# 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_orepw1860
_database_code_depnum_ccdc_archive 'CCDC 1569554'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2016-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr7 F6 O34 Ti, C6 H16 N, C2 H5 O0.5'
_chemical_formula_sum            'C88 H165 Cr7 F6 N O34.50 Ti'
_chemical_formula_weight         2315.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Ti Ti 0.2776 0.4457 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.3319(14)
_cell_length_b                   16.6836(8)
_cell_length_c                   31.1000(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.847(5)
_cell_angle_gamma                90
_cell_volume                     12950.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11526
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9190
_cell_measurement_theta_min      3.6010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (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    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61269
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.442
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00   7.00   1.00   15.00    --   -9.59 -57.00 -60.00   84
  2  ω    -31.00  52.00   1.00   15.00    --   -9.59  77.00-120.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0185477000
_diffrn_orient_matrix_UB_12      -0.0001317000
_diffrn_orient_matrix_UB_13      -0.0198731000
_diffrn_orient_matrix_UB_21      0.0215322000
_diffrn_orient_matrix_UB_22      -0.0001671000
_diffrn_orient_matrix_UB_23      -0.0118684000
_diffrn_orient_matrix_UB_31      0.0000073000
_diffrn_orient_matrix_UB_32      -0.0425208000
_diffrn_orient_matrix_UB_33      0.0001373000
_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                13765
_reflns_number_total             26204
_reflns_odcompleteness_completeness 98.75
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.739
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         26204
_refine_ls_number_restraints     2263
_refine_ls_R_factor_all          0.1757
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1689P)²+25.2856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.3268
_refine_special_details          
;
Pivalates were disordered and modelled over two positions where possible. 
C-C distances were restrained using SADI and RIGU commands.
Atomic displement parameters were also restrained using SIMU and RIGU
commands.
The TiO2 and CrF2 groups were disordered around the metallic positions of 
the inner cavity of the ring. It was not possible to distinguish the TiO2 
position, so the structure was modelled with the metallic positions having 
1/8 of Ti and 7/8 of Cr. The positions  and the adps of the metal were
constrained to be equal using EXYZ and EADP.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Shared sites
{Ti1, Cr1}
{Cr8, Ti8}
{Ti7, Cr7}
{Cr6, Ti6}
{Cr5, Ti5}
{Ti4, Cr4}
{Cr3, Ti3}
{Cr2, Ti2}
3. Restrained distances
 C86-C84
 2.4 with sigma of 0.02
 C84-C85
 2.4 with sigma of 0.02
 C85-C86
 2.4 with sigma of 0.02
 C113-C112
 2.4 with sigma of 0.02
 C113-C114
 2.4 with sigma of 0.02
 C114-C112
 2.4 with sigma of 0.02
 C42-C44
 2.4 with sigma of 0.02
 C42-C43
 2.4 with sigma of 0.02
 C43-C44
 2.4 with sigma of 0.02
 O1S-C3S
 2.4 with sigma of 0.02
 O1S-C2S
 1.45 with sigma of 0.02
 C3S-C2S
 1.54 with sigma of 0.02
 C2S-C2S_$1
 2.4 with sigma of 0.002
 O1S-C2S = O1S-C2S_$1
 1.45 with sigma of 0.002
 N1T-C7T \\sim N2T-C7T \\sim N2T-C3T \\sim N1T-C3T
 with sigma of 0.001
 C6T-C5T \\sim C6T-C4T \\sim C5T-C3T \\sim C4T-C3T \\sim C7T-C9T \\sim O81-C82
\\sim C10T-C8T \\sim C10T-C9T
 with sigma of 0.001
 C86-C83 \\sim C83-C85 \\sim C84-C83
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C4T \\sim C5T: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
N2T \\sim N1T: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C9T \\sim C8T: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
F7 \\sim O7 \\sim F8 \\sim O8 \\sim F1 \\sim O1 \\sim F2 \\sim O2 \\sim F3
\\sim O3 \\sim F4 \\sim O4 \\sim F5 \\sim O5 \\sim F6 \\sim O6: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F2) = Uanis(O2)
Uanis(F3) = Uanis(O3)
Uanis(F4) = Uanis(O4)
Uanis(O5) = Uanis(F5)
Uanis(O6) = Uanis(F6)
Uanis(F8) = Uanis(O8)
Uanis(Ti8) = Uanis(Cr8)
Uanis(Ti2) = Uanis(Cr2)
Uanis(Cr4) = Uanis(Ti4)
Uanis(Cr7) = Uanis(Ti7)
Uanis(Ti1) = Uanis(Cr1)
Uanis(Cr6) = Uanis(Ti6)
Uanis(Cr5) = Uanis(Ti5)
Uanis(Cr3) = Uanis(Ti3)
Uanis(F1) = Uanis(O1)
Uanis(O7) = Uanis(F7)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H3TC)=Sof(H3TD)=Sof(H7TC)=Sof(H7TD)=Sof(H6TD)=Sof(H6TE)=Sof(H6TF)=
 Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=Sof(N2T)=Sof(H2TA)=
 Sof(H2TB)=Sof(C9T)=Sof(H9TA)=Sof(H9TB)=1-FVAR(1)
 Sof(H3TA)=Sof(H3TB)=Sof(H7TA)=Sof(H7TB)=Sof(H6TA)=Sof(H6TB)=Sof(H6TC)=
 Sof(N1T)=Sof(H1TA)=Sof(H1TB)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C8T)=Sof(H8TA)=
 Sof(H8TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=FVAR(1)
 Fixed Sof: Cr4(0.875) Cr2(0.875) Cr3(0.875) Cr6(0.875) Cr5(0.875) Cr8(0.875)
 Cr7(0.875) Cr1(0.875) F2(0.75) F3(0.75) F4(0.75) F7(0.75) F6(0.75) F5(0.75)
 F1(0.75) F8(0.75) O1S(0.5) Ti5(0.125) Ti4(0.125) Ti3(0.125) Ti2(0.125)
 Ti1(0.125) Ti8(0.125) Ti7(0.125) Ti6(0.125) O5(0.25) O4(0.25) O3(0.25)
 O2(0.25) O1(0.25) O8(0.25) O7(0.25) O6(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C3T(H3TA,H3TB), C3T(H3TC,H3TD), C7T(H7TA,H7TB), C7T(H7TC,H7TD), N1T(H1TA,
 H1TB), C8T(H8TA,H8TB), C4T(H4TA,H4TB), C2S(H2SA,H2SB), C5T(H5TA,H5TB),
 N2T(H2TA,H2TB), C9T(H9TA,H9TB)
7.b Me refined with riding coordinates:
 C51(H51A,H51B,H51C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C6T(H6TA,H6TB,
 H6TC), C6T(H6TD,H6TE,H6TF), C72(H72A,H72B,H72C), C106(H10A,H10B,H10C),
 C114(H11A,H11B,H11C), C71(H71A,H71B,H71C), C65(H65A,H65B,H65C), C57(H57A,H57B,
 H57C), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C), C63(H63A,H63B,H63C), C56(H56A,
 H56B,H56C), C105(H10D,H10E,H10F), C29(H29A,H29B,H29C), C98(H98A,H98B,H98C),
 C16(H16A,H16B,H16C), C119(H11D,H11E,H11F), C22(H22A,H22B,H22C), C100(H10G,H10H,
 H10I), C107(H10J,H10K,H10L), C35(H35A,H35B,H35C), C21(H21A,H21B,H21C),
 C58(H58A,H58B,H58C), C28(H28A,H28B,H28C), C42(H42A,H42B,H42C), C37(H37A,H37B,
 H37C), C92(H92A,H92B,H92C), C99(H99A,H99B,H99C), C49(H49A,H49B,H49C), C36(H36A,
 H36B,H36C), C14(H14A,H14B,H14C), C121(H12A,H12B,H12C), C23(H23A,H23B,H23C),
 C10T(H10M,H10N,H10O), C10T(H10P,H10Q,H10R), C93(H93A,H93B,H93C), C44(H44A,H44B,
 H44C), C120(H12D,H12E,H12F), C79(H79A,H79B,H79C), C84(H84A,H84B,H84C),
 C113(H11G,H11H,H11I), C78(H78A,H78B,H78C), C85(H85A,H85B,H85C), C91(H91A,H91B,
 H91C), C77(H77A,H77B,H77C), C50(H50A,H50B,H50C), C86(H86A,H86B,H86C),
 C112(H11J,H11K,H11L), C43(H43A,H43B,H43C), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cr4 Cr 0.35447(4) 0.14988(7) 0.34015(3) 0.0363(3) Uani 0.875 1 d . U P A 1
Cr2 Cr 0.25132(4) 0.15427(7) 0.14446(3) 0.0366(3) Uani 0.875 1 d . U P A 1
Cr3 Cr 0.33048(4) 0.21864(7) 0.23629(3) 0.0399(3) Uani 0.875 1 d . U P A 1
Cr6 Cr 0.25769(5) -0.18892(7) 0.35820(4) 0.0447(3) Uani 0.875 1 d . U P A 1
Cr5 Cr 0.33837(5) -0.02986(7) 0.38600(3) 0.0448(3) Uani 0.875 1 d . U P A 1
Cr8 Cr 0.14454(5) -0.17578(7) 0.16561(4) 0.0465(3) Uani 0.875 1 d . U P A 1
Cr7 Cr 0.17922(5) -0.25407(8) 0.26598(4) 0.0515(3) Uani 0.875 1 d . U P A 1
Cr1 Cr 0.18432(6) -0.01518(8) 0.11350(4) 0.0606(4) Uani 0.875 1 d . U P A 1
F2 F 0.2709(4) 0.1602(4) 0.2061(3) 0.0327(5) Uani 0.75 1 d . U P A 1
F3 F 0.3447(2) 0.1350(5) 0.2786(3) 0.0340(5) Uani 0.75 1 d . U P A 1
F4 F 0.3142(3) 0.0546(5) 0.3460(2) 0.0349(6) Uani 0.75 1 d . U P A 1
F7 F 0.1936(7) -0.1935(8) 0.2174(5) 0.0404(5) Uani 0.75 1 d . U P A 1
F6 F 0.2113(3) -0.1703(6) 0.3042(3) 0.0378(6) Uani 0.75 1 d . U P A 1
F5 F 0.3038(3) -0.1054(6) 0.3447(3) 0.0396(6) Uani 0.75 1 d . U P A 1
O25 O 0.37811(18) 0.1674(3) 0.20044(14) 0.0462(11) Uani 1 1 d . U . . .
F1 F 0.2403(4) 0.0433(5) 0.15024(17) 0.0376(6) Uani 0.75 1 d . U P A 1
O11 O 0.2336(2) 0.1520(3) 0.08030(15) 0.0532(13) Uani 1 1 d . U . . .
F8 F 0.1672(5) -0.0670(9) 0.1648(3) 0.0407(5) Uani 0.75 1 d . U P A 1
O59 O 0.3675(2) 0.1680(3) 0.40410(14) 0.0479(12) Uani 1 1 d . U . . .
O39 O 0.39863(19) 0.2458(3) 0.33616(15) 0.0459(11) Uani 1 1 d . U . . .
O45 O 0.2845(2) 0.2774(3) 0.27115(14) 0.0464(11) Uani 1 1 d . U . . .
O31 O 0.2607(2) 0.2699(3) 0.13782(16) 0.0559(13) Uani 1 1 d . U . . .
O52 O 0.42139(17) 0.0877(3) 0.34544(14) 0.0426(10) Uani 1 1 d . U . . .
O46 O 0.28948(19) 0.2163(3) 0.33591(15) 0.0464(11) Uani 1 1 d . U . . .
O32 O 0.3195(2) 0.3086(3) 0.19461(15) 0.0539(13) Uani 1 1 d . U . . .
O60 O 0.3743(2) 0.0438(3) 0.43107(15) 0.0592(14) Uani 1 1 d . U . . .
O24 O 0.32605(18) 0.1365(3) 0.13818(15) 0.0494(12) Uani 1 1 d . U . . .
O53 O 0.40418(19) -0.0390(3) 0.36053(17) 0.0525(12) Uani 1 1 d . U . . .
O18 O 0.17665(18) 0.1770(3) 0.14811(17) 0.0528(12) Uani 1 1 d . U . . .
O38 O 0.3947(2) 0.2762(3) 0.26613(16) 0.0565(13) Uani 1 1 d . U . . .
O102 O 0.0877(2) -0.1462(4) 0.19844(18) 0.0649(15) Uani 1 1 d . U . . .
O66 O 0.3673(2) -0.1177(3) 0.42571(17) 0.0611(14) Uani 1 1 d . U . . .
O94 O 0.1478(3) -0.3420(3) 0.2278(2) 0.0825(19) Uani 1 1 d . U . . .
O80 O 0.2993(2) -0.2648(3) 0.32968(19) 0.0576(13) Uani 1 1 d . U . . .
C33 C 0.2890(3) 0.3213(4) 0.1590(2) 0.0381(14) Uani 1 1 d . U . . .
O115 O 0.0921(2) -0.1631(4) 0.11232(17) 0.0736(17) Uani 1 1 d . U . . .
O108 O 0.1980(3) -0.2107(3) 0.13094(18) 0.0638(14) Uani 1 1 d . U . . .
C61 C 0.3786(3) 0.1183(5) 0.4348(2) 0.0484(16) Uani 1 1 d . U . . .
O17 O 0.1328(2) 0.0711(4) 0.1181(2) 0.0721(15) Uani 1 1 d . U . . .
C26 C 0.3705(3) 0.1428(4) 0.1617(2) 0.0375(13) Uani 1 1 d . U . . .
O74 O 0.2168(2) -0.1135(4) 0.38853(18) 0.0623(14) Uani 1 1 d . U . . .
O73 O 0.2749(2) -0.0186(3) 0.41426(15) 0.0559(12) Uani 1 1 d . U . . .
O81 O 0.2486(2) -0.3070(3) 0.26923(19) 0.0687(15) Uani 1 1 d D U . . .
O87 O 0.2118(2) -0.2754(4) 0.37466(17) 0.0658(15) Uani 1 1 d . U . . .
O116 O 0.1273(3) -0.0712(4) 0.07420(19) 0.094(2) Uani 1 1 d . U . . .
O101 O 0.1080(2) -0.2064(4) 0.26180(18) 0.0642(14) Uani 1 1 d . U . . .
O67 O 0.3066(2) -0.2135(3) 0.41320(17) 0.0640(15) Uani 1 1 d . U . . .
C47 C 0.2708(3) 0.2665(4) 0.3076(2) 0.0395(14) Uani 1 1 d . U . . .
C55 C 0.4905(3) -0.0070(5) 0.3461(3) 0.0551(18) Uani 1 1 d . U . . .
C54 C 0.4340(3) 0.0149(4) 0.3506(2) 0.0419(14) Uani 1 1 d . U . . .
O95 O 0.1191(3) -0.2882(4) 0.16422(18) 0.0733(17) Uani 1 1 d . U . . .
O10 O 0.2031(3) 0.0339(4) 0.05972(17) 0.093(2) Uani 1 1 d . U . . .
O109 O 0.2344(3) -0.1033(3) 0.1061(2) 0.0776(17) Uani 1 1 d . U . . .
C19 C 0.1346(3) 0.1407(5) 0.1353(2) 0.0478(15) Uani 1 1 d . U . . .
C103 C 0.0783(3) -0.1650(5) 0.2350(2) 0.0477(16) Uani 1 1 d . U . . .
O88 O 0.1630(3) -0.3201(4) 0.3147(2) 0.0789(18) Uani 1 1 d . U . . .
C96 C 0.1238(3) -0.3455(4) 0.1896(3) 0.0516(17) Uani 1 1 d . U . . .
C27 C 0.4188(3) 0.1234(5) 0.1405(3) 0.0573(18) Uani 1 1 d . U . . .
C75 C 0.2302(3) -0.0536(5) 0.4108(2) 0.0527(16) Uani 1 1 d . U . . .
C110 C 0.2315(4) -0.1756(5) 0.1121(3) 0.066(2) Uani 1 1 d . U . . .
C40 C 0.4144(3) 0.2817(4) 0.3056(2) 0.0466(16) Uani 1 1 d . U . . .
C3T C 0.2064(3) 0.0271(6) 0.2650(3) 0.076(2) Uani 1 1 d D U . . .
H3TA H 0.2241 0.0347 0.2956 0.092 Uiso 0.636(10) 1 calc R . P B 1
H3TB H 0.2151 0.0757 0.2494 0.092 Uiso 0.636(10) 1 calc R . P B 1
H3TC H 0.1833 0.0304 0.2360 0.092 Uiso 0.364(10) 1 calc R . P B 2
H3TD H 0.2009 -0.0279 0.2753 0.092 Uiso 0.364(10) 1 calc R . P B 2
C68 C 0.3498(3) -0.1866(5) 0.4311(2) 0.0514(17) Uani 1 1 d . U . . .
C12 C 0.2181(4) 0.1023(5) 0.0528(2) 0.065(2) Uani 1 1 d . U . . .
C69 C 0.3867(4) -0.2395(6) 0.4644(3) 0.066(2) Uani 1 1 d . U . . .
C89 C 0.1765(3) -0.3176(5) 0.3549(3) 0.0507(16) Uani 1 1 d . U . . .
C48 C 0.2293(4) 0.3254(6) 0.3201(3) 0.079(3) Uani 1 1 d . U . . .
C97 C 0.0974(4) -0.4235(5) 0.1738(4) 0.075(2) Uani 1 1 d . U . . .
C34 C 0.2863(3) 0.4068(4) 0.1416(3) 0.0561(18) Uani 1 1 d . U . . .
C13 C 0.2209(6) 0.1212(7) 0.0050(3) 0.096(3) Uani 1 1 d . U . . .
C117 C 0.0932(4) -0.1210(6) 0.0784(3) 0.077(3) Uani 1 1 d . U . . .
C7T C 0.2888(3) -0.0400(7) 0.2427(3) 0.086(3) Uani 1 1 d D U . . .
H7TA H 0.2950 0.0113 0.2284 0.103 Uiso 0.636(10) 1 calc R . P B 1
H7TB H 0.3099 -0.0357 0.2725 0.103 Uiso 0.636(10) 1 calc R . P B 1
H7TC H 0.2785 -0.0874 0.2585 0.103 Uiso 0.364(10) 1 calc R . P B 2
H7TD H 0.2750 -0.0504 0.2115 0.103 Uiso 0.364(10) 1 calc R . P B 2
C51 C 0.2023(6) 0.2958(9) 0.3552(5) 0.130(5) Uani 1 1 d . U . . .
H51A H 0.2291 0.2813 0.3806 0.195 Uiso 1 1 calc R . . . .
H51B H 0.1789 0.3379 0.3634 0.195 Uiso 1 1 calc R . . . .
H51C H 0.1807 0.2486 0.3450 0.195 Uiso 1 1 calc R . . . .
C15 C 0.1658(6) 0.1066(8) -0.0219(3) 0.115(4) Uani 1 1 d . U . . .
H15A H 0.1398 0.1432 -0.0123 0.173 Uiso 1 1 calc R . . . .
H15B H 0.1671 0.1163 -0.0528 0.173 Uiso 1 1 calc R . . . .
H15C H 0.1550 0.0511 -0.0180 0.173 Uiso 1 1 calc R . . . .
C82 C 0.2930(3) -0.3031(4) 0.2964(2) 0.0525(17) Uani 1 1 d D U . . .
C41 C 0.4632(4) 0.3359(6) 0.3175(3) 0.087(3) Uani 1 1 d . U . . .
C62 C 0.3986(5) 0.1519(7) 0.4802(2) 0.086(3) Uani 1 1 d . U . . .
C20 C 0.0813(3) 0.1836(7) 0.1365(4) 0.084(3) Uani 1 1 d . U . . .
C76 C 0.1900(4) -0.0172(7) 0.4360(3) 0.087(3) Uani 1 1 d . U . . .
C30 C 0.4696(4) 0.1198(8) 0.1745(4) 0.102(4) Uani 1 1 d . U . . .
H30A H 0.4665 0.0767 0.1953 0.153 Uiso 1 1 calc R . . . .
H30B H 0.5004 0.1094 0.1600 0.153 Uiso 1 1 calc R . . . .
H30C H 0.4747 0.1711 0.1900 0.153 Uiso 1 1 calc R . . . .
C6T C 0.1293(4) 0.0834(9) 0.2871(5) 0.129(5) Uani 1 1 d D U . . .
H6TA H 0.0911 0.0706 0.2797 0.193 Uiso 0.636(10) 1 calc R . P B 1
H6TB H 0.1411 0.0774 0.3186 0.193 Uiso 0.636(10) 1 calc R . P B 1
H6TC H 0.1352 0.1388 0.2786 0.193 Uiso 0.636(10) 1 calc R . P B 1
H6TD H 0.1247 0.1189 0.3114 0.193 Uiso 0.364(10) 1 calc R . P B 2
H6TE H 0.1148 0.1095 0.2594 0.193 Uiso 0.364(10) 1 calc R . P B 2
H6TF H 0.1102 0.0330 0.2895 0.193 Uiso 0.364(10) 1 calc R . P B 2
C72 C 0.3579(5) -0.3163(6) 0.4721(4) 0.092(3) Uani 1 1 d . U . . .
H72A H 0.3258 -0.3037 0.4844 0.138 Uiso 1 1 calc R . . . .
H72B H 0.3476 -0.3447 0.4443 0.138 Uiso 1 1 calc R . . . .
H72C H 0.3818 -0.3504 0.4925 0.138 Uiso 1 1 calc R . . . .
C106 C -0.0125(4) -0.2133(8) 0.2365(5) 0.116(4) Uani 1 1 d . U . . .
H10A H -0.0479 -0.2007 0.2435 0.174 Uiso 1 1 calc R . . . .
H10B H -0.0161 -0.2265 0.2054 0.174 Uiso 1 1 calc R . . . .
H10C H 0.0027 -0.2593 0.2540 0.174 Uiso 1 1 calc R . . . .
C114 C 0.3234(5) -0.1903(9) 0.0951(5) 0.132(5) Uani 1 1 d D U . . .
H11A H 0.3170 -0.1357 0.0839 0.198 Uiso 1 1 calc R . . . .
H11B H 0.3436 -0.1883 0.1249 0.198 Uiso 1 1 calc R . . . .
H11C H 0.3440 -0.2202 0.0765 0.198 Uiso 1 1 calc R . . . .
C71 C 0.4013(4) -0.1935(6) 0.5068(3) 0.085(3) Uani 1 1 d . U . . .
H71A H 0.3687 -0.1822 0.5188 0.127 Uiso 1 1 calc R . . . .
H71B H 0.4258 -0.2257 0.5277 0.127 Uiso 1 1 calc R . . . .
H71C H 0.4187 -0.1430 0.5013 0.127 Uiso 1 1 calc R . . . .
C65 C 0.4490(6) 0.0988(9) 0.4998(4) 0.146(5) Uani 1 1 d . U . . .
H65A H 0.4781 0.1084 0.4833 0.219 Uiso 1 1 calc R . . . .
H65B H 0.4611 0.1133 0.5305 0.219 Uiso 1 1 calc R . . . .
H65C H 0.4391 0.0420 0.4979 0.219 Uiso 1 1 calc R . . . .
C57 C 0.5267(4) 0.0271(8) 0.3861(4) 0.095(3) Uani 1 1 d . U . . .
H57A H 0.5641 0.0143 0.3847 0.143 Uiso 1 1 calc R . . . .
H57B H 0.5222 0.0854 0.3868 0.143 Uiso 1 1 calc R . . . .
H57C H 0.5170 0.0036 0.4126 0.143 Uiso 1 1 calc R . . . .
C104 C 0.0243(3) -0.1412(6) 0.2467(3) 0.074(2) Uani 1 1 d . U . . .
C64 C 0.3632(7) 0.1275(11) 0.5092(4) 0.159(5) Uani 1 1 d . U . . .
H64A H 0.3566 0.0697 0.5063 0.239 Uiso 1 1 calc R . . . .
H64B H 0.3796 0.1398 0.5394 0.239 Uiso 1 1 calc R . . . .
H64C H 0.3291 0.1564 0.5019 0.239 Uiso 1 1 calc R . . . .
C90 C 0.1478(4) -0.3720(6) 0.3819(4) 0.085(3) Uani 1 1 d . U . . .
C70 C 0.4363(4) -0.2576(7) 0.4453(4) 0.091(3) Uani 1 1 d . U . . .
H70A H 0.4544 -0.2073 0.4405 0.136 Uiso 1 1 calc R . . . .
H70B H 0.4605 -0.2914 0.4657 0.136 Uiso 1 1 calc R . . . .
H70C H 0.4262 -0.2857 0.4175 0.136 Uiso 1 1 calc R . . . .
C63 C 0.4146(6) 0.2388(7) 0.4789(3) 0.115(4) Uani 1 1 d . U . . .
H63A H 0.4387 0.2458 0.4577 0.172 Uiso 1 1 calc R . . . .
H63B H 0.3826 0.2718 0.4704 0.172 Uiso 1 1 calc R . . . .
H63C H 0.4331 0.2552 0.5079 0.172 Uiso 1 1 calc R . . . .
C56 C 0.5048(4) 0.0322(7) 0.3048(4) 0.088(3) Uani 1 1 d . U . . .
H56A H 0.5415 0.0178 0.3020 0.132 Uiso 1 1 calc R . . . .
H56B H 0.4800 0.0132 0.2791 0.132 Uiso 1 1 calc R . . . .
H56C H 0.5019 0.0906 0.3070 0.132 Uiso 1 1 calc R . . . .
C105 C 0.0303(5) -0.1246(7) 0.2969(4) 0.097(3) Uani 1 1 d . U . . .
H10D H 0.0538 -0.0784 0.3046 0.145 Uiso 1 1 calc R . . . .
H10E H -0.0050 -0.1134 0.3044 0.145 Uiso 1 1 calc R . . . .
H10F H 0.0458 -0.1718 0.3131 0.145 Uiso 1 1 calc R . . . .
N1T N 0.2366(4) -0.0322(8) 0.2498(6) 0.139(5) Uani 0.636(10) 1 d D U P B 1
H1TA H 0.2169 -0.0451 0.2234 0.167 Uiso 0.636(10) 1 calc R . P B 1
H1TB H 0.2328 -0.0746 0.2674 0.167 Uiso 0.636(10) 1 calc R . P B 1
C29 C 0.4220(4) 0.1883(8) 0.1081(4) 0.102(4) Uani 1 1 d . U . . .
H29A H 0.3888 0.1893 0.0867 0.153 Uiso 1 1 calc R . . . .
H29B H 0.4268 0.2401 0.1233 0.153 Uiso 1 1 calc R . . . .
H29C H 0.4525 0.1784 0.0933 0.153 Uiso 1 1 calc R . . . .
C98 C 0.1174(4) -0.4916(5) 0.2041(4) 0.086(3) Uani 1 1 d . U . . .
H98A H 0.0995 -0.5414 0.1930 0.130 Uiso 1 1 calc R . . . .
H98B H 0.1562 -0.4974 0.2057 0.130 Uiso 1 1 calc R . . . .
H98C H 0.1094 -0.4804 0.2333 0.130 Uiso 1 1 calc R . . . .
C16 C 0.2353(9) 0.2108(9) 0.0019(4) 0.183(7) Uani 1 1 d . U . . .
H16A H 0.2083 0.2436 0.0128 0.274 Uiso 1 1 calc R . . . .
H16B H 0.2705 0.2208 0.0196 0.274 Uiso 1 1 calc R . . . .
H16C H 0.2362 0.2247 -0.0285 0.274 Uiso 1 1 calc R . . . .
C119 C 0.0641(8) -0.2229(10) 0.0225(5) 0.174(6) Uani 1 1 d . U . . .
H11D H 0.0995 -0.2224 0.0139 0.262 Uiso 1 1 calc R . . . .
H11E H 0.0639 -0.2616 0.0461 0.262 Uiso 1 1 calc R . . . .
H11F H 0.0370 -0.2382 -0.0026 0.262 Uiso 1 1 calc R . . . .
C22 C 0.0515(6) 0.1358(12) 0.1665(6) 0.162(6) Uani 1 1 d . U . . .
H22A H 0.0725 0.1350 0.1960 0.242 Uiso 1 1 calc R . . . .
H22B H 0.0167 0.1609 0.1671 0.242 Uiso 1 1 calc R . . . .
H22C H 0.0461 0.0808 0.1556 0.242 Uiso 1 1 calc R . . . .
C100 C 0.1088(5) -0.4403(6) 0.1270(4) 0.103(3) Uani 1 1 d . U . . .
H10G H 0.0956 -0.3954 0.1078 0.154 Uiso 1 1 calc R . . . .
H10H H 0.1475 -0.4463 0.1279 0.154 Uiso 1 1 calc R . . . .
H10I H 0.0905 -0.4897 0.1157 0.154 Uiso 1 1 calc R . . . .
C107 C 0.0010(4) -0.0676(8) 0.2209(4) 0.108(4) Uani 1 1 d . U . . .
H10J H 0.0254 -0.0221 0.2280 0.163 Uiso 1 1 calc R . . . .
H10K H -0.0033 -0.0790 0.1896 0.163 Uiso 1 1 calc R . . . .
H10L H -0.0339 -0.0546 0.2286 0.163 Uiso 1 1 calc R . . . .
C35 C 0.2537(6) 0.4125(7) 0.0972(4) 0.136(5) Uani 1 1 d . U . . .
H35A H 0.2201 0.3830 0.0964 0.204 Uiso 1 1 calc R . . . .
H35B H 0.2457 0.4689 0.0900 0.204 Uiso 1 1 calc R . . . .
H35C H 0.2737 0.3894 0.0759 0.204 Uiso 1 1 calc R . . . .
C21 C 0.0536(5) 0.1898(9) 0.0901(4) 0.126(5) Uani 1 1 d . U . . .
H21A H 0.0468 0.1359 0.0779 0.189 Uiso 1 1 calc R . . . .
H21B H 0.0195 0.2181 0.0889 0.189 Uiso 1 1 calc R . . . .
H21C H 0.0764 0.2194 0.0731 0.189 Uiso 1 1 calc R . . . .
C58 C 0.4971(4) -0.0968(6) 0.3436(4) 0.084(3) Uani 1 1 d . U . . .
H58A H 0.5341 -0.1093 0.3407 0.125 Uiso 1 1 calc R . . . .
H58B H 0.4889 -0.1216 0.3702 0.125 Uiso 1 1 calc R . . . .
H58C H 0.4727 -0.1177 0.3182 0.125 Uiso 1 1 calc R . . . .
C28 C 0.4109(4) 0.0417(7) 0.1186(4) 0.097(3) Uani 1 1 d . U . . .
H28A H 0.4089 0.0005 0.1407 0.146 Uiso 1 1 calc R . . . .
H28B H 0.3775 0.0418 0.0974 0.146 Uiso 1 1 calc R . . . .
H28C H 0.4410 0.0302 0.1036 0.146 Uiso 1 1 calc R . . . .
C42 C 0.4651(5) 0.3995(8) 0.2873(4) 0.149(5) Uani 1 1 d D U . . .
H42A H 0.4289 0.4101 0.2714 0.223 Uiso 1 1 calc R . . . .
H42B H 0.4792 0.4478 0.3030 0.223 Uiso 1 1 calc R . . . .
H42C H 0.4884 0.3842 0.2665 0.223 Uiso 1 1 calc R . . . .
C37 C 0.3390(5) 0.4467(8) 0.1510(5) 0.129(5) Uani 1 1 d . U . . .
H37A H 0.3552 0.4372 0.1815 0.194 Uiso 1 1 calc R . . . .
H37B H 0.3624 0.4250 0.1318 0.194 Uiso 1 1 calc R . . . .
H37C H 0.3344 0.5045 0.1460 0.194 Uiso 1 1 calc R . . . .
C83 C 0.3415(5) -0.3514(7) 0.2891(4) 0.124(4) Uani 1 1 d D U . . .
C92 C 0.1051(6) -0.3184(9) 0.3971(5) 0.130(4) Uani 1 1 d . U . . .
H92A H 0.0846 -0.3500 0.4151 0.194 Uiso 1 1 calc R . . . .
H92B H 0.1227 -0.2737 0.4143 0.194 Uiso 1 1 calc R . . . .
H92C H 0.0809 -0.2975 0.3716 0.194 Uiso 1 1 calc R . . . .
C118 C 0.0513(6) -0.1395(9) 0.0381(4) 0.115(4) Uani 1 1 d . U . . .
C99 C 0.0367(4) -0.4106(6) 0.1726(5) 0.118(4) Uani 1 1 d . U . . .
H99A H 0.0243 -0.3661 0.1528 0.177 Uiso 1 1 calc R . . . .
H99B H 0.0173 -0.4595 0.1622 0.177 Uiso 1 1 calc R . . . .
H99C H 0.0302 -0.3978 0.2020 0.177 Uiso 1 1 calc R . . . .
C49 C 0.1907(6) 0.3479(10) 0.2814(5) 0.143(5) Uani 1 1 d . U . . .
H49A H 0.2100 0.3673 0.2587 0.215 Uiso 1 1 calc R . . . .
H49B H 0.1691 0.3010 0.2706 0.215 Uiso 1 1 calc R . . . .
H49C H 0.1673 0.3903 0.2891 0.215 Uiso 1 1 calc R . . . .
C36 C 0.2513(6) 0.4550(7) 0.1681(5) 0.119(4) Uani 1 1 d . U . . .
H36A H 0.2151 0.4322 0.1637 0.179 Uiso 1 1 calc R . . . .
H36B H 0.2669 0.4526 0.1992 0.179 Uiso 1 1 calc R . . . .
H36C H 0.2495 0.5109 0.1584 0.179 Uiso 1 1 calc R . . . .
C14 C 0.2590(6) 0.0648(10) -0.0105(4) 0.130(4) Uani 1 1 d . U . . .
H14A H 0.2949 0.0730 0.0063 0.194 Uiso 1 1 calc R . . . .
H14B H 0.2475 0.0096 -0.0067 0.194 Uiso 1 1 calc R . . . .
H14C H 0.2596 0.0748 -0.0415 0.194 Uiso 1 1 calc R . . . .
C111 C 0.2740(6) -0.2288(8) 0.0952(5) 0.122(4) Uani 1 1 d . U . . .
C121 C 0.0517(6) -0.0821(9) 0.0028(4) 0.135(5) Uani 1 1 d . U . . .
H12A H 0.0868 -0.0828 -0.0063 0.203 Uiso 1 1 calc R . . . .
H12B H 0.0239 -0.0966 -0.0219 0.203 Uiso 1 1 calc R . . . .
H12C H 0.0445 -0.0282 0.0130 0.203 Uiso 1 1 calc R . . . .
C23 C 0.0907(5) 0.2684(9) 0.1536(5) 0.129(4) Uani 1 1 d . U . . .
H23A H 0.1088 0.2669 0.1841 0.193 Uiso 1 1 calc R . . . .
H23B H 0.1131 0.2973 0.1360 0.193 Uiso 1 1 calc R . . . .
H23C H 0.0562 0.2960 0.1518 0.193 Uiso 1 1 calc R . . . .
C10T C 0.3663(5) -0.0845(11) 0.2208(5) 0.159(6) Uani 1 1 d D U . . .
H10M H 0.3767 -0.1313 0.2051 0.238 Uiso 0.636(10) 1 calc R . P B 1
H10N H 0.3720 -0.0356 0.2047 0.238 Uiso 0.636(10) 1 calc R . P B 1
H10O H 0.3882 -0.0824 0.2500 0.238 Uiso 0.636(10) 1 calc R . P B 1
H10P H 0.4048 -0.0783 0.2312 0.238 Uiso 0.364(10) 1 calc R . P B 2
H10Q H 0.3568 -0.1415 0.2209 0.238 Uiso 0.364(10) 1 calc R . P B 2
H10R H 0.3572 -0.0634 0.1910 0.238 Uiso 0.364(10) 1 calc R . P B 2
C93 C 0.1166(6) -0.4357(9) 0.3517(5) 0.147(5) Uani 1 1 d . U . . .
H93A H 0.0978 -0.4715 0.3690 0.220 Uiso 1 1 calc R . . . .
H93B H 0.0906 -0.4092 0.3293 0.220 Uiso 1 1 calc R . . . .
H93C H 0.1417 -0.4670 0.3377 0.220 Uiso 1 1 calc R . . . .
C44 C 0.5024(5) 0.3019(9) 0.3455(6) 0.179(6) Uani 1 1 d D U . . .
H44A H 0.4875 0.2595 0.3617 0.268 Uiso 1 1 calc R . . . .
H44B H 0.5289 0.2788 0.3295 0.268 Uiso 1 1 calc R . . . .
H44C H 0.5197 0.3425 0.3660 0.268 Uiso 1 1 calc R . . . .
C120 C 0.0004(7) -0.1377(14) 0.0509(6) 0.183(6) Uani 1 1 d . U . . .
H12D H -0.0004 -0.1761 0.0746 0.274 Uiso 1 1 calc R . . . .
H12E H -0.0066 -0.0836 0.0609 0.274 Uiso 1 1 calc R . . . .
H12F H -0.0272 -0.1520 0.0259 0.274 Uiso 1 1 calc R . . . .
C79 C 0.1342(5) -0.0298(11) 0.4142(5) 0.145(5) Uani 1 1 d . U . . .
H79A H 0.1293 -0.0069 0.3848 0.217 Uiso 1 1 calc R . . . .
H79B H 0.1265 -0.0873 0.4123 0.217 Uiso 1 1 calc R . . . .
H79C H 0.1098 -0.0035 0.4310 0.217 Uiso 1 1 calc R . . . .
C84 C 0.3876(5) -0.2962(9) 0.2883(6) 0.160(6) Uani 1 1 d D U . . .
H84A H 0.3937 -0.2641 0.3151 0.241 Uiso 1 1 calc R . . . .
H84B H 0.4198 -0.3276 0.2864 0.241 Uiso 1 1 calc R . . . .
H84C H 0.3796 -0.2606 0.2630 0.241 Uiso 1 1 calc R . . . .
C113 C 0.2456(6) -0.2388(11) 0.0437(5) 0.175(6) Uani 1 1 d D U . . .
H11G H 0.2426 -0.1862 0.0295 0.262 Uiso 1 1 calc R . . . .
H11H H 0.2675 -0.2743 0.0287 0.262 Uiso 1 1 calc R . . . .
H11I H 0.2098 -0.2620 0.0422 0.262 Uiso 1 1 calc R . . . .
C78 C 0.1994(7) -0.0500(13) 0.4798(5) 0.174(6) Uani 1 1 d . U . . .
H78A H 0.1960 -0.1085 0.4783 0.260 Uiso 1 1 calc R . . . .
H78B H 0.2356 -0.0357 0.4943 0.260 Uiso 1 1 calc R . . . .
H78C H 0.1731 -0.0280 0.4963 0.260 Uiso 1 1 calc R . . . .
C85 C 0.3635(6) -0.3995(9) 0.3292(5) 0.173(6) Uani 1 1 d D U . . .
H85A H 0.3724 -0.3635 0.3543 0.259 Uiso 1 1 calc R . . . .
H85B H 0.3366 -0.4384 0.3350 0.259 Uiso 1 1 calc R . . . .
H85C H 0.3958 -0.4280 0.3245 0.259 Uiso 1 1 calc R . . . .
C91 C 0.1871(6) -0.4008(12) 0.4213(6) 0.187(7) Uani 1 1 d . U . . .
H91A H 0.1685 -0.4363 0.4389 0.280 Uiso 1 1 calc R . . . .
H91B H 0.2164 -0.4301 0.4114 0.280 Uiso 1 1 calc R . . . .
H91C H 0.2017 -0.3546 0.4388 0.280 Uiso 1 1 calc R . . . .
C8T C 0.3165(5) -0.0901(18) 0.2242(9) 0.147(6) Uani 0.636(10) 1 d D U P B 1
H8TA H 0.2969 -0.0959 0.1939 0.177 Uiso 0.636(10) 1 calc R . P B 1
H8TB H 0.3129 -0.1421 0.2387 0.177 Uiso 0.636(10) 1 calc R . P B 1
C77 C 0.1953(7) 0.0699(10) 0.4390(7) 0.170(6) Uani 1 1 d . U . . .
H77A H 0.1890 0.0931 0.4096 0.254 Uiso 1 1 calc R . . . .
H77B H 0.1690 0.0914 0.4557 0.254 Uiso 1 1 calc R . . . .
H77C H 0.2315 0.0838 0.4538 0.254 Uiso 1 1 calc R . . . .
C4T C 0.1562(4) 0.0355(14) 0.2666(8) 0.185(8) Uani 0.636(10) 1 d D U P B 1
H4TA H 0.1394 0.0421 0.2357 0.222 Uiso 0.636(10) 1 calc R . P B 1
H4TB H 0.1452 -0.0184 0.2751 0.222 Uiso 0.636(10) 1 calc R . P B 1
C50 C 0.2603(7) 0.3997(10) 0.3327(8) 0.190(7) Uani 1 1 d . U . . .
H50A H 0.2873 0.3893 0.3586 0.285 Uiso 1 1 calc R . . . .
H50B H 0.2781 0.4169 0.3086 0.285 Uiso 1 1 calc R . . . .
H50C H 0.2360 0.4420 0.3391 0.285 Uiso 1 1 calc R . . . .
C86 C 0.3282(7) -0.4013(12) 0.2525(6) 0.244(9) Uani 1 1 d D U . . .
H86A H 0.2977 -0.4352 0.2560 0.366 Uiso 1 1 calc R . . . .
H86B H 0.3188 -0.3683 0.2262 0.366 Uiso 1 1 calc R . . . .
H86C H 0.3590 -0.4353 0.2496 0.366 Uiso 1 1 calc R . . . .
C112 C 0.2751(8) -0.3065(9) 0.1100(7) 0.219(8) Uani 1 1 d D U . . .
H11J H 0.2383 -0.3262 0.1084 0.329 Uiso 1 1 calc R . . . .
H11K H 0.2941 -0.3404 0.0919 0.329 Uiso 1 1 calc R . . . .
H11L H 0.2936 -0.3085 0.1404 0.329 Uiso 1 1 calc R . . . .
C43 C 0.4401(7) 0.3990(10) 0.3559(6) 0.190(6) Uani 1 1 d D U . . .
H43A H 0.4097 0.4308 0.3413 0.285 Uiso 1 1 calc R . . . .
H43B H 0.4286 0.3663 0.3788 0.285 Uiso 1 1 calc R . . . .
H43C H 0.4690 0.4349 0.3690 0.285 Uiso 1 1 calc R . . . .
O1S O 0.004(3) -0.0240(15) 0.5231(4) 0.64(7) Uiso 0.5 1 d D U P C -1
C2S C 0.0077(17) 0.0623(12) 0.5194(11) 0.57(5) Uiso 1 1 d D U . . .
H2SA H -0.0009 0.0884 0.5459 0.683 Uiso 1 1 calc R . . C .
H2SB H -0.0182 0.0816 0.4939 0.683 Uiso 1 1 calc R . . . .
C3S C 0.0652(15) 0.084(2) 0.5136(13) 0.343(19) Uiso 1 1 d D U . . .
H3SA H 0.0684 0.1419 0.5111 0.515 Uiso 1 1 calc R . . . .
H3SB H 0.0905 0.0647 0.5390 0.515 Uiso 1 1 calc R . . . .
H3SC H 0.0733 0.0579 0.4872 0.515 Uiso 1 1 calc R . . . .
Ti5 Ti 0.33837(5) -0.02986(7) 0.38600(3) 0.0448(3) Uani 0.125 1 d . U P A 2
Ti4 Ti 0.35447(4) 0.14988(7) 0.34015(3) 0.0363(3) Uani 0.125 1 d . U P A 2
Ti3 Ti 0.33048(4) 0.21864(7) 0.23629(3) 0.0399(3) Uani 0.125 1 d . U P A 2
Ti2 Ti 0.25132(4) 0.15427(7) 0.14446(3) 0.0366(3) Uani 0.125 1 d . U P A 2
Ti1 Ti 0.18432(6) -0.01518(8) 0.11350(4) 0.0606(4) Uani 0.125 1 d . U P A 2
Ti8 Ti 0.14454(5) -0.17578(7) 0.16561(4) 0.0465(3) Uani 0.125 1 d . U P A 2
Ti7 Ti 0.17922(5) -0.25407(8) 0.26598(4) 0.0515(3) Uani 0.125 1 d . U P A 2
Ti6 Ti 0.25769(5) -0.18892(7) 0.35820(4) 0.0447(3) Uani 0.125 1 d . U P A 2
O5 O 0.2955(12) -0.099(2) 0.3448(13) 0.0396(6) Uani 0.25 1 d . U P A 2
O4 O 0.3110(13) 0.0640(18) 0.3527(8) 0.0349(6) Uani 0.25 1 d . U P A 2
O3 O 0.3336(8) 0.137(2) 0.2779(10) 0.0340(5) Uani 0.25 1 d . U P A 2
O2 O 0.2664(13) 0.1729(16) 0.2065(12) 0.0327(5) Uani 0.25 1 d . U P A 2
O1 O 0.2384(13) 0.0378(19) 0.1419(7) 0.0376(6) Uani 0.25 1 d . U P A 2
O8 O 0.1622(17) -0.067(3) 0.1607(13) 0.0407(5) Uani 0.25 1 d . U P A 2
O7 O 0.194(3) -0.187(3) 0.2203(18) 0.0404(5) Uani 0.25 1 d . U P A 2
O6 O 0.2045(13) -0.174(2) 0.3076(12) 0.0378(6) Uani 0.25 1 d . U P A 2
C5T C 0.1795(5) 0.0689(19) 0.2886(8) 0.185(8) Uani 0.364(10) 1 d D U P B 2
H5TA H 0.1912 0.0476 0.3184 0.222 Uiso 0.364(10) 1 calc R . P B 2
H5TB H 0.1958 0.1229 0.2887 0.222 Uiso 0.364(10) 1 calc R . P B 2
N2T N 0.2568(5) 0.0211(8) 0.2537(9) 0.139(5) Uani 0.364(10) 1 d D U P B 2
H2TA H 0.2550 0.0557 0.2309 0.167 Uiso 0.364(10) 1 calc R . P B 2
H2TB H 0.2782 0.0457 0.2764 0.167 Uiso 0.364(10) 1 calc R . P B 2
C9T C 0.3401(4) -0.046(2) 0.2461(8) 0.147(6) Uani 0.364(10) 1 d D U P B 2
H9TA H 0.3533 0.0102 0.2462 0.177 Uiso 0.364(10) 1 calc R . P B 2
H9TB H 0.3529 -0.0669 0.2757 0.177 Uiso 0.364(10) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr4 F3 1.905(8) . ?
Cr4 F4 1.915(9) . ?
Cr4 O59 1.983(4) . ?
Cr4 O39 1.968(5) . ?
Cr4 O52 1.970(5) . ?
Cr4 O46 1.970(5) . ?
Cr2 F2 1.899(10) . ?
Cr2 F1 1.885(8) . ?
Cr2 O11 1.969(5) . ?
Cr2 O31 1.960(5) . ?
Cr2 O24 1.959(5) . ?
Cr2 O18 1.951(5) . ?
Cr3 F2 1.904(9) . ?
Cr3 F3 1.909(8) . ?
Cr3 O25 1.973(5) . ?
Cr3 O45 1.980(5) . ?
Cr3 O32 1.971(5) . ?
Cr3 O38 1.979(5) . ?
Cr6 F6 1.903(10) . ?
Cr6 F5 1.910(11) . ?
Cr6 O80 1.955(5) . ?
Cr6 O74 1.970(6) . ?
Cr6 O87 1.974(5) . ?
Cr6 O67 1.976(5) . ?
Cr5 F4 1.909(8) . ?
Cr5 F5 1.902(10) . ?
Cr5 O60 1.967(5) . ?
Cr5 O53 1.970(5) . ?
Cr5 O66 1.975(5) . ?
Cr5 O73 1.969(5) . ?
Cr8 F7 1.883(15) . ?
Cr8 F8 1.904(15) . ?
Cr8 O102 1.965(6) . ?
Cr8 O115 1.951(5) . ?
Cr8 O108 1.958(6) . ?
Cr8 O95 1.981(6) . ?
Cr7 F7 1.903(17) . ?
Cr7 F6 1.923(11) . ?
Cr7 O94 1.968(6) . ?
Cr7 O81 1.953(6) . ?
Cr7 O101 1.955(6) . ?
Cr7 O88 1.972(6) . ?
Cr1 F1 1.928(7) . ?
Cr1 F8 1.929(13) . ?
Cr1 O17 1.964(7) . ?
Cr1 O116 1.962(6) . ?
Cr1 O10 1.992(6) . ?
Cr1 O109 1.981(7) . ?
O25 C26 1.255(8) . ?
O25 Ti3 1.973(5) . ?
O11 C12 1.207(9) . ?
O11 Ti2 1.969(5) . ?
O59 C61 1.259(8) . ?
O59 Ti4 1.983(4) . ?
O39 C40 1.247(8) . ?
O39 Ti4 1.968(5) . ?
O45 C47 1.254(8) . ?
O45 Ti3 1.980(5) . ?
O31 C33 1.233(8) . ?
O31 Ti2 1.960(5) . ?
O52 C54 1.259(8) . ?
O52 Ti4 1.970(5) . ?
O46 C47 1.248(8) . ?
O46 Ti4 1.970(5) . ?
O32 C33 1.256(8) . ?
O32 Ti3 1.971(5) . ?
O60 C61 1.251(9) . ?
O60 Ti5 1.967(5) . ?
O24 C26 1.239(8) . ?
O24 Ti2 1.959(5) . ?
O53 C54 1.247(8) . ?
O53 Ti5 1.970(5) . ?
O18 C19 1.230(8) . ?
O18 Ti2 1.951(5) . ?
O38 C40 1.247(8) . ?
O38 Ti3 1.979(5) . ?
O102 C103 1.243(9) . ?
O102 Ti8 1.965(6) . ?
O66 C68 1.255(9) . ?
O66 Ti5 1.975(5) . ?
O94 C96 1.241(9) . ?
O94 Ti7 1.968(6) . ?
O80 C82 1.206(9) . ?
O80 Ti6 1.955(6) . ?
C33 C34 1.522(10) . ?
O115 C117 1.271(10) . ?
O115 Ti8 1.951(5) . ?
O108 C110 1.256(10) . ?
O108 Ti8 1.958(6) . ?
C61 C62 1.524(10) . ?
O17 C19 1.276(10) . ?
O17 Ti1 1.964(7) . ?
C26 C27 1.521(10) . ?
O74 C75 1.230(9) . ?
O74 Ti6 1.970(6) . ?
O73 C75 1.263(9) . ?
O73 Ti5 1.969(5) . ?
O81 C82 1.288(6) . ?
O81 Ti7 1.953(6) . ?
O87 C89 1.220(9) . ?
O87 Ti6 1.974(5) . ?
O116 C117 1.222(10) . ?
O116 Ti1 1.962(6) . ?
O101 C103 1.234(9) . ?
O101 Ti7 1.955(6) . ?
O67 C68 1.224(9) . ?
O67 Ti6 1.976(5) . ?
C47 C48 1.536(10) . ?
C55 C54 1.505(10) . ?
C55 C57 1.526(12) . ?
C55 C56 1.538(12) . ?
C55 C58 1.510(12) . ?
O95 C96 1.232(9) . ?
O95 Ti8 1.981(6) . ?
O10 C12 1.232(10) . ?
O10 Ti1 1.992(6) . ?
O109 C110 1.224(10) . ?
O109 Ti1 1.981(7) . ?
C19 C20 1.535(12) . ?
C103 C104 1.526(11) . ?
O88 C89 1.239(10) . ?
O88 Ti7 1.972(6) . ?
C96 C97 1.507(11) . ?
C27 C30 1.521(12) . ?
C27 C29 1.490(13) . ?
C27 C28 1.522(13) . ?
C75 C76 1.516(12) . ?
C110 C111 1.555(15) . ?
C40 C41 1.524(10) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T H3TC 0.9900 . ?
C3T H3TD 0.9900 . ?
C3T N1T 1.383(8) . ?
C3T C4T 1.288(6) . ?
C3T C5T 1.288(6) . ?
C3T N2T 1.383(8) . ?
C68 C69 1.546(11) . ?
C12 C13 1.535(11) . ?
C69 C72 1.513(13) . ?
C69 C71 1.516(13) . ?
C69 C70 1.508(13) . ?
C89 C90 1.504(11) . ?
C48 C51 1.471(16) . ?
C48 C49 1.462(15) . ?
C48 C50 1.484(19) . ?
C97 C98 1.506(13) . ?
C97 C100 1.560(15) . ?
C97 C99 1.547(14) . ?
C34 C35 1.488(14) . ?
C34 C37 1.476(14) . ?
C34 C36 1.536(15) . ?
C13 C15 1.518(17) . ?
C13 C16 1.545(16) . ?
C13 C14 1.486(19) . ?
C117 C118 1.530(12) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T H7TC 0.9900 . ?
C7T H7TD 0.9900 . ?
C7T N1T 1.383(8) . ?
C7T C8T 1.29(2) . ?
C7T N2T 1.383(8) . ?
C7T C9T 1.288(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C82 C83 1.517(13) . ?
C41 C42 1.424(14) . ?
C41 C44 1.331(14) . ?
C41 C43 1.767(19) . ?
C62 C65 1.588(18) . ?
C62 C64 1.437(17) . ?
C62 C63 1.507(15) . ?
C20 C22 1.520(18) . ?
C20 C21 1.497(15) . ?
C20 C23 1.517(17) . ?
C76 C79 1.473(16) . ?
C76 C78 1.448(17) . ?
C76 C77 1.461(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C6T H6TA 0.9800 . ?
C6T H6TB 0.9800 . ?
C6T H6TC 0.9800 . ?
C6T H6TD 0.9800 . ?
C6T H6TE 0.9800 . ?
C6T H6TF 0.9800 . ?
C6T C4T 1.288(6) . ?
C6T C5T 1.288(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C106 C104 1.522(15) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C114 C111 1.408(17) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C104 C105 1.567(14) . ?
C104 C107 1.528(15) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C90 C92 1.540(17) . ?
C90 C93 1.544(18) . ?
C90 C91 1.518(17) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
N1T H1TA 0.9100 . ?
N1T H1TB 0.9100 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C119 C118 1.53(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C83 C84 1.493(12) . ?
C83 C85 1.507(12) . ?
C83 C86 1.406(12) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C118 C121 1.458(17) . ?
C118 C120 1.41(2) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C111 C113 1.65(2) . ?
C111 C112 1.375(19) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C10T H10M 0.9800 . ?
C10T H10N 0.9800 . ?
C10T H10O 0.9800 . ?
C10T H10P 0.9800 . ?
C10T H10Q 0.9800 . ?
C10T H10R 0.9800 . ?
C10T C8T 1.288(6) . ?
C10T C9T 1.288(6) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O1S C2S 1.450(2) . ?
C2S O1S 1.450(2) 3_556 ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.540(19) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
Ti5 Ti4 3.3749(16) . ?
Ti5 Ti6 3.3708(16) . ?
Ti5 O5 1.91(4) . ?
Ti5 O4 1.94(3) . ?
Ti4 Ti3 3.3833(14) . ?
Ti4 O4 1.89(3) . ?
Ti4 O3 1.93(3) . ?
Ti3 Ti2 3.3722(14) . ?
Ti3 O3 1.87(3) . ?
Ti3 O2 1.89(3) . ?
Ti2 Ti1 3.3528(16) . ?
Ti2 O2 1.93(4) . ?
Ti2 O1 1.97(3) . ?
Ti1 Ti8 3.3733(17) . ?
Ti1 O1 1.74(3) . ?
Ti1 O8 1.87(5) . ?
Ti8 Ti7 3.3593(16) . ?
Ti8 O8 1.89(5) . ?
Ti8 O7 1.94(6) . ?
Ti7 Ti6 3.3773(16) . ?
Ti7 O7 1.90(6) . ?
Ti7 O6 1.90(4) . ?
Ti6 O5 1.87(4) . ?
Ti6 O6 1.91(4) . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
N2T H2TA 0.9100 . ?
N2T H2TB 0.9100 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?

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
F3 Cr4 F4 90.4(3) . . ?
F3 Cr4 O59 177.5(3) . . ?
F3 Cr4 O39 91.1(3) . . ?
F3 Cr4 O52 88.7(2) . . ?
F3 Cr4 O46 92.4(2) . . ?
F4 Cr4 O59 91.8(2) . . ?
F4 Cr4 O39 177.3(3) . . ?
F4 Cr4 O52 91.1(3) . . ?
F4 Cr4 O46 91.2(3) . . ?
O39 Cr4 O59 86.6(2) . . ?
O39 Cr4 O52 86.7(2) . . ?
O39 Cr4 O46 90.9(2) . . ?
O52 Cr4 O59 90.2(2) . . ?
O52 Cr4 O46 177.4(2) . . ?
O46 Cr4 O59 88.6(2) . . ?
F2 Cr2 O11 177.3(3) . . ?
F2 Cr2 O31 92.3(3) . . ?
F2 Cr2 O24 91.0(3) . . ?
F2 Cr2 O18 91.1(3) . . ?
F1 Cr2 F2 88.4(3) . . ?
F1 Cr2 O11 93.8(2) . . ?
F1 Cr2 O31 178.5(3) . . ?
F1 Cr2 O24 91.2(3) . . ?
F1 Cr2 O18 91.4(3) . . ?
O31 Cr2 O11 85.6(2) . . ?
O24 Cr2 O11 87.3(2) . . ?
O24 Cr2 O31 90.1(2) . . ?
O18 Cr2 O11 90.4(2) . . ?
O18 Cr2 O31 87.2(2) . . ?
O18 Cr2 O24 176.6(2) . . ?
F2 Cr3 F3 90.3(3) . . ?
F2 Cr3 O25 90.5(3) . . ?
F2 Cr3 O45 91.9(3) . . ?
F2 Cr3 O32 93.1(3) . . ?
F2 Cr3 O38 177.2(3) . . ?
F3 Cr3 O25 90.6(3) . . ?
F3 Cr3 O45 92.5(3) . . ?
F3 Cr3 O32 176.6(3) . . ?
F3 Cr3 O38 89.3(3) . . ?
O25 Cr3 O45 176.0(2) . . ?
O25 Cr3 O38 86.7(2) . . ?
O32 Cr3 O25 89.4(2) . . ?
O32 Cr3 O45 87.3(2) . . ?
O32 Cr3 O38 87.2(2) . . ?
O38 Cr3 O45 90.9(2) . . ?
F6 Cr6 F5 89.8(4) . . ?
F6 Cr6 O80 90.3(4) . . ?
F6 Cr6 O74 91.2(4) . . ?
F6 Cr6 O87 92.6(3) . . ?
F6 Cr6 O67 177.2(4) . . ?
F5 Cr6 O80 88.5(3) . . ?
F5 Cr6 O74 91.8(3) . . ?
F5 Cr6 O87 177.5(3) . . ?
F5 Cr6 O67 91.4(3) . . ?
O80 Cr6 O74 178.4(2) . . ?
O80 Cr6 O87 91.8(3) . . ?
O80 Cr6 O67 87.2(2) . . ?
O74 Cr6 O87 87.8(3) . . ?
O74 Cr6 O67 91.2(3) . . ?
O87 Cr6 O67 86.2(2) . . ?
F4 Cr5 O60 93.5(3) . . ?
F4 Cr5 O53 89.7(3) . . ?
F4 Cr5 O66 176.5(3) . . ?
F4 Cr5 O73 91.4(3) . . ?
F5 Cr5 F4 89.4(4) . . ?
F5 Cr5 O60 176.9(3) . . ?
F5 Cr5 O53 90.1(3) . . ?
F5 Cr5 O66 90.5(3) . . ?
F5 Cr5 O73 92.8(3) . . ?
O60 Cr5 O53 90.8(2) . . ?
O60 Cr5 O66 86.6(2) . . ?
O60 Cr5 O73 86.3(2) . . ?
O53 Cr5 O66 86.8(2) . . ?
O73 Cr5 O53 177.0(2) . . ?
O73 Cr5 O66 92.1(2) . . ?
F7 Cr8 F8 90.2(5) . . ?
F7 Cr8 O102 91.7(5) . . ?
F7 Cr8 O115 176.9(5) . . ?
F7 Cr8 O108 90.4(5) . . ?
F7 Cr8 O95 92.0(4) . . ?
F8 Cr8 O102 90.9(5) . . ?
F8 Cr8 O115 92.8(3) . . ?
F8 Cr8 O108 92.2(5) . . ?
F8 Cr8 O95 177.8(3) . . ?
O102 Cr8 O95 89.1(3) . . ?
O115 Cr8 O102 87.7(3) . . ?
O115 Cr8 O108 90.0(3) . . ?
O115 Cr8 O95 85.0(2) . . ?
O108 Cr8 O102 176.2(3) . . ?
O108 Cr8 O95 87.7(3) . . ?
F7 Cr7 F6 89.3(4) . . ?
F7 Cr7 O94 91.7(4) . . ?
F7 Cr7 O81 89.3(5) . . ?
F7 Cr7 O101 91.8(5) . . ?
F7 Cr7 O88 177.8(4) . . ?
F6 Cr7 O94 178.4(4) . . ?
F6 Cr7 O81 90.9(3) . . ?
F6 Cr7 O101 91.8(3) . . ?
F6 Cr7 O88 93.0(3) . . ?
O94 Cr7 O88 86.0(3) . . ?
O81 Cr7 O94 87.8(3) . . ?
O81 Cr7 O101 177.1(3) . . ?
O81 Cr7 O88 90.7(3) . . ?
O101 Cr7 O94 89.4(3) . . ?
O101 Cr7 O88 88.1(3) . . ?
F1 Cr1 F8 89.1(4) . . ?
F1 Cr1 O17 90.9(3) . . ?
F1 Cr1 O116 177.6(3) . . ?
F1 Cr1 O10 91.8(3) . . ?
F1 Cr1 O109 91.3(3) . . ?
F8 Cr1 O17 91.3(5) . . ?
F8 Cr1 O116 93.2(4) . . ?
F8 Cr1 O10 177.6(5) . . ?
F8 Cr1 O109 90.2(5) . . ?
O17 Cr1 O10 91.0(3) . . ?
O17 Cr1 O109 177.3(3) . . ?
O116 Cr1 O17 88.1(3) . . ?
O116 Cr1 O10 85.9(3) . . ?
O116 Cr1 O109 89.6(3) . . ?
O109 Cr1 O10 87.6(3) . . ?
Cr2 F2 Cr3 124.9(5) . . ?
Cr4 F3 Cr3 125.0(5) . . ?
Cr5 F4 Cr4 123.9(4) . . ?
Cr8 F7 Cr7 125.1(9) . . ?
Cr6 F6 Cr7 124.0(6) . . ?
Cr5 F5 Cr6 124.3(6) . . ?
C26 O25 Cr3 132.5(4) . . ?
C26 O25 Ti3 132.5(4) . . ?
Cr2 F1 Cr1 123.1(4) . . ?
C12 O11 Cr2 136.0(5) . . ?
C12 O11 Ti2 136.0(5) . . ?
Cr8 F8 Cr1 123.3(6) . . ?
C61 O59 Cr4 129.5(5) . . ?
C61 O59 Ti4 129.5(5) . . ?
C40 O39 Cr4 134.4(4) . . ?
C40 O39 Ti4 134.4(4) . . ?
C47 O45 Cr3 134.6(4) . . ?
C47 O45 Ti3 134.6(4) . . ?
C33 O31 Cr2 134.3(4) . . ?
C33 O31 Ti2 134.3(4) . . ?
C54 O52 Cr4 135.6(4) . . ?
C54 O52 Ti4 135.6(4) . . ?
C47 O46 Cr4 129.5(5) . . ?
C47 O46 Ti4 129.5(5) . . ?
C33 O32 Cr3 134.9(5) . . ?
C33 O32 Ti3 134.9(5) . . ?
C61 O60 Cr5 135.1(4) . . ?
C61 O60 Ti5 135.1(4) . . ?
C26 O24 Cr2 136.5(4) . . ?
C26 O24 Ti2 136.5(4) . . ?
C54 O53 Cr5 129.4(5) . . ?
C54 O53 Ti5 129.4(5) . . ?
C19 O18 Cr2 132.8(5) . . ?
C19 O18 Ti2 132.8(5) . . ?
C40 O38 Cr3 131.0(5) . . ?
C40 O38 Ti3 131.0(5) . . ?
C103 O102 Cr8 133.2(5) . . ?
C103 O102 Ti8 133.2(5) . . ?
C68 O66 Cr5 131.4(5) . . ?
C68 O66 Ti5 131.4(5) . . ?
C96 O94 Cr7 133.9(5) . . ?
C96 O94 Ti7 133.9(5) . . ?
C82 O80 Cr6 137.0(5) . . ?
C82 O80 Ti6 137.0(5) . . ?
O31 C33 O32 124.5(6) . . ?
O31 C33 C34 118.4(6) . . ?
O32 C33 C34 117.1(6) . . ?
C117 O115 Cr8 131.0(6) . . ?
C117 O115 Ti8 131.0(6) . . ?
C110 O108 Cr8 134.8(5) . . ?
C110 O108 Ti8 134.8(5) . . ?
O59 C61 C62 117.1(7) . . ?
O60 C61 O59 125.5(6) . . ?
O60 C61 C62 117.4(7) . . ?
C19 O17 Cr1 136.1(5) . . ?
C19 O17 Ti1 136.1(5) . . ?
O25 C26 C27 118.9(6) . . ?
O24 C26 O25 124.7(6) . . ?
O24 C26 C27 116.3(6) . . ?
C75 O74 Cr6 132.1(5) . . ?
C75 O74 Ti6 132.1(5) . . ?
C75 O73 Cr5 134.9(5) . . ?
C75 O73 Ti5 134.9(5) . . ?
C82 O81 Cr7 133.6(5) . . ?
C82 O81 Ti7 133.6(5) . . ?
C89 O87 Cr6 134.8(5) . . ?
C89 O87 Ti6 134.8(5) . . ?
C117 O116 Cr1 135.7(6) . . ?
C117 O116 Ti1 135.7(6) . . ?
C103 O101 Cr7 136.3(5) . . ?
C103 O101 Ti7 136.3(5) . . ?
C68 O67 Cr6 134.2(5) . . ?
C68 O67 Ti6 134.2(5) . . ?
O45 C47 C48 116.3(7) . . ?
O46 C47 O45 127.2(6) . . ?
O46 C47 C48 116.4(7) . . ?
C54 C55 C57 106.4(7) . . ?
C54 C55 C56 109.7(7) . . ?
C54 C55 C58 111.3(7) . . ?
C57 C55 C56 109.1(8) . . ?
C58 C55 C57 110.8(8) . . ?
C58 C55 C56 109.5(8) . . ?
O52 C54 C55 116.6(6) . . ?
O53 C54 O52 125.2(7) . . ?
O53 C54 C55 118.2(7) . . ?
C96 O95 Cr8 136.5(5) . . ?
C96 O95 Ti8 136.5(5) . . ?
C12 O10 Cr1 130.6(6) . . ?
C12 O10 Ti1 130.6(6) . . ?
C110 O109 Cr1 131.0(6) . . ?
C110 O109 Ti1 131.0(6) . . ?
O18 C19 O17 123.4(7) . . ?
O18 C19 C20 118.6(8) . . ?
O17 C19 C20 117.8(7) . . ?
O102 C103 C104 118.2(7) . . ?
O101 C103 O102 124.6(7) . . ?
O101 C103 C104 117.0(7) . . ?
C89 O88 Cr7 134.3(5) . . ?
C89 O88 Ti7 134.3(5) . . ?
O94 C96 C97 117.9(7) . . ?
O95 C96 O94 123.8(7) . . ?
O95 C96 C97 118.3(7) . . ?
C26 C27 C28 109.3(7) . . ?
C30 C27 C26 110.8(7) . . ?
C30 C27 C28 107.9(8) . . ?
C29 C27 C26 106.2(7) . . ?
C29 C27 C30 111.2(9) . . ?
C29 C27 C28 111.6(9) . . ?
O74 C75 O73 125.6(7) . . ?
O74 C75 C76 118.1(8) . . ?
O73 C75 C76 116.2(8) . . ?
O108 C110 C111 117.0(9) . . ?
O109 C110 O108 126.4(8) . . ?
O109 C110 C111 116.6(9) . . ?
O39 C40 C41 116.9(6) . . ?
O38 C40 O39 126.0(6) . . ?
O38 C40 C41 117.0(7) . . ?
H3TA C3T H3TB 105.3 . . ?
H3TC C3T H3TD 104.6 . . ?
N1T C3T H3TA 103.6 . . ?
N1T C3T H3TB 103.6 . . ?
C4T C3T H3TA 103.6 . . ?
C4T C3T H3TB 103.6 . . ?
C4T C3T N1T 134.4(11) . . ?
C5T C3T H3TC 101.6 . . ?
C5T C3T H3TD 101.6 . . ?
C5T C3T N2T 141.5(13) . . ?
N2T C3T H3TC 101.6 . . ?
N2T C3T H3TD 101.6 . . ?
O66 C68 C69 115.1(7) . . ?
O67 C68 O66 125.8(7) . . ?
O67 C68 C69 119.1(7) . . ?
O11 C12 O10 125.9(7) . . ?
O11 C12 C13 118.7(8) . . ?
O10 C12 C13 115.1(8) . . ?
C72 C69 C68 109.7(7) . . ?
C72 C69 C71 110.0(8) . . ?
C71 C69 C68 108.9(8) . . ?
C70 C69 C68 107.4(7) . . ?
C70 C69 C72 110.4(9) . . ?
C70 C69 C71 110.3(8) . . ?
O87 C89 O88 125.4(7) . . ?
O87 C89 C90 116.7(8) . . ?
O88 C89 C90 117.8(8) . . ?
C51 C48 C47 113.5(9) . . ?
C51 C48 C50 112.1(12) . . ?
C49 C48 C47 110.3(8) . . ?
C49 C48 C51 111.4(11) . . ?
C49 C48 C50 104.6(13) . . ?
C50 C48 C47 104.3(9) . . ?
C96 C97 C100 108.5(8) . . ?
C96 C97 C99 105.7(8) . . ?
C98 C97 C96 111.5(8) . . ?
C98 C97 C100 110.7(9) . . ?
C98 C97 C99 110.3(9) . . ?
C99 C97 C100 110.1(10) . . ?
C33 C34 C36 107.2(7) . . ?
C35 C34 C33 112.0(7) . . ?
C35 C34 C36 100.7(10) . . ?
C37 C34 C33 111.6(7) . . ?
C37 C34 C35 119.6(9) . . ?
C37 C34 C36 104.1(10) . . ?
C12 C13 C16 108.0(8) . . ?
C15 C13 C12 108.1(10) . . ?
C15 C13 C16 109.0(12) . . ?
C14 C13 C12 109.0(10) . . ?
C14 C13 C15 107.8(10) . . ?
C14 C13 C16 114.7(13) . . ?
O115 C117 C118 117.2(9) . . ?
O116 C117 O115 125.6(7) . . ?
O116 C117 C118 116.9(9) . . ?
H7TA C7T H7TB 105.0 . . ?
H7TC C7T H7TD 105.6 . . ?
N1T C7T H7TA 102.7 . . ?
N1T C7T H7TB 102.7 . . ?
C8T C7T H7TA 102.7 . . ?
C8T C7T H7TB 102.7 . . ?
C8T C7T N1T 137.7(12) . . ?
N2T C7T H7TC 104.4 . . ?
N2T C7T H7TD 104.4 . . ?
C9T C7T H7TC 104.4 . . ?
C9T C7T H7TD 104.4 . . ?
C9T C7T N2T 131.3(15) . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O80 C82 O81 124.2(7) . . ?
O80 C82 C83 114.7(7) . . ?
O81 C82 C83 121.0(8) . . ?
C40 C41 C43 99.7(9) . . ?
C42 C41 C40 113.5(8) . . ?
C42 C41 C43 93.2(10) . . ?
C44 C41 C40 112.9(9) . . ?
C44 C41 C42 130.1(10) . . ?
C44 C41 C43 96.2(10) . . ?
C61 C62 C65 105.7(9) . . ?
C64 C62 C61 109.5(9) . . ?
C64 C62 C65 98.5(11) . . ?
C64 C62 C63 119.2(12) . . ?
C63 C62 C61 112.2(7) . . ?
C63 C62 C65 110.1(10) . . ?
C22 C20 C19 107.6(10) . . ?
C21 C20 C19 106.1(9) . . ?
C21 C20 C22 115.3(11) . . ?
C21 C20 C23 107.0(11) . . ?
C23 C20 C19 111.0(8) . . ?
C23 C20 C22 109.8(12) . . ?
C79 C76 C75 112.4(9) . . ?
C78 C76 C75 108.5(10) . . ?
C78 C76 C79 111.7(13) . . ?
C78 C76 C77 108.5(14) . . ?
C77 C76 C75 111.7(11) . . ?
C77 C76 C79 104.0(13) . . ?
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 . . ?
H6TA C6T H6TB 109.5 . . ?
H6TA C6T H6TC 109.5 . . ?
H6TB C6T H6TC 109.5 . . ?
H6TD C6T H6TE 109.5 . . ?
H6TD C6T H6TF 109.5 . . ?
H6TE C6T H6TF 109.5 . . ?
C4T C6T H6TA 109.5 . . ?
C4T C6T H6TB 109.5 . . ?
C4T C6T H6TC 109.5 . . ?
C5T C6T H6TD 109.5 . . ?
C5T C6T H6TE 109.5 . . ?
C5T C6T H6TF 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C104 C106 H10A 109.5 . . ?
C104 C106 H10B 109.5 . . ?
C104 C106 H10C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C111 C114 H11A 109.5 . . ?
C111 C114 H11B 109.5 . . ?
C111 C114 H11C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 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 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C103 C104 C105 110.2(8) . . ?
C103 C104 C107 111.5(8) . . ?
C106 C104 C103 106.7(8) . . ?
C106 C104 C105 107.4(9) . . ?
C106 C104 C107 111.0(9) . . ?
C107 C104 C105 110.1(9) . . ?
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 . . ?
C89 C90 C92 104.7(8) . . ?
C89 C90 C93 108.8(10) . . ?
C89 C90 C91 109.2(9) . . ?
C92 C90 C93 105.9(11) . . ?
C91 C90 C92 109.5(13) . . ?
C91 C90 C93 118.0(12) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C104 C105 H10D 109.5 . . ?
C104 C105 H10E 109.5 . . ?
C104 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C3T N1T C7T 136.2(9) . . ?
C3T N1T H1TA 103.1 . . ?
C3T N1T H1TB 103.1 . . ?
C7T N1T H1TA 103.1 . . ?
C7T N1T H1TB 103.1 . . ?
H1TA N1T H1TB 105.1 . . ?
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 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C118 C119 H11D 109.5 . . ?
C118 C119 H11E 109.5 . . ?
C118 C119 H11F 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C97 C100 H10G 109.5 . . ?
C97 C100 H10H 109.5 . . ?
C97 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C104 C107 H10J 109.5 . . ?
C104 C107 H10K 109.5 . . ?
C104 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
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 . . ?
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 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C84 C83 C82 109.3(9) . . ?
C84 C83 C85 99.4(10) . . ?
C85 C83 C82 110.8(10) . . ?
C86 C83 C82 110.4(11) . . ?
C86 C83 C84 115.5(12) . . ?
C86 C83 C85 111.1(11) . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C119 C118 C117 106.8(11) . . ?
C121 C118 C117 113.0(10) . . ?
C121 C118 C119 109.3(13) . . ?
C120 C118 C117 107.7(12) . . ?
C120 C118 C119 111.3(14) . . ?
C120 C118 C121 108.7(15) . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
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 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C110 C111 C113 100.0(11) . . ?
C114 C111 C110 114.0(10) . . ?
C114 C111 C113 106.5(12) . . ?
C112 C111 C110 113.6(13) . . ?
C112 C111 C114 117.7(15) . . ?
C112 C111 C113 102.2(11) . . ?
C118 C121 H12A 109.5 . . ?
C118 C121 H12B 109.5 . . ?
C118 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H10M C10T H10N 109.5 . . ?
H10M C10T H10O 109.5 . . ?
H10N C10T H10O 109.5 . . ?
H10P C10T H10Q 109.5 . . ?
H10P C10T H10R 109.5 . . ?
H10Q C10T H10R 109.5 . . ?
C8T C10T H10M 109.5 . . ?
C8T C10T H10N 109.5 . . ?
C8T C10T H10O 109.5 . . ?
C9T C10T H10P 109.5 . . ?
C9T C10T H10Q 109.5 . . ?
C9T C10T H10R 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
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 . . ?
C118 C120 H12D 109.5 . . ?
C118 C120 H12E 109.5 . . ?
C118 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 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 . . ?
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 . . ?
C111 C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
C111 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 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 . . ?
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 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C7T C8T C10T 127(2) . . ?
C7T C8T H8TA 105.5 . . ?
C7T C8T H8TB 105.5 . . ?
C10T C8T H8TA 105.5 . . ?
C10T C8T H8TB 105.5 . . ?
H8TA C8T H8TB 106.1 . . ?
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 . . ?
C3T C4T H4TA 103.7 . . ?
C3T C4T H4TB 103.7 . . ?
C6T C4T C3T 134.2(12) . . ?
C6T C4T H4TA 103.7 . . ?
C6T C4T H4TB 103.7 . . ?
H4TA C4T H4TB 105.3 . . ?
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 . . ?
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 . . ?
C111 C112 H11J 109.5 . . ?
C111 C112 H11K 109.5 . . ?
C111 C112 H11L 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 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 . . ?
O1S C2S O1S 68.2(2) . 3_556 ?
O1S C2S H2SA 156.3 3_556 . ?
O1S C2S H2SA 110.0 . . ?
O1S C2S H2SB 54.3 3_556 . ?
O1S C2S H2SB 110.0 . . ?
O1S C2S C3S 108.6(17) . . ?
O1S C2S C3S 92(4) 3_556 . ?
H2SA C2S H2SB 108.3 . . ?
C3S C2S H2SA 110.0 . . ?
C3S C2S H2SB 110.0 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O60 Ti5 O53 90.8(2) . . ?
O60 Ti5 O66 86.6(2) . . ?
O60 Ti5 O73 86.3(2) . . ?
O60 Ti5 Ti4 70.80(15) . . ?
O60 Ti5 Ti6 149.48(16) . . ?
O53 Ti5 O66 86.8(2) . . ?
O53 Ti5 Ti4 74.16(15) . . ?
O53 Ti5 Ti6 110.71(16) . . ?
O66 Ti5 Ti4 149.84(16) . . ?
O66 Ti5 Ti6 73.76(16) . . ?
O73 Ti5 O53 177.0(2) . . ?
O73 Ti5 O66 92.1(2) . . ?
O73 Ti5 Ti4 105.69(16) . . ?
O73 Ti5 Ti6 71.60(16) . . ?
Ti6 Ti5 Ti4 134.66(4) . . ?
O5 Ti5 O60 173.0(9) . . ?
O5 Ti5 O53 96.1(10) . . ?
O5 Ti5 O66 94.7(11) . . ?
O5 Ti5 O73 86.7(10) . . ?
O5 Ti5 Ti4 110.2(12) . . ?
