# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1967093'
loop_
_audit_author_name
_audit_author_address
'Yuyang Dong'
;Harvard Univerisity
United States of America
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H74 Cl2 Cr2 F10 N4'
_chemical_formula_sum            'C76 H74 Cl2 Cr2 F10 N4'
_chemical_formula_weight         1408.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.8112(15)
_cell_length_b                   18.2465(18)
_cell_length_c                   23.607(2)
_cell_angle_alpha                78.927(3)
_cell_angle_beta                 87.544(3)
_cell_angle_gamma                81.311(3)
_cell_volume                     6606.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10616
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.7

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             2920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.486
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADBAS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I/mS microfocus tube'
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62138
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         25.091
_diffrn_reflns_theta_full        25.091
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             23283
_reflns_number_gt                11742
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23283
_refine_ls_number_parameters     1798
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.85430(5) -0.17507(4) 0.46369(3) 0.0166(2) Uani 1 1 d D . . . .
Cr2 Cr 0.97711(5) -0.19477(4) 0.33699(3) 0.01510(19) Uani 1 1 d D . . . .
Cl1 Cl 0.99625(7) -0.16293(7) 0.42866(5) 0.0253(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8368(3) -0.2145(4) 0.37461(17) 0.0225(10) Uani 0.777(15) 1 d D . P A 1
Cl2A Cl 0.8551(8) -0.2425(9) 0.3854(5) 0.0225(10) Uani 0.223(15) 1 d D . P A 2
F1 F 0.62454(18) 0.08509(16) 0.51384(12) 0.0387(8) Uani 1 1 d . . . . .
F2 F 0.56042(19) 0.22052(17) 0.45191(14) 0.0501(9) Uani 1 1 d . . . . .
F3 F 0.5883(2) 0.25270(17) 0.33681(13) 0.0490(9) Uani 1 1 d . . . . .
F4 F 0.6874(2) 0.14953(16) 0.28354(12) 0.0416(8) Uani 1 1 d . . . . .
F5 F 0.75264(18) 0.01439(15) 0.34534(11) 0.0318(7) Uani 1 1 d . . . . .
F6 F 0.87763(19) 0.04804(16) 0.26078(11) 0.0403(8) Uani 1 1 d . . . . .
F7 F 0.8233(2) 0.18240(17) 0.19270(12) 0.0521(10) Uani 1 1 d . . . . .
F8 F 0.8523(2) 0.20161(16) 0.07722(12) 0.0422(8) Uani 1 1 d . . . . .
F9 F 0.93262(17) 0.08472(15) 0.03013(11) 0.0286(7) Uani 1 1 d . . . . .
F10 F 0.98531(16) -0.04924(14) 0.09711(10) 0.0241(7) Uani 1 1 d . . . . .
N1 N 0.8513(2) -0.1023(2) 0.51900(15) 0.0163(9) Uani 1 1 d . . . . .
N2 N 0.7269(2) -0.1672(2) 0.48049(15) 0.0175(9) Uani 1 1 d . . . . .
N3 N 0.9465(2) -0.2095(2) 0.25763(15) 0.0169(9) Uani 1 1 d . . . . .
N4 N 1.0714(2) -0.1408(2) 0.29427(14) 0.0135(9) Uani 1 1 d . . . . .
C1 C 0.9050(3) -0.0859(3) 0.55582(19) 0.0162(11) Uani 1 1 d . . . . .
C2 C 0.8933(3) -0.0073(3) 0.5555(2) 0.0223(12) Uani 1 1 d . . . . .
H2 H 0.9232 0.0179 0.5782 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8311(3) 0.0252(3) 0.5166(2) 0.0205(12) Uani 1 1 d . . . . .
H3 H 0.8107 0.0776 0.5060 0.025 Uiso 1 1 calc R U . . .
C4 C 0.8026(3) -0.0339(3) 0.49495(19) 0.0183(11) Uani 1 1 d . . . . .
C5 C 0.7301(3) -0.0308(3) 0.46232(19) 0.0188(11) Uani 1 1 d . . . . .
C6 C 0.6891(3) -0.0937(3) 0.45798(19) 0.0197(12) Uani 1 1 d . . . . .
C7 C 0.6046(3) -0.0952(3) 0.4418(2) 0.0260(13) Uani 1 1 d . . . . .
H7 H 0.5650 -0.0535 0.4242 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5911(3) -0.1688(3) 0.4566(2) 0.0308(14) Uani 1 1 d . . . . .
H8 H 0.5395 -0.1874 0.4516 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6677(3) -0.2125(3) 0.4807(2) 0.0240(12) Uani 1 1 d D . . . .
C10 C 0.9662(3) -0.1466(3) 0.59275(19) 0.0180(11) Uani 1 1 d . . . . .
C11 C 1.0587(3) -0.1421(3) 0.57191(19) 0.0232(12) Uani 1 1 d . . . . .
H11A H 1.0735 -0.0919 0.5741 0.028 Uiso 1 1 calc R U . . .
H11B H 1.0646 -0.1485 0.5311 0.028 Uiso 1 1 calc R U . . .
C12 C 0.9456(3) -0.2264(3) 0.5915(2) 0.0261(13) Uani 1 1 d . . . . .
H12A H 0.8862 -0.2302 0.6055 0.031 Uiso 1 1 calc R U . . .
H12B H 0.9499 -0.2351 0.5512 0.031 Uiso 1 1 calc R U . . .
C13 C 0.9588(3) -0.1346(3) 0.6560(2) 0.0283(13) Uani 1 1 d . . . . .
H13A H 0.9721 -0.0838 0.6579 0.034 Uiso 1 1 calc R U . . .
H13B H 0.8996 -0.1378 0.6706 0.034 Uiso 1 1 calc R U . . .
C14 C 1.0215(3) -0.1952(3) 0.6939(2) 0.0341(14) Uani 1 1 d . . . . .
H14 H 1.0164 -0.1868 0.7346 0.041 Uiso 1 1 calc R U . . .
C15 C 1.1125(3) -0.1903(3) 0.6722(2) 0.0333(14) Uani 1 1 d . . . . .
H15A H 1.1527 -0.2285 0.6972 0.040 Uiso 1 1 calc R U . . .
H15B H 1.1271 -0.1397 0.6734 0.040 Uiso 1 1 calc R U . . .
C16 C 1.1208(3) -0.2044(3) 0.6096(2) 0.0262(13) Uani 1 1 d . . . . .
H16 H 1.1808 -0.2015 0.5952 0.031 Uiso 1 1 calc R U . . .
C17 C 1.0981(3) -0.2818(3) 0.6071(2) 0.0326(14) Uani 1 1 d . . . . .
H17A H 1.1033 -0.2902 0.5668 0.039 Uiso 1 1 calc R U . . .
H17B H 1.1382 -0.3214 0.6310 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0073(3) -0.2867(3) 0.6292(2) 0.0322(14) Uani 1 1 d . . . . .
H18 H 0.9927 -0.3378 0.6276 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9983(3) -0.2737(3) 0.6918(2) 0.0369(15) Uani 1 1 d . . . . .
H19A H 1.0370 -0.3131 0.7170 0.044 Uiso 1 1 calc R U . . .
H19B H 0.9388 -0.2767 0.7059 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6791(8) -0.2935(4) 0.5109(6) 0.021(2) Uani 0.723(4) 1 d D . P B 1
C21 C 0.7681(4) -0.3325(3) 0.4944(3) 0.0244(16) Uani 0.723(4) 1 d D . P B 1
H21A H 0.7711 -0.3318 0.4523 0.029 Uiso 0.723(4) 1 calc R U P B 1
H21B H 0.8131 -0.3048 0.5040 0.029 Uiso 0.723(4) 1 calc R U P B 1
C22 C 0.6112(4) -0.3350(3) 0.4946(3) 0.0190(15) Uani 0.723(4) 1 d D . P B 1
H22A H 0.6135 -0.3334 0.4524 0.023 Uiso 0.723(4) 1 calc R U P B 1
H22B H 0.5540 -0.3102 0.5048 0.023 Uiso 0.723(4) 1 calc R U P B 1
C23 C 0.6758(4) -0.2943(3) 0.5760(3) 0.0224(15) Uani 0.723(4) 1 d D . P B 1
H23A H 0.6192 -0.2692 0.5871 0.027 Uiso 0.723(4) 1 calc R U P B 1
H23B H 0.7203 -0.2665 0.5862 0.027 Uiso 0.723(4) 1 calc R U P B 1
C24 C 0.6911(5) -0.3767(4) 0.6086(3) 0.0279(18) Uani 0.723(4) 1 d D . P B 1
H24 H 0.6885 -0.3782 0.6512 0.034 Uiso 0.723(4) 1 calc R U P B 1
C25 C 0.7789(5) -0.4150(5) 0.5913(3) 0.034(2) Uani 0.723(4) 1 d D . P B 1
H25A H 0.8241 -0.3880 0.6017 0.040 Uiso 0.723(4) 1 calc R U P B 1
H25B H 0.7892 -0.4677 0.6127 0.040 Uiso 0.723(4) 1 calc R U P B 1
C26 C 0.7834(5) -0.4145(4) 0.5275(4) 0.030(2) Uani 0.723(4) 1 d D . P B 1
H26 H 0.8410 -0.4396 0.5169 0.037 Uiso 0.723(4) 1 calc R U P B 1
C27 C 0.7140(5) -0.4561(4) 0.5109(3) 0.0260(19) Uani 0.723(4) 1 d D . P B 1
H27A H 0.7231 -0.5093 0.5314 0.031 Uiso 0.723(4) 1 calc R U P B 1
H27B H 0.7173 -0.4558 0.4689 0.031 Uiso 0.723(4) 1 calc R U P B 1
C28 C 0.6256(4) -0.4178(4) 0.5268(3) 0.0203(17) Uani 0.723(4) 1 d D . P B 1
H28 H 0.5802 -0.4453 0.5163 0.024 Uiso 0.723(4) 1 calc R U P B 1
C29 C 0.6218(5) -0.4183(5) 0.5915(4) 0.030(2) Uani 0.723(4) 1 d D . P B 1
H29A H 0.6300 -0.4711 0.6129 0.036 Uiso 0.723(4) 1 calc R U P B 1
H29B H 0.5648 -0.3937 0.6022 0.036 Uiso 0.723(4) 1 calc R U P B 1
C20A C 0.697(2) -0.2986(9) 0.5051(14) 0.021(2) Uani 0.277(4) 1 d D . P B 2
C21A C 0.6281(10) -0.3284(9) 0.5524(7) 0.0244(16) Uani 0.277(4) 1 d D . P B 2
H21C H 0.6239 -0.2973 0.5827 0.029 Uiso 0.277(4) 1 calc R U P B 2
H21D H 0.5716 -0.3190 0.5336 0.029 Uiso 0.277(4) 1 calc R U P B 2
C22A C 0.7838(9) -0.3242(8) 0.5370(7) 0.0190(15) Uani 0.277(4) 1 d D . P B 2
H22C H 0.8305 -0.3125 0.5089 0.023 Uiso 0.277(4) 1 calc R U P B 2
H22D H 0.7853 -0.2936 0.5672 0.023 Uiso 0.277(4) 1 calc R U P B 2
C23A C 0.6995(11) -0.3543(8) 0.4614(6) 0.0224(15) Uani 0.277(4) 1 d D . P B 2
H23C H 0.6438 -0.3450 0.4417 0.027 Uiso 0.277(4) 1 calc R U P B 2
H23D H 0.7441 -0.3429 0.4316 0.027 Uiso 0.277(4) 1 calc R U P B 2
C24A C 0.7180(13) -0.4380(11) 0.4894(8) 0.0279(18) Uani 0.277(4) 1 d D . P B 2
H24A H 0.7184 -0.4692 0.4589 0.034 Uiso 0.277(4) 1 calc R U P B 2
C25A C 0.6488(13) -0.4589(12) 0.5349(8) 0.034(2) Uani 0.277(4) 1 d D . P B 2
H25C H 0.5925 -0.4498 0.5160 0.040 Uiso 0.277(4) 1 calc R U P B 2
H25D H 0.6613 -0.5134 0.5518 0.040 Uiso 0.277(4) 1 calc R U P B 2
C26A C 0.6446(13) -0.4135(13) 0.5827(10) 0.030(2) Uani 0.277(4) 1 d D . P B 2
H26A H 0.5989 -0.4265 0.6119 0.037 Uiso 0.277(4) 1 calc R U P B 2
C27A C 0.7339(12) -0.4273(11) 0.6104(7) 0.0260(19) Uani 0.277(4) 1 d D . P B 2
H27C H 0.7334 -0.3958 0.6402 0.031 Uiso 0.277(4) 1 calc R U P B 2
H27D H 0.7471 -0.4808 0.6295 0.031 Uiso 0.277(4) 1 calc R U P B 2
C28A C 0.8028(12) -0.4083(10) 0.5656(8) 0.0203(17) Uani 0.277(4) 1 d D . P B 2
H28A H 0.8597 -0.4182 0.5847 0.024 Uiso 0.277(4) 1 calc R U P B 2
C29A C 0.8057(11) -0.4551(12) 0.5184(8) 0.030(2) Uani 0.277(4) 1 d D . P B 2
H29C H 0.8186 -0.5095 0.5353 0.036 Uiso 0.277(4) 1 calc R U P B 2
H29D H 0.8510 -0.4419 0.4896 0.036 Uiso 0.277(4) 1 calc R U P B 2
C30 C 0.6894(3) 0.0440(3) 0.4315(2) 0.0206(12) Uani 1 1 d . . . . .
C31 C 0.6410(3) 0.0995(3) 0.4561(2) 0.0312(13) Uani 1 1 d . . . . .
C32 C 0.6075(3) 0.1687(3) 0.4254(2) 0.0331(14) Uani 1 1 d . . . . .
C33 C 0.6227(3) 0.1849(3) 0.3672(2) 0.0331(14) Uani 1 1 d . . . . .
C34 C 0.6718(3) 0.1326(3) 0.3405(2) 0.0291(13) Uani 1 1 d . . . . .
C35 C 0.7044(3) 0.0645(3) 0.3719(2) 0.0226(12) Uani 1 1 d . . . . .
C36 C 0.9047(3) -0.2593(3) 0.23969(19) 0.0183(11) Uani 1 1 d . . . . .
C37 C 0.8530(3) -0.2224(3) 0.1916(2) 0.0240(12) Uani 1 1 d . . . . .
H37 H 0.8178 -0.2453 0.1707 0.029 Uiso 1 1 calc R U . . .
C38 C 0.8634(3) -0.1486(3) 0.1813(2) 0.0216(12) Uani 1 1 d . . . . .
H38 H 0.8355 -0.1100 0.1525 0.026 Uiso 1 1 calc R U . . .
C39 C 0.9229(3) -0.1397(2) 0.22117(18) 0.0147(11) Uani 1 1 d . . . . .
C40 C 0.9652(3) -0.0776(3) 0.22163(18) 0.0165(11) Uani 1 1 d . . . . .
C41 C 1.0375(3) -0.0772(2) 0.25392(18) 0.0149(11) Uani 1 1 d . . . . .
C42 C 1.0980(3) -0.0264(3) 0.24477(19) 0.0195(12) Uani 1 1 d . . . . .
H42 H 1.0912 0.0220 0.2204 0.023 Uiso 1 1 calc R U . . .
C43 C 1.1680(3) -0.0590(3) 0.27715(19) 0.0207(12) Uani 1 1 d . . . . .
H43 H 1.2190 -0.0379 0.2791 0.025 Uiso 1 1 calc R U . . .
C44 C 1.1503(3) -0.1307(3) 0.30761(18) 0.0170(11) Uani 1 1 d . . . . .
C45 C 0.9164(3) -0.3421(3) 0.2659(2) 0.0211(12) Uani 1 1 d . . . . .
C46 C 0.8311(3) -0.3660(3) 0.2905(2) 0.0304(13) Uani 1 1 d . . . . .
H46A H 0.8104 -0.3379 0.3215 0.037 Uiso 1 1 calc R U . . .
H46B H 0.7878 -0.3533 0.2597 0.037 Uiso 1 1 calc R U . . .
C47 C 0.9834(3) -0.3629(3) 0.3138(2) 0.0243(12) Uani 1 1 d . . . . .
H47A H 0.9650 -0.3345 0.3451 0.029 Uiso 1 1 calc R U . . .
H47B H 1.0388 -0.3486 0.2980 0.029 Uiso 1 1 calc R U . . .
C48 C 0.9480(3) -0.3875(3) 0.2182(2) 0.0302(13) Uani 1 1 d . . . . .
H48A H 0.9061 -0.3751 0.1866 0.036 Uiso 1 1 calc R U . . .
H48B H 1.0033 -0.3730 0.2021 0.036 Uiso 1 1 calc R U . . .
C49 C 0.9595(4) -0.4726(3) 0.2421(2) 0.0396(15) Uani 1 1 d . . . . .
H49 H 0.9798 -0.5012 0.2108 0.048 Uiso 1 1 calc R U . . .
C50 C 0.8725(4) -0.4939(3) 0.2667(3) 0.0483(17) Uani 1 1 d . . . . .
H50A H 0.8299 -0.4819 0.2355 0.058 Uiso 1 1 calc R U . . .
H50B H 0.8786 -0.5488 0.2823 0.058 Uiso 1 1 calc R U . . .
C51 C 0.8418(4) -0.4503(3) 0.3145(2) 0.0381(15) Uani 1 1 d . . . . .
H51 H 0.7856 -0.4646 0.3303 0.046 Uiso 1 1 calc R U . . .
C52 C 0.9076(4) -0.4697(3) 0.3632(2) 0.0461(17) Uani 1 1 d . . . . .
H52A H 0.9139 -0.5244 0.3796 0.055 Uiso 1 1 calc R U . . .
H52B H 0.8879 -0.4416 0.3944 0.055 Uiso 1 1 calc R U . . .
C53 C 0.9944(4) -0.4483(3) 0.3385(2) 0.0352(14) Uani 1 1 d . . . . .
H53 H 1.0378 -0.4610 0.3697 0.042 Uiso 1 1 calc R U . . .
C54 C 1.0244(4) -0.4904(3) 0.2902(2) 0.0405(15) Uani 1 1 d . . . . .
H54A H 1.0330 -0.5454 0.3057 0.049 Uiso 1 1 calc R U . . .
H54B H 1.0799 -0.4761 0.2746 0.049 Uiso 1 1 calc R U . . .
C55 C 1.2102(3) -0.1904(2) 0.34456(19) 0.0151(11) Uani 1 1 d . . . . .
C56 C 1.2254(3) -0.1688(3) 0.40317(18) 0.0176(11) Uani 1 1 d . . . . .
H56A H 1.2495 -0.1208 0.3965 0.021 Uiso 1 1 calc R U . . .
H56B H 1.1702 -0.1613 0.4242 0.021 Uiso 1 1 calc R U . . .
C57 C 1.2978(3) -0.2011(3) 0.31380(19) 0.0203(12) Uani 1 1 d . . . . .
H57A H 1.3217 -0.1530 0.3070 0.024 Uiso 1 1 calc R U . . .
H57B H 1.2902 -0.2144 0.2758 0.024 Uiso 1 1 calc R U . . .
C58 C 1.1765(3) -0.2666(2) 0.35627(19) 0.0173(11) Uani 1 1 d . . . . .
H58A H 1.1210 -0.2614 0.3772 0.021 Uiso 1 1 calc R U . . .
H58B H 1.1667 -0.2811 0.3190 0.021 Uiso 1 1 calc R U . . .
C59 C 1.2387(3) -0.3283(3) 0.39162(19) 0.0211(12) Uani 1 1 d . . . . .
H59 H 1.2146 -0.3769 0.3982 0.025 Uiso 1 1 calc R U . . .
C60 C 1.2507(3) -0.3060(3) 0.45027(19) 0.0243(12) Uani 1 1 d . . . . .
H60A H 1.1951 -0.3004 0.4711 0.029 Uiso 1 1 calc R U . . .
H60B H 1.2905 -0.3459 0.4743 0.029 Uiso 1 1 calc R U . . .
C61 C 1.2871(3) -0.2309(3) 0.43950(19) 0.0216(12) Uani 1 1 d . . . . .
H61 H 1.2955 -0.2164 0.4774 0.026 Uiso 1 1 calc R U . . .
C62 C 1.3731(3) -0.2406(3) 0.4080(2) 0.0265(13) Uani 1 1 d . . . . .
H62A H 1.4136 -0.2800 0.4319 0.032 Uiso 1 1 calc R U . . .
H62B H 1.3973 -0.1926 0.4015 0.032 Uiso 1 1 calc R U . . .
C63 C 1.3609(3) -0.2635(3) 0.3497(2) 0.0260(13) Uani 1 1 d . . . . .
H63 H 1.4171 -0.2692 0.3287 0.031 Uiso 1 1 calc R U . . .
C64 C 1.3246(3) -0.3378(3) 0.3601(2) 0.0264(13) Uani 1 1 d . . . . .
H64A H 1.3171 -0.3529 0.3227 0.032 Uiso 1 1 calc R U . . .
H64B H 1.3648 -0.3779 0.3835 0.032 Uiso 1 1 calc R U . . .
C65 C 0.9338(3) -0.0054(3) 0.1821(2) 0.0180(11) Uani 1 1 d . . . . .
C66 C 0.9454(3) 0.0073(3) 0.1221(2) 0.0182(11) Uani 1 1 d . . . . .
C67 C 0.9185(3) 0.0748(3) 0.0872(2) 0.0204(12) Uani 1 1 d . . . . .
C68 C 0.8779(3) 0.1342(3) 0.1107(2) 0.0308(13) Uani 1 1 d . . . . .
C69 C 0.8639(3) 0.1250(3) 0.1698(2) 0.0315(14) Uani 1 1 d . . . . .
C70 C 0.8918(3) 0.0564(3) 0.2034(2) 0.0264(13) Uani 1 1 d . . . . .
Cr3 Cr 0.64049(4) 0.68094(4) 0.03849(3) 0.0151(2) Uani 1 1 d . . . . .
Cr4 Cr 0.51742(5) 0.70251(4) 0.16540(3) 0.01483(19) Uani 1 1 d . . . . .
Cl3 Cl 0.50478(7) 0.65426(7) 0.07872(5) 0.0249(3) Uani 1 1 d . . . . .
Cl4 Cl 0.64285(8) 0.74510(7) 0.11807(5) 0.0265(3) Uani 1 1 d . . . . .
F16 F 0.64565(18) 0.47517(16) 0.23954(11) 0.0347(8) Uani 1 1 d . . . . .
F17 F 0.71952(18) 0.34589(16) 0.30469(12) 0.0390(8) Uani 1 1 d . . . . .
F18 F 0.68897(18) 0.31734(15) 0.41979(12) 0.0371(8) Uani 1 1 d . . . . .
F19 F 0.58389(17) 0.42053(14) 0.46990(11) 0.0283(7) Uani 1 1 d . . . . .
F20 F 0.51124(16) 0.55041(14) 0.40522(10) 0.0214(6) Uani 1 1 d . . . . .
N5 N 0.7673(2) 0.6840(2) 0.02191(15) 0.0159(9) Uani 1 1 d . . . . .
N6 N 0.6530(2) 0.6048(2) -0.01442(15) 0.0171(9) Uani 1 1 d . . . . .
N7 N 0.4278(2) 0.6434(2) 0.20835(15) 0.0146(9) Uani 1 1 d . . . . .
N8 N 0.5456(2) 0.7205(2) 0.24483(15) 0.0147(9) Uani 1 1 d . . . . .
C02G C 0.5595(3) 0.8572(3) 0.2401(2) 0.0203(12) Uani 1 1 d . . . . .
C03V C 0.4783(3) 0.9578(3) 0.1660(2) 0.0316(14) Uani 1 1 d . . . . .
H03V H 0.4367 0.9673 0.1337 0.038 Uiso 1 1 calc R U . . .
C03Y C 0.4939(3) 0.8733(2) 0.1910(2) 0.0232(12) Uani 1 1 d . . . . .
H03A H 0.5159 0.8451 0.1602 0.028 Uiso 1 1 calc R U . . .
H03B H 0.4394 0.8561 0.2061 0.028 Uiso 1 1 calc R U . . .
C04A C 0.5219(3) 0.9012(3) 0.2870(2) 0.0304(13) Uani 1 1 d . . . . .
H04A H 0.4680 0.8833 0.3025 0.036 Uiso 1 1 calc R U . . .
H04B H 0.5627 0.8922 0.3191 0.036 Uiso 1 1 calc R U . . .
C04B C 0.5044(4) 0.9856(3) 0.2620(2) 0.0381(15) Uani 1 1 d . . . . .
H04C H 0.4808 1.0135 0.2930 0.046 Uiso 1 1 calc R U . . .
C04C C 0.5615(4) 0.9845(3) 0.1428(2) 0.0400(16) Uani 1 1 d . . . . .
H04D H 0.5851 0.9567 0.1121 0.048 Uiso 1 1 calc R U . . .
H04E H 0.5508 1.0389 0.1257 0.048 Uiso 1 1 calc R U . . .
C04H C 0.6254(4) 0.9713(3) 0.1906(3) 0.0429(16) Uani 1 1 d . . . . .
H04H H 0.6799 0.9896 0.1752 0.051 Uiso 1 1 calc R U . . .
C04J C 0.5892(4) 1.0126(3) 0.2387(3) 0.0512(18) Uani 1 1 d . . . . .
H04F H 0.5791 1.0677 0.2236 0.061 Uiso 1 1 calc R U . . .
H04G H 0.6308 1.0028 0.2703 0.061 Uiso 1 1 calc R U . . .
C041 C 0.4407(4) 1.0014(3) 0.2128(2) 0.0377(15) Uani 1 1 d . . . . .
H04I H 0.4303 1.0562 0.1968 0.045 Uiso 1 1 calc R U . . .
H04J H 0.3855 0.9851 0.2273 0.045 Uiso 1 1 calc R U . . .
C042 C 0.6429(3) 0.8854(3) 0.2158(2) 0.0331(14) Uani 1 1 d . . . . .
H04K H 0.6666 0.8577 0.1851 0.040 Uiso 1 1 calc R U . . .
H04L H 0.6856 0.8757 0.2468 0.040 Uiso 1 1 calc R U . . .
C71 C 0.3532(3) 0.6261(2) 0.19274(18) 0.0131(11) Uani 1 1 d . . . . .
C72 C 0.3452(3) 0.5505(3) 0.21986(19) 0.0204(12) Uani 1 1 d . . . . .
H72 H 0.2991 0.5241 0.2157 0.024 Uiso 1 1 calc R U . . .
C73 C 0.4161(3) 0.5228(3) 0.25307(19) 0.0188(11) Uani 1 1 d . . . . .
H73 H 0.4290 0.4736 0.2756 0.023 Uiso 1 1 calc R U . . .
C74 C 0.4664(3) 0.5815(2) 0.24748(19) 0.0153(11) Uani 1 1 d . . . . .
C75 C 0.5362(3) 0.5872(3) 0.28081(19) 0.0165(11) Uani 1 1 d . . . . .
C76 C 0.5707(3) 0.6526(3) 0.28279(19) 0.0163(11) Uani 1 1 d . . . . .
C77 C 0.6218(3) 0.6662(3) 0.3262(2) 0.0242(12) Uani 1 1 d . . . . .
H77 H 0.6497 0.6295 0.3562 0.029 Uiso 1 1 calc R U . . .
C78 C 0.6235(3) 0.7420(3) 0.3167(2) 0.0267(13) Uani 1 1 d . . . . .
H78 H 0.6509 0.7683 0.3399 0.032 Uiso 1 1 calc R U . . .
C79 C 0.5770(3) 0.7743(3) 0.2658(2) 0.0192(11) Uani 1 1 d . . . . .
C80 C 0.2885(3) 0.6837(2) 0.15659(19) 0.0160(11) Uani 1 1 d . . . . .
C81 C 0.2719(3) 0.6609(3) 0.09890(19) 0.0199(11) Uani 1 1 d . . . . .
H81A H 0.3257 0.6568 0.0759 0.024 Uiso 1 1 calc R U . . .
H81B H 0.2519 0.6110 0.1065 0.024 Uiso 1 1 calc R U . . .
C82 C 0.3169(3) 0.7619(2) 0.14372(19) 0.0161(11) Uani 1 1 d . . . . .
H82A H 0.3278 0.7772 0.1804 0.019 Uiso 1 1 calc R U . . .
H82B H 0.3709 0.7597 0.1209 0.019 Uiso 1 1 calc R U . . .
C83 C 0.2030(3) 0.6884(3) 0.19071(19) 0.0207(12) Uani 1 1 d . . . . .
H83A H 0.1831 0.6385 0.1981 0.025 Uiso 1 1 calc R U . . .
H83B H 0.2118 0.7020 0.2285 0.025 Uiso 1 1 calc R U . . .
C84 C 0.1344(3) 0.7480(3) 0.1569(2) 0.0244(12) Uani 1 1 d . . . . .
H84 H 0.0797 0.7512 0.1797 0.029 Uiso 1 1 calc R U . . .
C85 C 0.1202(3) 0.7248(3) 0.0993(2) 0.0291(13) Uani 1 1 d . . . . .
H85A H 0.0994 0.6752 0.1066 0.035 Uiso 1 1 calc R U . . .
H85B H 0.0763 0.7624 0.0769 0.035 Uiso 1 1 calc R U . . .
C86 C 0.2042(3) 0.7198(3) 0.0649(2) 0.0215(12) Uani 1 1 d . . . . .
H86 H 0.1946 0.7047 0.0275 0.026 Uiso 1 1 calc R U . . .
C87 C 0.2350(3) 0.7971(3) 0.05275(19) 0.0233(12) Uani 1 1 d . . . . .
H87A H 0.2892 0.7945 0.0301 0.028 Uiso 1 1 calc R U . . .
H87B H 0.1917 0.8351 0.0301 0.028 Uiso 1 1 calc R U . . .
C88 C 0.2489(3) 0.8198(3) 0.11041(19) 0.0195(11) Uani 1 1 d . . . . .
H88 H 0.2690 0.8702 0.1028 0.023 Uiso 1 1 calc R U . . .
C89 C 0.1667(3) 0.8247(3) 0.1451(2) 0.0239(12) Uani 1 1 d . . . . .
H89A H 0.1230 0.8635 0.1236 0.029 Uiso 1 1 calc R U . . .
H89B H 0.1765 0.8397 0.1822 0.029 Uiso 1 1 calc R U . . .
C90 C 0.5744(3) 0.5161(3) 0.31955(19) 0.0165(11) Uani 1 1 d . . . . .
C91 C 0.5622(3) 0.5003(3) 0.3790(2) 0.0165(11) Uani 1 1 d . . . . .
C92 C 0.5984(3) 0.4348(3) 0.41277(19) 0.0191(11) Uani 1 1 d . . . . .
C93 C 0.6525(3) 0.3826(3) 0.3874(2) 0.0244(12) Uani 1 1 d . . . . .
C94 C 0.6669(3) 0.3961(3) 0.3291(2) 0.0243(12) Uani 1 1 d . . . . .
C95 C 0.6290(3) 0.4619(3) 0.2961(2) 0.0223(12) Uani 1 1 d . . . . .
C96 C 0.8171(3) 0.7366(3) 0.02564(19) 0.0190(11) Uani 1 1 d . . . . .
C97 C 0.8932(3) 0.7005(3) 0.0552(2) 0.0251(12) Uani 1 1 d . . . . .
H97 H 0.9384 0.7248 0.0646 0.030 Uiso 1 1 calc R U . . .
C98 C 0.8898(3) 0.6241(3) 0.0680(2) 0.0258(13) Uani 1 1 d . . . . .
H98 H 0.9320 0.5860 0.0875 0.031 Uiso 1 1 calc R U . . .
C99 C 0.8115(3) 0.6133(3) 0.04645(19) 0.0186(11) Uani 1 1 d . . . . .
C100 C 0.7831(3) 0.5465(3) 0.03981(19) 0.0227(12) Uani 1 1 d D . . . .
C101 C 0.7131(3) 0.5414(3) 0.00736(19) 0.0196(12) Uani 1 1 d . . . . .
C102 C 0.6966(3) 0.4800(3) -0.0162(2) 0.0276(13) Uani 1 1 d . . . . .
H102 H 0.7258 0.4298 -0.0075 0.033 Uiso 1 1 calc R U . . .
C103 C 0.6308(3) 0.5056(3) -0.0541(2) 0.0277(13) Uani 1 1 d . . . . .
H103 H 0.6071 0.4769 -0.0773 0.033 Uiso 1 1 calc R U . . .
C104 C 0.6043(3) 0.5831(3) -0.0523(2) 0.0228(12) Uani 1 1 d . . . . .
C105 C 0.7955(3) 0.8176(3) -0.00315(19) 0.0182(11) Uani 1 1 d . . . . .
C106 C 0.7938(3) 0.8714(3) 0.0399(2) 0.0270(13) Uani 1 1 d . . . . .
H10A H 0.7495 0.8607 0.0700 0.032 Uiso 1 1 calc R U . . .
H10B H 0.8499 0.8630 0.0591 0.032 Uiso 1 1 calc R U . . .
C107 C 0.7086(3) 0.8327(3) -0.0334(2) 0.0213(12) Uani 1 1 d . . . . .
H10C H 0.7094 0.7991 -0.0619 0.026 Uiso 1 1 calc R U . . .
H10D H 0.6628 0.8212 -0.0046 0.026 Uiso 1 1 calc R U . . .
C108 C 0.8646(3) 0.8363(3) -0.05008(19) 0.0224(12) Uani 1 1 d . . . . .
H10E H 0.9216 0.8267 -0.0320 0.027 Uiso 1 1 calc R U . . .
H10F H 0.8656 0.8031 -0.0788 0.027 Uiso 1 1 calc R U . . .
C109 C 0.8460(3) 0.9188(3) -0.0804(2) 0.0255(13) Uani 1 1 d . . . . .
H109 H 0.8915 0.9299 -0.1102 0.031 Uiso 1 1 calc R U . . .
C110 C 0.8447(3) 0.9701(3) -0.0365(2) 0.0292(13) Uani 1 1 d . . . . .
H11C H 0.8336 1.0236 -0.0563 0.035 Uiso 1 1 calc R U . . .
H11D H 0.9009 0.9615 -0.0176 0.035 Uiso 1 1 calc R U . . .
C111 C 0.7745(3) 0.9535(3) 0.0088(2) 0.0287(13) Uani 1 1 d . . . . .
H111 H 0.7736 0.9875 0.0374 0.034 Uiso 1 1 calc R U . . .
C112 C 0.6874(3) 0.9669(3) -0.0197(2) 0.0320(14) Uani 1 1 d . . . . .
H11E H 0.6740 1.0203 -0.0392 0.038 Uiso 1 1 calc R U . . .
H11F H 0.6424 0.9559 0.0099 0.038 Uiso 1 1 calc R U . . .
C113 C 0.6898(3) 0.9148(3) -0.0640(2) 0.0256(13) Uani 1 1 d . . . . .
H113 H 0.6329 0.9235 -0.0831 0.031 Uiso 1 1 calc R U . . .
C114 C 0.7589(3) 0.9316(3) -0.1098(2) 0.0277(13) Uani 1 1 d . . . . .
H11G H 0.7463 0.9845 -0.1304 0.033 Uiso 1 1 calc R U . . .
H11H H 0.7601 0.8981 -0.1382 0.033 Uiso 1 1 calc R U . . .
C115 C 0.5353(3) 0.6356(3) -0.08738(19) 0.0188(11) Uani 1 1 d . . . . .
C116 C 0.4474(3) 0.6138(3) -0.0666(2) 0.0387(15) Uani 1 1 d . . . . .
H11I H 0.4457 0.5606 -0.0694 0.046 Uiso 1 1 calc R U . . .
H11J H 0.4378 0.6187 -0.0257 0.046 Uiso 1 1 calc R U . . .
C117 C 0.5483(4) 0.6279(3) -0.1511(2) 0.0378(15) Uani 1 1 d . . . . .
H11K H 0.6045 0.6422 -0.1653 0.045 Uiso 1 1 calc R U . . .
H11L H 0.5479 0.5747 -0.1547 0.045 Uiso 1 1 calc R U . . .
C118 C 0.5357(3) 0.7177(3) -0.0837(2) 0.0304(13) Uani 1 1 d . . . . .
H11M H 0.5919 0.7326 -0.0973 0.036 Uiso 1 1 calc R U . . .
H11N H 0.5273 0.7240 -0.0430 0.036 Uiso 1 1 calc R U . . .
C119 C 0.4648(4) 0.7686(3) -0.1205(2) 0.0419(16) Uani 1 1 d . . . . .
H119 H 0.4660 0.8223 -0.1175 0.050 Uiso 1 1 calc R U . . .
C120 C 0.3784(4) 0.7466(4) -0.0992(3) 0.0559(19) Uani 1 1 d . . . . .
H12C H 0.3688 0.7526 -0.0585 0.067 Uiso 1 1 calc R U . . .
H12D H 0.3322 0.7797 -0.1227 0.067 Uiso 1 1 calc R U . . .
C121 C 0.3768(4) 0.6653(4) -0.1038(3) 0.0558(19) Uani 1 1 d . . . . .
H121 H 0.3200 0.6507 -0.0899 0.067 Uiso 1 1 calc R U . . .
C122 C 0.3905(4) 0.6568(4) -0.1662(3) 0.0555(19) Uani 1 1 d . . . . .
H12E H 0.3444 0.6895 -0.1901 0.067 Uiso 1 1 calc R U . . .
H12F H 0.3886 0.6038 -0.1696 0.067 Uiso 1 1 calc R U . . .
C123 C 0.4769(4) 0.6790(3) -0.1875(2) 0.0434(16) Uani 1 1 d . . . . .
H123 H 0.4858 0.6737 -0.2288 0.052 Uiso 1 1 calc R U . . .
C124 C 0.4787(4) 0.7603(3) -0.1824(2) 0.0406(15) Uani 1 1 d . . . . .
H12G H 0.5347 0.7752 -0.1965 0.049 Uiso 1 1 calc R U . . .
H12H H 0.4334 0.7937 -0.2065 0.049 Uiso 1 1 calc R U . . .
C125 C 0.8311(8) 0.4714(5) 0.0674(5) 0.024(2) Uani 0.441(12) 1 d DG U P C 1
C126 C 0.8855(8) 0.4239(6) 0.0378(3) 0.029(2) Uani 0.441(12) 1 d DG U P C 1
C127 C 0.9257(8) 0.3549(6) 0.0672(4) 0.038(2) Uani 0.441(12) 1 d DG U P C 1
C128 C 0.9115(8) 0.3333(5) 0.1262(5) 0.036(2) Uani 0.441(12) 1 d DG U P C 1
C129 C 0.8571(10) 0.3808(8) 0.1557(4) 0.026(2) Uani 0.441(12) 1 d DG U P C 1
C130 C 0.8169(9) 0.4498(7) 0.1263(5) 0.0175(14) Uani 0.441(12) 1 d DG U P C 1
F11 F 0.8992(8) 0.4422(6) -0.0186(3) 0.047(3) Uani 0.441(12) 1 d D U P C 1
F12 F 0.9768(9) 0.3088(6) 0.0396(4) 0.076(4) Uani 0.441(12) 1 d D U P C 1
F13 F 0.9486(11) 0.2671(8) 0.1553(10) 0.053(4) Uani 0.441(12) 1 d D U P C 1
F14 F 0.8445(16) 0.352(2) 0.2114(7) 0.032(4) Uani 0.441(12) 1 d D U P C 1
F15 F 0.7603(9) 0.4906(8) 0.1546(8) 0.023(3) Uani 0.441(12) 1 d D U P C 1
C225 C 0.8375(6) 0.4739(4) 0.0705(4) 0.0219(19) Uani 0.559(12) 1 d DG U P C 2
C226 C 0.9118(6) 0.4415(5) 0.0459(3) 0.031(2) Uani 0.559(12) 1 d DG U P C 2
C227 C 0.9581(5) 0.3752(5) 0.0752(4) 0.034(2) Uani 0.559(12) 1 d DG U P C 2
C228 C 0.9300(6) 0.3412(4) 0.1291(4) 0.030(2) Uani 0.559(12) 1 d DG U P C 2
C229 C 0.8557(7) 0.3737(6) 0.1537(3) 0.0266(19) Uani 0.559(12) 1 d DG U P C 2
C230 C 0.8094(6) 0.4400(6) 0.1244(5) 0.0175(14) Uani 0.559(12) 1 d DG U P C 2
F11A F 0.9384(6) 0.4706(5) -0.0061(3) 0.056(3) Uani 0.559(12) 1 d D U P C 2
F12A F 1.0269(6) 0.3417(5) 0.0514(3) 0.072(3) Uani 0.559(12) 1 d D U P C 2
F13A F 0.9764(7) 0.2774(7) 0.1560(8) 0.041(3) Uani 0.559(12) 1 d D U P C 2
F14A F 0.8261(13) 0.3465(17) 0.2065(6) 0.039(4) Uani 0.559(12) 1 d D U P C 2
F15A F 0.7430(7) 0.4725(7) 0.1495(6) 0.026(3) Uani 0.559(12) 1 d D U P C 2
C1S C 0.6482(5) -0.0753(4) 0.6086(3) 0.061(2) Uani 1 1 d . . . . .
H1S H 0.6483 -0.0475 0.5702 0.073 Uiso 1 1 calc R U . . .
C2S C 0.7067(4) -0.0660(3) 0.6472(3) 0.0528(18) Uani 1 1 d . . . . .
H2S H 0.7460 -0.0311 0.6355 0.063 Uiso 1 1 calc R U . . .
C3S C 0.7088(4) -0.1068(4) 0.7027(3) 0.0494(17) Uani 1 1 d . . . . .
H3S H 0.7492 -0.1001 0.7292 0.059 Uiso 1 1 calc R U . . .
C4S C 0.6529(4) -0.1565(4) 0.7191(3) 0.0569(19) Uani 1 1 d . . . . .
H4S H 0.6554 -0.1863 0.7568 0.068 Uiso 1 1 calc R U . . .
C5S C 0.5915(5) -0.1640(4) 0.6805(3) 0.065(2) Uani 1 1 d . . . . .
H5S H 0.5506 -0.1971 0.6929 0.078 Uiso 1 1 calc R U . . .
C6S C 0.5900(5) -0.1237(4) 0.6247(3) 0.069(2) Uani 1 1 d . . . . .
H6S H 0.5493 -0.1296 0.5980 0.082 Uiso 1 1 calc R U . . .
C7S C 0.7902(5) -0.3210(4) 0.7726(3) 0.066(2) Uani 1 1 d . . . . .
H7S H 0.7780 -0.2869 0.7371 0.080 Uiso 1 1 calc R U . . .
C8S C 0.7915(6) -0.2946(4) 0.8227(4) 0.091(3) Uani 1 1 d . . . . .
H8S H 0.7762 -0.2422 0.8229 0.109 Uiso 1 1 calc R U . . .
C9S C 0.8152(6) -0.3446(5) 0.8735(3) 0.092(3) Uani 1 1 d . . . . .
H9S H 0.8196 -0.3256 0.9079 0.111 Uiso 1 1 calc R U . . .
C10S C 0.8322(4) -0.4190(4) 0.8749(3) 0.0557(19) Uani 1 1 d . . . . .
H10S H 0.8453 -0.4532 0.9102 0.067 Uiso 1 1 calc R U . . .
C11S C 0.8301(4) -0.4450(4) 0.8237(3) 0.0555(18) Uani 1 1 d . . . . .
H11S H 0.8451 -0.4972 0.8231 0.067 Uiso 1 1 calc R U . . .
C12S C 0.8062(4) -0.3950(4) 0.7739(3) 0.0496(17) Uani 1 1 d . . . . .
H12S H 0.8010 -0.4137 0.7395 0.059 Uiso 1 1 calc R U . . .


