0.368219 0.927130 0.594896 0.127 Uiso 0.560(13) 1 calc R . P H 2
C68 C 0.4133(4) 1.0974(6) 0.5849(3) 0.085(2) Uani 0.560(13) 1 d D U P H 2
H68A H 0.389689 1.131548 0.581471 0.127 Uiso 0.560(13) 1 calc R . P H 2
H68B H 0.437954 1.125891 0.597403 0.127 Uiso 0.560(13) 1 calc R . P H 2
H68C H 0.414702 1.082770 0.564424 0.127 Uiso 0.560(13) 1 calc R . P H 2
C70 C 0.4072(4) 1.0431(8) 0.63550(18) 0.0851(19) Uani 0.560(13) 1 d D U P H 2
H70A H 0.384645 1.079753 0.632517 0.128 Uiso 0.560(13) 1 calc R . P H 2
H70B H 0.402987 0.994986 0.645942 0.128 Uiso 0.560(13) 1 calc R . P H 2
H70C H 0.432616 1.068321 0.648626 0.128 Uiso 0.560(13) 1 calc R . P H 2
C73 C 0.5820(3) 0.8969(5) 0.7333(2) 0.100(2) Uani 0.699(7) 1 d D U P I 2
H73A H 0.563231 0.853185 0.731978 0.150 Uiso 0.699(7) 1 calc R . P I 2
H73B H 0.603909 0.878391 0.726765 0.150 Uiso 0.699(7) 1 calc R . P I 2
H73C H 0.593299 0.916032 0.755166 0.150 Uiso 0.699(7) 1 calc R . P I 2
C75 C 0.5252(2) 0.9937(6) 0.7229(2) 0.095(2) Uani 0.699(7) 1 d D U P I 2
H75A H 0.506163 0.950421 0.721207 0.143 Uiso 0.699(7) 1 calc R . P I 2
H75B H 0.537317 1.010696 0.744995 0.143 Uiso 0.699(7) 1 calc R . P I 2
H75C H 0.510827 1.038291 0.709864 0.143 Uiso 0.699(7) 1 calc R . P I 2
C77 C 0.5890(3) 1.0329(6) 0.7140(2) 0.098(2) Uani 0.699(7) 1 d D U P I 2
H77A H 0.610353 1.014412 0.706686 0.147 Uiso 0.699(7) 1 calc R . P I 2
H77B H 0.574726 1.077515 0.700955 0.147 Uiso 0.699(7) 1 calc R . P I 2
H77C H 0.601216 1.049920 0.736086 0.147 Uiso 0.699(7) 1 calc R . P I 2
C82 C 0.4198(6) 0.6693(9) 0.7222(3) 0.089(2) Uani 0.306(6) 1 d D U P J 2
H82A H 0.399474 0.677710 0.731832 0.134 Uiso 0.306(6) 1 calc R . P J 2
H82B H 0.418950 0.614067 0.715424 0.134 Uiso 0.306(6) 1 calc R . P J 2
H82C H 0.446766 0.681322 0.737614 0.134 Uiso 0.306(6) 1 calc R . P J 2
C84 C 0.3706(3) 0.6986(11) 0.6672(3) 0.090(2) Uani 0.306(6) 1 d D U P J 2
H84A H 0.348809 0.699327 0.675746 0.135 Uiso 0.306(6) 1 calc R . P J 2
H84B H 0.364020 0.735151 0.649356 0.135 Uiso 0.306(6) 1 calc R . P J 2
H84C H 0.373515 0.644928 0.660160 0.135 Uiso 0.306(6) 1 calc R . P J 2
C86 C 0.4067(6) 0.8104(5) 0.7031(4) 0.089(2) Uani 0.306(6) 1 d D U P J 2
H86A H 0.387995 0.812138 0.714547 0.133 Uiso 0.306(6) 1 calc R . P J 2
H86B H 0.433288 0.830027 0.716720 0.133 Uiso 0.306(6) 1 calc R . P J 2
H86C H 0.396178 0.843642 0.684167 0.133 Uiso 0.306(6) 1 calc R . P J 2
C90 C 0.4190(3) 0.5807(7) 0.5482(3) 0.090(2) Uani 0.479(7) 1 d D U P K 2
H90A H 0.441200 0.601345 0.542371 0.135 Uiso 0.479(7) 1 calc R . P K 2
H90B H 0.428477 0.534747 0.562049 0.135 Uiso 0.479(7) 1 calc R . P K 2
H90C H 0.396524 0.564743 0.529014 0.135 Uiso 0.479(7) 1 calc R . P K 2
C92 C 0.3889(4) 0.7179(6) 0.5433(3) 0.090(2) Uani 0.479(7) 1 d D U P K 2
H92A H 0.411092 0.738792 0.537455 0.135 Uiso 0.479(7) 1 calc R . P K 2
H92B H 0.366611 0.701292 0.524173 0.135 Uiso 0.479(7) 1 calc R . P K 2
H92C H 0.379420 0.759079 0.554094 0.135 Uiso 0.479(7) 1 calc R . P K 2
C94 C 0.3692(3) 0.6129(8) 0.5747(3) 0.090(2) Uani 0.479(7) 1 d D U P K 2
H94A H 0.359865 0.654017 0.585741 0.134 Uiso 0.479(7) 1 calc R . P K 2
H94B H 0.346714 0.597014 0.555576 0.134 Uiso 0.479(7) 1 calc R . P K 2
H94C H 0.378667 0.567019 0.588611 0.134 Uiso 0.479(7) 1 calc R . P K 2
C103 C 0.6370(5) 0.565(2) 0.7706(8) 0.086(14) Uani 0.126(10) 1 d D U P L 2
H10J H 0.655162 0.586999 0.760761 0.129 Uiso 0.126(10) 1 calc R . P L 2
H10K H 0.646778 0.579771 0.792993 0.129 Uiso 0.126(10) 1 calc R . P L 2
H10L H 0.636338 0.507335 0.768673 0.129 Uiso 0.126(10) 1 calc R . P L 2
C105 C 0.5648(8) 0.564(3) 0.7693(8) 0.104(16) Uani 0.126(10) 1 d D U P L 2
H10M H 0.537519 0.585472 0.758665 0.155 Uiso 0.126(10) 1 calc R . P L 2
H10N H 0.564101 0.506395 0.767387 0.155 Uiso 0.126(10) 1 calc R . P L 2
H10O H 0.574541 0.578830 0.791708 0.155 Uiso 0.126(10) 1 calc R . P L 2
C107 C 0.5946(13) 0.6901(4) 0.7565(12) 0.106(18) Uani 0.126(10) 1 d D U P L 2
H10P H 0.567233 0.711046 0.745894 0.159 Uiso 0.126(10) 1 calc R . P L 2
H10Q H 0.604475 0.705365 0.778844 0.159 Uiso 0.126(10) 1 calc R . P L 2
H10R H 0.612691 0.711721 0.746519 0.159 Uiso 0.126(10) 1 calc R . P L 2
I1 I 0.6272(4) 0.7892(8) 0.6650(3) 0.118(3) Uani 0.0665(16) 1 d D U P M 1
I2 I 0.6733(5) 0.7006(9) 0.7108(4) 0.182(5) Uani 0.0665(16) 1 d D U P M 1
I3 I 0.6091(4) 0.7454(8) 0.6658(4) 0.134(4) Uani 0.0604(15) 1 d D U P N 2
I4 I 0.6868(4) 0.7520(10) 0.6954(4) 0.167(5) Uani 0.0604(15) 1 d D U P N 2
I5 I 0.6444(15) 0.747(3) 0.6617(10) 0.139(5) Uani 0.0194(11) 1 d D U P O 3
I6 I 0.6217(12) 0.776(2) 0.7086(10) 0.146(6) Uani 0.0194(11) 1 d D U P O 3


_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 1.909(2) . ?
Cr1 F8 1.918(2) . ?
Cr1 O1 1.951(3) . ?
Cr1 O3 1.960(3) . ?
Cr1 O30 1.949(3) . ?
Cr1 O32 1.957(3) . ?
Cr2 F1 1.898(2) . ?
Cr2 F2 1.910(2) . ?
Cr2 O2 1.953(3) . ?
Cr2 O4 1.956(3) . ?
Cr2 O5 1.951(3) . ?
Cr2 O7 1.952(3) . ?
Cr3 F2 1.909(2) . ?
Cr3 F3 1.904(2) . ?
Cr3 O6 1.951(3) . ?
Cr3 O8 1.964(3) . ?
Cr3 O9 1.953(3) . ?
Cr3 O11 1.952(3) . ?
Cr4 F3 1.910(2) . ?
Cr4 F4 1.918(2) . ?
Cr4 O10 1.960(3) . ?
Cr4 O12 1.966(3) . ?
Cr4 O13 1.946(3) . ?
Cr4 O15 1.952(3) . ?
Cr5 F4 1.913(2) . ?
Cr5 F5 1.914(2) . ?
Cr5 O14 1.942(3) . ?
Cr5 O16 1.941(3) . ?
Cr5 O17 1.945(3) . ?
Cr5 O19 1.956(3) . ?
Cr6 F5 1.906(2) . ?
Cr6 F6 1.907(2) . ?
Cr6 O18 1.947(3) . ?
Cr6 O20 1.947(3) . ?
Cr6 O21 1.949(4) . ?
Cr6 O23 1.952(3) . ?
Cr7 F6 1.906(2) . ?
Cr7 F7 1.899(2) . ?
Cr7 O22 1.950(3) . ?
Cr7 O24 1.959(3) . ?
Cr7 O25 1.953(3) . ?
Cr7 O27 1.955(3) . ?
Cr8 F7 1.911(2) . ?
Cr8 F8 1.915(2) . ?
Cr8 O26 1.943(3) . ?
Cr8 O28 1.955(3) . ?
Cr8 O29 1.953(3) . ?
Cr8 O31 1.955(3) . ?
O1 C1 1.262(6) . ?
O2 C1 1.246(5) . ?
O3 C9 1.254(6) . ?
O4 C9 1.241(6) . ?
O5 C18 1.252(5) . ?
O6 C18 1.253(5) . ?
O7 C23 1.262(5) . ?
O8 C23 1.256(5) . ?
O9 C31 1.258(5) . ?
O10 C31 1.246(5) . ?
O11 C39 1.253(5) . ?
O12 C39 1.251(5) . ?
O13 C47 1.247(6) . ?
O14 C47 1.250(6) . ?
O15 C55 1.250(5) . ?
O16 C55 1.248(5) . ?
O17 C63 1.235(6) . ?
O18 C63 1.234(6) . ?
O19 C71 1.243(6) . ?
O20 C71 1.252(6) . ?
O21 C79 1.227(6) . ?
O22 C79 1.242(6) . ?
O23 C87 1.244(5) . ?
O24 C87 1.247(5) . ?
O25 C95 1.259(5) . ?
O26 C95 1.246(5) . ?
O27 C100 1.259(5) . ?
O28 C100 1.257(5) . ?
O29 C108 1.254(5) . ?
O30 C108 1.254(5) . ?
O31 C113 1.264(5) . ?
O32 C113 1.250(5) . ?
C1 C2 1.521(4) . ?
C2 C3 1.520(4) . ?
C2 C5 1.522(4) . ?
C2 C7 1.522(4) . ?
C2 C4 1.522(4) . ?
C2 C6 1.521(4) . ?
C2 C8 1.522(4) . ?
C9 C10 1.547(11) . ?
C9 C14 1.526(6) . ?
C18 C19 1.517(6) . ?
C19 C20 1.530(8) . ?
C19 C21 1.526(9) . ?
C19 C22 1.524(8) . ?
C23 C24 1.516(3) . ?
C24 C25 1.516(3) . ?
C24 C27 1.516(3) . ?
C24 C29 1.516(3) . ?
C24 C26 1.516(3) . ?
C24 C28 1.516(3) . ?
C24 C30 1.516(3) . ?
C31 C32 1.526(3) . ?
C32 C33 1.527(4) . ?
C32 C35 1.526(4) . ?
C32 C37 1.527(4) . ?
C32 C34 1.526(4) . ?
C32 C36 1.527(4) . ?
C32 C38 1.526(4) . ?
C39 C40 1.525(3) . ?
C40 C41 1.525(4) . ?
C40 C43 1.521(3) . ?
C40 C45 1.525(3) . ?
C40 C42 1.525(4) . ?
C40 C44 1.526(4) . ?
C40 C46 1.524(4) . ?
C47 C48 1.522(3) . ?
C48 C49 1.521(3) . ?
C48 C51 1.524(3) . ?
C48 C53 1.521(3) . ?
C48 C50 1.523(4) . ?
C48 C52 1.521(4) . ?
C48 C54 1.523(3) . ?
C55 C56 1.529(3) . ?
C56 C57 1.529(4) . ?
C56 C59 1.529(4) . ?
C56 C61 1.529(4) . ?
C56 C58 1.529(3) . ?
C56 C60 1.529(4) . ?
C56 C62 1.529(4) . ?
C63 C64 1.524(4) . ?
C64 C65 1.524(4) . ?
C64 C67 1.525(4) . ?
C64 C69 1.525(4) . ?
C64 C66 1.525(4) . ?
C64 C68 1.524(4) . ?
C64 C70 1.525(4) . ?
C71 C72 1.514(4) . ?
C72 C74 1.511(4) . ?
C72 C76 1.516(4) . ?
C72 C78 1.513(4) . ?
C72 C73 1.517(4) . ?
C72 C75 1.512(4) . ?
C72 C77 1.511(4) . ?
C79 C80 1.513(4) . ?
C80 C81 1.515(4) . ?
C80 C83 1.514(4) . ?
C80 C85 1.512(4) . ?
C80 C82 1.513(4) . ?
C80 C84 1.514(4) . ?
C80 C86 1.514(4) . ?
C87 C88 1.520(4) . ?
C88 C89 1.521(4) . ?
C88 C91 1.519(4) . ?
C88 C93 1.520(4) . ?
C88 C90 1.520(4) . ?
C88 C92 1.521(4) . ?
C88 C94 1.519(4) . ?
C95 C96 1.509(7) . ?
C96 C97 1.484(9) . ?
C96 C98 1.571(10) . ?
C96 C99 1.511(9) . ?
C100 C101 1.520(3) . ?
C101 C102 1.520(4) . ?
C101 C104 1.519(4) . ?
C101 C106 1.519(4) . ?
C101 C103 1.519(4) . ?
C101 C105 1.519(4) . ?
C101 C107 1.519(4) . ?
C108 C109 1.527(5) . ?
C109 C110 1.522(7) . ?
C109 C111 1.518(7) . ?
C109 C112 1.522(7) . ?
C113 C114 1.518(6) . ?
C114 C115 1.527(8) . ?
C114 C116 1.517(7) . ?
C114 C117 1.530(7) . ?
C10 C11 1.547(11) . ?
C10 C12 1.547(11) . ?
C10 C13 1.547(11) . ?
C14 C15 1.526(6) . ?
C14 C16 1.526(6) . ?
C14 C17 1.526(6) . ?
I1 I2 2.550(14) . ?
I3 I4 2.540(15) . ?
I5 I6 2.53(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 89.34(10) . . ?
F1 Cr1 O1 93.58(12) . . ?
F1 Cr1 O3 90.36(11) . . ?
F1 Cr1 O30 177.97(12) . . ?
F1 Cr1 O32 85.14(11) . . ?
F8 Cr1 O1 176.43(12) . . ?
F8 Cr1 O3 90.64(12) . . ?
F8 Cr1 O30 90.57(11) . . ?
F8 Cr1 O32 90.56(11) . . ?
O1 Cr1 O3 91.40(14) . . ?
O1 Cr1 O32 87.65(13) . . ?
O30 Cr1 O1 86.58(13) . . ?
O30 Cr1 O3 87.61(13) . . ?
O30 Cr1 O32 96.89(13) . . ?
O32 Cr1 O3 175.33(13) . . ?
F1 Cr2 F2 89.13(10) . . ?
F1 Cr2 O2 91.71(12) . . ?
F1 Cr2 O4 91.20(11) . . ?
F1 Cr2 O5 177.80(12) . . ?
F1 Cr2 O7 90.55(11) . . ?
F2 Cr2 O2 178.56(12) . . ?
F2 Cr2 O4 89.11(12) . . ?
F2 Cr2 O5 92.31(12) . . ?
F2 Cr2 O7 91.00(11) . . ?
O2 Cr2 O4 92.03(14) . . ?
O5 Cr2 O2 86.88(13) . . ?
O5 Cr2 O4 87.17(13) . . ?
O5 Cr2 O7 91.08(13) . . ?
O7 Cr2 O2 87.82(13) . . ?
O7 Cr2 O4 178.24(13) . . ?
F2 Cr3 O6 89.89(12) . . ?
F2 Cr3 O8 92.51(11) . . ?
F2 Cr3 O9 176.91(12) . . ?
F2 Cr3 O11 90.11(12) . . ?
F3 Cr3 F2 89.90(10) . . ?
F3 Cr3 O6 179.59(13) . . ?
F3 Cr3 O8 88.91(11) . . ?
F3 Cr3 O9 93.19(12) . . ?
F3 Cr3 O11 91.44(11) . . ?
O6 Cr3 O8 91.45(13) . . ?
O6 Cr3 O9 87.02(13) . . ?
O6 Cr3 O11 88.21(13) . . ?
O9 Cr3 O8 87.61(13) . . ?
O11 Cr3 O8 177.36(14) . . ?
O11 Cr3 O9 89.76(14) . . ?
F3 Cr4 F4 89.94(10) . . ?
F3 Cr4 O10 91.77(12) . . ?
F3 Cr4 O12 91.17(11) . . ?
F3 Cr4 O13 177.32(12) . . ?
F3 Cr4 O15 87.58(11) . . ?
F4 Cr4 O10 178.07(12) . . ?
F4 Cr4 O12 90.22(12) . . ?
F4 Cr4 O13 91.95(12) . . ?
F4 Cr4 O15 90.29(12) . . ?
O10 Cr4 O12 90.64(14) . . ?
O13 Cr4 O10 86.37(14) . . ?
O13 Cr4 O12 86.93(13) . . ?
O13 Cr4 O15 94.31(13) . . ?
O15 Cr4 O10 88.89(13) . . ?
O15 Cr4 O12 178.64(14) . . ?
F4 Cr5 F5 92.23(10) . . ?
F4 Cr5 O14 90.48(13) . . ?
F4 Cr5 O16 90.71(12) . . ?
F4 Cr5 O17 175.28(13) . . ?
F4 Cr5 O19 89.95(13) . . ?
F5 Cr5 O14 176.41(13) . . ?
F5 Cr5 O16 87.35(12) . . ?
F5 Cr5 O17 92.36(13) . . ?
F5 Cr5 O19 90.33(12) . . ?
O14 Cr5 O17 84.97(15) . . ?
O14 Cr5 O19 87.32(15) . . ?
O16 Cr5 O14 94.97(15) . . ?
O16 Cr5 O17 88.41(15) . . ?
O16 Cr5 O19 177.61(15) . . ?
O17 Cr5 O19 91.12(16) . . ?
F5 Cr6 F6 90.59(10) . . ?
F5 Cr6 O18 92.70(13) . . ?
F5 Cr6 O20 90.81(13) . . ?
F5 Cr6 O21 178.06(13) . . ?
F5 Cr6 O23 90.75(13) . . ?
F6 Cr6 O18 176.63(14) . . ?
F6 Cr6 O20 89.90(13) . . ?
F6 Cr6 O21 91.06(13) . . ?
F6 Cr6 O23 92.23(12) . . ?
O18 Cr6 O20 90.72(17) . . ?
O18 Cr6 O21 85.65(16) . . ?
O18 Cr6 O23 87.06(16) . . ?
O20 Cr6 O21 88.17(16) . . ?
O20 Cr6 O23 177.35(16) . . ?
O21 Cr6 O23 90.21(17) . . ?
F6 Cr7 O22 92.10(13) . . ?
F6 Cr7 O24 91.98(12) . . ?
F6 Cr7 O25 178.40(13) . . ?
F6 Cr7 O27 89.28(12) . . ?
F7 Cr7 F6 89.17(10) . . ?
F7 Cr7 O22 178.24(13) . . ?
F7 Cr7 O24 90.87(13) . . ?
F7 Cr7 O25 91.97(13) . . ?
F7 Cr7 O27 90.48(11) . . ?
O22 Cr7 O24 90.32(16) . . ?
O22 Cr7 O25 86.79(15) . . ?
O22 Cr7 O27 88.31(15) . . ?
O25 Cr7 O24 86.88(16) . . ?
O25 Cr7 O27 91.84(15) . . ?
O27 Cr7 O24 178.17(15) . . ?
F7 Cr8 F8 90.83(10) . . ?
F7 Cr8 O26 92.69(11) . . ?
F7 Cr8 O28 90.20(11) . . ?
F7 Cr8 O29 177.16(12) . . ?
F7 Cr8 O31 85.17(11) . . ?
F8 Cr8 O26 175.73(12) . . ?
F8 Cr8 O28 89.90(11) . . ?
F8 Cr8 O29 90.08(11) . . ?
F8 Cr8 O31 90.18(11) . . ?
O26 Cr8 O28 92.48(13) . . ?
O26 Cr8 O29 86.51(12) . . ?
O26 Cr8 O31 87.73(13) . . ?
O29 Cr8 O28 87.11(13) . . ?
O29 Cr8 O31 97.52(13) . . ?
O31 Cr8 O28 175.37(12) . . ?
Cr2 F1 Cr1 123.86(11) . . ?
Cr3 F2 Cr2 123.36(12) . . ?
Cr3 F3 Cr4 124.24(11) . . ?
Cr5 F4 Cr4 124.38(12) . . ?
Cr6 F5 Cr5 124.55(12) . . ?
Cr7 F6 Cr6 124.42(12) . . ?
Cr7 F7 Cr8 125.32(12) . . ?
Cr8 F8 Cr1 124.79(12) . . ?
C1 O1 Cr1 133.4(3) . . ?
C1 O2 Cr2 130.8(3) . . ?
C9 O3 Cr1 129.1(3) . . ?
C9 O4 Cr2 134.7(3) . . ?
C18 O5 Cr2 133.4(3) . . ?
C18 O6 Cr3 128.9(3) . . ?
C23 O7 Cr2 128.6(3) . . ?
C23 O8 Cr3 135.3(3) . . ?
C31 O9 Cr3 134.9(3) . . ?
C31 O10 Cr4 131.0(3) . . ?
C39 O11 Cr3 130.2(3) . . ?
C39 O12 Cr4 136.0(3) . . ?
C47 O13 Cr4 133.5(3) . . ?
C47 O14 Cr5 134.3(3) . . ?
C55 O15 Cr4 132.6(3) . . ?
C55 O16 Cr5 134.0(3) . . ?
C63 O17 Cr5 135.7(3) . . ?
C63 O18 Cr6 133.6(3) . . ?
C71 O19 Cr5 133.6(3) . . ?
C71 O20 Cr6 135.2(3) . . ?
C79 O21 Cr6 135.0(3) . . ?
C79 O22 Cr7 134.3(3) . . ?
C87 O23 Cr6 135.4(3) . . ?
C87 O24 Cr7 133.8(3) . . ?
C95 O25 Cr7 133.9(3) . . ?
C95 O26 Cr8 135.1(3) . . ?
C100 O27 Cr7 135.2(3) . . ?
C100 O28 Cr8 133.4(3) . . ?
C108 O29 Cr8 134.1(3) . . ?
C108 O30 Cr1 132.9(3) . . ?
C113 O31 Cr8 131.0(2) . . ?
C113 O32 Cr1 130.7(3) . . ?
O1 C1 C2 116.5(4) . . ?
O2 C1 O1 125.9(4) . . ?
O2 C1 C2 117.5(4) . . ?
C1 C2 C5 105.2(5) . . ?
C1 C2 C7 112.0(5) . . ?
C1 C2 C4 112.1(8) . . ?
C1 C2 C8 101.6(8) . . ?
C3 C2 C1 110.1(5) . . ?
C3 C2 C5 109.8(3) . . ?
C3 C2 C7 110.0(3) . . ?
C7 C2 C5 109.6(3) . . ?
C4 C2 C8 109.7(3) . . ?
C6 C2 C1 113.5(8) . . ?
C6 C2 C4 109.9(3) . . ?
C6 C2 C8 109.8(3) . . ?
O3 C9 C10 122.1(7) . . ?
O3 C9 C14 113.7(5) . . ?
O4 C9 O3 127.0(4) . . ?
O4 C9 C10 110.9(6) . . ?
O4 C9 C14 119.3(5) . . ?
O5 C18 O6 126.2(4) . . ?
O5 C18 C19 118.3(4) . . ?
O6 C18 C19 115.5(4) . . ?
C18 C19 C20 108.0(5) . . ?
C18 C19 C21 108.1(5) . . ?
C18 C19 C22 111.1(4) . . ?
C21 C19 C20 108.5(6) . . ?
C22 C19 C20 110.4(5) . . ?
C22 C19 C21 110.6(6) . . ?
O7 C23 C24 116.9(4) . . ?
O8 C23 O7 124.9(3) . . ?
O8 C23 C24 118.2(4) . . ?
C23 C24 C25 105.6(4) . . ?
C23 C24 C27 111.3(4) . . ?
C23 C24 C29 109.7(4) . . ?
C23 C24 C26 110.5(19) . . ?
C23 C24 C28 104(2) . . ?
C23 C24 C30 112(2) . . ?
C27 C24 C25 110.1(3) . . ?
C29 C24 C25 110.1(3) . . ?
C29 C24 C27 110.0(3) . . ?
C26 C24 C28 110.1(3) . . ?
C26 C24 C30 110.1(3) . . ?
C30 C24 C28 110.1(3) . . ?
O9 C31 C32 115.7(4) . . ?
O10 C31 O9 125.8(4) . . ?
O10 C31 C32 118.5(4) . . ?
C31 C32 C33 107.6(9) . . ?
C31 C32 C35 107.7(8) . . ?
C31 C32 C37 110.6(8) . . ?
C31 C32 C36 108.0(4) . . ?
C33 C32 C37 110.2(3) . . ?
C35 C32 C33 110.3(3) . . ?
C35 C32 C37 110.3(3) . . ?
C34 C32 C31 111.0(5) . . ?
C34 C32 C36 110.2(3) . . ?
C38 C32 C31 106.7(4) . . ?
C38 C32 C34 110.6(3) . . ?
C38 C32 C36 110.3(3) . . ?
O11 C39 C40 118.4(4) . . ?
O12 C39 O11 125.9(3) . . ?
O12 C39 C40 115.6(4) . . ?
C39 C40 C41 106.7(4) . . ?
C39 C40 C45 107.9(4) . . ?
C39 C40 C42 106.1(7) . . ?
C39 C40 C44 103.1(7) . . ?
C43 C40 C39 113.1(4) . . ?
C43 C40 C41 110.0(3) . . ?
C43 C40 C45 109.9(3) . . ?
C45 C40 C41 109.2(3) . . ?
C42 C40 C44 109.2(3) . . ?
C46 C40 C39 119.0(7) . . ?
C46 C40 C42 109.6(3) . . ?
C46 C40 C44 109.4(3) . . ?
O13 C47 O14 125.0(4) . . ?
O13 C47 C48 117.6(4) . . ?
O14 C47 C48 117.4(4) . . ?
C47 C48 C51 109.6(4) . . ?
C47 C48 C50 108.5(6) . . ?
C47 C48 C54 101.3(6) . . ?
C49 C48 C47 111.8(5) . . ?
C49 C48 C51 109.9(3) . . ?
C53 C48 C47 105.1(4) . . ?
C53 C48 C49 110.6(3) . . ?
C53 C48 C51 109.7(3) . . ?
C52 C48 C47 116.9(6) . . ?
C52 C48 C50 110.1(3) . . ?
C52 C48 C54 110.1(3) . . ?
C54 C48 C50 109.5(3) . . ?
O15 C55 C56 117.1(4) . . ?
O16 C55 O15 125.4(4) . . ?
O16 C55 C56 117.4(4) . . ?
C55 C56 C57 107.0(18) . . ?
C55 C56 C60 104.6(7) . . ?
C59 C56 C55 100.3(19) . . ?
C59 C56 C57 110.8(3) . . ?
C61 C56 C55 116.7(17) . . ?
C61 C56 C57 110.8(3) . . ?
C61 C56 C59 110.8(3) . . ?
C58 C56 C55 111.2(7) . . ?
C58 C56 C60 110.8(3) . . ?
C58 C56 C62 110.8(3) . . ?
C62 C56 C55 108.5(7) . . ?
C62 C56 C60 110.8(3) . . ?
O17 C63 C64 116.8(4) . . ?
O18 C63 O17 125.8(4) . . ?
O18 C63 C64 117.3(4) . . ?
C63 C64 C65 113.7(6) . . ?
C63 C64 C67 106.9(6) . . ?
C63 C64 C69 104.6(6) . . ?
C63 C64 C66 105.4(6) . . ?
C63 C64 C68 113.1(6) . . ?
C63 C64 C70 106.7(5) . . ?
C65 C64 C67 110.5(3) . . ?
C65 C64 C69 110.5(3) . . ?
C67 C64 C69 110.5(3) . . ?
C68 C64 C66 110.6(3) . . ?
C68 C64 C70 110.5(3) . . ?
C70 C64 C66 110.3(3) . . ?
O19 C71 O20 125.7(4) . . ?
O19 C71 C72 118.2(5) . . ?
O20 C71 C72 116.1(5) . . ?
C71 C72 C76 98.6(8) . . ?
C71 C72 C73 108.0(5) . . ?
C74 C72 C71 120.5(8) . . ?
C74 C72 C76 108.6(4) . . ?
C74 C72 C78 109.1(4) . . ?
C78 C72 C71 110.9(8) . . ?
C78 C72 C76 108.2(4) . . ?
C75 C72 C71 109.4(5) . . ?
C75 C72 C73 107.9(4) . . ?
C77 C72 C71 113.2(5) . . ?
C77 C72 C73 108.3(4) . . ?
C77 C72 C75 109.8(4) . . ?
O21 C79 O22 125.6(4) . . ?
O21 C79 C80 117.8(4) . . ?
O22 C79 C80 116.5(4) . . ?
C79 C80 C81 104.7(5) . . ?
C79 C80 C83 111.7(5) . . ?
C79 C80 C82 116.5(8) . . ?
C79 C80 C84 100.6(8) . . ?
C79 C80 C86 111.2(8) . . ?
C83 C80 C81 109.2(3) . . ?
C85 C80 C79 111.8(5) . . ?
C85 C80 C81 109.5(3) . . ?
C85 C80 C83 109.7(3) . . ?
C82 C80 C84 109.4(3) . . ?
C82 C80 C86 109.5(3) . . ?
C86 C80 C84 109.2(3) . . ?
O23 C87 O24 125.0(4) . . ?
O23 C87 C88 117.5(4) . . ?
O24 C87 C88 117.5(4) . . ?
C87 C88 C89 110.0(5) . . ?
C87 C88 C92 111.0(6) . . ?
C91 C88 C87 109.0(5) . . ?
C91 C88 C89 109.2(3) . . ?
C91 C88 C93 109.5(3) . . ?
C93 C88 C87 110.1(5) . . ?
C93 C88 C89 109.1(3) . . ?
C90 C88 C87 109.9(5) . . ?
C90 C88 C92 109.1(3) . . ?
C94 C88 C87 108.3(5) . . ?
C94 C88 C90 109.4(3) . . ?
C94 C88 C92 109.3(3) . . ?
O25 C95 C96 117.2(4) . . ?
O26 C95 O25 125.3(4) . . ?
O26 C95 C96 117.5(4) . . ?
C95 C96 C98 104.7(5) . . ?
C95 C96 C99 111.6(5) . . ?
C97 C96 C95 111.0(5) . . ?
C97 C96 C98 106.1(6) . . ?
C97 C96 C99 114.6(7) . . ?
C99 C96 C98 108.2(6) . . ?
O27 C100 C101 118.4(4) . . ?
O28 C100 O27 125.2(4) . . ?
O28 C100 C101 116.4(4) . . ?
C100 C101 C102 107.2(4) . . ?
C104 C101 C100 108.5(4) . . ?
C104 C101 C102 109.5(3) . . ?
C106 C101 C100 112.0(4) . . ?
C106 C101 C102 109.8(3) . . ?
C106 C101 C104 109.7(3) . . ?
C103 C101 C100 118.0(15) . . ?
C103 C101 C105 109.7(3) . . ?
C103 C101 C107 109.7(4) . . ?
C105 C101 C100 101.5(15) . . ?
C105 C101 C107 109.7(3) . . ?
C107 C101 C100 107.8(18) . . ?
O29 C108 O30 125.3(4) . . ?
O29 C108 C109 118.0(4) . . ?
O30 C108 C109 116.7(4) . . ?
C110 C109 C108 104.6(4) . . ?
C110 C109 C112 110.7(5) . . ?
C111 C109 C108 110.9(4) . . ?
C111 C109 C110 109.6(4) . . ?
C111 C109 C112 110.1(4) . . ?
C112 C109 C108 111.0(4) . . ?
O31 C113 C114 118.0(4) . . ?
O32 C113 O31 123.8(4) . . ?
O32 C113 C114 118.1(4) . . ?
C113 C114 C115 111.7(4) . . ?
C113 C114 C117 104.0(4) . . ?
C115 C114 C117 108.8(5) . . ?
C116 C114 C113 111.8(4) . . ?
C116 C114 C115 110.3(5) . . ?
C116 C114 C117 110.0(5) . . ?
C9 C10 C11 108.5(12) . . ?
C9 C10 C12 112.4(12) . . ?
C9 C10 C13 105.6(11) . . ?
C11 C10 C12 110.1(7) . . ?
C11 C10 C13 110.1(7) . . ?
C13 C10 C12 110.1(7) . . ?
C9 C14 C16 106.8(7) . . ?
C9 C14 C17 109.7(7) . . ?
C15 C14 C9 112.4(7) . . ?
C15 C14 C16 109.3(4) . . ?
C15 C14 C17 109.4(4) . . ?
C17 C14 C16 109.2(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 1.891
_oxdiff_exptl_absorpt_empirical_full_min 0.585
####################################################################### 
# 
# 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_exp_54_2_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859930'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_exp_54_2_200_00     
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        218 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT910_exp_54_2_200_00     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         56 Note  
RESPONSE: eduction 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. 