O5 Ti5 Ti6 26.7(12) . . ?
O5 Ti5 O4 90.9(13) . . ?
O4 Ti5 O60 87.5(8) . . ?
O4 Ti5 O53 95.6(9) . . ?
O4 Ti5 O66 173.7(7) . . ?
O4 Ti5 O73 85.3(9) . . ?
O4 Ti5 Ti4 27.7(10) . . ?
O4 Ti5 Ti6 110.7(9) . . ?
O59 Ti4 Ti5 73.95(15) . . ?
O59 Ti4 Ti3 151.36(15) . . ?
O39 Ti4 O59 86.6(2) . . ?
O39 Ti4 O52 86.7(2) . . ?
O39 Ti4 O46 90.9(2) . . ?
O39 Ti4 Ti5 149.30(14) . . ?
O39 Ti4 Ti3 71.06(13) . . ?
O52 Ti4 O59 90.2(2) . . ?
O52 Ti4 O46 177.4(2) . . ?
O52 Ti4 Ti5 70.22(14) . . ?
O52 Ti4 Ti3 105.64(14) . . ?
O46 Ti4 O59 88.6(2) . . ?
O46 Ti4 Ti5 111.60(15) . . ?
O46 Ti4 Ti3 74.56(14) . . ?
Ti5 Ti4 Ti3 133.60(4) . . ?
O4 Ti4 O59 85.0(7) . . ?
O4 Ti4 O39 171.1(7) . . ?
O4 Ti4 O52 96.1(9) . . ?
O4 Ti4 O46 86.1(9) . . ?
O4 Ti4 Ti5 28.5(9) . . ?
O4 Ti4 Ti3 116.0(8) . . ?
O4 Ti4 O3 93.2(11) . . ?
O3 Ti4 O59 173.4(7) . . ?
O3 Ti4 O39 94.9(9) . . ?
O3 Ti4 O52 96.4(7) . . ?
O3 Ti4 O46 84.9(7) . . ?
O3 Ti4 Ti5 107.2(10) . . ?
O3 Ti4 Ti3 26.5(10) . . ?
O25 Ti3 O45 176.0(2) . . ?
O25 Ti3 O38 86.7(2) . . ?
O25 Ti3 Ti4 111.42(14) . . ?
O25 Ti3 Ti2 73.49(13) . . ?
O45 Ti3 Ti4 70.83(13) . . ?
O45 Ti3 Ti2 107.52(14) . . ?
O32 Ti3 O25 89.4(2) . . ?
O32 Ti3 O45 87.3(2) . . ?
O32 Ti3 O38 87.2(2) . . ?
O32 Ti3 Ti4 150.24(15) . . ?
O32 Ti3 Ti2 71.86(14) . . ?
O38 Ti3 O45 90.9(2) . . ?
O38 Ti3 Ti4 73.61(14) . . ?
O38 Ti3 Ti2 150.93(15) . . ?
Ti2 Ti3 Ti4 133.17(4) . . ?
O3 Ti3 O25 96.8(9) . . ?
O3 Ti3 O45 86.5(9) . . ?
O3 Ti3 O32 173.4(8) . . ?
O3 Ti3 O38 95.4(8) . . ?
O3 Ti3 Ti4 27.5(10) . . ?
O3 Ti3 Ti2 107.7(9) . . ?
O3 Ti3 O2 88.7(12) . . ?
O2 Ti3 O25 96.0(9) . . ?
O2 Ti3 O45 86.1(9) . . ?
O2 Ti3 O32 88.4(10) . . ?
O2 Ti3 O38 174.8(8) . . ?
O2 Ti3 Ti4 109.3(11) . . ?
O2 Ti3 Ti2 28.2(11) . . ?
O11 Ti2 Ti3 149.73(15) . . ?
O11 Ti2 Ti1 71.13(14) . . ?
O11 Ti2 O1 86.1(6) . . ?
O31 Ti2 O11 85.6(2) . . ?
O31 Ti2 Ti3 73.16(14) . . ?
O31 Ti2 Ti1 149.86(14) . . ?
O31 Ti2 O1 171.6(6) . . ?
O24 Ti2 O11 87.3(2) . . ?
O24 Ti2 O31 90.1(2) . . ?
O24 Ti2 Ti3 71.82(14) . . ?
O24 Ti2 Ti1 107.09(16) . . ?
O24 Ti2 O1 90.2(10) . . ?
O18 Ti2 O11 90.4(2) . . ?
O18 Ti2 O31 87.2(2) . . ?
O18 Ti2 O24 176.6(2) . . ?
O18 Ti2 Ti3 109.32(15) . . ?
O18 Ti2 Ti1 74.46(15) . . ?
O18 Ti2 O1 92.2(10) . . ?
Ti1 Ti2 Ti3 135.26(4) . . ?
O2 Ti2 O11 171.6(8) . . ?
O2 Ti2 O31 86.5(9) . . ?
O2 Ti2 O24 95.4(10) . . ?
O2 Ti2 O18 86.5(10) . . ?
O2 Ti2 Ti3 27.5(11) . . ?
O2 Ti2 Ti1 115.3(10) . . ?
O2 Ti2 O1 101.8(10) . . ?
O1 Ti2 Ti3 114.8(7) . . ?
O1 Ti2 Ti1 23.7(8) . . ?
O17 Ti1 O10 91.0(3) . . ?
O17 Ti1 O109 177.3(3) . . ?
O17 Ti1 Ti2 70.79(16) . . ?
O17 Ti1 Ti8 106.88(19) . . ?
O116 Ti1 O17 88.1(3) . . ?
O116 Ti1 O10 85.9(3) . . ?
O116 Ti1 O109 89.6(3) . . ?
O116 Ti1 Ti2 149.7(2) . . ?
O116 Ti1 Ti8 70.87(18) . . ?
O10 Ti1 Ti2 73.30(17) . . ?
O10 Ti1 Ti8 149.75(18) . . ?
O109 Ti1 O10 87.6(3) . . ?
O109 Ti1 Ti2 110.86(19) . . ?
O109 Ti1 Ti8 73.54(17) . . ?
Ti2 Ti1 Ti8 135.23(5) . . ?
O1 Ti1 O17 93.8(11) . . ?
O1 Ti1 O116 172.1(9) . . ?
O1 Ti1 O10 86.4(9) . . ?
O1 Ti1 O109 88.4(11) . . ?
O1 Ti1 Ti2 27.0(10) . . ?
O1 Ti1 Ti8 115.7(9) . . ?
O1 Ti1 O8 98.7(14) . . ?
O8 Ti1 O17 89.2(16) . . ?
O8 Ti1 O116 89.0(12) . . ?
O8 Ti1 O10 174.9(12) . . ?
O8 Ti1 O109 92.0(16) . . ?
O8 Ti1 Ti2 111.5(14) . . ?
O8 Ti1 Ti8 26.2(16) . . ?
O102 Ti8 O95 89.1(3) . . ?
O102 Ti8 Ti1 110.83(18) . . ?
O102 Ti8 Ti7 73.34(15) . . ?
O115 Ti8 O102 87.7(3) . . ?
O115 Ti8 O108 90.0(3) . . ?
O115 Ti8 O95 85.0(2) . . ?
O115 Ti8 Ti1 73.87(17) . . ?
O115 Ti8 Ti7 149.71(18) . . ?
O108 Ti8 O102 176.2(3) . . ?
O108 Ti8 O95 87.7(3) . . ?
O108 Ti8 Ti1 71.33(16) . . ?
O108 Ti8 Ti7 107.49(18) . . ?
O95 Ti8 Ti1 149.79(18) . . ?
O95 Ti8 Ti7 71.62(16) . . ?
Ti7 Ti8 Ti1 134.68(5) . . ?
O8 Ti8 O102 90.2(16) . . ?
O8 Ti8 O115 87.9(9) . . ?
O8 Ti8 O108 92.7(16) . . ?
O8 Ti8 O95 172.8(9) . . ?
O8 Ti8 Ti1 25.9(14) . . ?
O8 Ti8 Ti7 115.0(10) . . ?
O8 Ti8 O7 92.0(17) . . ?
O7 Ti8 O102 89.4(18) . . ?
O7 Ti8 O115 177.2(18) . . ?
O7 Ti8 O108 92.8(18) . . ?
O7 Ti8 O95 95.1(15) . . ?
O7 Ti8 Ti1 107.1(17) . . ?
O7 Ti8 Ti7 28.7(18) . . ?
O94 Ti7 O88 86.0(3) . . ?
O94 Ti7 Ti8 73.45(18) . . ?
O94 Ti7 Ti6 150.53(18) . . ?
O81 Ti7 O94 87.8(3) . . ?
O81 Ti7 O101 177.1(3) . . ?
O81 Ti7 O88 90.7(3) . . ?
O81 Ti7 Ti8 108.28(19) . . ?
O81 Ti7 Ti6 73.02(16) . . ?
O101 Ti7 O94 89.4(3) . . ?
O101 Ti7 O88 88.1(3) . . ?
O101 Ti7 Ti8 71.84(16) . . ?
O101 Ti7 Ti6 109.13(18) . . ?
O88 Ti7 Ti8 151.08(17) . . ?
O88 Ti7 Ti6 72.36(17) . . ?
Ti8 Ti7 Ti6 133.34(5) . . ?
O7 Ti7 O94 95.9(13) . . ?
O7 Ti7 O81 90.8(19) . . ?
O7 Ti7 O101 90.5(19) . . ?
O7 Ti7 O88 177.7(14) . . ?
O7 Ti7 Ti8 29.4(17) . . ?
O7 Ti7 Ti6 106.3(14) . . ?
O6 Ti7 O94 173.2(9) . . ?
O6 Ti7 O81 95.1(11) . . ?
O6 Ti7 O101 87.5(11) . . ?
O6 Ti7 O88 87.8(10) . . ?
O6 Ti7 Ti8 111.3(11) . . ?
O6 Ti7 Ti6 27.4(12) . . ?
O6 Ti7 O7 90.2(16) . . ?
O80 Ti6 O74 178.4(2) . . ?
O80 Ti6 O87 91.8(3) . . ?
O80 Ti6 O67 87.2(2) . . ?
O80 Ti6 Ti5 105.98(16) . . ?
O80 Ti6 Ti7 72.03(16) . . ?
O74 Ti6 O87 87.8(3) . . ?
O74 Ti6 O67 91.2(3) . . ?
O74 Ti6 Ti5 73.76(16) . . ?
O74 Ti6 Ti7 109.30(17) . . ?
O87 Ti6 O67 86.2(2) . . ?
O87 Ti6 Ti5 150.08(18) . . ?
O87 Ti6 Ti7 72.42(16) . . ?
O67 Ti6 Ti5 71.23(17) . . ?
O67 Ti6 Ti7 149.23(18) . . ?
Ti5 Ti6 Ti7 135.57(4) . . ?
O5 Ti6 O80 94.8(10) . . ?
O5 Ti6 O74 85.6(10) . . ?
O5 Ti6 O87 173.3(9) . . ?
O5 Ti6 O67 95.2(11) . . ?
O5 Ti6 Ti5 27.3(12) . . ?
O5 Ti6 Ti7 108.7(12) . . ?
O5 Ti6 O6 91.4(14) . . ?
O6 Ti6 O80 94.2(12) . . ?
O6 Ti6 O74 87.4(12) . . ?
O6 Ti6 O87 87.0(9) . . ?
O6 Ti6 O67 173.1(9) . . ?
O6 Ti6 Ti5 114.7(11) . . ?
O6 Ti6 Ti7 27.3(13) . . ?
Ti6 O5 Ti5 126(2) . . ?
Ti4 O4 Ti5 123.8(17) . . ?
Ti3 O3 Ti4 126.1(17) . . ?
Ti3 O2 Ti2 124.3(19) . . ?
Ti1 O1 Ti2 129.3(17) . . ?
Ti1 O8 Ti8 128(3) . . ?
Ti7 O7 Ti8 122(3) . . ?
Ti7 O6 Ti6 125(2) . . ?
C3T C5T H5TA 103.7 . . ?
C3T C5T H5TB 103.7 . . ?
C6T C5T C3T 134.2(12) . . ?
C6T C5T H5TA 103.7 . . ?
C6T C5T H5TB 103.7 . . ?
H5TA C5T H5TB 105.3 . . ?
C3T N2T H2TA 103.1 . . ?
C3T N2T H2TB 103.1 . . ?
C7T N2T C3T 136.2(9) . . ?
C7T N2T H2TA 103.1 . . ?
C7T N2T H2TB 103.1 . . ?
H2TA N2T H2TB 105.1 . . ?
C7T C9T H9TA 105.5 . . ?
C7T C9T H9TB 105.5 . . ?
C10T C9T C7T 127.2(15) . . ?
C10T C9T H9TA 105.5 . . ?
C10T C9T H9TB 105.5 . . ?
H9TA C9T H9TB 106.1 . . ?

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
Cr4 O59 C61 O60 -13.6(11) . . . . ?
Cr4 O59 C61 C62 166.6(6) . . . . ?
Cr4 O39 C40 O38 19.2(12) . . . . ?
Cr4 O39 C40 C41 -159.2(7) . . . . ?
Cr4 O52 C54 O53 -11.7(11) . . . . ?
Cr4 O52 C54 C55 171.0(5) . . . . ?
Cr4 O46 C47 O45 12.5(10) . . . . ?
Cr4 O46 C47 C48 -162.8(6) . . . . ?
Cr2 O11 C12 O10 8.0(17) . . . . ?
Cr2 O11 C12 C13 -166.6(8) . . . . ?
Cr2 O31 C33 O32 -4.0(12) . . . . ?
Cr2 O31 C33 C34 177.6(5) . . . . ?
Cr2 O24 C26 O25 -1.7(11) . . . . ?
Cr2 O24 C26 C27 -178.2(5) . . . . ?
Cr2 O18 C19 O17 5.8(11) . . . . ?
Cr2 O18 C19 C20 -169.1(6) . . . . ?
Cr3 O25 C26 O24 -10.4(11) . . . . ?
Cr3 O25 C26 C27 166.0(5) . . . . ?
Cr3 O45 C47 O46 10.1(11) . . . . ?
Cr3 O45 C47 C48 -174.6(6) . . . . ?
Cr3 O32 C33 O31 -10.2(11) . . . . ?
Cr3 O32 C33 C34 168.3(5) . . . . ?
Cr3 O38 C40 O39 5.1(12) . . . . ?
Cr3 O38 C40 C41 -176.5(7) . . . . ?
Cr6 O80 C82 O81 -5.8(13) . . . . ?
Cr6 O80 C82 C83 177.1(7) . . . . ?
Cr6 O74 C75 O73 11.2(12) . . . . ?
Cr6 O74 C75 C76 -169.5(6) . . . . ?
Cr6 O87 C89 O88 7.1(14) . . . . ?
Cr6 O87 C89 C90 -174.1(6) . . . . ?
Cr6 O67 C68 O66 24.8(14) . . . . ?
Cr6 O67 C68 C69 -156.9(6) . . . . ?
Cr5 O60 C61 O59 -15.1(13) . . . . ?
Cr5 O60 C61 C62 164.8(7) . . . . ?
Cr5 O53 C54 O52 -17.6(10) . . . . ?
Cr5 O53 C54 C55 159.6(5) . . . . ?
Cr5 O66 C68 O67 -4.8(13) . . . . ?
Cr5 O66 C68 C69 176.9(6) . . . . ?
Cr5 O73 C75 O74 6.6(12) . . . . ?
Cr5 O73 C75 C76 -172.7(6) . . . . ?
Cr8 O102 C103 O101 5.6(13) . . . . ?
Cr8 O102 C103 C104 -169.4(6) . . . . ?
Cr8 O115 C117 O116 -8.1(18) . . . . ?
Cr8 O115 C117 C118 166.0(9) . . . . ?
Cr8 O108 C110 O109 -10.4(16) . . . . ?
Cr8 O108 C110 C111 168.8(8) . . . . ?
Cr8 O95 C96 O94 3.1(15) . . . . ?
Cr8 O95 C96 C97 -178.7(7) . . . . ?
Cr7 O94 C96 O95 8.1(15) . . . . ?
Cr7 O94 C96 C97 -170.0(7) . . . . ?
Cr7 O81 C82 O80 4.7(13) . . . . ?
Cr7 O81 C82 C83 -178.4(8) . . . . ?
Cr7 O101 C103 O102 5.1(13) . . . . ?
Cr7 O101 C103 C104 -179.8(6) . . . . ?
Cr7 O88 C89 O87 -11.2(14) . . . . ?
Cr7 O88 C89 C90 170.0(7) . . . . ?
Cr1 O17 C19 O18 14.0(12) . . . . ?
Cr1 O17 C19 C20 -171.1(6) . . . . ?
Cr1 O116 C117 O115 -14(2) . . . . ?
Cr1 O116 C117 C118 171.8(9) . . . . ?
Cr1 O10 C12 O11 13.7(17) . . . . ?
Cr1 O10 C12 C13 -171.5(8) . . . . ?
Cr1 O109 C110 O108 -11.2(15) . . . . ?
Cr1 O109 C110 C111 169.7(8) . . . . ?
F2 Cr2 F1 Cr1 144.2(5) . . . . ?
O25 C26 C27 C30 12.9(11) . . . . ?
O25 C26 C27 C29 -107.9(9) . . . . ?
O25 C26 C27 C28 131.6(8) . . . . ?
O25 Ti3 O3 Ti4 124.6(13) . . . . ?
O25 Ti3 O2 Ti2 -36.6(14) . . . . ?
F1 Cr2 F2 Cr3 136.0(4) . . . . ?
O11 Cr2 F1 Cr1 -37.5(5) . . . . ?
O11 C12 C13 C15 -127.6(10) . . . . ?
O11 C12 C13 C16 -9.7(17) . . . . ?
O11 C12 C13 C14 115.5(11) . . . . ?
F8 Cr8 F7 Cr7 138.5(9) . . . . ?
O59 C61 C62 C65 -134.0(9) . . . . ?
O59 C61 C62 C64 120.8(12) . . . . ?
O59 C61 C62 C63 -14.0(14) . . . . ?
O59 Ti4 O4 Ti5 -65.2(12) . . . . ?
O39 C40 C41 C42 -153.7(11) . . . . ?
O39 C40 C41 C44 45.1(16) . . . . ?
O39 C40 C41 C43 -55.9(11) . . . . ?
O45 C47 C48 C51 161.4(10) . . . . ?
O45 C47 C48 C49 35.6(13) . . . . ?
O45 C47 C48 C50 -76.2(13) . . . . ?
O45 Ti3 O3 Ti4 -53.3(13) . . . . ?
O45 Ti3 O2 Ti2 140.1(14) . . . . ?
O31 Cr2 F2 Cr3 -45.3(4) . . . . ?
O31 C33 C34 C35 -7.6(12) . . . . ?
O31 C33 C34 C37 -144.8(10) . . . . ?
O31 C33 C34 C36 101.9(9) . . . . ?
O52 Ti4 O4 Ti5 24.4(13) . . . . ?
O46 C47 C48 C51 -22.7(13) . . . . ?
O46 C47 C48 C49 -148.6(10) . . . . ?
O46 C47 C48 C50 99.6(12) . . . . ?
O46 Ti4 O4 Ti5 -154.1(12) . . . . ?
O32 C33 C34 C35 173.8(9) . . . . ?
O32 C33 C34 C37 36.6(11) . . . . ?
O32 C33 C34 C36 -76.7(10) . . . . ?
O32 Ti3 O2 Ti2 52.6(13) . . . . ?
O60 C61 C62 C65 46.1(12) . . . . ?
O60 C61 C62 C64 -59.1(14) . . . . ?
O60 C61 C62 C63 166.1(10) . . . . ?
O24 Cr2 F2 Cr3 44.8(4) . . . . ?
O24 Cr2 F1 Cr1 -124.8(4) . . . . ?
O24 C26 C27 C30 -170.4(8) . . . . ?
O24 C26 C27 C29 68.8(10) . . . . ?
O24 C26 C27 C28 -51.6(9) . . . . ?
O18 Cr2 F2 Cr3 -132.6(4) . . . . ?
O18 Cr2 F1 Cr1 53.0(5) . . . . ?
O18 C19 C20 C22 -119.1(11) . . . . ?
O18 C19 C20 C21 117.0(10) . . . . ?
O18 C19 C20 C23 1.0(13) . . . . ?
O38 C40 C41 C42 27.7(15) . . . . ?
O38 C40 C41 C44 -133.5(13) . . . . ?
O38 C40 C41 C43 125.5(9) . . . . ?
O38 Ti3 O3 Ti4 37.3(14) . . . . ?
O102 Cr8 F7 Cr7 47.5(8) . . . . ?
O102 C103 C104 C106 95.5(10) . . . . ?
O102 C103 C104 C105 -148.3(8) . . . . ?
O102 C103 C104 C107 -25.8(12) . . . . ?
O102 Ti8 O8 Ti1 -144(2) . . . . ?
O66 C68 C69 C72 172.7(8) . . . . ?
O66 C68 C69 C71 52.2(10) . . . . ?
O66 C68 C69 C70 -67.3(10) . . . . ?
O94 C96 C97 C98 -15.3(13) . . . . ?
O94 C96 C97 C100 -137.4(9) . . . . ?
O94 C96 C97 C99 104.6(10) . . . . ?
O94 Ti7 O7 Ti8 40(3) . . . . ?
O80 C82 C83 C84 -59.1(12) . . . . ?
O80 C82 C83 C85 49.4(13) . . . . ?
O80 C82 C83 C86 172.9(12) . . . . ?
O80 Ti6 O5 Ti5 -116.0(16) . . . . ?
O115 C117 C118 C119 -66.8(16) . . . . ?
O115 C117 C118 C121 173.0(13) . . . . ?
O115 C117 C118 C120 52.9(18) . . . . ?
O115 Ti8 O8 Ti1 -56(2) . . . . ?
O108 Cr8 F7 Cr7 -129.4(8) . . . . ?
O108 C110 C111 C114 -149.5(12) . . . . ?
O108 C110 C111 C113 97.2(12) . . . . ?
O108 C110 C111 C112 -11.0(19) . . . . ?
O108 Ti8 O8 Ti1 34(2) . . . . ?
O17 C19 C20 C22 65.7(12) . . . . ?
O17 C19 C20 C21 -58.2(12) . . . . ?
O17 C19 C20 C23 -174.1(9) . . . . ?
O17 Ti1 O1 Ti2 -31.3(18) . . . . ?
O17 Ti1 O8 Ti8 133(2) . . . . ?
O74 C75 C76 C79 -30.2(14) . . . . ?
O74 C75 C76 C78 93.9(13) . . . . ?
O74 C75 C76 C77 -146.6(12) . . . . ?
O74 Ti6 O5 Ti5 62.4(16) . . . . ?
O73 C75 C76 C79 149.2(11) . . . . ?
O73 C75 C76 C78 -86.8(13) . . . . ?
O73 C75 C76 C77 32.8(14) . . . . ?
O81 C82 C83 C84 123.7(10) . . . . ?
O81 C82 C83 C85 -127.8(10) . . . . ?
O81 C82 C83 C86 -4.3(16) . . . . ?
O81 Ti7 O7 Ti8 128(3) . . . . ?
O81 Ti7 O6 Ti6 -36.1(16) . . . . ?
O87 C89 C90 C92 82.7(11) . . . . ?
O87 C89 C90 C93 -164.5(10) . . . . ?
O87 C89 C90 C91 -34.5(15) . . . . ?
O116 C117 C118 C119 107.9(14) . . . . ?
O116 C117 C118 C121 -12.3(19) . . . . ?
O116 C117 C118 C120 -132.5(15) . . . . ?
O116 Ti1 O8 Ti8 45(2) . . . . ?
O101 C103 C104 C106 -79.9(11) . . . . ?
O101 C103 C104 C105 36.3(11) . . . . ?
O101 C103 C104 C107 158.8(9) . . . . ?
O101 Ti7 O7 Ti8 -49(3) . . . . ?
O101 Ti7 O6 Ti6 142.6(16) . . . . ?
O67 C68 C69 C72 -5.7(12) . . . . ?
O67 C68 C69 C71 -126.2(9) . . . . ?
O67 C68 C69 C70 114.3(9) . . . . ?
O67 Ti6 O5 Ti5 -28.4(17) . . . . ?
O95 Cr8 F7 Cr7 -41.7(8) . . . . ?
O95 C96 C97 C98 166.4(9) . . . . ?
O95 C96 C97 C100 44.4(11) . . . . ?
O95 C96 C97 C99 -73.7(12) . . . . ?
O10 C12 C13 C15 57.3(14) . . . . ?
O10 C12 C13 C16 175.1(13) . . . . ?
O10 C12 C13 C14 -59.7(14) . . . . ?
O10 Ti1 O1 Ti2 59.5(17) . . . . ?
O109 C110 C111 C114 29.7(18) . . . . ?
O109 C110 C111 C113 -83.6(12) . . . . ?
O109 C110 C111 C112 168.3(14) . . . . ?
O109 Ti1 O1 Ti2 147.1(18) . . . . ?
O109 Ti1 O8 Ti8 -44(2) . . . . ?
O88 C89 C90 C92 -98.4(11) . . . . ?
O88 C89 C90 C93 14.4(13) . . . . ?
O88 C89 C90 C91 144.4(12) . . . . ?
O88 Ti7 O6 Ti6 54.3(16) . . . . ?
C57 C55 C54 O52 71.1(9) . . . . ?
C57 C55 C54 O53 -106.4(9) . . . . ?
C56 C55 C54 O52 -46.8(9) . . . . ?
C56 C55 C54 O53 135.7(8) . . . . ?
N1T C3T C4T C6T 166(3) . . . . ?
N1T C7T C8T C10T 179(2) . . . . ?
C58 C55 C54 O52 -168.1(7) . . . . ?
C58 C55 C54 O53 14.4(10) . . . . ?
C8T C7T N1T C3T -170(2) . . . . ?
C4T C3T N1T C7T 171(2) . . . . ?
Ti5 O60 C61 O59 -15.1(13) . . . . ?
Ti5 O60 C61 C62 164.8(7) . . . . ?
Ti5 O53 C54 O52 -17.6(10) . . . . ?
Ti5 O53 C54 C55 159.6(5) . . . . ?
Ti5 O66 C68 O67 -4.8(13) . . . . ?
Ti5 O66 C68 C69 176.9(6) . . . . ?
Ti5 O73 C75 O74 6.6(12) . . . . ?
Ti5 O73 C75 C76 -172.7(6) . . . . ?
Ti4 O59 C61 O60 -13.6(11) . . . . ?
Ti4 O59 C61 C62 166.6(6) . . . . ?
Ti4 O39 C40 O38 19.2(12) . . . . ?
Ti4 O39 C40 C41 -159.2(7) . . . . ?
Ti4 O52 C54 O53 -11.7(11) . . . . ?
Ti4 O52 C54 C55 171.0(5) . . . . ?
Ti4 O46 C47 O45 12.5(10) . . . . ?
Ti4 O46 C47 C48 -162.8(6) . . . . ?
Ti4 Ti3 O2 Ti2 -151.8(12) . . . . ?
Ti3 O25 C26 O24 -10.4(11) . . . . ?
Ti3 O25 C26 C27 166.0(5) . . . . ?
Ti3 O45 C47 O46 10.1(11) . . . . ?
Ti3 O45 C47 C48 -174.6(6) . . . . ?
Ti3 O32 C33 O31 -10.2(11) . . . . ?
Ti3 O32 C33 C34 168.3(5) . . . . ?
Ti3 O38 C40 O39 5.1(12) . . . . ?
Ti3 O38 C40 C41 -176.5(7) . . . . ?
Ti3 Ti4 O4 Ti5 135.2(10) . . . . ?
Ti2 O11 C12 O10 8.0(17) . . . . ?
Ti2 O11 C12 C13 -166.6(8) . . . . ?
Ti2 O31 C33 O32 -4.0(12) . . . . ?
Ti2 O31 C33 C34 177.6(5) . . . . ?
Ti2 O24 C26 O25 -1.7(11) . . . . ?
Ti2 O24 C26 C27 -178.2(5) . . . . ?
Ti2 O18 C19 O17 5.8(11) . . . . ?
Ti2 O18 C19 C20 -169.1(6) . . . . ?
Ti2 Ti3 O3 Ti4 -160.6(11) . . . . ?
Ti2 Ti1 O8 Ti8 -157.9(19) . . . . ?
Ti1 O17 C19 O18 14.0(12) . . . . ?
Ti1 O17 C19 C20 -171.1(6) . . . . ?
Ti1 O116 C117 O115 -14(2) . . . . ?
Ti1 O116 C117 C118 171.8(9) . . . . ?
Ti1 O10 C12 O11 13.7(17) . . . . ?
Ti1 O10 C12 C13 -171.5(8) . . . . ?
Ti1 O109 C110 O108 -11.2(15) . . . . ?
Ti1 O109 C110 C111 169.7(8) . . . . ?
Ti8 O102 C103 O101 5.6(13) . . . . ?
Ti8 O102 C103 C104 -169.4(6) . . . . ?
Ti8 O115 C117 O116 -8.1(18) . . . . ?
Ti8 O115 C117 C118 166.0(9) . . . . ?
Ti8 O108 C110 O109 -10.4(16) . . . . ?
Ti8 O108 C110 C111 168.8(8) . . . . ?
Ti8 O95 C96 O94 3.1(15) . . . . ?
Ti8 O95 C96 C97 -178.7(7) . . . . ?
Ti8 Ti1 O1 Ti2 -142.1(14) . . . . ?
Ti8 Ti7 O6 Ti6 -148.0(13) . . . . ?
Ti7 O94 C96 O95 8.1(15) . . . . ?
Ti7 O94 C96 C97 -170.0(7) . . . . ?
Ti7 O81 C82 O80 4.7(13) . . . . ?
Ti7 O81 C82 C83 -178.4(8) . . . . ?
Ti7 O101 C103 O102 5.1(13) . . . . ?
Ti7 O101 C103 C104 -179.8(6) . . . . ?
Ti7 O88 C89 O87 -11.2(14) . . . . ?
Ti7 O88 C89 C90 170.0(7) . . . . ?
Ti7 Ti8 O8 Ti1 144.7(18) . . . . ?
Ti7 Ti6 O5 Ti5 171.3(13) . . . . ?
Ti6 O80 C82 O81 -5.8(13) . . . . ?
Ti6 O80 C82 C83 177.1(7) . . . . ?
Ti6 O74 C75 O73 11.2(12) . . . . ?
Ti6 O74 C75 C76 -169.5(6) . . . . ?
Ti6 O87 C89 O88 7.1(14) . . . . ?
Ti6 O87 C89 C90 -174.1(6) . . . . ?
Ti6 O67 C68 O66 24.8(14) . . . . ?
Ti6 O67 C68 C69 -156.9(6) . . . . ?
Ti6 Ti7 O7 Ti8 -160(2) . . . . ?
O3 Ti4 O4 Ti5 121.2(14) . . . . ?
O3 Ti3 O2 Ti2 -133.3(16) . . . . ?
O2 Ti3 O3 Ti4 -139.5(16) . . . . ?
O1 Ti1 O8 Ti8 -133(2) . . . . ?
O8 Ti1 O1 Ti2 -121(2) . . . . ?
O7 Ti8 O8 Ti1 127(3) . . . . ?
O7 Ti7 O6 Ti6 -127(2) . . . . ?
O6 Ti7 O7 Ti8 -137(3) . . . . ?
O6 Ti6 O5 Ti5 149.7(19) . . . . ?
C5T C3T N2T C7T 148(3) . . . . ?
N2T C3T C5T C6T 156(3) . . . . ?
N2T C7T C9T C10T -148(3) . . . . ?
C9T C7T N2T C3T -154(3) . . . . ?

_olex2_date_sample_data_collection 2015-12-11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.778
_vrf_PLAT220_orepw1860           
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: 
Disordered pivalates were modelled over two positions were possible.
SIMU and RIGU commands were used to restrain the atomic displacement 
parameters
;
_vrf_PLAT341_orepw1860           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01694 Ang.  
RESPONSE: 
Disordered pivalates were modelled over two positions were possible.
SADI and DFIX commands were used to restrain the C-C bond distances
;
_vrf_PLAT430_orepw1860           
;
PROBLEM: Short Inter D...A Contact  O10    ..  O1      ..       2.56 Ang.  
RESPONSE: 
Short O-O contacts are consequence of the TiO2/CrF2 disorder over the metallic 
positions. 
;
# start Validation Reply Form
_vrf_PLAT602_orepw1860           
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: 
No sensible chemical specie could be assigned in the residual electron 
density 
;
_vrf_PLAT910_orepw1860           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          62 Note  
RESPONSE: 
Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_orepw1883
_database_code_depnum_ccdc_archive 'CCDC 1569555'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2016-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H144 Cr6 F5 O35 Ti2, C6 H16 N, C7 H8'
_chemical_formula_sum            'C93 H168 Cr6 F5 N O35 Ti2'
_chemical_formula_weight         2363.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr7Ti1F8C80H80
_chemical_oxdiff_usercomment     ' '
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'
N N 0.0061 0.0033 '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'
Ti Ti 0.2776 0.4457 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.0563(18)
_cell_length_b                   16.9637(14)
_cell_length_c                   31.2329(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.553(5)
_cell_angle_gamma                90
_cell_volume                     13091.3(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7207
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.8280
_cell_measurement_theta_min      3.7610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
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    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            49742
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.469
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1636
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00  100.00   1.0000    3.3000
omega____ theta____ kappa____ phi______ frames
    -       11.6924  178.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00   13.00   1.0000    3.3000
omega____ theta____ kappa____ phi______ frames
    -      -12.1611  -57.0000  120.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0283793000
_diffrn_orient_matrix_UB_12      0.0045191000
_diffrn_orient_matrix_UB_13      0.0012009000
_diffrn_orient_matrix_UB_21      0.0043310000
_diffrn_orient_matrix_UB_22      -0.0183691000
_diffrn_orient_matrix_UB_23      0.0206975000
_diffrn_orient_matrix_UB_31      0.0013132000
_diffrn_orient_matrix_UB_32      -0.0372549000
_diffrn_orient_matrix_UB_33      -0.0100173000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12638
_reflns_number_total             23853
_reflns_odcompleteness_completeness 98.98
_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, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1470
_refine_ls_number_reflns         23853
_refine_ls_number_restraints     904
_refine_ls_R_factor_all          0.2125
_refine_ls_R_factor_gt           0.1253
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+137.7834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2837
_refine_special_details          
;
Pivalates were disordered and modelled over two positions where possible. 
C-C distances were restrained using SADI and RIGU commands.
Atomic displement parameters were also restrained using SIMU and RIGU
commands.
The TiO2 and CrF2 groups were disordered around the metallic positions of 
the inner cavity of the ring. It was not possible to distinguish the TiO2 
position, so the structure was modelled with the metallic positions having 
1/4 of Ti and 3/4 of Cr. The positions  and the adps of the metal were
constrained to be equal using EXYZ and EADP.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Shared sites
{Cr1, Ti1}
{Cr2, Ti2}
{Cr3, Ti3}
{Cr4, Ti4}
{Cr5, Ti5}
{Cr6, Ti6}
{Cr7, Ti7}
{Cr8, Ti8}
3. Restrained distances
 C33-C35
 2.4 with sigma of 0.02
 C34-C35
 2.4 with sigma of 0.02
 C34-C33
 2.4 with sigma of 0.02
 C0BA-C1DA
 2.4 with sigma of 0.02
 C9AA-C0BA
 2.4 with sigma of 0.02
 C2BA-C0BA
 1.54 with sigma of 0.02
 C200-C119
 2.4 with sigma of 0.02
 C2AA-C1AA
 2.4 with sigma of 0.02
 C2AA-C7CA
 2.4 with sigma of 0.02
 C6CA-C2AA
 1.54 with sigma of 0.02
 C120-C200
 2.4 with sigma of 0.02
 C5T-C4T \\sim C5T-C3T \\sim C3T-C30 \\sim C4T-C30 \\sim C6T-C48 \\sim C7T-C48
\\sim C8T-C7T \\sim C8T-C6T
 with sigma of 0.02
 C32-C35 \\sim C32-C34 \\sim C32-C33 \\sim C36-C39 \\sim C36-C38 \\sim C36-C37
 with sigma of 0.02
 C60-C57 \\sim C60A-C57 \\sim C58-C57 \\sim C58A-C57 \\sim C59-C57 \\sim
C59A-C57
 with sigma of 0.02
 N1T-C48 \\sim N2T-C48 \\sim N2T-C30 \\sim N1T-C30
 with sigma of 0.002
 C91-C90 \\sim C91A-C90 \\sim C93-C90 \\sim C93A-C90 \\sim C92A-C90 \\sim
C92-C90
 with sigma of 0.02
 C119-C118 \\sim C118-C1 \\sim C120-C118 \\sim C118-C2 \\sim C118-C8
 with sigma of 0.02
 C200-C118 \\sim C8-C118 \\sim C119-C118 \\sim C118-C1 \\sim C120-C118 \\sim
C2-C118
 with sigma of 0.02
 Ti6-O6A \\sim Ti7-O6A \\sim Ti7-O7A \\sim Ti8-O7A \\sim Ti8-O8A \\sim Ti1-O8A
\\sim Ti1-O1A \\sim Ti2-O1A
 \\sim Ti2-O2A \\sim Ti3-O2A \\sim Ti3-O3A \\sim Ti4-O3A \\sim Ti4-O4A \\sim
Ti5-O4A \\sim Ti5-O5A \\sim Ti6-O5A
 with sigma of 0.02
4. Restrained planarity
 C0BA, C1DA, C2BA, C4BA, C4EA, C9, C9AA
 with sigma of 0.1
 C0AA, C1AA, C2AA, C6CA, C7CA, C9CA, C54
 with sigma of 0.1
5. Rigid bond restraints
 C0BA, C1DA, C2BA, C4BA, C4EA, C9, C9AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4EA, C9AA, C2BA, C0BA, C1DA, C9, C4BA
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2AA, C6CA, C7CA, C9CA, C0AA, C54, C1AA
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Uiso/Uaniso restraints and constraints
C79 \\sim C80 \\sim C83 \\sim C91 \\sim C84 \\sim C85 \\sim C86: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
C79 \\sim C80 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C91 \\sim C92 \\sim C93 \\sim C91A \\sim C92A \\sim C93A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C2AA \\sim C6CA \\sim C7CA \\sim C9CA \\sim C0AA \\sim C54 \\sim C1AA: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C9AA \\sim C2BA \\sim C1DA \\sim C9 \\sim C0BA \\sim C4BA \\sim C4EA: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
C119 \\sim C8 \\sim C200 \\sim C2 \\sim C120: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
F3 \\sim O3A \\sim F2 \\sim O2A \\sim F1 \\sim O1A \\sim O8A \\sim F8 \\sim F7
\\sim O7A \\sim F6 \\sim O6A \\sim F5 \\sim O5A \\sim F4 \\sim O4A: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004
F6 \\sim O6A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
F3 \\sim O3A \\sim F2 \\sim O2A \\sim O1A \\sim F1 \\sim O8A \\sim F8 \\sim O7A
\\sim F7 \\sim O6A \\sim F6 \\sim F5 \\sim O5A \\sim F4 \\sim O4A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Cr1) = Uanis(Ti1)
Uanis(Cr2) = Uanis(Ti2)
Uanis(Cr3) = Uanis(Ti3)
Uanis(Cr4) = Uanis(Ti4)
Uanis(Cr5) = Uanis(Ti5)
Uanis(Cr6) = Uanis(Ti6)
Uanis(Cr7) = Uanis(Ti7)
Uanis(Cr8) = Uanis(Ti8)
Uanis(F6) = Uanis(O6A)
Uanis(O4A) = Uanis(F4) = Uanis(O3A) = Uanis(F3) = Uanis(O2A) = Uanis(F2)
7. Rigid body (RIGU) restrains
 C32, C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5T, C8T, C30, C48, N1T, C4T, C6T, N2T, C3T, C7T
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1, O2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O22, O23, C24, C25, C26, C27, C28, Cr2, Cr3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O75, O76, C77, C78, C79, C80, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O75, O76, C77, C80, C82, C85, C86
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, C57, C58, C59, C60, C58A, C59A, C60A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O47, O48, C49, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5T, C4T, C3T, C19, N1T, N2T, C48, C6T, C7T, C8T
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C93A, C91A, C92A, C90, C89
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O115, O116, C117, C118, C120, C1, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C45, C46, C43, C44, C42
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C113, C111, C112, C114, C110
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C13, C14, C11, C12, C10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
8. Others
 Sof(H5TD)=Sof(H5TE)=Sof(H5TF)=Sof(H8TD)=Sof(H8TE)=Sof(H8TF)=Sof(H30C)=
 Sof(H30D)=Sof(H48C)=Sof(H48D)=Sof(N2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=Sof(H3TA)=
 Sof(H3TB)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=1-FVAR(1)
 Sof(H5TA)=Sof(H5TB)=Sof(H5TC)=Sof(H8TA)=Sof(H8TB)=Sof(H8TC)=Sof(H30B)=
 Sof(H30A)=Sof(H48A)=Sof(H48B)=Sof(N1T)=Sof(H1TA)=Sof(H1TB)=Sof(C4T)=Sof(H4TA)=
 Sof(H4TB)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=FVAR(1)
 Sof(C36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(2)
 Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(2)
 Sof(C82)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C85)=Sof(H85A)=Sof(H85B)=
 Sof(H85C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=1-FVAR(3)
 Sof(C78)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(3)
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(4)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(4)
 Sof(C91A)=Sof(H91D)=Sof(H91E)=Sof(H91F)=Sof(C92A)=Sof(H92D)=Sof(H92E)=
 Sof(H92F)=Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=1-FVAR(5)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(5)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(6)
 Sof(C119)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C120)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C200)=Sof(H20D)=Sof(H20E)=Sof(H20F)=FVAR(6)
 Fixed Sof: Cr1(0.75) Cr2(0.75) Cr3(0.75) Cr4(0.75) Cr5(0.75) Cr6(0.75)
 Cr7(0.75) Cr8(0.75) F1(0.625) F2(0.625) F3(0.625) F4(0.625) F5(0.625)
 F6(0.625) F7(0.625) F8(0.625) Ti1(0.25) Ti2(0.25) Ti3(0.25) Ti4(0.25)
 Ti5(0.25) Ti6(0.25) Ti7(0.25) Ti8(0.25) O1A(0.375) O2A(0.375) O3A(0.375)
 O4A(0.375) O5A(0.375) O6A(0.375) O7A(0.375) O8A(0.375) C0BA(0.5) H0BA(0.5)
 H0BB(0.5) H0BC(0.5) C4EA(0.5) H4EA(0.5) C9AA(0.5) H9AA(0.5) C2BA(0.5)
 C1DA(0.5) H1DA(0.5) C9(0.5) H9(0.5) C4BA(0.5) H4BA(0.5) C2AA(0.5) H2AA(0.5)
 H2AB(0.5) H2AC(0.5) C9CA(0.5) H9CA(0.5) C0AA(0.5) H0AA(0.5) C54(0.5) H54(0.5)
 C1AA(0.5) H1AA(0.5) C6CA(0.5) C7CA(0.5) H7CA(0.5)
9.a Secondary CH2 refined with riding coordinates:
 C30(H30B,H30A), C30(H30C,H30D), C48(H48A,H48B), C48(H48C,H48D), N1T(H1TA,
 H1TB), C4T(H4TA,H4TB), C6T(H6TA,H6TB), N2T(H2TA,H2TB), C3T(H3TA,H3TB),
 C7T(H7TA,H7TB)
9.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C5T(H5TA,H5TB,H5TC), C5T(H5TD,H5TE,H5TF), C6(H6A,H6B,H6C),
 C7(H7A,H7B,H7C), C8T(H8TA,H8TB,H8TC), C8T(H8TD,H8TE,H8TF), C12(H12A,H12B,H12C),
  C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10A,H10B,H10C), C105(H10D,H10E,H10F), C106(H10G,H10H,H10I), C107(H10J,
 H10K,H10L), C112(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C83(H83A,H83B,H83C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C),
 C93(H93A,H93B,H93C), C119(H11J,H11K,H11L), C120(H12D,H12E,H12F), C200(H20D,
 H20E,H20F), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C58A(H58D,H58E,H58F),
 C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C84(H84A,H84B,H84C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C91A(H91D,H91E,H91F), C92A(H92D,H92E,H92F),
 C93A(H93D,H93E,H93F), C0BA(H0BA,H0BB,H0BC), C2AA(H2AA,H2AB,H2AC)
9.c Aromatic/amide H refined with riding coordinates:
 C4EA(H4EA), C9AA(H9AA), C1DA(H1DA), C9(H9), C4BA(H4BA), C9CA(H9CA),
 C0AA(H0AA), C54(H54), C1AA(H1AA), C7CA(H7CA)
9.d Fitted hexagon refined as free rotating group:
 C4EA(C9AA,C2BA,C1DA,C9,C4BA), C9CA(C0AA,C54,C1AA,C6CA,C7CA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.3185(3) 0.6958(5) 0.9117(3) 0.083(3) Uani 1 1 d . U . . .
O2 O 0.3552(4) 0.5826(7) 0.9341(3) 0.109(3) Uani 1 1 d . U . . .
O8 O 0.2209(3) 0.6089(5) 0.8968(2) 0.0553(19) Uani 1 1 d . . . . .
O9 O 0.2601(4) 0.4934(6) 0.9087(3) 0.091(3) Uani 1 1 d . . . . .
O15 O 0.4025(3) 0.5122(5) 0.8731(3) 0.073(3) Uani 1 1 d . . . . .
O16 O 0.4183(2) 0.4006(4) 0.8402(2) 0.0496(18) Uani 1 1 d . . . . .
O22 O 0.3587(4) 0.4234(6) 0.9338(2) 0.088(3) Uani 1 1 d . U . . .
O23 O 0.3723(3) 0.3140(4) 0.9006(2) 0.061(2) Uani 1 1 d . U . . .
O29 O 0.4018(3) 0.2438(4) 0.8313(2) 0.059(2) Uani 1 1 d . . . . .
O30 O 0.3811(3) 0.2012(5) 0.7643(2) 0.073(2) Uani 1 1 d . . . . .
O40 O 0.2923(3) 0.2622(5) 0.8373(2) 0.063(2) Uani 1 1 d . . . . .
O41 O 0.2714(3) 0.2152(4) 0.7710(2) 0.0493(17) Uani 1 1 d . . . . .
O47 O 0.2629(3) 0.2265(4) 0.6334(2) 0.0580(19) Uani 1 1 d . U . . .
O48 O 0.3045(3) 0.1753(4) 0.6937(2) 0.065(2) Uani 1 1 d . U . . .
O54 O 0.3236(2) 0.3629(4) 0.6410(2) 0.0465(17) Uani 1 1 d . . . . .
O55 O 0.3716(3) 0.3072(5) 0.6993(2) 0.064(2) Uani 1 1 d . . . . .
O61 O 0.1697(4) 0.4376(5) 0.5660(2) 0.082(3) Uani 1 1 d . . . . .
O62 O 0.2335(3) 0.3476(4) 0.5796(2) 0.0536(19) Uani 1 1 d . . . . .
O68 O 0.1197(3) 0.4122(5) 0.6368(3) 0.073(3) Uani 1 1 d . . . . .
O69 O 0.1710(3) 0.3056(4) 0.6414(2) 0.0556(19) Uani 1 1 d . . . . .
O75 O 0.1005(3) 0.6649(5) 0.6154(2) 0.071(2) Uani 1 1 d . U . . .
O76 O 0.1002(4) 0.5445(5) 0.5879(3) 0.098(3) Uani 1 1 d . U . . .
O87 O 0.2126(3) 0.6859(4) 0.6420(2) 0.062(2) Uani 1 1 d . . . . .
O88 O 0.2110(4) 0.5781(6) 0.5994(2) 0.078(3) Uani 1 1 d . . . . .
O94 O 0.1375(3) 0.7827(4) 0.6701(2) 0.067(2) Uani 1 1 d . . . . .
O95 O 0.1376(3) 0.8145(4) 0.7379(3) 0.064(2) Uani 1 1 d . . . . .
O101 O 0.1065(3) 0.6712(5) 0.7689(2) 0.058(2) Uani 1 1 d . . . . .
O102 O 0.0846(3) 0.6515(4) 0.6980(2) 0.058(2) Uani 1 1 d . . . . .
O108 O 0.2246(3) 0.7643(4) 0.8768(2) 0.061(2) Uani 1 1 d . . . . .
O109 O 0.1550(3) 0.7868(4) 0.8246(2) 0.061(2) Uani 1 1 d . . . . .
O115 O 0.3055(3) 0.7349(5) 0.8261(3) 0.063(2) Uani 1 1 d . U . . .
O116 O 0.2415(3) 0.7924(4) 0.7782(2) 0.0535(17) Uani 1 1 d . U . . .
C3 C 0.3521(6) 0.6570(10) 0.9354(4) 0.093(4) Uani 1 1 d . U . . .
C4 C 0.3905(7) 0.7037(13) 0.9692(6) 0.137(5) Uani 1 1 d . U . . .
C5 C 0.4411(7) 0.7324(13) 0.9435(6) 0.162(7) Uani 1 1 d . U . . .
H5A H 0.4594 0.6859 0.9343 0.242 Uiso 1 1 calc R . . . .
H5B H 0.4263 0.7640 0.9180 0.242 Uiso 1 1 calc R . . . .
H5C H 0.4671 0.7641 0.9633 0.242 Uiso 1 1 calc R . . . .
C5T C 0.3685(7) 0.5824(11) 0.7237(6) 0.129(6) Uani 1 1 d D U . . .
H5TA H 0.3916 0.5650 0.7031 0.194 Uiso 0.573(16) 1 calc R . P A 1
H5TB H 0.3534 0.6344 0.7150 0.194 Uiso 0.573(16) 1 calc R . P A 1
H5TC H 0.3900 0.5858 0.7529 0.194 Uiso 0.573(16) 1 calc R . P A 1
H5TD H 0.3801 0.6366 0.7194 0.194 Uiso 0.427(16) 1 calc R . P A 2
H5TE H 0.3946 0.5571 0.7464 0.194 Uiso 0.427(16) 1 calc R . P A 2
H5TF H 0.3666 0.5530 0.6965 0.194 Uiso 0.427(16) 1 calc R . P A 2
C6 C 0.4159(9) 0.6525(15) 1.0030(7) 0.197(8) Uani 1 1 d . U . . .
H6A H 0.4303 0.6060 0.9901 0.295 Uiso 1 1 calc R . . . .
H6B H 0.4456 0.6805 1.0211 0.295 Uiso 1 1 calc R . . . .
H6C H 0.3893 0.6358 1.0208 0.295 Uiso 1 1 calc R . . . .
C7 C 0.3669(7) 0.7751(12) 0.9811(6) 0.160(7) Uani 1 1 d . U . . .
H7A H 0.3512 0.8040 0.9549 0.241 Uiso 1 1 calc R . . . .
H7B H 0.3385 0.7628 0.9982 0.241 Uiso 1 1 calc R . . . .
H7C H 0.3948 0.8075 0.9985 0.241 Uiso 1 1 calc R . . . .
C8T C 0.1236(7) 0.4008(11) 0.7888(6) 0.121(6) Uani 1 1 d D U . . .
H8TA H 0.0974 0.3607 0.7764 0.182 Uiso 0.573(16) 1 calc R . P A 1
H8TB H 0.1419 0.3834 0.8174 0.182 Uiso 0.573(16) 1 calc R . P A 1
H8TC H 0.1047 0.4506 0.7917 0.182 Uiso 0.573(16) 1 calc R . P A 1
H8TD H 0.1093 0.3961 0.8160 0.182 Uiso 0.427(16) 1 calc R . P A 2
H8TE H 0.0974 0.4287 0.7673 0.182 Uiso 0.427(16) 1 calc R . P A 2
H8TF H 0.1301 0.3481 0.7778 0.182 Uiso 0.427(16) 1 calc R . P A 2
C10 C 0.2234(5) 0.5405(9) 0.9114(4) 0.078(3) Uani 1 1 d . U . . .
C11 C 0.1780(7) 0.5154(12) 0.9347(6) 0.115(4) Uani 1 1 d . U . . .
C12 C 0.1734(8) 0.4265(12) 0.9385(7) 0.147(5) Uani 1 1 d . U . . .
H12A H 0.1653 0.4032 0.9094 0.220 Uiso 1 1 calc R . . . .
H12B H 0.2077 0.4052 0.9538 0.220 Uiso 1 1 calc R . . . .
H12C H 0.1444 0.4136 0.9548 0.220 Uiso 1 1 calc R . . . .
C13 C 0.1903(8) 0.5530(12) 0.9780(6) 0.144(5) Uani 1 1 d . U . . .
H13A H 0.2253 0.5339 0.9931 0.217 Uiso 1 1 calc R . . . .
H13B H 0.1918 0.6103 0.9745 0.217 Uiso 1 1 calc R . . . .
H13C H 0.1619 0.5397 0.9949 0.217 Uiso 1 1 calc R . . . .
C14 C 0.1241(7) 0.5472(12) 0.9134(6) 0.141(5) Uani 1 1 d . U . . .
H14A H 0.1143 0.5238 0.8844 0.211 Uiso 1 1 calc R . . . .
H14B H 0.0965 0.5340 0.9311 0.211 Uiso 1 1 calc R . . . .
H14C H 0.1265 0.6046 0.9107 0.211 Uiso 1 1 calc R . . . .
C17 C 0.4319(4) 0.4677(6) 0.8549(3) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.4887(4) 0.4964(7) 0.8532(4) 0.066(3) Uani 1 1 d . . . . .
C19 C 0.5111(6) 0.4546(10) 0.8175(6) 0.124(7) Uani 1 1 d . U . . .
H19A H 0.5093 0.3974 0.8217 0.186 Uiso 1 1 calc R . . . .
H19B H 0.4898 0.4688 0.7893 0.186 Uiso 1 1 calc R . . . .
H19C H 0.5489 0.4703 0.8182 0.186 Uiso 1 1 calc R . . . .
C20 C 0.5221(5) 0.4725(13) 0.8974(6) 0.153(9) Uani 1 1 d . . . . .
H20A H 0.5198 0.4153 0.9012 0.229 Uiso 1 1 calc R . . . .
H20B H 0.5600 0.4876 0.8982 0.229 Uiso 1 1 calc R . . . .
H20C H 0.5078 0.4994 0.9209 0.229 Uiso 1 1 calc R . . . .
C21 C 0.4915(7) 0.5817(9) 0.8468(6) 0.130(7) Uani 1 1 d . . . . .
H21A H 0.4770 0.6091 0.8700 0.195 Uiso 1 1 calc R . . . .
H21B H 0.5293 0.5974 0.8475 0.195 Uiso 1 1 calc R . . . .
H21C H 0.4702 0.5959 0.8186 0.195 Uiso 1 1 calc R . . . .
C24 C 0.3709(4) 0.3523(8) 0.9336(3) 0.055(2) Uani 1 1 d . U . . .
C25 C 0.3848(5) 0.3122(9) 0.9768(4) 0.079(3) Uani 1 1 d . U . . .
C26 C 0.4145(7) 0.2410(10) 0.9744(5) 0.125(5) Uani 1 1 d . U . . .
H26A H 0.4226 0.2170 1.0033 0.187 Uiso 1 1 calc R . . . .
H26B H 0.3929 0.2043 0.9544 0.187 Uiso 1 1 calc R . . . .
H26C H 0.4484 0.2528 0.9640 0.187 Uiso 1 1 calc R . . . .
C27 C 0.3301(6) 0.2984(12) 0.9925(5) 0.130(6) Uani 1 1 d . U . . .
H27A H 0.3113 0.3488 0.9936 0.195 Uiso 1 1 calc R . . . .
H27B H 0.3076 0.2628 0.9723 0.195 Uiso 1 1 calc R . . . .
H27C H 0.3367 0.2748 1.0216 0.195 Uiso 1 1 calc R . . . .
C28 C 0.4167(6) 0.3665(9) 1.0096(4) 0.101(4) Uani 1 1 d . U . . .
H28A H 0.3963 0.4154 1.0113 0.152 Uiso 1 1 calc R . . . .
H28B H 0.4229 0.3409 1.0381 0.152 Uiso 1 1 calc R . . . .
H28C H 0.4515 0.3786 1.0008 0.152 Uiso 1 1 calc R . . . .
C30 C 0.2860(5) 0.5257(8) 0.7455(4) 0.070(3) Uani 1 1 d D U . . .
H30B H 0.3030 0.5312 0.7763 0.085 Uiso 0.573(16) 1 calc R . P A 1
H30A H 0.2663 0.5759 0.7382 0.085 Uiso 0.573(16) 1 calc R . P A 1
H30C H 0.2767 0.4980 0.7173 0.085 Uiso 0.427(16) 1 calc R . P A 2
H30D H 0.3116 0.4901 0.7637 0.085 Uiso 0.427(16) 1 calc R . P A 2
C31 C 0.4100(4) 0.2023(6) 0.8011(4) 0.051(3) Uani 1 1 d . . . . .
C42 C 0.2662(4) 0.2187(7) 0.8101(4) 0.055(3) Uani 1 1 d . U . . .
C43 C 0.2263(6) 0.1612(9) 0.8253(5) 0.088(3) Uani 1 1 d . U . . .
C44 C 0.1977(6) 0.2045(10) 0.8581(5) 0.113(4) Uani 1 1 d . U . . .
H44A H 0.2247 0.2242 0.8821 0.170 Uiso 1 1 calc R . . . .
H44B H 0.1769 0.2489 0.8438 0.170 Uiso 1 1 calc R . . . .
H44C H 0.1731 0.1680 0.8695 0.170 Uiso 1 1 calc R . . . .
C45 C 0.2581(7) 0.1062(10) 0.8573(5) 0.122(4) Uani 1 1 d . U . . .
H45A H 0.2831 0.1367 0.8786 0.183 Uiso 1 1 calc R . . . .
H45B H 0.2333 0.0763 0.8723 0.183 Uiso 1 1 calc R . . . .
H45C H 0.2788 0.0698 0.8420 0.183 Uiso 1 1 calc R . . . .
C46 C 0.1861(6) 0.1323(10) 0.7900(5) 0.117(4) Uani 1 1 d . U . . .
H46A H 0.1698 0.1769 0.7726 0.175 Uiso 1 1 calc R . . . .
H46B H 0.2035 0.0970 0.7716 0.175 Uiso 1 1 calc R . . . .
H46C H 0.1580 0.1035 0.8019 0.175 Uiso 1 1 calc R . . . .
C48 C 0.2036(5) 0.4612(8) 0.7673(4) 0.077(3) Uani 1 1 d D U . . .
H48A H 0.1865 0.5139 0.7668 0.093 Uiso 0.573(16) 1 calc R . P A 1
H48B H 0.2206 0.4526 0.7978 0.093 Uiso 0.573(16) 1 calc R . P A 1
H48C H 0.2236 0.4116 0.7647 0.093 Uiso 0.427(16) 1 calc R . P A 2
H48D H 0.1779 0.4656 0.7396 0.093 Uiso 0.427(16) 1 calc R . P A 2
C49 C 0.2825(4) 0.1695(6) 0.6563(3) 0.044(2) Uani 1 1 d . U . . .
C50 C 0.2819(5) 0.0889(6) 0.6350(4) 0.064(3) Uani 1 1 d . U . . .
C51 C 0.2348(7) 0.0783(9) 0.6016(5) 0.120(5) Uani 1 1 d . U . . .
H51A H 0.2322 0.1224 0.5811 0.180 Uiso 1 1 calc R . . . .
H51B H 0.2381 0.0288 0.5862 0.180 Uiso 1 1 calc R . . . .
H51C H 0.2021 0.0768 0.6151 0.180 Uiso 1 1 calc R . . . .
C52 C 0.3289(8) 0.0885(11) 0.6103(6) 0.141(6) Uani 1 1 d . U . . .
H52A H 0.3628 0.0954 0.6307 0.212 Uiso 1 1 calc R . . . .
H52B H 0.3298 0.0381 0.5951 0.212 Uiso 1 1 calc R . . . .
H52C H 0.3247 0.1317 0.5892 0.212 Uiso 1 1 calc R . . . .
C53 C 0.2879(9) 0.0251(8) 0.6666(5) 0.143(6) Uani 1 1 d . U . . .
H53A H 0.3200 0.0344 0.6885 0.215 Uiso 1 1 calc R . . . .
H53B H 0.2558 0.0230 0.6807 0.215 Uiso 1 1 calc R . . . .
H53C H 0.2918 -0.0250 0.6518 0.215 Uiso 1 1 calc R . . . .
C56 C 0.3673(4) 0.3428(6) 0.6643(4) 0.047(2) Uani 1 1 d . U . . .
C57 C 0.4194(4) 0.3612(7) 0.6463(4) 0.067(3) Uani 1 1 d D U . . .
C63 C 0.2016(5) 0.3879(6) 0.5545(3) 0.048(3) Uani 1 1 d . . . . .
C64 C 0.1979(5) 0.3725(6) 0.5064(3) 0.061(3) Uani 1 1 d . . . . .
C65 C 0.2501(6) 0.3989(9) 0.4938(4) 0.098(5) Uani 1 1 d . . . . .
H65A H 0.2490 0.3898 0.4627 0.147 Uiso 1 1 calc R . . . .
H65B H 0.2553 0.4553 0.5001 0.147 Uiso 1 1 calc R . . . .
H65C H 0.2801 0.3691 0.5104 0.147 Uiso 1 1 calc R . . . .
C66 C 0.1504(6) 0.4160(10) 0.4797(4) 0.101(5) Uani 1 1 d . . . . .
H66A H 0.1165 0.3981 0.4883 0.152 Uiso 1 1 calc R . . . .
H66B H 0.1546 0.4728 0.4849 0.152 Uiso 1 1 calc R . . . .
H66C H 0.1496 0.4049 0.4488 0.152 Uiso 1 1 calc R . . . .
C67 C 0.1914(7) 0.2842(7) 0.4989(4) 0.108(6) Uani 1 1 d . . . . .
H67A H 0.1573 0.2667 0.5072 0.161 Uiso 1 1 calc R . . . .
H67B H 0.1912 0.2726 0.4682 0.161 Uiso 1 1 calc R . . . .
H67C H 0.2216 0.2565 0.5166 0.161 Uiso 1 1 calc R . . . .
C70 C 0.1266(4) 0.3396(8) 0.6396(3) 0.054(3) Uani 1 1 d . . . . .
C71 C 0.0771(5) 0.2880(8) 0.6386(5) 0.082(4) Uani 1 1 d . . . . .
C72 C 0.0406(6) 0.3247(11) 0.6676(6) 0.124(6) Uani 1 1 d . . . . .
H72A H 0.0321 0.3792 0.6584 0.187 Uiso 1 1 calc R . . . .
H72B H 0.0070 0.2943 0.6653 0.187 Uiso 1 1 calc R . . . .
H72C H 0.0593 0.3244 0.6978 0.187 Uiso 1 1 calc R . . . .
C73 C 0.0909(7) 0.2046(10) 0.6518(8) 0.165(10) Uani 1 1 d . . . . .
H73A H 0.0575 0.1739 0.6506 0.247 Uiso 1 1 calc R . . . .
H73B H 0.1131 0.1814 0.6321 0.247 Uiso 1 1 calc R . . . .
H73C H 0.1111 0.2038 0.6815 0.247 Uiso 1 1 calc R . . . .
C74 C 0.0485(7) 0.2907(13) 0.5918(7) 0.172(10) Uani 1 1 d . . . . .
H74A H 0.0396 0.3455 0.5835 0.258 Uiso 1 1 calc R . . . .
H74B H 0.0722 0.2687 0.5728 0.258 Uiso 1 1 calc R . . . .
H74C H 0.0151 0.2596 0.5888 0.258 Uiso 1 1 calc R . . . .
C77 C 0.0829(6) 0.6147(8) 0.5889(4) 0.095(4) Uani 1 1 d . U . . .
C89 C 0.2290(5) 0.6449(10) 0.6123(4) 0.073(4) Uani 1 1 d . U . . .
C90 C 0.2686(6) 0.6841(10) 0.5866(4) 0.097(4) Uani 1 1 d D U . . .
C96 C 0.1297(4) 0.8286(7) 0.6985(4) 0.055(3) Uani 1 1 d . . . . .
C97 C 0.1056(5) 0.9095(7) 0.6837(4) 0.068(3) Uani 1 1 d . . . . .
C98 C 0.1187(9) 0.9280(8) 0.6391(5) 0.141(8) Uani 1 1 d . . . . .
H98A H 0.1038 0.8866 0.6187 0.211 Uiso 1 1 calc R . . . .
H98B H 0.1026 0.9788 0.6292 0.211 Uiso 1 1 calc R . . . .
H98C H 0.1580 0.9305 0.6406 0.211 Uiso 1 1 calc R . . . .
C99 C 0.0448(5) 0.9021(8) 0.6804(7) 0.146(9) Uani 1 1 d . . . . .
H99A H 0.0313 0.8611 0.6593 0.219 Uiso 1 1 calc R . . . .
H99B H 0.0360 0.8880 0.7089 0.219 Uiso 1 1 calc R . . . .
H99C H 0.0276 0.9525 0.6710 0.219 Uiso 1 1 calc R . . . .
C100 C 0.1281(5) 0.9725(6) 0.7162(5) 0.084(4) Uani 1 1 d . . . . .
H10A H 0.1193 0.9594 0.7447 0.125 Uiso 1 1 calc R . . . .
H10B H 0.1675 0.9752 0.7181 0.125 Uiso 1 1 calc R . . . .
H10C H 0.1122 1.0236 0.7066 0.125 Uiso 1 1 calc R . . . .
C103 C 0.0749(4) 0.6499(6) 0.7357(4) 0.050(3) Uani 1 1 d . . . . .
C104 C 0.0175(5) 0.6230(8) 0.7419(6) 0.084(4) Uani 1 1 d . . . . .
C105 C 0.0024(6) 0.5533(11) 0.7131(6) 0.137(7) Uani 1 1 d . . . . .
H10D H 0.0034 0.5680 0.6829 0.206 Uiso 1 1 calc R . . . .
H10E H 0.0281 0.5104 0.7218 0.206 Uiso 1 1 calc R . . . .
H10F H -0.0342 0.5359 0.7158 0.206 Uiso 1 1 calc R . . . .
C106 C -0.0195(5) 0.6938(11) 0.7254(6) 0.142(8) Uani 1 1 d . . . . .
H10G H -0.0095 0.7394 0.7443 0.213 Uiso 1 1 calc R . . . .
H10H H -0.0149 0.7070 0.6957 0.213 Uiso 1 1 calc R . . . .
H10I H -0.0573 0.6799 0.7258 0.213 Uiso 1 1 calc R . . . .
C107 C 0.0171(5) 0.6057(9) 0.7897(6) 0.106(6) Uani 1 1 d . . . . .
H10J H 0.0272 0.6534 0.8069 0.159 Uiso 1 1 calc R . . . .
H10K H -0.0193 0.5891 0.7936 0.159 Uiso 1 1 calc R . . . .
H10L H 0.0430 0.5636 0.7995 0.159 Uiso 1 1 calc R . . . .
C110 C 0.1816(5) 0.7983(7) 0.8615(4) 0.060(3) Uani 1 1 d . U . . .
C111 C 0.1599(6) 0.8574(8) 0.8900(5) 0.089(3) Uani 1 1 d . U . . .
C112 C 0.1267(7) 0.9191(9) 0.8628(5) 0.111(4) Uani 1 1 d . U . . .
H11A H 0.1494 0.9467 0.8449 0.166 Uiso 1 1 calc R . . . .
H11B H 0.0963 0.8937 0.8440 0.166 Uiso 1 1 calc R . . . .
H11C H 0.1127 0.9571 0.8818 0.166 Uiso 1 1 calc R . . . .
C113 C 0.1274(7) 0.8149(10) 0.9172(6) 0.123(4) Uani 1 1 d . U . . .
H11D H 0.1127 0.8522 0.9362 0.185 Uiso 1 1 calc R . . . .
H11E H 0.0976 0.7877 0.8988 0.185 Uiso 1 1 calc R . . . .
H11F H 0.1502 0.7761 0.9350 0.185 Uiso 1 1 calc R . . . .
C114 C 0.2065(7) 0.8973(9) 0.9183(6) 0.119(4) Uani 1 1 d . U . . .
H11G H 0.2283 0.9259 0.9001 0.179 Uiso 1 1 calc R . . . .
H11H H 0.1925 0.9344 0.9378 0.179 Uiso 1 1 calc R . . . .
H11I H 0.2289 0.8576 0.9356 0.179 Uiso 1 1 calc R . . . .
C117 C 0.2897(5) 0.7832(7) 0.7963(4) 0.059(2) Uani 1 1 d . U . . .
C118 C 0.3318(5) 0.8362(8) 0.7808(5) 0.092(3) Uani 1 1 d D U . . .