_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 N2 2.025(4) . ?
Cr1 N1 2.028(4) . ?
Cr1 Cl1 2.3856(13) . ?
Cr1 Cl2 2.389(2) . ?
Cr1 Cl2A 2.407(9) . ?
Cr2 N3 2.031(4) . ?
Cr2 N4 2.036(4) . ?
Cr2 Cl1 2.3884(13) . ?
Cr2 Cl2A 2.392(9) . ?
Cr2 Cl2 2.406(2) . ?
F1 C31 1.358(5) . ?
F2 C32 1.346(5) . ?
F3 C33 1.352(5) . ?
F4 C34 1.342(5) . ?
F5 C35 1.335(5) . ?
F6 C70 1.348(5) . ?
F7 C69 1.337(5) . ?
F8 C68 1.344(5) . ?
F9 C67 1.338(5) . ?
F10 C66 1.348(5) . ?
N1 C1 1.343(5) . ?
N1 C4 1.395(5) . ?
N2 C9 1.337(6) . ?
N2 C6 1.397(6) . ?
N3 C36 1.340(5) . ?
N3 C39 1.401(5) . ?
N4 C44 1.347(5) . ?
N4 C41 1.404(5) . ?
C1 C2 1.417(6) . ?
C1 C10 1.517(6) . ?
C2 C3 1.362(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(6) . ?
C5 C6 1.423(6) . ?
C5 C30 1.482(6) . ?
C6 C7 1.411(6) . ?
C7 C8 1.367(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(7) . ?
C8 H8 0.9500 . ?
C9 C20 1.501(8) . ?
C9 C20A 1.571(15) . ?
C10 C11 1.532(6) . ?
C10 C12 1.546(6) . ?
C10 C13 1.547(6) . ?
C11 C16 1.548(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C18 1.526(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.538(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(7) . ?
C14 C19 1.541(7) . ?
C14 H14 1.0000 . ?
C15 C16 1.544(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.520(7) . ?
C16 H16 1.0000 . ?
C17 C18 1.516(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.539(7) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.505(15) . ?
C20 C23 1.532(15) . ?
C20 C21 1.548(13) . ?
C21 C26 1.538(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C28 1.544(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.541(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.531(10) . ?
C24 C25 1.533(10) . ?
C24 H24 1.0000 . ?
C25 C26 1.504(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(10) . ?
C26 H26 1.0000 . ?
C27 C28 1.531(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.525(10) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C20A C22A 1.56(3) . ?
C20A C23A 1.58(3) . ?
C20A C21A 1.60(3) . ?
C21A C26A 1.57(2) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C28A 1.543(17) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C24A 1.533(18) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C29A 1.536(19) . ?
C24A C25A 1.537(19) . ?
C24A H24A 1.0000 . ?
C25A C26A 1.52(2) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.547(19) . ?
C26A H26A 1.0000 . ?
C27A C28A 1.518(17) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.523(18) . ?
C28A H28A 1.0000 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30 C31 1.381(6) . ?
C30 C35 1.403(6) . ?
C31 C32 1.372(7) . ?
C32 C33 1.368(7) . ?
C33 C34 1.370(7) . ?
C34 C35 1.358(7) . ?
C36 C37 1.424(6) . ?
C36 C45 1.506(6) . ?
C37 C38 1.355(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.406(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(6) . ?
C40 C41 1.402(6) . ?
C40 C65 1.490(6) . ?
C41 C42 1.413(6) . ?
C42 C43 1.365(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.428(6) . ?
C43 H43 0.9500 . ?
C44 C55 1.496(6) . ?
C45 C47 1.536(6) . ?
C45 C46 1.537(6) . ?
C45 C48 1.544(6) . ?
C46 C51 1.520(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C53 1.541(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.533(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.519(7) . ?
C49 C50 1.544(8) . ?
C49 H49 1.0000 . ?
C50 C51 1.525(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.536(7) . ?
C51 H51 1.0000 . ?
C52 C53 1.544(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.514(7) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C58 1.535(6) . ?
C55 C57 1.539(6) . ?
C55 C56 1.547(6) . ?
C56 C61 1.529(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C63 1.539(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.518(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C64 1.524(6) . ?
C59 C60 1.543(6) . ?
C59 H59 1.0000 . ?
C60 C61 1.538(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.523(6) . ?
C61 H61 1.0000 . ?
C62 C63 1.541(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.525(6) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C70 1.388(6) . ?
C65 C66 1.398(6) . ?
C66 C67 1.363(6) . ?
C67 C68 1.372(7) . ?
C68 C69 1.385(7) . ?
C69 C70 1.369(7) . ?
Cr3 N6 2.023(4) . ?
Cr3 N5 2.033(4) . ?
Cr3 Cl3 2.3889(13) . ?
Cr3 Cl4 2.4012(13) . ?
Cr4 N7 2.030(3) . ?
Cr4 N8 2.043(4) . ?
Cr4 Cl4 2.3933(13) . ?
Cr4 Cl3 2.4046(13) . ?
F16 C95 1.332(5) . ?
F17 C94 1.341(5) . ?
F18 C93 1.348(5) . ?
F19 C92 1.340(5) . ?
F20 C91 1.350(5) . ?
N5 C96 1.347(5) . ?
N5 C99 1.401(5) . ?
N6 C104 1.355(6) . ?
N6 C101 1.410(6) . ?
N7 C71 1.349(5) . ?
N7 C74 1.393(5) . ?
N8 C79 1.344(5) . ?
N8 C76 1.397(5) . ?
C02G C79 1.505(6) . ?
C02G C042 1.538(6) . ?
C02G C04A 1.538(6) . ?
C02G C03Y 1.545(6) . ?
C03V C04C 1.516(7) . ?
C03V C03Y 1.529(6) . ?
C03V C041 1.533(7) . ?
C03V H03V 1.0000 . ?
C03Y H03A 0.9900 . ?
C03Y H03B 0.9900 . ?
C04A C04B 1.526(7) . ?
C04A H04A 0.9900 . ?
C04A H04B 0.9900 . ?
C04B C041 1.525(7) . ?
C04B C04J 1.540(8) . ?
C04B H04C 1.0000 . ?
C04C C04H 1.508(7) . ?
C04C H04D 0.9900 . ?
C04C H04E 0.9900 . ?
C04H C04J 1.525(8) . ?
C04H C042 1.552(7) . ?
C04H H04H 1.0000 . ?
C04J H04F 0.9900 . ?
C04J H04G 0.9900 . ?
C041 H04I 0.9900 . ?
C041 H04J 0.9900 . ?
C042 H04K 0.9900 . ?
C042 H04L 0.9900 . ?
C71 C72 1.427(6) . ?
C71 C80 1.512(6) . ?
C72 C73 1.371(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.411(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.410(6) . ?
C75 C76 1.394(6) . ?
C75 C90 1.497(6) . ?
C76 C77 1.411(6) . ?
C77 C78 1.362(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.417(6) . ?
C78 H78 0.9500 . ?
C80 C82 1.531(6) . ?
C80 C81 1.542(6) . ?
C80 C83 1.542(6) . ?
C81 C86 1.530(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C88 1.517(6) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.542(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.533(6) . ?
C84 C89 1.533(6) . ?
C84 H84 1.0000 . ?
C85 C86 1.527(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.532(6) . ?
C86 H86 1.0000 . ?
C87 C88 1.530(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.507(6) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.389(6) . ?
C90 C95 1.392(6) . ?
C91 C92 1.362(6) . ?
C92 C93 1.388(6) . ?
C93 C94 1.364(6) . ?
C94 C95 1.368(6) . ?
C96 C97 1.424(6) . ?
C96 C105 1.498(6) . ?
C97 C98 1.376(6) . ?
C97 H97 0.9500 . ?
C98 C99 1.413(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.398(6) . ?
C100 C101 1.397(6) . ?
C100 C125 1.505(8) . ?
C100 C225 1.537(7) . ?
C101 C102 1.404(6) . ?
C102 C103 1.369(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.420(7) . ?
C103 H103 0.9500 . ?
C104 C115 1.500(6) . ?
C105 C107 1.539(6) . ?
C105 C106 1.541(6) . ?
C105 C108 1.550(6) . ?
C106 C111 1.529(6) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C113 1.525(6) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.527(6) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?
C109 C110 1.522(6) . ?
C109 C114 1.535(6) . ?
C109 H109 1.0000 . ?
C110 C111 1.531(6) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.524(7) . ?
C111 H111 1.0000 . ?
C112 C113 1.539(6) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.526(6) . ?
C113 H113 1.0000 . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C115 C118 1.519(6) . ?
C115 C116 1.537(6) . ?
C115 C117 1.540(6) . ?
C116 C121 1.532(7) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C117 C123 1.530(7) . ?
C117 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
C118 C119 1.529(7) . ?
C118 H11M 0.9900 . ?
C118 H11N 0.9900 . ?
C119 C124 1.501(7) . ?
C119 C120 1.520(8) . ?
C119 H119 1.0000 . ?
C120 C121 1.512(8) . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C121 C122 1.513(8) . ?
C121 H121 1.0000 . ?
C122 C123 1.522(8) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.515(7) . ?
C123 H123 1.0000 . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C125 C126 1.3900 . ?
C125 C130 1.3900 . ?
C126 F11 1.325(9) . ?
C126 C127 1.3900 . ?
C127 F12 1.321(9) . ?
C127 C128 1.3900 . ?
C128 F13 1.334(10) . ?
C128 C129 1.3900 . ?
C129 F14 1.336(11) . ?
C129 C130 1.3900 . ?
C130 F15 1.319(10) . ?
C225 C226 1.3900 . ?
C225 C230 1.3900 . ?
C226 F11A 1.318(7) . ?
C226 C227 1.3900 . ?
C227 F12A 1.324(7) . ?
C227 C228 1.3900 . ?
C228 F13A 1.341(8) . ?
C228 C229 1.3900 . ?
C229 F14A 1.340(10) . ?
C229 C230 1.3900 . ?
C230 F15A 1.303(8) . ?
C1S C6S 1.363(8) . ?
C1S C2S 1.376(8) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.375(8) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.354(8) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.397(8) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.380(8) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S C12S 1.331(8) . ?
C7S C8S 1.362(9) . ?
C7S H7S 0.9500 . ?
C8S C9S 1.388(10) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.338(9) . ?
C9S H9S 0.9500 . ?
C10S C11S 1.384(8) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.370(8) . ?
C11S H11S 0.9500 . ?
C12S H12S 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
N2 Cr1 N1 84.09(14) . . ?
N2 Cr1 Cl1 168.38(12) . . ?
N1 Cr1 Cl1 95.60(10) . . ?
N2 Cr1 Cl2 91.22(13) . . ?
N1 Cr1 Cl2 157.2(2) . . ?
Cl1 Cr1 Cl2 84.59(7) . . ?
N2 Cr1 Cl2A 96.4(3) . . ?
N1 Cr1 Cl2A 170.3(4) . . ?
Cl1 Cr1 Cl2A 81.9(2) . . ?
N3 Cr2 N4 84.86(14) . . ?
N3 Cr2 Cl1 171.73(12) . . ?
N4 Cr2 Cl1 96.61(10) . . ?
N3 Cr2 Cl2A 95.3(3) . . ?
N4 Cr2 Cl2A 172.6(4) . . ?
Cl1 Cr2 Cl2A 82.2(2) . . ?
N3 Cr2 Cl2 91.58(12) . . ?
N4 Cr2 Cl2 159.2(2) . . ?
Cl1 Cr2 Cl2 84.16(7) . . ?
Cr1 Cl1 Cr2 95.81(5) . . ?
Cr1 Cl2 Cr2 95.25(9) . . ?
Cr2 Cl2A Cr1 95.2(3) . . ?
C1 N1 C4 106.2(4) . . ?
C1 N1 Cr1 137.3(3) . . ?
C4 N1 Cr1 108.9(3) . . ?
C9 N2 C6 107.4(4) . . ?
C9 N2 Cr1 135.2(3) . . ?
C6 N2 Cr1 108.3(3) . . ?
C36 N3 C39 106.8(4) . . ?
C36 N3 Cr2 133.1(3) . . ?
C39 N3 Cr2 110.8(3) . . ?
C44 N4 C41 107.7(4) . . ?
C44 N4 Cr2 135.0(3) . . ?
C41 N4 Cr2 111.4(3) . . ?
N1 C1 C2 110.7(4) . . ?
N1 C1 C10 122.1(4) . . ?
C2 C1 C10 127.1(4) . . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.0(4) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 121.9(4) . . ?
N1 C4 C3 109.1(4) . . ?
C5 C4 C3 128.3(4) . . ?
C4 C5 C6 125.2(4) . . ?
C4 C5 C30 118.3(4) . . ?
C6 C5 C30 116.5(4) . . ?
N2 C6 C7 109.0(4) . . ?
N2 C6 C5 120.8(4) . . ?
C7 C6 C5 129.3(5) . . ?
C8 C7 C6 106.3(5) . . ?
C8 C7 H7 126.8 . . ?
C6 C7 H7 126.8 . . ?
C7 C8 C9 108.1(5) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C8 109.2(4) . . ?
N2 C9 C20 123.3(7) . . ?
C8 C9 C20 126.9(7) . . ?
N2 C9 C20A 116.0(13) . . ?
C8 C9 C20A 134.8(13) . . ?
C1 C10 C11 110.6(4) . . ?
C1 C10 C12 111.5(4) . . ?
C11 C10 C12 108.8(4) . . ?
C1 C10 C13 109.3(4) . . ?
C11 C10 C13 108.2(4) . . ?
C12 C10 C13 108.3(4) . . ?
C10 C11 C16 110.3(4) . . ?
C10 C11 H11A 109.6 . . ?
C16 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C16 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C18 C12 C10 110.9(4) . . ?
C18 C12 H12A 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C18 C12 H12B 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C10 109.9(4) . . ?
C14 C13 H13A 109.7 . . ?
C10 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C10 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C13 110.1(4) . . ?
C15 C14 C19 110.0(4) . . ?
C13 C14 C19 109.0(4) . . ?
C15 C14 H14 109.3 . . ?
C13 C14 H14 109.3 . . ?
C19 C14 H14 109.3 . . ?
C14 C15 C16 109.3(4) . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C17 C16 C15 110.3(4) . . ?
C17 C16 C11 110.1(4) . . ?
C15 C16 C11 107.8(4) . . ?
C17 C16 H16 109.5 . . ?
C15 C16 H16 109.5 . . ?
C11 C16 H16 109.5 . . ?
C18 C17 C16 109.7(4) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C12 109.5(4) . . ?
C17 C18 C19 110.2(4) . . ?
C12 C18 C19 108.9(4) . . ?
C17 C18 H18 109.4 . . ?
C12 C18 H18 109.4 . . ?
C19 C18 H18 109.4 . . ?
C18 C19 C14 109.1(4) . . ?
C18 C19 H19A 109.9 . . ?
C14 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C14 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C9 C20 C22 111.9(8) . . ?
C9 C20 C23 107.5(8) . . ?
C22 C20 C23 110.6(7) . . ?
C9 C20 C21 108.7(7) . . ?
C22 C20 C21 109.1(8) . . ?
C23 C20 C21 109.1(9) . . ?
C26 C21 C20 109.8(6) . . ?
C26 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C26 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C20 C22 C28 109.8(6) . . ?
C20 C22 H22A 109.7 . . ?
C28 C22 H22A 109.7 . . ?
C20 C22 H22B 109.7 . . ?
C28 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C20 C23 C24 109.0(6) . . ?
C20 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C20 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C29 C24 C25 108.9(6) . . ?
C29 C24 C23 108.6(6) . . ?
C25 C24 C23 109.4(6) . . ?
C29 C24 H24 110.0 . . ?
C25 C24 H24 110.0 . . ?
C23 C24 H24 110.0 . . ?
C26 C25 C24 110.7(6) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C27 109.9(6) . . ?
C25 C26 C21 109.3(7) . . ?
C27 C26 C21 108.4(6) . . ?
C25 C26 H26 109.7 . . ?
C27 C26 H26 109.7 . . ?
C21 C26 H26 109.7 . . ?
C26 C27 C28 110.0(6) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C27 109.0(6) . . ?
C29 C28 C22 108.4(6) . . ?
C27 C28 C22 109.6(6) . . ?
C29 C28 H28 109.9 . . ?
C27 C28 H28 109.9 . . ?
C22 C28 H28 109.9 . . ?
C28 C29 C24 110.8(6) . . ?
C28 C29 H29A 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C22A C20A C9 120(2) . . ?
C22A C20A C23A 103.4(16) . . ?
C9 C20A C23A 117(2) . . ?
C22A C20A C21A 103.5(17) . . ?
C9 C20A C21A 108.9(17) . . ?
C23A C20A C21A 102.5(17) . . ?
C26A C21A C20A 117.6(14) . . ?
C26A C21A H21C 107.9 . . ?
C20A C21A H21C 107.9 . . ?
C26A C21A H21D 107.9 . . ?
C20A C21A H21D 107.9 . . ?
H21C C21A H21D 107.2 . . ?
C28A C22A C20A 116.3(13) . . ?
C28A C22A H22C 108.2 . . ?
C20A C22A H22C 108.2 . . ?
C28A C22A H22D 108.2 . . ?
C20A C22A H22D 108.2 . . ?
H22C C22A H22D 107.4 . . ?
C24A C23A C20A 114.2(14) . . ?
C24A C23A H23C 108.7 . . ?
C20A C23A H23C 108.7 . . ?
C24A C23A H23D 108.7 . . ?
C20A C23A H23D 108.7 . . ?
H23C C23A H23D 107.6 . . ?
C23A C24A C29A 110.1(16) . . ?
C23A C24A C25A 110.6(16) . . ?
C29A C24A C25A 109.2(14) . . ?
C23A C24A H24A 109.0 . . ?
C29A C24A H24A 109.0 . . ?
C25A C24A H24A 109.0 . . ?
C26A C25A C24A 111.8(15) . . ?
C26A C25A H25C 109.2 . . ?
C24A C25A H25C 109.2 . . ?
C26A C25A H25D 109.2 . . ?
C24A C25A H25D 109.2 . . ?
H25C C25A H25D 107.9 . . ?
C25A C26A C27A 108.1(16) . . ?
C25A C26A C21A 106.1(18) . . ?
C27A C26A C21A 107.0(16) . . ?
C25A C26A H26A 111.8 . . ?
C27A C26A H26A 111.8 . . ?
C21A C26A H26A 111.8 . . ?
C28A C27A C26A 111.3(14) . . ?
C28A C27A H27C 109.4 . . ?
C26A C27A H27C 109.4 . . ?
C28A C27A H27D 109.4 . . ?
C26A C27A H27D 109.4 . . ?
H27C C27A H27D 108.0 . . ?
C27A C28A C29A 111.3(14) . . ?
C27A C28A C22A 109.4(15) . . ?
C29A C28A C22A 108.0(16) . . ?
C27A C28A H28A 109.3 . . ?
C29A C28A H28A 109.3 . . ?
C22A C28A H28A 109.3 . . ?
C28A C29A C24A 108.0(15) . . ?
C28A C29A H29C 110.1 . . ?
C24A C29A H29C 110.1 . . ?
C28A C29A H29D 110.1 . . ?
C24A C29A H29D 110.1 . . ?
H29C C29A H29D 108.4 . . ?
C31 C30 C35 114.6(5) . . ?
C31 C30 C5 126.4(4) . . ?
C35 C30 C5 118.9(4) . . ?
F1 C31 C32 117.7(5) . . ?
F1 C31 C30 118.7(5) . . ?
C32 C31 C30 123.5(5) . . ?
F2 C32 C33 120.1(5) . . ?
F2 C32 C31 120.8(5) . . ?
C33 C32 C31 119.1(5) . . ?
F3 C33 C32 119.0(5) . . ?
F3 C33 C34 121.0(5) . . ?
C32 C33 C34 119.9(5) . . ?
F4 C34 C35 120.8(5) . . ?
F4 C34 C33 119.4(5) . . ?
C35 C34 C33 119.8(5) . . ?
F5 C35 C34 119.0(4) . . ?
F5 C35 C30 118.0(4) . . ?
C34 C35 C30 123.0(5) . . ?
N3 C36 C37 109.7(4) . . ?
N3 C36 C45 123.3(4) . . ?
C37 C36 C45 126.8(4) . . ?
C38 C37 C36 107.3(4) . . ?
C38 C37 H37 126.3 . . ?
C36 C37 H37 126.3 . . ?
C37 C38 C39 107.5(4) . . ?
C37 C38 H38 126.3 . . ?
C39 C38 H38 126.3 . . ?
N3 C39 C40 121.9(4) . . ?
N3 C39 C38 108.7(4) . . ?
C40 C39 C38 128.7(4) . . ?
C41 C40 C39 126.3(4) . . ?
C41 C40 C65 115.9(4) . . ?
C39 C40 C65 117.7(4) . . ?
C40 C41 N4 121.5(4) . . ?
C40 C41 C42 129.2(4) . . ?
N4 C41 C42 107.9(4) . . ?
C43 C42 C41 107.9(4) . . ?
C43 C42 H42 126.0 . . ?
C41 C42 H42 126.0 . . ?
C42 C43 C44 107.2(4) . . ?
C42 C43 H43 126.4 . . ?
C44 C43 H43 126.4 . . ?
N4 C44 C43 109.3(4) . . ?
N4 C44 C55 123.1(4) . . ?
C43 C44 C55 127.3(4) . . ?
C36 C45 C47 112.3(4) . . ?
C36 C45 C46 110.5(4) . . ?
C47 C45 C46 109.1(4) . . ?
C36 C45 C48 108.7(4) . . ?
C47 C45 C48 107.6(4) . . ?
C46 C45 C48 108.5(4) . . ?
C51 C46 C45 110.7(4) . . ?
C51 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C51 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C45 C47 C53 110.5(4) . . ?
C45 C47 H47A 109.6 . . ?
C53 C47 H47A 109.6 . . ?
C45 C47 H47B 109.6 . . ?
C53 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C49 C48 C45 111.0(4) . . ?
C49 C48 H48A 109.4 . . ?
C45 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C45 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C54 C49 C48 108.6(4) . . ?
C54 C49 C50 109.4(5) . . ?
C48 C49 C50 108.5(5) . . ?
C54 C49 H49 110.1 . . ?
C48 C49 H49 110.1 . . ?
C50 C49 H49 110.1 . . ?
C51 C50 C49 109.9(4) . . ?
C51 C50 H50A 109.7 . . ?
C49 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C46 C51 C50 109.8(5) . . ?
C46 C51 C52 109.5(4) . . ?
C50 C51 C52 109.6(5) . . ?
C46 C51 H51 109.3 . . ?
C50 C51 H51 109.3 . . ?
C52 C51 H51 109.3 . . ?
C51 C52 C53 109.1(4) . . ?
C51 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 C47 108.6(4) . . ?
C54 C53 C52 110.1(4) . . ?
C47 C53 C52 109.0(4) . . ?
C54 C53 H53 109.7 . . ?
C47 C53 H53 109.7 . . ?
C52 C53 H53 109.7 . . ?
C53 C54 C49 111.0(5) . . ?
C53 C54 H54A 109.4 . . ?
C49 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C49 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C44 C55 C58 111.4(4) . . ?
C44 C55 C57 109.7(4) . . ?
C58 C55 C57 107.9(4) . . ?
C44 C55 C56 111.9(4) . . ?
C58 C55 C56 108.5(4) . . ?
C57 C55 C56 107.2(4) . . ?
C61 C56 C55 110.3(4) . . ?
C61 C56 H56A 109.6 . . ?
C55 C56 H56A 109.6 . . ?
C61 C56 H56B 109.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
C55 C57 C63 111.5(4) . . ?
C55 C57 H57A 109.3 . . ?
C63 C57 H57A 109.3 . . ?
C55 C57 H57B 109.3 . . ?
C63 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C55 111.8(4) . . ?
C59 C58 H58A 109.3 . . ?
C55 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C55 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
C58 C59 C64 110.3(4) . . ?
C58 C59 C60 108.5(4) . . ?
C64 C59 C60 109.8(4) . . ?
C58 C59 H59 109.4 . . ?
C64 C59 H59 109.4 . . ?
C60 C59 H59 109.4 . . ?
C61 C60 C59 108.8(4) . . ?
C61 C60 H60A 109.9 . . ?
C59 C60 H60A 109.9 . . ?
C61 C60 H60B 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C62 C61 C56 109.6(4) . . ?
C62 C61 C60 109.4(4) . . ?
C56 C61 C60 110.3(4) . . ?
C62 C61 H61 109.2 . . ?
C56 C61 H61 109.2 . . ?
C60 C61 H61 109.2 . . ?
C61 C62 C63 109.6(4) . . ?
C61 C62 H62A 109.7 . . ?
C63 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C63 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C64 C63 C57 109.6(4) . . ?
C64 C63 C62 109.5(4) . . ?
C57 C63 C62 108.3(4) . . ?
C64 C63 H63 109.8 . . ?
C57 C63 H63 109.8 . . ?
C62 C63 H63 109.8 . . ?
C59 C64 C63 109.4(4) . . ?
C59 C64 H64A 109.8 . . ?
C63 C64 H64A 109.8 . . ?
C59 C64 H64B 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
C70 C65 C66 114.4(4) . . ?
C70 C65 C40 121.1(4) . . ?
C66 C65 C40 124.4(4) . . ?
F10 C66 C67 117.7(4) . . ?
F10 C66 C65 119.1(4) . . ?
C67 C66 C65 123.2(4) . . ?
F9 C67 C66 121.0(4) . . ?
F9 C67 C68 119.1(4) . . ?
C66 C67 C68 119.9(5) . . ?
F8 C68 C67 121.0(5) . . ?
F8 C68 C69 119.3(5) . . ?
C67 C68 C69 119.8(5) . . ?
F7 C69 C70 121.5(5) . . ?
F7 C69 C68 119.9(5) . . ?
C70 C69 C68 118.6(5) . . ?
F6 C70 C69 118.1(4) . . ?
F6 C70 C65 117.7(4) . . ?
C69 C70 C65 124.2(5) . . ?
N6 Cr3 N5 84.84(15) . . ?
N6 Cr3 Cl3 96.09(11) . . ?
N5 Cr3 Cl3 165.49(11) . . ?
N6 Cr3 Cl4 165.72(11) . . ?
N5 Cr3 Cl4 91.74(11) . . ?
Cl3 Cr3 Cl4 83.81(4) . . ?
N7 Cr4 N8 85.12(14) . . ?
N7 Cr4 Cl4 167.12(11) . . ?
N8 Cr4 Cl4 95.36(10) . . ?
N7 Cr4 Cl3 92.97(10) . . ?
N8 Cr4 Cl3 166.90(11) . . ?
Cl4 Cr4 Cl3 83.64(4) . . ?
Cr3 Cl3 Cr4 95.74(5) . . ?
Cr4 Cl4 Cr3 95.72(5) . . ?
C96 N5 C99 107.9(4) . . ?
C96 N5 Cr3 131.6(3) . . ?
C99 N5 Cr3 107.6(3) . . ?
C104 N6 C101 106.7(4) . . ?
C104 N6 Cr3 137.9(3) . . ?
C101 N6 Cr3 110.8(3) . . ?
C71 N7 C74 107.5(4) . . ?
C71 N7 Cr4 133.5(3) . . ?
C74 N7 Cr4 110.5(3) . . ?
C79 N8 C76 106.5(4) . . ?
C79 N8 Cr4 136.5(3) . . ?
C76 N8 Cr4 111.5(3) . . ?
C79 C02G C042 109.9(4) . . ?
C79 C02G C04A 109.4(4) . . ?
C042 C02G C04A 109.6(4) . . ?
C79 C02G C03Y 111.6(4) . . ?
C042 C02G C03Y 108.6(4) . . ?
C04A C02G C03Y 107.7(4) . . ?
C04C C03V C03Y 110.0(4) . . ?
C04C C03V C041 109.9(4) . . ?
C03Y C03V C041 109.8(4) . . ?
C04C C03V H03V 109.0 . . ?
C03Y C03V H03V 109.0 . . ?
C041 C03V H03V 109.0 . . ?
C03V C03Y C02G 109.9(4) . . ?
C03V C03Y H03A 109.7 . . ?
C02G C03Y H03A 109.7 . . ?
C03V C03Y H03B 109.7 . . ?
C02G C03Y H03B 109.7 . . ?
H03A C03Y H03B 108.2 . . ?
C04B C04A C02G 110.3(4) . . ?
C04B C04A H04A 109.6 . . ?
C02G C04A H04A 109.6 . . ?
C04B C04A H04B 109.6 . . ?
C02G C04A H04B 109.6 . . ?
H04A C04A H04B 108.1 . . ?
C041 C04B C04A 110.8(4) . . ?
C041 C04B C04J 109.1(5) . . ?
C04A C04B C04J 108.8(5) . . ?
C041 C04B H04C 109.3 . . ?
C04A C04B H04C 109.3 . . ?
C04J C04B H04C 109.3 . . ?
C04H C04C C03V 110.2(4) . . ?
C04H C04C H04D 109.6 . . ?
C03V C04C H04D 109.6 . . ?
C04H C04C H04E 109.6 . . ?
C03V C04C H04E 109.6 . . ?
H04D C04C H04E 108.1 . . ?
C04C C04H C04J 110.1(5) . . ?
C04C C04H C042 108.7(4) . . ?
C04J C04H C042 108.7(5) . . ?
C04C C04H H04H 109.8 . . ?
C04J C04H H04H 109.8 . . ?
C042 C04H H04H 109.8 . . ?
C04H C04J C04B 110.0(4) . . ?
C04H C04J H04F 109.7 . . ?
C04B C04J H04F 109.7 . . ?
C04H C04J H04G 109.7 . . ?
C04B C04J H04G 109.7 . . ?
H04F C04J H04G 108.2 . . ?
C04B C041 C03V 108.3(4) . . ?
C04B C041 H04I 110.0 . . ?
C03V C041 H04I 110.0 . . ?
C04B C041 H04J 110.0 . . ?
C03V C041 H04J 110.0 . . ?
H04I C041 H04J 108.4 . . ?
C02G C042 C04H 110.0(4) . . ?
C02G C042 H04K 109.7 . . ?
C04H C042 H04K 109.7 . . ?
C02G C042 H04L 109.7 . . ?
C04H C042 H04L 109.7 . . ?
H04K C042 H04L 108.2 . . ?
N7 C71 C72 109.0(4) . . ?
N7 C71 C80 122.3(4) . . ?
C72 C71 C80 128.5(4) . . ?
C73 C72 C71 107.5(4) . . ?
C73 C72 H72 126.2 . . ?
C71 C72 H72 126.2 . . ?
C72 C73 C74 106.9(4) . . ?
C72 C73 H73 126.5 . . ?
C74 C73 H73 126.5 . . ?
N7 C74 C75 121.2(4) . . ?
N7 C74 C73 108.9(4) . . ?
C75 C74 C73 129.2(4) . . ?
C76 C75 C74 126.6(4) . . ?
C76 C75 C90 117.2(4) . . ?
C74 C75 C90 116.1(4) . . ?
C75 C76 N8 122.1(4) . . ?
C75 C76 C77 128.1(4) . . ?
N8 C76 C77 109.0(4) . . ?
C78 C77 C76 106.9(4) . . ?
C78 C77 H77 126.5 . . ?
C76 C77 H77 126.5 . . ?
C77 C78 C79 107.4(4) . . ?
C77 C78 H78 126.3 . . ?
C79 C78 H78 126.3 . . ?
N8 C79 C78 110.1(4) . . ?
N8 C79 C02G 124.0(4) . . ?
C78 C79 C02G 125.8(4) . . ?
C71 C80 C82 111.5(4) . . ?
C71 C80 C81 112.1(4) . . ?
C82 C80 C81 108.7(4) . . ?
C71 C80 C83 108.0(3) . . ?
C82 C80 C83 108.9(4) . . ?
C81 C80 C83 107.5(4) . . ?
C86 C81 C80 109.9(4) . . ?
C86 C81 H81A 109.7 . . ?
C80 C81 H81A 109.7 . . ?
C86 C81 H81B 109.7 . . ?
C80 C81 H81B 109.7 . . ?
H81A C81 H81B 108.2 . . ?
C88 C82 C80 110.8(4) . . ?
C88 C82 H82A 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C88 C82 H82B 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C84 C83 C80 110.8(4) . . ?
C84 C83 H83A 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 108.1 . . ?
C85 C84 C89 109.4(4) . . ?
C85 C84 C83 108.6(4) . . ?
C89 C84 C83 108.9(4) . . ?
C85 C84 H84 110.0 . . ?
C89 C84 H84 110.0 . . ?
C83 C84 H84 110.0 . . ?
C86 C85 C84 109.5(4) . . ?
C86 C85 H85A 109.8 . . ?
C84 C85 H85A 109.8 . . ?
C86 C85 H85B 109.8 . . ?
C84 C85 H85B 109.8 . . ?
H85A C85 H85B 108.2 . . ?
C85 C86 C81 110.0(4) . . ?
C85 C86 C87 109.5(4) . . ?
C81 C86 C87 109.9(4) . . ?
C85 C86 H86 109.1 . . ?
C81 C86 H86 109.1 . . ?
C87 C86 H86 109.1 . . ?
C88 C87 C86 108.6(4) . . ?
C88 C87 H87A 110.0 . . ?
C86 C87 H87A 110.0 . . ?
C88 C87 H87B 110.0 . . ?
C86 C87 H87B 110.0 . . ?
H87A C87 H87B 108.4 . . ?
C89 C88 C82 110.1(4) . . ?
C89 C88 C87 110.5(4) . . ?
C82 C88 C87 109.0(4) . . ?
C89 C88 H88 109.1 . . ?
C82 C88 H88 109.1 . . ?
C87 C88 H88 109.1 . . ?
C88 C89 C84 109.9(4) . . ?
C88 C89 H89A 109.7 . . ?
C84 C89 H89A 109.7 . . ?
C88 C89 H89B 109.7 . . ?
C84 C89 H89B 109.7 . . ?
H89A C89 H89B 108.2 . . ?
C91 C90 C95 116.0(4) . . ?
C91 C90 C75 124.6(4) . . ?
C95 C90 C75 119.4(4) . . ?
F20 C91 C92 117.5(4) . . ?
F20 C91 C90 119.7(4) . . ?
C92 C91 C90 122.8(4) . . ?
F19 C92 C91 121.4(4) . . ?
F19 C92 C93 119.6(4) . . ?
C91 C92 C93 119.0(4) . . ?
F18 C93 C94 119.6(4) . . ?
F18 C93 C92 120.2(4) . . ?
C94 C93 C92 120.1(4) . . ?
F17 C94 C93 120.1(4) . . ?
F17 C94 C95 120.2(4) . . ?
C93 C94 C95 119.7(4) . . ?
F16 C95 C94 118.9(4) . . ?
F16 C95 C90 118.8(4) . . ?
C94 C95 C90 122.3(4) . . ?
N5 C96 C97 108.8(4) . . ?
N5 C96 C105 122.7(4) . . ?
C97 C96 C105 128.2(4) . . ?
C98 C97 C96 108.0(4) . . ?
C98 C97 H97 126.0 . . ?
C96 C97 H97 126.0 . . ?
C97 C98 C99 106.7(4) . . ?
C97 C98 H98 126.6 . . ?
C99 C98 H98 126.6 . . ?
C100 C99 N5 121.1(4) . . ?
C100 C99 C98 129.7(5) . . ?
N5 C99 C98 108.5(4) . . ?
C101 C100 C99 125.9(4) . . ?
C101 C100 C125 114.0(7) . . ?
C99 C100 C125 120.0(7) . . ?
C101 C100 C225 119.4(6) . . ?
C99 C100 C225 114.6(6) . . ?
C100 C101 C102 128.5(5) . . ?
C100 C101 N6 122.2(4) . . ?
C102 C101 N6 108.6(4) . . ?
C103 C102 C101 107.6(5) . . ?
C103 C102 H102 126.2 . . ?
C101 C102 H102 126.2 . . ?
C102 C103 C104 107.4(5) . . ?
C102 C103 H103 126.3 . . ?
C104 C103 H103 126.3 . . ?
N6 C104 C103 109.6(4) . . ?
N6 C104 C115 123.5(4) . . ?
C103 C104 C115 126.8(4) . . ?
C96 C105 C107 111.7(4) . . ?
C96 C105 C106 111.8(4) . . ?
C107 C105 C106 108.8(4) . . ?
C96 C105 C108 108.5(4) . . ?
C107 C105 C108 107.4(4) . . ?
C106 C105 C108 108.4(4) . . ?
C111 C106 C105 110.4(4) . . ?
C111 C106 H10A 109.6 . . ?
C105 C106 H10A 109.6 . . ?
C111 C106 H10B 109.6 . . ?
C105 C106 H10B 109.6 . . ?
H10A C106 H10B 108.1 . . ?
C113 C107 C105 110.5(4) . . ?
C113 C107 H10C 109.5 . . ?
C105 C107 H10C 109.5 . . ?
C113 C107 H10D 109.5 . . ?
C105 C107 H10D 109.5 . . ?
H10C C107 H10D 108.1 . . ?
C109 C108 C105 110.6(4) . . ?
C109 C108 H10E 109.5 . . ?
C105 C108 H10E 109.5 . . ?
C109 C108 H10F 109.5 . . ?
C105 C108 H10F 109.5 . . ?
H10E C108 H10F 108.1 . . ?
C110 C109 C108 109.8(4) . . ?
C110 C109 C114 110.1(4) . . ?
C108 C109 C114 108.6(4) . . ?
C110 C109 H109 109.4 . . ?
C108 C109 H109 109.4 . . ?
C114 C109 H109 109.4 . . ?
C109 C110 C111 109.3(4) . . ?
C109 C110 H11C 109.8 . . ?
C111 C110 H11C 109.8 . . ?
C109 C110 H11D 109.8 . . ?
C111 C110 H11D 109.8 . . ?
H11C C110 H11D 108.3 . . ?
C112 C111 C106 109.6(4) . . ?
C112 C111 C110 110.5(4) . . ?
C106 C111 C110 109.2(4) . . ?
C112 C111 H111 109.2 . . ?
C106 C111 H111 109.2 . . ?
C110 C111 H111 109.2 . . ?
C111 C112 C113 108.7(4) . . ?
C111 C112 H11E 109.9 . . ?
C113 C112 H11E 109.9 . . ?
C111 C112 H11F 109.9 . . ?
C113 C112 H11F 109.9 . . ?
H11E C112 H11F 108.3 . . ?
C107 C113 C114 109.5(4) . . ?
C107 C113 C112 109.6(4) . . ?
C114 C113 C112 110.1(4) . . ?
C107 C113 H113 109.2 . . ?
C114 C113 H113 109.2 . . ?
C112 C113 H113 109.2 . . ?
C113 C114 C109 109.2(4) . . ?
C113 C114 H11G 109.8 . . ?
C109 C114 H11G 109.8 . . ?
C113 C114 H11H 109.8 . . ?
C109 C114 H11H 109.8 . . ?
H11G C114 H11H 108.3 . . ?
C104 C115 C118 112.8(4) . . ?
C104 C115 C116 109.7(4) . . ?
C118 C115 C116 108.7(4) . . ?
C104 C115 C117 108.8(4) . . ?
C118 C115 C117 108.2(4) . . ?
C116 C115 C117 108.6(4) . . ?
C121 C116 C115 109.9(4) . . ?
C121 C116 H11I 109.7 . . ?
C115 C116 H11I 109.7 . . ?
C121 C116 H11J 109.7 . . ?
C115 C116 H11J 109.7 . . ?
H11I C116 H11J 108.2 . . ?
C123 C117 C115 109.9(4) . . ?
C123 C117 H11K 109.7 . . ?
C115 C117 H11K 109.7 . . ?
C123 C117 H11L 109.7 . . ?
C115 C117 H11L 109.7 . . ?
H11K C117 H11L 108.2 . . ?
C115 C118 C119 110.6(4) . . ?
C115 C118 H11M 109.5 . . ?
C119 C118 H11M 109.5 . . ?
C115 C118 H11N 109.5 . . ?
C119 C118 H11N 109.5 . . ?
H11M C118 H11N 108.1 . . ?
C124 C119 C120 109.8(5) . . ?
C124 C119 C118 109.5(5) . . ?
C120 C119 C118 109.6(5) . . ?
C124 C119 H119 109.3 . . ?
C120 C119 H119 109.3 . . ?
C118 C119 H119 109.3 . . ?
C121 C120 C119 109.1(5) . . ?
C121 C120 H12C 109.9 . . ?
C119 C120 H12C 109.9 . . ?
C121 C120 H12D 109.9 . . ?
C119 C120 H12D 109.9 . . ?
H12C C120 H12D 108.3 . . ?
C120 C121 C122 109.4(5) . . ?
C120 C121 C116 109.9(5) . . ?
C122 C121 C116 109.8(5) . . ?
C120 C121 H121 109.2 . . ?
C122 C121 H121 109.2 . . ?
C116 C121 H121 109.2 . . ?
C121 C122 C123 109.4(5) . . ?
C121 C122 H12E 109.8 . . ?
C123 C122 H12E 109.8 . . ?
C121 C122 H12F 109.8 . . ?
C123 C122 H12F 109.8 . . ?
H12E C122 H12F 108.2 . . ?
C124 C123 C122 109.2(5) . . ?
C124 C123 C117 109.4(5) . . ?
C122 C123 C117 109.9(5) . . ?
C124 C123 H123 109.4 . . ?
C122 C123 H123 109.4 . . ?
C117 C123 H123 109.4 . . ?
C119 C124 C123 109.7(4) . . ?
C119 C124 H12G 109.7 . . ?
C123 C124 H12G 109.7 . . ?
C119 C124 H12H 109.7 . . ?
C123 C124 H12H 109.7 . . ?
H12G C124 H12H 108.2 . . ?
C126 C125 C130 120.0 . . ?
C126 C125 C100 124.6(8) . . ?
C130 C125 C100 115.4(8) . . ?
F11 C126 C127 118.5(9) . . ?
F11 C126 C125 121.5(9) . . ?
C127 C126 C125 120.0 . . ?
F12 C127 C126 120.6(9) . . ?
F12 C127 C128 119.4(9) . . ?
C126 C127 C128 120.0 . . ?
F13 C128 C127 121.1(13) . . ?
F13 C128 C129 118.8(13) . . ?
C127 C128 C129 120.0 . . ?
F14 C129 C130 125.4(17) . . ?
F14 C129 C128 114.4(18) . . ?
C130 C129 C128 120.0 . . ?
F15 C130 C129 118.4(12) . . ?
F15 C130 C125 121.4(12) . . ?
C129 C130 C125 120.0 . . ?
C226 C225 C230 120.0 . . ?
C226 C225 C100 122.3(6) . . ?
C230 C225 C100 117.7(6) . . ?
F11A C226 C227 118.4(7) . . ?
F11A C226 C225 121.5(7) . . ?
C227 C226 C225 120.0 . . ?
F12A C227 C226 120.9(7) . . ?
F12A C227 C228 119.1(7) . . ?
C226 C227 C228 120.0 . . ?
F13A C228 C227 118.2(9) . . ?
F13A C228 C229 121.8(9) . . ?
C227 C228 C229 120.0 . . ?
F14A C229 C228 123.8(14) . . ?
F14A C229 C230 116.1(14) . . ?
C228 C229 C230 120.0 . . ?
F15A C230 C229 119.5(10) . . ?
F15A C230 C225 120.4(10) . . ?
C229 C230 C225 120.0 . . ?
C6S C1S C2S 121.0(6) . . ?
C6S C1S H1S 119.5 . . ?
C2S C1S H1S 119.5 . . ?
C3S C2S C1S 120.4(6) . . ?
C3S C2S H2S 119.8 . . ?
C1S C2S H2S 119.8 . . ?
C4S C3S C2S 119.5(6) . . ?
C4S C3S H3S 120.3 . . ?
C2S C3S H3S 120.3 . . ?
C3S C4S C5S 120.1(6) . . ?
C3S C4S H4S 119.9 . . ?
C5S C4S H4S 119.9 . . ?
C6S C5S C4S 120.4(6) . . ?
C6S C5S H5S 119.8 . . ?
C4S C5S H5S 119.8 . . ?
C1S C6S C5S 118.5(6) . . ?
C1S C6S H6S 120.8 . . ?
C5S C6S H6S 120.8 . . ?
C12S C7S C8S 119.2(7) . . ?
C12S C7S H7S 120.4 . . ?
C8S C7S H7S 120.4 . . ?
C7S C8S C9S 119.7(7) . . ?
C7S C8S H8S 120.2 . . ?
C9S C8S H8S 120.2 . . ?
C10S C9S C8S 121.1(7) . . ?
C10S C9S H9S 119.4 . . ?
C8S C9S H9S 119.4 . . ?
C9S C10S C11S 118.4(7) . . ?
C9S C10S H10S 120.8 . . ?
C11S C10S H10S 120.8 . . ?
C12S C11S C10S 119.7(6) . . ?
C12S C11S H11S 120.1 . . ?
C10S C11S H11S 120.1 . . ?
C7S C12S C11S 121.5(6) . . ?
C7S C12S H12S 119.2 . . ?
C11S C12S H12S 119.2 . . ?

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
C4 N1 C1 C2 -1.1(5) . . . . ?
Cr1 N1 C1 C2 143.1(4) . . . . ?
C4 N1 C1 C10 177.2(4) . . . . ?
Cr1 N1 C1 C10 -38.6(6) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
C10 C1 C2 C3 -179.0(4) . . . . ?
C1 C2 C3 C4 2.3(5) . . . . ?
C1 N1 C4 C5 -168.6(4) . . . . ?
Cr1 N1 C4 C5 36.2(5) . . . . ?
C1 N1 C4 C3 2.5(5) . . . . ?
Cr1 N1 C4 C3 -152.7(3) . . . . ?
C2 C3 C4 N1 -3.0(5) . . . . ?
C2 C3 C4 C5 167.3(5) . . . . ?
N1 C4 C5 C6 11.4(7) . . . . ?
C3 C4 C5 C6 -157.8(5) . . . . ?
N1 C4 C5 C30 -171.4(4) . . . . ?
C3 C4 C5 C30 19.4(7) . . . . ?
C9 N2 C6 C7 -2.4(5) . . . . ?
Cr1 N2 C6 C7 150.0(3) . . . . ?
C9 N2 C6 C5 167.8(4) . . . . ?
Cr1 N2 C6 C5 -39.8(5) . . . . ?
C4 C5 C6 N2 -9.3(7) . . . . ?
C30 C5 C6 N2 173.5(4) . . . . ?
C4 C5 C6 C7 158.7(5) . . . . ?
C30 C5 C6 C7 -18.5(7) . . . . ?
N2 C6 C7 C8 2.2(5) . . . . ?
C5 C6 C7 C8 -167.0(5) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C6 N2 C9 C8 1.7(5) . . . . ?
Cr1 N2 C9 C8 -139.7(4) . . . . ?
C6 N2 C9 C20 -169.3(7) . . . . ?
Cr1 N2 C9 C20 49.3(9) . . . . ?
C6 N2 C9 C20A -179.6(14) . . . . ?
Cr1 N2 C9 C20A 38.9(15) . . . . ?
C7 C8 C9 N2 -0.4(6) . . . . ?
C7 C8 C9 C20 170.2(8) . . . . ?
C7 C8 C9 C20A -178.7(18) . . . . ?
N1 C1 C10 C11 109.8(5) . . . . ?
C2 C1 C10 C11 -72.3(6) . . . . ?
N1 C1 C10 C12 -11.5(6) . . . . ?
C2 C1 C10 C12 166.5(4) . . . . ?
N1 C1 C10 C13 -131.2(4) . . . . ?
C2 C1 C10 C13 46.8(6) . . . . ?
C1 C10 C11 C16 -179.7(4) . . . . ?
C12 C10 C11 C16 -56.9(5) . . . . ?
C13 C10 C11 C16 60.6(5) . . . . ?
C1 C10 C12 C18 -179.5(4) . . . . ?
C11 C10 C12 C18 58.2(5) . . . . ?
C13 C10 C12 C18 -59.2(5) . . . . ?
C1 C10 C13 C14 -179.3(4) . . . . ?
C11 C10 C13 C14 -58.8(5) . . . . ?
C12 C10 C13 C14 59.1(5) . . . . ?
C10 C13 C14 C15 59.8(5) . . . . ?
C10 C13 C14 C19 -60.9(5) . . . . ?
C13 C14 C15 C16 -60.9(5) . . . . ?
C19 C14 C15 C16 59.2(5) . . . . ?
C14 C15 C16 C17 -59.2(5) . . . . ?
C14 C15 C16 C11 61.1(5) . . . . ?
C10 C11 C16 C17 58.6(5) . . . . ?
C10 C11 C16 C15 -61.8(5) . . . . ?
C15 C16 C17 C18 59.1(5) . . . . ?
C11 C16 C17 C18 -59.8(5) . . . . ?
C16 C17 C18 C12 60.4(5) . . . . ?
C16 C17 C18 C19 -59.4(5) . . . . ?
C10 C12 C18 C17 -60.1(5) . . . . ?
C10 C12 C18 C19 60.5(5) . . . . ?
C17 C18 C19 C14 59.2(5) . . . . ?
C12 C18 C19 C14 -60.9(5) . . . . ?
C15 C14 C19 C18 -59.4(5) . . . . ?
C13 C14 C19 C18 61.4(5) . . . . ?
N2 C9 C20 C22 -168.7(6) . . . . ?
C8 C9 C20 C22 21.9(12) . . . . ?
N2 C9 C20 C23 69.8(9) . . . . ?
C8 C9 C20 C23 -99.6(9) . . . . ?
N2 C9 C20 C21 -48.1(12) . . . . ?
C8 C9 C20 C21 142.5(7) . . . . ?
C9 C20 C21 C26 176.8(8) . . . . ?
C22 C20 C21 C26 -60.9(10) . . . . ?
C23 C20 C21 C26 59.9(9) . . . . ?
C9 C20 C22 C28 -179.9(7) . . . . ?
C23 C20 C22 C28 -60.2(8) . . . . ?
C21 C20 C22 C28 59.8(9) . . . . ?
C9 C20 C23 C24 -177.6(7) . . . . ?
C22 C20 C23 C24 60.1(8) . . . . ?
C21 C20 C23 C24 -59.9(9) . . . . ?
C20 C23 C24 C29 -59.1(9) . . . . ?
C20 C23 C24 C25 59.7(8) . . . . ?
C29 C24 C25 C26 58.5(9) . . . . ?
C23 C24 C25 C26 -60.1(8) . . . . ?
C24 C25 C26 C27 -59.3(9) . . . . ?
C24 C25 C26 C21 59.6(8) . . . . ?
C20 C21 C26 C25 -59.4(10) . . . . ?
C20 C21 C26 C27 60.4(10) . . . . ?
C25 C26 C27 C28 59.4(8) . . . . ?
C21 C26 C27 C28 -60.0(8) . . . . ?
C26 C27 C28 C29 -58.9(9) . . . . ?
C26 C27 C28 C22 59.6(7) . . . . ?
C20 C22 C28 C29 59.3(8) . . . . ?
C20 C22 C28 C27 -59.6(8) . . . . ?
C27 C28 C29 C24 59.2(9) . . . . ?
C22 C28 C29 C24 -60.0(8) . . . . ?
C25 C24 C29 C28 -58.6(9) . . . . ?
C23 C24 C29 C28 60.5(9) . . . . ?
N2 C9 C20A C22A 11(3) . . . . ?
C8 C9 C20A C22A -170.8(12) . . . . ?
N2 C9 C20A C23A -115.1(19) . . . . ?
C8 C9 C20A C23A 63(3) . . . . ?
N2 C9 C20A C21A 129.4(16) . . . . ?
C8 C9 C20A C21A -52(3) . . . . ?
C22A C20A C21A C26A -52(2) . . . . ?
C9 C20A C21A C26A -179.8(18) . . . . ?
C23A C20A C21A C26A 56(2) . . . . ?
C9 C20A C22A C28A 173.3(18) . . . . ?
C23A C20A C22A C28A -55(2) . . . . ?
C21A C20A C22A C28A 52(2) . . . . ?
C22A C20A C23A C24A 53(2) . . . . ?
C9 C20A C23A C24A -173.1(18) . . . . ?
C21A C20A C23A C24A -54(2) . . . . ?
C20A C23A C24A C29A -61(2) . . . . ?
C20A C23A C24A C25A 60(2) . . . . ?
C23A C24A C25A C26A -60(2) . . . . ?
C29A C24A C25A C26A 61(2) . . . . ?
C24A C25A C26A C27A -58(2) . . . . ?
C24A C25A C26A C21A 57(2) . . . . ?
C20A C21A C26A C25A -59(2) . . . . ?
C20A C21A C26A C27A 56(2) . . . . ?
C25A C26A C27A C28A 56(2) . . . . ?
C21A C26A C27A C28A -58(2) . . . . ?
C26A C27A C28A C29A -59(2) . . . . ?
C26A C27A C28A C22A 61(2) . . . . ?
C20A C22A C28A C27A -60(2) . . . . ?
C20A C22A C28A C29A 61(2) . . . . ?
C27A C28A C29A C24A 60(2) . . . . ?
C22A C28A C29A C24A -60.5(18) . . . . ?
C23A C24A C29A C28A 61.8(19) . . . . ?
C25A C24A C29A C28A -60(2) . . . . ?
C4 C5 C30 C31 -73.8(6) . . . . ?
C6 C5 C30 C31 103.7(6) . . . . ?
C4 C5 C30 C35 101.9(5) . . . . ?
C6 C5 C30 C35 -80.6(6) . . . . ?
C35 C30 C31 F1 -178.8(4) . . . . ?
C5 C30 C31 F1 -3.0(8) . . . . ?
C35 C30 C31 C32 1.8(8) . . . . ?
C5 C30 C31 C32 177.6(5) . . . . ?
F1 C31 C32 F2 0.4(7) . . . . ?
C30 C31 C32 F2 179.8(5) . . . . ?
F1 C31 C32 C33 -179.9(5) . . . . ?
C30 C31 C32 C33 -0.5(8) . . . . ?
F2 C32 C33 F3 -1.5(8) . . . . ?
C31 C32 C33 F3 178.8(4) . . . . ?
F2 C32 C33 C34 178.9(5) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
F3 C33 C34 F4 1.5(8) . . . . ?
C32 C33 C34 F4 -179.0(5) . . . . ?
F3 C33 C34 C35 -179.0(4) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
F4 C34 C35 F5 0.2(7) . . . . ?
C33 C34 C35 F5 -179.4(5) . . . . ?
F4 C34 C35 C30 -179.6(4) . . . . ?
C33 C34 C35 C30 0.8(8) . . . . ?
C31 C30 C35 F5 178.3(4) . . . . ?
C5 C30 C35 F5 2.1(7) . . . . ?
C31 C30 C35 C34 -1.9(7) . . . . ?
C5 C30 C35 C34 -178.1(4) . . . . ?
C39 N3 C36 C37 -0.4(5) . . . . ?
Cr2 N3 C36 C37 141.8(4) . . . . ?
C39 N3 C36 C45 176.6(4) . . . . ?
Cr2 N3 C36 C45 -41.1(7) . . . . ?
N3 C36 C37 C38 -1.0(5) . . . . ?
C45 C36 C37 C38 -177.8(4) . . . . ?
C36 C37 C38 C39 1.9(5) . . . . ?
C36 N3 C39 C40 -169.5(4) . . . . ?
Cr2 N3 C39 C40 39.1(5) . . . . ?
C36 N3 C39 C38 1.6(5) . . . . ?
Cr2 N3 C39 C38 -149.9(3) . . . . ?
C37 C38 C39 N3 -2.2(5) . . . . ?
C37 C38 C39 C40 168.0(5) . . . . ?
N3 C39 C40 C41 4.7(7) . . . . ?
C38 C39 C40 C41 -164.4(5) . . . . ?
N3 C39 C40 C65 -178.6(4) . . . . ?
C38 C39 C40 C65 12.3(7) . . . . ?
C39 C40 C41 N4 -5.6(7) . . . . ?
C65 C40 C41 N4 177.6(4) . . . . ?
C39 C40 C41 C42 158.9(5) . . . . ?
C65 C40 C41 C42 -17.9(7) . . . . ?
C44 N4 C41 C40 165.2(4) . . . . ?
Cr2 N4 C41 C40 -37.5(5) . . . . ?
C44 N4 C41 C42 -2.2(5) . . . . ?
Cr2 N4 C41 C42 155.1(3) . . . . ?
C40 C41 C42 C43 -164.2(5) . . . . ?
N4 C41 C42 C43 1.9(5) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C41 N4 C44 C43 1.7(5) . . . . ?
Cr2 N4 C44 C43 -147.8(3) . . . . ?
C41 N4 C44 C55 -173.2(4) . . . . ?
Cr2 N4 C44 C55 37.3(6) . . . . ?
C42 C43 C44 N4 -0.5(5) . . . . ?
C42 C43 C44 C55 174.1(4) . . . . ?
N3 C36 C45 C47 -1.7(6) . . . . ?
C37 C36 C45 C47 174.7(4) . . . . ?
N3 C36 C45 C46 120.4(5) . . . . ?
C37 C36 C45 C46 -63.1(6) . . . . ?
N3 C36 C45 C48 -120.7(5) . . . . ?
C37 C36 C45 C48 55.8(6) . . . . ?
C36 C45 C46 C51 177.4(4) . . . . ?
C47 C45 C46 C51 -58.6(5) . . . . ?
C48 C45 C46 C51 58.4(5) . . . . ?
C36 C45 C47 C53 -178.9(4) . . . . ?
C46 C45 C47 C53 58.1(5) . . . . ?
C48 C45 C47 C53 -59.4(5) . . . . ?
C36 C45 C48 C49 -178.9(4) . . . . ?
C47 C45 C48 C49 59.3(5) . . . . ?
C46 C45 C48 C49 -58.7(5) . . . . ?
C45 C48 C49 C54 -59.5(6) . . . . ?
C45 C48 C49 C50 59.3(6) . . . . ?
C54 C49 C50 C51 58.8(6) . . . . ?
C48 C49 C50 C51 -59.5(6) . . . . ?
C45 C46 C51 C50 -60.0(6) . . . . ?
C45 C46 C51 C52 60.3(6) . . . . ?
C49 C50 C51 C46 60.2(6) . . . . ?
C49 C50 C51 C52 -60.0(6) . . . . ?
C46 C51 C52 C53 -60.8(6) . . . . ?
C50 C51 C52 C53 59.6(5) . . . . ?
C45 C47 C53 C54 60.4(6) . . . . ?
C45 C47 C53 C52 -59.5(5) . . . . ?
C51 C52 C53 C54 -58.8(6) . . . . ?
C51 C52 C53 C47 60.2(5) . . . . ?
C47 C53 C54 C49 -60.4(6) . . . . ?
C52 C53 C54 C49 58.9(6) . . . . ?
C48 C49 C54 C53 59.9(6) . . . . ?
C50 C49 C54 C53 -58.4(6) . . . . ?
N4 C44 C55 C58 9.4(6) . . . . ?
C43 C44 C55 C58 -164.5(4) . . . . ?
N4 C44 C55 C57 128.9(4) . . . . ?
C43 C44 C55 C57 -45.1(6) . . . . ?
N4 C44 C55 C56 -112.2(5) . . . . ?
C43 C44 C55 C56 73.8(6) . . . . ?
C44 C55 C56 C61 -179.7(4) . . . . ?
C58 C55 C56 C61 56.9(5) . . . . ?
C57 C55 C56 C61 -59.4(5) . . . . ?
C44 C55 C57 C63 -178.6(4) . . . . ?
C58 C55 C57 C63 -57.0(5) . . . . ?
C56 C55 C57 C63 59.7(5) . . . . ?
C44 C55 C58 C59 177.6(4) . . . . ?
C57 C55 C58 C59 57.1(5) . . . . ?
C56 C55 C58 C59 -58.8(5) . . . . ?
C55 C58 C59 C64 -59.3(5) . . . . ?
C55 C58 C59 C60 60.9(5) . . . . ?
C58 C59 C60 C61 -60.3(5) . . . . ?
C64 C59 C60 C61 60.3(5) . . . . ?
C55 C56 C61 C62 61.2(5) . . . . ?
C55 C56 C61 C60 -59.2(5) . . . . ?
C59 C60 C61 C62 -60.1(5) . . . . ?
C59 C60 C61 C56 60.4(5) . . . . ?
C56 C61 C62 C63 -60.7(5) . . . . ?
C60 C61 C62 C63 60.2(5) . . . . ?
C55 C57 C63 C64 59.2(5) . . . . ?
C55 C57 C63 C62 -60.2(5) . . . . ?
C61 C62 C63 C64 -60.1(5) . . . . ?
C61 C62 C63 C57 59.5(5) . . . . ?
C58 C59 C64 C63 59.1(5) . . . . ?
C60 C59 C64 C63 -60.4(5) . . . . ?
C57 C63 C64 C59 -58.8(5) . . . . ?
C62 C63 C64 C59 59.9(5) . . . . ?
C41 C40 C65 C70 -73.2(6) . . . . ?
C39 C40 C65 C70 109.7(5) . . . . ?
C41 C40 C65 C66 104.9(5) . . . . ?
C39 C40 C65 C66 -72.1(6) . . . . ?
C70 C65 C66 F10 -179.8(4) . . . . ?
C40 C65 C66 F10 2.0(7) . . . . ?
C70 C65 C66 C67 0.5(7) . . . . ?
C40 C65 C66 C67 -177.7(4) . . . . ?
F10 C66 C67 F9 -1.1(6) . . . . ?
C65 C66 C67 F9 178.6(4) . . . . ?
F10 C66 C67 C68 -179.7(4) . . . . ?
C65 C66 C67 C68 -0.1(7) . . . . ?
F9 C67 C68 F8 0.0(7) . . . . ?
C66 C67 C68 F8 178.7(4) . . . . ?
F9 C67 C68 C69 -179.1(4) . . . . ?
C66 C67 C68 C69 -0.4(8) . . . . ?
F8 C68 C69 F7 1.7(8) . . . . ?
C67 C68 C69 F7 -179.1(5) . . . . ?
F8 C68 C69 C70 -178.7(5) . . . . ?
C67 C68 C69 C70 0.4(8) . . . . ?
F7 C69 C70 F6 -0.3(8) . . . . ?
C68 C69 C70 F6 -179.8(5) . . . . ?
F7 C69 C70 C65 179.6(5) . . . . ?
C68 C69 C70 C65 0.1(8) . . . . ?
C66 C65 C70 F6 179.3(4) . . . . ?
C40 C65 C70 F6 -2.4(7) . . . . ?
C66 C65 C70 C69 -0.5(7) . . . . ?
C40 C65 C70 C69 177.7(5) . . . . ?
C04C C03V C03Y C02G 59.3(5) . . . . ?
C041 C03V C03Y C02G -61.7(5) . . . . ?
C79 C02G C03Y C03V -179.8(4) . . . . ?
C042 C02G C03Y C03V -58.5(5) . . . . ?
C04A C02G C03Y C03V 60.1(5) . . . . ?
C79 C02G C04A C04B 179.5(4) . . . . ?
C042 C02G C04A C04B 58.9(5) . . . . ?
C03Y C02G C04A C04B -59.1(5) . . . . ?
C02G C04A C04B C041 60.1(6) . . . . ?
C02G C04A C04B C04J -59.9(6) . . . . ?
C03Y C03V C04C C04H -60.9(5) . . . . ?
C041 C03V C04C C04H 60.2(6) . . . . ?
C03V C04C C04H C04J -58.3(6) . . . . ?
C03V C04C C04H C042 60.6(6) . . . . ?
C04C C04H C04J C04B 58.0(6) . . . . ?
C042 C04H C04J C04B -60.9(6) . . . . ?
C041 C04B C04J C04H -59.6(6) . . . . ?
C04A C04B C04J C04H 61.4(6) . . . . ?
C04A C04B C041 C03V -59.2(6) . . . . ?
C04J C04B C041 C03V 60.6(6) . . . . ?
C04C C03V C041 C04B -61.2(6) . . . . ?
C03Y C03V C041 C04B 59.9(6) . . . . ?
C79 C02G C042 C04H -178.6(4) . . . . ?
C04A C02G C042 C04H -58.3(5) . . . . ?
C03Y C02G C042 C04H 59.1(5) . . . . ?
C04C C04H C042 C02G -60.4(6) . . . . ?
C04J C04H C042 C02G 59.4(6) . . . . ?
C74 N7 C71 C72 -2.9(5) . . . . ?
Cr4 N7 C71 C72 140.6(4) . . . . ?
C74 N7 C71 C80 171.9(4) . . . . ?
Cr4 N7 C71 C80 -44.5(6) . . . . ?
N7 C71 C72 C73 1.0(5) . . . . ?
C80 C71 C72 C73 -173.4(4) . . . . ?
C71 C72 C73 C74 1.3(5) . . . . ?
C71 N7 C74 C75 -166.8(4) . . . . ?
Cr4 N7 C74 C75 40.6(5) . . . . ?
C71 N7 C74 C73 3.8(5) . . . . ?
Cr4 N7 C74 C73 -148.9(3) . . . . ?
C72 C73 C74 N7 -3.1(5) . . . . ?
C72 C73 C74 C75 166.5(5) . . . . ?
N7 C74 C75 C76 4.9(7) . . . . ?
C73 C74 C75 C76 -163.5(5) . . . . ?
N7 C74 C75 C90 -177.6(4) . . . . ?
C73 C74 C75 C90 13.9(7) . . . . ?
C74 C75 C76 N8 -8.7(7) . . . . ?
C90 C75 C76 N8 173.9(4) . . . . ?
C74 C75 C76 C77 159.6(5) . . . . ?
C90 C75 C76 C77 -17.8(7) . . . . ?
C79 N8 C76 C75 167.6(4) . . . . ?
Cr4 N8 C76 C75 -34.0(5) . . . . ?
C79 N8 C76 C77 -2.7(5) . . . . ?
Cr4 N8 C76 C77 155.7(3) . . . . ?
C75 C76 C77 C78 -166.0(5) . . . . ?
N8 C76 C77 C78 3.5(5) . . . . ?
C76 C77 C78 C79 -2.9(5) . . . . ?
C76 N8 C79 C78 0.9(5) . . . . ?
Cr4 N8 C79 C78 -149.3(4) . . . . ?
C76 N8 C79 C02G -175.5(4) . . . . ?
Cr4 N8 C79 C02G 34.3(7) . . . . ?
C77 C78 C79 N8 1.3(6) . . . . ?
C77 C78 C79 C02G 177.6(4) . . . . ?
C042 C02G C79 N8 -114.7(5) . . . . ?
C04A C02G C79 N8 124.9(5) . . . . ?
C03Y C02G C79 N8 5.9(6) . . . . ?
C042 C02G C79 C78 69.4(6) . . . . ?
C04A C02G C79 C78 -50.9(6) . . . . ?
C03Y C02G C79 C78 -170.0(4) . . . . ?
N7 C71 C80 C82 -2.9(6) . . . . ?
C72 C71 C80 C82 170.9(4) . . . . ?
N7 C71 C80 C81 119.2(4) . . . . ?
C72 C71 C80 C81 -67.0(6) . . . . ?
N7 C71 C80 C83 -122.5(4) . . . . ?
C72 C71 C80 C83 51.3(6) . . . . ?
C71 C80 C81 C86 178.4(4) . . . . ?
C82 C80 C81 C86 -57.8(5) . . . . ?
C83 C80 C81 C86 59.9(5) . . . . ?
C71 C80 C82 C88 -176.7(4) . . . . ?
C81 C80 C82 C88 59.2(5) . . . . ?
C83 C80 C82 C88 -57.6(5) . . . . ?
C71 C80 C83 C84 178.5(4) . . . . ?
C82 C80 C83 C84 57.2(5) . . . . ?
C81 C80 C83 C84 -60.3(5) . . . . ?
C80 C83 C84 C85 60.6(5) . . . . ?
C80 C83 C84 C89 -58.4(5) . . . . ?
C89 C84 C85 C86 59.3(5) . . . . ?
C83 C84 C85 C86 -59.4(5) . . . . ?
C84 C85 C86 C81 60.3(5) . . . . ?
C84 C85 C86 C87 -60.6(5) . . . . ?
C80 C81 C86 C85 -61.0(5) . . . . ?
C80 C81 C86 C87 59.7(5) . . . . ?
C85 C86 C87 C88 60.2(5) . . . . ?
C81 C86 C87 C88 -60.7(5) . . . . ?
C80 C82 C88 C89 60.1(5) . . . . ?
C80 C82 C88 C87 -61.3(5) . . . . ?
C86 C87 C88 C89 -60.1(5) . . . . ?
C86 C87 C88 C82 61.0(5) . . . . ?
C82 C88 C89 C84 -60.8(5) . . . . ?
C87 C88 C89 C84 59.7(5) . . . . ?
C85 C84 C89 C88 -58.8(5) . . . . ?
C83 C84 C89 C88 59.7(5) . . . . ?
C76 C75 C90 C91 73.1(6) . . . . ?
C74 C75 C90 C91 -104.6(5) . . . . ?
C76 C75 C90 C95 -104.3(5) . . . . ?
C74 C75 C90 C95 77.9(5) . . . . ?
C95 C90 C91 F20 179.1(4) . . . . ?
C75 C90 C91 F20 1.6(7) . . . . ?
C95 C90 C91 C92 -2.3(7) . . . . ?
C75 C90 C91 C92 -179.8(4) . . . . ?
F20 C91 C92 F19 0.2(6) . . . . ?
C90 C91 C92 F19 -178.5(4) . . . . ?
F20 C91 C92 C93 -178.8(4) . . . . ?
C90 C91 C92 C93 2.5(7) . . . . ?
F19 C92 C93 F18 1.1(7) . . . . ?
C91 C92 C93 F18 -179.8(4) . . . . ?
F19 C92 C93 C94 179.2(4) . . . . ?
C91 C92 C93 C94 -1.8(7) . . . . ?
F18 C93 C94 F17 -2.4(7) . . . . ?
C92 C93 C94 F17 179.6(4) . . . . ?
F18 C93 C94 C95 179.1(4) . . . . ?
C92 C93 C94 C95 1.1(7) . . . . ?
F17 C94 C95 F16 -0.4(7) . . . . ?
C93 C94 C95 F16 178.1(4) . . . . ?
F17 C94 C95 C90 -179.5(4) . . . . ?
C93 C94 C95 C90 -0.9(7) . . . . ?
C91 C90 C95 F16 -177.6(4) . . . . ?
C75 C90 C95 F16 0.1(6) . . . . ?
C91 C90 C95 C94 1.5(7) . . . . ?
C75 C90 C95 C94 179.1(4) . . . . ?
C99 N5 C96 C97 -2.6(5) . . . . ?
Cr3 N5 C96 C97 132.7(4) . . . . ?
C99 N5 C96 C105 171.8(4) . . . . ?
Cr3 N5 C96 C105 -52.9(6) . . . . ?
N5 C96 C97 C98 1.8(5) . . . . ?
C105 C96 C97 C98 -172.2(4) . . . . ?
C96 C97 C98 C99 -0.3(5) . . . . ?
C96 N5 C99 C100 -168.4(4) . . . . ?
Cr3 N5 C99 C100 45.0(5) . . . . ?
C96 N5 C99 C98 2.5(5) . . . . ?
Cr3 N5 C99 C98 -144.1(3) . . . . ?
C97 C98 C99 C100 168.6(5) . . . . ?
C97 C98 C99 N5 -1.3(5) . . . . ?
N5 C99 C100 C101 3.1(7) . . . . ?
C98 C99 C100 C101 -165.6(5) . . . . ?
N5 C99 C100 C125 -179.1(6) . . . . ?
C98 C99 C100 C125 12.1(9) . . . . ?
N5 C99 C100 C225 -178.7(5) . . . . ?
C98 C99 C100 C225 12.6(8) . . . . ?
C99 C100 C101 C102 157.7(5) . . . . ?
C125 C100 C101 C102 -20.1(8) . . . . ?
C225 C100 C101 C102 -20.4(8) . . . . ?
C99 C100 C101 N6 -11.9(7) . . . . ?
C125 C100 C101 N6 170.3(6) . . . . ?
C225 C100 C101 N6 170.0(5) . . . . ?
C104 N6 C101 C100 168.5(4) . . . . ?
Cr3 N6 C101 C100 -31.1(5) . . . . ?
C104 N6 C101 C102 -2.9(5) . . . . ?
Cr3 N6 C101 C102 157.5(3) . . . . ?
C100 C101 C102 C103 -167.6(5) . . . . ?
N6 C101 C102 C103 3.1(5) . . . . ?
C101 C102 C103 C104 -2.1(5) . . . . ?
C101 N6 C104 C103 1.6(5) . . . . ?
Cr3 N6 C104 C103 -150.5(4) . . . . ?
C101 N6 C104 C115 -176.8(4) . . . . ?
Cr3 N6 C104 C115 31.0(7) . . . . ?
C102 C103 C104 N6 0.3(5) . . . . ?
C102 C103 C104 C115 178.7(4) . . . . ?
N5 C96 C105 C107 3.4(6) . . . . ?
C97 C96 C105 C107 176.6(4) . . . . ?
N5 C96 C105 C106 125.7(5) . . . . ?
C97 C96 C105 C106 -61.1(6) . . . . ?
N5 C96 C105 C108 -114.9(5) . . . . ?
C97 C96 C105 C108 58.3(6) . . . . ?
C96 C105 C106 C111 178.1(4) . . . . ?
C107 C105 C106 C111 -58.0(5) . . . . ?
C108 C105 C106 C111 58.6(5) . . . . ?
C96 C105 C107 C113 -178.1(4) . . . . ?
C106 C105 C107 C113 58.0(5) . . . . ?
C108 C105 C107 C113 -59.2(5) . . . . ?
C96 C105 C108 C109 -179.4(4) . . . . ?
C107 C105 C108 C109 59.7(5) . . . . ?
C106 C105 C108 C109 -57.7(5) . . . . ?
C105 C108 C109 C110 59.4(5) . . . . ?
C105 C108 C109 C114 -61.1(5) . . . . ?
C108 C109 C110 C111 -60.4(5) . . . . ?
C114 C109 C110 C111 59.2(5) . . . . ?
C105 C106 C111 C112 60.3(5) . . . . ?
C105 C106 C111 C110 -60.8(5) . . . . ?
C109 C110 C111 C112 -59.7(5) . . . . ?
C109 C110 C111 C106 60.9(5) . . . . ?
C106 C111 C112 C113 -60.8(5) . . . . ?
C110 C111 C112 C113 59.5(5) . . . . ?
C105 C107 C113 C114 60.9(5) . . . . ?
C105 C107 C113 C112 -59.9(5) . . . . ?
C111 C112 C113 C107 60.7(5) . . . . ?
C111 C112 C113 C114 -59.7(5) . . . . ?
C107 C113 C114 C109 -60.8(5) . . . . ?
C112 C113 C114 C109 59.7(5) . . . . ?
C110 C109 C114 C113 -59.5(5) . . . . ?
C108 C109 C114 C113 60.8(5) . . . . ?
N6 C104 C115 C118 9.8(6) . . . . ?
C103 C104 C115 C118 -168.4(5) . . . . ?
N6 C104 C115 C116 -111.5(5) . . . . ?
C103 C104 C115 C116 70.3(6) . . . . ?
N6 C104 C115 C117 129.8(5) . . . . ?
C103 C104 C115 C117 -48.3(6) . . . . ?
C104 C115 C116 C121 -177.8(5) . . . . ?
C118 C115 C116 C121 58.5(6) . . . . ?
C117 C115 C116 C121 -59.0(6) . . . . ?
C104 C115 C117 C123 178.2(4) . . . . ?
C118 C115 C117 C123 -59.0(6) . . . . ?
C116 C115 C117 C123 58.8(6) . . . . ?
C104 C115 C118 C119 179.5(4) . . . . ?
C116 C115 C118 C119 -58.7(5) . . . . ?
C117 C115 C118 C119 59.1(5) . . . . ?
C115 C118 C119 C124 -60.4(6) . . . . ?
C115 C118 C119 C120 60.0(6) . . . . ?
C124 C119 C120 C121 60.2(6) . . . . ?
C118 C119 C120 C121 -60.1(6) . . . . ?
C119 C120 C121 C122 -60.2(6) . . . . ?
C119 C120 C121 C116 60.4(6) . . . . ?
C115 C116 C121 C120 -60.0(6) . . . . ?
C115 C116 C121 C122 60.4(6) . . . . ?
C120 C121 C122 C123 60.4(6) . . . . ?
C116 C121 C122 C123 -60.3(7) . . . . ?
C121 C122 C123 C124 -59.8(6) . . . . ?
C121 C122 C123 C117 60.2(6) . . . . ?
C115 C117 C123 C124 60.1(6) . . . . ?
C115 C117 C123 C122 -59.8(6) . . . . ?
C120 C119 C124 C123 -60.1(6) . . . . ?
C118 C119 C124 C123 60.2(6) . . . . ?
C122 C123 C124 C119 59.8(6) . . . . ?
C117 C123 C124 C119 -60.5(6) . . . . ?
C101 C100 C125 C126 74.4(11) . . . . ?
C99 C100 C125 C126 -103.5(10) . . . . ?
C101 C100 C125 C130 -104.4(7) . . . . ?
C99 C100 C125 C130 77.6(8) . . . . ?
C130 C125 C126 F11 178.8(11) . . . . ?
C100 C125 C126 F11 0.0(13) . . . . ?
C130 C125 C126 C127 0.0 . . . . ?
C100 C125 C126 C127 -178.8(12) . . . . ?
F11 C126 C127 F12 0.5(13) . . . . ?
C125 C126 C127 F12 179.3(12) . . . . ?
F11 C126 C127 C128 -178.8(11) . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
F12 C127 C128 F13 0.0(15) . . . . ?
C126 C127 C128 F13 179.4(14) . . . . ?
F12 C127 C128 C129 -179.3(12) . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
F13 C128 C129 F14 -3(2) . . . . ?
C127 C128 C129 F14 176.1(19) . . . . ?
F13 C128 C129 C130 -179.4(13) . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
F14 C129 C130 F15 -1(2) . . . . ?
C128 C129 C130 F15 174.4(15) . . . . ?
F14 C129 C130 C125 -176(2) . . . . ?
C128 C129 C130 C125 0.0 . . . . ?
C126 C125 C130 F15 -174.2(15) . . . . ?
C100 C125 C130 F15 4.7(12) . . . . ?
C126 C125 C130 C129 0.0 . . . . ?
C100 C125 C130 C129 178.9(11) . . . . ?
C101 C100 C225 C226 94.8(8) . . . . ?
C99 C100 C225 C226 -83.5(8) . . . . ?
C101 C100 C225 C230 -84.3(7) . . . . ?
C99 C100 C225 C230 97.3(6) . . . . ?
C230 C225 C226 F11A 177.4(8) . . . . ?
C100 C225 C226 F11A -1.8(9) . . . . ?
C230 C225 C226 C227 0.0 . . . . ?
C100 C225 C226 C227 -179.1(8) . . . . ?
F11A C226 C227 F12A -0.4(10) . . . . ?
C225 C226 C227 F12A 177.1(9) . . . . ?
F11A C226 C227 C228 -177.5(8) . . . . ?
C225 C226 C227 C228 0.0 . . . . ?
F12A C227 C228 F13A 2.9(12) . . . . ?
C226 C227 C228 F13A -179.9(11) . . . . ?
F12A C227 C228 C229 -177.1(9) . . . . ?
C226 C227 C228 C229 0.0 . . . . ?
F13A C228 C229 F14A 2.8(19) . . . . ?
C227 C228 C229 F14A -177.1(17) . . . . ?
F13A C228 C229 C230 179.9(11) . . . . ?
C227 C228 C229 C230 0.0 . . . . ?
F14A C229 C230 F15A 1.7(16) . . . . ?
C228 C229 C230 F15A -175.6(11) . . . . ?
F14A C229 C230 C225 177.3(16) . . . . ?
C228 C229 C230 C225 0.0 . . . . ?
C226 C225 C230 F15A 175.6(12) . . . . ?
C100 C225 C230 F15A -5.3(10) . . . . ?
C226 C225 C230 C229 0.0 . . . . ?
C100 C225 C230 C229 179.2(8) . . . . ?
C6S C1S C2S C3S 1.3(10) . . . . ?
C1S C2S C3S C4S 0.2(10) . . . . ?
C2S C3S C4S C5S -2.4(10) . . . . ?
C3S C4S C5S C6S 3.2(10) . . . . ?
C2S C1S C6S C5S -0.6(11) . . . . ?
C4S C5S C6S C1S -1.6(11) . . . . ?
C12S C7S C8S C9S 4.5(12) . . . . ?
C7S C8S C9S C10S -3.9(14) . . . . ?
C8S C9S C10S C11S 3.5(12) . . . . ?
C9S C10S C11S C12S -3.7(10) . . . . ?
C8S C7S C12S C11S -4.8(11) . . . . ?
C10S C11S C12S C7S 4.5(10) . . . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.096


# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: This is because of geometric limitation of the beam stop on D8 Venture diffractomer.
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1967094'
loop_
_audit_author_name
_audit_author_address
'Yuyang Dong'
;Harvard Univerisity
United States of America
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H50 Cr F8 N2 O5 S'
_chemical_formula_sum            'C44 H50 Cr F8 N2 O5 S'
_chemical_formula_weight         922.92

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3653(4)
_cell_length_b                   17.4031(7)
_cell_length_c                   21.1322(5)
_cell_angle_alpha                93.966(3)
_cell_angle_beta                 102.004(2)
_cell_angle_gamma                96.269(3)
_cell_volume                     4045.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      66.7

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.570
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I/mS microfocus tube'
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48836
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_full        66.595
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             13372
_reflns_number_gt                8664
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1158P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13372
_refine_ls_number_parameters     1209
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1757
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.54595(8) 0.25510(5) 0.06491(4) 0.0275(2) Uani 1 1 d D . . . .
F1 F 0.4839(3) 0.52805(19) 0.14720(14) 0.0341(7) Uani 1 1 d . . . . .
F2 F 0.4999(3) 0.6606(2) 0.22361(17) 0.0430(8) Uani 1 1 d . . . . .
F3 F 0.6635(3) 0.68585(19) 0.33901(16) 0.0421(8) Uani 1 1 d . . . . .
F4 F 0.8157(3) 0.5793(2) 0.37531(15) 0.0453(8) Uani 1 1 d . . . . .
F5 F 0.8031(3) 0.4473(2) 0.29781(15) 0.0420(8) Uani 1 1 d . . . . .
O2 O 0.6523(4) 0.1755(2) 0.10602(18) 0.0360(9) Uani 1 1 d . . . . .
S1 S 0.44817(16) 0.13786(10) -0.06954(8) 0.0342(4) Uani 0.889(3) 1 d D . P A 1
O3 O 0.5225(4) 0.2018(3) -0.0284(2) 0.0427(11) Uani 0.889(3) 1 d D . P A 1
O4 O 0.4043(5) 0.0780(3) -0.0355(3) 0.0563(13) Uani 0.889(3) 1 d D . P A 1
O5 O 0.4960(5) 0.1141(3) -0.1248(3) 0.0547(14) Uani 0.889(3) 1 d D . P A 1
C44 C 0.3123(6) 0.1799(4) -0.1063(3) 0.0473(18) Uani 0.889(3) 1 d D . P A 1
F6 F 0.2289(4) 0.1246(3) -0.1404(2) 0.0619(12) Uani 0.889(3) 1 d D . P A 1
F7 F 0.2666(4) 0.2147(3) -0.0614(2) 0.0598(12) Uani 0.889(3) 1 d D . P A 1
F8 F 0.3393(5) 0.2336(3) -0.1461(2) 0.0651(13) Uani 0.889(3) 1 d D . P A 1
S1A S 0.3881(13) 0.1561(7) -0.0817(6) 0.0342(4) Uani 0.111(3) 1 d D . P A 2
O3A O 0.422(2) 0.2026(15) -0.0214(8) 0.0427(11) Uani 0.111(3) 1 d D . P A 2
O4A O 0.325(2) 0.0802(10) -0.0812(14) 0.0563(13) Uani 0.111(3) 1 d D . P A 2
O5A O 0.487(2) 0.155(2) -0.1161(14) 0.0547(14) Uani 0.111(3) 1 d D . P A 2
C44A C 0.2784(19) 0.2026(13) -0.1371(10) 0.0473(18) Uani 0.111(3) 1 d D . P A 2
F6A F 0.1622(18) 0.1691(16) -0.1613(14) 0.0619(12) Uani 0.111(3) 1 d D . P A 2
F7A F 0.272(3) 0.2740(16) -0.1134(15) 0.0598(12) Uani 0.111(3) 1 d D . P A 2
F8A F 0.325(3) 0.208(2) -0.1916(14) 0.0651(13) Uani 0.111(3) 1 d D . P A 2
N1 N 0.7084(4) 0.3494(3) 0.0858(2) 0.0263(9) Uani 1 1 d . . . . .
N2 N 0.4947(4) 0.2812(3) 0.1532(2) 0.0270(9) Uani 1 1 d . . . . .
C1 C 0.8039(4) 0.3730(3) 0.0594(2) 0.0262(10) Uani 1 1 d D . . . .
C2 C 0.8697(5) 0.4434(3) 0.0929(2) 0.0302(11) Uani 1 1 d . . . . .
H2 H 0.9415 0.4700 0.0844 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8100(4) 0.4655(3) 0.1396(2) 0.0288(11) Uani 1 1 d . . . . .
H3 H 0.8310 0.5111 0.1690 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7099(4) 0.4067(3) 0.1356(2) 0.0264(10) Uani 1 1 d . . . . .
C5 C 0.6285(5) 0.4078(3) 0.1773(2) 0.0291(11) Uani 1 1 d . . . . .
C6 C 0.5355(5) 0.3546(3) 0.1870(2) 0.0289(11) Uani 1 1 d . . . . .
C7 C 0.4639(5) 0.3660(3) 0.2349(3) 0.0333(12) Uani 1 1 d . . . . .
H7 H 0.4716 0.4107 0.2646 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3835(5) 0.3013(3) 0.2297(3) 0.0344(12) Uani 1 1 d . . . . .
H8 H 0.3250 0.2924 0.2555 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4020(5) 0.2487(3) 0.1787(2) 0.0304(11) Uani 1 1 d . . . . .
C10 C 0.8424(15) 0.3321(9) 0.0020(8) 0.022(3) Uani 0.757(6) 1 d D . P B 1
C11 C 0.7416(7) 0.3341(5) -0.0606(3) 0.0345(16) Uani 0.757(6) 1 d D . P B 1
H11A H 0.6629 0.3094 -0.0540 0.041 Uiso 0.757(6) 1 calc R U P B 1
H11B H 0.7333 0.3886 -0.0694 0.041 Uiso 0.757(6) 1 calc R U P B 1
C12 C 0.8492(6) 0.2451(4) 0.0132(3) 0.0305(14) Uani 0.757(6) 1 d D . P B 1
H12A H 0.9109 0.2410 0.0531 0.037 Uiso 0.757(6) 1 calc R U P B 1
H12B H 0.7698 0.2208 0.0193 0.037 Uiso 0.757(6) 1 calc R U P B 1
C13 C 0.9610(7) 0.3679(5) -0.0083(4) 0.0417(18) Uani 0.757(6) 1 d D . P B 1
H13A H 1.0253 0.3654 0.0309 0.050 Uiso 0.757(6) 1 calc R U P B 1
H13B H 0.9571 0.4231 -0.0158 0.050 Uiso 0.757(6) 1 calc R U P B 1
C14 C 0.9935(15) 0.3204(10) -0.0721(9) 0.060(4) Uani 0.757(6) 1 d D . P B 1
H14 H 1.0733 0.3441 -0.0793 0.072 Uiso 0.757(6) 1 calc R U P B 1
C15 C 0.8983(9) 0.3290(5) -0.1272(5) 0.045(2) Uani 0.757(6) 1 d D . P B 1
H15A H 0.9173 0.3053 -0.1672 0.054 Uiso 0.757(6) 1 calc R U P B 1
H15B H 0.8939 0.3848 -0.1318 0.054 Uiso 0.757(6) 1 calc R U P B 1
C16 C 0.7756(8) 0.2901(5) -0.1190(4) 0.041(2) Uani 0.757(6) 1 d D . P B 1
H16 H 0.7124 0.2924 -0.1593 0.049 Uiso 0.757(6) 1 calc R U P B 1
C17 C 0.7835(9) 0.2048(6) -0.1047(5) 0.035(2) Uani 0.757(6) 1 d D . P B 1
H17A H 0.7048 0.1809 -0.0975 0.042 Uiso 0.757(6) 1 calc R U P B 1
H17B H 0.8023 0.1749 -0.1421 0.042 Uiso 0.757(6) 1 calc R U P B 1
C18 C 0.8821(7) 0.2025(5) -0.0446(4) 0.0336(18) Uani 0.757(6) 1 d D . P B 1
H18 H 0.8895 0.1473 -0.0360 0.040 Uiso 0.757(6) 1 calc R U P B 1
C19 C 1.0026(7) 0.2412(6) -0.0544(4) 0.040(2) Uani 0.757(6) 1 d D . P B 1
H19A H 1.0650 0.2424 -0.0138 0.048 Uiso 0.757(6) 1 calc R U P B 1
H19B H 1.0284 0.2104 -0.0891 0.048 Uiso 0.757(6) 1 calc R U P B 1
C10A C 0.820(6) 0.321(4) 0.001(3) 0.022(3) Uani 0.243(6) 1 d D . P B 2
C11A C 0.962(2) 0.2972(14) 0.0251(10) 0.0345(16) Uani 0.243(6) 1 d D . P B 2
H11C H 1.0202 0.3445 0.0421 0.041 Uiso 0.243(6) 1 calc R U P B 2
H11D H 0.9648 0.2621 0.0602 0.041 Uiso 0.243(6) 1 calc R U P B 2
C12A C 0.852(2) 0.3841(13) -0.0491(9) 0.0305(14) Uani 0.243(6) 1 d D . P B 2
H12C H 0.7804 0.4110 -0.0639 0.037 Uiso 0.243(6) 1 calc R U P B 2
H12D H 0.9190 0.4237 -0.0254 0.037 Uiso 0.243(6) 1 calc R U P B 2
C13A C 0.748(2) 0.2611(15) -0.0306(13) 0.0417(18) Uani 0.243(6) 1 d D . P B 2
H13C H 0.6661 0.2772 -0.0454 0.050 Uiso 0.243(6) 1 calc R U P B 2
H13D H 0.7399 0.2213 0.0001 0.050 Uiso 0.243(6) 1 calc R U P B 2
C14A C 0.789(3) 0.2202(19) -0.0945(15) 0.060(4) Uani 0.243(6) 1 d D . P B 2
H14A H 0.7266 0.1757 -0.1158 0.072 Uiso 0.243(6) 1 calc R U P B 2
C15A C 0.900(3) 0.1916(13) -0.0652(14) 0.045(2) Uani 0.243(6) 1 d D . P B 2
H15C H 0.9283 0.1608 -0.0989 0.054 Uiso 0.243(6) 1 calc R U P B 2
H15D H 0.8839 0.1568 -0.0320 0.054 Uiso 0.243(6) 1 calc R U P B 2
C16A C 0.998(2) 0.2565(16) -0.0337(11) 0.041(2) Uani 0.243(6) 1 d D . P B 2
H16A H 1.0796 0.2381 -0.0220 0.049 Uiso 0.243(6) 1 calc R U P B 2
C17A C 1.003(3) 0.331(2) -0.066(2) 0.035(2) Uani 0.243(6) 1 d D . P B 2
H17C H 1.0294 0.3748 -0.0308 0.042 Uiso 0.243(6) 1 calc R U P B 2
H17D H 1.0671 0.3315 -0.0912 0.042 Uiso 0.243(6) 1 calc R U P B 2
C18A C 0.890(2) 0.3475(13) -0.1088(11) 0.0336(18) Uani 0.243(6) 1 d D . P B 2
H18A H 0.9048 0.3860 -0.1401 0.040 Uiso 0.243(6) 1 calc R U P B 2
C19A C 0.799(2) 0.2786(14) -0.1403(12) 0.040(2) Uani 0.243(6) 1 d D . P B 2
H19C H 0.7192 0.2961 -0.1558 0.048 Uiso 0.243(6) 1 calc R U P B 2
H19D H 0.8252 0.2553 -0.1784 0.048 Uiso 0.243(6) 1 calc R U P B 2
C20 C 0.3312(5) 0.1703(3) 0.1570(2) 0.0306(11) Uani 1 1 d . . . . .
C21 C 0.2837(7) 0.1586(4) 0.0836(3) 0.0501(16) Uani 1 1 d . . . . .
H21A H 0.3526 0.1656 0.0617 0.060 Uiso 1 1 calc R U . . .
H21B H 0.2297 0.1983 0.0701 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2199(5) 0.1588(4) 0.1882(3) 0.0416(14) Uani 1 1 d . . . . .
H22A H 0.2474 0.1642 0.2361 0.050 Uiso 1 1 calc R U . . .
H22B H 0.1676 0.1997 0.1761 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4104(6) 0.1055(4) 0.1788(3) 0.0470(15) Uani 1 1 d . . . . .
H23A H 0.4823 0.1099 0.1590 0.056 Uiso 1 1 calc R U . . .
H23B H 0.4391 0.1120 0.2266 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3376(7) 0.0254(4) 0.1581(4) 0.0540(17) Uani 1 1 d . . . . .
H24 H 0.3897 -0.0155 0.1726 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2954(7) 0.0151(4) 0.0850(4) 0.0531(18) Uani 1 1 d . . . . .
H25A H 0.2510 -0.0376 0.0713 0.064 Uiso 1 1 calc R U . . .
H25B H 0.3664 0.0205 0.0646 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2123(7) 0.0759(4) 0.0623(3) 0.0565(18) Uani 1 1 d . . . . .
H26 H 0.1842 0.0687 0.0139 0.068 Uiso 1 1 calc R U . . .
C27 C 0.1022(6) 0.0699(4) 0.0945(4) 0.0537(17) Uani 1 1 d . . . . .
H27A H 0.0514 0.1112 0.0811 0.064 Uiso 1 1 calc R U . . .
H27B H 0.0521 0.0190 0.0804 0.064 Uiso 1 1 calc R U . . .
C28 C 0.1457(6) 0.0784(4) 0.1660(3) 0.0469(15) Uani 1 1 d . . . . .
H28 H 0.0744 0.0732 0.1870 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2282(6) 0.0186(4) 0.1890(4) 0.0530(17) Uani 1 1 d . . . . .
H29A H 0.1829 -0.0342 0.1774 0.064 Uiso 1 1 calc R U . . .
H29B H 0.2555 0.0264 0.2369 0.064 Uiso 1 1 calc R U . . .
C30 C 0.6432(5) 0.4831(3) 0.2206(2) 0.0292(11) Uani 1 1 d . . . . .
C31 C 0.5665(4) 0.5397(3) 0.2029(2) 0.0268(10) Uani 1 1 d . . . . .
C32 C 0.5743(5) 0.6077(3) 0.2420(3) 0.0301(11) Uani 1 1 d . . . . .
C33 C 0.6570(5) 0.6213(3) 0.3002(3) 0.0321(11) Uani 1 1 d . . . . .
C34 C 0.7351(5) 0.5666(3) 0.3189(2) 0.0321(11) Uani 1 1 d . . . . .
C35 C 0.7273(5) 0.4995(3) 0.2784(3) 0.0313(11) Uani 1 1 d . . . . .
O1 O 0.4364(3) 0.3359(2) 0.02611(18) 0.0331(8) Uani 0.921(14) 1 d D . P A 1
C36 C 0.4599(7) 0.3795(5) -0.0259(4) 0.044(2) Uani 0.921(14) 1 d D . P A 1
H36A H 0.4723 0.3445 -0.0623 0.053 Uiso 0.921(14) 1 calc R U P A 1
H36B H 0.5333 0.4177 -0.0109 0.053 Uiso 0.921(14) 1 calc R U P A 1
C37 C 0.3496(8) 0.4203(5) -0.0473(4) 0.048(2) Uani 0.921(14) 1 d D . P A 1
H37A H 0.2873 0.3873 -0.0808 0.057 Uiso 0.921(14) 1 calc R U P A 1
H37B H 0.3714 0.4701 -0.0645 0.057 Uiso 0.921(14) 1 calc R U P A 1
C38 C 0.3057(6) 0.4335(4) 0.0156(3) 0.0329(17) Uani 0.921(14) 1 d D . P A 1
H38A H 0.3520 0.4800 0.0429 0.039 Uiso 0.921(14) 1 calc R U P A 1
H38B H 0.2182 0.4391 0.0068 0.039 Uiso 0.921(14) 1 calc R U P A 1
C39 C 0.3305(6) 0.3604(4) 0.0472(4) 0.0313(15) Uani 0.921(14) 1 d D . P A 1
H39A H 0.3475 0.3705 0.0951 0.038 Uiso 0.921(14) 1 calc R U P A 1
H39B H 0.2599 0.3198 0.0332 0.038 Uiso 0.921(14) 1 calc R U P A 1
O1A O 0.4364(3) 0.3359(2) 0.02611(18) 0.0331(8) Uani 0.079(14) 1 d D . P A 2
C36A C 0.501(4) 0.404(3) 0.008(5) 0.044(2) Uani 0.079(14) 1 d D . P A 2
H36C H 0.5581 0.3892 -0.0189 0.053 Uiso 0.079(14) 1 calc R U P A 2
H36D H 0.5477 0.4371 0.0471 0.053 Uiso 0.079(14) 1 calc R U P A 2
C37A C 0.408(7) 0.448(4) -0.030(4) 0.048(2) Uani 0.079(14) 1 d D . P A 2
H37C H 0.3943 0.4325 -0.0775 0.057 Uiso 0.079(14) 1 calc R U P A 2
H37D H 0.4331 0.5048 -0.0224 0.057 Uiso 0.079(14) 1 calc R U P A 2
C38A C 0.294(5) 0.426(4) -0.005(5) 0.0329(17) Uani 0.079(14) 1 d D . P A 2
H38C H 0.2872 0.4637 0.0305 0.039 Uiso 0.079(14) 1 calc R U P A 2
H38D H 0.2204 0.4226 -0.0405 0.039 Uiso 0.079(14) 1 calc R U P A 2
C39A C 0.310(2) 0.348(3) 0.018(4) 0.0313(15) Uani 0.079(14) 1 d D . P A 2
H39C H 0.2853 0.3450 0.0604 0.038 Uiso 0.079(14) 1 calc R U P A 2
H39D H 0.2584 0.3069 -0.0133 0.038 Uiso 0.079(14) 1 calc R U P A 2
C40 C 0.6638(6) 0.0967(4) 0.0804(3) 0.0439(14) Uani 1 1 d . . . . .
H40A H 0.7024 0.0977 0.0425 0.053 Uiso 1 1 calc R U . . .
H40B H 0.5839 0.0643 0.0678 0.053 Uiso 1 1 calc R U . . .
C41 C 0.7467(8) 0.0670(5) 0.1397(4) 0.066(2) Uani 1 1 d . . . . .
H41A H 0.6973 0.0398 0.1668 0.079 Uiso 1 1 calc R U . . .
H41B H 0.7992 0.0309 0.1250 0.079 Uiso 1 1 calc R U . . .
C42 C 0.8188(7) 0.1357(5) 0.1758(3) 0.0579(19) Uani 1 1 d . . . . .
H42A H 0.8899 0.1513 0.1572 0.069 Uiso 1 1 calc R U . . .
H42B H 0.8473 0.1271 0.2220 0.069 Uiso 1 1 calc R U . . .
C43 C 0.7342(5) 0.1957(4) 0.1692(3) 0.0381(13) Uani 1 1 d . . . . .
H43A H 0.6885 0.1950 0.2043 0.046 Uiso 1 1 calc R U . . .
H43B H 0.7794 0.2481 0.1712 0.046 Uiso 1 1 calc R U . . .
Cr2 Cr 0.71675(7) 0.23886(5) 0.57060(4) 0.0243(2) Uani 1 1 d D . . . .
F9 F 0.7163(3) 0.4528(2) 0.78468(15) 0.0418(8) Uani 1 1 d . . . . .
F10 F 0.8174(3) 0.5848(3) 0.85954(17) 0.0539(10) Uani 1 1 d . . . . .
F11 F 0.9693(3) 0.6906(2) 0.81616(18) 0.0505(9) Uani 1 1 d . . . . .
F12 F 1.0181(3) 0.66414(19) 0.69695(17) 0.0421(8) Uani 1 1 d . . . . .
F13 F 0.9194(3) 0.53156(19) 0.62224(15) 0.0367(7) Uani 1 1 d . . . . .
O6 O 0.8107(3) 0.3133(2) 0.52122(17) 0.0303(8) Uani 1 1 d . . . . .
S2 S 0.72449(13) 0.11859(8) 0.44604(8) 0.0303(4) Uani 0.929(4) 1 d D . P C 1
O8 O 0.6592(4) 0.1617(2) 0.48618(18) 0.0325(9) Uani 0.929(4) 1 d D . P C 1
O9 O 0.6847(4) 0.0374(3) 0.4363(2) 0.0412(11) Uani 0.929(4) 1 d D . P C 1
O10 O 0.8532(4) 0.1425(3) 0.4603(2) 0.0411(11) Uani 0.929(4) 1 d D . P C 1
C88 C 0.6755(6) 0.1530(4) 0.3660(3) 0.0472(18) Uani 0.929(4) 1 d D . P C 1
F14 F 0.7008(5) 0.2304(3) 0.3681(2) 0.0689(14) Uani 0.929(4) 1 d D . P C 1
F15 F 0.5574(4) 0.1359(3) 0.3437(2) 0.0641(14) Uani 0.929(4) 1 d D . P C 1
F16 F 0.7296(4) 0.1216(3) 0.32308(18) 0.0613(13) Uani 0.929(4) 1 d D . P C 1
S2A S 0.6897(17) 0.1141(11) 0.4728(9) 0.0303(4) Uani 0.071(4) 1 d D . P C 2
O8A O 0.612(2) 0.1607(18) 0.4966(13) 0.0325(9) Uani 0.071(4) 1 d D . P C 2
O9A O 0.667(4) 0.0312(13) 0.4740(19) 0.0412(11) Uani 0.071(4) 1 d D . P C 2
O10A O 0.8156(19) 0.145(2) 0.4815(18) 0.0411(11) Uani 0.071(4) 1 d D . P C 2
C88A C 0.639(3) 0.121(2) 0.3832(11) 0.0472(18) Uani 0.071(4) 1 d D . P C 2
F14A F 0.657(6) 0.194(2) 0.3702(17) 0.0689(14) Uani 0.071(4) 1 d D . P C 2
F15A F 0.522(3) 0.096(3) 0.3642(15) 0.0641(14) Uani 0.071(4) 1 d D . P C 2
F16A F 0.699(4) 0.079(3) 0.3504(14) 0.0613(13) Uani 0.071(4) 1 d D . P C 2
N3 N 0.8511(3) 0.2798(2) 0.65523(18) 0.0232(8) Uani 1 1 d . . . . .
N4 N 0.6009(4) 0.3342(2) 0.58237(19) 0.0243(8) Uani 1 1 d . . . . .
C45 C 0.9531(4) 0.2522(3) 0.6843(2) 0.0275(11) Uani 1 1 d . . . . .
C46 C 1.0290(5) 0.3112(3) 0.7284(2) 0.0308(11) Uani 1 1 d . . . . .
H46 H 1.1057 0.3061 0.7549 0.037 Uiso 1 1 calc R U . . .
C47 C 0.9728(5) 0.3766(3) 0.7260(2) 0.0295(11) Uani 1 1 d . . . . .
H47 H 1.0029 0.4253 0.7504 0.035 Uiso 1 1 calc R U . . .
C48 C 0.8598(4) 0.3578(3) 0.6799(2) 0.0250(10) Uani 1 1 d . . . . .
C49 C 0.7739(4) 0.4090(3) 0.6640(2) 0.0256(10) Uani 1 1 d . . . . .
C50 C 0.6588(4) 0.4006(3) 0.6222(2) 0.0270(10) Uani 1 1 d . . . . .
C51 C 0.5838(5) 0.4618(3) 0.6126(3) 0.0315(11) Uani 1 1 d . . . . .
H51 H 0.6019 0.5132 0.6333 0.038 Uiso 1 1 calc R U . . .
C52 C 0.4810(5) 0.4316(3) 0.5679(3) 0.0331(12) Uani 1 1 d . . . . .
H52 H 0.4139 0.4581 0.5516 0.040 Uiso 1 1 calc R U . . .
C53 C 0.4934(4) 0.3529(3) 0.5504(2) 0.0282(11) Uani 1 1 d . . . . .
C54 C 0.9873(4) 0.1718(3) 0.6720(2) 0.0252(10) Uani 1 1 d . . . . .
C55 C 0.8934(5) 0.1189(3) 0.6211(3) 0.0365(12) Uani 1 1 d . . . . .
H55A H 0.8796 0.1433 0.5797 0.044 Uiso 1 1 calc R U . . .
H55B H 0.8157 0.1124 0.6355 0.044 Uiso 1 1 calc R U . . .
C56 C 1.1090(5) 0.1791(3) 0.6491(3) 0.0344(12) Uani 1 1 d . . . . .
H56A H 1.0991 0.2048 0.6083 0.041 Uiso 1 1 calc R U . . .
H56B H 1.1723 0.2118 0.6824 0.041 Uiso 1 1 calc R U . . .
C57 C 1.0079(5) 0.1324(3) 0.7361(3) 0.0331(12) Uani 1 1 d . . . . .
H57A H 0.9316 0.1263 0.7519 0.040 Uiso 1 1 calc R U . . .
H57B H 1.0701 0.1656 0.7697 0.040 Uiso 1 1 calc R U . . .
C58 C 1.0507(5) 0.0508(4) 0.7251(3) 0.0383(13) Uani 1 1 d . . . . .
H58 H 1.0636 0.0254 0.7666 0.046 Uiso 1 1 calc R U . . .
C59 C 0.9542(6) 0.0014(4) 0.6738(3) 0.0421(14) Uani 1 1 d . . . . .
H59A H 0.8770 -0.0046 0.6888 0.051 Uiso 1 1 calc R U . . .
H59B H 0.9788 -0.0509 0.6672 0.051 Uiso 1 1 calc R U . . .
C60 C 0.9351(5) 0.0383(4) 0.6098(3) 0.0379(13) Uani 1 1 d . . . . .
H60 H 0.8714 0.0047 0.5765 0.045 Uiso 1 1 calc R U . . .
C61 C 1.0534(5) 0.0487(4) 0.5860(3) 0.0404(13) Uani 1 1 d . . . . .
H61A H 1.0804 -0.0026 0.5777 0.049 Uiso 1 1 calc R U . . .
H61B H 1.0408 0.0738 0.5450 0.049 Uiso 1 1 calc R U . . .
C62 C 1.1493(5) 0.0989(4) 0.6377(3) 0.0377(13) Uani 1 1 d . . . . .
H62 H 1.2274 0.1051 0.6228 0.045 Uiso 1 1 calc R U . . .
C63 C 1.1686(5) 0.0624(4) 0.7017(3) 0.0410(13) Uani 1 1 d . . . . .
H63A H 1.2305 0.0964 0.7347 0.049 Uiso 1 1 calc R U . . .
H63B H 1.1987 0.0117 0.6960 0.049 Uiso 1 1 calc R U . . .
C64 C 0.4007(4) 0.2965(3) 0.5015(2) 0.0292(11) Uani 1 1 d . . . . .
C65 C 0.4459(5) 0.2832(3) 0.4378(2) 0.0315(11) Uani 1 1 d . . . . .
H65A H 0.4585 0.3333 0.4191 0.038 Uiso 1 1 calc R U . . .
H65B H 0.5244 0.2621 0.4473 0.038 Uiso 1 1 calc R U . . .
C66 C 0.3773(5) 0.2173(3) 0.5283(3) 0.0325(12) Uani 1 1 d . . . . .
H66A H 0.4544 0.1947 0.5391 0.039 Uiso 1 1 calc R U . . .
H66B H 0.3473 0.2251 0.5688 0.039 Uiso 1 1 calc R U . . .
C67 C 0.2785(5) 0.3299(4) 0.4841(2) 0.0327(12) Uani 1 1 d . . . . .
H67A H 0.2473 0.3394 0.5240 0.039 Uiso 1 1 calc R U . . .
H67B H 0.2910 0.3802 0.4657 0.039 Uiso 1 1 calc R U . . .
C68 C 0.1848(5) 0.2728(4) 0.4344(3) 0.0380(13) Uani 1 1 d . . . . .
H68 H 0.1062 0.2950 0.4239 0.046 Uiso 1 1 calc R U . . .
C69 C 0.2326(5) 0.2600(4) 0.3723(3) 0.0359(12) Uani 1 1 d . . . . .
H69A H 0.1725 0.2241 0.3398 0.043 Uiso 1 1 calc R U . . .
H69B H 0.2451 0.3100 0.3535 0.043 Uiso 1 1 calc R U . . .
C70 C 0.3522(5) 0.2259(3) 0.3883(3) 0.0325(12) Uani 1 1 d . . . . .
H70 H 0.3830 0.2176 0.3476 0.039 Uiso 1 1 calc R U . . .
C71 C 0.3322(5) 0.1473(3) 0.4167(3) 0.0351(12) Uani 1 1 d . . . . .
H71A H 0.2729 0.1105 0.3846 0.042 Uiso 1 1 calc R U . . .
H71B H 0.4095 0.1248 0.4267 0.042 Uiso 1 1 calc R U . . .
C72 C 0.2844(5) 0.1608(4) 0.4791(3) 0.0349(12) Uani 1 1 d . . . . .
H72 H 0.2707 0.1103 0.4980 0.042 Uiso 1 1 calc R U . . .
C73 C 0.1653(5) 0.1954(4) 0.4629(3) 0.0398(13) Uani 1 1 d . . . . .
H73A H 0.1336 0.2035 0.5028 0.048 Uiso 1 1 calc R U . . .
H73B H 0.1046 0.1589 0.4313 0.048 Uiso 1 1 calc R U . . .
C74 C 0.8152(4) 0.4883(3) 0.7015(2) 0.0264(10) Uani 1 1 d . . . . .
C75 C 0.8916(5) 0.5437(3) 0.6802(2) 0.0294(11) Uani 1 1 d . . . . .
C76 C 0.9442(5) 0.6118(3) 0.7182(3) 0.0347(12) Uani 1 1 d . . . . .
C77 C 0.9187(5) 0.6257(3) 0.7791(3) 0.0353(12) Uani 1 1 d . . . . .
C78 C 0.8412(5) 0.5721(4) 0.8005(3) 0.0393(14) Uani 1 1 d . . . . .
C79 C 0.7901(5) 0.5051(3) 0.7620(2) 0.0310(11) Uani 1 1 d . . . . .
O7 O 0.628(2) 0.1685(11) 0.6263(8) 0.027(3) Uani 0.67(3) 1 d D . P C 1
C80 C 0.6163(16) 0.2014(9) 0.6903(7) 0.032(3) Uani 0.67(3) 1 d D . P C 1
H80A H 0.5919 0.2542 0.6879 0.038 Uiso 0.67(3) 1 calc R U P C 1
H80B H 0.6938 0.2041 0.7225 0.038 Uiso 0.67(3) 1 calc R U P C 1
C81 C 0.5199(15) 0.1466(12) 0.7078(8) 0.053(4) Uani 0.67(3) 1 d D . P C 1
H81A H 0.5332 0.1455 0.7556 0.063 Uiso 0.67(3) 1 calc R U P C 1
H81B H 0.4386 0.1621 0.6914 0.063 Uiso 0.67(3) 1 calc R U P C 1
C82 C 0.5305(17) 0.0696(10) 0.6762(8) 0.051(4) Uani 0.67(3) 1 d D . P C 1
H82A H 0.4520 0.0355 0.6670 0.061 Uiso 0.67(3) 1 calc R U P C 1
H82B H 0.5927 0.0436 0.7038 0.061 Uiso 0.67(3) 1 calc R U P C 1
C83 C 0.568(2) 0.0886(10) 0.6135(8) 0.034(2) Uani 0.67(3) 1 d D . P C 1
H83A H 0.6242 0.0530 0.6024 0.041 Uiso 0.67(3) 1 calc R U P C 1
H83B H 0.4960 0.0842 0.5772 0.041 Uiso 0.67(3) 1 calc R U P C 1
O7A O 0.616(5) 0.162(2) 0.6154(19) 0.027(3) Uani 0.33(3) 1 d D . P C 2
C80A C 0.592(4) 0.1877(17) 0.6785(16) 0.032(3) Uani 0.33(3) 1 d D . P C 2
H80C H 0.5436 0.2316 0.6750 0.038 Uiso 0.33(3) 1 calc R U P C 2
H80D H 0.6690 0.2036 0.7111 0.038 Uiso 0.33(3) 1 calc R U P C 2
C81A C 0.523(3) 0.117(2) 0.6961(17) 0.053(4) Uani 0.33(3) 1 d D . P C 2
H81C H 0.5410 0.1142 0.7438 0.063 Uiso 0.33(3) 1 calc R U P C 2
H81D H 0.4345 0.1170 0.6807 0.063 Uiso 0.33(3) 1 calc R U P C 2
C82A C 0.565(4) 0.0509(17) 0.6628(16) 0.051(4) Uani 0.33(3) 1 d D . P C 2
H82C H 0.5068 0.0031 0.6577 0.061 Uiso 0.33(3) 1 calc R U P C 2
H82D H 0.6458 0.0404 0.6865 0.061 Uiso 0.33(3) 1 calc R U P C 2
C83A C 0.572(5) 0.080(2) 0.5978(15) 0.034(2) Uani 0.33(3) 1 d D . P C 2
H83C H 0.6284 0.0537 0.5770 0.041 Uiso 0.33(3) 1 calc R U P C 2
H83D H 0.4907 0.0734 0.5681 0.041 Uiso 0.33(3) 1 calc R U P C 2
C84 C 0.7608(5) 0.3707(4) 0.4798(3) 0.0357(12) Uani 1 1 d . . . . .
H84A H 0.7366 0.4133 0.5059 0.043 Uiso 1 1 calc R U . . .
H84B H 0.6890 0.3464 0.4466 0.043 Uiso 1 1 calc R U . . .
C85 C 0.8621(5) 0.4008(4) 0.4480(3) 0.0418(14) Uani 1 1 d . . . . .
H85A H 0.8633 0.3673 0.4084 0.050 Uiso 1 1 calc R U . . .
H85B H 0.8553 0.4547 0.4367 0.050 Uiso 1 1 calc R U . . .
C86 C 0.9723(5) 0.3972(4) 0.5010(3) 0.0368(12) Uani 1 1 d . . . . .
H86A H 1.0462 0.3973 0.4832 0.044 Uiso 1 1 calc R U . . .
H86B H 0.9839 0.4414 0.5347 0.044 Uiso 1 1 calc R U . . .
C87 C 0.9435(5) 0.3222(4) 0.5278(3) 0.0371(13) Uani 1 1 d . . . . .
H87A H 0.9679 0.2787 0.5028 0.045 Uiso 1 1 calc R U . . .
H87B H 0.9856 0.3239 0.5740 0.045 Uiso 1 1 calc R U . . .


_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 O2 2.058(4) . ?
Cr1 O3 2.072(4) . ?
Cr1 O1A 2.078(4) . ?
Cr1 O1 2.078(4) . ?
Cr1 N2 2.103(4) . ?
Cr1 O3A 2.138(14) . ?
Cr1 N1 2.279(5) . ?
F1 C31 1.332(6) . ?
F2 C32 1.340(6) . ?
F3 C33 1.330(6) . ?
F4 C34 1.332(6) . ?
F5 C35 1.346(6) . ?
O2 C43 1.455(6) . ?
O2 C40 1.467(7) . ?
S1 O4 1.411(5) . ?
S1 O3 1.437(5) . ?
S1 O5 1.441(5) . ?
S1 C44 1.831(7) . ?
C44 F7 1.315(7) . ?
C44 F6 1.330(7) . ?
C44 F8 1.352(8) . ?
S1A O3A 1.418(12) . ?
S1A O4A 1.435(13) . ?
S1A O5A 1.463(13) . ?
S1A C44A 1.823(18) . ?
C44A F7A 1.322(15) . ?
C44A F6A 1.361(15) . ?
C44A F8A 1.371(15) . ?
N1 C1 1.359(6) . ?
N1 C4 1.397(6) . ?
N2 C9 1.367(6) . ?
N2 C6 1.401(7) . ?
C1 C2 1.422(8) . ?
C1 C10A 1.528(18) . ?
C1 C10 1.528(8) . ?
C2 C3 1.365(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.429(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(7) . ?
C5 C6 1.386(8) . ?
C5 C30 1.520(7) . ?
C6 C7 1.440(7) . ?
C7 C8 1.353(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(7) . ?
C8 H8 0.9500 . ?
C9 C20 1.496(8) . ?
C10 C13 1.486(12) . ?
C10 C12 1.56(2) . ?
C10 C11 1.56(2) . ?
C11 C16 1.546(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C18 1.519(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.66(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.444(17) . ?
C14 C19 1.461(17) . ?
C14 H14 1.0000 . ?
C15 C16 1.529(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.545(13) . ?
C16 H16 1.0000 . ?
C17 C18 1.514(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.518(10) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C10A C13A 1.31(5) . ?
C10A C12A 1.64(8) . ?
C10A C11A 1.70(8) . ?
C11A C16A 1.54(2) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C18A 1.534(19) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.66(3) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A C15A 1.44(3) . ?
C14A C19A 1.46(3) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.51(2) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.51(2) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.48(2) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.507(19) . ?
C18A H18A 1.0000 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20 C21 1.524(8) . ?
C20 C22 1.544(7) . ?
C20 C23 1.553(8) . ?
C21 C26 1.561(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C28 1.541(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.512(11) . ?
C24 C29 1.517(9) . ?
C24 H24 1.0000 . ?
C25 C26 1.529(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.542(10) . ?
C26 H26 1.0000 . ?
C27 C28 1.481(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.515(9) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.376(7) . ?
C30 C31 1.404(7) . ?
C31 C32 1.379(7) . ?
C32 C33 1.372(8) . ?
C33 C34 1.394(8) . ?
C34 C35 1.382(8) . ?
O1 C36 1.431(7) . ?
O1 C39 1.462(6) . ?
C36 C37 1.511(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.526(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.503(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O1A C36A 1.45(2) . ?
O1A C39A 1.45(2) . ?
C36A C37A 1.50(2) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C38A 1.52(2) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.49(2) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40 C41 1.559(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.443(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.489(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
Cr2 O6 2.063(3) . ?
Cr2 O7A 2.065(14) . ?
Cr2 O8A 2.073(18) . ?
Cr2 O7 2.083(7) . ?
Cr2 O8 2.098(4) . ?
Cr2 N3 2.118(4) . ?
Cr2 N4 2.259(4) . ?
F9 C79 1.349(6) . ?
F10 C78 1.339(6) . ?
F11 C77 1.330(7) . ?
F12 C76 1.336(7) . ?
F13 C75 1.337(6) . ?
O6 C84 1.457(6) . ?
O6 C87 1.476(6) . ?
S2 O9 1.423(5) . ?
S2 O10 1.439(4) . ?
S2 O8 1.459(4) . ?
S2 C88 1.830(7) . ?
C88 F16 1.318(6) . ?
C88 F15 1.321(7) . ?
C88 F14 1.343(7) . ?
S2A O8A 1.408(13) . ?
S2A O9A 1.440(13) . ?
S2A O10A 1.443(13) . ?
S2A C88A 1.877(18) . ?
C88A F16A 1.316(14) . ?
C88A F15A 1.320(14) . ?
C88A F14A 1.322(14) . ?
N3 C45 1.348(6) . ?
N3 C48 1.405(7) . ?
N4 C53 1.353(6) . ?
N4 C50 1.395(7) . ?
C45 C46 1.416(7) . ?
C45 C54 1.513(7) . ?
C46 C47 1.364(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.432(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.399(7) . ?
C49 C50 1.405(7) . ?
C49 C74 1.517(7) . ?
C50 C51 1.435(7) . ?
C51 C52 1.369(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.422(8) . ?
C52 H52 0.9500 . ?
C53 C64 1.524(7) . ?
C54 C55 1.521(7) . ?
C54 C57 1.547(7) . ?
C54 C56 1.553(6) . ?
C55 C60 1.547(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C62 1.535(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.569(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.513(9) . ?
C58 C63 1.519(8) . ?
C58 H58 1.0000 . ?
C59 C60 1.521(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.529(8) . ?
C60 H60 1.0000 . ?
C61 C62 1.518(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.519(8) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C66 1.544(8) . ?
C64 C67 1.548(7) . ?
C64 C65 1.549(7) . ?
C65 C70 1.543(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C72 1.529(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.544(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C73 1.527(9) . ?
C68 C69 1.533(7) . ?
C68 H68 1.0000 . ?
C69 C70 1.526(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.544(8) . ?
C70 H70 1.0000 . ?
C71 C72 1.542(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.526(8) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C79 1.387(7) . ?
C74 C75 1.388(7) . ?
C75 C76 1.385(8) . ?
C76 C77 1.386(8) . ?
C77 C78 1.377(9) . ?
C78 C79 1.372(8) . ?
O7 C83 1.460(10) . ?
O7 C80 1.467(9) . ?
C80 C81 1.496(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.485(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.518(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
O7A C83A 1.456(16) . ?
O7A C80A 1.464(16) . ?
C80A C81A 1.502(18) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C81A C82A 1.48(2) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C82A C83A 1.513(19) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84 C85 1.514(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.506(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.489(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 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
O2 Cr1 O3 93.44(17) . . ?
O2 Cr1 O1A 178.16(15) . . ?
O2 Cr1 O1 178.16(15) . . ?
O3 Cr1 O1 88.12(16) . . ?
O2 Cr1 N2 90.96(16) . . ?
O3 Cr1 N2 154.90(18) . . ?
O1A Cr1 N2 87.21(15) . . ?
O1 Cr1 N2 87.21(15) . . ?
O2 Cr1 O3A 110.3(7) . . ?
O1A Cr1 O3A 70.6(7) . . ?
N2 Cr1 O3A 123.5(7) . . ?
O2 Cr1 N1 91.17(15) . . ?
O3 Cr1 N1 109.99(17) . . ?
O1A Cr1 N1 89.20(15) . . ?
O1 Cr1 N1 89.20(15) . . ?
N2 Cr1 N1 94.60(16) . . ?
O3A Cr1 N1 134.4(8) . . ?
C43 O2 C40 110.3(4) . . ?
C43 O2 Cr1 119.9(3) . . ?
C40 O2 Cr1 129.7(4) . . ?
O4 S1 O3 114.0(3) . . ?
O4 S1 O5 116.5(3) . . ?
O3 S1 O5 113.4(3) . . ?
O4 S1 C44 104.1(3) . . ?
O3 S1 C44 103.5(3) . . ?
O5 S1 C44 103.2(3) . . ?
S1 O3 Cr1 139.2(3) . . ?
F7 C44 F6 108.9(6) . . ?
F7 C44 F8 107.6(6) . . ?
F6 C44 F8 108.9(5) . . ?
F7 C44 S1 110.9(5) . . ?
F6 C44 S1 110.0(5) . . ?
F8 C44 S1 110.5(5) . . ?
O3A S1A O4A 116.4(12) . . ?
O3A S1A O5A 112.9(12) . . ?
O4A S1A O5A 112.8(12) . . ?
O3A S1A C44A 108.5(11) . . ?
O4A S1A C44A 102.8(10) . . ?
O5A S1A C44A 101.8(11) . . ?
S1A O3A Cr1 154.5(17) . . ?
F7A C44A F6A 106.9(14) . . ?
F7A C44A F8A 107.2(15) . . ?
F6A C44A F8A 103.2(14) . . ?
F7A C44A S1A 111.1(19) . . ?
F6A C44A S1A 122.7(13) . . ?
F8A C44A S1A 105(2) . . ?
C1 N1 C4 105.4(4) . . ?
C1 N1 Cr1 138.6(4) . . ?
C4 N1 Cr1 115.6(3) . . ?
C9 N2 C6 107.2(4) . . ?
C9 N2 Cr1 131.6(4) . . ?
C6 N2 Cr1 118.8(3) . . ?
N1 C1 C2 111.1(4) . . ?
N1 C1 C10A 116(2) . . ?
C2 C1 C10A 133(2) . . ?
N1 C1 C10 127.2(6) . . ?
C2 C1 C10 121.7(6) . . ?
C3 C2 C1 107.0(5) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 106.8(5) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N1 C4 C5 126.5(5) . . ?
N1 C4 C3 109.7(4) . . ?
C5 C4 C3 123.8(5) . . ?
C6 C5 C4 133.6(5) . . ?
C6 C5 C30 112.3(4) . . ?
C4 C5 C30 114.1(5) . . ?
C5 C6 N2 126.9(4) . . ?
C5 C6 C7 125.0(5) . . ?
N2 C6 C7 108.1(4) . . ?
C8 C7 C6 107.4(5) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 108.0(5) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C8 109.2(5) . . ?
N2 C9 C20 125.5(4) . . ?
C8 C9 C20 125.2(5) . . ?
C13 C10 C1 113.0(7) . . ?
C13 C10 C12 109.4(12) . . ?
C1 C10 C12 109.3(11) . . ?
C13 C10 C11 109.8(12) . . ?
C1 C10 C11 108.5(12) . . ?
C12 C10 C11 106.8(7) . . ?
C16 C11 C10 109.6(6) . . ?
C16 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C16 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C18 C12 C10 110.2(6) . . ?
C18 C12 H12A 109.6 . . ?
C10 C12 H12A 109.6 . . ?
C18 C12 H12B 109.6 . . ?
C10 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C10 C13 C14 109.3(7) . . ?
C10 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C10 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C19 116.0(11) . . ?
C15 C14 C13 106.4(13) . . ?
C19 C14 C13 105.1(12) . . ?
C15 C14 H14 109.7 . . ?
C19 C14 H14 109.7 . . ?
C13 C14 H14 109.7 . . ?
C14 C15 C16 111.1(9) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 110.5(7) . . ?
C15 C16 C11 108.3(7) . . ?
C17 C16 C11 108.4(7) . . ?
C15 C16 H16 109.9 . . ?
C17 C16 H16 109.9 . . ?
C11 C16 H16 109.9 . . ?
C18 C17 C16 109.0(7) . . ?
C18 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 C19 110.3(7) . . ?
C17 C18 C12 109.4(6) . . ?
C19 C18 C12 109.2(6) . . ?
C17 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
C12 C18 H18 109.3 . . ?
C14 C19 C18 111.2(9) . . ?
C14 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C14 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C13A C10A C1 128(4) . . ?
C13A C10A C12A 111(4) . . ?
C1 C10A C12A 103(4) . . ?
C13A C10A C11A 110(4) . . ?
C1 C10A C11A 104(4) . . ?
C12A C10A C11A 97(3) . . ?
C16A C11A C10A 108.6(19) . . ?
C16A C11A H11C 110.0 . . ?
C10A C11A H11C 110.0 . . ?
C16A C11A H11D 110.0 . . ?
C10A C11A H11D 110.0 . . ?
H11C C11A H11D 108.4 . . ?
C18A C12A C10A 113.7(19) . . ?
C18A C12A H12C 108.8 . . ?
C10A C12A H12C 108.8 . . ?
C18A C12A H12D 108.8 . . ?
C10A C12A H12D 108.8 . . ?
H12C C12A H12D 107.7 . . ?
C10A C13A C14A 116(2) . . ?
C10A C13A H13C 108.2 . . ?
C14A C13A H13C 108.2 . . ?
C10A C13A H13D 108.2 . . ?
C14A C13A H13D 108.2 . . ?
H13C C13A H13D 107.4 . . ?
C15A C14A C19A 116(2) . . ?
C15A C14A C13A 102(2) . . ?
C19A C14A C13A 108(2) . . ?
C15A C14A H14A 109.9 . . ?
C19A C14A H14A 109.9 . . ?
C13A C14A H14A 109.9 . . ?
C14A C15A C16A 112(2) . . ?
C14A C15A H15C 109.2 . . ?
C16A C15A H15C 109.2 . . ?
C14A C15A H15D 109.2 . . ?
C16A C15A H15D 109.2 . . ?
H15C C15A H15D 107.9 . . ?
C17A C16A C15A 118(2) . . ?
C17A C16A C11A 91(3) . . ?
C15A C16A C11A 109(2) . . ?
C17A C16A H16A 112.2 . . ?
C15A C16A H16A 112.2 . . ?
C11A C16A H16A 112.2 . . ?
C18A C17A C16A 117(2) . . ?
C18A C17A H17C 108.1 . . ?
C16A C17A H17C 108.1 . . ?
C18A C17A H17D 108.1 . . ?
C16A C17A H17D 108.1 . . ?
H17C C17A H17D 107.3 . . ?
C17A C18A C19A 117(2) . . ?
C17A C18A C12A 89(3) . . ?
C19A C18A C12A 110(2) . . ?
C17A C18A H18A 112.7 . . ?
C19A C18A H18A 112.7 . . ?
C12A C18A H18A 112.7 . . ?
C14A C19A C18A 111(2) . . ?
C14A C19A H19C 109.4 . . ?
C18A C19A H19C 109.4 . . ?
C14A C19A H19D 109.4 . . ?
C18A C19A H19D 109.4 . . ?
H19C C19A H19D 108.0 . . ?
C9 C20 C21 112.1(4) . . ?
C9 C20 C22 111.0(4) . . ?
C21 C20 C22 106.9(5) . . ?
C9 C20 C23 110.4(5) . . ?
C21 C20 C23 109.5(5) . . ?
C22 C20 C23 106.7(5) . . ?
C20 C21 C26 111.0(5) . . ?
C20 C21 H21A 109.4 . . ?
C26 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C26 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C28 C22 C20 111.6(5) . . ?
C28 C22 H22A 109.3 . . ?
C20 C22 H22A 109.3 . . ?
C28 C22 H22B 109.3 . . ?
C20 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C20 110.5(5) . . ?
C24 C23 H23A 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C29 109.4(6) . . ?
C25 C24 C23 109.5(6) . . ?
C29 C24 C23 109.4(6) . . ?
C25 C24 H24 109.5 . . ?
C29 C24 H24 109.5 . . ?
C23 C24 H24 109.5 . . ?
C24 C25 C26 110.1(5) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C27 110.7(5) . . ?
C25 C26 C21 109.1(6) . . ?
C27 C26 C21 107.3(6) . . ?
C25 C26 H26 109.9 . . ?
C27 C26 H26 109.9 . . ?
C21 C26 H26 109.9 . . ?
C28 C27 C26 109.1(6) . . ?
C28 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 C29 112.1(6) . . ?
C27 C28 C22 109.9(5) . . ?
C29 C28 C22 106.8(6) . . ?
C27 C28 H28 109.3 . . ?
C29 C28 H28 109.3 . . ?
C22 C28 H28 109.3 . . ?
C28 C29 C24 110.5(5) . . ?
C28 C29 H29A 109.6 . . ?
C24 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C24 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C35 C30 C31 116.6(5) . . ?
C35 C30 C5 123.6(5) . . ?
C31 C30 C5 119.8(4) . . ?
F1 C31 C32 118.6(4) . . ?
F1 C31 C30 119.7(4) . . ?
C32 C31 C30 121.6(5) . . ?
F2 C32 C33 119.6(5) . . ?
F2 C32 C31 120.1(5) . . ?
C33 C32 C31 120.3(5) . . ?
F3 C33 C32 120.9(5) . . ?
F3 C33 C34 119.6(5) . . ?
C32 C33 C34 119.5(5) . . ?
F4 C34 C35 121.0(5) . . ?
F4 C34 C33 119.9(5) . . ?
C35 C34 C33 119.2(5) . . ?
F5 C35 C30 119.2(5) . . ?
F5 C35 C34 118.0(5) . . ?
C30 C35 C34 122.8(5) . . ?
C36 O1 C39 109.3(4) . . ?
C36 O1 Cr1 122.8(3) . . ?
C39 O1 Cr1 127.9(3) . . ?
O1 C36 C37 106.1(5) . . ?
O1 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
O1 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C36 C37 C38 102.5(5) . . ?
C36 C37 H37A 111.3 . . ?
C38 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C38 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C39 C38 C37 102.0(5) . . ?
C39 C38 H38A 111.4 . . ?
C37 C38 H38A 111.4 . . ?
C39 C38 H38B 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.2 . . ?
O1 C39 C38 106.0(4) . . ?
O1 C39 H39A 110.5 . . ?
C38 C39 H39A 110.5 . . ?
O1 C39 H39B 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C36A O1A C39A 107.8(18) . . ?
C36A O1A Cr1 114.7(18) . . ?
C39A O1A Cr1 137.0(19) . . ?
O1A C36A C37A 107(2) . . ?
O1A C36A H36C 110.3 . . ?
C37A C36A H36C 110.3 . . ?
O1A C36A H36D 110.3 . . ?
C37A C36A H36D 110.3 . . ?
H36C C36A H36D 108.5 . . ?
C36A C37A C38A 104(2) . . ?
C36A C37A H37C 110.9 . . ?
C38A C37A H37C 110.9 . . ?
C36A C37A H37D 110.9 . . ?
C38A C37A H37D 110.9 . . ?
H37C C37A H37D 108.9 . . ?
C39A C38A C37A 104(2) . . ?
C39A C38A H38C 111.0 . . ?
C37A C38A H38C 111.0 . . ?
C39A C38A H38D 111.0 . . ?
C37A C38A H38D 111.0 . . ?
H38C C38A H38D 109.0 . . ?
O1A C39A C38A 109.2(19) . . ?
O1A C39A H39C 109.8 . . ?
C38A C39A H39C 109.8 . . ?
O1A C39A H39D 109.8 . . ?
C38A C39A H39D 109.8 . . ?
H39C C39A H39D 108.3 . . ?
O2 C40 C41 101.9(5) . . ?
O2 C40 H40A 111.4 . . ?
C41 C40 H40A 111.4 . . ?
O2 C40 H40B 111.4 . . ?
C41 C40 H40B 111.4 . . ?
H40A C40 H40B 109.3 . . ?
C42 C41 C40 105.3(6) . . ?
C42 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 C43 104.0(6) . . ?
C41 C42 H42A 111.0 . . ?
C43 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
O2 C43 C42 105.6(5) . . ?
O2 C43 H43A 110.6 . . ?
C42 C43 H43A 110.6 . . ?
O2 C43 H43B 110.6 . . ?
C42 C43 H43B 110.6 . . ?
H43A C43 H43B 108.8 . . ?
O6 Cr2 O7A 177.0(14) . . ?
O6 Cr2 O8A 102.8(10) . . ?
O7A Cr2 O8A 74.3(15) . . ?
O6 Cr2 O7 176.0(5) . . ?
O6 Cr2 O8 90.14(16) . . ?
O7 Cr2 O8 93.8(5) . . ?
O6 Cr2 N3 87.19(15) . . ?
O7A Cr2 N3 95.8(14) . . ?
O8A Cr2 N3 158.4(9) . . ?
O7 Cr2 N3 89.1(6) . . ?
O8 Cr2 N3 148.92(16) . . ?
O6 Cr2 N4 87.14(14) . . ?
O7A Cr2 N4 92.7(18) . . ?
O8A Cr2 N4 105.0(8) . . ?
O7 Cr2 N4 91.7(8) . . ?
O8 Cr2 N4 116.43(16) . . ?
N3 Cr2 N4 94.37(15) . . ?
C84 O6 C87 108.7(4) . . ?
C84 O6 Cr2 126.5(3) . . ?
C87 O6 Cr2 124.6(3) . . ?
O9 S2 O10 117.3(3) . . ?
O9 S2 O8 113.7(3) . . ?
O10 S2 O8 114.1(2) . . ?
O9 S2 C88 104.3(3) . . ?
O10 S2 C88 102.2(3) . . ?
O8 S2 C88 102.7(2) . . ?
S2 O8 Cr2 132.8(2) . . ?
F16 C88 F15 107.6(5) . . ?
F16 C88 F14 107.6(6) . . ?
F15 C88 F14 106.9(5) . . ?
F16 C88 S2 111.3(4) . . ?
F15 C88 S2 111.7(5) . . ?
F14 C88 S2 111.4(4) . . ?
O8A S2A O9A 118.3(13) . . ?
O8A S2A O10A 118.1(12) . . ?
O9A S2A O10A 115.3(12) . . ?
O8A S2A C88A 100.1(11) . . ?
O9A S2A C88A 99.6(11) . . ?
O10A S2A C88A 99.3(11) . . ?
S2A O8A Cr2 107.7(14) . . ?
F16A C88A F15A 108.9(15) . . ?
F16A C88A F14A 109.0(15) . . ?
F15A C88A F14A 108.5(15) . . ?
F16A C88A S2A 110.5(13) . . ?
F15A C88A S2A 109.9(13) . . ?
F14A C88A S2A 110.0(13) . . ?
C45 N3 C48 107.2(4) . . ?
C45 N3 Cr2 132.2(3) . . ?
C48 N3 Cr2 118.5(3) . . ?
C53 N4 C50 106.1(4) . . ?
C53 N4 Cr2 136.1(4) . . ?
C50 N4 Cr2 116.1(3) . . ?
N3 C45 C46 109.8(5) . . ?
N3 C45 C54 126.9(5) . . ?
C46 C45 C54 123.2(4) . . ?
C47 C46 C45 108.1(4) . . ?
C47 C46 H46 126.0 . . ?
C45 C46 H46 126.0 . . ?
C46 C47 C48 106.8(5) . . ?
C46 C47 H47 126.6 . . ?
C48 C47 H47 126.6 . . ?
C49 C48 N3 127.1(4) . . ?
C49 C48 C47 124.8(5) . . ?
N3 C48 C47 108.1(4) . . ?
C48 C49 C50 132.8(5) . . ?
C48 C49 C74 111.7(4) . . ?
C50 C49 C74 115.5(4) . . ?
N4 C50 C49 126.7(5) . . ?
N4 C50 C51 109.3(4) . . ?
C49 C50 C51 124.0(5) . . ?
C52 C51 C50 106.6(5) . . ?
C52 C51 H51 126.7 . . ?
C50 C51 H51 126.7 . . ?
C51 C52 C53 107.1(4) . . ?
C51 C52 H52 126.5 . . ?
C53 C52 H52 126.5 . . ?
N4 C53 C52 110.9(5) . . ?
N4 C53 C64 123.5(5) . . ?
C52 C53 C64 125.5(4) . . ?
C45 C54 C55 114.0(4) . . ?
C45 C54 C57 109.6(4) . . ?
C55 C54 C57 108.4(4) . . ?
C45 C54 C56 108.9(4) . . ?
C55 C54 C56 108.2(4) . . ?
C57 C54 C56 107.5(4) . . ?
C54 C55 C60 111.4(4) . . ?
C54 C55 H55A 109.3 . . ?
C60 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C60 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C62 C56 C54 110.8(4) . . ?
C62 C56 H56A 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C62 C56 H56B 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C54 C57 C58 110.2(4) . . ?
C54 C57 H57A 109.6 . . ?
C58 C57 H57A 109.6 . . ?
C54 C57 H57B 109.6 . . ?
C58 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C59 C58 C63 109.9(5) . . ?
C59 C58 C57 108.5(5) . . ?
C63 C58 C57 108.3(5) . . ?
C59 C58 H58 110.0 . . ?
C63 C58 H58 110.0 . . ?
C57 C58 H58 110.0 . . ?
C58 C59 C60 110.9(5) . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C61 110.4(5) . . ?
C59 C60 C55 108.5(5) . . ?
C61 C60 C55 109.0(5) . . ?
C59 C60 H60 109.7 . . ?
C61 C60 H60 109.7 . . ?
C55 C60 H60 109.7 . . ?
C62 C61 C60 108.9(5) . . ?
C62 C61 H61A 109.9 . . ?
C60 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
C60 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 C63 111.0(5) . . ?
C61 C62 C56 109.8(5) . . ?
C63 C62 C56 108.2(5) . . ?
C61 C62 H62 109.3 . . ?
C63 C62 H62 109.3 . . ?
C56 C62 H62 109.3 . . ?
C62 C63 C58 110.5(5) . . ?
C62 C63 H63A 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C53 C64 C66 111.6(4) . . ?
C53 C64 C67 110.5(4) . . ?
C66 C64 C67 108.2(4) . . ?
C53 C64 C65 110.2(4) . . ?
C66 C64 C65 108.6(4) . . ?
C67 C64 C65 107.6(4) . . ?
C70 C65 C64 110.2(4) . . ?
C70 C65 H65A 109.6 . . ?
C64 C65 H65A 109.6 . . ?
C70 C65 H65B 109.6 . . ?
C64 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C72 C66 C64 111.5(4) . . ?
C72 C66 H66A 109.3 . . ?
C64 C66 H66A 109.3 . . ?
C72 C66 H66B 109.3 . . ?
C64 C66 H66B 109.3 . . ?
H66A C66 H66B 108.0 . . ?
C68 C67 C64 110.5(4) . . ?
C68 C67 H67A 109.6 . . ?
C64 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
C64 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C73 C68 C69 109.4(5) . . ?
C73 C68 C67 109.5(5) . . ?
C69 C68 C67 109.2(5) . . ?
C73 C68 H68 109.6 . . ?
C69 C68 H68 109.6 . . ?
C67 C68 H68 109.6 . . ?
C70 C69 C68 109.5(4) . . ?
C70 C69 H69A 109.8 . . ?
C68 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
C68 C69 H69B 109.8 . . ?
H69A C69 H69B 108.2 . . ?
C69 C70 C65 109.3(4) . . ?
C69 C70 C71 109.7(5) . . ?
C65 C70 C71 110.1(4) . . ?
C69 C70 H70 109.2 . . ?
C65 C70 H70 109.2 . . ?
C71 C70 H70 109.2 . . ?
C72 C71 C70 108.8(5) . . ?
C72 C71 H71A 109.9 . . ?
C70 C71 H71A 109.9 . . ?
C72 C71 H71B 109.9 . . ?
C70 C71 H71B 109.9 . . ?
H71A C71 H71B 108.3 . . ?
C73 C72 C66 109.2(5) . . ?
C73 C72 C71 109.4(4) . . ?
C66 C72 C71 109.3(4) . . ?
C73 C72 H72 109.6 . . ?
C66 C72 H72 109.6 . . ?
C71 C72 H72 109.6 . . ?
C72 C73 C68 110.2(5) . . ?
C72 C73 H73A 109.6 . . ?
C68 C73 H73A 109.6 . . ?
C72 C73 H73B 109.6 . . ?
C68 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C79 C74 C75 116.9(5) . . ?
C79 C74 C49 121.3(5) . . ?
C75 C74 C49 121.4(4) . . ?
F13 C75 C76 117.7(5) . . ?
F13 C75 C74 120.2(5) . . ?
C76 C75 C74 122.1(5) . . ?
F12 C76 C75 121.0(5) . . ?
F12 C76 C77 119.8(5) . . ?
C75 C76 C77 119.2(5) . . ?
F11 C77 C78 120.6(5) . . ?
F11 C77 C76 119.7(5) . . ?
C78 C77 C76 119.6(5) . . ?
F10 C78 C79 120.0(6) . . ?
F10 C78 C77 119.8(5) . . ?
C79 C78 C77 120.2(5) . . ?
F9 C79 C78 119.0(5) . . ?
F9 C79 C74 119.0(5) . . ?
C78 C79 C74 122.0(5) . . ?
C83 O7 C80 109.8(6) . . ?
C83 O7 Cr2 131.8(10) . . ?
C80 O7 Cr2 118.3(10) . . ?
O7 C80 C81 104.3(8) . . ?
O7 C80 H80A 110.9 . . ?
C81 C80 H80A 110.9 . . ?
O7 C80 H80B 110.9 . . ?
C81 C80 H80B 110.9 . . ?
H80A C80 H80B 108.9 . . ?
C82 C81 C80 105.1(9) . . ?
C82 C81 H81A 110.7 . . ?
C80 C81 H81A 110.7 . . ?
C82 C81 H81B 110.7 . . ?
C80 C81 H81B 110.7 . . ?
H81A C81 H81B 108.8 . . ?
C81 C82 C83 103.7(8) . . ?
C81 C82 H82A 111.0 . . ?
C83 C82 H82A 111.0 . . ?
C81 C82 H82B 111.0 . . ?
C83 C82 H82B 111.0 . . ?
H82A C82 H82B 109.0 . . ?
O7 C83 C82 105.4(7) . . ?
O7 C83 H83A 110.7 . . ?
C82 C83 H83A 110.7 . . ?
O7 C83 H83B 110.7 . . ?
C82 C83 H83B 110.7 . . ?
H83A C83 H83B 108.8 . . ?
C83A O7A C80A 110.4(13) . . ?
C83A O7A Cr2 130(2) . . ?
C80A O7A Cr2 119(2) . . ?
O7A C80A C81A 103.5(14) . . ?
O7A C80A H80C 111.1 . . ?
C81A C80A H80C 111.1 . . ?
O7A C80A H80D 111.1 . . ?
C81A C80A H80D 111.1 . . ?
H80C C80A H80D 109.0 . . ?
C82A C81A C80A 104.4(17) . . ?
C82A C81A H81C 110.9 . . ?
C80A C81A H81C 110.9 . . ?
C82A C81A H81D 110.9 . . ?
C80A C81A H81D 110.9 . . ?
H81C C81A H81D 108.9 . . ?
C81A C82A C83A 101.8(18) . . ?
C81A C82A H82C 111.4 . . ?
C83A C82A H82C 111.4 . . ?
C81A C82A H82D 111.4 . . ?
C83A C82A H82D 111.4 . . ?
H82C C82A H82D 109.3 . . ?
O7A C83A C82A 102.6(18) . . ?
O7A C83A H83C 111.2 . . ?
C82A C83A H83C 111.2 . . ?
O7A C83A H83D 111.2 . . ?
C82A C83A H83D 111.2 . . ?
H83C C83A H83D 109.2 . . ?
O6 C84 C85 105.1(4) . . ?
O6 C84 H84A 110.7 . . ?
C85 C84 H84A 110.7 . . ?
O6 C84 H84B 110.7 . . ?
C85 C84 H84B 110.7 . . ?
H84A C84 H84B 108.8 . . ?
C86 C85 C84 101.5(4) . . ?
C86 C85 H85A 111.5 . . ?
C84 C85 H85A 111.5 . . ?
C86 C85 H85B 111.5 . . ?
C84 C85 H85B 111.5 . . ?
H85A C85 H85B 109.3 . . ?
C87 C86 C85 103.3(5) . . ?
C87 C86 H86A 111.1 . . ?
C85 C86 H86A 111.1 . . ?
C87 C86 H86B 111.1 . . ?
C85 C86 H86B 111.1 . . ?
H86A C86 H86B 109.1 . . ?
O6 C87 C86 104.7(4) . . ?
O6 C87 H87A 110.8 . . ?
C86 C87 H87A 110.8 . . ?
O6 C87 H87B 110.8 . . ?
C86 C87 H87B 110.8 . . ?
H87A C87 H87B 108.9 . . ?