;
# end Validation Reply Form
_audit_creation_date             2018-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.23(Br2)'
_chemical_formula_sum            'C80 H144 Br0.46 Cr8 F8 O32'
_chemical_formula_weight         2222.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32Br1C80H120
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'
Br Br -0.2901 2.4595 '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                   34.8212(8)
_cell_length_b                   16.6141(3)
_cell_length_c                   44.6966(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.247(3)
_cell_angle_gamma                90
_cell_volume                     24100.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16745
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.4900
_cell_measurement_theta_min      3.3790
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85270
_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    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9280
_exptl_crystal_size_max          0.15
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            60002
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  18.08   0.38   28.77    --   17.70  58.00 -61.00   66
  2  ω    -56.00  91.82   0.38   28.77    --   17.70  60.00 -90.00  389
  3  ω    -19.00  90.06   0.38   28.77    --   17.70  57.00   0.00  287
;
_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      0.0022928000
_diffrn_orient_matrix_UB_12      0.0308500000
_diffrn_orient_matrix_UB_13      -0.0102052000
_diffrn_orient_matrix_UB_21      -0.0184311000
_diffrn_orient_matrix_UB_22      0.0182966000
_diffrn_orient_matrix_UB_23      -0.0000703000
_diffrn_orient_matrix_UB_31      0.0115086000
_diffrn_orient_matrix_UB_32      0.0231891000
_diffrn_orient_matrix_UB_33      0.0136248000
_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                16548
_reflns_number_total             22815
_reflns_odcompleteness_completeness 86.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.95
_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         0.935
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         22815
_refine_ls_number_restraints     1627
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.013
_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)+(0.0804P)²+88.3001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_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
 C37-C39 \\sim C37-C41 \\sim C39-C41 \\sim C40-C42 \\sim C40-C38 \\sim C42-C38
 with sigma of 0.004
 C36-C35 \\sim C36-C37 \\sim C36-C39 \\sim C36-C41 \\sim C36-C40 \\sim C36-C42
\\sim C36-C38
 with sigma of 0.002
 C73-C69 \\sim C73-C71 \\sim C69-C71 \\sim C72-C74 \\sim C72-C70 \\sim C74-C70
 with sigma of 0.004
 C68-C67 \\sim C68-C73 \\sim C68-C69 \\sim C68-C71 \\sim C68-C72 \\sim C68-C74
\\sim C68-C70
 with sigma of 0.002
 C49-C47 \\sim C49-C45 \\sim C47-C45 \\sim C46-C48 \\sim C46-C50 \\sim C48-C50
 with sigma of 0.004
 C44-C43 \\sim C44-C49 \\sim C44-C47 \\sim C44-C45 \\sim C44-C46 \\sim C44-C48
\\sim C44-C50
 with sigma of 0.002
 C34-C30 \\sim C34-C32 \\sim C30-C32 \\sim C29-C31 \\sim C29-C33 \\sim C31-C33
 with sigma of 0.004
 C28-C27 \\sim C28-C34 \\sim C28-C30 \\sim C28-C32 \\sim C28-C29 \\sim C28-C31
\\sim C28-C33
 with sigma of 0.002
 C19-C17 \\sim C19-C21 \\sim C17-C21 \\sim C16-C18 \\sim C16-C20 \\sim C18-C20
 with sigma of 0.004
 C15-C14 \\sim C15-C19 \\sim C15-C17 \\sim C15-C21 \\sim C15-C16 \\sim C15-C18
\\sim C15-C20
 with sigma of 0.002
 C56-C54 \\sim C56-C58 \\sim C54-C58 \\sim C57-C53 \\sim C57-C55 \\sim C53-C55
 with sigma of 0.004
 C52-C51 \\sim C52-C56 \\sim C52-C54 \\sim C52-C58 \\sim C52-C57 \\sim C52-C53
\\sim C52-C55
 with sigma of 0.002
 C89-C87 \\sim C89-C91 \\sim C87-C91 \\sim C92-C88 \\sim C92-C90 \\sim C88-C90
 with sigma of 0.004
 C86-C85 \\sim C86-C89 \\sim C86-C87 \\sim C86-C91 \\sim C86-C92 \\sim C86-C88
\\sim C86-C90
 with sigma of 0.002
 C63-C61 \\sim C63-C65 \\sim C61-C65 \\sim C62-C64 \\sim C62-C66 \\sim C64-C66
 with sigma of 0.004
 C60-C59 \\sim C60-C63 \\sim C60-C61 \\sim C60-C65 \\sim C60-C62 \\sim C60-C64
\\sim C60-C66
 with sigma of 0.002
 C5-C3 \\sim C5-C7 \\sim C3-C7 \\sim C8-C4 \\sim C8-C6 \\sim C4-C6
 with sigma of 0.004
 C2-C1 \\sim C2-C5 \\sim C2-C3 \\sim C2-C7 \\sim C2-C8 \\sim C2-C4 \\sim C2-C6
 with sigma of 0.002
 Br4-Br2 \\sim Br5-Br1
 with sigma of 0.002
 C110-C108 \\sim C110-C112 \\sim C108-C112 \\sim C109-C111 \\sim C109-C113
\\sim C111-C113
 with sigma of 0.004
 C107-C106 \\sim C107-C110 \\sim C107-C108 \\sim C107-C112 \\sim C107-C109
\\sim C107-C111 \\sim C107-
 C113
 with sigma of 0.002
 C99-C97 \\sim C99-C95 \\sim C97-C95 \\sim C98-C100 \\sim C98-C96 \\sim C100-C96
 with sigma of 0.004
 C94-C93 \\sim C94-C99 \\sim C94-C97 \\sim C94-C95 \\sim C94-C98 \\sim C94-C100
\\sim C94-C96
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C42 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C11 \\sim C10 \\sim C12 \\sim C13: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C5 \\sim C4 \\sim C8 \\sim C7 \\sim C2 \\sim C6 \\sim C3: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C92 \\sim C91 \\sim C86 \\sim C90 \\sim C89 \\sim C88 \\sim C87: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C61 \\sim C62 \\sim C60 \\sim C64 \\sim C63 \\sim C66 \\sim C65: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C45 \\sim C50 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C44: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C34 \\sim C28 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C29: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C58 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C52: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C68 \\sim C73 \\sim C74: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
Br4 \\sim Br5 \\sim Br2 \\sim Br1: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C18 \\sim C19 \\sim C20 \\sim C16 \\sim C17 \\sim C15 \\sim C21: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C113 \\sim C112 \\sim C111 \\sim C110 \\sim C107 \\sim C108 \\sim C109: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C98 \\sim C99 \\sim C100 \\sim C95 \\sim C96 \\sim C97 \\sim C94: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 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
 C68, C69, C71, C73, C70, C72, C74
 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
 C28, C30, C32, C34, C29, C31, C33
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C15, C17, C19, C21, C16, C18, C20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C52, C54, C56, C58, C53, C55, C57
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C86, C87, C89, C91, C88, C90, C92
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C60, C61, C63, C65, C62, C64, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C11, C10, C12, C13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C107, C108, C110, C112, C109, C111, C113
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C94, C95, C97, C99, C96, C98, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=
 Sof(C100)=Sof(H10M)=Sof(H10N)=Sof(H10O)=1-FVAR(1)
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=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(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(3)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(3)
 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(4)
 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(4)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-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)=FVAR(5)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(6)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(6)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=1-FVAR(7)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(7)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=1-FVAR(8)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(8)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(9)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(9)
 Sof(C109)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C111)=Sof(H11J)=Sof(H11K)=
 Sof(H11L)=Sof(C113)=Sof(H11M)=Sof(H11N)=Sof(H11O)=1-FVAR(10)
 Sof(C108)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C110)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C112)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(10)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(11)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(11)
 Sof(Br1)=Sof(Br5)=FVAR(12)
 Sof(Br2)=Sof(Br4)=FVAR(13)
6.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C103(H10A,H10B,H10C), C104(H10D,H10E,H10F), C105(H10G,H10H,H10I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C45(H45A,H45B,H45C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C),
 C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C95(H95A,H95B,
 H95C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C), C108(H10J,H10K,H10L),
 C110(H11D,H11E,H11F), C112(H11G,H11H,H11I), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
  C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C),
 C57(H57A,H57B,H57C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C96(H96A,H96B,H96C),
 C98(H98A,H98B,H98C), C100(H10M,H10N,H10O), C109(H10P,H10Q,H10R), C111(H11J,
 H11K,H11L), C113(H11M,H11N,H11O)
6.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C17(H17A,H17B,H17C)
;
_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 0.31162(2) 0.81810(4) 0.40958(2) 0.03431(16) Uani 1 1 d . . . . .
Cr2 Cr 0.38732(2) 0.95096(4) 0.41480(2) 0.03257(15) Uani 1 1 d . . . . .
Cr3 Cr 0.46974(2) 0.94765(4) 0.39098(2) 0.03585(16) Uani 1 1 d . . . . .
Cr4 Cr 0.51850(2) 0.80872(4) 0.36186(2) 0.03765(17) Uani 1 1 d . . . . .
Cr5 Cr 0.50179(2) 0.61248(4) 0.34097(2) 0.03701(16) Uani 1 1 d . . . . .
Cr6 Cr 0.42517(2) 0.48117(3) 0.33644(2) 0.02928(14) Uani 1 1 d . . . . .
Cr7 Cr 0.34079(2) 0.48476(4) 0.35812(2) 0.03129(15) Uani 1 1 d . . . . .
Cr8 Cr 0.30220(2) 0.61789(4) 0.39674(2) 0.03260(15) Uani 1 1 d . . . . .
F1 F 0.36747(6) 0.84395(12) 0.41588(5) 0.0330(5) Uani 1 1 d . . . . .
F2 F 0.41524(7) 0.91492(12) 0.38708(5) 0.0340(5) Uani 1 1 d . . . . .
F3 F 0.48526(7) 0.83894(12) 0.38609(5) 0.0339(5) Uani 1 1 d . . . . .
F4 F 0.48307(6) 0.71919(12) 0.34406(5) 0.0345(5) Uani 1 1 d . . . . .
F5 F 0.45984(6) 0.57186(12) 0.35489(5) 0.0342(5) Uani 1 1 d . . . . .
F6 F 0.37883(6) 0.53447(12) 0.34137(5) 0.0324(5) Uani 1 1 d . . . . .
F7 F 0.34608(6) 0.57605(12) 0.38552(5) 0.0327(5) Uani 1 1 d . . . . .
F8 F 0.31530(7) 0.72355(12) 0.38628(5) 0.0342(5) Uani 1 1 d . . . . .
O1 O 0.30471(9) 0.91349(18) 0.43295(8) 0.0495(8) Uani 1 1 d . . . . .
O2 O 0.36045(10) 0.99039(18) 0.44391(8) 0.0484(8) Uani 1 1 d . . . . .
O3 O 0.29163(9) 0.87958(18) 0.36949(7) 0.0479(7) Uani 1 1 d . . . . .
O4 O 0.33809(9) 0.97803(17) 0.37720(7) 0.0445(7) Uani 1 1 d . . . . .
O5 O 0.40507(10) 1.06220(16) 0.41337(8) 0.0481(8) Uani 1 1 d . . . . .
O6 O 0.45544(12) 1.06007(17) 0.39427(9) 0.0605(10) Uani 1 1 d . . . . .
O7 O 0.43553(9) 0.92237(18) 0.45242(6) 0.0412(7) Uani 1 1 d . . . . .
O8 O 0.48953(9) 0.92750(19) 0.43717(7) 0.0467(7) Uani 1 1 d . . . . .
O9 O 0.52426(11) 0.98892(18) 0.39617(9) 0.0594(9) Uani 1 1 d . . . . .
O10 O 0.55700(11) 0.8977(2) 0.37893(11) 0.0709(12) Uani 1 1 d . . . . .
O11 O 0.45102(11) 0.9638(2) 0.34450(8) 0.0549(9) Uani 1 1 d . . . . .
O12 O 0.48490(12) 0.87592(19) 0.32584(8) 0.0574(9) Uani 1 1 d . . . . .
O13 O 0.55274(11) 0.7815(2) 0.33684(10) 0.0654(10) Uani 1 1 d . . . . .
O14 O 0.54438(10) 0.65205(19) 0.32566(9) 0.0577(9) Uani 1 1 d . . . . .
O15 O 0.55424(10) 0.74419(19) 0.39799(8) 0.0555(9) Uani 1 1 d . . . . .
O16 O 0.54112(10) 0.61543(18) 0.38546(8) 0.0571(9) Uani 1 1 d . . . . .
O17 O 0.52244(10) 0.50412(18) 0.33826(10) 0.0620(10) Uani 1 1 d . . . . .
O18 O 0.47051(9) 0.41976(16) 0.33198(8) 0.0434(7) Uani 1 1 d . . . . .
O19 O 0.46387(10) 0.60803(18) 0.29608(7) 0.0470(7) Uani 1 1 d . . . . .
O20 O 0.41084(9) 0.52874(18) 0.29340(7) 0.0409(7) Uani 1 1 d . . . . .
O21 O 0.38975(8) 0.39013(16) 0.31562(7) 0.0383(6) Uani 1 1 d . . . . .
O22 O 0.33383(9) 0.39367(17) 0.32892(7) 0.0420(7) Uani 1 1 d . . . . .
O23 O 0.44240(8) 0.44121(15) 0.38083(7) 0.0357(6) Uani 1 1 d . . . . .
O24 O 0.38673(8) 0.43990(16) 0.39421(7) 0.0374(6) Uani 1 1 d . . . . .
O25 O 0.30365(9) 0.42766(18) 0.37495(8) 0.0480(8) Uani 1 1 d . . . . .
O26 O 0.28905(10) 0.51038(17) 0.40877(8) 0.0488(8) Uani 1 1 d . . . . .
O27 O 0.29425(9) 0.5361(2) 0.32449(7) 0.0509(8) Uani 1 1 d . . . . .
O28 O 0.26333(8) 0.60560(18) 0.35259(7) 0.0452(7) Uani 1 1 d . . . . .
O29 O 0.25565(9) 0.65757(17) 0.40732(8) 0.0455(7) Uani 1 1 d . . . . .
O30 O 0.25440(9) 0.79217(18) 0.40286(8) 0.0483(8) Uani 1 1 d . . . . .
O31 O 0.33955(9) 0.63092(17) 0.44132(7) 0.0431(7) Uani 1 1 d . . . . .
O32 O 0.33098(9) 0.76051(17) 0.45083(7) 0.0421(7) Uani 1 1 d . . . . .
C1 C 0.32693(14) 0.9724(3) 0.44621(10) 0.0429(10) Uani 1 1 d D . . . .
C2 C 0.31049(13) 1.0263(2) 0.46674(10) 0.0776(13) Uani 1 1 d D U . . .
C9 C 0.30462(14) 0.9447(3) 0.36196(10) 0.0425(10) Uani 1 1 d . . . . .
C10 C 0.2759(2) 0.9883(4) 0.33193(16) 0.0922(15) Uani 1 1 d . U . . .
C11 C 0.2614(3) 1.0641(5) 0.34409(18) 0.117(2) Uani 1 1 d . U . . .
H11A H 0.285346 1.095322 0.357375 0.176 Uiso 1 1 calc R . . . .
H11B H 0.244528 1.096695 0.325769 0.176 Uiso 1 1 calc R . . . .
H11C H 0.244910 1.048765 0.356933 0.176 Uiso 1 1 calc R . . . .
C12 C 0.2424(2) 0.9365(5) 0.31166(17) 0.110(2) Uani 1 1 d . U . . .
H12A H 0.226309 0.916799 0.324175 0.166 Uiso 1 1 calc R . . . .
H12B H 0.224440 0.967445 0.293222 0.166 Uiso 1 1 calc R . . . .
H12C H 0.254046 0.890700 0.304038 0.166 Uiso 1 1 calc R . . . .
C13 C 0.3008(2) 1.0188(5) 0.31231(16) 0.1004(17) Uani 1 1 d . U . . .
H13A H 0.323142 1.053373 0.325762 0.151 Uiso 1 1 calc R . . . .
H13B H 0.312351 0.972863 0.304688 0.151 Uiso 1 1 calc R . . . .
H13C H 0.282745 1.049609 0.293872 0.151 Uiso 1 1 calc R . . . .
C14 C 0.42821(14) 1.0950(2) 0.40128(11) 0.0423(10) Uani 1 1 d D . . . .
C15 C 0.42227(13) 1.1852(2) 0.39408(10) 0.0662(11) Uani 1 1 d D U . . .
C22 C 0.47209(13) 0.9082(2) 0.45618(10) 0.0364(9) Uani 1 1 d . . . . .
C23 C 0.49791(17) 0.8601(3) 0.48595(12) 0.0625(14) Uani 1 1 d . . . . .
C24 C 0.5440(2) 0.8794(5) 0.49563(18) 0.110(3) Uani 1 1 d . . . . .
H24A H 0.552783 0.867716 0.477611 0.164 Uiso 1 1 calc R . . . .
H24B H 0.548614 0.936499 0.501316 0.164 Uiso 1 1 calc R . . . .
H24C H 0.559847 0.846376 0.514141 0.164 Uiso 1 1 calc R . . . .
C25 C 0.4838(2) 0.8781(4) 0.51385(14) 0.093(2) Uani 1 1 d . . . . .
H25A H 0.489000 0.934851 0.519947 0.140 Uiso 1 1 calc GR . . . .
H25B H 0.499047 0.844025 0.532215 0.140 Uiso 1 1 calc GR . . . .
H25C H 0.454230 0.866972 0.507305 0.140 Uiso 1 1 calc GR . . . .
C26 C 0.4891(3) 0.7726(4) 0.47483(18) 0.114(3) Uani 1 1 d . . . . .
H26A H 0.498456 0.762934 0.456957 0.170 Uiso 1 1 calc R . . . .
H26B H 0.503713 0.736507 0.492659 0.170 Uiso 1 1 calc R . . . .
H26C H 0.459385 0.762428 0.467769 0.170 Uiso 1 1 calc R . . . .
C27 C 0.55417(13) 0.9637(3) 0.39069(11) 0.0442(10) Uani 1 1 d D . . . .
C28 C 0.59099(14) 1.0211(3) 0.39717(12) 0.0851(15) Uani 1 1 d D U . . .
C35 C 0.46040(14) 0.9325(3) 0.32264(10) 0.0446(11) Uani 1 1 d D . . . .
C36 C 0.44105(16) 0.9674(4) 0.28892(11) 0.0985(17) Uani 1 1 d D U . . .
C43 C 0.55987(13) 0.7188(3) 0.32485(11) 0.0426(10) Uani 1 1 d D . . . .
C44 C 0.58920(15) 0.7243(3) 0.30667(13) 0.0893(15) Uani 1 1 d D U . . .
C51 C 0.56059(12) 0.6704(3) 0.40349(10) 0.0426(10) Uani 1 1 d D . . . .
C52 C 0.59547(14) 0.6469(3) 0.43457(11) 0.0866(14) Uani 1 1 d D U . . .
C59 C 0.50661(13) 0.4355(2) 0.33485(11) 0.0425(10) Uani 1 1 d D . . . .
C60 C 0.53481(11) 0.3634(2) 0.33609(11) 0.0731(13) Uani 1 1 d D U . . .
C67 C 0.42909(13) 0.5770(3) 0.28150(10) 0.0411(10) Uani 1 1 d D . . . .
C68 C 0.40694(15) 0.5980(3) 0.24622(10) 0.0848(14) Uani 1 1 d D U . . .
C75 C 0.35342(12) 0.3700(2) 0.31175(9) 0.0320(8) Uani 1 1 d . . . . .
C76 C 0.33075(14) 0.3150(3) 0.28360(10) 0.0427(10) Uani 1 1 d . . . . .
C77 C 0.3078(2) 0.3722(4) 0.25620(14) 0.085(2) Uani 1 1 d . . . . .
H77A H 0.327660 0.406093 0.251179 0.127 Uiso 1 1 calc R . . . .
H77B H 0.291775 0.340852 0.237183 0.127 Uiso 1 1 calc R . . . .
H77C H 0.289149 0.406227 0.262668 0.127 Uiso 1 1 calc R . . . .
C78 C 0.29994(16) 0.2622(3) 0.29145(13) 0.0620(14) Uani 1 1 d . . . . .
H78A H 0.280801 0.296282 0.297317 0.093 Uiso 1 1 calc R . . . .
H78B H 0.284504 0.229659 0.272644 0.093 Uiso 1 1 calc R . . . .
H78C H 0.314687 0.226648 0.309457 0.093 Uiso 1 1 calc R . . . .
C79 C 0.36068(19) 0.2626(4) 0.27444(15) 0.0768(18) Uani 1 1 d . . . . .
H79A H 0.380413 0.296927 0.269421 0.115 Uiso 1 1 calc R . . . .
H79B H 0.375527 0.227022 0.292418 0.115 Uiso 1 1 calc R . . . .
H79C H 0.345345 0.230033 0.255605 0.115 Uiso 1 1 calc R . . . .
C80 C 0.42483(13) 0.4450(2) 0.40106(10) 0.0340(9) Uani 1 1 d . . . . .
C81 C 0.45171(15) 0.4619(3) 0.43615(11) 0.0500(12) Uani 1 1 d . . . . .
C82 C 0.4313(2) 0.4321(4) 0.45914(13) 0.093(2) Uani 1 1 d . . . . .
H82A H 0.403943 0.456430 0.453358 0.139 Uiso 1 1 calc R . . . .
H82B H 0.428632 0.373362 0.457647 0.139 Uiso 1 1 calc R . . . .
H82C H 0.448291 0.447310 0.481160 0.139 Uiso 1 1 calc R . . . .
C83 C 0.49444(19) 0.4248(4) 0.44467(15) 0.092(2) Uani 1 1 d . . . . .
H83A H 0.507082 0.444539 0.429723 0.137 Uiso 1 1 calc R . . . .
H83B H 0.511666 0.440021 0.466627 0.137 Uiso 1 1 calc R . . . .
H83C H 0.492006 0.366073 0.443115 0.137 Uiso 1 1 calc R . . . .
C84 C 0.45474(19) 0.5545(3) 0.43786(14) 0.0696(16) Uani 1 1 d . . . . .
H84A H 0.427107 0.577540 0.432343 0.104 Uiso 1 1 calc R . . . .
H84B H 0.471976 0.570974 0.459658 0.104 Uiso 1 1 calc R . . . .
H84C H 0.467044 0.573957 0.422658 0.104 Uiso 1 1 calc R . . . .
C85 C 0.28969(13) 0.4429(2) 0.39654(12) 0.0461(11) Uani 1 1 d D . . . .
C86 C 0.27290(17) 0.3719(3) 0.41008(15) 0.0979(18) Uani 1 1 d D U . . .
C93 C 0.26616(15) 0.5790(3) 0.32731(12) 0.0581(13) Uani 1 1 d D . . . .
C94 C 0.2307(2) 0.5983(6) 0.29542(15) 0.181(4) Uani 1 1 d D U . . .
C101 C 0.23864(13) 0.7252(3) 0.40491(11) 0.0434(10) Uani 1 1 d . . . . .
C102 C 0.19445(15) 0.7282(3) 0.40449(15) 0.0619(14) Uani 1 1 d . . . . .
C103 C 0.16746(16) 0.7669(4) 0.37269(18) 0.090(2) Uani 1 1 d . . . . .
H10A H 0.167147 0.732475 0.354795 0.135 Uiso 1 1 calc R . . . .
H10B H 0.139308 0.773166 0.372325 0.135 Uiso 1 1 calc R . . . .
H10C H 0.178662 0.819828 0.370607 0.135 Uiso 1 1 calc R . . . .
C104 C 0.1950(2) 0.7818(5) 0.4324(2) 0.114(3) Uani 1 1 d . . . . .
H10D H 0.167108 0.785109 0.432916 0.170 Uiso 1 1 calc R . . . .
H10E H 0.213671 0.758783 0.452630 0.170 Uiso 1 1 calc R . . . .
H10F H 0.204439 0.835775 0.429578 0.170 Uiso 1 1 calc R . . . .
C105 C 0.17898(18) 0.6430(4) 0.4074(2) 0.094(2) Uani 1 1 d . . . . .
H10G H 0.179043 0.610312 0.389185 0.141 Uiso 1 1 calc R . . . .
H10H H 0.197140 0.618329 0.427466 0.141 Uiso 1 1 calc R . . . .
H10I H 0.150899 0.646074 0.407462 0.141 Uiso 1 1 calc R . . . .
C106 C 0.34334(12) 0.6903(3) 0.45960(9) 0.0378(9) Uani 1 1 d D . . . .
C107 C 0.36246(12) 0.6734(2) 0.49584(8) 0.0634(11) Uani 1 1 d D U . . .
C3 C 0.3241(7) 1.1124(6) 0.4631(6) 0.0821(19) Uani 0.217(8) 1 d D U P A 1
H3A H 0.311293 1.129412 0.440698 0.123 Uiso 0.217(8) 1 calc R . P A 1
H3B H 0.315589 1.148718 0.476850 0.123 Uiso 0.217(8) 1 calc R . P A 1
H3C H 0.354162 1.114018 0.469543 0.123 Uiso 0.217(8) 1 calc R . P A 1
C5 C 0.3302(7) 0.9984(14) 0.5017(2) 0.0827(19) Uani 0.217(8) 1 d D U P A 1
H5A H 0.321241 0.943332 0.503652 0.124 Uiso 0.217(8) 1 calc R . P A 1
H5B H 0.360277 0.999591 0.508252 0.124 Uiso 0.217(8) 1 calc R . P A 1
H5C H 0.321704 1.034292 0.515559 0.124 Uiso 0.217(8) 1 calc R . P A 1
C7 C 0.26337(19) 1.0217(14) 0.4556(5) 0.0816(19) Uani 0.217(8) 1 d D U P A 1
H7A H 0.251206 1.039714 0.433201 0.122 Uiso 0.217(8) 1 calc R . P A 1
H7B H 0.255029 0.966042 0.457179 0.122 Uiso 0.217(8) 1 calc R . P A 1
H7C H 0.253777 1.056459 0.469137 0.122 Uiso 0.217(8) 1 calc R . P A 1
C17 C 0.4638(2) 1.2278(7) 0.4092(3) 0.068(2) Uani 0.371(8) 1 d D U P B 1
H17A H 0.470680 1.232357 0.432460 0.103 Uiso 0.371(8) 1 calc GR . P B 1
H17B H 0.462147 1.281640 0.399918 0.103 Uiso 0.371(8) 1 calc GR . P B 1
H17C H 0.485223 1.196597 0.405042 0.103 Uiso 0.371(8) 1 calc GR . P B 1
C19 C 0.3897(3) 1.2263(7) 0.4042(3) 0.0724(17) Uani 0.371(8) 1 d D U P B 1
H19A H 0.388202 1.283521 0.398622 0.109 Uiso 0.371(8) 1 calc R . P B 1
H19B H 0.362804 1.201076 0.393102 0.109 Uiso 0.371(8) 1 calc R . P B 1
H19C H 0.397074 1.220639 0.427473 0.109 Uiso 0.371(8) 1 calc R . P B 1
C21 C 0.4092(5) 1.1864(7) 0.35748(14) 0.0725(17) Uani 0.371(8) 1 d D U P B 1
H21A H 0.430275 1.159863 0.351257 0.109 Uiso 0.371(8) 1 calc R . P B 1
H21B H 0.382915 1.157810 0.347827 0.109 Uiso 0.371(8) 1 calc R . P B 1
H21C H 0.405877 1.242229 0.349917 0.109 Uiso 0.371(8) 1 calc R . P B 1
C30 C 0.6294(3) 0.9724(6) 0.4168(3) 0.090(2) Uani 0.589(12) 1 d D U P C 1
H30A H 0.631502 0.924578 0.404615 0.136 Uiso 0.589(12) 1 calc R . P C 1
H30B H 0.654070 1.005745 0.421144 0.136 Uiso 0.589(12) 1 calc R . P C 1
H30C H 0.627230 0.955706 0.437150 0.136 Uiso 0.589(12) 1 calc R . P C 1
C32 C 0.5868(3) 1.0966(5) 0.4156(3) 0.091(2) Uani 0.589(12) 1 d D U P C 1
H32A H 0.585906 1.080832 0.436473 0.136 Uiso 0.589(12) 1 calc R . P C 1
H32B H 0.610462 1.132123 0.418899 0.136 Uiso 0.589(12) 1 calc R . P C 1
H32C H 0.561345 1.125124 0.403217 0.136 Uiso 0.589(12) 1 calc R . P C 1
C34 C 0.5925(4) 1.0439(7) 0.36426(18) 0.091(2) Uani 0.589(12) 1 d D U P C 1
H34A H 0.595153 0.995053 0.352900 0.137 Uiso 0.589(12) 1 calc R . P C 1
H34B H 0.567055 1.072165 0.351609 0.137 Uiso 0.589(12) 1 calc R . P C 1
H34C H 0.616172 1.079164 0.367292 0.137 Uiso 0.589(12) 1 calc R . P C 1
C37 C 0.4107(3) 1.0357(5) 0.2862(2) 0.103(2) Uani 0.664(7) 1 d D U P D 1
H37A H 0.399564 1.055041 0.263993 0.155 Uiso 0.664(7) 1 calc R . P D 1
H37B H 0.388141 1.016006 0.292433 0.155 Uiso 0.664(7) 1 calc R . P D 1
H37C H 0.424912 1.079867 0.300442 0.155 Uiso 0.664(7) 1 calc R . P D 1
C39 C 0.4183(3) 0.8991(5) 0.2667(2) 0.106(2) Uani 0.664(7) 1 d D U P D 1
H39A H 0.437462 0.854790 0.268197 0.160 Uiso 0.664(7) 1 calc R . P D 1
H39B H 0.395749 0.879962 0.273066 0.160 Uiso 0.664(7) 1 calc R . P D 1
H39C H 0.407015 0.918772 0.244515 0.160 Uiso 0.664(7) 1 calc R . P D 1
C41 C 0.4752(2) 0.9975(6) 0.2779(2) 0.101(2) Uani 0.664(7) 1 d D U P D 1
H41A H 0.494751 0.953737 0.279624 0.152 Uiso 0.664(7) 1 calc R . P D 1
H41B H 0.463144 1.015404 0.255541 0.152 Uiso 0.664(7) 1 calc R . P D 1
H41C H 0.489571 1.042558 0.291495 0.152 Uiso 0.664(7) 1 calc R . P D 1
C45 C 0.5618(2) 0.7439(5) 0.27228(18) 0.0988(19) Uani 0.698(6) 1 d D U P E 1
H45A H 0.541457 0.700845 0.263866 0.148 Uiso 0.698(6) 1 calc R . P E 1
H45B H 0.547484 0.794949 0.271833 0.148 Uiso 0.698(6) 1 calc R . P E 1
H45C H 0.578712 0.748458 0.258989 0.148 Uiso 0.698(6) 1 calc R . P E 1
C47 C 0.6112(2) 0.6451(4) 0.3070(2) 0.0938(18) Uani 0.698(6) 1 d D U P E 1
H47A H 0.590869 0.602179 0.298628 0.141 Uiso 0.698(6) 1 calc R . P E 1
H47B H 0.627999 0.649904 0.293605 0.141 Uiso 0.698(6) 1 calc R . P E 1
H47C H 0.629083 0.632219 0.329098 0.141 Uiso 0.698(6) 1 calc R . P E 1
C49 C 0.6207(2) 0.7911(5) 0.3197(2) 0.0935(18) Uani 0.698(6) 1 d D U P E 1
H49A H 0.606373 0.842045 0.319410 0.140 Uiso 0.698(6) 1 calc R . P E 1
H49B H 0.638509 0.778300 0.341751 0.140 Uiso 0.698(6) 1 calc R . P E 1