Cr1 Cr 0.26329(6) 0.67064(10) 0.86090(5) 0.0452(4) Uani 0.75 1 d . . P B 1
Cr2 Cr 0.33028(8) 0.50171(13) 0.88896(5) 0.0628(6) Uani 0.75 1 d . U P B 1
Cr3 Cr 0.35369(6) 0.33505(10) 0.83743(5) 0.0392(4) Uani 0.75 1 d . U P B 1
Cr4 Cr 0.31984(7) 0.26637(11) 0.73542(5) 0.0463(4) Uani 0.75 1 d . . P B 1
Cr5 Cr 0.24721(6) 0.33949(9) 0.64434(5) 0.0369(4) Uani 0.75 1 d . . P B 1
Cr6 Cr 0.16746(8) 0.49632(11) 0.62129(5) 0.0579(5) Uani 0.75 1 d . . P B 1
Cr7 Cr 0.15015(6) 0.66725(10) 0.67141(5) 0.0424(4) Uani 0.75 1 d . . P B 1
Cr8 Cr 0.17521(6) 0.72946(10) 0.77429(5) 0.0425(4) Uani 0.75 1 d . . P B 1
F1 F 0.3003(14) 0.5771(14) 0.8477(7) 0.037(6) Uani 0.625 1 d . U P B 1
F2 F 0.3081(4) 0.4185(5) 0.8482(3) 0.0351(6) Uani 0.625 1 d . U P B 1
F3 F 0.3386(8) 0.3462(9) 0.7768(3) 0.0351(6) Uani 0.625 1 d . U P B 1
F4 F 0.2637(5) 0.3269(10) 0.7043(4) 0.0351(6) Uani 0.625 1 d . U P B 1
F5 F 0.2283(5) 0.4445(7) 0.6526(5) 0.029(3) Uani 0.625 1 d . U P B 1
F6 F 0.1636(6) 0.5567(7) 0.6709(4) 0.0397(10) Uani 0.625 1 d . U P B 1
F7 F 0.1940(8) 0.671(3) 0.7266(6) 0.030(6) Uani 0.625 1 d . U P B 1
F8 F 0.2127(8) 0.6491(10) 0.8099(6) 0.031(4) Uani 0.625 1 d . U P B 1
N1T N 0.2461(9) 0.4735(13) 0.7470(9) 0.178(15) Uani 0.573(16) 1 d D U P A 1
H1TA H 0.2649 0.4277 0.7524 0.213 Uiso 0.573(16) 1 calc R . P A 1
H1TB H 0.2306 0.4703 0.7186 0.213 Uiso 0.573(16) 1 calc R . P A 1
C4T C 0.3281(12) 0.5306(19) 0.7239(12) 0.153(15) Uani 0.573(16) 1 d D U P A 1
H4TA H 0.3470 0.4797 0.7303 0.184 Uiso 0.573(16) 1 calc R . P A 1
H4TB H 0.3110 0.5275 0.6930 0.184 Uiso 0.573(16) 1 calc R . P A 1
C6T C 0.1610(15) 0.412(3) 0.7620(12) 0.22(2) Uani 0.573(16) 1 d D U P A 1
H6TA H 0.1764 0.3586 0.7587 0.269 Uiso 0.573(16) 1 calc R . P A 1
H6TB H 0.1397 0.4249 0.7333 0.269 Uiso 0.573(16) 1 calc R . P A 1
C32 C 0.4600(13) 0.1524(18) 0.8043(8) 0.087(11) Uani 0.41(2) 1 d D U P C 1
C33 C 0.4991(14) 0.1868(19) 0.7774(11) 0.111(12) Uani 0.41(2) 1 d D U P C 1
H33A H 0.5314 0.1533 0.7799 0.166 Uiso 0.41(2) 1 calc R . P C 1
H33B H 0.4817 0.1894 0.7469 0.166 Uiso 0.41(2) 1 calc R . P C 1
H33C H 0.5096 0.2400 0.7878 0.166 Uiso 0.41(2) 1 calc R . P C 1
C34 C 0.4909(15) 0.146(2) 0.8498(8) 0.096(11) Uani 0.41(2) 1 d D U P C 1
H34A H 0.5230 0.1129 0.8498 0.144 Uiso 0.41(2) 1 calc R . P C 1
H34B H 0.5022 0.1987 0.8607 0.144 Uiso 0.41(2) 1 calc R . P C 1
H34C H 0.4677 0.1222 0.8687 0.144 Uiso 0.41(2) 1 calc R . P C 1
C35 C 0.4494(17) 0.0691(18) 0.7883(11) 0.108(13) Uani 0.41(2) 1 d D U P C 1
H35A H 0.4837 0.0402 0.7913 0.162 Uiso 0.41(2) 1 calc R . P C 1
H35B H 0.4252 0.0430 0.8056 0.162 Uiso 0.41(2) 1 calc R . P C 1
H35C H 0.4323 0.0699 0.7577 0.162 Uiso 0.41(2) 1 calc R . P C 1
C58 C 0.4073(12) 0.411(2) 0.6055(10) 0.089(8) Uani 0.44(2) 1 d D U P D 1
H58A H 0.3826 0.3827 0.5832 0.133 Uiso 0.44(2) 1 calc R . P D 1
H58B H 0.3905 0.4608 0.6123 0.133 Uiso 0.44(2) 1 calc R . P D 1
H58C H 0.4411 0.4226 0.5948 0.133 Uiso 0.44(2) 1 calc R . P D 1
C59 C 0.4574(12) 0.403(2) 0.6816(10) 0.086(8) Uani 0.44(2) 1 d D U P D 1
H59A H 0.4645 0.3695 0.7074 0.129 Uiso 0.44(2) 1 calc R . P D 1
H59B H 0.4915 0.4144 0.6714 0.129 Uiso 0.44(2) 1 calc R . P D 1
H59C H 0.4409 0.4526 0.6888 0.129 Uiso 0.44(2) 1 calc R . P D 1
C60 C 0.4419(13) 0.2823(13) 0.6346(13) 0.081(7) Uani 0.44(2) 1 d D U P D 1
H60A H 0.4161 0.2571 0.6117 0.121 Uiso 0.44(2) 1 calc R . P D 1
H60B H 0.4763 0.2907 0.6243 0.121 Uiso 0.44(2) 1 calc R . P D 1
H60C H 0.4478 0.2483 0.6603 0.121 Uiso 0.44(2) 1 calc R . P D 1
C78 C 0.0469(17) 0.650(3) 0.5476(13) 0.106(6) Uani 0.487(18) 1 d . U P E 1
C79 C 0.0678(14) 0.711(2) 0.5236(11) 0.126(6) Uani 0.487(18) 1 d . U P E 1
H79A H 0.0900 0.7473 0.5437 0.190 Uiso 0.487(18) 1 calc R . P E 1
H79B H 0.0899 0.6882 0.5037 0.190 Uiso 0.487(18) 1 calc R . P E 1
H79C H 0.0376 0.7407 0.5068 0.190 Uiso 0.487(18) 1 calc R . P E 1
C80 C 0.0141(15) 0.593(2) 0.5243(14) 0.125(6) Uani 0.487(18) 1 d . U P E 1
H80A H 0.0026 0.5548 0.5445 0.187 Uiso 0.487(18) 1 calc R . P E 1
H80B H -0.0179 0.6184 0.5076 0.187 Uiso 0.487(18) 1 calc R . P E 1
H80C H 0.0344 0.5658 0.5045 0.187 Uiso 0.487(18) 1 calc R . P E 1
C83 C 0.0039(17) 0.699(2) 0.5608(12) 0.109(7) Uani 0.487(18) 1 d . U P E 1
H83A H 0.0201 0.7435 0.5781 0.164 Uiso 0.487(18) 1 calc R . P E 1
H83B H -0.0198 0.7184 0.5348 0.164 Uiso 0.487(18) 1 calc R . P E 1
H83C H -0.0173 0.6670 0.5781 0.164 Uiso 0.487(18) 1 calc R . P E 1
C91 C 0.2361(9) 0.707(2) 0.5427(7) 0.132(11) Uani 0.75(3) 1 d D U P F 1
H91A H 0.2057 0.7412 0.5472 0.198 Uiso 0.75(3) 1 calc R . P F 1
H91B H 0.2594 0.7362 0.5259 0.198 Uiso 0.75(3) 1 calc R . P F 1
H91C H 0.2221 0.6599 0.5268 0.198 Uiso 0.75(3) 1 calc R . P F 1
C92 C 0.3178(11) 0.6311(19) 0.5857(12) 0.164(13) Uani 0.75(3) 1 d D U P F 1
H92A H 0.3354 0.6200 0.6156 0.246 Uiso 0.75(3) 1 calc R . P F 1
H92B H 0.3061 0.5815 0.5710 0.246 Uiso 0.75(3) 1 calc R . P F 1
H92C H 0.3434 0.6578 0.5701 0.246 Uiso 0.75(3) 1 calc R . P F 1
C93 C 0.2897(15) 0.7604(19) 0.6096(10) 0.170(14) Uani 0.75(3) 1 d D U P F 1
H93A H 0.3110 0.7478 0.6380 0.256 Uiso 0.75(3) 1 calc R . P F 1
H93B H 0.3127 0.7882 0.5920 0.256 Uiso 0.75(3) 1 calc R . P F 1
H93C H 0.2591 0.7940 0.6134 0.256 Uiso 0.75(3) 1 calc R . P F 1
C119 C 0.3789(14) 0.785(2) 0.7691(16) 0.111(5) Uani 0.324(12) 1 d D U P G 1
H11J H 0.4058 0.8197 0.7591 0.167 Uiso 0.324(12) 1 calc R . P G 1
H11K H 0.3959 0.7560 0.7948 0.167 Uiso 0.324(12) 1 calc R . P G 1
H11L H 0.3647 0.7482 0.7459 0.167 Uiso 0.324(12) 1 calc R . P G 1
C120 C 0.3164(18) 0.908(2) 0.7509(13) 0.114(5) Uani 0.324(12) 1 d D U P G 1
H12D H 0.3494 0.9336 0.7449 0.171 Uiso 0.324(12) 1 calc R . P G 1
H12E H 0.2947 0.8902 0.7236 0.171 Uiso 0.324(12) 1 calc R . P G 1
H12F H 0.2954 0.9453 0.7653 0.171 Uiso 0.324(12) 1 calc R . P G 1
C200 C 0.3618(17) 0.878(2) 0.8228(8) 0.112(5) Uani 0.324(12) 1 d D U P G 1
H20D H 0.3897 0.9134 0.8151 0.168 Uiso 0.324(12) 1 calc R . P G 1
H20E H 0.3356 0.9088 0.8360 0.168 Uiso 0.324(12) 1 calc R . P G 1
H20F H 0.3787 0.8384 0.8434 0.168 Uiso 0.324(12) 1 calc R . P G 1
Ti1 Ti 0.26329(6) 0.67064(10) 0.86090(5) 0.0452(4) Uani 0.25 1 d D . P B 2
Ti2 Ti 0.33028(8) 0.50171(13) 0.88896(5) 0.0628(6) Uani 0.25 1 d D . P B 2
Ti3 Ti 0.35369(6) 0.33505(10) 0.83743(5) 0.0392(4) Uani 0.25 1 d D . P B 2
Ti4 Ti 0.31984(7) 0.26637(11) 0.73542(5) 0.0463(4) Uani 0.25 1 d D . P B 2
Ti5 Ti 0.24721(6) 0.33949(9) 0.64434(5) 0.0369(4) Uani 0.25 1 d D . P B 2
Ti6 Ti 0.16746(8) 0.49632(11) 0.62129(5) 0.0579(5) Uani 0.25 1 d D . P B 2
Ti7 Ti 0.15015(6) 0.66725(10) 0.67141(5) 0.0424(4) Uani 0.25 1 d D . P B 2
Ti8 Ti 0.17521(6) 0.72946(10) 0.77429(5) 0.0425(4) Uani 0.25 1 d D . P B 2
O1A O 0.308(3) 0.586(3) 0.8509(16) 0.037(6) Uani 0.375 1 d D U P B 2
O2A O 0.3159(8) 0.4285(8) 0.8442(6) 0.0351(6) Uani 0.375 1 d D U P B 2
O3A O 0.3345(16) 0.3469(17) 0.7771(5) 0.0351(6) Uani 0.375 1 d D U P B 2
O4A O 0.2596(9) 0.320(2) 0.7046(6) 0.0351(6) Uani 0.375 1 d D U P B 2
O5A O 0.2340(10) 0.4487(12) 0.6436(13) 0.028(3) Uani 0.375 1 d D U P B 2
O6A O 0.1566(13) 0.5570(11) 0.6694(8) 0.0397(10) Uani 0.375 1 d D U P B 2
O7A O 0.1961(16) 0.685(6) 0.7245(12) 0.030(6) Uani 0.375 1 d D U P B 2
O8A O 0.206(2) 0.653(2) 0.8151(14) 0.030(5) Uani 0.375 1 d D U P B 2
N2T N 0.2407(9) 0.5163(12) 0.7626(11) 0.144(13) Uani 0.427(16) 1 d D U P A 2
H2TA H 0.2516 0.5322 0.7905 0.172 Uiso 0.427(16) 1 calc R . P A 2
H2TB H 0.2196 0.5564 0.7499 0.172 Uiso 0.427(16) 1 calc R . P A 2
C1 C 0.3237(8) 0.8250(14) 0.7301(6) 0.093(6) Uani 0.676(12) 1 d D U P G 2
H1A H 0.3498 0.8578 0.7181 0.139 Uiso 0.676(12) 1 calc R . P G 2
H1B H 0.3293 0.7695 0.7233 0.139 Uiso 0.676(12) 1 calc R . P G 2
H1C H 0.2868 0.8407 0.7173 0.139 Uiso 0.676(12) 1 calc R . P G 2
C2 C 0.3132(9) 0.9221(11) 0.7883(9) 0.114(5) Uani 0.676(12) 1 d D U P G 2
H2A H 0.3388 0.9595 0.7789 0.170 Uiso 0.676(12) 1 calc R . P G 2
H2B H 0.2770 0.9309 0.7715 0.170 Uiso 0.676(12) 1 calc R . P G 2
H2C H 0.3121 0.9300 0.8192 0.170 Uiso 0.676(12) 1 calc R . P G 2
C3T C 0.3189(15) 0.5833(17) 0.736(2) 0.19(2) Uani 0.427(16) 1 d D U P A 2
H3TA H 0.3237 0.6178 0.7618 0.222 Uiso 0.427(16) 1 calc R . P A 2
H3TB H 0.2962 0.6138 0.7127 0.222 Uiso 0.427(16) 1 calc R . P A 2
C7T C 0.1708(16) 0.442(4) 0.7959(10) 0.19(2) Uani 0.427(16) 1 d D U P A 2
H7TA H 0.1942 0.4125 0.8194 0.232 Uiso 0.427(16) 1 calc R . P A 2
H7TB H 0.1619 0.4921 0.8089 0.232 Uiso 0.427(16) 1 calc R . P A 2
C8 C 0.3895(7) 0.8122(15) 0.8008(9) 0.111(5) Uani 0.676(12) 1 d D U P G 2
H8A H 0.4154 0.8474 0.7901 0.166 Uiso 0.676(12) 1 calc R . P G 2
H8B H 0.3939 0.8162 0.8324 0.166 Uiso 0.676(12) 1 calc R . P G 2
H8C H 0.3962 0.7578 0.7925 0.166 Uiso 0.676(12) 1 calc R . P G 2
C36 C 0.4554(9) 0.1399(14) 0.8128(7) 0.079(7) Uani 0.59(2) 1 d D U P C 2
C37 C 0.4622(12) 0.0973(17) 0.7716(8) 0.097(8) Uani 0.59(2) 1 d D U P C 2
H37A H 0.4291 0.0680 0.7605 0.146 Uiso 0.59(2) 1 calc R . P C 2
H37B H 0.4693 0.1358 0.7498 0.146 Uiso 0.59(2) 1 calc R . P C 2
H37C H 0.4927 0.0606 0.7777 0.146 Uiso 0.59(2) 1 calc R . P C 2
C38 C 0.4376(11) 0.0856(16) 0.8464(9) 0.111(9) Uani 0.59(2) 1 d D U P C 2
H38A H 0.4051 0.0567 0.8333 0.167 Uiso 0.59(2) 1 calc R . P C 2
H38B H 0.4667 0.0482 0.8567 0.167 Uiso 0.59(2) 1 calc R . P C 2
H38C H 0.4296 0.1170 0.8709 0.167 Uiso 0.59(2) 1 calc R . P C 2
C39 C 0.5054(9) 0.1861(15) 0.8312(10) 0.097(8) Uani 0.59(2) 1 d D U P C 2
H39A H 0.4997 0.2129 0.8578 0.146 Uiso 0.59(2) 1 calc R . P C 2
H39B H 0.5363 0.1501 0.8378 0.146 Uiso 0.59(2) 1 calc R . P C 2
H39C H 0.5129 0.2253 0.8099 0.146 Uiso 0.59(2) 1 calc R . P C 2
C58A C 0.4163(10) 0.4455(11) 0.6300(10) 0.083(6) Uani 0.56(2) 1 d D U P D 2
H58D H 0.3847 0.4516 0.6072 0.124 Uiso 0.56(2) 1 calc R . P D 2
H58E H 0.4131 0.4812 0.6541 0.124 Uiso 0.56(2) 1 calc R . P D 2
H58F H 0.4492 0.4582 0.6183 0.124 Uiso 0.56(2) 1 calc R . P D 2
C59A C 0.4688(9) 0.355(2) 0.6813(8) 0.103(8) Uani 0.56(2) 1 d D U P D 2
H59D H 0.4719 0.3007 0.6926 0.154 Uiso 0.56(2) 1 calc R . P D 2
H59E H 0.5012 0.3682 0.6692 0.154 Uiso 0.56(2) 1 calc R . P D 2
H59F H 0.4651 0.3912 0.7050 0.154 Uiso 0.56(2) 1 calc R . P D 2
C60A C 0.4183(11) 0.3089(18) 0.6067(9) 0.090(7) Uani 0.56(2) 1 d D U P D 2
H60D H 0.3847 0.3180 0.5864 0.135 Uiso 0.56(2) 1 calc R . P D 2
H60E H 0.4493 0.3214 0.5925 0.135 Uiso 0.56(2) 1 calc R . P D 2
H60F H 0.4202 0.2535 0.6157 0.135 Uiso 0.56(2) 1 calc R . P D 2
C82 C 0.0208(15) 0.620(2) 0.5637(11) 0.102(7) Uani 0.513(18) 1 d . U P E 2
C84 C 0.0420(15) 0.610(3) 0.5144(12) 0.126(6) Uani 0.513(18) 1 d . U P E 2
H84A H 0.0581 0.5577 0.5124 0.189 Uiso 0.513(18) 1 calc R . P E 2
H84B H 0.0109 0.6159 0.4910 0.189 Uiso 0.513(18) 1 calc R . P E 2
H84C H 0.0689 0.6507 0.5115 0.189 Uiso 0.513(18) 1 calc R . P E 2
C85 C -0.0132(13) 0.547(2) 0.5699(11) 0.124(6) Uani 0.513(18) 1 d . U P E 2
H85A H 0.0028 0.5005 0.5583 0.186 Uiso 0.513(18) 1 calc R . P E 2
H85B H -0.0139 0.5394 0.6009 0.186 Uiso 0.513(18) 1 calc R . P E 2
H85C H -0.0501 0.5546 0.5544 0.186 Uiso 0.513(18) 1 calc R . P E 2
C86 C -0.0057(16) 0.687(2) 0.5818(11) 0.108(7) Uani 0.513(18) 1 d . U P E 2
H86A H 0.0146 0.7353 0.5787 0.162 Uiso 0.513(18) 1 calc R . P E 2
H86B H -0.0428 0.6924 0.5662 0.162 Uiso 0.513(18) 1 calc R . P E 2
H86C H -0.0066 0.6773 0.6127 0.162 Uiso 0.513(18) 1 calc R . P E 2
C91A C 0.244(3) 0.762(3) 0.568(3) 0.108(10) Uani 0.25(3) 1 d D U P F 2
H91D H 0.2691 0.7875 0.5515 0.163 Uiso 0.25(3) 1 calc R . P F 2
H91E H 0.2097 0.7513 0.5490 0.163 Uiso 0.25(3) 1 calc R . P F 2
H91F H 0.2378 0.7962 0.5919 0.163 Uiso 0.25(3) 1 calc R . P F 2
C92A C 0.286(3) 0.620(3) 0.557(2) 0.094(10) Uani 0.25(3) 1 d D U P F 2
H92D H 0.3009 0.5751 0.5745 0.142 Uiso 0.25(3) 1 calc R . P F 2
H92E H 0.2549 0.6037 0.5358 0.142 Uiso 0.25(3) 1 calc R . P F 2
H92F H 0.3141 0.6419 0.5416 0.142 Uiso 0.25(3) 1 calc R . P F 2
C93A C 0.315(2) 0.718(5) 0.6198(19) 0.106(10) Uani 0.25(3) 1 d D U P F 2
H93D H 0.3355 0.6746 0.6353 0.159 Uiso 0.25(3) 1 calc R . P F 2
H93E H 0.3385 0.7497 0.6048 0.159 Uiso 0.25(3) 1 calc R . P F 2
H93F H 0.2996 0.7509 0.6406 0.159 Uiso 0.25(3) 1 calc R . P F 2
C0BA C 0.4883(19) 0.545(3) 0.5365(15) 0.279(12) Uiso 0.5 1 d D U P H -1
H0BA H 0.4716 0.5306 0.5616 0.418 Uiso 0.5 1 calc R . P H -1
H0BB H 0.5194 0.5103 0.5352 0.418 Uiso 0.5 1 calc R . P H -1
H0BC H 0.5006 0.5997 0.5392 0.418 Uiso 0.5 1 calc R . P H -1
C4EA C 0.428(2) 0.545(2) 0.4197(12) 0.278(12) Uiso 0.5 1 d . U P H -1
H4EA H 0.4380 0.5568 0.3925 0.334 Uiso 0.5 1 calc R . P H -1
C9AA C 0.4648(16) 0.553(2) 0.4578(15) 0.278(12) Uiso 0.5 1 d DG U P H -1
H9AA H 0.5005 0.5704 0.4566 0.334 Uiso 0.5 1 calc R . P H -1
C2BA C 0.4496(15) 0.5359(16) 0.4976(13) 0.278(12) Uiso 0.5 1 d DG U P H -1
C1DA C 0.3972(16) 0.511(2) 0.4993(14) 0.278(12) Uiso 0.5 1 d DG U P H -1
H1DA H 0.3868 0.4990 0.5265 0.333 Uiso 0.5 1 calc R . P H -1
C9 C 0.3600(15) 0.503(2) 0.4613(18) 0.278(12) Uiso 0.5 1 d G U P H -1
H9 H 0.3242 0.4854 0.4624 0.333 Uiso 0.5 1 calc R . P H -1
C4BA C 0.375(2) 0.520(2) 0.4215(15) 0.278(12) Uiso 0.5 1 d G U P H -1
H4BA H 0.3498 0.5143 0.3954 0.334 Uiso 0.5 1 calc R . P H -1
C2AA C 0.042(2) 0.391(3) 1.025(2) 0.292(14) Uiso 0.5 1 d D U P I -1
H2AA H 0.0702 0.4043 1.0496 0.438 Uiso 0.5 1 calc R . P I -1
H2AB H 0.0181 0.3504 1.0342 0.438 Uiso 0.5 1 calc R . P I -1
H2AC H 0.0582 0.3711 1.0009 0.438 Uiso 0.5 1 calc R . P I -1
C9CA C -0.0628(16) 0.523(4) 0.9642(16) 0.290(13) Uiso 0.5 1 d . U P I -1
H9CA H -0.0922 0.5199 0.9407 0.348 Uiso 0.5 1 calc R . P I -1
C0AA C -0.050(2) 0.594(3) 0.9855(19) 0.290(13) Uiso 0.5 1 d G U P I -1
H0AA H -0.0708 0.6398 0.9766 0.348 Uiso 0.5 1 calc R . P I -1
C54 C -0.007(2) 0.598(3) 1.0198(17) 0.290(13) Uiso 0.5 1 d G U P I -1
H54 H 0.0015 0.6469 1.0344 0.348 Uiso 0.5 1 calc R . P I -1
C1AA C 0.0232(19) 0.531(3) 1.0329(14) 0.290(13) Uiso 0.5 1 d DG U P I -1
H1AA H 0.0525 0.5341 1.0564 0.348 Uiso 0.5 1 calc R . P I -1
C6CA C 0.0105(17) 0.460(3) 1.0116(15) 0.290(13) Uiso 0.5 1 d DG U P I -1
C7CA C -0.0325(18) 0.456(3) 0.9773(16) 0.290(13) Uiso 0.5 1 d DG U P I -1
H7CA H -0.0412 0.4071 0.9627 0.348 Uiso 0.5 1 calc R . P I -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
O1 C3 1.217(15) . ?
O1 Cr1 1.971(8) . ?
O1 Ti1 1.971(8) . ?
O2 C3 1.265(18) . ?
O2 Cr2 1.992(9) . ?
O2 Ti2 1.992(9) . ?
O8 C10 1.245(15) . ?
O8 Cr1 1.967(7) . ?
O8 Ti1 1.967(7) . ?
O9 C10 1.232(14) . ?
O9 Cr2 1.963(8) . ?
O9 Ti2 1.963(8) . ?
O15 C17 1.256(11) . ?
O15 Cr2 1.960(8) . ?
O15 Ti2 1.960(8) . ?
O16 C17 1.253(11) . ?
O16 Cr3 1.954(7) . ?
O16 Ti3 1.954(7) . ?
O22 C24 1.244(13) . ?
O22 Cr2 1.976(8) . ?
O22 Ti2 1.976(8) . ?
O23 C24 1.224(12) . ?
O23 Cr3 1.982(7) . ?
O23 Ti3 1.982(7) . ?
O29 C31 1.220(12) . ?
O29 Cr3 1.991(7) . ?
O29 Ti3 1.991(7) . ?
O30 C31 1.254(12) . ?
O30 Cr4 1.983(7) . ?
O30 Ti4 1.983(7) . ?
O40 C42 1.229(12) . ?
O40 Cr3 1.973(7) . ?
O40 Ti3 1.973(7) . ?
O41 C42 1.252(11) . ?
O41 Cr4 1.977(7) . ?
O41 Ti4 1.977(7) . ?
O47 C49 1.253(11) . ?
O47 Cr5 1.997(7) . ?
O47 Ti5 1.997(7) . ?
O48 C49 1.211(11) . ?
O48 Cr4 2.017(7) . ?
O48 Ti4 2.017(7) . ?
O54 C56 1.257(11) . ?
O54 Cr5 1.975(6) . ?
O54 Ti5 1.975(6) . ?
O55 C56 1.239(12) . ?
O55 Cr4 1.980(7) . ?
O55 Ti4 1.980(7) . ?
O61 C63 1.253(12) . ?
O61 Cr6 2.003(7) . ?
O61 Ti6 2.003(7) . ?
O62 C63 1.229(11) . ?
O62 Cr5 1.998(6) . ?
O62 Ti5 1.998(6) . ?
O68 C70 1.244(13) . ?
O68 Cr6 1.974(9) . ?
O68 Ti6 1.974(9) . ?
O69 C70 1.245(12) . ?
O69 Cr5 1.982(7) . ?
O69 Ti5 1.982(7) . ?
O75 C77 1.217(13) . ?
O75 Cr7 1.971(7) . ?
O75 Ti7 1.971(7) . ?
O76 C77 1.270(14) . ?
O76 Cr6 2.003(8) . ?
O76 Ti6 2.003(8) . ?
O87 C89 1.279(14) . ?
O87 Cr7 1.967(7) . ?
O87 Ti7 1.967(7) . ?
O88 C89 1.260(15) . ?
O88 Cr6 1.957(10) . ?
O88 Ti6 1.957(10) . ?
O94 C96 1.222(12) . ?
O94 Cr7 1.982(7) . ?
O94 Ti7 1.982(7) . ?
O95 C96 1.236(12) . ?
O95 Cr8 1.977(8) . ?
O95 Ti8 1.977(8) . ?
O101 C103 1.247(12) . ?
O101 Cr8 1.967(7) . ?
O101 Ti8 1.967(7) . ?
O102 C103 1.241(13) . ?
O102 Cr7 1.979(7) . ?
O102 Ti7 1.979(7) . ?
O108 C110 1.246(13) . ?
O108 Cr1 1.967(7) . ?
O108 Ti1 1.967(7) . ?
O109 C110 1.248(13) . ?
O109 Cr8 1.985(7) . ?
O109 Ti8 1.985(7) . ?
O115 C117 1.253(13) . ?
O115 Cr1 1.967(7) . ?
O115 Ti1 1.967(7) . ?
O116 C117 1.254(13) . ?
O116 Cr8 1.962(7) . ?
O116 Ti8 1.962(7) . ?
C3 C4 1.53(2) . ?
C4 C5 1.68(3) . ?
C4 C6 1.43(3) . ?
C4 C7 1.42(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5T H5TA 0.9800 . ?
C5T H5TB 0.9800 . ?
C5T H5TC 0.9800 . ?
C5T H5TD 0.9800 . ?
C5T H5TE 0.9800 . ?
C5T H5TF 0.9800 . ?
C5T C4T 1.342(15) . ?
C5T C3T 1.358(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C8T H8TD 0.9800 . ?
C8T H8TE 0.9800 . ?
C8T H8TF 0.9800 . ?
C8T C6T 1.366(15) . ?
C8T C7T 1.355(16) . ?
C10 C11 1.509(18) . ?
C11 C12 1.52(2) . ?
C11 C13 1.48(2) . ?
C11 C14 1.50(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.512(14) . ?
C18 C19 1.509(18) . ?
C18 C20 1.546(18) . ?
C18 C21 1.466(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 C25 1.501(14) . ?
C25 C26 1.428(19) . ?
C25 C27 1.548(19) . ?
C25 C28 1.505(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 N1T 1.341(10) . ?
C30 C4T 1.346(14) . ?
C30 N2T 1.341(10) . ?
C30 C3T 1.345(16) . ?
C31 C32 1.50(4) . ?
C31 C36 1.55(3) . ?
C42 C43 1.526(15) . ?
C43 C44 1.534(19) . ?
C43 C45 1.50(2) . ?
C43 C46 1.448(18) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 N1T 1.342(10) . ?
C48 C6T 1.350(15) . ?
C48 N2T 1.341(10) . ?
C48 C7T 1.355(16) . ?
C49 C50 1.518(14) . ?
C50 C51 1.452(17) . ?
C50 C52 1.511(19) . ?
C50 C53 1.455(17) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C56 C57 1.537(13) . ?
C57 C58 1.518(16) . ?
C57 C59 1.510(16) . ?
C57 C60 1.519(15) . ?
C57 C58A 1.515(15) . ?
C57 C59A 1.515(15) . ?
C57 C60A 1.517(15) . ?
C63 C64 1.512(13) . ?
C64 C65 1.496(17) . ?
C64 C66 1.524(16) . ?
C64 C67 1.521(15) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C70 C71 1.515(16) . ?
C71 C72 1.523(18) . ?
C71 C73 1.50(2) . ?
C71 C74 1.52(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C77 C78 1.57(4) . ?
C77 C82 1.62(3) . ?
C89 C90 1.530(18) . ?
C90 C91 1.527(16) . ?
C90 C92 1.529(16) . ?
C90 C93 1.532(17) . ?
C90 C91A 1.527(19) . ?
C90 C92A 1.533(19) . ?
C90 C93A 1.529(19) . ?
C96 C97 1.539(15) . ?
C97 C98 1.52(2) . ?
C97 C99 1.517(18) . ?
C97 C100 1.515(16) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C103 C104 1.552(15) . ?
C104 C105 1.49(2) . ?
C104 C106 1.552(19) . ?
C104 C107 1.53(2) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C110 C111 1.500(15) . ?
C111 C112 1.51(2) . ?
C111 C113 1.46(2) . ?
C111 C114 1.504(19) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C117 C118 1.526(17) . ?
C118 C119 1.554(16) . ?
C118 C120 1.541(16) . ?
C118 C200 1.570(16) . ?
C118 C1 1.574(14) . ?
C118 C2 1.560(15) . ?
C118 C8 1.531(15) . ?
Cr1 F1 1.917(12) . ?
Cr1 F8 1.900(11) . ?
Cr2 F1 1.881(13) . ?
Cr2 F2 1.920(10) . ?
Cr3 F2 1.884(9) . ?
Cr3 F3 1.877(11) . ?
Cr4 F3 1.878(12) . ?
Cr4 F4 1.877(10) . ?
Cr5 F4 1.861(11) . ?
Cr5 F5 1.872(11) . ?
Cr6 F5 1.885(11) . ?
Cr6 F6 1.873(11) . ?
Cr7 F6 1.905(11) . ?
Cr7 F7 1.885(13) . ?
Cr8 F7 1.911(12) . ?
Cr8 F8 1.906(12) . ?
N1T H1TA 0.9100 . ?
N1T H1TB 0.9100 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C32 C33 1.509(17) . ?
C32 C34 1.507(17) . ?
C32 C35 1.508(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C78 C79 1.43(6) . ?
C78 C80 1.39(6) . ?
C78 C83 1.47(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C200 H20D 0.9800 . ?
C200 H20E 0.9800 . ?
C200 H20F 0.9800 . ?
Ti1 Ti2 3.363(3) . ?
Ti1 Ti8 3.347(2) . ?
Ti1 O1A 1.883(18) . ?
Ti1 O8A 1.883(18) . ?
Ti2 Ti3 3.352(3) . ?
Ti2 O1A 1.882(18) . ?
Ti2 O2A 1.860(14) . ?
Ti3 Ti4 3.366(2) . ?
Ti3 O2A 1.876(13) . ?
Ti3 O3A 1.877(17) . ?
Ti4 Ti5 3.350(2) . ?
Ti4 O3A 1.881(17) . ?
Ti4 O4A 1.883(16) . ?
Ti5 Ti6 3.333(2) . ?
Ti5 O4A 1.887(16) . ?
Ti5 O5A 1.882(17) . ?
Ti6 Ti7 3.357(2) . ?
Ti6 O5A 1.880(17) . ?
Ti6 O6A 1.879(16) . ?
Ti7 Ti8 3.341(2) . ?
Ti7 O6A 1.879(17) . ?
Ti7 O7A 1.879(18) . ?
Ti8 O7A 1.879(18) . ?
Ti8 O8A 1.885(18) . ?
N2T H2TA 0.9100 . ?
N2T H2TB 0.9100 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C36 C37 1.510(16) . ?
C36 C38 1.517(16) . ?
C36 C39 1.509(16) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C82 C84 1.72(6) . ?
C82 C85 1.53(5) . ?
C82 C86 1.48(4) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C0BA H0BA 0.9800 . ?
C0BA H0BB 0.9800 . ?
C0BA H0BC 0.9800 . ?
C0BA C2BA 1.432(13) . ?
C4EA H4EA 0.9500 . ?
C4EA C9AA 1.3900 . ?
C4EA C4BA 1.3900 . ?
C9AA H9AA 0.9500 . ?
C9AA C2BA 1.3900 . ?
C2BA C1DA 1.3900 . ?
C1DA H1DA 0.9500 . ?
C1DA C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C4BA 1.3900 . ?
C4BA H4BA 0.9500 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C2AA C6CA 1.433(13) . ?
C9CA H9CA 0.9500 . ?
C9CA C0AA 1.3900 . ?
C9CA C7CA 1.3900 . ?
C0AA H0AA 0.9500 . ?
C0AA C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C1AA 1.3900 . ?
C1AA H1AA 0.9500 . ?
C1AA C6CA 1.3900 . ?
C6CA C7CA 1.3900 . ?
C7CA H7CA 0.9500 . ?

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
C3 O1 Cr1 133.9(10) . . ?
C3 O1 Ti1 133.9(10) . . ?
C3 O2 Cr2 134.0(8) . . ?
C3 O2 Ti2 134.0(8) . . ?
C10 O8 Cr1 135.0(7) . . ?
C10 O8 Ti1 135.0(7) . . ?
C10 O9 Cr2 133.9(10) . . ?
C10 O9 Ti2 133.9(10) . . ?
C17 O15 Cr2 134.1(7) . . ?
C17 O15 Ti2 134.1(7) . . ?
C17 O16 Cr3 134.9(6) . . ?
C17 O16 Ti3 134.9(6) . . ?
C24 O22 Cr2 135.1(7) . . ?
C24 O22 Ti2 135.1(7) . . ?
C24 O23 Cr3 135.0(8) . . ?
C24 O23 Ti3 135.0(8) . . ?
C31 O29 Cr3 134.8(7) . . ?
C31 O29 Ti3 134.8(7) . . ?
C31 O30 Cr4 133.9(7) . . ?
C31 O30 Ti4 133.9(7) . . ?
C42 O40 Cr3 134.6(7) . . ?
C42 O40 Ti3 134.6(7) . . ?
C42 O41 Cr4 134.5(7) . . ?
C42 O41 Ti4 134.5(7) . . ?
C49 O47 Cr5 135.5(7) . . ?
C49 O47 Ti5 135.5(7) . . ?
C49 O48 Cr4 133.9(7) . . ?
C49 O48 Ti4 133.9(7) . . ?
C56 O54 Cr5 132.3(6) . . ?
C56 O54 Ti5 132.3(6) . . ?
C56 O55 Cr4 134.7(6) . . ?
C56 O55 Ti4 134.7(6) . . ?
C63 O61 Cr6 133.7(7) . . ?
C63 O61 Ti6 133.7(7) . . ?
C63 O62 Cr5 131.9(6) . . ?
C63 O62 Ti5 131.9(6) . . ?
C70 O68 Cr6 130.5(7) . . ?
C70 O68 Ti6 130.5(7) . . ?
C70 O69 Cr5 135.6(8) . . ?
C70 O69 Ti5 135.6(8) . . ?
C77 O75 Cr7 136.2(8) . . ?
C77 O75 Ti7 136.2(8) . . ?
C77 O76 Cr6 129.2(8) . . ?
C77 O76 Ti6 129.2(8) . . ?
C89 O87 Cr7 128.8(8) . . ?
C89 O87 Ti7 128.8(8) . . ?
C89 O88 Cr6 135.7(7) . . ?
C89 O88 Ti6 135.7(7) . . ?
C96 O94 Cr7 131.2(8) . . ?
C96 O94 Ti7 131.2(8) . . ?
C96 O95 Cr8 134.1(7) . . ?
C96 O95 Ti8 134.1(7) . . ?
C103 O101 Cr8 130.0(7) . . ?
C103 O101 Ti8 130.0(7) . . ?
C103 O102 Cr7 135.1(7) . . ?
C103 O102 Ti7 135.1(7) . . ?
C110 O108 Cr1 135.0(7) . . ?
C110 O108 Ti1 135.0(7) . . ?
C110 O109 Cr8 129.8(7) . . ?
C110 O109 Ti8 129.8(7) . . ?
C117 O115 Cr1 129.8(7) . . ?
C117 O115 Ti1 129.8(7) . . ?
C117 O116 Cr8 134.6(8) . . ?
C117 O116 Ti8 134.6(8) . . ?
O1 C3 O2 124.1(13) . . ?
O1 C3 C4 115.5(16) . . ?
O2 C3 C4 120.3(14) . . ?
C3 C4 C5 105.0(14) . . ?
C6 C4 C3 110.2(19) . . ?
C6 C4 C5 104.4(17) . . ?
C7 C4 C3 112.4(15) . . ?
C7 C4 C5 104.9(19) . . ?
C7 C4 C6 118.5(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H5TA C5T H5TB 109.5 . . ?
H5TA C5T H5TC 109.5 . . ?
H5TB C5T H5TC 109.5 . . ?
H5TD C5T H5TE 109.5 . . ?
H5TD C5T H5TF 109.5 . . ?
H5TE C5T H5TF 109.5 . . ?
C4T C5T H5TA 109.5 . . ?
C4T C5T H5TB 109.5 . . ?
C4T C5T H5TC 109.5 . . ?
C3T C5T H5TD 109.5 . . ?
C3T C5T H5TE 109.5 . . ?
C3T C5T H5TF 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
H8TD C8T H8TE 109.5 . . ?
H8TD C8T H8TF 109.5 . . ?
H8TE C8T H8TF 109.5 . . ?
C6T C8T H8TA 109.5 . . ?
C6T C8T H8TB 109.5 . . ?
C6T C8T H8TC 109.5 . . ?
C7T C8T H8TD 109.5 . . ?
C7T C8T H8TE 109.5 . . ?
C7T C8T H8TF 109.5 . . ?
O8 C10 C11 116.5(13) . . ?
O9 C10 O8 124.8(12) . . ?
O9 C10 C11 118.7(14) . . ?
C10 C11 C12 113.0(14) . . ?
C13 C11 C10 105.0(15) . . ?
C13 C11 C12 111.3(16) . . ?
C13 C11 C14 106.6(15) . . ?
C14 C11 C10 112.2(14) . . ?
C14 C11 C12 108.6(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O15 C17 C18 116.7(10) . . ?
O16 C17 O15 124.6(9) . . ?
O16 C17 C18 118.6(10) . . ?
C17 C18 C20 105.0(10) . . ?
C19 C18 C17 110.1(10) . . ?
C19 C18 C20 108.9(13) . . ?
C21 C18 C17 113.0(11) . . ?
C21 C18 C19 109.3(13) . . ?
C21 C18 C20 110.5(13) . . ?
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 . . ?
O22 C24 C25 117.1(11) . . ?
O23 C24 O22 124.1(10) . . ?
O23 C24 C25 118.8(12) . . ?
C24 C25 C27 105.6(10) . . ?
C24 C25 C28 110.6(12) . . ?
C26 C25 C24 112.5(12) . . ?
C26 C25 C27 112.7(14) . . ?
C26 C25 C28 109.3(12) . . ?
C28 C25 C27 105.9(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H30B C30 H30A 105.2 . . ?
H30C C30 H30D 104.8 . . ?
N1T C30 H30B 103.4 . . ?
N1T C30 H30A 103.4 . . ?
N1T C30 C4T 135.1(15) . . ?
C4T C30 H30B 103.4 . . ?
C4T C30 H30A 103.4 . . ?
N2T C30 H30C 102.0 . . ?
N2T C30 H30D 102.0 . . ?
N2T C30 C3T 140.1(16) . . ?
C3T C30 H30C 102.0 . . ?
C3T C30 H30D 102.0 . . ?
O29 C31 O30 124.9(9) . . ?
O29 C31 C32 121.3(13) . . ?
O29 C31 C36 115.0(11) . . ?
O30 C31 C32 113.5(13) . . ?
O30 C31 C36 119.6(12) . . ?
O40 C42 O41 125.0(10) . . ?
O40 C42 C43 118.0(10) . . ?
O41 C42 C43 116.9(10) . . ?
C42 C43 C44 107.8(12) . . ?
C45 C43 C42 107.6(11) . . ?
C45 C43 C44 96.1(13) . . ?
C46 C43 C42 112.8(12) . . ?
C46 C43 C44 109.1(13) . . ?
C46 C43 C45 121.5(15) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H48A C48 H48B 105.2 . . ?
H48C C48 H48D 104.9 . . ?
N1T C48 H48A 103.3 . . ?
N1T C48 H48B 103.3 . . ?
N1T C48 C6T 135.5(15) . . ?
C6T C48 H48A 103.3 . . ?
C6T C48 H48B 103.3 . . ?
N2T C48 H48C 102.4 . . ?
N2T C48 H48D 102.4 . . ?
N2T C48 C7T 139(2) . . ?
C7T C48 H48C 102.4 . . ?
C7T C48 H48D 102.4 . . ?
O47 C49 C50 118.1(9) . . ?
O48 C49 O47 124.0(10) . . ?
O48 C49 C50 117.7(9) . . ?
C51 C50 C49 111.9(11) . . ?
C51 C50 C52 104.1(13) . . ?
C51 C50 C53 112.0(13) . . ?
C52 C50 C49 106.0(11) . . ?
C53 C50 C49 112.4(10) . . ?
C53 C50 C52 110.0(14) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O54 C56 C57 116.3(10) . . ?
O55 C56 O54 125.8(9) . . ?
O55 C56 C57 117.9(9) . . ?
C58 C57 C56 111.0(14) . . ?
C58 C57 C60 109(2) . . ?
C59 C57 C56 107.4(15) . . ?
C59 C57 C58 111(2) . . ?
C59 C57 C60 112(2) . . ?
C60 C57 C56 106.3(13) . . ?
C58A C57 C56 108.3(12) . . ?
C58A C57 C60A 106.7(17) . . ?
C59A C57 C56 111.2(14) . . ?
C59A C57 C58A 107.4(18) . . ?
C59A C57 C60A 116.7(17) . . ?
C60A C57 C56 106.2(11) . . ?
O61 C63 C64 117.5(9) . . ?
O62 C63 O61 124.7(9) . . ?
O62 C63 C64 117.6(9) . . ?
C63 C64 C66 112.0(10) . . ?
C63 C64 C67 108.1(9) . . ?
C65 C64 C63 107.3(10) . . ?
C65 C64 C66 110.4(11) . . ?
C65 C64 C67 109.2(12) . . ?
C67 C64 C66 109.8(12) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O68 C70 O69 125.0(10) . . ?
O68 C70 C71 117.8(11) . . ?
O69 C70 C71 117.1(11) . . ?
C70 C71 C72 108.7(11) . . ?
C70 C71 C74 104.9(12) . . ?
C73 C71 C70 112.9(12) . . ?
C73 C71 C72 110.8(15) . . ?
C73 C71 C74 110.2(16) . . ?
C74 C71 C72 109.1(14) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O75 C77 O76 125.8(11) . . ?
O75 C77 C78 112.8(18) . . ?
O75 C77 C82 120.3(14) . . ?
O76 C77 C78 119.4(16) . . ?
O76 C77 C82 109.9(16) . . ?
O87 C89 C90 117.3(14) . . ?
O88 C89 O87 125.4(11) . . ?
O88 C89 C90 116.8(12) . . ?
C89 C90 C93 108.9(14) . . ?
C89 C90 C92A 107(2) . . ?
C89 C90 C93A 107(3) . . ?
C91 C90 C89 106.8(13) . . ?
C91 C90 C92 116.7(17) . . ?
C91 C90 C93 107.0(18) . . ?
C92 C90 C89 110.4(15) . . ?
C92 C90 C93 107(2) . . ?
C91A C90 C89 109(3) . . ?
C91A C90 C92A 121(4) . . ?
C91A C90 C93A 98(4) . . ?
C93A C90 C92A 114(4) . . ?
O94 C96 O95 125.6(11) . . ?
O94 C96 C97 117.0(11) . . ?
O95 C96 C97 117.4(10) . . ?
C98 C97 C96 109.0(11) . . ?
C98 C97 C99 108.8(14) . . ?
C99 C97 C96 106.7(11) . . ?
C100 C97 C96 110.2(9) . . ?
C100 C97 C98 110.8(12) . . ?
C100 C97 C99 111.2(12) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O101 C103 C104 117.2(11) . . ?
O102 C103 O101 125.7(9) . . ?
O102 C103 C104 117.0(11) . . ?
C105 C104 C103 107.8(12) . . ?
C105 C104 C106 109.7(15) . . ?
C105 C104 C107 113.3(14) . . ?
C106 C104 C103 104.2(11) . . ?
C107 C104 C103 109.5(11) . . ?
C107 C104 C106 111.9(13) . . ?
C104 C105 H10D 109.5 . . ?
C104 C105 H10E 109.5 . . ?
C104 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C104 C106 H10G 109.5 . . ?
C104 C106 H10H 109.5 . . ?
C104 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C104 C107 H10J 109.5 . . ?
C104 C107 H10K 109.5 . . ?
C104 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
O108 C110 O109 125.4(10) . . ?
O108 C110 C111 117.3(12) . . ?
O109 C110 C111 117.4(12) . . ?
C110 C111 C112 110.6(12) . . ?
C110 C111 C114 109.1(12) . . ?
C113 C111 C110 107.8(12) . . ?
C113 C111 C112 111.2(14) . . ?
C113 C111 C114 109.3(14) . . ?
C114 C111 C112 108.8(13) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
O115 C117 O116 125.3(11) . . ?
O115 C117 C118 118.1(11) . . ?
O116 C117 C118 116.6(11) . . ?
C117 C118 C119 110(2) . . ?
C117 C118 C120 123(2) . . ?
C117 C118 C200 105.1(18) . . ?
C117 C118 C1 105.6(12) . . ?
C117 C118 C2 105.2(12) . . ?
C117 C118 C8 111.7(13) . . ?
C119 C118 C200 99.9(14) . . ?
C120 C118 C119 115(3) . . ?
C120 C118 C200 100.7(15) . . ?
C2 C118 C1 105.8(15) . . ?
C8 C118 C1 109.5(16) . . ?
C8 C118 C2 118.2(16) . . ?
O8 Cr1 O1 91.7(4) . . ?
O108 Cr1 O1 86.0(3) . . ?
O108 Cr1 O8 87.2(3) . . ?
O115 Cr1 O1 87.5(4) . . ?
O115 Cr1 O8 178.4(3) . . ?
O115 Cr1 O108 91.4(3) . . ?
F1 Cr1 O1 93.0(11) . . ?
F1 Cr1 O8 90.4(8) . . ?
F1 Cr1 O108 177.4(6) . . ?
F1 Cr1 O115 90.9(8) . . ?
F8 Cr1 O1 176.8(8) . . ?
F8 Cr1 O8 91.5(7) . . ?
F8 Cr1 O108 94.6(7) . . ?
F8 Cr1 O115 89.3(7) . . ?
F8 Cr1 F1 86.6(13) . . ?
O9 Cr2 O2 91.1(4) . . ?
O9 Cr2 O22 88.0(4) . . ?
O15 Cr2 O2 85.5(4) . . ?
O15 Cr2 O9 176.2(4) . . ?
O15 Cr2 O22 90.0(4) . . ?
O22 Cr2 O2 85.8(4) . . ?
F1 Cr2 O2 93.4(11) . . ?
F1 Cr2 O9 89.3(9) . . ?
F1 Cr2 O15 92.6(10) . . ?
F1 Cr2 O22 177.2(7) . . ?
F1 Cr2 F2 90.4(11) . . ?
F2 Cr2 O2 176.2(4) . . ?
F2 Cr2 O9 88.8(4) . . ?
F2 Cr2 O15 94.4(3) . . ?
F2 Cr2 O22 90.4(4) . . ?
O16 Cr3 O23 90.1(3) . . ?
O16 Cr3 O29 86.4(3) . . ?
O16 Cr3 O40 175.3(3) . . ?
O23 Cr3 O29 84.8(3) . . ?
O40 Cr3 O23 86.8(3) . . ?
O40 Cr3 O29 89.8(3) . . ?
F2 Cr3 O16 94.9(4) . . ?
F2 Cr3 O23 90.5(4) . . ?
F2 Cr3 O29 175.1(4) . . ?
F2 Cr3 O40 88.6(4) . . ?
F3 Cr3 O16 90.8(6) . . ?
F3 Cr3 O23 175.0(6) . . ?
F3 Cr3 O29 90.3(6) . . ?
F3 Cr3 O40 92.0(6) . . ?
F3 Cr3 F2 94.4(7) . . ?
O30 Cr4 O48 85.2(3) . . ?
O41 Cr4 O30 90.0(3) . . ?
O41 Cr4 O48 87.5(3) . . ?
O41 Cr4 O55 174.3(3) . . ?
O55 Cr4 O30 85.6(3) . . ?
O55 Cr4 O48 88.5(3) . . ?
F3 Cr4 O30 90.2(6) . . ?
F3 Cr4 O41 92.1(6) . . ?
F3 Cr4 O48 175.4(6) . . ?
F3 Cr4 O55 91.5(6) . . ?
F4 Cr4 O30 175.8(5) . . ?
F4 Cr4 O41 93.1(5) . . ?
F4 Cr4 O48 92.2(6) . . ?
F4 Cr4 O55 91.1(5) . . ?
F4 Cr4 F3 92.4(8) . . ?
O47 Cr5 O62 84.2(3) . . ?
O54 Cr5 O47 87.9(3) . . ?
O54 Cr5 O62 86.4(3) . . ?
O54 Cr5 O69 172.3(3) . . ?
O69 Cr5 O47 86.0(3) . . ?
O69 Cr5 O62 88.3(3) . . ?
F4 Cr5 O47 92.6(6) . . ?
F4 Cr5 O54 91.2(5) . . ?
F4 Cr5 O62 176.1(5) . . ?
F4 Cr5 O69 93.7(5) . . ?
F4 Cr5 F5 89.4(7) . . ?
F5 Cr5 O47 176.5(5) . . ?
F5 Cr5 O54 94.9(5) . . ?
F5 Cr5 O62 93.9(5) . . ?
F5 Cr5 O69 91.0(5) . . ?
O68 Cr6 O61 87.6(4) . . ?
O68 Cr6 O76 86.1(4) . . ?
O76 Cr6 O61 84.0(3) . . ?
O88 Cr6 O61 87.4(4) . . ?
O88 Cr6 O68 173.9(4) . . ?
O88 Cr6 O76 89.9(4) . . ?
F5 Cr6 O61 94.5(5) . . ?
F5 Cr6 O68 90.3(5) . . ?
F5 Cr6 O76 176.2(5) . . ?
F5 Cr6 O88 93.6(5) . . ?
F6 Cr6 O61 176.4(5) . . ?
F6 Cr6 O68 94.3(6) . . ?
F6 Cr6 O76 93.0(5) . . ?
F6 Cr6 O88 90.5(5) . . ?
F6 Cr6 F5 88.5(6) . . ?
O75 Cr7 O94 85.8(3) . . ?
O75 Cr7 O102 85.7(3) . . ?
O87 Cr7 O75 91.3(3) . . ?
O87 Cr7 O94 88.1(3) . . ?
O87 Cr7 O102 176.6(3) . . ?
O102 Cr7 O94 90.1(3) . . ?
F6 Cr7 O75 93.4(5) . . ?
F6 Cr7 O87 89.9(5) . . ?
F6 Cr7 O94 177.9(5) . . ?
F6 Cr7 O102 91.8(5) . . ?
F7 Cr7 O75 176.5(6) . . ?
F7 Cr7 O87 91.9(9) . . ?
F7 Cr7 O94 93.0(13) . . ?
F7 Cr7 O102 91.1(9) . . ?
F7 Cr7 F6 88.0(13) . . ?
O95 Cr8 O109 86.4(3) . . ?
O101 Cr8 O95 89.5(3) . . ?
O101 Cr8 O109 88.8(3) . . ?
O116 Cr8 O95 87.5(3) . . ?
O116 Cr8 O101 176.9(3) . . ?
O116 Cr8 O109 90.5(3) . . ?
F7 Cr8 O95 94.9(11) . . ?
F7 Cr8 O101 89.9(11) . . ?
F7 Cr8 O109 178.1(15) . . ?
F7 Cr8 O116 90.9(11) . . ?
F8 Cr8 O95 178.7(5) . . ?
F8 Cr8 O101 91.7(6) . . ?
F8 Cr8 O109 93.1(8) . . ?
F8 Cr8 O116 91.3(6) . . ?
F8 Cr8 F7 85.6(13) . . ?
Cr2 F1 Cr1 124.6(10) . . ?
Cr3 F2 Cr2 123.6(6) . . ?
Cr3 F3 Cr4 127.4(9) . . ?
Cr5 F4 Cr4 127.3(8) . . ?
Cr5 F5 Cr6 125.0(8) . . ?
Cr6 F6 Cr7 125.4(8) . . ?
Cr7 F7 Cr8 123.3(11) . . ?
Cr1 F8 Cr8 123.2(9) . . ?
C30 N1T C48 140.5(13) . . ?
C30 N1T H1TA 101.9 . . ?
C30 N1T H1TB 101.9 . . ?
C48 N1T H1TA 101.9 . . ?
C48 N1T H1TB 101.9 . . ?
H1TA N1T H1TB 104.7 . . ?
C5T C4T C30 134(2) . . ?
C5T C4T H4TA 103.6 . . ?
C5T C4T H4TB 103.6 . . ?
C30 C4T H4TA 103.6 . . ?
C30 C4T H4TB 103.6 . . ?
H4TA C4T H4TB 105.3 . . ?
C8T C6T H6TA 105.3 . . ?
C8T C6T H6TB 105.3 . . ?
C48 C6T C8T 128(2) . . ?
C48 C6T H6TA 105.3 . . ?
C48 C6T H6TB 105.3 . . ?
H6TA C6T H6TB 106.0 . . ?
C31 C32 C33 111(2) . . ?
C31 C32 C34 113(2) . . ?
C31 C32 C35 114(3) . . ?
C34 C32 C33 105.9(18) . . ?
C34 C32 C35 106.2(18) . . ?
C35 C32 C33 105.9(18) . . ?
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 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 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 . . ?
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 . . ?
C79 C78 C77 120(3) . . ?
C79 C78 C83 95(3) . . ?
C80 C78 C77 112(4) . . ?
C80 C78 C79 118(4) . . ?
C80 C78 C83 98(4) . . ?
C83 C78 C77 110(3) . . ?
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 C83 H83A 109.5 . . ?
C78 C83 H83B 109.5 . . ?
C78 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C118 C119 H11J 109.5 . . ?
C118 C119 H11K 109.5 . . ?
C118 C119 H11L 109.5 . . ?
H11J C119 H11K 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C118 C120 H12D 109.5 . . ?
C118 C120 H12E 109.5 . . ?
C118 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C118 C200 H20D 109.5 . . ?
C118 C200 H20E 109.5 . . ?
C118 C200 H20F 109.5 . . ?
H20D C200 H20E 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
O1 Ti1 Ti2 73.8(3) . . ?
O1 Ti1 Ti8 150.1(3) . . ?
O8 Ti1 O1 91.7(4) . . ?
O8 Ti1 Ti2 72.0(2) . . ?
O8 Ti1 Ti8 105.9(2) . . ?
O108 Ti1 O1 86.0(3) . . ?
O108 Ti1 O8 87.2(3) . . ?
O108 Ti1 Ti2 150.2(2) . . ?
O108 Ti1 Ti8 71.2(2) . . ?
O115 Ti1 O1 87.5(4) . . ?
O115 Ti1 O8 178.4(3) . . ?
O115 Ti1 O108 91.4(3) . . ?
O115 Ti1 Ti2 109.0(2) . . ?
O115 Ti1 Ti8 74.4(2) . . ?
Ti8 Ti1 Ti2 134.29(6) . . ?
O1A Ti1 O1 87(3) . . ?
O1A Ti1 O8 94.6(18) . . ?
O1A Ti1 O108 173(3) . . ?
O1A Ti1 O115 86.7(19) . . ?
O1A Ti1 Ti2 26.7(9) . . ?
O1A Ti1 Ti8 115(2) . . ?
O1A Ti1 O8A 99(3) . . ?
O8A Ti1 O1 174(2) . . ?
O8A Ti1 O8 86.0(16) . . ?
O8A Ti1 O108 88.4(18) . . ?
O8A Ti1 O115 94.7(16) . . ?
O8A Ti1 Ti2 110.6(12) . . ?
O8A Ti1 Ti8 27.3(9) . . ?
O2 Ti2 Ti1 71.5(3) . . ?
O2 Ti2 Ti3 149.5(3) . . ?
O9 Ti2 O2 91.1(4) . . ?
O9 Ti2 O22 88.0(4) . . ?
O9 Ti2 Ti1 73.1(3) . . ?
O9 Ti2 Ti3 109.1(3) . . ?
O15 Ti2 O2 85.5(4) . . ?
O15 Ti2 O9 176.2(4) . . ?
O15 Ti2 O22 90.0(4) . . ?
O15 Ti2 Ti1 107.4(3) . . ?
O15 Ti2 Ti3 73.4(2) . . ?
O22 Ti2 O2 85.8(4) . . ?
O22 Ti2 Ti1 149.7(2) . . ?
O22 Ti2 Ti3 72.7(2) . . ?
Ti3 Ti2 Ti1 135.48(6) . . ?
O1A Ti2 O2 87(3) . . ?
O1A Ti2 O9 94(2) . . ?
O1A Ti2 O15 88(2) . . ?
O1A Ti2 O22 173(3) . . ?
O1A Ti2 Ti1 26.7(9) . . ?
O1A Ti2 Ti3 113.1(16) . . ?
O2A Ti2 O2 172.2(7) . . ?
O2A Ti2 O9 96.7(7) . . ?
O2A Ti2 O15 86.7(6) . . ?
O2A Ti2 O22 94.9(7) . . ?
O2A Ti2 Ti1 110.3(6) . . ?
O2A Ti2 Ti3 26.3(6) . . ?
O2A Ti2 O1A 92(2) . . ?
O16 Ti3 O23 90.1(3) . . ?
O16 Ti3 O29 86.4(3) . . ?
O16 Ti3 O40 175.3(3) . . ?
O16 Ti3 Ti2 73.1(2) . . ?
O16 Ti3 Ti4 108.4(2) . . ?
O23 Ti3 O29 84.8(3) . . ?
O23 Ti3 Ti2 72.9(2) . . ?
O23 Ti3 Ti4 149.3(2) . . ?
O29 Ti3 Ti2 149.2(2) . . ?
O29 Ti3 Ti4 72.6(2) . . ?
O40 Ti3 O23 86.8(3) . . ?
O40 Ti3 O29 89.8(3) . . ?
O40 Ti3 Ti2 109.3(2) . . ?
O40 Ti3 Ti4 73.0(2) . . ?
Ti2 Ti3 Ti4 135.20(6) . . ?
O2A Ti3 O16 86.8(6) . . ?
O2A Ti3 O23 94.6(6) . . ?
O2A Ti3 O29 173.1(6) . . ?
O2A Ti3 O40 97.0(6) . . ?
O2A Ti3 Ti2 26.1(6) . . ?
O2A Ti3 Ti4 110.3(6) . . ?
O2A Ti3 O3A 88.4(13) . . ?
O3A Ti3 O16 93.2(12) . . ?
O3A Ti3 O23 175.7(9) . . ?
O3A Ti3 O29 92.6(10) . . ?
O3A Ti3 O40 89.8(11) . . ?
O3A Ti3 Ti2 110.8(9) . . ?
O3A Ti3 Ti4 26.4(9) . . ?
O30 Ti4 O48 85.2(3) . . ?
O30 Ti4 Ti3 73.0(2) . . ?
O30 Ti4 Ti5 149.6(2) . . ?
O41 Ti4 O30 90.0(3) . . ?
O41 Ti4 O48 87.5(3) . . ?
O41 Ti4 O55 174.3(3) . . ?
O41 Ti4 Ti3 72.67(19) . . ?
O41 Ti4 Ti5 110.0(2) . . ?
O48 Ti4 Ti3 150.2(2) . . ?
O48 Ti4 Ti5 73.54(19) . . ?
O55 Ti4 O30 85.6(3) . . ?
O55 Ti4 O48 88.5(3) . . ?
O55 Ti4 Ti3 109.4(2) . . ?
O55 Ti4 Ti5 72.7(2) . . ?
Ti5 Ti4 Ti3 133.75(6) . . ?
O3A Ti4 O30 92.5(11) . . ?
O3A Ti4 O41 89.9(11) . . ?
O3A Ti4 O48 176.5(9) . . ?
O3A Ti4 O55 93.9(12) . . ?
O3A Ti4 Ti3 26.4(8) . . ?
O3A Ti4 Ti5 109.5(9) . . ?
O3A Ti4 O4A 92.9(16) . . ?
O4A Ti4 O30 174.5(11) . . ?
O4A Ti4 O41 89.1(8) . . ?
O4A Ti4 O48 89.4(11) . . ?
O4A Ti4 O55 95.0(8) . . ?
O4A Ti4 Ti3 111.8(10) . . ?
O4A Ti4 Ti5 27.3(8) . . ?
O47 Ti5 O62 84.2(3) . . ?
O47 Ti5 Ti4 72.3(2) . . ?
O47 Ti5 Ti6 149.0(2) . . ?
O54 Ti5 O47 87.9(3) . . ?
O54 Ti5 O62 86.4(3) . . ?
O54 Ti5 O69 172.3(3) . . ?
O54 Ti5 Ti4 74.04(18) . . ?
O54 Ti5 Ti6 112.3(2) . . ?
O62 Ti5 Ti4 149.6(2) . . ?
O62 Ti5 Ti6 74.3(2) . . ?
O69 Ti5 O47 86.0(3) . . ?
O69 Ti5 O62 88.3(3) . . ?
O69 Ti5 Ti4 108.4(2) . . ?
O69 Ti5 Ti6 71.5(2) . . ?
Ti6 Ti5 Ti4 134.48(6) . . ?
O4A Ti5 O47 89.8(11) . . ?
O4A Ti5 O54 95.1(8) . . ?
O4A Ti5 O62 173.8(11) . . ?
O4A Ti5 O69 89.6(9) . . ?
O4A Ti5 Ti4 27.3(7) . . ?
O4A Ti5 Ti6 110.5(9) . . ?
O5A Ti5 O47 169.1(13) . . ?
O5A Ti5 O54 88.3(10) . . ?
O5A Ti5 O62 85.3(12) . . ?
O5A Ti5 O69 96.8(9) . . ?
O5A Ti5 Ti4 116.4(11) . . ?
O5A Ti5 Ti6 27.6(8) . . ?
O5A Ti5 O4A 100.7(17) . . ?
O61 Ti6 Ti5 71.8(2) . . ?
O61 Ti6 Ti7 148.9(2) . . ?
O68 Ti6 O61 87.6(4) . . ?
O68 Ti6 O76 86.1(4) . . ?
O68 Ti6 Ti5 74.7(2) . . ?
O68 Ti6 Ti7 112.3(2) . . ?
O76 Ti6 O61 84.0(3) . . ?
O76 Ti6 Ti5 149.4(2) . . ?
O76 Ti6 Ti7 74.2(2) . . ?
O88 Ti6 O61 87.4(4) . . ?
O88 Ti6 O68 173.9(4) . . ?
O88 Ti6 O76 89.9(4) . . ?
O88 Ti6 Ti5 107.0(2) . . ?
O88 Ti6 Ti7 70.9(2) . . ?
Ti5 Ti6 Ti7 135.06(6) . . ?
O5A Ti6 O61 87.4(12) . . ?
O5A Ti6 O68 97.8(10) . . ?
O5A Ti6 O76 170.5(13) . . ?
O5A Ti6 O88 85.5(10) . . ?
O5A Ti6 Ti5 27.6(8) . . ?
O5A Ti6 Ti7 111.9(10) . . ?
O6A Ti6 O61 172.4(9) . . ?
O6A Ti6 O68 91.4(9) . . ?
O6A Ti6 O76 88.4(9) . . ?
O6A Ti6 O88 93.1(9) . . ?
O6A Ti6 Ti5 115.2(8) . . ?
O6A Ti6 Ti7 26.7(8) . . ?
O6A Ti6 O5A 100.2(15) . . ?
O75 Ti7 O94 85.8(3) . . ?
O75 Ti7 O102 85.7(3) . . ?
O75 Ti7 Ti6 71.3(2) . . ?
O75 Ti7 Ti8 148.2(2) . . ?
O87 Ti7 O75 91.3(3) . . ?
O87 Ti7 O94 88.1(3) . . ?
O87 Ti7 O102 176.6(3) . . ?
O87 Ti7 Ti6 75.3(2) . . ?
O87 Ti7 Ti8 111.2(2) . . ?
O94 Ti7 Ti6 151.1(2) . . ?
O94 Ti7 Ti8 73.3(2) . . ?
O102 Ti7 O94 90.1(3) . . ?
O102 Ti7 Ti6 105.1(2) . . ?
O102 Ti7 Ti8 71.0(2) . . ?
Ti8 Ti7 Ti6 134.67(7) . . ?
O6A Ti7 O75 89.7(9) . . ?
O6A Ti7 O87 93.7(10) . . ?
O6A Ti7 O94 175.2(9) . . ?
O6A Ti7 O102 87.8(10) . . ?
O6A Ti7 Ti6 26.7(8) . . ?
O6A Ti7 Ti8 110.0(8) . . ?
O6A Ti7 O7A 98(3) . . ?
O7A Ti7 O75 172(3) . . ?
O7A Ti7 O87 88(2) . . ?
O7A Ti7 O94 86(3) . . ?
O7A Ti7 O102 94.5(19) . . ?
O7A Ti7 Ti6 116(2) . . ?
O7A Ti7 Ti8 27.3(9) . . ?
O95 Ti8 O109 86.4(3) . . ?
O95 Ti8 Ti1 150.4(2) . . ?
O95 Ti8 Ti7 71.4(2) . . ?
O101 Ti8 O95 89.5(3) . . ?
O101 Ti8 O109 88.8(3) . . ?
O101 Ti8 Ti1 111.7(2) . . ?
O101 Ti8 Ti7 74.7(2) . . ?
O109 Ti8 Ti1 74.2(2) . . ?
O109 Ti8 Ti7 152.2(2) . . ?
O116 Ti8 O95 87.5(3) . . ?
O116 Ti8 O101 176.9(3) . . ?
O116 Ti8 O109 90.5(3) . . ?
O116 Ti8 Ti1 70.9(2) . . ?
O116 Ti8 Ti7 104.7(2) . . ?
Ti7 Ti8 Ti1 132.58(6) . . ?
O7A Ti8 O95 89(3) . . ?
O7A Ti8 O101 95(2) . . ?
O7A Ti8 O109 174(3) . . ?
O7A Ti8 O116 86(3) . . ?
O7A Ti8 Ti1 108.2(16) . . ?
O7A Ti8 Ti7 27.2(9) . . ?
O7A Ti8 O8A 98(3) . . ?
O8A Ti8 O95 172(2) . . ?
O8A Ti8 O101 87.8(13) . . ?
O8A Ti8 O109 86(2) . . ?
O8A Ti8 O116 95.1(13) . . ?
O8A Ti8 Ti1 27.3(9) . . ?
O8A Ti8 Ti7 115.0(16) . . ?
Ti2 O1A Ti1 126.6(17) . . ?
Ti2 O2A Ti3 127.6(12) . . ?
Ti3 O3A Ti4 127.2(17) . . ?
Ti4 O4A Ti5 125.4(15) . . ?
Ti6 O5A Ti5 124.8(16) . . ?
Ti6 O6A Ti7 126.6(16) . . ?
Ti7 O7A Ti8 125.5(17) . . ?
Ti1 O8A Ti8 125.3(17) . . ?
C30 N2T H2TA 101.9 . . ?
C30 N2T H2TB 101.9 . . ?
C48 N2T C30 140.6(13) . . ?
C48 N2T H2TA 101.9 . . ?
C48 N2T H2TB 101.9 . . ?
H2TA N2T H2TB 104.7 . . ?
C118 C1 H1A 109.5 . . ?
C118 C1 H1B 109.5 . . ?
C118 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C118 C2 H2A 109.5 . . ?
C118 C2 H2B 109.5 . . ?
C118 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5T C3T H3TA 104.0 . . ?
C5T C3T H3TB 104.0 . . ?
C30 C3T C5T 133(2) . . ?
C30 C3T H3TA 104.0 . . ?
C30 C3T H3TB 104.0 . . ?
H3TA C3T H3TB 105.5 . . ?
C8T C7T C48 129(2) . . ?
C8T C7T H7TA 105.1 . . ?
C8T C7T H7TB 105.1 . . ?
C48 C7T H7TA 105.1 . . ?
C48 C7T H7TB 105.1 . . ?
H7TA C7T H7TB 105.9 . . ?
C118 C8 H8A 109.5 . . ?
C118 C8 H8B 109.5 . . ?
C118 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C37 C36 C31 108.0(18) . . ?
C37 C36 C38 113(2) . . ?
C38 C36 C31 106.7(17) . . ?
C39 C36 C31 105.4(17) . . ?
C39 C36 C37 112(2) . . ?
C39 C36 C38 112(2) . . ?
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 . . ?
C57 C58A H58D 109.5 . . ?
C57 C58A H58E 109.5 . . ?
C57 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57 C59A H59D 109.5 . . ?
C57 C59A H59E 109.5 . . ?
C57 C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57 C60A H60D 109.5 . . ?
C57 C60A H60E 109.5 . . ?
C57 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C77 C82 C84 91(3) . . ?
C85 C82 C77 114(2) . . ?
C85 C82 C84 107(3) . . ?
C86 C82 C77 108(2) . . ?
C86 C82 C84 130(3) . . ?
C86 C82 C85 106(3) . . ?
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 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C90 C91A H91D 109.5 . . ?
C90 C91A H91E 109.5 . . ?
C90 C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
C90 C92A H92D 109.5 . . ?
C90 C92A H92E 109.5 . . ?
C90 C92A H92F 109.5 . . ?
H92D C92A H92E 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C90 C93A H93D 109.5 . . ?
C90 C93A H93E 109.5 . . ?
C90 C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?
C2BA C0BA H0BA 109.5 . . ?
C2BA C0BA H0BB 109.5 . . ?
C2BA C0BA H0BC 109.5 . . ?
C9AA C4EA H4EA 120.0 . . ?
C9AA C4EA C4BA 120.0 . . ?
C4BA C4EA H4EA 120.0 . . ?
C4EA C9AA H9AA 120.0 . . ?
C2BA C9AA C4EA 120.0 . . ?
C2BA C9AA H9AA 120.0 . . ?
C9AA C2BA C0BA 119.3(12) . . ?
C9AA C2BA C1DA 120.0 . . ?
C1DA C2BA C0BA 120.7(12) . . ?
C2BA C1DA H1DA 120.0 . . ?
C9 C1DA C2BA 120.0 . . ?
C9 C1DA H1DA 120.0 . . ?
C1DA C9 H9 120.0 . . ?
C1DA C9 C4BA 120.0 . . ?
C4BA C9 H9 120.0 . . ?
C4EA C4BA H4BA 120.0 . . ?
C9 C4BA C4EA 120.0 . . ?
C9 C4BA H4BA 120.0 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C6CA C2AA H2AA 109.5 . . ?
C6CA C2AA H2AB 109.5 . . ?
C6CA C2AA H2AC 109.5 . . ?
C0AA C9CA H9CA 120.0 . . ?
C0AA C9CA C7CA 120.0 . . ?
C7CA C9CA H9CA 120.0 . . ?
C9CA C0AA H0AA 120.0 . . ?
C54 C0AA C9CA 120.0 . . ?
C54 C0AA H0AA 120.0 . . ?
C0AA C54 H54 120.0 . . ?
C0AA C54 C1AA 120.0 . . ?
C1AA C54 H54 120.0 . . ?
C54 C1AA H1AA 120.0 . . ?
C54 C1AA C6CA 120.0 . . ?
C6CA C1AA H1AA 120.0 . . ?
C1AA C6CA C2AA 119.9(12) . . ?
C7CA C6CA C2AA 120.1(12) . . ?
C7CA C6CA C1AA 120.0 . . ?
C9CA C7CA H7CA 120.0 . . ?
C6CA C7CA C9CA 120.0 . . ?
C6CA C7CA H7CA 120.0 . . ?

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
O1 C3 C4 C5 -86.2(17) . . . . ?
O1 C3 C4 C6 161.8(17) . . . . ?
O1 C3 C4 C7 27(3) . . . . ?
O1 Ti1 O1A Ti2 60(6) . . . . ?
O2 C3 C4 C5 96(2) . . . . ?
O2 C3 C4 C6 -16(3) . . . . ?
O2 C3 C4 C7 -150.4(18) . . . . ?
O2 Cr2 F1 Cr1 -38(2) . . . . ?
O2 Ti2 O1A Ti1 -52(6) . . . . ?
O8 C10 C11 C12 161.3(15) . . . . ?
O8 C10 C11 C13 -77.2(18) . . . . ?
O8 C10 C11 C14 38(2) . . . . ?
O8 Cr1 F8 Cr8 121.6(15) . . . . ?
O8 Ti1 O1A Ti2 -32(6) . . . . ?
O8 Ti1 O8A Ti8 137(4) . . . . ?
O9 C10 C11 C12 -20(2) . . . . ?
O9 C10 C11 C13 101.8(18) . . . . ?
O9 C10 C11 C14 -142.8(16) . . . . ?
O9 Cr2 F1 Cr1 53(2) . . . . ?
O9 Ti2 O1A Ti1 39(6) . . . . ?
O9 Ti2 O2A Ti3 -120.4(11) . . . . ?
O15 C17 C18 C19 -159.0(12) . . . . ?
O15 C17 C18 C20 83.9(14) . . . . ?
O15 C17 C18 C21 -36.5(16) . . . . ?
O15 Cr2 F1 Cr1 -123(2) . . . . ?
O15 Ti2 O1A Ti1 -138(6) . . . . ?
O15 Ti2 O2A Ti3 57.9(12) . . . . ?
O16 C17 C18 C19 24.4(15) . . . . ?
O16 C17 C18 C20 -92.7(14) . . . . ?
O16 C17 C18 C21 146.9(12) . . . . ?
O16 Cr3 F2 Cr2 -39.4(6) . . . . ?
O16 Cr3 F3 Cr4 133.1(12) . . . . ?
O16 Ti3 O2A Ti2 -56.7(11) . . . . ?
O16 Ti3 O3A Ti4 127(2) . . . . ?
O22 C24 C25 C26 -160.8(13) . . . . ?
O22 C24 C25 C27 76.0(15) . . . . ?
O22 C24 C25 C28 -38.2(16) . . . . ?
O22 Ti2 O2A Ti3 -31.8(12) . . . . ?
O23 C24 C25 C26 19.0(18) . . . . ?
O23 C24 C25 C27 -104.3(14) . . . . ?
O23 C24 C25 C28 141.5(12) . . . . ?
O23 Cr3 F2 Cr2 50.8(6) . . . . ?
O23 Ti3 O2A Ti2 33.2(12) . . . . ?
O29 C31 C32 C33 -107(2) . . . . ?
O29 C31 C32 C34 12(3) . . . . ?
O29 C31 C32 C35 133.9(18) . . . . ?
O29 C31 C36 C37 -176.8(18) . . . . ?
O29 C31 C36 C38 62(2) . . . . ?
O29 C31 C36 C39 -57(2) . . . . ?
O29 Cr3 F3 Cr4 46.8(12) . . . . ?
O29 Ti3 O3A Ti4 40(3) . . . . ?
O30 C31 C32 C33 68(2) . . . . ?
O30 C31 C32 C34 -172.9(17) . . . . ?
O30 C31 C32 C35 -51(2) . . . . ?
O30 C31 C36 C37 11(2) . . . . ?
O30 C31 C36 C38 -110.6(19) . . . . ?
O30 C31 C36 C39 130.3(18) . . . . ?
O30 Cr4 F3 Cr3 -48.4(12) . . . . ?
O30 Ti4 O3A Ti3 -42(3) . . . . ?
O40 C42 C43 C44 40.6(17) . . . . ?
O40 C42 C43 C45 -62.0(17) . . . . ?
O40 C42 C43 C46 161.2(13) . . . . ?
O40 Cr3 F2 Cr2 137.5(6) . . . . ?
O40 Cr3 F3 Cr4 -43.1(13) . . . . ?
O40 Ti3 O2A Ti2 120.5(11) . . . . ?
O40 Ti3 O3A Ti4 -50(3) . . . . ?
O41 C42 C43 C44 -142.6(12) . . . . ?
O41 C42 C43 C45 114.7(14) . . . . ?
O41 C42 C43 C46 -22.1(19) . . . . ?
O41 Cr4 F3 Cr3 41.7(13) . . . . ?
O41 Cr4 F4 Cr5 -131.6(10) . . . . ?
O41 Ti4 O3A Ti3 48(3) . . . . ?
O41 Ti4 O4A Ti5 -141(2) . . . . ?
O47 C49 C50 C51 -33.1(16) . . . . ?
O47 C49 C50 C52 79.7(14) . . . . ?
O47 C49 C50 C53 -160.2(13) . . . . ?
O47 Cr5 F4 Cr4 39.2(11) . . . . ?
O47 Ti5 O4A Ti4 49(2) . . . . ?
O47 Ti5 O5A Ti6 81(5) . . . . ?
O48 C49 C50 C51 150.6(12) . . . . ?
O48 C49 C50 C52 -96.5(13) . . . . ?
O48 C49 C50 C53 23.6(17) . . . . ?
O48 Cr4 F4 Cr5 -44.0(11) . . . . ?
O48 Ti4 O4A Ti5 -53(2) . . . . ?
O54 C56 C57 C58 8(2) . . . . ?
O54 C56 C57 C59 129.7(19) . . . . ?
O54 C56 C57 C60 -110(2) . . . . ?
O54 C56 C57 C58A 47.0(17) . . . . ?
O54 C56 C57 C59A 164.9(18) . . . . ?
O54 C56 C57 C60A -67.2(19) . . . . ?
O54 Cr5 F4 Cr4 -48.7(11) . . . . ?
O54 Cr5 F5 Cr6 131.1(8) . . . . ?
O54 Ti5 O4A Ti4 -39(2) . . . . ?
O54 Ti5 O5A Ti6 151(2) . . . . ?
O55 C56 C57 C58 -175(2) . . . . ?
O55 C56 C57 C59 -53(2) . . . . ?
O55 C56 C57 C60 67(2) . . . . ?
O55 C56 C57 C58A -135.7(16) . . . . ?
O55 C56 C57 C59A -18(2) . . . . ?
O55 C56 C57 C60A 110.1(18) . . . . ?
O55 Cr4 F3 Cr3 -134.0(12) . . . . ?
O55 Cr4 F4 Cr5 44.5(11) . . . . ?
O55 Ti4 O3A Ti3 -128(2) . . . . ?
O55 Ti4 O4A Ti5 35(2) . . . . ?
O61 C63 C64 C65 115.4(12) . . . . ?
O61 C63 C64 C66 -5.9(16) . . . . ?
O61 C63 C64 C67 -126.9(13) . . . . ?
O61 Cr6 F5 Cr5 -33.4(9) . . . . ?
O61 Ti6 O5A Ti5 -54(2) . . . . ?
O62 C63 C64 C65 -68.7(13) . . . . ?
O62 C63 C64 C66 170.1(11) . . . . ?
O62 C63 C64 C67 49.0(16) . . . . ?
O62 Cr5 F5 Cr6 44.3(9) . . . . ?
O62 Ti5 O5A Ti6 65(2) . . . . ?
O68 C70 C71 C72 -43.9(17) . . . . ?
O68 C70 C71 C73 -167.3(14) . . . . ?
O68 C70 C71 C74 72.7(16) . . . . ?
O68 Cr6 F5 Cr5 54.2(9) . . . . ?
O68 Cr6 F6 Cr7 -132.6(9) . . . . ?
O68 Ti6 O5A Ti5 33(3) . . . . ?
O68 Ti6 O6A Ti7 -142.6(19) . . . . ?
O69 C70 C71 C72 138.9(12) . . . . ?
O69 C70 C71 C73 15.4(19) . . . . ?
O69 C70 C71 C74 -104.5(15) . . . . ?
O69 Cr5 F4 Cr4 125.4(10) . . . . ?
O69 Cr5 F5 Cr6 -44.1(9) . . . . ?
O69 Ti5 O4A Ti4 135(2) . . . . ?
O69 Ti5 O5A Ti6 -23(3) . . . . ?
O75 C77 C78 C79 54(4) . . . . ?
O75 C77 C78 C80 -162(3) . . . . ?
O75 C77 C78 C83 -54(4) . . . . ?
O75 C77 C82 C84 128(2) . . . . ?
O75 C77 C82 C85 -122(2) . . . . ?
O75 C77 C82 C86 -5(4) . . . . ?
O75 Ti7 O6A Ti6 45.3(19) . . . . ?
O76 C77 C78 C79 -111(3) . . . . ?
O76 C77 C78 C80 34(5) . . . . ?
O76 C77 C78 C83 141(3) . . . . ?
O76 C77 C82 C84 -73(3) . . . . ?
O76 C77 C82 C85 37(3) . . . . ?
O76 C77 C82 C86 154(3) . . . . ?
O76 Cr6 F6 Cr7 -46.3(10) . . . . ?
O76 Ti6 O6A Ti7 -56.5(19) . . . . ?
O87 C89 C90 C91 -102.8(19) . . . . ?
O87 C89 C90 C92 129(2) . . . . ?
O87 C89 C90 C93 12(2) . . . . ?
O87 C89 C90 C91A -54(4) . . . . ?
O87 C89 C90 C92A 174(3) . . . . ?
O87 C89 C90 C93A 51(4) . . . . ?
O87 Cr7 F7 Cr8 134(3) . . . . ?
O87 Ti7 O6A Ti6 -46(2) . . . . ?
O87 Ti7 O7A Ti8 148(7) . . . . ?
O88 C89 C90 C91 70(2) . . . . ?
O88 C89 C90 C92 -58(2) . . . . ?
O88 C89 C90 C93 -175(2) . . . . ?
O88 C89 C90 C91A 119(4) . . . . ?
O88 C89 C90 C92A -13(4) . . . . ?
O88 C89 C90 C93A -136(4) . . . . ?
O88 Cr6 F5 Cr5 -121.1(9) . . . . ?
O88 Cr6 F6 Cr7 43.7(9) . . . . ?
O88 Ti6 O5A Ti5 -142(2) . . . . ?
O88 Ti6 O6A Ti7 33(2) . . . . ?
O94 C96 C97 C98 -24.1(16) . . . . ?
O94 C96 C97 C99 93.3(15) . . . . ?
O94 C96 C97 C100 -145.9(12) . . . . ?
O94 Cr7 F7 Cr8 46(3) . . . . ?
O94 Ti7 O7A Ti8 60(7) . . . . ?
O95 C96 C97 C98 158.6(12) . . . . ?
O95 C96 C97 C99 -84.1(14) . . . . ?
O95 C96 C97 C100 36.8(16) . . . . ?
O95 Ti8 O7A Ti7 -47(7) . . . . ?
O101 C103 C104 C105 -140.1(13) . . . . ?
O101 C103 C104 C106 103.4(14) . . . . ?
O101 C103 C104 C107 -16.5(15) . . . . ?
O101 Ti8 O7A Ti7 42(7) . . . . ?
O101 Ti8 O8A Ti1 -152(4) . . . . ?
O102 C103 C104 C105 42.8(16) . . . . ?
O102 C103 C104 C106 -73.6(15) . . . . ?
O102 C103 C104 C107 166.5(11) . . . . ?
O102 Cr7 F7 Cr8 -44(3) . . . . ?
O102 Ti7 O6A Ti6 131(2) . . . . ?
O102 Ti7 O7A Ti8 -30(7) . . . . ?
O108 C110 C111 C112 152.5(13) . . . . ?
O108 C110 C111 C113 -85.7(16) . . . . ?
O108 C110 C111 C114 32.9(18) . . . . ?
O108 Cr1 F8 Cr8 34.3(16) . . . . ?
O108 Ti1 O8A Ti8 50(4) . . . . ?
O109 C110 C111 C112 -28.1(18) . . . . ?
O109 C110 C111 C113 93.7(16) . . . . ?
O109 C110 C111 C114 -147.6(13) . . . . ?
O109 Ti8 O8A Ti1 -63(4) . . . . ?
O115 C117 C118 C119 52(2) . . . . ?
O115 C117 C118 C120 -168(2) . . . . ?
O115 C117 C118 C200 -54(2) . . . . ?
O115 C117 C118 C1 127.1(13) . . . . ?
O115 C117 C118 C2 -121.3(15) . . . . ?
O115 C117 C118 C8 8(2) . . . . ?
O115 Cr1 F8 Cr8 -57.0(15) . . . . ?
O115 Ti1 O1A Ti2 147(6) . . . . ?
O115 Ti1 O8A Ti8 -42(4) . . . . ?
O116 C117 C118 C119 -128(2) . . . . ?
O116 C117 C118 C120 11(3) . . . . ?
O116 C117 C118 C200 124.9(18) . . . . ?
O116 C117 C118 C1 -53.4(15) . . . . ?
O116 C117 C118 C2 58.2(16) . . . . ?
O116 C117 C118 C8 -172.4(15) . . . . ?
O116 Ti8 O7A Ti7 -135(7) . . . . ?
O116 Ti8 O8A Ti1 27(4) . . . . ?
Cr1 O1 C3 O2 -8(2) . . . . ?
Cr1 O1 C3 C4 174.8(11) . . . . ?
Cr1 O8 C10 O9 7(2) . . . . ?
Cr1 O8 C10 C11 -174.5(10) . . . . ?
Cr1 O108 C110 O109 -14(2) . . . . ?
Cr1 O108 C110 C111 165.3(9) . . . . ?
Cr1 O115 C117 O116 -10.7(17) . . . . ?
Cr1 O115 C117 C118 168.6(8) . . . . ?
Cr2 O2 C3 O1 22(3) . . . . ?
Cr2 O2 C3 C4 -160.1(12) . . . . ?
Cr2 O9 C10 O8 8(2) . . . . ?
Cr2 O9 C10 C11 -171.0(11) . . . . ?
Cr2 O15 C17 O16 2.9(16) . . . . ?
Cr2 O15 C17 C18 -173.5(8) . . . . ?
Cr2 O22 C24 O23 8(2) . . . . ?
Cr2 O22 C24 C25 -172.3(9) . . . . ?
Cr3 O16 C17 O15 -0.4(16) . . . . ?
Cr3 O16 C17 C18 176.0(7) . . . . ?
Cr3 O23 C24 O22 -5.2(18) . . . . ?
Cr3 O23 C24 C25 175.1(8) . . . . ?
Cr3 O29 C31 O30 -11.8(19) . . . . ?
Cr3 O29 C31 C32 162.4(14) . . . . ?