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
O4 S1 O3 Cr1 -26.5(6) . . . . ?
O5 S1 O3 Cr1 -163.0(4) . . . . ?
C44 S1 O3 Cr1 86.0(5) . . . . ?
O4 S1 C44 F7 66.9(6) . . . . ?
O3 S1 C44 F7 -52.6(5) . . . . ?
O5 S1 C44 F7 -171.1(5) . . . . ?
O4 S1 C44 F6 -53.6(5) . . . . ?
O3 S1 C44 F6 -173.1(5) . . . . ?
O5 S1 C44 F6 68.5(5) . . . . ?
O4 S1 C44 F8 -173.9(5) . . . . ?
O3 S1 C44 F8 66.6(5) . . . . ?
O5 S1 C44 F8 -51.9(5) . . . . ?
O4A S1A O3A Cr1 103(4) . . . . ?
O5A S1A O3A Cr1 -30(5) . . . . ?
C44A S1A O3A Cr1 -142(4) . . . . ?
O3A S1A C44A F7A 12(2) . . . . ?
O4A S1A C44A F7A 135(2) . . . . ?
O5A S1A C44A F7A -108(2) . . . . ?
O3A S1A C44A F6A -116(2) . . . . ?
O4A S1A C44A F6A 7(2) . . . . ?
O5A S1A C44A F6A 124(2) . . . . ?
O3A S1A C44A F8A 127.0(19) . . . . ?
O4A S1A C44A F8A -109(2) . . . . ?
O5A S1A C44A F8A 8(2) . . . . ?
C4 N1 C1 C2 2.1(5) . . . . ?
Cr1 N1 C1 C2 173.7(4) . . . . ?
C4 N1 C1 C10A -178(4) . . . . ?
Cr1 N1 C1 C10A -6(4) . . . . ?
C4 N1 C1 C10 -178.7(12) . . . . ?
Cr1 N1 C1 C10 -7.1(14) . . . . ?
N1 C1 C2 C3 -2.6(6) . . . . ?
C10A C1 C2 C3 177(5) . . . . ?
C10 C1 C2 C3 178.2(12) . . . . ?
C1 C2 C3 C4 1.9(6) . . . . ?
C1 N1 C4 C5 -179.7(5) . . . . ?
Cr1 N1 C4 C5 6.4(6) . . . . ?
C1 N1 C4 C3 -0.8(5) . . . . ?
Cr1 N1 C4 C3 -174.7(3) . . . . ?
C2 C3 C4 N1 -0.7(6) . . . . ?
C2 C3 C4 C5 178.2(5) . . . . ?
N1 C4 C5 C6 6.9(9) . . . . ?
C3 C4 C5 C6 -171.8(6) . . . . ?
N1 C4 C5 C30 -172.1(5) . . . . ?
C3 C4 C5 C30 9.2(7) . . . . ?
C4 C5 C6 N2 -2.1(10) . . . . ?
C30 C5 C6 N2 177.0(5) . . . . ?
C4 C5 C6 C7 177.6(5) . . . . ?
C30 C5 C6 C7 -3.3(7) . . . . ?
C9 N2 C6 C5 179.9(5) . . . . ?
Cr1 N2 C6 C5 -15.6(7) . . . . ?
C9 N2 C6 C7 0.2(6) . . . . ?
Cr1 N2 C6 C7 164.6(3) . . . . ?
C5 C6 C7 C8 -179.5(5) . . . . ?
N2 C6 C7 C8 0.2(6) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C6 N2 C9 C8 -0.5(6) . . . . ?
Cr1 N2 C9 C8 -162.2(4) . . . . ?
C6 N2 C9 C20 179.9(5) . . . . ?
Cr1 N2 C9 C20 18.1(8) . . . . ?
C7 C8 C9 N2 0.6(6) . . . . ?
C7 C8 C9 C20 -179.7(5) . . . . ?
N1 C1 C10 C13 -171.8(9) . . . . ?
C2 C1 C10 C13 7(2) . . . . ?
N1 C1 C10 C12 -49.8(16) . . . . ?
C2 C1 C10 C12 129.4(7) . . . . ?
N1 C1 C10 C11 66.3(15) . . . . ?
C2 C1 C10 C11 -114.6(7) . . . . ?
C13 C10 C11 C16 58.4(11) . . . . ?
C1 C10 C11 C16 -177.7(8) . . . . ?
C12 C10 C11 C16 -60.1(8) . . . . ?
C13 C10 C12 C18 -58.2(12) . . . . ?
C1 C10 C12 C18 177.6(8) . . . . ?
C11 C10 C12 C18 60.5(8) . . . . ?
C1 C10 C13 C14 -179.1(13) . . . . ?
C12 C10 C13 C14 58.9(14) . . . . ?
C11 C10 C13 C14 -57.9(14) . . . . ?
C10 C13 C14 C15 61.3(15) . . . . ?
C10 C13 C14 C19 -62.1(15) . . . . ?
C19 C14 C15 C16 52.5(18) . . . . ?
C13 C14 C15 C16 -63.8(11) . . . . ?
C14 C15 C16 C17 -53.3(12) . . . . ?
C14 C15 C16 C11 65.3(12) . . . . ?
C10 C11 C16 C15 -58.6(10) . . . . ?
C10 C11 C16 C17 61.3(10) . . . . ?
C15 C16 C17 C18 57.0(9) . . . . ?
C11 C16 C17 C18 -61.6(9) . . . . ?
C16 C17 C18 C19 -57.9(9) . . . . ?
C16 C17 C18 C12 62.3(9) . . . . ?
C10 C12 C18 C17 -62.7(10) . . . . ?
C10 C12 C18 C19 58.1(10) . . . . ?
C15 C14 C19 C18 -53.6(17) . . . . ?
C13 C14 C19 C18 63.5(10) . . . . ?
C17 C18 C19 C14 55.4(11) . . . . ?
C12 C18 C19 C14 -64.8(11) . . . . ?
N1 C1 C10A C13A 7(10) . . . . ?
C2 C1 C10A C13A -173(5) . . . . ?
N1 C1 C10A C12A 137(2) . . . . ?
C2 C1 C10A C12A -43(6) . . . . ?
N1 C1 C10A C11A -123(2) . . . . ?
C2 C1 C10A C11A 58(6) . . . . ?
C13A C10A C11A C16A 50(5) . . . . ?
C1 C10A C11A C16A -170(3) . . . . ?
C12A C10A C11A C16A -65(3) . . . . ?
C13A C10A C12A C18A -48(5) . . . . ?
C1 C10A C12A C18A 172(3) . . . . ?
C11A C10A C12A C18A 67(3) . . . . ?
C1 C10A C13A C14A 177(6) . . . . ?
C12A C10A C13A C14A 50(6) . . . . ?
C11A C10A C13A C14A -56(5) . . . . ?
C10A C13A C14A C15A 65(5) . . . . ?
C10A C13A C14A C19A -58(5) . . . . ?
C19A C14A C15A C16A 53(3) . . . . ?
C13A C14A C15A C16A -65(3) . . . . ?
C14A C15A C16A C17A -35(4) . . . . ?
C14A C15A C16A C11A 67(3) . . . . ?
C10A C11A C16A C17A 69(3) . . . . ?
C10A C11A C16A C15A -51(3) . . . . ?
C15A C16A C17A C18A 22(5) . . . . ?
C11A C16A C17A C18A -90(4) . . . . ?
C16A C17A C18A C19A -26(5) . . . . ?
C16A C17A C18A C12A 87(4) . . . . ?
C10A C12A C18A C17A -69(4) . . . . ?
C10A C12A C18A C19A 50(4) . . . . ?
C15A C14A C19A C18A -56(3) . . . . ?
C13A C14A C19A C18A 58(3) . . . . ?
C17A C18A C19A C14A 41(4) . . . . ?
C12A C18A C19A C14A -58(3) . . . . ?
N2 C9 C20 C21 -50.6(7) . . . . ?
C8 C9 C20 C21 129.8(6) . . . . ?
N2 C9 C20 C22 -170.1(5) . . . . ?
C8 C9 C20 C22 10.3(7) . . . . ?
N2 C9 C20 C23 71.8(6) . . . . ?
C8 C9 C20 C23 -107.8(6) . . . . ?
C9 C20 C21 C26 179.0(5) . . . . ?
C22 C20 C21 C26 -59.1(7) . . . . ?
C23 C20 C21 C26 56.1(7) . . . . ?
C9 C20 C22 C28 179.7(5) . . . . ?
C21 C20 C22 C28 57.1(6) . . . . ?
C23 C20 C22 C28 -60.0(6) . . . . ?
C9 C20 C23 C24 178.7(5) . . . . ?
C21 C20 C23 C24 -57.4(6) . . . . ?
C22 C20 C23 C24 57.9(6) . . . . ?
C20 C23 C24 C25 60.1(7) . . . . ?
C20 C23 C24 C29 -59.8(7) . . . . ?
C29 C24 C25 C26 58.2(7) . . . . ?
C23 C24 C25 C26 -61.6(7) . . . . ?
C24 C25 C26 C27 -58.0(7) . . . . ?
C24 C25 C26 C21 59.8(7) . . . . ?
C20 C21 C26 C25 -57.6(7) . . . . ?
C20 C21 C26 C27 62.4(7) . . . . ?
C25 C26 C27 C28 56.7(8) . . . . ?
C21 C26 C27 C28 -62.2(7) . . . . ?
C26 C27 C28 C29 -57.2(7) . . . . ?
C26 C27 C28 C22 61.5(7) . . . . ?
C20 C22 C28 C27 -59.9(7) . . . . ?
C20 C22 C28 C29 62.0(6) . . . . ?
C27 C28 C29 C24 58.9(8) . . . . ?
C22 C28 C29 C24 -61.6(7) . . . . ?
C25 C24 C29 C28 -58.0(8) . . . . ?
C23 C24 C29 C28 61.8(8) . . . . ?
C6 C5 C30 C35 97.4(6) . . . . ?
C4 C5 C30 C35 -83.3(6) . . . . ?
C6 C5 C30 C31 -81.0(6) . . . . ?
C4 C5 C30 C31 98.3(6) . . . . ?
C35 C30 C31 F1 179.2(4) . . . . ?
C5 C30 C31 F1 -2.3(7) . . . . ?
C35 C30 C31 C32 -0.7(8) . . . . ?
C5 C30 C31 C32 177.8(5) . . . . ?
F1 C31 C32 F2 -0.1(7) . . . . ?
C30 C31 C32 F2 179.8(4) . . . . ?
F1 C31 C32 C33 179.0(5) . . . . ?
C30 C31 C32 C33 -1.0(8) . . . . ?
F2 C32 C33 F3 0.7(8) . . . . ?
C31 C32 C33 F3 -178.4(5) . . . . ?
F2 C32 C33 C34 -179.4(5) . . . . ?
C31 C32 C33 C34 1.5(8) . . . . ?
F3 C33 C34 F4 -0.1(8) . . . . ?
C32 C33 C34 F4 -180.0(5) . . . . ?
F3 C33 C34 C35 179.7(5) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C31 C30 C35 F5 179.9(4) . . . . ?
C5 C30 C35 F5 1.4(8) . . . . ?
C31 C30 C35 C34 2.0(8) . . . . ?
C5 C30 C35 C34 -176.5(5) . . . . ?
F4 C34 C35 F5 0.3(8) . . . . ?
C33 C34 C35 F5 -179.5(5) . . . . ?
F4 C34 C35 C30 178.2(5) . . . . ?
C33 C34 C35 C30 -1.6(8) . . . . ?
C39 O1 C36 C37 -12.1(8) . . . . ?
Cr1 O1 C36 C37 170.4(5) . . . . ?
O1 C36 C37 C38 30.9(8) . . . . ?
C36 C37 C38 C39 -37.2(8) . . . . ?
C36 O1 C39 C38 -12.2(7) . . . . ?
Cr1 O1 C39 C38 165.3(4) . . . . ?
C37 C38 C39 O1 30.7(7) . . . . ?
C39A O1A C36A C37A -17(8) . . . . ?
Cr1 O1A C36A C37A 169(4) . . . . ?
O1A C36A C37A C38A 27(8) . . . . ?
C36A C37A C38A C39A -26(8) . . . . ?
C36A O1A C39A C38A 0(8) . . . . ?
Cr1 O1A C39A C38A 171(4) . . . . ?
C37A C38A C39A O1A 17(8) . . . . ?
C43 O2 C40 C41 8.4(6) . . . . ?
Cr1 O2 C40 C41 -173.4(4) . . . . ?
O2 C40 C41 C42 -27.9(7) . . . . ?
C40 C41 C42 C43 36.4(8) . . . . ?
C40 O2 C43 C42 13.3(6) . . . . ?
Cr1 O2 C43 C42 -165.1(4) . . . . ?
C41 C42 C43 O2 -31.1(7) . . . . ?
O9 S2 O8 Cr2 126.3(3) . . . . ?
O10 S2 O8 Cr2 -11.9(5) . . . . ?
C88 S2 O8 Cr2 -121.7(4) . . . . ?
O9 S2 C88 F16 -63.3(5) . . . . ?
O10 S2 C88 F16 59.3(5) . . . . ?
O8 S2 C88 F16 177.8(5) . . . . ?
O9 S2 C88 F15 57.0(5) . . . . ?
O10 S2 C88 F15 179.6(4) . . . . ?
O8 S2 C88 F15 -61.9(5) . . . . ?
O9 S2 C88 F14 176.5(4) . . . . ?
O10 S2 C88 F14 -60.9(5) . . . . ?
O8 S2 C88 F14 57.6(5) . . . . ?
O9A S2A O8A Cr2 122(2) . . . . ?
O10A S2A O8A Cr2 -24(3) . . . . ?
C88A S2A O8A Cr2 -130.8(18) . . . . ?
O8A S2A C88A F16A -178(3) . . . . ?
O9A S2A C88A F16A -57(3) . . . . ?
O10A S2A C88A F16A 61(3) . . . . ?
O8A S2A C88A F15A -58(3) . . . . ?
O9A S2A C88A F15A 63(3) . . . . ?
O10A S2A C88A F15A -179(3) . . . . ?
O8A S2A C88A F14A 61(3) . . . . ?
O9A S2A C88A F14A -177(3) . . . . ?
O10A S2A C88A F14A -59(3) . . . . ?
C48 N3 C45 C46 0.3(5) . . . . ?
Cr2 N3 C45 C46 163.4(4) . . . . ?
C48 N3 C45 C54 -177.9(4) . . . . ?
Cr2 N3 C45 C54 -14.8(7) . . . . ?
N3 C45 C46 C47 -0.3(6) . . . . ?
C54 C45 C46 C47 178.0(4) . . . . ?
C45 C46 C47 C48 0.2(6) . . . . ?
C45 N3 C48 C49 -179.2(5) . . . . ?
Cr2 N3 C48 C49 15.0(6) . . . . ?
C45 N3 C48 C47 -0.2(5) . . . . ?
Cr2 N3 C48 C47 -166.0(3) . . . . ?
C46 C47 C48 C49 179.0(5) . . . . ?
C46 C47 C48 N3 0.0(6) . . . . ?
N3 C48 C49 C50 0.8(9) . . . . ?
C47 C48 C49 C50 -178.0(5) . . . . ?
N3 C48 C49 C74 179.3(4) . . . . ?
C47 C48 C49 C74 0.5(7) . . . . ?
C53 N4 C50 C49 -179.3(5) . . . . ?
Cr2 N4 C50 C49 -11.9(6) . . . . ?
C53 N4 C50 C51 -1.1(5) . . . . ?
Cr2 N4 C50 C51 166.3(3) . . . . ?
C48 C49 C50 N4 -2.0(9) . . . . ?
C74 C49 C50 N4 179.5(4) . . . . ?
C48 C49 C50 C51 -179.9(5) . . . . ?
C74 C49 C50 C51 1.7(7) . . . . ?
N4 C50 C51 C52 0.7(6) . . . . ?
C49 C50 C51 C52 179.0(5) . . . . ?
C50 C51 C52 C53 -0.1(6) . . . . ?
C50 N4 C53 C52 1.1(6) . . . . ?
Cr2 N4 C53 C52 -162.5(4) . . . . ?
C50 N4 C53 C64 -179.9(4) . . . . ?
Cr2 N4 C53 C64 16.4(8) . . . . ?
C51 C52 C53 N4 -0.6(6) . . . . ?
C51 C52 C53 C64 -179.6(5) . . . . ?
N3 C45 C54 C55 -0.1(7) . . . . ?
C46 C45 C54 C55 -178.1(5) . . . . ?
N3 C45 C54 C57 -121.9(5) . . . . ?
C46 C45 C54 C57 60.1(6) . . . . ?
N3 C45 C54 C56 120.8(5) . . . . ?
C46 C45 C54 C56 -57.2(6) . . . . ?
C45 C54 C55 C60 178.8(4) . . . . ?
C57 C54 C55 C60 -58.8(6) . . . . ?
C56 C54 C55 C60 57.5(6) . . . . ?
C45 C54 C56 C62 178.5(4) . . . . ?
C55 C54 C56 C62 -57.0(6) . . . . ?
C57 C54 C56 C62 59.9(6) . . . . ?
C45 C54 C57 C58 -176.8(4) . . . . ?
C55 C54 C57 C58 58.1(5) . . . . ?
C56 C54 C57 C58 -58.6(6) . . . . ?
C54 C57 C58 C59 -59.3(6) . . . . ?
C54 C57 C58 C63 59.9(6) . . . . ?
C63 C58 C59 C60 -57.5(6) . . . . ?
C57 C58 C59 C60 60.7(6) . . . . ?
C58 C59 C60 C61 58.7(6) . . . . ?
C58 C59 C60 C55 -60.6(6) . . . . ?
C54 C55 C60 C59 59.8(6) . . . . ?
C54 C55 C60 C61 -60.4(6) . . . . ?
C59 C60 C61 C62 -58.2(6) . . . . ?
C55 C60 C61 C62 60.7(6) . . . . ?
C60 C61 C62 C63 58.4(6) . . . . ?
C60 C61 C62 C56 -61.2(6) . . . . ?
C54 C56 C62 C61 59.9(6) . . . . ?
C54 C56 C62 C63 -61.4(6) . . . . ?
C61 C62 C63 C58 -58.4(7) . . . . ?
C56 C62 C63 C58 62.1(6) . . . . ?
C59 C58 C63 C62 57.0(7) . . . . ?
C57 C58 C63 C62 -61.3(6) . . . . ?
N4 C53 C64 C66 48.2(6) . . . . ?
C52 C53 C64 C66 -132.9(5) . . . . ?
N4 C53 C64 C67 168.7(4) . . . . ?
C52 C53 C64 C67 -12.4(7) . . . . ?
N4 C53 C64 C65 -72.6(6) . . . . ?
C52 C53 C64 C65 106.3(6) . . . . ?
C53 C64 C65 C70 179.8(4) . . . . ?
C66 C64 C65 C70 57.3(5) . . . . ?
C67 C64 C65 C70 -59.6(6) . . . . ?
C53 C64 C66 C72 -179.9(4) . . . . ?
C67 C64 C66 C72 58.2(5) . . . . ?
C65 C64 C66 C72 -58.3(5) . . . . ?
C53 C64 C67 C68 179.8(4) . . . . ?
C66 C64 C67 C68 -57.7(5) . . . . ?
C65 C64 C67 C68 59.5(6) . . . . ?
C64 C67 C68 C73 59.3(5) . . . . ?
C64 C67 C68 C69 -60.5(6) . . . . ?
C73 C68 C69 C70 -59.6(6) . . . . ?
C67 C68 C69 C70 60.2(6) . . . . ?
C68 C69 C70 C65 -60.6(6) . . . . ?
C68 C69 C70 C71 60.3(6) . . . . ?
C64 C65 C70 C69 61.0(6) . . . . ?
C64 C65 C70 C71 -59.6(5) . . . . ?
C69 C70 C71 C72 -60.1(6) . . . . ?
C65 C70 C71 C72 60.2(5) . . . . ?
C64 C66 C72 C73 -59.4(6) . . . . ?
C64 C66 C72 C71 60.2(6) . . . . ?
C70 C71 C72 C73 59.6(6) . . . . ?
C70 C71 C72 C66 -59.9(6) . . . . ?
C66 C72 C73 C68 59.6(6) . . . . ?
C71 C72 C73 C68 -60.1(6) . . . . ?
C69 C68 C73 C72 59.8(6) . . . . ?
C67 C68 C73 C72 -59.9(6) . . . . ?
C48 C49 C74 C79 -88.7(5) . . . . ?
C50 C49 C74 C79 90.1(6) . . . . ?
C48 C49 C74 C75 83.6(6) . . . . ?
C50 C49 C74 C75 -97.6(5) . . . . ?
C79 C74 C75 F13 -179.7(4) . . . . ?
C49 C74 C75 F13 7.6(7) . . . . ?
C79 C74 C75 C76 2.1(7) . . . . ?
C49 C74 C75 C76 -170.5(5) . . . . ?
F13 C75 C76 F12 1.3(7) . . . . ?
C74 C75 C76 F12 179.5(5) . . . . ?
F13 C75 C76 C77 -179.1(4) . . . . ?
C74 C75 C76 C77 -0.9(8) . . . . ?
F12 C76 C77 F11 -0.9(8) . . . . ?
C75 C76 C77 F11 179.4(5) . . . . ?
F12 C76 C77 C78 179.2(5) . . . . ?
C75 C76 C77 C78 -0.4(8) . . . . ?
F11 C77 C78 F10 -0.6(8) . . . . ?
C76 C77 C78 F10 179.3(5) . . . . ?
F11 C77 C78 C79 -179.5(5) . . . . ?
C76 C77 C78 C79 0.3(8) . . . . ?
F10 C78 C79 F9 -0.2(8) . . . . ?
C77 C78 C79 F9 178.8(5) . . . . ?
F10 C78 C79 C74 -177.9(5) . . . . ?
C77 C78 C79 C74 1.1(9) . . . . ?
C75 C74 C79 F9 -179.9(4) . . . . ?
C49 C74 C79 F9 -7.3(7) . . . . ?
C75 C74 C79 C78 -2.2(8) . . . . ?
C49 C74 C79 C78 170.4(5) . . . . ?
C83 O7 C80 C81 -15(3) . . . . ?
Cr2 O7 C80 C81 163.9(17) . . . . ?
O7 C80 C81 C82 30.5(19) . . . . ?
C80 C81 C82 C83 -34.3(16) . . . . ?
C80 O7 C83 C82 -6(3) . . . . ?
Cr2 O7 C83 C82 175(2) . . . . ?
C81 C82 C83 O7 25(2) . . . . ?
C83A O7A C80A C81A -4(6) . . . . ?
Cr2 O7A C80A C81A -178(4) . . . . ?
O7A C80A C81A C82A 28(4) . . . . ?
C80A C81A C82A C83A -41(4) . . . . ?
C80A O7A C83A C82A -21(6) . . . . ?
Cr2 O7A C83A C82A 152(5) . . . . ?
C81A C82A C83A O7A 38(4) . . . . ?
C87 O6 C84 C85 13.8(6) . . . . ?
Cr2 O6 C84 C85 -171.9(4) . . . . ?
O6 C84 C85 C86 -33.5(6) . . . . ?
C84 C85 C86 C87 40.8(6) . . . . ?
C84 O6 C87 C86 12.0(6) . . . . ?
Cr2 O6 C87 C86 -162.5(4) . . . . ?
C85 C86 C87 O6 -33.0(6) . . . . ?

_refine_diff_density_max         0.998
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.090


# start Validation Reply Form
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.935 Why?
RESPONSE: This is because the hardware limit for the Cu data collection for triclinic crystal on fixed Chi goniometer diffratometer
;
_vrf_PLAT911_2                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.595 841 Report
RESPONSE: This is because the hardware limit for the Cu data collection for triclinic crystal on fixed Chi goniometer diffratometer
;
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1967098'
loop_
_audit_author_name
_audit_author_address
'Yuyang Dong'
;Harvard Univerisity
United States of America
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H67 Cr F5 N3 O'
_chemical_formula_sum            'C54 H67 Cr F5 N3 O'
_chemical_formula_weight         921.10

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4314(4)
_cell_length_b                   13.7772(5)
_cell_length_c                   15.3492(6)
_cell_angle_alpha                104.593(2)
_cell_angle_beta                 91.816(2)
_cell_angle_gamma                93.766(3)
_cell_volume                     2331.43(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      66.6

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             978
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.532
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29059
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.979
_diffrn_reflns_theta_max         66.858
_diffrn_reflns_theta_full        66.858
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             7788
_reflns_number_gt                6382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+3.2175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7788
_refine_ls_number_parameters     705
_refine_ls_number_restraints     341
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.68090(4) 0.71468(4) 0.65550(4) 0.02973(16) Uani 1 1 d D . . . .
F1 F 0.70061(17) 0.70145(16) 0.28224(13) 0.0449(5) Uani 1 1 d . . . . .
F2 F 0.8152(2) 0.75397(19) 0.14838(14) 0.0571(6) Uani 1 1 d . . . . .
F3 F 1.0248(2) 0.86849(19) 0.18721(18) 0.0643(7) Uani 1 1 d . . . . .
F4 F 1.11659(18) 0.92651(17) 0.35716(18) 0.0575(6) Uani 1 1 d . . . . .
F5 F 1.00198(17) 0.87619(15) 0.49138(15) 0.0467(5) Uani 1 1 d . . . . .
N1 N 0.7431(2) 0.62059(18) 0.53904(17) 0.0292(5) Uani 1 1 d . . . . .
N2 N 0.6611(2) 0.83271(18) 0.59362(17) 0.0279(5) Uani 1 1 d . . . . .
N3 N 0.6028(2) 0.68417(18) 0.73924(18) 0.0307(6) Uani 1 1 d . . . . .
C1 C 0.7754(3) 0.5250(2) 0.5230(2) 0.0294(6) Uani 1 1 d . . . . .
C2 C 0.8558(3) 0.5069(2) 0.4523(2) 0.0347(7) Uani 1 1 d . . . . .
H2 H 0.8923 0.4463 0.4293 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8704(3) 0.5928(2) 0.4239(2) 0.0350(7) Uani 1 1 d . . . . .
H3 H 0.9187 0.6034 0.3774 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7995(3) 0.6634(2) 0.4773(2) 0.0308(7) Uani 1 1 d . . . . .
C5 C 0.7844(2) 0.7603(2) 0.4664(2) 0.0291(6) Uani 1 1 d . . . . .
C6 C 0.7186(3) 0.8354(2) 0.5155(2) 0.0299(7) Uani 1 1 d . . . . .
C7 C 0.7006(3) 0.9282(2) 0.4929(2) 0.0324(7) Uani 1 1 d . . . . .
H7 H 0.7302 0.9493 0.4429 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6327(3) 0.9803(2) 0.5573(2) 0.0321(7) Uani 1 1 d . . . . .
H8 H 0.6051 1.0445 0.5600 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6105(3) 0.9213(2) 0.6197(2) 0.0287(6) Uani 1 1 d . . . . .
C10 C 0.7284(3) 0.4478(2) 0.5704(2) 0.0283(6) Uani 1 1 d . . . . .
C11 C 0.5930(3) 0.4418(2) 0.5651(2) 0.0294(6) Uani 1 1 d . . . . .
H11A H 0.5657 0.5082 0.5949 0.035 Uiso 1 1 calc R U . . .
H11B H 0.5641 0.4240 0.5012 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7719(3) 0.4737(2) 0.6706(2) 0.0338(7) Uani 1 1 d . . . . .
H12A H 0.8587 0.4767 0.6749 0.041 Uiso 1 1 calc R U . . .
H12B H 0.7472 0.5406 0.7021 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7672(3) 0.3431(2) 0.5242(2) 0.0329(7) Uani 1 1 d . . . . .
H13A H 0.7399 0.3247 0.4599 0.039 Uiso 1 1 calc R U . . .
H13B H 0.8540 0.3449 0.5272 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7173(3) 0.2635(2) 0.5697(2) 0.0333(7) Uani 1 1 d . . . . .
H14 H 0.7436 0.1963 0.5383 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5830(3) 0.2595(2) 0.5638(2) 0.0343(7) Uani 1 1 d . . . . .
H15A H 0.5542 0.2407 0.4998 0.041 Uiso 1 1 calc R U . . .
H15B H 0.5501 0.2081 0.5930 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5432(3) 0.3628(2) 0.6110(2) 0.0319(7) Uani 1 1 d . . . . .
H16 H 0.4555 0.3602 0.6072 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5867(3) 0.3900(2) 0.7104(2) 0.0356(7) Uani 1 1 d . . . . .
H17A H 0.5601 0.4562 0.7418 0.043 Uiso 1 1 calc R U . . .
H17B H 0.5537 0.3390 0.7401 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7211(3) 0.3939(2) 0.7163(2) 0.0361(7) Uani 1 1 d . . . . .
H18 H 0.7495 0.4119 0.7811 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7621(3) 0.2908(2) 0.6688(2) 0.0363(7) Uani 1 1 d . . . . .
H19A H 0.8489 0.2932 0.6726 0.044 Uiso 1 1 calc R U . . .
H19B H 0.7311 0.2392 0.6986 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5418(3) 0.9529(2) 0.7034(2) 0.0295(7) Uani 1 1 d . . . . .
C21 C 0.4292(3) 0.8823(2) 0.6975(2) 0.0314(7) Uani 1 1 d . . . . .
H21A H 0.3795 0.8839 0.6440 0.038 Uiso 1 1 calc R U . . .
H21B H 0.4506 0.8124 0.6909 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5054(3) 1.0610(2) 0.7150(2) 0.0337(7) Uani 1 1 d . . . . .
H22A H 0.5765 1.1074 0.7194 0.040 Uiso 1 1 calc R U . . .
H22B H 0.4569 1.0643 0.6613 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6167(3) 0.9520(2) 0.7888(2) 0.0330(7) Uani 1 1 d . . . . .
H23A H 0.6418 0.8834 0.7837 0.040 Uiso 1 1 calc R U . . .
H23B H 0.6880 0.9983 0.7938 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5469(3) 0.9843(2) 0.8734(2) 0.0363(7) Uani 1 1 d . . . . .
H24 H 0.5967 0.9820 0.9275 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4364(3) 0.9127(2) 0.8658(2) 0.0361(7) Uani 1 1 d . . . . .
H25A H 0.4589 0.8434 0.8605 0.043 Uiso 1 1 calc R U . . .
H25B H 0.3914 0.9332 0.9207 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3605(3) 0.9159(2) 0.7830(2) 0.0354(7) Uani 1 1 d . . . . .
H26 H 0.2882 0.8696 0.7785 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3251(3) 1.0236(2) 0.7920(2) 0.0389(8) Uani 1 1 d . . . . .
H27A H 0.2754 1.0258 0.7386 0.047 Uiso 1 1 calc R U . . .
H27B H 0.2791 1.0450 0.8463 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4356(3) 1.0946(2) 0.7996(2) 0.0376(8) Uani 1 1 d . . . . .
H28 H 0.4129 1.1647 0.8052 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5117(3) 1.0918(2) 0.8834(2) 0.0398(8) Uani 1 1 d . . . . .
H29A H 0.5827 1.1385 0.8893 0.048 Uiso 1 1 calc R U . . .
H29B H 0.4669 1.1131 0.9383 0.048 Uiso 1 1 calc R U . . .
C30 C 0.8474(3) 0.7871(2) 0.3907(2) 0.0313(7) Uani 1 1 d . . . . .
C31 C 0.8034(3) 0.7574(2) 0.3024(2) 0.0360(7) Uani 1 1 d . . . . .
C32 C 0.8610(3) 0.7839(3) 0.2331(2) 0.0419(8) Uani 1 1 d . . . . .
C33 C 0.9672(3) 0.8416(3) 0.2524(3) 0.0446(9) Uani 1 1 d . . . . .
C34 C 1.0129(3) 0.8719(3) 0.3394(3) 0.0423(8) Uani 1 1 d . . . . .
C35 C 0.9540(3) 0.8453(2) 0.4067(2) 0.0371(7) Uani 1 1 d . . . . .
C36 C 0.5515(3) 0.6647(2) 0.8138(2) 0.0306(7) Uani 1 1 d . . . . .
C37 C 0.4346(3) 0.6240(2) 0.8096(2) 0.0361(7) Uani 1 1 d . . . . .
C38 C 0.3867(3) 0.6075(3) 0.8872(3) 0.0440(9) Uani 1 1 d . . . . .
H38 H 0.3077 0.5803 0.8840 0.053 Uiso 1 1 calc R U . . .
C39 C 0.4506(4) 0.6295(3) 0.9693(3) 0.0469(9) Uani 1 1 d . . . . .
C40 C 0.5660(4) 0.6690(2) 0.9729(2) 0.0442(9) Uani 1 1 d . . . . .
H40 H 0.6108 0.6838 1.0285 0.053 Uiso 1 1 calc R U . . .
C41 C 0.6176(3) 0.6874(2) 0.8975(2) 0.0362(7) Uani 1 1 d . . . . .
C42 C 0.7421(3) 0.7324(3) 0.9034(3) 0.0478(9) Uani 1 1 d . . . . .
H42A H 0.7885 0.6873 0.8605 0.072 Uiso 1 1 calc R U . . .
H42B H 0.7759 0.7414 0.9647 0.072 Uiso 1 1 calc R U . . .
H42C H 0.7430 0.7978 0.8889 0.072 Uiso 1 1 calc R U . . .
C43 C 0.3616(3) 0.5985(3) 0.7223(3) 0.0430(8) Uani 1 1 d . . . . .
H43A H 0.3659 0.6563 0.6959 0.064 Uiso 1 1 calc R U . . .
H43B H 0.2798 0.5820 0.7338 0.064 Uiso 1 1 calc R U . . .
H43C H 0.3917 0.5406 0.6804 0.064 Uiso 1 1 calc R U . . .
C44 C 0.3962(5) 0.6109(3) 1.0524(3) 0.0664(13) Uani 1 1 d . . . . .
H44A H 0.3322 0.5579 1.0345 0.100 Uiso 1 1 calc R U . . .
H44B H 0.3652 0.6729 1.0870 0.100 Uiso 1 1 calc R U . . .
H44C H 0.4559 0.5899 1.0896 0.100 Uiso 1 1 calc R U . . .
O1 O 0.8610(8) 0.7706(16) 0.6827(15) 0.030(3) Uani 0.557(10) 1 d D . P A 1
C45 C 0.9042(15) 0.8747(14) 0.7094(17) 0.035(4) Uani 0.557(10) 1 d D . P A 1
H45A H 0.8704 0.9092 0.7666 0.042 Uiso 0.557(10) 1 calc R U P A 1
H45B H 0.8827 0.9091 0.6625 0.042 Uiso 0.557(10) 1 calc R U P A 1
C46 C 1.0373(15) 0.8766(9) 0.722(2) 0.0432(18) Uani 0.557(10) 1 d D . P A 1
H46A H 1.0631 0.8930 0.7862 0.052 Uiso 0.557(10) 1 calc R U P A 1
H46B H 1.0772 0.9257 0.6930 0.052 Uiso 0.557(10) 1 calc R U P A 1
C47 C 1.0604(7) 0.7689(7) 0.6737(7) 0.0427(18) Uani 0.557(10) 1 d D . P A 1
H47A H 1.0630 0.7601 0.6077 0.051 Uiso 0.557(10) 1 calc R U P A 1
H47B H 1.1352 0.7498 0.6966 0.051 Uiso 0.557(10) 1 calc R U P A 1
C48 C 0.9571(12) 0.7080(11) 0.6965(10) 0.042(3) Uani 0.557(10) 1 d D . P A 1
H48A H 0.9468 0.6398 0.6552 0.050 Uiso 0.557(10) 1 calc R U P A 1
H48B H 0.9639 0.7027 0.7596 0.050 Uiso 0.557(10) 1 calc R U P A 1
O1A O 0.8585(10) 0.769(2) 0.702(2) 0.030(3) Uani 0.443(10) 1 d D . P A 2
C45A C 0.902(2) 0.8731(18) 0.729(2) 0.035(4) Uani 0.443(10) 1 d D . P A 2
H45C H 0.8886 0.9027 0.7932 0.042 Uiso 0.443(10) 1 calc R U P A 2
H45D H 0.8623 0.9118 0.6922 0.042 Uiso 0.443(10) 1 calc R U P A 2
C46A C 1.0340(19) 0.8764(11) 0.714(3) 0.0432(18) Uani 0.443(10) 1 d D . P A 2
H46C H 1.0784 0.9289 0.7615 0.052 Uiso 0.443(10) 1 calc R U P A 2
H46D H 1.0506 0.8880 0.6541 0.052 Uiso 0.443(10) 1 calc R U P A 2
C47A C 1.0617(9) 0.7706(9) 0.7187(9) 0.0427(18) Uani 0.443(10) 1 d D . P A 2
H47C H 1.1357 0.7512 0.6897 0.051 Uiso 0.443(10) 1 calc R U P A 2
H47D H 1.0668 0.7652 0.7818 0.051 Uiso 0.443(10) 1 calc R U P A 2
C48A C 0.9567(16) 0.7079(15) 0.6665(13) 0.042(3) Uani 0.443(10) 1 d D . P A 2
H48C H 0.9619 0.7000 0.6009 0.050 Uiso 0.443(10) 1 calc R U P A 2
H48D H 0.9484 0.6406 0.6787 0.050 Uiso 0.443(10) 1 calc R U P A 2
C1S C 0.174(2) 0.8073(18) 0.993(2) 0.158(11) Uani 0.5 1 d D U P B -1
H1SA H 0.2601 0.8064 0.9950 0.237 Uiso 0.5 1 calc R U P B -1
H1SB H 0.1433 0.7880 1.0451 0.237 Uiso 0.5 1 calc R U P B -1
H1SC H 0.1414 0.7598 0.9374 0.237 Uiso 0.5 1 calc R U P B -1
C2S C 0.143(2) 0.9083(16) 0.994(2) 0.094(7) Uani 0.5 1 d D U P B -1
H2SA H 0.1776 0.9272 0.9414 0.112 Uiso 0.5 1 calc R U P B -1
H2SB H 0.1794 0.9553 1.0488 0.112 Uiso 0.5 1 calc R U P B -1
C3S C 0.012(2) 0.9250(14) 0.9903(18) 0.088(6) Uani 0.5 1 d D U P B -1
H3SA H -0.0264 0.8983 1.0372 0.105 Uiso 0.5 1 calc R U P B -1
H3SB H -0.0236 0.8874 0.9309 0.105 Uiso 0.5 1 calc R U P B -1
C4S C -0.0099(13) 1.0465(10) 1.0070(10) 0.040(2) Uani 0.5 1 d D U P B -1
H4SA H 0.0241 1.0829 1.0674 0.048 Uiso 0.5 1 calc R U P B -1
H4SB H 0.0329 1.0732 0.9619 0.048 Uiso 0.5 1 calc R U P B -1
C5S C -0.1387(13) 1.0688(11) 1.0007(12) 0.045(3) Uani 0.5 1 d D U P B -1
H5SA H -0.1711 1.0358 0.9390 0.055 Uiso 0.5 1 calc R U P B -1
H5SB H -0.1823 1.0379 1.0428 0.055 Uiso 0.5 1 calc R U P B -1
C6S C -0.1610(14) 1.1772(10) 1.0210(7) 0.053(3) Uani 0.5 1 d D U P B -1
H6SA H -0.2456 1.1837 1.0152 0.079 Uiso 0.5 1 calc R U P B -1
H6SB H -0.1317 1.2107 1.0827 0.079 Uiso 0.5 1 calc R U P B -1
H6SC H -0.1205 1.2085 0.9785 0.079 Uiso 0.5 1 calc R U P B -1
C7S C 0.037(3) 0.561(2) 0.829(2) 0.109(6) Uani 0.215(6) 1 d D U P C -1
H7SA H 0.0506 0.5395 0.7650 0.163 Uiso 0.215(6) 1 calc R U P C -1
H7SB H -0.0385 0.5910 0.8379 0.163 Uiso 0.215(6) 1 calc R U P C -1
H7SC H 0.1000 0.6100 0.8602 0.163 Uiso 0.215(6) 1 calc R U P C -1
C8S C 0.034(5) 0.473(2) 0.867(2) 0.116(5) Uani 0.215(6) 1 d D U P C -1
H8SA H 0.1099 0.4417 0.8588 0.139 Uiso 0.215(6) 1 calc R U P C -1
H8SB H -0.0292 0.4226 0.8363 0.139 Uiso 0.215(6) 1 calc R U P C -1
C9S C 0.012(4) 0.509(3) 0.9695(19) 0.119(5) Uani 0.215(6) 1 d D U P C -1
H9SA H -0.0727 0.5025 0.9797 0.143 Uiso 0.215(6) 1 calc R U P C -1
H9SB H 0.0417 0.5804 0.9936 0.143 Uiso 0.215(6) 1 calc R U P C -1
C10S C 0.083(3) 0.438(2) 1.0181(19) 0.124(5) Uani 0.215(6) 1 d D U P C -1
H10A H 0.0645 0.3658 0.9871 0.149 Uiso 0.215(6) 1 calc R U P C -1
H10B H 0.1684 0.4539 1.0195 0.149 Uiso 0.215(6) 1 calc R U P C -1
C11S C 0.037(4) 0.462(3) 1.1142(19) 0.127(5) Uani 0.215(6) 1 d D U P C -1
H11C H -0.0151 0.4051 1.1218 0.153 Uiso 0.215(6) 1 calc R U P C -1
H11D H 0.1038 0.4734 1.1590 0.153 Uiso 0.215(6) 1 calc R U P C -1
C12S C -0.028(5) 0.553(3) 1.130(3) 0.129(7) Uani 0.215(6) 1 d D U P C -1
H12C H -0.0568 0.5677 1.1911 0.194 Uiso 0.215(6) 1 calc R U P C -1
H12D H 0.0235 0.6098 1.1232 0.194 Uiso 0.215(6) 1 calc R U P C -1
H12E H -0.0952 0.5416 1.0861 0.194 Uiso 0.215(6) 1 calc R U P C -1
C7T C 0.071(3) 0.476(3) 0.811(2) 0.098(6) Uani 0.285(6) 1 d D U P C -2
H7TA H 0.0867 0.5206 0.7713 0.147 Uiso 0.285(6) 1 calc R U P C -2
H7TB H 0.1438 0.4503 0.8271 0.147 Uiso 0.285(6) 1 calc R U P C -2
H7TC H 0.0150 0.4201 0.7803 0.147 Uiso 0.285(6) 1 calc R U P C -2
C8T C 0.021(7) 0.532(3) 0.892(3) 0.113(5) Uani 0.285(6) 1 d D U P C -2
H8TA H -0.0531 0.5590 0.8764 0.136 Uiso 0.285(6) 1 calc R U P C -2
H8TB H 0.0762 0.5894 0.9234 0.136 Uiso 0.285(6) 1 calc R U P C -2
C9T C -0.004(3) 0.460(3) 0.953(2) 0.118(4) Uani 0.285(6) 1 d D U P C -2
H9TA H 0.0688 0.4297 0.9663 0.142 Uiso 0.285(6) 1 calc R U P C -2
H9TB H -0.0642 0.4059 0.9246 0.142 Uiso 0.285(6) 1 calc R U P C -2
C10T C -0.049(3) 0.531(3) 1.044(2) 0.123(5) Uani 0.285(6) 1 d D U P C -2
H10C H -0.0029 0.5967 1.0616 0.147 Uiso 0.285(6) 1 calc R U P C -2
H10D H -0.1333 0.5425 1.0364 0.147 Uiso 0.285(6) 1 calc R U P C -2
C11T C -0.031(8) 0.470(4) 1.115(3) 0.123(5) Uani 0.285(6) 1 d D U P C -2
H11E H -0.0866 0.4094 1.1017 0.148 Uiso 0.285(6) 1 calc R U P C -2
H11F H 0.0497 0.4492 1.1150 0.148 Uiso 0.285(6) 1 calc R U P C -2
C12T C -0.053(4) 0.535(4) 1.202(2) 0.125(7) Uani 0.285(6) 1 d D U P C -2
H12F H -0.0422 0.4987 1.2488 0.187 Uiso 0.285(6) 1 calc R U P C -2
H12G H 0.0023 0.5949 1.2149 0.187 Uiso 0.285(6) 1 calc R U P C -2
H12H H -0.1335 0.5553 1.2017 0.187 Uiso 0.285(6) 1 calc R U P C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N3 1.709(3) . ?
Cr1 N2 2.100(3) . ?
Cr1 N1 2.101(3) . ?
Cr1 O1 2.140(8) . ?
Cr1 O1A 2.153(11) . ?
F1 C31 1.344(4) . ?
F2 C32 1.339(4) . ?
F3 C33 1.329(4) . ?
F4 C34 1.344(4) . ?
F5 C35 1.348(4) . ?
N1 C1 1.355(4) . ?
N1 C4 1.389(4) . ?
N2 C9 1.359(4) . ?
N2 C6 1.392(4) . ?
N3 C36 1.380(4) . ?
C1 C2 1.429(4) . ?
C1 C10 1.513(4) . ?
C2 C3 1.362(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(4) . ?
C5 C6 1.397(4) . ?
C5 C30 1.495(4) . ?
C6 C7 1.432(4) . ?
C7 C8 1.364(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(4) . ?
C8 H8 0.9500 . ?
C9 C20 1.510(4) . ?
C10 C13 1.540(4) . ?
C10 C11 1.543(4) . ?
C10 C12 1.547(4) . ?
C11 C16 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C18 1.540(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.531(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.531(4) . ?
C14 C19 1.534(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.531(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.534(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.533(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.535(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.542(4) . ?
C20 C23 1.546(4) . ?
C20 C21 1.547(4) . ?
C21 C26 1.536(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C28 1.533(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.530(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.531(4) . ?
C24 C25 1.534(5) . ?
C24 H24 1.0000 . ?
C25 C26 1.528(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.537(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.530(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.539(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.382(5) . ?
C30 C35 1.394(4) . ?
C31 C32 1.381(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.370(6) . ?
C34 C35 1.363(5) . ?
C36 C37 1.408(5) . ?
C36 C41 1.422(5) . ?
C37 C38 1.389(5) . ?
C37 C43 1.506(5) . ?
C38 C39 1.391(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(6) . ?
C39 C44 1.507(5) . ?
C40 C41 1.388(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.505(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1 C45 1.438(9) . ?
O1 C48 1.482(12) . ?
C45 C46 1.525(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.526(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.506(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O1A C45A 1.442(12) . ?
O1A C48A 1.483(14) . ?
C45A C46A 1.528(14) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A C47A 1.531(16) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A C48A 1.511(13) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C1S C2S 1.459(14) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.521(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.666(13) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.528(10) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.487(12) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S C8S 1.463(17) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.557(17) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.61(2) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.544(17) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.464(17) . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C7T C8T 1.438(16) . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
C8T C9T 1.549(17) . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
C9T C10T 1.611(19) . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C10T C11T 1.549(17) . ?
C10T H10C 0.9900 . ?
C10T H10D 0.9900 . ?
C11T C12T 1.442(17) . ?
C11T H11E 0.9900 . ?
C11T H11F 0.9900 . ?
C12T H12F 0.9800 . ?
C12T H12G 0.9800 . ?
C12T H12H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cr1 N2 128.99(11) . . ?
N3 Cr1 N1 129.68(11) . . ?
N2 Cr1 N1 93.06(10) . . ?
N3 Cr1 O1 119.5(6) . . ?
N2 Cr1 O1 86.7(6) . . ?
N1 Cr1 O1 84.3(6) . . ?
N3 Cr1 O1A 111.1(8) . . ?
N2 Cr1 O1A 92.3(8) . . ?
N1 Cr1 O1A 90.1(8) . . ?
C1 N1 C4 106.2(2) . . ?
C1 N1 Cr1 130.7(2) . . ?
C4 N1 Cr1 119.30(18) . . ?
C9 N2 C6 106.3(2) . . ?
C9 N2 Cr1 132.5(2) . . ?
C6 N2 Cr1 120.66(19) . . ?
C36 N3 Cr1 173.0(2) . . ?
N1 C1 C2 110.1(3) . . ?
N1 C1 C10 124.6(3) . . ?
C2 C1 C10 125.3(3) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 106.7(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N1 C4 C5 125.2(3) . . ?
N1 C4 C3 109.7(3) . . ?
C5 C4 C3 125.0(3) . . ?
C6 C5 C4 129.5(3) . . ?
C6 C5 C30 114.9(3) . . ?
C4 C5 C30 115.6(3) . . ?
N2 C6 C5 126.0(3) . . ?
N2 C6 C7 109.4(3) . . ?
C5 C6 C7 124.6(3) . . ?
C8 C7 C6 106.4(3) . . ?
C8 C7 H7 126.8 . . ?
C6 C7 H7 126.8 . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C8 110.1(3) . . ?
N2 C9 C20 124.9(3) . . ?
C8 C9 C20 125.0(3) . . ?
C1 C10 C13 110.4(3) . . ?
C1 C10 C11 109.5(2) . . ?
C13 C10 C11 107.9(2) . . ?
C1 C10 C12 112.1(2) . . ?
C13 C10 C12 108.0(2) . . ?
C11 C10 C12 108.8(2) . . ?
C16 C11 C10 110.5(2) . . ?
C16 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C16 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C18 C12 C10 110.3(2) . . ?
C18 C12 H12A 109.6 . . ?
C10 C12 H12A 109.6 . . ?
C18 C12 H12B 109.6 . . ?
C10 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C10 111.1(3) . . ?
C14 C13 H13A 109.4 . . ?
C10 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C10 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 109.4(3) . . ?
C13 C14 C19 109.3(3) . . ?
C15 C14 C19 109.9(3) . . ?
C13 C14 H14 109.4 . . ?
C15 C14 H14 109.4 . . ?
C19 C14 H14 109.4 . . ?
C16 C15 C14 109.3(2) . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C11 C16 C15 109.7(3) . . ?
C11 C16 C17 110.0(2) . . ?
C15 C16 C17 109.2(3) . . ?
C11 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
C17 C16 H16 109.3 . . ?
C18 C17 C16 109.3(3) . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 C19 109.8(3) . . ?
C17 C18 C12 109.6(3) . . ?
C19 C18 C12 109.3(3) . . ?
C17 C18 H18 109.4 . . ?
C19 C18 H18 109.4 . . ?
C12 C18 H18 109.4 . . ?
C14 C19 C18 109.0(3) . . ?
C14 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C14 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C9 C20 C22 110.4(3) . . ?
C9 C20 C23 111.1(2) . . ?
C22 C20 C23 107.2(2) . . ?
C9 C20 C21 110.9(2) . . ?
C22 C20 C21 108.2(2) . . ?
C23 C20 C21 108.9(3) . . ?
C26 C21 C20 110.1(2) . . ?
C26 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C26 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C28 C22 C20 111.3(3) . . ?
C28 C22 H22A 109.4 . . ?
C20 C22 H22A 109.4 . . ?
C28 C22 H22B 109.4 . . ?
C20 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C20 110.9(3) . . ?
C24 C23 H23A 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C29 109.7(3) . . ?
C23 C24 C25 109.6(3) . . ?
C29 C24 C25 109.5(3) . . ?
C23 C24 H24 109.3 . . ?
C29 C24 H24 109.3 . . ?
C25 C24 H24 109.3 . . ?
C26 C25 C24 109.4(3) . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C21 109.9(3) . . ?
C25 C26 C27 109.6(3) . . ?
C21 C26 C27 109.5(3) . . ?
C25 C26 H26 109.3 . . ?
C21 C26 H26 109.3 . . ?
C27 C26 H26 109.3 . . ?
C28 C27 C26 109.3(3) . . ?
C28 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 C22 109.3(3) . . ?
C27 C28 C29 109.5(3) . . ?
C22 C28 C29 109.6(3) . . ?
C27 C28 H28 109.5 . . ?
C22 C28 H28 109.5 . . ?
C29 C28 H28 109.5 . . ?
C24 C29 C28 108.9(3) . . ?
C24 C29 H29A 109.9 . . ?
C28 C29 H29A 109.9 . . ?
C24 C29 H29B 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 C35 116.5(3) . . ?
C31 C30 C5 122.5(3) . . ?
C35 C30 C5 121.0(3) . . ?
F1 C31 C32 118.1(3) . . ?
F1 C31 C30 119.6(3) . . ?
C32 C31 C30 122.2(3) . . ?
F2 C32 C31 120.4(3) . . ?
F2 C32 C33 120.5(3) . . ?
C31 C32 C33 119.1(3) . . ?
F3 C33 C34 119.6(3) . . ?
F3 C33 C32 120.6(4) . . ?
C34 C33 C32 119.8(3) . . ?
F4 C34 C35 120.7(3) . . ?
F4 C34 C33 119.3(3) . . ?
C35 C34 C33 120.0(3) . . ?
F5 C35 C34 118.2(3) . . ?
F5 C35 C30 119.4(3) . . ?
C34 C35 C30 122.4(3) . . ?
N3 C36 C37 121.6(3) . . ?
N3 C36 C41 119.3(3) . . ?
C37 C36 C41 119.0(3) . . ?
C38 C37 C36 119.3(3) . . ?
C38 C37 C43 120.0(3) . . ?
C36 C37 C43 120.7(3) . . ?
C37 C38 C39 122.2(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C40 C39 C38 118.3(3) . . ?
C40 C39 C44 120.7(4) . . ?
C38 C39 C44 121.0(4) . . ?
C39 C40 C41 121.7(3) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C36 119.5(3) . . ?
C40 C41 C42 120.8(3) . . ?
C36 C41 C42 119.6(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 O1 C48 108.8(9) . . ?
C45 O1 Cr1 126.0(13) . . ?
C48 O1 Cr1 123.9(12) . . ?
O1 C45 C46 106.7(8) . . ?
O1 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
O1 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 101.9(10) . . ?
C45 C46 H46A 111.4 . . ?
C47 C46 H46A 111.4 . . ?
C45 C46 H46B 111.4 . . ?
C47 C46 H46B 111.4 . . ?
H46A C46 H46B 109.2 . . ?
C48 C47 C46 103.0(10) . . ?
C48 C47 H47A 111.2 . . ?
C46 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
O1 C48 C47 100.1(9) . . ?
O1 C48 H48A 111.8 . . ?
C47 C48 H48A 111.8 . . ?
O1 C48 H48B 111.8 . . ?
C47 C48 H48B 111.8 . . ?
H48A C48 H48B 109.5 . . ?
C45A O1A C48A 108.1(11) . . ?
C45A O1A Cr1 125.3(17) . . ?
C48A O1A Cr1 119.6(15) . . ?
O1A C45A C46A 107.1(11) . . ?
O1A C45A H45C 110.3 . . ?
C46A C45A H45C 110.3 . . ?
O1A C45A H45D 110.3 . . ?
C46A C45A H45D 110.3 . . ?
H45C C45A H45D 108.6 . . ?
C45A C46A C47A 101.0(14) . . ?
C45A C46A H46C 111.6 . . ?
C47A C46A H46C 111.6 . . ?
C45A C46A H46D 111.6 . . ?
C47A C46A H46D 111.6 . . ?
H46C C46A H46D 109.4 . . ?
C48A C47A C46A 101.3(13) . . ?
C48A C47A H47C 111.5 . . ?
C46A C47A H47C 111.5 . . ?
C48A C47A H47D 111.5 . . ?
C46A C47A H47D 111.5 . . ?
H47C C47A H47D 109.3 . . ?
O1A C48A C47A 102.0(11) . . ?
O1A C48A H48C 111.4 . . ?
C47A C48A H48C 111.4 . . ?
O1A C48A H48D 111.4 . . ?
C47A C48A H48D 111.4 . . ?
H48C C48A H48D 109.2 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S C3S 117.3(15) . . ?
C1S C2S H2SA 108.0 . . ?
C3S C2S H2SA 108.0 . . ?
C1S C2S H2SB 108.0 . . ?
C3S C2S H2SB 108.0 . . ?
H2SA C2S H2SB 107.2 . . ?
C2S C3S C4S 111.7(12) . . ?
C2S C3S H3SA 109.3 . . ?
C4S C3S H3SA 109.3 . . ?
C2S C3S H3SB 109.3 . . ?
C4S C3S H3SB 109.3 . . ?
H3SA C3S H3SB 107.9 . . ?
C5S C4S C3S 114.8(7) . . ?
C5S C4S H4SA 108.6 . . ?
C3S C4S H4SA 108.6 . . ?
C5S C4S H4SB 108.6 . . ?
C3S C4S H4SB 108.6 . . ?
H4SA C4S H4SB 107.6 . . ?
C6S C5S C4S 115.6(10) . . ?
C6S C5S H5SA 108.4 . . ?
C4S C5S H5SA 108.4 . . ?
C6S C5S H5SB 108.4 . . ?
C4S C5S H5SB 108.4 . . ?
H5SA C5S H5SB 107.4 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C7S C8S C9S 108.2(19) . . ?
C7S C8S H8SA 110.1 . . ?
C9S C8S H8SA 110.1 . . ?
C7S C8S H8SB 110.1 . . ?
C9S C8S H8SB 110.1 . . ?
H8SA C8S H8SB 108.4 . . ?
C8S C9S C10S 106(2) . . ?
C8S C9S H9SA 110.5 . . ?
C10S C9S H9SA 110.5 . . ?
C8S C9S H9SB 110.5 . . ?
C10S C9S H9SB 110.5 . . ?
H9SA C9S H9SB 108.7 . . ?
C11S C10S C9S 103.2(16) . . ?
C11S C10S H10A 111.1 . . ?
C9S C10S H10A 111.1 . . ?
C11S C10S H10B 111.1 . . ?
C9S C10S H10B 111.1 . . ?
H10A C10S H10B 109.1 . . ?
C12S C11S C10S 110.3(19) . . ?
C12S C11S H11C 109.6 . . ?
C10S C11S H11C 109.6 . . ?
C12S C11S H11D 109.6 . . ?
C10S C11S H11D 109.6 . . ?
H11C C11S H11D 108.1 . . ?
C11S C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
H12C C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
C8T C7T H7TA 109.5 . . ?
C8T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C8T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
C7T C8T C9T 108.2(18) . . ?
C7T C8T H8TA 110.1 . . ?
C9T C8T H8TA 110.1 . . ?
C7T C8T H8TB 110.1 . . ?
C9T C8T H8TB 110.1 . . ?
H8TA C8T H8TB 108.4 . . ?
C8T C9T C10T 104.5(16) . . ?
C8T C9T H9TA 110.8 . . ?
C10T C9T H9TA 110.8 . . ?
C8T C9T H9TB 110.8 . . ?
C10T C9T H9TB 110.8 . . ?
H9TA C9T H9TB 108.9 . . ?
C11T C10T C9T 103.8(16) . . ?
C11T C10T H10C 111.0 . . ?
C9T C10T H10C 111.0 . . ?
C11T C10T H10D 111.0 . . ?
C9T C10T H10D 111.0 . . ?
H10C C10T H10D 109.0 . . ?
C12T C11T C10T 107.5(19) . . ?
C12T C11T H11E 110.2 . . ?
C10T C11T H11E 110.2 . . ?
C12T C11T H11F 110.2 . . ?
C10T C11T H11F 110.2 . . ?
H11E C11T H11F 108.5 . . ?
C11T C12T H12F 109.5 . . ?
C11T C12T H12G 109.5 . . ?
H12F C12T H12G 109.5 . . ?
C11T C12T H12H 109.5 . . ?
H12F C12T H12H 109.5 . . ?
H12G C12T H12H 109.5 . . ?