H49C H 0.637425 0.795985 0.306258 0.140 Uiso 0.698(6) 1 calc R . P E 1
C54 C 0.6087(4) 0.5607(5) 0.4310(3) 0.094(2) Uani 0.484(7) 1 d D U P F 1
H54A H 0.618129 0.558100 0.412817 0.142 Uiso 0.484(7) 1 calc R . P F 1
H54B H 0.631199 0.544675 0.450668 0.142 Uiso 0.484(7) 1 calc R . P F 1
H54C H 0.585273 0.524285 0.427096 0.142 Uiso 0.484(7) 1 calc R . P F 1
C56 C 0.5808(3) 0.6509(8) 0.4629(2) 0.0918(18) Uani 0.484(7) 1 d D U P F 1
H56A H 0.557325 0.614488 0.458948 0.138 Uiso 0.484(7) 1 calc R . P F 1
H56B H 0.603278 0.634598 0.482539 0.138 Uiso 0.484(7) 1 calc R . P F 1
H56C H 0.572391 0.706043 0.465234 0.138 Uiso 0.484(7) 1 calc R . P F 1
C58 C 0.6321(3) 0.7034(7) 0.4405(3) 0.094(2) Uani 0.484(7) 1 d D U P F 1
H58A H 0.641393 0.700665 0.422307 0.141 Uiso 0.484(7) 1 calc R . P F 1
H58B H 0.623726 0.758670 0.442864 0.141 Uiso 0.484(7) 1 calc R . P F 1
H58C H 0.654614 0.687225 0.460169 0.141 Uiso 0.484(7) 1 calc R . P F 1
C61 C 0.5435(5) 0.3030(9) 0.3638(3) 0.0784(19) Uani 0.314(11) 1 d D U P G 1
H61A H 0.561803 0.260536 0.361480 0.118 Uiso 0.314(11) 1 calc R . P G 1
H61B H 0.556751 0.330820 0.384261 0.118 Uiso 0.314(11) 1 calc R . P G 1
H61C H 0.517530 0.279034 0.363168 0.118 Uiso 0.314(11) 1 calc R . P G 1
C63 C 0.5753(3) 0.4000(10) 0.3359(4) 0.072(2) Uani 0.314(11) 1 d D U P G 1
H63A H 0.569291 0.438448 0.318193 0.108 Uiso 0.314(11) 1 calc R . P G 1
H63B H 0.589385 0.427899 0.356326 0.108 Uiso 0.314(11) 1 calc R . P G 1
H63C H 0.593074 0.357101 0.333239 0.108 Uiso 0.314(11) 1 calc R . P G 1
C65 C 0.5115(4) 0.3224(10) 0.3037(3) 0.080(2) Uani 0.314(11) 1 d D U P G 1
H65A H 0.506231 0.361816 0.286355 0.120 Uiso 0.314(11) 1 calc R . P G 1
H65B H 0.528223 0.278249 0.300444 0.120 Uiso 0.314(11) 1 calc R . P G 1
H65C H 0.485283 0.301155 0.303726 0.120 Uiso 0.314(11) 1 calc R . P G 1
C69 C 0.3675(2) 0.6421(5) 0.2437(2) 0.0949(17) Uani 0.793(6) 1 d D U P H 1
H69A H 0.350901 0.607792 0.252158 0.142 Uiso 0.793(6) 1 calc R . P H 1
H69B H 0.374491 0.692073 0.256150 0.142 Uiso 0.793(6) 1 calc R . P H 1
H69C H 0.351733 0.654788 0.221145 0.142 Uiso 0.793(6) 1 calc R . P H 1
C71 C 0.3956(2) 0.5211(4) 0.22635(17) 0.0917(17) Uani 0.793(6) 1 d D U P H 1
H71A H 0.378986 0.486518 0.234730 0.138 Uiso 0.793(6) 1 calc R . P H 1
H71B H 0.379668 0.534716 0.203927 0.138 Uiso 0.793(6) 1 calc R . P H 1
H71C H 0.420758 0.492580 0.227630 0.138 Uiso 0.793(6) 1 calc R . P H 1
C73 C 0.4327(2) 0.6514(4) 0.23305(18) 0.0874(17) Uani 0.793(6) 1 d D U P H 1
H73A H 0.417145 0.663138 0.210386 0.131 Uiso 0.793(6) 1 calc R . P H 1
H73B H 0.439196 0.701822 0.245227 0.131 Uiso 0.793(6) 1 calc R . P H 1
H73C H 0.458327 0.623511 0.235082 0.131 Uiso 0.793(6) 1 calc R . P H 1
C87 C 0.2872(5) 0.2900(6) 0.4020(4) 0.104(2) Uani 0.332(7) 1 d D U P I 1
H87A H 0.280392 0.286040 0.378808 0.156 Uiso 0.332(7) 1 calc R . P I 1
H87B H 0.317052 0.284896 0.413099 0.156 Uiso 0.332(7) 1 calc R . P I 1
H87C H 0.273241 0.246818 0.409076 0.156 Uiso 0.332(7) 1 calc R . P I 1
C89 C 0.2263(2) 0.3814(10) 0.3923(4) 0.104(2) Uani 0.332(7) 1 d D U P I 1
H89A H 0.217396 0.433747 0.397560 0.155 Uiso 0.332(7) 1 calc R . P I 1
H89B H 0.219885 0.378045 0.369108 0.155 Uiso 0.332(7) 1 calc R . P I 1
H89C H 0.211755 0.338382 0.398903 0.155 Uiso 0.332(7) 1 calc R . P I 1
C91 C 0.2834(6) 0.3789(10) 0.4464(2) 0.105(2) Uani 0.332(7) 1 d D U P I 1
H91A H 0.274132 0.431356 0.451320 0.157 Uiso 0.332(7) 1 calc R . P I 1
H91B H 0.269401 0.335959 0.453558 0.157 Uiso 0.332(7) 1 calc R . P I 1
H91C H 0.313213 0.374037 0.457581 0.157 Uiso 0.332(7) 1 calc R . P I 1
C95 C 0.2003(6) 0.5402(11) 0.3024(5) 0.185(5) Uani 0.360(9) 1 d D U P J 1
H95A H 0.197948 0.554417 0.322940 0.277 Uiso 0.360(9) 1 calc R . P J 1
H95B H 0.173135 0.544473 0.285215 0.277 Uiso 0.360(9) 1 calc R . P J 1
H95C H 0.210409 0.484871 0.303396 0.277 Uiso 0.360(9) 1 calc R . P J 1
C97 C 0.2344(7) 0.5761(13) 0.2630(3) 0.183(5) Uani 0.360(9) 1 d D U P J 1
H97A H 0.244367 0.520669 0.263961 0.275 Uiso 0.360(9) 1 calc R . P J 1
H97B H 0.207345 0.580834 0.245814 0.275 Uiso 0.360(9) 1 calc R . P J 1
H97C H 0.253863 0.612783 0.258765 0.275 Uiso 0.360(9) 1 calc R . P J 1
C99 C 0.2150(7) 0.6856(8) 0.2941(5) 0.183(5) Uani 0.360(9) 1 d D U P J 1
H99A H 0.212629 0.699460 0.314709 0.275 Uiso 0.360(9) 1 calc R . P J 1
H99B H 0.234400 0.722428 0.289885 0.275 Uiso 0.360(9) 1 calc R . P J 1
H99C H 0.187882 0.690479 0.276934 0.275 Uiso 0.360(9) 1 calc R . P J 1
C108 C 0.3336(3) 0.6172(6) 0.5052(2) 0.0693(16) Uani 0.642(16) 1 d D U P K 1
H10J H 0.345523 0.606010 0.528314 0.104 Uiso 0.642(16) 1 calc R . P K 1
H10K H 0.306696 0.643048 0.500102 0.104 Uiso 0.642(16) 1 calc R . P K 1
H10L H 0.330247 0.566580 0.493275 0.104 Uiso 0.642(16) 1 calc R . P K 1
C110 C 0.3679(3) 0.7535(4) 0.5142(2) 0.0687(17) Uani 0.642(16) 1 d D U P K 1
H11D H 0.380102 0.743202 0.537314 0.103 Uiso 0.642(16) 1 calc R . P K 1
H11E H 0.386116 0.789000 0.507818 0.103 Uiso 0.642(16) 1 calc R . P K 1
H11F H 0.341010 0.779433 0.509106 0.103 Uiso 0.642(16) 1 calc R . P K 1
C112 C 0.4046(2) 0.6329(7) 0.5029(2) 0.0727(17) Uani 0.642(16) 1 d D U P K 1
H11G H 0.417306 0.621658 0.525902 0.109 Uiso 0.642(16) 1 calc R . P K 1
H11H H 0.400770 0.582436 0.490816 0.109 Uiso 0.642(16) 1 calc R . P K 1
H11I H 0.422449 0.668938 0.496384 0.109 Uiso 0.642(16) 1 calc R . P K 1
C4 C 0.3417(2) 1.0920(4) 0.48375(19) 0.0823(16) Uani 0.783(8) 1 d D U P A 2
H4A H 0.367198 1.066970 0.498059 0.123 Uiso 0.783(8) 1 calc R . P A 2
H4B H 0.347546 1.124941 0.467732 0.123 Uiso 0.783(8) 1 calc R . P A 2
H4C H 0.330174 1.126101 0.496334 0.123 Uiso 0.783(8) 1 calc R . P A 2
C6 C 0.3022(2) 0.9720(4) 0.49152(17) 0.0815(16) Uani 0.783(8) 1 d D U P A 2
H6A H 0.282231 0.930303 0.480389 0.122 Uiso 0.783(8) 1 calc R . P A 2
H6B H 0.327973 0.946670 0.505211 0.122 Uiso 0.783(8) 1 calc R . P A 2
H6C H 0.291027 1.004500 0.504793 0.122 Uiso 0.783(8) 1 calc R . P A 2
C8 C 0.2702(2) 1.0637(5) 0.44415(17) 0.0884(17) Uani 0.783(8) 1 d D U P A 2
H8A H 0.250639 1.020895 0.433513 0.133 Uiso 0.783(8) 1 calc R . P A 2
H8B H 0.258339 1.097710 0.456554 0.133 Uiso 0.783(8) 1 calc R . P A 2
H8C H 0.275710 1.096550 0.427952 0.133 Uiso 0.783(8) 1 calc R . P A 2
C16 C 0.4606(2) 1.2233(5) 0.3910(2) 0.0691(15) Uani 0.629(8) 1 d D U P B 2
H16A H 0.483689 1.219128 0.411582 0.104 Uiso 0.629(8) 1 calc R . P B 2
H16B H 0.467533 1.195141 0.374389 0.104 Uiso 0.629(8) 1 calc R . P B 2
H16C H 0.455143 1.280135 0.385136 0.104 Uiso 0.629(8) 1 calc R . P B 2
C18 C 0.4118(3) 1.2270(4) 0.42071(18) 0.0663(16) Uani 0.629(8) 1 d D U P B 2
H18A H 0.387224 1.202138 0.422507 0.099 Uiso 0.629(8) 1 calc R . P B 2
H18B H 0.435022 1.221348 0.441144 0.099 Uiso 0.629(8) 1 calc R . P B 2
H18C H 0.406554 1.284199 0.415532 0.099 Uiso 0.629(8) 1 calc R . P B 2
C20 C 0.3856(2) 1.1907(5) 0.36238(16) 0.0789(18) Uani 0.629(8) 1 d D U P B 2
H20A H 0.361399 1.165877 0.364880 0.118 Uiso 0.629(8) 1 calc R . P B 2
H20B H 0.379750 1.247307 0.356342 0.118 Uiso 0.629(8) 1 calc R . P B 2
H20C H 0.392140 1.162313 0.345596 0.118 Uiso 0.629(8) 1 calc R . P B 2
C29 C 0.6316(3) 0.9794(8) 0.4002(4) 0.090(2) Uani 0.411(12) 1 d D U P C 2
H29A H 0.628160 0.950620 0.380229 0.135 Uiso 0.411(12) 1 calc R . P C 2
H29B H 0.653422 1.019834 0.404202 0.135 Uiso 0.411(12) 1 calc R . P C 2
H29C H 0.639276 0.941056 0.418068 0.135 Uiso 0.411(12) 1 calc R . P C 2
C31 C 0.5955(5) 1.0668(9) 0.4282(3) 0.091(2) Uani 0.411(12) 1 d D U P C 2
H31A H 0.569321 1.092960 0.425794 0.136 Uiso 0.411(12) 1 calc R . P C 2
H31B H 0.602955 1.028929 0.446201 0.136 Uiso 0.411(12) 1 calc R . P C 2
H31C H 0.617101 1.107708 0.432334 0.136 Uiso 0.411(12) 1 calc R . P C 2
C33 C 0.5770(4) 1.0783(8) 0.3681(3) 0.091(2) Uani 0.411(12) 1 d D U P C 2
H33A H 0.551053 1.104263 0.366616 0.136 Uiso 0.411(12) 1 calc R . P C 2
H33B H 0.598108 1.119459 0.370808 0.136 Uiso 0.411(12) 1 calc R . P C 2
H33C H 0.572790 1.047595 0.348480 0.136 Uiso 0.411(12) 1 calc R . P C 2
C38 C 0.3956(3) 0.9859(11) 0.2816(4) 0.103(2) Uani 0.336(7) 1 d D U P D 2
H38A H 0.392630 1.013699 0.300009 0.155 Uiso 0.336(7) 1 calc R . P D 2
H38B H 0.385172 1.020394 0.262598 0.155 Uiso 0.336(7) 1 calc R . P D 2
H38C H 0.379947 0.935540 0.277637 0.155 Uiso 0.336(7) 1 calc R . P D 2
C40 C 0.4454(5) 0.9243(10) 0.2602(3) 0.104(2) Uani 0.336(7) 1 d D U P D 2
H40A H 0.431109 0.955133 0.240627 0.156 Uiso 0.336(7) 1 calc R . P D 2
H40B H 0.474611 0.919466 0.263323 0.156 Uiso 0.336(7) 1 calc R . P D 2
H40C H 0.433139 0.870487 0.258225 0.156 Uiso 0.336(7) 1 calc R . P D 2
C42 C 0.4647(5) 1.0468(7) 0.2941(4) 0.101(2) Uani 0.336(7) 1 d D U P D 2
H42A H 0.462073 1.075050 0.312572 0.152 Uiso 0.336(7) 1 calc R . P D 2
H42B H 0.493811 1.035964 0.298298 0.152 Uiso 0.336(7) 1 calc R . P D 2
H42C H 0.453273 1.080415 0.274914 0.152 Uiso 0.336(7) 1 calc R . P D 2
C46 C 0.5817(5) 0.6662(8) 0.2789(3) 0.095(2) Uani 0.302(6) 1 d D U P E 2
H46A H 0.602362 0.675203 0.269038 0.142 Uiso 0.302(6) 1 calc R . P E 2
H46B H 0.583924 0.610748 0.286826 0.142 Uiso 0.302(6) 1 calc R . P E 2
H46C H 0.554126 0.675067 0.262850 0.142 Uiso 0.302(6) 1 calc R . P E 2
C48 C 0.6295(3) 0.7028(11) 0.3335(3) 0.095(2) Uani 0.302(6) 1 d D U P E 2
H48A H 0.634422 0.740205 0.351443 0.142 Uiso 0.302(6) 1 calc R . P E 2
H48B H 0.627877 0.647728 0.340776 0.142 Uiso 0.302(6) 1 calc R . P E 2
H48C H 0.652207 0.706614 0.325492 0.142 Uiso 0.302(6) 1 calc R . P E 2
C50 C 0.5922(5) 0.8096(5) 0.2953(4) 0.094(2) Uani 0.302(6) 1 d D U P E 2
H50A H 0.597025 0.847207 0.313194 0.140 Uiso 0.302(6) 1 calc R . P E 2
H50B H 0.615117 0.812877 0.287535 0.140 Uiso 0.302(6) 1 calc R . P E 2
H50C H 0.566440 0.823666 0.277872 0.140 Uiso 0.302(6) 1 calc R . P E 2
C53 C 0.6290(3) 0.6045(7) 0.4259(3) 0.0936(19) Uani 0.516(7) 1 d D U P F 2
H53A H 0.639666 0.641337 0.413694 0.140 Uiso 0.516(7) 1 calc R . P F 2
H53B H 0.651426 0.588300 0.445656 0.140 Uiso 0.516(7) 1 calc R . P F 2
H53C H 0.617358 0.556749 0.412962 0.140 Uiso 0.516(7) 1 calc R . P F 2
C55 C 0.5787(3) 0.5897(7) 0.4537(2) 0.0928(19) Uani 0.516(7) 1 d D U P F 2
H55A H 0.557190 0.617108 0.459179 0.139 Uiso 0.516(7) 1 calc R . P F 2
H55B H 0.567015 0.541942 0.440729 0.139 Uiso 0.516(7) 1 calc R . P F 2
H55C H 0.601082 0.573493 0.473424 0.139 Uiso 0.516(7) 1 calc R . P F 2
C57 C 0.6136(3) 0.7212(5) 0.4549(2) 0.095(2) Uani 0.516(7) 1 d D U P F 2
H57A H 0.592074 0.748387 0.460460 0.142 Uiso 0.516(7) 1 calc R . P F 2
H57B H 0.636002 0.704891 0.474646 0.142 Uiso 0.516(7) 1 calc R . P F 2
H57C H 0.624350 0.758150 0.442748 0.142 Uiso 0.516(7) 1 calc R . P F 2
C62 C 0.5526(2) 0.3428(6) 0.37213(15) 0.0758(18) Uani 0.686(11) 1 d D U P G 2
H62A H 0.530130 0.329129 0.379469 0.114 Uiso 0.686(11) 1 calc R . P G 2
H62B H 0.571379 0.296759 0.375619 0.114 Uiso 0.686(11) 1 calc R . P G 2
H62C H 0.567782 0.389280 0.384215 0.114 Uiso 0.686(11) 1 calc R . P G 2
C64 C 0.5697(2) 0.3850(5) 0.3242(2) 0.0725(17) Uani 0.686(11) 1 d D U P G 2
H64A H 0.586816 0.337356 0.325383 0.109 Uiso 0.686(11) 1 calc R . P G 2
H64B H 0.557904 0.403532 0.301852 0.109 Uiso 0.686(11) 1 calc R . P G 2
H64C H 0.586685 0.427854 0.337609 0.109 Uiso 0.686(11) 1 calc R . P G 2
C66 C 0.5100(2) 0.2912(5) 0.3173(2) 0.0838(18) Uani 0.686(11) 1 d D U P G 2
H66A H 0.487876 0.278274 0.325146 0.126 Uiso 0.686(11) 1 calc R . P G 2
H66B H 0.498017 0.304830 0.294389 0.126 Uiso 0.686(11) 1 calc R . P G 2
H66C H 0.528252 0.244641 0.320230 0.126 Uiso 0.686(11) 1 calc R . P G 2
C70 C 0.3619(3) 0.5753(14) 0.2290(5) 0.091(2) Uani 0.207(6) 1 d D U P H 2
H70A H 0.352761 0.593395 0.206621 0.136 Uiso 0.207(6) 1 calc R . P H 2
H70B H 0.358849 0.516744 0.229568 0.136 Uiso 0.207(6) 1 calc R . P H 2
H70C H 0.345042 0.601178 0.239687 0.136 Uiso 0.207(6) 1 calc R . P H 2
C72 C 0.4336(6) 0.5475(12) 0.2329(5) 0.0894(19) Uani 0.207(6) 1 d D U P H 2
H72A H 0.462617 0.561825 0.243869 0.134 Uiso 0.207(6) 1 calc R . P H 2
H72B H 0.429684 0.490289 0.236331 0.134 Uiso 0.207(6) 1 calc R . P H 2
H72C H 0.425581 0.557834 0.209821 0.134 Uiso 0.207(6) 1 calc R . P H 2
C74 C 0.4127(7) 0.6867(5) 0.2403(6) 0.090(2) Uani 0.207(6) 1 d D U P H 2
H74A H 0.441661 0.701628 0.251313 0.134 Uiso 0.207(6) 1 calc R . P H 2
H74B H 0.404871 0.696091 0.217175 0.134 Uiso 0.207(6) 1 calc R . P H 2
H74C H 0.395321 0.719492 0.248512 0.134 Uiso 0.207(6) 1 calc R . P H 2
C88 C 0.2600(3) 0.3024(5) 0.3858(2) 0.105(2) Uani 0.668(7) 1 d D U P I 2
H88A H 0.283559 0.286055 0.380133 0.158 Uiso 0.668(7) 1 calc R . P I 2
H88B H 0.250850 0.256636 0.395359 0.158 Uiso 0.668(7) 1 calc R . P I 2
H88C H 0.237438 0.320088 0.366456 0.158 Uiso 0.668(7) 1 calc R . P I 2
C90 C 0.2363(3) 0.3981(5) 0.4192(3) 0.102(2) Uani 0.668(7) 1 d D U P I 2
H90A H 0.226168 0.351896 0.427780 0.152 Uiso 0.668(7) 1 calc R . P I 2
H90B H 0.245253 0.440481 0.435555 0.152 Uiso 0.668(7) 1 calc R . P I 2
H90C H 0.214260 0.418788 0.400150 0.152 Uiso 0.668(7) 1 calc R . P I 2
C92 C 0.3088(3) 0.3450(6) 0.4402(2) 0.108(2) Uani 0.668(7) 1 d D U P I 2
H92A H 0.332089 0.328315 0.434258 0.162 Uiso 0.668(7) 1 calc R . P I 2
H92B H 0.317345 0.389876 0.455467 0.162 Uiso 0.668(7) 1 calc R . P I 2
H92C H 0.300031 0.299689 0.450245 0.162 Uiso 0.668(7) 1 calc R . P I 2
C96 C 0.2119(4) 0.5196(8) 0.2776(3) 0.184(5) Uani 0.640(9) 1 d D U P J 2
H96A H 0.233625 0.487633 0.274206 0.277 Uiso 0.640(9) 1 calc R . P J 2
H96B H 0.199622 0.488688 0.290534 0.277 Uiso 0.640(9) 1 calc R . P J 2
H96C H 0.190653 0.532722 0.256831 0.277 Uiso 0.640(9) 1 calc R . P J 2
C98 C 0.2502(4) 0.6466(9) 0.2750(3) 0.187(5) Uani 0.640(9) 1 d D U P J 2
H98A H 0.271855 0.614211 0.271648 0.280 Uiso 0.640(9) 1 calc R . P J 2
H98B H 0.229016 0.659690 0.254202 0.280 Uiso 0.640(9) 1 calc R . P J 2
H98C H 0.262240 0.696404 0.286248 0.280 Uiso 0.640(9) 1 calc R . P J 2
C100 C 0.1965(4) 0.6489(8) 0.3008(3) 0.183(5) Uani 0.640(9) 1 d D U P J 2
H10M H 0.174638 0.659875 0.280123 0.274 Uiso 0.640(9) 1 calc R . P J 2
H10N H 0.185118 0.618994 0.314596 0.274 Uiso 0.640(9) 1 calc R . P J 2
H10O H 0.208225 0.699806 0.311213 0.274 Uiso 0.640(9) 1 calc R . P J 2
C109 C 0.3230(3) 0.6496(11) 0.5017(4) 0.0676(17) Uani 0.358(16) 1 d D U P K 2
H10P H 0.309990 0.603756 0.487965 0.101 Uiso 0.358(16) 1 calc R . P K 2
H10Q H 0.330121 0.634549 0.524263 0.101 Uiso 0.358(16) 1 calc R . P K 2
H10R H 0.303921 0.695218 0.496581 0.101 Uiso 0.358(16) 1 calc R . P K 2
C111 C 0.3834(5) 0.7453(7) 0.5172(3) 0.0691(19) Uani 0.358(16) 1 d D U P K 2
H11J H 0.394464 0.728158 0.539707 0.104 Uiso 0.358(16) 1 calc R . P K 2
H11K H 0.405860 0.765291 0.510940 0.104 Uiso 0.358(16) 1 calc R . P K 2
H11L H 0.363138 0.788286 0.514582 0.104 Uiso 0.358(16) 1 calc R . P K 2
C113 C 0.3921(5) 0.6013(8) 0.5027(3) 0.0702(19) Uani 0.358(16) 1 d D U P K 2
H11M H 0.378418 0.556023 0.488950 0.105 Uiso 0.358(16) 1 calc R . P K 2
H11N H 0.416759 0.616462 0.498287 0.105 Uiso 0.358(16) 1 calc R . P K 2
H11O H 0.400140 0.585579 0.525290 0.105 Uiso 0.358(16) 1 calc R . P K 2
Br1 Br 0.3957(6) 0.7517(16) 0.3288(9) 0.321(8) Uani 0.099(3) 1 d D U P L 1
Br2 Br 0.3846(6) 0.7373(11) 0.3482(6) 0.318(8) Uani 0.130(4) 1 d D U P M 2
Br4 Br 0.3569(6) 0.8327(11) 0.3160(6) 0.323(8) Uani 0.130(4) 1 d D U P M 2
Br5 Br 0.3304(7) 0.7557(15) 0.3125(8) 0.323(8) Uani 0.099(3) 1 d D U P L 1


_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 1.910(2) . ?
Cr1 F8 1.914(2) . ?
Cr1 O1 1.960(3) . ?
Cr1 O3 1.958(3) . ?
Cr1 O30 1.952(3) . ?
Cr1 O32 1.967(3) . ?
Cr2 F1 1.914(2) . ?
Cr2 F2 1.927(2) . ?
Cr2 O2 1.970(3) . ?
Cr2 O4 1.969(3) . ?
Cr2 O5 1.957(3) . ?
Cr2 O7 1.956(3) . ?
Cr3 F2 1.921(2) . ?
Cr3 F3 1.920(2) . ?
Cr3 O6 1.952(3) . ?
Cr3 O8 1.954(3) . ?
Cr3 O9 1.951(3) . ?
Cr3 O11 1.958(3) . ?
Cr4 F3 1.916(2) . ?
Cr4 F4 1.912(2) . ?
Cr4 O10 1.955(3) . ?
Cr4 O12 1.960(3) . ?
Cr4 O13 1.961(3) . ?
Cr4 O15 1.962(3) . ?
Cr5 F4 1.911(2) . ?
Cr5 F5 1.907(2) . ?
Cr5 O14 1.959(3) . ?
Cr5 O16 1.964(3) . ?
Cr5 O17 1.959(3) . ?
Cr5 O19 1.963(3) . ?
Cr6 F5 1.920(2) . ?
Cr6 F6 1.922(2) . ?
Cr6 O18 1.950(3) . ?
Cr6 O20 1.970(3) . ?
Cr6 O21 1.961(3) . ?
Cr6 O23 1.968(3) . ?
Cr7 F6 1.928(2) . ?
Cr7 F7 1.916(2) . ?
Cr7 O22 1.955(3) . ?
Cr7 O24 1.961(3) . ?
Cr7 O25 1.960(3) . ?
Cr7 O27 1.962(3) . ?
Cr8 F7 1.904(2) . ?
Cr8 F8 1.914(2) . ?
Cr8 O26 1.967(3) . ?
Cr8 O28 1.957(3) . ?
Cr8 O29 1.960(3) . ?
Cr8 O31 1.957(3) . ?
O1 C1 1.255(5) . ?
O2 C1 1.245(5) . ?
O3 C9 1.264(5) . ?
O4 C9 1.247(5) . ?
O5 C14 1.247(5) . ?
O6 C14 1.245(5) . ?
O7 C22 1.245(5) . ?
O8 C22 1.252(5) . ?
O9 C27 1.227(5) . ?
O10 C27 1.236(5) . ?
O11 C35 1.250(5) . ?
O12 C35 1.243(5) . ?
O13 C43 1.236(5) . ?
O14 C43 1.240(5) . ?
O15 C51 1.253(5) . ?
O16 C51 1.244(5) . ?
O17 C59 1.251(5) . ?
O18 C59 1.244(5) . ?
O19 C67 1.259(5) . ?
O20 C67 1.254(5) . ?
O21 C75 1.258(5) . ?
O22 C75 1.260(5) . ?
O23 C80 1.264(5) . ?
O24 C80 1.252(5) . ?
O25 C85 1.253(5) . ?
O26 C85 1.251(5) . ?
O27 C93 1.252(5) . ?
O28 C93 1.250(6) . ?
O29 C101 1.256(5) . ?
O30 C101 1.259(5) . ?
O31 C106 1.257(5) . ?
O32 C106 1.256(5) . ?
C1 C2 1.534(3) . ?
C2 C3 1.534(4) . ?
C2 C5 1.533(4) . ?
C2 C7 1.534(4) . ?
C2 C4 1.533(4) . ?
C2 C6 1.535(4) . ?
C2 C8 1.533(4) . ?
C9 C10 1.535(7) . ?
C10 C11 1.528(10) . ?
C10 C12 1.468(9) . ?
C10 C13 1.526(10) . ?
C14 C15 1.530(3) . ?
C15 C17 1.531(3) . ?
C15 C19 1.528(3) . ?
C15 C21 1.531(3) . ?
C15 C16 1.528(3) . ?
C15 C18 1.531(3) . ?
C15 C20 1.528(3) . ?
C22 C23 1.534(6) . ?
C23 C24 1.536(9) . ?
C23 C25 1.527(8) . ?
C23 C26 1.530(8) . ?
C27 C28 1.538(4) . ?
C28 C30 1.538(4) . ?
C28 C32 1.537(4) . ?
C28 C34 1.538(4) . ?
C28 C29 1.538(4) . ?
C28 C31 1.538(4) . ?
C28 C33 1.538(4) . ?
C35 C36 1.525(4) . ?
C36 C37 1.524(4) . ?
C36 C39 1.528(4) . ?
C36 C41 1.526(4) . ?
C36 C38 1.526(4) . ?
C36 C40 1.524(4) . ?
C36 C42 1.527(4) . ?
C43 C44 1.521(4) . ?
C44 C45 1.522(4) . ?
C44 C47 1.521(4) . ?
C44 C49 1.519(4) . ?
C44 C46 1.520(4) . ?
C44 C48 1.522(4) . ?
C44 C50 1.521(4) . ?
C51 C52 1.528(4) . ?
C52 C54 1.529(4) . ?
C52 C56 1.527(4) . ?
C52 C58 1.528(4) . ?
C52 C53 1.527(4) . ?
C52 C55 1.528(4) . ?
C52 C57 1.529(4) . ?
C59 C60 1.537(3) . ?
C60 C61 1.535(3) . ?
C60 C63 1.538(3) . ?
C60 C65 1.538(3) . ?
C60 C62 1.540(3) . ?
C60 C64 1.536(3) . ?
C60 C66 1.538(3) . ?
C67 C68 1.524(4) . ?
C68 C69 1.524(4) . ?
C68 C71 1.524(4) . ?
C68 C73 1.523(4) . ?
C68 C70 1.524(4) . ?
C68 C72 1.524(4) . ?
C68 C74 1.524(4) . ?
C75 C76 1.524(5) . ?
C76 C77 1.527(7) . ?
C76 C78 1.522(6) . ?
C76 C79 1.523(7) . ?
C80 C81 1.533(6) . ?
C81 C82 1.528(8) . ?
C81 C83 1.526(7) . ?
C81 C84 1.542(7) . ?
C85 C86 1.536(4) . ?
C86 C87 1.535(4) . ?
C86 C89 1.536(4) . ?
C86 C91 1.535(4) . ?
C86 C88 1.536(4) . ?
C86 C90 1.535(4) . ?
C86 C92 1.536(4) . ?
C93 C94 1.545(5) . ?
C94 C95 1.545(5) . ?
C94 C97 1.544(5) . ?
C94 C99 1.545(5) . ?
C94 C96 1.546(5) . ?
C94 C98 1.546(5) . ?
C94 C100 1.544(5) . ?
C101 C102 1.533(6) . ?
C102 C103 1.533(8) . ?
C102 C104 1.528(9) . ?
C102 C105 1.536(8) . ?
C106 C107 1.538(3) . ?
C107 C108 1.538(3) . ?
C107 C110 1.538(3) . ?
C107 C112 1.539(3) . ?
C107 C109 1.540(3) . ?
C107 C111 1.538(3) . ?
C107 C113 1.539(3) . ?
Br1 Br5 2.12(2) . ?
Br2 Br4 2.12(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 89.97(9) . . ?
F1 Cr1 O1 93.14(11) . . ?
F1 Cr1 O3 91.32(11) . . ?
F1 Cr1 O30 179.59(14) . . ?
F1 Cr1 O32 89.22(11) . . ?
F8 Cr1 O1 176.89(12) . . ?
F8 Cr1 O3 90.12(11) . . ?
F8 Cr1 O30 90.06(11) . . ?
F8 Cr1 O32 92.46(11) . . ?
O1 Cr1 O32 87.72(13) . . ?
O3 Cr1 O1 89.67(14) . . ?
O3 Cr1 O32 177.37(13) . . ?
O30 Cr1 O1 86.83(13) . . ?
O30 Cr1 O3 88.27(13) . . ?
O30 Cr1 O32 91.19(13) . . ?
F1 Cr2 F2 89.91(9) . . ?
F1 Cr2 O2 91.72(11) . . ?
F1 Cr2 O4 91.32(11) . . ?
F1 Cr2 O5 177.37(11) . . ?
F1 Cr2 O7 87.60(11) . . ?
F2 Cr2 O2 177.95(12) . . ?
F2 Cr2 O4 90.47(11) . . ?
F2 Cr2 O5 91.92(11) . . ?
F2 Cr2 O7 90.10(11) . . ?
O4 Cr2 O2 90.73(14) . . ?
O5 Cr2 O2 86.49(13) . . ?
O5 Cr2 O4 86.79(13) . . ?
O7 Cr2 O2 88.73(13) . . ?
O7 Cr2 O4 178.78(13) . . ?
O7 Cr2 O5 94.28(13) . . ?
F2 Cr3 O6 90.41(12) . . ?
F2 Cr3 O8 90.34(11) . . ?
F2 Cr3 O9 175.56(12) . . ?
F2 Cr3 O11 90.24(12) . . ?
F3 Cr3 F2 91.89(9) . . ?
F3 Cr3 O6 176.77(12) . . ?
F3 Cr3 O8 87.31(11) . . ?
F3 Cr3 O9 92.42(12) . . ?
F3 Cr3 O11 90.42(12) . . ?
O6 Cr3 O8 94.95(15) . . ?
O6 Cr3 O11 87.30(15) . . ?
O8 Cr3 O11 177.67(14) . . ?
O9 Cr3 O6 85.33(14) . . ?
O9 Cr3 O8 88.81(15) . . ?
O9 Cr3 O11 90.78(16) . . ?
F3 Cr4 O10 92.90(12) . . ?
F3 Cr4 O12 90.69(12) . . ?
F3 Cr4 O13 178.16(12) . . ?
F3 Cr4 O15 90.63(12) . . ?
F4 Cr4 F3 90.48(9) . . ?
F4 Cr4 O10 176.57(13) . . ?
F4 Cr4 O12 89.91(13) . . ?
F4 Cr4 O13 90.97(12) . . ?
F4 Cr4 O15 92.21(12) . . ?
O10 Cr4 O12 90.61(17) . . ?
O10 Cr4 O13 85.66(15) . . ?
O10 Cr4 O15 87.20(16) . . ?
O12 Cr4 O13 88.19(16) . . ?
O12 Cr4 O15 177.50(15) . . ?
O13 Cr4 O15 90.44(16) . . ?
F4 Cr5 O14 92.02(12) . . ?
F4 Cr5 O16 91.98(12) . . ?
F4 Cr5 O17 178.52(13) . . ?
F4 Cr5 O19 89.32(12) . . ?
F5 Cr5 F4 89.04(9) . . ?
F5 Cr5 O14 178.38(13) . . ?
F5 Cr5 O16 90.80(12) . . ?
F5 Cr5 O17 92.11(12) . . ?
F5 Cr5 O19 90.52(11) . . ?
O14 Cr5 O16 90.40(15) . . ?
O14 Cr5 O17 86.86(14) . . ?
O14 Cr5 O19 88.25(14) . . ?
O17 Cr5 O16 87.06(15) . . ?
O17 Cr5 O19 91.61(15) . . ?
O19 Cr5 O16 178.16(15) . . ?
F5 Cr6 F6 90.72(9) . . ?
F5 Cr6 O18 92.76(11) . . ?
F5 Cr6 O20 90.11(11) . . ?
F5 Cr6 O21 177.31(11) . . ?
F5 Cr6 O23 85.25(10) . . ?
F6 Cr6 O18 175.86(11) . . ?
F6 Cr6 O20 90.06(11) . . ?
F6 Cr6 O21 89.99(10) . . ?
F6 Cr6 O23 90.10(10) . . ?
O18 Cr6 O20 92.18(13) . . ?
O18 Cr6 O21 86.63(11) . . ?
O18 Cr6 O23 87.95(12) . . ?
O21 Cr6 O20 87.30(12) . . ?
O21 Cr6 O23 97.34(12) . . ?
O23 Cr6 O20 175.36(12) . . ?
F6 Cr7 O22 90.49(10) . . ?
F6 Cr7 O24 90.67(10) . . ?
F6 Cr7 O25 176.40(11) . . ?
F6 Cr7 O27 90.52(12) . . ?
F7 Cr7 F6 89.36(9) . . ?
F7 Cr7 O22 177.92(12) . . ?
F7 Cr7 O24 85.09(10) . . ?
F7 Cr7 O25 93.54(11) . . ?
F7 Cr7 O27 90.38(11) . . ?
O22 Cr7 O24 96.99(12) . . ?
O22 Cr7 O25 86.69(12) . . ?
O22 Cr7 O27 87.55(13) . . ?
O24 Cr7 O27 175.30(12) . . ?
O25 Cr7 O24 87.45(13) . . ?
O25 Cr7 O27 91.59(14) . . ?
F7 Cr8 F8 89.18(9) . . ?
F7 Cr8 O26 91.66(11) . . ?
F7 Cr8 O28 91.38(11) . . ?
F7 Cr8 O29 177.76(12) . . ?
F7 Cr8 O31 90.44(11) . . ?
F8 Cr8 O26 178.32(12) . . ?
F8 Cr8 O28 89.34(11) . . ?
F8 Cr8 O29 92.38(11) . . ?
F8 Cr8 O31 91.03(11) . . ?
O28 Cr8 O26 92.10(14) . . ?
O28 Cr8 O29 87.04(13) . . ?
O29 Cr8 O26 86.82(12) . . ?
O31 Cr8 O26 87.51(13) . . ?
O31 Cr8 O28 178.14(12) . . ?
O31 Cr8 O29 91.13(13) . . ?
Cr1 F1 Cr2 124.24(11) . . ?
Cr3 F2 Cr2 124.46(11) . . ?
Cr4 F3 Cr3 124.28(11) . . ?
Cr5 F4 Cr4 124.50(11) . . ?
Cr5 F5 Cr6 125.06(11) . . ?
Cr6 F6 Cr7 124.80(11) . . ?
Cr8 F7 Cr7 123.85(11) . . ?
Cr8 F8 Cr1 123.44(11) . . ?
C1 O1 Cr1 135.1(3) . . ?
C1 O2 Cr2 131.2(3) . . ?
C9 O3 Cr1 130.3(3) . . ?
C9 O4 Cr2 135.8(3) . . ?
C14 O5 Cr2 133.5(3) . . ?
C14 O6 Cr3 134.7(3) . . ?
C22 O7 Cr2 132.8(3) . . ?
C22 O8 Cr3 133.5(3) . . ?
C27 O9 Cr3 135.7(3) . . ?
C27 O10 Cr4 133.5(3) . . ?
C35 O11 Cr3 133.8(3) . . ?
C35 O12 Cr4 134.9(3) . . ?
C43 O13 Cr4 134.5(3) . . ?
C43 O14 Cr5 134.7(3) . . ?
C51 O15 Cr4 135.2(3) . . ?
C51 O16 Cr5 133.6(3) . . ?
C59 O17 Cr5 133.6(3) . . ?
C59 O18 Cr6 134.8(3) . . ?
C67 O19 Cr5 135.1(3) . . ?
C67 O20 Cr6 133.0(3) . . ?
C75 O21 Cr6 134.3(2) . . ?
C75 O22 Cr7 133.2(3) . . ?
C80 O23 Cr6 130.9(3) . . ?
C80 O24 Cr7 130.7(3) . . ?
C85 O25 Cr7 133.7(3) . . ?
C85 O26 Cr8 130.6(3) . . ?
C93 O27 Cr7 129.0(3) . . ?
C93 O28 Cr8 134.1(3) . . ?
C101 O29 Cr8 133.3(3) . . ?
C101 O30 Cr1 129.2(3) . . ?
C106 O31 Cr8 128.5(3) . . ?
C106 O32 Cr1 135.0(3) . . ?
O1 C1 C2 116.0(4) . . ?
O2 C1 O1 125.8(4) . . ?
O2 C1 C2 118.3(4) . . ?
C1 C2 C6 107.3(4) . . ?
C3 C2 C1 106.6(9) . . ?
C3 C2 C7 110.3(3) . . ?