Cr3 O40 C42 O41 -6(2) . . . . ?
Cr3 O40 C42 C43 170.7(9) . . . . ?
Cr4 O30 C31 O29 8.3(19) . . . . ?
Cr4 O30 C31 C32 -166.2(14) . . . . ?
Cr4 O41 C42 O40 2.8(19) . . . . ?
Cr4 O41 C42 C43 -173.7(8) . . . . ?
Cr4 O48 C49 O47 0.4(17) . . . . ?
Cr4 O48 C49 C50 176.4(8) . . . . ?
Cr4 O55 C56 O54 -0.5(18) . . . . ?
Cr4 O55 C56 C57 -177.5(7) . . . . ?
Cr5 O47 C49 O48 -10.4(17) . . . . ?
Cr5 O47 C49 C50 173.6(8) . . . . ?
Cr5 O54 C56 O55 -7.7(16) . . . . ?
Cr5 O54 C56 C57 169.3(6) . . . . ?
Cr5 O62 C63 O61 2.1(18) . . . . ?
Cr5 O62 C63 C64 -173.5(8) . . . . ?
Cr5 O69 C70 O68 4.1(17) . . . . ?
Cr5 O69 C70 C71 -178.9(8) . . . . ?
Cr6 O61 C63 O62 20.0(19) . . . . ?
Cr6 O61 C63 C64 -164.4(9) . . . . ?
Cr6 O68 C70 O69 15.5(17) . . . . ?
Cr6 O68 C70 C71 -161.5(9) . . . . ?
Cr6 O76 C77 O75 -11(3) . . . . ?
Cr6 O76 C77 C78 152(3) . . . . ?
Cr6 O88 C89 O87 -16(2) . . . . ?
Cr6 O88 C89 C90 171.9(8) . . . . ?
Cr7 O75 C77 O76 -12(3) . . . . ?
Cr7 O75 C77 C78 -176(2) . . . . ?
Cr7 O87 C89 O88 -8.4(19) . . . . ?
Cr7 O87 C89 C90 163.6(8) . . . . ?
Cr7 O94 C96 O95 14.0(18) . . . . ?
Cr7 O94 C96 C97 -163.1(8) . . . . ?
Cr7 O102 C103 O101 12.1(17) . . . . ?
Cr7 O102 C103 C104 -171.2(8) . . . . ?
Cr8 O95 C96 O94 12.4(18) . . . . ?
Cr8 O95 C96 C97 -170.5(8) . . . . ?
Cr8 O101 C103 O102 11.4(16) . . . . ?
Cr8 O101 C103 C104 -165.4(8) . . . . ?
Cr8 O109 C110 O108 -12.5(19) . . . . ?
Cr8 O109 C110 C111 168.1(9) . . . . ?
Cr8 O116 C117 O115 -17.4(18) . . . . ?
Cr8 O116 C117 C118 163.2(8) . . . . ?
F1 Cr1 F8 Cr8 -148.0(18) . . . . ?
F2 Cr2 F1 Cr1 142(2) . . . . ?
F2 Cr3 F3 Cr4 -131.8(12) . . . . ?
F3 Cr3 F2 Cr2 -130.6(8) . . . . ?
F3 Cr4 F4 Cr5 136.1(11) . . . . ?
F4 Cr4 F3 Cr3 134.9(12) . . . . ?
F4 Cr5 F5 Cr6 -137.8(10) . . . . ?
F5 Cr5 F4 Cr4 -143.7(11) . . . . ?
F5 Cr6 F6 Cr7 137.2(10) . . . . ?
F6 Cr6 F5 Cr5 148.5(10) . . . . ?
F6 Cr7 F7 Cr8 -136(3) . . . . ?
N1T C30 C4T C5T -178(4) . . . . ?
N1T C48 C6T C8T 172(4) . . . . ?
C4T C30 N1T C48 178(4) . . . . ?
C6T C48 N1T C30 168(5) . . . . ?
Ti1 O1 C3 O2 -8(2) . . . . ?
Ti1 O1 C3 C4 174.8(11) . . . . ?
Ti1 O8 C10 O9 7(2) . . . . ?
Ti1 O8 C10 C11 -174.5(10) . . . . ?
Ti1 O108 C110 O109 -14(2) . . . . ?
Ti1 O108 C110 C111 165.3(9) . . . . ?
Ti1 O115 C117 O116 -10.7(17) . . . . ?
Ti1 O115 C117 C118 168.6(8) . . . . ?
Ti1 Ti2 O2A Ti3 165.2(9) . . . . ?
Ti1 Ti8 O7A Ti7 157(6) . . . . ?
Ti2 O2 C3 O1 22(3) . . . . ?
Ti2 O2 C3 C4 -160.1(12) . . . . ?
Ti2 O9 C10 O8 8(2) . . . . ?
Ti2 O9 C10 C11 -171.0(11) . . . . ?
Ti2 O15 C17 O16 2.9(16) . . . . ?
Ti2 O15 C17 C18 -173.5(8) . . . . ?
Ti2 O22 C24 O23 8(2) . . . . ?
Ti2 O22 C24 C25 -172.3(9) . . . . ?
Ti2 Ti1 O8A Ti8 -154(3) . . . . ?
Ti2 Ti3 O3A Ti4 -160(2) . . . . ?
Ti3 O16 C17 O15 -0.4(16) . . . . ?
Ti3 O16 C17 C18 176.0(7) . . . . ?
Ti3 O23 C24 O22 -5.2(18) . . . . ?
Ti3 O23 C24 C25 175.1(8) . . . . ?
Ti3 O29 C31 O30 -11.8(19) . . . . ?
Ti3 O29 C31 C36 176.5(11) . . . . ?
Ti3 O40 C42 O41 -6(2) . . . . ?
Ti3 O40 C42 C43 170.7(9) . . . . ?
Ti3 Ti2 O1A Ti1 151(5) . . . . ?
Ti3 Ti4 O4A Ti5 148.1(18) . . . . ?
Ti4 O30 C31 O29 8.3(19) . . . . ?
Ti4 O30 C31 C36 179.7(11) . . . . ?
Ti4 O41 C42 O40 2.8(19) . . . . ?
Ti4 O41 C42 C43 -173.7(8) . . . . ?
Ti4 O48 C49 O47 0.4(17) . . . . ?
Ti4 O48 C49 C50 176.4(8) . . . . ?
Ti4 O55 C56 O54 -0.5(18) . . . . ?
Ti4 O55 C56 C57 -177.5(7) . . . . ?
Ti4 Ti3 O2A Ti2 -165.1(9) . . . . ?
Ti4 Ti5 O5A Ti6 -138(2) . . . . ?
Ti5 O47 C49 O48 -10.4(17) . . . . ?
Ti5 O47 C49 C50 173.6(8) . . . . ?
Ti5 O54 C56 O55 -7.7(16) . . . . ?
Ti5 O54 C56 C57 169.3(6) . . . . ?
Ti5 O62 C63 O61 2.1(18) . . . . ?
Ti5 O62 C63 C64 -173.5(8) . . . . ?
Ti5 O69 C70 O68 4.1(17) . . . . ?
Ti5 O69 C70 C71 -178.9(8) . . . . ?
Ti5 Ti4 O3A Ti3 159(2) . . . . ?
Ti5 Ti6 O6A Ti7 143.7(15) . . . . ?
Ti6 O61 C63 O62 20.0(19) . . . . ?
Ti6 O61 C63 C64 -164.4(9) . . . . ?
Ti6 O68 C70 O69 15.5(17) . . . . ?
Ti6 O68 C70 C71 -161.5(9) . . . . ?
Ti6 O76 C77 O75 -11(3) . . . . ?
Ti6 O76 C77 C82 -168.1(19) . . . . ?
Ti6 O88 C89 O87 -16(2) . . . . ?
Ti6 O88 C89 C90 171.9(8) . . . . ?
Ti6 Ti5 O4A Ti4 -155.3(18) . . . . ?
Ti6 Ti7 O7A Ti8 -139(5) . . . . ?
Ti7 O75 C77 O76 -12(3) . . . . ?
Ti7 O75 C77 C82 143(2) . . . . ?
Ti7 O87 C89 O88 -8.4(19) . . . . ?
Ti7 O87 C89 C90 163.6(8) . . . . ?
Ti7 O94 C96 O95 14.0(18) . . . . ?
Ti7 O94 C96 C97 -163.1(8) . . . . ?
Ti7 O102 C103 O101 12.1(17) . . . . ?
Ti7 O102 C103 C104 -171.2(8) . . . . ?
Ti7 Ti6 O5A Ti5 151(2) . . . . ?
Ti7 Ti8 O8A Ti1 136(3) . . . . ?
Ti8 O95 C96 O94 12.4(18) . . . . ?
Ti8 O95 C96 C97 -170.5(8) . . . . ?
Ti8 O101 C103 O102 11.4(16) . . . . ?
Ti8 O101 C103 C104 -165.4(8) . . . . ?
Ti8 O109 C110 O108 -12.5(19) . . . . ?
Ti8 O109 C110 C111 168.1(9) . . . . ?
Ti8 O116 C117 O115 -17.4(18) . . . . ?
Ti8 O116 C117 C118 163.2(8) . . . . ?
Ti8 Ti1 O1A Ti2 -142(5) . . . . ?
Ti8 Ti7 O6A Ti6 -160.2(16) . . . . ?
O1A Ti1 O8A Ti8 -129(4) . . . . ?
O1A Ti2 O2A Ti3 146(3) . . . . ?
O2A Ti2 O1A Ti1 135(6) . . . . ?
O2A Ti3 O3A Ti4 -147(3) . . . . ?
O3A Ti3 O2A Ti2 -150.0(17) . . . . ?
O3A Ti4 O4A Ti5 129(2) . . . . ?
O4A Ti4 O3A Ti3 137(3) . . . . ?
O4A Ti5 O5A Ti6 -114(2) . . . . ?
O5A Ti5 O4A Ti4 -128(2) . . . . ?
O5A Ti6 O6A Ti7 119(2) . . . . ?
O6A Ti6 O5A Ti5 126(2) . . . . ?
O6A Ti7 O7A Ti8 -118(7) . . . . ?
O7A Ti7 O6A Ti6 -135(3) . . . . ?
O7A Ti8 O8A Ti1 114(5) . . . . ?
O8A Ti1 O1A Ti2 -119(6) . . . . ?
O8A Ti8 O7A Ti7 130(6) . . . . ?
N2T C30 C3T C5T 169(4) . . . . ?
N2T C48 C7T C8T 155(4) . . . . ?
C3T C30 N2T C48 168(6) . . . . ?
C7T C48 N2T C30 149(5) . . . . ?
C0BA C2BA C1DA C9 179.8(9) . . . . ?
C4EA C9AA C2BA C0BA -179.8(9) . . . . ?
C4EA C9AA C2BA C1DA 0.0 . . . . ?
C9AA C4EA C4BA C9 0.0 . . . . ?
C9AA C2BA C1DA C9 0.0 . . . . ?
C2BA C1DA C9 C4BA 0.0 . . . . ?
C1DA C9 C4BA C4EA 0.0 . . . . ?
C4BA C4EA C9AA C2BA 0.0 . . . . ?
C2AA C6CA C7CA C9CA 179.9(7) . . . . ?
C9CA C0AA C54 C1AA 0.0 . . . . ?
C0AA C9CA C7CA C6CA 0.0 . . . . ?
C0AA C54 C1AA C6CA 0.0 . . . . ?
C54 C1AA C6CA C2AA -179.9(7) . . . . ?
C54 C1AA C6CA C7CA 0.0 . . . . ?
C1AA C6CA C7CA C9CA 0.0 . . . . ?
C7CA C9CA C0AA C54 0.0 . . . . ?

_olex2_date_sample_data_collection 2016-03-01
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT341_orepw1883           
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02062 Ang. 
RESPONSE: 
Pivalates ligands were disordered and modelled over two positions were 
possible. The C-C distances were restrained using SADI and DFIX commands.
;
# start Validation Reply Form
_vrf_PLAT910_orepw1883           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 64 Note 
RESPONSE: 
 Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xadpm45
_database_code_depnum_ccdc_archive 'CCDC 1569557'
_audit_update_record             
;
2018-02-15 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
_audit_creation_date             2018-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
# start Validation Reply Form
_vrf_PLAT971_xadpm45             
;
PROBLEM: Check Calcd Resid. Dens.  0.90A   From Th2             3.66 eA-3  
RESPONSE: The residual density is very close to the heavy metal Th. 
          So it is of no consequence and probably arises from deficiencies 
	  in the face-indexed absorption correction.
;
_vrf_PLAT342_xadpm45             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02248 Ang.  
RESPONSE: Probably due to the large number of restraints applied to the 
C-C bonds of the t-Butyl moieties in the structure.
;
_vrf_PLAT413_xadpm45             
;
PROBLEM: Short Inter XH3 .. XHn     H90B     ..H63D             1.96 Ang.  
RESPONSE: Due to the use of AFIX 33 for the methyl hydrogens of the
t-Butyl moieties resulting in a non-refined torsion angle for the methyl 
hydrogens. There are two reasons for the use of AFIX 33 over AFIX 137:
1. The number of parameters cf restraints is already low for this 
structure due to the large amount of disorder around one half of the ring.
AFIX 33 introduced fewer parameters than AFIX 137.
2. The use of AFIX 137 for these methyl hydrogens results in the failure
of the refinement to converge as the torsion angles rotate indefinitly.
;
# end Validation Reply Form

_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C80 H144 Cr6 F12 O32 Th2, 2(C6 H16 N), C4 H10 O'
_chemical_formula_sum            'C96 H186 Cr6 F12 N2 O33 Th2'
_chemical_formula_weight         2900.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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'
Th Th -4.1491 12.3296 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.7566(3)
_cell_length_b                   42.1752(6)
_cell_length_c                   18.6391(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.033(2)
_cell_angle_gamma                90
_cell_volume                     13599.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47386
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      73.9710
_cell_measurement_theta_min      2.1580
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    11.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            117174
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.059
_diffrn_reflns_theta_min         2.649
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23422
_reflns_number_total             27102
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.872
_refine_diff_density_min         -2.216
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2020
_refine_ls_number_reflns         27102
_refine_ls_number_restraints     4655
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.040
_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)+(0.0655P)²+166.3081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups, All N(H,H,H,H)
  groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O24, O24A}
{O7, O7A}
{C17, C17A}
{O22, O22A}
{C77, C77A}
3. Restrained distances
 O7-C17 = O8-O7A = C17A-O8A
 2.4 with sigma of 0.02
 N1-C85 = N1-C81
 1.45 with sigma of 0.02
 C82-C81A = C82A-C81 = C84-C82 = C83-C82A = C86-C85 = C86A-C85 = C87A-C86A =
 C87-C86
 1.54 with sigma of 0.02
 C90-C89 = C89-C88 = C92-C91 = C93-C92
 1.54 with sigma of 0.02
 N2-C88 = N2-C91
 1.45 with sigma of 0.02
 O20-C46 \\sim O19A-C46 \\sim O19-C46 \\sim O20A-C46
 with sigma of 0.02
 O9-C21 \\sim O9A-C21A \\sim O10A-C21A \\sim O10-C21
 with sigma of 0.02
 O15A-C36A \\sim O15-C36 \\sim O16A-C36A \\sim O16-C36
 with sigma of 0.02
 O14-C31 \\sim O14A-C31 \\sim O13A-C31 \\sim O13-C31
 with sigma of 0.02
 C12A-C11 \\sim C12-C11
 with sigma of 0.02
 O11-C26 \\sim O11A-C26A \\sim O12A-C26A \\sim O12-C26
 with sigma of 0.02
 C57-C56 \\sim C56-C57A
 with sigma of 0.02
 O7A-C16A \\sim O7-C16 \\sim O8-C16 \\sim O8A-C16A
 with sigma of 0.02
 C17A-C16A \\sim C17-C16
 with sigma of 0.02
 O22-C51 \\sim O22-C51A \\sim O21A-C51A \\sim O21-C51
 with sigma of 0.02
 Cr4-F8A \\sim Cr4A-F8 \\sim Cr5-F8A
 with sigma of 0.02
4. Restrained planarity
 C16A, C17A, O7A, O8A
 with sigma of 0.1
 O22, C51, C52, O21
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C79A \\sim C79 \\sim C80A \\sim C80 \\sim C78A \\sim C78 \\sim C77: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C62 \\sim C63 \\sim C65 \\sim C63A \\sim C65A \\sim C64 \\sim C64A \\sim C86
\\sim C85 \\sim N1 \\sim C86A \\sim C81 \\sim C81A \\sim C87 \\sim C87A \\sim
C82A \\sim C82 \\sim C83 \\sim C84 \\sim C11 \\sim O5 \\sim C12 \\sim C13 \\sim
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C25 \\sim
F9 \\sim O6 \\sim O7 \\sim O8 \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C25A \\sim F9A \\sim O6A
\\sim O7A \\sim O8A \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C46
\\sim F6 \\sim F7 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C26 \\sim C27
\\sim C28 \\sim C29 \\sim C30 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40
\\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C55 \\sim C59 \\sim F8 \\sim O9 \\sim O10 \\sim O11 \\sim O12
\\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim O19 \\sim O20
\\sim O21 \\sim O23 \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C26A
\\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C36A \\sim C37A \\sim C38A
\\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim C45A
\\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C55A \\sim C58A \\sim C59A
\\sim F8A \\sim O9A \\sim O10A \\sim O11A \\sim O12A \\sim O13A \\sim O14A
\\sim O15A \\sim O16A \\sim O17A \\sim O18A \\sim O19A \\sim O20A \\sim O21A
\\sim O23A \\sim C56 \\sim F5 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C57
\\sim C58 \\sim C60 \\sim O22 \\sim O24 \\sim C51A \\sim C52A \\sim C53A \\sim
C54A \\sim C57A \\sim C60A \\sim O22A \\sim O24A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(F9A) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(F8A) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O24) = Uanis(O24A)
Uanis(O7) = Uanis(O7A)
Uanis(C17) = Uanis(C17A)
Uanis(O22) = Uanis(O22A)
Uanis(C77) = Uanis(C77A)
6. Rigid body (RIGU) restrains
 C98, C96, O95, C94, C97
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C78A, C78, C80, C80A, C79, C79A, C77
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C63, C65, C63A, C65A, C64, C64A, C86, C85, N1, C86A, C81, C81A, C87,
 C87A, C82A, C82, C83, C84, C11, O5, C12, C13, C14, C15, C16, C17, C18, C19,
 C20, C25, F9, O6, O7, O8, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A,
  C25A, F9A, O6A, O7A, O8A, C31, C32, C33, C34, C35, C46, F6, F7, C21, C22, C23,
  C24, C26, C27, C28, C29, C30, C36, C37, C38, C39, C40, C41, C42, C43, C44,
 C45, C47, C48, C49, C50, C55, C59, F8, O9, O10, O11, O12, O13, O14, O15, O16,
 O17, O18, O19, O20, O21, O23, C21A, C22A, C23A, C24A, C26A, C27A, C28A, C29A,
 C30A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A, C45A, C47A, C48A,
 C49A, C50A, C55A, C58A, C59A, F8A, O9A, O10A, O11A, O12A, O13A, O14A, O15A,
 O16A, O17A, O18A, O19A, O20A, O21A, O23A, C56, F5, C51, C52, C53, C54, C57,
 C58, C60, O22, O24, C51A, C52A, C53A, C54A, C57A, C60A, O22A, O24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C7, C8, C9, C10}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C32, C33, C34, C35}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C67, C68, C69, C70}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C72, C73, C74, C75}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C77, C78, C79, C80}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12, C13, C14, C15}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17, C18, C19, C20}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C22, C23, C24, C25}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C27, C28, C29, C30}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C37, C38, C39, C40}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C42, C43, C44, C45}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C47, C48, C49, C50}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C52, C53, C54, C55}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C57, C58, C59, C60}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12A, C13A, C14A, C15A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17A, C18A, C19A, C20A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C22A, C23A, C24A, C25A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C27A, C28A, C29A, C30A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C37A, C38A, C39A, C40A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C42A, C43A, C44A, C45A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C47A, C48A, C49A, C50A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C52A, C53A, C54A, C55A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C77A, C78A, C79A, C80A}
8. Others
 Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=
 Sof(C17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=
 Sof(C22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=
 Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C36A)=
 Sof(C37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=
 Sof(C42A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C47A)=
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C51A)=Sof(C52A)=
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C57A)=Sof(C58A)=
 Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=
 Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(H65D)=
 Sof(H65E)=Sof(H65F)=Sof(Cr2A)=Sof(Cr3A)=Sof(Cr4A)=Sof(F8A)=Sof(F9A)=Sof(O6A)=
 Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=Sof(O13A)=Sof(O14A)=
 Sof(O15A)=Sof(O16A)=Sof(O17A)=Sof(O18A)=Sof(O19A)=Sof(O20A)=Sof(O21A)=
 Sof(O22A)=Sof(O23A)=Sof(O24A)=Sof(H85C)=Sof(H85D)=Sof(H1BC)=Sof(H1BD)=
 Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82)=Sof(H82C)=Sof(H82D)=Sof(C84)=Sof(H84A)=
 Sof(H84B)=Sof(H84C)=Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(C87A)=Sof(H87D)=
 Sof(H87E)=Sof(H87F)=Sof(C77A)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=
 Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C80A)=Sof(H80D)=Sof(H80E)=
 Sof(H80F)=1-FVAR(1)
 Sof(C77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C12)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(C27)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(C42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51)=Sof(C52)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(Cr2)=Sof(Cr3)=Sof(Cr4)=Sof(F8)=
 Sof(F9)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(O13)=
 Sof(O14)=Sof(O15)=Sof(O16)=Sof(O17)=Sof(O18)=Sof(O19)=Sof(O20)=Sof(O21)=
 Sof(O22)=Sof(O23)=Sof(O24)=Sof(H85A)=Sof(H85B)=Sof(H1AA)=Sof(H1AB)=Sof(C81)=
 Sof(H81A)=Sof(H81B)=Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 FVAR(1)
9.a Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C85(H85C,H85D), N1(H1AA,H1AB), N1(H1BC,H1BD), C81(H81A,H81B),
 C82A(H82A,H82B), C86(H86A,H86B), C81A(H81C,H81D), C82(H82C,H82D), C86A(H86C,
 H86D), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B), C92(H92A,H92B), N2(H2A,
 H2B), C94(H94A,H94B), C96(H96A,H96B)
9.b 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), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), 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), 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),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C18A(H18D,
 H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C23A(H23D,H23E,H23F),
 C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C28A(H28D,H28E,H28F), C29A(H29D,
 H29E,H29F), C30A(H30D,H30E,H30F), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F),
 C40A(H40D,H40E,H40F), C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C45A(H45D,
 H45E,H45F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F),
 C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C58A(H58D,
 H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C63A(H63D,H63E,H63F),
 C64A(H64D,H64E,H64F), C65A(H65D,H65E,H65F), C83(H83A,H83B,H83C), C87(H87A,H87B,
 H87C), C84(H84A,H84B,H84C), C87A(H87D,H87E,H87F), C97(H97A,H97B,H97C),
 C98(H98A,H98B,H98C), C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F), C80A(H80D,
 H80E,H80F)
9.c Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C93(H93A,H93B,H93C)
;
_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
C1 C 0.3317(6) 0.4036(3) 0.6243(5) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.3778(5) 0.4256(3) 0.6825(6) 0.048(3) Uani 1 1 d D . . . .
C3 C 0.3765(10) 0.4596(3) 0.6545(9) 0.100(6) Uani 1 1 d D . . . .
H3A H 0.323887 0.466358 0.637006 0.149 Uiso 1 1 calc R . . . .
H3B H 0.401693 0.473266 0.693907 0.149 Uiso 1 1 calc R . . . .
H3C H 0.403006 0.460690 0.615052 0.149 Uiso 1 1 calc R . . . .
C4 C 0.3361(11) 0.4250(5) 0.7452(8) 0.114(7) Uani 1 1 d D . . . .
H4A H 0.283713 0.431940 0.727457 0.171 Uiso 1 1 calc R . . . .
H4B H 0.336297 0.403771 0.763845 0.171 Uiso 1 1 calc R . . . .
H4C H 0.361895 0.438851 0.783803 0.171 Uiso 1 1 calc R . . . .
C5 C 0.4598(7) 0.4148(4) 0.7101(10) 0.109(7) Uani 1 1 d D . . . .
H5A H 0.486169 0.415173 0.670476 0.163 Uiso 1 1 calc R . . . .
H5B H 0.485644 0.428618 0.748773 0.163 Uiso 1 1 calc R . . . .
H5C H 0.460046 0.393539 0.728816 0.163 Uiso 1 1 calc R . . . .
C6 C 0.1886(8) 0.3542(3) 0.6703(6) 0.050(3) Uani 1 1 d . . . . .
C7 C 0.1474(7) 0.3489(3) 0.7320(6) 0.054(3) Uani 1 1 d D . . . .
C8 C 0.2030(9) 0.3315(4) 0.7936(7) 0.086(5) Uani 1 1 d D . . . .
H8A H 0.219052 0.312020 0.774758 0.129 Uiso 1 1 calc R . . . .
H8B H 0.247377 0.344525 0.812042 0.129 Uiso 1 1 calc R . . . .
H8C H 0.177506 0.326841 0.832634 0.129 Uiso 1 1 calc R . . . .
C9 C 0.0789(8) 0.3274(3) 0.7018(8) 0.074(4) Uani 1 1 d D . . . .
H9A H 0.096933 0.307971 0.684708 0.111 Uiso 1 1 calc R . . . .
H9B H 0.052089 0.322860 0.739933 0.111 Uiso 1 1 calc R . . . .
H9C H 0.044370 0.337795 0.661590 0.111 Uiso 1 1 calc R . . . .
C10 C 0.1207(10) 0.3796(3) 0.7591(7) 0.081(5) Uani 1 1 d D . . . .
H10A H 0.094872 0.375279 0.798138 0.122 Uiso 1 1 calc R . . . .
H10B H 0.164540 0.392990 0.777230 0.122 Uiso 1 1 calc R . . . .
H10C H 0.085671 0.390011 0.719416 0.122 Uiso 1 1 calc R . . . .
C11 C 0.2689(7) 0.2754(3) 0.4998(6) 0.052(2) Uani 1 1 d D U . . .
C31 C 0.6160(6) 0.3037(2) 0.2707(6) 0.049(2) Uani 1 1 d D U . . .
C32 C 0.6907(6) 0.2891(3) 0.2577(7) 0.068(3) Uani 1 1 d D U . . .
C33 C 0.6666(8) 0.2604(3) 0.2094(9) 0.091(5) Uani 1 1 d D U . . .
H33A H 0.641598 0.245353 0.234971 0.136 Uiso 1 1 calc R . . . .
H33B H 0.631409 0.266777 0.164704 0.136 Uiso 1 1 calc R . . . .
H33C H 0.711412 0.250793 0.197777 0.136 Uiso 1 1 calc R . . . .
C34 C 0.7299(10) 0.3135(4) 0.2216(14) 0.145(9) Uani 1 1 d D U . . .
H34A H 0.744150 0.331162 0.254191 0.217 Uiso 1 1 calc R . . . .
H34B H 0.775517 0.304491 0.210095 0.217 Uiso 1 1 calc R . . . .
H34C H 0.695514 0.320475 0.177022 0.217 Uiso 1 1 calc R . . . .
C35 C 0.7410(10) 0.2788(5) 0.3311(9) 0.140(8) Uani 1 1 d D U . . .
H35A H 0.714152 0.263126 0.353054 0.210 Uiso 1 1 calc R . . . .
H35B H 0.788423 0.270029 0.323420 0.210 Uiso 1 1 calc R . . . .
H35C H 0.752231 0.296844 0.363228 0.210 Uiso 1 1 calc R . . . .
C46 C 0.4732(7) 0.3729(2) 0.0705(6) 0.055(3) Uani 1 1 d D U . . .
C56 C 0.3643(7) 0.4817(2) 0.1163(6) 0.046(2) Uani 1 1 d D U . . .
C61 C 0.2805(6) 0.4947(2) 0.3447(6) 0.043(2) Uani 1 1 d . . . . .
C62 C 0.3306(10) 0.5164(4) 0.3981(10) 0.081(4) Uani 1 1 d . U . . .
C66 C 0.1124(6) 0.4971(2) 0.1862(6) 0.042(2) Uani 1 1 d . . . . .
C67 C 0.0657(7) 0.5239(3) 0.1427(7) 0.066(4) Uani 1 1 d D . . . .
C68 C 0.1082(9) 0.5385(4) 0.0881(9) 0.105(7) Uani 1 1 d D . . . .
H68A H 0.116151 0.522587 0.053700 0.157 Uiso 1 1 calc R . . . .
H68B H 0.077929 0.555490 0.062007 0.157 Uiso 1 1 calc R . . . .
H68C H 0.157306 0.546557 0.114246 0.157 Uiso 1 1 calc R . . . .
C69 C -0.0113(7) 0.5104(4) 0.1017(8) 0.084(5) Uani 1 1 d D . . . .
H69A H -0.002631 0.494856 0.066900 0.126 Uiso 1 1 calc R . . . .
H69B H -0.036955 0.500703 0.136234 0.126 Uiso 1 1 calc R . . . .
H69C H -0.042950 0.527186 0.076190 0.126 Uiso 1 1 calc R . . . .
C70 C 0.0524(10) 0.5483(3) 0.1973(10) 0.104(7) Uani 1 1 d D . . . .
H70A H 0.101195 0.556839 0.223115 0.156 Uiso 1 1 calc R . . . .
H70B H 0.020809 0.565132 0.171850 0.156 Uiso 1 1 calc R . . . .
H70C H 0.026805 0.538649 0.231894 0.156 Uiso 1 1 calc R . . . .
C71 C -0.0184(6) 0.4164(3) 0.2369(6) 0.044(2) Uani 1 1 d . . . . .
C72 C -0.0801(7) 0.4006(3) 0.1806(7) 0.061(3) Uani 1 1 d D . . . .
C73 C -0.1559(8) 0.4004(4) 0.2049(9) 0.090(5) Uani 1 1 d D . . . .
H73A H -0.194827 0.390189 0.168007 0.134 Uiso 1 1 calc R . . . .
H73B H -0.149536 0.389087 0.250543 0.134 Uiso 1 1 calc R . . . .
H73C H -0.171466 0.421813 0.211539 0.134 Uiso 1 1 calc R . . . .
C74 C -0.0895(11) 0.4203(5) 0.1109(7) 0.117(8) Uani 1 1 d D . . . .
H74A H -0.128853 0.411044 0.072718 0.176 Uiso 1 1 calc R . . . .
H74B H -0.104260 0.441526 0.120378 0.176 Uiso 1 1 calc R . . . .
H74C H -0.041499 0.420781 0.095424 0.176 Uiso 1 1 calc R . . . .
C75 C -0.0557(9) 0.3672(3) 0.1667(11) 0.096(6) Uani 1 1 d D . . . .
H75A H -0.095731 0.357239 0.130435 0.144 Uiso 1 1 calc R . . . .
H75B H -0.008873 0.367840 0.149272 0.144 Uiso 1 1 calc R . . . .
H75C H -0.047212 0.355292 0.211758 0.144 Uiso 1 1 calc R . . . .
C76 C 0.0231(7) 0.3573(3) 0.4760(7) 0.053(3) Uani 1 1 d . . . . .
C77 C -0.0519(7) 0.3384(3) 0.4466(7) 0.065(3) Uani 0.574(6) 1 d D U P A 1
C78 C -0.047(2) 0.3203(6) 0.3765(12) 0.070(7) Uani 0.574(6) 1 d D U P A 1
H78A H -0.002637 0.306728 0.386563 0.105 Uiso 0.574(6) 1 calc R . P A 1
H78B H -0.092943 0.307765 0.360558 0.105 Uiso 0.574(6) 1 calc R . P A 1
H78C H -0.042825 0.335144 0.338578 0.105 Uiso 0.574(6) 1 calc R . P A 1
C79 C -0.1217(15) 0.3599(7) 0.432(2) 0.096(10) Uani 0.574(6) 1 d D U P A 1
H79A H -0.117733 0.374715 0.393635 0.143 Uiso 0.574(6) 1 calc R . P A 1
H79B H -0.167676 0.347431 0.416285 0.143 Uiso 0.574(6) 1 calc R . P A 1
H79C H -0.123899 0.371257 0.475856 0.143 Uiso 0.574(6) 1 calc R . P A 1
C80 C -0.056(2) 0.3147(7) 0.5063(16) 0.109(11) Uani 0.574(6) 1 d D U P A 1
H80A H -0.011045 0.301369 0.514711 0.163 Uiso 0.574(6) 1 calc R . P A 1
H80B H -0.057778 0.325801 0.550895 0.163 Uiso 0.574(6) 1 calc R . P A 1
H80C H -0.101555 0.301975 0.491323 0.163 Uiso 0.574(6) 1 calc R . P A 1
Cr1 Cr 0.25710(9) 0.46010(3) 0.20758(9) 0.0357(3) Uani 1 1 d . . . . .
Cr5 Cr 0.42725(10) 0.29511(4) 0.51218(10) 0.0416(4) Uani 1 1 d D . . . .
Cr6 Cr 0.30031(12) 0.33525(4) 0.58766(9) 0.0466(4) Uani 1 1 d . . . . .
F1 F 0.0483(3) 0.42095(13) 0.4144(3) 0.0362(11) Uani 1 1 d . . . . .
F2 F 0.1733(3) 0.45194(12) 0.4631(3) 0.0359(11) Uani 1 1 d . . . . .
F3 F 0.1794(3) 0.40311(13) 0.3907(3) 0.0368(11) Uani 1 1 d . . . . .
F4 F 0.2030(3) 0.43520(12) 0.2660(3) 0.0367(11) Uani 1 1 d . . . . .
F5 F 0.3409(3) 0.42976(11) 0.2298(3) 0.0304(10) Uani 1 1 d . U . . .
F6 F 0.3958(3) 0.37337(11) 0.2046(3) 0.0321(11) Uani 1 1 d . U . . .
F7 F 0.4839(3) 0.34149(11) 0.3181(3) 0.0341(11) Uani 1 1 d . U . . .
F10 F 0.2299(4) 0.35696(14) 0.5106(3) 0.0489(14) Uani 1 1 d . . . . .
F11 F 0.0449(3) 0.48995(14) 0.3717(3) 0.0468(14) Uani 1 1 d . . . . .
F12 F 0.1078(4) 0.43732(14) 0.5803(3) 0.0491(14) Uani 1 1 d . . . . .
O1 O 0.3472(5) 0.37468(18) 0.6325(4) 0.0509(19) Uani 1 1 d . . . . .
O2 O 0.2807(4) 0.41498(16) 0.5733(4) 0.0462(17) Uani 1 1 d . . . . .
O3 O 0.2303(6) 0.3330(2) 0.6544(5) 0.073(3) Uani 1 1 d . . . . .
O4 O 0.1749(5) 0.38010(19) 0.6346(4) 0.0525(19) Uani 1 1 d . . . . .
O5 O 0.2539(5) 0.2948(2) 0.5454(5) 0.063(2) Uani 1 1 d . U . . .
O25 O 0.3085(4) 0.48388(16) 0.2940(4) 0.0455(17) Uani 1 1 d . . . . .
O26 O 0.2135(4) 0.48956(15) 0.3514(4) 0.0417(16) Uani 1 1 d . . . . .
O27 O 0.1800(5) 0.49313(19) 0.1776(5) 0.057(2) Uani 1 1 d . . . . .
O28 O 0.0796(4) 0.48055(19) 0.2251(4) 0.0501(18) Uani 1 1 d . . . . .
O29 O 0.0536(4) 0.40690(18) 0.2495(4) 0.0461(17) Uani 1 1 d . . . . .
O30 O -0.0315(4) 0.4414(2) 0.2713(4) 0.0512(19) Uani 1 1 d . . . . .
O31 O 0.0268(5) 0.37565(19) 0.5281(4) 0.057(2) Uani 1 1 d . . . . .
O32 O 0.0763(5) 0.35467(19) 0.4444(5) 0.061(2) Uani 1 1 d . . . . .
Th1 Th 0.14781(2) 0.40188(2) 0.51051(2) 0.03252(9) Uani 1 1 d . . . . .
Th2 Th 0.10950(2) 0.44984(2) 0.33688(2) 0.03184(9) Uani 1 1 d . . . . .
C12 C 0.2201(10) 0.2449(4) 0.4713(10) 0.065(5) Uani 0.574(6) 1 d D U P A 1
C13 C 0.2470(14) 0.2170(5) 0.5224(14) 0.088(7) Uani 0.574(6) 1 d D U P A 1
H13A H 0.299403 0.211792 0.521468 0.132 Uiso 0.574(6) 1 calc R . P A 1
H13B H 0.244049 0.222460 0.571640 0.132 Uiso 0.574(6) 1 calc R . P A 1
H13C H 0.214402 0.198973 0.506174 0.132 Uiso 0.574(6) 1 calc R . P A 1
C14 C 0.1377(11) 0.2527(6) 0.4734(14) 0.073(6) Uani 0.574(6) 1 d D U P A 1
H14A H 0.135191 0.258391 0.522656 0.109 Uiso 0.574(6) 1 calc R . P A 1
H14B H 0.119916 0.270114 0.440830 0.109 Uiso 0.574(6) 1 calc R . P A 1
H14C H 0.105547 0.234521 0.457982 0.109 Uiso 0.574(6) 1 calc R . P A 1
C15 C 0.2258(17) 0.2358(7) 0.3939(11) 0.094(8) Uani 0.574(6) 1 d D U P A 1
H15A H 0.278506 0.230903 0.393581 0.142 Uiso 0.574(6) 1 calc R . P A 1
H15B H 0.194001 0.217532 0.378107 0.142 Uiso 0.574(6) 1 calc R . P A 1
H15C H 0.208370 0.253125 0.360955 0.142 Uiso 0.574(6) 1 calc R . P A 1
C16 C 0.4181(14) 0.2908(5) 0.6673(8) 0.052(4) Uani 0.574(6) 1 d D U P A 1
C17 C 0.4615(7) 0.2785(3) 0.7440(6) 0.079(3) Uani 0.574(6) 1 d D U P A 1
C18 C 0.5209(13) 0.3042(5) 0.7765(14) 0.079(7) Uani 0.574(6) 1 d D U P A 1
H18A H 0.494565 0.323761 0.780173 0.119 Uiso 0.574(6) 1 calc R . P A 1
H18B H 0.548792 0.297740 0.824595 0.119 Uiso 0.574(6) 1 calc R . P A 1
H18C H 0.556392 0.306989 0.745073 0.119 Uiso 0.574(6) 1 calc R . P A 1
C19 C 0.500(2) 0.2478(5) 0.7375(17) 0.120(10) Uani 0.574(6) 1 d D U P A 1
H19A H 0.534660 0.250140 0.704874 0.180 Uiso 0.574(6) 1 calc R . P A 1
H19B H 0.529038 0.241276 0.785180 0.180 Uiso 0.574(6) 1 calc R . P A 1
H19C H 0.461965 0.232016 0.718238 0.180 Uiso 0.574(6) 1 calc R . P A 1
C20 C 0.4054(15) 0.2777(8) 0.7944(15) 0.091(8) Uani 0.574(6) 1 d D U P A 1
H20A H 0.382878 0.298353 0.795686 0.136 Uiso 0.574(6) 1 calc R . P A 1
H20B H 0.365373 0.262555 0.776159 0.136 Uiso 0.574(6) 1 calc R . P A 1
H20C H 0.432446 0.271815 0.843101 0.136 Uiso 0.574(6) 1 calc R . P A 1
C21 C 0.5760(14) 0.3286(6) 0.5212(9) 0.040(4) Uani 0.574(6) 1 d D U P A 1
C22 C 0.6393(9) 0.3463(4) 0.5766(10) 0.039(4) Uani 0.574(6) 1 d D U P A 1
C23 C 0.6922(12) 0.3202(4) 0.6158(13) 0.061(6) Uani 0.574(6) 1 d D U P A 1
H23A H 0.663329 0.306277 0.640331 0.092 Uiso 0.574(6) 1 calc R . P A 1
H23B H 0.712525 0.308348 0.580422 0.092 Uiso 0.574(6) 1 calc R . P A 1
H23C H 0.733982 0.329479 0.651298 0.092 Uiso 0.574(6) 1 calc R . P A 1
C24 C 0.6841(13) 0.3684(5) 0.5376(11) 0.057(5) Uani 0.574(6) 1 d D U P A 1
H24A H 0.705724 0.356509 0.503144 0.085 Uiso 0.574(6) 1 calc R . P A 1
H24B H 0.650078 0.384386 0.511873 0.085 Uiso 0.574(6) 1 calc R . P A 1
H24C H 0.725007 0.378218 0.573171 0.085 Uiso 0.574(6) 1 calc R . P A 1
C25 C 0.6055(15) 0.3653(4) 0.6309(12) 0.062(6) Uani 0.574(6) 1 d D U P A 1
H25A H 0.576907 0.351483 0.655902 0.092 Uiso 0.574(6) 1 calc R . P A 1
H25B H 0.646526 0.375191 0.666261 0.092 Uiso 0.574(6) 1 calc R . P A 1
H25C H 0.571598 0.381359 0.604964 0.092 Uiso 0.574(6) 1 calc R . P A 1
C26 C 0.5243(14) 0.2474(6) 0.4628(14) 0.057(5) Uani 0.574(6) 1 d D U P A 1
C27 C 0.5637(13) 0.2143(6) 0.4731(12) 0.073(5) Uani 0.574(6) 1 d D U P A 1
C28 C 0.5118(19) 0.1923(8) 0.4188(18) 0.113(11) Uani 0.574(6) 1 d D U P A 1
H28A H 0.461064 0.192069 0.428660 0.169 Uiso 0.574(6) 1 calc R . P A 1
H28B H 0.508690 0.199793 0.369505 0.169 Uiso 0.574(6) 1 calc R . P A 1
H28C H 0.532937 0.171287 0.423778 0.169 Uiso 0.574(6) 1 calc R . P A 1
C29 C 0.6437(13) 0.2151(5) 0.4587(18) 0.095(7) Uani 0.574(6) 1 d D U P A 1
H29A H 0.640911 0.222066 0.409127 0.142 Uiso 0.574(6) 1 calc R . P A 1
H29B H 0.675242 0.229526 0.492488 0.142 Uiso 0.574(6) 1 calc R . P A 1
H29C H 0.665905 0.194270 0.465290 0.142 Uiso 0.574(6) 1 calc R . P A 1
C30 C 0.568(2) 0.2033(7) 0.5509(13) 0.113(9) Uani 0.574(6) 1 d D U P A 1
H30A H 0.516480 0.202839 0.559888 0.170 Uiso 0.574(6) 1 calc R . P A 1
H30B H 0.589793 0.182492 0.557626 0.170 Uiso 0.574(6) 1 calc R . P A 1
H30C H 0.599130 0.217749 0.584824 0.170 Uiso 0.574(6) 1 calc R . P A 1
C36 C 0.4127(12) 0.2834(4) 0.2327(12) 0.036(4) Uani 0.574(6) 1 d D U P A 1
C37 C 0.3625(10) 0.2560(4) 0.1982(10) 0.050(4) Uani 0.574(6) 1 d D U P A 1
C38 C 0.3110(19) 0.2667(7) 0.1255(14) 0.112(10) Uani 0.574(6) 1 d D U P A 1
H38A H 0.342540 0.273471 0.092793 0.169 Uiso 0.574(6) 1 calc R . P A 1
H38B H 0.278748 0.249411 0.103678 0.169 Uiso 0.574(6) 1 calc R . P A 1
H38C H 0.279120 0.284049 0.134273 0.169 Uiso 0.574(6) 1 calc R . P A 1
C39 C 0.3128(17) 0.2455(8) 0.2494(16) 0.116(10) Uani 0.574(6) 1 d D U P A 1
H39A H 0.280860 0.262798 0.258045 0.174 Uiso 0.574(6) 1 calc R . P A 1
H39B H 0.280577 0.228151 0.227523 0.174 Uiso 0.574(6) 1 calc R . P A 1
H39C H 0.345147 0.238741 0.295324 0.174 Uiso 0.574(6) 1 calc R . P A 1
C40 C 0.414(2) 0.2296(9) 0.183(2) 0.124(11) Uani 0.574(6) 1 d D U P A 1
H40A H 0.444602 0.236979 0.150305 0.186 Uiso 0.574(6) 1 calc R . P A 1
H40B H 0.446825 0.222712 0.228419 0.186 Uiso 0.574(6) 1 calc R . P A 1
H40C H 0.382255 0.212122 0.160617 0.186 Uiso 0.574(6) 1 calc R . P A 1
C41 C 0.5527(17) 0.4070(6) 0.2512(18) 0.039(5) Uani 0.574(6) 1 d . U P A 1
C42 C 0.6267(10) 0.4237(4) 0.2901(10) 0.041(4) Uani 0.574(6) 1 d D U P A 1
C43 C 0.6533(16) 0.4437(6) 0.2325(13) 0.074(7) Uani 0.574(6) 1 d D U P A 1
H43A H 0.613700 0.458703 0.211794 0.111 Uiso 0.574(6) 1 calc R . P A 1
H43B H 0.699758 0.454803 0.255113 0.111 Uiso 0.574(6) 1 calc R . P A 1
H43C H 0.663188 0.430175 0.194185 0.111 Uiso 0.574(6) 1 calc R . P A 1
C44 C 0.6902(12) 0.4004(5) 0.3214(14) 0.062(6) Uani 0.574(6) 1 d D U P A 1
H44A H 0.699419 0.386910 0.282723 0.094 Uiso 0.574(6) 1 calc R . P A 1
H44B H 0.736691 0.411729 0.342917 0.094 Uiso 0.574(6) 1 calc R . P A 1
H44C H 0.674965 0.387670 0.358438 0.094 Uiso 0.574(6) 1 calc R . P A 1
C45 C 0.6113(14) 0.4452(5) 0.3505(13) 0.064(6) Uani 0.574(6) 1 d D U P A 1
H45A H 0.570859 0.459891 0.329944 0.095 Uiso 0.574(6) 1 calc R . P A 1
H45B H 0.595782 0.432645 0.387627 0.095 Uiso 0.574(6) 1 calc R . P A 1
H45C H 0.657509 0.456704 0.372106 0.095 Uiso 0.574(6) 1 calc R . P A 1
C47 C 0.5099(14) 0.3723(5) 0.0033(13) 0.076(6) Uani 0.574(6) 1 d D U P A 1
C48 C 0.517(2) 0.3377(6) -0.019(3) 0.111(11) Uani 0.574(6) 1 d D U P A 1
H48A H 0.549579 0.326473 0.020832 0.167 Uiso 0.574(6) 1 calc R . P A 1
H48B H 0.466256 0.328162 -0.029916 0.167 Uiso 0.574(6) 1 calc R . P A 1
H48C H 0.538198 0.336827 -0.061698 0.167 Uiso 0.574(6) 1 calc R . P A 1
C49 C 0.4585(17) 0.3909(8) -0.0576(14) 0.096(8) Uani 0.574(6) 1 d D U P A 1
H49A H 0.407836 0.381681 -0.069063 0.144 Uiso 0.574(6) 1 calc R . P A 1
H49B H 0.455209 0.412480 -0.042037 0.144 Uiso 0.574(6) 1 calc R . P A 1
H49C H 0.479844 0.390498 -0.100597 0.144 Uiso 0.574(6) 1 calc R . P A 1
C50 C 0.5900(15) 0.3870(7) 0.0213(16) 0.104(8) Uani 0.574(6) 1 d D U P A 1
H50A H 0.622766 0.375130 0.060087 0.156 Uiso 0.574(6) 1 calc R . P A 1
H50B H 0.611211 0.386532 -0.021726 0.156 Uiso 0.574(6) 1 calc R . P A 1
H50C H 0.586576 0.408514 0.036834 0.156 Uiso 0.574(6) 1 calc R . P A 1
C51 C 0.2344(11) 0.4163(4) 0.0760(11) 0.029(3) Uani 0.574(6) 1 d D U P A 1
C52 C 0.1822(16) 0.4045(6) 0.0028(13) 0.058(5) Uani 0.574(6) 1 d D U P A 1
C53 C 0.191(2) 0.4287(7) -0.0557(19) 0.064(7) Uani 0.574(6) 1 d D U P A 1
H53A H 0.243414 0.429469 -0.059852 0.095 Uiso 0.574(6) 1 calc R . P A 1
H53B H 0.158112 0.422754 -0.102163 0.095 Uiso 0.574(6) 1 calc R . P A 1
H53C H 0.175324 0.449275 -0.041741 0.095 Uiso 0.574(6) 1 calc R . P A 1
C54 C 0.0998(16) 0.4030(9) 0.0103(18) 0.082(8) Uani 0.574(6) 1 d D U P A 1
H54A H 0.083785 0.423543 0.023005 0.123 Uiso 0.574(6) 1 calc R . P A 1
H54B H 0.067265 0.396255 -0.035555 0.123 Uiso 0.574(6) 1 calc R . P A 1
H54C H 0.095703 0.388085 0.048243 0.123 Uiso 0.574(6) 1 calc R . P A 1
C55 C 0.2077(18) 0.3722(5) -0.0171(17) 0.069(7) Uani 0.574(6) 1 d D U P A 1
H55A H 0.260409 0.373286 -0.021802 0.103 Uiso 0.574(6) 1 calc R . P A 1
H55B H 0.203749 0.357313 0.020818 0.103 Uiso 0.574(6) 1 calc R . P A 1
H55C H 0.175311 0.365483 -0.062981 0.103 Uiso 0.574(6) 1 calc R . P A 1
C57 C 0.3770(13) 0.5080(5) 0.0633(12) 0.070(6) Uani 0.574(6) 1 d D U P A 1
C58 C 0.4473(18) 0.5245(8) 0.1081(16) 0.114(10) Uani 0.574(6) 1 d D U P A 1
H58A H 0.435680 0.532913 0.152218 0.171 Uiso 0.574(6) 1 calc R . P A 1
H58B H 0.489156 0.509631 0.120864 0.171 Uiso 0.574(6) 1 calc R . P A 1
H58C H 0.461984 0.541481 0.079754 0.171 Uiso 0.574(6) 1 calc R . P A 1
C59 C 0.3940(19) 0.4945(7) -0.0064(13) 0.096(8) Uani 0.574(6) 1 d D U P A 1
H59A H 0.348718 0.484119 -0.034338 0.144 Uiso 0.574(6) 1 calc R . P A 1
H59B H 0.408432 0.511413 -0.035224 0.144 Uiso 0.574(6) 1 calc R . P A 1
H59C H 0.435605 0.479563 0.005887 0.144 Uiso 0.574(6) 1 calc R . P A 1
C60 C 0.3074(16) 0.5295(7) 0.042(2) 0.129(10) Uani 0.574(6) 1 d D U P A 1
H60A H 0.264537 0.517825 0.014050 0.193 Uiso 0.574(6) 1 calc R . P A 1
H60B H 0.294238 0.537545 0.086182 0.193 Uiso 0.574(6) 1 calc R . P A 1
H60C H 0.319326 0.546936 0.013596 0.193 Uiso 0.574(6) 1 calc R . P A 1
C63 C 0.310(2) 0.5496(6) 0.369(2) 0.118(10) Uani 0.574(6) 1 d . U P A 1
H63A H 0.317775 0.551405 0.320198 0.178 Uiso 0.574(6) 1 calc R . P A 1
H63B H 0.256131 0.553651 0.368395 0.178 Uiso 0.574(6) 1 calc R . P A 1
H63C H 0.341298 0.564754 0.400650 0.178 Uiso 0.574(6) 1 calc R . P A 1
C64 C 0.321(3) 0.5099(11) 0.471(2) 0.118(11) Uani 0.574(6) 1 d . U P A 1
H64A H 0.353650 0.523963 0.505509 0.178 Uiso 0.574(6) 1 calc R . P A 1
H64B H 0.268283 0.513101 0.473295 0.178 Uiso 0.574(6) 1 calc R . P A 1
H64C H 0.335797 0.488362 0.484062 0.178 Uiso 0.574(6) 1 calc R . P A 1
C65 C 0.419(2) 0.5105(10) 0.397(4) 0.114(12) Uani 0.574(6) 1 d . U P A 1
H65A H 0.426305 0.514689 0.348414 0.171 Uiso 0.574(6) 1 calc R . P A 1
H65B H 0.450882 0.524373 0.431626 0.171 Uiso 0.574(6) 1 calc R . P A 1
H65C H 0.432040 0.488863 0.409903 0.171 Uiso 0.574(6) 1 calc R . P A 1
Cr2 Cr 0.4010(6) 0.4142(2) 0.1614(7) 0.0234(14) Uani 0.574(6) 1 d . . P A 1
Cr3 Cr 0.4789(5) 0.3447(2) 0.2095(5) 0.0310(14) Uani 0.574(6) 1 d . . P A 1
Cr4 Cr 0.5180(3) 0.30519(14) 0.3710(4) 0.0360(12) Uani 0.574(6) 1 d D . P A 1
F8 F 0.4280(12) 0.3082(6) 0.4095(15) 0.023(4) Uani 0.574(6) 1 d D U P A 1
F9 F 0.3826(11) 0.3336(7) 0.5289(17) 0.022(3) Uani 0.574(6) 1 d . U P A 1
O6 O 0.3218(10) 0.2755(5) 0.4708(9) 0.042(3) Uani 0.574(6) 1 d . U P A 1
O7 O 0.3736(6) 0.3129(2) 0.6678(4) 0.068(2) Uani 0.574(6) 1 d D U P A 1
O8 O 0.4300(13) 0.2775(4) 0.6120(10) 0.050(4) Uani 0.574(6) 1 d D U P A 1
O9 O 0.5284(9) 0.3123(3) 0.5475(10) 0.038(3) Uani 0.574(6) 1 d D U P A 1
O10 O 0.5730(7) 0.3314(3) 0.4527(8) 0.038(3) Uani 0.574(6) 1 d D U P A 1
O11 O 0.4682(11) 0.2524(4) 0.4911(11) 0.052(4) Uani 0.574(6) 1 d D U P A 1
O12 O 0.5526(7) 0.2659(3) 0.4243(7) 0.046(3) Uani 0.574(6) 1 d D U P A 1
O13 O 0.6094(7) 0.3029(3) 0.3347(7) 0.045(3) Uani 0.574(6) 1 d D U P A 1
O14 O 0.5676(7) 0.3154(3) 0.2165(7) 0.039(3) Uani 0.574(6) 1 d D U P A 1
O15 O 0.4600(7) 0.2779(2) 0.2927(7) 0.034(3) Uani 0.574(6) 1 d D U P A 1
O16 O 0.4072(7) 0.3086(3) 0.1952(9) 0.032(3) Uani 0.574(6) 1 d D U P A 1
O17 O 0.5561(8) 0.3785(3) 0.2307(9) 0.038(3) Uani 0.574(6) 1 d . U P A 1
O18 O 0.4926(10) 0.4238(4) 0.2356(9) 0.037(3) Uani 0.574(6) 1 d . U P A 1
O19 O 0.4734(8) 0.3473(3) 0.1055(8) 0.040(3) Uani 0.574(6) 1 d D U P A 1
O20 O 0.4553(9) 0.4000(3) 0.0886(12) 0.042(4) Uani 0.574(6) 1 d D U P A 1
O21 O 0.3049(10) 0.4073(4) 0.0865(10) 0.040(3) Uani 0.574(6) 1 d D U P A 1
O22 O 0.2080(4) 0.43568(19) 0.1182(4) 0.0463(16) Uani 0.574(6) 1 d D U P A 1
O23 O 0.4075(10) 0.4574(4) 0.1227(10) 0.045(4) Uani 0.574(6) 1 d . U P A 1
O24 O 0.3151(5) 0.48583(18) 0.1502(5) 0.057(2) Uani 0.574(6) 1 d . U P A 1
C12A C 0.1891(11) 0.2597(6) 0.4654(13) 0.067(6) Uani 0.426(6) 1 d D U P A 2
C13A C 0.1301(19) 0.2603(9) 0.5133(18) 0.083(9) Uani 0.426(6) 1 d D U P A 2
H13D H 0.115024 0.281814 0.519397 0.124 Uiso 0.426(6) 1 calc R . P A 2
H13E H 0.085548 0.248150 0.490189 0.124 Uiso 0.426(6) 1 calc R . P A 2
H13F H 0.152669 0.251345 0.560652 0.124 Uiso 0.426(6) 1 calc R . P A 2
C14A C 0.1573(17) 0.2762(7) 0.3931(14) 0.076(8) Uani 0.426(6) 1 d D U P A 2
H14D H 0.142190 0.297358 0.402305 0.114 Uiso 0.426(6) 1 calc R . P A 2
H14E H 0.196301 0.276878 0.364896 0.114 Uiso 0.426(6) 1 calc R . P A 2
H14F H 0.113162 0.264729 0.366116 0.114 Uiso 0.426(6) 1 calc R . P A 2
C15A C 0.2139(18) 0.2262(6) 0.455(2) 0.086(9) Uani 0.426(6) 1 d D U P A 2
H15D H 0.233692 0.216580 0.502056 0.129 Uiso 0.426(6) 1 calc R . P A 2
H15E H 0.170381 0.214222 0.428514 0.129 Uiso 0.426(6) 1 calc R . P A 2
H15F H 0.253521 0.226371 0.427294 0.129 Uiso 0.426(6) 1 calc R . P A 2
C16A C 0.4246(11) 0.2937(5) 0.6691(9) 0.053(5) Uani 0.426(6) 1 d D U P A 2
C17A C 0.4615(7) 0.2785(3) 0.7440(6) 0.079(3) Uani 0.426(6) 1 d D U P A 2
C18A C 0.5471(12) 0.2848(11) 0.754(3) 0.134(13) Uani 0.426(6) 1 d D U P A 2
H18D H 0.564511 0.275960 0.712623 0.200 Uiso 0.426(6) 1 calc R . P A 2
H18E H 0.556231 0.307224 0.755683 0.200 Uiso 0.426(6) 1 calc R . P A 2
H18F H 0.574891 0.275120 0.798384 0.200 Uiso 0.426(6) 1 calc R . P A 2
C19A C 0.4454(19) 0.2433(4) 0.7333(17) 0.075(8) Uani 0.426(6) 1 d D U P A 2
H19D H 0.467415 0.235630 0.694029 0.113 Uiso 0.426(6) 1 calc R . P A 2
H19E H 0.468008 0.232210 0.777904 0.113 Uiso 0.426(6) 1 calc R . P A 2
H19F H 0.390576 0.239807 0.721096 0.113 Uiso 0.426(6) 1 calc R . P A 2
C20A C 0.428(2) 0.2912(10) 0.805(2) 0.105(11) Uani 0.426(6) 1 d D U P A 2
H20D H 0.373799 0.286369 0.795093 0.158 Uiso 0.426(6) 1 calc R . P A 2
H20E H 0.453620 0.281693 0.850631 0.158 Uiso 0.426(6) 1 calc R . P A 2
H20F H 0.434960 0.313797 0.807929 0.158 Uiso 0.426(6) 1 calc R . P A 2
C21A C 0.5771(18) 0.3276(10) 0.5043(16) 0.043(5) Uani 0.426(6) 1 d D U P A 2
C22A C 0.6477(13) 0.3437(5) 0.5422(14) 0.050(5) Uani 0.426(6) 1 d D U P A 2
C23A C 0.7102(17) 0.3188(6) 0.567(2) 0.073(9) Uani 0.426(6) 1 d D U P A 2
H23D H 0.757139 0.329003 0.592548 0.109 Uiso 0.426(6) 1 calc R . P A 2
H23E H 0.693737 0.304195 0.600383 0.109 Uiso 0.426(6) 1 calc R . P A 2
H23F H 0.719245 0.307500 0.525504 0.109 Uiso 0.426(6) 1 calc R . P A 2
C24A C 0.675(2) 0.3668(8) 0.491(2) 0.084(10) Uani 0.426(6) 1 d D U P A 2
H24D H 0.720977 0.377146 0.516588 0.126 Uiso 0.426(6) 1 calc R . P A 2
H24E H 0.684606 0.355534 0.449251 0.126 Uiso 0.426(6) 1 calc R . P A 2
H24F H 0.635054 0.382392 0.474178 0.126 Uiso 0.426(6) 1 calc R . P A 2
C25A C 0.633(2) 0.3617(9) 0.6079(17) 0.075(9) Uani 0.426(6) 1 d D U P A 2
H25D H 0.679803 0.372203 0.632513 0.113 Uiso 0.426(6) 1 calc R . P A 2
H25E H 0.593286 0.377162 0.591561 0.113 Uiso 0.426(6) 1 calc R . P A 2
H25F H 0.617172 0.347188 0.641215 0.113 Uiso 0.426(6) 1 calc R . P A 2
C26A C 0.510(2) 0.2437(8) 0.4596(13) 0.050(5) Uani 0.426(6) 1 d D U P A 2
C27A C 0.5390(16) 0.2114(7) 0.4746(15) 0.069(6) Uani 0.426(6) 1 d D U P A 2
C28A C 0.542(3) 0.1967(12) 0.4008(17) 0.091(11) Uani 0.426(6) 1 d D U P A 2
H28D H 0.560686 0.175317 0.408366 0.136 Uiso 0.426(6) 1 calc R . P A 2
H28E H 0.490699 0.196470 0.369586 0.136 Uiso 0.426(6) 1 calc R . P A 2
H28F H 0.575487 0.208839 0.377902 0.136 Uiso 0.426(6) 1 calc R . P A 2
C29A C 0.6193(18) 0.2152(8) 0.522(2) 0.096(10) Uani 0.426(6) 1 d D U P A 2
H29D H 0.641988 0.194634 0.534018 0.144 Uiso 0.426(6) 1 calc R . P A 2
H29E H 0.650446 0.227165 0.495907 0.144 Uiso 0.426(6) 1 calc R . P A 2
H29F H 0.616615 0.226104 0.566628 0.144 Uiso 0.426(6) 1 calc R . P A 2
C30A C 0.490(2) 0.1921(7) 0.514(2) 0.089(9) Uani 0.426(6) 1 d D U P A 2
H30D H 0.510674 0.171104 0.522786 0.134 Uiso 0.426(6) 1 calc R . P A 2
H30E H 0.488617 0.201949 0.560283 0.134 Uiso 0.426(6) 1 calc R . P A 2
H30F H 0.437906 0.190838 0.484374 0.134 Uiso 0.426(6) 1 calc R . P A 2
C36A C 0.4099(19) 0.2884(8) 0.2084(12) 0.042(5) Uani 0.426(6) 1 d D U P A 2
C37A C 0.3581(14) 0.2636(7) 0.1630(16) 0.071(7) Uani 0.426(6) 1 d D U P A 2
C38A C 0.353(2) 0.2712(11) 0.0824(15) 0.118(12) Uani 0.426(6) 1 d D U P A 2
H38D H 0.330614 0.291908 0.071583 0.177 Uiso 0.426(6) 1 calc R . P A 2
H38E H 0.403255 0.270664 0.072428 0.177 Uiso 0.426(6) 1 calc R . P A 2
H38F H 0.320279 0.255755 0.052336 0.177 Uiso 0.426(6) 1 calc R . P A 2
C39A C 0.2791(15) 0.2650(8) 0.181(2) 0.086(9) Uani 0.426(6) 1 d D U P A 2
H39D H 0.257060 0.285650 0.168828 0.129 Uiso 0.426(6) 1 calc R . P A 2
H39E H 0.246132 0.249266 0.152569 0.129 Uiso 0.426(6) 1 calc R . P A 2
H39F H 0.284028 0.260988 0.232358 0.129 Uiso 0.426(6) 1 calc R . P A 2
C40A C 0.392(3) 0.2312(11) 0.182(3) 0.118(13) Uani 0.426(6) 1 d D U P A 2
H40D H 0.442497 0.230212 0.170618 0.176 Uiso 0.426(6) 1 calc R . P A 2
H40E H 0.397195 0.227204 0.233410 0.176 Uiso 0.426(6) 1 calc R . P A 2
H40F H 0.359299 0.215482 0.153621 0.176 Uiso 0.426(6) 1 calc R . P A 2
C41A C 0.549(3) 0.4152(8) 0.244(3) 0.043(6) Uani 0.426(6) 1 d . U P A 2
C42A C 0.6152(17) 0.4370(7) 0.2742(16) 0.064(7) Uani 0.426(6) 1 d D U P A 2
C43A C 0.635(3) 0.4549(12) 0.210(2) 0.118(14) Uani 0.426(6) 1 d D U P A 2
H43D H 0.677193 0.468968 0.228006 0.176 Uiso 0.426(6) 1 calc R . P A 2
H43E H 0.648748 0.440029 0.176188 0.176 Uiso 0.426(6) 1 calc R . P A 2
H43F H 0.590520 0.466860 0.185298 0.176 Uiso 0.426(6) 1 calc R . P A 2
C44A C 0.684(2) 0.4180(9) 0.314(3) 0.115(11) Uani 0.426(6) 1 d D U P A 2
H44D H 0.726324 0.432125 0.332652 0.172 Uiso 0.426(6) 1 calc R . P A 2
H44E H 0.670932 0.406465 0.353303 0.172 Uiso 0.426(6) 1 calc R . P A 2
H44F H 0.698948 0.403465 0.279624 0.172 Uiso 0.426(6) 1 calc R . P A 2
C45A C 0.590(3) 0.4600(10) 0.326(2) 0.117(13) Uani 0.426(6) 1 d D U P A 2
H45D H 0.631979 0.474162 0.346080 0.176 Uiso 0.426(6) 1 calc R . P A 2
H45E H 0.546610 0.472017 0.299942 0.176 Uiso 0.426(6) 1 calc R . P A 2
H45F H 0.575796 0.448536 0.365521 0.176 Uiso 0.426(6) 1 calc R . P A 2
C47A C 0.4805(16) 0.3662(6) -0.0113(16) 0.062(6) Uani 0.426(6) 1 d D U P A 2
C48A C 0.509(3) 0.3968(7) -0.039(3) 0.099(11) Uani 0.426(6) 1 d D U P A 2
H48D H 0.556901 0.403014 -0.006166 0.149 Uiso 0.426(6) 1 calc R . P A 2
H48E H 0.517877 0.393538 -0.087368 0.149 Uiso 0.426(6) 1 calc R . P A 2
H48F H 0.471409 0.413154 -0.040396 0.149 Uiso 0.426(6) 1 calc R . P A 2
C49A C 0.541(2) 0.3405(9) -0.007(4) 0.099(12) Uani 0.426(6) 1 d D U P A 2
H49D H 0.588570 0.347224 0.025299 0.148 Uiso 0.426(6) 1 calc R . P A 2
H49E H 0.523558 0.321330 0.011863 0.148 Uiso 0.426(6) 1 calc R . P A 2
H49F H 0.549899 0.336592 -0.055168 0.148 Uiso 0.426(6) 1 calc R . P A 2
C50A C 0.4057(18) 0.3559(10) -0.0617(19) 0.106(11) Uani 0.426(6) 1 d D U P A 2
H50D H 0.367716 0.372258 -0.064177 0.158 Uiso 0.426(6) 1 calc R . P A 2
H50E H 0.414120 0.352038 -0.110117 0.158 Uiso 0.426(6) 1 calc R . P A 2
H50F H 0.387779 0.336776 -0.043087 0.158 Uiso 0.426(6) 1 calc R . P A 2
C51A C 0.2211(17) 0.4141(9) 0.090(2) 0.044(5) Uani 0.426(6) 1 d D U P A 2
C52A C 0.165(2) 0.4058(10) 0.020(2) 0.073(8) Uani 0.426(6) 1 d D U P A 2
C53A C 0.178(4) 0.4284(13) -0.041(3) 0.096(13) Uani 0.426(6) 1 d D U P A 2
H53D H 0.142070 0.423270 -0.085956 0.144 Uiso 0.426(6) 1 calc R . P A 2
H53E H 0.168944 0.449781 -0.026765 0.144 Uiso 0.426(6) 1 calc R . P A 2
H53F H 0.229644 0.426330 -0.046654 0.144 Uiso 0.426(6) 1 calc R . P A 2
C54A C 0.086(3) 0.4114(13) 0.034(3) 0.097(12) Uani 0.426(6) 1 d D U P A 2
H54D H 0.047588 0.406460 -0.009149 0.146 Uiso 0.426(6) 1 calc R . P A 2
H54E H 0.079518 0.398093 0.074113 0.146 Uiso 0.426(6) 1 calc R . P A 2
H54F H 0.081711 0.433227 0.047200 0.146 Uiso 0.426(6) 1 calc R . P A 2
C55A C 0.175(3) 0.3722(10) -0.004(3) 0.091(12) Uani 0.426(6) 1 d D U P A 2
H55D H 0.138469 0.367781 -0.048831 0.137 Uiso 0.426(6) 1 calc R . P A 2
H55E H 0.226654 0.369361 -0.010847 0.137 Uiso 0.426(6) 1 calc R . P A 2
H55F H 0.166876 0.357864 0.033923 0.137 Uiso 0.426(6) 1 calc R . P A 2
C57A C 0.3988(16) 0.5119(5) 0.0903(15) 0.038(4) Uani 0.426(6) 1 d D U P A 2
C58A C 0.4860(16) 0.5115(6) 0.107(2) 0.059(7) Uani 0.426(6) 1 d . U P A 2
H58D H 0.503403 0.491861 0.090230 0.088 Uiso 0.426(6) 1 calc R . P A 2
H58E H 0.503996 0.528830 0.081631 0.088 Uiso 0.426(6) 1 calc R . P A 2
H58F H 0.505973 0.513678 0.158835 0.088 Uiso 0.426(6) 1 calc R . P A 2
C59A C 0.363(2) 0.5080(7) 0.0053(16) 0.054(6) Uani 0.426(6) 1 d . U P A 2
H59D H 0.384030 0.489364 -0.012564 0.080 Uiso 0.426(6) 1 calc R . P A 2
H59E H 0.307886 0.505891 -0.002825 0.080 Uiso 0.426(6) 1 calc R . P A 2
H59F H 0.375301 0.526264 -0.020496 0.080 Uiso 0.426(6) 1 calc R . P A 2
C60A C 0.3631(15) 0.5411(5) 0.1130(14) 0.040(5) Uani 0.426(6) 1 d . U P A 2
H60D H 0.307804 0.539091 0.100268 0.060 Uiso 0.426(6) 1 calc R . P A 2
H60E H 0.380191 0.543964 0.165203 0.060 Uiso 0.426(6) 1 calc R . P A 2
H60F H 0.378214 0.559116 0.087999 0.060 Uiso 0.426(6) 1 calc R . P A 2
C63A C 0.288(3) 0.5438(11) 0.430(3) 0.117(12) Uani 0.426(6) 1 d . U P A 2
H63D H 0.239441 0.535990 0.438290 0.176 Uiso 0.426(6) 1 calc R . P A 2
H63E H 0.319261 0.551137 0.475713 0.176 Uiso 0.426(6) 1 calc R . P A 2
H63F H 0.277677 0.561036 0.395486 0.176 Uiso 0.426(6) 1 calc R . P A 2
C64A C 0.355(3) 0.4956(12) 0.477(3) 0.099(11) Uani 0.426(6) 1 d . U P A 2
H64D H 0.308368 0.489568 0.492656 0.148 Uiso 0.426(6) 1 calc R . P A 2
H64E H 0.382486 0.476858 0.469658 0.148 Uiso 0.426(6) 1 calc R . P A 2
H64F H 0.386283 0.508397 0.514844 0.148 Uiso 0.426(6) 1 calc R . P A 2
C65A C 0.399(4) 0.5231(15) 0.383(5) 0.112(13) Uani 0.426(6) 1 d . U P A 2
H65D H 0.427070 0.537170 0.420308 0.168 Uiso 0.426(6) 1 calc R . P A 2
H65E H 0.427728 0.503902 0.382938 0.168 Uiso 0.426(6) 1 calc R . P A 2
H65F H 0.390968 0.533155 0.335945 0.168 Uiso 0.426(6) 1 calc R . P A 2
Cr2A Cr 0.3824(8) 0.4146(4) 0.1519(11) 0.034(3) Uani 0.426(6) 1 d . . P A 2
Cr3A Cr 0.4948(7) 0.3492(3) 0.2249(7) 0.039(2) Uani 0.426(6) 1 d . . P A 2
Cr4A Cr 0.4950(5) 0.2986(2) 0.3622(6) 0.0407(17) Uani 0.426(6) 1 d D . P A 2
F8A F 0.4102(18) 0.3055(10) 0.415(2) 0.034(7) Uani 0.426(6) 1 d D U P A 2
F9A F 0.3621(16) 0.3328(11) 0.524(3) 0.037(7) Uani 0.426(6) 1 d . U P A 2
O6A O 0.3397(16) 0.2704(8) 0.4964(13) 0.052(6) Uani 0.426(6) 1 d . U P A 2
O7A O 0.3736(6) 0.3129(2) 0.6678(4) 0.068(2) Uani 0.426(6) 1 d D U P A 2
O8A O 0.4489(18) 0.2870(6) 0.6150(11) 0.062(6) Uani 0.426(6) 1 d D U P A 2
O9A O 0.5215(13) 0.3243(5) 0.5363(13) 0.043(5) Uani 0.426(6) 1 d D U P A 2
O10A O 0.5743(10) 0.3147(6) 0.4425(10) 0.050(4) Uani 0.426(6) 1 d D U P A 2
O11A O 0.4914(14) 0.2590(6) 0.5100(15) 0.051(5) Uani 0.426(6) 1 d D U P A 2
O12A O 0.5040(14) 0.2545(5) 0.3965(12) 0.064(5) Uani 0.426(6) 1 d D U P A 2
O13A O 0.5808(12) 0.2887(5) 0.3115(12) 0.061(5) Uani 0.426(6) 1 d D U P A 2
O14A O 0.5928(13) 0.3286(4) 0.2408(13) 0.062(5) Uani 0.426(6) 1 d D U P A 2
O15A O 0.4176(14) 0.2830(4) 0.2754(12) 0.047(4) Uani 0.426(6) 1 d D U P A 2
O16A O 0.4369(14) 0.3121(5) 0.1829(13) 0.048(5) Uani 0.426(6) 1 d D U P A 2
O17A O 0.5534(14) 0.3869(6) 0.2597(14) 0.051(5) Uani 0.426(6) 1 d . U P A 2
O18A O 0.4909(15) 0.4276(6) 0.2034(13) 0.043(5) Uani 0.426(6) 1 d . U P A 2
O19A O 0.4234(14) 0.3938(6) 0.0723(16) 0.061(7) Uani 0.426(6) 1 d D U P A 2
O20A O 0.5093(15) 0.3575(6) 0.1249(10) 0.064(6) Uani 0.426(6) 1 d D U P A 2
O21A O 0.2856(13) 0.3996(5) 0.1022(13) 0.043(5) Uani 0.426(6) 1 d D U P A 2
O22A O 0.2080(4) 0.43568(19) 0.1182(4) 0.0463(16) Uani 0.426(6) 1 d . U P A 2
O23A O 0.3753(16) 0.4526(5) 0.0944(13) 0.053(6) Uani 0.426(6) 1 d . U P A 2
O24A O 0.3151(5) 0.48583(18) 0.1502(5) 0.057(2) Uani 0.426(6) 1 d . U P A 2
C85 C 0.3586(6) 0.3831(2) 0.3902(7) 0.052(2) Uani 1 1 d D U . . .
H85A H 0.397846 0.367950 0.384113 0.063 Uiso 0.574(6) 1 calc R . P A 1
H85B H 0.342061 0.377051 0.434470 0.063 Uiso 0.574(6) 1 calc R . P A 1
H85C H 0.403844 0.375120 0.374976 0.063 Uiso 0.426(6) 1 calc R . P A 2
H85D H 0.350475 0.369391 0.429593 0.063 Uiso 0.426(6) 1 calc R . P A 2
N1 N 0.2951(6) 0.3791(2) 0.3306(6) 0.057(2) Uani 1 1 d D U . . .
H1AA H 0.306315 0.387456 0.290422 0.068 Uiso 0.574(6) 1 calc R . P A 1
H1AB H 0.254806 0.389599 0.339712 0.068 Uiso 0.574(6) 1 calc R . P A 1
H1BC H 0.312074 0.382827 0.289962 0.068 Uiso 0.426(6) 1 calc R . P A 2
H1BD H 0.261806 0.394509 0.333785 0.068 Uiso 0.426(6) 1 calc R . P A 2
C81 C 0.2736(13) 0.3460(5) 0.316(2) 0.052(6) Uani 0.574(6) 1 d D U P A 1
H81A H 0.276147 0.335387 0.362876 0.063 Uiso 0.574(6) 1 calc R . P A 1
H81B H 0.311312 0.336007 0.293073 0.063 Uiso 0.574(6) 1 calc R . P A 1
C82A C 0.1935(17) 0.3409(8) 0.2674(14) 0.073(7) Uani 0.574(6) 1 d D U P A 1
H82A H 0.155228 0.352045 0.287544 0.087 Uiso 0.574(6) 1 calc R . P A 1
H82B H 0.180806 0.318453 0.265057 0.087 Uiso 0.574(6) 1 calc R . P A 1
C83 C 0.1934(19) 0.3535(8) 0.1896(15) 0.095(9) Uani 0.574(6) 1 d D U P A 1
H83A H 0.143113 0.350418 0.158105 0.142 Uiso 0.574(6) 1 calc R . P A 1
H83B H 0.205682 0.375672 0.192434 0.142 Uiso 0.574(6) 1 calc R . P A 1
H83C H 0.231169 0.342199 0.170026 0.142 Uiso 0.574(6) 1 calc R . P A 1
C86 C 0.3969(14) 0.4146(5) 0.4043(13) 0.061(7) Uani 0.574(6) 1 d D U P A 1
H86A H 0.357689 0.430821 0.402389 0.074 Uiso 0.574(6) 1 calc R . P A 1
H86B H 0.424094 0.419132 0.365853 0.074 Uiso 0.574(6) 1 calc R . P A 1
C87 C 0.4543(12) 0.4161(8) 0.4796(11) 0.061(6) Uani 0.574(6) 1 d D U P A 1
H87A H 0.477531 0.436732 0.486438 0.091 Uiso 0.574(6) 1 calc R . P A 1
H87B H 0.427419 0.412043 0.517981 0.091 Uiso 0.574(6) 1 calc R . P A 1
H87C H 0.493802 0.400358 0.481458 0.091 Uiso 0.574(6) 1 calc R . P A 1
C81A C 0.2493(17) 0.3491(8) 0.317(2) 0.044(6) Uani 0.426(6) 1 d D U P A 2
H81C H 0.223557 0.345816 0.357340 0.053 Uiso 0.426(6) 1 calc R . P A 2
H81D H 0.284167 0.331448 0.316917 0.053 Uiso 0.426(6) 1 calc R . P A 2
C82 C 0.189(2) 0.3497(9) 0.244(2) 0.071(8) Uani 0.426(6) 1 d D U P A 2
H82C H 0.213680 0.348855 0.202997 0.085 Uiso 0.426(6) 1 calc R . P A 2
H82D H 0.158354 0.369044 0.240256 0.085 Uiso 0.426(6) 1 calc R . P A 2
C84 C 0.136(2) 0.3204(8) 0.243(2) 0.089(11) Uani 0.426(6) 1 d D U P A 2
H84A H 0.097134 0.319959 0.198347 0.134 Uiso 0.426(6) 1 calc R . P A 2
H84B H 0.166568 0.301409 0.247312 0.134 Uiso 0.426(6) 1 calc R . P A 2
H84C H 0.111494 0.321506 0.284402 0.134 Uiso 0.426(6) 1 calc R . P A 2
C86A C 0.3785(16) 0.4152(6) 0.423(2) 0.057(7) Uani 0.426(6) 1 d D U P A 2
H86C H 0.357435 0.417887 0.465912 0.068 Uiso 0.426(6) 1 calc R . P A 2
H86D H 0.356534 0.431414 0.387088 0.068 Uiso 0.426(6) 1 calc R . P A 2
C87A C 0.4670(17) 0.4185(13) 0.444(3) 0.104(14) Uani 0.426(6) 1 d D U P A 2
H87D H 0.480517 0.439145 0.464586 0.157 Uiso 0.426(6) 1 calc R . P A 2
H87E H 0.488358 0.402550 0.479090 0.157 Uiso 0.426(6) 1 calc R . P A 2
H87F H 0.487460 0.416033 0.400523 0.157 Uiso 0.426(6) 1 calc R . P A 2
C88 C 0.1162(9) 0.5135(3) 0.5439(8) 0.073(4) Uani 1 1 d D . . . .