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
C4 N1 C1 C2 1.8(3) . . . . ?
Cr1 N1 C1 C2 -155.4(2) . . . . ?
C4 N1 C1 C10 -175.7(3) . . . . ?
Cr1 N1 C1 C10 27.1(4) . . . . ?
N1 C1 C2 C3 -1.3(4) . . . . ?
C10 C1 C2 C3 176.2(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C1 N1 C4 C5 175.6(3) . . . . ?
Cr1 N1 C4 C5 -24.1(4) . . . . ?
C1 N1 C4 C3 -1.7(3) . . . . ?
Cr1 N1 C4 C3 158.6(2) . . . . ?
C2 C3 C4 N1 0.9(4) . . . . ?
C2 C3 C4 C5 -176.4(3) . . . . ?
N1 C4 C5 C6 4.1(5) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
N1 C4 C5 C30 -175.5(3) . . . . ?
C3 C4 C5 C30 1.4(4) . . . . ?
C9 N2 C6 C5 178.8(3) . . . . ?
Cr1 N2 C6 C5 5.8(4) . . . . ?
C9 N2 C6 C7 -0.9(3) . . . . ?
Cr1 N2 C6 C7 -173.85(19) . . . . ?
C4 C5 C6 N2 6.6(5) . . . . ?
C30 C5 C6 N2 -173.7(3) . . . . ?
C4 C5 C6 C7 -173.7(3) . . . . ?
C30 C5 C6 C7 5.9(4) . . . . ?
N2 C6 C7 C8 0.0(3) . . . . ?
C5 C6 C7 C8 -179.7(3) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C6 N2 C9 C8 1.4(3) . . . . ?
Cr1 N2 C9 C8 173.2(2) . . . . ?
C6 N2 C9 C20 -177.9(3) . . . . ?
Cr1 N2 C9 C20 -6.1(4) . . . . ?
C7 C8 C9 N2 -1.5(3) . . . . ?
C7 C8 C9 C20 177.9(3) . . . . ?
N1 C1 C10 C13 170.1(3) . . . . ?
C2 C1 C10 C13 -7.0(4) . . . . ?
N1 C1 C10 C11 51.5(4) . . . . ?
C2 C1 C10 C11 -125.7(3) . . . . ?
N1 C1 C10 C12 -69.4(4) . . . . ?
C2 C1 C10 C12 113.5(3) . . . . ?
C1 C10 C11 C16 178.9(2) . . . . ?
C13 C10 C11 C16 58.7(3) . . . . ?
C12 C10 C11 C16 -58.2(3) . . . . ?
C1 C10 C12 C18 179.5(3) . . . . ?
C13 C10 C12 C18 -58.7(3) . . . . ?
C11 C10 C12 C18 58.2(3) . . . . ?
C1 C10 C13 C14 -178.3(2) . . . . ?
C11 C10 C13 C14 -58.7(3) . . . . ?
C12 C10 C13 C14 58.8(3) . . . . ?
C10 C13 C14 C15 60.0(3) . . . . ?
C10 C13 C14 C19 -60.4(3) . . . . ?
C13 C14 C15 C16 -59.6(3) . . . . ?
C19 C14 C15 C16 60.4(3) . . . . ?
C10 C11 C16 C15 -60.4(3) . . . . ?
C10 C11 C16 C17 59.7(3) . . . . ?
C14 C15 C16 C11 60.1(3) . . . . ?
C14 C15 C16 C17 -60.5(3) . . . . ?
C11 C16 C17 C18 -60.0(3) . . . . ?
C15 C16 C17 C18 60.4(3) . . . . ?
C16 C17 C18 C19 -60.2(3) . . . . ?
C16 C17 C18 C12 59.8(3) . . . . ?
C10 C12 C18 C17 -59.7(3) . . . . ?
C10 C12 C18 C19 60.6(3) . . . . ?
C13 C14 C19 C18 60.3(3) . . . . ?
C15 C14 C19 C18 -59.7(3) . . . . ?
C17 C18 C19 C14 59.6(3) . . . . ?
C12 C18 C19 C14 -60.7(3) . . . . ?
N2 C9 C20 C22 175.8(3) . . . . ?
C8 C9 C20 C22 -3.5(4) . . . . ?
N2 C9 C20 C23 57.0(4) . . . . ?
C8 C9 C20 C23 -122.2(3) . . . . ?
N2 C9 C20 C21 -64.3(4) . . . . ?
C8 C9 C20 C21 116.4(3) . . . . ?
C9 C20 C21 C26 -179.8(3) . . . . ?
C22 C20 C21 C26 -58.6(3) . . . . ?
C23 C20 C21 C26 57.6(3) . . . . ?
C9 C20 C22 C28 -180.0(3) . . . . ?
C23 C20 C22 C28 -58.9(3) . . . . ?
C21 C20 C22 C28 58.5(3) . . . . ?
C9 C20 C23 C24 179.8(2) . . . . ?
C22 C20 C23 C24 59.1(3) . . . . ?
C21 C20 C23 C24 -57.7(3) . . . . ?
C20 C23 C24 C29 -61.1(3) . . . . ?
C20 C23 C24 C25 59.2(3) . . . . ?
C23 C24 C25 C26 -59.9(3) . . . . ?
C29 C24 C25 C26 60.5(3) . . . . ?
C24 C25 C26 C21 60.5(3) . . . . ?
C24 C25 C26 C27 -59.9(3) . . . . ?
C20 C21 C26 C25 -59.8(3) . . . . ?
C20 C21 C26 C27 60.6(3) . . . . ?
C25 C26 C27 C28 59.9(4) . . . . ?
C21 C26 C27 C28 -60.8(4) . . . . ?
C26 C27 C28 C22 59.8(4) . . . . ?
C26 C27 C28 C29 -60.2(4) . . . . ?
C20 C22 C28 C27 -59.7(3) . . . . ?
C20 C22 C28 C29 60.2(3) . . . . ?
C23 C24 C29 C28 59.9(4) . . . . ?
C25 C24 C29 C28 -60.5(4) . . . . ?
C27 C28 C29 C24 60.5(4) . . . . ?
C22 C28 C29 C24 -59.3(3) . . . . ?
C6 C5 C30 C31 -98.1(3) . . . . ?
C4 C5 C30 C31 81.6(4) . . . . ?
C6 C5 C30 C35 81.1(4) . . . . ?
C4 C5 C30 C35 -99.3(3) . . . . ?
C35 C30 C31 F1 -179.7(3) . . . . ?
C5 C30 C31 F1 -0.5(4) . . . . ?
C35 C30 C31 C32 -0.4(5) . . . . ?
C5 C30 C31 C32 178.8(3) . . . . ?
F1 C31 C32 F2 -0.3(5) . . . . ?
C30 C31 C32 F2 -179.7(3) . . . . ?
F1 C31 C32 C33 180.0(3) . . . . ?
C30 C31 C32 C33 0.6(5) . . . . ?
F2 C32 C33 F3 0.3(5) . . . . ?
C31 C32 C33 F3 -179.9(3) . . . . ?
F2 C32 C33 C34 179.8(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
F3 C33 C34 F4 -1.4(5) . . . . ?
C32 C33 C34 F4 179.0(3) . . . . ?
F3 C33 C34 C35 179.5(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
F4 C34 C35 F5 0.7(5) . . . . ?
C33 C34 C35 F5 179.8(3) . . . . ?
F4 C34 C35 C30 -178.8(3) . . . . ?
C33 C34 C35 C30 0.2(5) . . . . ?
C31 C30 C35 F5 -179.6(3) . . . . ?
C5 C30 C35 F5 1.2(4) . . . . ?
C31 C30 C35 C34 -0.1(5) . . . . ?
C5 C30 C35 C34 -179.3(3) . . . . ?
N3 C36 C37 C38 -178.9(3) . . . . ?
C41 C36 C37 C38 0.2(4) . . . . ?
N3 C36 C37 C43 1.1(5) . . . . ?
C41 C36 C37 C43 -179.8(3) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C43 C37 C38 C39 179.8(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C37 C38 C39 C44 179.9(3) . . . . ?
C38 C39 C40 C41 0.6(5) . . . . ?
C44 C39 C40 C41 -179.6(3) . . . . ?
C39 C40 C41 C36 -0.6(5) . . . . ?
C39 C40 C41 C42 178.6(3) . . . . ?
N3 C36 C41 C40 179.3(3) . . . . ?
C37 C36 C41 C40 0.2(4) . . . . ?
N3 C36 C41 C42 0.1(4) . . . . ?
C37 C36 C41 C42 -179.0(3) . . . . ?
C48 O1 C45 C46 12(3) . . . . ?
Cr1 O1 C45 C46 179.5(19) . . . . ?
O1 C45 C46 C47 16(3) . . . . ?
C45 C46 C47 C48 -37(2) . . . . ?
C45 O1 C48 C47 -35(2) . . . . ?
Cr1 O1 C48 C47 157.4(12) . . . . ?
C46 C47 C48 O1 43.7(19) . . . . ?
C48A O1A C45A C46A -3(4) . . . . ?
Cr1 O1A C45A C46A -153(2) . . . . ?
O1A C45A C46A C47A -24(4) . . . . ?
C45A C46A C47A C48A 41(3) . . . . ?
C45A O1A C48A C47A 30(3) . . . . ?
Cr1 O1A C48A C47A -178.2(16) . . . . ?
C46A C47A C48A O1A -44(2) . . . . ?
C1S C2S C3S C4S 172(2) . . . . ?
C2S C3S C4S C5S 178(2) . . . . ?
C3S C4S C5S C6S 176.3(10) . . . . ?
C7S C8S C9S C10S -147(4) . . . . ?
C8S C9S C10S C11S -169(4) . . . . ?
C9S C10S C11S C12S -13(5) . . . . ?
C7T C8T C9T C10T 176(4) . . . . ?
C8T C9T C10T C11T -161(7) . . . . ?
C9T C10T C11T C12T 171(5) . . . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.064


# start Validation Reply Form
_vrf_PLAT029_6                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.939 Why?
RESPONSE: This is because the hardware limit for the Cu data collection for triclinic crystal on fixed Chi goniometer diffratometer
;
_vrf_PLAT911_6                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.596 507 Report
RESPONSE: This is because the hardware limit for the Cu data collection for triclinic crystal on fixed Chi goniometer diffratometer
;
# end Validation Reply Form

#===END
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1967095'
loop_
_audit_author_name
_audit_author_address
'Yuyang Dong'
;Harvard Univerisity
United States of America
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H70 Cr F5 N4'
_chemical_formula_sum            'C59 H70 Cr F5 N4'
_chemical_formula_weight         982.19

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.3902(8)
_cell_length_b                   22.0785(8)
_cell_length_c                   29.9364(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10172.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      24.8

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             4168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.286
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61358
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         25.092
_diffrn_reflns_theta_full        25.092
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8950
_reflns_number_gt                5416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+25.3613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8950
_refine_ls_number_parameters     630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1586
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.46272(4) 0.73169(3) 0.36185(2) 0.01523(17) Uani 1 1 d . . . . .
F1 F 0.11469(14) 0.67746(10) 0.35770(8) 0.0295(6) Uani 1 1 d . . . . .
F2 F -0.01819(15) 0.60145(11) 0.34179(9) 0.0407(7) Uani 1 1 d . . . . .
F3 F 0.01329(16) 0.48839(11) 0.30974(9) 0.0426(7) Uani 1 1 d . . . . .
F4 F 0.17828(16) 0.45367(10) 0.29121(9) 0.0415(7) Uani 1 1 d . . . . .
F5 F 0.31075(15) 0.53084(10) 0.30490(9) 0.0340(6) Uani 1 1 d . . . . .
N1 N 0.38351(19) 0.68513(13) 0.40334(11) 0.0169(8) Uani 1 1 d . . . . .
N2 N 0.38995(19) 0.72406(13) 0.30595(11) 0.0153(7) Uani 1 1 d . . . . .
N3 N 0.4606(2) 0.80364(14) 0.38030(11) 0.0215(8) Uani 1 1 d . . . . .
N4 N 0.5483(2) 0.68729(14) 0.35040(11) 0.0200(8) Uani 1 1 d . . . . .
C1 C 0.3830(3) 0.67524(17) 0.44799(14) 0.0224(10) Uani 1 1 d . . . . .
C2 C 0.3143(3) 0.6355(2) 0.45916(16) 0.0357(12) Uani 1 1 d . . . . .
H2 H 0.2996 0.6221 0.4884 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2732(3) 0.61982(19) 0.42081(15) 0.0309(11) Uani 1 1 d . . . . .
H3 H 0.2251 0.5930 0.4182 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3150(2) 0.65080(16) 0.38537(14) 0.0186(9) Uani 1 1 d . . . . .
C5 C 0.2900(2) 0.64961(16) 0.34105(14) 0.0162(9) Uani 1 1 d . . . . .
C6 C 0.3217(2) 0.68169(16) 0.30461(13) 0.0168(9) Uani 1 1 d . . . . .
C7 C 0.2924(3) 0.67652(17) 0.26009(14) 0.0221(10) Uani 1 1 d . . . . .
H7 H 0.2467 0.6512 0.2498 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3416(3) 0.71446(17) 0.23465(14) 0.0245(10) Uani 1 1 d . . . . .
H8 H 0.3363 0.7205 0.2034 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4022(2) 0.74336(16) 0.26339(14) 0.0188(9) Uani 1 1 d . . . . .
C10 C 0.4426(3) 0.70419(17) 0.48222(14) 0.0205(9) Uani 1 1 d . . . . .
C11 C 0.4478(3) 0.66296(19) 0.52380(14) 0.0290(11) Uani 1 1 d . . . . .
H11A H 0.3886 0.6559 0.5356 0.035 Uiso 1 1 calc R U . . .
H11B H 0.4727 0.6233 0.5152 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4040(3) 0.76562(18) 0.49631(15) 0.0284(10) Uani 1 1 d . . . . .
H12A H 0.4018 0.7931 0.4702 0.034 Uiso 1 1 calc R U . . .
H12B H 0.3440 0.7598 0.5074 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5361(3) 0.71423(18) 0.46575(14) 0.0250(10) Uani 1 1 d . . . . .
H13A H 0.5353 0.7406 0.4390 0.030 Uiso 1 1 calc R U . . .
H13B H 0.5619 0.6749 0.4571 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5921(3) 0.74376(19) 0.50234(15) 0.0278(10) Uani 1 1 d . . . . .
H14 H 0.6522 0.7505 0.4906 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5963(3) 0.7025(2) 0.54286(15) 0.0320(11) Uani 1 1 d . . . . .
H15A H 0.6318 0.7216 0.5666 0.038 Uiso 1 1 calc R U . . .
H15B H 0.6236 0.6635 0.5346 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5039(3) 0.69160(19) 0.55997(15) 0.0312(11) Uani 1 1 d . . . . .
H16 H 0.5061 0.6640 0.5865 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4634(3) 0.7517(2) 0.57367(15) 0.0332(11) Uani 1 1 d . . . . .
H17A H 0.4983 0.7705 0.5977 0.040 Uiso 1 1 calc R U . . .
H17B H 0.4039 0.7448 0.5852 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4600(3) 0.79401(19) 0.53321(15) 0.0313(11) Uani 1 1 d . . . . .
H18 H 0.4341 0.8337 0.5423 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5525(3) 0.80445(18) 0.51544(15) 0.0295(11) Uani 1 1 d . . . . .
H19A H 0.5506 0.8316 0.4891 0.035 Uiso 1 1 calc R U . . .
H19B H 0.5885 0.8239 0.5388 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4723(3) 0.78636(16) 0.24703(13) 0.0191(9) Uani 1 1 d . . . . .
C21 C 0.4997(3) 0.83399(19) 0.28138(16) 0.0319(11) Uani 1 1 d . . . . .
H21A H 0.5203 0.8135 0.3088 0.038 Uiso 1 1 calc R U . . .
H21B H 0.4487 0.8591 0.2894 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4405(3) 0.82015(19) 0.20506(15) 0.0310(11) Uani 1 1 d . . . . .
H22A H 0.3886 0.8447 0.2126 0.037 Uiso 1 1 calc R U . . .
H22B H 0.4235 0.7904 0.1819 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5528(3) 0.74869(19) 0.23451(16) 0.0326(11) Uani 1 1 d . . . . .
H23A H 0.5365 0.7177 0.2121 0.039 Uiso 1 1 calc R U . . .
H23B H 0.5750 0.7276 0.2614 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6251(3) 0.7900(2) 0.21509(16) 0.0337(11) Uani 1 1 d . . . . .
H24 H 0.6768 0.7651 0.2066 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6497(3) 0.83535(18) 0.25068(16) 0.0300(11) Uani 1 1 d . . . . .
H25A H 0.6982 0.8608 0.2397 0.036 Uiso 1 1 calc R U . . .
H25B H 0.6700 0.8136 0.2776 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5732(3) 0.87560(18) 0.26292(15) 0.0290(11) Uani 1 1 d . . . . .
H26 H 0.5909 0.9060 0.2860 0.035 Uiso 1 1 calc R U . . .
C27 C 0.5376(3) 0.90717(18) 0.22196(17) 0.0375(12) Uani 1 1 d . . . . .
H27A H 0.4861 0.9315 0.2304 0.045 Uiso 1 1 calc R U . . .
H27B H 0.5821 0.9351 0.2098 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5125(3) 0.8618(2) 0.18665(15) 0.0316(11) Uani 1 1 d . . . . .
H28 H 0.4909 0.8835 0.1595 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5901(3) 0.82288(19) 0.17454(15) 0.0319(11) Uani 1 1 d . . . . .
H29A H 0.5727 0.7929 0.1516 0.038 Uiso 1 1 calc R U . . .
H29B H 0.6363 0.8487 0.1617 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2165(2) 0.60687(17) 0.33082(13) 0.0181(9) Uani 1 1 d . . . . .
C31 C 0.1317(3) 0.62264(17) 0.34008(14) 0.0213(10) Uani 1 1 d . . . . .
C32 C 0.0632(3) 0.5841(2) 0.33242(15) 0.0268(11) Uani 1 1 d . . . . .
C33 C 0.0796(3) 0.52701(19) 0.31641(15) 0.0278(11) Uani 1 1 d . . . . .
C34 C 0.1625(3) 0.50935(17) 0.30732(15) 0.0267(11) Uani 1 1 d . . . . .
C35 C 0.2299(2) 0.54917(17) 0.31439(14) 0.0206(10) Uani 1 1 d . . . . .
C36 C 0.4653(3) 0.86265(16) 0.39492(13) 0.0189(9) Uani 1 1 d . . . . .
C37 C 0.5457(3) 0.89167(17) 0.40333(14) 0.0239(10) Uani 1 1 d . . . . .
C38 C 0.5438(3) 0.95066(18) 0.41996(14) 0.0291(11) Uani 1 1 d . . . . .
H38 H 0.5971 0.9706 0.4261 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4669(3) 0.98106(17) 0.42772(15) 0.0293(11) Uani 1 1 d . . . . .
C40 C 0.3894(3) 0.95258(18) 0.41780(15) 0.0287(11) Uani 1 1 d . . . . .
H40 H 0.3365 0.9739 0.4224 0.034 Uiso 1 1 calc R U . . .
C41 C 0.3863(3) 0.89411(17) 0.40134(14) 0.0246(10) Uani 1 1 d . . . . .
C42 C 0.3022(3) 0.86356(19) 0.39082(16) 0.0317(11) Uani 1 1 d . . . . .
H42A H 0.3009 0.8526 0.3591 0.048 Uiso 1 1 calc R U . . .
H42B H 0.2540 0.8911 0.3974 0.048 Uiso 1 1 calc R U . . .
H42C H 0.2965 0.8269 0.4090 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6303(3) 0.8592(2) 0.39551(17) 0.0339(12) Uani 1 1 d . . . . .
H43A H 0.6340 0.8240 0.4154 0.051 Uiso 1 1 calc R U . . .
H43B H 0.6788 0.8867 0.4016 0.051 Uiso 1 1 calc R U . . .
H43C H 0.6333 0.8456 0.3644 0.051 Uiso 1 1 calc R U . . .
C44 C 0.4682(4) 1.04424(19) 0.44720(17) 0.0461(14) Uani 1 1 d . . . . .
H44A H 0.4086 1.0570 0.4540 0.069 Uiso 1 1 calc R U . . .
H44B H 0.4940 1.0723 0.4256 0.069 Uiso 1 1 calc R U . . .
H44C H 0.5028 1.0444 0.4747 0.069 Uiso 1 1 calc R U . . .
C45 C 0.6123(2) 0.64579(17) 0.33997(14) 0.0200(9) Uani 1 1 d . . . . .
C46 C 0.5897(3) 0.59458(17) 0.31415(14) 0.0232(10) Uani 1 1 d . . . . .
C47 C 0.6532(3) 0.55123(18) 0.30599(15) 0.0273(11) Uani 1 1 d . . . . .
H47 H 0.6384 0.5166 0.2887 0.033 Uiso 1 1 calc R U . . .
C48 C 0.7376(3) 0.55664(19) 0.32215(15) 0.0284(11) Uani 1 1 d . . . . .
C49 C 0.7585(3) 0.6076(2) 0.34627(14) 0.0284(11) Uani 1 1 d . . . . .
H49 H 0.8162 0.6119 0.3571 0.034 Uiso 1 1 calc R U . . .
C50 C 0.6988(3) 0.65314(18) 0.35550(14) 0.0234(10) Uani 1 1 d . . . . .
C51 C 0.7232(3) 0.7080(2) 0.38172(16) 0.0351(12) Uani 1 1 d . . . . .
H51A H 0.7141 0.7443 0.3634 0.053 Uiso 1 1 calc R U . . .
H51B H 0.7845 0.7054 0.3904 0.053 Uiso 1 1 calc R U . . .
H51C H 0.6871 0.7105 0.4086 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4991(3) 0.58738(18) 0.29667(16) 0.0276(11) Uani 1 1 d . . . . .
H52A H 0.4578 0.5896 0.3215 0.041 Uiso 1 1 calc R U . . .
H52B H 0.4937 0.5480 0.2818 0.041 Uiso 1 1 calc R U . . .
H52C H 0.4866 0.6198 0.2753 0.041 Uiso 1 1 calc R U . . .
C53 C 0.8044(3) 0.5084(2) 0.31197(19) 0.0458(14) Uani 1 1 d . . . . .
H53A H 0.8430 0.5226 0.2881 0.069 Uiso 1 1 calc R U . . .
H53B H 0.7749 0.4713 0.3023 0.069 Uiso 1 1 calc R U . . .
H53C H 0.8386 0.5000 0.3389 0.069 Uiso 1 1 calc R U . . .
C54 C 0.4053(4) 0.4796(3) 0.4047(2) 0.074(2) Uani 1 1 d . . . . .
H54A H 0.4138 0.4720 0.3727 0.112 Uiso 1 1 calc R U . . .
H54B H 0.3475 0.4970 0.4095 0.112 Uiso 1 1 calc R U . . .
H54C H 0.4101 0.4413 0.4211 0.112 Uiso 1 1 calc R U . . .
C55 C 0.4707(4) 0.5212(3) 0.4203(3) 0.084(2) Uani 1 1 d . . . . .
H55A H 0.4732 0.5551 0.3987 0.101 Uiso 1 1 calc R U . . .
H55B H 0.4496 0.5384 0.4489 0.101 Uiso 1 1 calc R U . . .
C56 C 0.5580(4) 0.5010(3) 0.4276(3) 0.084(2) Uani 1 1 d . . . . .
H56A H 0.5804 0.4865 0.3985 0.100 Uiso 1 1 calc R U . . .
H56B H 0.5550 0.4653 0.4475 0.100 Uiso 1 1 calc R U . . .
C57 C 0.6236(4) 0.5421(3) 0.4461(2) 0.0663(18) Uani 1 1 d . . . . .
H57A H 0.5987 0.5594 0.4738 0.080 Uiso 1 1 calc R U . . .
H57B H 0.6299 0.5760 0.4248 0.080 Uiso 1 1 calc R U . . .
C58 C 0.7117(5) 0.5213(4) 0.4572(3) 0.112(3) Uani 1 1 d . . . . .
H58A H 0.7382 0.5031 0.4302 0.134 Uiso 1 1 calc R U . . .
H58B H 0.7079 0.4893 0.4803 0.134 Uiso 1 1 calc R U . . .
C59 C 0.7719(4) 0.5730(3) 0.4745(2) 0.079(2) Uani 1 1 d . . . . .
H59A H 0.7801 0.6031 0.4509 0.119 Uiso 1 1 calc R U . . .
H59B H 0.8283 0.5560 0.4831 0.119 Uiso 1 1 calc R U . . .
H59C H 0.7450 0.5923 0.5006 0.119 Uiso 1 1 calc R U . . .


_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 N4 1.677(3) . ?
Cr1 N3 1.682(3) . ?
Cr1 N2 2.021(3) . ?
Cr1 N1 2.021(3) . ?
F1 C31 1.346(4) . ?
F2 C32 1.340(5) . ?
F3 C33 1.345(4) . ?
F4 C34 1.343(4) . ?
F5 C35 1.339(4) . ?
N1 C1 1.354(5) . ?
N1 C4 1.405(5) . ?
N2 C9 1.356(5) . ?
N2 C6 1.407(5) . ?
N3 C36 1.376(5) . ?
N4 C45 1.381(5) . ?
C1 C2 1.415(6) . ?
C1 C10 1.517(6) . ?
C2 C3 1.356(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C5 C6 1.389(5) . ?
C5 C30 1.506(5) . ?
C6 C7 1.412(6) . ?
C7 C8 1.361(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(5) . ?
C8 H8 0.9500 . ?
C9 C20 1.518(5) . ?
C10 C13 1.536(6) . ?
C10 C12 1.540(5) . ?
C10 C11 1.544(6) . ?
C11 C16 1.522(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C18 1.534(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.539(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.518(6) . ?
C14 C19 1.524(6) . ?
C14 H14 1.0000 . ?
C15 C16 1.530(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(6) . ?
C16 H16 1.0000 . ?
C17 C18 1.530(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.537(6) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(6) . ?
C20 C23 1.539(6) . ?
C20 C22 1.541(6) . ?
C21 C26 1.559(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C28 1.542(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.551(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.511(6) . ?
C24 C29 1.514(6) . ?
C24 H24 1.0000 . ?
C25 C26 1.520(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.513(6) . ?
C26 H26 1.0000 . ?
C27 C28 1.506(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.516(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.378(5) . ?
C30 C35 1.381(5) . ?
C31 C32 1.375(6) . ?
C32 C33 1.371(6) . ?
C33 C34 1.361(6) . ?
C34 C35 1.377(5) . ?
C36 C41 1.414(6) . ?
C36 C37 1.416(6) . ?
C37 C38 1.395(5) . ?
C37 C43 1.506(6) . ?
C38 C39 1.380(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(6) . ?
C39 C44 1.512(6) . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.493(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.413(6) . ?
C45 C50 1.420(6) . ?
C46 C47 1.390(5) . ?
C46 C52 1.497(6) . ?
C47 C48 1.391(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(6) . ?
C48 C53 1.511(6) . ?
C49 C50 1.389(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.492(6) . ?
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 . ?
C54 C55 1.442(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.433(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.466(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.470(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.559(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cr1 N3 129.37(16) . . ?
N4 Cr1 N2 102.55(14) . . ?
N3 Cr1 N2 109.86(14) . . ?
N4 Cr1 N1 107.58(14) . . ?
N3 Cr1 N1 105.48(15) . . ?
N2 Cr1 N1 97.60(13) . . ?
C1 N1 C4 106.7(3) . . ?
C1 N1 Cr1 133.8(3) . . ?
C4 N1 Cr1 119.4(3) . . ?
C9 N2 C6 106.6(3) . . ?
C9 N2 Cr1 132.4(3) . . ?
C6 N2 Cr1 119.5(2) . . ?
C36 N3 Cr1 175.8(3) . . ?
C45 N4 Cr1 173.7(3) . . ?
N1 C1 C2 109.7(4) . . ?
N1 C1 C10 126.6(3) . . ?
C2 C1 C10 123.6(4) . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 107.4(4) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 N1 125.9(4) . . ?
C5 C4 C3 125.7(4) . . ?
N1 C4 C3 108.3(4) . . ?
C4 C5 C6 130.3(4) . . ?
C4 C5 C30 114.6(3) . . ?
C6 C5 C30 115.1(3) . . ?
C5 C6 N2 125.4(4) . . ?
C5 C6 C7 126.0(3) . . ?
N2 C6 C7 108.6(3) . . ?
C8 C7 C6 107.5(4) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.6(4) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N2 C9 C8 109.6(3) . . ?
N2 C9 C20 126.8(3) . . ?
C8 C9 C20 123.5(4) . . ?
C1 C10 C13 114.2(3) . . ?
C1 C10 C12 108.8(3) . . ?
C13 C10 C12 108.8(3) . . ?
C1 C10 C11 109.1(3) . . ?
C13 C10 C11 107.2(3) . . ?
C12 C10 C11 108.6(3) . . ?
C16 C11 C10 111.0(3) . . ?
C16 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C16 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C18 C12 C10 109.9(3) . . ?
C18 C12 H12A 109.7 . . ?
C10 C12 H12A 109.7 . . ?
C18 C12 H12B 109.7 . . ?
C10 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C10 C13 C14 110.9(3) . . ?
C10 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C19 109.8(4) . . ?
C15 C14 C13 109.8(4) . . ?
C19 C14 C13 109.4(3) . . ?
C15 C14 H14 109.3 . . ?
C19 C14 H14 109.3 . . ?
C13 C14 H14 109.3 . . ?
C14 C15 C16 108.9(3) . . ?
C14 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C11 C16 C17 108.7(4) . . ?
C11 C16 C15 110.7(4) . . ?
C17 C16 C15 109.5(4) . . ?
C11 C16 H16 109.3 . . ?
C17 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
C16 C17 C18 109.4(4) . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C12 109.9(4) . . ?
C17 C18 C19 109.5(4) . . ?
C12 C18 C19 109.4(4) . . ?
C17 C18 H18 109.4 . . ?
C12 C18 H18 109.4 . . ?
C19 C18 H18 109.4 . . ?
C14 C19 C18 109.1(3) . . ?
C14 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C14 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C9 C20 C21 114.1(3) . . ?
C9 C20 C23 108.2(3) . . ?
C21 C20 C23 108.2(3) . . ?
C9 C20 C22 109.9(3) . . ?
C21 C20 C22 107.6(3) . . ?
C23 C20 C22 108.6(3) . . ?
C20 C21 C26 111.5(4) . . ?
C20 C21 H21A 109.3 . . ?
C26 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C26 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C20 C22 C28 110.6(3) . . ?
C20 C22 H22A 109.5 . . ?
C28 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C28 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C20 C23 C24 110.6(3) . . ?
C20 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C29 109.7(4) . . ?
C25 C24 C23 107.8(4) . . ?
C29 C24 C23 109.1(4) . . ?
C25 C24 H24 110.1 . . ?
C29 C24 H24 110.1 . . ?
C23 C24 H24 110.1 . . ?
C24 C25 C26 111.3(4) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 110.8(4) . . ?
C27 C26 C21 107.2(4) . . ?
C25 C26 C21 107.7(3) . . ?
C27 C26 H26 110.4 . . ?
C25 C26 H26 110.4 . . ?
C21 C26 H26 110.4 . . ?
C28 C27 C26 110.8(3) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 110.1(4) . . ?
C27 C28 C22 109.3(4) . . ?
C29 C28 C22 108.2(4) . . ?
C27 C28 H28 109.8 . . ?
C29 C28 H28 109.8 . . ?
C22 C28 H28 109.8 . . ?
C24 C29 C28 111.2(4) . . ?
C24 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C24 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C35 116.5(3) . . ?
C31 C30 C5 120.8(3) . . ?
C35 C30 C5 122.5(3) . . ?
F1 C31 C32 118.2(4) . . ?
F1 C31 C30 119.4(3) . . ?
C32 C31 C30 122.4(4) . . ?
F2 C32 C33 120.6(4) . . ?
F2 C32 C31 120.3(4) . . ?
C33 C32 C31 119.1(4) . . ?
F3 C33 C34 120.0(4) . . ?
F3 C33 C32 119.6(4) . . ?
C34 C33 C32 120.4(4) . . ?
F4 C34 C33 120.3(4) . . ?
F4 C34 C35 120.2(4) . . ?
C33 C34 C35 119.5(4) . . ?
F5 C35 C34 118.4(3) . . ?
F5 C35 C30 119.6(3) . . ?
C34 C35 C30 122.1(4) . . ?
N3 C36 C41 117.6(4) . . ?
N3 C36 C37 122.1(4) . . ?
C41 C36 C37 120.4(3) . . ?
C38 C37 C36 117.9(4) . . ?
C38 C37 C43 121.3(4) . . ?
C36 C37 C43 120.8(3) . . ?
C39 C38 C37 122.2(4) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C40 118.9(4) . . ?
C38 C39 C44 120.2(4) . . ?
C40 C39 C44 121.0(4) . . ?
C39 C40 C41 122.2(4) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C36 118.5(4) . . ?
C40 C41 C42 121.8(4) . . ?
C36 C41 C42 119.7(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 C46 118.6(3) . . ?
N4 C45 C50 121.3(4) . . ?
C46 C45 C50 120.1(4) . . ?
C47 C46 C45 118.3(4) . . ?
C47 C46 C52 121.3(4) . . ?
C45 C46 C52 120.4(3) . . ?
C46 C47 C48 122.4(4) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C49 C48 C47 118.1(4) . . ?
C49 C48 C53 121.6(4) . . ?
C47 C48 C53 120.3(4) . . ?
C48 C49 C50 122.8(4) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C49 C50 C45 118.2(4) . . ?
C49 C50 C51 121.8(4) . . ?
C45 C50 C51 120.1(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C54 120.3(6) . . ?
C56 C55 H55A 107.2 . . ?
C54 C55 H55A 107.2 . . ?
C56 C55 H55B 107.2 . . ?
C54 C55 H55B 107.2 . . ?
H55A C55 H55B 106.9 . . ?
C55 C56 C57 120.7(6) . . ?
C55 C56 H56A 107.2 . . ?
C57 C56 H56A 107.2 . . ?
C55 C56 H56B 107.2 . . ?
C57 C56 H56B 107.2 . . ?
H56A C56 H56B 106.8 . . ?
C56 C57 C58 121.8(6) . . ?
C56 C57 H57A 106.9 . . ?
C58 C57 H57A 106.9 . . ?
C56 C57 H57B 106.9 . . ?
C58 C57 H57B 106.9 . . ?
H57A C57 H57B 106.7 . . ?
C57 C58 C59 113.2(6) . . ?
C57 C58 H58A 108.9 . . ?
C59 C58 H58A 108.9 . . ?
C57 C58 H58B 108.9 . . ?
C59 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