C5 C2 C1 107.9(9) . . ?
C5 C2 C3 110.4(3) . . ?
C5 C2 C7 110.4(3) . . ?
C7 C2 C1 111.3(9) . . ?
C4 C2 C1 111.2(4) . . ?
C4 C2 C6 110.2(3) . . ?
C4 C2 C8 110.6(3) . . ?
C8 C2 C1 107.1(4) . . ?
C8 C2 C6 110.3(3) . . ?
O3 C9 C10 117.0(5) . . ?
O4 C9 O3 126.1(4) . . ?
O4 C9 C10 116.9(4) . . ?
C11 C10 C9 105.9(5) . . ?
C12 C10 C9 112.6(5) . . ?
C12 C10 C11 114.3(7) . . ?
C12 C10 C13 109.2(6) . . ?
C13 C10 C9 109.4(6) . . ?
C13 C10 C11 105.1(6) . . ?
O5 C14 C15 117.4(4) . . ?
O6 C14 O5 125.2(3) . . ?
O6 C14 C15 117.5(4) . . ?
C14 C15 C17 109.0(6) . . ?
C14 C15 C21 101.7(5) . . ?
C14 C15 C18 109.4(4) . . ?
C17 C15 C21 109.6(3) . . ?
C19 C15 C14 115.7(6) . . ?
C19 C15 C17 110.3(3) . . ?
C19 C15 C21 110.2(3) . . ?
C16 C15 C14 111.7(4) . . ?
C16 C15 C18 110.0(3) . . ?
C16 C15 C20 110.8(3) . . ?
C20 C15 C14 104.9(4) . . ?
C20 C15 C18 109.9(3) . . ?
O7 C22 O8 125.8(4) . . ?
O7 C22 C23 117.7(4) . . ?
O8 C22 C23 116.5(4) . . ?
C22 C23 C24 111.1(5) . . ?
C25 C23 C22 110.2(5) . . ?
C25 C23 C24 110.0(5) . . ?
C25 C23 C26 111.4(6) . . ?
C26 C23 C22 103.2(4) . . ?
C26 C23 C24 110.9(6) . . ?
O9 C27 O10 126.3(4) . . ?
O9 C27 C28 117.5(4) . . ?
O10 C27 C28 116.2(4) . . ?
C30 C28 C27 106.0(5) . . ?
C32 C28 C27 111.8(5) . . ?
C32 C28 C30 110.9(3) . . ?
C32 C28 C34 110.7(3) . . ?
C34 C28 C27 106.7(5) . . ?
C34 C28 C30 110.6(3) . . ?
C29 C28 C27 114.5(6) . . ?
C29 C28 C31 110.7(3) . . ?
C29 C28 C33 110.7(3) . . ?
C31 C28 C27 106.4(6) . . ?
C31 C28 C33 110.7(3) . . ?
C33 C28 C27 103.6(6) . . ?
O11 C35 C36 117.9(4) . . ?
O12 C35 O11 126.0(4) . . ?
O12 C35 C36 116.1(4) . . ?
C35 C36 C39 107.4(5) . . ?
C35 C36 C41 109.0(5) . . ?
C35 C36 C38 109.9(7) . . ?
C35 C36 C42 99.0(7) . . ?
C37 C36 C35 114.0(5) . . ?
C37 C36 C39 108.6(3) . . ?
C37 C36 C41 109.2(3) . . ?
C41 C36 C39 108.3(3) . . ?
C38 C36 C42 108.5(3) . . ?
C40 C36 C35 120.7(7) . . ?
C40 C36 C38 109.0(3) . . ?
C40 C36 C42 108.9(3) . . ?
O13 C43 O14 125.7(4) . . ?
O13 C43 C44 117.4(4) . . ?
O14 C43 C44 116.9(4) . . ?
C43 C44 C45 104.8(5) . . ?
C43 C44 C48 99.9(7) . . ?
C43 C44 C50 112.0(7) . . ?
C47 C44 C43 112.1(5) . . ?
C47 C44 C45 109.0(3) . . ?
C49 C44 C43 111.7(5) . . ?
C49 C44 C45 109.4(3) . . ?
C49 C44 C47 109.7(3) . . ?
C46 C44 C43 116.7(7) . . ?
C46 C44 C48 109.3(3) . . ?
C46 C44 C50 109.3(3) . . ?
C50 C44 C48 109.0(3) . . ?
O15 C51 C52 117.0(4) . . ?
O16 C51 O15 125.1(4) . . ?
O16 C51 C52 117.9(4) . . ?
C51 C52 C54 108.3(6) . . ?
C51 C52 C57 110.8(6) . . ?
C56 C52 C51 110.3(5) . . ?
C56 C52 C54 109.4(3) . . ?
C56 C52 C58 109.7(3) . . ?
C58 C52 C51 109.8(5) . . ?
C58 C52 C54 109.2(3) . . ?
C53 C52 C51 108.5(5) . . ?
C53 C52 C55 109.7(3) . . ?
C53 C52 C57 109.5(3) . . ?
C55 C52 C51 109.2(5) . . ?
C55 C52 C57 109.2(3) . . ?
O17 C59 C60 117.3(3) . . ?
O18 C59 O17 126.0(4) . . ?
O18 C59 C60 116.6(3) . . ?
C59 C60 C63 105.5(7) . . ?
C59 C60 C65 101.5(7) . . ?
C59 C60 C62 102.8(4) . . ?
C59 C60 C66 111.3(4) . . ?
C61 C60 C59 118.4(7) . . ?
C61 C60 C63 110.4(3) . . ?
C61 C60 C65 110.5(3) . . ?
C65 C60 C63 110.1(3) . . ?
C64 C60 C59 112.4(4) . . ?
C64 C60 C62 110.2(3) . . ?
C64 C60 C66 110.5(3) . . ?
C66 C60 C62 109.4(3) . . ?
O19 C67 C68 118.2(4) . . ?
O20 C67 O19 125.6(4) . . ?
O20 C67 C68 116.2(4) . . ?
C67 C68 C69 107.0(5) . . ?
C67 C68 C71 109.7(4) . . ?
C67 C68 C72 97.3(9) . . ?
C67 C68 C74 110.7(10) . . ?
C69 C68 C71 108.8(3) . . ?
C73 C68 C67 112.7(4) . . ?
C73 C68 C69 109.4(3) . . ?
C73 C68 C71 109.1(3) . . ?
C70 C68 C67 120.6(10) . . ?
C70 C68 C72 109.1(3) . . ?
C70 C68 C74 109.2(3) . . ?
C74 C68 C72 109.1(3) . . ?
O21 C75 O22 124.9(4) . . ?
O21 C75 C76 117.8(4) . . ?
O22 C75 C76 117.2(4) . . ?
C75 C76 C77 104.7(4) . . ?
C78 C76 C75 110.7(4) . . ?
C78 C76 C77 109.6(4) . . ?
C78 C76 C79 109.9(4) . . ?
C79 C76 C75 111.4(4) . . ?
C79 C76 C77 110.5(5) . . ?
O23 C80 C81 117.8(4) . . ?
O24 C80 O23 124.5(4) . . ?
O24 C80 C81 117.6(4) . . ?
C80 C81 C84 103.8(4) . . ?
C82 C81 C80 111.6(4) . . ?
C82 C81 C84 109.3(5) . . ?
C83 C81 C80 111.1(4) . . ?
C83 C81 C82 110.5(5) . . ?
C83 C81 C84 110.4(5) . . ?
O25 C85 C86 117.2(4) . . ?
O26 C85 O25 126.2(4) . . ?
O26 C85 C86 116.5(4) . . ?
C85 C86 C89 101.5(7) . . ?
C85 C86 C88 110.8(5) . . ?
C85 C86 C92 105.3(5) . . ?
C87 C86 C85 112.8(7) . . ?
C87 C86 C89 110.0(3) . . ?
C87 C86 C91 110.1(3) . . ?
C91 C86 C85 112.3(7) . . ?
C91 C86 C89 109.9(3) . . ?
C88 C86 C92 109.8(3) . . ?
C90 C86 C85 110.9(5) . . ?
C90 C86 C88 110.1(3) . . ?
C90 C86 C92 109.9(3) . . ?
O27 C93 C94 114.7(5) . . ?
O28 C93 O27 127.7(4) . . ?
O28 C93 C94 117.5(4) . . ?
C93 C94 C95 93.5(10) . . ?
C93 C94 C96 110.3(7) . . ?
C93 C94 C98 106.0(8) . . ?
C97 C94 C93 120.3(9) . . ?
C97 C94 C95 109.7(4) . . ?
C97 C94 C99 109.7(4) . . ?
C99 C94 C93 112.6(9) . . ?
C99 C94 C95 109.6(4) . . ?
C96 C94 C98 109.2(4) . . ?
C100 C94 C93 111.9(7) . . ?
C100 C94 C96 109.6(4) . . ?
C100 C94 C98 109.8(4) . . ?
O29 C101 O30 126.3(4) . . ?
O29 C101 C102 118.0(4) . . ?
O30 C101 C102 115.7(4) . . ?
C101 C102 C103 107.5(4) . . ?
C101 C102 C105 110.5(4) . . ?
C103 C102 C105 110.5(5) . . ?
C104 C102 C101 107.1(5) . . ?
C104 C102 C103 109.5(5) . . ?
C104 C102 C105 111.6(5) . . ?
O31 C106 C107 116.4(3) . . ?
O32 C106 O31 125.6(4) . . ?
O32 C106 C107 117.8(4) . . ?
C106 C107 C108 108.8(5) . . ?
C106 C107 C110 109.1(5) . . ?
C106 C107 C112 108.2(4) . . ?
C106 C107 C109 98.8(7) . . ?
C106 C107 C113 110.8(6) . . ?
C108 C107 C110 110.3(3) . . ?
C108 C107 C112 110.3(3) . . ?
C110 C107 C112 110.2(3) . . ?
C111 C107 C106 116.1(7) . . ?
C111 C107 C109 110.2(3) . . ?
C111 C107 C113 110.4(3) . . ?
C113 C107 C109 110.0(3) . . ?

_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.814
####################################################################### 
# 
# 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_exp_54_1_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859933'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_exp_54_1_200_00     
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        237 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT910_exp_54_1_200_00     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         53 Note  
RESPONSE: eduction 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. 
;
# end Validation Reply Form
_audit_creation_date             2018-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 O32, 0.7(Br2)'
_chemical_formula_sum            'C80 H144 Br1.41 Cr8 F8 O32'
_chemical_formula_weight         2298.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32Br1C80H120
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'
Br Br -0.2901 2.4595 '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                   34.8657(8)
_cell_length_b                   16.5762(3)
_cell_length_c                   44.5490(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.427(3)
_cell_angle_gamma                90
_cell_volume                     23967.2(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16358
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.0270
_cell_measurement_theta_min      3.3790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85821
_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    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9546
_exptl_crystal_size_max          0.15
_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  0.0345
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            59591
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.368
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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     -7.00  18.08   0.38   28.77    --   17.70  58.00 -61.00   66
  2  ω    -56.00  91.82   0.38   28.77    --   17.70  60.00 -90.00  389
  3  ω    -19.00  90.06   0.38   28.77    --   17.70  57.00   0.00  287
;
_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      0.0021794000
_diffrn_orient_matrix_UB_12      0.0318838000
_diffrn_orient_matrix_UB_13      -0.0098793000
_diffrn_orient_matrix_UB_21      -0.0186993000
_diffrn_orient_matrix_UB_22      0.0172161000
_diffrn_orient_matrix_UB_23      -0.0001734000
_diffrn_orient_matrix_UB_31      0.0110896000
_diffrn_orient_matrix_UB_32      0.0227791000
_diffrn_orient_matrix_UB_33      0.0139617000
_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                16327
_reflns_number_total             22679
_reflns_odcompleteness_completeness 87.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_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         1.126
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1539
_refine_ls_number_reflns         22679
_refine_ls_number_restraints     1588
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.024
_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)+(0.0718P)²+94.1763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1639
_refine_special_details          
'Pivalate 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. Br2 molecule is described as disordered over 4 positions, with Br-Br bond distances restrained using SADI commands. The atomic displacement parameters (adp) of the Br2 model have been restrained using SIMU commands.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Br4-Br3 \\sim Br2-Br1
 with sigma of 0.02
 C37-C39 \\sim C37-C41 \\sim C39-C41 \\sim C40-C42 \\sim C40-C38 \\sim C42-C38
 with sigma of 0.004
 C36-C35 \\sim C36-C37 \\sim C36-C39 \\sim C36-C41 \\sim C36-C40 \\sim C36-C42
\\sim C36-C38
 with sigma of 0.002
 C73-C69 \\sim C73-C71 \\sim C69-C71 \\sim C72-C74 \\sim C72-C70 \\sim C74-C70
 with sigma of 0.004
 C68-C67 \\sim C68-C73 \\sim C68-C69 \\sim C68-C71 \\sim C68-C72 \\sim C68-C74
\\sim C68-C70
 with sigma of 0.002
 C49-C47 \\sim C49-C45 \\sim C47-C45 \\sim C46-C48 \\sim C46-C50 \\sim C48-C50
 with sigma of 0.004
 C44-C43 \\sim C44-C49 \\sim C44-C47 \\sim C44-C45 \\sim C44-C46 \\sim C44-C48
\\sim C44-C50
 with sigma of 0.002
 C34-C30 \\sim C34-C32 \\sim C30-C32 \\sim C29-C31 \\sim C29-C33 \\sim C31-C33
 with sigma of 0.004
 C28-C27 \\sim C28-C34 \\sim C28-C30 \\sim C28-C32 \\sim C28-C29 \\sim C28-C31
\\sim C28-C33
 with sigma of 0.002
 C19-C17 \\sim C19-C21 \\sim C17-C21 \\sim C16-C18 \\sim C16-C20 \\sim C18-C20
 with sigma of 0.004
 C15-C14 \\sim C15-C19 \\sim C15-C17 \\sim C15-C21 \\sim C15-C16 \\sim C15-C18
\\sim C15-C20
 with sigma of 0.002
 C56-C54 \\sim C56-C58 \\sim C54-C58 \\sim C57-C53 \\sim C57-C55 \\sim C53-C55
 with sigma of 0.004
 C52-C51 \\sim C52-C56 \\sim C52-C54 \\sim C52-C58 \\sim C52-C57 \\sim C52-C53
\\sim C52-C55
 with sigma of 0.002
 C89-C87 \\sim C89-C91 \\sim C87-C91 \\sim C92-C88 \\sim C92-C90 \\sim C88-C90
 with sigma of 0.004
 C86-C85 \\sim C86-C89 \\sim C86-C87 \\sim C86-C91 \\sim C86-C92 \\sim C86-C88
\\sim C86-C90
 with sigma of 0.002
 C5-C3 \\sim C5-C7 \\sim C3-C7 \\sim C8-C4 \\sim C8-C6 \\sim C4-C6
 with sigma of 0.004
 C2-C1 \\sim C2-C5 \\sim C2-C3 \\sim C2-C7 \\sim C2-C8 \\sim C2-C4 \\sim C2-C6
 with sigma of 0.002
 C110-C108 \\sim C110-C112 \\sim C108-C112 \\sim C109-C111 \\sim C109-C113
\\sim C111-C113
 with sigma of 0.004
 C107-C106 \\sim C107-C110 \\sim C107-C108 \\sim C107-C112 \\sim C107-C109
\\sim C107-C111 \\sim C107-
 C113
 with sigma of 0.002
 C99-C97 \\sim C99-C95 \\sim C97-C95 \\sim C98-C100 \\sim C98-C96 \\sim C100-C96
 with sigma of 0.004
 C94-C93 \\sim C94-C99 \\sim C94-C97 \\sim C94-C95 \\sim C94-C98 \\sim C94-C100
\\sim C94-C96
 with sigma of 0.002
 Br4-Br3 \\sim Br2-Br1 \\sim Br5-Br6 \\sim Br8-Br7
 with sigma of 0.002
 C63-C61 \\sim C63-C65 \\sim C61-C65 \\sim C62-C64 \\sim C62-C66 \\sim C64-C66
 with sigma of 0.004
 C60-C59 \\sim C60-C63 \\sim C60-C61 \\sim C60-C65 \\sim C60-C62 \\sim C60-C64
\\sim C60-C66
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C95 \\sim C96 \\sim C97 \\sim C98 \\sim C94 \\sim C99 \\sim C100: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
C40 \\sim C39 \\sim C41 \\sim C42 \\sim C37 \\sim C36 \\sim C38: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C68 \\sim C74: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C46 \\sim C45 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C44: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C34 \\sim C33 \\sim C30 \\sim C29 \\sim C28 \\sim C31 \\sim C32: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C52: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C111 \\sim C112 \\sim C113 \\sim C108 \\sim C110 \\sim C109 \\sim C107: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C92 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C86: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C95 \\sim C96 \\sim C94 \\sim C97 \\sim C99 \\sim C100 \\sim C98: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
C19 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C20 \\sim C21: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C65 \\sim C66 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C60: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C8 \\sim C7: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C105 \\sim C102 \\sim C103 \\sim C104: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004
C11 \\sim C12 \\sim C10 \\sim C13: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(Br5) \\sim Ueq, Uanis(Br6) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 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
 C68, C69, C71, C73, C70, C72, C74
 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
 C28, C30, C32, C34, C29, C31, C33
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C15, C17, C19, C21, C16, C18, C20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C52, C54, C56, C58, C53, C55, C57
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C86, C87, C89, C91, C88, C90, C92
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C107, C108, C110, C112, C109, C111, C113
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C94, C95, C97, C99, C96, C98, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br6, Br5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C60, C61, C63, C65, C62, C64, C66
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(Br3)=Sof(Br4)=FVAR(1)
 Sof(Br1)=Sof(Br2)=FVAR(2)
 Sof(Br7)=Sof(Br8)=FVAR(3)
 Sof(Br5)=Sof(Br6)=FVAR(4)
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=
 Sof(C100)=Sof(H10M)=Sof(H10N)=Sof(H10O)=1-FVAR(5)
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(5)
 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(6)
 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(6)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(7)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(7)
 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(8)
 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(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)=1-FVAR(9)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(9)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(10)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(10)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=1-FVAR(11)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(11)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=1-FVAR(12)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(12)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(13)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(13)
 Sof(C109)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C111)=Sof(H11J)=Sof(H11K)=
 Sof(H11L)=Sof(C113)=Sof(H11M)=Sof(H11N)=Sof(H11O)=1-FVAR(14)
 Sof(C108)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C110)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C112)=Sof(H11G)=Sof(H11H)=Sof(H11I)=FVAR(14)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(15)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(15)
6.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C103(H10A,H10B,H10C), C104(H10D,H10E,H10F), C105(H10G,H10H,H10I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C45(H45A,H45B,H45C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,
 H65B,H65C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C),
 C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C95(H95A,H95B,
 H95C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C), C108(H10J,H10K,H10L),
 C110(H11D,H11E,H11F), C112(H11G,H11H,H11I), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
  C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C),
 C57(H57A,H57B,H57C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C96(H96A,H96B,H96C),
 C98(H98A,H98B,H98C), C100(H10M,H10N,H10O), C109(H10P,H10Q,H10R), C111(H11J,
 H11K,H11L), C113(H11M,H11N,H11O)
6.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C17(H17A,H17B,H17C)
;
_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 0.31149(2) 0.81917(4) 0.40948(2) 0.03149(16) Uani 1 1 d . . . . .
Cr2 Cr 0.38725(2) 0.95192(4) 0.41499(2) 0.03034(15) Uani 1 1 d . . . . .
Cr3 Cr 0.46935(2) 0.94905(4) 0.39104(2) 0.03393(16) Uani 1 1 d . . . . .
Cr4 Cr 0.51824(2) 0.81027(4) 0.36199(2) 0.03536(17) Uani 1 1 d . . . . .
Cr5 Cr 0.50161(2) 0.61357(4) 0.34117(2) 0.03458(16) Uani 1 1 d . . . . .
Cr6 Cr 0.42507(2) 0.48229(4) 0.33626(2) 0.02720(15) Uani 1 1 d . . . . .
Cr7 Cr 0.34062(2) 0.48586(4) 0.35761(2) 0.02794(15) Uani 1 1 d . . . . .
Cr8 Cr 0.30194(2) 0.61886(4) 0.39618(2) 0.02948(15) Uani 1 1 d . . . . .
F1 F 0.36728(6) 0.84462(12) 0.41576(5) 0.0305(5) Uani 1 1 d . . . . .
F2 F 0.41499(7) 0.91609(13) 0.38714(5) 0.0320(5) Uani 1 1 d . . . . .
F3 F 0.48503(7) 0.84008(12) 0.38616(5) 0.0313(5) Uani 1 1 d . . . . .
F4 F 0.48289(7) 0.72034(12) 0.34436(5) 0.0325(5) Uani 1 1 d . . . . .
F5 F 0.45964(7) 0.57307(12) 0.35494(5) 0.0315(5) Uani 1 1 d . . . . .
F6 F 0.37882(6) 0.53571(12) 0.34118(5) 0.0284(5) Uani 1 1 d . . . . .
F7 F 0.34586(6) 0.57719(12) 0.38502(5) 0.0297(5) Uani 1 1 d . . . . .
F8 F 0.31517(7) 0.72493(12) 0.38598(5) 0.0313(5) Uani 1 1 d . . . . .
O1 O 0.30478(10) 0.91444(18) 0.43298(8) 0.0455(8) Uani 1 1 d . . . . .
O2 O 0.36073(10) 0.99107(18) 0.44415(8) 0.0450(8) Uani 1 1 d . . . . .
O3 O 0.29142(9) 0.88137(17) 0.36950(7) 0.0425(7) Uani 1 1 d . . . . .
O4 O 0.33808(9) 0.97920(17) 0.37734(7) 0.0405(7) Uani 1 1 d . . . . .
O5 O 0.40501(10) 1.06291(16) 0.41386(8) 0.0443(8) Uani 1 1 d . . . . .
O6 O 0.45509(11) 1.06126(17) 0.39415(9) 0.0550(9) Uani 1 1 d . . . . .
O7 O 0.43537(9) 0.92267(18) 0.45268(7) 0.0392(7) Uani 1 1 d . . . . .
O8 O 0.48906(9) 0.92913(19) 0.43726(7) 0.0446(7) Uani 1 1 d . . . . .
O9 O 0.52367(11) 0.99062(19) 0.39623(10) 0.0568(9) Uani 1 1 d . . . . .
O10 O 0.55641(11) 0.8995(2) 0.37903(10) 0.0649(11) Uani 1 1 d . . . . .
O11 O 0.45056(11) 0.96505(19) 0.34437(8) 0.0504(8) Uani 1 1 d . . . . .
O12 O 0.48471(12) 0.87731(19) 0.32587(8) 0.0529(9) Uani 1 1 d . . . . .
O13 O 0.55231(11) 0.7828(2) 0.33705(10) 0.0611(10) Uani 1 1 d . . . . .
O14 O 0.54418(10) 0.65345(19) 0.32600(9) 0.0557(9) Uani 1 1 d . . . . .
O15 O 0.55386(10) 0.74575(19) 0.39820(8) 0.0519(8) Uani 1 1 d . . . . .
O16 O 0.54065(10) 0.61689(18) 0.38583(8) 0.0536(9) Uani 1 1 d . . . . .
O17 O 0.52239(10) 0.50529(18) 0.33883(10) 0.0570(10) Uani 1 1 d . . . . .
O18 O 0.47023(9) 0.42071(16) 0.33200(8) 0.0401(7) Uani 1 1 d . . . . .
O19 O 0.46380(9) 0.60945(18) 0.29602(7) 0.0428(7) Uani 1 1 d . . . . .
O20 O 0.41066(9) 0.53003(18) 0.29322(7) 0.0379(7) Uani 1 1 d . . . . .
O21 O 0.38982(8) 0.39130(16) 0.31530(7) 0.0356(7) Uani 1 1 d . . . . .
O22 O 0.33392(9) 0.39493(16) 0.32830(7) 0.0378(7) Uani 1 1 d . . . . .
O23 O 0.44226(8) 0.44223(16) 0.38065(7) 0.0334(6) Uani 1 1 d . . . . .
O24 O 0.38635(8) 0.44097(16) 0.39381(7) 0.0334(6) Uani 1 1 d . . . . .
O25 O 0.30347(9) 0.42874(17) 0.37412(8) 0.0418(7) Uani 1 1 d . . . . .
O26 O 0.28850(10) 0.51168(17) 0.40777(8) 0.0444(8) Uani 1 1 d . . . . .
O27 O 0.29429(9) 0.53751(19) 0.32381(7) 0.0441(7) Uani 1 1 d . . . . .
O28 O 0.26343(8) 0.60708(18) 0.35173(7) 0.0406(7) Uani 1 1 d . . . . .
O29 O 0.25551(9) 0.65838(17) 0.40666(8) 0.0417(7) Uani 1 1 d . . . . .
O30 O 0.25439(9) 0.79332(17) 0.40261(8) 0.0446(8) Uani 1 1 d . . . . .
O31 O 0.33923(9) 0.63122(17) 0.44099(7) 0.0399(7) Uani 1 1 d . . . . .
O32 O 0.33091(9) 0.76105(17) 0.45083(7) 0.0381(7) Uani 1 1 d . . . . .
C1 C 0.32699(14) 0.9733(2) 0.44641(11) 0.0407(10) Uani 1 1 d D . . . .
C2 C 0.31103(13) 1.0267(2) 0.46719(11) 0.0734(13) Uani 1 1 d D U . . .
C9 C 0.30418(14) 0.9464(3) 0.36187(10) 0.0377(10) Uani 1 1 d . . . . .
C10 C 0.2756(2) 0.9912(4) 0.33220(15) 0.0759(14) Uani 1 1 d . U . . .
C11 C 0.2608(2) 1.0654(4) 0.34515(17) 0.1005(19) Uani 1 1 d . U . . .
H11A H 0.284094 1.096910 0.358023 0.151 Uiso 1 1 calc R . . . .
H11B H 0.243402 1.097404 0.327430 0.151 Uiso 1 1 calc R . . . .
H11C H 0.245487 1.048616 0.358133 0.151 Uiso 1 1 calc R . . . .
C12 C 0.2416(2) 0.9389(4) 0.31197(16) 0.0940(19) Uani 1 1 d . U . . .
H12A H 0.226175 0.919783 0.324552 0.141 Uiso 1 1 calc R . . . .
H12B H 0.223722 0.969249 0.293912 0.141 Uiso 1 1 calc R . . . .
H12C H 0.252681 0.893781 0.304349 0.141 Uiso 1 1 calc R . . . .
C13 C 0.3001(2) 1.0216(4) 0.31233(15) 0.0837(17) Uani 1 1 d . U . . .
H13A H 0.322142 1.055487 0.325483 0.125 Uiso 1 1 calc R . . . .
H13B H 0.311220 0.976516 0.304709 0.125 Uiso 1 1 calc R . . . .
H13C H 0.282261 1.051984 0.294271 0.125 Uiso 1 1 calc R . . . .
C14 C 0.42797(15) 1.0959(2) 0.40161(11) 0.0411(10) Uani 1 1 d D . . . .
C15 C 0.42151(13) 1.1862(2) 0.39403(10) 0.0627(11) Uani 1 1 d D U . . .
C22 C 0.47197(13) 0.9092(2) 0.45645(10) 0.0362(10) Uani 1 1 d . . . . .
C23 C 0.49772(17) 0.8607(3) 0.48596(12) 0.0593(14) Uani 1 1 d . . . . .
C24 C 0.54356(19) 0.8804(5) 0.49580(18) 0.100(2) Uani 1 1 d . . . . .
H24A H 0.552158 0.869921 0.478017 0.150 Uiso 1 1 calc R . . . .
H24B H 0.548067 0.936266 0.501748 0.150 Uiso 1 1 calc R . . . .
H24C H 0.559214 0.847399 0.513823 0.150 Uiso 1 1 calc R . . . .
C25 C 0.4837(2) 0.8771(4) 0.51396(13) 0.088(2) Uani 1 1 d . . . . .
H25A H 0.490599 0.931558 0.521309 0.132 Uiso 1 1 calc GR . . . .
H25B H 0.497330 0.840424 0.531259 0.132 Uiso 1 1 calc GR . . . .
H25C H 0.454467 0.869716 0.506987 0.132 Uiso 1 1 calc GR . . . .
C26 C 0.4893(3) 0.7726(3) 0.47455(18) 0.103(3) Uani 1 1 d . . . . .
H26A H 0.498442 0.763935 0.456900 0.155 Uiso 1 1 calc R . . . .
H26B H 0.504028 0.737129 0.491998 0.155 Uiso 1 1 calc R . . . .
H26C H 0.460347 0.761824 0.467628 0.155 Uiso 1 1 calc R . . . .
C27 C 0.55387(14) 0.9657(3) 0.39082(11) 0.0420(11) Uani 1 1 d D . . . .
C28 C 0.59015(14) 1.0235(3) 0.39726(12) 0.0783(14) Uani 1 1 d D U . . .
C35 C 0.45994(14) 0.9340(3) 0.32254(10) 0.0416(11) Uani 1 1 d D . . . .
C36 C 0.44103(15) 0.9687(3) 0.28864(11) 0.0878(16) Uani 1 1 d D U . . .
C43 C 0.55967(13) 0.7202(3) 0.32506(11) 0.0396(10) Uani 1 1 d D . . . .
C44 C 0.58879(15) 0.7257(3) 0.30686(13) 0.0843(14) Uani 1 1 d D U . . .
C51 C 0.56031(12) 0.6724(3) 0.40400(10) 0.0408(10) Uani 1 1 d D . . . .
C52 C 0.59523(14) 0.6490(3) 0.43494(11) 0.0831(14) Uani 1 1 d D U . . .
C59 C 0.50630(13) 0.4365(2) 0.33502(11) 0.0405(10) Uani 1 1 d D . . . .
C60 C 0.53456(12) 0.3644(2) 0.33659(11) 0.0696(12) Uani 1 1 d D U . . .
C67 C 0.42923(13) 0.5779(3) 0.28143(9) 0.0356(9) Uani 1 1 d D . . . .
C68 C 0.40762(14) 0.5987(3) 0.24597(9) 0.0740(12) Uani 1 1 d D U . . .
C75 C 0.35353(12) 0.3711(2) 0.31137(9) 0.0299(9) Uani 1 1 d . . . . .
C76 C 0.33109(14) 0.3156(2) 0.28313(10) 0.0384(10) Uani 1 1 d . . . . .
C77 C 0.3079(2) 0.3723(4) 0.25542(13) 0.082(2) Uani 1 1 d . . . . .
H77A H 0.327277 0.405685 0.250414 0.123 Uiso 1 1 calc R . . . .
H77B H 0.292329 0.341140 0.236781 0.123 Uiso 1 1 calc R . . . .
H77C H 0.289575 0.405696 0.261631 0.123 Uiso 1 1 calc R . . . .
C78 C 0.30027(16) 0.2628(3) 0.29097(13) 0.0558(13) Uani 1 1 d . . . . .
H78A H 0.281484 0.296340 0.296606 0.084 Uiso 1 1 calc R . . . .
H78B H 0.285189 0.230687 0.272481 0.084 Uiso 1 1 calc R . . . .
H78C H 0.314703 0.228055 0.308758 0.084 Uiso 1 1 calc R . . . .
C79 C 0.36105(19) 0.2630(4) 0.27415(15) 0.0711(17) Uani 1 1 d . . . . .
H79A H 0.380386 0.296648 0.269235 0.107 Uiso 1 1 calc R . . . .
H79B H 0.375584 0.228244 0.291909 0.107 Uiso 1 1 calc R . . . .
H79C H 0.346070 0.230876 0.255632 0.107 Uiso 1 1 calc R . . . .
C80 C 0.42477(12) 0.4463(2) 0.40103(10) 0.0303(9) Uani 1 1 d . . . . .
C81 C 0.45133(15) 0.4628(3) 0.43593(11) 0.0461(11) Uani 1 1 d . . . . .
C82 C 0.4309(2) 0.4338(4) 0.45905(13) 0.084(2) Uani 1 1 d . . . . .
H82A H 0.448575 0.445285 0.480838 0.126 Uiso 1 1 calc R . . . .
H82B H 0.405068 0.461162 0.454301 0.126 Uiso 1 1 calc R . . . .
H82C H 0.426167 0.376707 0.456523 0.126 Uiso 1 1 calc R . . . .
C83 C 0.49391(19) 0.4257(4) 0.44487(15) 0.084(2) Uani 1 1 d . . . . .
H83A H 0.509894 0.437297 0.467056 0.127 Uiso 1 1 calc R . . . .
H83B H 0.491388 0.368389 0.441787 0.127 Uiso 1 1 calc R . . . .
H83C H 0.507357 0.448115 0.431421 0.127 Uiso 1 1 calc R . . . .
C84 C 0.45474(19) 0.5555(3) 0.43770(13) 0.0653(16) Uani 1 1 d . . . . .
H84A H 0.471285 0.571506 0.459271 0.098 Uiso 1 1 calc R . . . .
H84B H 0.467324 0.574233 0.423082 0.098 Uiso 1 1 calc R . . . .
H84C H 0.427723 0.578573 0.431843 0.098 Uiso 1 1 calc R . . . .
C85 C 0.28912(13) 0.4434(2) 0.39555(12) 0.0426(11) Uani 1 1 d D . . . .
C86 C 0.27202(17) 0.3726(3) 0.40851(14) 0.0907(17) Uani 1 1 d D U . . .
C93 C 0.26602(14) 0.5803(3) 0.32637(11) 0.0498(12) Uani 1 1 d D . . . .
C94 C 0.2305(2) 0.6000(5) 0.29454(14) 0.156(4) Uani 1 1 d D U . . .
C101 C 0.23841(13) 0.7264(3) 0.40436(11) 0.0394(10) Uani 1 1 d . . . . .
C102 C 0.19440(17) 0.7289(4) 0.40367(18) 0.0735(13) Uani 1 1 d . U . . .
C103 C 0.16764(18) 0.7667(4) 0.37242(19) 0.0848(16) Uani 1 1 d . U . . .
H10A H 0.177723 0.819737 0.370737 0.127 Uiso 1 1 calc R . . . .
H10B H 0.168198 0.734122 0.354773 0.127 Uiso 1 1 calc R . . . .
H10C H 0.139867 0.770399 0.371774 0.127 Uiso 1 1 calc R . . . .
C104 C 0.1948(2) 0.7825(4) 0.43207(19) 0.0884(16) Uani 1 1 d . U . . .
H10D H 0.211968 0.758189 0.452014 0.133 Uiso 1 1 calc R . . . .
H10E H 0.205478 0.834844 0.430098 0.133 Uiso 1 1 calc R . . . .
H10F H 0.167273 0.787935 0.431783 0.133 Uiso 1 1 calc R . . . .
C105 C 0.17909(18) 0.6447(4) 0.40697(19) 0.0822(15) Uani 1 1 d . U . . .
H10G H 0.196532 0.621449 0.427059 0.123 Uiso 1 1 calc R . . . .
H10H H 0.151366 0.647868 0.406468 0.123 Uiso 1 1 calc R . . . .
H10I H 0.179697 0.611590 0.389467 0.123 Uiso 1 1 calc R . . . .
C106 C 0.34316(12) 0.6907(3) 0.45955(9) 0.0345(9) Uani 1 1 d D . . . .
C107 C 0.36243(12) 0.6734(2) 0.49565(8) 0.0586(10) Uani 1 1 d D U . . .