H88A H 0.171672 0.512997 0.547992 0.088 Uiso 1 1 calc R . . . .
H88B H 0.092119 0.501244 0.500803 0.088 Uiso 1 1 calc R . . . .
C89 C 0.0897(13) 0.5461(4) 0.5333(10) 0.108(7) Uani 1 1 d D . . . .
H89A H 0.116082 0.558592 0.575257 0.129 Uiso 1 1 calc R . . . .
H89B H 0.034877 0.546744 0.532191 0.129 Uiso 1 1 calc R . . . .
C90 C 0.1033(13) 0.5618(4) 0.4621(10) 0.101(6) Uani 1 1 d D . . . .
H90A H 0.157337 0.560932 0.462091 0.152 Uiso 1 1 calc GR . . . .
H90B H 0.086744 0.583493 0.460154 0.152 Uiso 1 1 calc GR . . . .
H90C H 0.074294 0.550613 0.419992 0.152 Uiso 1 1 calc GR . . . .
C91 C 0.1528(7) 0.5058(3) 0.6777(6) 0.062(3) Uani 1 1 d D . . . .
H91A H 0.149958 0.528280 0.687946 0.074 Uiso 1 1 calc R . . . .
H91B H 0.204858 0.501187 0.672600 0.074 Uiso 1 1 calc R . . . .
C92 C 0.1359(8) 0.4869(4) 0.7411(6) 0.067(4) Uani 1 1 d D . . . .
H92A H 0.134249 0.464545 0.728846 0.081 Uiso 1 1 calc R . . . .
H92B H 0.085462 0.492891 0.748641 0.081 Uiso 1 1 calc R . . . .
C93 C 0.1970(11) 0.4924(5) 0.8130(8) 0.105(6) Uani 1 1 d D . . . .
H93A H 0.247755 0.490867 0.803222 0.158 Uiso 1 1 calc GR . . . .
H93B H 0.191368 0.476625 0.848525 0.158 Uiso 1 1 calc GR . . . .
H93C H 0.190165 0.513086 0.831952 0.158 Uiso 1 1 calc GR . . . .
N2 N 0.0988(5) 0.4984(2) 0.6100(5) 0.052(2) Uani 1 1 d D . . . .
H2A H 0.051852 0.504401 0.613780 0.062 Uiso 1 1 calc R . . . .
H2B H 0.097917 0.477474 0.603741 0.062 Uiso 1 1 calc R . . . .
C94 C 0.3842(17) 0.1352(7) 0.263(2) 0.188(11) Uani 1 1 d . U . . .
H94A H 0.420893 0.124096 0.301191 0.226 Uiso 1 1 calc R . . . .
H94B H 0.398190 0.157468 0.264397 0.226 Uiso 1 1 calc R . . . .
C96 C 0.300(3) 0.1419(9) 0.353(3) 0.256(19) Uani 1 1 d . U . . .
H96A H 0.302526 0.164721 0.359734 0.307 Uiso 1 1 calc R . . . .
H96B H 0.336615 0.131441 0.391898 0.307 Uiso 1 1 calc R . . . .
C97 C 0.3828(16) 0.1193(8) 0.1787(19) 0.191(13) Uani 1 1 d . U . . .
H97A H 0.433227 0.121170 0.168379 0.287 Uiso 1 1 calc R . . . .
H97B H 0.368504 0.097390 0.178357 0.287 Uiso 1 1 calc R . . . .
H97C H 0.345946 0.130550 0.141797 0.287 Uiso 1 1 calc R . . . .
C98 C 0.207(3) 0.1275(16) 0.343(3) 0.38(4) Uani 1 1 d . U . . .
H98A H 0.189836 0.131533 0.387793 0.563 Uiso 1 1 calc R . . . .
H98B H 0.173335 0.137887 0.302807 0.563 Uiso 1 1 calc R . . . .
H98C H 0.206919 0.105101 0.334493 0.563 Uiso 1 1 calc R . . . .
O95 O 0.3071(13) 0.1313(6) 0.2730(14) 0.195(8) Uani 1 1 d . U . . .
C77A C -0.0519(7) 0.3384(3) 0.4466(7) 0.065(3) Uani 0.426(6) 1 d D . P A 2
C78A C -0.042(3) 0.3095(8) 0.402(2) 0.107(17) Uani 0.426(6) 1 d D U P A 2
H78D H -0.008721 0.294489 0.432412 0.160 Uiso 0.426(6) 1 calc R . P A 2
H78E H -0.091416 0.299884 0.382486 0.160 Uiso 0.426(6) 1 calc R . P A 2
H78F H -0.019256 0.315623 0.361652 0.160 Uiso 0.426(6) 1 calc R . P A 2
C79A C -0.1037(17) 0.3630(8) 0.401(2) 0.088(14) Uani 0.426(6) 1 d D U P A 2
H79D H -0.083009 0.369058 0.360117 0.132 Uiso 0.426(6) 1 calc R . P A 2
H79E H -0.154589 0.354358 0.384160 0.132 Uiso 0.426(6) 1 calc R . P A 2
H79F H -0.106543 0.381324 0.431394 0.132 Uiso 0.426(6) 1 calc R . P A 2
C80A C -0.086(3) 0.3293(10) 0.5113(17) 0.120(17) Uani 0.426(6) 1 d D U P A 2
H80D H -0.053385 0.313647 0.540528 0.179 Uiso 0.426(6) 1 calc R . P A 2
H80E H -0.088592 0.347722 0.540808 0.179 Uiso 0.426(6) 1 calc R . P A 2
H80F H -0.136638 0.320756 0.493575 0.179 Uiso 0.426(6) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.521(14) . ?
C1 O1 1.251(13) . ?
C1 O2 1.252(12) . ?
C2 C3 1.524(12) . ?
C2 C4 1.518(12) . ?
C2 C5 1.502(12) . ?
C6 C7 1.513(15) . ?
C6 O3 1.239(15) . ?
C6 O4 1.272(13) . ?
C7 C8 1.524(12) . ?
C7 C9 1.520(12) . ?
C7 C10 1.503(12) . ?
C11 O5 1.250(15) . ?
C11 C12 1.574(18) . ?
C11 O6 1.18(2) . ?
C11 C12A 1.57(2) . ?
C11 O6A 1.29(3) . ?
C31 C32 1.530(14) . ?
C31 O13 1.226(13) . ?
C31 O14 1.269(13) . ?
C31 O13A 1.260(15) . ?
C31 O14A 1.218(15) . ?
C32 C33 1.513(11) . ?
C32 C34 1.485(13) . ?
C32 C35 1.518(13) . ?
C46 C47 1.54(3) . ?
C46 O19 1.262(12) . ?
C46 O20 1.253(13) . ?
C46 C47A 1.59(3) . ?
C46 O19A 1.256(15) . ?
C46 O20A 1.254(15) . ?
C56 C57 1.537(17) . ?
C56 O23 1.269(19) . ?
C56 O24 1.202(12) . ?
C56 C57A 1.539(19) . ?
C56 O23A 1.32(3) . ?
C56 O24A 1.202(12) . ?
C61 C62 1.492(17) . ?
C61 O25 1.247(12) . ?
C61 O26 1.243(12) . ?
C62 C63 1.52(4) . ?
C62 C64 1.44(4) . ?
C62 C65 1.59(4) . ?
C62 C63A 1.57(4) . ?
C62 C64A 1.69(6) . ?
C62 C65A 1.33(6) . ?
C66 C67 1.525(13) . ?
C66 O27 1.257(12) . ?
C66 O28 1.241(12) . ?
C67 C68 1.526(12) . ?
C67 C69 1.518(12) . ?
C67 C70 1.504(13) . ?
C71 C72 1.492(14) . ?
C71 O29 1.310(12) . ?
C71 O30 1.280(13) . ?
C71 Th2 2.951(9) . ?
C72 C73 1.515(12) . ?
C72 C74 1.518(13) . ?
C72 C75 1.515(12) . ?
C76 C77 1.544(15) . ?
C76 O31 1.233(14) . ?
C76 O32 1.226(15) . ?
C76 Th1 2.865(11) . ?
C76 C77A 1.544(15) . ?
C77 C78 1.531(14) . ?
C77 C79 1.509(14) . ?
C77 C80 1.509(14) . ?
Cr1 F4 1.919(5) . ?
Cr1 F5 1.935(5) . ?
Cr1 O25 1.942(8) . ?
Cr1 O27 1.945(7) . ?
Cr1 O22 1.985(8) . ?
Cr1 O24 1.969(7) . ?
Cr1 O22A 1.985(8) . ?
Cr1 O24A 1.969(7) . ?
Cr5 F8 1.99(3) . ?
Cr5 F9 1.86(3) . ?
Cr5 O6 2.033(17) . ?
Cr5 O8 1.993(17) . ?
Cr5 O9 1.911(17) . ?
Cr5 O11 2.016(18) . ?
Cr5 F8A 1.82(4) . ?
Cr5 F9A 2.01(4) . ?
Cr5 O6A 1.84(3) . ?
Cr5 O8A 1.900(19) . ?
Cr5 O9A 2.04(2) . ?
Cr5 O11A 1.91(2) . ?
Cr6 F10 1.912(6) . ?
Cr6 O1 1.960(8) . ?
Cr6 O3 1.949(9) . ?
Cr6 O5 1.981(9) . ?
Cr6 F9 2.02(3) . ?
Cr6 O7 1.984(8) . ?
Cr6 F9A 1.79(4) . ?
Cr6 O7A 1.984(8) . ?
F1 Th1 2.356(5) . ?
F1 Th2 2.338(5) . ?
F2 Th1 2.372(5) . ?
F2 Th2 2.371(5) . ?
F3 Th1 2.424(5) . ?
F3 Th2 2.423(5) . ?
F4 Th2 2.423(5) . ?
F5 Cr2 1.951(14) . ?
F5 Cr2A 1.88(2) . ?
F6 Cr2 1.912(12) . ?
F6 Cr3 1.893(11) . ?
F6 Cr2A 1.986(19) . ?
F6 Cr3A 1.992(14) . ?
F7 Cr3 2.011(11) . ?
F7 Cr4 1.848(9) . ?
F7 Cr3A 1.820(15) . ?
F7 Cr4A 1.980(10) . ?
F10 Th1 2.389(6) . ?
F11 Th2 2.221(5) . ?
F12 Th1 2.202(6) . ?
O2 Th1 2.449(7) . ?
O4 Th1 2.433(7) . ?
O26 Th2 2.462(6) . ?
O28 Th2 2.409(7) . ?
O29 Th2 2.488(8) . ?
O30 Th2 2.551(8) . ?
O31 Th1 2.503(8) . ?
O32 Th1 2.528(8) . ?
Th1 Th2 3.7464(4) . ?
C12 C13 1.522(14) . ?
C12 C14 1.508(14) . ?
C12 C15 1.520(14) . ?
C16 C17 1.553(17) . ?
C16 O7 1.223(13) . ?
C16 O8 1.233(14) . ?
C17 C18 1.537(14) . ?
C17 C19 1.484(14) . ?
C17 C20 1.516(14) . ?
C21 C22 1.54(2) . ?
C21 O9 1.272(14) . ?
C21 O10 1.271(15) . ?
C22 C23 1.522(13) . ?
C22 C24 1.513(14) . ?
C22 C25 1.519(14) . ?
C26 C27 1.55(3) . ?
C26 O11 1.245(15) . ?
C26 O12 1.244(15) . ?
C27 C28 1.519(14) . ?
C27 C29 1.504(15) . ?
C27 C30 1.509(15) . ?
C36 C37 1.51(2) . ?
C36 O15 1.259(14) . ?
C36 O16 1.265(14) . ?
C37 C38 1.522(14) . ?
C37 C39 1.507(15) . ?
C37 C40 1.506(14) . ?
C41 C42 1.52(3) . ?
C41 O17 1.27(3) . ?
C41 O18 1.26(3) . ?
C42 C43 1.522(14) . ?
C42 C44 1.511(14) . ?
C42 C45 1.518(14) . ?
C47 C48 1.528(15) . ?
C47 C49 1.508(15) . ?
C47 C50 1.516(15) . ?
C51 C52 1.55(3) . ?
C51 O21 1.280(15) . ?
C51 O22 1.295(16) . ?
C52 C53 1.527(14) . ?
C52 C54 1.502(15) . ?
C52 C55 1.507(14) . ?
C57 C58 1.507(15) . ?
C57 C59 1.510(15) . ?
C57 C60 1.513(15) . ?
Cr2 O18 1.93(2) . ?
Cr2 O20 1.93(2) . ?
Cr2 O21 1.97(2) . ?
Cr2 O23 1.972(19) . ?
Cr3 O14 1.985(15) . ?
Cr3 O16 1.962(15) . ?
Cr3 O17 1.956(16) . ?
Cr3 O19 1.922(17) . ?
Cr4 F8 1.90(2) . ?
Cr4 O10 1.955(14) . ?
Cr4 O12 1.957(14) . ?
Cr4 O13 1.896(14) . ?
Cr4 O15 1.960(13) . ?
C12A C13A 1.522(15) . ?
C12A C14A 1.508(15) . ?
C12A C15A 1.506(15) . ?
C16A C17A 1.542(18) . ?
C16A O7A 1.212(15) . ?
C16A O8A 1.217(15) . ?
C17A C18A 1.513(15) . ?
C17A C19A 1.516(14) . ?
C17A C20A 1.495(15) . ?
C21A C22A 1.46(4) . ?
C21A O9A 1.271(16) . ?
C21A O10A 1.267(16) . ?
C22A C23A 1.524(14) . ?
C22A C24A 1.517(15) . ?
C22A C25A 1.511(15) . ?
C26A C27A 1.46(4) . ?
C26A O11A 1.242(16) . ?
C26A O12A 1.245(16) . ?
C27A C28A 1.520(15) . ?
C27A C29A 1.508(15) . ?
C27A C30A 1.507(15) . ?
C36A C37A 1.52(3) . ?
C36A O15A 1.245(16) . ?
C36A O16A 1.249(16) . ?
C37A C38A 1.515(15) . ?
C37A C39A 1.514(15) . ?
C37A C40A 1.506(15) . ?
C41A C42A 1.50(4) . ?
C41A O17A 1.23(4) . ?
C41A O18A 1.25(5) . ?
C42A C43A 1.518(15) . ?
C42A C44A 1.505(15) . ?
C42A C45A 1.508(15) . ?
C47A C48A 1.521(15) . ?
C47A C49A 1.518(16) . ?
C47A C50A 1.506(15) . ?
C51A C52A 1.50(5) . ?
C51A O21A 1.273(18) . ?
C51A O22A 1.10(4) . ?
C52A C53A 1.526(15) . ?
C52A C54A 1.505(15) . ?
C52A C55A 1.505(15) . ?
C57A C58A 1.51(4) . ?
C57A C59A 1.58(4) . ?
C57A C60A 1.49(3) . ?
Cr2A O18A 2.02(3) . ?
Cr2A O19A 2.00(3) . ?
Cr2A O21A 1.87(3) . ?
Cr2A O23A 1.92(3) . ?
Cr3A O14A 1.91(2) . ?
Cr3A O16A 1.94(3) . ?
Cr3A O17A 1.93(3) . ?
Cr3A O20A 1.97(2) . ?
Cr4A F8A 2.00(3) . ?
Cr4A O10A 1.93(2) . ?
Cr4A O12A 1.96(2) . ?
Cr4A O13A 2.010(19) . ?
Cr4A O15A 1.98(2) . ?
C85 N1 1.405(12) . ?
C85 C86 1.489(17) . ?
C85 C86A 1.493(18) . ?
N1 C81 1.456(17) . ?
N1 C81A 1.49(3) . ?
C81 C82A 1.521(18) . ?
C82A C83 1.544(19) . ?
C86 C87 1.539(18) . ?
C81A C82 1.535(19) . ?
C82 C84 1.551(19) . ?
C86A C87A 1.538(19) . ?
C88 C89 1.454(15) . ?
C88 N2 1.480(13) . ?
C89 C90 1.548(16) . ?
C91 C92 1.512(14) . ?
C91 N2 1.436(12) . ?
C92 C93 1.539(15) . ?
C94 C97 1.70(4) . ?
C94 O95 1.43(4) . ?
C96 C98 1.72(6) . ?
C96 O95 1.59(4) . ?
C77A C78A 1.514(15) . ?
C77A C79A 1.511(15) . ?
C77A C80A 1.512(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
O1 C1 C2 116.1(8) . . ?
O1 C1 O2 124.7(10) . . ?
O2 C1 C2 119.2(9) . . ?
C1 C2 C3 111.6(9) . . ?
C4 C2 C1 105.1(9) . . ?
C4 C2 C3 107.9(12) . . ?
C5 C2 C1 112.5(10) . . ?
C5 C2 C3 110.1(11) . . ?
C5 C2 C4 109.5(12) . . ?
O3 C6 C7 119.5(9) . . ?
O3 C6 O4 123.2(10) . . ?
O4 C6 C7 117.2(11) . . ?
C6 C7 C8 107.6(10) . . ?
C6 C7 C9 106.9(10) . . ?
C9 C7 C8 108.6(10) . . ?
C10 C7 C6 111.8(10) . . ?
C10 C7 C8 111.2(10) . . ?
C10 C7 C9 110.6(11) . . ?
O5 C11 C12 125.2(12) . . ?
O5 C11 C12A 104.0(14) . . ?
O5 C11 O6A 120.0(17) . . ?
O6 C11 O5 128.3(14) . . ?
O6 C11 C12 106.5(15) . . ?
O6A C11 C12A 135(2) . . ?
O13 C31 C32 114.8(11) . . ?
O13 C31 O14 126.1(12) . . ?
O14 C31 C32 119.1(10) . . ?
O13A C31 C32 117.4(12) . . ?
O14A C31 C32 119.5(14) . . ?
O14A C31 O13A 123.2(16) . . ?
C33 C32 C31 106.1(9) . . ?
C33 C32 C35 109.8(12) . . ?
C34 C32 C31 107.8(10) . . ?
C34 C32 C33 112.5(13) . . ?
C34 C32 C35 111.5(13) . . ?
C35 C32 C31 109.1(11) . . ?
O19 C46 C47 117.0(12) . . ?
O20 C46 C47 114.5(14) . . ?
O20 C46 O19 127.9(15) . . ?
O19A C46 C47A 111.3(18) . . ?
O20A C46 C47A 123.2(16) . . ?
O20A C46 O19A 125.4(19) . . ?
O23 C56 C57 118.0(13) . . ?
O24 C56 C57 117.5(12) . . ?
O24 C56 O23 124.4(11) . . ?
O23A C56 C57A 125.0(17) . . ?
O24A C56 C57A 115.6(13) . . ?
O24A C56 O23A 118.4(15) . . ?
O25 C61 C62 116.8(11) . . ?
O26 C61 C62 118.6(10) . . ?
O26 C61 O25 124.5(10) . . ?
C61 C62 C63 105.5(18) . . ?
C61 C62 C65 110(2) . . ?
C61 C62 C63A 116(2) . . ?
C61 C62 C64A 105(2) . . ?
C63 C62 C65 108(3) . . ?
C64 C62 C61 110(2) . . ?
C64 C62 C63 116(3) . . ?
C64 C62 C65 108(3) . . ?
C63A C62 C64A 96(3) . . ?
C65A C62 C61 115(4) . . ?
C65A C62 C63A 118(3) . . ?
C65A C62 C64A 103(4) . . ?
O27 C66 C67 116.8(9) . . ?
O28 C66 C67 117.2(9) . . ?
O28 C66 O27 126.0(9) . . ?
C66 C67 C68 111.2(9) . . ?
C69 C67 C66 108.0(10) . . ?
C69 C67 C68 109.9(11) . . ?
C70 C67 C66 107.3(10) . . ?
C70 C67 C68 110.7(12) . . ?
C70 C67 C69 109.7(11) . . ?
C72 C71 Th2 174.6(8) . . ?
O29 C71 C72 121.4(10) . . ?
O29 C71 Th2 56.8(5) . . ?
O30 C71 C72 122.2(10) . . ?
O30 C71 O29 116.2(9) . . ?
O30 C71 Th2 59.5(5) . . ?
C71 C72 C73 110.7(11) . . ?
C71 C72 C74 106.3(10) . . ?
C71 C72 C75 110.1(10) . . ?
C73 C72 C74 109.0(12) . . ?
C75 C72 C73 110.6(11) . . ?
C75 C72 C74 110.1(12) . . ?
C77 C76 Th1 168.5(8) . . ?
O31 C76 C77 119.5(11) . . ?
O31 C76 Th1 60.6(6) . . ?
O31 C76 C77A 119.5(11) . . ?
O32 C76 C77 118.7(11) . . ?
O32 C76 O31 121.7(11) . . ?
O32 C76 Th1 61.8(6) . . ?
O32 C76 C77A 118.7(11) . . ?
C77A C76 Th1 168.5(8) . . ?
C78 C77 C76 110.5(18) . . ?
C79 C77 C76 111.2(16) . . ?
C79 C77 C78 110.1(16) . . ?
C79 C77 C80 111.1(17) . . ?
C80 C77 C76 105.1(19) . . ?
C80 C77 C78 108.7(16) . . ?
F4 Cr1 F5 88.7(2) . . ?
F4 Cr1 O25 90.8(3) . . ?
F4 Cr1 O27 98.3(3) . . ?
F4 Cr1 O22 90.6(3) . . ?
F4 Cr1 O24 178.3(4) . . ?
F4 Cr1 O22A 90.6(3) . . ?
F4 Cr1 O24A 178.3(4) . . ?
F5 Cr1 O25 88.3(3) . . ?
F5 Cr1 O27 173.0(3) . . ?
F5 Cr1 O22 90.4(3) . . ?
F5 Cr1 O24 90.5(3) . . ?
F5 Cr1 O22A 90.4(3) . . ?
F5 Cr1 O24A 90.5(3) . . ?
O25 Cr1 O27 92.1(4) . . ?
O25 Cr1 O22 178.1(3) . . ?
O25 Cr1 O24 87.7(4) . . ?
O25 Cr1 O22A 178.1(3) . . ?
O25 Cr1 O24A 87.7(4) . . ?
O27 Cr1 O22 89.0(4) . . ?
O27 Cr1 O24 82.5(3) . . ?
O27 Cr1 O22A 89.0(4) . . ?
O27 Cr1 O24A 82.5(3) . . ?
O24 Cr1 O22 90.9(4) . . ?
O24A Cr1 O22A 90.9(4) . . ?
F8 Cr5 O6 87.3(8) . . ?
F8 Cr5 O11 88.9(10) . . ?
F9 Cr5 F8 90.8(13) . . ?
F9 Cr5 O6 91.5(8) . . ?
F9 Cr5 O8 95.2(11) . . ?
F9 Cr5 O9 90.8(7) . . ?
F9 Cr5 O11 176.1(8) . . ?
O8 Cr5 F8 174.0(9) . . ?
O8 Cr5 O6 91.7(7) . . ?
O8 Cr5 O11 85.1(8) . . ?
O9 Cr5 F8 90.9(8) . . ?
O9 Cr5 O6 177.1(8) . . ?
O9 Cr5 O8 89.8(8) . . ?
O9 Cr5 O11 93.1(6) . . ?
O11 Cr5 O6 84.6(8) . . ?
F8A Cr5 F9A 87(2) . . ?
F8A Cr5 O6A 91.9(12) . . ?
F8A Cr5 O8A 176.0(15) . . ?
F8A Cr5 O9A 91.0(12) . . ?
F8A Cr5 O11A 97.9(16) . . ?
F9A Cr5 O9A 87.8(11) . . ?
O6A Cr5 F9A 88.8(13) . . ?
O6A Cr5 O8A 91.7(11) . . ?
O6A Cr5 O9A 175.4(11) . . ?
O6A Cr5 O11A 91.8(12) . . ?
O8A Cr5 F9A 91.2(16) . . ?
O8A Cr5 O9A 85.3(11) . . ?
O8A Cr5 O11A 83.7(12) . . ?
O11A Cr5 F9A 175.0(16) . . ?
O11A Cr5 O9A 91.3(10) . . ?
F10 Cr6 O1 93.3(3) . . ?
F10 Cr6 O3 95.6(4) . . ?
F10 Cr6 O5 88.3(3) . . ?
F10 Cr6 F9 92.3(8) . . ?
F10 Cr6 O7 179.7(4) . . ?
F10 Cr6 O7A 179.7(4) . . ?
O1 Cr6 O5 178.2(4) . . ?
O1 Cr6 F9 88.3(7) . . ?
O1 Cr6 O7 86.4(4) . . ?
O1 Cr6 O7A 86.4(4) . . ?
O3 Cr6 O1 92.2(4) . . ?
O3 Cr6 O5 86.8(4) . . ?
O3 Cr6 F9 172.0(9) . . ?
O3 Cr6 O7 84.4(4) . . ?
O3 Cr6 O7A 84.4(4) . . ?
O5 Cr6 F9 92.4(7) . . ?
O5 Cr6 O7 92.0(4) . . ?
O5 Cr6 O7A 92.0(4) . . ?
O7 Cr6 F9 87.7(9) . . ?
F9A Cr6 F10 85.8(13) . . ?
F9A Cr6 O1 93.9(13) . . ?
F9A Cr6 O3 173.6(14) . . ?
F9A Cr6 O5 87.0(13) . . ?
F9A Cr6 O7A 94.3(13) . . ?
Th2 F1 Th1 105.92(19) . . ?
Th2 F2 Th1 104.35(19) . . ?
Th2 F3 Th1 101.26(18) . . ?
Cr1 F4 Th2 131.5(3) . . ?
Cr1 F5 Cr2 126.2(4) . . ?
Cr2A F5 Cr1 118.4(5) . . ?
Cr3 F6 Cr2 119.0(5) . . ?
Cr2A F6 Cr3A 122.9(6) . . ?
Cr4 F7 Cr3 121.9(4) . . ?
Cr3A F7 Cr4A 122.6(5) . . ?
Cr6 F10 Th1 132.5(3) . . ?
C1 O1 Cr6 135.5(7) . . ?
C1 O2 Th1 136.9(7) . . ?
C6 O3 Cr6 128.3(8) . . ?
C6 O4 Th1 142.6(7) . . ?
C11 O5 Cr6 134.5(8) . . ?
C61 O25 Cr1 128.5(7) . . ?
C61 O26 Th2 144.9(6) . . ?
C66 O27 Cr1 133.5(7) . . ?
C66 O28 Th2 140.0(7) . . ?
C71 O29 Th2 97.1(6) . . ?
C71 O30 Th2 94.9(6) . . ?
C76 O31 Th1 93.9(7) . . ?
C76 O32 Th1 92.9(7) . . ?
C76 Th1 Th2 100.4(2) . . ?
F1 Th1 C76 69.2(3) . . ?
F1 Th1 F2 65.57(18) . . ?
F1 Th1 F3 65.28(17) . . ?
F1 Th1 F10 128.6(2) . . ?
F1 Th1 O2 139.7(2) . . ?
F1 Th1 O4 143.6(2) . . ?
F1 Th1 O31 74.4(2) . . ?
F1 Th1 O32 72.0(2) . . ?
F1 Th1 Th2 36.87(12) . . ?
F2 Th1 C76 134.7(3) . . ?
F2 Th1 F3 62.21(18) . . ?
F2 Th1 F10 122.6(2) . . ?
F2 Th1 O2 74.5(2) . . ?
F2 Th1 O4 132.6(2) . . ?
F2 Th1 O31 133.2(2) . . ?
F2 Th1 O32 129.5(2) . . ?
F2 Th1 Th2 37.82(12) . . ?
F3 Th1 C76 97.7(3) . . ?
F3 Th1 O2 92.1(2) . . ?
F3 Th1 O4 147.9(2) . . ?
F3 Th1 O31 121.0(2) . . ?
F3 Th1 O32 76.3(3) . . ?
F3 Th1 Th2 39.36(12) . . ?
F10 Th1 C76 85.4(3) . . ?
F10 Th1 F3 75.53(19) . . ?
F10 Th1 O2 69.9(2) . . ?
F10 Th1 O4 73.1(2) . . ?
F10 Th1 O31 101.0(3) . . ?
F10 Th1 O32 67.3(2) . . ?
F10 Th1 Th2 114.89(14) . . ?
F12 Th1 C76 104.0(3) . . ?
F12 Th1 F1 86.0(2) . . ?
F12 Th1 F2 74.4(2) . . ?
F12 Th1 F3 134.7(2) . . ?
F12 Th1 F10 144.6(2) . . ?
F12 Th1 O2 88.2(2) . . ?
F12 Th1 O4 73.5(2) . . ?
F12 Th1 O31 79.7(3) . . ?
F12 Th1 O32 129.0(3) . . ?
F12 Th1 Th2 97.13(16) . . ?
O2 Th1 C76 150.2(3) . . ?
O2 Th1 O31 143.1(3) . . ?
O2 Th1 O32 137.3(3) . . ?
O2 Th1 Th2 104.98(17) . . ?
O4 Th1 C76 86.7(3) . . ?
O4 Th1 O2 70.7(3) . . ?
O4 Th1 O31 72.5(3) . . ?
O4 Th1 O32 97.8(3) . . ?
O4 Th1 Th2 169.50(19) . . ?
O31 Th1 C76 25.4(3) . . ?
O31 Th1 O32 50.5(3) . . ?
O31 Th1 Th2 111.0(2) . . ?
O32 Th1 C76 25.3(3) . . ?
O32 Th1 Th2 91.8(2) . . ?
C71 Th2 Th1 104.6(2) . . ?
F1 Th2 C71 75.1(3) . . ?
F1 Th2 F2 65.86(18) . . ?
F1 Th2 F3 65.57(17) . . ?
F1 Th2 F4 132.50(18) . . ?
F1 Th2 O26 136.8(2) . . ?
F1 Th2 O28 140.6(2) . . ?
F1 Th2 O29 81.5(2) . . ?
F1 Th2 O30 71.3(2) . . ?
F1 Th2 Th1 37.21(12) . . ?
F2 Th2 C71 140.5(3) . . ?
F2 Th2 F3 62.24(17) . . ?
F2 Th2 F4 108.51(18) . . ?
F2 Th2 O26 71.7(2) . . ?
F2 Th2 O28 143.2(2) . . ?
F2 Th2 O29 135.0(2) . . ?
F2 Th2 O30 132.7(2) . . ?
F2 Th2 Th1 37.83(12) . . ?
F3 Th2 C71 97.0(3) . . ?
F3 Th2 O26 101.9(2) . . ?
F3 Th2 O29 76.7(2) . . ?
F3 Th2 O30 116.1(2) . . ?
F3 Th2 Th1 39.38(12) . . ?
F4 Th2 C71 93.3(2) . . ?
F4 Th2 F3 70.63(17) . . ?
F4 Th2 O26 69.2(2) . . ?
F4 Th2 O29 71.3(2) . . ?
F4 Th2 O30 115.0(2) . . ?
F4 Th2 Th1 108.68(12) . . ?
F11 Th2 C71 100.0(3) . . ?
F11 Th2 F1 82.7(2) . . ?
F11 Th2 F2 81.1(2) . . ?
F11 Th2 F3 138.5(2) . . ?
F11 Th2 F4 144.7(2) . . ?
F11 Th2 O26 82.7(2) . . ?
F11 Th2 O28 79.4(2) . . ?
F11 Th2 O29 126.1(2) . . ?
F11 Th2 O30 74.4(2) . . ?
F11 Th2 Th1 99.43(16) . . ?
O26 Th2 C71 147.7(3) . . ?
O26 Th2 O29 138.2(2) . . ?
O26 Th2 O30 141.1(3) . . ?
O26 Th2 Th1 106.67(17) . . ?
O28 Th2 C71 73.9(3) . . ?
O28 Th2 F3 142.0(2) . . ?
O28 Th2 F4 73.1(2) . . ?
O28 Th2 O26 75.1(3) . . ?
O28 Th2 O29 81.2(3) . . ?
O28 Th2 O30 70.1(3) . . ?
O28 Th2 Th1 177.78(18) . . ?
O29 Th2 C71 26.1(3) . . ?
O29 Th2 O30 51.7(2) . . ?
O29 Th2 Th1 98.06(17) . . ?
O30 Th2 C71 25.6(3) . . ?
O30 Th2 Th1 107.78(18) . . ?
C13 C12 C11 110.5(14) . . ?
C14 C12 C11 106.1(16) . . ?
C14 C12 C13 108.8(15) . . ?
C14 C12 C15 110.6(16) . . ?
C15 C12 C11 112.2(15) . . ?
C15 C12 C13 108.6(16) . . ?
O7 C16 C17 115.8(12) . . ?
O7 C16 O8 125.9(16) . . ?
O8 C16 C17 118.3(15) . . ?
C18 C17 C16 106.4(15) . . ?
C19 C17 C16 111.1(15) . . ?
C19 C17 C18 111.0(15) . . ?
C19 C17 C20 114.4(16) . . ?
C20 C17 C16 108.5(16) . . ?
C20 C17 C18 105.0(14) . . ?
O9 C21 C22 117.0(15) . . ?
O10 C21 C22 119.3(16) . . ?
O10 C21 O9 124(2) . . ?
C23 C22 C21 104.5(15) . . ?
C24 C22 C21 111.1(14) . . ?
C24 C22 C23 110.0(14) . . ?
C24 C22 C25 108.9(13) . . ?
C25 C22 C21 111.4(16) . . ?
C25 C22 C23 110.9(14) . . ?
O11 C26 C27 118.8(19) . . ?
O12 C26 C27 114.0(19) . . ?
O12 C26 O11 127(3) . . ?
C28 C27 C26 106(2) . . ?
C29 C27 C26 112.0(18) . . ?
C29 C27 C28 110.5(18) . . ?
C29 C27 C30 109.7(17) . . ?
C30 C27 C26 108.3(18) . . ?
C30 C27 C28 110.2(18) . . ?
O15 C36 C37 116.6(13) . . ?
O15 C36 O16 126.7(16) . . ?
O16 C36 C37 116.3(14) . . ?
C36 C37 C38 109.3(15) . . ?
C39 C37 C36 109.3(18) . . ?
C39 C37 C38 109.3(17) . . ?
C39 C37 C40 111.4(18) . . ?
C40 C37 C36 109(2) . . ?
C40 C37 C38 108.6(17) . . ?
O17 C41 C42 119(2) . . ?
O18 C41 C42 116.6(19) . . ?
O18 C41 O17 124(2) . . ?
C41 C42 C43 106.9(19) . . ?
C44 C42 C41 111.9(15) . . ?
C44 C42 C43 108.0(14) . . ?
C44 C42 C45 110.3(14) . . ?
C45 C42 C41 110.4(17) . . ?
C45 C42 C43 109.1(15) . . ?
C48 C47 C46 108(3) . . ?
C49 C47 C46 108.0(18) . . ?
C49 C47 C48 111.3(18) . . ?
C49 C47 C50 109.4(17) . . ?
C50 C47 C46 111.2(18) . . ?
C50 C47 C48 108.8(18) . . ?
O21 C51 C52 114.3(17) . . ?
O21 C51 O22 124.7(19) . . ?
O22 C51 C52 120.8(16) . . ?
C53 C52 C51 106.1(18) . . ?
C54 C52 C51 109.5(18) . . ?
C54 C52 C53 110.4(16) . . ?
C54 C52 C55 109.7(16) . . ?
C55 C52 C51 110.7(19) . . ?
C55 C52 C53 110.3(16) . . ?
C58 C57 C56 101.7(17) . . ?
C58 C57 C59 110.4(17) . . ?
C58 C57 C60 113.1(18) . . ?
C59 C57 C56 111.6(16) . . ?
C59 C57 C60 108.3(16) . . ?
C60 C57 C56 111.7(17) . . ?
F5 Cr2 O21 89.9(7) . . ?
F5 Cr2 O23 90.8(7) . . ?
F6 Cr2 F5 86.7(6) . . ?
F6 Cr2 O18 89.9(7) . . ?
F6 Cr2 O20 95.6(7) . . ?
F6 Cr2 O21 92.8(6) . . ?
F6 Cr2 O23 176.6(9) . . ?
O18 Cr2 F5 87.5(7) . . ?
O18 Cr2 O20 95.5(8) . . ?
O18 Cr2 O21 176.1(9) . . ?
O18 Cr2 O23 87.7(8) . . ?
O20 Cr2 F5 176.2(9) . . ?
O20 Cr2 O21 86.9(9) . . ?
O20 Cr2 O23 87.1(9) . . ?
O21 Cr2 O23 89.5(8) . . ?
F6 Cr3 F7 87.1(4) . . ?
F6 Cr3 O14 178.5(5) . . ?
F6 Cr3 O16 90.8(5) . . ?
F6 Cr3 O17 92.7(6) . . ?
F6 Cr3 O19 93.1(6) . . ?
O14 Cr3 F7 92.2(6) . . ?
O16 Cr3 F7 88.0(6) . . ?
O16 Cr3 O14 90.4(7) . . ?
O17 Cr3 F7 88.6(6) . . ?
O17 Cr3 O14 86.0(6) . . ?
O17 Cr3 O16 175.0(9) . . ?
O19 Cr3 F7 179.3(6) . . ?
O19 Cr3 O14 87.7(7) . . ?
O19 Cr3 O16 91.3(6) . . ?
O19 Cr3 O17 92.1(7) . . ?
F7 Cr4 F8 86.7(9) . . ?
F7 Cr4 O10 89.6(5) . . ?
F7 Cr4 O12 178.2(5) . . ?
F7 Cr4 O13 93.2(6) . . ?
F7 Cr4 O15 92.0(5) . . ?
F8 Cr4 O10 89.0(9) . . ?
F8 Cr4 O12 93.5(10) . . ?
F8 Cr4 O15 88.6(9) . . ?
O10 Cr4 O12 92.2(6) . . ?
O10 Cr4 O15 177.0(7) . . ?
O12 Cr4 O15 86.2(5) . . ?
O13 Cr4 F8 178.4(9) . . ?
O13 Cr4 O10 89.4(6) . . ?
O13 Cr4 O12 86.7(7) . . ?
O13 Cr4 O15 93.0(6) . . ?
Cr4 F8 Cr5 122.2(13) . . ?
Cr5 F9 Cr6 120.6(15) . . ?
C11 O6 Cr5 125.9(14) . . ?
C16 O7 Cr6 132.1(9) . . ?
C16 O8 Cr5 129.8(15) . . ?
C21 O9 Cr5 136.7(15) . . ?
C21 O10 Cr4 129.2(14) . . ?
C26 O11 Cr5 126.3(19) . . ?
C26 O12 Cr4 134.8(16) . . ?
C31 O13 Cr4 128.6(10) . . ?
C31 O14 Cr3 132.8(10) . . ?
C36 O15 Cr4 133.4(11) . . ?
C36 O16 Cr3 127.6(13) . . ?
C41 O17 Cr3 132.3(16) . . ?
C41 O18 Cr2 125.7(17) . . ?
C46 O19 Cr3 124.3(10) . . ?
C46 O20 Cr2 132.0(15) . . ?
C51 O21 Cr2 136.7(16) . . ?
C51 O22 Cr1 133.4(11) . . ?
C56 O23 Cr2 134.0(12) . . ?
C56 O24 Cr1 137.4(7) . . ?
C13A C12A C11 116(2) . . ?
C14A C12A C11 107.0(17) . . ?
C14A C12A C13A 110.4(17) . . ?
C15A C12A C11 100.7(17) . . ?
C15A C12A C13A 110.7(18) . . ?
C15A C12A C14A 112.2(18) . . ?
O7A C16A C17A 117.4(13) . . ?
O7A C16A O8A 123(2) . . ?
O8A C16A C17A 119.7(15) . . ?
C18A C17A C16A 104(2) . . ?
C18A C17A C19A 110.0(17) . . ?
C19A C17A C16A 105.0(15) . . ?
C20A C17A C16A 112(2) . . ?
C20A C17A C18A 114.2(19) . . ?
C20A C17A C19A 110.8(17) . . ?
O9A C21A C22A 120(2) . . ?
O10A C21A C22A 120(2) . . ?
O10A C21A O9A 120(3) . . ?
C21A C22A C23A 108(2) . . ?
C21A C22A C24A 111(3) . . ?
C21A C22A C25A 110(2) . . ?
C24A C22A C23A 109.1(18) . . ?
C25A C22A C23A 109.9(18) . . ?
C25A C22A C24A 108.9(18) . . ?
O11A C26A C27A 119(2) . . ?
O11A C26A O12A 123(3) . . ?
O12A C26A C27A 118(2) . . ?
C26A C27A C28A 107(3) . . ?
C26A C27A C29A 105(3) . . ?
C26A C27A C30A 112(2) . . ?
C29A C27A C28A 111(2) . . ?
C30A C27A C28A 111(2) . . ?
C30A C27A C29A 110.3(19) . . ?
O15A C36A C37A 111(2) . . ?
O15A C36A O16A 124(3) . . ?
O16A C36A C37A 125(2) . . ?
C38A C37A C36A 108(2) . . ?
C39A C37A C36A 109(2) . . ?
C39A C37A C38A 110.7(19) . . ?
C40A C37A C36A 109(3) . . ?
C40A C37A C38A 111(2) . . ?
C40A C37A C39A 109.2(19) . . ?
O17A C41A C42A 120(4) . . ?
O17A C41A O18A 124(4) . . ?
O18A C41A C42A 116(3) . . ?
C41A C42A C43A 108(3) . . ?
C41A C42A C44A 110(3) . . ?
C41A C42A C45A 108(3) . . ?
C44A C42A C43A 110.0(19) . . ?
C44A C42A C45A 111(2) . . ?
C45A C42A C43A 110(2) . . ?
C48A C47A C46 106(2) . . ?
C49A C47A C46 107(3) . . ?
C49A C47A C48A 109.6(19) . . ?
C50A C47A C46 114(2) . . ?
C50A C47A C48A 111(2) . . ?
C50A C47A C49A 110(2) . . ?
O21A C51A C52A 116(3) . . ?
O22A C51A C52A 116(3) . . ?
O22A C51A O21A 126(3) . . ?
C51A C52A C53A 109(3) . . ?
C51A C52A C54A 105(3) . . ?
C51A C52A C55A 112(3) . . ?
C54A C52A C53A 109.2(19) . . ?
C54A C52A C55A 112(2) . . ?
C55A C52A C53A 109(2) . . ?
C56 C57A C59A 97.5(18) . . ?
C58A C57A C56 113.0(19) . . ?
C58A C57A C59A 111(3) . . ?
C60A C57A C56 111.8(18) . . ?
C60A C57A C58A 116(2) . . ?
C60A C57A C59A 106(2) . . ?
F5 Cr2A F6 86.5(9) . . ?
F5 Cr2A O18A 92.2(11) . . ?
F5 Cr2A O19A 173.7(14) . . ?
F5 Cr2A O23A 99.2(11) . . ?
F6 Cr2A O18A 90.4(9) . . ?
F6 Cr2A O19A 87.7(11) . . ?
O19A Cr2A O18A 90.2(13) . . ?
O21A Cr2A F5 91.2(10) . . ?
O21A Cr2A F6 86.6(10) . . ?
O21A Cr2A O18A 175.3(15) . . ?
O21A Cr2A O19A 86.1(13) . . ?
O21A Cr2A O23A 94.0(12) . . ?
O23A Cr2A F6 174.2(14) . . ?
O23A Cr2A O18A 88.6(13) . . ?
O23A Cr2A O19A 86.6(14) . . ?
F7 Cr3A F6 89.7(7) . . ?
F7 Cr3A O14A 93.4(8) . . ?
F7 Cr3A O16A 94.6(9) . . ?
F7 Cr3A O17A 89.6(9) . . ?
F7 Cr3A O20A 178.6(11) . . ?
O14A Cr3A F6 175.7(10) . . ?
O14A Cr3A O16A 94.4(11) . . ?
O14A Cr3A O17A 85.4(11) . . ?
O14A Cr3A O20A 85.3(10) . . ?
O16A Cr3A F6 88.3(8) . . ?
O16A Cr3A O20A 86.0(12) . . ?
O17A Cr3A F6 91.7(9) . . ?
O17A Cr3A O16A 175.8(13) . . ?
O17A Cr3A O20A 89.8(12) . . ?
O20A Cr3A F6 91.6(8) . . ?
F7 Cr4A F8A 93.2(13) . . ?
F7 Cr4A O13A 90.5(6) . . ?
F7 Cr4A O15A 88.7(7) . . ?
F8A Cr4A O13A 176.3(14) . . ?
O10A Cr4A F7 89.2(7) . . ?
O10A Cr4A F8A 93.7(14) . . ?
O10A Cr4A O12A 95.1(11) . . ?
O10A Cr4A O13A 86.5(10) . . ?
O10A Cr4A O15A 176.2(10) . . ?
O12A Cr4A F7 174.7(9) . . ?
O12A Cr4A F8A 89.6(14) . . ?
O12A Cr4A O13A 86.7(9) . . ?
O12A Cr4A O15A 86.8(10) . . ?
O15A Cr4A F8A 89.6(14) . . ?
O15A Cr4A O13A 90.4(10) . . ?
Cr5 F8A Cr4A 119(2) . . ?
Cr6 F9A Cr5 125(3) . . ?
C11 O6A Cr5 134(2) . . ?
C16A O7A Cr6 133.9(10) . . ?
C16A O8A Cr5 140(2) . . ?
C21A O9A Cr5 130(2) . . ?
C21A O10A Cr4A 136.7(19) . . ?
C26A O11A Cr5 134(3) . . ?
C26A O12A Cr4A 130(2) . . ?
C31 O13A Cr4A 135.4(13) . . ?
C31 O14A Cr3A 131.9(16) . . ?
C36A O15A Cr4A 131.1(18) . . ?
C36A O16A Cr3A 135(2) . . ?
C41A O17A Cr3A 136(3) . . ?
C41A O18A Cr2A 138(2) . . ?
C46 O19A Cr2A 135(2) . . ?
C46 O20A Cr3A 134.9(17) . . ?
C51A O21A Cr2A 128(2) . . ?
C51A O22A Cr1 136.8(17) . . ?
C56 O23A Cr2A 126.7(18) . . ?
C56 O24A Cr1 137.4(7) . . ?
N1 C85 C86 120.0(12) . . ?
N1 C85 C86A 120.3(17) . . ?
C85 N1 C81 113.0(14) . . ?
C85 N1 C81A 122.9(17) . . ?
N1 C81 C82A 115(2) . . ?
C81 C82A C83 108(3) . . ?
C85 C86 C87 112(2) . . ?
N1 C81A C82 112(3) . . ?
C81A C82 C84 107(3) . . ?
C85 C86A C87A 109(3) . . ?
C89 C88 N2 113.5(12) . . ?
C88 C89 C90 114.3(13) . . ?
N2 C91 C92 111.2(10) . . ?
C91 C92 C93 112.1(12) . . ?
C91 N2 C88 114.5(10) . . ?
O95 C94 C97 105(2) . . ?
O95 C96 C98 95(3) . . ?
C94 O95 C96 112(3) . . ?
C78A C77A C76 114(2) . . ?
C79A C77A C76 102.2(17) . . ?
C79A C77A C78A 112.3(19) . . ?
C79A C77A C80A 108.5(18) . . ?
C80A C77A C76 108.3(18) . . ?
C80A C77A C78A 110.7(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xrepw772
_database_code_depnum_ccdc_archive 'CCDC 1813192'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_xrepw772            
;
PROBLEM: Atom C64             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: ...
;
_vrf_PLAT220_xrepw772            
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.5 Ratio 
RESPONSE: Oscillating methyls of t-butyl moieties results in elongated ellipsoids. This disorder was modelled where reasonable. However, this was not possible for all groups as it resulted in overparameterisation and a break down of the refinement.
;
_vrf_PLAT241_xrepw772            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O22 Check 
RESPONSE: There is a slight disorder of the carboxylate moieties around the edge of the rings. Attempts to model this resulted in overparameterisation of the model and a breakdown in refinement and were therefore left as elongated ellipsoids
;
_vrf_PLAT242_xrepw772            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C27 Check 
RESPONSE: Large range of Ueq for neighbouring atoms due to oscillating methyl groups of the tBu moieties. This also causes the tButyl pivot carbons to have a low Ueq in comparison to the adjoining methyl carbons.
;
_vrf_PLAT342_xrepw772            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05437 Ang.  
RESPONSE: ...
;
# end Validation Reply Form

_audit_creation_date             2017-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H150 Cr6 F8 O35 S U2, C6 H16 N, 2(C7 H8)'
_chemical_formula_sum            'C102 H182 Cr6 F8 N O35 S U2'
_chemical_formula_weight         2954.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   33.1772(7)
_cell_length_b                   32.7339(8)
_cell_length_c                   13.1235(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14252.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      67.569
_cell_measurement_theta_min      2.693
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.689
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1310 before and 0.0870 after correction. The Ratio of minimum to maximum transmission is 0.5320. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5988
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            105200
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.692
_diffrn_reflns_theta_min         1.331
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                18855
_reflns_number_total             25941
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         2.645
_refine_diff_density_min         -2.696
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 
;
 Flack x determined using 6108 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1557
_refine_ls_number_reflns         25941
_refine_ls_number_restraints     4230
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      0.984
_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)+(0.1530P)²+23.3800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2549
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8339(16)
 0.1661(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C4X-C3X
 2.9 with sigma of 0.02
 C3X-C4X = C8X-C7X
 2.665 with sigma of 0.02
 C8X-O5X = C3X-O1X = C4X-O1X = C7X-O5X
 2.608 with sigma of 0.02
 S2X-C3X = S2X-C4X = S6X-C8X = S6X-C7X
 1.761 with sigma of 0.02
 S6X-O5X = S2X-O1X
 1.504 with sigma of 0.02
 C70-C67 = C69-C67 = C67-C68
 1.54 with sigma of 0.02
 N4C-C5C = N4B-C5B = N4C-C3C = N4B-C3B
 1.45 with sigma of 0.02
 C2B-C3B = C2C-C3C = C2C-C1C = C2B-C1B = C7C-C6C = C6C-C5C = C6B-C5B = C7B-C6B
 1.54 with sigma of 0.02
 C1C-C3C = C3B-C1B = C5C-C3C = C3B-C5B = C7B-C5B = C7C-C5C
 2.35 with sigma of 0.02
 C6AA-C3AA
 1.54 with sigma of 0.02
 C7D-C1D
 1.54 with sigma of 0.02
 S6X-C7X \\sim S6X-C8X \\sim S2X-C3X \\sim S2X-C4X
 with sigma of 0.02
 U2-F7 \\sim U1-F6
 with sigma of 0.02
 U1-O1X \\sim U2-O5X
 with sigma of 0.02
 C6D-C7D \\sim C7D-C2D
 with sigma of 0.02
 C55A-C52 \\sim C55-C52 \\sim C53A-C52 \\sim C53-C52 \\sim C54A-C52 \\sim
C54-C52
 with sigma of 0.02
 C7AA-C3AA \\sim C3AA-C8AA
 with sigma of 0.02
 O9-C21 \\sim O9-C21A \\sim O10-C21A \\sim O10-C21
 with sigma of 0.02
4. Restrained planarity
 C6AA, C1BA, C0BA, C7AA, C9AA, C8AA, C3AA
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
S6X \\sim C7X \\sim C8X: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
S2X \\sim C3X \\sim C4X: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C66 \\sim C67 \\sim C70 \\sim C68 \\sim C69: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
N4C \\sim C1C \\sim C2C \\sim C3C \\sim C5C \\sim C6C \\sim C7C \\sim N4B \\sim
C5B \\sim C3B \\sim C6B \\sim C2B \\sim C7B \\sim C1B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
F7 \\sim O5X \\sim S6X \\sim C7X \\sim C8X \\sim C3X \\sim S2X \\sim C4X \\sim
O1X \\sim F6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C6AA \\sim C8AA \\sim C7AA \\sim C3AA \\sim C9AA \\sim C1BA \\sim C0BA: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C53 \\sim C52 \\sim C54A \\sim C54 \\sim C55A \\sim C55 \\sim C53A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C4X) \\sim Ueq, Uanis(C7X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F35) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(F34) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C1D) \\sim Ueq, Uanis(C6D) \\sim Ueq, Uanis(C2D) \\sim Ueq, Uanis(C7D)
\\sim Ueq, Uanis(C5D) \\sim Ueq, Uanis(C3D) \\sim Ueq, Uanis(C4D) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7C) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C7, C8, C9, C10}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12, C13, C14, C15}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17, C18, C19, C20}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C22, C23, C24, C25}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C27, C28, C29, C30}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C32, C33, C34, C35}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C37, C38, C39, C40}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C42, C43, C44, C45}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C47, C48, C49, C50}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C52, C53, C54, C55}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C57, C58, C59, C60}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C62, C63, C64, C65}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C72, C73, C74, C75}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C77, C78, C79, C80}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C67, C68, C69, C70}
{C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C53A, C54A, C55A}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C21A, C22A, C23A, C24A, C25A}
8. Others
 Sof(F7)=Sof(S2X)=Sof(O1X)=Sof(C3X)=Sof(H3XA)=Sof(H3XB)=Sof(H3XC)=Sof(C4X)=
 Sof(H4XA)=Sof(H4XB)=Sof(H4XC)=1-FVAR(1)
 Sof(F6)=Sof(S6X)=Sof(O5X)=Sof(C7X)=Sof(H7XA)=Sof(H7XB)=Sof(H7XC)=Sof(C8X)=
 Sof(H8XA)=Sof(H8XB)=Sof(H8XC)=FVAR(1)
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C3C)=
 Sof(H3CA)=Sof(H3CB)=Sof(N4C)=Sof(H4CA)=Sof(H4CB)=Sof(C5C)=Sof(H5CA)=Sof(H5CB)=
 Sof(C6C)=Sof(H6CA)=Sof(H6CB)=Sof(C7C)=Sof(H7CA)=Sof(H7CB)=Sof(H7CC)=1-FVAR(2)
 Sof(N4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=Sof(H1BC)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=
 Sof(H7BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=FVAR(2)
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(3)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(3)
 Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(4)
 Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(4)
9.a Secondary CH2 refined with riding coordinates:
 N4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), N4C(H4CA,H4CB), C5C(H5CA,H5CB),
 C6C(H6CA,H6CB)
9.b 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), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C7X(H7XA,
 H7XB,H7XC), C8X(H8XA,H8XB,H8XC), C3X(H3XA,H3XB,H3XC), C4X(H4XA,H4XB,H4XC),
 C1B(H1BA,H1BB,H1BC), C7B(H7BA,H7BB,H7BC), C7D(H7DA,H7DB,H7DC), C1C(H1CA,H1CB,
 H1CC), C7C(H7CA,H7CB,H7CC), C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F),
 C55A(H55D,H55E,H55F), C3AA(H3AA,H3AB,H3AC), C23A(H23D,H23E,H23F), C24A(H24D,
 H24E,H24F), C25A(H25D,H25E,H25F)
9.c Aromatic/amide H refined with riding coordinates:
 C6D(H6D), C5D(H5D), C4D(H4D), C3D(H3D), C2D(H2D), C8AA(H8AA), C9AA(H9AA),
 C0BA(H0BA), C1BA(H1BD), C7AA(H7AA)
9.d Fitted hexagon refined as free rotating group:
 C1D(C6D,C5D,C4D,C3D,C2D), C6AA(C8AA,C9AA,C0BA,C1BA,C7AA)
;
_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
U1 U 0.54267(3) 0.14553(3) -0.89883(11) 0.0726(3) Uani 1 1 d D U . . .
U2 U 0.62007(3) 0.05757(3) -0.89254(8) 0.0643(3) Uani 1 1 d D U . . .
Cr1 Cr 0.72734(19) 0.05690(13) -0.7926(3) 0.0672(13) Uani 1 1 d . U . . .
Cr2 Cr 0.80051(14) 0.12766(11) -0.7477(3) 0.0496(9) Uani 1 1 d . U . . .
Cr3 Cr 0.79976(12) 0.22954(10) -0.7626(3) 0.0446(9) Uani 1 1 d . U . . .
Cr4 Cr 0.72935(12) 0.30556(11) -0.7643(3) 0.0433(9) Uani 1 1 d . U . . .
Cr5 Cr 0.62678(12) 0.31424(11) -0.7432(3) 0.0470(9) Uani 1 1 d . U . . .
Cr6 Cr 0.55013(15) 0.24768(14) -0.7822(5) 0.0674(14) Uani 1 1 d . U . . .
F1 F 0.7532(5) 0.1087(4) -0.8201(10) 0.052(3) Uani 1 1 d . U . . .
F2 F 0.7740(5) 0.1791(4) -0.7265(10) 0.049(3) Uani 1 1 d . U . . .
F3 F 0.7473(4) 0.2518(4) -0.8002(11) 0.049(3) Uani 1 1 d . U . . .
F4 F 0.6767(4) 0.2843(4) -0.7255(10) 0.044(3) Uani 1 1 d . U . . .
F5 F 0.6038(4) 0.2695(4) -0.8128(11) 0.053(3) Uani 1 1 d . U . . .
O1 O 0.7814(9) 0.0307(6) -0.767(2) 0.083(5) Uani 1 1 d . U . . .
O2 O 0.8309(7) 0.0778(5) -0.767(2) 0.076(6) Uani 1 1 d . U . . .
O3 O 0.7237(7) 0.0710(6) -0.6444(14) 0.062(4) Uani 1 1 d . U . . .
O4 O 0.7791(6) 0.1097(5) -0.6156(16) 0.062(4) Uani 1 1 d . U . . .
O5 O 0.8479(6) 0.1464(6) -0.6708(16) 0.061(4) Uani 1 1 d . U . . .
O6 O 0.8530(6) 0.2111(5) -0.7170(16) 0.058(4) Uani 1 1 d . U . . .
O7 O 0.8231(6) 0.1458(5) -0.8760(14) 0.055(4) Uani 1 1 d . U . . .
O8 O 0.8083(5) 0.2100(4) -0.9014(16) 0.054(4) Uani 1 1 d . U . . .
O9 O 0.8265(5) 0.2791(5) -0.8049(17) 0.060(4) Uani 1 1 d D U . . .
O10 O 0.7816(5) 0.3276(5) -0.8112(16) 0.058(4) Uani 1 1 d D U . . .
O11 O 0.7923(5) 0.2470(5) -0.6220(15) 0.058(4) Uani 1 1 d . U . . .
O12 O 0.7471(6) 0.2974(5) -0.6220(15) 0.059(4) Uani 1 1 d . U . . .
O13 O 0.7140(6) 0.3597(5) -0.7242(15) 0.055(4) Uani 1 1 d . U . . .
O14 O 0.6508(6) 0.3597(5) -0.6696(15) 0.055(4) Uani 1 1 d . U . . .
O15 O 0.7112(6) 0.3147(5) -0.9047(15) 0.061(4) Uani 1 1 d . U . . .
O16 O 0.6459(6) 0.3348(5) -0.8748(15) 0.058(4) Uani 1 1 d . U . . .
O17 O 0.5786(6) 0.3474(5) -0.762(2) 0.070(5) Uani 1 1 d . U . . .
O18 O 0.5276(7) 0.3024(7) -0.747(3) 0.092(7) Uani 1 1 d . U . . .
O19 O 0.6075(5) 0.2950(5) -0.6107(16) 0.056(4) Uani 1 1 d . U . . .
O20 O 0.5659(6) 0.2420(6) -0.6364(16) 0.065(4) Uani 1 1 d . U . . .
O21 O 0.4952(7) 0.2295(7) -0.743(3) 0.090(7) Uani 1 1 d . U . . .
O22 O 0.4858(9) 0.1719(12) -0.811(3) 0.137(9) Uani 1 1 d . U . . .
O23 O 0.5313(8) 0.2597(8) -0.920(2) 0.101(7) Uani 1 1 d . U . . .
O24 O 0.5225(11) 0.2009(11) -0.9914(17) 0.115(8) Uani 1 1 d . U . . .
O25 O 0.5358(12) 0.1091(11) -0.744(2) 0.117(7) Uani 1 1 d . U . . .
O27 O 0.5832(8) 0.1447(7) -1.0526(17) 0.076(5) Uani 1 1 d . U . . .
O28 O 0.6267(7) 0.0943(6) -1.0480(10) 0.066(5) Uani 1 1 d . U . . .
O29 O 0.6392(12) 0.0013(8) -0.791(3) 0.124(8) Uani 1 1 d . U . . .
O30 O 0.7058(9) 0.0034(5) -0.7575(18) 0.082(6) Uani 1 1 d . U . . .
O31 O 0.6733(10) 0.0256(8) -0.9842(17) 0.096(6) Uani 1 1 d . U . . .
O32 O 0.7352(9) 0.0399(7) -0.9362(18) 0.086(6) Uani 1 1 d . U . . .
O33 O 0.5687(6) 0.1957(5) -0.8117(15) 0.056(4) Uani 1 1 d . U . . .
F34 F 0.6077(6) 0.1234(5) -0.8502(12) 0.071(4) Uani 1 1 d . U . . .
F35 F 0.5553(6) 0.0791(5) -0.9413(12) 0.071(4) Uani 1 1 d . U . . .
O36 O 0.6765(6) 0.0789(5) -0.8170(11) 0.052(3) Uani 1 1 d . U . . .
C1 C 0.8170(11) 0.0430(7) -0.766(2) 0.066(6) Uani 1 1 d D U . . .
C2 C 0.8487(9) 0.0085(7) -0.768(2) 0.082(7) Uani 1 1 d D U . . .
C3 C 0.8703(16) 0.0114(15) -0.870(3) 0.16(2) Uani 1 1 d D U . . .
H3A H 0.851129 0.005827 -0.924869 0.234 Uiso 1 1 calc R . . . .
H3B H 0.881429 0.038913 -0.878049 0.234 Uiso 1 1 calc R . . . .
H3C H 0.892146 -0.008690 -0.871892 0.234 Uiso 1 1 calc R . . . .
C4 C 0.8291(15) -0.0329(8) -0.753(4) 0.131(16) Uani 1 1 d D U . . .
H4A H 0.810395 -0.038221 -0.809464 0.196 Uiso 1 1 calc R . . . .
H4B H 0.849866 -0.054133 -0.751687 0.196 Uiso 1 1 calc R . . . .
H4C H 0.814203 -0.033074 -0.688580 0.196 Uiso 1 1 calc R . . . .
C5 C 0.8775(13) 0.0170(11) -0.682(3) 0.125(16) Uani 1 1 d D U . . .
H5A H 0.863111 0.015006 -0.616636 0.187 Uiso 1 1 calc R . . . .
H5B H 0.899441 -0.003076 -0.682975 0.187 Uiso 1 1 calc R . . . .
H5C H 0.888724 0.044527 -0.689131 0.187 Uiso 1 1 calc R . . . .
C6 C 0.7510(9) 0.0868(7) -0.5871(19) 0.052(5) Uani 1 1 d . U . . .
C7 C 0.7497(9) 0.0756(7) -0.4719(18) 0.075(7) Uani 1 1 d D U . . .
C8 C 0.7086(10) 0.0590(14) -0.446(3) 0.121(14) Uani 1 1 d D U . . .
H8A H 0.702876 0.035126 -0.488950 0.181 Uiso 1 1 calc R . . . .
H8B H 0.707943 0.050865 -0.374210 0.181 Uiso 1 1 calc R . . . .
H8C H 0.688178 0.080043 -0.458335 0.181 Uiso 1 1 calc R . . . .
C9 C 0.7824(12) 0.0430(9) -0.463(2) 0.096(11) Uani 1 1 d D U . . .
H9A H 0.808571 0.054948 -0.480692 0.143 Uiso 1 1 calc R . . . .
H9B H 0.783168 0.032477 -0.393488 0.143 Uiso 1 1 calc R . . . .
H9C H 0.776368 0.020567 -0.510502 0.143 Uiso 1 1 calc R . . . .
C10 C 0.7608(14) 0.1125(8) -0.409(2) 0.100(13) Uani 1 1 d D U . . .
H10A H 0.787658 0.122108 -0.428554 0.150 Uiso 1 1 calc R . . . .
H10B H 0.741051 0.134300 -0.420644 0.150 Uiso 1 1 calc R . . . .
H10C H 0.760815 0.105122 -0.336519 0.150 Uiso 1 1 calc R . . . .
C11 C 0.8677(8) 0.1792(8) -0.6742(19) 0.048(5) Uani 1 1 d . U . . .
C12 C 0.9066(8) 0.1815(7) -0.620(2) 0.080(7) Uani 1 1 d D U . . .
C13 C 0.9364(12) 0.1548(12) -0.676(4) 0.130(16) Uani 1 1 d D U . . .
H13A H 0.962588 0.155825 -0.641619 0.195 Uiso 1 1 calc R . . . .
H13B H 0.926613 0.126557 -0.677251 0.195 Uiso 1 1 calc R . . . .
H13C H 0.939487 0.164660 -0.746376 0.195 Uiso 1 1 calc R . . . .
C14 C 0.8984(14) 0.1676(13) -0.513(3) 0.118(14) Uani 1 1 d D U . . .
H14A H 0.923436 0.168484 -0.472975 0.177 Uiso 1 1 calc R . . . .
H14B H 0.878396 0.185675 -0.481154 0.177 Uiso 1 1 calc R . . . .
H14C H 0.888008 0.139553 -0.513491 0.177 Uiso 1 1 calc R . . . .
C15 C 0.9229(11) 0.2247(8) -0.620(4) 0.096(12) Uani 1 1 d D U . . .
H15A H 0.948721 0.225344 -0.583324 0.144 Uiso 1 1 calc R . . . .
H15B H 0.926881 0.234049 -0.689863 0.144 Uiso 1 1 calc R . . . .
H15C H 0.903663 0.242781 -0.585217 0.144 Uiso 1 1 calc R . . . .
C16 C 0.8200(8) 0.1769(7) -0.930(2) 0.052(5) Uani 1 1 d . U . . .
C17 C 0.8287(9) 0.1716(10) -1.047(2) 0.089(9) Uani 1 1 d D U . . .
C18 C 0.8015(16) 0.1391(16) -1.090(4) 0.19(3) Uani 1 1 d D U . . .
H18A H 0.773284 0.147224 -1.079949 0.283 Uiso 1 1 calc R . . . .
H18B H 0.806877 0.135471 -1.162403 0.283 Uiso 1 1 calc R . . . .
H18C H 0.806422 0.113288 -1.053741 0.283 Uiso 1 1 calc R . . . .
C19 C 0.8726(10) 0.1626(17) -1.058(3) 0.139(18) Uani 1 1 d D U . . .
H19A H 0.888307 0.185155 -1.028697 0.209 Uiso 1 1 calc R . . . .
H19B H 0.879001 0.137275 -1.021334 0.209 Uiso 1 1 calc R . . . .
H19C H 0.879455 0.159459 -1.129996 0.209 Uiso 1 1 calc R . . . .
C20 C 0.8185(18) 0.2123(13) -1.094(4) 0.16(2) Uani 1 1 d D U . . .
H20A H 0.789533 0.217544 -1.086478 0.241 Uiso 1 1 calc R . . . .
H20B H 0.833737 0.233908 -1.059727 0.241 Uiso 1 1 calc R . . . .
H20C H 0.825439 0.212022 -1.166732 0.241 Uiso 1 1 calc R . . . .
C21 C 0.8155(9) 0.3137(9) -0.832(5) 0.040(9) Uani 0.41(5) 1 d D U P A 1
C22 C 0.8432(14) 0.3359(12) -0.917(4) 0.053(12) Uani 0.41(5) 1 d D U P A 1
C23 C 0.8243(18) 0.3272(19) -1.020(4) 0.065(17) Uani 0.41(5) 1 d D U P A 1
H23A H 0.825465 0.297781 -1.033615 0.098 Uiso 0.41(5) 1 calc R . P A 1
H23B H 0.796102 0.336136 -1.019199 0.098 Uiso 0.41(5) 1 calc R . P A 1
H23C H 0.839013 0.341971 -1.072961 0.098 Uiso 0.41(5) 1 calc R . P A 1
C24 C 0.8857(14) 0.3193(17) -0.909(6) 0.071(19) Uani 0.41(5) 1 d D U P A 1
H24A H 0.885529 0.289957 -0.923975 0.107 Uiso 0.41(5) 1 calc R . P A 1
H24B H 0.903093 0.333397 -0.958006 0.107 Uiso 0.41(5) 1 calc R . P A 1
H24C H 0.895858 0.323769 -0.839858 0.107 Uiso 0.41(5) 1 calc R . P A 1
C25 C 0.842(2) 0.3810(12) -0.895(5) 0.08(2) Uani 0.41(5) 1 d D U P A 1
H25A H 0.853955 0.386334 -0.828484 0.118 Uiso 0.41(5) 1 calc R . P A 1
H25B H 0.856388 0.395888 -0.947919 0.118 Uiso 0.41(5) 1 calc R . P A 1
H25C H 0.813478 0.390053 -0.894157 0.118 Uiso 0.41(5) 1 calc R . P A 1
C26 C 0.7696(8) 0.2730(8) -0.5779(19) 0.052(5) Uani 1 1 d . U . . .
C27 C 0.7719(10) 0.2765(8) -0.4649(19) 0.075(8) Uani 1 1 d D U . . .
C28 C 0.789(2) 0.2385(13) -0.412(3) 0.18(2) Uani 1 1 d D U . . .
H28A H 0.789161 0.242968 -0.338470 0.268 Uiso 1 1 calc R . . . .
H28B H 0.771176 0.215048 -0.427652 0.268 Uiso 1 1 calc R . . . .
H28C H 0.815872 0.233050 -0.436950 0.268 Uiso 1 1 calc R . . . .
C29 C 0.7998(19) 0.3123(15) -0.443(4) 0.19(3) Uani 1 1 d D U . . .
H29A H 0.802367 0.315952 -0.369284 0.282 Uiso 1 1 calc R . . . .
H29B H 0.826352 0.306895 -0.472644 0.282 Uiso 1 1 calc R . . . .
H29C H 0.788490 0.337185 -0.473374 0.282 Uiso 1 1 calc R . . . .
C30 C 0.7312(13) 0.285(2) -0.416(5) 0.23(3) Uani 1 1 d D U . . .
H30A H 0.734417 0.286859 -0.342104 0.342 Uiso 1 1 calc R . . . .
H30B H 0.720394 0.310651 -0.442562 0.342 Uiso 1 1 calc R . . . .
H30C H 0.712612 0.262573 -0.432449 0.342 Uiso 1 1 calc R . . . .
C31 C 0.6839(8) 0.3756(6) -0.679(2) 0.049(5) Uani 1 1 d . U . . .
C32 C 0.6912(8) 0.4180(7) -0.631(2) 0.080(8) Uani 1 1 d D U . . .
C33 C 0.6670(12) 0.4448(9) -0.702(4) 0.130(15) Uani 1 1 d D U . . .
H33A H 0.680040 0.445666 -0.768846 0.195 Uiso 1 1 calc R . . . .
H33B H 0.639719 0.433646 -0.709005 0.195 Uiso 1 1 calc R . . . .
H33C H 0.665466 0.472507 -0.673817 0.195 Uiso 1 1 calc R . . . .
C34 C 0.7351(8) 0.4296(8) -0.628(3) 0.088(10) Uani 1 1 d D U . . .
H34A H 0.746025 0.430041 -0.697130 0.132 Uiso 1 1 calc R . . . .
H34B H 0.737951 0.456782 -0.597105 0.132 Uiso 1 1 calc R . . . .
H34C H 0.749958 0.409612 -0.586789 0.132 Uiso 1 1 calc R . . . .
C35 C 0.6714(16) 0.4165(16) -0.528(3) 0.16(2) Uani 1 1 d D U . . .
H35A H 0.643040 0.408783 -0.535803 0.246 Uiso 1 1 calc R . . . .
H35B H 0.685170 0.396237 -0.485331 0.246 Uiso 1 1 calc R . . . .
H35C H 0.673163 0.443407 -0.495646 0.246 Uiso 1 1 calc R . . . .
C36 C 0.6764(10) 0.3305(7) -0.930(2) 0.054(5) Uani 1 1 d . U . . .
C37 C 0.6706(11) 0.3430(11) -1.042(2) 0.097(10) Uani 1 1 d D U . . .
C38 C 0.7120(14) 0.338(2) -1.085(4) 0.24(4) Uani 1 1 d D U . . .
H38A H 0.718931 0.308431 -1.085058 0.362 Uiso 1 1 calc R . . . .
H38B H 0.712945 0.348185 -1.154407 0.362 Uiso 1 1 calc R . . . .
H38C H 0.731404 0.352428 -1.042243 0.362 Uiso 1 1 calc R . . . .
C39 C 0.6388(19) 0.3166(18) -1.089(5) 0.22(3) Uani 1 1 d D U . . .
H39A H 0.612724 0.322197 -1.057167 0.332 Uiso 1 1 calc R . . . .
H39B H 0.636987 0.322456 -1.162559 0.332 Uiso 1 1 calc R . . . .
H39C H 0.645799 0.287763 -1.079577 0.332 Uiso 1 1 calc R . . . .
C40 C 0.658(2) 0.3868(12) -1.039(4) 0.21(3) Uani 1 1 d D U . . .
H40A H 0.630298 0.388591 -1.010703 0.317 Uiso 1 1 calc R . . . .
H40B H 0.676208 0.402374 -0.995945 0.317 Uiso 1 1 calc R . . . .
H40C H 0.657749 0.398131 -1.108109 0.317 Uiso 1 1 calc R . . . .
C41 C 0.5412(9) 0.3384(9) -0.758(3) 0.067(7) Uani 1 1 d . U . . .
C42 C 0.5091(8) 0.3717(9) -0.759(3) 0.093(10) Uani 1 1 d D U . . .
C43 C 0.5144(14) 0.3981(16) -0.853(4) 0.18(3) Uani 1 1 d D U . . .
H43A H 0.510112 0.381514 -0.913943 0.269 Uiso 1 1 calc R . . . .
H43B H 0.494801 0.420453 -0.851186 0.269 Uiso 1 1 calc R . . . .
H43C H 0.541765 0.409342 -0.853536 0.269 Uiso 1 1 calc R . . . .
C44 C 0.5154(15) 0.3959(12) -0.662(4) 0.143(18) Uani 1 1 d D U . . .
H44A H 0.511727 0.377964 -0.603257 0.214 Uiso 1 1 calc R . . . .
H44B H 0.542770 0.407181 -0.661570 0.214 Uiso 1 1 calc R . . . .
H44C H 0.495806 0.418293 -0.659220 0.214 Uiso 1 1 calc R . . . .
C45 C 0.4670(8) 0.3536(13) -0.760(5) 0.15(2) Uani 1 1 d D U . . .
H45A H 0.463434 0.336431 -0.699277 0.220 Uiso 1 1 calc R . . . .
H45B H 0.447075 0.375632 -0.759272 0.220 Uiso 1 1 calc R . . . .
H45C H 0.463461 0.336933 -0.821215 0.220 Uiso 1 1 calc R . . . .
C46 C 0.5836(7) 0.2677(7) -0.582(2) 0.050(4) Uani 1 1 d . U . . .
C47 C 0.5736(7) 0.2662(7) -0.468(2) 0.070(6) Uani 1 1 d D U . . .
C48 C 0.5426(10) 0.2998(11) -0.455(3) 0.090(10) Uani 1 1 d D U . . .
H48A H 0.518920 0.293759 -0.497076 0.134 Uiso 1 1 calc R . . . .
H48B H 0.534542 0.301468 -0.383319 0.134 Uiso 1 1 calc R . . . .
H48C H 0.554271 0.325963 -0.476324 0.134 Uiso 1 1 calc R . . . .
C49 C 0.6109(9) 0.2740(12) -0.405(3) 0.094(10) Uani 1 1 d D U . . .
H49A H 0.623331 0.299784 -0.425934 0.141 Uiso 1 1 calc R . . . .
H49B H 0.603459 0.275596 -0.332625 0.141 Uiso 1 1 calc R . . . .
H49C H 0.630155 0.251597 -0.414676 0.141 Uiso 1 1 calc R . . . .
C50 C 0.5536(14) 0.2264(10) -0.438(3) 0.126(16) Uani 1 1 d D U . . .
H50A H 0.529535 0.222085 -0.479587 0.189 Uiso 1 1 calc R . . . .
H50B H 0.572439 0.203769 -0.447662 0.189 Uiso 1 1 calc R . . . .
H50C H 0.545743 0.227768 -0.365611 0.189 Uiso 1 1 calc R . . . .
C51 C 0.4756(10) 0.2013(11) -0.757(2) 0.069(6) Uani 1 1 d . U . . .
C52 C 0.4308(8) 0.2005(9) -0.715(2) 0.075(7) Uani 1 1 d D U . . .
C53 C 0.4084(15) 0.1617(14) -0.743(6) 0.089(17) Uani 0.48(5) 1 d D U P B 1
H53A H 0.407800 0.158665 -0.817076 0.134 Uiso 0.48(5) 1 calc R . P B 1
H53B H 0.422084 0.138186 -0.712399 0.134 Uiso 0.48(5) 1 calc R . P B 1
H53C H 0.380703 0.163244 -0.716841 0.134 Uiso 0.48(5) 1 calc R . P B 1
C54 C 0.433(2) 0.208(3) -0.601(3) 0.101(18) Uani 0.48(5) 1 d D U P B 1
H54A H 0.447699 0.232902 -0.587173 0.151 Uiso 0.48(5) 1 calc R . P B 1
H54B H 0.405639 0.209644 -0.573070 0.151 Uiso 0.48(5) 1 calc R . P B 1
H54C H 0.447020 0.184586 -0.568628 0.151 Uiso 0.48(5) 1 calc R . P B 1
C55 C 0.409(2) 0.2369(17) -0.763(6) 0.099(18) Uani 0.48(5) 1 d D U P B 1
H55A H 0.423837 0.262042 -0.745784 0.149 Uiso 0.48(5) 1 calc R . P B 1
H55B H 0.409129 0.233560 -0.837658 0.149 Uiso 0.48(5) 1 calc R . P B 1
H55C H 0.381742 0.238377 -0.737998 0.149 Uiso 0.48(5) 1 calc R . P B 1
C56 C 0.5223(13) 0.2391(17) -0.997(3) 0.096(9) Uani 1 1 d . U . . .