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
C4 N1 C1 C2 -0.7(5) . . . . ?
Cr1 N1 C1 C2 -176.3(3) . . . . ?
C4 N1 C1 C10 -177.5(4) . . . . ?
Cr1 N1 C1 C10 6.9(6) . . . . ?
N1 C1 C2 C3 1.2(5) . . . . ?
C10 C1 C2 C3 178.1(4) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C1 N1 C4 C5 177.2(4) . . . . ?
Cr1 N1 C4 C5 -6.4(5) . . . . ?
C1 N1 C4 C3 0.0(4) . . . . ?
Cr1 N1 C4 C3 176.4(3) . . . . ?
C2 C3 C4 C5 -176.5(4) . . . . ?
C2 C3 C4 N1 0.7(5) . . . . ?
N1 C4 C5 C6 -2.5(7) . . . . ?
C3 C4 C5 C6 174.2(4) . . . . ?
N1 C4 C5 C30 177.8(3) . . . . ?
C3 C4 C5 C30 -5.5(6) . . . . ?
C4 C5 C6 N2 0.3(7) . . . . ?
C30 C5 C6 N2 180.0(3) . . . . ?
C4 C5 C6 C7 179.0(4) . . . . ?
C30 C5 C6 C7 -1.4(6) . . . . ?
C9 N2 C6 C5 178.1(4) . . . . ?
Cr1 N2 C6 C5 10.2(5) . . . . ?
C9 N2 C6 C7 -0.7(4) . . . . ?
Cr1 N2 C6 C7 -168.6(2) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
N2 C6 C7 C8 0.3(4) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C6 N2 C9 C8 0.9(4) . . . . ?
Cr1 N2 C9 C8 166.6(3) . . . . ?
C6 N2 C9 C20 -175.9(3) . . . . ?
Cr1 N2 C9 C20 -10.2(6) . . . . ?
C7 C8 C9 N2 -0.7(4) . . . . ?
C7 C8 C9 C20 176.2(3) . . . . ?
N1 C1 C10 C13 -36.4(6) . . . . ?
C2 C1 C10 C13 147.2(4) . . . . ?
N1 C1 C10 C12 85.3(5) . . . . ?
C2 C1 C10 C12 -91.0(5) . . . . ?
N1 C1 C10 C11 -156.4(4) . . . . ?
C2 C1 C10 C11 27.3(6) . . . . ?
C1 C10 C11 C16 -177.5(3) . . . . ?
C13 C10 C11 C16 58.4(4) . . . . ?
C12 C10 C11 C16 -59.0(4) . . . . ?
C1 C10 C12 C18 176.3(4) . . . . ?
C13 C10 C12 C18 -58.7(4) . . . . ?
C11 C10 C12 C18 57.7(4) . . . . ?
C1 C10 C13 C14 179.9(3) . . . . ?
C12 C10 C13 C14 58.1(4) . . . . ?
C11 C10 C13 C14 -59.1(4) . . . . ?
C10 C13 C14 C15 61.1(4) . . . . ?
C10 C13 C14 C19 -59.4(4) . . . . ?
C19 C14 C15 C16 61.2(4) . . . . ?
C13 C14 C15 C16 -59.0(5) . . . . ?
C10 C11 C16 C17 60.7(5) . . . . ?
C10 C11 C16 C15 -59.6(5) . . . . ?
C14 C15 C16 C11 58.9(5) . . . . ?
C14 C15 C16 C17 -61.0(5) . . . . ?
C11 C16 C17 C18 -60.8(5) . . . . ?
C15 C16 C17 C18 60.3(5) . . . . ?
C16 C17 C18 C12 60.8(5) . . . . ?
C16 C17 C18 C19 -59.4(4) . . . . ?
C10 C12 C18 C17 -59.4(5) . . . . ?
C10 C12 C18 C19 60.8(5) . . . . ?
C15 C14 C19 C18 -60.4(4) . . . . ?
C13 C14 C19 C18 60.0(4) . . . . ?
C17 C18 C19 C14 59.2(4) . . . . ?
C12 C18 C19 C14 -61.2(4) . . . . ?
N2 C9 C20 C21 -31.8(5) . . . . ?
C8 C9 C20 C21 151.9(4) . . . . ?
N2 C9 C20 C23 88.8(5) . . . . ?
C8 C9 C20 C23 -87.6(5) . . . . ?
N2 C9 C20 C22 -152.8(4) . . . . ?
C8 C9 C20 C22 30.9(5) . . . . ?
C9 C20 C21 C26 178.6(3) . . . . ?
C23 C20 C21 C26 58.1(4) . . . . ?
C22 C20 C21 C26 -59.1(4) . . . . ?
C9 C20 C22 C28 -177.3(3) . . . . ?
C21 C20 C22 C28 57.9(4) . . . . ?
C23 C20 C22 C28 -59.1(4) . . . . ?
C9 C20 C23 C24 177.0(4) . . . . ?
C21 C20 C23 C24 -58.9(5) . . . . ?
C22 C20 C23 C24 57.7(5) . . . . ?
C20 C23 C24 C25 60.8(5) . . . . ?
C20 C23 C24 C29 -58.2(5) . . . . ?
C29 C24 C25 C26 56.4(5) . . . . ?
C23 C24 C25 C26 -62.2(5) . . . . ?
C24 C25 C26 C27 -56.1(5) . . . . ?
C24 C25 C26 C21 60.8(5) . . . . ?
C20 C21 C26 C27 60.6(5) . . . . ?
C20 C21 C26 C25 -58.6(5) . . . . ?
C25 C26 C27 C28 56.3(5) . . . . ?
C21 C26 C27 C28 -60.9(5) . . . . ?
C26 C27 C28 C29 -57.2(5) . . . . ?
C26 C27 C28 C22 61.5(5) . . . . ?
C20 C22 C28 C27 -59.5(5) . . . . ?
C20 C22 C28 C29 60.3(5) . . . . ?
C25 C24 C29 C28 -57.7(5) . . . . ?
C23 C24 C29 C28 60.1(5) . . . . ?
C27 C28 C29 C24 58.4(5) . . . . ?
C22 C28 C29 C24 -61.0(5) . . . . ?
C4 C5 C30 C31 79.1(5) . . . . ?
C6 C5 C30 C31 -100.7(5) . . . . ?
C4 C5 C30 C35 -97.0(5) . . . . ?
C6 C5 C30 C35 83.2(5) . . . . ?
C35 C30 C31 F1 177.6(4) . . . . ?
C5 C30 C31 F1 1.3(6) . . . . ?
C35 C30 C31 C32 -1.7(6) . . . . ?
C5 C30 C31 C32 -178.0(4) . . . . ?
F1 C31 C32 F2 1.0(6) . . . . ?
C30 C31 C32 F2 -179.7(4) . . . . ?
F1 C31 C32 C33 -177.0(4) . . . . ?
C30 C31 C32 C33 2.2(7) . . . . ?
F2 C32 C33 F3 0.5(7) . . . . ?
C31 C32 C33 F3 178.5(4) . . . . ?
F2 C32 C33 C34 -179.4(4) . . . . ?
C31 C32 C33 C34 -1.4(7) . . . . ?
F3 C33 C34 F4 0.8(7) . . . . ?
C32 C33 C34 F4 -179.3(4) . . . . ?
F3 C33 C34 C35 -179.8(4) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
F4 C34 C35 F5 -0.1(6) . . . . ?
C33 C34 C35 F5 -179.5(4) . . . . ?
F4 C34 C35 C30 179.9(4) . . . . ?
C33 C34 C35 C30 0.4(7) . . . . ?
C31 C30 C35 F5 -179.7(4) . . . . ?
C5 C30 C35 F5 -3.4(6) . . . . ?
C31 C30 C35 C34 0.3(6) . . . . ?
C5 C30 C35 C34 176.6(4) . . . . ?
N3 C36 C37 C38 -177.2(4) . . . . ?
C41 C36 C37 C38 2.9(6) . . . . ?
N3 C36 C37 C43 1.4(6) . . . . ?
C41 C36 C37 C43 -178.4(4) . . . . ?
C36 C37 C38 C39 -0.8(6) . . . . ?
C43 C37 C38 C39 -179.4(4) . . . . ?
C37 C38 C39 C40 -1.4(7) . . . . ?
C37 C38 C39 C44 178.0(4) . . . . ?
C38 C39 C40 C41 1.5(7) . . . . ?
C44 C39 C40 C41 -177.8(4) . . . . ?
C39 C40 C41 C36 0.5(6) . . . . ?
C39 C40 C41 C42 179.8(4) . . . . ?
N3 C36 C41 C40 177.3(4) . . . . ?
C37 C36 C41 C40 -2.8(6) . . . . ?
N3 C36 C41 C42 -2.0(6) . . . . ?
C37 C36 C41 C42 177.9(4) . . . . ?
N4 C45 C46 C47 -176.3(4) . . . . ?
C50 C45 C46 C47 2.3(6) . . . . ?
N4 C45 C46 C52 3.0(6) . . . . ?
C50 C45 C46 C52 -178.4(4) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C52 C46 C47 C48 -179.5(4) . . . . ?
C46 C47 C48 C49 -1.4(7) . . . . ?
C46 C47 C48 C53 -179.5(4) . . . . ?
C47 C48 C49 C50 0.8(6) . . . . ?
C53 C48 C49 C50 178.9(4) . . . . ?
C48 C49 C50 C45 1.2(6) . . . . ?
C48 C49 C50 C51 -180.0(4) . . . . ?
N4 C45 C50 C49 175.8(4) . . . . ?
C46 C45 C50 C49 -2.8(6) . . . . ?
N4 C45 C50 C51 -3.1(6) . . . . ?
C46 C45 C50 C51 178.4(4) . . . . ?
C54 C55 C56 C57 -176.1(7) . . . . ?
C55 C56 C57 C58 175.1(7) . . . . ?
C56 C57 C58 C59 177.5(6) . . . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1967096'
loop_
_audit_author_name
_audit_author_address
'Yuyang Dong'
;Harvard Univerisity
United States of America
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H45 Cl Cr F5 N3'
_chemical_formula_sum            'C44 H45 Cl Cr F5 N3'
_chemical_formula_weight         798.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   18.229(3)
_cell_length_b                   20.427(3)
_cell_length_c                   10.3857(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.421(4)
_cell_angle_gamma                90
_cell_volume                     3728.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7233
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            maroon
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.441
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25545
_diffrn_reflns_av_unetI/netI     0.2177
_diffrn_reflns_av_R_equivalents  0.1596
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_full        25.074
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6591
_reflns_number_gt                3252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+13.9517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6591
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2209
_refine_ls_R_factor_gt           0.0965
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.22728(6) 0.59301(5) 0.24904(10) 0.0201(3) Uani 1 1 d . . . . .
Cl1 Cl 0.13098(9) 0.62314(8) 0.07308(16) 0.0310(4) Uani 1 1 d . . . . .
F1 F 0.4443(2) 0.79163(17) 0.4055(4) 0.0428(11) Uani 1 1 d . . . . .
F2 F 0.5716(2) 0.8357(2) 0.5806(5) 0.0673(14) Uani 1 1 d . . . . .
F3 F 0.6445(2) 0.7611(3) 0.7898(5) 0.0760(16) Uani 1 1 d . . . . .
F4 F 0.5912(2) 0.6383(3) 0.8204(4) 0.0772(16) Uani 1 1 d . . . . .
F5 F 0.4637(2) 0.5944(2) 0.6480(4) 0.0499(11) Uani 1 1 d . . . . .
N1 N 0.3295(3) 0.6084(2) 0.2122(5) 0.0190(12) Uani 1 1 d . . . . .
N2 N 0.2393(3) 0.6547(2) 0.4033(5) 0.0187(12) Uani 1 1 d . . . . .
N3 N 0.2226(3) 0.5186(2) 0.3058(5) 0.0253(13) Uani 1 1 d . . . . .
C1 C 0.3640(3) 0.5811(3) 0.1240(6) 0.0189(15) Uani 1 1 d . . . . .
C2 C 0.4432(3) 0.5898(3) 0.1674(6) 0.0262(16) Uani 1 1 d . . . . .
H2 H 0.4795 0.5749 0.1233 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4582(3) 0.6235(3) 0.2847(6) 0.0242(16) Uani 1 1 d . . . . .
H3 H 0.5069 0.6371 0.3367 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3881(3) 0.6346(3) 0.3149(6) 0.0204(15) Uani 1 1 d . . . . .
C5 C 0.3781(3) 0.6675(3) 0.4281(6) 0.0175(15) Uani 1 1 d . . . . .
C6 C 0.3125(3) 0.6792(3) 0.4676(6) 0.0194(15) Uani 1 1 d . . . . .
C7 C 0.3063(4) 0.7175(3) 0.5777(6) 0.0255(16) Uani 1 1 d . . . . .
H7 H 0.3470 0.7396 0.6383 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2331(3) 0.7174(3) 0.5822(6) 0.0242(16) Uani 1 1 d . . . . .
H8 H 0.2128 0.7395 0.6454 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1924(3) 0.6781(3) 0.4750(6) 0.0194(15) Uani 1 1 d . . . . .
C10 C 0.3224(3) 0.5476(3) -0.0064(6) 0.0197(15) Uani 1 1 d . . . . .
C11 C 0.2774(3) 0.6000(3) -0.1040(6) 0.0238(16) Uani 1 1 d . . . . .
H11A H 0.2406 0.6223 -0.0638 0.029 Uiso 1 1 calc R U . . .
H11B H 0.3128 0.6332 -0.1225 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2664(3) 0.4956(3) 0.0181(6) 0.0222(16) Uani 1 1 d . . . . .
H12A H 0.2947 0.4619 0.0804 0.027 Uiso 1 1 calc R U . . .
H12B H 0.2295 0.5164 0.0600 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3777(3) 0.5136(3) -0.0722(6) 0.0269(17) Uani 1 1 d . . . . .
H13A H 0.4071 0.4802 -0.0105 0.032 Uiso 1 1 calc R U . . .
H13B H 0.4141 0.5462 -0.0900 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3353(4) 0.4809(3) -0.2032(6) 0.0325(18) Uani 1 1 d . . . . .
H14 H 0.3728 0.4590 -0.2440 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2911(4) 0.5321(3) -0.2994(6) 0.0316(18) Uani 1 1 d . . . . .
H15A H 0.2633 0.5110 -0.3841 0.038 Uiso 1 1 calc R U . . .
H15B H 0.3266 0.5648 -0.3196 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2348(4) 0.5659(3) -0.2346(6) 0.0254(16) Uani 1 1 d . . . . .
H16 H 0.2056 0.5996 -0.2978 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1794(3) 0.5154(3) -0.2071(6) 0.0260(17) Uani 1 1 d . . . . .
H17A H 0.1510 0.4946 -0.2919 0.031 Uiso 1 1 calc R U . . .
H17B H 0.1423 0.5369 -0.1666 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2239(4) 0.4632(3) -0.1119(6) 0.0277(17) Uani 1 1 d . . . . .
H18 H 0.1878 0.4299 -0.0936 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2799(4) 0.4299(3) -0.1762(7) 0.0335(18) Uani 1 1 d . . . . .
H19A H 0.2521 0.4089 -0.2610 0.040 Uiso 1 1 calc R U . . .
H19B H 0.3083 0.3955 -0.1160 0.040 Uiso 1 1 calc R U . . .
C20 C 0.1074(3) 0.6657(3) 0.4452(6) 0.0219(16) Uani 1 1 d . . . . .
C21 C 0.0650(3) 0.7111(3) 0.3323(6) 0.0273(17) Uani 1 1 d . . . . .
H21A H 0.0819 0.7021 0.2509 0.033 Uiso 1 1 calc R U . . .
H21B H 0.0774 0.7572 0.3584 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0771(3) 0.6815(3) 0.5670(6) 0.0270(17) Uani 1 1 d . . . . .
H22A H 0.1036 0.6534 0.6429 0.032 Uiso 1 1 calc R U . . .
H22B H 0.0889 0.7277 0.5934 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0850(3) 0.5943(3) 0.4046(6) 0.0254(16) Uani 1 1 d . . . . .
H23A H 0.1016 0.5830 0.3240 0.030 Uiso 1 1 calc R U . . .
H23B H 0.1113 0.5645 0.4776 0.030 Uiso 1 1 calc R U . . .
C24 C -0.0010(3) 0.5844(3) 0.3759(7) 0.0349(19) Uani 1 1 d . . . . .
H24 H -0.0139 0.5379 0.3487 0.042 Uiso 1 1 calc R U . . .
C25 C -0.0403(4) 0.6299(3) 0.2623(7) 0.0391(19) Uani 1 1 d . . . . .
H25A H -0.0235 0.6194 0.1815 0.047 Uiso 1 1 calc R U . . .
H25B H -0.0961 0.6234 0.2409 0.047 Uiso 1 1 calc R U . . .
C26 C -0.0212(4) 0.7007(3) 0.3023(7) 0.0339(18) Uani 1 1 d . . . . .
H26 H -0.0477 0.7301 0.2274 0.041 Uiso 1 1 calc R U . . .
C27 C -0.0488(4) 0.7159(3) 0.4262(7) 0.040(2) Uani 1 1 d . . . . .
H27A H -0.0376 0.7621 0.4531 0.048 Uiso 1 1 calc R U . . .
H27B H -0.1045 0.7091 0.4061 0.048 Uiso 1 1 calc R U . . .
C28 C -0.0081(4) 0.6707(3) 0.5385(7) 0.0350(19) Uani 1 1 d . . . . .
H28 H -0.0247 0.6810 0.6205 0.042 Uiso 1 1 calc R U . . .
C29 C -0.0279(4) 0.6002(3) 0.4988(7) 0.0380(18) Uani 1 1 d . . . . .
H29A H -0.0837 0.5938 0.4790 0.046 Uiso 1 1 calc R U . . .
H29B H -0.0030 0.5706 0.5731 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4492(4) 0.6922(3) 0.5228(6) 0.0246(16) Uani 1 1 d . . . . .
C31 C 0.4795(4) 0.7527(3) 0.5082(7) 0.0305(17) Uani 1 1 d . . . . .
C32 C 0.5447(4) 0.7756(4) 0.5975(9) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.5811(4) 0.7375(5) 0.7034(8) 0.047(2) Uani 1 1 d . . . . .
C34 C 0.5542(4) 0.6766(4) 0.7195(7) 0.045(2) Uani 1 1 d . . . . .
C35 C 0.4888(4) 0.6552(4) 0.6297(7) 0.0349(18) Uani 1 1 d . . . . .
C36 C 0.2276(3) 0.4517(3) 0.3259(6) 0.0201(15) Uani 1 1 d . . . . .
C37 C 0.1634(4) 0.4120(3) 0.2700(6) 0.0262(16) Uani 1 1 d . . . . .
C38 C 0.1699(4) 0.3463(3) 0.2992(7) 0.0350(19) Uani 1 1 d . . . . .
H38 H 0.1274 0.3190 0.2619 0.042 Uiso 1 1 calc R U . . .
C39 C 0.2356(4) 0.3173(3) 0.3810(7) 0.0345(18) Uani 1 1 d . . . . .
C40 C 0.2983(4) 0.3575(3) 0.4292(7) 0.0344(18) Uani 1 1 d . . . . .
H40 H 0.3438 0.3388 0.4836 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2973(4) 0.4238(3) 0.4011(6) 0.0242(16) Uani 1 1 d . . . . .
C42 C 0.3667(3) 0.4665(3) 0.4417(6) 0.0282(17) Uani 1 1 d . . . . .
H42A H 0.3827 0.4790 0.3623 0.042 Uiso 1 1 calc R U . . .
H42B H 0.4078 0.4425 0.5035 0.042 Uiso 1 1 calc R U . . .
H42C H 0.3547 0.5060 0.4858 0.042 Uiso 1 1 calc R U . . .
C43 C 0.0910(4) 0.4410(3) 0.1838(7) 0.0378(19) Uani 1 1 d . . . . .
H43A H 0.0689 0.4707 0.2374 0.057 Uiso 1 1 calc R U . . .
H43B H 0.0548 0.4058 0.1478 0.057 Uiso 1 1 calc R U . . .
H43C H 0.1022 0.4654 0.1099 0.057 Uiso 1 1 calc R U . . .
C44 C 0.2381(4) 0.2453(3) 0.4143(8) 0.057(2) Uani 1 1 d . . . . .
H44A H 0.2910 0.2320 0.4544 0.086 Uiso 1 1 calc R U . . .
H44B H 0.2174 0.2200 0.3325 0.086 Uiso 1 1 calc R U . . .
H44C H 0.2078 0.2370 0.4776 0.086 Uiso 1 1 calc R U . . .


_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 N3 1.640(5) . ?
Cr1 N2 2.004(5) . ?
Cr1 N1 2.025(5) . ?
Cr1 Cl1 2.2570(19) . ?
F1 C31 1.348(7) . ?
F2 C32 1.351(8) . ?
F3 C33 1.350(8) . ?
F4 C34 1.338(8) . ?
F5 C35 1.354(8) . ?
N1 C1 1.361(7) . ?
N1 C4 1.399(7) . ?
N2 C9 1.362(7) . ?
N2 C6 1.415(7) . ?
N3 C36 1.382(7) . ?
C1 C2 1.405(8) . ?
C1 C10 1.527(8) . ?
C2 C3 1.363(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(8) . ?
C5 C6 1.384(8) . ?
C5 C30 1.491(8) . ?
C6 C7 1.414(8) . ?
C7 C8 1.347(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(8) . ?
C8 H8 0.9500 . ?
C9 C20 1.519(8) . ?
C10 C13 1.527(8) . ?
C10 C12 1.541(8) . ?
C10 C11 1.550(8) . ?
C11 C16 1.538(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C18 1.517(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(9) . ?
C14 C19 1.528(9) . ?
C14 H14 1.0000 . ?
C15 C16 1.533(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.524(8) . ?
C16 H16 1.0000 . ?
C17 C18 1.531(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.521(9) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.532(8) . ?
C20 C22 1.542(8) . ?
C20 C23 1.544(8) . ?
C21 C26 1.534(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C28 1.517(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.528(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.520(9) . ?
C24 C25 1.523(9) . ?
C24 H24 1.0000 . ?
C25 C26 1.519(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.533(9) . ?
C26 H26 1.0000 . ?
C27 C28 1.518(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.514(9) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.377(9) . ?
C30 C31 1.380(9) . ?
C31 C32 1.379(9) . ?
C32 C33 1.367(11) . ?
C33 C34 1.362(11) . ?
C34 C35 1.376(9) . ?
C36 C37 1.415(8) . ?
C36 C41 1.423(8) . ?
C37 C38 1.374(9) . ?
C37 C43 1.505(8) . ?
C38 C39 1.403(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(9) . ?
C39 C44 1.510(9) . ?
C40 C41 1.383(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.502(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cr1 N2 107.5(2) . . ?
N3 Cr1 N1 110.5(2) . . ?
N2 Cr1 N1 98.21(19) . . ?
N3 Cr1 Cl1 116.12(18) . . ?
N2 Cr1 Cl1 111.85(15) . . ?
N1 Cr1 Cl1 111.20(15) . . ?
C1 N1 C4 105.9(5) . . ?
C1 N1 Cr1 132.5(4) . . ?
C4 N1 Cr1 118.0(4) . . ?
C9 N2 C6 105.6(5) . . ?
C9 N2 Cr1 135.0(4) . . ?
C6 N2 Cr1 119.2(4) . . ?
C36 N3 Cr1 164.4(4) . . ?
N1 C1 C2 110.5(5) . . ?
N1 C1 C10 124.9(5) . . ?
C2 C1 C10 124.5(6) . . ?
C3 C2 C1 107.2(6) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.6(5) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 125.2(5) . . ?
N1 C4 C3 108.8(5) . . ?
C5 C4 C3 126.0(6) . . ?
C6 C5 C4 130.0(6) . . ?
C6 C5 C30 114.5(5) . . ?
C4 C5 C30 115.4(5) . . ?
C5 C6 C7 126.5(6) . . ?
C5 C6 N2 125.5(5) . . ?
C7 C6 N2 108.0(5) . . ?
C8 C7 C6 108.6(6) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 C9 107.0(6) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C8 110.8(5) . . ?
N2 C9 C20 125.8(5) . . ?
C8 C9 C20 123.3(6) . . ?
C1 C10 C13 111.7(5) . . ?
C1 C10 C12 110.9(5) . . ?
C13 C10 C12 107.8(5) . . ?
C1 C10 C11 108.8(5) . . ?
C13 C10 C11 108.6(5) . . ?
C12 C10 C11 109.0(5) . . ?
C16 C11 C10 108.6(5) . . ?
C16 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C16 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
C18 C12 C10 110.9(5) . . ?
C18 C12 H12A 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C18 C12 H12B 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C10 C13 C14 111.1(5) . . ?
C10 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C10 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C19 109.2(5) . . ?
C15 C14 C13 109.7(5) . . ?
C19 C14 C13 109.7(5) . . ?
C15 C14 H14 109.4 . . ?
C19 C14 H14 109.4 . . ?
C13 C14 H14 109.4 . . ?
C14 C15 C16 108.8(5) . . ?
C14 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C17 C16 C15 109.3(5) . . ?
C17 C16 C11 110.2(5) . . ?
C15 C16 C11 110.6(5) . . ?
C17 C16 H16 108.9 . . ?
C15 C16 H16 108.9 . . ?
C11 C16 H16 108.9 . . ?
C16 C17 C18 109.1(5) . . ?
C16 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C12 C18 C19 110.0(5) . . ?
C12 C18 C17 109.2(5) . . ?
C19 C18 C17 109.3(5) . . ?
C12 C18 H18 109.4 . . ?
C19 C18 H18 109.4 . . ?
C17 C18 H18 109.4 . . ?
C18 C19 C14 109.2(5) . . ?
C18 C19 H19A 109.8 . . ?
C14 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C14 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C9 C20 C21 109.5(5) . . ?
C9 C20 C22 111.5(5) . . ?
C21 C20 C22 106.6(5) . . ?
C9 C20 C23 113.2(5) . . ?
C21 C20 C23 108.7(5) . . ?
C22 C20 C23 107.1(5) . . ?
C20 C21 C26 110.6(5) . . ?
C20 C21 H21A 109.5 . . ?
C26 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C26 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C28 C22 C20 112.3(5) . . ?
C28 C22 H22A 109.1 . . ?
C20 C22 H22A 109.1 . . ?
C28 C22 H22B 109.1 . . ?
C20 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C20 111.2(5) . . ?
C24 C23 H23A 109.4 . . ?
C20 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C20 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C29 C24 C25 109.2(6) . . ?
C29 C24 C23 110.6(5) . . ?
C25 C24 C23 108.6(5) . . ?
C29 C24 H24 109.5 . . ?
C25 C24 H24 109.5 . . ?
C23 C24 H24 109.5 . . ?
C26 C25 C24 110.0(6) . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C27 108.6(6) . . ?
C25 C26 C21 109.6(5) . . ?
C27 C26 C21 110.4(5) . . ?
C25 C26 H26 109.4 . . ?
C27 C26 H26 109.4 . . ?
C21 C26 H26 109.4 . . ?
C28 C27 C26 108.6(5) . . ?
C28 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.3 . . ?
C29 C28 C22 110.5(5) . . ?
C29 C28 C27 109.7(6) . . ?
C22 C28 C27 109.1(6) . . ?
C29 C28 H28 109.2 . . ?
C22 C28 H28 109.2 . . ?
C27 C28 H28 109.2 . . ?
C28 C29 C24 108.8(6) . . ?
C28 C29 H29A 109.9 . . ?
C24 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
C24 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C35 C30 C31 116.2(6) . . ?
C35 C30 C5 121.6(6) . . ?
C31 C30 C5 122.2(6) . . ?
F1 C31 C32 118.5(7) . . ?
F1 C31 C30 119.7(6) . . ?
C32 C31 C30 121.8(7) . . ?
F2 C32 C33 120.5(7) . . ?
F2 C32 C31 119.8(8) . . ?
C33 C32 C31 119.7(7) . . ?
F3 C33 C34 121.1(9) . . ?
F3 C33 C32 118.6(8) . . ?
C34 C33 C32 120.3(7) . . ?
F4 C34 C33 120.5(7) . . ?
F4 C34 C35 120.7(8) . . ?
C33 C34 C35 118.8(8) . . ?
F5 C35 C34 117.4(7) . . ?
F5 C35 C30 119.5(6) . . ?
C34 C35 C30 123.1(7) . . ?
N3 C36 C37 119.4(6) . . ?
N3 C36 C41 119.5(5) . . ?
C37 C36 C41 121.1(6) . . ?
C38 C37 C36 117.1(6) . . ?
C38 C37 C43 121.7(6) . . ?
C36 C37 C43 121.2(6) . . ?
C37 C38 C39 123.8(6) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C40 C39 C38 117.2(6) . . ?
C40 C39 C44 121.5(6) . . ?
C38 C39 C44 121.3(6) . . ?
C41 C40 C39 122.6(6) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C40 C41 C36 117.9(6) . . ?
C40 C41 C42 123.1(6) . . ?
C36 C41 C42 118.9(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
N2 Cr1 N3 C36 -150.2(17) . . . . ?
N1 Cr1 N3 C36 -44.1(17) . . . . ?
Cl1 Cr1 N3 C36 83.7(17) . . . . ?
C4 N1 C1 C2 -0.5(6) . . . . ?
Cr1 N1 C1 C2 -158.3(4) . . . . ?
C4 N1 C1 C10 -178.7(5) . . . . ?
Cr1 N1 C1 C10 23.5(9) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
C10 C1 C2 C3 177.8(6) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C1 N1 C4 C5 -179.8(6) . . . . ?
Cr1 N1 C4 C5 -18.2(8) . . . . ?
C1 N1 C4 C3 1.2(6) . . . . ?
Cr1 N1 C4 C3 162.8(4) . . . . ?
C2 C3 C4 N1 -1.4(7) . . . . ?
C2 C3 C4 C5 179.6(6) . . . . ?
N1 C4 C5 C6 3.0(10) . . . . ?
C3 C4 C5 C6 -178.1(6) . . . . ?
N1 C4 C5 C30 -179.0(5) . . . . ?
C3 C4 C5 C30 -0.1(9) . . . . ?
C4 C5 C6 C7 -174.4(6) . . . . ?
C30 C5 C6 C7 7.6(9) . . . . ?
C4 C5 C6 N2 5.3(10) . . . . ?
C30 C5 C6 N2 -172.7(5) . . . . ?
C9 N2 C6 C5 -179.9(6) . . . . ?
Cr1 N2 C6 C5 4.3(8) . . . . ?
C9 N2 C6 C7 -0.2(6) . . . . ?
Cr1 N2 C6 C7 -176.0(4) . . . . ?
C5 C6 C7 C8 179.5(6) . . . . ?
N2 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C6 N2 C9 C8 0.6(6) . . . . ?
Cr1 N2 C9 C8 175.4(4) . . . . ?
C6 N2 C9 C20 179.6(5) . . . . ?
Cr1 N2 C9 C20 -5.6(9) . . . . ?
C7 C8 C9 N2 -0.8(7) . . . . ?
C7 C8 C9 C20 -179.8(5) . . . . ?
N1 C1 C10 C13 -171.8(5) . . . . ?
C2 C1 C10 C13 10.3(8) . . . . ?
N1 C1 C10 C12 -51.5(8) . . . . ?
C2 C1 C10 C12 130.6(6) . . . . ?
N1 C1 C10 C11 68.4(7) . . . . ?
C2 C1 C10 C11 -109.5(7) . . . . ?
C1 C10 C11 C16 -179.4(5) . . . . ?
C13 C10 C11 C16 58.9(6) . . . . ?
C12 C10 C11 C16 -58.3(6) . . . . ?
C1 C10 C12 C18 178.9(5) . . . . ?
C13 C10 C12 C18 -58.6(6) . . . . ?
C11 C10 C12 C18 59.1(6) . . . . ?
C1 C10 C13 C14 -179.5(5) . . . . ?
C12 C10 C13 C14 58.5(7) . . . . ?
C11 C10 C13 C14 -59.5(7) . . . . ?
C10 C13 C14 C15 60.1(7) . . . . ?
C10 C13 C14 C19 -59.8(7) . . . . ?
C19 C14 C15 C16 61.1(7) . . . . ?
C13 C14 C15 C16 -59.1(7) . . . . ?
C14 C15 C16 C17 -61.0(6) . . . . ?
C14 C15 C16 C11 60.6(6) . . . . ?
C10 C11 C16 C17 60.4(6) . . . . ?
C10 C11 C16 C15 -60.6(6) . . . . ?
C15 C16 C17 C18 60.4(7) . . . . ?
C11 C16 C17 C18 -61.4(6) . . . . ?
C10 C12 C18 C19 60.1(7) . . . . ?
C10 C12 C18 C17 -59.9(7) . . . . ?
C16 C17 C18 C12 60.2(7) . . . . ?
C16 C17 C18 C19 -60.2(6) . . . . ?
C12 C18 C19 C14 -59.4(7) . . . . ?
C17 C18 C19 C14 60.5(6) . . . . ?
C15 C14 C19 C18 -61.3(7) . . . . ?
C13 C14 C19 C18 59.0(7) . . . . ?
N2 C9 C20 C21 -79.5(7) . . . . ?
C8 C9 C20 C21 99.4(7) . . . . ?
N2 C9 C20 C22 162.9(5) . . . . ?
C8 C9 C20 C22 -18.3(8) . . . . ?
N2 C9 C20 C23 42.0(8) . . . . ?
C8 C9 C20 C23 -139.1(6) . . . . ?
C9 C20 C21 C26 -178.7(5) . . . . ?
C22 C20 C21 C26 -58.0(6) . . . . ?
C23 C20 C21 C26 57.1(7) . . . . ?
C9 C20 C22 C28 178.9(5) . . . . ?
C21 C20 C22 C28 59.4(7) . . . . ?
C23 C20 C22 C28 -56.7(7) . . . . ?
C9 C20 C23 C24 180.0(5) . . . . ?
C21 C20 C23 C24 -58.1(7) . . . . ?
C22 C20 C23 C24 56.6(6) . . . . ?
C20 C23 C24 C29 -60.0(7) . . . . ?
C20 C23 C24 C25 59.8(7) . . . . ?
C29 C24 C25 C26 60.1(7) . . . . ?
C23 C24 C25 C26 -60.6(7) . . . . ?
C24 C25 C26 C27 -60.1(7) . . . . ?
C24 C25 C26 C21 60.6(7) . . . . ?
C20 C21 C26 C25 -59.1(7) . . . . ?
C20 C21 C26 C27 60.5(7) . . . . ?
C25 C26 C27 C28 60.6(7) . . . . ?
C21 C26 C27 C28 -59.7(7) . . . . ?
C20 C22 C28 C29 59.3(7) . . . . ?
C20 C22 C28 C27 -61.3(7) . . . . ?
C26 C27 C28 C29 -61.9(7) . . . . ?
C26 C27 C28 C22 59.2(7) . . . . ?
C22 C28 C29 C24 -58.7(7) . . . . ?
C27 C28 C29 C24 61.6(7) . . . . ?
C25 C24 C29 C28 -60.0(7) . . . . ?
C23 C24 C29 C28 59.4(7) . . . . ?
C6 C5 C30 C35 86.0(8) . . . . ?
C4 C5 C30 C35 -92.3(7) . . . . ?
C6 C5 C30 C31 -94.4(7) . . . . ?
C4 C5 C30 C31 87.3(7) . . . . ?
C35 C30 C31 F1 179.6(6) . . . . ?
C5 C30 C31 F1 0.0(9) . . . . ?
C35 C30 C31 C32 -1.5(10) . . . . ?
C5 C30 C31 C32 179.0(6) . . . . ?
F1 C31 C32 F2 0.0(10) . . . . ?
C30 C31 C32 F2 -178.9(6) . . . . ?
F1 C31 C32 C33 179.3(6) . . . . ?
C30 C31 C32 C33 0.4(11) . . . . ?
F2 C32 C33 F3 -0.3(11) . . . . ?
C31 C32 C33 F3 -179.6(6) . . . . ?
F2 C32 C33 C34 -179.4(6) . . . . ?
C31 C32 C33 C34 1.3(11) . . . . ?
F3 C33 C34 F4 -1.4(11) . . . . ?
C32 C33 C34 F4 177.6(7) . . . . ?
F3 C33 C34 C35 179.1(6) . . . . ?
C32 C33 C34 C35 -1.9(11) . . . . ?
F4 C34 C35 F5 0.2(10) . . . . ?
C33 C34 C35 F5 179.7(6) . . . . ?
F4 C34 C35 C30 -178.8(7) . . . . ?
C33 C34 C35 C30 0.7(11) . . . . ?
C31 C30 C35 F5 -178.0(6) . . . . ?
C5 C30 C35 F5 1.5(10) . . . . ?
C31 C30 C35 C34 1.0(10) . . . . ?
C5 C30 C35 C34 -179.5(6) . . . . ?
Cr1 N3 C36 C37 -96.5(17) . . . . ?
Cr1 N3 C36 C41 82.8(18) . . . . ?
N3 C36 C37 C38 -176.4(6) . . . . ?
C41 C36 C37 C38 4.3(9) . . . . ?
N3 C36 C37 C43 2.9(9) . . . . ?
C41 C36 C37 C43 -176.4(6) . . . . ?
C36 C37 C38 C39 0.5(10) . . . . ?
C43 C37 C38 C39 -178.8(6) . . . . ?
C37 C38 C39 C40 -3.1(11) . . . . ?
C37 C38 C39 C44 177.3(6) . . . . ?
C38 C39 C40 C41 1.0(10) . . . . ?
C44 C39 C40 C41 -179.5(7) . . . . ?
C39 C40 C41 C36 3.5(10) . . . . ?
C39 C40 C41 C42 -174.1(6) . . . . ?
N3 C36 C41 C40 174.4(5) . . . . ?
C37 C36 C41 C40 -6.2(9) . . . . ?
N3 C36 C41 C42 -7.9(8) . . . . ?
C37 C36 C41 C42 171.5(5) . . . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1967097'
loop_
_audit_author_name
_audit_author_address
'Yuyang Dong'
;Harvard Univerisity
United States of America
;
_audit_update_record             
;
2019-11-20 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H53 Cr F8 N3 O4 S'
_chemical_formula_sum            'C49 H53 Cr F8 N3 O4 S'
_chemical_formula_weight         984.00

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.0256(12)
_cell_length_b                   17.8637(13)
_cell_length_c                   17.9461(12)
_cell_angle_alpha                90
_cell_angle_beta                 112.061(2)
_cell_angle_gamma                90
_cell_volume                     5058.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      23.7

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.341
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107586
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_full        25.146
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             17994
_reflns_number_gt                10460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.989