C3 C 0.3228(7) 1.1131(6) 0.4623(6) 0.0785(19) Uani 0.202(7) 1 d D U P A 1
H3A H 0.309704 1.127734 0.440048 0.118 Uiso 0.202(7) 1 calc R . P A 1
H3B H 0.313953 1.149027 0.475409 0.118 Uiso 0.202(7) 1 calc R . P A 1
H3C H 0.352159 1.116747 0.468463 0.118 Uiso 0.202(7) 1 calc R . P A 1
C5 C 0.3317(7) 1.0027(14) 0.5025(2) 0.0787(19) Uani 0.202(7) 1 d D U P A 1
H5A H 0.361005 1.007377 0.508885 0.118 Uiso 0.202(7) 1 calc R . P A 1
H5B H 0.322307 1.037557 0.515636 0.118 Uiso 0.202(7) 1 calc R . P A 1
H5C H 0.324640 0.947864 0.505273 0.118 Uiso 0.202(7) 1 calc R . P A 1
C7 C 0.2643(2) 1.0195(14) 0.4567(6) 0.0777(19) Uani 0.202(7) 1 d D U P A 1
H7A H 0.251645 1.034808 0.434457 0.117 Uiso 0.202(7) 1 calc R . P A 1
H7B H 0.257152 0.964791 0.459344 0.117 Uiso 0.202(7) 1 calc R . P A 1
H7C H 0.254819 1.054484 0.469706 0.117 Uiso 0.202(7) 1 calc R . P A 1
C17 C 0.4631(2) 1.2292(7) 0.4095(3) 0.066(2) Uani 0.349(8) 1 d D U P B 1
H17A H 0.469777 1.233386 0.432326 0.099 Uiso 0.349(8) 1 calc GR . P B 1
H17B H 0.461356 1.282260 0.400423 0.099 Uiso 0.349(8) 1 calc GR . P B 1
H17C H 0.484099 1.198933 0.405355 0.099 Uiso 0.349(8) 1 calc GR . P B 1
C19 C 0.3887(3) 1.2270(7) 0.4041(4) 0.0688(17) Uani 0.349(8) 1 d D U P B 1
H19A H 0.386883 1.283078 0.398429 0.103 Uiso 0.349(8) 1 calc R . P B 1
H19B H 0.362516 1.201567 0.393281 0.103 Uiso 0.349(8) 1 calc R . P B 1
H19C H 0.396094 1.221842 0.427026 0.103 Uiso 0.349(8) 1 calc R . P B 1
C21 C 0.4084(5) 1.1871(8) 0.35720(14) 0.0694(17) Uani 0.349(8) 1 d D U P B 1
H21A H 0.429258 1.161411 0.351208 0.104 Uiso 0.349(8) 1 calc R . P B 1
H21B H 0.382860 1.158618 0.347669 0.104 Uiso 0.349(8) 1 calc R . P B 1
H21C H 0.404984 1.241878 0.349663 0.104 Uiso 0.349(8) 1 calc R . P B 1
C30 C 0.6285(3) 0.9762(6) 0.4175(3) 0.084(2) Uani 0.550(12) 1 d D U P C 1
H30A H 0.630784 0.928480 0.406048 0.126 Uiso 0.550(12) 1 calc R . P C 1
H30B H 0.652505 1.009181 0.421545 0.126 Uiso 0.550(12) 1 calc R . P C 1
H30C H 0.626325 0.961187 0.437632 0.126 Uiso 0.550(12) 1 calc R . P C 1
C32 C 0.5857(3) 1.0998(5) 0.4149(3) 0.085(2) Uani 0.550(12) 1 d D U P C 1
H32A H 0.609186 1.134066 0.418399 0.127 Uiso 0.550(12) 1 calc R . P C 1
H32B H 0.561109 1.127914 0.402155 0.127 Uiso 0.550(12) 1 calc R . P C 1
H32C H 0.584189 1.085442 0.435321 0.127 Uiso 0.550(12) 1 calc R . P C 1
C34 C 0.5921(4) 1.0446(7) 0.36446(18) 0.0842(19) Uani 0.550(12) 1 d D U P C 1
H34A H 0.594870 0.996055 0.353681 0.126 Uiso 0.550(12) 1 calc R . P C 1
H34B H 0.567300 1.072119 0.351616 0.126 Uiso 0.550(12) 1 calc R . P C 1
H34C H 0.615387 1.078985 0.367466 0.126 Uiso 0.550(12) 1 calc R . P C 1
C37 C 0.4091(3) 1.0339(5) 0.2855(2) 0.093(2) Uani 0.647(9) 1 d D U P D 1
H37A H 0.387500 1.012258 0.291754 0.140 Uiso 0.647(9) 1 calc R . P D 1
H37B H 0.421872 1.078429 0.299336 0.140 Uiso 0.647(9) 1 calc R . P D 1
H37C H 0.397613 1.052094 0.263592 0.140 Uiso 0.647(9) 1 calc R . P D 1
C39 C 0.4204(3) 0.8997(5) 0.2658(2) 0.094(2) Uani 0.647(9) 1 d D U P D 1
H39A H 0.440339 0.858177 0.267557 0.141 Uiso 0.647(9) 1 calc R . P D 1
H39B H 0.398426 0.877982 0.271436 0.141 Uiso 0.647(9) 1 calc R . P D 1
H39C H 0.409570 0.919433 0.244052 0.141 Uiso 0.647(9) 1 calc R . P D 1
C41 C 0.4752(2) 1.0031(6) 0.2788(2) 0.0917(19) Uani 0.647(9) 1 d D U P D 1
H41A H 0.495383 0.962077 0.280732 0.138 Uiso 0.647(9) 1 calc R . P D 1
H41B H 0.463743 1.021348 0.256834 0.138 Uiso 0.647(9) 1 calc R . P D 1
H41C H 0.488002 1.047683 0.292578 0.138 Uiso 0.647(9) 1 calc R . P D 1
C45 C 0.5614(2) 0.7471(5) 0.27261(18) 0.0943(18) Uani 0.710(6) 1 d D U P E 1
H45A H 0.541164 0.705563 0.264046 0.141 Uiso 0.710(6) 1 calc R . P E 1
H45B H 0.547879 0.797519 0.272574 0.141 Uiso 0.710(6) 1 calc R . P E 1
H45C H 0.577930 0.751707 0.259522 0.141 Uiso 0.710(6) 1 calc R . P E 1
C47 C 0.6100(2) 0.6459(4) 0.3067(2) 0.0879(18) Uani 0.710(6) 1 d D U P E 1
H47A H 0.589613 0.604610 0.298110 0.132 Uiso 0.710(6) 1 calc R . P E 1
H47B H 0.626437 0.650558 0.293595 0.132 Uiso 0.710(6) 1 calc R . P E 1
H47C H 0.627326 0.632096 0.328356 0.132 Uiso 0.710(6) 1 calc R . P E 1
C49 C 0.6208(2) 0.7911(4) 0.3204(2) 0.0880(18) Uani 0.710(6) 1 d D U P E 1
H49A H 0.638645 0.792910 0.308358 0.132 Uiso 0.710(6) 1 calc R . P E 1
H49B H 0.607274 0.842262 0.318850 0.132 Uiso 0.710(6) 1 calc R . P E 1
H49C H 0.636695 0.779623 0.342613 0.132 Uiso 0.710(6) 1 calc R . P E 1
C54 C 0.6089(4) 0.5633(5) 0.4318(3) 0.091(2) Uani 0.450(7) 1 d D U P F 1
H54A H 0.618254 0.560536 0.414053 0.137 Uiso 0.450(7) 1 calc R . P F 1
H54B H 0.630990 0.548332 0.451334 0.137 Uiso 0.450(7) 1 calc R . P F 1
H54C H 0.586170 0.527078 0.428053 0.137 Uiso 0.450(7) 1 calc R . P F 1
C56 C 0.5805(4) 0.6533(8) 0.4630(2) 0.0890(18) Uani 0.450(7) 1 d D U P F 1
H56A H 0.557704 0.617105 0.459251 0.134 Uiso 0.450(7) 1 calc R . P F 1
H56B H 0.602539 0.638222 0.482542 0.134 Uiso 0.450(7) 1 calc R . P F 1
H56C H 0.571862 0.707404 0.465042 0.134 Uiso 0.450(7) 1 calc R . P F 1
C58 C 0.6313(3) 0.7062(7) 0.4408(3) 0.090(2) Uani 0.450(7) 1 d D U P F 1
H58A H 0.640517 0.703265 0.423001 0.136 Uiso 0.450(7) 1 calc R . P F 1
H58B H 0.622695 0.760294 0.442795 0.136 Uiso 0.450(7) 1 calc R . P F 1
H58C H 0.653372 0.691112 0.460295 0.136 Uiso 0.450(7) 1 calc R . P F 1
C61 C 0.5429(5) 0.3014(9) 0.3634(4) 0.0755(19) Uani 0.290(10) 1 d D U P G 1
H61A H 0.561084 0.260637 0.360863 0.113 Uiso 0.290(10) 1 calc R . P G 1
H61B H 0.555509 0.327010 0.384006 0.113 Uiso 0.290(10) 1 calc R . P G 1
H61C H 0.517411 0.276919 0.362134 0.113 Uiso 0.290(10) 1 calc R . P G 1
C63 C 0.5753(3) 0.4015(10) 0.3373(5) 0.069(2) Uani 0.290(10) 1 d D U P G 1
H63A H 0.569663 0.440814 0.320463 0.104 Uiso 0.290(10) 1 calc R . P G 1
H63B H 0.589007 0.426938 0.357822 0.104 Uiso 0.290(10) 1 calc R . P G 1
H63C H 0.592533 0.359782 0.334186 0.104 Uiso 0.290(10) 1 calc R . P G 1
C65 C 0.5117(5) 0.3257(11) 0.3035(3) 0.076(2) Uani 0.290(10) 1 d D U P G 1
H65A H 0.506635 0.365815 0.286987 0.115 Uiso 0.290(10) 1 calc R . P G 1
H65B H 0.528179 0.283175 0.299961 0.115 Uiso 0.290(10) 1 calc R . P G 1
H65C H 0.485910 0.304069 0.303027 0.115 Uiso 0.290(10) 1 calc R . P G 1
C69 C 0.3675(2) 0.6409(5) 0.24264(19) 0.0842(16) Uani 0.770(6) 1 d D U P H 1
H69A H 0.352939 0.654985 0.220462 0.126 Uiso 0.770(6) 1 calc R . P H 1
H69B H 0.350774 0.605333 0.249752 0.126 Uiso 0.770(6) 1 calc R . P H 1
H69C H 0.373401 0.688871 0.255589 0.126 Uiso 0.770(6) 1 calc R . P H 1
C71 C 0.3979(2) 0.5205(4) 0.22676(17) 0.0822(16) Uani 0.770(6) 1 d D U P H 1
H71A H 0.384242 0.532586 0.204277 0.123 Uiso 0.770(6) 1 calc R . P H 1
H71B H 0.423070 0.492076 0.229902 0.123 Uiso 0.770(6) 1 calc R . P H 1
H71C H 0.380327 0.487642 0.233988 0.123 Uiso 0.770(6) 1 calc R . P H 1
C73 C 0.4331(2) 0.6530(4) 0.23295(18) 0.0786(16) Uani 0.770(6) 1 d D U P H 1
H73A H 0.417986 0.664109 0.210571 0.118 Uiso 0.770(6) 1 calc R . P H 1
H73B H 0.438941 0.702749 0.244821 0.118 Uiso 0.770(6) 1 calc R . P H 1
H73C H 0.458506 0.626506 0.235237 0.118 Uiso 0.770(6) 1 calc R . P H 1
C87 C 0.2813(5) 0.2916(5) 0.3966(4) 0.096(2) Uani 0.399(9) 1 d D U P I 1
H87A H 0.270431 0.291042 0.373405 0.144 Uiso 0.399(9) 1 calc R . P I 1
H87B H 0.310594 0.283509 0.404235 0.144 Uiso 0.399(9) 1 calc R . P I 1
H87C H 0.268806 0.249218 0.404480 0.144 Uiso 0.399(9) 1 calc R . P I 1
C89 C 0.2257(2) 0.3874(9) 0.3957(4) 0.097(2) Uani 0.399(9) 1 d D U P I 1
H89A H 0.220189 0.438533 0.403390 0.145 Uiso 0.399(9) 1 calc R . P I 1
H89B H 0.215397 0.387565 0.372583 0.145 Uiso 0.399(9) 1 calc R . P I 1
H89C H 0.212459 0.345329 0.403156 0.145 Uiso 0.399(9) 1 calc R . P I 1
C91 C 0.2891(5) 0.3744(9) 0.44519(19) 0.098(2) Uani 0.399(9) 1 d D U P I 1
H91A H 0.283095 0.425687 0.452490 0.147 Uiso 0.399(9) 1 calc R . P I 1
H91B H 0.276613 0.332230 0.453235 0.147 Uiso 0.399(9) 1 calc R . P I 1
H91C H 0.318401 0.366521 0.452989 0.147 Uiso 0.399(9) 1 calc R . P I 1
C95 C 0.1937(4) 0.5608(12) 0.3002(4) 0.161(4) Uani 0.383(8) 1 d D U P J 1
H95A H 0.192466 0.580169 0.320178 0.241 Uiso 0.383(8) 1 calc R . P J 1
H95B H 0.168645 0.574611 0.282824 0.241 Uiso 0.383(8) 1 calc R . P J 1
H95C H 0.197014 0.503275 0.301261 0.241 Uiso 0.383(8) 1 calc R . P J 1
C97 C 0.2330(5) 0.5697(12) 0.2626(3) 0.159(4) Uani 0.383(8) 1 d D U P J 1
H97A H 0.208805 0.586454 0.244997 0.239 Uiso 0.383(8) 1 calc R . P J 1
H97B H 0.256999 0.591795 0.260025 0.239 Uiso 0.383(8) 1 calc R . P J 1
H97C H 0.234646 0.511851 0.263030 0.239 Uiso 0.383(8) 1 calc R . P J 1
C99 C 0.2263(6) 0.6925(6) 0.2940(4) 0.158(4) Uani 0.383(8) 1 d D U P J 1
H99A H 0.224793 0.710566 0.314008 0.237 Uiso 0.383(8) 1 calc R . P J 1
H99B H 0.249789 0.716472 0.291123 0.237 Uiso 0.383(8) 1 calc R . P J 1
H99C H 0.201690 0.708134 0.276512 0.237 Uiso 0.383(8) 1 calc R . P J 1
C108 C 0.3358(3) 0.6132(6) 0.5052(2) 0.0653(17) Uani 0.567(15) 1 d D U P K 1
H10J H 0.348035 0.602550 0.527939 0.098 Uiso 0.567(15) 1 calc R . P K 1
H10K H 0.308732 0.635314 0.500276 0.098 Uiso 0.567(15) 1 calc R . P K 1
H10L H 0.333886 0.563857 0.493483 0.098 Uiso 0.567(15) 1 calc R . P K 1
C110 C 0.3659(4) 0.7522(4) 0.5143(2) 0.0636(17) Uani 0.567(15) 1 d D U P K 1
H11D H 0.378049 0.741635 0.536978 0.095 Uiso 0.567(15) 1 calc R . P K 1
H11E H 0.382950 0.789459 0.508231 0.095 Uiso 0.567(15) 1 calc R . P K 1
H11F H 0.339001 0.775032 0.509242 0.095 Uiso 0.567(15) 1 calc R . P K 1
C112 C 0.4052(2) 0.6381(8) 0.5024(2) 0.0663(17) Uani 0.567(15) 1 d D U P K 1
H11G H 0.418172 0.626603 0.524961 0.099 Uiso 0.567(15) 1 calc R . P K 1
H11H H 0.402754 0.589233 0.490241 0.099 Uiso 0.567(15) 1 calc R . P K 1
H11I H 0.421621 0.676285 0.496110 0.099 Uiso 0.567(15) 1 calc R . P K 1
C4 C 0.3419(2) 1.0924(4) 0.48422(18) 0.0794(16) Uani 0.798(7) 1 d D U P A 2
H4A H 0.367066 1.068012 0.498207 0.119 Uiso 0.798(7) 1 calc R . P A 2
H4B H 0.347432 1.125139 0.468471 0.119 Uiso 0.798(7) 1 calc R . P A 2
H4C H 0.330715 1.125521 0.496707 0.119 Uiso 0.798(7) 1 calc R . P A 2
C6 C 0.3028(2) 0.9731(4) 0.49205(16) 0.0773(15) Uani 0.798(7) 1 d D U P A 2
H6A H 0.283345 0.931917 0.481176 0.116 Uiso 0.798(7) 1 calc R . P A 2
H6B H 0.328103 0.948503 0.505675 0.116 Uiso 0.798(7) 1 calc R . P A 2
H6C H 0.291801 1.005241 0.504948 0.116 Uiso 0.798(7) 1 calc R . P A 2
C8 C 0.27079(19) 1.0642(4) 0.44481(17) 0.0848(17) Uani 0.798(7) 1 d D U P A 2
H8A H 0.251649 1.022253 0.434263 0.127 Uiso 0.798(7) 1 calc R . P A 2
H8B H 0.259340 1.097233 0.457163 0.127 Uiso 0.798(7) 1 calc R . P A 2
H8C H 0.276057 1.096852 0.428928 0.127 Uiso 0.798(7) 1 calc R . P A 2
C16 C 0.4597(2) 1.2246(4) 0.3906(2) 0.0664(15) Uani 0.651(8) 1 d D U P B 2
H16A H 0.482446 1.221077 0.410834 0.100 Uiso 0.651(8) 1 calc R . P B 2
H16B H 0.466345 1.196611 0.374327 0.100 Uiso 0.651(8) 1 calc R . P B 2
H16C H 0.454127 1.280256 0.384633 0.100 Uiso 0.651(8) 1 calc R . P B 2
C18 C 0.4112(3) 1.2285(4) 0.42082(17) 0.0618(16) Uani 0.651(8) 1 d D U P B 2
H18A H 0.387303 1.203963 0.422734 0.093 Uiso 0.651(8) 1 calc R . P B 2
H18B H 0.434123 1.223369 0.440884 0.093 Uiso 0.651(8) 1 calc R . P B 2
H18C H 0.405892 1.284571 0.415587 0.093 Uiso 0.651(8) 1 calc R . P B 2
C20 C 0.3845(2) 1.1909(5) 0.36217(16) 0.0758(17) Uani 0.651(8) 1 d D U P B 2
H20A H 0.360973 1.166499 0.364819 0.114 Uiso 0.651(8) 1 calc R . P B 2
H20B H 0.378585 1.246319 0.356014 0.114 Uiso 0.651(8) 1 calc R . P B 2
H20C H 0.390804 1.162675 0.345708 0.114 Uiso 0.651(8) 1 calc R . P B 2
C29 C 0.6306(3) 0.9813(7) 0.4011(4) 0.0834(19) Uani 0.450(12) 1 d D U P C 2
H29A H 0.652029 1.020842 0.405021 0.125 Uiso 0.450(12) 1 calc R . P C 2
H29B H 0.637745 0.944407 0.418858 0.125 Uiso 0.450(12) 1 calc R . P C 2
H29C H 0.627476 0.952250 0.381661 0.125 Uiso 0.450(12) 1 calc R . P C 2
C31 C 0.5946(4) 1.0716(8) 0.4276(3) 0.084(2) Uani 0.450(12) 1 d D U P C 2
H31A H 0.568899 1.097643 0.424829 0.126 Uiso 0.450(12) 1 calc R . P C 2
H31B H 0.601813 1.035741 0.445763 0.126 Uiso 0.450(12) 1 calc R . P C 2
H31C H 0.615720 1.111511 0.431278 0.126 Uiso 0.450(12) 1 calc R . P C 2
C33 C 0.5765(4) 1.0785(8) 0.3677(2) 0.084(2) Uani 0.450(12) 1 d D U P C 2
H33A H 0.551107 1.104428 0.365678 0.126 Uiso 0.450(12) 1 calc R . P C 2
H33B H 0.597312 1.118594 0.370091 0.126 Uiso 0.450(12) 1 calc R . P C 2
H33C H 0.572660 1.046939 0.348728 0.126 Uiso 0.450(12) 1 calc R . P C 2
C38 C 0.3968(3) 0.9943(11) 0.2824(4) 0.091(2) Uani 0.353(9) 1 d D U P D 2
H38A H 0.395875 1.023951 0.300645 0.136 Uiso 0.353(9) 1 calc R . P D 2
H38B H 0.387027 1.027855 0.263552 0.136 Uiso 0.353(9) 1 calc R . P D 2
H38C H 0.379684 0.947313 0.279104 0.136 Uiso 0.353(9) 1 calc R . P D 2
C40 C 0.4422(5) 0.9219(10) 0.2596(3) 0.094(2) Uani 0.353(9) 1 d D U P D 2
H40A H 0.428979 0.952695 0.240379 0.141 Uiso 0.353(9) 1 calc R . P D 2
H40B H 0.470369 0.911900 0.262144 0.141 Uiso 0.353(9) 1 calc R . P D 2
H40C H 0.428139 0.871389 0.258103 0.141 Uiso 0.353(9) 1 calc R . P D 2
C42 C 0.4676(4) 1.0441(7) 0.2932(4) 0.092(2) Uani 0.353(9) 1 d D U P D 2
H42A H 0.466946 1.073923 0.311462 0.137 Uiso 0.353(9) 1 calc R . P D 2
H42B H 0.495457 1.028685 0.296733 0.137 Uiso 0.353(9) 1 calc R . P D 2
H42C H 0.457122 1.077121 0.274220 0.137 Uiso 0.353(9) 1 calc R . P D 2
C46 C 0.5780(5) 0.6719(9) 0.2774(3) 0.089(2) Uani 0.290(6) 1 d D U P E 2
H46A H 0.597912 0.679224 0.267444 0.134 Uiso 0.290(6) 1 calc R . P E 2
H46B H 0.578048 0.616588 0.283804 0.134 Uiso 0.290(6) 1 calc R . P E 2
H46C H 0.551104 0.685883 0.262382 0.134 Uiso 0.290(6) 1 calc R . P E 2
C48 C 0.6290(3) 0.6978(11) 0.3322(3) 0.090(2) Uani 0.290(6) 1 d D U P E 2
H48A H 0.635884 0.731890 0.350795 0.135 Uiso 0.290(6) 1 calc R . P E 2
H48B H 0.626199 0.643124 0.338146 0.135 Uiso 0.290(6) 1 calc R . P E 2
H48C H 0.650533 0.700674 0.323527 0.135 Uiso 0.290(6) 1 calc R . P E 2
C50 C 0.5934(5) 0.8120(5) 0.2974(4) 0.088(2) Uani 0.290(6) 1 d D U P E 2
H50A H 0.600263 0.846063 0.316105 0.132 Uiso 0.290(6) 1 calc R . P E 2
H50B H 0.614931 0.814808 0.288852 0.132 Uiso 0.290(6) 1 calc R . P E 2
H50C H 0.567957 0.829829 0.281415 0.132 Uiso 0.290(6) 1 calc R . P E 2
C53 C 0.6286(3) 0.6083(7) 0.4261(2) 0.0904(18) Uani 0.550(7) 1 d D U P F 2
H53A H 0.638902 0.645422 0.414268 0.136 Uiso 0.550(7) 1 calc R . P F 2
H53B H 0.650686 0.591851 0.445337 0.136 Uiso 0.550(7) 1 calc R . P F 2
H53C H 0.617336 0.561801 0.412934 0.136 Uiso 0.550(7) 1 calc R . P F 2
C55 C 0.5788(3) 0.5906(6) 0.4536(2) 0.0906(19) Uani 0.550(7) 1 d D U P F 2
H55A H 0.557684 0.616556 0.459168 0.136 Uiso 0.550(7) 1 calc R . P F 2
H55B H 0.567452 0.544059 0.440513 0.136 Uiso 0.550(7) 1 calc R . P F 2
H55C H 0.600803 0.574109 0.472916 0.136 Uiso 0.550(7) 1 calc R . P F 2
C57 C 0.6129(3) 0.7228(5) 0.4556(2) 0.091(2) Uani 0.550(7) 1 d D U P F 2
H57A H 0.591768 0.748436 0.461187 0.136 Uiso 0.550(7) 1 calc R . P F 2
H57B H 0.635057 0.706632 0.474888 0.136 Uiso 0.550(7) 1 calc R . P F 2
H57C H 0.623128 0.759905 0.443731 0.136 Uiso 0.550(7) 1 calc R . P F 2
C62 C 0.5525(2) 0.3428(5) 0.37262(15) 0.0730(17) Uani 0.710(10) 1 d D U P G 2
H62A H 0.530536 0.329196 0.379827 0.110 Uiso 0.710(10) 1 calc R . P G 2
H62B H 0.570770 0.297504 0.375837 0.110 Uiso 0.710(10) 1 calc R . P G 2
H62C H 0.567499 0.388116 0.384693 0.110 Uiso 0.710(10) 1 calc R . P G 2
C64 C 0.5693(2) 0.3862(5) 0.3247(2) 0.0703(17) Uani 0.710(10) 1 d D U P G 2
H64A H 0.586259 0.339665 0.326082 0.105 Uiso 0.710(10) 1 calc R . P G 2
H64B H 0.557729 0.404123 0.302724 0.105 Uiso 0.710(10) 1 calc R . P G 2
H64C H 0.585804 0.428620 0.337896 0.105 Uiso 0.710(10) 1 calc R . P G 2
C66 C 0.5097(2) 0.2925(4) 0.3174(2) 0.0799(17) Uani 0.710(10) 1 d D U P G 2
H66A H 0.488077 0.279530 0.325127 0.120 Uiso 0.710(10) 1 calc R . P G 2
H66B H 0.497969 0.306333 0.294986 0.120 Uiso 0.710(10) 1 calc R . P G 2
H66C H 0.527576 0.246776 0.320243 0.120 Uiso 0.710(10) 1 calc R . P G 2
C70 C 0.3620(2) 0.5785(12) 0.2305(5) 0.0807(19) Uani 0.230(6) 1 d D U P H 2
H70A H 0.351975 0.594408 0.208285 0.121 Uiso 0.230(6) 1 calc R . P H 2
H70B H 0.358260 0.521453 0.232001 0.121 Uiso 0.230(6) 1 calc R . P H 2
H70C H 0.347096 0.606810 0.241594 0.121 Uiso 0.230(6) 1 calc R . P H 2
C72 C 0.4316(6) 0.5492(11) 0.2301(4) 0.0795(18) Uani 0.230(6) 1 d D U P H 2
H72A H 0.420418 0.557889 0.207170 0.119 Uiso 0.230(6) 1 calc R . P H 2
H72B H 0.460046 0.565370 0.238426 0.119 Uiso 0.230(6) 1 calc R . P H 2
H72C H 0.429648 0.493004 0.234512 0.119 Uiso 0.230(6) 1 calc R . P H 2
C74 C 0.4139(6) 0.6881(5) 0.2414(5) 0.0802(19) Uani 0.230(6) 1 d D U P H 2
H74A H 0.400416 0.702049 0.219090 0.120 Uiso 0.230(6) 1 calc R . P H 2
H74B H 0.402476 0.719302 0.254246 0.120 Uiso 0.230(6) 1 calc R . P H 2
H74C H 0.442858 0.699201 0.247991 0.120 Uiso 0.230(6) 1 calc R . P H 2
C88 C 0.2576(4) 0.3057(5) 0.3834(2) 0.098(2) Uani 0.601(9) 1 d D U P I 2
H88A H 0.279987 0.289483 0.377122 0.147 Uiso 0.601(9) 1 calc R . P I 2
H88B H 0.248463 0.260418 0.392479 0.147 Uiso 0.601(9) 1 calc R . P I 2
H88C H 0.235259 0.325150 0.364920 0.147 Uiso 0.601(9) 1 calc R . P I 2
C90 C 0.2369(3) 0.3991(6) 0.4188(3) 0.095(2) Uani 0.601(9) 1 d D U P I 2
H90A H 0.226697 0.353411 0.426857 0.142 Uiso 0.601(9) 1 calc R . P I 2
H90B H 0.246702 0.439147 0.435441 0.142 Uiso 0.601(9) 1 calc R . P I 2
H90C H 0.215093 0.421483 0.400620 0.142 Uiso 0.601(9) 1 calc R . P I 2
C92 C 0.3081(3) 0.3430(6) 0.4377(2) 0.100(2) Uani 0.601(9) 1 d D U P I 2
H92A H 0.330157 0.326369 0.431029 0.150 Uiso 0.601(9) 1 calc R . P I 2
H92B H 0.317492 0.385833 0.453170 0.150 Uiso 0.601(9) 1 calc R . P I 2
H92C H 0.299443 0.298131 0.447293 0.150 Uiso 0.601(9) 1 calc R . P I 2
C96 C 0.2078(4) 0.5202(6) 0.2816(3) 0.162(4) Uani 0.617(8) 1 d D U P J 2
H96A H 0.226872 0.481466 0.279173 0.243 Uiso 0.617(8) 1 calc R . P J 2
H96B H 0.196025 0.499960 0.296544 0.243 Uiso 0.617(8) 1 calc R . P J 2
H96C H 0.186253 0.529609 0.261101 0.243 Uiso 0.617(8) 1 calc R . P J 2
C98 C 0.2505(3) 0.6314(8) 0.2712(3) 0.160(4) Uani 0.617(8) 1 d D U P J 2
H98A H 0.269223 0.591551 0.268831 0.240 Uiso 0.617(8) 1 calc R . P J 2
H98B H 0.229496 0.641981 0.250507 0.240 Uiso 0.617(8) 1 calc R . P J 2
H98C H 0.265327 0.680281 0.279560 0.240 Uiso 0.617(8) 1 calc R . P J 2
C100 C 0.2004(3) 0.6630(7) 0.2986(3) 0.158(4) Uani 0.617(8) 1 d D U P J 2
H10M H 0.178923 0.672970 0.278135 0.236 Uiso 0.617(8) 1 calc R . P J 2
H10N H 0.188499 0.642980 0.313510 0.236 Uiso 0.617(8) 1 calc R . P J 2
H10O H 0.214921 0.712230 0.306788 0.236 Uiso 0.617(8) 1 calc R . P J 2
C109 C 0.3248(3) 0.6454(10) 0.5026(3) 0.0638(17) Uani 0.433(15) 1 d D U P K 2
H10P H 0.332836 0.632342 0.525081 0.096 Uiso 0.433(15) 1 calc R . P K 2
H10Q H 0.304575 0.687727 0.497260 0.096 Uiso 0.433(15) 1 calc R . P K 2
H10R H 0.313177 0.598497 0.489886 0.096 Uiso 0.433(15) 1 calc R . P K 2
C111 C 0.3816(4) 0.7472(6) 0.5162(3) 0.0648(19) Uani 0.433(15) 1 d D U P K 2
H11J H 0.393015 0.731840 0.538480 0.097 Uiso 0.433(15) 1 calc R . P K 2
H11K H 0.402955 0.768562 0.509712 0.097 Uiso 0.433(15) 1 calc R . P K 2
H11L H 0.360754 0.787535 0.513242 0.097 Uiso 0.433(15) 1 calc R . P K 2
C113 C 0.3939(4) 0.6051(7) 0.5027(3) 0.0656(18) Uani 0.433(15) 1 d D U P K 2
H11M H 0.405464 0.595581 0.525563 0.098 Uiso 0.433(15) 1 calc R . P K 2
H11N H 0.380515 0.556910 0.491956 0.098 Uiso 0.433(15) 1 calc R . P K 2
H11O H 0.415394 0.619754 0.495159 0.098 Uiso 0.433(15) 1 calc R . P K 2
Br3 Br 0.37132(12) 0.70424(18) 0.33069(10) 0.0795(16) Uani 0.205(3) 1 d D . P L
1
Br4 Br 0.35643(19) 0.83134(18) 0.31432(13) 0.0900(18) Uani 0.205(3) 1 d D . P L
1
Br1 Br 0.39916(6) 0.74753(14) 0.33091(8) 0.0679(12) Uani 0.262(3) 1 d D . P M 2
Br2 Br 0.33281(9) 0.7799(4) 0.31594(13) 0.1131(19) Uani 0.262(3) 1 d D . P M 2
Br7 Br 0.3512(5) 0.7547(7) 0.3405(3) 0.115(5) Uani 0.096(3) 1 d D . P N 3
Br8 Br 0.3785(4) 0.7812(12) 0.3036(3) 0.157(7) Uani 0.096(3) 1 d D . P N 3
Br5 Br 0.3786(4) 0.7924(12) 0.3403(3) 0.222(9) Uani 0.141(4) 1 d D U P O 4
Br6 Br 0.3341(5) 0.7185(7) 0.3014(3) 0.254(10) Uani 0.141(4) 1 d D U P O 4


_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(2) . ?
Cr1 F8 1.911(2) . ?
Cr1 O1 1.955(3) . ?
Cr1 O3 1.953(3) . ?
Cr1 O30 1.948(3) . ?
Cr1 O32 1.967(3) . ?
Cr2 F1 1.915(2) . ?
Cr2 F2 1.924(2) . ?
Cr2 O2 1.960(3) . ?
Cr2 O4 1.964(3) . ?
Cr2 O5 1.948(3) . ?
Cr2 O7 1.952(3) . ?
Cr3 F2 1.919(2) . ?
Cr3 F3 1.922(2) . ?
Cr3 O6 1.943(3) . ?
Cr3 O8 1.946(3) . ?
Cr3 O9 1.948(3) . ?
Cr3 O11 1.956(3) . ?
Cr4 F3 1.912(2) . ?
Cr4 F4 1.911(2) . ?
Cr4 O10 1.949(3) . ?
Cr4 O12 1.953(3) . ?
Cr4 O13 1.954(3) . ?
Cr4 O15 1.956(3) . ?
Cr5 F4 1.910(2) . ?
Cr5 F5 1.904(2) . ?
Cr5 O14 1.957(3) . ?
Cr5 O16 1.958(3) . ?
Cr5 O17 1.953(3) . ?
Cr5 O19 1.962(3) . ?
Cr6 F5 1.917(2) . ?
Cr6 F6 1.921(2) . ?
Cr6 O18 1.943(3) . ?
Cr6 O20 1.962(3) . ?
Cr6 O21 1.954(3) . ?
Cr6 O23 1.961(3) . ?
Cr7 F6 1.925(2) . ?
Cr7 F7 1.911(2) . ?
Cr7 O22 1.951(3) . ?
Cr7 O24 1.954(3) . ?
Cr7 O25 1.952(3) . ?
Cr7 O27 1.958(3) . ?
Cr8 F7 1.904(2) . ?
Cr8 F8 1.914(2) . ?
Cr8 O26 1.954(3) . ?
Cr8 O28 1.954(3) . ?
Cr8 O29 1.954(3) . ?
Cr8 O31 1.955(3) . ?
O1 C1 1.253(5) . ?
O2 C1 1.252(5) . ?
O3 C9 1.259(5) . ?
O4 C9 1.254(5) . ?
O5 C14 1.248(5) . ?
O6 C14 1.251(5) . ?
O7 C22 1.245(5) . ?
O8 C22 1.252(5) . ?
O9 C27 1.234(5) . ?
O10 C27 1.233(5) . ?
O11 C35 1.245(5) . ?
O12 C35 1.248(6) . ?
O13 C43 1.236(5) . ?
O14 C43 1.239(5) . ?
O15 C51 1.246(5) . ?
O16 C51 1.252(5) . ?
O17 C59 1.255(5) . ?
O18 C59 1.243(5) . ?
O19 C67 1.256(5) . ?
O20 C67 1.254(5) . ?
O21 C75 1.257(5) . ?
O22 C75 1.253(5) . ?
O23 C80 1.267(5) . ?
O24 C80 1.261(5) . ?
O25 C85 1.253(5) . ?
O26 C85 1.260(5) . ?
O27 C93 1.253(5) . ?
O28 C93 1.247(5) . ?
O29 C101 1.262(5) . ?