C57 C 0.5006(10) 0.2519(14) -1.088(2) 0.128(13) Uani 1 1 d D U . . .
C58 C 0.5269(14) 0.287(2) -1.124(5) 0.21(3) Uani 1 1 d D U . . .
H58A H 0.515582 0.298458 -1.186174 0.319 Uiso 1 1 calc R . . . .
H58B H 0.528137 0.307747 -1.070736 0.319 Uiso 1 1 calc R . . . .
H58C H 0.554133 0.276470 -1.137555 0.319 Uiso 1 1 calc R . . . .
C59 C 0.4586(11) 0.2639(18) -1.053(3) 0.129(18) Uani 1 1 d D U . . .
H59A H 0.442708 0.272737 -1.112244 0.193 Uiso 1 1 calc R . . . .
H59B H 0.445498 0.240318 -1.021239 0.193 Uiso 1 1 calc R . . . .
H59C H 0.460471 0.286277 -1.004016 0.193 Uiso 1 1 calc R . . . .
C60 C 0.498(2) 0.2212(18) -1.175(3) 0.21(3) Uani 1 1 d D U . . .
H60A H 0.483226 0.233025 -1.231682 0.315 Uiso 1 1 calc R . . . .
H60B H 0.525784 0.214514 -1.197582 0.315 Uiso 1 1 calc R . . . .
H60C H 0.484937 0.196329 -1.151223 0.315 Uiso 1 1 calc R . . . .
C61 C 0.552(2) 0.0822(18) -0.705(3) 0.118(9) Uani 1 1 d . U . . .
C62 C 0.5421(16) 0.0780(15) -0.590(3) 0.186(19) Uani 1 1 d D U . . .
C63 C 0.571(2) 0.050(2) -0.536(3) 0.24(3) Uani 1 1 d D U . . .
H63A H 0.568017 0.022093 -0.561078 0.365 Uiso 1 1 calc R . . . .
H63B H 0.599018 0.059229 -0.548904 0.365 Uiso 1 1 calc R . . . .
H63C H 0.566124 0.050692 -0.462292 0.365 Uiso 1 1 calc R . . . .
C64 C 0.4990(18) 0.063(3) -0.584(3) 0.27(4) Uani 1 1 d D U . . .
H64A H 0.497455 0.035075 -0.608944 0.399 Uiso 1 1 calc R . . . .
H64B H 0.489702 0.064287 -0.513147 0.399 Uiso 1 1 calc R . . . .
H64C H 0.481836 0.080811 -0.626178 0.399 Uiso 1 1 calc R . . . .
C65 C 0.547(3) 0.1214(16) -0.552(4) 0.30(5) Uani 1 1 d D U . . .
H65A H 0.574871 0.129754 -0.557266 0.450 Uiso 1 1 calc R . . . .
H65B H 0.529928 0.139628 -0.594075 0.450 Uiso 1 1 calc R . . . .
H65C H 0.537795 0.123104 -0.481044 0.450 Uiso 1 1 calc R . . . .
C66 C 0.6052(14) 0.1199(12) -1.094(3) 0.091(8) Uani 1 1 d . U . . .
C71 C 0.6721(14) -0.0126(9) -0.758(2) 0.083(7) Uani 1 1 d . U . . .
C72 C 0.6705(11) -0.0548(8) -0.705(2) 0.097(11) Uani 1 1 d D U . . .
C73 C 0.684(2) -0.0838(12) -0.789(3) 0.20(3) Uani 1 1 d D U . . .
H73A H 0.664646 -0.083371 -0.844584 0.305 Uiso 1 1 calc R . . . .
H73B H 0.710638 -0.075117 -0.814128 0.305 Uiso 1 1 calc R . . . .
H73C H 0.686214 -0.111532 -0.761137 0.305 Uiso 1 1 calc R . . . .
C74 C 0.6289(13) -0.067(2) -0.666(5) 0.20(3) Uani 1 1 d D U . . .
H74A H 0.609655 -0.066279 -0.723098 0.302 Uiso 1 1 calc R . . . .
H74B H 0.629956 -0.094254 -0.637263 0.302 Uiso 1 1 calc R . . . .
H74C H 0.620294 -0.047271 -0.614015 0.302 Uiso 1 1 calc R . . . .
C75 C 0.7005(16) -0.0554(15) -0.619(4) 0.18(3) Uani 1 1 d D U . . .
H75A H 0.691620 -0.036634 -0.565311 0.267 Uiso 1 1 calc R . . . .
H75B H 0.702559 -0.083088 -0.591382 0.267 Uiso 1 1 calc R . . . .
H75C H 0.726983 -0.046673 -0.644373 0.267 Uiso 1 1 calc R . . . .
C76 C 0.7103(15) 0.0253(9) -1.000(2) 0.080(6) Uani 1 1 d . U . . .
C77 C 0.7272(11) 0.0039(8) -1.0904(18) 0.106(10) Uani 1 1 d D U . . .
C78 C 0.6947(13) -0.0061(14) -1.168(2) 0.144(15) Uani 1 1 d D U . . .
H78A H 0.706856 -0.020114 -1.226386 0.216 Uiso 1 1 calc R . . . .
H78B H 0.674385 -0.023794 -1.136678 0.216 Uiso 1 1 calc R . . . .
H78C H 0.681900 0.019271 -1.191181 0.216 Uiso 1 1 calc R . . . .
C79 C 0.7456(15) -0.0353(8) -1.051(3) 0.117(16) Uani 1 1 d D U . . .
H79A H 0.757211 -0.050707 -1.107701 0.176 Uiso 1 1 calc R . . . .
H79B H 0.766749 -0.028864 -1.001303 0.176 Uiso 1 1 calc R . . . .
H79C H 0.724655 -0.051806 -1.017763 0.176 Uiso 1 1 calc R . . . .
C80 C 0.7581(15) 0.0308(11) -1.142(3) 0.148(17) Uani 1 1 d D U . . .
H80A H 0.769154 0.016500 -1.201497 0.222 Uiso 1 1 calc R . . . .
H80B H 0.745365 0.056284 -1.163991 0.222 Uiso 1 1 calc R . . . .
H80C H 0.779964 0.036907 -1.094107 0.222 Uiso 1 1 calc R . . . .
F7 F 0.5950(18) 0.0050(10) -0.974(5) 0.102(11) Uani 0.51(3) 1 d D U P C -1
C67 C 0.5937(11) 0.1104(11) -1.207(2) 0.103(9) Uani 1 1 d D U . . .
C68 C 0.6320(14) 0.0911(19) -1.249(4) 0.168(19) Uani 1 1 d D U . . .
H68A H 0.638454 0.066526 -1.209522 0.252 Uiso 1 1 calc R . . . .
H68B H 0.627920 0.083694 -1.320552 0.252 Uiso 1 1 calc R . . . .
H68C H 0.654252 0.110650 -1.243621 0.252 Uiso 1 1 calc R . . . .
C69 C 0.5822(18) 0.1487(14) -1.266(4) 0.152(17) Uani 1 1 d D U . . .
H69A H 0.557479 0.160297 -1.236802 0.228 Uiso 1 1 calc R . . . .
H69B H 0.604050 0.168774 -1.260509 0.228 Uiso 1 1 calc R . . . .
H69C H 0.577718 0.141819 -1.337440 0.228 Uiso 1 1 calc R . . . .
C70 C 0.5599(17) 0.0788(18) -1.216(5) 0.19(2) Uani 1 1 d D U . . .
H70A H 0.567465 0.054189 -1.177799 0.283 Uiso 1 1 calc R . . . .
H70B H 0.535052 0.090203 -1.187104 0.283 Uiso 1 1 calc R . . . .
H70C H 0.555661 0.071905 -1.287467 0.283 Uiso 1 1 calc R . . . .
F6 F 0.4907(13) 0.131(2) -0.995(4) 0.114(11) Uani 0.49(3) 1 d D U P C -2
O26 O 0.5789(10) 0.0583(11) -0.7364(15) 0.103(6) Uani 1 1 d . U . . .
S6X S 0.5799(7) -0.0385(5) -0.9539(14) 0.085(7) Uani 0.49(3) 1 d D U P C -2
O5X O 0.5791(17) 0.0065(8) -0.956(4) 0.088(10) Uani 0.49(3) 1 d D U P C -2
C7X C 0.5424(19) -0.0554(19) -0.868(4) 0.085(16) Uani 0.49(3) 1 d D U P C -2
H7XA H 0.542394 -0.085364 -0.865999 0.127 Uiso 0.49(3) 1 calc R . P C -2
H7XB H 0.548054 -0.044629 -0.800106 0.127 Uiso 0.49(3) 1 calc R . P C -2
H7XC H 0.515976 -0.045720 -0.891134 0.127 Uiso 0.49(3) 1 calc R . P C -2
C8X C 0.559(3) -0.056(2) -1.069(3) 0.13(3) Uani 0.49(3) 1 d D U P C -2
H8XA H 0.558934 -0.085676 -1.070016 0.188 Uiso 0.49(3) 1 calc R . P C -2
H8XB H 0.531091 -0.045798 -1.074663 0.188 Uiso 0.49(3) 1 calc R . P C -2
H8XC H 0.574826 -0.045361 -1.126093 0.188 Uiso 0.49(3) 1 calc R . P C -2
S2X S 0.4544(6) 0.0795(9) -0.949(2) 0.122(9) Uani 0.51(3) 1 d D U P C -1
O1X O 0.4819(15) 0.1167(14) -0.951(5) 0.126(12) Uani 0.51(3) 1 d D U P C -1
C3X C 0.470(3) 0.050(2) -1.054(5) 0.16(3) Uani 0.51(3) 1 d D U P C -1
H3XA H 0.453410 0.024853 -1.057245 0.241 Uiso 0.51(3) 1 calc R . P C -1
H3XB H 0.466575 0.065438 -1.116534 0.241 Uiso 0.51(3) 1 calc R . P C -1
H3XC H 0.498295 0.042117 -1.045428 0.241 Uiso 0.51(3) 1 calc R . P C -1
C4X C 0.470(3) 0.051(2) -0.842(5) 0.14(2) Uani 0.51(3) 1 d D U P C -1
H4XA H 0.453076 0.026487 -0.835908 0.203 Uiso 0.51(3) 1 calc R . P C -1
H4XB H 0.498080 0.043207 -0.849576 0.203 Uiso 0.51(3) 1 calc R . P C -1
H4XC H 0.466650 0.067746 -0.780217 0.203 Uiso 0.51(3) 1 calc R . P C -1
N4B N 0.6593(15) 0.1983(17) -0.806(4) 0.085(11) Uani 0.49(3) 1 d D U P D 1
H4BA H 0.661575 0.225793 -0.797125 0.102 Uiso 0.49(3) 1 calc R . P D 1
H4BB H 0.632950 0.192503 -0.818940 0.102 Uiso 0.49(3) 1 calc R . P D 1
C5B C 0.684(2) 0.186(3) -0.892(4) 0.088(12) Uani 0.49(3) 1 d D U P D 1
H5BA H 0.681609 0.155937 -0.903444 0.105 Uiso 0.49(3) 1 calc R . P D 1
H5BB H 0.712432 0.192875 -0.880947 0.105 Uiso 0.49(3) 1 calc R . P D 1
C1B C 0.662(4) 0.161(3) -0.542(5) 0.13(2) Uani 0.49(3) 1 d D U P D 1
H1BA H 0.663483 0.168873 -0.469744 0.192 Uiso 0.49(3) 1 calc R . P D 1
H1BB H 0.634843 0.153153 -0.559692 0.192 Uiso 0.49(3) 1 calc R . P D 1
H1BC H 0.680458 0.137495 -0.552828 0.192 Uiso 0.49(3) 1 calc R . P D 1
C6B C 0.6664(18) 0.210(2) -0.983(5) 0.092(13) Uani 0.49(3) 1 d D U P D 1
H6BA H 0.660654 0.238433 -0.965855 0.110 Uiso 0.49(3) 1 calc R . P D 1
H6BB H 0.641700 0.196600 -1.010750 0.110 Uiso 0.49(3) 1 calc R . P D 1
C7B C 0.702(3) 0.206(3) -1.058(5) 0.13(2) Uani 0.49(3) 1 d D U P D 1
H7BA H 0.695651 0.219826 -1.121697 0.193 Uiso 0.49(3) 1 calc R . P D 1
H7BB H 0.726171 0.218228 -1.027349 0.193 Uiso 0.49(3) 1 calc R . P D 1
H7BC H 0.707422 0.176850 -1.071755 0.193 Uiso 0.49(3) 1 calc R . P D 1
C2B C 0.676(3) 0.197(2) -0.609(5) 0.108(14) Uani 0.49(3) 1 d D U P D 1
H2BA H 0.658156 0.220830 -0.600684 0.130 Uiso 0.49(3) 1 calc R . P D 1
H2BB H 0.704249 0.205008 -0.593747 0.130 Uiso 0.49(3) 1 calc R . P D 1
C1D C 0.9165(13) 0.0216(12) -1.219(4) 0.18(2) Uani 1 1 d D U . . .
C6D C 0.9364(11) 0.0043(11) -1.301(5) 0.21(3) Uani 1 1 d DG U . . .
H6D H 0.954358 -0.017885 -1.291109 0.248 Uiso 1 1 calc R . . . .
C5D C 0.9299(14) 0.0195(14) -1.399(4) 0.18(2) Uani 1 1 d G U . . .
H5D H 0.943476 0.007655 -1.455358 0.220 Uiso 1 1 calc R . . . .
C4D C 0.9036(16) 0.0520(14) -1.414(4) 0.20(2) Uani 1 1 d G U . . .
H4D H 0.899133 0.062325 -1.480478 0.238 Uiso 1 1 calc R . . . .
C3D C 0.8837(14) 0.0693(12) -1.331(5) 0.27(5) Uani 1 1 d G U . . .
H3D H 0.865671 0.091455 -1.341348 0.327 Uiso 1 1 calc R . . . .
C2D C 0.8901(13) 0.0541(12) -1.234(5) 0.21(2) Uani 1 1 d DG U . . .
H2D H 0.876552 0.065916 -1.177097 0.250 Uiso 1 1 calc R . . . .
C7D C 0.926(2) 0.007(3) -1.111(5) 0.26(4) Uani 1 1 d D U . . .
H7DA H 0.909086 0.021954 -1.062071 0.391 Uiso 1 1 calc R . . . .
H7DB H 0.919228 -0.022497 -1.105893 0.391 Uiso 1 1 calc R . . . .
H7DC H 0.954157 0.010978 -1.095807 0.391 Uiso 1 1 calc R . . . .
C3B C 0.672(3) 0.177(2) -0.715(3) 0.095(12) Uani 0.49(3) 1 d D U P D 1
H3BA H 0.698824 0.165529 -0.730470 0.115 Uiso 0.49(3) 1 calc R . P D 1
H3BB H 0.653450 0.154005 -0.706315 0.115 Uiso 0.49(3) 1 calc R . P D 1
C1C C 0.649(3) 0.187(2) -0.561(4) 0.12(2) Uani 0.51(3) 1 d D U P D 2
H1CA H 0.656301 0.172154 -0.497558 0.173 Uiso 0.51(3) 1 calc R . P D 2
H1CB H 0.664004 0.212471 -0.563725 0.173 Uiso 0.51(3) 1 calc R . P D 2
H1CC H 0.620205 0.192008 -0.561520 0.173 Uiso 0.51(3) 1 calc R . P D 2
C2C C 0.660(3) 0.1603(19) -0.652(5) 0.104(14) Uani 0.51(3) 1 d D U P D 2
H2CA H 0.689818 0.154690 -0.653992 0.125 Uiso 0.51(3) 1 calc R . P D 2
H2CB H 0.645614 0.134038 -0.651766 0.125 Uiso 0.51(3) 1 calc R . P D 2
C3C C 0.647(2) 0.187(2) -0.740(4) 0.104(13) Uani 0.51(3) 1 d D U P D 2
H3CA H 0.620005 0.181353 -0.765515 0.124 Uiso 0.51(3) 1 calc R . P D 2
H3CB H 0.650646 0.216974 -0.726184 0.124 Uiso 0.51(3) 1 calc R . P D 2
N4C N 0.6792(15) 0.1704(18) -0.803(4) 0.086(11) Uani 0.51(3) 1 d D U P D 2
H4CA H 0.677728 0.142690 -0.803193 0.103 Uiso 0.51(3) 1 calc R . P D 2
H4CB H 0.703795 0.177848 -0.777911 0.103 Uiso 0.51(3) 1 calc R . P D 2
C5C C 0.674(2) 0.187(3) -0.907(3) 0.087(13) Uani 0.51(3) 1 d D U P D 2
H5CA H 0.674907 0.216799 -0.901723 0.104 Uiso 0.51(3) 1 calc R . P D 2
H5CB H 0.646021 0.179518 -0.928108 0.104 Uiso 0.51(3) 1 calc R . P D 2
C6C C 0.702(2) 0.174(3) -0.992(4) 0.104(14) Uani 0.51(3) 1 d D U P D 2
H6CA H 0.702801 0.143888 -1.000440 0.125 Uiso 0.51(3) 1 calc R . P D 2
H6CB H 0.729619 0.184381 -0.981354 0.125 Uiso 0.51(3) 1 calc R . P D 2
C7C C 0.682(2) 0.195(3) -1.084(4) 0.103(18) Uani 0.51(3) 1 d D U P D 2
H7CA H 0.696971 0.188998 -1.146308 0.155 Uiso 0.51(3) 1 calc R . P D 2
H7CB H 0.654032 0.184296 -1.092001 0.155 Uiso 0.51(3) 1 calc R . P D 2
H7CC H 0.680591 0.224397 -1.073100 0.155 Uiso 0.51(3) 1 calc R . P D 2
C53A C 0.4040(16) 0.186(2) -0.801(4) 0.079(15) Uani 0.52(5) 1 d D U P B 2
H53D H 0.410434 0.157573 -0.817046 0.119 Uiso 0.52(5) 1 calc R . P B 2
H53E H 0.375713 0.188021 -0.779659 0.119 Uiso 0.52(5) 1 calc R . P B 2
H53F H 0.408422 0.203135 -0.860969 0.119 Uiso 0.52(5) 1 calc R . P B 2
C54A C 0.430(2) 0.172(2) -0.624(4) 0.097(18) Uani 0.52(5) 1 d D U P B 2
H54D H 0.436028 0.144314 -0.646802 0.146 Uiso 0.52(5) 1 calc R . P B 2
H54E H 0.450329 0.181020 -0.574823 0.146 Uiso 0.52(5) 1 calc R . P B 2
H54F H 0.403288 0.172968 -0.592843 0.146 Uiso 0.52(5) 1 calc R . P B 2
C55A C 0.422(2) 0.2442(11) -0.688(6) 0.103(18) Uani 0.52(5) 1 d D U P B 2
H55D H 0.422703 0.261096 -0.749146 0.154 Uiso 0.52(5) 1 calc R . P B 2
H55E H 0.394970 0.245912 -0.656841 0.154 Uiso 0.52(5) 1 calc R . P B 2
H55F H 0.442010 0.253964 -0.638822 0.154 Uiso 0.52(5) 1 calc R . P B 2
C6AA C 0.5156(12) 0.4295(10) -1.213(3) 0.165(17) Uani 1 1 d D U . . .
C8AA C 0.5499(12) 0.4053(11) -1.212(4) 0.158(16) Uani 1 1 d DG U . . .
H8AA H 0.559924 0.395074 -1.148679 0.189 Uiso 1 1 calc R . . . .
C9AA C 0.5697(10) 0.3959(11) -1.302(4) 0.171(18) Uani 1 1 d G U . . .
H9AA H 0.593230 0.379352 -1.300881 0.206 Uiso 1 1 calc R . . . .
C0BA C 0.5551(13) 0.4108(12) -1.394(4) 0.170(17) Uani 1 1 d G U . . .
H0BA H 0.568655 0.404465 -1.455832 0.204 Uiso 1 1 calc R . . . .
C1BA C 0.5208(13) 0.4351(12) -1.396(3) 0.160(16) Uani 1 1 d G U . . .
H1BD H 0.510777 0.445302 -1.458580 0.192 Uiso 1 1 calc R . . . .
C7AA C 0.5010(10) 0.4444(10) -1.305(4) 0.153(16) Uani 1 1 d DG U . . .
H7AA H 0.477472 0.461025 -1.306378 0.184 Uiso 1 1 calc R . . . .
C3AA C 0.494(2) 0.4399(18) -1.114(4) 0.23(3) Uani 1 1 d D U . . .
H3AA H 0.470611 0.457141 -1.127922 0.352 Uiso 1 1 calc R . . . .
H3AB H 0.485284 0.414687 -1.080161 0.352 Uiso 1 1 calc R . . . .
H3AC H 0.512657 0.454668 -1.068477 0.352 Uiso 1 1 calc R . . . .
C21A C 0.8170(9) 0.3154(9) -0.814(9) 0.15(4) Uani 0.59(5) 1 d D U P A 2
C22A C 0.8533(13) 0.3440(11) -0.823(6) 0.13(3) Uani 0.59(5) 1 d D U P A 2
C23A C 0.875(3) 0.3335(19) -0.921(6) 0.19(4) Uani 0.59(5) 1 d D U P A 2
H23D H 0.886578 0.305987 -0.915850 0.284 Uiso 0.59(5) 1 calc R . P A 2
H23E H 0.855975 0.334338 -0.978172 0.284 Uiso 0.59(5) 1 calc R . P A 2
H23F H 0.896719 0.353279 -0.933134 0.284 Uiso 0.59(5) 1 calc R . P A 2
C24A C 0.881(2) 0.342(3) -0.732(7) 0.20(4) Uani 0.59(5) 1 d D U P A 2
H24D H 0.892904 0.314021 -0.727488 0.298 Uiso 0.59(5) 1 calc R . P A 2
H24E H 0.903271 0.361505 -0.739962 0.298 Uiso 0.59(5) 1 calc R . P A 2
H24F H 0.866348 0.347590 -0.669590 0.298 Uiso 0.59(5) 1 calc R . P A 2
C25A C 0.836(2) 0.3864(13) -0.831(8) 0.17(4) Uani 0.59(5) 1 d D U P A 2
H25D H 0.821502 0.393033 -0.767338 0.260 Uiso 0.59(5) 1 calc R . P A 2
H25E H 0.857115 0.406235 -0.842704 0.260 Uiso 0.59(5) 1 calc R . P A 2
H25F H 0.816371 0.387294 -0.887742 0.260 Uiso 0.59(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 3.8589(18) . ?
U1 O22 2.37(3) . ?
U1 O24 2.28(3) . ?
U1 O25 2.37(3) . ?
U1 O27 2.43(2) . ?
U1 O33 2.180(17) . ?
U1 F34 2.36(2) . ?
U1 F35 2.284(18) . ?
U1 F6 2.19(4) . ?
U1 O1X 2.33(4) . ?
U2 O28 2.379(14) . ?
U2 O29 2.36(3) . ?
U2 O31 2.38(3) . ?
U2 F34 2.263(17) . ?
U2 F35 2.35(2) . ?
U2 O36 2.23(2) . ?
U2 F7 2.19(4) . ?
U2 O26 2.46(3) . ?
U2 O5X 2.31(3) . ?
Cr1 F1 1.933(13) . ?
Cr1 O1 2.02(3) . ?
Cr1 O3 2.002(19) . ?
Cr1 O30 1.945(18) . ?
Cr1 O32 1.98(2) . ?
Cr1 O36 1.86(2) . ?
Cr2 F1 1.937(16) . ?
Cr2 F2 1.921(14) . ?
Cr2 O2 1.935(18) . ?
Cr2 O4 1.96(2) . ?
Cr2 O5 1.97(2) . ?
Cr2 O7 1.937(17) . ?
Cr3 F2 1.917(14) . ?
Cr3 F3 1.948(14) . ?
Cr3 O6 1.960(19) . ?
Cr3 O8 1.95(2) . ?
Cr3 O9 1.931(16) . ?
Cr3 O11 1.95(2) . ?
Cr4 F3 1.918(13) . ?
Cr4 F4 1.950(14) . ?
Cr4 O10 1.975(18) . ?
Cr4 O12 1.977(19) . ?
Cr4 O13 1.917(16) . ?
Cr4 O15 1.96(2) . ?
Cr5 F4 1.938(14) . ?
Cr5 F5 1.887(14) . ?
Cr5 O14 1.945(18) . ?
Cr5 O16 1.96(2) . ?
Cr5 O17 1.948(19) . ?
Cr5 O19 1.96(2) . ?
Cr6 F5 1.961(15) . ?
Cr6 O18 2.00(2) . ?
Cr6 O20 1.99(2) . ?
Cr6 O21 1.98(2) . ?
Cr6 O23 1.95(3) . ?
Cr6 O33 1.85(2) . ?
O1 C1 1.25(4) . ?
O2 C1 1.23(4) . ?
O3 C6 1.29(3) . ?
O4 C6 1.25(3) . ?
O5 C11 1.26(3) . ?
O6 C11 1.28(3) . ?
O7 C16 1.24(3) . ?
O8 C16 1.21(3) . ?
O9 C21 1.25(3) . ?
O9 C21A 1.23(2) . ?
O10 C21 1.24(3) . ?
O10 C21A 1.24(2) . ?
O11 C26 1.28(3) . ?
O12 C26 1.23(3) . ?
O13 C31 1.28(3) . ?
O14 C31 1.22(3) . ?
O15 C36 1.31(3) . ?
O16 C36 1.26(3) . ?
O17 C41 1.28(4) . ?
O18 C41 1.27(4) . ?
O19 C46 1.25(3) . ?
O20 C46 1.25(3) . ?
O21 C51 1.14(4) . ?
O22 C51 1.24(4) . ?
O23 C56 1.25(5) . ?
O24 C56 1.25(6) . ?
O25 C61 1.15(7) . ?
O27 C66 1.22(4) . ?
O28 C66 1.25(4) . ?
O29 C71 1.26(5) . ?
O30 C71 1.24(5) . ?
O31 C76 1.24(5) . ?
O32 C76 1.27(5) . ?
C1 C2 1.54(3) . ?
C2 C3 1.516(19) . ?
C2 C4 1.518(19) . ?
C2 C5 1.51(2) . ?
C6 C7 1.56(3) . ?
C7 C8 1.508(19) . ?
C7 C9 1.526(19) . ?
C7 C10 1.510(19) . ?
C11 C12 1.47(4) . ?
C12 C13 1.511(19) . ?
C12 C14 1.51(2) . ?
C12 C15 1.516(19) . ?
C16 C17 1.58(4) . ?
C17 C18 1.50(2) . ?
C17 C19 1.494(19) . ?
C17 C20 1.51(2) . ?
C21 C22 1.62(6) . ?
C22 C23 1.51(2) . ?
C22 C24 1.51(2) . ?
C22 C25 1.51(2) . ?
C26 C27 1.49(3) . ?
C27 C28 1.52(2) . ?
C27 C29 1.52(2) . ?
C27 C30 1.52(2) . ?
C31 C32 1.54(3) . ?
C32 C33 1.509(19) . ?
C32 C34 1.507(19) . ?
C32 C35 1.505(19) . ?
C36 C37 1.54(4) . ?
C37 C38 1.49(2) . ?
C37 C39 1.50(2) . ?
C37 C40 1.50(2) . ?
C41 C42 1.53(4) . ?
C42 C43 1.51(2) . ?
C42 C44 1.51(2) . ?
C42 C45 1.515(19) . ?
C46 C47 1.53(4) . ?
C47 C48 1.518(19) . ?
C47 C49 1.512(19) . ?
C47 C50 1.515(19) . ?
C51 C52 1.59(4) . ?
C52 C53 1.52(2) . ?
C52 C54 1.52(2) . ?
C52 C55 1.52(2) . ?
C52 C53A 1.51(2) . ?
C52 C54A 1.51(2) . ?
C52 C55A 1.50(2) . ?
C56 C57 1.46(5) . ?
C57 C58 1.51(2) . ?
C57 C59 1.52(2) . ?
C57 C60 1.52(2) . ?
C61 C62 1.55(5) . ?
C61 O26 1.26(7) . ?
C62 C63 1.51(2) . ?
C62 C64 1.51(2) . ?
C62 C65 1.51(2) . ?
C66 C67 1.57(5) . ?
C71 C72 1.55(4) . ?
C72 C73 1.52(2) . ?
C72 C74 1.52(2) . ?
C72 C75 1.51(2) . ?
C76 C77 1.49(4) . ?
C77 C78 1.52(2) . ?
C77 C79 1.514(19) . ?
C77 C80 1.51(2) . ?
C67 C68 1.522(16) . ?
C67 C69 1.520(16) . ?
C67 C70 1.526(17) . ?
S6X O5X 1.48(3) . ?
S6X C7X 1.764(19) . ?
S6X C8X 1.755(19) . ?
S2X O1X 1.52(2) . ?
S2X C3X 1.765(19) . ?
S2X C4X 1.758(19) . ?
N4B C5B 1.45(3) . ?
N4B C3B 1.45(3) . ?
C5B C6B 1.54(3) . ?
C1B C2B 1.54(3) . ?
C6B C7B 1.54(3) . ?
C2B C3B 1.54(3) . ?
C1D C6D 1.3900 . ?
C1D C2D 1.3900 . ?
C1D C7D 1.53(3) . ?
C6D C5D 1.3900 . ?
C5D C4D 1.3900 . ?
C4D C3D 1.3900 . ?
C3D C2D 1.3900 . ?
C1C C2C 1.52(3) . ?
C2C C3C 1.52(3) . ?
C3C N4C 1.45(3) . ?
N4C C5C 1.47(3) . ?
C5C C6C 1.52(3) . ?
C6C C7C 1.54(3) . ?
C6AA C8AA 1.3900 . ?
C6AA C7AA 1.3900 . ?
C6AA C3AA 1.53(3) . ?
C8AA C9AA 1.3900 . ?
C9AA C0BA 1.3900 . ?
C0BA C1BA 1.3900 . ?
C1BA C7AA 1.3900 . ?
C21A C22A 1.53(4) . ?
C22A C23A 1.51(2) . ?
C22A C24A 1.52(2) . ?
C22A C25A 1.51(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
O22 U1 U2 142.2(11) . . ?
O22 U1 O27 148.0(13) . . ?
O24 U1 U2 143.0(8) . . ?
O24 U1 O22 74.7(14) . . ?
O24 U1 O25 146.0(13) . . ?
O24 U1 O27 74.2(10) . . ?
O24 U1 F34 130.9(11) . . ?
O24 U1 F35 132.9(7) . . ?
O24 U1 O1X 85.0(16) . . ?
O25 U1 U2 70.7(10) . . ?
O25 U1 O22 72.0(16) . . ?
O25 U1 O27 139.6(11) . . ?
O27 U1 U2 68.9(6) . . ?
O33 U1 U2 106.7(5) . . ?
O33 U1 O22 77.7(9) . . ?
O33 U1 O24 78.3(9) . . ?
O33 U1 O25 88.1(8) . . ?
O33 U1 O27 103.0(8) . . ?
O33 U1 F34 74.1(6) . . ?
O33 U1 F35 140.6(6) . . ?
O33 U1 F6 141.4(17) . . ?
O33 U1 O1X 143.4(17) . . ?
F34 U1 U2 32.7(4) . . ?
F34 U1 O22 134.9(11) . . ?
F34 U1 O25 72.6(11) . . ?
F34 U1 O27 73.4(7) . . ?
F35 U1 U2 34.1(4) . . ?
F35 U1 O22 127.7(9) . . ?
F35 U1 O25 75.4(9) . . ?
F35 U1 O27 71.6(7) . . ?
F35 U1 F34 66.8(5) . . ?
F35 U1 O1X 72.6(15) . . ?
F6 U1 U2 111.7(15) . . ?
F6 U1 O22 74.7(15) . . ?
F6 U1 O24 69(2) . . ?
F6 U1 O25 108(2) . . ?
F6 U1 O27 87.3(16) . . ?
F6 U1 F34 143.7(15) . . ?
F6 U1 F35 78.1(17) . . ?
O1X U1 U2 106.2(14) . . ?
O1X U1 O22 66.6(18) . . ?
O1X U1 O25 88.0(17) . . ?
O1X U1 O27 103.3(18) . . ?
O1X U1 F34 138.2(15) . . ?
O28 U2 U1 70.5(5) . . ?
O28 U2 O31 73.8(9) . . ?
O28 U2 O26 139.4(10) . . ?
O29 U2 U1 140.7(11) . . ?
O29 U2 O28 148.6(12) . . ?
O29 U2 O31 75.0(13) . . ?
O29 U2 O26 71.8(14) . . ?
O31 U2 U1 144.2(7) . . ?
O31 U2 O26 146.8(11) . . ?
F34 U2 U1 34.3(5) . . ?
F34 U2 O28 75.3(7) . . ?
F34 U2 O29 130.8(10) . . ?
F34 U2 O31 132.7(9) . . ?
F34 U2 F35 67.4(6) . . ?
F34 U2 O26 71.7(9) . . ?
F34 U2 O5X 132.1(14) . . ?
F35 U2 U1 33.1(4) . . ?
F35 U2 O28 72.5(7) . . ?
F35 U2 O29 129.3(10) . . ?
F35 U2 O31 132.3(7) . . ?
F35 U2 O26 73.5(9) . . ?
O36 U2 U1 109.5(5) . . ?
O36 U2 O28 98.4(7) . . ?
O36 U2 O29 76.6(8) . . ?
O36 U2 O31 74.9(8) . . ?
O36 U2 F34 75.2(7) . . ?
O36 U2 F35 142.6(6) . . ?
O36 U2 O26 95.3(7) . . ?
O36 U2 O5X 151.7(14) . . ?
F7 U2 U1 108.9(15) . . ?
F7 U2 O28 90.8(16) . . ?
F7 U2 O29 76.3(16) . . ?
F7 U2 O31 71.9(18) . . ?
F7 U2 F34 143.1(16) . . ?
F7 U2 F35 75.8(16) . . ?
F7 U2 O36 141.4(16) . . ?
F7 U2 O26 101.8(18) . . ?
O26 U2 U1 69.0(9) . . ?
O5X U2 U1 98.1(13) . . ?
O5X U2 O28 96.5(14) . . ?
O5X U2 O29 78.2(14) . . ?
O5X U2 O31 86.4(16) . . ?
O5X U2 F35 65.2(14) . . ?
O5X U2 O26 88.8(15) . . ?
F1 Cr1 O1 90.6(9) . . ?
F1 Cr1 O3 90.4(7) . . ?
F1 Cr1 O30 174.6(10) . . ?
F1 Cr1 O32 90.6(8) . . ?
O3 Cr1 O1 89.3(10) . . ?
O30 Cr1 O1 84.4(11) . . ?
O30 Cr1 O3 87.4(9) . . ?
O30 Cr1 O32 91.2(10) . . ?
O32 Cr1 O1 85.6(11) . . ?
O32 Cr1 O3 174.8(11) . . ?
O36 Cr1 F1 91.8(7) . . ?
O36 Cr1 O1 177.5(9) . . ?
O36 Cr1 O3 91.3(8) . . ?
O36 Cr1 O30 93.2(10) . . ?
O36 Cr1 O32 93.7(10) . . ?
F1 Cr2 O4 92.5(7) . . ?
F1 Cr2 O5 178.5(8) . . ?
F2 Cr2 F1 88.9(6) . . ?
F2 Cr2 O2 175.8(9) . . ?
F2 Cr2 O4 88.2(7) . . ?
F2 Cr2 O5 91.0(7) . . ?
F2 Cr2 O7 91.9(7) . . ?
O2 Cr2 F1 95.0(9) . . ?
O2 Cr2 O4 93.0(9) . . ?
O2 Cr2 O5 85.1(10) . . ?
O2 Cr2 O7 86.7(9) . . ?
O4 Cr2 O5 86.0(8) . . ?
O7 Cr2 F1 89.2(7) . . ?
O7 Cr2 O4 178.3(9) . . ?
O7 Cr2 O5 92.3(8) . . ?
F2 Cr3 F3 89.2(6) . . ?
F2 Cr3 O6 93.5(7) . . ?
F2 Cr3 O8 90.8(6) . . ?
F2 Cr3 O9 177.2(8) . . ?
F2 Cr3 O11 87.8(7) . . ?
F3 Cr3 O6 175.2(7) . . ?
F3 Cr3 O8 90.9(7) . . ?
O8 Cr3 O6 93.0(8) . . ?
O9 Cr3 F3 91.4(7) . . ?
O9 Cr3 O6 86.1(8) . . ?
O9 Cr3 O8 86.5(8) . . ?
O9 Cr3 O11 94.9(9) . . ?
O11 Cr3 F3 90.9(7) . . ?
O11 Cr3 O6 85.2(8) . . ?
O11 Cr3 O8 177.7(8) . . ?
F3 Cr4 F4 90.9(6) . . ?
F3 Cr4 O10 89.2(7) . . ?
F3 Cr4 O12 90.8(7) . . ?
F3 Cr4 O15 90.3(7) . . ?
F4 Cr4 O10 176.9(8) . . ?
F4 Cr4 O12 88.4(7) . . ?
F4 Cr4 O15 91.5(7) . . ?
O10 Cr4 O12 94.7(9) . . ?
O13 Cr4 F3 176.9(7) . . ?
O13 Cr4 F4 91.2(7) . . ?
O13 Cr4 O10 88.9(7) . . ?
O13 Cr4 O12 86.9(8) . . ?
O13 Cr4 O15 92.0(8) . . ?
O15 Cr4 O10 85.4(9) . . ?
O15 Cr4 O12 178.9(8) . . ?
F4 Cr5 O14 88.7(7) . . ?
F4 Cr5 O16 90.2(7) . . ?
F4 Cr5 O17 176.5(7) . . ?
F4 Cr5 O19 90.5(7) . . ?
F5 Cr5 F4 90.5(6) . . ?
F5 Cr5 O14 178.9(8) . . ?
F5 Cr5 O16 88.4(7) . . ?
F5 Cr5 O17 92.3(8) . . ?
F5 Cr5 O19 92.8(7) . . ?
O14 Cr5 O16 92.4(8) . . ?
O14 Cr5 O17 88.5(8) . . ?
O14 Cr5 O19 86.4(8) . . ?
O17 Cr5 O16 87.9(9) . . ?
O17 Cr5 O19 91.4(9) . . ?
O19 Cr5 O16 178.6(8) . . ?
F5 Cr6 O18 93.5(8) . . ?
F5 Cr6 O20 89.5(7) . . ?
F5 Cr6 O21 175.3(10) . . ?
O20 Cr6 O18 87.7(11) . . ?
O21 Cr6 O18 82.3(10) . . ?
O21 Cr6 O20 88.1(11) . . ?
O23 Cr6 F5 91.6(9) . . ?
O23 Cr6 O18 85.1(13) . . ?
O23 Cr6 O20 172.8(12) . . ?
O23 Cr6 O21 90.2(12) . . ?
O33 Cr6 F5 89.3(7) . . ?
O33 Cr6 O18 177.0(10) . . ?
O33 Cr6 O20 91.6(8) . . ?
O33 Cr6 O21 94.8(9) . . ?
O33 Cr6 O23 95.6(11) . . ?
Cr1 F1 Cr2 123.3(8) . . ?
Cr3 F2 Cr2 121.0(8) . . ?
Cr4 F3 Cr3 124.0(7) . . ?
Cr5 F4 Cr4 123.6(6) . . ?
Cr5 F5 Cr6 123.4(9) . . ?
C1 O1 Cr1 134.9(18) . . ?
C1 O2 Cr2 126(2) . . ?
C6 O3 Cr1 128.2(18) . . ?
C6 O4 Cr2 135.4(19) . . ?
C11 O5 Cr2 131.7(17) . . ?
C11 O6 Cr3 136.7(18) . . ?
C16 O7 Cr2 135.6(18) . . ?
C16 O8 Cr3 128.9(19) . . ?
C21 O9 Cr3 135(2) . . ?
C21A O9 Cr3 136(2) . . ?
C21 O10 Cr4 136.9(18) . . ?
C21A O10 Cr4 136(2) . . ?
C26 O11 Cr3 134.5(17) . . ?
C26 O12 Cr4 135.3(17) . . ?
C31 O13 Cr4 135.6(16) . . ?
C31 O14 Cr5 130.3(17) . . ?
C36 O15 Cr4 124.9(18) . . ?
C36 O16 Cr5 137.3(17) . . ?
C41 O17 Cr5 131.5(18) . . ?
C41 O18 Cr6 132(2) . . ?
C46 O19 Cr5 134.8(19) . . ?
C46 O20 Cr6 127.6(16) . . ?
C51 O21 Cr6 136(3) . . ?
C51 O22 U1 141(2) . . ?
C56 O23 Cr6 136(3) . . ?
C56 O24 U1 145(3) . . ?
C61 O25 U1 137(4) . . ?
C66 O27 U1 135(2) . . ?
C66 O28 U2 134(2) . . ?
C71 O29 U2 135(2) . . ?
C71 O30 Cr1 135(2) . . ?
C76 O31 U2 145(2) . . ?
C76 O32 Cr1 130(3) . . ?
Cr6 O33 U1 132.1(9) . . ?
U2 F34 U1 113.0(6) . . ?
U1 F35 U2 112.8(5) . . ?
Cr1 O36 U2 135.7(8) . . ?
O1 C1 C2 114(2) . . ?
O2 C1 O1 131(3) . . ?
O2 C1 C2 115(3) . . ?
C3 C2 C1 107(2) . . ?
C3 C2 C4 112(2) . . ?
C4 C2 C1 111(3) . . ?
C5 C2 C1 107(2) . . ?
C5 C2 C3 111(3) . . ?
C5 C2 C4 110(2) . . ?
O3 C6 C7 117(2) . . ?
O4 C6 O3 126(2) . . ?
O4 C6 C7 117(2) . . ?
C8 C7 C6 109(2) . . ?
C8 C7 C9 112(2) . . ?
C8 C7 C10 113(2) . . ?
C9 C7 C6 103(2) . . ?
C10 C7 C6 110(2) . . ?
C10 C7 C9 110(2) . . ?
O5 C11 O6 121(2) . . ?
O5 C11 C12 119(2) . . ?
O6 C11 C12 120(2) . . ?
C11 C12 C13 108(3) . . ?
C11 C12 C14 106(2) . . ?
C11 C12 C15 111(2) . . ?
C13 C12 C15 108(2) . . ?
C14 C12 C13 114(3) . . ?
C14 C12 C15 110(2) . . ?
O7 C16 C17 117(2) . . ?
O8 C16 O7 126(3) . . ?
O8 C16 C17 117(2) . . ?
C18 C17 C16 109(3) . . ?
C18 C17 C20 110(3) . . ?
C19 C17 C16 107(2) . . ?
C19 C17 C18 114(3) . . ?
C19 C17 C20 111(3) . . ?
C20 C17 C16 105(3) . . ?
O9 C21 C22 116(3) . . ?
O10 C21 O9 122(3) . . ?
O10 C21 C22 120(3) . . ?
C23 C22 C21 107(4) . . ?
C23 C22 C24 112(3) . . ?
C24 C22 C21 109(4) . . ?
C25 C22 C21 107(4) . . ?
C25 C22 C23 110(3) . . ?
C25 C22 C24 112(3) . . ?
O11 C26 C27 118(2) . . ?
O12 C26 O11 125(2) . . ?
O12 C26 C27 117(2) . . ?
C26 C27 C28 114(2) . . ?
C26 C27 C29 106(3) . . ?
C26 C27 C30 113(3) . . ?
C29 C27 C28 109(3) . . ?
C30 C27 C28 106(3) . . ?
C30 C27 C29 109(3) . . ?
O13 C31 C32 116(2) . . ?
O14 C31 O13 125(2) . . ?
O14 C31 C32 119(2) . . ?
C33 C32 C31 101(2) . . ?
C34 C32 C31 113(2) . . ?
C34 C32 C33 113(2) . . ?
C35 C32 C31 105(3) . . ?
C35 C32 C33 110(3) . . ?
C35 C32 C34 114(2) . . ?
O15 C36 C37 118(3) . . ?
O16 C36 O15 127(2) . . ?
O16 C36 C37 115(3) . . ?
C38 C37 C36 102(3) . . ?
C38 C37 C39 115(3) . . ?
C38 C37 C40 113(3) . . ?
C39 C37 C36 109(3) . . ?
C40 C37 C36 105(3) . . ?
C40 C37 C39 111(3) . . ?
O17 C41 C42 121(2) . . ?
O18 C41 O17 124(3) . . ?
O18 C41 C42 115(3) . . ?
C43 C42 C41 110(3) . . ?
C43 C42 C44 112(3) . . ?
C43 C42 C45 109(3) . . ?
C44 C42 C41 105(3) . . ?
C44 C42 C45 110(3) . . ?
C45 C42 C41 111(3) . . ?
O19 C46 C47 117(2) . . ?
O20 C46 O19 127(3) . . ?
O20 C46 C47 116(2) . . ?
C48 C47 C46 103(2) . . ?
C49 C47 C46 111(2) . . ?
C49 C47 C48 112(2) . . ?
C49 C47 C50 111(2) . . ?
C50 C47 C46 112(3) . . ?
C50 C47 C48 107(2) . . ?
O21 C51 O22 124(3) . . ?
O21 C51 C52 119(3) . . ?
O22 C51 C52 116(3) . . ?
C53 C52 C51 113(3) . . ?
C53 C52 C54 113(3) . . ?
C53 C52 C55 109(3) . . ?
C54 C52 C51 107(3) . . ?
C54 C52 C55 108(3) . . ?
C55 C52 C51 106(4) . . ?
C53A C52 C51 107(3) . . ?
C54A C52 C51 107(3) . . ?
C54A C52 C53A 113(3) . . ?
C55A C52 C51 105(4) . . ?
C55A C52 C53A 111(3) . . ?
C55A C52 C54A 113(3) . . ?
O23 C56 O24 120(3) . . ?
O23 C56 C57 129(5) . . ?
O24 C56 C57 109(4) . . ?
C56 C57 C58 101(4) . . ?
C56 C57 C59 106(3) . . ?
C56 C57 C60 117(4) . . ?
C58 C57 C59 116(3) . . ?
C58 C57 C60 107(3) . . ?
C59 C57 C60 111(3) . . ?
O25 C61 C62 114(6) . . ?
O25 C61 O26 131(4) . . ?
O26 C61 C62 115(5) . . ?
C63 C62 C61 112(4) . . ?
C64 C62 C61 106(3) . . ?
C64 C62 C63 113(3) . . ?
C65 C62 C61 102(4) . . ?
C65 C62 C63 111(3) . . ?
C65 C62 C64 112(3) . . ?
O27 C66 O28 125(3) . . ?
O27 C66 C67 114(3) . . ?
O28 C66 C67 117(3) . . ?
O29 C71 C72 117(3) . . ?
O30 C71 O29 129(3) . . ?
O30 C71 C72 114(3) . . ?
C73 C72 C71 103(3) . . ?
C73 C72 C74 111(3) . . ?
C74 C72 C71 114(3) . . ?
C75 C72 C71 109(3) . . ?
C75 C72 C73 110(3) . . ?
C75 C72 C74 110(3) . . ?
O31 C76 O32 122(3) . . ?
O31 C76 C77 120(4) . . ?
O32 C76 C77 117(4) . . ?
C76 C77 C78 112(3) . . ?
C76 C77 C79 106(2) . . ?
C76 C77 C80 110(3) . . ?
C79 C77 C78 109(2) . . ?
C80 C77 C78 108(2) . . ?
C80 C77 C79 112(2) . . ?
C68 C67 C66 103(3) . . ?
C68 C67 C70 108(3) . . ?
C69 C67 C66 112(3) . . ?
C69 C67 C68 112(3) . . ?
C69 C67 C70 110(3) . . ?
C70 C67 C66 112(4) . . ?
C61 O26 U2 133(3) . . ?
O5X S6X C7X 108(2) . . ?
O5X S6X C8X 108(2) . . ?
C8X S6X C7X 99.6(17) . . ?
S6X O5X U2 135(3) . . ?
O1X S2X C3X 105(2) . . ?
O1X S2X C4X 105(2) . . ?
C4X S2X C3X 104.3(16) . . ?
S2X O1X U1 147(3) . . ?
C3B N4B C5B 110(3) . . ?
N4B C5B C6B 105(5) . . ?
C5B C6B C7B 99(2) . . ?
C3B C2B C1B 100(2) . . ?
C6D C1D C2D 120.0 . . ?
C6D C1D C7D 119.9(11) . . ?
C2D C1D C7D 120.0(11) . . ?
C1D C6D C5D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C3D C2D C1D 120.0 . . ?
N4B C3B C2B 125(6) . . ?
C3C C2C C1C 101(2) . . ?
N4C C3C C2C 90(5) . . ?
C3C N4C C5C 107(3) . . ?
N4C C5C C6C 121(5) . . ?
C5C C6C C7C 101(2) . . ?
C8AA C6AA C7AA 120.0 . . ?
C8AA C6AA C3AA 119.8(11) . . ?
C7AA C6AA C3AA 120.2(11) . . ?
C6AA C8AA C9AA 120.0 . . ?
C0BA C9AA C8AA 120.0 . . ?
C1BA C0BA C9AA 120.0 . . ?
C0BA C1BA C7AA 120.0 . . ?
C1BA C7AA C6AA 120.0 . . ?
O9 C21A O10 123(3) . . ?
O9 C21A C22A 113(2) . . ?
O10 C21A C22A 123(3) . . ?
C23A C22A C21A 108(4) . . ?
C23A C22A C24A 111(3) . . ?
C24A C22A C21A 113(4) . . ?
C25A C22A C21A 105(3) . . ?
C25A C22A C23A 110(3) . . ?
C25A C22A C24A 110(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8339(16)
2 0.1661(16)

####################################################################### 
# 
# 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_adpm291
_database_code_depnum_ccdc_archive 'CCDC 1813191'
_audit_update_record             
;
2018-02-15 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
_audit_creation_date             2018-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C77 H141 Cr6 F7 O31 S Th, C4 H8 O, C5 H10 O2, 2(C2 H3 N)'
_chemical_formula_sum            'C90 H165 Cr6 F7 N2 O34 S Th'
_chemical_formula_weight         2528.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C90H165Cr6F7N2O34STh
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   35.4782(4)
_cell_length_b                   29.7042(3)
_cell_length_c                   24.7842(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.4775(14)
_cell_angle_gamma                90
_cell_volume                     25171.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20709
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      25.9320
_cell_measurement_theta_min      2.6000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81287
_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 green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 7 -34 0.1262
-9 -7 34 0.1262
6 42 0 0.1224
-6 -42 0 0.1224
-48 8 1 0.0545
48 -8 -1 0.0545

_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.109
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.0317 6.9940 -34.0001 -0.2920 -0.3769 0.8681
-9.0317 -6.9940 34.0001 0.2920 0.3769 -0.8681
6.0183 41.9715 0.0064 0.4925 0.6281 0.6190
-6.0183 -41.9715 -0.0064 -0.4925 -0.6281 -0.6190
-47.9721 7.9972 0.9899 0.7923 -0.6123 0.1006
47.9721 -7.9972 -0.9899 -0.7923 0.6123 -0.1006

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            88604
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  25.00   0.50   15.00    --  -20.24 -99.00   0.00   88
  2  ω    -46.00  49.00   0.50   15.00    --   21.65 -77.00 120.00  190
  3  ω    -18.00  45.00   0.50   15.00    --   21.65 -77.00-120.00  126
;
_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      -0.0140650000
_diffrn_orient_matrix_UB_12      0.0137496000
_diffrn_orient_matrix_UB_13      0.0076800000
_diffrn_orient_matrix_UB_21      0.0152590000
_diffrn_orient_matrix_UB_22      0.0127733000
_diffrn_orient_matrix_UB_23      0.0177666000
_diffrn_orient_matrix_UB_31      -0.0001010000
_diffrn_orient_matrix_UB_32      0.0147655000
_diffrn_orient_matrix_UB_33      -0.0225222000
_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                32762
_reflns_number_total             51081
_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         1.166
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.099
_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     3186
_refine_ls_number_reflns         51081
_refine_ls_number_restraints     8175
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+57.3690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1343
_refine_special_details          
'There is a large ratio of restraints to parameters in the model. The majority of these are thermal parameter restarints; similar neighbouring U and rigid bond restraints, as well as similarity restraints for the pivalate ligands. These are applied in order to satifactorily model the highly disordered nature of the t-butyl moieties of the pivalate ligands and, in some cases, the highly disordered solvent molecules. Without these restraints in place, improper geometries and thermal parameters for these moieties are produced by the refinement. Restraints are only applied to these and not the metal sites and species in their coordination environment with the exception of the disoredered bound DMSO'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{C2, C2A}
{C7, C7A}
{C12, C12A}
{C17, C17A}
{C32, C32A}
{C37, C37A}
{C42, C42A}
{C47, C47A}
{C57, C57A}
{C67, C67A}
{C7B, C7C}
{C12B, C12C}
{C17B, C17C}
{C22B, C22C}
{C32B, C32C}
{C37B, C37C}
{C42B, C42C}
{C47B, C47C}
{C52B, C52C}
3. Restrained distances
 C60C-C56B
 2.4 with sigma of 0.02
 C5E-C2E = C3E-C2E = C4E-C2E = C2E-C1E
 1.54 with sigma of 0.02
 C5B-C2B \\sim C3B-C2B \\sim C4B-C2B
 with sigma of 0.02
 O1B-C2B \\sim C2B-O2B
 with sigma of 0.02
 S1A-C77A \\sim S1-C77 \\sim S1A-C76A \\sim S1-C76
 with sigma of 0.02
 S1A-O29 \\sim S1-O29
 with sigma of 0.02
 O29-C77A \\sim O29-C77 \\sim O29-C76A \\sim O29-C76
 with sigma of 0.02
 C4D-C3D \\sim C3D-C2D \\sim C2D-C1D
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C5F \\sim N3F \\sim C6F \\sim C3F \\sim N2F \\sim C4F \\sim C1F \\sim N1F \\sim
C2F \\sim N4F \\sim C7F \\sim C8F: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C77A \\sim C77 \\sim S1A \\sim S1 \\sim C76A \\sim C76: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C7A \\sim C8A \\sim C9A \\sim C10A
\\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C17A \\sim C18A \\sim C19A
\\sim C20A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C37A \\sim C38A
\\sim C39A \\sim C40A \\sim C42A \\sim C43A \\sim C44A \\sim C45A \\sim C47A
\\sim C48A \\sim C49A \\sim C50A \\sim C57A \\sim C58A \\sim C59A \\sim C60A
\\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim C7C \\sim C8C \\sim C9C \\sim
C10C \\sim C12C \\sim C13C \\sim C14C \\sim C15C \\sim C17C \\sim C18C \\sim
C19C \\sim C20C \\sim C22C \\sim C23C \\sim C24C \\sim C25C \\sim C32C \\sim
C33C \\sim C34C \\sim C35C \\sim C37C \\sim C38C \\sim C39C \\sim C40C \\sim
C42C \\sim C43C \\sim C44C \\sim C45C \\sim C47C \\sim C48C \\sim C49C \\sim
C50C \\sim C52C \\sim C53C \\sim C54C \\sim C55C \\sim C57C \\sim C58C \\sim
C59C \\sim C60C \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C17 \\sim C18 \\sim C19
\\sim C20 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C37 \\sim C38 \\sim C39
\\sim C40 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C67 \\sim C68 \\sim C69
\\sim C70 \\sim C7B \\sim C8B \\sim C9B \\sim C10B \\sim C12B \\sim C13B \\sim
C14B \\sim C15B \\sim C17B \\sim C18B \\sim C19B \\sim C20B \\sim C22B \\sim
C23B \\sim C24B \\sim C25B \\sim C32B \\sim C33B \\sim C34B \\sim C35B \\sim
C37B \\sim C38B \\sim C39B \\sim C40B \\sim C42B \\sim C43B \\sim C44B \\sim
C45B \\sim C47B \\sim C48B \\sim C49B \\sim C50B \\sim C52B \\sim C53B \\sim
C54B \\sim C55B \\sim C57B \\sim C58B \\sim C59B \\sim C60B: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.01
C8D \\sim O2D \\sim C5D \\sim C6D \\sim C7D \\sim O3D \\sim C9D \\sim C12D
\\sim C10D \\sim C11D \\sim C4D \\sim O1D \\sim C1D \\sim C2D \\sim C3D \\sim
C1E \\sim O1E \\sim O2E \\sim C2E \\sim C3E \\sim C4E \\sim C5E: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C2) = Uanis(C2A)
Uanis(C7) = Uanis(C7A)
Uanis(C12) = Uanis(C12A)
Uanis(C17) = Uanis(C17A)
Uanis(C32) = Uanis(C32A)
Uanis(C37) = Uanis(C37A)
Uanis(C42) = Uanis(C42A)
Uanis(C47) = Uanis(C47A)
Uanis(C57) = Uanis(C57A)
Uanis(C67) = Uanis(C67A)
Uanis(C7B) = Uanis(C7C)
Uanis(C12B) = Uanis(C12C)
Uanis(C17B) = Uanis(C17C)
Uanis(C22B) = Uanis(C22C)
Uanis(C32B) = Uanis(C32C)
Uanis(C37B) = Uanis(C37C)
Uanis(C42B) = Uanis(C42C)
Uanis(C47B) = Uanis(C47C)
Uanis(C52B) = Uanis(C52C)
5. Rigid body (RIGU) restrains
 C5F, N3F, C6F, C3F, N2F, C4F, C1F, N1F, C2F, N4F, C7F, C8F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C77A, S1A, S1, C76A, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C4, C5, C7, C8, C9, C10, C12, C13, C14, C15, C17, C18, C19, C20, C32,
 C33, C34, C35, C37, C38, C39, C40, C42, C43, C44, C45, C47, C48, C49, C50, C57,
  C58, C59, C60, C67, C68, C69, C70, C7B, C8B, C9B, C10B, C12B, C13B, C14B,
 C15B, C17B, C18B, C19B, C20B, C22B, C23B, C24B, C25B, C32B, C33B, C34B, C35B,
 C37B, C38B, C39B, C40B, C42B, C43B, C44B, C45B, C47B, C48B, C49B, C50B, C52B,
 C53B, C54B, C55B, C57B, C58B, C59B, C60B, C2A, C3A, C4A, C5A, C7A, C8A, C9A,
 C10A, C12A, C13A, C14A, C15A, C17A, C18A, C19A, C20A, C32A, C33A, C34A, C35A,
 C37A, C38A, C39A, C40A, C42A, C43A, C44A, C45A, C47A, C48A, C49A, C50A, C57A,
 C58A, C59A, C60A, C67A, C68A, C69A, C70A, C7C, C8C, C9C, C10C, C12C, C13C,
 C14C, C15C, C17C, C18C, C19C, C20C, C22C, C23C, C24C, C25C, C32C, C33C, C34C,
 C35C, C37C, C38C, C39C, C40C, C42C, C43C, C44C, C45C, C47C, C48C, C49C, C50C,
 C52C, C53C, C54C, C55C, C57C, C58C, C59C, C60C
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C8D, O2D, C5D, C6D, C7D, O3D, C9D, C12D, C10D, C11D, C4D, O1D, C1D, C2D, C3D,
 C1E, O1E, O2E, C2E, C3E, C4E, C5E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C2, C3, C4, C5}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C7, C8, C9, C10}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12, C13, C14, C15}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17, C18, C19, C20}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C32, C33, C34, C35}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C37, C38, C39, C40}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C42, C43, C44, C45}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C47, C48, C49, C50}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C57, C58, C59, C60}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C67, C68, C69, C70}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C7B, C8B, C9B, C10B}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12B, C13B, C14B, C15B}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17B, C18B, C19B, C20B}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C22B, C23B, C24B, C25B}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C32B, C33B, C34B, C35B}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C37B, C38B, C39B, C40B}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C42B, C43B, C44B, C45B}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C47B, C48B, C49B, C50B}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C52B, C53B, C54B, C55B}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C57B, C58B, C59B, C60B}
{O1D, C1D, C2D, C3D, C4D} sigma for 1-2: 0.02, 1-3: 0.04
as
{O2D, C5D, C6D, C7D, C8D}
{O1D, C1D, C2D, C3D, C4D} sigma for 1-2: 0.02, 1-3: 0.04
as
{O3D, C9D, C10D, C11D, C12D}
{O1E, O2E, C1E, C2E, C3E, C4E, C5E} sigma for 1-2: 0.02, 1-3: 0.04
as
{O3E, O4E, C6E, C7E, C8E, C9E, C10E}
{N1F, C1F, C2F} sigma for 1-2: 0.02, 1-3: 0.04
as
{N2F, C3F, C4F}
{N1F, C1F, C2F} sigma for 1-2: 0.02, 1-3: 0.04
as
{N3F, C5F, C6F}
{N1F, C1F, C2F} sigma for 1-2: 0.02, 1-3: 0.04
as
{N4F, C7F, C8F}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C2A, C3A, C4A, C5A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C7A, C8A, C9A, C10A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12A, C13A, C14A, C15A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17A, C18A, C19A, C20A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C32A, C33A, C34A, C35A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C37A, C38A, C39A, C40A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C42A, C43A, C44A, C45A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C47A, C48A, C49A, C50A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C57A, C58A, C59A, C60A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C67A, C68A, C69A, C70A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C7C, C8C, C9C, C10C}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12C, C13C, C14C, C15C}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17C, C18C, C19C, C20C}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C22C, C23C, C24C, C25C}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C32C, C33C, C34C, C35C}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C37C, C38C, C39C, C40C}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C42C, C43C, C44C, C45C}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C47C, C48C, C49C, C50C}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C52C, C53C, C54C, C55C}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C57C, C58C, C59C, C60C}
7. Others
 Sof(O3D)=Sof(C9D)=Sof(H9DA)=Sof(H9DB)=Sof(C10D)=Sof(H10P)=Sof(H10Q)=Sof(C11D)=
 Sof(H11A)=Sof(H11B)=Sof(C12D)=Sof(H12A)=Sof(H12B)=1-FVAR(1)
 Sof(O2D)=Sof(C5D)=Sof(H5DA)=Sof(H5DB)=Sof(C6D)=Sof(H6DA)=Sof(H6DB)=Sof(C7D)=
 Sof(H7DA)=Sof(H7DB)=Sof(C8D)=Sof(H8DA)=Sof(H8DB)=FVAR(1)
 Sof(S1A)=Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=Sof(C77A)=Sof(H77D)=
 Sof(H77E)=Sof(H77F)=1-FVAR(2)
 Sof(S1)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C77)=Sof(H77A)=Sof(H77B)=
 Sof(H77C)=FVAR(2)
 Sof(C12C)=Sof(C13C)=Sof(H13J)=Sof(H13K)=Sof(H13L)=Sof(C14C)=Sof(H14J)=
 Sof(H14K)=Sof(H14L)=Sof(C15C)=Sof(H15J)=Sof(H15K)=Sof(H15L)=1-FVAR(3)
 Sof(C12B)=Sof(C13B)=Sof(H13G)=Sof(H13H)=Sof(H13I)=Sof(C14B)=Sof(H14G)=
 Sof(H14H)=Sof(H14I)=Sof(C15B)=Sof(H15G)=Sof(H15H)=Sof(H15I)=FVAR(3)
 Sof(C17C)=Sof(C18C)=Sof(H18J)=Sof(H18K)=Sof(H18L)=Sof(C19C)=Sof(H19J)=
 Sof(H19K)=Sof(H19L)=Sof(C20C)=Sof(H20J)=Sof(H20K)=Sof(H20L)=1-FVAR(4)
 Sof(C17B)=Sof(C18B)=Sof(H18G)=Sof(H18H)=Sof(H18I)=Sof(C19B)=Sof(H19G)=
 Sof(H19H)=Sof(H19I)=Sof(C20B)=Sof(H20G)=Sof(H20H)=Sof(H20I)=FVAR(4)
 Sof(C22C)=Sof(C23C)=Sof(H23G)=Sof(H23H)=Sof(H23I)=Sof(C24C)=Sof(H24G)=
 Sof(H24H)=Sof(H24I)=Sof(C25C)=Sof(H25G)=Sof(H25H)=Sof(H25I)=1-FVAR(5)
 Sof(C22B)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24B)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=FVAR(5)
 Sof(C37C)=Sof(C38C)=Sof(H38J)=Sof(H38K)=Sof(H38L)=Sof(C39C)=Sof(H39J)=
 Sof(H39K)=Sof(H39L)=Sof(C40C)=Sof(H40J)=Sof(H40K)=Sof(H40L)=1-FVAR(6)
 Sof(C37B)=Sof(C38B)=Sof(H38G)=Sof(H38H)=Sof(H38I)=Sof(C39B)=Sof(H39G)=
 Sof(H39H)=Sof(H39I)=Sof(C40B)=Sof(H40G)=Sof(H40H)=Sof(H40I)=FVAR(6)
 Sof(C32C)=Sof(C33C)=Sof(H33J)=Sof(H33K)=Sof(H33L)=Sof(C34C)=Sof(H34J)=
 Sof(H34K)=Sof(H34L)=Sof(C35C)=Sof(H35J)=Sof(H35K)=Sof(H35L)=1-FVAR(7)
 Sof(C32B)=Sof(C33B)=Sof(H33G)=Sof(H33H)=Sof(H33I)=Sof(C34B)=Sof(H34G)=
 Sof(H34H)=Sof(H34I)=Sof(C35B)=Sof(H35G)=Sof(H35H)=Sof(H35I)=FVAR(7)
 Sof(C47C)=Sof(C48C)=Sof(H48J)=Sof(H48K)=Sof(H48L)=Sof(C49C)=Sof(H49J)=
 Sof(H49K)=Sof(H49L)=Sof(C50C)=Sof(H50J)=Sof(H50K)=Sof(H50L)=1-FVAR(8)
 Sof(C47B)=Sof(C48B)=Sof(H48G)=Sof(H48H)=Sof(H48I)=Sof(C49B)=Sof(H49G)=
 Sof(H49H)=Sof(H49I)=Sof(C50B)=Sof(H50G)=Sof(H50H)=Sof(H50I)=FVAR(8)
 Sof(C52C)=Sof(C53C)=Sof(H53G)=Sof(H53H)=Sof(H53I)=Sof(C54C)=Sof(H54G)=
 Sof(H54H)=Sof(H54I)=Sof(C55C)=Sof(H55G)=Sof(H55H)=Sof(H55I)=1-FVAR(9)
 Sof(C52B)=Sof(C53B)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54B)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=FVAR(9)
 Sof(C57C)=Sof(C58C)=Sof(H58J)=Sof(H58K)=Sof(H58L)=Sof(C59C)=Sof(H59J)=
 Sof(H59K)=Sof(H59L)=Sof(C60C)=Sof(H60J)=Sof(H60K)=Sof(H60L)=1-FVAR(10)
 Sof(C57B)=Sof(C58B)=Sof(H58G)=Sof(H58H)=Sof(H58I)=Sof(C59B)=Sof(H59G)=
 Sof(H59H)=Sof(H59I)=Sof(C60B)=Sof(H60G)=Sof(H60H)=Sof(H60I)=FVAR(10)
 Sof(C42C)=Sof(C43C)=Sof(H43J)=Sof(H43K)=Sof(H43L)=Sof(C44C)=Sof(H44J)=
 Sof(H44K)=Sof(H44L)=Sof(C45C)=Sof(H45J)=Sof(H45K)=Sof(H45L)=1-FVAR(11)
 Sof(C42B)=Sof(C43B)=Sof(H43G)=Sof(H43H)=Sof(H43I)=Sof(C44B)=Sof(H44G)=
 Sof(H44H)=Sof(H44I)=Sof(C45B)=Sof(H45G)=Sof(H45H)=Sof(H45I)=FVAR(11)
 Sof(C7C)=Sof(C8C)=Sof(H8CA)=Sof(H8CB)=Sof(H8CC)=Sof(C9C)=Sof(H9CA)=Sof(H9CB)=
 Sof(H9CC)=Sof(C10C)=Sof(H10J)=Sof(H10K)=Sof(H10L)=1-FVAR(12)
 Sof(C7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=
 Sof(H9BC)=Sof(C10B)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(12)
 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(13)
 Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(13)
 Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(14)
 Sof(C12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(14)
 Sof(C17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(15)
 Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(15)
 Sof(C37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(16)
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(16)
 Sof(C42A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(17)
 Sof(C42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(17)
 Sof(C57A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=
 Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(18)
 Sof(C57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(18)
 Sof(C67A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=
 Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(19)
 Sof(C67)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(19)
 Sof(C32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(20)
 Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(20)
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(21)
 Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(21)
 Sof(C47A)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=
 Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(22)
 Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(22)
8.a Riding coordinates:
 O1E(H1E), O3E(H3E)
8.b Secondary CH2 refined with riding coordinates:
 C1D(H1DA,H1DB), C2D(H2DA,H2DB), C3D(H3DA,H3DB), C4D(H4DA,H4DB), C5D(H5DA,
 H5DB), C6D(H6DA,H6DB), C7D(H7DA,H7DB), C8D(H8DA,H8DB), C9D(H9DA,H9DB),
 C10D(H10P,H10Q), C11D(H11A,H11B), C12D(H12A,H12B)
8.c 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), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C76A(H76D,H76E,H76F),
 C77A(H77D,H77E,H77F), C3B(H3BA,H3BB,H3BC), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,
 H5BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10G,H10H,H10I),
 C13B(H13G,H13H,H13I), C14B(H14G,H14H,H14I), C15B(H15G,H15H,H15I), C18B(H18G,
 H18H,H18I), C19B(H19G,H19H,H19I), C20B(H20G,H20H,H20I), C23B(H23D,H23E,H23F),
 C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F), C28B(H28D,H28E,H28F), C29B(H29D,
 H29E,H29F), C30B(H30D,H30E,H30F), C33B(H33G,H33H,H33I), C34B(H34G,H34H,H34I),
 C35B(H35G,H35H,H35I), C38B(H38G,H38H,H38I), C39B(H39G,H39H,H39I), C40B(H40G,
 H40H,H40I), C43B(H43G,H43H,H43I), C44B(H44G,H44H,H44I), C45B(H45G,H45H,H45I),
 C48B(H48G,H48H,H48I), C49B(H49G,H49H,H49I), C50B(H50G,H50H,H50I), C53B(H53D,
 H53E,H53F), C54B(H54D,H54E,H54F), C55B(H55D,H55E,H55F), C58B(H58G,H58H,H58I),
 C59B(H59G,H59H,H59I), C60B(H60G,H60H,H60I), C63B(H63D,H63E,H63F), C64B(H64D,
 H64E,H64F), C65B(H65D,H65E,H65F), C68B(H68G,H68H,H68I), C69B(H69G,H69H,H69I),
 C70B(H70G,H70H,H70I), C73B(H73D,H73E,H73F), C74B(H74D,H74E,H74F), C75B(H75D,
 H75E,H75F), C76B(H76G,H76H,H76I), C77B(H77G,H77H,H77I), C3E(H3EA,H3EB,H3EC),
 C4E(H4EA,H4EB,H4EC), C5E(H5EA,H5EB,H5EC), C8E(H8EA,H8EB,H8EC), C9E(H9EA,H9EB,
 H9EC), C10E(H10M,H10N,H10O), C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC),
 C5A(H5AA,H5AB,H5AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,
 H10F), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F),
 C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C33A(H33D,
 H33E,H33F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F), C38A(H38D,H38E,H38F),
 C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C43A(H43D,H43E,H43F), C44A(H44D,
 H44E,H44F), C45A(H45D,H45E,H45F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F),
 C50A(H50D,H50E,H50F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,
 H60E,H60F), C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F),
 C8C(H8CA,H8CB,H8CC), C9C(H9CA,H9CB,H9CC), C10C(H10J,H10K,H10L), C13C(H13J,H13K,
 H13L), C14C(H14J,H14K,H14L), C15C(H15J,H15K,H15L), C18C(H18J,H18K,H18L),
 C19C(H19J,H19K,H19L), C20C(H20J,H20K,H20L), C23C(H23G,H23H,H23I), C24C(H24G,
 H24H,H24I), C25C(H25G,H25H,H25I), C33C(H33J,H33K,H33L), C34C(H34J,H34K,H34L),
 C35C(H35J,H35K,H35L), C38C(H38J,H38K,H38L), C39C(H39J,H39K,H39L), C40C(H40J,
 H40K,H40L), C43C(H43J,H43K,H43L), C44C(H44J,H44K,H44L), C45C(H45J,H45K,H45L),
 C48C(H48J,H48K,H48L), C49C(H49J,H49K,H49L), C50C(H50J,H50K,H50L), C53C(H53G,
 H53H,H53I), C54C(H54G,H54H,H54I), C55C(H55G,H55H,H55I), C58C(H58J,H58K,H58L),
 C59C(H59J,H59K,H59L), C60C(H60J,H60K,H60L)
8.d Idealised Me refined as rotating group:
 C2F(H2FA,H2FB,H2FC), C4F(H4FA,H4FB,H4FC), C6F(H6FA,H6FB,H6FC), C8F(H8FA,H8FB,
 H8FC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.26489(3) 0.33070(3) 0.19585(4) 0.0395(2) Uani 1 1 d . . . . .
Cr2 Cr 0.32720(3) 0.40537(3) 0.16462(4) 0.0341(2) Uani 1 1 d . . . . .
Cr3 Cr 0.42331(3) 0.39433(3) 0.17189(4) 0.0377(2) Uani 1 1 d . . . . .
Cr4 Cr 0.47490(3) 0.29853(3) 0.17202(4) 0.0400(2) Uani 1 1 d . . . . .
Cr5 Cr 0.45042(3) 0.19014(3) 0.19023(4) 0.0322(2) Uani 1 1 d . . . . .
Cr6 Cr 0.36584(3) 0.14677(3) 0.20881(4) 0.0326(2) Uani 1 1 d . . . . .
Th1 Th 0.25939(2) 0.19806(2) 0.18523(2) 0.04010(7) Uani 1 1 d . . . . .
F1 F 0.28686(9) 0.27146(11) 0.20895(15) 0.0481(9) Uani 1 1 d . . . . .
F2 F 0.30496(8) 0.34657(10) 0.15976(13) 0.0354(7) Uani 1 1 d . . . . .
F3 F 0.37735(8) 0.37729(10) 0.19240(13) 0.0350(7) Uani 1 1 d . . . . .
F4 F 0.42744(8) 0.33204(9) 0.15338(13) 0.0351(7) Uani 1 1 d . . . . .
F5 F 0.44827(8) 0.25352(9) 0.20353(12) 0.0323(7) Uani 1 1 d . . . . .
F6 F 0.39485(8) 0.18918(9) 0.17633(12) 0.0325(7) Uani 1 1 d . . . . .
F7 F 0.32983(9) 0.19278(10) 0.21627(13) 0.0390(8) Uani 1 1 d . . . . .
O1 O 0.20861(12) 0.24854(17) 0.1998(2) 0.0653(14) Uani 1 1 d . . . . .
O2 O 0.22433(13) 0.31746(15) 0.2327(2) 0.0560(12) Uani 1 1 d . . . . .
O3 O 0.24061(14) 0.24662(15) 0.10430(19) 0.0610(13) Uani 1 1 d . . . . .
O4 O 0.22948(12) 0.31794(15) 0.1225(2) 0.0509(12) Uani 1 1 d . . . . .
O5 O 0.24195(12) 0.39198(13) 0.18493(19) 0.0477(11) Uani 1 1 d . . . . .
O6 O 0.27608(11) 0.43359(13) 0.13872(17) 0.0416(10) Uani 1 1 d . . . . .
O7 O 0.29953(12) 0.35028(14) 0.26857(17) 0.0439(10) Uani 1 1 d . . . . .
O8 O 0.32575(12) 0.41287(13) 0.24266(17) 0.0426(10) Uani 1 1 d . . . . .
O9 O 0.35114(12) 0.46509(12) 0.16916(17) 0.0402(10) Uani 1 1 d . . . . .
O10 O 0.41624(12) 0.45715(13) 0.19004(19) 0.0494(11) Uani 1 1 d . . . . .
O11 O 0.33016(11) 0.39824(13) 0.08730(16) 0.0388(10) Uani 1 1 d . . . . .
O12 O 0.39391(12) 0.40427(13) 0.09396(17) 0.0447(10) Uani 1 1 d . . . . .
O13 O 0.45337(12) 0.38470(13) 0.24926(17) 0.0452(10) Uani 1 1 d . . . . .
O14 O 0.49177(11) 0.32619(13) 0.24613(19) 0.0476(11) Uani 1 1 d . . . . .
O15 O 0.47098(12) 0.41001(13) 0.15106(19) 0.0496(11) Uani 1 1 d . . . . .
O16 O 0.50130(13) 0.34547(14) 0.1409(2) 0.0608(14) Uani 1 1 d . . . . .
O17 O 0.52316(12) 0.26393(13) 0.1914(2) 0.0572(13) Uani 1 1 d . . . . .
O18 O 0.50727(11) 0.19325(13) 0.20594(18) 0.0439(10) Uani 1 1 d . . . . .
O19 O 0.46008(14) 0.27048(14) 0.09784(18) 0.0520(12) Uani 1 1 d . . . . .
O20 O 0.44525(13) 0.19946(14) 0.11097(17) 0.0485(11) Uani 1 1 d . . . . .
O21 O 0.45807(10) 0.17670(13) 0.26969(15) 0.0355(9) Uani 1 1 d . . . . .
O22 O 0.39983(10) 0.16043(13) 0.28418(16) 0.0359(9) Uani 1 1 d . . . . .
O23 O 0.45277(12) 0.12589(13) 0.17467(18) 0.0467(11) Uani 1 1 d . . . . .
O24 O 0.40279(12) 0.09836(12) 0.20332(18) 0.0438(10) Uani 1 1 d . . . . .
O25 O 0.33684(12) 0.12752(13) 0.13398(17) 0.0431(10) Uani 1 1 d . . . . .
O26 O 0.28456(12) 0.17219(14) 0.10985(17) 0.0472(11) Uani 1 1 d . . . . .
O27 O 0.34022(11) 0.10183(12) 0.24388(17) 0.0420(10) Uani 1 1 d . . . . .
O28 O 0.27805(11) 0.11943(13) 0.20414(17) 0.0441(10) Uani 1 1 d . . . . .
O29 O 0.27324(13) 0.19665(16) 0.28488(19) 0.0585(12) Uani 1 1 d D . . . .
O30 O 0.20440(14) 0.15423(17) 0.2091(3) 0.0665(14) Uani 1 1 d . . . . .
C1 C 0.2016(2) 0.2837(3) 0.2225(4) 0.062(2) Uani 1 1 d . . . . .