_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.
;
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. Residue electron density 
 caused by disordered solvent molecules are squeezed out using solvent mask. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+3.4091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3633 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.041(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17994
_refine_ls_number_parameters     1830
_refine_ls_number_restraints     3615
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1661
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.3461(4) 0.2789(3) 0.8713(4) 0.0505(12) Uani 0.556(6) 1 d D U P A 1
F1 F 0.5446(14) 0.5161(11) 0.8628(17) 0.061(3) Uani 0.556(6) 1 d D U P A 1
F2 F 0.7008(13) 0.5761(7) 0.8926(15) 0.058(3) Uani 0.556(6) 1 d D U P A 1
F3 F 0.8404(12) 0.4925(10) 0.9632(17) 0.065(4) Uani 0.556(6) 1 d D U P A 1
F4 F 0.8281(12) 0.3496(9) 1.0105(14) 0.063(3) Uani 0.556(6) 1 d D U P A 1
F5 F 0.6758(14) 0.2893(8) 0.9801(16) 0.056(3) Uani 0.556(6) 1 d D U P A 1
N3 N 0.2650(11) 0.3367(10) 0.8360(10) 0.055(3) Uani 0.556(6) 1 d D U P A 1
N1 N 0.4159(10) 0.3400(8) 0.9677(8) 0.047(4) Uani 0.556(6) 1 d D U P A 1
C1 C 0.4100(14) 0.3618(15) 1.0377(12) 0.057(6) Uani 0.556(6) 1 d D U P A 1
C2 C 0.4855(13) 0.3998(11) 1.0849(11) 0.047(5) Uani 0.556(6) 1 d D U P A 1
H2 H 0.4995 0.4174 1.1383 0.057 Uiso 0.556(6) 1 calc R U P A 1
C3 C 0.5340(12) 0.4067(10) 1.0408(12) 0.041(5) Uani 0.556(6) 1 d D U P A 1
H3 H 0.5867 0.4322 1.0568 0.049 Uiso 0.556(6) 1 calc R U P A 1
C4 C 0.4928(12) 0.3690(11) 0.9660(11) 0.040(5) Uani 0.556(6) 1 d D U P A 1
C5 C 0.5194(11) 0.3657(11) 0.9034(10) 0.043(5) Uani 0.556(6) 1 d D U P A 1
C6 C 0.4820(16) 0.337(2) 0.8240(12) 0.050(9) Uani 0.556(6) 1 d D U P A 1
C7 C 0.513(2) 0.348(3) 0.7623(17) 0.053(11) Uani 0.556(6) 1 d D U P A 1
H7 H 0.5674 0.3672 0.7686 0.064 Uiso 0.556(6) 1 calc R U P A 1
C8 C 0.452(8) 0.324(13) 0.692(4) 0.070(13) Uani 0.556(6) 1 d D U P A 1
H8 H 0.4560 0.3255 0.6405 0.084 Uiso 0.556(6) 1 calc R U P A 1
C9 C 0.3824(6) 0.2978(5) 0.7094(5) 0.064(2) Uani 0.556(6) 1 d D U P A 1
N2 N 0.4037(11) 0.3012(11) 0.7921(7) 0.046(4) Uani 0.556(6) 1 d D U P A 1
C10 C 0.3357(13) 0.3483(12) 1.0631(11) 0.066(5) Uani 0.556(6) 1 d D U P A 1
C11 C 0.283(2) 0.2761(18) 1.027(2) 0.078(7) Uani 0.556(6) 1 d D U P A 1
H11A H 0.2611 0.2788 0.9676 0.093 Uiso 0.556(6) 1 calc R U P A 1
H11B H 0.3200 0.2318 1.0441 0.093 Uiso 0.556(6) 1 calc R U P A 1
C12 C 0.2771(11) 0.4174(11) 1.0402(10) 0.066(4) Uani 0.556(6) 1 d D U P A 1
H12A H 0.3094 0.4626 1.0664 0.079 Uiso 0.556(6) 1 calc R U P A 1
H12B H 0.2555 0.4251 0.9813 0.079 Uiso 0.556(6) 1 calc R U P A 1
C13 C 0.3686(10) 0.3398(10) 1.1552(9) 0.053(4) Uani 0.556(6) 1 d D U P A 1
H13A H 0.4002 0.3855 1.1808 0.063 Uiso 0.556(6) 1 calc R U P A 1
H13B H 0.4080 0.2968 1.1719 0.063 Uiso 0.556(6) 1 calc R U P A 1
C14 C 0.2949(9) 0.3275(9) 1.1839(8) 0.050(4) Uani 0.556(6) 1 d D U P A 1
H14 H 0.3177 0.3212 1.2436 0.060 Uiso 0.556(6) 1 calc R U P A 1
C15 C 0.2463(17) 0.2572(11) 1.1436(11) 0.076(6) Uani 0.556(6) 1 d D U P A 1
H15A H 0.2854 0.2139 1.1569 0.091 Uiso 0.556(6) 1 calc R U P A 1
H15B H 0.2013 0.2469 1.1646 0.091 Uiso 0.556(6) 1 calc R U P A 1
C16 C 0.2071(17) 0.2663(14) 1.0539(11) 0.085(6) Uani 0.556(6) 1 d D U P A 1
H16 H 0.1738 0.2206 1.0286 0.102 Uiso 0.556(6) 1 calc R U P A 1
C17 C 0.1522(13) 0.3348(13) 1.0296(10) 0.082(6) Uani 0.556(6) 1 d D U P A 1
H17A H 0.1036 0.3294 1.0467 0.098 Uiso 0.556(6) 1 calc R U P A 1
H17B H 0.1296 0.3396 0.9703 0.098 Uiso 0.556(6) 1 calc R U P A 1
C18 C 0.2022(10) 0.4057(10) 1.0674(9) 0.065(4) Uani 0.556(6) 1 d D U P A 1
H18 H 0.1637 0.4501 1.0514 0.078 Uiso 0.556(6) 1 calc R U P A 1
C19 C 0.2371(12) 0.3973(9) 1.1600(8) 0.054(4) Uani 0.556(6) 1 d D U P A 1
H19A H 0.2699 0.4425 1.1855 0.065 Uiso 0.556(6) 1 calc R U P A 1
H19B H 0.1897 0.3917 1.1787 0.065 Uiso 0.556(6) 1 calc R U P A 1
C20 C 0.3078(11) 0.2596(12) 0.6476(10) 0.083(6) Uani 0.556(6) 1 d D U P A 1
C21 C 0.3167(12) 0.1738(12) 0.6520(11) 0.097(5) Uani 0.556(6) 1 d D U P A 1
H21A H 0.3204 0.1566 0.7057 0.116 Uiso 0.556(6) 1 calc R U P A 1
H21B H 0.3699 0.1594 0.6455 0.116 Uiso 0.556(6) 1 calc R U P A 1
C22 C 0.3024(12) 0.2828(14) 0.5634(9) 0.092(6) Uani 0.556(6) 1 d D U P A 1
H22A H 0.3560 0.2693 0.5571 0.111 Uiso 0.556(6) 1 calc R U P A 1
H22B H 0.2958 0.3378 0.5579 0.111 Uiso 0.556(6) 1 calc R U P A 1
C23 C 0.2252(10) 0.2800(15) 0.6551(10) 0.090(5) Uani 0.556(6) 1 d D U P A 1
H23A H 0.2182 0.3351 0.6513 0.108 Uiso 0.556(6) 1 calc R U P A 1
H23B H 0.2272 0.2645 0.7087 0.108 Uiso 0.556(6) 1 calc R U P A 1
C24 C 0.1475(13) 0.2427(15) 0.5893(11) 0.095(6) Uani 0.556(6) 1 d D U P A 1
H24 H 0.0937 0.2564 0.5962 0.114 Uiso 0.556(6) 1 calc R U P A 1
C25 C 0.1642(13) 0.1584(14) 0.6005(12) 0.093(6) Uani 0.556(6) 1 d D U P A 1
H25A H 0.1703 0.1444 0.6558 0.112 Uiso 0.556(6) 1 calc R U P A 1
H25B H 0.1147 0.1312 0.5626 0.112 Uiso 0.556(6) 1 calc R U P A 1
C26 C 0.2416(13) 0.1345(13) 0.5870(11) 0.099(6) Uani 0.556(6) 1 d D U P A 1
H26 H 0.2484 0.0789 0.5919 0.119 Uiso 0.556(6) 1 calc R U P A 1
C27 C 0.2380(15) 0.1604(13) 0.5059(12) 0.098(7) Uani 0.556(6) 1 d D U P A 1
H27A H 0.1901 0.1352 0.4635 0.117 Uiso 0.556(6) 1 calc R U P A 1
H27B H 0.2909 0.1454 0.4991 0.117 Uiso 0.556(6) 1 calc R U P A 1
C28 C 0.2270(13) 0.2444(13) 0.4957(12) 0.097(7) Uani 0.556(6) 1 d D U P A 1
H28 H 0.2249 0.2601 0.4415 0.116 Uiso 0.556(6) 1 calc R U P A 1
C29 C 0.1464(13) 0.2694(14) 0.5083(12) 0.096(7) Uani 0.556(6) 1 d D U P A 1
H29A H 0.1423 0.3247 0.5057 0.115 Uiso 0.556(6) 1 calc R U P A 1
H29B H 0.0960 0.2487 0.4647 0.115 Uiso 0.556(6) 1 calc R U P A 1
C30 C 0.6057(8) 0.3999(7) 0.9199(13) 0.042(3) Uani 0.556(6) 1 d DG U P A 1
C31 C 0.6786(10) 0.3578(6) 0.9574(12) 0.041(3) Uani 0.556(6) 1 d DG U P A 1
C32 C 0.7578(9) 0.3894(6) 0.9731(12) 0.050(3) Uani 0.556(6) 1 d DG U P A 1
C33 C 0.7641(9) 0.4632(6) 0.9513(14) 0.046(3) Uani 0.556(6) 1 d DG U P A 1
C34 C 0.6912(10) 0.5053(6) 0.9139(13) 0.050(3) Uani 0.556(6) 1 d DG U P A 1
C35 C 0.6120(9) 0.4737(7) 0.8981(12) 0.048(3) Uani 0.556(6) 1 d DG U P A 1
C36 C 0.2061(9) 0.3898(8) 0.7945(11) 0.066(3) Uani 0.556(6) 1 d G U P A 1
C37 C 0.1205(9) 0.3722(7) 0.7693(11) 0.073(4) Uani 0.556(6) 1 d DG U P A 1
C38 C 0.0597(8) 0.4247(9) 0.7274(14) 0.116(6) Uani 0.556(6) 1 d G U P A 1
H38 H 0.0012 0.4126 0.7101 0.140 Uiso 0.556(6) 1 calc R U P A 1
C39 C 0.0845(10) 0.4948(9) 0.7106(15) 0.119(6) Uani 0.556(6) 1 d DG U P A 1
C40 C 0.1701(11) 0.5124(9) 0.7358(15) 0.100(5) Uani 0.556(6) 1 d G U P A 1
H40 H 0.1870 0.5603 0.7243 0.121 Uiso 0.556(6) 1 calc R U P A 1
C41 C 0.2309(9) 0.4599(10) 0.7778(14) 0.071(4) Uani 0.556(6) 1 d DG U P A 1
C42 C 0.3234(12) 0.485(2) 0.8070(11) 0.066(5) Uani 0.556(6) 1 d D U P A 1
H42A H 0.3605 0.4441 0.8356 0.099 Uiso 0.556(6) 1 calc R U P A 1
H42B H 0.3373 0.5001 0.7607 0.099 Uiso 0.556(6) 1 calc R U P A 1
H42C H 0.3318 0.5281 0.8433 0.099 Uiso 0.556(6) 1 calc R U P A 1
C43 C 0.0906(12) 0.2957(10) 0.7856(15) 0.079(5) Uani 0.556(6) 1 d D U P A 1
H43A H 0.1398 0.2646 0.8155 0.119 Uiso 0.556(6) 1 calc R U P A 1
H43B H 0.0551 0.3019 0.8173 0.119 Uiso 0.556(6) 1 calc R U P A 1
H43C H 0.0576 0.2714 0.7344 0.119 Uiso 0.556(6) 1 calc R U P A 1
C44 C 0.020(2) 0.5546(16) 0.664(3) 0.178(10) Uani 0.556(6) 1 d D U P A 1
H44A H -0.0373 0.5352 0.6502 0.266 Uiso 0.556(6) 1 calc R U P A 1
H44B H 0.0278 0.5993 0.6980 0.266 Uiso 0.556(6) 1 calc R U P A 1
H44C H 0.0294 0.5677 0.6152 0.266 Uiso 0.556(6) 1 calc R U P A 1
O4 O 0.4487(12) 0.1999(10) 0.9195(11) 0.056(2) Uani 0.556(6) 1 d D U P A 1
C45 C 0.4927(15) 0.1572(13) 0.8772(11) 0.059(4) Uani 0.556(6) 1 d D U P A 1
H45A H 0.5199 0.1915 0.8508 0.070 Uiso 0.556(6) 1 calc R U P A 1
H45B H 0.4522 0.1248 0.8356 0.070 Uiso 0.556(6) 1 calc R U P A 1
C46 C 0.5567(15) 0.1117(13) 0.9381(10) 0.081(5) Uani 0.556(6) 1 d D U P A 1
H46A H 0.6145 0.1294 0.9463 0.097 Uiso 0.556(6) 1 calc R U P A 1
H46B H 0.5517 0.0585 0.9215 0.097 Uiso 0.556(6) 1 calc R U P A 1
C47 C 0.5399(17) 0.1205(12) 1.0123(12) 0.092(5) Uani 0.556(6) 1 d D U P A 1
H47A H 0.5940 0.1245 1.0592 0.110 Uiso 0.556(6) 1 calc R U P A 1
H47B H 0.5086 0.0764 1.0201 0.110 Uiso 0.556(6) 1 calc R U P A 1
C48 C 0.489(3) 0.189(2) 1.0052(13) 0.076(4) Uani 0.556(6) 1 d D U P A 1
H48A H 0.4462 0.1821 1.0299 0.091 Uiso 0.556(6) 1 calc R U P A 1
H48B H 0.5254 0.2324 1.0311 0.091 Uiso 0.556(6) 1 calc R U P A 1
S1 S 0.2867(5) 0.1024(4) 0.8696(6) 0.066(2) Uani 0.556(6) 1 d D U P A 1
O1 O 0.2775(9) 0.1821(7) 0.8406(11) 0.084(4) Uani 0.556(6) 1 d D U P A 1
O2 O 0.3105(13) 0.0557(10) 0.8172(11) 0.088(5) Uani 0.556(6) 1 d D U P A 1
O3 O 0.3300(10) 0.0886(9) 0.9526(8) 0.067(4) Uani 0.556(6) 1 d D U P A 1
C49 C 0.1751(12) 0.0811(11) 0.8472(10) 0.069(4) Uani 0.556(6) 1 d D U P A 1
F6 F 0.1697(9) 0.0079(8) 0.8664(9) 0.069(3) Uani 0.556(6) 1 d D U P A 1
F7 F 0.1452(11) 0.1195(10) 0.8942(12) 0.095(5) Uani 0.556(6) 1 d D U P A 1
F8 F 0.1277(9) 0.0876(9) 0.7712(8) 0.083(4) Uani 0.556(6) 1 d D U P A 1
Cr1A Cr 0.3238(6) 0.3003(5) 0.8578(6) 0.0505(12) Uani 0.444(6) 1 d D U P A 2
F1A F 0.5308(18) 0.5368(15) 0.859(2) 0.061(3) Uani 0.444(6) 1 d D U P A 2
F2A F 0.6828(18) 0.5985(9) 0.891(2) 0.058(3) Uani 0.444(6) 1 d D U P A 2
F3A F 0.8290(15) 0.5154(14) 0.974(2) 0.065(4) Uani 0.444(6) 1 d D U P A 2
F4A F 0.8145(16) 0.3731(12) 1.0134(19) 0.063(3) Uani 0.444(6) 1 d D U P A 2
F5A F 0.6575(19) 0.3095(10) 0.977(2) 0.056(3) Uani 0.444(6) 1 d D U P A 2
N3A N 0.2460(13) 0.3627(12) 0.8198(13) 0.055(3) Uani 0.444(6) 1 d D U P A 2
N1A N 0.3960(13) 0.3622(11) 0.9540(10) 0.047(4) Uani 0.444(6) 1 d D U P A 2
C1A C 0.3912(18) 0.380(2) 1.0259(16) 0.057(6) Uani 0.444(6) 1 d D U P A 2
C2A C 0.4647(17) 0.4212(16) 1.0744(14) 0.047(5) Uani 0.444(6) 1 d D U P A 2
H2A H 0.4762 0.4403 1.1268 0.057 Uiso 0.444(6) 1 calc R U P A 2
C3A C 0.5150(16) 0.4276(15) 1.0315(15) 0.041(5) Uani 0.444(6) 1 d D U P A 2
H3A H 0.5680 0.4528 1.0485 0.049 Uiso 0.444(6) 1 calc R U P A 2
C4A C 0.4756(16) 0.3904(16) 0.9572(14) 0.040(5) Uani 0.444(6) 1 d D U P A 2
C5A C 0.5042(14) 0.3872(16) 0.8952(13) 0.043(5) Uani 0.444(6) 1 d D U P A 2
C6A C 0.468(2) 0.358(3) 0.8170(14) 0.046(9) Uani 0.444(6) 1 d D U P A 2
C7A C 0.503(3) 0.366(4) 0.757(2) 0.053(11) Uani 0.444(6) 1 d D U P A 2
H7A H 0.5543 0.3904 0.7628 0.064 Uiso 0.444(6) 1 calc R U P A 2
C8A C 0.449(10) 0.330(17) 0.690(5) 0.070(13) Uani 0.444(6) 1 d D U P A 2
H8A H 0.4543 0.3282 0.6394 0.084 Uiso 0.444(6) 1 calc R U P A 2
C9A C 0.3824(6) 0.2978(5) 0.7094(5) 0.064(2) Uani 0.444(6) 1 d D U P A 2
N2A N 0.3886(14) 0.3229(15) 0.7839(10) 0.046(4) Uani 0.444(6) 1 d D U P A 2
C10A C 0.3173(18) 0.3598(16) 1.0504(16) 0.077(7) Uani 0.444(6) 1 d D U P A 2
C11A C 0.300(3) 0.2738(19) 1.038(3) 0.087(9) Uani 0.444(6) 1 d D U P A 2
H11C H 0.2836 0.2597 0.9812 0.104 Uiso 0.444(6) 1 calc R U P A 2
H11D H 0.3500 0.2445 1.0714 0.104 Uiso 0.444(6) 1 calc R U P A 2
C12A C 0.2400(16) 0.4065(15) 1.0001(17) 0.087(6) Uani 0.444(6) 1 d D U P A 2
H12C H 0.2264 0.3963 0.9424 0.105 Uiso 0.444(6) 1 calc R U P A 2
H12D H 0.2540 0.4603 1.0097 0.105 Uiso 0.444(6) 1 calc R U P A 2
C13A C 0.3391(19) 0.380(2) 1.1396(16) 0.106(8) Uani 0.444(6) 1 d D U P A 2
H13C H 0.3539 0.4338 1.1482 0.127 Uiso 0.444(6) 1 calc R U P A 2
H13D H 0.3889 0.3506 1.1738 0.127 Uiso 0.444(6) 1 calc R U P A 2
C14A C 0.2630(18) 0.3633(18) 1.1640(17) 0.103(8) Uani 0.444(6) 1 d D U P A 2
H14A H 0.2773 0.3773 1.2216 0.123 Uiso 0.444(6) 1 calc R U P A 2
C15A C 0.241(3) 0.2797(16) 1.1521(17) 0.102(9) Uani 0.444(6) 1 d D U P A 2
H15C H 0.2888 0.2495 1.1888 0.122 Uiso 0.444(6) 1 calc R U P A 2
H15D H 0.1901 0.2690 1.1641 0.122 Uiso 0.444(6) 1 calc R U P A 2
C16A C 0.225(2) 0.2604(16) 1.0662(18) 0.088(8) Uani 0.444(6) 1 d D U P A 2
H16A H 0.2108 0.2059 1.0588 0.106 Uiso 0.444(6) 1 calc R U P A 2
C17A C 0.1479(17) 0.3035(12) 1.0139(15) 0.080(7) Uani 0.444(6) 1 d D U P A 2
H17C H 0.0996 0.2900 1.0291 0.097 Uiso 0.444(6) 1 calc R U P A 2
H17D H 0.1333 0.2886 0.9571 0.097 Uiso 0.444(6) 1 calc R U P A 2
C18A C 0.1607(17) 0.3888(12) 1.0209(16) 0.089(6) Uani 0.444(6) 1 d D U P A 2
H18A H 0.1092 0.4169 0.9860 0.106 Uiso 0.444(6) 1 calc R U P A 2
C19A C 0.188(2) 0.4094(14) 1.1103(18) 0.107(7) Uani 0.444(6) 1 d D U P A 2
H19C H 0.2030 0.4632 1.1173 0.129 Uiso 0.444(6) 1 calc R U P A 2
H19D H 0.1394 0.4015 1.1272 0.129 Uiso 0.444(6) 1 calc R U P A 2
C20A C 0.3046(12) 0.2616(11) 0.6488(11) 0.057(5) Uani 0.444(6) 1 d D U P A 2
C21A C 0.3350(11) 0.2007(11) 0.6046(10) 0.056(4) Uani 0.444(6) 1 d D U P A 2
H21C H 0.3706 0.2239 0.5781 0.067 Uiso 0.444(6) 1 calc R U P A 2
H21D H 0.3699 0.1634 0.6438 0.067 Uiso 0.444(6) 1 calc R U P A 2
C22A C 0.2535(11) 0.3196(10) 0.5870(9) 0.054(4) Uani 0.444(6) 1 d D U P A 2
H22C H 0.2915 0.3455 0.5650 0.065 Uiso 0.444(6) 1 calc R U P A 2
H22D H 0.2308 0.3574 0.6139 0.065 Uiso 0.444(6) 1 calc R U P A 2
C23A C 0.2452(12) 0.2251(13) 0.6843(11) 0.063(5) Uani 0.444(6) 1 d D U P A 2
H23C H 0.2267 0.2629 0.7146 0.075 Uiso 0.444(6) 1 calc R U P A 2
H23D H 0.2758 0.1850 0.7222 0.075 Uiso 0.444(6) 1 calc R U P A 2
C24A C 0.1666(13) 0.1914(13) 0.6167(11) 0.062(5) Uani 0.444(6) 1 d D U P A 2
H24A H 0.1274 0.1697 0.6409 0.074 Uiso 0.444(6) 1 calc R U P A 2
C25A C 0.1976(13) 0.1284(10) 0.5747(11) 0.051(5) Uani 0.444(6) 1 d D U P A 2
H25C H 0.2260 0.0885 0.6139 0.062 Uiso 0.444(6) 1 calc R U P A 2
H25D H 0.1487 0.1060 0.5309 0.062 Uiso 0.444(6) 1 calc R U P A 2
C26A C 0.2585(12) 0.1616(11) 0.5411(12) 0.056(5) Uani 0.444(6) 1 d D U P A 2
H26A H 0.2793 0.1212 0.5145 0.067 Uiso 0.444(6) 1 calc R U P A 2
C27A C 0.2126(14) 0.2196(11) 0.4795(11) 0.052(5) Uani 0.444(6) 1 d D U P A 2
H27C H 0.1644 0.1959 0.4361 0.062 Uiso 0.444(6) 1 calc R U P A 2
H27D H 0.2515 0.2404 0.4554 0.062 Uiso 0.444(6) 1 calc R U P A 2
C28A C 0.1794(13) 0.2837(11) 0.5172(12) 0.059(5) Uani 0.444(6) 1 d D U P A 2
H28A H 0.1491 0.3220 0.4757 0.071 Uiso 0.444(6) 1 calc R U P A 2
C29A C 0.1191(13) 0.2486(12) 0.5531(13) 0.064(5) Uani 0.444(6) 1 d D U P A 2
H29C H 0.0957 0.2881 0.5775 0.077 Uiso 0.444(6) 1 calc R U P A 2
H29D H 0.0713 0.2239 0.5101 0.077 Uiso 0.444(6) 1 calc R U P A 2
C30A C 0.5923(11) 0.4214(9) 0.9155(17) 0.042(3) Uani 0.444(6) 1 d DG U P A 2
C31A C 0.6651(13) 0.3802(8) 0.9560(16) 0.041(3) Uani 0.444(6) 1 d DG U P A 2
C32A C 0.7444(11) 0.4128(9) 0.9749(16) 0.050(3) Uani 0.444(6) 1 d DG U P A 2
C33A C 0.7509(11) 0.4865(9) 0.9533(18) 0.046(3) Uani 0.444(6) 1 d DG U P A 2
C34A C 0.6780(13) 0.5278(8) 0.9128(17) 0.050(3) Uani 0.444(6) 1 d DG U P A 2
C35A C 0.5987(12) 0.4952(9) 0.8938(16) 0.048(3) Uani 0.444(6) 1 d DG U P A 2
C36A C 0.1912(12) 0.4151(11) 0.7791(15) 0.066(3) Uani 0.444(6) 1 d G U P A 2
C37A C 0.1042(12) 0.4059(9) 0.7559(15) 0.073(4) Uani 0.444(6) 1 d DG U P A 2
C38A C 0.0493(11) 0.4626(12) 0.7141(18) 0.116(6) Uani 0.444(6) 1 d G U P A 2
H38A H -0.0101 0.4563 0.6983 0.140 Uiso 0.444(6) 1 calc R U P A 2
C39A C 0.0815(14) 0.5284(11) 0.6956(19) 0.119(6) Uani 0.444(6) 1 d DG U P A 2
C40A C 0.1686(15) 0.5376(12) 0.7188(19) 0.100(5) Uani 0.444(6) 1 d G U P A 2
H40A H 0.1906 0.5826 0.7062 0.121 Uiso 0.444(6) 1 calc R U P A 2
C41A C 0.2234(11) 0.4810(13) 0.7606(19) 0.071(4) Uani 0.444(6) 1 d DG U P A 2
C42A C 0.3169(15) 0.490(3) 0.7764(15) 0.066(5) Uani 0.444(6) 1 d D U P A 2
H42D H 0.3479 0.4459 0.8061 0.099 Uiso 0.444(6) 1 calc R U P A 2
H42E H 0.3246 0.4935 0.7251 0.099 Uiso 0.444(6) 1 calc R U P A 2
H42F H 0.3387 0.5349 0.8082 0.099 Uiso 0.444(6) 1 calc R U P A 2
C43A C 0.0679(16) 0.3332(13) 0.7725(19) 0.079(5) Uani 0.444(6) 1 d D U P A 2
H43D H 0.1142 0.2992 0.8022 0.119 Uiso 0.444(6) 1 calc R U P A 2
H43E H 0.0335 0.3434 0.8046 0.119 Uiso 0.444(6) 1 calc R U P A 2
H43F H 0.0324 0.3099 0.7215 0.119 Uiso 0.444(6) 1 calc R U P A 2
C44A C 0.018(2) 0.588(2) 0.648(3) 0.178(10) Uani 0.444(6) 1 d D U P A 2
H44D H -0.0397 0.5706 0.6377 0.266 Uiso 0.444(6) 1 calc R U P A 2
H44E H 0.0286 0.6346 0.6789 0.266 Uiso 0.444(6) 1 calc R U P A 2
H44F H 0.0244 0.5969 0.5966 0.266 Uiso 0.444(6) 1 calc R U P A 2
O4A O 0.4313(15) 0.2197(13) 0.9106(14) 0.056(2) Uani 0.444(6) 1 d D U P A 2
C45A C 0.468(2) 0.1771(16) 0.8611(14) 0.059(4) Uani 0.444(6) 1 d D U P A 2
H45C H 0.5059 0.2094 0.8449 0.070 Uiso 0.444(6) 1 calc R U P A 2
H45D H 0.4223 0.1581 0.8120 0.070 Uiso 0.444(6) 1 calc R U P A 2
C46A C 0.5163(19) 0.1134(16) 0.9111(14) 0.081(5) Uani 0.444(6) 1 d D U P A 2
H46C H 0.5619 0.0966 0.8934 0.097 Uiso 0.444(6) 1 calc R U P A 2
H46D H 0.4786 0.0706 0.9089 0.097 Uiso 0.444(6) 1 calc R U P A 2
C47A C 0.5520(19) 0.1464(15) 0.9937(13) 0.092(5) Uani 0.444(6) 1 d D U P A 2
H47C H 0.6049 0.1744 1.0024 0.110 Uiso 0.444(6) 1 calc R U P A 2
H47D H 0.5635 0.1072 1.0354 0.110 Uiso 0.444(6) 1 calc R U P A 2
C48A C 0.481(3) 0.199(3) 0.9937(15) 0.076(4) Uani 0.444(6) 1 d D U P A 2
H48C H 0.4447 0.1729 1.0176 0.091 Uiso 0.444(6) 1 calc R U P A 2
H48D H 0.5055 0.2437 1.0261 0.091 Uiso 0.444(6) 1 calc R U P A 2
S1A S 0.2557(9) 0.1260(7) 0.8635(7) 0.088(3) Uani 0.444(6) 1 d D U P A 2
O1A O 0.2499(14) 0.2081(9) 0.8522(13) 0.091(6) Uani 0.444(6) 1 d D U P A 2
O2A O 0.280(2) 0.0836(14) 0.8083(15) 0.104(8) Uani 0.444(6) 1 d D U P A 2
O3A O 0.2946(16) 0.1109(13) 0.9469(11) 0.087(7) Uani 0.444(6) 1 d D U P A 2
C49A C 0.1427(18) 0.1058(16) 0.8410(19) 0.103(7) Uani 0.444(6) 1 d D U P A 2
F6A F 0.1337(16) 0.0320(12) 0.8560(17) 0.118(8) Uani 0.444(6) 1 d D U P A 2
F7A F 0.1148(18) 0.1439(15) 0.8890(16) 0.121(8) Uani 0.444(6) 1 d D U P A 2
F8A F 0.0970(16) 0.1201(14) 0.7675(14) 0.116(7) Uani 0.444(6) 1 d D U P A 2
Cr2 Cr 0.3551(11) 0.7494(8) 0.5258(11) 0.0495(15) Uani 0.413(7) 1 d D U P B 1
F11 F 0.5475(14) 0.5097(11) 0.6774(17) 0.055(3) Uani 0.413(7) 1 d D U P B 1
F12 F 0.7026(15) 0.4439(9) 0.7576(16) 0.056(2) Uani 0.413(7) 1 d D U P B 1
F13 F 0.8452(12) 0.5218(11) 0.781(2) 0.055(3) Uani 0.413(7) 1 d D U P B 1
F14 F 0.8378(14) 0.6655(11) 0.7320(19) 0.057(2) Uani 0.413(7) 1 d D U P B 1
F15 F 0.6872(17) 0.7328(8) 0.6556(17) 0.052(2) Uani 0.413(7) 1 d D U P B 1
N13 N 0.2671(17) 0.6970(13) 0.494(2) 0.047(3) Uani 0.413(7) 1 d D U P B 1
N11 N 0.423(2) 0.682(3) 0.4810(15) 0.049(4) Uani 0.413(7) 1 d D U P B 1
C51 C 0.419(3) 0.657(5) 0.4076(16) 0.055(4) Uani 0.413(7) 1 d D U P B 1
C52 C 0.498(2) 0.6233(17) 0.4164(16) 0.043(5) Uani 0.413(7) 1 d D U P B 1
H52 H 0.5144 0.6082 0.3738 0.052 Uiso 0.413(7) 1 calc R U P B 1
C53 C 0.544(2) 0.6158(17) 0.4964(16) 0.043(5) Uani 0.413(7) 1 d D U P B 1
H53 H 0.5968 0.5901 0.5203 0.051 Uiso 0.413(7) 1 calc R U P B 1
C54 C 0.499(2) 0.654(3) 0.5366(13) 0.045(6) Uani 0.413(7) 1 d D U P B 1
C55 C 0.5288(13) 0.6590(12) 0.6209(12) 0.038(3) Uani 0.413(7) 1 d D U P B 1
C56 C 0.4919(15) 0.6934(13) 0.6715(13) 0.034(4) Uani 0.413(7) 1 d D U P B 1
C57 C 0.5266(15) 0.6873(13) 0.7557(13) 0.041(4) Uani 0.413(7) 1 d D U P B 1
H57 H 0.5792 0.6648 0.7873 0.049 Uiso 0.413(7) 1 calc R U P B 1
C58 C 0.4697(15) 0.7201(13) 0.7836(14) 0.048(4) Uani 0.413(7) 1 d D U P B 1
H58 H 0.4785 0.7307 0.8380 0.057 Uiso 0.413(7) 1 calc R U P B 1
C59 C 0.394(3) 0.735(4) 0.7139(17) 0.066(6) Uani 0.413(7) 1 d D U P B 1
N12 N 0.410(2) 0.723(3) 0.6463(13) 0.051(5) Uani 0.413(7) 1 d D U P B 1
C60 C 0.351(2) 0.670(2) 0.3270(19) 0.051(6) Uani 0.413(7) 1 d D U P B 1
C61 C 0.390(2) 0.675(3) 0.2613(19) 0.048(6) Uani 0.413(7) 1 d D U P B 1
H61A H 0.4310 0.7167 0.2738 0.057 Uiso 0.413(7) 1 calc R U P B 1
H61B H 0.4203 0.6279 0.2603 0.057 Uiso 0.413(7) 1 calc R U P B 1
C62 C 0.307(4) 0.748(3) 0.320(3) 0.055(8) Uani 0.413(7) 1 d D U P B 1
H62A H 0.2883 0.7548 0.3656 0.066 Uiso 0.413(7) 1 calc R U P B 1
H62B H 0.3485 0.7880 0.3232 0.066 Uiso 0.413(7) 1 calc R U P B 1
C63 C 0.2886(18) 0.602(2) 0.3064(16) 0.047(6) Uani 0.413(7) 1 d D U P B 1
H63A H 0.3191 0.5557 0.3033 0.057 Uiso 0.413(7) 1 calc R U P B 1
H63B H 0.2656 0.5954 0.3492 0.057 Uiso 0.413(7) 1 calc R U P B 1
C64 C 0.2159(16) 0.6162(16) 0.2257(15) 0.043(6) Uani 0.413(7) 1 d D U P B 1
H64 H 0.1745 0.5738 0.2127 0.052 Uiso 0.413(7) 1 calc R U P B 1
C65 C 0.170(2) 0.6909(19) 0.226(2) 0.059(7) Uani 0.413(7) 1 d D U P B 1
H65A H 0.1227 0.6977 0.1739 0.070 Uiso 0.413(7) 1 calc R U P B 1
H65B H 0.1467 0.6896 0.2689 0.070 Uiso 0.413(7) 1 calc R U P B 1
C66 C 0.231(3) 0.755(2) 0.241(3) 0.061(8) Uani 0.413(7) 1 d D U P B 1
H66 H 0.1999 0.8029 0.2410 0.073 Uiso 0.413(7) 1 calc R U P B 1
C67 C 0.271(3) 0.7607(18) 0.179(3) 0.065(8) Uani 0.413(7) 1 d D U P B 1
H67A H 0.3114 0.8033 0.1920 0.078 Uiso 0.413(7) 1 calc R U P B 1
H67B H 0.2271 0.7695 0.1249 0.078 Uiso 0.413(7) 1 calc R U P B 1
C68 C 0.3182(17) 0.6879(17) 0.1789(19) 0.051(6) Uani 0.413(7) 1 d D U P B 1
H68 H 0.3427 0.6903 0.1364 0.061 Uiso 0.413(7) 1 calc R U P B 1
C69 C 0.2540(17) 0.6232(17) 0.1602(15) 0.049(6) Uani 0.413(7) 1 d D U P B 1
H69A H 0.2826 0.5757 0.1569 0.059 Uiso 0.413(7) 1 calc R U P B 1
H69B H 0.2079 0.6320 0.1074 0.059 Uiso 0.413(7) 1 calc R U P B 1
C70 C 0.3120(17) 0.7693(15) 0.7126(16) 0.081(7) Uani 0.413(7) 1 d D U P B 1
C71 C 0.3398(17) 0.8322(19) 0.775(2) 0.114(8) Uani 0.413(7) 1 d D U P B 1
H71A H 0.3734 0.8696 0.7591 0.137 Uiso 0.413(7) 1 calc R U P B 1
H71B H 0.3763 0.8113 0.8280 0.137 Uiso 0.413(7) 1 calc R U P B 1
C72 C 0.2643(18) 0.7115(16) 0.743(2) 0.105(7) Uani 0.413(7) 1 d D U P B 1
H72A H 0.3034 0.6903 0.7942 0.126 Uiso 0.413(7) 1 calc R U P B 1
H72B H 0.2451 0.6702 0.7032 0.126 Uiso 0.413(7) 1 calc R U P B 1
C73 C 0.2489(14) 0.8008(17) 0.6339(14) 0.084(6) Uani 0.413(7) 1 d D U P B 1
H73A H 0.2305 0.7601 0.5936 0.101 Uiso 0.413(7) 1 calc R U P B 1
H73B H 0.2777 0.8393 0.6135 0.101 Uiso 0.413(7) 1 calc R U P B 1
C74 C 0.1696(17) 0.8361(15) 0.6428(16) 0.083(7) Uani 0.413(7) 1 d D U P B 1
H74 H 0.1292 0.8550 0.5898 0.100 Uiso 0.413(7) 1 calc R U P B 1
C75 C 0.203(2) 0.9006(14) 0.7022(18) 0.098(8) Uani 0.413(7) 1 d D U P B 1
H75A H 0.2339 0.9365 0.6814 0.118 Uiso 0.413(7) 1 calc R U P B 1
H75B H 0.1545 0.9274 0.7082 0.118 Uiso 0.413(7) 1 calc R U P B 1
C76 C 0.2610(16) 0.8713(18) 0.783(2) 0.107(9) Uani 0.413(7) 1 d D U P B 1
H76 H 0.2796 0.9131 0.8229 0.128 Uiso 0.413(7) 1 calc R U P B 1
C77 C 0.221(2) 0.810(2) 0.8139(17) 0.103(9) Uani 0.413(7) 1 d D U P B 1
H77A H 0.1741 0.8316 0.8270 0.124 Uiso 0.413(7) 1 calc R U P B 1
H77B H 0.2636 0.7900 0.8643 0.124 Uiso 0.413(7) 1 calc R U P B 1
C78 C 0.1865(18) 0.7459(16) 0.7552(19) 0.097(8) Uani 0.413(7) 1 d D U P B 1
H78 H 0.1567 0.7080 0.7761 0.116 Uiso 0.413(7) 1 calc R U P B 1
C79 C 0.1308(17) 0.7732(16) 0.6724(18) 0.094(8) Uani 0.413(7) 1 d D U P B 1
H79A H 0.1192 0.7310 0.6340 0.113 Uiso 0.413(7) 1 calc R U P B 1
H79B H 0.0759 0.7901 0.6737 0.113 Uiso 0.413(7) 1 calc R U P B 1
C80 C 0.6143(9) 0.6222(7) 0.6628(13) 0.0374(19) Uani 0.413(7) 1 d DG U P B 1
C81 C 0.6887(11) 0.6620(6) 0.6773(13) 0.040(2) Uani 0.413(7) 1 d DG U P B 1
C82 C 0.7667(10) 0.6280(7) 0.7174(13) 0.041(2) Uani 0.413(7) 1 d DG U P B 1
C83 C 0.7702(9) 0.5542(8) 0.7430(14) 0.044(2) Uani 0.413(7) 1 d DG U P B 1
C84 C 0.6958(11) 0.5144(7) 0.7285(13) 0.046(2) Uani 0.413(7) 1 d DG U P B 1
C85 C 0.6178(9) 0.5484(8) 0.6884(13) 0.043(2) Uani 0.413(7) 1 d DG U P B 1
C86 C 0.2042(13) 0.6428(14) 0.4849(18) 0.056(3) Uani 0.413(7) 1 d G U P B 1
C87 C 0.2234(11) 0.5705(15) 0.5150(17) 0.062(4) Uani 0.413(7) 1 d DG U P B 1
C88 C 0.1589(13) 0.5186(13) 0.5024(15) 0.070(4) Uani 0.413(7) 1 d G U P B 1
H88 H 0.1720 0.4692 0.5230 0.084 Uiso 0.413(7) 1 calc R U P B 1
C89 C 0.0751(12) 0.5389(13) 0.4596(15) 0.078(4) Uani 0.413(7) 1 d DG U P B 1
C90 C 0.0559(12) 0.6112(14) 0.4295(16) 0.089(5) Uani 0.413(7) 1 d G U P B 1
H90 H -0.0013 0.6251 0.4002 0.106 Uiso 0.413(7) 1 calc R U P B 1
C91 C 0.1205(15) 0.6631(12) 0.4421(17) 0.068(4) Uani 0.413(7) 1 d DG U P B 1
C92 C 0.104(2) 0.7457(16) 0.416(3) 0.076(5) Uani 0.413(7) 1 d D U P B 1
H92A H 0.1576 0.7723 0.4304 0.114 Uiso 0.413(7) 1 calc R U P B 1
H92B H 0.0730 0.7481 0.3574 0.114 Uiso 0.413(7) 1 calc R U P B 1
H92C H 0.0693 0.7691 0.4427 0.114 Uiso 0.413(7) 1 calc R U P B 1
C93 C 0.3147(19) 0.548(3) 0.564(3) 0.067(5) Uani 0.413(7) 1 d D U P B 1
H93A H 0.3522 0.5908 0.5669 0.101 Uiso 0.413(7) 1 calc R U P B 1
H93B H 0.3201 0.5333 0.6178 0.101 Uiso 0.413(7) 1 calc R U P B 1
H93C H 0.3307 0.5061 0.5371 0.101 Uiso 0.413(7) 1 calc R U P B 1
C94 C 0.0035(17) 0.4810(18) 0.445(2) 0.112(7) Uani 0.413(7) 1 d D U P B 1
H94A H 0.0279 0.4333 0.4702 0.167 Uiso 0.413(7) 1 calc R U P B 1
H94B H -0.0362 0.4993 0.4688 0.167 Uiso 0.413(7) 1 calc R U P B 1
H94C H -0.0266 0.4737 0.3872 0.167 Uiso 0.413(7) 1 calc R U P B 1
O14 O 0.464(2) 0.821(2) 0.555(2) 0.051(3) Uani 0.413(7) 1 d D U P B 1
C95 C 0.504(2) 0.8709(17) 0.6238(18) 0.053(4) Uani 0.413(7) 1 d D U P B 1
H95A H 0.5178 0.8437 0.6752 0.063 Uiso 0.413(7) 1 calc R U P B 1
H95B H 0.4666 0.9138 0.6225 0.063 Uiso 0.413(7) 1 calc R U P B 1
C96 C 0.5833(15) 0.8964(18) 0.6122(14) 0.069(4) Uani 0.413(7) 1 d D U P B 1
H96A H 0.6040 0.9449 0.6391 0.083 Uiso 0.413(7) 1 calc R U P B 1
H96B H 0.6291 0.8586 0.6320 0.083 Uiso 0.413(7) 1 calc R U P B 1
C97 C 0.5504(19) 0.9037(16) 0.5218(14) 0.071(5) Uani 0.413(7) 1 d D U P B 1
H97A H 0.5123 0.9474 0.5031 0.086 Uiso 0.413(7) 1 calc R U P B 1
H97B H 0.5974 0.9082 0.5023 0.086 Uiso 0.413(7) 1 calc R U P B 1
C98 C 0.503(6) 0.832(5) 0.495(4) 0.059(5) Uani 0.413(7) 1 d D U P B 1
H98A H 0.4600 0.8359 0.4402 0.071 Uiso 0.413(7) 1 calc R U P B 1
H98B H 0.5423 0.7901 0.4972 0.071 Uiso 0.413(7) 1 calc R U P B 1
S2 S 0.3079(9) 0.9281(7) 0.4809(9) 0.047(3) Uani 0.413(7) 1 d D U P B 1
O11 O 0.2956(15) 0.8480(11) 0.4997(18) 0.064(6) Uani 0.413(7) 1 d D U P B 1
O12 O 0.3502(19) 0.9393(13) 0.4274(17) 0.053(5) Uani 0.413(7) 1 d D U P B 1
O13 O 0.324(3) 0.9790(14) 0.5469(17) 0.062(7) Uani 0.413(7) 1 d D U P B 1
C99 C 0.1977(15) 0.9503(14) 0.4200(15) 0.055(5) Uani 0.413(7) 1 d D U P B 1
F16 F 0.1709(15) 0.9117(11) 0.3503(12) 0.056(4) Uani 0.413(7) 1 d D U P B 1
F17 F 0.1959(16) 1.0239(10) 0.4022(16) 0.060(5) Uani 0.413(7) 1 d D U P B 1
F18 F 0.1461(19) 0.9386(15) 0.4574(18) 0.061(5) Uani 0.413(7) 1 d D U P B 1
Cr2A Cr 0.3499(7) 0.7300(5) 0.5209(8) 0.0495(15) Uani 0.587(7) 1 d D U P B 2
F11A F 0.5385(9) 0.4849(7) 0.6669(11) 0.055(3) Uani 0.587(7) 1 d D U P B 2
F12A F 0.6879(10) 0.4205(5) 0.7486(10) 0.056(2) Uani 0.587(7) 1 d D U P B 2
N13A N 0.2684(11) 0.6708(8) 0.4983(14) 0.047(3) Uani 0.587(7) 1 d D U P B 2
F13A F 0.8345(8) 0.4971(7) 0.7826(13) 0.055(3) Uani 0.587(7) 1 d D U P B 2
F14A F 0.8297(10) 0.6409(7) 0.7288(13) 0.057(2) Uani 0.587(7) 1 d D U P B 2
F15A F 0.6784(11) 0.7085(5) 0.6503(11) 0.052(2) Uani 0.587(7) 1 d D U P B 2
N11A N 0.4197(16) 0.6656(17) 0.4763(11) 0.049(4) Uani 0.587(7) 1 d D U P B 2
C51A C 0.415(2) 0.648(3) 0.4010(12) 0.055(4) Uani 0.587(7) 1 d D U P B 2
C52A C 0.4833(13) 0.6000(10) 0.4079(11) 0.043(5) Uani 0.587(7) 1 d D U P B 2
H52A H 0.4929 0.5768 0.3644 0.052 Uiso 0.587(7) 1 calc R U P B 2
C53A C 0.5336(13) 0.5926(10) 0.4875(11) 0.043(5) Uani 0.587(7) 1 d D U P B 2
H53A H 0.5852 0.5655 0.5093 0.051 Uiso 0.587(7) 1 calc R U P B 2
C54A C 0.4936(16) 0.6331(16) 0.5307(9) 0.045(6) Uani 0.587(7) 1 d D U P B 2
C55A C 0.5211(9) 0.6356(8) 0.6142(9) 0.038(3) Uani 0.587(7) 1 d D U P B 2
C56A C 0.4825(10) 0.6657(7) 0.6654(9) 0.034(4) Uani 0.587(7) 1 d D U P B 2
C57A C 0.5140(10) 0.6561(8) 0.7494(9) 0.041(4) Uani 0.587(7) 1 d D U P B 2
H57A H 0.5659 0.6330 0.7815 0.049 Uiso 0.587(7) 1 calc R U P B 2
C58A C 0.4553(10) 0.6866(9) 0.7762(9) 0.048(4) Uani 0.587(7) 1 d D U P B 2
H58A H 0.4577 0.6859 0.8299 0.057 Uiso 0.587(7) 1 calc R U P B 2
C59A C 0.3893(18) 0.720(3) 0.7079(12) 0.066(6) Uani 0.587(7) 1 d D U P B 2
N12A N 0.4062(15) 0.7056(18) 0.6412(9) 0.051(5) Uani 0.587(7) 1 d D U P B 2
C60A C 0.3405(17) 0.6668(19) 0.3266(14) 0.064(6) Uani 0.587(7) 1 d D U P B 2
C61A C 0.3661(16) 0.664(2) 0.2518(16) 0.073(7) Uani 0.587(7) 1 d D U P B 2
H61C H 0.4090 0.7034 0.2577 0.087 Uiso 0.587(7) 1 calc R U P B 2
H61D H 0.3928 0.6151 0.2508 0.087 Uiso 0.587(7) 1 calc R U P B 2
C62A C 0.298(3) 0.745(2) 0.328(2) 0.062(8) Uani 0.587(7) 1 d D U P B 2
H62C H 0.2742 0.7448 0.3707 0.075 Uiso 0.587(7) 1 calc R U P B 2
H62D H 0.3406 0.7850 0.3396 0.075 Uiso 0.587(7) 1 calc R U P B 2
C63A C 0.2678(15) 0.6094(17) 0.3155(15) 0.072(6) Uani 0.587(7) 1 d D U P B 2
H63C H 0.2898 0.5579 0.3170 0.087 Uiso 0.587(7) 1 calc R U P B 2
H63D H 0.2477 0.6147 0.3603 0.087 Uiso 0.587(7) 1 calc R U P B 2
C64A C 0.1937(16) 0.6220(16) 0.2355(14) 0.084(7) Uani 0.587(7) 1 d D U P B 2
H64A H 0.1485 0.5840 0.2291 0.100 Uiso 0.587(7) 1 calc R U P B 2
C65A C 0.158(2) 0.7018(17) 0.236(2) 0.086(7) Uani 0.587(7) 1 d D U P B 2
H65C H 0.1095 0.7111 0.1846 0.103 Uiso 0.587(7) 1 calc R U P B 2
H65D H 0.1376 0.7067 0.2805 0.103 Uiso 0.587(7) 1 calc R U P B 2
C66A C 0.227(2) 0.7575(18) 0.246(2) 0.076(7) Uani 0.587(7) 1 d D U P B 2
H66A H 0.2033 0.8087 0.2458 0.091 Uiso 0.587(7) 1 calc R U P B 2
C67A C 0.254(2) 0.7524(16) 0.175(2) 0.082(8) Uani 0.587(7) 1 d D U P B 2
H67C H 0.2964 0.7917 0.1791 0.099 Uiso 0.587(7) 1 calc R U P B 2
H67D H 0.2043 0.7610 0.1244 0.099 Uiso 0.587(7) 1 calc R U P B 2
C68A C 0.2921(14) 0.6754(17) 0.1714(15) 0.077(7) Uani 0.587(7) 1 d D U P B 2
H68A H 0.3109 0.6716 0.1251 0.093 Uiso 0.587(7) 1 calc R U P B 2
C69A C 0.2245(16) 0.6150(14) 0.1664(16) 0.086(7) Uani 0.587(7) 1 d D U P B 2
H69C H 0.1756 0.6204 0.1147 0.103 Uiso 0.587(7) 1 calc R U P B 2
H69D H 0.2491 0.5647 0.1675 0.103 Uiso 0.587(7) 1 calc R U P B 2
C70A C 0.3150(11) 0.7617(10) 0.7172(9) 0.064(5) Uani 0.587(7) 1 d D U P B 2
C71A C 0.3249(10) 0.8472(10) 0.7135(9) 0.072(4) Uani 0.587(7) 1 d D U P B 2
H71C H 0.3780 0.8635 0.7570 0.086 Uiso 0.587(7) 1 calc R U P B 2
H71D H 0.3281 0.8613 0.6613 0.086 Uiso 0.587(7) 1 calc R U P B 2
C72A C 0.3106(8) 0.7424(10) 0.7995(7) 0.058(4) Uani 0.587(7) 1 d D U P B 2
H72C H 0.3625 0.7604 0.8432 0.070 Uiso 0.587(7) 1 calc R U P B 2
H72D H 0.3075 0.6874 0.8046 0.070 Uiso 0.587(7) 1 calc R U P B 2
C73A C 0.2326(8) 0.7344(12) 0.6513(8) 0.075(4) Uani 0.587(7) 1 d D U P B 2
H73C H 0.2345 0.7447 0.5978 0.089 Uiso 0.587(7) 1 calc R U P B 2
H73D H 0.2270 0.6797 0.6563 0.089 Uiso 0.587(7) 1 calc R U P B 2
C74A C 0.1567(11) 0.7740(14) 0.6587(10) 0.095(6) Uani 0.587(7) 1 d D U P B 2
H74A H 0.1037 0.7591 0.6131 0.114 Uiso 0.587(7) 1 calc R U P B 2
C75A C 0.1688(13) 0.8592(14) 0.6582(11) 0.101(6) Uani 0.587(7) 1 d D U P B 2
H75C H 0.1692 0.8743 0.6053 0.121 Uiso 0.587(7) 1 calc R U P B 2
H75D H 0.1200 0.8842 0.6651 0.121 Uiso 0.587(7) 1 calc R U P B 2
C76A C 0.2489(10) 0.8855(11) 0.7229(10) 0.084(5) Uani 0.587(7) 1 d D U P B 2
H76A H 0.2541 0.9410 0.7192 0.101 Uiso 0.587(7) 1 calc R U P B 2
C77A C 0.2439(13) 0.8649(11) 0.8046(9) 0.079(5) Uani 0.587(7) 1 d D U P B 2
H77C H 0.1958 0.8915 0.8110 0.095 Uiso 0.587(7) 1 calc R U P B 2
H77D H 0.2967 0.8802 0.8490 0.095 Uiso 0.587(7) 1 calc R U P B 2
C78A C 0.2315(10) 0.7794(11) 0.8078(9) 0.072(5) Uani 0.587(7) 1 d D U P B 2
H78A H 0.2281 0.7653 0.8605 0.086 Uiso 0.587(7) 1 calc R U P B 2
C79A C 0.1500(10) 0.7534(13) 0.7376(9) 0.087(6) Uani 0.587(7) 1 d D U P B 2
H79C H 0.1434 0.6985 0.7403 0.104 Uiso 0.587(7) 1 calc R U P B 2
H79D H 0.0997 0.7778 0.7419 0.104 Uiso 0.587(7) 1 calc R U P B 2
C80A C 0.6060(6) 0.5991(5) 0.6601(9) 0.0374(19) Uani 0.587(7) 1 d DG U P B 2
C81A C 0.6810(7) 0.6384(4) 0.6757(8) 0.040(2) Uani 0.587(7) 1 d DG U P B 2
C82A C 0.7585(6) 0.6040(5) 0.7168(9) 0.041(2) Uani 0.587(7) 1 d DG U P B 2
C83A C 0.7610(6) 0.5302(5) 0.7423(9) 0.044(2) Uani 0.587(7) 1 d DG U P B 2
C84A C 0.6861(7) 0.4909(4) 0.7266(9) 0.046(2) Uani 0.587(7) 1 d DG U P B 2
C85A C 0.6086(6) 0.5253(5) 0.6855(9) 0.043(2) Uani 0.587(7) 1 d DG U P B 2
C86A C 0.2086(9) 0.6216(9) 0.4977(12) 0.056(3) Uani 0.587(7) 1 d G U P B 2
C87A C 0.2327(7) 0.5518(10) 0.5331(12) 0.062(4) Uani 0.587(7) 1 d DG U P B 2
C88A C 0.1713(8) 0.4994(8) 0.5303(10) 0.070(4) Uani 0.587(7) 1 d G U P B 2
H88A H 0.1878 0.4516 0.5545 0.084 Uiso 0.587(7) 1 calc R U P B 2
C89A C 0.0859(8) 0.5167(8) 0.4922(10) 0.078(4) Uani 0.587(7) 1 d DG U P B 2
C90A C 0.0619(7) 0.5866(9) 0.4568(10) 0.089(5) Uani 0.587(7) 1 d G U P B 2
H90A H 0.0035 0.5984 0.4307 0.106 Uiso 0.587(7) 1 calc R U P B 2
C91A C 0.1232(9) 0.6390(8) 0.4596(11) 0.068(4) Uani 0.587(7) 1 d DG U P B 2
C92A C 0.0927(16) 0.7176(11) 0.4233(18) 0.076(5) Uani 0.587(7) 1 d D U P B 2
H92D H 0.1419 0.7490 0.4291 0.114 Uiso 0.587(7) 1 calc R U P B 2
H92E H 0.0570 0.7126 0.3662 0.114 Uiso 0.587(7) 1 calc R U P B 2
H92F H 0.0599 0.7410 0.4517 0.114 Uiso 0.587(7) 1 calc R U P B 2
C93A C 0.3268(13) 0.532(2) 0.575(2) 0.067(5) Uani 0.587(7) 1 d D U P B 2
H93D H 0.3321 0.4810 0.5966 0.101 Uiso 0.587(7) 1 calc R U P B 2
H93E H 0.3548 0.5353 0.5365 0.101 Uiso 0.587(7) 1 calc R U P B 2
H93F H 0.3536 0.5672 0.6194 0.101 Uiso 0.587(7) 1 calc R U P B 2
C94A C 0.0209(12) 0.4570(13) 0.4919(17) 0.112(7) Uani 0.587(7) 1 d D U P B 2
H94D H 0.0506 0.4121 0.5197 0.167 Uiso 0.587(7) 1 calc R U P B 2
H94E H -0.0148 0.4766 0.5194 0.167 Uiso 0.587(7) 1 calc R U P B 2
H94F H -0.0147 0.4443 0.4362 0.167 Uiso 0.587(7) 1 calc R U P B 2
O14A O 0.4572(15) 0.8048(14) 0.5475(15) 0.051(3) Uani 0.587(7) 1 d D U P B 2
C95A C 0.4973(15) 0.8440(10) 0.6251(12) 0.053(4) Uani 0.587(7) 1 d D U P B 2
H95C H 0.5356 0.8099 0.6664 0.063 Uiso 0.587(7) 1 calc R U P B 2
H95D H 0.4539 0.8635 0.6444 0.063 Uiso 0.587(7) 1 calc R U P B 2
C96A C 0.5465(12) 0.9072(11) 0.6074(11) 0.069(4) Uani 0.587(7) 1 d D U P B 2
H96C H 0.5102 0.9520 0.5877 0.083 Uiso 0.587(7) 1 calc R U P B 2
H96D H 0.5961 0.9210 0.6559 0.083 Uiso 0.587(7) 1 calc R U P B 2
C97A C 0.5734(12) 0.8762(10) 0.5443(11) 0.071(5) Uani 0.587(7) 1 d D U P B 2
H97C H 0.6285 0.8502 0.5688 0.086 Uiso 0.587(7) 1 calc R U P B 2
H97D H 0.5793 0.9168 0.5091 0.086 Uiso 0.587(7) 1 calc R U P B 2
C98A C 0.506(4) 0.822(3) 0.497(2) 0.059(5) Uani 0.587(7) 1 d D U P B 2
H98C H 0.4686 0.8453 0.4455 0.071 Uiso 0.587(7) 1 calc R U P B 2
H98D H 0.5314 0.7764 0.4850 0.071 Uiso 0.587(7) 1 calc R U P B 2
S2A S 0.2916(7) 0.9048(6) 0.4811(7) 0.068(3) Uani 0.587(7) 1 d D U P B 2
O11A O 0.2823(11) 0.8260(8) 0.5046(12) 0.073(5) Uani 0.587(7) 1 d D U P B 2
O12A O 0.3358(14) 0.9129(10) 0.4279(12) 0.069(5) Uani 0.587(7) 1 d D U P B 2
O13A O 0.3155(19) 0.9549(10) 0.5506(13) 0.076(6) Uani 0.587(7) 1 d D U P B 2
C99A C 0.1821(12) 0.9271(13) 0.4224(13) 0.071(5) Uani 0.587(7) 1 d D U P B 2
F16A F 0.1546(13) 0.8836(10) 0.3575(11) 0.091(5) Uani 0.587(7) 1 d D U P B 2
F17A F 0.1740(12) 0.9991(10) 0.3969(12) 0.078(4) Uani 0.587(7) 1 d D U P B 2
F18A F 0.1341(15) 0.9180(13) 0.4641(15) 0.090(6) Uani 0.587(7) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N3 1.648(14) . ?
Cr1 N1 2.012(12) . ?
Cr1 O1 2.043(13) . ?
Cr1 N2 2.046(12) . ?
Cr1 O4 2.157(11) . ?
F1 C35 1.321(12) . ?
F2 C34 1.349(12) . ?
F3 C33 1.340(13) . ?
F4 C32 1.335(12) . ?
F5 C31 1.297(12) . ?
N3 C36 1.378(16) . ?
N1 C1 1.356(15) . ?
N1 C4 1.419(15) . ?
C1 C2 1.420(17) . ?
C1 C10 1.515(18) . ?
C2 C3 1.346(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.429(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(15) . ?
C5 C6 1.420(15) . ?
C5 C30 1.515(14) . ?
C6 N2 1.393(16) . ?
C6 C7 1.412(16) . ?
C7 C8 1.36(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.42(2) . ?
C8 H8 0.9500 . ?
C9 N2 1.392(14) . ?
C9 C20 1.500(18) . ?
C10 C13 1.541(16) . ?
C10 C12 1.543(18) . ?
C10 C11 1.567(18) . ?
C11 C16 1.544(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C18 1.542(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.541(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.528(18) . ?
C14 C19 1.545(18) . ?
C14 H14 1.0000 . ?
C15 C16 1.501(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.50(2) . ?
C16 H16 1.0000 . ?
C17 C18 1.536(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.546(17) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C23 1.507(18) . ?
C20 C22 1.536(18) . ?
C20 C21 1.539(19) . ?
C21 C26 1.539(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C28 1.556(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.555(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.52(2) . ?
C24 C25 1.53(2) . ?
C24 H24 1.0000 . ?
C25 C26 1.49(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.505(19) . ?
C26 H26 1.0000 . ?
C27 C28 1.52(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.54(2) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C37 C43 1.524(17) . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 C44 1.531(19) . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.531(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O4 C48 1.442(16) . ?
O4 C45 1.466(15) . ?
C45 C46 1.467(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.472(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.48(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
S1 O3 1.414(13) . ?
S1 O2 1.425(14) . ?
S1 O1 1.504(14) . ?
S1 C49 1.828(17) . ?
C49 F8 1.303(17) . ?
C49 F7 1.329(19) . ?
C49 F6 1.363(19) . ?
Cr1A N3A 1.669(17) . ?
Cr1A N1A 2.029(15) . ?
Cr1A O1A 2.053(15) . ?
Cr1A N2A 2.059(15) . ?
Cr1A O4A 2.239(14) . ?
F1A C35A 1.319(14) . ?
F2A C34A 1.332(14) . ?
F3A C33A 1.342(15) . ?
F4A C32A 1.336(15) . ?
F5A C31A 1.338(15) . ?
N3A C36A 1.33(2) . ?
N1A C1A 1.365(18) . ?
N1A C4A 1.425(18) . ?
C1A C2A 1.43(2) . ?
C1A C10A 1.53(2) . ?
C2A C3A 1.355(19) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.413(18) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.373(18) . ?
C5A C6A 1.405(18) . ?
C5A C30A 1.531(17) . ?
C6A N2A 1.403(18) . ?
C6A C7A 1.416(19) . ?
C7A C8A 1.37(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.42(3) . ?
C8A H8A 0.9500 . ?
C9A N2A 1.377(16) . ?
C9A C20A 1.507(19) . ?
C10A C12A 1.53(2) . ?
C10A C13A 1.54(2) . ?
C10A C11A 1.57(2) . ?
C11A C16A 1.54(2) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A C18A 1.56(2) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.55(2) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A C19A 1.52(2) . ?
C14A C15A 1.53(2) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.50(2) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.51(2) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.54(2) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.54(2) . ?
C18A H18A 1.0000 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C22A 1.529(19) . ?
C20A C23A 1.528(18) . ?
C20A C21A 1.546(19) . ?
C21A C26A 1.539(19) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C28A 1.55(2) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C24A 1.55(2) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C29A 1.52(2) . ?
C24A C25A 1.55(2) . ?
C24A H24A 1.0000 . ?
C25A C26A 1.50(2) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.50(2) . ?
C26A H26A 1.0000 . ?
C27A C28A 1.54(2) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.54(2) . ?
C28A H28A 1.0000 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A C41A 1.3900 . ?
C37A C38A 1.3900 . ?
C37A C43A 1.516(19) . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A C44A 1.53(2) . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.517(19) . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
O4A C48A 1.463(18) . ?
O4A C45A 1.474(17) . ?
C45A C46A 1.49(2) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A C47A 1.49(2) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A C48A 1.52(2) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
S1A O3A 1.417(16) . ?
S1A O2A 1.427(19) . ?
S1A O1A 1.478(17) . ?
S1A C49A 1.85(2) . ?
C49A F8A 1.28(2) . ?
C49A F7A 1.32(3) . ?
C49A F6A 1.37(2) . ?
Cr2 N13 1.674(18) . ?
Cr2 O11 1.998(19) . ?
Cr2 N11 2.034(17) . ?
Cr2 N12 2.062(17) . ?
Cr2 O14 2.146(17) . ?
F11 C85 1.331(15) . ?
F12 C84 1.350(14) . ?
F13 C83 1.332(15) . ?
F14 C82 1.321(14) . ?
F15 C81 1.321(13) . ?
N13 C86 1.41(2) . ?
N11 C51 1.365(19) . ?
N11 C54 1.397(19) . ?
C51 C52 1.42(2) . ?
C51 C60 1.50(2) . ?
C52 C53 1.36(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.415(19) . ?
C53 H53 0.9500 . ?
C54 C55 1.405(18) . ?
C55 C56 1.423(18) . ?
C55 C80 1.515(17) . ?
C56 N12 1.397(19) . ?
C56 C57 1.405(18) . ?
C57 C58 1.379(19) . ?
C57 H57 0.9500 . ?
C58 C59 1.44(2) . ?
C58 H58 0.9500 . ?
C59 N12 1.360(19) . ?
C59 C70 1.52(2) . ?
C60 C63 1.56(2) . ?
C60 C61 1.560(19) . ?
C60 C62 1.568(19) . ?
C61 C68 1.54(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C66 1.53(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.532(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.546(19) . ?
C64 C69 1.547(18) . ?
C64 H64 1.0000 . ?
C65 C66 1.50(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.517(19) . ?
C66 H66 1.0000 . ?
C67 C68 1.53(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.54(2) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C73 1.53(2) . ?
C70 C72 1.53(2) . ?
C70 C71 1.53(2) . ?
C71 C76 1.57(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C78 1.55(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.55(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C79 1.50(2) . ?
C74 C75 1.53(2) . ?
C74 H74 1.0000 . ?
C75 C76 1.51(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.50(2) . ?
C76 H76 1.0000 . ?
C77 C78 1.52(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.51(2) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C86 C87 1.3900 . ?
C86 C91 1.3900 . ?
C87 C88 1.3900 . ?
C87 C93 1.522(19) . ?
C88 C89 1.3900 . ?
C88 H88 0.9500 . ?
C89 C90 1.3900 . ?
C89 C94 1.544(19) . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.543(19) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O14 C98 1.469(19) . ?
O14 C95 1.472(18) . ?
C95 C96 1.51(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.51(2) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.50(2) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
S2 O12 1.414(16) . ?
S2 O13 1.436(17) . ?
S2 O11 1.503(17) . ?
S2 C99 1.83(2) . ?
C99 F18 1.31(2) . ?
C99 F16 1.35(2) . ?
C99 F17 1.35(2) . ?
Cr2A N13A 1.669(13) . ?
Cr2A N11A 2.024(12) . ?
Cr2A O11A 2.025(13) . ?
Cr2A N12A 2.052(12) . ?
Cr2A O14A 2.167(12) . ?
F11A C85A 1.325(10) . ?
F12A C84A 1.315(9) . ?
N13A C86A 1.342(17) . ?
F13A C83A 1.326(11) . ?
F14A C82A 1.325(11) . ?
F15A C81A 1.328(10) . ?
N11A C51A 1.360(15) . ?
N11A C54A 1.396(15) . ?
C51A C52A 1.411(17) . ?
C51A C60A 1.495(18) . ?
C52A C53A 1.368(16) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.410(15) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.392(15) . ?
C55A C56A 1.421(14) . ?
C55A C80A 1.516(13) . ?
C56A N12A 1.401(14) . ?
C56A C57A 1.407(14) . ?
C57A C58A 1.373(15) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.446(18) . ?
C58A H58A 0.9500 . ?
C59A N12A 1.357(15) . ?
C59A C70A 1.528(17) . ?
C60A C63A 1.560(18) . ?
C60A C61A 1.560(17) . ?
C60A C62A 1.571(17) . ?
C61A C68A 1.531(17) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C62A C66A 1.535(17) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.530(17) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A C69A 1.522(19) . ?
C64A C65A 1.552(19) . ?
C64A H64A 1.0000 . ?
C65A C66A 1.500(18) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C66A C67A 1.511(18) . ?
C66A H66A 1.0000 . ?
C67A C68A 1.531(18) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A C69A 1.555(19) . ?
C68A H68A 1.0000 . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A C73A 1.536(17) . ?
C70A C71A 1.540(18) . ?
C70A C72A 1.545(16) . ?
C71A C76A 1.528(17) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A C78A 1.557(17) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74A 1.522(18) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74A C79A 1.507(18) . ?
C74A C75A 1.54(2) . ?
C74A H74A 1.0000 . ?
C75A C76A 1.50(2) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C76A C77A 1.545(17) . ?
C76A H76A 1.0000 . ?
C77A C78A 1.54(2) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A C79A 1.554(18) . ?
C78A H78A 1.0000 . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C80A C81A 1.3900 . ?
C80A C85A 1.3900 . ?
C81A C82A 1.3900 . ?
C82A C83A 1.3900 . ?
C83A C84A 1.3900 . ?
C84A C85A 1.3900 . ?
C86A C87A 1.3900 . ?
C86A C91A 1.3900 . ?
C87A C88A 1.3900 . ?
C87A C93A 1.534(15) . ?
C88A C89A 1.3900 . ?
C88A H88A 0.9500 . ?
C89A C90A 1.3900 . ?
C89A C94A 1.536(16) . ?
C90A C91A 1.3900 . ?
C90A H90A 0.9500 . ?
C91A C92A 1.553(15) . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
O14A C98A 1.474(15) . ?
O14A C95A 1.478(15) . ?
C95A C96A 1.510(18) . ?
C95A H95C 0.9900 . ?
C95A H95D 0.9900 . ?
C96A C97A 1.480(18) . ?
C96A H96C 0.9900 . ?
C96A H96D 0.9900 . ?
C97A C98A 1.49(2) . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C98A H98C 0.9900 . ?
C98A H98D 0.9900 . ?
S2A O12A 1.428(13) . ?
S2A O13A 1.463(13) . ?
S2A O11A 1.495(13) . ?
S2A C99A 1.809(17) . ?
C99A F18A 1.309(19) . ?
C99A F16A 1.330(17) . ?
C99A F17A 1.355(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cr1 N1 97.4(8) . . ?
N3 Cr1 O1 96.6(8) . . ?
N1 Cr1 O1 141.6(7) . . ?
N3 Cr1 N2 99.3(8) . . ?
N1 Cr1 N2 102.0(7) . . ?
O1 Cr1 N2 110.6(8) . . ?
N3 Cr1 O4 177.3(10) . . ?
N1 Cr1 O4 83.3(7) . . ?
O1 Cr1 O4 81.3(8) . . ?
N2 Cr1 O4 83.0(7) . . ?
C36 N3 Cr1 166.8(14) . . ?
C1 N1 C4 107.8(12) . . ?
C1 N1 Cr1 136.7(13) . . ?
C4 N1 Cr1 115.6(11) . . ?
N1 C1 C2 108.9(13) . . ?
N1 C1 C10 126.4(17) . . ?
C2 C1 C10 124.7(16) . . ?
C3 C2 C1 108.1(13) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
C2 C3 C4 108.5(13) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
C5 C4 N1 126.7(15) . . ?
C5 C4 C3 126.7(15) . . ?
N1 C4 C3 106.5(11) . . ?
C4 C5 C6 132.9(15) . . ?
C4 C5 C30 114.9(15) . . ?
C6 C5 C30 112.2(14) . . ?
N2 C6 C7 109.0(12) . . ?
N2 C6 C5 125.2(15) . . ?
C7 C6 C5 125.5(16) . . ?
C8 C7 C6 107.6(15) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C7 C8 C9 108.1(18) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C8 108(2) . . ?
N2 C9 C20 128.2(11) . . ?
C8 C9 C20 122.4(13) . . ?
C9 N2 C6 106.5(11) . . ?
C9 N2 Cr1 137.0(11) . . ?
C6 N2 Cr1 116.0(11) . . ?
C1 C10 C13 109.2(15) . . ?
C1 C10 C12 108.8(16) . . ?
C13 C10 C12 107.5(14) . . ?
C1 C10 C11 115.1(19) . . ?
C13 C10 C11 106.4(18) . . ?
C12 C10 C11 110(2) . . ?
C16 C11 C10 113(2) . . ?
C16 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C16 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C18 C12 C10 109.7(14) . . ?
C18 C12 H12A 109.7 . . ?
C10 C12 H12A 109.7 . . ?
C18 C12 H12B 109.7 . . ?
C10 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C10 C13 C14 111.1(13) . . ?
C10 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C10 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 108.9(14) . . ?
C15 C14 C19 110.9(15) . . ?
C13 C14 C19 107.7(13) . . ?
C15 C14 H14 109.8 . . ?
C13 C14 H14 109.8 . . ?
C19 C14 H14 109.8 . . ?
C16 C15 C14 111.3(15) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 112.2(17) . . ?
C15 C16 C11 105(2) . . ?
C17 C16 C11 108(2) . . ?
C15 C16 H16 110.3 . . ?
C17 C16 H16 110.3 . . ?
C11 C16 H16 110.3 . . ?
C16 C17 C18 111.2(16) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C12 111.0(15) . . ?
C17 C18 C19 108.7(12) . . ?
C12 C18 C19 108.9(13) . . ?
C17 C18 H18 109.4 . . ?
C12 C18 H18 109.4 . . ?
C19 C18 H18 109.4 . . ?
C14 C19 C18 109.0(12) . . ?
C14 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C14 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C9 C20 C23 112.5(14) . . ?
C9 C20 C22 109.0(13) . . ?
C23 C20 C22 108.0(16) . . ?
C9 C20 C21 112.1(14) . . ?
C23 C20 C21 108.2(18) . . ?
C22 C20 C21 106.8(17) . . ?
C20 C21 C26 112.2(17) . . ?
C20 C21 H21A 109.2 . . ?
C26 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C26 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C20 C22 C28 112.1(14) . . ?
C20 C22 H22A 109.2 . . ?
C28 C22 H22A 109.2 . . ?
C20 C22 H22B 109.2 . . ?
C28 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C20 C23 C24 112.6(15) . . ?
C20 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C20 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C29 C24 C25 111.6(16) . . ?
C29 C24 C23 107.0(17) . . ?
C25 C24 C23 105(2) . . ?
C29 C24 H24 111.0 . . ?
C25 C24 H24 111.0 . . ?
C23 C24 H24 111.0 . . ?
C26 C25 C24 113.1(17) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 110.6(17) . . ?
C25 C26 C21 106.2(16) . . ?
C27 C26 C21 108.3(18) . . ?
C25 C26 H26 110.5 . . ?
C27 C26 H26 110.5 . . ?
C21 C26 H26 110.5 . . ?
C26 C27 C28 112.3(17) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C29 110.2(18) . . ?
C27 C28 C22 108.3(19) . . ?
C29 C28 C22 106.1(17) . . ?
C27 C28 H28 110.7 . . ?
C29 C28 H28 110.7 . . ?
C22 C28 H28 110.7 . . ?
C24 C29 C28 111.0(16) . . ?
C24 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C24 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C5 120.1(10) . . ?
C35 C30 C5 119.9(10) . . ?
F5 C31 C32 117.9(11) . . ?
F5 C31 C30 122.1(11) . . ?
C32 C31 C30 120.0 . . ?
F4 C32 C33 119.8(11) . . ?
F4 C32 C31 120.2(11) . . ?
C33 C32 C31 120.0 . . ?
F3 C33 C32 119.8(12) . . ?
F3 C33 C34 120.1(12) . . ?
C32 C33 C34 120.0 . . ?
F2 C34 C35 122.4(11) . . ?
F2 C34 C33 117.6(10) . . ?
C35 C34 C33 120.0 . . ?
F1 C35 C34 117.7(12) . . ?
F1 C35 C30 122.3(12) . . ?
C34 C35 C30 120.0 . . ?
N3 C36 C37 118.8(11) . . ?
N3 C36 C41 121.2(11) . . ?
C37 C36 C41 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C43 118.3(11) . . ?
C36 C37 C43 121.7(11) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 C44 117.8(15) . . ?
C38 C39 C44 122.2(15) . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 C42 116.5(15) . . ?
C36 C41 C42 123.4(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 O4 C45 110.7(12) . . ?
C48 O4 Cr1 120.2(12) . . ?
C45 O4 Cr1 128.8(11) . . ?
O4 C45 C46 106.5(11) . . ?
O4 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
O4 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 105.8(14) . . ?
C45 C46 H46A 110.6 . . ?
C47 C46 H46A 110.6 . . ?
C45 C46 H46B 110.6 . . ?
C47 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?
C46 C47 C48 108.6(15) . . ?
C46 C47 H47A 110.0 . . ?
C48 C47 H47A 110.0 . . ?
C46 C47 H47B 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
O4 C48 C47 103.3(14) . . ?
O4 C48 H48A 111.1 . . ?
C47 C48 H48A 111.1 . . ?
O4 C48 H48B 111.1 . . ?
C47 C48 H48B 111.1 . . ?
H48A C48 H48B 109.1 . . ?
O3 S1 O2 115.3(10) . . ?
O3 S1 O1 118.4(10) . . ?
O2 S1 O1 110.2(11) . . ?
O3 S1 C49 106.4(9) . . ?
O2 S1 C49 105.2(11) . . ?
O1 S1 C49 99.0(9) . . ?
S1 O1 Cr1 137.2(10) . . ?
F8 C49 F7 112.5(18) . . ?
F8 C49 F6 106.0(14) . . ?
F7 C49 F6 104.9(14) . . ?
F8 C49 S1 113.3(13) . . ?
F7 C49 S1 111.5(12) . . ?
F6 C49 S1 107.9(14) . . ?
N3A Cr1A N1A 96.8(10) . . ?
N3A Cr1A O1A 97.9(11) . . ?
N1A Cr1A O1A 130.0(10) . . ?
N3A Cr1A N2A 98.1(11) . . ?
N1A Cr1A N2A 98.1(9) . . ?
O1A Cr1A N2A 126.4(10) . . ?
N3A Cr1A O4A 178.1(12) . . ?
N1A Cr1A O4A 81.5(9) . . ?
O1A Cr1A O4A 83.9(10) . . ?
N2A Cr1A O4A 81.3(10) . . ?
C36A N3A Cr1A 168.6(19) . . ?
C1A N1A C4A 105.7(14) . . ?
C1A N1A Cr1A 134.6(16) . . ?
C4A N1A Cr1A 119.3(13) . . ?
N1A C1A C2A 110.3(16) . . ?
N1A C1A C10A 124(2) . . ?
C2A C1A C10A 125(2) . . ?
C3A C2A C1A 107.1(16) . . ?
C3A C2A H2A 126.4 . . ?
C1A C2A H2A 126.4 . . ?
C2A C3A C4A 108.6(16) . . ?
C2A C3A H3A 125.7 . . ?
C4A C3A H3A 125.7 . . ?
C5A C4A C3A 126.6(19) . . ?
C5A C4A N1A 125.0(18) . . ?
C3A C4A N1A 108.2(14) . . ?
C4A C5A C6A 132.0(19) . . ?
C4A C5A C30A 113.9(18) . . ?
C6A C5A C30A 114.1(18) . . ?
N2A C6A C5A 125.5(19) . . ?
N2A C6A C7A 109.6(14) . . ?
C5A C6A C7A 125(2) . . ?
C8A C7A C6A 106.6(17) . . ?
C8A C7A H7A 126.7 . . ?
C6A C7A H7A 126.7 . . ?
C7A C8A C9A 108.1(18) . . ?
C7A C8A H8A 125.9 . . ?
C9A C8A H8A 125.9 . . ?
N2A C9A C8A 109(3) . . ?
N2A C9A C20A 124.5(13) . . ?
C8A C9A C20A 124.3(18) . . ?
C9A N2A C6A 105.5(13) . . ?
C9A N2A Cr1A 134.3(14) . . ?
C6A N2A Cr1A 118.6(13) . . ?
C1A C10A C12A 108(2) . . ?
C1A C10A C13A 110(2) . . ?
C12A C10A C13A 108(2) . . ?
C1A C10A C11A 110(3) . . ?
C12A C10A C11A 112(3) . . ?
C13A C10A C11A 109(3) . . ?
C16A C11A C10A 104(3) . . ?
C16A C11A H11C 110.9 . . ?
C10A C11A H11C 110.9 . . ?
C16A C11A H11D 110.9 . . ?
C10A C11A H11D 110.9 . . ?
H11C C11A H11D 108.9 . . ?
C10A C12A C18A 112(2) . . ?
C10A C12A H12C 109.2 . . ?
C18A C12A H12C 109.2 . . ?
C10A C12A H12D 109.2 . . ?
C18A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
C10A C13A C14A 110(2) . . ?
C10A C13A H13C 109.6 . . ?
C14A C13A H13C 109.6 . . ?
C10A C13A H13D 109.6 . . ?
C14A C13A H13D 109.6 . . ?
H13C C13A H13D 108.1 . . ?
C19A C14A C15A 110(2) . . ?
C19A C14A C13A 108(3) . . ?
C15A C14A C13A 109(3) . . ?
C19A C14A H14A 109.8 . . ?
C15A C14A H14A 109.8 . . ?
C13A C14A H14A 109.8 . . ?
C16A C15A C14A 108(2) . . ?
C16A C15A H15C 110.1 . . ?
C14A C15A H15C 110.1 . . ?
C16A C15A H15D 110.1 . . ?
C14A C15A H15D 110.1 . . ?
H15C C15A H15D 108.4 . . ?
C15A C16A C17A 107(2) . . ?
C15A C16A C11A 116(3) . . ?
C17A C16A C11A 110(3) . . ?
C15A C16A H16A 107.5 . . ?
C17A C16A H16A 107.5 . . ?
C11A C16A H16A 107.5 . . ?
C16A C17A C18A 113(2) . . ?
C16A C17A H17C 109.0 . . ?
C18A C17A H17C 109.0 . . ?
C16A C17A H17D 109.0 . . ?
C18A C17A H17D 109.0 . . ?
H17C C17A H17D 107.8 . . ?
C17A C18A C19A 107.5(17) . . ?
C17A C18A C12A 106.8(19) . . ?
C19A C18A C12A 105(2) . . ?
C17A C18A H18A 112.4 . . ?
C19A C18A H18A 112.4 . . ?
C12A C18A H18A 112.4 . . ?
C14A C19A C18A 112.5(19) . . ?
C14A C19A H19C 109.1 . . ?
C18A C19A H19C 109.1 . . ?
C14A C19A H19D 109.1 . . ?
C18A C19A H19D 109.1 . . ?
H19C C19A H19D 107.8 . . ?
C9A C20A C22A 109.8(13) . . ?
C9A C20A C23A 115.0(14) . . ?
C22A C20A C23A 107.9(17) . . ?
C9A C20A C21A 107.4(13) . . ?
C22A C20A C21A 108.2(16) . . ?
C23A C20A C21A 108.4(16) . . ?
C26A C21A C20A 110.3(15) . . ?
C26A C21A H21C 109.6 . . ?
C20A C21A H21C 109.6 . . ?
C26A C21A H21D 109.6 . . ?
C20A C21A H21D 109.6 . . ?
H21C C21A H21D 108.1 . . ?
C20A C22A C28A 112.1(14) . . ?
C20A C22A H22C 109.2 . . ?
C28A C22A H22C 109.2 . . ?
C20A C22A H22D 109.2 . . ?
C28A C22A H22D 109.2 . . ?
H22C C22A H22D 107.9 . . ?
C20A C23A C24A 110.6(15) . . ?
C20A C23A H23C 109.5 . . ?
C24A C23A H23C 109.5 . . ?
C20A C23A H23D 109.5 . . ?
C24A C23A H23D 109.5 . . ?
H23C C23A H23D 108.1 . . ?
C29A C24A C23A 113(2) . . ?
C29A C24A C25A 107.7(16) . . ?
C23A C24A C25A 108.0(16) . . ?
C29A C24A H24A 109.4 . . ?
C23A C24A H24A 109.4 . . ?
C25A C24A H24A 109.4 . . ?
C26A C25A C24A 108.6(15) . . ?
C26A C25A H25C 110.0 . . ?
C24A C25A H25C 110.0 . . ?
C26A C25A H25D 110.0 . . ?
C24A C25A H25D 110.0 . . ?
H25C C25A H25D 108.3 . . ?
C27A C26A C25A 108.7(16) . . ?
C27A C26A C21A 107.0(17) . . ?
C25A C26A C21A 113.7(17) . . ?
C27A C26A H26A 109.1 . . ?
C25A C26A H26A 109.1 . . ?
C21A C26A H26A 109.1 . . ?
C26A C27A C28A 111.4(16) . . ?
C26A C27A H27C 109.3 . . ?
C28A C27A H27C 109.3 . . ?
C26A C27A H27D 109.3 . . ?
C28A C27A H27D 109.3 . . ?
H27C C27A H27D 108.0 . . ?
C29A C28A C27A 107.1(16) . . ?
C29A C28A C22A 107.5(16) . . ?
C27A C28A C22A 109.9(17) . . ?
C29A C28A H28A 110.7 . . ?
C27A C28A H28A 110.7 . . ?
C22A C28A H28A 110.7 . . ?
C24A C29A C28A 109.8(16) . . ?
C24A C29A H29C 109.7 . . ?
C28A C29A H29C 109.7 . . ?
C24A C29A H29D 109.7 . . ?
C28A C29A H29D 109.7 . . ?
H29C C29A H29D 108.2 . . ?
C31A C30A C35A 120.0 . . ?
C31A C30A C5A 121.0(14) . . ?
C35A C30A C5A 119.0(14) . . ?
F5A C31A C32A 121.0(15) . . ?
F5A C31A C30A 119.0(15) . . ?
C32A C31A C30A 120.0 . . ?
F4A C32A C31A 120.1(15) . . ?
F4A C32A C33A 119.9(15) . . ?
C31A C32A C33A 120.0 . . ?
F3A C33A C34A 122.6(16) . . ?
F3A C33A C32A 117.4(16) . . ?
C34A C33A C32A 120.0 . . ?
F2A C34A C33A 120.9(14) . . ?
F2A C34A C35A 119.1(14) . . ?
C33A C34A C35A 120.0 . . ?
F1A C35A C34A 118.5(16) . . ?
F1A C35A C30A 121.4(16) . . ?
C34A C35A C30A 120.0 . . ?
N3A C36A C37A 122.0(15) . . ?
N3A C36A C41A 118.0(15) . . ?
C37A C36A C41A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A C43A 119.3(14) . . ?
C36A C37A C43A 120.7(14) . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A C44A 122(2) . . ?
C38A C39A C44A 118(2) . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A C36A 120.0 . . ?
C40A C41A C42A 118(2) . . ?
C36A C41A C42A 121(2) . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C37A C43A H43D 109.5 . . ?
C37A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C37A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C39A C44A H44D 109.5 . . ?
C39A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C39A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C48A O4A C45A 105.4(14) . . ?
C48A O4A Cr1A 131.9(15) . . ?
C45A O4A Cr1A 122.7(13) . . ?
O4A C45A C46A 107.2(14) . . ?
O4A C45A H45C 110.3 . . ?
C46A C45A H45C 110.3 . . ?
O4A C45A H45D 110.3 . . ?
C46A C45A H45D 110.3 . . ?
H45C C45A H45D 108.5 . . ?
C45A C46A C47A 102.9(18) . . ?
C45A C46A H46C 111.2 . . ?
C47A C46A H46C 111.2 . . ?
C45A C46A H46D 111.2 . . ?
C47A C46A H46D 111.2 . . ?
H46C C46A H46D 109.1 . . ?
C46A C47A C48A 102(2) . . ?
C46A C47A H47C 111.3 . . ?
C48A C47A H47C 111.3 . . ?
C46A C47A H47D 111.3 . . ?
C48A C47A H47D 111.3 . . ?
H47C C47A H47D 109.2 . . ?
O4A C48A C47A 108.3(15) . . ?
O4A C48A H48C 110.0 . . ?
C47A C48A H48C 110.0 . . ?
O4A C48A H48D 110.0 . . ?
C47A C48A H48D 110.0 . . ?
H48C C48A H48D 108.4 . . ?
O3A S1A O2A 119.3(16) . . ?
O3A S1A O1A 108.3(13) . . ?
O2A S1A O1A 117.0(14) . . ?
O3A S1A C49A 103.3(15) . . ?
O2A S1A C49A 107.1(16) . . ?
O1A S1A C49A 98.8(14) . . ?
S1A O1A Cr1A 141.3(14) . . ?
F8A C49A F7A 110(3) . . ?
F8A C49A F6A 109(2) . . ?
F7A C49A F6A 106(2) . . ?
F8A C49A S1A 111(2) . . ?
F7A C49A S1A 111(2) . . ?
F6A C49A S1A 109(2) . . ?
N13 Cr2 O11 95.9(12) . . ?
N13 Cr2 N11 95.8(18) . . ?
O11 Cr2 N11 138.1(17) . . ?
N13 Cr2 N12 103.0(19) . . ?
O11 Cr2 N12 115.9(15) . . ?
N11 Cr2 N12 100.2(11) . . ?
N13 Cr2 O14 174.4(18) . . ?
O11 Cr2 O14 81.2(15) . . ?
N11 Cr2 O14 83.3(17) . . ?
N12 Cr2 O14 82.6(18) . . ?
C86 N13 Cr2 166(2) . . ?
C51 N11 C54 105.7(15) . . ?
C51 N11 Cr2 138.0(19) . . ?
C54 N11 Cr2 116.1(16) . . ?
N11 C51 C52 109.2(18) . . ?
N11 C51 C60 128(3) . . ?
C52 C51 C60 122(3) . . ?
C53 C52 C51 108.2(18) . . ?
C53 C52 H52 125.9 . . ?
C51 C52 H52 125.9 . . ?
C52 C53 C54 106.0(17) . . ?
C52 C53 H53 127.0 . . ?
C54 C53 H53 127.0 . . ?
N11 C54 C55 127(2) . . ?
N11 C54 C53 110.1(15) . . ?
C55 C54 C53 122(2) . . ?
C54 C55 C56 130.4(17) . . ?
C54 C55 C80 113.4(17) . . ?
C56 C55 C80 116.2(17) . . ?
N12 C56 C57 110.1(14) . . ?
N12 C56 C55 125.6(18) . . ?
C57 C56 C55 123.0(18) . . ?
C58 C57 C56 106.8(16) . . ?
C58 C57 H57 126.6 . . ?
C56 C57 H57 126.6 . . ?
C57 C58 C59 106.6(16) . . ?
C57 C58 H58 126.7 . . ?
C59 C58 H58 126.7 . . ?
N12 C59 C58 109.2(18) . . ?
N12 C59 C70 123(2) . . ?
C58 C59 C70 127(2) . . ?
C59 N12 C56 106.4(15) . . ?
C59 N12 Cr2 137.3(18) . . ?
C56 N12 Cr2 115.6(16) . . ?
C51 C60 C63 109(4) . . ?
C51 C60 C61 110(3) . . ?
C63 C60 C61 108(3) . . ?
C51 C60 C62 113(4) . . ?
C63 C60 C62 115(3) . . ?
C61 C60 C62 102(3) . . ?
C68 C61 C60 109(2) . . ?
C68 C61 H61A 109.9 . . ?
C60 C61 H61A 109.9 . . ?
C68 C61 H61B 109.9 . . ?
C60 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C66 C62 C60 111(4) . . ?
C66 C62 H62A 109.4 . . ?
C60 C62 H62A 109.4 . . ?
C66 C62 H62B 109.4 . . ?
C60 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C60 109(2) . . ?
C64 C63 H63A 109.8 . . ?
C60 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
C60 C63 H63B 109.8 . . ?
H63A C63 H63B 108.3 . . ?
C63 C64 C65 111(2) . . ?
C63 C64 C69 108.2(18) . . ?
C65 C64 C69 106.8(16) . . ?
C63 C64 H64 110.1 . . ?
C65 C64 H64 110.1 . . ?
C69 C64 H64 110.1 . . ?
C66 C65 C64 111(2) . . ?
C66 C65 H65A 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C67 113(2) . . ?
C65 C66 C62 113(4) . . ?
C67 C66 C62 103(4) . . ?
C65 C66 H66 109.3 . . ?
C67 C66 H66 109.3 . . ?
C62 C66 H66 109.3 . . ?
C66 C67 C68 109(2) . . ?
C66 C67 H67A 109.9 . . ?
C68 C67 H67A 109.9 . . ?
C66 C67 H67B 109.9 . . ?
C68 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C67 C68 C69 108.2(19) . . ?
C67 C68 C61 111(3) . . ?
C69 C68 C61 110(2) . . ?
C67 C68 H68 109.4 . . ?
C69 C68 H68 109.4 . . ?
C61 C68 H68 109.4 . . ?
C68 C69 C64 111.2(16) . . ?
C68 C69 H69A 109.4 . . ?
C64 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C64 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C59 C70 C73 119(2) . . ?
C59 C70 C72 109(3) . . ?
C73 C70 C72 107(2) . . ?
C59 C70 C71 105(3) . . ?
C73 C70 C71 109(2) . . ?
C72 C70 C71 107(3) . . ?
C70 C71 C76 111(2) . . ?
C70 C71 H71A 109.5 . . ?
C76 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C76 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?
C70 C72 C78 112(2) . . ?
C70 C72 H72A 109.1 . . ?
C78 C72 H72A 109.1 . . ?
C70 C72 H72B 109.1 . . ?
C78 C72 H72B 109.1 . . ?
H72A C72 H72B 107.9 . . ?
C70 C73 C74 113(2) . . ?
C70 C73 H73A 109.0 . . ?
C74 C73 H73A 109.0 . . ?
C70 C73 H73B 109.0 . . ?
C74 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C79 C74 C75 115(2) . . ?
C79 C74 C73 104(2) . . ?
C75 C74 C73 106(2) . . ?
C79 C74 H74 110.6 . . ?
C75 C74 H74 110.6 . . ?
C73 C74 H74 110.6 . . ?
C76 C75 C74 110(2) . . ?
C76 C75 H75A 109.6 . . ?
C74 C75 H75A 109.6 . . ?
C76 C75 H75B 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C77 C76 C75 112(2) . . ?
C77 C76 C71 103(3) . . ?
C75 C76 C71 110(3) . . ?
C77 C76 H76 110.2 . . ?
C75 C76 H76 110.2 . . ?
C71 C76 H76 110.2 . . ?
C76 C77 C78 114(2) . . ?
C76 C77 H77A 108.8 . . ?
C78 C77 H77A 108.8 . . ?
C76 C77 H77B 108.8 . . ?
C78 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
C79 C78 C77 112(2) . . ?
C79 C78 C72 104(2) . . ?
C77 C78 C72 106(3) . . ?
C79 C78 H78 111.6 . . ?
C77 C78 H78 111.6 . . ?
C72 C78 H78 111.6 . . ?
C74 C79 C78 113(2) . . ?
C74 C79 H79A 108.9 . . ?
C78 C79 H79A 108.9 . . ?
C74 C79 H79B 108.9 . . ?
C78 C79 H79B 108.9 . . ?
H79A C79 H79B 107.8 . . ?
C81 C80 C85 120.0 . . ?
C81 C80 C55 120.6(11) . . ?
C85 C80 C55 119.4(11) . . ?
F15 C81 C82 118.7(14) . . ?
F15 C81 C80 121.3(14) . . ?
C82 C81 C80 120.0 . . ?
F14 C82 C81 120.5(13) . . ?
F14 C82 C83 119.5(13) . . ?
C81 C82 C83 120.0 . . ?
F13 C83 C84 120.3(11) . . ?
F13 C83 C82 119.7(11) . . ?
C84 C83 C82 120.0 . . ?
F12 C84 C83 117.7(12) . . ?
F12 C84 C85 122.3(12) . . ?
C83 C84 C85 120.0 . . ?
F11 C85 C84 118.7(13) . . ?
F11 C85 C80 121.2(13) . . ?
C84 C85 C80 120.0 . . ?
C87 C86 C91 120.0 . . ?
C87 C86 N13 122.4(17) . . ?
C91 C86 N13 117.6(17) . . ?
C88 C87 C86 120.0 . . ?
C88 C87 C93 120(2) . . ?
C86 C87 C93 120(2) . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 C94 120.1(16) . . ?
C88 C89 C94 119.9(16) . . ?
C89 C90 C91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 C86 120.0 . . ?
C90 C91 C92 122.9(17) . . ?
C86 C91 C92 117.0(17) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C87 C93 H93A 109.5 . . ?
C87 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C87 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C98 O14 C95 109.7(15) . . ?
C98 O14 Cr2 119(2) . . ?
C95 O14 Cr2 130.5(18) . . ?
O14 C95 C96 102.8(16) . . ?
O14 C95 H95A 111.2 . . ?
C96 C95 H95A 111.2 . . ?
O14 C95 H95B 111.2 . . ?
C96 C95 H95B 111.2 . . ?
H95A C95 H95B 109.1 . . ?
C97 C96 C95 100.6(17) . . ?
C97 C96 H96A 111.7 . . ?
C95 C96 H96A 111.7 . . ?
C97 C96 H96B 111.7 . . ?
C95 C96 H96B 111.7 . . ?
H96A C96 H96B 109.4 . . ?
C98 C97 C96 102(3) . . ?
C98 C97 H97A 111.4 . . ?
C96 C97 H97A 111.4 . . ?
C98 C97 H97B 111.4 . . ?
C96 C97 H97B 111.4 . . ?
H97A C97 H97B 109.3 . . ?
O14 C98 C97 103(2) . . ?
O14 C98 H98A 111.2 . . ?
C97 C98 H98A 111.2 . . ?
O14 C98 H98B 111.2 . . ?
C97 C98 H98B 111.2 . . ?
H98A C98 H98B 109.1 . . ?
O12 S2 O13 118.7(14) . . ?
O12 S2 O11 115.9(14) . . ?
O13 S2 O11 114.8(16) . . ?
O12 S2 C99 103.5(16) . . ?
O13 S2 C99 101(2) . . ?
O11 S2 C99 98.2(13) . . ?
S2 O11 Cr2 142.3(15) . . ?
F18 C99 F16 110(2) . . ?
F18 C99 F17 108.5(19) . . ?
F16 C99 F17 108.0(18) . . ?
F18 C99 S2 113(2) . . ?
F16 C99 S2 111.0(17) . . ?
F17 C99 S2 106.3(17) . . ?
N13A Cr2A N11A 95.8(12) . . ?
N13A Cr2A O11A 97.2(8) . . ?
N11A Cr2A O11A 144.2(11) . . ?
N13A Cr2A N12A 98.0(13) . . ?
N11A Cr2A N12A 100.6(8) . . ?
O11A Cr2A N12A 110.4(10) . . ?
N13A Cr2A O14A 178.0(12) . . ?
N11A Cr2A O14A 82.2(11) . . ?
O11A Cr2A O14A 84.1(10) . . ?
N12A Cr2A O14A 83.0(12) . . ?
C86A N13A Cr2A 167.3(18) . . ?
C51A N11A C54A 107.4(12) . . ?
C51A N11A Cr2A 134.6(14) . . ?
C54A N11A Cr2A 117.9(11) . . ?
N11A C51A C52A 108.4(14) . . ?
N11A C51A C60A 123(2) . . ?
C52A C51A C60A 128(2) . . ?
C53A C52A C51A 108.7(12) . . ?
C53A C52A H52A 125.6 . . ?
C51A C52A H52A 125.6 . . ?
C52A C53A C54A 106.4(12) . . ?
C52A C53A H53A 126.8 . . ?
C54A C53A H53A 126.8 . . ?
C55A C54A N11A 126.2(14) . . ?
C55A C54A C53A 124.9(14) . . ?
N11A C54A C53A 108.8(11) . . ?
C54A C55A C56A 131.1(13) . . ?
C54A C55A C80A 116.0(13) . . ?
C56A C55A C80A 112.9(12) . . ?
N12A C56A C57A 109.3(10) . . ?
N12A C56A C55A 126.3(13) . . ?
C57A C56A C55A 124.4(13) . . ?
C58A C57A C56A 107.0(11) . . ?
C58A C57A H57A 126.5 . . ?
C56A C57A H57A 126.5 . . ?
C57A C58A C59A 107.7(12) . . ?
C57A C58A H58A 126.1 . . ?
C59A C58A H58A 126.1 . . ?
N12A C59A C58A 108.2(12) . . ?
N12A C59A C70A 130.4(16) . . ?
C58A C59A C70A 121.3(15) . . ?
C59A N12A C56A 107.7(11) . . ?
C59A N12A Cr2A 135.8(13) . . ?
C56A N12A Cr2A 116.6(11) . . ?
C51A C60A C63A 109(3) . . ?
C51A C60A C61A 110(2) . . ?
C63A C60A C61A 110(2) . . ?
C51A C60A C62A 115(3) . . ?
C63A C60A C62A 104(3) . . ?
C61A C60A C62A 109(2) . . ?
C68A C61A C60A 114(2) . . ?
C68A C61A H61C 108.7 . . ?
C60A C61A H61C 108.7 . . ?
C68A C61A H61D 108.7 . . ?
C60A C61A H61D 108.7 . . ?
H61C C61A H61D 107.6 . . ?
C66A C62A C60A 109(3) . . ?
C66A C62A H62C 110.0 . . ?
C60A C62A H62C 110.0 . . ?
C66A C62A H62D 110.0 . . ?
C60A C62A H62D 110.0 . . ?
H62C C62A H62D 108.4 . . ?
C64A C63A C60A 111(2) . . ?
C64A C63A H63C 109.4 . . ?
C60A C63A H63C 109.4 . . ?
C64A C63A H63D 109.4 . . ?
C60A C63A H63D 109.4 . . ?
H63C C63A H63D 108.0 . . ?
C69A C64A C63A 109.7(19) . . ?
C69A C64A C65A 109.5(16) . . ?
C63A C64A C65A 109(2) . . ?
C69A C64A H64A 109.7 . . ?
C63A C64A H64A 109.7 . . ?
C65A C64A H64A 109.7 . . ?
C66A C65A C64A 108.5(18) . . ?
C66A C65A H65C 110.0 . . ?
C64A C65A H65C 110.0 . . ?
C66A C65A H65D 110.0 . . ?
C64A C65A H65D 110.0 . . ?
H65C C65A H65D 108.4 . . ?
C65A C66A C67A 109.5(18) . . ?
C65A C66A C62A 108(3) . . ?
C67A C66A C62A 115(3) . . ?
C65A C66A H66A 107.9 . . ?
C67A C66A H66A 107.9 . . ?
C62A C66A H66A 107.9 . . ?
C66A C67A C68A 110.8(19) . . ?
C66A C67A H67C 109.5 . . ?
C68A C67A H67C 109.5 . . ?
C66A C67A H67D 109.5 . . ?
C68A C67A H67D 109.5 . . ?
H67C C67A H67D 108.1 . . ?
C61A C68A C67A 107(2) . . ?
C61A C68A C69A 107.0(18) . . ?
C67A C68A C69A 108.1(16) . . ?
C61A C68A H68A 111.5 . . ?
C67A C68A H68A 111.5 . . ?
C69A C68A H68A 111.5 . . ?
C64A C69A C68A 111.7(16) . . ?
C64A C69A H69C 109.3 . . ?
C68A C69A H69C 109.3 . . ?
C64A C69A H69D 109.3 . . ?
C68A C69A H69D 109.3 . . ?
H69C C69A H69D 107.9 . . ?
C59A C70A C73A 108.3(19) . . ?
C59A C70A C71A 112(2) . . ?
C73A C70A C71A 111.4(15) . . ?
C59A C70A C72A 109.6(15) . . ?
C73A C70A C72A 107.9(13) . . ?
C71A C70A C72A 108.0(14) . . ?
C76A C71A C70A 109.1(14) . . ?
C76A C71A H71C 109.9 . . ?
C70A C71A H71C 109.9 . . ?
C76A C71A H71D 109.9 . . ?
C70A C71A H71D 109.9 . . ?
H71C C71A H71D 108.3 . . ?
C70A C72A C78A 110.6(12) . . ?
C70A C72A H72C 109.5 . . ?
C78A C72A H72C 109.5 . . ?
C70A C72A H72D 109.5 . . ?
C78A C72A H72D 109.5 . . ?
H72C C72A H72D 108.1 . . ?
C74A C73A C70A 110.2(14) . . ?
C74A C73A H73C 109.6 . . ?
C70A C73A H73C 109.6 . . ?
C74A C73A H73D 109.6 . . ?
C70A C73A H73D 109.6 . . ?
H73C C73A H73D 108.1 . . ?
C79A C74A C73A 109.5(15) . . ?
C79A C74A C75A 107.7(16) . . ?
C73A C74A C75A 109.8(18) . . ?
C79A C74A H74A 109.9 . . ?
C73A C74A H74A 109.9 . . ?
C75A C74A H74A 109.9 . . ?
C76A C75A C74A 113.0(17) . . ?
C76A C75A H75C 109.0 . . ?
C74A C75A H75C 109.0 . . ?
C76A C75A H75D 109.0 . . ?
C74A C75A H75D 109.0 . . ?
H75C C75A H75D 107.8 . . ?
C75A C76A C71A 109.7(15) . . ?
C75A C76A C77A 107.6(15) . . ?
C71A C76A C77A 110.5(15) . . ?
C75A C76A H76A 109.7 . . ?
C71A C76A H76A 109.7 . . ?
C77A C76A H76A 109.7 . . ?
C76A C77A C78A 109.2(14) . . ?
C76A C77A H77C 109.8 . . ?
C78A C77A H77C 109.8 . . ?
C76A C77A H77D 109.8 . . ?
C78A C77A H77D 109.8 . . ?
H77C C77A H77D 108.3 . . ?
C77A C78A C79A 111.0(15) . . ?
C77A C78A C72A 106.3(14) . . ?
C79A C78A C72A 109.6(14) . . ?
C77A C78A H78A 110.0 . . ?
C79A C78A H78A 110.0 . . ?
C72A C78A H78A 110.0 . . ?
C74A C79A C78A 109.3(13) . . ?
C74A C79A H79C 109.8 . . ?
C78A C79A H79C 109.8 . . ?
C74A C79A H79D 109.8 . . ?
C78A C79A H79D 109.8 . . ?
H79C C79A H79D 108.3 . . ?
C81A C80A C85A 120.0 . . ?
C81A C80A C55A 120.5(7) . . ?
C85A C80A C55A 119.5(7) . . ?
F15A C81A C82A 120.2(9) . . ?
F15A C81A C80A 119.8(9) . . ?
C82A C81A C80A 120.0 . . ?
F14A C82A C83A 120.3(8) . . ?
F14A C82A C81A 119.6(8) . . ?
C83A C82A C81A 120.0 . . ?
F13A C83A C82A 120.5(7) . . ?
F13A C83A C84A 119.5(7) . . ?
C82A C83A C84A 120.0 . . ?
F12A C84A C83A 120.4(8) . . ?
F12A C84A C85A 119.5(8) . . ?
C83A C84A C85A 120.0 . . ?
F11A C85A C84A 118.6(8) . . ?
F11A C85A C80A 121.3(8) . . ?
C84A C85A C80A 120.0 . . ?
N13A C86A C87A 119.4(11) . . ?
N13A C86A C91A 120.5(11) . . ?
C87A C86A C91A 120.0 . . ?
C86A C87A C88A 120.0 . . ?
C86A C87A C93A 120.4(14) . . ?
C88A C87A C93A 119.6(14) . . ?
C87A C88A C89A 120.0 . . ?
C87A C88A H88A 120.0 . . ?
C89A C88A H88A 120.0 . . ?
C90A C89A C88A 120.0 . . ?
C90A C89A C94A 122.2(11) . . ?
C88A C89A C94A 117.8(10) . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C90A C91A C86A 120.0 . . ?
C90A C91A C92A 117.8(11) . . ?
C86A C91A C92A 122.1(11) . . ?
C91A C92A H92D 109.5 . . ?
C91A C92A H92E 109.5 . . ?
H92D C92A H92E 109.5 . . ?
C91A C92A H92F 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C87A C93A H93D 109.5 . . ?
C87A C93A H93E 109.5 . . ?
H93D C93A H93E 109.5 . . ?
C87A C93A H93F 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
C89A C94A H94D 109.5 . . ?
C89A C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C89A C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C98A O14A C95A 108.2(12) . . ?
C98A O14A Cr2A 128.3(13) . . ?
C95A O14A Cr2A 123.5(13) . . ?
O14A C95A C96A 104.6(11) . . ?
O14A C95A H95C 110.8 . . ?
C96A C95A H95C 110.8 . . ?
O14A C95A H95D 110.8 . . ?
C96A C95A H95D 110.8 . . ?
H95C C95A H95D 108.9 . . ?
C97A C96A C95A 103.7(14) . . ?
C97A C96A H96C 111.0 . . ?
C95A C96A H96C 111.0 . . ?
C97A C96A H96D 111.0 . . ?
C95A C96A H96D 111.0 . . ?
H96C C96A H96D 109.0 . . ?
C96A C97A C98A 106.4(17) . . ?
C96A C97A H97C 110.4 . . ?
C98A C97A H97C 110.4 . . ?
C96A C97A H97D 110.4 . . ?
C98A C97A H97D 110.4 . . ?
H97C C97A H97D 108.6 . . ?
O14A C98A C97A 106.1(12) . . ?
O14A C98A H98C 110.5 . . ?
C97A C98A H98C 110.5 . . ?
O14A C98A H98D 110.5 . . ?
C97A C98A H98D 110.5 . . ?
H98C C98A H98D 108.7 . . ?
O12A S2A O13A 117.5(12) . . ?
O12A S2A O11A 114.9(11) . . ?
O13A S2A O11A 111.2(12) . . ?
O12A S2A C99A 105.9(13) . . ?
O13A S2A C99A 104.9(14) . . ?
O11A S2A C99A 100.1(11) . . ?
S2A O11A Cr2A 136.4(11) . . ?
F18A C99A F16A 109.7(18) . . ?
F18A C99A F17A 107.8(16) . . ?
F16A C99A F17A 107.5(16) . . ?
F18A C99A S2A 111.6(16) . . ?
F16A C99A S2A 109.2(16) . . ?
F17A C99A S2A 110.9(15) . . ?