O30 C101 1.256(5) . ?
O31 C106 1.261(5) . ?
O32 C106 1.254(5) . ?
C1 C2 1.526(3) . ?
C2 C3 1.526(4) . ?
C2 C5 1.525(4) . ?
C2 C7 1.526(4) . ?
C2 C4 1.525(4) . ?
C2 C6 1.527(3) . ?
C2 C8 1.525(3) . ?
C9 C10 1.526(7) . ?
C10 C11 1.528(9) . ?
C10 C12 1.481(9) . ?
C10 C13 1.521(9) . ?
C14 C15 1.533(3) . ?
C15 C17 1.534(3) . ?
C15 C19 1.531(3) . ?
C15 C21 1.534(3) . ?
C15 C16 1.531(3) . ?
C15 C18 1.535(3) . ?
C15 C20 1.532(3) . ?
C22 C23 1.523(6) . ?
C23 C24 1.530(8) . ?
C23 C25 1.520(8) . ?
C23 C26 1.539(8) . ?
C27 C28 1.528(4) . ?
C28 C30 1.528(4) . ?
C28 C32 1.527(4) . ?
C28 C34 1.528(4) . ?
C28 C29 1.527(4) . ?
C28 C31 1.528(4) . ?
C28 C33 1.528(4) . ?
C35 C36 1.523(4) . ?
C36 C37 1.522(4) . ?
C36 C39 1.525(4) . ?
C36 C41 1.523(4) . ?
C36 C38 1.523(4) . ?
C36 C40 1.521(4) . ?
C36 C42 1.524(4) . ?
C43 C44 1.516(4) . ?
C44 C45 1.517(4) . ?
C44 C47 1.516(4) . ?
C44 C49 1.514(4) . ?
C44 C46 1.515(4) . ?
C44 C48 1.516(4) . ?
C44 C50 1.516(4) . ?
C51 C52 1.519(4) . ?
C52 C54 1.520(4) . ?
C52 C56 1.518(4) . ?
C52 C58 1.519(4) . ?
C52 C53 1.517(4) . ?
C52 C55 1.518(4) . ?
C52 C57 1.520(4) . ?
C59 C60 1.534(3) . ?
C60 C61 1.533(3) . ?
C60 C63 1.535(3) . ?
C60 C65 1.535(3) . ?
C60 C62 1.537(3) . ?
C60 C64 1.533(3) . ?
C60 C66 1.535(3) . ?
C67 C68 1.521(3) . ?
C68 C69 1.522(4) . ?
C68 C71 1.522(4) . ?
C68 C73 1.521(4) . ?
C68 C70 1.521(4) . ?
C68 C72 1.521(4) . ?
C68 C74 1.521(4) . ?
C75 C76 1.524(6) . ?
C76 C77 1.527(7) . ?
C76 C78 1.522(6) . ?
C76 C79 1.522(7) . ?
C80 C81 1.516(6) . ?
C81 C82 1.529(8) . ?
C81 C83 1.519(7) . ?
C81 C84 1.541(7) . ?
C85 C86 1.522(4) . ?
C86 C87 1.522(4) . ?
C86 C89 1.522(4) . ?
C86 C91 1.522(4) . ?
C86 C88 1.522(4) . ?
C86 C90 1.522(4) . ?
C86 C92 1.523(4) . ?
C93 C94 1.539(5) . ?
C94 C95 1.540(5) . ?
C94 C97 1.538(5) . ?
C94 C99 1.540(5) . ?
C94 C96 1.540(5) . ?
C94 C98 1.541(5) . ?
C94 C100 1.538(5) . ?
C101 C102 1.524(6) . ?
C102 C103 1.500(9) . ?
C102 C104 1.542(9) . ?
C102 C105 1.521(8) . ?
C106 C107 1.526(3) . ?
C107 C108 1.527(3) . ?
C107 C110 1.527(3) . ?
C107 C112 1.527(3) . ?
C107 C109 1.529(3) . ?
C107 C111 1.526(3) . ?
C107 C113 1.527(3) . ?
Br3 Br4 2.228(3) . ?
Br1 Br2 2.226(3) . ?
Br7 Br8 2.226(3) . ?
Br5 Br6 2.226(3) . ?

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 89.56(9) . . ?
F1 Cr1 O1 93.32(11) . . ?
F1 Cr1 O3 91.35(11) . . ?
F1 Cr1 O30 179.44(13) . . ?
F1 Cr1 O32 89.27(11) . . ?
F8 Cr1 O1 177.11(12) . . ?
F8 Cr1 O3 90.30(11) . . ?
F8 Cr1 O30 90.20(11) . . ?
F8 Cr1 O32 92.51(11) . . ?
O1 Cr1 O32 87.80(13) . . ?
O3 Cr1 O1 89.37(13) . . ?
O3 Cr1 O32 177.13(13) . . ?
O30 Cr1 O1 86.93(13) . . ?
O30 Cr1 O3 88.15(13) . . ?
O30 Cr1 O32 91.25(13) . . ?
F1 Cr2 F2 89.81(9) . . ?
F1 Cr2 O2 91.88(11) . . ?
F1 Cr2 O4 91.12(11) . . ?
F1 Cr2 O5 177.35(11) . . ?
F1 Cr2 O7 87.58(11) . . ?
F2 Cr2 O2 177.87(12) . . ?
F2 Cr2 O4 90.47(11) . . ?
F2 Cr2 O5 92.04(12) . . ?
F2 Cr2 O7 90.08(11) . . ?
O2 Cr2 O4 90.79(14) . . ?
O5 Cr2 O2 86.31(13) . . ?
O5 Cr2 O4 86.97(13) . . ?
O5 Cr2 O7 94.31(13) . . ?
O7 Cr2 O2 88.70(13) . . ?
O7 Cr2 O4 178.59(13) . . ?
F2 Cr3 F3 91.98(9) . . ?
F2 Cr3 O6 90.51(12) . . ?
F2 Cr3 O8 90.15(11) . . ?
F2 Cr3 O9 175.51(12) . . ?
F2 Cr3 O11 90.36(12) . . ?
F3 Cr3 O6 176.50(12) . . ?
F3 Cr3 O8 87.43(12) . . ?
F3 Cr3 O9 92.38(12) . . ?
F3 Cr3 O11 90.34(12) . . ?
O6 Cr3 O8 95.02(15) . . ?
O6 Cr3 O9 85.17(14) . . ?
O6 Cr3 O11 87.19(15) . . ?
O8 Cr3 O9 88.98(15) . . ?
O8 Cr3 O11 177.73(14) . . ?
O9 Cr3 O11 90.68(16) . . ?
F3 Cr4 O10 93.00(12) . . ?
F3 Cr4 O12 90.78(12) . . ?
F3 Cr4 O13 178.47(12) . . ?
F3 Cr4 O15 90.55(13) . . ?
F4 Cr4 F3 90.05(9) . . ?
F4 Cr4 O10 176.89(12) . . ?
F4 Cr4 O12 90.18(13) . . ?
F4 Cr4 O13 91.11(12) . . ?
F4 Cr4 O15 91.85(12) . . ?
O10 Cr4 O12 90.40(17) . . ?
O10 Cr4 O13 85.85(14) . . ?
O10 Cr4 O15 87.50(16) . . ?
O12 Cr4 O13 88.23(16) . . ?
O12 Cr4 O15 177.57(15) . . ?
O13 Cr4 O15 90.40(16) . . ?
F4 Cr5 O14 92.04(12) . . ?
F4 Cr5 O16 91.60(12) . . ?
F4 Cr5 O17 178.27(14) . . ?
F4 Cr5 O19 89.35(12) . . ?
F5 Cr5 F4 88.79(9) . . ?
F5 Cr5 O14 178.50(13) . . ?
F5 Cr5 O16 90.77(12) . . ?
F5 Cr5 O17 92.12(12) . . ?
F5 Cr5 O19 90.59(11) . . ?
O14 Cr5 O16 90.45(15) . . ?
O14 Cr5 O19 88.17(14) . . ?
O16 Cr5 O19 178.36(14) . . ?
O17 Cr5 O14 87.08(14) . . ?
O17 Cr5 O16 86.93(15) . . ?
O17 Cr5 O19 92.10(15) . . ?
F5 Cr6 F6 90.55(9) . . ?
F5 Cr6 O18 92.94(11) . . ?
F5 Cr6 O20 90.20(11) . . ?
F5 Cr6 O21 177.39(11) . . ?
F5 Cr6 O23 85.18(10) . . ?
F6 Cr6 O18 175.71(11) . . ?
F6 Cr6 O20 89.99(11) . . ?
F6 Cr6 O21 90.15(10) . . ?
F6 Cr6 O23 90.06(10) . . ?
O18 Cr6 O20 92.51(13) . . ?
O18 Cr6 O21 86.48(12) . . ?
O18 Cr6 O23 87.73(12) . . ?
O21 Cr6 O20 87.29(12) . . ?
O21 Cr6 O23 97.33(12) . . ?
O23 Cr6 O20 175.38(12) . . ?
F6 Cr7 O22 90.43(10) . . ?
F6 Cr7 O24 90.46(10) . . ?
F6 Cr7 O25 176.37(11) . . ?
F6 Cr7 O27 90.63(12) . . ?
F7 Cr7 F6 89.14(9) . . ?
F7 Cr7 O22 177.89(12) . . ?
F7 Cr7 O24 85.16(11) . . ?
F7 Cr7 O25 93.74(11) . . ?
F7 Cr7 O27 90.25(11) . . ?
O22 Cr7 O24 96.91(12) . . ?
O22 Cr7 O25 86.76(12) . . ?
O22 Cr7 O27 87.69(13) . . ?
O24 Cr7 O27 175.26(12) . . ?
O25 Cr7 O24 87.59(13) . . ?
O25 Cr7 O27 91.56(14) . . ?
F7 Cr8 F8 89.11(9) . . ?
F7 Cr8 O26 91.87(11) . . ?
F7 Cr8 O28 91.12(11) . . ?
F7 Cr8 O29 177.82(12) . . ?
F7 Cr8 O31 90.37(11) . . ?
F8 Cr8 O26 178.41(11) . . ?
F8 Cr8 O28 89.26(11) . . ?
F8 Cr8 O29 92.38(11) . . ?
F8 Cr8 O31 91.05(11) . . ?
O26 Cr8 O28 91.98(14) . . ?
O26 Cr8 O29 86.68(12) . . ?
O26 Cr8 O31 87.69(13) . . ?
O28 Cr8 O29 87.30(13) . . ?
O28 Cr8 O31 178.49(12) . . ?
O29 Cr8 O31 91.20(13) . . ?
Cr1 F1 Cr2 124.09(11) . . ?
Cr3 F2 Cr2 124.50(12) . . ?
Cr4 F3 Cr3 124.22(11) . . ?
Cr5 F4 Cr4 124.55(12) . . ?
Cr5 F5 Cr6 124.91(11) . . ?
Cr6 F6 Cr7 124.88(11) . . ?
Cr8 F7 Cr7 123.77(11) . . ?
Cr1 F8 Cr8 123.40(11) . . ?
C1 O1 Cr1 135.3(3) . . ?
C1 O2 Cr2 131.3(3) . . ?
C9 O3 Cr1 130.8(3) . . ?
C9 O4 Cr2 136.3(3) . . ?
C14 O5 Cr2 133.3(3) . . ?
C14 O6 Cr3 134.2(3) . . ?
C22 O7 Cr2 132.6(3) . . ?
C22 O8 Cr3 134.0(3) . . ?
C27 O9 Cr3 136.1(3) . . ?
C27 O10 Cr4 134.1(3) . . ?
C35 O11 Cr3 133.8(3) . . ?
C35 O12 Cr4 134.9(3) . . ?
C43 O13 Cr4 134.9(3) . . ?
C43 O14 Cr5 135.1(3) . . ?
C51 O15 Cr4 135.8(3) . . ?
C51 O16 Cr5 133.7(3) . . ?
C59 O17 Cr5 133.3(3) . . ?
C59 O18 Cr6 134.7(3) . . ?
C67 O19 Cr5 134.7(3) . . ?
C67 O20 Cr6 132.6(3) . . ?
C75 O21 Cr6 134.2(3) . . ?
C75 O22 Cr7 133.5(3) . . ?
C80 O23 Cr6 130.9(3) . . ?
C80 O24 Cr7 130.9(3) . . ?
C85 O25 Cr7 134.2(3) . . ?
C85 O26 Cr8 131.2(3) . . ?
C93 O27 Cr7 129.3(3) . . ?
C93 O28 Cr8 134.7(3) . . ?
C101 O29 Cr8 133.5(3) . . ?
C101 O30 Cr1 129.4(3) . . ?
C106 O31 Cr8 128.6(3) . . ?
C106 O32 Cr1 135.0(3) . . ?
O1 C1 C2 116.3(4) . . ?
O2 C1 O1 125.4(4) . . ?
O2 C1 C2 118.3(4) . . ?
C1 C2 C3 106.4(9) . . ?
C1 C2 C6 108.0(4) . . ?
C5 C2 C1 109.6(9) . . ?
C5 C2 C3 110.0(3) . . ?
C5 C2 C7 110.1(3) . . ?
C7 C2 C1 110.7(9) . . ?
C7 C2 C3 110.0(3) . . ?
C4 C2 C1 111.6(4) . . ?
C4 C2 C6 109.9(3) . . ?
C4 C2 C8 110.4(3) . . ?
C8 C2 C1 107.0(4) . . ?
C8 C2 C6 109.9(3) . . ?
O3 C9 C10 117.9(4) . . ?
O4 C9 O3 125.3(4) . . ?
O4 C9 C10 116.8(4) . . ?
C9 C10 C11 105.6(5) . . ?
C12 C10 C9 111.5(5) . . ?
C12 C10 C11 113.2(6) . . ?
C12 C10 C13 109.6(6) . . ?
C13 C10 C9 109.8(5) . . ?
C13 C10 C11 107.0(6) . . ?
O5 C14 O6 125.7(4) . . ?
O5 C14 C15 117.3(4) . . ?
O6 C14 C15 117.0(4) . . ?
C14 C15 C17 108.4(6) . . ?
C14 C15 C21 102.0(6) . . ?
C14 C15 C18 109.4(4) . . ?
C17 C15 C21 109.8(3) . . ?
C19 C15 C14 115.6(6) . . ?
C19 C15 C17 110.4(3) . . ?
C19 C15 C21 110.4(3) . . ?
C16 C15 C14 111.4(4) . . ?
C16 C15 C18 110.2(3) . . ?
C16 C15 C20 110.8(3) . . ?
C20 C15 C14 105.0(4) . . ?
C20 C15 C18 109.9(3) . . ?
O7 C22 O8 125.5(4) . . ?
O7 C22 C23 117.6(4) . . ?
O8 C22 C23 116.8(4) . . ?
C22 C23 C24 111.1(5) . . ?
C22 C23 C26 103.6(4) . . ?
C24 C23 C26 110.4(6) . . ?
C25 C23 C22 110.5(5) . . ?
C25 C23 C24 109.9(5) . . ?
C25 C23 C26 111.2(6) . . ?
O9 C27 C28 117.4(4) . . ?
O10 C27 O9 125.5(4) . . ?
O10 C27 C28 117.0(4) . . ?
C27 C28 C30 106.0(5) . . ?
C27 C28 C34 106.7(5) . . ?
C27 C28 C31 107.6(6) . . ?
C27 C28 C33 103.7(6) . . ?
C30 C28 C34 110.3(3) . . ?
C32 C28 C27 112.6(5) . . ?
C32 C28 C30 110.6(3) . . ?
C32 C28 C34 110.5(3) . . ?
C29 C28 C27 113.7(6) . . ?
C29 C28 C31 110.5(3) . . ?
C29 C28 C33 110.6(3) . . ?
C33 C28 C31 110.5(3) . . ?
O11 C35 O12 125.9(4) . . ?
O11 C35 C36 118.4(4) . . ?
O12 C35 C36 115.7(4) . . ?
C35 C36 C39 107.8(5) . . ?
C35 C36 C38 109.2(7) . . ?
C35 C36 C42 99.0(7) . . ?
C37 C36 C35 113.3(5) . . ?
C37 C36 C39 108.7(3) . . ?
C37 C36 C41 109.4(3) . . ?
C41 C36 C35 109.1(5) . . ?
C41 C36 C39 108.4(3) . . ?
C38 C36 C42 108.8(3) . . ?
C40 C36 C35 120.8(7) . . ?
C40 C36 C38 109.1(3) . . ?
C40 C36 C42 109.1(3) . . ?
O13 C43 O14 125.0(4) . . ?
O13 C43 C44 117.8(4) . . ?
O14 C43 C44 117.2(4) . . ?
C43 C44 C45 104.7(5) . . ?
C43 C44 C47 111.9(5) . . ?
C43 C44 C48 101.7(7) . . ?
C43 C44 C50 111.3(7) . . ?
C47 C44 C45 109.2(3) . . ?
C49 C44 C43 111.7(4) . . ?
C49 C44 C45 109.6(3) . . ?
C49 C44 C47 109.7(3) . . ?
C46 C44 C43 115.1(7) . . ?
C46 C44 C48 109.5(3) . . ?
C46 C44 C50 109.5(3) . . ?
C50 C44 C48 109.3(3) . . ?
O15 C51 O16 124.7(4) . . ?
O15 C51 C52 117.5(4) . . ?
O16 C51 C52 117.8(4) . . ?
C51 C52 C54 109.3(6) . . ?
C51 C52 C57 110.9(5) . . ?
C56 C52 C51 109.6(6) . . ?
C56 C52 C54 109.4(3) . . ?
C56 C52 C58 109.7(3) . . ?
C58 C52 C51 109.5(6) . . ?
C58 C52 C54 109.3(3) . . ?
C53 C52 C51 108.3(5) . . ?
C53 C52 C55 109.8(3) . . ?
C53 C52 C57 109.6(3) . . ?
C55 C52 C51 108.8(5) . . ?
C55 C52 C57 109.5(3) . . ?
O17 C59 C60 117.0(4) . . ?
O18 C59 O17 126.2(3) . . ?
O18 C59 C60 116.7(4) . . ?
C59 C60 C63 105.2(7) . . ?
C59 C60 C65 100.4(7) . . ?
C59 C60 C62 103.9(4) . . ?
C59 C60 C66 110.9(4) . . ?
C61 C60 C59 120.2(8) . . ?
C61 C60 C63 110.2(3) . . ?
C61 C60 C65 110.3(3) . . ?
C65 C60 C63 109.9(3) . . ?
C64 C60 C59 112.1(4) . . ?
C64 C60 C62 110.1(3) . . ?
C64 C60 C66 110.4(3) . . ?
C66 C60 C62 109.3(3) . . ?
O19 C67 C68 117.4(4) . . ?
O20 C67 O19 126.3(4) . . ?
O20 C67 C68 116.3(4) . . ?
C67 C68 C69 107.1(4) . . ?
C67 C68 C71 108.3(4) . . ?
C67 C68 C73 113.2(4) . . ?
C67 C68 C70 117.3(9) . . ?
C67 C68 C72 102.3(8) . . ?
C67 C68 C74 108.6(9) . . ?
C71 C68 C69 109.2(3) . . ?
C73 C68 C69 109.6(3) . . ?
C73 C68 C71 109.3(3) . . ?
C70 C68 C74 109.4(3) . . ?
C72 C68 C70 109.4(3) . . ?
C72 C68 C74 109.4(3) . . ?
O21 C75 C76 117.6(4) . . ?
O22 C75 O21 125.1(4) . . ?
O22 C75 C76 117.3(4) . . ?
C75 C76 C77 104.9(4) . . ?
C78 C76 C75 110.5(4) . . ?
C78 C76 C77 109.3(4) . . ?
C78 C76 C79 109.9(4) . . ?
C79 C76 C75 111.6(4) . . ?
C79 C76 C77 110.6(5) . . ?
O23 C80 C81 118.1(4) . . ?
O24 C80 O23 123.9(4) . . ?
O24 C80 C81 117.9(4) . . ?
C80 C81 C82 111.9(4) . . ?
C80 C81 C83 111.6(4) . . ?
C80 C81 C84 103.9(4) . . ?
C82 C81 C84 109.0(5) . . ?
C83 C81 C82 110.3(5) . . ?
C83 C81 C84 109.9(5) . . ?
O25 C85 O26 125.3(4) . . ?
O25 C85 C86 117.4(4) . . ?
O26 C85 C86 117.3(4) . . ?
C85 C86 C89 104.0(6) . . ?
C85 C86 C88 110.7(5) . . ?
C85 C86 C92 104.8(5) . . ?
C87 C86 C85 112.6(6) . . ?
C87 C86 C89 110.1(3) . . ?
C87 C86 C91 110.1(3) . . ?
C91 C86 C85 109.7(6) . . ?
C91 C86 C89 110.1(3) . . ?
C88 C86 C92 109.9(3) . . ?
C90 C86 C85 111.2(5) . . ?
C90 C86 C88 110.2(3) . . ?
C90 C86 C92 109.9(3) . . ?
O27 C93 C94 115.5(4) . . ?
O28 C93 O27 127.1(4) . . ?
O28 C93 C94 117.4(4) . . ?
C93 C94 C95 101.4(8) . . ?
C93 C94 C99 105.4(8) . . ?
C93 C94 C96 107.1(6) . . ?
C93 C94 C98 106.5(7) . . ?
C95 C94 C99 110.0(3) . . ?
C97 C94 C93 119.0(8) . . ?
C97 C94 C95 110.2(3) . . ?
C97 C94 C99 110.4(3) . . ?
C96 C94 C98 109.6(3) . . ?
C100 C94 C93 112.9(6) . . ?
C100 C94 C96 110.3(3) . . ?
C100 C94 C98 110.4(3) . . ?
O29 C101 C102 117.9(4) . . ?
O30 C101 O29 125.9(4) . . ?
O30 C101 C102 116.1(4) . . ?
C101 C102 C104 106.9(5) . . ?
C103 C102 C101 108.1(5) . . ?
C103 C102 C104 109.7(5) . . ?
C103 C102 C105 110.6(6) . . ?
C105 C102 C101 111.1(4) . . ?
C105 C102 C104 110.4(5) . . ?
O31 C106 C107 116.4(3) . . ?
O32 C106 O31 125.5(4) . . ?
O32 C106 C107 118.0(3) . . ?
C106 C107 C108 109.8(5) . . ?
C106 C107 C110 109.2(5) . . ?
C106 C107 C112 107.5(5) . . ?
C106 C107 C109 101.0(6) . . ?
C106 C107 C111 114.2(6) . . ?
C106 C107 C113 111.3(5) . . ?
C108 C107 C110 110.1(3) . . ?
C108 C107 C112 110.2(3) . . ?
C112 C107 C110 110.1(3) . . ?
C111 C107 C109 110.0(3) . . ?
C111 C107 C113 110.3(3) . . ?
C113 C107 C109 109.7(3) . . ?

_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 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.874
####################################################################### 
# 
# 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_vt_6_200_00
_database_code_depnum_ccdc_archive 'CCDC 1859942'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_vt_6_200_00         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        177 Ang3  
RESPONSE: No sensible electron density was found in the voids.
;
_vrf_PLAT413_vt_6_200_00         
;
PROBLEM: Short Inter XH3 .. XHn H59B ..H53C                   1.98 Ang.  
RESPONSE: These short interactions are due to the disorder 
of the pivalates ligands. 
;
# end Validation Reply Form
_audit_creation_date             2018-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr8 F8 I0.15 O32, 0.12(I2)'
_chemical_formula_sum            'C80 H144 Cr8 F8 I0.40 O32'
_chemical_formula_weight         2237.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr8F8O32C80H144I
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'
I I -0.4742 1.8119 '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                   34.6932(9)
_cell_length_b                   16.5547(3)
_cell_length_c                   44.5153(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.259(3)
_cell_angle_gamma                90
_cell_volume                     23826.9(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19219
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.1420
_cell_measurement_theta_min      1.8940
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58968
_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    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9323
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0367
_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       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            74695
_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         26.733
_diffrn_reflns_theta_min         1.857
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD plate'
_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  33.00   1.00    6.00    --   19.40  43.00  30.00  103
  2  ω    -34.00 106.00   1.00    6.00    --   19.40  29.00  90.00  140
  3  ω    -46.00 -21.00   1.00    6.00    --   19.40  60.00 -60.00   25
  4  ω      9.00 109.00   1.00    6.00    --   19.40  14.00 -30.00  100
;
_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      0.0094019000
_diffrn_orient_matrix_UB_12      0.0324081000
_diffrn_orient_matrix_UB_13      0.0105479000
_diffrn_orient_matrix_UB_21      -0.0053975000
_diffrn_orient_matrix_UB_22      -0.0184288000
_diffrn_orient_matrix_UB_23      0.0123221000
_diffrn_orient_matrix_UB_31      0.0190682000
_diffrn_orient_matrix_UB_32      -0.0210916000
_diffrn_orient_matrix_UB_33      0.0054188000
_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                18775
_reflns_number_total             25190
_reflns_odcompleteness_completeness 88.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.74
_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         1.415
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         25190
_refine_ls_number_restraints     1630
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.057
_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)+(0.0797P)²+71.0759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C104-C97 = C102-C97 = C103-C97
 1.54 with sigma of 0.02
 I2-I1 \\sim I4-I3 \\sim I6-I5
 with sigma of 0.002
 C11-C13 \\sim C11-C15 \\sim C13-C15 \\sim C16-C12 \\sim C16-C14 \\sim C12-C14
 with sigma of 0.004
 C10-C9 \\sim C10-C11 \\sim C10-C13 \\sim C10-C15 \\sim C10-C16 \\sim C10-C12
\\sim C10-C14
 with sigma of 0.002
 C44-C46 \\sim C44-C48 \\sim C46-C48 \\sim C43-C45 \\sim C43-C47 \\sim C45-C47
 with sigma of 0.004
 C42-C41 \\sim C42-C44 \\sim C42-C46 \\sim C42-C48 \\sim C42-C43 \\sim C42-C45
\\sim C42-C47
 with sigma of 0.002
 C74-C76 \\sim C74-C72 \\sim C76-C72 \\sim C73-C75 \\sim C73-C77 \\sim C75-C77
 with sigma of 0.004
 C71-C70 \\sim C71-C74 \\sim C71-C76 \\sim C71-C72 \\sim C71-C73 \\sim C71-C75
\\sim C71-C77
 with sigma of 0.002
 C37-C39 \\sim C37-C35 \\sim C39-C35 \\sim C40-C36 \\sim C40-C38 \\sim C36-C38
 with sigma of 0.004
 C34-C33 \\sim C34-C37 \\sim C34-C39 \\sim C34-C35 \\sim C34-C40 \\sim C34-C36
\\sim C34-C38
 with sigma of 0.002
 C52-C54 \\sim C52-C56 \\sim C54-C56 \\sim C55-C51 \\sim C55-C53 \\sim C51-C53
 with sigma of 0.004
 C50-C49 \\sim C50-C52 \\sim C50-C54 \\sim C50-C56 \\sim C50-C55 \\sim C50-C51
\\sim C50-C53
 with sigma of 0.002
 C68-C66 \\sim C68-C64 \\sim C66-C64 \\sim C65-C67 \\sim C65-C69 \\sim C67-C69
 with sigma of 0.004
 C63-C62 \\sim C63-C68 \\sim C63-C66 \\sim C63-C64 \\sim C63-C65 \\sim C63-C67
\\sim C63-C69
 with sigma of 0.002
 C94-C92 \\sim C94-C90 \\sim C92-C90 \\sim C93-C95 \\sim C93-C91 \\sim C95-C91
 with sigma of 0.004
 C89-C88 \\sim C89-C94 \\sim C89-C92 \\sim C89-C90 \\sim C89-C93 \\sim C89-C95
\\sim C89-C91
 with sigma of 0.002
 C3-C5 \\sim C3-C7 \\sim C5-C7 \\sim C6-C4 \\sim C6-C8 \\sim C4-C8
 with sigma of 0.004
 C2-C1 \\sim C2-C3 \\sim C2-C5 \\sim C2-C7 \\sim C2-C6 \\sim C2-C4 \\sim C2-C8
 with sigma of 0.002
 C29-C31 \\sim C29-C27 \\sim C31-C27 \\sim C30-C32 \\sim C30-C28 \\sim C32-C28
 with sigma of 0.004
 C26-C25 \\sim C26-C29 \\sim C26-C31 \\sim C26-C27 \\sim C26-C30 \\sim C26-C32
\\sim C26-C28
 with sigma of 0.002
 C96-C103 \\sim C96-C104 \\sim C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.04
 C103-C104 \\sim C103-C102 \\sim C104-C102
 with sigma of 0.004
 C97-C96 \\sim C97-C103 \\sim C97-C104 \\sim C97-C102
 with sigma of 0.002
 C100-C101 \\sim C100-C99 \\sim C101-C99
 with sigma of 0.004
 C98-C96 \\sim C98-C100 \\sim C98-C101 \\sim C98-C99
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
I1 \\sim I2 \\sim I3 \\sim I4 \\sim I5 \\sim I6: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004
C2 \\sim C3 \\sim C5 \\sim C7 \\sim C4 \\sim C6 \\sim C8: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C96 \\sim C97 \\sim C102 \\sim C103 \\sim C104 \\sim C98 \\sim C99 \\sim C100
\\sim C101: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C76 \\sim C77 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C48 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C42: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C11 \\sim C12 \\sim C10: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C102 \\sim C101 \\sim C104 \\sim C100 \\sim C103 \\sim C99 \\sim C98 \\sim C97:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C56 \\sim C55 \\sim C50 \\sim C53 \\sim C54 \\sim C51 \\sim C52: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C64 \\sim C65 \\sim C63 \\sim C66 \\sim C67 \\sim C68 \\sim C69: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C82 \\sim C79 \\sim C80 \\sim C81: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C93 \\sim C94 \\sim C95 \\sim C90 \\sim C91 \\sim C92 \\sim C89: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C8 \\sim C7 \\sim C6 \\sim C5 \\sim C2 \\sim C4 \\sim C3: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004
C23 \\sim C22 \\sim C18 \\sim C21 \\sim C20 \\sim C19 \\sim C24: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C85 \\sim C86 \\sim C84 \\sim C87: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C31 \\sim C32 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C26: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C35 \\sim C34: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 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
 C42, C44, C46, C48, C43, C45, C47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C71, C72, C74, C76, C73, C75, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, C19, C21, C23, C20, C22, C24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C34, C35, C37, C39, C36, C38, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C50, C52, C54, C56, C51, C53, C55
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C64, C66, C68, C65, C67, C69
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C89, C90, C92, C94, C91, C93, C95
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, C3, C5, C7, C4, C6, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C26, C27, C29, C31, C28, C30, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C97, C102, C103, C104, C98, C99, C100, C101
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(I1)=Sof(I2)=FVAR(1)
 Sof(I3)=Sof(I4)=FVAR(2)
 Sof(I5)=Sof(I6)=FVAR(3)
 Sof(C98)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C100)=Sof(H10S)=Sof(H10T)=
 Sof(H10U)=Sof(C101)=Sof(H10V)=Sof(H10W)=Sof(H10X)=1-FVAR(4)
 Sof(C97)=Sof(C102)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C103)=Sof(H10M)=
 Sof(H10N)=Sof(H10O)=Sof(C104)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=FVAR(4)
 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(5)
 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(5)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(6)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(6)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(7)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(7)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(8)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(8)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(9)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(9)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(10)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(10)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=1-FVAR(11)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(11)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(12)
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(12)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(13)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(13)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(14)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(14)
6.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), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C107(H10A,H10B,H10C), C108(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C11(H11J,H11K,H11L), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), 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), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C102(H10J,H10K,H10L), C103(H10M,H10N,H10O), C104(H10P,H10Q,H10R), C4(H4A,H4B,
 H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), 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), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C99(H99A,H99B,H99C),
 C100(H10S,H10T,H10U), C101(H10V,H10W,H10X)
6.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 0.42519(2) 0.51884(3) 0.33648(2) 0.02837(12) Uani 1 1 d . . . . .
Cr2 Cr 0.50178(2) 0.38763(3) 0.34091(2) 0.03588(14) Uani 1 1 d . . . . .
Cr3 Cr 0.51865(2) 0.19153(3) 0.36203(2) 0.03671(14) Uani 1 1 d . . . . .
Cr4 Cr 0.46975(2) 0.05243(3) 0.39092(2) 0.03547(14) Uani 1 1 d . . . . .
Cr5 Cr 0.38742(2) 0.04891(3) 0.41482(2) 0.03173(13) Uani 1 1 d . . . . .
Cr6 Cr 0.31166(2) 0.18166(3) 0.40952(2) 0.03292(13) Uani 1 1 d . . . . .
Cr7 Cr 0.30235(2) 0.38191(3) 0.39682(2) 0.03087(13) Uani 1 1 d . . . . .
Cr8 Cr 0.34071(2) 0.51478(3) 0.35795(2) 0.02965(12) Uani 1 1 d . . . . .
F1 F 0.46001(6) 0.42837(11) 0.35497(4) 0.0325(4) Uani 1 1 d . . . . .
F2 F 0.48317(6) 0.28078(11) 0.34415(4) 0.0330(4) Uani 1 1 d . . . . .
F3 F 0.48539(6) 0.16134(11) 0.38607(4) 0.0326(4) Uani 1 1 d . . . . .
F4 F 0.41518(6) 0.08497(11) 0.38703(4) 0.0331(4) Uani 1 1 d . . . . .
F5 F 0.36756(6) 0.15596(11) 0.41591(4) 0.0319(4) Uani 1 1 d . . . . .
F6 F 0.31541(6) 0.27613(11) 0.38631(4) 0.0334(4) Uani 1 1 d . . . . .
F7 F 0.34611(5) 0.42371(11) 0.38543(4) 0.0313(4) Uani 1 1 d . . . . .
F8 F 0.37884(6) 0.46537(11) 0.34136(4) 0.0314(4) Uani 1 1 d . . . . .
O1 O 0.47036(8) 0.58060(15) 0.33210(7) 0.0421(6) Uani 1 1 d . . . . .
O2 O 0.52251(9) 0.49580(16) 0.33812(9) 0.0596(8) Uani 1 1 d . . . . .
O3 O 0.41090(8) 0.47169(16) 0.29337(6) 0.0407(6) Uani 1 1 d . . . . .
O4 O 0.46373(8) 0.39154(16) 0.29601(6) 0.0456(6) Uani 1 1 d . . . . .
O5 O 0.54437(9) 0.34799(17) 0.32547(8) 0.0571(8) Uani 1 1 d . . . . .
O6 O 0.55304(10) 0.21902(17) 0.33717(9) 0.0637(9) Uani 1 1 d . . . . .
O7 O 0.54119(9) 0.38468(16) 0.38546(7) 0.0563(8) Uani 1 1 d . . . . .
O8 O 0.55417(9) 0.25599(17) 0.39823(7) 0.0544(8) Uani 1 1 d . . . . .
O9 O 0.55717(9) 0.10271(18) 0.37925(10) 0.0685(10) Uani 1 1 d . . . . .
O10 O 0.52435(10) 0.01120(17) 0.39622(8) 0.0591(8) Uani 1 1 d . . . . .
O11 O 0.48521(11) 0.12408(17) 0.32599(7) 0.0551(8) Uani 1 1 d . . . . .
O12 O 0.45072(10) 0.03673(17) 0.34424(7) 0.0534(7) Uani 1 1 d . . . . .
O13 O 0.45555(10) -0.06005(15) 0.39408(8) 0.0599(8) Uani 1 1 d . . . . .
O14 O 0.40513(9) -0.06212(14) 0.41342(7) 0.0473(7) Uani 1 1 d . . . . .
O15 O 0.48968(8) 0.07191(17) 0.43714(6) 0.0456(6) Uani 1 1 d . . . . .