C2 C 0.1628(2) 0.2880(3) 0.2383(4) 0.103(3) Uani 0.595(18) 1 d D U P A 1
C3 C 0.1618(5) 0.2486(5) 0.2781(9) 0.110(4) Uani 0.595(18) 1 d D U P A 1
H3A H 0.183529 0.250965 0.310744 0.165 Uiso 0.595(18) 1 calc R . P A 1
H3B H 0.137793 0.249621 0.289131 0.165 Uiso 0.595(18) 1 calc R . P A 1
H3C H 0.163295 0.220662 0.259395 0.165 Uiso 0.595(18) 1 calc R . P A 1
C4 C 0.1307(4) 0.2888(7) 0.1857(6) 0.110(3) Uani 0.595(18) 1 d D U P A 1
H4A H 0.106029 0.291466 0.194585 0.165 Uiso 0.595(18) 1 calc R . P A 1
H4B H 0.134131 0.313977 0.163249 0.165 Uiso 0.595(18) 1 calc R . P A 1
H4C H 0.131079 0.261388 0.165333 0.165 Uiso 0.595(18) 1 calc R . P A 1
C5 C 0.1610(5) 0.3331(5) 0.2691(8) 0.107(4) Uani 0.595(18) 1 d D U P A 1
H5A H 0.181462 0.333806 0.303400 0.161 Uiso 0.595(18) 1 calc R . P A 1
H5B H 0.164321 0.357778 0.245702 0.161 Uiso 0.595(18) 1 calc R . P A 1
H5C H 0.136098 0.335729 0.277188 0.161 Uiso 0.595(18) 1 calc R . P A 1
C6 C 0.22474(19) 0.2840(2) 0.0910(3) 0.0516(17) Uani 1 1 d . . . . .
C7 C 0.1977(3) 0.2888(3) 0.0320(4) 0.100(2) Uani 0.617(7) 1 d D U P B 1
C8 C 0.1794(5) 0.3351(4) 0.0208(6) 0.108(3) Uani 0.617(7) 1 d D U P B 1
H8A H 0.165234 0.341627 0.047822 0.163 Uiso 0.617(7) 1 calc R . P B 1
H8B H 0.199616 0.357210 0.023510 0.163 Uiso 0.617(7) 1 calc R . P B 1
H8C H 0.161888 0.335875 -0.016163 0.163 Uiso 0.617(7) 1 calc R . P B 1
C9 C 0.2201(4) 0.2775(6) -0.0095(6) 0.104(3) Uani 0.617(7) 1 d D U P B 1
H9A H 0.231456 0.248093 -0.001646 0.157 Uiso 0.617(7) 1 calc R . P B 1
H9B H 0.202823 0.277964 -0.046628 0.157 Uiso 0.617(7) 1 calc R . P B 1
H9C H 0.240551 0.299299 -0.006956 0.157 Uiso 0.617(7) 1 calc R . P B 1
C10 C 0.1644(4) 0.2542(5) 0.0272(6) 0.110(3) Uani 0.617(7) 1 d D U P B 1
H10A H 0.150009 0.261448 0.053891 0.164 Uiso 0.617(7) 1 calc R . P B 1
H10B H 0.147100 0.255093 -0.009885 0.164 Uiso 0.617(7) 1 calc R . P B 1
H10C H 0.175285 0.224540 0.034766 0.164 Uiso 0.617(7) 1 calc R . P B 1
C11 C 0.24648(19) 0.4258(2) 0.1569(3) 0.0482(16) Uani 1 1 d . . . . .
C12 C 0.2145(2) 0.4614(2) 0.1436(4) 0.084(2) Uani 0.299(10) 1 d D U P C 1
C13 C 0.1815(7) 0.4505(9) 0.0931(9) 0.092(3) Uani 0.299(10) 1 d D U P C 1
H13A H 0.162406 0.474171 0.087043 0.138 Uiso 0.299(10) 1 calc R . P C 1
H13B H 0.191446 0.447727 0.060834 0.138 Uiso 0.299(10) 1 calc R . P C 1
H13C H 0.169533 0.422632 0.099180 0.138 Uiso 0.299(10) 1 calc R . P C 1
C14 C 0.2312(8) 0.5077(6) 0.1331(14) 0.086(3) Uani 0.299(10) 1 d D U P C 1
H14A H 0.252431 0.515622 0.164737 0.129 Uiso 0.299(10) 1 calc R . P C 1
H14B H 0.240498 0.506121 0.100176 0.129 Uiso 0.299(10) 1 calc R . P C 1
H14C H 0.211028 0.530059 0.127968 0.129 Uiso 0.299(10) 1 calc R . P C 1
C15 C 0.2005(8) 0.4667(9) 0.1970(9) 0.088(3) Uani 0.299(10) 1 d D U P C 1
H15A H 0.222405 0.473638 0.228158 0.132 Uiso 0.299(10) 1 calc R . P C 1
H15B H 0.181722 0.490738 0.191861 0.132 Uiso 0.299(10) 1 calc R . P C 1
H15C H 0.188561 0.439208 0.204361 0.132 Uiso 0.299(10) 1 calc R . P C 1
C16 C 0.31828(19) 0.3869(2) 0.2790(3) 0.0453(16) Uani 1 1 d . . . . .
C17 C 0.3326(3) 0.4021(3) 0.3394(3) 0.0824(19) Uani 0.545(7) 1 d D U P D 1
C18 C 0.3228(6) 0.3680(5) 0.3799(6) 0.094(3) Uani 0.545(7) 1 d D U P D 1
H18A H 0.332686 0.338963 0.373608 0.141 Uiso 0.545(7) 1 calc R . P D 1
H18B H 0.334637 0.377344 0.417685 0.141 Uiso 0.545(7) 1 calc R . P D 1
H18C H 0.294951 0.366392 0.373695 0.141 Uiso 0.545(7) 1 calc R . P D 1
C19 C 0.3185(5) 0.4482(4) 0.3457(6) 0.090(3) Uani 0.545(7) 1 d D U P D 1
H19A H 0.327747 0.457446 0.384073 0.135 Uiso 0.545(7) 1 calc R . P D 1
H19B H 0.328281 0.468485 0.322427 0.135 Uiso 0.545(7) 1 calc R . P D 1
H19C H 0.290455 0.448579 0.334597 0.135 Uiso 0.545(7) 1 calc R . P D 1
C20 C 0.3781(3) 0.4034(6) 0.3528(6) 0.092(3) Uani 0.545(7) 1 d D U P D 1
H20A H 0.387800 0.373775 0.348934 0.137 Uiso 0.545(7) 1 calc R . P D 1
H20B H 0.385673 0.423498 0.327124 0.137 Uiso 0.545(7) 1 calc R . P D 1
H20C H 0.388822 0.413909 0.390376 0.137 Uiso 0.545(7) 1 calc R . P D 1
C21 C 0.38535(19) 0.47995(19) 0.1837(3) 0.0416(15) Uani 1 1 d . . . . .
C22 C 0.3908(2) 0.5304(2) 0.1970(3) 0.0542(18) Uani 1 1 d . . . . .
C23 C 0.3519(2) 0.5550(2) 0.1797(4) 0.096(3) Uani 1 1 d . . . . .
H23A H 0.334242 0.542147 0.198798 0.144 Uiso 1 1 calc R . . . .
H23B H 0.355902 0.586242 0.189320 0.144 Uiso 1 1 calc R . . . .
H23C H 0.341061 0.552082 0.139997 0.144 Uiso 1 1 calc R . . . .
C24 C 0.4069(3) 0.5339(3) 0.2602(3) 0.087(3) Uani 1 1 d . . . . .
H24A H 0.388302 0.521720 0.278095 0.131 Uiso 1 1 calc R . . . .
H24B H 0.430950 0.517260 0.271787 0.131 Uiso 1 1 calc R . . . .
H24C H 0.411768 0.564924 0.270574 0.131 Uiso 1 1 calc R . . . .
C25 C 0.4198(3) 0.5494(2) 0.1680(4) 0.105(4) Uani 1 1 d . . . . .
H25A H 0.443977 0.533183 0.179793 0.157 Uiso 1 1 calc R . . . .
H25B H 0.409427 0.546473 0.128185 0.157 Uiso 1 1 calc R . . . .
H25C H 0.424268 0.580633 0.177508 0.157 Uiso 1 1 calc R . . . .
C26 C 0.35870(18) 0.40033(18) 0.0665(3) 0.0391(14) Uani 1 1 d . . . . .
C27 C 0.3511(2) 0.3963(2) 0.0030(3) 0.0498(17) Uani 1 1 d . . . . .
C28 C 0.3705(2) 0.4368(3) -0.0165(3) 0.078(3) Uani 1 1 d . . . . .
H28A H 0.398026 0.436544 0.001791 0.118 Uiso 1 1 calc R . . . .
H28B H 0.366641 0.435140 -0.056279 0.118 Uiso 1 1 calc R . . . .
H28C H 0.359107 0.464017 -0.007242 0.118 Uiso 1 1 calc R . . . .
C29 C 0.3074(2) 0.3953(3) -0.0249(3) 0.078(3) Uani 1 1 d . . . . .
H29A H 0.295971 0.369643 -0.011925 0.117 Uiso 1 1 calc R . . . .
H29B H 0.295573 0.422328 -0.015750 0.117 Uiso 1 1 calc R . . . .
H29C H 0.303106 0.393451 -0.064786 0.117 Uiso 1 1 calc R . . . .
C30 C 0.3706(3) 0.3525(3) -0.0087(3) 0.077(2) Uani 1 1 d . . . . .
H30A H 0.398087 0.353705 0.009196 0.115 Uiso 1 1 calc R . . . .
H30B H 0.359185 0.327400 0.005595 0.115 Uiso 1 1 calc R . . . .
H30C H 0.366520 0.349045 -0.048396 0.115 Uiso 1 1 calc R . . . .
C31 C 0.48060(17) 0.3579(2) 0.2715(3) 0.0422(15) Uani 1 1 d . . . . .
C32 C 0.5022(2) 0.3658(2) 0.3321(3) 0.0764(18) Uani 0.604(9) 1 d D U P E 1
C33 C 0.5349(4) 0.3994(5) 0.3282(6) 0.090(3) Uani 0.604(9) 1 d D U P E 1
H33A H 0.523317 0.425999 0.308831 0.135 Uiso 0.604(9) 1 calc R . P E 1
H33B H 0.550018 0.407230 0.365269 0.135 Uiso 0.604(9) 1 calc R . P E 1
H33C H 0.551626 0.385592 0.308234 0.135 Uiso 0.604(9) 1 calc R . P E 1
C34 C 0.5235(4) 0.3258(4) 0.3629(6) 0.085(3) Uani 0.604(9) 1 d D U P E 1
H34A H 0.536180 0.334154 0.400848 0.127 Uiso 0.604(9) 1 calc R . P E 1
H34B H 0.505166 0.301970 0.362877 0.127 Uiso 0.604(9) 1 calc R . P E 1
H34C H 0.542705 0.315629 0.344800 0.127 Uiso 0.604(9) 1 calc R . P E 1
C35 C 0.4769(4) 0.3896(5) 0.3648(6) 0.087(3) Uani 0.604(9) 1 d D U P E 1
H35A H 0.463880 0.414840 0.343596 0.130 Uiso 0.604(9) 1 calc R . P E 1
H35B H 0.457718 0.368946 0.371295 0.130 Uiso 0.604(9) 1 calc R . P E 1
H35C H 0.493139 0.399944 0.400082 0.130 Uiso 0.604(9) 1 calc R . P E 1
C36 C 0.49732(19) 0.3875(2) 0.1379(3) 0.0523(18) Uani 1 1 d . . . . .
C37 C 0.5265(2) 0.4133(3) 0.1141(4) 0.095(2) Uani 0.648(10) 1 d D U P F 1
C38 C 0.5280(5) 0.4624(3) 0.1285(8) 0.100(3) Uani 0.648(10) 1 d D U P F 1
H38A H 0.502322 0.475117 0.115530 0.150 Uiso 0.648(10) 1 calc R . P F 1
H38B H 0.537252 0.465958 0.168350 0.150 Uiso 0.648(10) 1 calc R . P F 1
H38C H 0.545473 0.477541 0.110830 0.150 Uiso 0.648(10) 1 calc R . P F 1
C39 C 0.5668(3) 0.3921(5) 0.1340(7) 0.103(3) Uani 0.648(10) 1 d D U P F 1
H39A H 0.565211 0.360700 0.124393 0.154 Uiso 0.648(10) 1 calc R . P F 1
H39B H 0.584459 0.406855 0.116391 0.154 Uiso 0.648(10) 1 calc R . P F 1
H39C H 0.576238 0.395272 0.173911 0.154 Uiso 0.648(10) 1 calc R . P F 1
C40 C 0.5137(4) 0.4043(5) 0.0506(5) 0.106(3) Uani 0.648(10) 1 d D U P F 1
H40A H 0.513246 0.372439 0.043978 0.159 Uiso 0.648(10) 1 calc R . P F 1
H40B H 0.487963 0.416460 0.035216 0.159 Uiso 0.648(10) 1 calc R . P F 1
H40C H 0.531717 0.418384 0.033165 0.159 Uiso 0.648(10) 1 calc R . P F 1
C41 C 0.53125(17) 0.2240(2) 0.2065(3) 0.0392(14) Uani 1 1 d . . . . .
C42 C 0.5742(2) 0.2124(3) 0.2258(4) 0.083(2) Uani 0.566(8) 1 d D U P G 1
C43 C 0.5816(4) 0.1915(6) 0.2840(6) 0.094(3) Uani 0.566(8) 1 d D U P G 1
H43A H 0.561864 0.169305 0.283796 0.142 Uiso 0.566(8) 1 calc R . P G 1
H43B H 0.606880 0.177507 0.294106 0.142 Uiso 0.566(8) 1 calc R . P G 1
H43C H 0.580581 0.214561 0.310751 0.142 Uiso 0.566(8) 1 calc R . P G 1
C44 C 0.5783(4) 0.1699(4) 0.1891(7) 0.094(3) Uani 0.566(8) 1 d D U P G 1
H44A H 0.560033 0.147178 0.193068 0.141 Uiso 0.566(8) 1 calc R . P G 1
H44B H 0.573010 0.178652 0.150513 0.141 Uiso 0.566(8) 1 calc R . P G 1
H44C H 0.604443 0.158197 0.201500 0.141 Uiso 0.566(8) 1 calc R . P G 1
C45 C 0.6023(3) 0.2472(4) 0.2197(8) 0.085(3) Uani 0.566(8) 1 d D U P G 1
H45A H 0.628458 0.235848 0.233400 0.127 Uiso 0.566(8) 1 calc R . P G 1
H45B H 0.597588 0.255138 0.180953 0.127 Uiso 0.566(8) 1 calc R . P G 1
H45C H 0.599191 0.273371 0.240882 0.127 Uiso 0.566(8) 1 calc R . P G 1
C46 C 0.45236(17) 0.2308(2) 0.0818(3) 0.0404(15) Uani 1 1 d . . . . .
C47 C 0.4519(2) 0.2192(3) 0.0212(3) 0.0703(16) Uani 0.709(7) 1 d D U P H 1
C48 C 0.4941(3) 0.2162(4) 0.0205(4) 0.080(2) Uani 0.709(7) 1 d D U P H 1
H48A H 0.507257 0.194183 0.047250 0.121 Uiso 0.709(7) 1 calc R . P H 1
H48B H 0.495589 0.207624 -0.016218 0.121 Uiso 0.709(7) 1 calc R . P H 1
H48C H 0.506422 0.245019 0.029979 0.121 Uiso 0.709(7) 1 calc R . P H 1
C49 C 0.4291(4) 0.2529(4) -0.0193(4) 0.085(3) Uani 0.709(7) 1 d D U P H 1
H49A H 0.402518 0.253357 -0.016990 0.127 Uiso 0.709(7) 1 calc R . P H 1
H49B H 0.440481 0.282208 -0.010381 0.127 Uiso 0.709(7) 1 calc R . P H 1
H49C H 0.429648 0.244813 -0.056578 0.127 Uiso 0.709(7) 1 calc R . P H 1
C50 C 0.4328(4) 0.1724(3) 0.0037(4) 0.079(2) Uani 0.709(7) 1 d D U P H 1
H50A H 0.446769 0.149820 0.028922 0.118 Uiso 0.709(7) 1 calc R . P H 1
H50B H 0.406046 0.173052 0.005040 0.118 Uiso 0.709(7) 1 calc R . P H 1
H50C H 0.433933 0.165553 -0.033703 0.118 Uiso 0.709(7) 1 calc R . P H 1
C51 C 0.43659(17) 0.16380(18) 0.2997(2) 0.0326(13) Uani 1 1 d . . . . .
C52 C 0.45795(18) 0.1484(2) 0.3583(3) 0.0455(16) Uani 1 1 d . . . . .
C53 C 0.4304(2) 0.1441(3) 0.3950(3) 0.064(2) Uani 1 1 d . . . . .
H53A H 0.409763 0.123565 0.378103 0.096 Uiso 1 1 calc R . . . .
H53B H 0.444503 0.132925 0.431100 0.096 Uiso 1 1 calc R . . . .
H53C H 0.419534 0.173056 0.399181 0.096 Uiso 1 1 calc R . . . .
C54 C 0.4908(2) 0.1807(4) 0.3840(3) 0.103(4) Uani 1 1 d . . . . .
H54A H 0.508056 0.183066 0.360192 0.155 Uiso 1 1 calc R . . . .
H54B H 0.480133 0.209754 0.388176 0.155 Uiso 1 1 calc R . . . .
H54C H 0.505103 0.169623 0.420095 0.155 Uiso 1 1 calc R . . . .
C55 C 0.4746(3) 0.1016(3) 0.3508(4) 0.122(4) Uani 1 1 d . . . . .
H55A H 0.492197 0.104129 0.327454 0.182 Uiso 1 1 calc R . . . .
H55B H 0.488519 0.089931 0.386758 0.182 Uiso 1 1 calc R . . . .
H55C H 0.453610 0.081602 0.333647 0.182 Uiso 1 1 calc R . . . .
C56 C 0.43181(19) 0.09426(19) 0.1836(3) 0.0423(15) Uani 1 1 d . . . . .
C57 C 0.4437(2) 0.0469(2) 0.1719(3) 0.0666(16) Uani 0.719(7) 1 d D U P I 1
C58 C 0.4351(3) 0.0434(3) 0.1081(4) 0.078(2) Uani 0.719(7) 1 d D U P I 1
H58A H 0.407834 0.049121 0.091342 0.118 Uiso 0.719(7) 1 calc R . P I 1
H58B H 0.450490 0.065246 0.094813 0.118 Uiso 0.719(7) 1 calc R . P I 1
H58C H 0.441586 0.013773 0.098071 0.118 Uiso 0.719(7) 1 calc R . P I 1
C59 C 0.4164(3) 0.0129(3) 0.1894(5) 0.070(2) Uani 0.719(7) 1 d D U P I 1
H59A H 0.389779 0.019303 0.169582 0.105 Uiso 0.719(7) 1 calc R . P I 1
H59B H 0.423017 -0.017019 0.180460 0.105 Uiso 0.719(7) 1 calc R . P I 1
H59C H 0.419413 0.015217 0.228919 0.105 Uiso 0.719(7) 1 calc R . P I 1
C60 C 0.4854(3) 0.0386(3) 0.2014(5) 0.078(2) Uani 0.719(7) 1 d D U P I 1
H60A H 0.492407 0.008545 0.193499 0.117 Uiso 0.719(7) 1 calc R . P I 1
H60B H 0.501567 0.059784 0.188628 0.117 Uiso 0.719(7) 1 calc R . P I 1
H60C H 0.489186 0.042026 0.240962 0.117 Uiso 0.719(7) 1 calc R . P I 1
C61 C 0.3050(2) 0.1401(2) 0.1012(3) 0.0434(15) Uani 1 1 d . . . . .
C62 C 0.2897(2) 0.1116(2) 0.0482(3) 0.061(2) Uani 1 1 d . . . . .
C63 C 0.2671(3) 0.0724(3) 0.0659(4) 0.109(4) Uani 1 1 d . . . . .
H63A H 0.245715 0.084121 0.078555 0.163 Uiso 1 1 calc R . . . .
H63B H 0.257107 0.052857 0.034432 0.163 Uiso 1 1 calc R . . . .
H63C H 0.284342 0.055753 0.095602 0.163 Uiso 1 1 calc R . . . .
C64 C 0.2618(3) 0.1385(3) 0.0035(3) 0.103(3) Uani 1 1 d . . . . .
H64A H 0.241012 0.149797 0.017775 0.155 Uiso 1 1 calc R . . . .
H64B H 0.275481 0.163181 -0.007559 0.155 Uiso 1 1 calc R . . . .
H64C H 0.251093 0.119515 -0.028277 0.155 Uiso 1 1 calc R . . . .
C65 C 0.3228(3) 0.0930(4) 0.0285(4) 0.111(4) Uani 1 1 d . . . . .
H65A H 0.339916 0.076118 0.058261 0.166 Uiso 1 1 calc R . . . .
H65B H 0.312767 0.073562 -0.002991 0.166 Uiso 1 1 calc R . . . .
H65C H 0.337155 0.117229 0.017727 0.166 Uiso 1 1 calc R . . . .
C66 C 0.30377(18) 0.09458(19) 0.2339(3) 0.0380(14) Uani 1 1 d . . . . .
C67 C 0.29145(19) 0.0532(2) 0.2612(3) 0.0569(15) Uani 0.551(10) 1 d D U P J 1
C68 C 0.2644(4) 0.0693(4) 0.2972(6) 0.066(2) Uani 0.551(10) 1 d D U P J 1
H68A H 0.243094 0.086355 0.274237 0.099 Uiso 0.551(10) 1 calc R . P J 1
H68B H 0.254288 0.043645 0.312311 0.099 Uiso 0.551(10) 1 calc R . P J 1
H68C H 0.279033 0.087843 0.327204 0.099 Uiso 0.551(10) 1 calc R . P J 1
C69 C 0.2653(4) 0.0247(4) 0.2147(5) 0.068(3) Uani 0.551(10) 1 d D U P J 1
H69A H 0.244411 0.042952 0.192848 0.102 Uiso 0.551(10) 1 calc R . P J 1
H69B H 0.280456 0.013054 0.190989 0.102 Uiso 0.551(10) 1 calc R . P J 1
H69C H 0.254543 0.000113 0.230914 0.102 Uiso 0.551(10) 1 calc R . P J 1
C70 C 0.3252(3) 0.0262(5) 0.2974(6) 0.064(3) Uani 0.551(10) 1 d D U P J 1
H70A H 0.315081 0.000760 0.312997 0.096 Uiso 0.551(10) 1 calc R . P J 1
H70B H 0.341700 0.015825 0.274933 0.096 Uiso 0.551(10) 1 calc R . P J 1
H70C H 0.340076 0.044840 0.327101 0.096 Uiso 0.551(10) 1 calc R . P J 1
C71 C 0.1879(2) 0.1471(3) 0.1584(5) 0.070(2) Uani 1 1 d . . . . .
C72 C 0.1491(2) 0.1212(3) 0.1393(5) 0.090(3) Uani 1 1 d . . . . .
C73 C 0.1544(3) 0.0810(4) 0.1056(6) 0.157(6) Uani 1 1 d . . . . .
H73A H 0.173758 0.061426 0.128266 0.236 Uiso 1 1 calc R . . . .
H73B H 0.130014 0.065169 0.093148 0.236 Uiso 1 1 calc R . . . .
H73C H 0.162758 0.090737 0.073700 0.236 Uiso 1 1 calc R . . . .
C74 C 0.1370(3) 0.1058(4) 0.1920(6) 0.151(5) Uani 1 1 d . . . . .
H74A H 0.133679 0.131677 0.213465 0.226 Uiso 1 1 calc R . . . .
H74B H 0.112898 0.089354 0.180908 0.226 Uiso 1 1 calc R . . . .
H74C H 0.157076 0.086780 0.214429 0.226 Uiso 1 1 calc R . . . .
C75 C 0.1185(2) 0.1541(3) 0.1060(6) 0.145(5) Uani 1 1 d . . . . .
H75A H 0.116181 0.179152 0.129285 0.218 Uiso 1 1 calc R . . . .
H75B H 0.126490 0.164669 0.074085 0.218 Uiso 1 1 calc R . . . .
H75C H 0.093746 0.139101 0.093534 0.218 Uiso 1 1 calc R . . . .
O31 O 0.20322(14) 0.16071(18) 0.1207(2) 0.0747(16) Uani 1 1 d . . . . .
S1 S 0.29236(7) 0.20643(8) 0.34618(10) 0.0668(9) Uani 0.880(6) 1 d D U P K 1
C76 C 0.3363(3) 0.2337(3) 0.3458(4) 0.078(3) Uani 0.880(6) 1 d D U P K 1
H76A H 0.350400 0.241192 0.383441 0.117 Uiso 0.880(6) 1 calc R . P K 1
H76B H 0.351942 0.214118 0.329776 0.117 Uiso 0.880(6) 1 calc R . P K 1
H76C H 0.330547 0.260757 0.323886 0.117 Uiso 0.880(6) 1 calc R . P K 1
C77 C 0.2670(3) 0.2558(4) 0.3595(4) 0.109(5) Uani 0.880(6) 1 d D U P K 1
H77A H 0.277206 0.264798 0.397851 0.164 Uiso 0.880(6) 1 calc R . P K 1
H77B H 0.270679 0.279795 0.335384 0.164 Uiso 0.880(6) 1 calc R . P K 1
H77C H 0.239617 0.249340 0.352369 0.164 Uiso 0.880(6) 1 calc R . P K 1
S1A S 0.3012(5) 0.2333(6) 0.3210(6) 0.068(6) Uani 0.120(6) 1 d D U P K 2
C76A C 0.3321(15) 0.1972(13) 0.372(2) 0.084(17) Uani 0.120(6) 1 d D U P K 2
H76D H 0.351280 0.215070 0.397863 0.126 Uiso 0.120(6) 1 calc R . P K 2
H76E H 0.316561 0.181147 0.391940 0.126 Uiso 0.120(6) 1 calc R . P K 2
H76F H 0.345017 0.176196 0.353570 0.126 Uiso 0.120(6) 1 calc R . P K 2
C77A C 0.2773(19) 0.242(3) 0.375(2) 0.13(2) Uani 0.120(6) 1 d D U P K 2
H77D H 0.291387 0.264132 0.401156 0.194 Uiso 0.120(6) 1 calc R . P K 2
H77E H 0.251056 0.252470 0.359105 0.194 Uiso 0.120(6) 1 calc R . P K 2
H77F H 0.276484 0.214226 0.394692 0.194 Uiso 0.120(6) 1 calc R . P K 2
Cr1B Cr 0.06609(2) 0.69651(3) 0.30060(4) 0.0360(2) Uani 1 1 d . . . . .
Cr2B Cr 0.12341(3) 0.61287(3) 0.37112(4) 0.0366(2) Uani 1 1 d . . . . .
Cr3B Cr 0.21930(3) 0.61251(3) 0.44280(4) 0.0421(2) Uani 1 1 d . . . . .
Cr4B Cr 0.28155(3) 0.70053(3) 0.47866(5) 0.0461(3) Uani 1 1 d . . . . .
Cr5B Cr 0.26547(3) 0.81082(3) 0.44691(4) 0.0372(2) Uani 1 1 d . . . . .
Cr6B Cr 0.18525(3) 0.86320(3) 0.36693(4) 0.0346(2) Uani 1 1 d . . . . .
Th1B Th 0.07373(2) 0.82816(2) 0.31517(2) 0.03464(6) Uani 1 1 d . . . . .
F1B F 0.09363(9) 0.75232(10) 0.30494(15) 0.0441(8) Uani 1 1 d . . . . .
F2B F 0.10622(8) 0.67410(10) 0.36380(13) 0.0361(7) Uani 1 1 d . . . . .
F3B F 0.17609(8) 0.63455(10) 0.38585(13) 0.0374(8) Uani 1 1 d . . . . .
F4B F 0.23083(9) 0.67382(10) 0.46407(14) 0.0404(8) Uani 1 1 d . . . . .
F5B F 0.25816(8) 0.74812(10) 0.42942(13) 0.0368(7) Uani 1 1 d . . . . .
F6B F 0.20997(9) 0.81790(10) 0.42027(13) 0.0361(7) Uani 1 1 d . . . . .
F7B F 0.14372(9) 0.82241(10) 0.33438(14) 0.0433(8) Uani 1 1 d . . . . .
O1B O 0.01591(11) 0.78588(14) 0.26432(18) 0.0488(11) Uani 1 1 d D . . . .
O2B O 0.02499(11) 0.71663(14) 0.23592(18) 0.0476(11) Uani 1 1 d D . . . .
O3B O 0.05770(14) 0.78036(14) 0.38490(18) 0.0526(12) Uani 1 1 d . . . . .
O4B O 0.03525(11) 0.71298(13) 0.35220(19) 0.0460(11) Uani 1 1 d . . . . .
O5B O 0.03716(11) 0.63919(14) 0.29273(19) 0.0476(11) Uani 1 1 d . . . . .
O6B O 0.07017(12) 0.59080(13) 0.35831(19) 0.0479(11) Uani 1 1 d . . . . .
O7B O 0.09568(11) 0.67363(13) 0.24903(17) 0.0409(10) Uani 1 1 d . . . . .
O8B O 0.12080(11) 0.60917(13) 0.29144(18) 0.0418(10) Uani 1 1 d . . . . .
O9B O 0.14219(12) 0.55077(13) 0.37779(19) 0.0476(11) Uani 1 1 d . . . . .
O10B O 0.20606(12) 0.55059(13) 0.4194(2) 0.0561(12) Uani 1 1 d . . . . .
O11B O 0.12596(12) 0.61396(14) 0.45114(18) 0.0461(11) Uani 1 1 d . . . . .
O12B O 0.18874(12) 0.60756(15) 0.49718(18) 0.0545(12) Uani 1 1 d . . . . .
O13B O 0.26476(12) 0.59225(14) 0.5013(2) 0.0577(13) Uani 1 1 d . . . . .
O14B O 0.30412(13) 0.65080(15) 0.5278(2) 0.0685(15) Uani 1 1 d . . . . .
O15B O 0.25015(12) 0.61434(15) 0.3883(2) 0.0529(12) Uani 1 1 d . . . . .
O16B O 0.29336(12) 0.66973(15) 0.4150(2) 0.0575(13) Uani 1 1 d . . . . .
O17B O 0.33271(12) 0.72932(15) 0.4937(2) 0.0679(15) Uani 1 1 d . . . . .
O18B O 0.32185(12) 0.80191(15) 0.47470(19) 0.0535(12) Uani 1 1 d . . . . .
O19B O 0.27184(15) 0.73045(15) 0.54409(18) 0.0607(13) Uani 1 1 d . . . . .
O20B O 0.25914(14) 0.80175(14) 0.52160(17) 0.0544(12) Uani 1 1 d . . . . .
O21B O 0.27318(13) 0.87407(14) 0.46705(17) 0.0520(12) Uani 1 1 d . . . . .
O22B O 0.22790(12) 0.90645(12) 0.39782(17) 0.0418(10) Uani 1 1 d . . . . .
O23B O 0.27342(11) 0.82348(13) 0.37340(16) 0.0412(10) Uani 1 1 d . . . . .
O24B O 0.21562(11) 0.84190(13) 0.31511(16) 0.0377(9) Uani 1 1 d . . . . .
O25B O 0.16351(11) 0.90963(13) 0.31242(18) 0.0453(11) Uani 1 1 d . . . . .
O26B O 0.10087(12) 0.90222(14) 0.3066(2) 0.0595(13) Uani 1 1 d . . . . .
O27B O 0.16088(12) 0.88880(13) 0.42163(17) 0.0433(10) Uani 1 1 d . . . . .
O28B O 0.10539(14) 0.85289(18) 0.4089(2) 0.0697(15) Uani 1 1 d . . . . .
O29B O 0.01881(12) 0.88250(14) 0.2641(2) 0.0512(11) Uani 1 1 d . . . . .
O30B O 0.02377(16) 0.86625(19) 0.3504(2) 0.0814(17) Uani 1 1 d . . . . .
C1B C 0.00512(17) 0.7521(2) 0.2336(3) 0.0464(16) Uani 1 1 d . . . . .
C2B C -0.03499(19) 0.7525(2) 0.1914(3) 0.064(2) Uani 1 1 d D . . . .
C3B C -0.0565(2) 0.7957(3) 0.1952(4) 0.082(3) Uani 1 1 d D . . . .
H3BA H -0.058573 0.799521 0.232763 0.124 Uiso 1 1 calc R . . . .
H3BB H -0.042307 0.820579 0.185494 0.124 Uiso 1 1 calc R . . . .
H3BC H -0.082144 0.794454 0.169845 0.124 Uiso 1 1 calc R . . . .
C4B C -0.0579(2) 0.7135(3) 0.2067(5) 0.127(5) Uani 1 1 d D . . . .
H4BA H -0.044496 0.685746 0.204385 0.191 Uiso 1 1 calc R . . . .
H4BB H -0.060100 0.717493 0.244138 0.191 Uiso 1 1 calc R . . . .
H4BC H -0.083531 0.712544 0.181142 0.191 Uiso 1 1 calc R . . . .
C5B C -0.0306(2) 0.7442(5) 0.1332(4) 0.142(5) Uani 1 1 d D . . . .
H5BA H -0.016792 0.716437 0.132796 0.213 Uiso 1 1 calc R . . . .
H5BB H -0.055961 0.742387 0.107169 0.213 Uiso 1 1 calc R . . . .
H5BC H -0.016124 0.768512 0.122818 0.213 Uiso 1 1 calc R . . . .
C6B C 0.03662(18) 0.7462(2) 0.3840(3) 0.0454(16) Uani 1 1 d . . . . .
C7B C 0.0117(2) 0.7442(2) 0.4251(3) 0.0729(17) Uani 0.749(7) 1 d D U P L 1
C8B C -0.0299(3) 0.7451(4) 0.3930(5) 0.090(3) Uani 0.749(7) 1 d D U P L 1
H8BA H -0.046102 0.743886 0.418368 0.135 Uiso 0.749(7) 1 calc R . P L 1
H8BB H -0.035144 0.772396 0.371516 0.135 Uiso 0.749(7) 1 calc R . P L 1
H8BC H -0.035348 0.719687 0.368258 0.135 Uiso 0.749(7) 1 calc R . P L 1
C9B C 0.0231(3) 0.7008(3) 0.4603(5) 0.083(2) Uani 0.749(7) 1 d D U P L 1
H9BA H 0.050248 0.702065 0.480228 0.124 Uiso 0.749(7) 1 calc R . P L 1
H9BB H 0.007552 0.698411 0.486551 0.124 Uiso 0.749(7) 1 calc R . P L 1
H9BC H 0.018428 0.675117 0.435966 0.124 Uiso 0.749(7) 1 calc R . P L 1
C10B C 0.0226(3) 0.7829(3) 0.4684(4) 0.076(2) Uani 0.749(7) 1 d D U P L 1
H10G H 0.049757 0.780747 0.488030 0.115 Uiso 0.749(7) 1 calc R . P L 1
H10H H 0.017649 0.811318 0.449375 0.115 Uiso 0.749(7) 1 calc R . P L 1
H10I H 0.007015 0.780582 0.494595 0.115 Uiso 0.749(7) 1 calc R . P L 1
C11B C 0.03975(17) 0.6046(2) 0.3226(3) 0.0443(16) Uani 1 1 d . . . . .
C12B C 0.0033(2) 0.5755(3) 0.3151(4) 0.0812(19) Uani 0.641(7) 1 d D U P M 1
C13B C -0.0322(3) 0.5978(4) 0.2742(6) 0.092(3) Uani 0.641(7) 1 d D U P M 1
H13G H -0.036940 0.626603 0.288497 0.137 Uiso 0.641(7) 1 calc R . P M 1
H13H H -0.026873 0.601575 0.238415 0.137 Uiso 0.641(7) 1 calc R . P M 1
H13I H -0.054784 0.578976 0.269997 0.137 Uiso 0.641(7) 1 calc R . P M 1
C14B C -0.0065(4) 0.5721(5) 0.3710(5) 0.087(3) Uani 0.641(7) 1 d D U P M 1
H14G H -0.011784 0.601651 0.382983 0.131 Uiso 0.641(7) 1 calc R . P M 1
H14H H -0.029122 0.553412 0.367072 0.131 Uiso 0.641(7) 1 calc R . P M 1
H14I H 0.015256 0.559234 0.398312 0.131 Uiso 0.641(7) 1 calc R . P M 1
C15B C 0.0118(4) 0.5303(4) 0.2944(7) 0.087(3) Uani 0.641(7) 1 d D U P M 1
H15G H 0.017824 0.533659 0.259061 0.131 Uiso 0.641(7) 1 calc R . P M 1
H15H H 0.033710 0.516983 0.320997 0.131 Uiso 0.641(7) 1 calc R . P M 1
H15I H -0.010667 0.511160 0.289758 0.131 Uiso 0.641(7) 1 calc R . P M 1
C16B C 0.11165(16) 0.6352(2) 0.2502(3) 0.0421(15) Uani 1 1 d . . . . .
C17B C 0.1197(2) 0.6194(2) 0.1961(3) 0.0774(18) Uani 0.659(8) 1 d D U P N 1
C18B C 0.1086(4) 0.6535(4) 0.1486(5) 0.082(3) Uani 0.659(8) 1 d D U P N 1
H18G H 0.121785 0.681450 0.160412 0.123 Uiso 0.659(8) 1 calc R . P N 1
H18H H 0.116191 0.642205 0.116693 0.123 Uiso 0.659(8) 1 calc R . P N 1
H18I H 0.080845 0.658256 0.138588 0.123 Uiso 0.659(8) 1 calc R . P N 1
C19B C 0.0996(4) 0.5750(4) 0.1792(5) 0.088(3) Uani 0.659(8) 1 d D U P N 1
H19G H 0.104678 0.564860 0.145028 0.132 Uiso 0.659(8) 1 calc R . P N 1
H19H H 0.109468 0.553160 0.208182 0.132 Uiso 0.659(8) 1 calc R . P N 1
H19I H 0.071977 0.578490 0.173754 0.132 Uiso 0.659(8) 1 calc R . P N 1
C20B C 0.1645(3) 0.6104(5) 0.2100(5) 0.086(3) Uani 0.659(8) 1 d D U P N 1
H20G H 0.178475 0.637993 0.221022 0.129 Uiso 0.659(8) 1 calc R . P N 1
H20H H 0.171791 0.588988 0.240065 0.129 Uiso 0.659(8) 1 calc R . P N 1
H20I H 0.170898 0.598484 0.177515 0.129 Uiso 0.659(8) 1 calc R . P N 1
C21B C 0.17506(19) 0.5320(2) 0.3942(3) 0.0465(16) Uani 1 1 d . . . . .
C22B C 0.1762(2) 0.4818(2) 0.3828(4) 0.0745(18) Uani 0.685(8) 1 d D U P O 1
C23B C 0.1439(3) 0.4667(3) 0.3353(5) 0.086(3) Uani 0.685(8) 1 d D U P O 1
H23D H 0.119404 0.476847 0.340526 0.128 Uiso 0.685(8) 1 calc R . P O 1
H23E H 0.147328 0.478944 0.301088 0.128 Uiso 0.685(8) 1 calc R . P O 1
H23F H 0.143843 0.434384 0.333306 0.128 Uiso 0.685(8) 1 calc R . P O 1
C24B C 0.1704(4) 0.4593(3) 0.4377(5) 0.082(2) Uani 0.685(8) 1 d D U P O 1
H24D H 0.191105 0.468610 0.469269 0.123 Uiso 0.685(8) 1 calc R . P O 1
H24E H 0.145707 0.468453 0.443068 0.123 Uiso 0.685(8) 1 calc R . P O 1
H24F H 0.170866 0.427124 0.434166 0.123 Uiso 0.685(8) 1 calc R . P O 1
C25B C 0.2172(3) 0.4685(4) 0.3813(6) 0.077(2) Uani 0.685(8) 1 d D U P O 1
H25D H 0.235768 0.480012 0.414024 0.116 Uiso 0.685(8) 1 calc R . P O 1
H25E H 0.219167 0.436301 0.380631 0.116 Uiso 0.685(8) 1 calc R . P O 1
H25F H 0.222652 0.480861 0.348413 0.116 Uiso 0.685(8) 1 calc R . P O 1
C26B C 0.1527(2) 0.6073(2) 0.4942(3) 0.0470(16) Uani 1 1 d . . . . .
C27B C 0.1415(2) 0.5961(3) 0.5483(3) 0.061(2) Uani 1 1 d . . . . .
C28B C 0.0991(2) 0.6104(4) 0.5437(3) 0.097(3) Uani 1 1 d . . . . .
H28D H 0.081874 0.595786 0.512128 0.145 Uiso 1 1 calc R . . . .
H28E H 0.092251 0.601924 0.577263 0.145 Uiso 1 1 calc R . . . .
H28F H 0.096825 0.642453 0.538989 0.145 Uiso 1 1 calc R . . . .
C29B C 0.1685(2) 0.6191(3) 0.5979(3) 0.085(3) Uani 1 1 d . . . . .
H29D H 0.165571 0.651115 0.593694 0.127 Uiso 1 1 calc R . . . .
H29E H 0.162078 0.609887 0.631553 0.127 Uiso 1 1 calc R . . . .
H29F H 0.195033 0.610873 0.600181 0.127 Uiso 1 1 calc R . . . .
C30B C 0.1451(4) 0.5450(3) 0.5533(4) 0.120(4) Uani 1 1 d . . . . .
H30D H 0.127628 0.531282 0.521205 0.180 Uiso 1 1 calc R . . . .
H30E H 0.171518 0.536309 0.555246 0.180 Uiso 1 1 calc R . . . .
H30F H 0.138562 0.535323 0.586618 0.180 Uiso 1 1 calc R . . . .
C31B C 0.29419(19) 0.6112(2) 0.5327(3) 0.0529(18) Uani 1 1 d . . . . .
C32B C 0.3206(2) 0.5826(3) 0.5781(4) 0.097(2) Uani 0.592(10) 1 d D U P P 1
C33B C 0.2949(4) 0.5630(6) 0.6138(7) 0.101(3) Uani 0.592(10) 1 d D U P P 1
H33G H 0.273559 0.546453 0.590170 0.151 Uiso 0.592(10) 1 calc R . P P 1
H33H H 0.310326 0.543323 0.641819 0.151 Uiso 0.592(10) 1 calc R . P P 1
H33I H 0.284766 0.587136 0.631658 0.151 Uiso 0.592(10) 1 calc R . P P 1
C34B C 0.3351(5) 0.5443(5) 0.5481(6) 0.104(3) Uani 0.592(10) 1 d D U P P 1
H34G H 0.313060 0.527930 0.525750 0.156 Uiso 0.592(10) 1 calc R . P P 1
H34H H 0.350030 0.556357 0.524422 0.156 Uiso 0.592(10) 1 calc R . P P 1
H34I H 0.351178 0.524442 0.575212 0.156 Uiso 0.592(10) 1 calc R . P P 1
C35B C 0.3546(4) 0.6090(5) 0.6136(7) 0.108(3) Uani 0.592(10) 1 d D U P P 1
H35G H 0.370414 0.589666 0.641709 0.162 Uiso 0.592(10) 1 calc R . P P 1
H35H H 0.370047 0.620719 0.590427 0.162 Uiso 0.592(10) 1 calc R . P P 1
H35I H 0.344887 0.633503 0.631425 0.162 Uiso 0.592(10) 1 calc R . P P 1
C36B C 0.27888(19) 0.6371(2) 0.3845(3) 0.0525(18) Uani 1 1 d . . . . .
C37B C 0.2996(2) 0.6220(3) 0.3405(4) 0.095(2) Uani 0.443(13) 1 d D U P Q 1
C38B C 0.2783(6) 0.5855(7) 0.3026(10) 0.099(3) Uani 0.443(13) 1 d D U P Q 1
H38G H 0.252074 0.595214 0.285060 0.148 Uiso 0.443(13) 1 calc R . P Q 1
H38H H 0.291603 0.579241 0.274459 0.148 Uiso 0.443(13) 1 calc R . P Q 1
H38I H 0.277578 0.558812 0.324120 0.148 Uiso 0.443(13) 1 calc R . P Q 1
C39B C 0.3413(4) 0.6087(9) 0.3696(8) 0.101(3) Uani 0.443(13) 1 d D U P Q 1
H39G H 0.353850 0.632917 0.393426 0.152 Uiso 0.443(13) 1 calc R . P Q 1
H39H H 0.341213 0.582255 0.391807 0.152 Uiso 0.443(13) 1 calc R . P Q 1
H39I H 0.355238 0.602685 0.342145 0.152 Uiso 0.443(13) 1 calc R . P Q 1
C40B C 0.3035(7) 0.6646(6) 0.3060(10) 0.102(3) Uani 0.443(13) 1 d D U P Q 1
H40G H 0.317153 0.687674 0.330778 0.154 Uiso 0.443(13) 1 calc R . P Q 1
H40H H 0.317791 0.657257 0.279338 0.154 Uiso 0.443(13) 1 calc R . P Q 1
H40I H 0.277916 0.675317 0.286608 0.154 Uiso 0.443(13) 1 calc R . P Q 1
C41B C 0.34390(18) 0.7687(2) 0.4898(3) 0.0501(17) Uani 1 1 d . . . . .
C42B C 0.3871(2) 0.7777(3) 0.5058(4) 0.095(2) Uani 0.639(8) 1 d D U P R 1
C43B C 0.3974(3) 0.7790(6) 0.4499(5) 0.104(3) Uani 0.639(8) 1 d D U P R 1
H43G H 0.381386 0.800907 0.425952 0.156 Uiso 0.639(8) 1 calc R . P R 1
H43H H 0.424477 0.786968 0.456117 0.156 Uiso 0.639(8) 1 calc R . P R 1
H43I H 0.392952 0.749870 0.432562 0.156 Uiso 0.639(8) 1 calc R . P R 1
C44B C 0.3953(4) 0.8259(4) 0.5292(7) 0.108(3) Uani 0.639(8) 1 d D U P R 1
H44G H 0.380353 0.847018 0.502583 0.163 Uiso 0.639(8) 1 calc R . P R 1
H44H H 0.387889 0.828294 0.563680 0.163 Uiso 0.639(8) 1 calc R . P R 1
H44I H 0.422628 0.832518 0.535981 0.163 Uiso 0.639(8) 1 calc R . P R 1
C45B C 0.4101(3) 0.7448(5) 0.5469(6) 0.096(3) Uani 0.639(8) 1 d D U P R 1
H45G H 0.437395 0.752331 0.555327 0.143 Uiso 0.639(8) 1 calc R . P R 1
H45H H 0.401681 0.745776 0.580564 0.143 Uiso 0.639(8) 1 calc R . P R 1
H45I H 0.406164 0.715052 0.531219 0.143 Uiso 0.639(8) 1 calc R . P R 1
C46B C 0.26431(17) 0.7699(3) 0.5556(3) 0.0480(17) Uani 1 1 d . . . . .
C47B C 0.2608(2) 0.7803(3) 0.6144(3) 0.0790(19) Uani 0.567(9) 1 d D U P S 1
C48B C 0.2332(4) 0.8186(5) 0.6143(6) 0.085(3) Uani 0.567(9) 1 d D U P S 1
H48G H 0.207849 0.811363 0.590425 0.128 Uiso 0.567(9) 1 calc R . P S 1
H48H H 0.231225 0.823740 0.651709 0.128 Uiso 0.567(9) 1 calc R . P S 1
H48I H 0.242873 0.845324 0.600719 0.128 Uiso 0.567(9) 1 calc R . P S 1
C49B C 0.3013(3) 0.7863(6) 0.6495(6) 0.088(3) Uani 0.567(9) 1 d D U P S 1
H49G H 0.316421 0.760071 0.646632 0.131 Uiso 0.567(9) 1 calc R . P S 1
H49H H 0.312684 0.812199 0.636779 0.131 Uiso 0.567(9) 1 calc R . P S 1
H49I H 0.301036 0.790615 0.687768 0.131 Uiso 0.567(9) 1 calc R . P S 1
C50B C 0.2421(5) 0.7371(5) 0.6335(6) 0.087(3) Uani 0.567(9) 1 d D U P S 1
H50G H 0.215820 0.733491 0.610534 0.130 Uiso 0.567(9) 1 calc R . P S 1
H50H H 0.257277 0.711130 0.629774 0.130 Uiso 0.567(9) 1 calc R . P S 1
H50I H 0.241763 0.740396 0.671937 0.130 Uiso 0.567(9) 1 calc R . P S 1
C51B C 0.2561(2) 0.9079(2) 0.4404(3) 0.0458(16) Uani 1 1 d . . . . .
C52B C 0.2715(2) 0.9541(2) 0.4613(3) 0.0756(18) Uani 0.712(7) 1 d D U P T 1
C53B C 0.2958(4) 0.9549(4) 0.5198(4) 0.082(3) Uani 0.712(7) 1 d D U P T 1
H53D H 0.281683 0.941130 0.543559 0.123 Uiso 0.712(7) 1 calc R . P T 1
H53E H 0.319562 0.938563 0.522523 0.123 Uiso 0.712(7) 1 calc R . P T 1
H53F H 0.301866 0.985492 0.531304 0.123 Uiso 0.712(7) 1 calc R . P T 1
C54B C 0.2899(4) 0.9746(4) 0.4192(4) 0.081(2) Uani 0.712(7) 1 d D U P T 1
H54D H 0.272035 0.972564 0.382617 0.122 Uiso 0.712(7) 1 calc R . P T 1
H54E H 0.295819 1.005644 0.428477 0.122 Uiso 0.712(7) 1 calc R . P T 1
H54F H 0.313515 0.958715 0.419696 0.122 Uiso 0.712(7) 1 calc R . P T 1
C55B C 0.2342(3) 0.9858(3) 0.4581(5) 0.088(3) Uani 0.712(7) 1 d D U P T 1
H55D H 0.217729 0.986015 0.420447 0.131 Uiso 0.712(7) 1 calc R . P T 1
H55E H 0.219800 0.974315 0.482851 0.131 Uiso 0.712(7) 1 calc R . P T 1
H55F H 0.242883 1.015826 0.469047 0.131 Uiso 0.712(7) 1 calc R . P T 1
C56B C 0.25226(17) 0.83572(18) 0.3269(2) 0.0366(14) Uani 1 1 d D . . . .
C57B C 0.2715(5) 0.8455(5) 0.2803(9) 0.053(2) Uani 0.51(2) 1 d D U P U 1
C58B C 0.2430(5) 0.8385(7) 0.2221(7) 0.059(3) Uani 0.51(2) 1 d D U P U 1
H58G H 0.256121 0.844960 0.193778 0.088 Uiso 0.51(2) 1 calc R . P U 1
H58H H 0.234071 0.807874 0.218520 0.088 Uiso 0.51(2) 1 calc R . P U 1
H58I H 0.221040 0.858348 0.217810 0.088 Uiso 0.51(2) 1 calc R . P U 1
C59B C 0.2824(6) 0.8953(4) 0.2879(8) 0.059(3) Uani 0.51(2) 1 d D U P U 1
H59G H 0.294952 0.904374 0.259705 0.089 Uiso 0.51(2) 1 calc R . P U 1
H59H H 0.259224 0.912935 0.284349 0.089 Uiso 0.51(2) 1 calc R . P U 1
H59I H 0.300007 0.899944 0.324279 0.089 Uiso 0.51(2) 1 calc R . P U 1
C60B C 0.3086(4) 0.8174(6) 0.2856(8) 0.055(3) Uani 0.51(2) 1 d D U P U 1
H60G H 0.319740 0.824607 0.255419 0.083 Uiso 0.51(2) 1 calc R . P U 1
H60H H 0.327167 0.823914 0.320669 0.083 Uiso 0.51(2) 1 calc R . P U 1
H60I H 0.302033 0.785939 0.284102 0.083 Uiso 0.51(2) 1 calc R . P U 1
C61B C 0.12886(18) 0.9211(2) 0.2933(3) 0.0441(15) Uani 1 1 d . . . . .
C62B C 0.12080(19) 0.9631(2) 0.2569(3) 0.0514(17) Uani 1 1 d . . . . .
C63B C 0.0866(3) 0.9546(3) 0.2057(3) 0.093(3) Uani 1 1 d . . . . .
H63D H 0.063979 0.946094 0.217532 0.139 Uiso 1 1 calc R . . . .
H63E H 0.081063 0.981558 0.183576 0.139 Uiso 1 1 calc R . . . .
H63F H 0.093298 0.930839 0.183668 0.139 Uiso 1 1 calc R . . . .
C64B C 0.1097(3) 0.9995(2) 0.2925(4) 0.100(3) Uani 1 1 d . . . . .
H64D H 0.086786 0.990381 0.303296 0.150 Uiso 1 1 calc R . . . .
H64E H 0.130883 1.004134 0.325464 0.150 Uiso 1 1 calc R . . . .
H64F H 0.104455 1.026961 0.271514 0.150 Uiso 1 1 calc R . . . .
C65B C 0.1567(3) 0.9766(3) 0.2395(4) 0.114(4) Uani 1 1 d . . . . .
H65D H 0.163343 0.953180 0.216918 0.170 Uiso 1 1 calc R . . . .
H65E H 0.151637 1.003978 0.218237 0.170 Uiso 1 1 calc R . . . .
H65F H 0.178066 0.981151 0.272187 0.170 Uiso 1 1 calc R . . . .
C66B C 0.1293(2) 0.8828(2) 0.4326(3) 0.0433(15) Uani 1 1 d . . . . .
C67B C 0.11998(19) 0.9107(2) 0.4788(3) 0.0503(17) Uani 1 1 d . . . . .
C68B C 0.1543(2) 0.9082(3) 0.5305(3) 0.070(2) Uani 1 1 d . . . . .
H68G H 0.148726 0.925708 0.560008 0.106 Uiso 1 1 calc R . . . .
H68H H 0.158665 0.877389 0.542373 0.106 Uiso 1 1 calc R . . . .
H68I H 0.177296 0.919790 0.521960 0.106 Uiso 1 1 calc R . . . .
C69B C 0.1148(3) 0.9595(3) 0.4574(4) 0.088(3) Uani 1 1 d . . . . .
H69G H 0.093028 0.961100 0.424633 0.132 Uiso 1 1 calc R . . . .
H69H H 0.109954 0.978742 0.485949 0.132 Uiso 1 1 calc R . . . .
H69I H 0.138107 0.969204 0.448105 0.132 Uiso 1 1 calc R . . . .
C70B C 0.0823(2) 0.8946(3) 0.4920(3) 0.076(3) Uani 1 1 d . . . . .
H70G H 0.060970 0.896453 0.458847 0.113 Uiso 1 1 calc R . . . .
H70H H 0.085540 0.863960 0.504777 0.113 Uiso 1 1 calc R . . . .
H70I H 0.076976 0.913271 0.520703 0.113 Uiso 1 1 calc R . . . .
C71B C 0.0069(2) 0.8868(2) 0.3078(4) 0.0573(19) Uani 1 1 d . . . . .
C72B C -0.0270(2) 0.9181(3) 0.3095(4) 0.074(2) Uani 1 1 d . . . . .
C73B C -0.0085(3) 0.9609(3) 0.3380(4) 0.100(3) Uani 1 1 d . . . . .
H73D H 0.007588 0.953810 0.374757 0.150 Uiso 1 1 calc R . . . .
H73E H 0.007267 0.974304 0.316347 0.150 Uiso 1 1 calc R . . . .
H73F H -0.028647 0.981541 0.340980 0.150 Uiso 1 1 calc R . . . .
C74B C -0.0519(3) 0.9272(4) 0.2532(5) 0.143(5) Uani 1 1 d . . . . .
H74D H -0.063180 0.899475 0.236325 0.214 Uiso 1 1 calc R . . . .
H74E H -0.072391 0.947580 0.255512 0.214 Uiso 1 1 calc R . . . .
H74F H -0.036477 0.940343 0.230879 0.214 Uiso 1 1 calc R . . . .
C75B C -0.0509(3) 0.8964(4) 0.3450(6) 0.171(7) Uani 1 1 d . . . . .
H75D H -0.034391 0.890592 0.381794 0.256 Uiso 1 1 calc R . . . .
H75E H -0.071670 0.916359 0.347496 0.256 Uiso 1 1 calc R . . . .
H75F H -0.061803 0.868616 0.327997 0.256 Uiso 1 1 calc R . . . .
O31B O 0.08131(14) 0.82727(16) 0.22366(18) 0.0615(13) Uani 1 1 d . . . . .
S1B S 0.09903(6) 0.81895(7) 0.17552(8) 0.0603(5) Uani 1 1 d . . . . .
C76B C 0.1408(2) 0.7856(3) 0.2039(3) 0.072(2) Uani 1 1 d . . . . .
H76G H 0.153651 0.779018 0.175280 0.108 Uiso 1 1 calc R . . . .
H76H H 0.158453 0.801735 0.233822 0.108 Uiso 1 1 calc R . . . .
H76I H 0.133114 0.758041 0.218093 0.108 Uiso 1 1 calc R . . . .
C77B C 0.0695(2) 0.7768(3) 0.1350(4) 0.092(3) Uani 1 1 d . . . . .
H77G H 0.079220 0.769743 0.103330 0.138 Uiso 1 1 calc R . . . .
H77H H 0.070275 0.750270 0.157393 0.138 Uiso 1 1 calc R . . . .
H77I H 0.043102 0.787414 0.122237 0.138 Uiso 1 1 calc R . . . .
O1D O 0.2014(4) 0.3621(4) -0.1493(7) 0.258(6) Uani 1 1 d D U . . .
C1D C 0.1959(5) 0.4068(6) -0.1302(9) 0.232(7) Uani 1 1 d D U . . .
H1DA H 0.190767 0.427091 -0.161947 0.278 Uiso 1 1 calc R . . . .
H1DB H 0.220032 0.416395 -0.103929 0.278 Uiso 1 1 calc R . . . .
C2D C 0.1644(5) 0.4109(5) -0.1034(8) 0.202(6) Uani 1 1 d D U . . .
H2DA H 0.173593 0.405493 -0.063465 0.242 Uiso 1 1 calc R . . . .
H2DB H 0.152227 0.440294 -0.109905 0.242 Uiso 1 1 calc R . . . .
C3D C 0.1383(5) 0.3764(6) -0.1307(9) 0.224(8) Uani 1 1 d D U . . .
H3DA H 0.123389 0.364821 -0.106163 0.269 Uiso 1 1 calc R . . . .
H3DB H 0.120319 0.387860 -0.164506 0.269 Uiso 1 1 calc R . . . .
C4D C 0.1613(6) 0.3437(5) -0.1432(7) 0.198(7) Uani 1 1 d D U . . .
H4DA H 0.147497 0.329296 -0.177914 0.237 Uiso 1 1 calc R . . . .
H4DB H 0.166300 0.321094 -0.113900 0.237 Uiso 1 1 calc R . . . .
O2D O 0.5732(8) 0.0154(8) 0.0289(9) 0.268(13) Uani 0.69(3) 1 d D U P V -2
C5D C 0.5592(9) 0.0534(10) -0.0060(10) 0.224(13) Uani 0.69(3) 1 d D U P V -2
H5DA H 0.577987 0.060468 -0.026779 0.269 Uiso 0.69(3) 1 calc R . P V -2
H5DB H 0.534898 0.045033 -0.032864 0.269 Uiso 0.69(3) 1 calc R . P V -2
C6D C 0.5526(10) 0.0920(9) 0.0220(10) 0.248(13) Uani 0.69(3) 1 d D U P V -2
H6DA H 0.574823 0.112211 0.028401 0.298 Uiso 0.69(3) 1 calc R . P V -2
H6DB H 0.529507 0.107818 0.000397 0.298 Uiso 0.69(3) 1 calc R . P V -2
C7D C 0.5471(10) 0.0769(10) 0.0726(12) 0.247(14) Uani 0.69(3) 1 d D U P V -2
H7DA H 0.519839 0.079811 0.072267 0.296 Uiso 0.69(3) 1 calc R . P V -2
H7DB H 0.562656 0.094885 0.103226 0.296 Uiso 0.69(3) 1 calc R . P V -2
C8D C 0.5587(11) 0.0317(10) 0.0798(11) 0.253(15) Uani 0.69(3) 1 d D U P V -2
H8DA H 0.536748 0.013347 0.082969 0.303 Uiso 0.69(3) 1 calc R . P V -2
H8DB H 0.579489 0.028399 0.113984 0.303 Uiso 0.69(3) 1 calc R . P V -2
O3D O 0.476(2) 0.502(2) 0.464(2) 0.40(4) Uani 0.31(3) 1 d D U P V -1
C9D C 0.482(3) 0.541(3) 0.500(3) 0.40(4) Uani 0.31(3) 1 d D U P V -1
H9DA H 0.490856 0.531330 0.538658 0.480 Uiso 0.31(3) 1 calc R . P V -1
H9DB H 0.502090 0.559807 0.492051 0.480 Uiso 0.31(3) 1 calc R . P V -1
C10D C 0.448(3) 0.567(3) 0.493(3) 0.40(4) Uani 0.31(3) 1 d D U P V -1
H10P H 0.453664 0.597565 0.506719 0.481 Uiso 0.31(3) 1 calc R . P V -1
H10Q H 0.429904 0.553518 0.512531 0.481 Uiso 0.31(3) 1 calc R . P V -1
C11D C 0.432(3) 0.565(3) 0.435(3) 0.40(4) Uani 0.31(3) 1 d D U P V -1
H11A H 0.404618 0.572063 0.424142 0.484 Uiso 0.31(3) 1 calc R . P V -1
H11B H 0.445639 0.586920 0.416637 0.484 Uiso 0.31(3) 1 calc R . P V -1
C12D C 0.439(3) 0.521(3) 0.420(3) 0.40(4) Uani 0.31(3) 1 d D U P V -1
H12A H 0.443773 0.520523 0.383197 0.477 Uiso 0.31(3) 1 calc R . P V -1
H12B H 0.416886 0.502316 0.419514 0.477 Uiso 0.31(3) 1 calc R . P V -1
O1E O 0.0129(5) 0.0877(4) -0.1547(6) 0.265(7) Uani 1 1 d D U . . .
H1E H 0.001364 0.101854 -0.182696 0.397 Uiso 1 1 d R . . . .
O2E O -0.0135(4) 0.1361(4) -0.1141(6) 0.261(7) Uani 1 1 d D U . . .
C1E C 0.0040(4) 0.1043(5) -0.1108(6) 0.164(5) Uani 1 1 d D U . . .
C2E C 0.0267(5) 0.0842(6) -0.0577(7) 0.220(7) Uani 1 1 d D U . . .
C3E C 0.0667(5) 0.0799(10) -0.0551(8) 0.402(15) Uani 1 1 d D U . . .
H3EA H 0.069691 0.059378 -0.083664 0.603 Uiso 1 1 calc R . . . .
H3EB H 0.077106 0.108739 -0.060922 0.603 Uiso 1 1 calc R . . . .
H3EC H 0.080545 0.068447 -0.019032 0.603 Uiso 1 1 calc R . . . .
C4E C 0.0074(9) 0.0408(8) -0.0478(12) 0.479(18) Uani 1 1 d D U . . .
H4EA H -0.019611 0.046290 -0.050137 0.719 Uiso 1 1 calc R . . . .
H4EB H 0.009398 0.019117 -0.075642 0.719 Uiso 1 1 calc R . . . .
H4EC H 0.020301 0.029362 -0.011278 0.719 Uiso 1 1 calc R . . . .
C5E C 0.0243(6) 0.1147(7) -0.0148(7) 0.335(13) Uani 1 1 d D U . . .
H5EA H -0.002644 0.118664 -0.015065 0.503 Uiso 1 1 calc R . . . .
H5EB H 0.038600 0.102889 0.020837 0.503 Uiso 1 1 calc R . . . .
H5EC H 0.035161 0.143181 -0.021054 0.503 Uiso 1 1 calc R . . . .
O3E O -0.0085(3) 0.4575(3) -0.0507(4) 0.160(3) Uani 1 1 d D . . . .
H3E H -0.018865 0.474488 -0.032875 0.239 Uiso 1 1 d R . . . .
O4E O 0.0436(3) 0.4746(3) 0.0168(4) 0.147(3) Uani 1 1 d D . . . .
C6E C 0.0283(3) 0.4498(4) -0.0219(5) 0.110(4) Uani 1 1 d D . . . .
C7E C 0.0464(4) 0.4111(4) -0.0409(6) 0.133(5) Uani 1 1 d D . . . .
C8E C 0.0237(5) 0.3721(4) -0.0364(7) 0.203(8) Uani 1 1 d D . . . .
H8EA H -0.002184 0.375312 -0.060683 0.305 Uiso 1 1 calc R . . . .
H8EB H 0.035855 0.345859 -0.047133 0.305 Uiso 1 1 calc R . . . .
H8EC H 0.022365 0.368811 0.001546 0.305 Uiso 1 1 calc R . . . .
C9E C 0.0467(5) 0.4204(5) -0.1008(5) 0.198(7) Uani 1 1 d D . . . .
H9EA H 0.062093 0.446759 -0.102044 0.297 Uiso 1 1 calc R . . . .
H9EB H 0.057705 0.395113 -0.115241 0.297 Uiso 1 1 calc R . . . .
H9EC H 0.020375 0.425287 -0.123110 0.297 Uiso 1 1 calc R . . . .
C10E C 0.0858(4) 0.4070(5) -0.0045(7) 0.218(9) Uani 1 1 d D . . . .
H10M H 0.100563 0.433355 -0.007978 0.328 Uiso 1 1 calc R . . . .
H10N H 0.084642 0.403859 0.033572 0.328 Uiso 1 1 calc R . . . .
H10O H 0.098131 0.380907 -0.015106 0.328 Uiso 1 1 calc R . . . .
N1F N 0.4267(7) 0.2754(9) 0.3506(6) 0.403(14) Uani 1 1 d D U . . .
C1F C 0.4035(5) 0.2797(6) 0.3042(5) 0.189(6) Uani 1 1 d D U . . .
C2F C 0.37841(17) 0.2834(2) 0.2461(3) 0.0446(15) Uani 1 1 d D U . . .
H2FA H 0.393744 0.294007 0.222103 0.067 Uiso 1 1 calc GR . . . .
H2FB H 0.357497 0.304133 0.245043 0.067 Uiso 1 1 calc GR . . . .
H2FC H 0.367728 0.254341 0.233444 0.067 Uiso 1 1 calc GR . . . .
N2F N 0.1314(3) 0.7596(4) 0.0528(4) 0.153(4) Uani 1 1 d D U . . .
C3F C 0.1411(2) 0.7577(3) 0.0127(4) 0.079(2) Uani 1 1 d D U . . .
C4F C 0.1535(2) 0.7538(2) -0.0380(3) 0.0593(18) Uani 1 1 d D U . . .
H4FA H 0.135078 0.768854 -0.068011 0.089 Uiso 1 1 calc GR . . . .
H4FB H 0.154976 0.722588 -0.047268 0.089 Uiso 1 1 calc GR . . . .
H4FC H 0.178825 0.767410 -0.032443 0.089 Uiso 1 1 calc GR . . . .
N3F N 0.2327(5) 0.7198(6) 0.2641(7) 0.278(9) Uani 1 1 d D U . . .
C5F C 0.2116(4) 0.7216(5) 0.2954(6) 0.143(5) Uani 1 1 d D U . . .
C6F C 0.18533(17) 0.7267(2) 0.3330(3) 0.0514(17) Uani 1 1 d D U . . .
H6FA H 0.159722 0.715734 0.314262 0.077 Uiso 1 1 calc GR . . . .
H6FB H 0.183716 0.757884 0.342225 0.077 Uiso 1 1 calc GR . . . .
H6FC H 0.195626 0.709691 0.366644 0.077 Uiso 1 1 calc GR . . . .
N4F N 0.3247(3) 0.2370(4) -0.0062(4) 0.160(5) Uani 1 1 d D U . . .
C7F C 0.3312(3) 0.2497(3) 0.0395(4) 0.091(3) Uani 1 1 d D U . . .
C8F C 0.3408(2) 0.2655(2) 0.0966(3) 0.0566(18) Uani 1 1 d D U . . .
H8FA H 0.322349 0.288101 0.100298 0.085 Uiso 1 1 calc GR . . . .
H8FB H 0.366676 0.278152 0.106323 0.085 Uiso 1 1 calc GR . . . .
H8FC H 0.339875 0.240784 0.121146 0.085 Uiso 1 1 calc GR . . . .