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
N1 Cr1 N3 C36 100(6) . . . . ?
O1 Cr1 N3 C36 -116(6) . . . . ?
N2 Cr1 N3 C36 -3(7) . . . . ?
C4 N1 C1 C2 -5(2) . . . . ?
Cr1 N1 C1 C2 174.7(13) . . . . ?
C4 N1 C1 C10 176(2) . . . . ?
Cr1 N1 C1 C10 -5(4) . . . . ?
N1 C1 C2 C3 5(3) . . . . ?
C10 C1 C2 C3 -175(2) . . . . ?
C1 C2 C3 C4 -4(2) . . . . ?
C1 N1 C4 C5 -174(2) . . . . ?
Cr1 N1 C4 C5 7(3) . . . . ?
C1 N1 C4 C3 2(2) . . . . ?
Cr1 N1 C4 C3 -177.0(11) . . . . ?
C2 C3 C4 C5 176.9(19) . . . . ?
C2 C3 C4 N1 1(2) . . . . ?
N1 C4 C5 C6 2(4) . . . . ?
C3 C4 C5 C6 -173(3) . . . . ?
N1 C4 C5 C30 -178.5(16) . . . . ?
C3 C4 C5 C30 6(3) . . . . ?
C4 C5 C6 N2 -2(6) . . . . ?
C30 C5 C6 N2 179(3) . . . . ?
C4 C5 C6 C7 170(4) . . . . ?
C30 C5 C6 C7 -9(5) . . . . ?
N2 C6 C7 C8 5(12) . . . . ?
C5 C6 C7 C8 -169(12) . . . . ?
C6 C7 C8 C9 -1(19) . . . . ?
C7 C8 C9 N2 -3(19) . . . . ?
C7 C8 C9 C20 -173(9) . . . . ?
C8 C9 N2 C6 6(11) . . . . ?
C20 C9 N2 C6 175(2) . . . . ?
C8 C9 N2 Cr1 178(11) . . . . ?
C20 C9 N2 Cr1 -14(3) . . . . ?
C7 C6 N2 C9 -7(4) . . . . ?
C5 C6 N2 C9 167(3) . . . . ?
C7 C6 N2 Cr1 179(3) . . . . ?
C5 C6 N2 Cr1 -7(4) . . . . ?
N1 C1 C10 C13 149(2) . . . . ?
C2 C1 C10 C13 -31(3) . . . . ?
N1 C1 C10 C12 -94(3) . . . . ?
C2 C1 C10 C12 86(3) . . . . ?
N1 C1 C10 C11 29(3) . . . . ?
C2 C1 C10 C11 -151(3) . . . . ?
C1 C10 C11 C16 -179(2) . . . . ?
C13 C10 C11 C16 60(3) . . . . ?
C12 C10 C11 C16 -56(3) . . . . ?
C1 C10 C12 C18 -178.5(14) . . . . ?
C13 C10 C12 C18 -60.4(18) . . . . ?
C11 C10 C12 C18 55(2) . . . . ?
C1 C10 C13 C14 178.9(16) . . . . ?
C12 C10 C13 C14 61.0(18) . . . . ?
C11 C10 C13 C14 -56(2) . . . . ?
C10 C13 C14 C15 58.7(18) . . . . ?
C10 C13 C14 C19 -61.5(17) . . . . ?
C13 C14 C15 C16 -63(2) . . . . ?
C19 C14 C15 C16 55(2) . . . . ?
C14 C15 C16 C17 -54(3) . . . . ?
C14 C15 C16 C11 63(2) . . . . ?
C10 C11 C16 C15 -63(3) . . . . ?
C10 C11 C16 C17 57(3) . . . . ?
C15 C16 C17 C18 57(2) . . . . ?
C11 C16 C17 C18 -59(2) . . . . ?
C16 C17 C18 C12 60.7(19) . . . . ?
C16 C17 C18 C19 -59(2) . . . . ?
C10 C12 C18 C17 -57.8(18) . . . . ?
C10 C12 C18 C19 61.8(18) . . . . ?
C15 C14 C19 C18 -58.2(17) . . . . ?
C13 C14 C19 C18 60.8(16) . . . . ?
C17 C18 C19 C14 59.3(19) . . . . ?
C12 C18 C19 C14 -61.7(17) . . . . ?
N2 C9 C20 C23 50(2) . . . . ?
C8 C9 C20 C23 -143(13) . . . . ?
N2 C9 C20 C22 170.0(17) . . . . ?
C8 C9 C20 C22 -23(13) . . . . ?
N2 C9 C20 C21 -72(2) . . . . ?
C8 C9 C20 C21 95(13) . . . . ?
C9 C20 C21 C26 -178.2(14) . . . . ?
C23 C20 C21 C26 57(2) . . . . ?
C22 C20 C21 C26 -59(2) . . . . ?
C9 C20 C22 C28 179.3(17) . . . . ?
C23 C20 C22 C28 -58(2) . . . . ?
C21 C20 C22 C28 58(2) . . . . ?
C9 C20 C23 C24 177.9(17) . . . . ?
C22 C20 C23 C24 58(2) . . . . ?
C21 C20 C23 C24 -58(2) . . . . ?
C20 C23 C24 C29 -60(3) . . . . ?
C20 C23 C24 C25 59(2) . . . . ?
C29 C24 C25 C26 53(2) . . . . ?
C23 C24 C25 C26 -63(2) . . . . ?
C24 C25 C26 C27 -54(2) . . . . ?
C24 C25 C26 C21 63(2) . . . . ?
C20 C21 C26 C25 -59(2) . . . . ?
C20 C21 C26 C27 60(2) . . . . ?
C25 C26 C27 C28 57(3) . . . . ?
C21 C26 C27 C28 -59(2) . . . . ?
C26 C27 C28 C29 -57(2) . . . . ?
C26 C27 C28 C22 58(2) . . . . ?
C20 C22 C28 C27 -58(2) . . . . ?
C20 C22 C28 C29 60(2) . . . . ?
C25 C24 C29 C28 -52(2) . . . . ?
C23 C24 C29 C28 62(2) . . . . ?
C27 C28 C29 C24 55(2) . . . . ?
C22 C28 C29 C24 -62(2) . . . . ?
C4 C5 C30 C31 84.6(19) . . . . ?
C6 C5 C30 C31 -96(2) . . . . ?
C4 C5 C30 C35 -94.8(18) . . . . ?
C6 C5 C30 C35 85(2) . . . . ?
C35 C30 C31 F5 178.6(17) . . . . ?
C5 C30 C31 F5 -1(2) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C5 C30 C31 C32 -179.4(17) . . . . ?
F5 C31 C32 F4 0.0(19) . . . . ?
C30 C31 C32 F4 178.7(15) . . . . ?
F5 C31 C32 C33 -178.7(16) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
F4 C32 C33 F3 4(2) . . . . ?
C31 C32 C33 F3 -177(2) . . . . ?
F4 C32 C33 C34 -178.7(15) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
F3 C33 C34 F2 -2(2) . . . . ?
C32 C33 C34 F2 -178.7(16) . . . . ?
F3 C33 C34 C35 177(2) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
F2 C34 C35 F1 -2(2) . . . . ?
C33 C34 C35 F1 179.7(17) . . . . ?
F2 C34 C35 C30 178.6(17) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 F1 -179.6(18) . . . . ?
C5 C30 C35 F1 0(2) . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C5 C30 C35 C34 179.4(17) . . . . ?
Cr1 N3 C36 C37 134(6) . . . . ?
Cr1 N3 C36 C41 -46(7) . . . . ?
N3 C36 C37 C38 -180.0(17) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
N3 C36 C37 C43 -1(2) . . . . ?
C41 C36 C37 C43 179.2(17) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C43 C37 C38 C39 -179.3(17) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 C44 180(3) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C44 C39 C40 C41 -180(3) . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C39 C40 C41 C42 -177(2) . . . . ?
N3 C36 C41 C40 180.0(17) . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
N3 C36 C41 C42 -3(2) . . . . ?
C37 C36 C41 C42 177(2) . . . . ?
C48 O4 C45 C46 6(3) . . . . ?
Cr1 O4 C45 C46 -179.7(18) . . . . ?
O4 C45 C46 C47 8(3) . . . . ?
C45 C46 C47 C48 -20(4) . . . . ?
C45 O4 C48 C47 -18(4) . . . . ?
Cr1 O4 C48 C47 167(2) . . . . ?
C46 C47 C48 O4 23(4) . . . . ?
O3 S1 O1 Cr1 32.6(19) . . . . ?
O2 S1 O1 Cr1 -103.2(17) . . . . ?
C49 S1 O1 Cr1 146.9(15) . . . . ?
O3 S1 C49 F8 -176.7(15) . . . . ?
O2 S1 C49 F8 -53.9(17) . . . . ?
O1 S1 C49 F8 60.0(16) . . . . ?
O3 S1 C49 F7 55.1(16) . . . . ?
O2 S1 C49 F7 178.0(15) . . . . ?
O1 S1 C49 F7 -68.1(16) . . . . ?
O3 S1 C49 F6 -59.6(14) . . . . ?
O2 S1 C49 F6 63.3(14) . . . . ?
O1 S1 C49 F6 177.2(12) . . . . ?
N1A Cr1A N3A C36A 103(10) . . . . ?
O1A Cr1A N3A C36A -125(10) . . . . ?
N2A Cr1A N3A C36A 3(10) . . . . ?
C4A N1A C1A C2A 1(4) . . . . ?
Cr1A N1A C1A C2A 174.9(19) . . . . ?
C4A N1A C1A C10A -179(3) . . . . ?
Cr1A N1A C1A C10A -5(5) . . . . ?
N1A C1A C2A C3A 0(4) . . . . ?
C10A C1A C2A C3A 180(3) . . . . ?
C1A C2A C3A C4A -1(3) . . . . ?
C2A C3A C4A C5A 177(3) . . . . ?
C2A C3A C4A N1A 2(3) . . . . ?
C1A N1A C4A C5A -177(3) . . . . ?
Cr1A N1A C4A C5A 9(4) . . . . ?
C1A N1A C4A C3A -2(3) . . . . ?
Cr1A N1A C4A C3A -176.8(17) . . . . ?
C3A C4A C5A C6A -174(4) . . . . ?
N1A C4A C5A C6A 0(6) . . . . ?
C3A C4A C5A C30A 7(4) . . . . ?
N1A C4A C5A C30A -180(2) . . . . ?
C4A C5A C6A N2A 0(7) . . . . ?
C30A C5A C6A N2A 179(4) . . . . ?
C4A C5A C6A C7A 174(5) . . . . ?
C30A C5A C6A C7A -7(7) . . . . ?
N2A C6A C7A C8A -5(16) . . . . ?
C5A C6A C7A C8A -179(15) . . . . ?
C6A C7A C8A C9A -3(23) . . . . ?
C7A C8A C9A N2A 9(24) . . . . ?
C7A C8A C9A C20A 173(10) . . . . ?
C8A C9A N2A C6A -12(14) . . . . ?
C20A C9A N2A C6A -175(3) . . . . ?
C8A C9A N2A Cr1A -176(14) . . . . ?
C20A C9A N2A Cr1A 20(3) . . . . ?
C5A C6A N2A C9A -175(4) . . . . ?
C7A C6A N2A C9A 10(6) . . . . ?
C5A C6A N2A Cr1A -8(6) . . . . ?
C7A C6A N2A Cr1A 178(4) . . . . ?
N1A C1A C10A C12A -70(4) . . . . ?
C2A C1A C10A C12A 110(3) . . . . ?
N1A C1A C10A C13A 172(3) . . . . ?
C2A C1A C10A C13A -8(4) . . . . ?
N1A C1A C10A C11A 52(4) . . . . ?
C2A C1A C10A C11A -128(4) . . . . ?
C1A C10A C11A C16A 179(3) . . . . ?
C12A C10A C11A C16A -60(4) . . . . ?
C13A C10A C11A C16A 59(4) . . . . ?
C1A C10A C12A C18A 180(2) . . . . ?
C13A C10A C12A C18A -62(3) . . . . ?
C11A C10A C12A C18A 59(3) . . . . ?
C1A C10A C13A C14A 177(3) . . . . ?
C12A C10A C13A C14A 59(3) . . . . ?
C11A C10A C13A C14A -63(4) . . . . ?
C10A C13A C14A C19A -59(3) . . . . ?
C10A C13A C14A C15A 60(3) . . . . ?
C19A C14A C15A C16A 63(3) . . . . ?
C13A C14A C15A C16A -56(3) . . . . ?
C14A C15A C16A C17A -64(4) . . . . ?
C14A C15A C16A C11A 60(4) . . . . ?
C10A C11A C16A C15A -60(4) . . . . ?
C10A C11A C16A C17A 62(4) . . . . ?
C15A C16A C17A C18A 63(3) . . . . ?
C11A C16A C17A C18A -64(3) . . . . ?
C16A C17A C18A C19A -56(3) . . . . ?
C16A C17A C18A C12A 56(3) . . . . ?
C10A C12A C18A C17A -53(3) . . . . ?
C10A C12A C18A C19A 61(3) . . . . ?
C15A C14A C19A C18A -57(3) . . . . ?
C13A C14A C19A C18A 62(3) . . . . ?
C17A C18A C19A C14A 52(3) . . . . ?
C12A C18A C19A C14A -61(3) . . . . ?
N2A C9A C20A C22A 98(2) . . . . ?
C8A C9A C20A C22A -63(17) . . . . ?
N2A C9A C20A C23A -24(3) . . . . ?
C8A C9A C20A C23A 176(17) . . . . ?
N2A C9A C20A C21A -144.5(19) . . . . ?
C8A C9A C20A C21A 55(17) . . . . ?
C9A C20A C21A C26A -179.5(14) . . . . ?
C22A C20A C21A C26A -61.1(19) . . . . ?
C23A C20A C21A C26A 56(2) . . . . ?
C9A C20A C22A C28A 172.6(14) . . . . ?
C23A C20A C22A C28A -61.4(19) . . . . ?
C21A C20A C22A C28A 55.7(19) . . . . ?
C9A C20A C23A C24A 178.6(16) . . . . ?
C22A C20A C23A C24A 56(2) . . . . ?
C21A C20A C23A C24A -61(2) . . . . ?
C20A C23A C24A C29A -56(2) . . . . ?
C20A C23A C24A C25A 63(2) . . . . ?
C29A C24A C25A C26A 63(2) . . . . ?
C23A C24A C25A C26A -59(2) . . . . ?
C24A C25A C26A C27A -62(2) . . . . ?
C24A C25A C26A C21A 57(2) . . . . ?
C20A C21A C26A C27A 64(2) . . . . ?
C20A C21A C26A C25A -56(2) . . . . ?
C25A C26A C27A C28A 61(2) . . . . ?
C21A C26A C27A C28A -62(2) . . . . ?
C26A C27A C28A C29A -59(2) . . . . ?
C26A C27A C28A C22A 57(2) . . . . ?
C20A C22A C28A C29A 63(2) . . . . ?
C20A C22A C28A C27A -54(2) . . . . ?
C23A C24A C29A C28A 57(2) . . . . ?
C25A C24A C29A C28A -63(2) . . . . ?
C27A C28A C29A C24A 60(2) . . . . ?
C22A C28A C29A C24A -58(2) . . . . ?
C4A C5A C30A C31A 83(3) . . . . ?
C6A C5A C30A C31A -96(3) . . . . ?
C4A C5A C30A C35A -96(3) . . . . ?
C6A C5A C30A C35A 85(3) . . . . ?
C35A C30A C31A F5A 179(2) . . . . ?
C5A C30A C31A F5A 0(3) . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
C5A C30A C31A C32A -179(2) . . . . ?
F5A C31A C32A F4A 1(3) . . . . ?
C30A C31A C32A F4A -180(2) . . . . ?
F5A C31A C32A C33A -179(2) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
F4A C32A C33A F3A -1(3) . . . . ?
C31A C32A C33A F3A 179(3) . . . . ?
F4A C32A C33A C34A 180(2) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
F3A C33A C34A F2A 1(3) . . . . ?
C32A C33A C34A F2A -180(2) . . . . ?
F3A C33A C34A C35A -179(3) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
F2A C34A C35A F1A -3(3) . . . . ?
C33A C34A C35A F1A 177(2) . . . . ?
F2A C34A C35A C30A 180(2) . . . . ?
C33A C34A C35A C30A 0.0 . . . . ?
C31A C30A C35A F1A -177(2) . . . . ?
C5A C30A C35A F1A 2(3) . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
C5A C30A C35A C34A 179(2) . . . . ?
Cr1A N3A C36A C37A 135(9) . . . . ?
Cr1A N3A C36A C41A -46(10) . . . . ?
N3A C36A C37A C38A 179(2) . . . . ?
C41A C36A C37A C38A 0.0 . . . . ?
N3A C36A C37A C43A -3(3) . . . . ?
C41A C36A C37A C43A 177(2) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C43A C37A C38A C39A -177(2) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C37A C38A C39A C44A 179(3) . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C44A C39A C40A C41A -179(3) . . . . ?
C39A C40A C41A C36A 0.0 . . . . ?
C39A C40A C41A C42A 173(3) . . . . ?
N3A C36A C41A C40A -179(2) . . . . ?
C37A C36A C41A C40A 0.0 . . . . ?
N3A C36A C41A C42A 8(3) . . . . ?
C37A C36A C41A C42A -173(3) . . . . ?
C48A O4A C45A C46A 20(4) . . . . ?
Cr1A O4A C45A C46A -162(2) . . . . ?
O4A C45A C46A C47A -35(3) . . . . ?
C45A C46A C47A C48A 36(4) . . . . ?
C45A O4A C48A C47A 4(5) . . . . ?
Cr1A O4A C48A C47A -175(3) . . . . ?
C46A C47A C48A O4A -25(5) . . . . ?
O3A S1A O1A Cr1A 72(3) . . . . ?
O2A S1A O1A Cr1A -66(3) . . . . ?
C49A S1A O1A Cr1A 180(2) . . . . ?
O3A S1A C49A F8A 177(2) . . . . ?
O2A S1A C49A F8A -56(3) . . . . ?
O1A S1A C49A F8A 66(2) . . . . ?
O3A S1A C49A F7A 54(2) . . . . ?
O2A S1A C49A F7A -179(2) . . . . ?
O1A S1A C49A F7A -57(2) . . . . ?
O3A S1A C49A F6A -62(2) . . . . ?
O2A S1A C49A F6A 64(2) . . . . ?
O1A S1A C49A F6A -174(2) . . . . ?
O11 Cr2 N13 C86 -139(11) . . . . ?
N11 Cr2 N13 C86 82(11) . . . . ?
N12 Cr2 N13 C86 -20(11) . . . . ?
C54 N11 C51 C52 -7(8) . . . . ?
Cr2 N11 C51 C52 167(5) . . . . ?
C54 N11 C51 C60 179(7) . . . . ?
Cr2 N11 C51 C60 -7(13) . . . . ?
N11 C51 C52 C53 9(7) . . . . ?
C60 C51 C52 C53 -176(6) . . . . ?
C51 C52 C53 C54 -7(5) . . . . ?
C51 N11 C54 C55 -174(6) . . . . ?
Cr2 N11 C54 C55 10(7) . . . . ?
C51 N11 C54 C53 3(7) . . . . ?
Cr2 N11 C54 C53 -173(3) . . . . ?
C52 C53 C54 N11 3(5) . . . . ?
C52 C53 C54 C55 -180(4) . . . . ?
N11 C54 C55 C56 -2(8) . . . . ?
C53 C54 C55 C56 -179(3) . . . . ?
N11 C54 C55 C80 179(5) . . . . ?
C53 C54 C55 C80 3(5) . . . . ?
C54 C55 C56 N12 9(5) . . . . ?
C80 C55 C56 N12 -173(3) . . . . ?
C54 C55 C56 C57 174(4) . . . . ?
C80 C55 C56 C57 -7(3) . . . . ?
N12 C56 C57 C58 -6(3) . . . . ?
C55 C56 C57 C58 -173(2) . . . . ?
C56 C57 C58 C59 9(4) . . . . ?
C57 C58 C59 N12 -9(6) . . . . ?
C57 C58 C59 C70 178(6) . . . . ?
C58 C59 N12 C56 6(7) . . . . ?
C70 C59 N12 C56 178(6) . . . . ?
C58 C59 N12 Cr2 -164(4) . . . . ?
C70 C59 N12 Cr2 9(11) . . . . ?
C57 C56 N12 C59 0(5) . . . . ?
C55 C56 N12 C59 167(4) . . . . ?
C57 C56 N12 Cr2 172(2) . . . . ?
C55 C56 N12 Cr2 -21(5) . . . . ?
N11 C51 C60 C63 -94(8) . . . . ?
C52 C51 C60 C63 93(7) . . . . ?
N11 C51 C60 C61 148(7) . . . . ?
C52 C51 C60 C61 -25(8) . . . . ?
N11 C51 C60 C62 34(10) . . . . ?
C52 C51 C60 C62 -138(6) . . . . ?
C51 C60 C61 C68 -180(4) . . . . ?
C63 C60 C61 C68 61(3) . . . . ?
C62 C60 C61 C68 -60(4) . . . . ?
C51 C60 C62 C66 -173(5) . . . . ?
C63 C60 C62 C66 -48(5) . . . . ?
C61 C60 C62 C66 69(4) . . . . ?
C51 C60 C63 C64 177(3) . . . . ?
C61 C60 C63 C64 -63(3) . . . . ?
C62 C60 C63 C64 50(3) . . . . ?
C60 C63 C64 C65 -56(3) . . . . ?
C60 C63 C64 C69 62(3) . . . . ?
C63 C64 C65 C66 61(3) . . . . ?
C69 C64 C65 C66 -57(3) . . . . ?
C64 C65 C66 C67 58(4) . . . . ?
C64 C65 C66 C62 -58(3) . . . . ?
C60 C62 C66 C65 51(4) . . . . ?
C60 C62 C66 C67 -71(4) . . . . ?
C65 C66 C67 C68 -58(4) . . . . ?
C62 C66 C67 C68 64(4) . . . . ?
C66 C67 C68 C69 58(3) . . . . ?
C66 C67 C68 C61 -62(3) . . . . ?
C60 C61 C68 C67 60(3) . . . . ?
C60 C61 C68 C69 -59(3) . . . . ?
C67 C68 C69 C64 -62(3) . . . . ?
C61 C68 C69 C64 59(3) . . . . ?
C63 C64 C69 C68 -59(3) . . . . ?
C65 C64 C69 C68 61(3) . . . . ?
N12 C59 C70 C73 -8(9) . . . . ?
C58 C59 C70 C73 163(5) . . . . ?
N12 C59 C70 C72 115(7) . . . . ?
C58 C59 C70 C72 -73(7) . . . . ?
N12 C59 C70 C71 -130(6) . . . . ?
C58 C59 C70 C71 41(8) . . . . ?
C59 C70 C71 C76 -178(3) . . . . ?
C73 C70 C71 C76 54(4) . . . . ?
C72 C70 C71 C76 -62(3) . . . . ?
C59 C70 C72 C78 171(3) . . . . ?
C73 C70 C72 C78 -58(3) . . . . ?
C71 C70 C72 C78 58(3) . . . . ?
C59 C70 C73 C74 -178(4) . . . . ?
C72 C70 C73 C74 57(3) . . . . ?
C71 C70 C73 C74 -58(3) . . . . ?
C70 C73 C74 C79 -60(3) . . . . ?
C70 C73 C74 C75 62(3) . . . . ?
C79 C74 C75 C76 52(3) . . . . ?
C73 C74 C75 C76 -62(3) . . . . ?
C74 C75 C76 C77 -53(3) . . . . ?
C74 C75 C76 C71 62(3) . . . . ?
C70 C71 C76 C77 64(3) . . . . ?
C70 C71 C76 C75 -57(4) . . . . ?
C75 C76 C77 C78 53(3) . . . . ?
C71 C76 C77 C78 -65(3) . . . . ?
C76 C77 C78 C79 -50(3) . . . . ?
C76 C77 C78 C72 63(3) . . . . ?
C70 C72 C78 C79 61(3) . . . . ?
C70 C72 C78 C77 -57(3) . . . . ?
C75 C74 C79 C78 -50(3) . . . . ?
C73 C74 C79 C78 65(3) . . . . ?
C77 C78 C79 C74 48(3) . . . . ?
C72 C78 C79 C74 -66(3) . . . . ?
C54 C55 C80 C81 87(3) . . . . ?
C56 C55 C80 C81 -92(2) . . . . ?
C54 C55 C80 C85 -94(3) . . . . ?
C56 C55 C80 C85 87(2) . . . . ?
C85 C80 C81 F15 -178(2) . . . . ?
C55 C80 C81 F15 0(2) . . . . ?
C85 C80 C81 C82 0.0 . . . . ?
C55 C80 C81 C82 178.6(18) . . . . ?
F15 C81 C82 F14 -1(2) . . . . ?
C80 C81 C82 F14 -180(2) . . . . ?
F15 C81 C82 C83 178(2) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
F14 C82 C83 F13 -1(3) . . . . ?
C81 C82 C83 F13 179(2) . . . . ?
F14 C82 C83 C84 180(2) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
F13 C83 C84 F12 3(3) . . . . ?
C82 C83 C84 F12 -177.3(19) . . . . ?
F13 C83 C84 C85 -179(2) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
F12 C84 C85 F11 -1(2) . . . . ?
C83 C84 C85 F11 -178(2) . . . . ?
F12 C84 C85 C80 177(2) . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C81 C80 C85 F11 178(2) . . . . ?
C55 C80 C85 F11 -1(2) . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
C55 C80 C85 C84 -178.6(18) . . . . ?
Cr2 N13 C86 C87 -28(12) . . . . ?
Cr2 N13 C86 C91 153(10) . . . . ?
C91 C86 C87 C88 0.0 . . . . ?
N13 C86 C87 C88 -178(3) . . . . ?
C91 C86 C87 C93 -179(3) . . . . ?
N13 C86 C87 C93 3(4) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C93 C87 C88 C89 179(3) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C87 C88 C89 C94 180(3) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C94 C89 C90 C91 -180(3) . . . . ?
C89 C90 C91 C86 0.0 . . . . ?
C89 C90 C91 C92 -176(3) . . . . ?
C87 C86 C91 C90 0.0 . . . . ?
N13 C86 C91 C90 178(3) . . . . ?
C87 C86 C91 C92 176(2) . . . . ?
N13 C86 C91 C92 -6(3) . . . . ?
C98 O14 C95 C96 -14(6) . . . . ?
Cr2 O14 C95 C96 173(3) . . . . ?
O14 C95 C96 C97 37(3) . . . . ?
C95 C96 C97 C98 -47(4) . . . . ?
C95 O14 C98 C97 -15(8) . . . . ?
Cr2 O14 C98 C97 159(4) . . . . ?
C96 C97 C98 O14 38(7) . . . . ?
O12 S2 O11 Cr2 43(4) . . . . ?
O13 S2 O11 Cr2 -101(3) . . . . ?
C99 S2 O11 Cr2 152(3) . . . . ?
O12 S2 C99 F18 175.8(19) . . . . ?
O13 S2 C99 F18 -61(2) . . . . ?
O11 S2 C99 F18 57(2) . . . . ?
O12 S2 C99 F16 52.0(19) . . . . ?
O13 S2 C99 F16 175.4(18) . . . . ?
O11 S2 C99 F16 -67(2) . . . . ?
O12 S2 C99 F17 -65.2(18) . . . . ?
O13 S2 C99 F17 58.2(19) . . . . ?
O11 S2 C99 F17 175.6(18) . . . . ?
N11A Cr2A N13A C86A 112(7) . . . . ?
O11A Cr2A N13A C86A -101(7) . . . . ?
N12A Cr2A N13A C86A 11(7) . . . . ?
C54A N11A C51A C52A 3(5) . . . . ?
Cr2A N11A C51A C52A 179(3) . . . . ?
C54A N11A C51A C60A 175(5) . . . . ?
Cr2A N11A C51A C60A -9(8) . . . . ?
N11A C51A C52A C53A -4(5) . . . . ?
C60A C51A C52A C53A -175(5) . . . . ?
C51A C52A C53A C54A 3(4) . . . . ?
C51A N11A C54A C55A -178(4) . . . . ?
Cr2A N11A C54A C55A 6(5) . . . . ?
C51A N11A C54A C53A -2(4) . . . . ?
Cr2A N11A C54A C53A -178(2) . . . . ?
C52A C53A C54A C55A 175(3) . . . . ?
C52A C53A C54A N11A -1(3) . . . . ?
N11A C54A C55A C56A 4(5) . . . . ?
C53A C54A C55A C56A -171(2) . . . . ?
N11A C54A C55A C80A -177(3) . . . . ?
C53A C54A C55A C80A 7(3) . . . . ?
C54A C55A C56A N12A -4(3) . . . . ?
C80A C55A C56A N12A 177(2) . . . . ?
C54A C55A C56A C57A 172(2) . . . . ?
C80A C55A C56A C57A -6.5(19) . . . . ?
N12A C56A C57A C58A 3(2) . . . . ?
C55A C56A C57A C58A -174.1(13) . . . . ?
C56A C57A C58A C59A -4(3) . . . . ?
C57A C58A C59A N12A 4(4) . . . . ?
C57A C58A C59A C70A -178(3) . . . . ?
C58A C59A N12A C56A -2(4) . . . . ?
C70A C59A N12A C56A 180(4) . . . . ?
C58A C59A N12A Cr2A -180(3) . . . . ?
C70A C59A N12A Cr2A 2(8) . . . . ?
C57A C56A N12A C59A -1(4) . . . . ?
C55A C56A N12A C59A 176(3) . . . . ?
C57A C56A N12A Cr2A 177.8(16) . . . . ?
C55A C56A N12A Cr2A -5(3) . . . . ?
N11A C51A C60A C63A -79(5) . . . . ?
C52A C51A C60A C63A 90(6) . . . . ?
N11A C51A C60A C61A 161(5) . . . . ?
C52A C51A C60A C61A -30(7) . . . . ?
N11A C51A C60A C62A 37(6) . . . . ?
C52A C51A C60A C62A -154(5) . . . . ?
C51A C60A C61A C68A 174(3) . . . . ?
C63A C60A C61A C68A 54(3) . . . . ?
C62A C60A C61A C68A -58(3) . . . . ?
C51A C60A C62A C66A 176(3) . . . . ?
C63A C60A C62A C66A -64(3) . . . . ?
C61A C60A C62A C66A 52(3) . . . . ?
C51A C60A C63A C64A -174(2) . . . . ?
C61A C60A C63A C64A -53(3) . . . . ?
C62A C60A C63A C64A 62(3) . . . . ?
C60A C63A C64A C69A 58(2) . . . . ?
C60A C63A C64A C65A -61(2) . . . . ?
C69A C64A C65A C66A -60(3) . . . . ?
C63A C64A C65A C66A 60(3) . . . . ?
C64A C65A C66A C67A 63(3) . . . . ?
C64A C65A C66A C62A -63(3) . . . . ?
C60A C62A C66A C65A 68(3) . . . . ?
C60A C62A C66A C67A -55(4) . . . . ?
C65A C66A C67A C68A -63(3) . . . . ?
C62A C66A C67A C68A 59(3) . . . . ?
C60A C61A C68A C67A 60(3) . . . . ?
C60A C61A C68A C69A -56(3) . . . . ?
C66A C67A C68A C61A -57(3) . . . . ?
C66A C67A C68A C69A 58(3) . . . . ?
C63A C64A C69A C68A -62(2) . . . . ?
C65A C64A C69A C68A 57(2) . . . . ?
C61A C68A C69A C64A 59(2) . . . . ?
C67A C68A C69A C64A -56(2) . . . . ?
N12A C59A C70A C73A 45(6) . . . . ?
C58A C59A C70A C73A -133(4) . . . . ?
N12A C59A C70A C71A -78(5) . . . . ?
C58A C59A C70A C71A 104(4) . . . . ?
N12A C59A C70A C72A 163(5) . . . . ?
C58A C59A C70A C72A -16(5) . . . . ?
C59A C70A C71A C76A 179.8(13) . . . . ?
C73A C70A C71A C76A 58.6(16) . . . . ?
C72A C70A C71A C76A -59.6(16) . . . . ?
C59A C70A C72A C78A -176(2) . . . . ?
C73A C70A C72A C78A -58.0(19) . . . . ?
C71A C70A C72A C78A 62.4(18) . . . . ?
C59A C70A C73A C74A 180(2) . . . . ?
C71A C70A C73A C74A -57.4(18) . . . . ?
C72A C70A C73A C74A 61(2) . . . . ?
C70A C73A C74A C79A -64(2) . . . . ?
C70A C73A C74A C75A 54.5(19) . . . . ?
C79A C74A C75A C76A 63(2) . . . . ?
C73A C74A C75A C76A -57(2) . . . . ?
C74A C75A C76A C71A 58(2) . . . . ?
C74A C75A C76A C77A -62(2) . . . . ?
C70A C71A C76A C75A -58.1(18) . . . . ?
C70A C71A C76A C77A 60.3(18) . . . . ?
C75A C76A C77A C78A 58(2) . . . . ?
C71A C76A C77A C78A -62(2) . . . . ?
C76A C77A C78A C79A -58(2) . . . . ?
C76A C77A C78A C72A 60.9(16) . . . . ?
C70A C72A C78A C77A -62.7(17) . . . . ?
C70A C72A C78A C79A 57(2) . . . . ?
C73A C74A C79A C78A 61(2) . . . . ?
C75A C74A C79A C78A -58(2) . . . . ?
C77A C78A C79A C74A 59(2) . . . . ?
C72A C78A C79A C74A -58(2) . . . . ?
C54A C55A C80A C81A 84.4(19) . . . . ?
C56A C55A C80A C81A -96.8(13) . . . . ?
C54A C55A C80A C85A -94.7(19) . . . . ?
C56A C55A C80A C85A 84.2(13) . . . . ?
C85A C80A C81A F15A 179.1(13) . . . . ?
C55A C80A C81A F15A 0.0(15) . . . . ?
C85A C80A C81A C82A 0.0 . . . . ?
C55A C80A C81A C82A -179.1(13) . . . . ?
F15A C81A C82A F14A -1.7(16) . . . . ?
C80A C81A C82A F14A 177.4(14) . . . . ?
F15A C81A C82A C83A -179.1(13) . . . . ?
C80A C81A C82A C83A 0.0 . . . . ?
F14A C82A C83A F13A 3.6(18) . . . . ?
C81A C82A C83A F13A -179.0(17) . . . . ?
F14A C82A C83A C84A -177.4(14) . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
F13A C83A C84A F12A -2.8(18) . . . . ?
C82A C83A C84A F12A 178.2(14) . . . . ?
F13A C83A C84A C85A 179.0(16) . . . . ?
C82A C83A C84A C85A 0.0 . . . . ?
F12A C84A C85A F11A -2.5(15) . . . . ?
C83A C84A C85A F11A 175.7(13) . . . . ?
F12A C84A C85A C80A -178.2(14) . . . . ?
C83A C84A C85A C80A 0.0 . . . . ?
C81A C80A C85A F11A -175.6(13) . . . . ?
C55A C80A C85A F11A 3.5(15) . . . . ?
C81A C80A C85A C84A 0.0 . . . . ?
C55A C80A C85A C84A 179.1(12) . . . . ?
Cr2A N13A C86A C87A -59(7) . . . . ?
Cr2A N13A C86A C91A 123(6) . . . . ?
N13A C86A C87A C88A -177.6(19) . . . . ?
C91A C86A C87A C88A 0.0 . . . . ?
N13A C86A C87A C93A 2(3) . . . . ?
C91A C86A C87A C93A 180(2) . . . . ?
C86A C87A C88A C89A 0.0 . . . . ?
C93A C87A C88A C89A -180(2) . . . . ?
C87A C88A C89A C90A 0.0 . . . . ?
C87A C88A C89A C94A -179.2(19) . . . . ?
C88A C89A C90A C91A 0.0 . . . . ?
C94A C89A C90A C91A 179(2) . . . . ?
C89A C90A C91A C86A 0.0 . . . . ?
C89A C90A C91A C92A -176.6(17) . . . . ?
N13A C86A C91A C90A 178(2) . . . . ?
C87A C86A C91A C90A 0.0 . . . . ?
N13A C86A C91A C92A -6(2) . . . . ?
C87A C86A C91A C92A 176.4(17) . . . . ?
C98A O14A C95A C96A 22(4) . . . . ?
Cr2A O14A C95A C96A -161(2) . . . . ?
O14A C95A C96A C97A -32(2) . . . . ?
C95A C96A C97A C98A 31(4) . . . . ?
C95A O14A C98A C97A -3(6) . . . . ?
Cr2A O14A C98A C97A -179(3) . . . . ?
C96A C97A C98A O14A -18(5) . . . . ?
O12A S2A O11A Cr2A 31(2) . . . . ?
O13A S2A O11A Cr2A -106(2) . . . . ?
C99A S2A O11A Cr2A 144.0(18) . . . . ?
O12A S2A C99A F18A 176.8(16) . . . . ?
O13A S2A C99A F18A -58.2(18) . . . . ?
O11A S2A C99A F18A 57.1(18) . . . . ?
O12A S2A C99A F16A 55.3(17) . . . . ?
O13A S2A C99A F16A -179.7(15) . . . . ?
O11A S2A C99A F16A -64.4(16) . . . . ?
O12A S2A C99A F17A -63.0(16) . . . . ?
O13A S2A C99A F17A 61.9(17) . . . . ?
O11A S2A C99A F17A 177.2(14) . . . . ?

_refine_diff_density_max         0.213
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.045



# start Validation Reply Form
_vrf_PLAT090_5                   
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PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........ 5.10 Note
RESPONSE: This is a P21 whole molecule disordered structure. The restraints on bond lengths and atomic displacement parameters have been applied to improve the observed Data/Parameter ratio and stablize the model.
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