O16 O 0.43556(8) 0.07758(16) 0.45246(6) 0.0412(6) Uani 1 1 d . . . . .
O17 O 0.36063(9) 0.00917(16) 0.44392(7) 0.0472(6) Uani 1 1 d . . . . .
O18 O 0.30482(8) 0.08619(16) 0.43286(7) 0.0477(7) Uani 1 1 d . . . . .
O19 O 0.33815(8) 0.02201(15) 0.37711(6) 0.0435(6) Uani 1 1 d . . . . .
O20 O 0.29156(8) 0.12005(16) 0.36939(6) 0.0455(6) Uani 1 1 d . . . . .
O21 O 0.25430(8) 0.20796(16) 0.40271(7) 0.0469(6) Uani 1 1 d . . . . .
O22 O 0.25591(8) 0.34212(15) 0.40756(7) 0.0424(6) Uani 1 1 d . . . . .
O23 O 0.33105(8) 0.23914(15) 0.45095(6) 0.0399(6) Uani 1 1 d . . . . .
O24 O 0.33983(8) 0.36875(15) 0.44139(6) 0.0414(6) Uani 1 1 d . . . . .
O25 O 0.28919(9) 0.48914(15) 0.40878(7) 0.0460(6) Uani 1 1 d . . . . .
O26 O 0.30349(8) 0.57174(15) 0.37460(7) 0.0453(6) Uani 1 1 d . . . . .
O27 O 0.26352(7) 0.39430(16) 0.35256(6) 0.0424(6) Uani 1 1 d . . . . .
O28 O 0.29417(8) 0.46284(18) 0.32436(6) 0.0473(7) Uani 1 1 d . . . . .
O29 O 0.33359(8) 0.60578(15) 0.32859(6) 0.0405(6) Uani 1 1 d . . . . .
O30 O 0.38972(7) 0.60963(14) 0.31566(6) 0.0372(5) Uani 1 1 d . . . . .
O31 O 0.38655(7) 0.56045(14) 0.39399(6) 0.0356(5) Uani 1 1 d . . . . .
O32 O 0.44234(7) 0.55850(14) 0.38087(6) 0.0352(5) Uani 1 1 d . . . . .
C1 C 0.50647(11) 0.5647(2) 0.33485(9) 0.0395(8) Uani 1 1 d D . . . .
C2 C 0.53460(10) 0.6371(2) 0.33610(10) 0.0688(11) Uani 1 1 d D U . . .
C9 C 0.42920(11) 0.4232(2) 0.28153(8) 0.0382(8) Uani 1 1 d D . . . .
C10 C 0.40682(13) 0.4021(3) 0.24621(8) 0.0833(12) Uani 1 1 d D U . . .
C17 C 0.56005(11) 0.2814(2) 0.32501(9) 0.0409(8) Uani 1 1 d . . . . .
C18 C 0.58993(19) 0.2751(4) 0.30721(16) 0.0842(13) Uani 1 1 d . U . . .
C25 C 0.56078(11) 0.3295(2) 0.40364(9) 0.0416(9) Uani 1 1 d D . . . .
C26 C 0.59564(12) 0.3533(3) 0.43456(10) 0.0845(13) Uani 1 1 d D U . . .
C33 C 0.55442(12) 0.0363(2) 0.39091(9) 0.0426(9) Uani 1 1 d D . . . .
C34 C 0.59088(12) -0.0213(2) 0.39734(11) 0.0823(13) Uani 1 1 d D U . . .
C41 C 0.46032(13) 0.0679(2) 0.32260(9) 0.0439(9) Uani 1 1 d D . . . .
C42 C 0.44092(15) 0.0343(3) 0.28877(10) 0.0982(15) Uani 1 1 d D U . . .
C49 C 0.42817(12) -0.09484(19) 0.40110(9) 0.0407(8) Uani 1 1 d D . . . .
C50 C 0.42229(12) -0.18520(18) 0.39388(8) 0.0639(10) Uani 1 1 d D U . . .
C57 C 0.47244(12) 0.0910(2) 0.45627(8) 0.0363(8) Uani 1 1 d . . . . .
C58 C 0.49803(15) 0.1398(3) 0.48591(10) 0.0601(12) Uani 1 1 d . . . . .
C59 C 0.4841(2) 0.1220(4) 0.51389(11) 0.092(2) Uani 1 1 d . . . . .
H59A H 0.454110 0.130110 0.506980 0.137 Uiso 1 1 calc GR . . . .
H59B H 0.498240 0.158550 0.531829 0.137 Uiso 1 1 calc GR . . . .
H59C H 0.490827 0.065980 0.520886 0.137 Uiso 1 1 calc GR . . . .
C60 C 0.4895(2) 0.2273(3) 0.47467(16) 0.106(2) Uani 1 1 d . . . . .
H60A H 0.498908 0.236477 0.456669 0.159 Uiso 1 1 calc R . . . .
H60B H 0.459774 0.238030 0.467614 0.159 Uiso 1 1 calc R . . . .
H60C H 0.504422 0.263559 0.492505 0.159 Uiso 1 1 calc R . . . .
C61 C 0.54396(17) 0.1199(5) 0.49555(16) 0.105(2) Uani 1 1 d . . . . .
H61A H 0.552840 0.131454 0.477457 0.157 Uiso 1 1 calc R . . . .
H61B H 0.560048 0.152897 0.514155 0.157 Uiso 1 1 calc R . . . .
H61C H 0.548444 0.062569 0.501234 0.157 Uiso 1 1 calc R . . . .
C62 C 0.32700(12) 0.0271(2) 0.44608(9) 0.0410(8) Uani 1 1 d D . . . .
C63 C 0.31052(12) -0.0267(2) 0.46648(9) 0.0764(12) Uani 1 1 d D U . . .
C70 C 0.30463(12) 0.0554(2) 0.36180(8) 0.0400(8) Uani 1 1 d D . . . .
C71 C 0.27675(11) 0.0106(2) 0.33190(8) 0.0741(12) Uani 1 1 d D U . . .
C78 C 0.23865(11) 0.2747(2) 0.40493(9) 0.0403(8) Uani 1 1 d . . . . .
C79 C 0.19456(15) 0.2720(3) 0.40471(15) 0.0726(11) Uani 1 1 d . U . . .
C80 C 0.17924(16) 0.3561(3) 0.40805(17) 0.0825(14) Uani 1 1 d . U . . .
H80A H 0.179234 0.389567 0.389889 0.124 Uiso 1 1 calc R . . . .
H80B H 0.151083 0.352749 0.408143 0.124 Uiso 1 1 calc R . . . .
H80C H 0.197523 0.380358 0.428288 0.124 Uiso 1 1 calc R . . . .
C81 C 0.19505(18) 0.2179(4) 0.43253(17) 0.0898(15) Uani 1 1 d . U . . .
H81A H 0.205039 0.164052 0.429784 0.135 Uiso 1 1 calc R . . . .
H81B H 0.213434 0.241230 0.452927 0.135 Uiso 1 1 calc R . . . .
H81C H 0.166995 0.213621 0.432783 0.135 Uiso 1 1 calc R . . . .
C82 C 0.16741(15) 0.2330(4) 0.37302(16) 0.0851(15) Uani 1 1 d . U . . .
H82A H 0.177887 0.178846 0.371414 0.128 Uiso 1 1 calc R . . . .
H82B H 0.138933 0.229066 0.372369 0.128 Uiso 1 1 calc R . . . .
H82C H 0.167983 0.266131 0.354941 0.128 Uiso 1 1 calc R . . . .
C83 C 0.34371(11) 0.3095(2) 0.45985(8) 0.0361(8) Uani 1 1 d . . . . .
C84 C 0.36298(17) 0.3254(3) 0.49576(11) 0.0681(11) Uani 1 1 d . U . . .
C85 C 0.4011(2) 0.3762(4) 0.50297(13) 0.0958(16) Uani 1 1 d . U . . .
H85A H 0.394107 0.425978 0.490199 0.144 Uiso 1 1 calc R . . . .
H85B H 0.412153 0.389849 0.525960 0.144 Uiso 1 1 calc R . . . .
H85C H 0.421933 0.346047 0.497473 0.144 Uiso 1 1 calc R . . . .
C86 C 0.3726(2) 0.2482(4) 0.51505(12) 0.0813(14) Uani 1 1 d . U . . .
H86A H 0.347341 0.216021 0.509962 0.122 Uiso 1 1 calc R . . . .
H86B H 0.393305 0.217259 0.509621 0.122 Uiso 1 1 calc R . . . .
H86C H 0.383524 0.261061 0.538108 0.122 Uiso 1 1 calc R . . . .
C87 C 0.3309(2) 0.3744(4) 0.50440(13) 0.0880(15) Uani 1 1 d . U . . .
H87A H 0.305703 0.342136 0.499837 0.132 Uiso 1 1 calc R . . . .
H87B H 0.342165 0.388315 0.527350 0.132 Uiso 1 1 calc R . . . .
H87C H 0.324254 0.424001 0.491514 0.132 Uiso 1 1 calc R . . . .
C88 C 0.28965(11) 0.5570(2) 0.39639(10) 0.0424(9) Uani 1 1 d D . . . .
C89 C 0.27290(15) 0.6281(2) 0.40975(13) 0.0911(15) Uani 1 1 d D U . . .
C96 C 0.26623(16) 0.4201(4) 0.32706(11) 0.0871(14) Uani 1 1 d D U . . .
C105 C 0.35339(10) 0.62933(19) 0.31173(8) 0.0304(7) Uani 1 1 d . . . . .
C106 C 0.33069(12) 0.6852(2) 0.28352(8) 0.0400(8) Uani 1 1 d . . . . .
C107 C 0.30719(19) 0.6280(3) 0.25594(11) 0.0824(18) Uani 1 1 d . . . . .
H10A H 0.326933 0.593437 0.250834 0.124 Uiso 1 1 calc R . . . .
H10B H 0.288374 0.594229 0.262476 0.124 Uiso 1 1 calc R . . . .
H10C H 0.291226 0.659566 0.236867 0.124 Uiso 1 1 calc R . . . .
C108 C 0.36057(17) 0.7375(3) 0.27433(13) 0.0757(16) Uani 1 1 d . . . . .
H10D H 0.380436 0.702924 0.269388 0.114 Uiso 1 1 calc R . . . .
H10E H 0.345188 0.769897 0.255348 0.114 Uiso 1 1 calc R . . . .
H10F H 0.375412 0.773334 0.292330 0.114 Uiso 1 1 calc R . . . .
C109 C 0.30000(14) 0.7381(3) 0.29117(11) 0.0590(12) Uani 1 1 d . . . . .
H10G H 0.280749 0.704058 0.297087 0.088 Uiso 1 1 calc R . . . .
H10H H 0.314779 0.773939 0.309179 0.088 Uiso 1 1 calc R . . . .
H10I H 0.284555 0.770502 0.272197 0.088 Uiso 1 1 calc R . . . .
C110 C 0.42470(11) 0.55503(18) 0.40090(8) 0.0323(7) Uani 1 1 d . . . . .
C111 C 0.45140(13) 0.5380(2) 0.43606(9) 0.0475(10) Uani 1 1 d . . . . .
C112 C 0.49410(16) 0.5745(4) 0.44500(13) 0.0862(19) Uani 1 1 d . . . . .
H11A H 0.506968 0.554976 0.430070 0.129 Uiso 1 1 calc R . . . .
H11B H 0.491871 0.633512 0.443669 0.129 Uiso 1 1 calc R . . . .
H11C H 0.511122 0.558637 0.467042 0.129 Uiso 1 1 calc R . . . .
C113 C 0.45475(17) 0.4453(3) 0.43782(12) 0.0670(14) Uani 1 1 d . . . . .
H11D H 0.427065 0.421800 0.432021 0.100 Uiso 1 1 calc R . . . .
H11E H 0.467492 0.426070 0.422764 0.100 Uiso 1 1 calc R . . . .
H11F H 0.471825 0.428928 0.459785 0.100 Uiso 1 1 calc R . . . .
C114 C 0.4304(2) 0.5672(4) 0.45882(11) 0.0866(19) Uani 1 1 d . . . . .
H11G H 0.402898 0.542840 0.452592 0.130 Uiso 1 1 calc R . . . .
H11H H 0.447112 0.551253 0.480941 0.130 Uiso 1 1 calc R . . . .
H11I H 0.427861 0.626127 0.457568 0.130 Uiso 1 1 calc R . . . .
C3 C 0.56947(18) 0.6151(5) 0.32409(18) 0.0702(15) Uani 0.697(10) 1 d D U P A 1
H3A H 0.586695 0.662763 0.325262 0.105 Uiso 0.697(10) 1 calc R . P A 1
H3B H 0.586468 0.572044 0.337615 0.105 Uiso 0.697(10) 1 calc R . P A 1
H3C H 0.557533 0.596384 0.301711 0.105 Uiso 0.697(10) 1 calc R . P A 1
C5 C 0.5528(2) 0.6584(5) 0.37216(13) 0.0729(15) Uani 0.697(10) 1 d D U P A 1
H5A H 0.530276 0.672370 0.379634 0.109 Uiso 0.697(10) 1 calc R . P A 1
H5B H 0.568030 0.611915 0.384386 0.109 Uiso 0.697(10) 1 calc R . P A 1
H5C H 0.571530 0.704569 0.375441 0.109 Uiso 0.697(10) 1 calc R . P A 1
C7 C 0.5100(2) 0.7096(4) 0.3172(2) 0.0810(16) Uani 0.697(10) 1 d D U P A 1
H7A H 0.487852 0.723050 0.325115 0.122 Uiso 0.697(10) 1 calc R . P A 1
H7B H 0.528531 0.756126 0.320234 0.122 Uiso 0.697(10) 1 calc R . P A 1
H7C H 0.497986 0.696043 0.294254 0.122 Uiso 0.697(10) 1 calc R . P A 1
C11 C 0.4321(2) 0.3471(4) 0.23320(15) 0.0878(15) Uani 0.794(5) 1 d D U P B 1
H11J H 0.438971 0.297397 0.246001 0.132 Uiso 0.794(5) 1 calc R . P B 1
H11K H 0.416073 0.333731 0.210665 0.132 Uiso 0.794(5) 1 calc R . P B 1
H11L H 0.457693 0.374701 0.234528 0.132 Uiso 0.794(5) 1 calc R . P B 1
C13 C 0.3963(2) 0.4791(4) 0.22627(15) 0.0914(16) Uani 0.794(5) 1 d D U P B 1
H13A H 0.379974 0.514755 0.234597 0.137 Uiso 0.794(5) 1 calc R . P B 1
H13B H 0.421916 0.506526 0.227606 0.137 Uiso 0.794(5) 1 calc R . P B 1
H13C H 0.380296 0.465555 0.203743 0.137 Uiso 0.794(5) 1 calc R . P B 1
C15 C 0.36682(19) 0.3597(4) 0.24349(17) 0.0945(16) Uani 0.794(5) 1 d D U P B 1
H15A H 0.350405 0.395078 0.251874 0.142 Uiso 0.794(5) 1 calc R . P B 1
H15B H 0.351022 0.347187 0.220823 0.142 Uiso 0.794(5) 1 calc R . P B 1
H15C H 0.373241 0.309537 0.256015 0.142 Uiso 0.794(5) 1 calc R . P B 1
C19 C 0.6203(3) 0.2092(6) 0.3197(3) 0.0906(16) Uani 0.684(6) 1 d . U P C 1
H19A H 0.605717 0.158535 0.319690 0.136 Uiso 0.684(6) 1 calc R . P C 1
H19B H 0.636774 0.203476 0.306010 0.136 Uiso 0.684(6) 1 calc R . P C 1
H19C H 0.638638 0.221981 0.341797 0.136 Uiso 0.684(6) 1 calc R . P C 1
C21 C 0.6106(3) 0.3556(6) 0.3066(3) 0.0897(16) Uani 0.684(6) 1 d . U P C 1
H21A H 0.589438 0.397421 0.298204 0.135 Uiso 0.684(6) 1 calc R . P C 1
H21B H 0.628813 0.369889 0.328558 0.135 Uiso 0.684(6) 1 calc R . P C 1
H21C H 0.626949 0.351384 0.292772 0.135 Uiso 0.684(6) 1 calc R . P C 1
C23 C 0.5611(3) 0.2574(7) 0.2713(2) 0.0944(17) Uani 0.684(6) 1 d . U P C 1
H23A H 0.541170 0.301557 0.263355 0.142 Uiso 0.684(6) 1 calc R . P C 1
H23B H 0.577996 0.253127 0.257867 0.142 Uiso 0.684(6) 1 calc R . P C 1
H23C H 0.546265 0.206584 0.270386 0.142 Uiso 0.684(6) 1 calc R . P C 1
C27 C 0.5821(3) 0.3421(8) 0.46311(19) 0.0913(16) Uani 0.445(6) 1 d D U P D 1
H27A H 0.557909 0.376015 0.460278 0.137 Uiso 0.445(6) 1 calc R . P D 1
H27B H 0.574998 0.285303 0.464530 0.137 Uiso 0.445(6) 1 calc R . P D 1
H27C H 0.604741 0.357725 0.482952 0.137 Uiso 0.445(6) 1 calc R . P D 1
C29 C 0.6067(3) 0.4413(4) 0.4324(3) 0.0937(18) Uani 0.445(6) 1 d D U P D 1
H29A H 0.615425 0.448561 0.413909 0.140 Uiso 0.445(6) 1 calc R . P D 1
H29B H 0.582479 0.475257 0.429524 0.140 Uiso 0.445(6) 1 calc R . P D 1
H29C H 0.629311 0.456959 0.452198 0.140 Uiso 0.445(6) 1 calc R . P D 1
C31 C 0.6332(2) 0.3009(6) 0.4388(3) 0.0918(17) Uani 0.445(6) 1 d D U P D 1
H31A H 0.641752 0.308391 0.420260 0.138 Uiso 0.445(6) 1 calc R . P D 1
H31B H 0.655833 0.316513 0.458571 0.138 Uiso 0.445(6) 1 calc R . P D 1
H31C H 0.626090 0.244091 0.440149 0.138 Uiso 0.445(6) 1 calc R . P D 1
C35 C 0.5761(4) -0.0805(8) 0.3691(3) 0.089(2) Uani 0.370(11) 1 d D U P E 1
H35A H 0.550027 -0.105198 0.368143 0.134 Uiso 0.370(11) 1 calc R . P E 1
H35B H 0.571928 -0.051616 0.348988 0.134 Uiso 0.370(11) 1 calc R . P E 1
H35C H 0.597017 -0.122768 0.372208 0.134 Uiso 0.370(11) 1 calc R . P E 1
C37 C 0.5957(5) -0.0641(9) 0.4289(3) 0.088(2) Uani 0.370(11) 1 d D U P E 1
H37A H 0.569327 -0.088997 0.427117 0.133 Uiso 0.370(11) 1 calc R . P E 1
H37B H 0.616996 -0.105970 0.433252 0.133 Uiso 0.370(11) 1 calc R . P E 1
H37C H 0.603841 -0.024782 0.446550 0.133 Uiso 0.370(11) 1 calc R . P E 1
C39 C 0.6316(3) 0.0180(8) 0.3995(4) 0.0887(19) Uani 0.370(11) 1 d D U P E 1
H39A H 0.652994 -0.023519 0.403605 0.133 Uiso 0.370(11) 1 calc R . P E 1
H39B H 0.627907 0.045368 0.379077 0.133 Uiso 0.370(11) 1 calc R . P E 1
H39C H 0.639928 0.057534 0.417053 0.133 Uiso 0.370(11) 1 calc R . P E 1
C44 C 0.4105(3) -0.0332(5) 0.2861(2) 0.1038(19) Uani 0.686(6) 1 d D U P F 1
H44A H 0.388653 -0.013820 0.293448 0.156 Uiso 0.686(6) 1 calc R . P F 1
H44B H 0.398140 -0.050922 0.263655 0.156 Uiso 0.686(6) 1 calc R . P F 1
H44C H 0.424905 -0.078729 0.299636 0.156 Uiso 0.686(6) 1 calc R . P F 1
C46 C 0.4746(2) 0.0041(5) 0.27746(19) 0.1018(18) Uani 0.686(6) 1 d D U P F 1
H46A H 0.494345 0.047744 0.279133 0.153 Uiso 0.686(6) 1 calc R . P F 1
H46B H 0.488987 -0.041417 0.290955 0.153 Uiso 0.686(6) 1 calc R . P F 1
H46C H 0.462222 -0.013610 0.254974 0.153 Uiso 0.686(6) 1 calc R . P F 1
C48 C 0.4183(3) 0.1027(5) 0.26673(19) 0.108(2) Uani 0.686(6) 1 d D U P F 1
H48A H 0.437610 0.146978 0.268177 0.162 Uiso 0.686(6) 1 calc R . P F 1
H48B H 0.406679 0.083146 0.244463 0.162 Uiso 0.686(6) 1 calc R . P F 1
H48C H 0.395848 0.122210 0.273332 0.162 Uiso 0.686(6) 1 calc R . P F 1
C52 C 0.4114(2) -0.2268(4) 0.42048(16) 0.0633(14) Uani 0.637(8) 1 d D U P G 1
H52A H 0.386648 -0.201690 0.422064 0.095 Uiso 0.637(8) 1 calc R . P G 1
H52B H 0.406102 -0.284248 0.415309 0.095 Uiso 0.637(8) 1 calc R . P G 1
H52C H 0.434540 -0.221129 0.441088 0.095 Uiso 0.637(8) 1 calc R . P G 1
C54 C 0.46084(19) -0.2239(4) 0.3912(2) 0.0694(14) Uani 0.637(8) 1 d D U P G 1
H54A H 0.483861 -0.219475 0.411936 0.104 Uiso 0.637(8) 1 calc R . P G 1
H54B H 0.455365 -0.280942 0.385403 0.104 Uiso 0.637(8) 1 calc R . P G 1
H54C H 0.468061 -0.195967 0.374543 0.104 Uiso 0.637(8) 1 calc R . P G 1
C56 C 0.3858(2) -0.1910(4) 0.36194(14) 0.0778(16) Uani 0.637(8) 1 d D U P G 1
H56A H 0.361405 -0.165830 0.364204 0.117 Uiso 0.637(8) 1 calc R . P G 1
H56B H 0.392597 -0.162910 0.345126 0.117 Uiso 0.637(8) 1 calc R . P G 1
H56C H 0.379902 -0.247885 0.355987 0.117 Uiso 0.637(8) 1 calc R . P G 1
C64 C 0.27018(18) -0.0634(4) 0.44377(16) 0.0882(16) Uani 0.777(7) 1 d D U P H 1
H64A H 0.250862 -0.020066 0.433025 0.132 Uiso 0.777(7) 1 calc R . P H 1
H64B H 0.275733 -0.096607 0.427568 0.132 Uiso 0.777(7) 1 calc R . P H 1
H64C H 0.258018 -0.097108 0.456131 0.132 Uiso 0.777(7) 1 calc R . P H 1
C66 C 0.3021(2) 0.0271(4) 0.49123(15) 0.0808(15) Uani 0.777(7) 1 d D U P H 1
H66A H 0.282426 0.069527 0.480068 0.121 Uiso 0.777(7) 1 calc R . P H 1
H66B H 0.290537 -0.005432 0.504283 0.121 Uiso 0.777(7) 1 calc R . P H 1
H66C H 0.328077 0.051971 0.505233 0.121 Uiso 0.777(7) 1 calc R . P H 1
C68 C 0.3411(2) -0.0929(4) 0.48352(17) 0.0821(15) Uani 0.777(7) 1 d D U P H 1
H68A H 0.366866 -0.068351 0.498001 0.123 Uiso 0.777(7) 1 calc R . P H 1
H68B H 0.329273 -0.126759 0.496042 0.123 Uiso 0.777(7) 1 calc R . P H 1
H68C H 0.346988 -0.126258 0.467480 0.123 Uiso 0.777(7) 1 calc R . P H 1
C72 C 0.2454(4) -0.0380(9) 0.3411(3) 0.0823(17) Uani 0.322(11) 1 d D U P I 1
H72A H 0.231906 -0.002606 0.351990 0.123 Uiso 0.322(11) 1 calc R . P I 1
H72B H 0.224535 -0.060541 0.321631 0.123 Uiso 0.322(11) 1 calc R . P I 1
H72C H 0.259577 -0.081969 0.355640 0.123 Uiso 0.322(11) 1 calc R . P I 1
C74 C 0.2979(4) -0.0439(9) 0.3150(3) 0.0771(19) Uani 0.322(11) 1 d D U P I 1
H74A H 0.317981 -0.012437 0.309100 0.116 Uiso 0.322(11) 1 calc R . P I 1
H74B H 0.312100 -0.087957 0.329470 0.116 Uiso 0.322(11) 1 calc R . P I 1
H74C H 0.277058 -0.066529 0.295461 0.116 Uiso 0.322(11) 1 calc R . P I 1
C76 C 0.2546(5) 0.0792(6) 0.3093(3) 0.078(2) Uani 0.322(11) 1 d D U P I 1
H76A H 0.241056 0.114290 0.320234 0.116 Uiso 0.322(11) 1 calc R . P I 1
H76B H 0.274802 0.110649 0.303505 0.116 Uiso 0.322(11) 1 calc R . P I 1
H76C H 0.233853 0.056643 0.289818 0.116 Uiso 0.322(11) 1 calc R . P I 1
C90 C 0.3091(2) 0.6571(5) 0.4391(2) 0.1026(19) Uani 0.639(7) 1 d D U P J 1
H90A H 0.331925 0.673796 0.432444 0.154 Uiso 0.639(7) 1 calc R . P J 1
H90B H 0.300322 0.703006 0.448959 0.154 Uiso 0.639(7) 1 calc R . P J 1
H90C H 0.318439 0.613068 0.454833 0.154 Uiso 0.639(7) 1 calc R . P J 1
C92 C 0.2373(2) 0.6020(5) 0.4200(3) 0.0963(18) Uani 0.639(7) 1 d D U P J 1
H92A H 0.246704 0.558517 0.435922 0.144 Uiso 0.639(7) 1 calc R . P J 1
H92B H 0.228158 0.648084 0.429465 0.144 Uiso 0.639(7) 1 calc R . P J 1
H92C H 0.214324 0.582587 0.401097 0.144 Uiso 0.639(7) 1 calc R . P J 1
C94 C 0.2589(3) 0.6958(4) 0.3849(2) 0.1003(19) Uani 0.639(7) 1 d D U P J 1
H94A H 0.281956 0.712041 0.378506 0.150 Uiso 0.639(7) 1 calc R . P J 1
H94B H 0.235908 0.676614 0.365933 0.150 Uiso 0.639(7) 1 calc R . P J 1
H94C H 0.249741 0.742110 0.394300 0.150 Uiso 0.639(7) 1 calc R . P J 1
C97 C 0.23270(18) 0.3979(4) 0.29461(13) 0.0992(14) Uani 0.616(6) 1 d D U P K 1
C102 C 0.2099(3) 0.4771(5) 0.2812(2) 0.1072(17) Uani 0.616(6) 1 d D U P K 1
H10J H 0.229434 0.516598 0.278636 0.161 Uiso 0.616(6) 1 calc R . P K 1
H10K H 0.188006 0.466796 0.260296 0.161 Uiso 0.616(6) 1 calc R . P K 1
H10L H 0.197545 0.498312 0.296264 0.161 Uiso 0.616(6) 1 calc R . P K 1
C103 C 0.2021(3) 0.3358(6) 0.2987(2) 0.1026(17) Uani 0.616(6) 1 d D U P K 1
H10M H 0.216779 0.285361 0.307265 0.154 Uiso 0.616(6) 1 calc R . P K 1
H10N H 0.189811 0.356982 0.313762 0.154 Uiso 0.616(6) 1 calc R . P K 1
H10O H 0.180272 0.325467 0.277794 0.154 Uiso 0.616(6) 1 calc R . P K 1
C104 C 0.2522(3) 0.3649(6) 0.2712(2) 0.1070(16) Uani 0.616(6) 1 d D U P K 1
H10P H 0.266812 0.314337 0.279736 0.160 Uiso 0.616(6) 1 calc R . P K 1
H10Q H 0.230504 0.354641 0.250180 0.160 Uiso 0.616(6) 1 calc R . P K 1
H10R H 0.271851 0.404490 0.268711 0.160 Uiso 0.616(6) 1 calc R . P K 1
C4 C 0.5751(3) 0.6003(9) 0.3359(4) 0.0690(19) Uani 0.303(10) 1 d D U P A 2
H4A H 0.568921 0.561147 0.318202 0.103 Uiso 0.303(10) 1 calc R . P A 2
H4B H 0.592756 0.643206 0.332778 0.103 Uiso 0.303(10) 1 calc R . P A 2
H4C H 0.589464 0.572935 0.356420 0.103 Uiso 0.303(10) 1 calc R . P A 2
C6 C 0.5436(5) 0.6984(8) 0.3636(3) 0.0758(17) Uani 0.303(10) 1 d D U P A 2
H6A H 0.561916 0.740737 0.360965 0.114 Uiso 0.303(10) 1 calc R . P A 2
H6B H 0.517613 0.722771 0.363018 0.114 Uiso 0.303(10) 1 calc R . P A 2
H6C H 0.557055 0.671061 0.384260 0.114 Uiso 0.303(10) 1 calc R . P A 2
C8 C 0.5112(4) 0.6777(9) 0.3036(2) 0.076(2) Uani 0.303(10) 1 d D U P A 2
H8A H 0.505654 0.637794 0.286235 0.114 Uiso 0.303(10) 1 calc R . P A 2
H8B H 0.484993 0.699577 0.303619 0.114 Uiso 0.303(10) 1 calc R . P A 2
H8C H 0.528054 0.721603 0.300069 0.114 Uiso 0.303(10) 1 calc R . P A 2
C12 C 0.4360(5) 0.4416(12) 0.2320(5) 0.0887(18) Uani 0.206(5) 1 d D U P B 2
H12A H 0.464133 0.421542 0.243256 0.133 Uiso 0.206(5) 1 calc R . P B 2
H12B H 0.427120 0.428365 0.209063 0.133 Uiso 0.206(5) 1 calc R . P B 2
H12C H 0.435450 0.500312 0.234653 0.133 Uiso 0.206(5) 1 calc R . P B 2
C14 C 0.3633(3) 0.4337(12) 0.2286(5) 0.0897(19) Uani 0.206(5) 1 d D U P B 2
H14A H 0.344297 0.408485 0.237645 0.135 Uiso 0.206(5) 1 calc R . P B 2
H14B H 0.362915 0.492403 0.231260 0.135 Uiso 0.206(5) 1 calc R . P B 2
H14C H 0.354585 0.420455 0.205671 0.135 Uiso 0.206(5) 1 calc R . P B 2
C16 C 0.4073(7) 0.3113(4) 0.2414(5) 0.0900(19) Uani 0.206(5) 1 d D U P B 2
H16A H 0.435287 0.290551 0.252699 0.135 Uiso 0.206(5) 1 calc R . P B 2
H16B H 0.388116 0.285435 0.250090 0.135 Uiso 0.206(5) 1 calc R . P B 2
H16C H 0.398725 0.299272 0.218353 0.135 Uiso 0.206(5) 1 calc R . P B 2
C20 C 0.6343(6) 0.2873(14) 0.3370(5) 0.0919(19) Uani 0.316(6) 1 d . U P C 2
H20A H 0.637014 0.246697 0.353702 0.138 Uiso 0.316(6) 1 calc R . P C 2
H20B H 0.656961 0.280895 0.328994 0.138 Uiso 0.316(6) 1 calc R . P C 2
H20C H 0.635450 0.341428 0.346187 0.138 Uiso 0.316(6) 1 calc R . P C 2
C22 C 0.5842(7) 0.3313(14) 0.2826(5) 0.0903(18) Uani 0.316(6) 1 d . U P C 2
H22A H 0.604841 0.322301 0.272656 0.135 Uiso 0.316(6) 1 calc R . P C 2
H22B H 0.556393 0.324985 0.266255 0.135 Uiso 0.316(6) 1 calc R . P C 2
H22C H 0.587281 0.386036 0.291526 0.135 Uiso 0.316(6) 1 calc R . P C 2
C24 C 0.5970(7) 0.1877(13) 0.2996(6) 0.0894(18) Uani 0.316(6) 1 d . U P C 2
H24A H 0.600654 0.153851 0.318518 0.134 Uiso 0.316(6) 1 calc R . P C 2
H24B H 0.573096 0.168585 0.281375 0.134 Uiso 0.316(6) 1 calc R . P C 2
H24C H 0.621893 0.184527 0.294118 0.134 Uiso 0.316(6) 1 calc R . P C 2
C28 C 0.5778(3) 0.4058(6) 0.4543(2) 0.0924(16) Uani 0.555(6) 1 d D U P D 2
H28A H 0.557022 0.374936 0.459657 0.139 Uiso 0.555(6) 1 calc R . P D 2
H28B H 0.599979 0.422521 0.474199 0.139 Uiso 0.555(6) 1 calc R . P D 2
H28C H 0.564806 0.453657 0.441772 0.139 Uiso 0.555(6) 1 calc R . P D 2
C30 C 0.6278(2) 0.4007(6) 0.4262(2) 0.0936(16) Uani 0.555(6) 1 d D U P D 2
H30A H 0.650387 0.416258 0.446066 0.140 Uiso 0.555(6) 1 calc R . P D 2
H30B H 0.638729 0.367155 0.412985 0.140 Uiso 0.555(6) 1 calc R . P D 2
H30C H 0.615023 0.449350 0.414135 0.140 Uiso 0.555(6) 1 calc R . P D 2
C32 C 0.6156(3) 0.2790(5) 0.4541(2) 0.0943(18) Uani 0.555(6) 1 d D U P D 2
H32A H 0.594776 0.248493 0.459432 0.142 Uiso 0.555(6) 1 calc R . P D 2
H32B H 0.627084 0.244921 0.441359 0.142 Uiso 0.555(6) 1 calc R . P D 2
H32C H 0.637818 0.295802 0.473949 0.142 Uiso 0.555(6) 1 calc R . P D 2
C36 C 0.5875(3) -0.0952(5) 0.4167(2) 0.0883(19) Uani 0.630(11) 1 d D U P E 2
H36A H 0.611454 -0.130437 0.420274 0.133 Uiso 0.630(11) 1 calc R . P E 2
H36B H 0.586785 -0.077831 0.437565 0.133 Uiso 0.630(11) 1 calc R . P E 2
H36C H 0.562085 -0.124853 0.404802 0.133 Uiso 0.630(11) 1 calc R . P E 2
C38 C 0.6297(2) 0.0272(5) 0.4157(2) 0.0899(19) Uani 0.630(11) 1 d D U P E 2
H38A H 0.631357 0.074331 0.402860 0.135 Uiso 0.630(11) 1 calc R . P E 2
H38B H 0.628586 0.045259 0.436304 0.135 Uiso 0.630(11) 1 calc R . P E 2
H38C H 0.654212 -0.006795 0.419645 0.135 Uiso 0.630(11) 1 calc R . P E 2
C40 C 0.5909(3) -0.0465(6) 0.36435(15) 0.0897(17) Uani 0.630(11) 1 d D U P E 2
H40A H 0.593091 0.001585 0.352250 0.135 Uiso 0.630(11) 1 calc R . P E 2
H40B H 0.614499 -0.082245 0.367173 0.135 Uiso 0.630(11) 1 calc R . P E 2
H40C H 0.565147 -0.075171 0.352457 0.135 Uiso 0.630(11) 1 calc R . P E 2
C43 C 0.3951(2) 0.0193(11) 0.2805(4) 0.105(2) Uani 0.314(6) 1 d D U P F 2
H43A H 0.390873 -0.007384 0.298726 0.157 Uiso 0.314(6) 1 calc R . P F 2
H43B H 0.380329 0.070992 0.276145 0.157 Uiso 0.314(6) 1 calc R . P F 2
H43C H 0.384621 -0.015249 0.261417 0.157 Uiso 0.314(6) 1 calc R . P F 2
C45 C 0.4630(5) -0.0465(6) 0.2944(4) 0.102(2) Uani 0.314(6) 1 d D U P F 2
H45A H 0.459165 -0.073870 0.312650 0.153 Uiso 0.314(6) 1 calc R . P F 2
H45B H 0.451399 -0.080027 0.275024 0.153 Uiso 0.314(6) 1 calc R . P F 2
H45C H 0.492523 -0.037964 0.299118 0.153 Uiso 0.314(6) 1 calc R . P F 2
C47 C 0.4471(5) 0.0756(10) 0.2605(3) 0.104(2) Uani 0.314(6) 1 d D U P F 2
H47A H 0.432367 0.045505 0.240693 0.156 Uiso 0.314(6) 1 calc R . P F 2
H47B H 0.436269 0.130832 0.258454 0.156 Uiso 0.314(6) 1 calc R . P F 2
H47C H 0.476673 0.077221 0.264063 0.156 Uiso 0.314(6) 1 calc R . P F 2
C51 C 0.3900(3) -0.2268(6) 0.4043(3) 0.0711(16) Uani 0.363(8) 1 d D U P G 2
H51A H 0.388548 -0.284259 0.398661 0.107 Uiso 0.363(8) 1 calc R . P G 2
H51B H 0.397654 -0.221280 0.427694 0.107 Uiso 0.363(8) 1 calc R . P G 2
H51C H 0.362892 -0.201750 0.393331 0.107 Uiso 0.363(8) 1 calc R . P G 2
C53 C 0.4642(2) -0.2272(6) 0.4090(3) 0.0674(19) Uani 0.363(8) 1 d D U P G 2
H53A H 0.485436 -0.195568 0.404631 0.101 Uiso 0.363(8) 1 calc GR . P G 2
H53B H 0.462650 -0.281298 0.399627 0.101 Uiso 0.363(8) 1 calc GR . P G 2
H53C H 0.471224 -0.231826 0.432301 0.101 Uiso 0.363(8) 1 calc GR . P G 2
C55 C 0.4089(4) -0.1867(7) 0.35715(12) 0.0722(17) Uani 0.363(8) 1 d D U P G 2
H55A H 0.429864 -0.159802 0.350747 0.108 Uiso 0.363(8) 1 calc R . P G 2
H55B H 0.405748 -0.242814 0.349638 0.108 Uiso 0.363(8) 1 calc R . P G 2
H55C H 0.382404 -0.158429 0.347528 0.108 Uiso 0.363(8) 1 calc R . P G 2
C65 C 0.26344(17) -0.0238(13) 0.4546(5) 0.0813(18) Uani 0.223(7) 1 d D U P H 2
H65A H 0.251897 -0.042301 0.432211 0.122 Uiso 0.223(7) 1 calc R . P H 2
H65B H 0.253692 -0.058919 0.468109 0.122 Uiso 0.223(7) 1 calc R . P H 2
H65C H 0.254469 0.031818 0.455941 0.122 Uiso 0.223(7) 1 calc R . P H 2
C67 C 0.3291(6) 0.0019(12) 0.50132(19) 0.0820(18) Uani 0.223(7) 1 d D U P H 2
H67A H 0.318815 -0.032095 0.514842 0.123 Uiso 0.223(7) 1 calc R . P H 2
H67B H 0.359290 -0.002008 0.508872 0.123 Uiso 0.223(7) 1 calc R . P H 2
H67C H 0.321059 0.058129 0.502672 0.123 Uiso 0.223(7) 1 calc R . P H 2
C69 C 0.3249(6) -0.1123(5) 0.4635(5) 0.0824(18) Uani 0.223(7) 1 d D U P H 2
H69A H 0.312817 -0.130038 0.441027 0.124 Uiso 0.223(7) 1 calc R . P H 2
H69B H 0.355178 -0.113194 0.470506 0.124 Uiso 0.223(7) 1 calc R . P H 2
H69C H 0.316124 -0.148803 0.477146 0.124 Uiso 0.223(7) 1 calc R . P H 2
C73 C 0.2650(3) -0.0686(4) 0.34384(17) 0.0845(18) Uani 0.678(11) 1 d D U P I 2
H73A H 0.290150 -0.098260 0.356352 0.127 Uiso 0.678(11) 1 calc R . P I 2
H73B H 0.248958 -0.057134 0.357493 0.127 Uiso 0.678(11) 1 calc R . P I 2
H73C H 0.248325 -0.101318 0.325342 0.127 Uiso 0.678(11) 1 calc R . P I 2
C75 C 0.3022(2) -0.0077(6) 0.31110(16) 0.0763(16) Uani 0.678(11) 1 d D U P I 2
H75A H 0.327124 -0.037760 0.323834 0.115 Uiso 0.678(11) 1 calc R . P I 2
H75B H 0.285708 -0.040129 0.292465 0.115 Uiso 0.678(11) 1 calc R . P I 2
H75C H 0.310216 0.043079 0.303635 0.115 Uiso 0.678(11) 1 calc R . P I 2
C77 C 0.2380(2) 0.0573(5) 0.31243(17) 0.0819(17) Uani 0.678(11) 1 d D U P I 2
H77A H 0.221521 0.025295 0.293635 0.123 Uiso 0.678(11) 1 calc R . P I 2
H77B H 0.221631 0.068153 0.325890 0.123 Uiso 0.678(11) 1 calc R . P I 2
H77C H 0.245848 0.108529 0.305210 0.123 Uiso 0.678(11) 1 calc R . P I 2
C91 C 0.2875(5) 0.6251(8) 0.44640(17) 0.099(2) Uani 0.361(7) 1 d D U P J 2
H91A H 0.280579 0.572444 0.453141 0.149 Uiso 0.361(7) 1 calc R . P J 2
H91B H 0.317517 0.633107 0.455598 0.149 Uiso 0.361(7) 1 calc R . P J 2
H91C H 0.273793 0.667902 0.454032 0.149 Uiso 0.361(7) 1 calc R . P J 2
C93 C 0.2264(2) 0.6135(8) 0.3951(4) 0.098(2) Uani 0.361(7) 1 d D U P J 2
H93A H 0.217284 0.615491 0.371526 0.148 Uiso 0.361(7) 1 calc R . P J 2
H93B H 0.220004 0.560271 0.401736 0.148 Uiso 0.361(7) 1 calc R . P J 2
H93C H 0.211994 0.655303 0.402565 0.148 Uiso 0.361(7) 1 calc R . P J 2
C95 C 0.2834(5) 0.7097(5) 0.3989(4) 0.098(2) Uani 0.361(7) 1 d D U P J 2
H95A H 0.273930 0.710954 0.375272 0.146 Uiso 0.361(7) 1 calc R . P J 2
H95B H 0.269723 0.752690 0.406366 0.146 Uiso 0.361(7) 1 calc R . P J 2
H95C H 0.313447 0.717894 0.407932 0.146 Uiso 0.361(7) 1 calc R . P J 2
C98 C 0.2285(3) 0.3897(6) 0.2980(2) 0.0994(14) Uani 0.384(6) 1 d D U P K 2
C99 C 0.1871(4) 0.4019(10) 0.3034(4) 0.1038(17) Uani 0.384(6) 1 d D U P K 2
H99A H 0.164138 0.381983 0.284631 0.156 Uiso 0.384(6) 1 calc R . P K 2
H99B H 0.187954 0.371816 0.322648 0.156 Uiso 0.384(6) 1 calc R . P K 2
H99C H 0.183095 0.459444 0.306511 0.156 Uiso 0.384(6) 1 calc R . P K 2
C100 C 0.2370(5) 0.2982(9) 0.2957(4) 0.1062(18) Uani 0.384(6) 1 d D U P K 2
H10S H 0.263175 0.291248 0.292256 0.159 Uiso 0.384(6) 1 calc R . P K 2
H10T H 0.238832 0.271318 0.315789 0.159 Uiso 0.384(6) 1 calc R . P K 2
H10U H 0.214467 0.274221 0.277630 0.159 Uiso 0.384(6) 1 calc R . P K 2
C101 C 0.2270(5) 0.4340(10) 0.2668(3) 0.1025(17) Uani 0.384(6) 1 d D U P K 2
H10V H 0.253268 0.425927 0.263626 0.154 Uiso 0.384(6) 1 calc R . P K 2
H10W H 0.204316 0.412219 0.248281 0.154 Uiso 0.384(6) 1 calc R . P K 2
H10X H 0.222586 0.491906 0.268875 0.154 Uiso 0.384(6) 1 calc R . P K 2
I1 I 0.37269(16) 0.2101(3) 0.33501(11) 0.0947(15) Uani 0.1021(13) 1 d D U P L 1
I2 I 0.3247(2) 0.2969(4) 0.28793(15) 0.148(2) Uani 0.1021(13) 1 d D U P L 1
I3 I 0.39177(19) 0.2539(4) 0.33166(17) 0.1032(18) Uani 0.0773(11) 1 d D U P M 2
I4 I 0.3122(2) 0.2475(5) 0.3038(2) 0.127(2) Uani 0.0773(11) 1 d D U P M 2
I5 I 0.3553(8) 0.2510(16) 0.3391(5) 0.108(2) Uani 0.0220(8) 1 d D U P N 3
I6 I 0.3784(7) 0.2315(14) 0.2905(5) 0.107(3) Uani 0.0220(8) 1 d D U P N 3


_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 1.9128(18) . ?