C2A C 0.1628(2) 0.2880(3) 0.2383(4) 0.103(3) Uani 0.405(18) 1 d D U P A 2
C3A C 0.1422(7) 0.2426(5) 0.2395(15) 0.108(4) Uani 0.405(18) 1 d D U P A 2
H3AA H 0.140731 0.226529 0.205447 0.162 Uiso 0.405(18) 1 calc R . P A 2
H3AB H 0.156797 0.225190 0.270805 0.162 Uiso 0.405(18) 1 calc R . P A 2
H3AC H 0.116306 0.247783 0.243197 0.162 Uiso 0.405(18) 1 calc R . P A 2
C4A C 0.1373(6) 0.3104(9) 0.1846(8) 0.110(4) Uani 0.405(18) 1 d D U P A 2
H4AA H 0.134761 0.290420 0.153425 0.166 Uiso 0.405(18) 1 calc R . P A 2
H4AB H 0.111835 0.316833 0.189372 0.166 Uiso 0.405(18) 1 calc R . P A 2
H4AC H 0.149369 0.337962 0.177663 0.166 Uiso 0.405(18) 1 calc R . P A 2
C5A C 0.1677(8) 0.3178(8) 0.2883(9) 0.109(4) Uani 0.405(18) 1 d D U P A 2
H5AA H 0.143264 0.320192 0.297750 0.163 Uiso 0.405(18) 1 calc R . P A 2
H5AB H 0.187060 0.305103 0.319323 0.163 Uiso 0.405(18) 1 calc R . P A 2
H5AC H 0.176027 0.347126 0.280001 0.163 Uiso 0.405(18) 1 calc R . P A 2
C7A C 0.1977(3) 0.2888(3) 0.0320(4) 0.100(2) Uani 0.383(7) 1 d D U P B 2
C8A C 0.1582(5) 0.3033(9) 0.0356(9) 0.106(3) Uani 0.383(7) 1 d D U P B 2
H8AA H 0.141094 0.306395 -0.001435 0.158 Uiso 0.383(7) 1 calc R . P B 2
H8AB H 0.147751 0.281248 0.055955 0.158 Uiso 0.383(7) 1 calc R . P B 2
H8AC H 0.160274 0.331762 0.054641 0.158 Uiso 0.383(7) 1 calc R . P B 2
C9A C 0.2172(7) 0.3261(7) 0.0052(10) 0.109(3) Uani 0.383(7) 1 d D U P B 2
H9AA H 0.242497 0.316123 0.003242 0.164 Uiso 0.383(7) 1 calc R . P B 2
H9AB H 0.201169 0.332366 -0.031816 0.164 Uiso 0.383(7) 1 calc R . P B 2
H9AC H 0.219867 0.352841 0.027609 0.164 Uiso 0.383(7) 1 calc R . P B 2
C10A C 0.1969(7) 0.2469(6) -0.0048(9) 0.106(3) Uani 0.383(7) 1 d D U P B 2
H10D H 0.223108 0.239306 -0.005365 0.159 Uiso 0.383(7) 1 calc R . P B 2
H10E H 0.185598 0.222108 0.010275 0.159 Uiso 0.383(7) 1 calc R . P B 2
H10F H 0.181531 0.253060 -0.042204 0.159 Uiso 0.383(7) 1 calc R . P B 2
C12A C 0.2145(2) 0.4614(2) 0.1436(4) 0.084(2) Uani 0.701(10) 1 d D U P C 2
C13A C 0.2010(4) 0.4650(4) 0.0784(4) 0.092(3) Uani 0.701(10) 1 d D U P C 2
H13D H 0.190412 0.436653 0.062872 0.139 Uiso 0.701(10) 1 calc R . P C 2
H13E H 0.181235 0.487880 0.067807 0.139 Uiso 0.701(10) 1 calc R . P C 2
H13F H 0.222895 0.472789 0.064469 0.139 Uiso 0.701(10) 1 calc R . P C 2
C14A C 0.2308(4) 0.5051(4) 0.1675(7) 0.099(3) Uani 0.701(10) 1 d D U P C 2
H14D H 0.210543 0.527469 0.159026 0.148 Uiso 0.701(10) 1 calc R . P C 2
H14E H 0.240765 0.502263 0.207313 0.148 Uiso 0.701(10) 1 calc R . P C 2
H14F H 0.251525 0.513813 0.151515 0.148 Uiso 0.701(10) 1 calc R . P C 2
C15A C 0.1785(3) 0.4448(4) 0.1606(6) 0.086(3) Uani 0.701(10) 1 d D U P C 2
H15D H 0.170314 0.416339 0.143033 0.130 Uiso 0.701(10) 1 calc R . P C 2
H15E H 0.184942 0.441339 0.200544 0.130 Uiso 0.701(10) 1 calc R . P C 2
H15F H 0.157762 0.466308 0.148938 0.130 Uiso 0.701(10) 1 calc R . P C 2
C17A C 0.3326(3) 0.4021(3) 0.3394(3) 0.0824(19) Uani 0.455(7) 1 d D U P D 2
C18A C 0.2948(4) 0.4164(7) 0.3537(7) 0.090(3) Uani 0.455(7) 1 d D U P D 2
H18D H 0.282287 0.439819 0.328564 0.134 Uiso 0.455(7) 1 calc R . P D 2
H18E H 0.277524 0.390985 0.349815 0.134 Uiso 0.455(7) 1 calc R . P D 2
H18F H 0.300919 0.427244 0.391477 0.134 Uiso 0.455(7) 1 calc R . P D 2
C19A C 0.3587(6) 0.4437(5) 0.3465(7) 0.092(3) Uani 0.455(7) 1 d D U P D 2
H19D H 0.345463 0.467027 0.321865 0.138 Uiso 0.455(7) 1 calc R . P D 2
H19E H 0.364368 0.453997 0.384556 0.138 Uiso 0.455(7) 1 calc R . P D 2
H19F H 0.382646 0.436176 0.337603 0.138 Uiso 0.455(7) 1 calc R . P D 2
C20A C 0.3532(6) 0.3651(5) 0.3782(7) 0.090(3) Uani 0.455(7) 1 d D U P D 2
H20D H 0.361595 0.376397 0.415756 0.135 Uiso 0.455(7) 1 calc R . P D 2
H20E H 0.335517 0.340340 0.376828 0.135 Uiso 0.455(7) 1 calc R . P D 2
H20F H 0.375476 0.354977 0.366513 0.135 Uiso 0.455(7) 1 calc R . P D 2
C32A C 0.5022(2) 0.3658(2) 0.3321(3) 0.0764(18) Uani 0.396(9) 1 d D U P E 2
C33A C 0.5461(4) 0.3630(7) 0.3391(9) 0.086(3) Uani 0.396(9) 1 d D U P E 2
H33D H 0.559710 0.368043 0.377680 0.129 Uiso 0.396(9) 1 calc R . P E 2
H33E H 0.552606 0.333766 0.327879 0.129 Uiso 0.396(9) 1 calc R . P E 2
H33F H 0.553644 0.385573 0.316291 0.129 Uiso 0.396(9) 1 calc R . P E 2
C34A C 0.4905(7) 0.3244(5) 0.3602(8) 0.086(3) Uani 0.396(9) 1 d D U P E 2
H34D H 0.502643 0.325637 0.399749 0.128 Uiso 0.396(9) 1 calc R . P E 2
H34E H 0.462556 0.323906 0.353804 0.128 Uiso 0.396(9) 1 calc R . P E 2
H34F H 0.498785 0.297747 0.344840 0.128 Uiso 0.396(9) 1 calc R . P E 2
C35A C 0.4918(6) 0.4100(5) 0.3546(9) 0.081(3) Uani 0.396(9) 1 d D U P E 2
H35D H 0.506315 0.413207 0.393119 0.121 Uiso 0.396(9) 1 calc R . P E 2
H35E H 0.498171 0.434366 0.333161 0.121 Uiso 0.396(9) 1 calc R . P E 2
H35F H 0.464301 0.410596 0.351939 0.121 Uiso 0.396(9) 1 calc R . P E 2
C37A C 0.5265(2) 0.4133(3) 0.1141(4) 0.095(2) Uani 0.352(10) 1 d D U P F 2
C38A C 0.5614(6) 0.4191(9) 0.1654(8) 0.103(4) Uani 0.352(10) 1 d D U P F 2
H38D H 0.553337 0.435941 0.193536 0.155 Uiso 0.352(10) 1 calc R . P F 2
H38E H 0.570695 0.390063 0.180066 0.155 Uiso 0.352(10) 1 calc R . P F 2
H38F H 0.581888 0.434991 0.154964 0.155 Uiso 0.352(10) 1 calc R . P F 2
C39A C 0.5403(8) 0.3868(7) 0.0710(11) 0.098(3) Uani 0.352(10) 1 d D U P F 2
H39D H 0.551364 0.358766 0.087108 0.147 Uiso 0.352(10) 1 calc R . P F 2
H39E H 0.518495 0.380884 0.039310 0.147 Uiso 0.352(10) 1 calc R . P F 2
H39F H 0.559695 0.403767 0.059306 0.147 Uiso 0.352(10) 1 calc R . P F 2
C40A C 0.5086(7) 0.4582(6) 0.0909(12) 0.100(3) Uani 0.352(10) 1 d D U P F 2
H40D H 0.500227 0.474043 0.119427 0.150 Uiso 0.352(10) 1 calc R . P F 2
H40E H 0.527734 0.475833 0.079374 0.150 Uiso 0.352(10) 1 calc R . P F 2
H40F H 0.486533 0.452951 0.059378 0.150 Uiso 0.352(10) 1 calc R . P F 2
C42A C 0.5742(2) 0.2124(3) 0.2258(4) 0.083(2) Uani 0.434(8) 1 d D U P G 2
C43A C 0.5897(5) 0.2473(6) 0.2758(7) 0.097(3) Uani 0.434(8) 1 d D U P G 2
H43D H 0.582552 0.277294 0.262649 0.146 Uiso 0.434(8) 1 calc R . P G 2
H43E H 0.578307 0.240382 0.305854 0.146 Uiso 0.434(8) 1 calc R . P G 2
H43F H 0.617704 0.245192 0.289068 0.146 Uiso 0.434(8) 1 calc R . P G 2
C44A C 0.5857(5) 0.1675(5) 0.2476(10) 0.085(3) Uani 0.434(8) 1 d D U P G 2
H44D H 0.613753 0.165216 0.258085 0.128 Uiso 0.434(8) 1 calc R . P G 2
H44E H 0.576157 0.162143 0.279741 0.128 Uiso 0.434(8) 1 calc R . P G 2
H44F H 0.574920 0.145571 0.219239 0.128 Uiso 0.434(8) 1 calc R . P G 2
C45A C 0.5949(5) 0.2308(7) 0.1829(8) 0.089(3) Uani 0.434(8) 1 d D U P G 2
H45D H 0.585239 0.260426 0.171314 0.134 Uiso 0.434(8) 1 calc R . P G 2
H45E H 0.622579 0.232172 0.199747 0.134 Uiso 0.434(8) 1 calc R . P G 2
H45F H 0.589717 0.211251 0.150904 0.134 Uiso 0.434(8) 1 calc R . P G 2
C47A C 0.4519(2) 0.2192(3) 0.0212(3) 0.0703(16) Uani 0.291(7) 1 d D U P H 2
C48A C 0.4723(7) 0.2589(7) -0.0006(10) 0.076(3) Uani 0.291(7) 1 d D U P H 2
H48D H 0.458454 0.286346 0.001306 0.114 Uiso 0.291(7) 1 calc R . P H 2
H48E H 0.498773 0.261635 0.022171 0.114 Uiso 0.291(7) 1 calc R . P H 2
H48F H 0.472431 0.253229 -0.038673 0.114 Uiso 0.291(7) 1 calc R . P H 2
C49A C 0.4097(4) 0.2223(10) -0.0111(10) 0.078(3) Uani 0.291(7) 1 d D U P H 2
H49D H 0.400150 0.252049 -0.007460 0.117 Uiso 0.291(7) 1 calc R . P H 2
H49E H 0.407350 0.216073 -0.049911 0.117 Uiso 0.291(7) 1 calc R . P H 2
H49F H 0.394751 0.200735 0.003249 0.117 Uiso 0.291(7) 1 calc R . P H 2
C50A C 0.4714(8) 0.1749(6) 0.0199(11) 0.079(3) Uani 0.291(7) 1 d D U P H 2
H50D H 0.498141 0.176721 0.041876 0.118 Uiso 0.291(7) 1 calc R . P H 2
H50E H 0.458057 0.152119 0.035141 0.118 Uiso 0.291(7) 1 calc R . P H 2
H50F H 0.470656 0.167458 -0.018019 0.118 Uiso 0.291(7) 1 calc R . P H 2
C57A C 0.4437(2) 0.0469(2) 0.1719(3) 0.0666(16) Uani 0.281(7) 1 d D U P I 2
C58A C 0.4119(5) 0.0168(8) 0.1423(11) 0.073(3) Uani 0.281(7) 1 d D U P I 2
H58D H 0.422537 -0.012110 0.137099 0.110 Uiso 0.281(7) 1 calc R . P I 2
H58E H 0.393357 0.013292 0.164079 0.110 Uiso 0.281(7) 1 calc R . P I 2
H58F H 0.398997 0.029445 0.106521 0.110 Uiso 0.281(7) 1 calc R . P I 2
C59A C 0.4650(7) 0.0273(8) 0.2307(7) 0.073(3) Uani 0.281(7) 1 d D U P I 2
H59D H 0.485581 0.047419 0.249269 0.109 Uiso 0.281(7) 1 calc R . P I 2
H59E H 0.446638 0.024117 0.252690 0.109 Uiso 0.281(7) 1 calc R . P I 2
H59F H 0.475898 -0.001545 0.226110 0.109 Uiso 0.281(7) 1 calc R . P I 2
C60A C 0.4780(6) 0.0489(8) 0.1440(11) 0.071(3) Uani 0.281(7) 1 d D U P I 2
H60D H 0.497875 0.068951 0.164841 0.106 Uiso 0.281(7) 1 calc R . P I 2
H60E H 0.488915 0.019352 0.143684 0.106 Uiso 0.281(7) 1 calc R . P I 2
H60F H 0.468576 0.059675 0.106282 0.106 Uiso 0.281(7) 1 calc R . P I 2
C67A C 0.29145(19) 0.0532(2) 0.2612(3) 0.0569(15) Uani 0.449(10) 1 d D U P J 2
C68A C 0.2930(6) 0.0699(5) 0.3205(5) 0.065(3) Uani 0.449(10) 1 d D U P J 2
H68D H 0.319087 0.079471 0.338924 0.097 Uiso 0.449(10) 1 calc R . P J 2
H68E H 0.275292 0.094720 0.318129 0.097 Uiso 0.449(10) 1 calc R . P J 2
H68F H 0.285514 0.045897 0.341479 0.097 Uiso 0.449(10) 1 calc R . P J 2
C69A C 0.2512(4) 0.0378(6) 0.2306(7) 0.065(3) Uani 0.449(10) 1 d D U P J 2
H69D H 0.244346 0.011698 0.248831 0.097 Uiso 0.449(10) 1 calc R . P J 2
H69E H 0.232732 0.061442 0.230618 0.097 Uiso 0.449(10) 1 calc R . P J 2
H69F H 0.250593 0.030339 0.192673 0.097 Uiso 0.449(10) 1 calc R . P J 2
C70A C 0.3215(4) 0.0157(5) 0.2637(9) 0.065(3) Uani 0.449(10) 1 d D U P J 2
H70D H 0.347026 0.026346 0.283432 0.097 Uiso 0.449(10) 1 calc R . P J 2
H70E H 0.314793 -0.009891 0.282840 0.097 Uiso 0.449(10) 1 calc R . P J 2
H70F H 0.321591 0.007221 0.226341 0.097 Uiso 0.449(10) 1 calc R . P J 2
C7C C 0.0117(2) 0.7442(2) 0.4251(3) 0.0729(17) Uani 0.251(7) 1 d D U P L 2
C8C C -0.0197(7) 0.7822(8) 0.4057(12) 0.079(3) Uani 0.251(7) 1 d D U P L 2
H8CA H -0.033397 0.777573 0.367108 0.118 Uiso 0.251(7) 1 calc R . P L 2
H8CB H -0.037903 0.781231 0.428181 0.118 Uiso 0.251(7) 1 calc R . P L 2
H8CC H -0.006959 0.810980 0.409880 0.118 Uiso 0.251(7) 1 calc R . P L 2
C9C C -0.0143(8) 0.7022(7) 0.4165(13) 0.080(3) Uani 0.251(7) 1 d D U P L 2
H9CA H -0.027410 0.698966 0.377497 0.119 Uiso 0.251(7) 1 calc R . P L 2
H9CB H 0.001571 0.676136 0.429235 0.119 Uiso 0.251(7) 1 calc R . P L 2
H9CC H -0.033347 0.705204 0.437503 0.119 Uiso 0.251(7) 1 calc R . P L 2
C10C C 0.0330(8) 0.7514(10) 0.4852(7) 0.079(3) Uani 0.251(7) 1 d D U P L 2
H10J H 0.014949 0.749519 0.507850 0.119 Uiso 0.251(7) 1 calc R . P L 2
H10K H 0.052784 0.728651 0.496790 0.119 Uiso 0.251(7) 1 calc R . P L 2
H10L H 0.045107 0.780562 0.489609 0.119 Uiso 0.251(7) 1 calc R . P L 2
C12C C 0.0033(2) 0.5755(3) 0.3151(4) 0.0812(19) Uani 0.359(7) 1 d D U P M 2
C13C C -0.0273(5) 0.6010(7) 0.3342(11) 0.089(3) Uani 0.359(7) 1 d D U P M 2
H13J H -0.050231 0.582563 0.329393 0.133 Uiso 0.359(7) 1 calc R . P M 2
H13K H -0.017387 0.608755 0.372964 0.133 Uiso 0.359(7) 1 calc R . P M 2
H13L H -0.033983 0.627933 0.312325 0.133 Uiso 0.359(7) 1 calc R . P M 2
C14C C 0.0137(6) 0.5316(6) 0.3486(10) 0.090(3) Uani 0.359(7) 1 d D U P M 2
H14J H 0.033340 0.515657 0.335944 0.135 Uiso 0.359(7) 1 calc R . P M 2
H14K H 0.023645 0.538496 0.387673 0.135 Uiso 0.359(7) 1 calc R . P M 2
H14L H -0.009195 0.513141 0.343114 0.135 Uiso 0.359(7) 1 calc R . P M 2
C15C C -0.0090(6) 0.5640(8) 0.2523(6) 0.088(3) Uani 0.359(7) 1 d D U P M 2
H15J H 0.011752 0.547811 0.242749 0.132 Uiso 0.359(7) 1 calc R . P M 2
H15K H -0.032144 0.545827 0.244095 0.132 Uiso 0.359(7) 1 calc R . P M 2
H15L H -0.014106 0.591363 0.230905 0.132 Uiso 0.359(7) 1 calc R . P M 2
C17C C 0.1197(2) 0.6194(2) 0.1961(3) 0.0774(18) Uani 0.341(8) 1 d D U P N 2
C18C C 0.0779(4) 0.6059(8) 0.1609(9) 0.085(3) Uani 0.341(8) 1 d D U P N 2
H18J H 0.060886 0.631578 0.156588 0.128 Uiso 0.341(8) 1 calc R . P N 2
H18K H 0.079069 0.595609 0.124632 0.128 Uiso 0.341(8) 1 calc R . P N 2
H18L H 0.067971 0.582279 0.179649 0.128 Uiso 0.341(8) 1 calc R . P N 2
C19C C 0.1448(7) 0.5784(6) 0.2014(9) 0.083(3) Uani 0.341(8) 1 d D U P N 2
H19J H 0.148419 0.570826 0.165419 0.125 Uiso 0.341(8) 1 calc R . P N 2
H19K H 0.169784 0.584191 0.227206 0.125 Uiso 0.341(8) 1 calc R . P N 2
H19L H 0.132358 0.553748 0.214881 0.125 Uiso 0.341(8) 1 calc R . P N 2
C20C C 0.1346(7) 0.6571(6) 0.1656(10) 0.081(3) Uani 0.341(8) 1 d D U P N 2
H20J H 0.117968 0.682946 0.162894 0.121 Uiso 0.341(8) 1 calc R . P N 2
H20K H 0.160807 0.664989 0.185972 0.121 Uiso 0.341(8) 1 calc R . P N 2
H20L H 0.134523 0.647173 0.128707 0.121 Uiso 0.341(8) 1 calc R . P N 2
C22C C 0.1762(2) 0.4818(2) 0.3828(4) 0.0745(18) Uani 0.315(8) 1 d D U P O 2
C23C C 0.1411(5) 0.4569(7) 0.3913(12) 0.081(3) Uani 0.315(8) 1 d D U P O 2
H23G H 0.117793 0.473614 0.374229 0.121 Uiso 0.315(8) 1 calc R . P O 2
H23H H 0.139608 0.427708 0.374308 0.121 Uiso 0.315(8) 1 calc R . P O 2
H23I H 0.143622 0.453717 0.430600 0.121 Uiso 0.315(8) 1 calc R . P O 2
C24C C 0.2140(5) 0.4582(8) 0.4081(11) 0.080(3) Uani 0.315(8) 1 d D U P O 2
H24G H 0.235149 0.475430 0.401449 0.121 Uiso 0.315(8) 1 calc R . P O 2
H24H H 0.217500 0.454949 0.447675 0.121 Uiso 0.315(8) 1 calc R . P O 2
H24I H 0.213487 0.428939 0.391383 0.121 Uiso 0.315(8) 1 calc R . P O 2
C25C C 0.1704(8) 0.4806(7) 0.3174(6) 0.079(3) Uani 0.315(8) 1 d D U P O 2
H25G H 0.146401 0.495466 0.298983 0.118 Uiso 0.315(8) 1 calc R . P O 2
H25H H 0.191891 0.495789 0.308458 0.118 Uiso 0.315(8) 1 calc R . P O 2
H25I H 0.169494 0.449933 0.304974 0.118 Uiso 0.315(8) 1 calc R . P O 2
C32C C 0.3206(2) 0.5826(3) 0.5781(4) 0.097(2) Uani 0.408(10) 1 d D U P P 2
C33C C 0.3336(7) 0.6111(7) 0.6319(7) 0.102(4) Uani 0.408(10) 1 d D U P P 2
H33J H 0.344655 0.638929 0.623599 0.154 Uiso 0.408(10) 1 calc R . P P 2
H33K H 0.311473 0.617231 0.645982 0.154 Uiso 0.408(10) 1 calc R . P P 2
H33L H 0.352942 0.594799 0.659518 0.154 Uiso 0.408(10) 1 calc R . P P 2
C34C C 0.3031(6) 0.5385(6) 0.5884(11) 0.104(3) Uani 0.408(10) 1 d D U P P 2
H34J H 0.321436 0.522465 0.617527 0.156 Uiso 0.408(10) 1 calc R . P P 2
H34K H 0.279582 0.543950 0.599547 0.156 Uiso 0.408(10) 1 calc R . P P 2
H34L H 0.297071 0.520941 0.554668 0.156 Uiso 0.408(10) 1 calc R . P P 2
C35C C 0.3583(5) 0.5729(8) 0.5601(9) 0.103(3) Uani 0.408(10) 1 d D U P P 2
H35J H 0.369873 0.600790 0.553344 0.154 Uiso 0.408(10) 1 calc R . P P 2
H35K H 0.376379 0.556640 0.589302 0.154 Uiso 0.408(10) 1 calc R . P P 2
H35L H 0.351924 0.555184 0.526484 0.154 Uiso 0.408(10) 1 calc R . P P 2
C37C C 0.2996(2) 0.6220(3) 0.3405(4) 0.095(2) Uani 0.557(13) 1 d D U P Q 2
C38C C 0.3240(5) 0.5804(6) 0.3689(7) 0.101(3) Uani 0.557(13) 1 d D U P Q 2
H38J H 0.306704 0.557839 0.376519 0.152 Uiso 0.557(13) 1 calc R . P Q 2
H38K H 0.338178 0.568198 0.344254 0.152 Uiso 0.557(13) 1 calc R . P Q 2
H38L H 0.342043 0.589584 0.403311 0.152 Uiso 0.557(13) 1 calc R . P Q 2
C39C C 0.3262(5) 0.6571(5) 0.3285(9) 0.100(3) Uani 0.557(13) 1 d D U P Q 2
H39J H 0.344584 0.665999 0.362821 0.149 Uiso 0.557(13) 1 calc R . P Q 2
H39K H 0.340067 0.645177 0.303308 0.149 Uiso 0.557(13) 1 calc R . P Q 2
H39L H 0.311144 0.682770 0.311723 0.149 Uiso 0.557(13) 1 calc R . P Q 2
C40C C 0.2694(5) 0.6058(7) 0.2884(7) 0.100(3) Uani 0.557(13) 1 d D U P Q 2
H40J H 0.253086 0.583303 0.298532 0.150 Uiso 0.557(13) 1 calc R . P Q 2
H40K H 0.253502 0.630752 0.271003 0.150 Uiso 0.557(13) 1 calc R . P Q 2
H40L H 0.282424 0.593159 0.262588 0.150 Uiso 0.557(13) 1 calc R . P Q 2
C42C C 0.3871(2) 0.7777(3) 0.5058(4) 0.095(2) Uani 0.361(8) 1 d D U P R 2
C43C C 0.4009(6) 0.8141(8) 0.4748(11) 0.100(3) Uani 0.361(8) 1 d D U P R 2
H43J H 0.428770 0.816889 0.488326 0.149 Uiso 0.361(8) 1 calc R . P R 2
H43K H 0.393968 0.806966 0.435606 0.149 Uiso 0.361(8) 1 calc R . P R 2
H43L H 0.388790 0.841986 0.480406 0.149 Uiso 0.361(8) 1 calc R . P R 2
C44C C 0.3964(6) 0.7872(9) 0.5687(6) 0.103(3) Uani 0.361(8) 1 d D U P R 2
H44J H 0.387007 0.762862 0.587040 0.155 Uiso 0.361(8) 1 calc R . P R 2
H44K H 0.424178 0.790147 0.583862 0.155 Uiso 0.361(8) 1 calc R . P R 2
H44L H 0.383851 0.814698 0.574771 0.155 Uiso 0.361(8) 1 calc R . P R 2
C45C C 0.4086(6) 0.7324(5) 0.5025(12) 0.101(3) Uani 0.361(8) 1 d D U P R 2
H45J H 0.398985 0.709664 0.522913 0.151 Uiso 0.361(8) 1 calc R . P R 2
H45K H 0.403736 0.723438 0.464020 0.151 Uiso 0.361(8) 1 calc R . P R 2
H45L H 0.436152 0.736327 0.518384 0.151 Uiso 0.361(8) 1 calc R . P R 2
C47C C 0.2608(2) 0.7803(3) 0.6144(3) 0.0790(19) Uani 0.433(9) 1 d D U P S 2
C48C C 0.2219(4) 0.7679(8) 0.6225(8) 0.085(3) Uani 0.433(9) 1 d D U P S 2
H48J H 0.221343 0.775072 0.660019 0.128 Uiso 0.433(9) 1 calc R . P S 2
H48K H 0.201746 0.784346 0.596439 0.128 Uiso 0.433(9) 1 calc R . P S 2
H48L H 0.217594 0.736156 0.616175 0.128 Uiso 0.433(9) 1 calc R . P S 2
C49C C 0.2657(6) 0.8321(4) 0.6258(7) 0.089(3) Uani 0.433(9) 1 d D U P S 2
H49J H 0.290396 0.841754 0.621149 0.133 Uiso 0.433(9) 1 calc R . P S 2
H49K H 0.244945 0.847902 0.599926 0.133 Uiso 0.433(9) 1 calc R . P S 2
H49L H 0.264590 0.838278 0.663407 0.133 Uiso 0.433(9) 1 calc R . P S 2
C50C C 0.2953(5) 0.7578(7) 0.6565(7) 0.085(3) Uani 0.433(9) 1 d D U P S 2
H50J H 0.319370 0.767124 0.649045 0.127 Uiso 0.433(9) 1 calc R . P S 2
H50K H 0.295400 0.766477 0.693804 0.127 Uiso 0.433(9) 1 calc R . P S 2
H50L H 0.292871 0.725661 0.652890 0.127 Uiso 0.433(9) 1 calc R . P S 2
C52C C 0.2715(2) 0.9541(2) 0.4613(3) 0.0756(18) Uani 0.288(7) 1 d D U P T 2
C53C C 0.2666(9) 0.9591(9) 0.5197(7) 0.079(3) Uani 0.288(7) 1 d D U P T 2
H53G H 0.278296 0.933693 0.542020 0.119 Uiso 0.288(7) 1 calc R . P T 2
H53H H 0.279228 0.986217 0.536330 0.119 Uiso 0.288(7) 1 calc R . P T 2
H53I H 0.239305 0.960392 0.517992 0.119 Uiso 0.288(7) 1 calc R . P T 2
C54C C 0.3163(4) 0.9500(8) 0.4678(12) 0.081(3) Uani 0.288(7) 1 d D U P T 2
H54G H 0.326890 0.926338 0.493893 0.122 Uiso 0.288(7) 1 calc R . P T 2
H54H H 0.320685 0.943094 0.432156 0.122 Uiso 0.288(7) 1 calc R . P T 2
H54I H 0.328855 0.977906 0.481462 0.122 Uiso 0.288(7) 1 calc R . P T 2
C55C C 0.2549(8) 0.9910(7) 0.4206(9) 0.085(3) Uani 0.288(7) 1 d D U P T 2
H55G H 0.259628 0.984400 0.385063 0.127 Uiso 0.288(7) 1 calc R . P T 2
H55H H 0.227219 0.993238 0.416153 0.127 Uiso 0.288(7) 1 calc R . P T 2
H55I H 0.267142 1.019063 0.434491 0.127 Uiso 0.288(7) 1 calc R . P T 2
C57C C 0.2744(5) 0.8474(5) 0.2829(9) 0.052(2) Uani 0.49(2) 1 d D U P U 2
C58C C 0.2457(5) 0.8601(7) 0.2275(7) 0.058(3) Uani 0.49(2) 1 d D U P U 2
H58J H 0.228893 0.834982 0.213475 0.087 Uiso 0.49(2) 1 calc R . P U 2
H58K H 0.230143 0.885267 0.233079 0.087 Uiso 0.49(2) 1 calc R . P U 2
H58L H 0.259868 0.868126 0.200876 0.087 Uiso 0.49(2) 1 calc R . P U 2
C59C C 0.3012(6) 0.8872(6) 0.3055(7) 0.059(3) Uani 0.49(2) 1 d D U P U 2
H59J H 0.319244 0.879009 0.340452 0.088 Uiso 0.49(2) 1 calc R . P U 2
H59K H 0.315527 0.895281 0.279080 0.088 Uiso 0.49(2) 1 calc R . P U 2
H59L H 0.285802 0.912422 0.311282 0.088 Uiso 0.49(2) 1 calc R . P U 2
C60C C 0.2992(5) 0.8058(6) 0.2800(9) 0.059(3) Uani 0.49(2) 1 d D U P U 2
H60J H 0.316423 0.799957 0.316355 0.089 Uiso 0.49(2) 1 calc R . P U 2
H60K H 0.282346 0.780326 0.268162 0.089 Uiso 0.49(2) 1 calc R . P U 2
H60L H 0.314268 0.811029 0.253758 0.089 Uiso 0.49(2) 1 calc R . P U 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 1.917(3) . ?
Cr1 F2 1.929(3) . ?
Cr1 O2 1.939(4) . ?
Cr1 O4 1.952(5) . ?
Cr1 O5 1.983(4) . ?
Cr1 O7 1.979(4) . ?
Cr2 F2 1.907(3) . ?
Cr2 F3 1.919(3) . ?
Cr2 O6 1.945(4) . ?
Cr2 O8 1.961(4) . ?
Cr2 O9 1.957(4) . ?
Cr2 O11 1.958(4) . ?
Cr3 F3 1.901(3) . ?
Cr3 F4 1.921(3) . ?
Cr3 O10 1.951(4) . ?
Cr3 O12 1.957(4) . ?
Cr3 O13 1.951(4) . ?
Cr3 O15 1.952(4) . ?
Cr4 F4 1.904(3) . ?
Cr4 F5 1.919(3) . ?
Cr4 O14 1.955(5) . ?
Cr4 O16 1.950(4) . ?
Cr4 O17 1.944(4) . ?
Cr4 O19 1.958(5) . ?
Cr5 F5 1.916(3) . ?
Cr5 F6 1.909(3) . ?
Cr5 O18 1.952(4) . ?
Cr5 O20 1.943(4) . ?
Cr5 O21 1.956(4) . ?
Cr5 O23 1.953(4) . ?
Cr6 F6 1.933(3) . ?
Cr6 F7 1.913(3) . ?
Cr6 O22 1.976(4) . ?
Cr6 O24 1.975(4) . ?
Cr6 O25 1.951(4) . ?
Cr6 O27 1.946(4) . ?
Th1 F1 2.396(3) . ?
Th1 F7 2.416(3) . ?
Th1 O1 2.444(5) . ?
Th1 O3 2.416(4) . ?
Th1 O26 2.402(4) . ?
Th1 O28 2.439(4) . ?
Th1 O29 2.386(4) . ?
Th1 O30 2.543(4) . ?
Th1 C71 2.875(7) . ?
Th1 O31 2.461(5) . ?
O1 C1 1.242(9) . ?
O2 C1 1.267(8) . ?
O3 C6 1.249(7) . ?
O4 C6 1.258(8) . ?
O5 C11 1.256(7) . ?
O6 C11 1.269(7) . ?
O7 C16 1.264(7) . ?
O8 C16 1.268(7) . ?
O9 C21 1.251(7) . ?
O10 C21 1.262(7) . ?
O11 C26 1.255(7) . ?
O12 C26 1.259(7) . ?
O13 C31 1.260(7) . ?
O14 C31 1.254(7) . ?
O15 C36 1.261(7) . ?
O16 C36 1.255(7) . ?
O17 C41 1.252(7) . ?
O18 C41 1.247(7) . ?
O19 C46 1.249(7) . ?
O20 C46 1.246(7) . ?
O21 C51 1.259(6) . ?
O22 C51 1.261(6) . ?
O23 C56 1.254(7) . ?
O24 C56 1.257(7) . ?
O25 C61 1.260(7) . ?
O26 C61 1.250(7) . ?
O27 C66 1.269(7) . ?
O28 C66 1.250(7) . ?
O29 S1 1.517(5) . ?
O29 S1A 1.579(15) . ?
O30 C71 1.255(10) . ?
C1 C2 1.535(9) . ?
C1 C2A 1.535(9) . ?
C2 C3 1.539(11) . ?
C2 C4 1.484(11) . ?
C2 C5 1.552(11) . ?
C6 C7 1.526(10) . ?
C6 C7A 1.526(10) . ?
C7 C8 1.515(10) . ?
C7 C9 1.497(11) . ?
C7 C10 1.548(11) . ?
C11 C12 1.520(9) . ?
C11 C12A 1.520(9) . ?
C12 C13 1.504(13) . ?
C12 C14 1.547(13) . ?
C12 C15 1.543(12) . ?
C16 C17 1.516(10) . ?
C16 C17A 1.516(10) . ?
C17 C18 1.526(11) . ?
C17 C19 1.480(10) . ?
C17 C20 1.561(11) . ?
C21 C22 1.535(8) . ?
C22 C23 1.518(9) . ?
C22 C24 1.520(10) . ?
C22 C25 1.513(10) . ?
C26 C27 1.528(8) . ?
C27 C28 1.526(9) . ?
C27 C29 1.520(9) . ?
C27 C30 1.537(9) . ?
C31 C32 1.511(9) . ?
C31 C32A 1.511(9) . ?
C32 C33 1.553(10) . ?
C32 C34 1.503(10) . ?
C32 C35 1.535(10) . ?
C36 C37 1.530(9) . ?
C36 C37A 1.530(9) . ?
C37 C38 1.500(10) . ?
C37 C39 1.518(10) . ?
C37 C40 1.539(11) . ?
C41 C42 1.512(8) . ?
C41 C42A 1.512(8) . ?
C42 C43 1.527(11) . ?
C42 C44 1.585(11) . ?
C42 C45 1.471(10) . ?
C46 C47 1.537(9) . ?
C46 C47A 1.537(9) . ?
C47 C48 1.506(9) . ?
C47 C49 1.493(9) . ?
C47 C50 1.556(10) . ?
C51 C52 1.516(8) . ?
C52 C53 1.507(8) . ?
C52 C54 1.512(10) . ?
C52 C55 1.542(10) . ?
C56 C57 1.518(8) . ?
C56 C57A 1.518(8) . ?
C57 C58 1.533(9) . ?
C57 C59 1.538(9) . ?
C57 C60 1.487(9) . ?
C61 C62 1.533(9) . ?
C62 C63 1.543(10) . ?
C62 C64 1.501(10) . ?
C62 C65 1.497(11) . ?
C66 C67 1.522(8) . ?
C66 C67A 1.522(8) . ?
C67 C68 1.550(10) . ?
C67 C69 1.529(10) . ?
C67 C70 1.519(10) . ?
C71 C72 1.539(10) . ?
C71 O31 1.266(9) . ?
C72 C73 1.497(14) . ?
C72 C74 1.548(14) . ?
C72 C75 1.528(12) . ?
S1 C76 1.760(8) . ?
S1 C77 1.797(8) . ?
S1A C76A 1.790(17) . ?
S1A C77A 1.791(18) . ?
Cr1B F1B 1.913(3) . ?
Cr1B F2B 1.932(3) . ?
Cr1B O2B 1.951(4) . ?
Cr1B O4B 1.954(4) . ?
Cr1B O5B 1.971(4) . ?
Cr1B O7B 1.978(4) . ?
Cr2B F2B 1.912(3) . ?
Cr2B F3B 1.918(3) . ?
Cr2B O6B 1.944(4) . ?
Cr2B O8B 1.955(4) . ?
Cr2B O9B 1.953(4) . ?
Cr2B O11B 1.961(4) . ?
Cr3B F3B 1.902(3) . ?
Cr3B F4B 1.910(3) . ?
Cr3B O10B 1.948(4) . ?
Cr3B O12B 1.948(4) . ?
Cr3B O13B 1.954(4) . ?
Cr3B O15B 1.953(4) . ?
Cr4B F4B 1.911(3) . ?
Cr4B F5B 1.907(3) . ?
Cr4B O14B 1.945(4) . ?
Cr4B O16B 1.964(5) . ?
Cr4B O17B 1.950(4) . ?
Cr4B O19B 1.959(5) . ?
Cr5B F5B 1.914(3) . ?
Cr5B F6B 1.914(3) . ?
Cr5B O18B 1.952(4) . ?
Cr5B O20B 1.942(4) . ?
Cr5B O21B 1.944(4) . ?
Cr5B O23B 1.953(4) . ?
Cr6B F6B 1.926(3) . ?
Cr6B F7B 1.912(3) . ?
Cr6B O22B 1.977(4) . ?
Cr6B O24B 1.987(4) . ?
Cr6B O25B 1.941(4) . ?
Cr6B O27B 1.947(4) . ?
Th1B F1B 2.394(3) . ?
Th1B F7B 2.406(3) . ?
Th1B O1B 2.448(4) . ?
Th1B O3B 2.419(4) . ?
Th1B O26B 2.433(4) . ?
Th1B O28B 2.410(5) . ?
Th1B O29B 2.586(4) . ?
Th1B O30B 2.451(5) . ?
Th1B C71B 2.908(7) . ?
Th1B O31B 2.354(4) . ?
O1B C1B 1.254(7) . ?
O2B C1B 1.262(7) . ?
O3B C6B 1.256(7) . ?
O4B C6B 1.256(7) . ?
O5B C11B 1.256(7) . ?
O6B C11B 1.267(7) . ?
O7B C16B 1.272(7) . ?
O8B C16B 1.253(7) . ?
O9B C21B 1.258(7) . ?
O10B C21B 1.240(7) . ?
O11B C26B 1.241(7) . ?
O12B C26B 1.259(7) . ?
O13B C31B 1.256(7) . ?
O14B C31B 1.244(7) . ?
O15B C36B 1.248(7) . ?
O16B C36B 1.251(8) . ?
O17B C41B 1.248(7) . ?
O18B C41B 1.252(7) . ?
O19B C46B 1.252(8) . ?
O20B C46B 1.247(7) . ?
O21B C51B 1.264(7) . ?
O22B C51B 1.247(7) . ?
O23B C56B 1.251(6) . ?
O24B C56B 1.267(7) . ?
O25B C61B 1.242(7) . ?
O26B C61B 1.259(7) . ?
O27B C66B 1.233(7) . ?
O28B C66B 1.259(7) . ?
O29B C71B 1.269(8) . ?
O30B C71B 1.227(8) . ?
C1B C2B 1.525(8) . ?
C2B C3B 1.509(8) . ?
C2B C4B 1.519(9) . ?
C2B C5B 1.511(9) . ?
C6B C7B 1.520(9) . ?
C6B C7C 1.520(9) . ?
C7B C8B 1.476(10) . ?
C7B C9B 1.548(9) . ?
C7B C10B 1.548(9) . ?
C11B C12B 1.526(9) . ?
C11B C12C 1.526(9) . ?
C12B C13B 1.538(10) . ?
C12B C14B 1.518(10) . ?
C12B C15B 1.498(10) . ?
C16B C17B 1.517(9) . ?
C16B C17C 1.517(9) . ?
C17B C18B 1.523(10) . ?
C17B C19B 1.507(10) . ?
C17B C20B 1.557(10) . ?
C21B C22B 1.521(9) . ?
C21B C22C 1.521(9) . ?
C22B C23B 1.478(10) . ?
C22B C24B 1.577(10) . ?
C22B C25B 1.517(10) . ?
C26B C27B 1.535(9) . ?
C27B C28B 1.535(10) . ?
C27B C29B 1.506(10) . ?
C27B C30B 1.525(11) . ?
C31B C32B 1.518(9) . ?
C31B C32C 1.518(9) . ?
C32B C33B 1.545(11) . ?
C32B C34B 1.522(11) . ?
C32B C35B 1.509(11) . ?
C36B C37B 1.536(10) . ?
C36B C37C 1.536(10) . ?
C37B C38B 1.497(12) . ?
C37B C39B 1.515(12) . ?
C37B C40B 1.556(12) . ?
C41B C42B 1.501(9) . ?
C41B C42C 1.501(9) . ?
C42B C43B 1.525(11) . ?
C42B C44B 1.545(11) . ?
C42B C45B 1.487(10) . ?
C46B C47B 1.528(10) . ?
C46B C47C 1.528(10) . ?
C47B C48B 1.502(11) . ?
C47B C49B 1.478(11) . ?
C47B C50B 1.573(11) . ?
C51B C52B 1.517(9) . ?
C51B C52C 1.517(9) . ?
C52B C53B 1.475(10) . ?
C52B C54B 1.498(9) . ?
C52B C55B 1.607(10) . ?
C56B C57B 1.52(3) . ?
C56B C57C 1.54(3) . ?
C57B C58B 1.538(12) . ?
C57B C59B 1.529(12) . ?
C57B C60B 1.533(13) . ?
C61B C62B 1.522(8) . ?
C62B C63B 1.525(10) . ?
C62B C64B 1.511(10) . ?
C62B C65B 1.504(10) . ?
C66B C67B 1.523(8) . ?
C67B C68B 1.516(9) . ?
C67B C69B 1.539(10) . ?
C67B C70B 1.533(9) . ?
C71B C72B 1.531(9) . ?
C72B C73B 1.515(11) . ?
C72B C74B 1.464(12) . ?
C72B C75B 1.517(12) . ?
O31B S1B 1.510(5) . ?
S1B C76B 1.765(7) . ?
S1B C77B 1.764(8) . ?
O1D C1D 1.440(16) . ?
O1D C4D 1.567(17) . ?
C1D C2D 1.447(14) . ?
C2D C3D 1.424(14) . ?
C3D C4D 1.356(14) . ?
O2D C5D 1.43(2) . ?
O2D C8D 1.56(2) . ?
C5D C6D 1.393(16) . ?
C6D C7D 1.393(16) . ?
C7D C8D 1.402(16) . ?
O3D C9D 1.44(2) . ?
O3D C12D 1.57(2) . ?
C9D C10D 1.409(18) . ?
C10D C11D 1.410(18) . ?
C11D C12D 1.410(18) . ?
O1E C1E 1.306(14) . ?
O2E C1E 1.122(13) . ?
C1E C2E 1.473(13) . ?
C2E C3E 1.409(13) . ?
C2E C4E 1.511(14) . ?
C2E C5E 1.416(13) . ?
O3E C6E 1.330(11) . ?
O4E C6E 1.216(11) . ?
C6E C7E 1.455(13) . ?
C7E C8E 1.433(13) . ?
C7E C9E 1.513(14) . ?
C7E C10E 1.451(14) . ?
N1F C1F 1.228(12) . ?
C1F C2F 1.482(11) . ?
N2F C3F 1.134(9) . ?
C3F C4F 1.444(9) . ?
N3F C5F 1.215(11) . ?
C5F C6F 1.491(11) . ?
N4F C7F 1.156(9) . ?
C7F C8F 1.444(9) . ?
C2A C3A 1.539(12) . ?
C2A C4A 1.545(13) . ?
C2A C5A 1.494(13) . ?
C7A C8A 1.493(12) . ?
C7A C9A 1.544(12) . ?
C7A C10A 1.539(12) . ?
C12A C13A 1.562(10) . ?
C12A C14A 1.478(10) . ?
C12A C15A 1.529(9) . ?
C17A C18A 1.534(11) . ?
C17A C19A 1.527(11) . ?
C17A C20A 1.513(11) . ?
C32A C33A 1.522(12) . ?
C32A C34A 1.523(12) . ?
C32A C35A 1.512(12) . ?
C37A C38A 1.529(13) . ?
C37A C39A 1.507(12) . ?
C37A C40A 1.523(12) . ?
C42A C43A 1.597(12) . ?
C42A C44A 1.455(11) . ?
C42A C45A 1.544(11) . ?
C47A C48A 1.554(12) . ?
C47A C49A 1.499(12) . ?
C47A C50A 1.492(12) . ?
C57A C58A 1.474(12) . ?
C57A C59A 1.563(13) . ?
C57A C60A 1.556(12) . ?
C67A C68A 1.539(11) . ?
C67A C69A 1.500(11) . ?
C67A C70A 1.531(11) . ?
C7C C8C 1.566(13) . ?
C7C C9C 1.532(13) . ?
C7C C10C 1.495(13) . ?
C12C C13C 1.499(12) . ?
C12C C14C 1.537(12) . ?
C12C C15C 1.538(12) . ?
C17C C18C 1.561(12) . ?
C17C C19C 1.495(12) . ?
C17C C20C 1.522(12) . ?
C22C C23C 1.508(12) . ?
C22C C24C 1.493(12) . ?
C22C C25C 1.580(12) . ?
C32C C33C 1.541(12) . ?
C32C C34C 1.501(12) . ?
C32C C35C 1.544(12) . ?
C37C C38C 1.564(11) . ?
C37C C39C 1.491(11) . ?
C37C C40C 1.520(12) . ?
C42C C43C 1.483(12) . ?
C42C C44C 1.532(12) . ?
C42C C45C 1.557(12) . ?
C47C C48C 1.492(11) . ?
C47C C49C 1.565(12) . ?
C47C C50C 1.534(11) . ?
C52C C53C 1.510(12) . ?
C52C C54C 1.558(13) . ?
C52C C55C 1.501(12) . ?
C57C C58C 1.524(13) . ?
C57C C59C 1.529(13) . ?
C57C C60C 1.529(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 F2 89.21(13) . . ?
F1 Cr1 O2 93.06(17) . . ?
F1 Cr1 O4 96.38(17) . . ?
F1 Cr1 O5 178.04(17) . . ?
F1 Cr1 O7 89.42(16) . . ?
F2 Cr1 O2 177.56(17) . . ?
F2 Cr1 O4 89.20(16) . . ?
F2 Cr1 O5 92.23(15) . . ?
F2 Cr1 O7 89.71(15) . . ?
O2 Cr1 O4 91.4(2) . . ?
O2 Cr1 O5 85.49(17) . . ?
O2 Cr1 O7 89.40(19) . . ?
O4 Cr1 O5 84.98(19) . . ?
O4 Cr1 O7 174.08(18) . . ?
O7 Cr1 O5 89.25(18) . . ?
F2 Cr2 F3 87.31(13) . . ?
F2 Cr2 O6 92.30(15) . . ?
F2 Cr2 O8 92.69(15) . . ?
F2 Cr2 O9 178.61(15) . . ?
F2 Cr2 O11 88.19(15) . . ?
F3 Cr2 O6 178.24(15) . . ?
F3 Cr2 O8 87.79(15) . . ?
F3 Cr2 O9 91.54(15) . . ?
F3 Cr2 O11 91.00(15) . . ?
O6 Cr2 O8 90.51(17) . . ?
O6 Cr2 O9 88.88(16) . . ?
O6 Cr2 O11 90.70(16) . . ?
O9 Cr2 O8 88.03(17) . . ?
O9 Cr2 O11 91.06(17) . . ?
O11 Cr2 O8 178.47(18) . . ?
F3 Cr3 F4 86.15(13) . . ?
F3 Cr3 O10 91.20(15) . . ?
F3 Cr3 O12 92.00(15) . . ?
F3 Cr3 O13 88.90(16) . . ?
F3 Cr3 O15 178.34(15) . . ?
F4 Cr3 O10 177.08(16) . . ?
F4 Cr3 O12 87.94(16) . . ?
F4 Cr3 O13 92.11(15) . . ?
F4 Cr3 O15 92.29(15) . . ?
O10 Cr3 O12 90.92(18) . . ?
O10 Cr3 O15 90.37(17) . . ?
O13 Cr3 O10 89.07(18) . . ?
O13 Cr3 O12 179.10(18) . . ?
O13 Cr3 O15 90.57(18) . . ?
O15 Cr3 O12 88.53(18) . . ?
F4 Cr4 F5 87.90(13) . . ?
F4 Cr4 O14 92.14(15) . . ?
F4 Cr4 O16 90.98(16) . . ?
F4 Cr4 O17 179.50(18) . . ?
F4 Cr4 O19 89.77(16) . . ?
F5 Cr4 O14 88.33(15) . . ?
F5 Cr4 O16 178.51(16) . . ?
F5 Cr4 O17 91.61(15) . . ?
F5 Cr4 O19 92.73(15) . . ?
O14 Cr4 O19 177.84(18) . . ?
O16 Cr4 O14 90.7(2) . . ?
O16 Cr4 O19 88.3(2) . . ?
O17 Cr4 O14 87.80(19) . . ?
O17 Cr4 O16 89.51(18) . . ?
O17 Cr4 O19 90.3(2) . . ?
F5 Cr5 O18 90.32(15) . . ?
F5 Cr5 O20 92.10(15) . . ?
F5 Cr5 O21 91.63(15) . . ?
F5 Cr5 O23 178.46(16) . . ?
F6 Cr5 F5 87.66(12) . . ?
F6 Cr5 O18 177.85(16) . . ?
F6 Cr5 O20 90.31(16) . . ?
F6 Cr5 O21 92.17(14) . . ?
F6 Cr5 O23 92.65(15) . . ?
O18 Cr5 O21 87.15(17) . . ?
O18 Cr5 O23 89.39(17) . . ?
O20 Cr5 O18 90.50(18) . . ?
O20 Cr5 O21 175.60(18) . . ?
O20 Cr5 O23 86.40(18) . . ?
O23 Cr5 O21 89.86(17) . . ?
F6 Cr6 O22 90.09(14) . . ?
F6 Cr6 O24 90.51(15) . . ?
F6 Cr6 O25 89.96(15) . . ?
F6 Cr6 O27 175.84(15) . . ?
F7 Cr6 F6 91.04(13) . . ?
F7 Cr6 O22 90.97(15) . . ?
F7 Cr6 O24 178.15(16) . . ?
F7 Cr6 O25 96.01(16) . . ?
F7 Cr6 O27 92.48(15) . . ?
O24 Cr6 O22 88.04(17) . . ?
O25 Cr6 O22 173.02(17) . . ?
O25 Cr6 O24 84.98(17) . . ?
O27 Cr6 O22 87.62(16) . . ?
O27 Cr6 O24 85.93(17) . . ?
O27 Cr6 O25 91.88(17) . . ?
F1 Th1 F7 70.28(10) . . ?
F1 Th1 O1 70.92(13) . . ?
F1 Th1 O3 70.39(14) . . ?
F1 Th1 O26 105.70(13) . . ?
F1 Th1 O28 138.79(12) . . ?
F1 Th1 O30 134.08(15) . . ?
F1 Th1 C71 144.25(17) . . ?
F1 Th1 O31 140.83(15) . . ?
F7 Th1 O1 137.19(14) . . ?
F7 Th1 O28 70.84(11) . . ?
F7 Th1 O30 133.25(14) . . ?
F7 Th1 C71 144.41(16) . . ?
F7 Th1 O31 140.08(15) . . ?
O1 Th1 O30 68.78(15) . . ?
O1 Th1 C71 73.6(2) . . ?
O1 Th1 O31 82.63(18) . . ?
O3 Th1 F7 109.62(14) . . ?
O3 Th1 O1 72.88(16) . . ?
O3 Th1 O28 137.06(15) . . ?
O3 Th1 O30 116.13(17) . . ?
O3 Th1 C71 95.3(2) . . ?
O3 Th1 O31 74.56(17) . . ?
O26 Th1 F7 70.07(12) . . ?
O26 Th1 O1 138.86(16) . . ?
O26 Th1 O3 67.82(15) . . ?
O26 Th1 O28 72.83(14) . . ?
O26 Th1 O30 119.00(17) . . ?
O26 Th1 C71 98.0(2) . . ?
O26 Th1 O31 75.82(17) . . ?
O28 Th1 O1 137.08(14) . . ?
O28 Th1 O30 69.56(14) . . ?
O28 Th1 C71 73.61(17) . . ?
O28 Th1 O31 79.88(15) . . ?
O29 Th1 F1 78.70(14) . . ?
O29 Th1 F7 76.08(13) . . ?
O29 Th1 O1 79.29(17) . . ?
O29 Th1 O3 143.60(16) . . ?
O29 Th1 O26 141.51(15) . . ?
O29 Th1 O28 79.28(15) . . ?
O29 Th1 O30 73.08(18) . . ?
O29 Th1 C71 98.9(2) . . ?
O29 Th1 O31 124.88(18) . . ?
O30 Th1 C71 25.9(2) . . ?
O31 Th1 O30 51.84(18) . . ?
O31 Th1 C71 26.0(2) . . ?
Cr1 F1 Th1 132.32(17) . . ?
Cr2 F2 Cr1 122.56(16) . . ?
Cr3 F3 Cr2 124.57(16) . . ?
Cr4 F4 Cr3 124.37(16) . . ?
Cr5 F5 Cr4 124.60(15) . . ?
Cr5 F6 Cr6 124.99(16) . . ?
Cr6 F7 Th1 132.57(15) . . ?
C1 O1 Th1 145.7(5) . . ?
C1 O2 Cr1 125.3(5) . . ?
C6 O3 Th1 139.0(5) . . ?
C6 O4 Cr1 132.8(4) . . ?
C11 O5 Cr1 134.5(4) . . ?
C11 O6 Cr2 126.2(4) . . ?
C16 O7 Cr1 127.2(4) . . ?
C16 O8 Cr2 134.2(4) . . ?
C21 O9 Cr2 135.2(4) . . ?
C21 O10 Cr3 130.2(4) . . ?
C26 O11 Cr2 131.1(4) . . ?
C26 O12 Cr3 135.3(4) . . ?
C31 O13 Cr3 132.6(4) . . ?
C31 O14 Cr4 136.8(4) . . ?
C36 O15 Cr3 134.1(4) . . ?
C36 O16 Cr4 132.4(4) . . ?
C41 O17 Cr4 133.7(4) . . ?
C41 O18 Cr5 134.6(4) . . ?
C46 O19 Cr4 132.9(4) . . ?
C46 O20 Cr5 135.5(4) . . ?
C51 O21 Cr5 135.6(4) . . ?
C51 O22 Cr6 128.7(4) . . ?
C56 O23 Cr5 129.7(4) . . ?
C56 O24 Cr6 136.4(4) . . ?
C61 O25 Cr6 132.9(4) . . ?
C61 O26 Th1 136.9(4) . . ?
C66 O27 Cr6 127.1(4) . . ?
C66 O28 Th1 142.8(4) . . ?
S1 O29 Th1 161.2(3) . . ?
S1A O29 Th1 120.0(6) . . ?
C71 O30 Th1 92.0(4) . . ?
O1 C1 O2 124.3(6) . . ?
O1 C1 C2 119.0(7) . . ?
O1 C1 C2A 119.0(7) . . ?
O2 C1 C2 116.7(7) . . ?
O2 C1 C2A 116.7(7) . . ?
C1 C2 C3 106.1(8) . . ?
C1 C2 C5 110.8(9) . . ?
C3 C2 C5 109.3(10) . . ?
C4 C2 C1 108.0(10) . . ?
C4 C2 C3 115.5(9) . . ?
C4 C2 C5 107.2(10) . . ?
O3 C6 O4 124.9(6) . . ?
O3 C6 C7 117.4(7) . . ?
O3 C6 C7A 117.4(7) . . ?
O4 C6 C7 117.7(6) . . ?
O4 C6 C7A 117.7(6) . . ?
C6 C7 C10 106.4(8) . . ?
C8 C7 C6 112.9(8) . . ?
C8 C7 C10 107.9(9) . . ?
C9 C7 C6 108.9(8) . . ?
C9 C7 C8 110.9(10) . . ?
C9 C7 C10 109.6(10) . . ?
O5 C11 O6 125.6(6) . . ?
O5 C11 C12 118.5(6) . . ?
O5 C11 C12A 118.5(6) . . ?
O6 C11 C12 115.8(6) . . ?
O6 C11 C12A 115.8(6) . . ?
C11 C12 C14 111.0(11) . . ?
C11 C12 C15 106.2(10) . . ?
C13 C12 C11 113.7(12) . . ?
C13 C12 C14 107.4(13) . . ?
C13 C12 C15 112.2(13) . . ?
C15 C12 C14 106.1(13) . . ?
O7 C16 O8 125.2(6) . . ?
O7 C16 C17 118.5(6) . . ?
O7 C16 C17A 118.5(6) . . ?
O8 C16 C17 116.3(6) . . ?
O8 C16 C17A 116.3(6) . . ?
C16 C17 C18 112.1(8) . . ?
C16 C17 C20 105.7(7) . . ?
C18 C17 C20 106.4(10) . . ?
C19 C17 C16 110.2(8) . . ?
C19 C17 C18 113.8(9) . . ?
C19 C17 C20 108.2(10) . . ?
O9 C21 O10 126.1(5) . . ?
O9 C21 C22 117.6(5) . . ?
O10 C21 C22 116.2(6) . . ?
C23 C22 C21 110.9(6) . . ?
C23 C22 C24 108.8(7) . . ?
C24 C22 C21 106.2(6) . . ?
C25 C22 C21 109.0(6) . . ?
C25 C22 C23 111.5(7) . . ?
C25 C22 C24 110.3(7) . . ?
O11 C26 O12 125.1(6) . . ?
O11 C26 C27 118.6(6) . . ?
O12 C26 C27 116.2(5) . . ?
C26 C27 C30 107.3(5) . . ?
C28 C27 C26 107.1(6) . . ?
C28 C27 C30 110.0(6) . . ?
C29 C27 C26 110.4(5) . . ?
C29 C27 C28 111.2(6) . . ?
C29 C27 C30 110.6(7) . . ?
O13 C31 C32 117.6(6) . . ?
O13 C31 C32A 117.6(6) . . ?
O14 C31 O13 124.3(6) . . ?
O14 C31 C32 118.0(6) . . ?
O14 C31 C32A 118.0(6) . . ?
C31 C32 C33 103.1(7) . . ?
C31 C32 C35 112.5(8) . . ?
C34 C32 C31 115.8(7) . . ?
C34 C32 C33 104.9(8) . . ?
C34 C32 C35 112.4(9) . . ?
C35 C32 C33 106.8(8) . . ?
O15 C36 C37 117.3(6) . . ?
O15 C36 C37A 117.3(6) . . ?
O16 C36 O15 126.3(6) . . ?
O16 C36 C37 116.3(6) . . ?
O16 C36 C37A 116.3(6) . . ?
C36 C37 C40 105.1(8) . . ?
C38 C37 C36 112.3(8) . . ?
C38 C37 C39 110.8(9) . . ?
C38 C37 C40 113.2(10) . . ?
C39 C37 C36 110.0(7) . . ?
C39 C37 C40 105.0(9) . . ?
O17 C41 C42 116.3(6) . . ?
O17 C41 C42A 116.3(6) . . ?
O18 C41 O17 126.1(5) . . ?
O18 C41 C42 117.6(5) . . ?
O18 C41 C42A 117.6(5) . . ?
C41 C42 C43 107.2(7) . . ?
C41 C42 C44 103.8(7) . . ?
C43 C42 C44 101.6(9) . . ?
C45 C42 C41 117.4(8) . . ?
C45 C42 C43 115.7(10) . . ?
C45 C42 C44 109.4(9) . . ?
O19 C46 C47 117.8(6) . . ?
O19 C46 C47A 117.8(6) . . ?
O20 C46 O19 125.6(6) . . ?
O20 C46 C47 116.6(6) . . ?
O20 C46 C47A 116.6(6) . . ?
C46 C47 C50 111.3(6) . . ?
C48 C47 C46 105.9(7) . . ?
C48 C47 C50 107.6(8) . . ?
C49 C47 C46 111.7(7) . . ?
C49 C47 C48 113.2(8) . . ?
C49 C47 C50 107.1(8) . . ?
O21 C51 O22 125.7(5) . . ?
O21 C51 C52 115.5(5) . . ?
O22 C51 C52 118.7(5) . . ?
C51 C52 C55 105.5(6) . . ?
C53 C52 C51 111.4(5) . . ?
C53 C52 C54 110.4(6) . . ?
C53 C52 C55 109.0(6) . . ?
C54 C52 C51 110.2(5) . . ?
C54 C52 C55 110.1(7) . . ?
O23 C56 O24 125.6(5) . . ?
O23 C56 C57 116.9(5) . . ?
O23 C56 C57A 116.9(5) . . ?
O24 C56 C57 117.5(6) . . ?
O24 C56 C57A 117.5(6) . . ?
C56 C57 C58 105.8(6) . . ?
C56 C57 C59 109.1(6) . . ?
C58 C57 C59 106.2(7) . . ?
C60 C57 C56 110.6(6) . . ?
C60 C57 C58 113.1(7) . . ?
C60 C57 C59 111.8(7) . . ?
O25 C61 C62 116.2(6) . . ?
O26 C61 O25 125.2(6) . . ?
O26 C61 C62 118.6(6) . . ?
C61 C62 C63 105.4(6) . . ?
C64 C62 C61 110.7(6) . . ?
C64 C62 C63 108.7(7) . . ?
C65 C62 C61 110.7(6) . . ?
C65 C62 C63 109.0(8) . . ?
C65 C62 C64 112.1(7) . . ?
O27 C66 C67 116.7(5) . . ?
O27 C66 C67A 116.7(5) . . ?
O28 C66 O27 124.0(5) . . ?
O28 C66 C67 119.3(5) . . ?
O28 C66 C67A 119.3(5) . . ?
C66 C67 C68 107.5(6) . . ?
C66 C67 C69 107.5(7) . . ?
C69 C67 C68 105.1(8) . . ?
C70 C67 C66 114.5(7) . . ?
C70 C67 C68 109.6(8) . . ?
C70 C67 C69 112.1(8) . . ?
O30 C71 Th1 62.2(4) . . ?
O30 C71 C72 122.1(8) . . ?
O30 C71 O31 120.5(7) . . ?
C72 C71 Th1 175.5(7) . . ?
O31 C71 Th1 58.4(4) . . ?
O31 C71 C72 117.3(9) . . ?
C71 C72 C74 108.3(9) . . ?
C73 C72 C71 109.5(8) . . ?
C73 C72 C74 109.9(9) . . ?
C73 C72 C75 112.6(10) . . ?
C75 C72 C71 107.1(7) . . ?
C75 C72 C74 109.3(9) . . ?
C71 O31 Th1 95.6(5) . . ?
O29 S1 C76 104.0(4) . . ?
O29 S1 C77 103.2(4) . . ?
C76 S1 C77 96.4(5) . . ?
O29 S1A C76A 99.4(12) . . ?
O29 S1A C77A 100.0(13) . . ?
C76A S1A C77A 83(4) . . ?
F1B Cr1B F2B 89.90(14) . . ?
F1B Cr1B O2B 92.25(16) . . ?
F1B Cr1B O4B 96.49(15) . . ?
F1B Cr1B O5B 177.63(18) . . ?
F1B Cr1B O7B 89.02(15) . . ?
F2B Cr1B O2B 177.69(16) . . ?
F2B Cr1B O4B 88.61(16) . . ?
F2B Cr1B O5B 91.96(16) . . ?
F2B Cr1B O7B 90.13(15) . . ?
O2B Cr1B O4B 92.00(18) . . ?
O2B Cr1B O5B 85.87(18) . . ?
O2B Cr1B O7B 89.05(17) . . ?
O4B Cr1B O5B 85.02(17) . . ?
O4B Cr1B O7B 174.34(17) . . ?
O5B Cr1B O7B 89.51(17) . . ?
F2B Cr2B F3B 88.20(13) . . ?
F2B Cr2B O6B 91.94(15) . . ?
F2B Cr2B O8B 91.70(15) . . ?
F2B Cr2B O9B 178.41(16) . . ?
F2B Cr2B O11B 90.44(16) . . ?
F3B Cr2B O6B 178.49(17) . . ?
F3B Cr2B O8B 89.55(15) . . ?
F3B Cr2B O9B 90.45(15) . . ?
F3B Cr2B O11B 91.28(15) . . ?
O6B Cr2B O8B 91.95(18) . . ?
O6B Cr2B O9B 89.43(17) . . ?
O6B Cr2B O11B 87.21(18) . . ?
O8B Cr2B O11B 177.73(18) . . ?
O9B Cr2B O8B 87.45(18) . . ?
O9B Cr2B O11B 90.42(19) . . ?
F3B Cr3B F4B 86.98(13) . . ?
F3B Cr3B O10B 91.23(16) . . ?
F3B Cr3B O12B 92.99(16) . . ?
F3B Cr3B O13B 177.65(16) . . ?
F3B Cr3B O15B 88.09(16) . . ?
F4B Cr3B O10B 178.21(17) . . ?
F4B Cr3B O12B 89.92(17) . . ?
F4B Cr3B O13B 90.88(16) . . ?
F4B Cr3B O15B 92.65(16) . . ?
O10B Cr3B O13B 90.91(19) . . ?
O10B Cr3B O15B 87.45(19) . . ?
O12B Cr3B O10B 90.0(2) . . ?
O12B Cr3B O13B 87.99(19) . . ?
O12B Cr3B O15B 177.26(19) . . ?
O15B Cr3B O13B 91.03(19) . . ?
F4B Cr4B O14B 90.73(16) . . ?
F4B Cr4B O16B 92.67(17) . . ?
F4B Cr4B O17B 178.51(18) . . ?
F4B Cr4B O19B 88.87(18) . . ?
F5B Cr4B F4B 87.70(13) . . ?
F5B Cr4B O14B 178.28(17) . . ?
F5B Cr4B O16B 88.90(17) . . ?
F5B Cr4B O17B 91.20(16) . . ?
F5B Cr4B O19B 92.91(16) . . ?
O14B Cr4B O16B 90.5(2) . . ?
O14B Cr4B O17B 90.38(19) . . ?
O14B Cr4B O19B 87.7(2) . . ?
O17B Cr4B O16B 88.3(2) . . ?
O17B Cr4B O19B 90.2(2) . . ?
O19B Cr4B O16B 177.7(2) . . ?
F5B Cr5B O18B 90.69(16) . . ?
F5B Cr5B O20B 92.16(16) . . ?
F5B Cr5B O21B 178.28(16) . . ?
F5B Cr5B O23B 91.18(15) . . ?
F6B Cr5B F5B 87.93(13) . . ?
F6B Cr5B O18B 178.42(16) . . ?
F6B Cr5B O20B 88.51(17) . . ?
F6B Cr5B O21B 92.50(16) . . ?
F6B Cr5B O23B 92.78(15) . . ?
O18B Cr5B O23B 88.04(18) . . ?
O20B Cr5B O18B 90.8(2) . . ?
O20B Cr5B O21B 86.19(18) . . ?
O20B Cr5B O23B 176.47(19) . . ?
O21B Cr5B O18B 88.85(19) . . ?
O21B Cr5B O23B 90.47(18) . . ?
F6B Cr6B O22B 91.54(15) . . ?
F6B Cr6B O24B 89.72(14) . . ?
F6B Cr6B O25B 176.42(16) . . ?
F6B Cr6B O27B 90.02(16) . . ?
F7B Cr6B F6B 90.31(13) . . ?
F7B Cr6B O22B 177.86(16) . . ?
F7B Cr6B O24B 90.87(15) . . ?
F7B Cr6B O25B 92.19(16) . . ?
F7B Cr6B O27B 96.08(16) . . ?
O22B Cr6B O24B 88.06(17) . . ?
O25B Cr6B O22B 85.91(17) . . ?
O25B Cr6B O24B 87.68(17) . . ?
O25B Cr6B O27B 92.26(18) . . ?
O27B Cr6B O22B 85.00(17) . . ?
O27B Cr6B O24B 173.04(17) . . ?
F1B Th1B F7B 68.67(10) . . ?
F1B Th1B O1B 72.12(12) . . ?
F1B Th1B O3B 69.85(13) . . ?
F1B Th1B O26B 134.95(13) . . ?
F1B Th1B O28B 108.31(16) . . ?
F1B Th1B O29B 137.77(13) . . ?
F1B Th1B O30B 137.18(16) . . ?
F1B Th1B C71B 144.60(16) . . ?
F7B Th1B O1B 138.07(12) . . ?
F7B Th1B O3B 104.12(14) . . ?
F7B Th1B O26B 70.73(12) . . ?
F7B Th1B O28B 68.91(14) . . ?
F7B Th1B O29B 138.10(12) . . ?
F7B Th1B O30B 140.21(16) . . ?
F7B Th1B C71B 146.73(16) . . ?
O1B Th1B O29B 69.51(14) . . ?
O1B Th1B O30B 80.44(17) . . ?
O1B Th1B C71B 73.60(17) . . ?
O3B Th1B O1B 75.05(15) . . ?
O3B Th1B O26B 140.11(16) . . ?
O3B Th1B O29B 115.19(15) . . ?
O3B Th1B O30B 71.72(17) . . ?
O3B Th1B C71B 93.0(2) . . ?
O26B Th1B O1B 135.68(15) . . ?
O26B Th1B O29B 69.95(14) . . ?
O26B Th1B O30B 87.40(18) . . ?
O26B Th1B C71B 77.79(17) . . ?
O28B Th1B O1B 139.77(15) . . ?
O28B Th1B O3B 68.15(15) . . ?
O28B Th1B O26B 73.48(17) . . ?
O28B Th1B O29B 112.20(17) . . ?
O28B Th1B O30B 73.22(18) . . ?
O28B Th1B C71B 92.3(2) . . ?
O29B Th1B C71B 25.87(17) . . ?
O30B Th1B O29B 50.50(16) . . ?
O30B Th1B C71B 24.63(19) . . ?
O31B Th1B F1B 76.98(14) . . ?
O31B Th1B F7B 79.21(14) . . ?
O31B Th1B O1B 78.10(16) . . ?
O31B Th1B O3B 142.26(15) . . ?
O31B Th1B O26B 77.06(17) . . ?
O31B Th1B O28B 142.07(16) . . ?
O31B Th1B O29B 78.50(15) . . ?
O31B Th1B O30B 128.87(17) . . ?
O31B Th1B C71B 104.3(2) . . ?
Cr1B F1B Th1B 131.36(15) . . ?
Cr2B F2B Cr1B 123.51(16) . . ?
Cr3B F3B Cr2B 125.27(16) . . ?
Cr3B F4B Cr4B 124.72(17) . . ?
Cr4B F5B Cr5B 124.54(16) . . ?
Cr5B F6B Cr6B 123.48(15) . . ?
Cr6B F7B Th1B 132.60(15) . . ?
C1B O1B Th1B 143.2(4) . . ?
C1B O2B Cr1B 125.4(4) . . ?
C6B O3B Th1B 135.5(4) . . ?
C6B O4B Cr1B 132.2(4) . . ?
C11B O5B Cr1B 134.0(4) . . ?
C11B O6B Cr2B 127.9(4) . . ?
C16B O7B Cr1B 127.2(4) . . ?
C16B O8B Cr2B 136.2(4) . . ?
C21B O9B Cr2B 135.4(4) . . ?
C21B O10B Cr3B 132.9(4) . . ?
C26B O11B Cr2B 133.3(4) . . ?
C26B O12B Cr3B 134.7(4) . . ?
C31B O13B Cr3B 135.0(4) . . ?
C31B O14B Cr4B 134.4(4) . . ?
C36B O15B Cr3B 133.4(5) . . ?
C36B O16B Cr4B 134.8(4) . . ?
C41B O17B Cr4B 134.1(4) . . ?
C41B O18B Cr5B 135.4(4) . . ?
C46B O19B Cr4B 135.1(4) . . ?
C46B O20B Cr5B 135.7(5) . . ?
C51B O21B Cr5B 128.2(4) . . ?
C51B O22B Cr6B 135.1(4) . . ?
C56B O23B Cr5B 135.7(4) . . ?
C56B O24B Cr6B 126.7(4) . . ?
C61B O25B Cr6B 129.1(4) . . ?
C61B O26B Th1B 141.7(4) . . ?
C66B O27B Cr6B 133.9(4) . . ?
C66B O28B Th1B 138.2(4) . . ?
C71B O29B Th1B 91.4(4) . . ?
C71B O30B Th1B 99.0(5) . . ?
O1B C1B O2B 124.3(6) . . ?
O1B C1B C2B 119.3(5) . . ?
O2B C1B C2B 116.3(5) . . ?
C3B C2B C1B 110.9(6) . . ?
C3B C2B C4B 108.7(7) . . ?
C3B C2B C5B 112.4(8) . . ?
C4B C2B C1B 106.7(6) . . ?
C5B C2B C1B 109.8(6) . . ?
C5B C2B C4B 108.2(8) . . ?
O3B C6B C7B 118.0(6) . . ?
O3B C6B C7C 118.0(6) . . ?
O4B C6B O3B 124.7(6) . . ?
O4B C6B C7B 117.2(6) . . ?
O4B C6B C7C 117.2(6) . . ?
C6B C7B C9B 107.4(6) . . ?
C6B C7B C10B 110.7(6) . . ?
C8B C7B C6B 108.3(7) . . ?
C8B C7B C9B 113.1(8) . . ?
C8B C7B C10B 112.9(8) . . ?
C10B C7B C9B 104.4(7) . . ?
O5B C11B O6B 126.2(5) . . ?
O5B C11B C12B 117.8(6) . . ?
O5B C11B C12C 117.8(6) . . ?
O6B C11B C12B 116.0(6) . . ?
O6B C11B C12C 116.0(6) . . ?
C11B C12B C13B 110.7(7) . . ?
C14B C12B C11B 108.6(7) . . ?
C14B C12B C13B 106.6(8) . . ?
C15B C12B C11B 107.8(7) . . ?
C15B C12B C13B 111.3(9) . . ?
C15B C12B C14B 111.8(9) . . ?
O7B C16B C17B 116.4(6) . . ?
O7B C16B C17C 116.4(6) . . ?
O8B C16B O7B 126.1(6) . . ?
O8B C16B C17B 117.5(6) . . ?
O8B C16B C17C 117.5(6) . . ?
C16B C17B C18B 114.1(7) . . ?
C16B C17B C20B 106.3(7) . . ?
C18B C17B C20B 108.9(8) . . ?
C19B C17B C16B 109.2(7) . . ?
C19B C17B C18B 111.2(8) . . ?
C19B C17B C20B 106.8(8) . . ?
O9B C21B C22B 116.3(6) . . ?
O9B C21B C22C 116.3(6) . . ?
O10B C21B O9B 125.9(6) . . ?
O10B C21B C22B 117.8(6) . . ?
O10B C21B C22C 117.8(6) . . ?
C21B C22B C24B 103.9(7) . . ?
C23B C22B C21B 113.1(7) . . ?
C23B C22B C24B 107.9(8) . . ?
C23B C22B C25B 116.6(9) . . ?
C25B C22B C21B 109.4(7) . . ?
C25B C22B C24B 104.9(8) . . ?
O11B C26B O12B 125.5(6) . . ?
O11B C26B C27B 117.9(6) . . ?
O12B C26B C27B 116.6(6) . . ?
C26B C27B C28B 110.7(6) . . ?
C29B C27B C26B 110.9(6) . . ?
C29B C27B C28B 109.4(7) . . ?
C29B C27B C30B 111.3(7) . . ?
C30B C27B C26B 104.5(6) . . ?
C30B C27B C28B 110.0(7) . . ?
O13B C31B C32B 117.1(6) . . ?
O13B C31B C32C 117.1(6) . . ?
O14B C31B O13B 125.0(6) . . ?
O14B C31B C32B 117.8(6) . . ?
O14B C31B C32C 117.8(6) . . ?
C31B C32B C33B 107.1(8) . . ?
C31B C32B C34B 106.1(8) . . ?
C34B C32B C33B 109.0(9) . . ?
C35B C32B C31B 112.4(8) . . ?
C35B C32B C33B 111.3(10) . . ?
C35B C32B C34B 110.7(10) . . ?
O15B C36B O16B 125.9(7) . . ?
O15B C36B C37B 116.7(7) . . ?
O15B C36B C37C 116.7(7) . . ?
O16B C36B C37B 117.3(6) . . ?
O16B C36B C37C 117.3(6) . . ?
C36B C37B C40B 106.3(10) . . ?
C38B C37B C36B 113.6(11) . . ?
C38B C37B C39B 112.1(12) . . ?
C38B C37B C40B 110.4(12) . . ?
C39B C37B C36B 109.2(10) . . ?
C39B C37B C40B 104.7(10) . . ?
O17B C41B O18B 125.1(6) . . ?
O17B C41B C42B 118.0(6) . . ?
O17B C41B C42C 118.0(6) . . ?
O18B C41B C42B 116.9(6) . . ?
O18B C41B C42C 116.9(6) . . ?
C41B C42B C43B 103.9(7) . . ?
C41B C42B C44B 109.8(8) . . ?
C43B C42B C44B 104.6(9) . . ?
C45B C42B C41B 113.6(7) . . ?
C45B C42B C43B 114.7(10) . . ?
C45B C42B C44B 109.8(9) . . ?
O19B C46B C47B 118.9(6) . . ?
O19B C46B C47C 118.9(6) . . ?
O20B C46B O19B 124.0(6) . . ?
O20B C46B C47B 117.2(7) . . ?
O20B C46B C47C 117.2(7) . . ?
C46B C47B C50B 105.8(8) . . ?
C48B C47B C46B 111.7(8) . . ?
C48B C47B C50B 107.0(9) . . ?
C49B C47B C46B 105.7(8) . . ?
C49B C47B C48B 116.1(10) . . ?
C49B C47B C50B 110.1(9) . . ?
O21B C51B C52B 117.5(6) . . ?
O21B C51B C52C 117.5(6) . . ?
O22B C51B O21B 125.5(6) . . ?
O22B C51B C52B 117.0(6) . . ?
O22B C51B C52C 117.0(6) . . ?
C51B C52B C55B 107.2(6) . . ?
C53B C52B C51B 114.4(7) . . ?
C53B C52B C54B 115.4(8) . . ?
C53B C52B C55B 107.2(8) . . ?
C54B C52B C51B 108.3(6) . . ?
C54B C52B C55B 103.5(7) . . ?
O23B C56B O24B 125.5(5) . . ?
O23B C56B C57B 118.4(8) . . ?
O23B C56B C57C 115.0(7) . . ?
O24B C56B C57B 116.1(7) . . ?
O24B C56B C57C 119.3(7) . . ?
C56B C57B C58B 111.7(13) . . ?
C56B C57B C59B 104.0(13) . . ?
C56B C57B C60B 112.4(14) . . ?
C59B C57B C58B 109.1(12) . . ?
C59B C57B C60B 109.5(13) . . ?
C60B C57B C58B 110.0(14) . . ?
O25B C61B O26B 123.2(6) . . ?
O25B C61B C62B 117.5(5) . . ?
O26B C61B C62B 119.0(5) . . ?
C61B C62B C63B 109.8(6) . . ?
C64B C62B C61B 106.0(6) . . ?
C64B C62B C63B 109.4(7) . . ?
C65B C62B C61B 110.4(5) . . ?
C65B C62B C63B 110.6(7) . . ?
C65B C62B C64B 110.5(7) . . ?
O27B C66B O28B 122.7(6) . . ?
O27B C66B C67B 118.6(5) . . ?
O28B C66B C67B 118.7(6) . . ?
C66B C67B C69B 106.5(6) . . ?
C66B C67B C70B 111.5(5) . . ?
C68B C67B C66B 108.8(6) . . ?
C68B C67B C69B 109.6(6) . . ?
C68B C67B C70B 110.7(6) . . ?
C70B C67B C69B 109.7(6) . . ?
O29B C71B Th1B 62.8(3) . . ?
O29B C71B C72B 121.8(7) . . ?
O30B C71B Th1B 56.4(4) . . ?
O30B C71B O29B 119.1(6) . . ?
O30B C71B C72B 119.0(7) . . ?
C72B C71B Th1B 175.0(6) . . ?
C73B C72B C71B 106.0(6) . . ?
C73B C72B C75B 109.0(9) . . ?
C74B C72B C71B 111.3(8) . . ?
C74B C72B C73B 111.5(8) . . ?
C74B C72B C75B 110.0(9) . . ?
C75B C72B C71B 108.9(7) . . ?
S1B O31B Th1B 160.3(3) . . ?
O31B S1B C76B 105.0(3) . . ?
O31B S1B C77B 104.9(4) . . ?
C77B S1B C76B 97.8(4) . . ?
C1D O1D C4D 94.8(12) . . ?
O1D C1D C2D 114.6(14) . . ?
C3D C2D C1D 101.9(15) . . ?
C4D C3D C2D 105.5(15) . . ?
C3D C4D O1D 112.9(14) . . ?
C5D O2D C8D 96.1(15) . . ?
C6D C5D O2D 115.4(19) . . ?
C7D C6D C5D 105.3(19) . . ?
C6D C7D C8D 108.5(18) . . ?
C7D C8D O2D 110.1(17) . . ?
C9D O3D C12D 95.0(19) . . ?
C10D C9D O3D 113(3) . . ?
C9D C10D C11D 101(3) . . ?
C12D C11D C10D 104(2) . . ?
C11D C12D O3D 109(2) . . ?
O1E C1E C2E 113.4(13) . . ?
O2E C1E O1E 120.5(16) . . ?
O2E C1E C2E 124.4(16) . . ?
C1E C2E C4E 109.1(16) . . ?
C3E C2E C1E 112.4(15) . . ?
C3E C2E C4E 114.0(18) . . ?
C3E C2E C5E 106.8(16) . . ?
C5E C2E C1E 106.5(14) . . ?
C5E C2E C4E 107.6(18) . . ?
O3E C6E C7E 114.6(12) . . ?
O4E C6E O3E 119.3(12) . . ?
O4E C6E C7E 126.1(12) . . ?
C6E C7E C9E 107.0(11) . . ?
C8E C7E C6E 108.0(11) . . ?
C8E C7E C9E 112.0(13) . . ?
C8E C7E C10E 110.5(13) . . ?
C10E C7E C6E 107.5(11) . . ?
C10E C7E C9E 111.6(13) . . ?
N1F C1F C2F 175(2) . . ?
N2F C3F C4F 178.3(12) . . ?
N3F C5F C6F 176.7(16) . . ?
N4F C7F C8F 177.9(11) . . ?
C1 C2A C3A 113.3(10) . . ?
C1 C2A C4A 100.1(11) . . ?
C3A C2A C4A 102.9(12) . . ?
C5A C2A C1 110.3(12) . . ?
C5A C2A C3A 116.9(13) . . ?
C5A C2A C4A 111.8(12) . . ?
C6 C7A C9A 103.9(10) . . ?
C6 C7A C10A 113.6(10) . . ?
C8A C7A C6 109.2(11) . . ?
C8A C7A C9A 110.6(12) . . ?
C8A C7A C10A 113.6(13) . . ?
C10A C7A C9A 105.4(12) . . ?
C11 C12A C13A 106.2(7) . . ?
C11 C12A C15A 110.2(6) . . ?
C14A C12A C11 109.6(8) . . ?
C14A C12A C13A 109.4(8) . . ?
C14A C12A C15A 115.9(8) . . ?
C15A C12A C13A 105.0(8) . . ?
C16 C17A C18A 103.1(9) . . ?
C16 C17A C19A 112.8(9) . . ?
C19A C17A C18A 106.9(10) . . ?
C20A C17A C16 112.8(9) . . ?
C20A C17A C18A 111.1(10) . . ?
C20A C17A C19A 109.8(11) . . ?
C31 C32A C33A 109.7(10) . . ?
C31 C32A C34A 101.7(9) . . ?
C31 C32A C35A 113.1(10) . . ?
C33A C32A C34A 107.5(11) . . ?
C35A C32A C33A 110.3(11) . . ?
C35A C32A C34A 114.1(12) . . ?
C38A C37A C36 102.4(11) . . ?
C39A C37A C36 113.1(10) . . ?
C39A C37A C38A 107.9(12) . . ?
C39A C37A C40A 111.9(13) . . ?
C40A C37A C36 109.1(11) . . ?
C40A C37A C38A 112.2(13) . . ?
C41 C42A C43A 101.9(8) . . ?
C41 C42A C45A 108.9(9) . . ?
C44A C42A C41 119.1(8) . . ?
C44A C42A C43A 107.6(11) . . ?
C44A C42A C45A 116.2(11) . . ?
C45A C42A C43A 100.2(10) . . ?
C46 C47A C48A 106.6(10) . . ?
C49A C47A C46 105.0(11) . . ?
C49A C47A C48A 105.0(12) . . ?
C50A C47A C46 109.6(11) . . ?
C50A C47A C48A 113.5(13) . . ?
C50A C47A C49A 116.4(14) . . ?
C56 C57A C59A 104.9(10) . . ?
C56 C57A C60A 109.9(10) . . ?
C58A C57A C56 116.4(11) . . ?
C58A C57A C59A 110.7(13) . . ?
C58A C57A C60A 112.9(13) . . ?
C60A C57A C59A 100.7(12) . . ?
C66 C67A C68A 102.8(7) . . ?
C66 C67A C70A 109.0(8) . . ?
C69A C67A C66 111.7(8) . . ?
C69A C67A C68A 111.6(9) . . ?
C69A C67A C70A 111.0(9) . . ?
C70A C67A C68A 110.5(9) . . ?
C6B C7C C8C 105.0(12) . . ?
C6B C7C C9C 112.0(12) . . ?
C9C C7C C8C 101.1(13) . . ?
C10C C7C C6B 115.6(13) . . ?
C10C C7C C8C 109.5(14) . . ?
C10C C7C C9C 112.4(14) . . ?
C11B C12C C14C 109.8(10) . . ?
C11B C12C C15C 104.4(9) . . ?
C13C C12C C11B 109.8(9) . . ?
C13C C12C C14C 110.5(12) . . ?
C13C C12C C15C 113.5(12) . . ?
C14C C12C C15C 108.7(11) . . ?
C16B C17C C18C 101.4(10) . . ?
C16B C17C C20C 112.6(10) . . ?
C19C C17C C16B 115.0(10) . . ?
C19C C17C C18C 107.1(12) . . ?
C19C C17C C20C 111.4(12) . . ?
C20C C17C C18C 108.4(12) . . ?
C21B C22C C25C 102.0(9) . . ?
C23C C22C C21B 113.0(10) . . ?
C23C C22C C25C 104.2(12) . . ?
C24C C22C C21B 116.6(11) . . ?
C24C C22C C23C 113.2(12) . . ?
C24C C22C C25C 106.0(13) . . ?
C31B C32C C33C 108.6(10) . . ?
C31B C32C C35C 107.5(10) . . ?
C33C C32C C35C 105.6(11) . . ?
C34C C32C C31B 114.3(10) . . ?
C34C C32C C33C 112.0(12) . . ?
C34C C32C C35C 108.3(12) . . ?
C36B C37C C38C 103.0(8) . . ?
C39C C37C C36B 112.6(9) . . ?
C39C C37C C38C 109.8(9) . . ?
C39C C37C C40C 113.1(11) . . ?
C40C C37C C36B 109.5(9) . . ?
C40C C37C C38C 108.3(10) . . ?
C41B C42C C44C 103.2(10) . . ?
C41B C42C C45C 108.2(10) . . ?
C43C C42C C41B 116.5(10) . . ?
C43C C42C C44C 112.4(13) . . ?
C43C C42C C45C 111.6(13) . . ?
C44C C42C C45C 103.8(12) . . ?
C46B C47C C49C 109.7(9) . . ?
C46B C47C C50C 107.9(9) . . ?
C48C C47C C46B 113.1(9) . . ?
C48C C47C C49C 106.3(11) . . ?
C48C C47C C50C 113.7(11) . . ?
C50C C47C C49C 106.0(10) . . ?
C51B C52C C54C 103.2(10) . . ?
C53C C52C C51B 107.0(11) . . ?
C53C C52C C54C 106.4(13) . . ?
C55C C52C C51B 113.0(11) . . ?
C55C C52C C53C 116.7(14) . . ?
C55C C52C C54C 109.5(13) . . ?
C58C C57C C56B 110.4(13) . . ?
C58C C57C C59C 109.9(13) . . ?
C58C C57C C60C 114.4(15) . . ?
C59C C57C C56B 107.4(13) . . ?
C59C C57C C60C 109.4(13) . . ?
C60C C57C C56B 105.0(14) . . ?

_olex2_date_sample_data_collection 2016-01-30
_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 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.759