Cr1 F8 1.9158(19) . ?
Cr1 O1 1.939(2) . ?
Cr1 O3 1.961(2) . ?
Cr1 O30 1.951(2) . ?
Cr1 O32 1.959(2) . ?
Cr2 F1 1.8986(19) . ?
Cr2 F2 1.9062(19) . ?
Cr2 O2 1.951(3) . ?
Cr2 O4 1.956(3) . ?
Cr2 O5 1.955(3) . ?
Cr2 O7 1.959(3) . ?
Cr3 F2 1.9031(19) . ?
Cr3 F3 1.9036(19) . ?
Cr3 O6 1.953(3) . ?
Cr3 O8 1.953(3) . ?
Cr3 O9 1.948(3) . ?
Cr3 O11 1.954(3) . ?
Cr4 F3 1.9173(19) . ?
Cr4 F4 1.915(2) . ?
Cr4 O10 1.946(3) . ?
Cr4 O12 1.956(3) . ?
Cr4 O13 1.944(3) . ?
Cr4 O15 1.945(3) . ?
Cr5 F4 1.918(2) . ?
Cr5 F5 1.9083(19) . ?
Cr5 O14 1.946(3) . ?
Cr5 O16 1.948(2) . ?
Cr5 O17 1.961(3) . ?
Cr5 O19 1.964(2) . ?
Cr6 F5 1.9033(19) . ?
Cr6 F6 1.9047(19) . ?
Cr6 O18 1.953(3) . ?
Cr6 O20 1.953(3) . ?
Cr6 O21 1.950(3) . ?
Cr6 O23 1.965(2) . ?
Cr7 F6 1.9091(19) . ?
Cr7 F7 1.8973(18) . ?
Cr7 O22 1.953(2) . ?
Cr7 O24 1.950(3) . ?
Cr7 O25 1.954(3) . ?
Cr7 O27 1.953(3) . ?
Cr8 F7 1.9072(18) . ?
Cr8 F8 1.9163(19) . ?
Cr8 O26 1.949(3) . ?
Cr8 O28 1.958(3) . ?
Cr8 O29 1.951(2) . ?
Cr8 O31 1.956(2) . ?
O1 C1 1.242(4) . ?
O2 C1 1.254(4) . ?
O3 C9 1.252(4) . ?
O4 C9 1.251(4) . ?
O5 C17 1.233(5) . ?
O6 C17 1.230(5) . ?
O7 C25 1.246(5) . ?
O8 C25 1.245(5) . ?
O9 C33 1.234(5) . ?
O10 C33 1.223(5) . ?
O11 C41 1.241(5) . ?
O12 C41 1.240(5) . ?
O13 C49 1.244(5) . ?
O14 C49 1.245(5) . ?
O15 C57 1.246(4) . ?
O16 C57 1.248(4) . ?
O17 C62 1.241(5) . ?
O18 C62 1.252(5) . ?
O19 C70 1.244(4) . ?
O20 C70 1.256(4) . ?
O21 C78 1.251(5) . ?
O22 C78 1.252(4) . ?
O23 C83 1.257(4) . ?
O24 C83 1.255(4) . ?
O25 C88 1.255(5) . ?
O26 C88 1.252(5) . ?
O27 C96 1.248(6) . ?
O28 C96 1.240(6) . ?
O29 C105 1.249(4) . ?
O30 C105 1.251(4) . ?
O31 C110 1.249(4) . ?
O32 C110 1.252(4) . ?
C1 C2 1.534(3) . ?
C2 C3 1.533(3) . ?
C2 C5 1.538(3) . ?
C2 C7 1.535(3) . ?
C2 C4 1.535(3) . ?
C2 C6 1.532(3) . ?
C2 C8 1.535(3) . ?
C9 C10 1.520(3) . ?
C10 C11 1.518(3) . ?
C10 C13 1.520(3) . ?
C10 C15 1.520(3) . ?
C10 C12 1.520(3) . ?
C10 C14 1.519(3) . ?
C10 C16 1.520(3) . ?
C17 C18 1.520(6) . ?
C18 C19 1.479(11) . ?
C18 C21 1.517(11) . ?
C18 C23 1.575(11) . ?
C18 C20 1.64(2) . ?
C18 C22 1.40(2) . ?
C18 C24 1.53(2) . ?
C25 C26 1.518(3) . ?
C26 C27 1.517(4) . ?
C26 C29 1.519(4) . ?
C26 C31 1.518(4) . ?
C26 C28 1.518(4) . ?
C26 C30 1.516(4) . ?
C26 C32 1.519(4) . ?
C33 C34 1.527(3) . ?
C34 C35 1.527(3) . ?
C34 C37 1.527(3) . ?
C34 C39 1.526(3) . ?
C34 C36 1.526(3) . ?
C34 C38 1.527(3) . ?
C34 C40 1.527(3) . ?
C41 C42 1.515(4) . ?
C42 C44 1.514(4) . ?
C42 C46 1.515(4) . ?
C42 C48 1.517(4) . ?
C42 C43 1.515(4) . ?
C42 C45 1.517(4) . ?
C42 C47 1.514(4) . ?
C49 C50 1.528(3) . ?
C50 C52 1.530(3) . ?
C50 C54 1.526(3) . ?
C50 C56 1.526(3) . ?
C50 C51 1.526(3) . ?
C50 C53 1.529(3) . ?
C50 C55 1.529(3) . ?
C57 C58 1.527(5) . ?
C58 C59 1.520(7) . ?
C58 C60 1.525(7) . ?
C58 C61 1.529(8) . ?
C62 C63 1.524(3) . ?
C63 C64 1.524(3) . ?
C63 C66 1.525(3) . ?
C63 C68 1.523(3) . ?
C63 C65 1.524(3) . ?
C63 C67 1.523(3) . ?
C63 C69 1.524(3) . ?
C70 C71 1.524(3) . ?
C71 C72 1.524(3) . ?
C71 C74 1.523(3) . ?
C71 C76 1.525(3) . ?
C71 C73 1.525(3) . ?
C71 C75 1.524(3) . ?
C71 C77 1.520(3) . ?
C78 C79 1.527(5) . ?
C79 C80 1.517(7) . ?
C79 C81 1.523(8) . ?
C79 C82 1.526(8) . ?
C83 C84 1.515(6) . ?
C84 C85 1.500(8) . ?
C84 C86 1.509(7) . ?
C84 C87 1.535(8) . ?
C88 C89 1.525(3) . ?
C89 C90 1.526(4) . ?
C89 C92 1.524(4) . ?
C89 C94 1.525(4) . ?
C89 C91 1.524(4) . ?
C89 C93 1.525(4) . ?
C89 C95 1.524(4) . ?
C96 C97 1.535(5) . ?
C96 C98 1.554(7) . ?
C105 C106 1.529(5) . ?
C106 C107 1.531(6) . ?
C106 C108 1.515(6) . ?
C106 C109 1.509(6) . ?
C110 C111 1.528(5) . ?
C111 C112 1.513(6) . ?
C111 C113 1.540(6) . ?
C111 C114 1.524(7) . ?
C97 C102 1.535(5) . ?
C97 C103 1.535(5) . ?
C97 C104 1.536(5) . ?
C98 C99 1.554(8) . ?
C98 C100 1.554(8) . ?
C98 C101 1.554(8) . ?
I1 I2 2.588(6) . ?
I3 I4 2.587(6) . ?
I5 I6 2.587(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 F8 90.83(8) . . ?
F1 Cr1 O1 92.80(9) . . ?
F1 Cr1 O3 90.32(9) . . ?
F1 Cr1 O30 177.33(10) . . ?
F1 Cr1 O32 85.12(9) . . ?
F8 Cr1 O1 175.67(10) . . ?
F8 Cr1 O3 90.14(10) . . ?
F8 Cr1 O30 89.94(9) . . ?
F8 Cr1 O32 90.04(9) . . ?
O1 Cr1 O3 92.20(12) . . ?
O1 Cr1 O30 86.54(10) . . ?
O1 Cr1 O32 87.92(11) . . ?
O30 Cr1 O3 87.12(11) . . ?
O30 Cr1 O32 97.44(10) . . ?
O32 Cr1 O3 175.44(10) . . ?
F1 Cr2 F2 89.13(8) . . ?
F1 Cr2 O2 92.18(11) . . ?
F1 Cr2 O4 90.71(10) . . ?
F1 Cr2 O5 178.39(11) . . ?
F1 Cr2 O7 90.63(11) . . ?
F2 Cr2 O2 178.29(11) . . ?
F2 Cr2 O4 89.23(10) . . ?
F2 Cr2 O5 92.01(10) . . ?
F2 Cr2 O7 91.80(10) . . ?
O2 Cr2 O4 91.85(13) . . ?
O2 Cr2 O5 86.71(12) . . ?
O2 Cr2 O7 87.09(14) . . ?
O4 Cr2 O7 178.33(13) . . ?
O5 Cr2 O4 88.16(13) . . ?
O5 Cr2 O7 90.48(14) . . ?
F2 Cr3 F3 90.40(8) . . ?
F2 Cr3 O6 91.01(11) . . ?
F2 Cr3 O8 92.29(10) . . ?
F2 Cr3 O9 176.71(11) . . ?
F2 Cr3 O11 89.93(11) . . ?
F3 Cr3 O6 178.25(11) . . ?
F3 Cr3 O8 90.53(11) . . ?
F3 Cr3 O9 92.85(11) . . ?
F3 Cr3 O11 90.62(11) . . ?
O6 Cr3 O8 90.45(15) . . ?
O6 Cr3 O11 88.34(14) . . ?
O8 Cr3 O11 177.50(13) . . ?
O9 Cr3 O6 85.76(13) . . ?
O9 Cr3 O8 87.14(14) . . ?
O9 Cr3 O11 90.58(15) . . ?
F3 Cr4 O10 92.34(10) . . ?
F3 Cr4 O12 90.32(10) . . ?
F3 Cr4 O13 176.53(11) . . ?
F3 Cr4 O15 87.51(10) . . ?
F4 Cr4 F3 92.08(8) . . ?
F4 Cr4 O10 175.43(11) . . ?
F4 Cr4 O12 89.98(11) . . ?
F4 Cr4 O13 90.45(11) . . ?
F4 Cr4 O15 90.56(10) . . ?
O10 Cr4 O12 91.20(14) . . ?
O13 Cr4 O10 85.19(13) . . ?
O13 Cr4 O12 87.30(13) . . ?
O13 Cr4 O15 94.85(13) . . ?
O15 Cr4 O10 88.43(13) . . ?
O15 Cr4 O12 177.79(12) . . ?
F4 Cr5 O14 92.01(10) . . ?
F4 Cr5 O16 90.25(10) . . ?
F4 Cr5 O17 177.93(10) . . ?
F4 Cr5 O19 90.24(10) . . ?
F5 Cr5 F4 89.87(8) . . ?
F5 Cr5 O14 177.36(10) . . ?
F5 Cr5 O16 87.52(10) . . ?
F5 Cr5 O17 91.88(10) . . ?
F5 Cr5 O19 91.26(9) . . ?
O14 Cr5 O16 94.33(12) . . ?
O14 Cr5 O17 86.28(12) . . ?
O14 Cr5 O19 86.88(11) . . ?
O16 Cr5 O17 88.72(12) . . ?
O16 Cr5 O19 178.68(12) . . ?
O17 Cr5 O19 90.83(12) . . ?
F5 Cr6 F6 89.91(8) . . ?
F5 Cr6 O18 93.06(10) . . ?
F5 Cr6 O20 91.52(10) . . ?
F5 Cr6 O21 179.68(11) . . ?
F5 Cr6 O23 89.10(10) . . ?
F6 Cr6 O18 177.03(10) . . ?
F6 Cr6 O20 90.26(10) . . ?
F6 Cr6 O21 89.93(10) . . ?
F6 Cr6 O23 92.52(9) . . ?
O18 Cr6 O20 89.55(12) . . ?
O18 Cr6 O23 87.64(11) . . ?
O20 Cr6 O23 177.15(11) . . ?
O21 Cr6 O18 87.10(11) . . ?
O21 Cr6 O20 88.20(12) . . ?
O21 Cr6 O23 91.18(12) . . ?
F6 Cr7 O22 92.33(10) . . ?
F6 Cr7 O24 90.97(10) . . ?
F6 Cr7 O25 178.42(10) . . ?
F6 Cr7 O27 89.27(10) . . ?
F7 Cr7 F6 89.13(8) . . ?
F7 Cr7 O22 177.81(10) . . ?
F7 Cr7 O24 90.56(9) . . ?
F7 Cr7 O25 91.73(10) . . ?
F7 Cr7 O27 91.03(9) . . ?
O22 Cr7 O25 86.84(11) . . ?
O24 Cr7 O22 91.05(11) . . ?
O24 Cr7 O25 87.70(12) . . ?
O24 Cr7 O27 178.40(11) . . ?
O27 Cr7 O22 87.36(11) . . ?
O27 Cr7 O25 92.04(12) . . ?
F7 Cr8 F8 89.36(8) . . ?
F7 Cr8 O26 93.62(10) . . ?
F7 Cr8 O28 90.27(10) . . ?
F7 Cr8 O29 177.87(11) . . ?
F7 Cr8 O31 85.30(9) . . ?
F8 Cr8 O26 176.31(10) . . ?
F8 Cr8 O28 90.66(10) . . ?
F8 Cr8 O29 90.51(9) . . ?
F8 Cr8 O31 90.67(9) . . ?
O26 Cr8 O28 91.50(12) . . ?
O26 Cr8 O29 86.60(11) . . ?
O26 Cr8 O31 87.41(11) . . ?
O29 Cr8 O28 87.61(11) . . ?
O29 Cr8 O31 96.83(11) . . ?
O31 Cr8 O28 175.36(11) . . ?
Cr2 F1 Cr1 125.07(10) . . ?
Cr3 F2 Cr2 124.51(10) . . ?
Cr3 F3 Cr4 124.35(10) . . ?
Cr4 F4 Cr5 124.43(10) . . ?
Cr6 F5 Cr5 124.15(10) . . ?
Cr6 F6 Cr7 123.46(10) . . ?
Cr7 F7 Cr8 123.89(10) . . ?
Cr1 F8 Cr8 124.86(10) . . ?
C1 O1 Cr1 134.5(2) . . ?
C1 O2 Cr2 133.1(2) . . ?
C9 O3 Cr1 132.9(2) . . ?
C9 O4 Cr2 134.9(2) . . ?
C17 O5 Cr2 134.4(3) . . ?
C17 O6 Cr3 134.7(3) . . ?
C25 O7 Cr2 133.8(2) . . ?
C25 O8 Cr3 135.3(2) . . ?
C33 O9 Cr3 133.7(3) . . ?
C33 O10 Cr4 135.9(2) . . ?
C41 O11 Cr3 135.1(3) . . ?
C41 O12 Cr4 133.5(3) . . ?
C49 O13 Cr4 134.3(2) . . ?
C49 O14 Cr5 133.3(2) . . ?
C57 O15 Cr4 133.7(2) . . ?
C57 O16 Cr5 132.6(2) . . ?
C62 O17 Cr5 130.9(2) . . ?
C62 O18 Cr6 135.2(2) . . ?
C70 O19 Cr5 135.9(2) . . ?
C70 O20 Cr6 130.3(2) . . ?
C78 O21 Cr6 129.3(2) . . ?
C78 O22 Cr7 133.4(2) . . ?
C83 O23 Cr6 134.9(2) . . ?
C83 O24 Cr7 128.8(2) . . ?
C88 O25 Cr7 130.7(2) . . ?
C88 O26 Cr8 133.9(2) . . ?
C96 O27 Cr7 134.6(3) . . ?
C96 O28 Cr8 129.3(3) . . ?
C105 O29 Cr8 132.8(2) . . ?
C105 O30 Cr1 134.2(2) . . ?
C110 O31 Cr8 130.4(2) . . ?
C110 O32 Cr1 130.9(2) . . ?
O1 C1 O2 126.4(3) . . ?
O1 C1 C2 116.3(3) . . ?
O2 C1 C2 117.2(3) . . ?
C1 C2 C5 103.4(4) . . ?
C1 C2 C7 111.8(4) . . ?
C1 C2 C4 105.2(6) . . ?
C1 C2 C8 101.3(6) . . ?
C3 C2 C1 112.0(4) . . ?
C3 C2 C5 110.0(2) . . ?
C3 C2 C7 110.3(2) . . ?
C7 C2 C5 109.1(2) . . ?
C6 C2 C1 119.4(7) . . ?
C6 C2 C4 110.3(3) . . ?
C6 C2 C8 110.3(3) . . ?
C8 C2 C4 109.8(3) . . ?
O3 C9 C10 115.8(3) . . ?
O4 C9 O3 126.0(3) . . ?
O4 C9 C10 118.1(3) . . ?
C9 C10 C15 107.3(4) . . ?
C11 C10 C9 112.5(4) . . ?
C11 C10 C13 109.2(3) . . ?
C11 C10 C15 109.3(3) . . ?
C13 C10 C9 109.6(4) . . ?
C13 C10 C15 108.8(3) . . ?
C12 C10 C9 99.4(8) . . ?
C12 C10 C16 108.9(3) . . ?
C14 C10 C9 119.6(8) . . ?
C14 C10 C12 109.0(3) . . ?
C14 C10 C16 109.1(3) . . ?
C16 C10 C9 110.2(9) . . ?
O5 C17 C18 117.3(4) . . ?
O6 C17 O5 125.8(3) . . ?
O6 C17 C18 117.0(4) . . ?
C17 C18 C23 103.9(5) . . ?
C17 C18 C20 100.8(7) . . ?
C17 C18 C24 112.0(8) . . ?
C19 C18 C17 112.4(5) . . ?
C19 C18 C21 112.1(7) . . ?
C19 C18 C23 110.4(7) . . ?
C21 C18 C17 111.4(5) . . ?
C21 C18 C23 106.0(7) . . ?
C22 C18 C17 115.7(8) . . ?
C22 C18 C20 112.3(13) . . ?
C22 C18 C24 116.5(13) . . ?
C24 C18 C20 96.6(12) . . ?
O7 C25 C26 117.8(4) . . ?
O8 C25 O7 124.9(3) . . ?
O8 C25 C26 117.3(4) . . ?
C25 C26 C29 109.1(5) . . ?
C25 C26 C28 108.4(4) . . ?
C25 C26 C32 110.9(5) . . ?
C27 C26 C25 109.9(5) . . ?
C27 C26 C29 109.5(3) . . ?
C27 C26 C31 109.8(3) . . ?
C31 C26 C25 109.2(5) . . ?
C31 C26 C29 109.3(3) . . ?
C28 C26 C32 109.2(3) . . ?
C30 C26 C25 109.1(5) . . ?
C30 C26 C28 109.7(3) . . ?
C30 C26 C32 109.6(3) . . ?
O9 C33 C34 116.8(4) . . ?
O10 C33 O9 125.9(3) . . ?
O10 C33 C34 117.2(3) . . ?
C33 C34 C35 103.9(6) . . ?
C33 C34 C37 105.6(6) . . ?
C33 C34 C38 106.4(5) . . ?
C33 C34 C40 106.3(4) . . ?
C35 C34 C37 110.5(3) . . ?
C39 C34 C33 115.4(6) . . ?
C39 C34 C35 110.6(3) . . ?
C39 C34 C37 110.5(3) . . ?
C36 C34 C33 112.3(4) . . ?
C36 C34 C38 110.7(3) . . ?
C36 C34 C40 110.6(3) . . ?
C40 C34 C38 110.5(3) . . ?
O11 C41 C42 115.8(4) . . ?
O12 C41 O11 126.0(3) . . ?
O12 C41 C42 118.2(4) . . ?
C41 C42 C48 108.0(5) . . ?
C41 C42 C43 110.4(7) . . ?
C41 C42 C45 98.3(6) . . ?
C44 C42 C41 113.2(5) . . ?
C44 C42 C46 109.3(3) . . ?
C44 C42 C48 108.5(3) . . ?
C46 C42 C41 109.5(4) . . ?
C46 C42 C48 108.2(3) . . ?
C43 C42 C45 108.5(3) . . ?
C47 C42 C41 121.0(7) . . ?
C47 C42 C43 109.0(3) . . ?
C47 C42 C45 108.7(3) . . ?
O13 C49 O14 125.4(3) . . ?
O13 C49 C50 117.1(3) . . ?
O14 C49 C50 117.4(3) . . ?
C49 C50 C52 109.2(4) . . ?
C49 C50 C53 108.7(5) . . ?
C49 C50 C55 101.9(5) . . ?
C54 C50 C49 111.9(4) . . ?
C54 C50 C52 109.9(2) . . ?
C54 C50 C56 110.8(2) . . ?
C56 C50 C49 105.0(4) . . ?
C56 C50 C52 109.8(2) . . ?
C51 C50 C49 115.8(5) . . ?
C51 C50 C53 110.3(3) . . ?
C51 C50 C55 110.2(3) . . ?
C53 C50 C55 109.5(3) . . ?
O15 C57 O16 125.8(3) . . ?
O15 C57 C58 116.9(4) . . ?
O16 C57 C58 117.2(4) . . ?
C57 C58 C61 110.4(4) . . ?
C59 C58 C57 110.3(4) . . ?
C59 C58 C60 111.8(5) . . ?
C59 C58 C61 109.7(5) . . ?
C60 C58 C57 103.7(4) . . ?
C60 C58 C61 110.8(5) . . ?
O17 C62 O18 125.8(3) . . ?
O17 C62 C63 118.2(3) . . ?
O18 C62 C63 115.9(3) . . ?
C62 C63 C66 107.4(4) . . ?
C62 C63 C65 111.2(8) . . ?
C62 C63 C69 106.6(8) . . ?
C64 C63 C62 106.9(4) . . ?
C64 C63 C66 110.0(2) . . ?
C68 C63 C62 111.9(4) . . ?
C68 C63 C64 110.5(2) . . ?
C68 C63 C66 110.0(2) . . ?
C67 C63 C62 108.3(8) . . ?
C67 C63 C65 110.3(3) . . ?
C67 C63 C69 110.2(3) . . ?
C69 C63 C65 110.1(3) . . ?
O19 C70 O20 126.0(3) . . ?
O19 C70 C71 115.7(3) . . ?
O20 C70 C71 118.2(3) . . ?
C70 C71 C76 102.8(6) . . ?
C70 C71 C73 106.2(4) . . ?
C70 C71 C75 107.6(4) . . ?
C72 C71 C70 108.1(6) . . ?
C72 C71 C76 109.4(3) . . ?
C74 C71 C70 117.0(6) . . ?
C74 C71 C72 109.8(3) . . ?
C74 C71 C76 109.5(3) . . ?
C75 C71 C73 109.2(2) . . ?
C77 C71 C70 113.6(4) . . ?
C77 C71 C73 110.0(2) . . ?
C77 C71 C75 110.0(2) . . ?
O21 C78 O22 126.0(3) . . ?
O21 C78 C79 115.9(3) . . ?
O22 C78 C79 118.1(4) . . ?
C80 C79 C78 111.0(4) . . ?
C80 C79 C81 111.2(5) . . ?
C80 C79 C82 111.0(5) . . ?
C81 C79 C78 107.2(4) . . ?
C81 C79 C82 108.9(5) . . ?
C82 C79 C78 107.4(4) . . ?
O23 C83 C84 117.6(3) . . ?
O24 C83 O23 125.1(3) . . ?
O24 C83 C84 117.2(3) . . ?
C83 C84 C87 105.9(4) . . ?
C85 C84 C83 109.9(4) . . ?
C85 C84 C86 110.9(5) . . ?
C85 C84 C87 108.3(5) . . ?
C86 C84 C83 112.0(4) . . ?
C86 C84 C87 109.7(5) . . ?
O25 C88 C89 116.9(3) . . ?
O26 C88 O25 125.7(3) . . ?
O26 C88 C89 117.3(3) . . ?
C88 C89 C90 105.4(5) . . ?
C92 C89 C88 111.2(4) . . ?
C92 C89 C90 109.7(3) . . ?
C92 C89 C94 110.2(3) . . ?
C94 C89 C88 110.5(5) . . ?
C94 C89 C90 109.7(3) . . ?
C91 C89 C88 111.5(6) . . ?
C91 C89 C93 110.0(3) . . ?
C91 C89 C95 110.1(3) . . ?
C93 C89 C88 101.8(6) . . ?
C95 C89 C88 113.0(6) . . ?
C95 C89 C93 110.1(3) . . ?
O27 C96 C97 119.5(4) . . ?
O27 C96 C98 109.2(5) . . ?
O28 C96 O27 127.1(4) . . ?
O28 C96 C97 113.4(4) . . ?
O28 C96 C98 123.8(5) . . ?
O29 C105 O30 125.5(3) . . ?
O29 C105 C106 116.8(3) . . ?
O30 C105 C106 117.7(3) . . ?
C105 C106 C107 104.5(3) . . ?
C108 C106 C105 111.6(3) . . ?
C108 C106 C107 110.8(4) . . ?
C109 C106 C105 111.2(3) . . ?
C109 C106 C107 109.0(4) . . ?
C109 C106 C108 109.7(4) . . ?
O31 C110 O32 124.7(3) . . ?
O31 C110 C111 117.4(3) . . ?
O32 C110 C111 117.8(3) . . ?
C110 C111 C113 104.0(3) . . ?
C112 C111 C110 111.6(4) . . ?
C112 C111 C113 109.6(4) . . ?
C112 C111 C114 110.9(4) . . ?
C114 C111 C110 111.4(4) . . ?
C114 C111 C113 109.1(4) . . ?
C96 C97 C104 110.7(6) . . ?
C102 C97 C96 105.6(6) . . ?
C102 C97 C103 109.6(3) . . ?
C102 C97 C104 109.5(3) . . ?
C103 C97 C96 111.6(5) . . ?
C103 C97 C104 109.7(3) . . ?
C96 C98 C100 104.3(8) . . ?
C96 C98 C101 109.6(8) . . ?
C99 C98 C96 112.0(9) . . ?
C99 C98 C100 110.2(5) . . ?
C99 C98 C101 110.2(5) . . ?
C101 C98 C100 110.3(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 1.345
_oxdiff_exptl_absorpt_empirical_full_min 0.382
