# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_2105077204_0m
_database_code_depnum_ccdc_archive 'CCDC 2133043'
loop_
_audit_author_name
_audit_author_address
'Shaofeng Liu'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H43 Cl2 Cr N2 O2'
_chemical_formula_sum            'C33 H43 Cl2 Cr N2 O2'
_chemical_formula_weight         622.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.1653 1.9365 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.326(3)
_cell_length_b                   16.389(3)
_cell_length_c                   16.464(3)
_cell_angle_alpha                70.953(7)
_cell_angle_beta                 89.935(10)
_cell_angle_gamma                71.859(7)
_cell_volume                     3932.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1599
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.89
_cell_measurement_theta_min      7.53
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    2.591
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1242 before and 0.0758 after correction. The Ratio of minimum to maximum transmission is 0.6927. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56466
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.166
_diffrn_reflns_theta_min         2.933
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8794
_reflns_number_total             14951
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         14951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1391P)²+0.0970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2400
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C63(H63A,
 H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C36(H36), C41(H41), C42(H42), C43(H43), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51), C53(H53)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.69765(5) 0.35352(4) -0.35733(4) 0.0434(2) Uani 1 1 d . . . . .
Cl1 Cl 0.59644(8) 0.45808(7) -0.30420(7) 0.0516(3) Uani 1 1 d . . . . .
Cl2 Cl 0.79978(8) 0.25532(8) -0.40758(8) 0.0563(3) Uani 1 1 d . . . . .
O1 O 0.6296(2) 0.2754(2) -0.33594(18) 0.0487(7) Uani 1 1 d . . . . .
O2 O 0.76373(19) 0.2897(2) -0.23414(18) 0.0484(7) Uani 1 1 d . . . . .
N1 N 0.6349(2) 0.4261(2) -0.4758(2) 0.0414(8) Uani 1 1 d . . . . .
N2 N 0.7573(2) 0.4597(2) -0.3937(2) 0.0466(9) Uani 1 1 d . . . . .
H2 H 0.733974 0.493469 -0.353356 0.056 Uiso 1 1 calc R . . . .
C1 C 0.5933(3) 0.2530(3) -0.3939(3) 0.0440(10) Uani 1 1 d . . . . .
C2 C 0.5672(3) 0.3138(3) -0.4803(3) 0.0452(10) Uani 1 1 d . . . . .
C3 C 0.5853(3) 0.3983(3) -0.5141(3) 0.0459(10) Uani 1 1 d . . . . .
H3 H 0.558173 0.437733 -0.570321 0.055 Uiso 1 1 calc R . . . .
C4 C 0.6482(3) 0.5112(3) -0.5167(3) 0.0446(10) Uani 1 1 d . . . . .
C5 C 0.7139(3) 0.5276(3) -0.4771(3) 0.0473(11) Uani 1 1 d . . . . .
C6 C 0.8503(3) 0.4431(3) -0.3789(3) 0.0527(12) Uani 1 1 d . . . . .
C7 C 0.8801(3) 0.4509(3) -0.3028(3) 0.0608(13) Uani 1 1 d . . . . .
C8 C 0.9690(4) 0.4318(4) -0.2866(4) 0.0771(17) Uani 1 1 d . . . . .
H8 H 0.991067 0.435609 -0.235061 0.093 Uiso 1 1 calc R . . . .
C9 C 1.0247(4) 0.4081(4) -0.3418(5) 0.0836(18) Uani 1 1 d . . . . .
H9 H 1.084955 0.395694 -0.328787 0.100 Uiso 1 1 calc R . . . .
C10 C 0.9952(4) 0.4016(4) -0.4169(4) 0.0846(18) Uani 1 1 d . . . . .
H10 H 1.035300 0.384234 -0.454993 0.101 Uiso 1 1 calc R . . . .
C11 C 0.9054(3) 0.4205(3) -0.4380(3) 0.0624(13) Uani 1 1 d . . . . .
C12 C 0.8772(4) 0.4183(4) -0.5244(4) 0.0756(16) Uani 1 1 d . . . . .
H12A H 0.831924 0.389600 -0.517671 0.113 Uiso 1 1 calc GR . . . .
H12B H 0.926959 0.382994 -0.545875 0.113 Uiso 1 1 calc GR . . . .
H12C H 0.854232 0.480839 -0.565746 0.113 Uiso 1 1 calc GR . . . .
C13 C 0.8200(4) 0.4780(4) -0.2402(3) 0.0740(16) Uani 1 1 d . . . . .
H13A H 0.777755 0.538873 -0.269328 0.111 Uiso 1 1 calc GR . . . .
H13B H 0.853541 0.479254 -0.191498 0.111 Uiso 1 1 calc GR . . . .
H13C H 0.789395 0.433691 -0.218695 0.111 Uiso 1 1 calc GR . . . .
C14 C 0.7343(4) 0.6059(3) -0.5129(3) 0.0603(13) Uani 1 1 d . . . . .
H14 H 0.779043 0.616067 -0.484759 0.072 Uiso 1 1 calc R . . . .
C15 C 0.6890(4) 0.6708(3) -0.5910(3) 0.0649(14) Uani 1 1 d . . . . .
H15 H 0.703518 0.724701 -0.616831 0.078 Uiso 1 1 calc R . . . .
C16 C 0.6235(3) 0.6562(3) -0.6301(3) 0.0596(13) Uani 1 1 d . . . . .
H16 H 0.592200 0.700813 -0.682770 0.072 Uiso 1 1 calc R . . . .
C17 C 0.6023(3) 0.5775(3) -0.5941(3) 0.0520(11) Uani 1 1 d . . . . .
H17 H 0.556545 0.568435 -0.621926 0.062 Uiso 1 1 calc R . . . .
C18 C 0.5187(3) 0.2949(3) -0.5382(3) 0.0525(12) Uani 1 1 d . . . . .
H18 H 0.499142 0.338173 -0.594894 0.063 Uiso 1 1 calc R . . . .
C19 C 0.4988(3) 0.2148(3) -0.5146(3) 0.0545(12) Uani 1 1 d . . . . .
C20 C 0.5305(3) 0.1538(3) -0.4294(3) 0.0581(13) Uani 1 1 d . . . . .
H20 H 0.519586 0.097218 -0.412791 0.070 Uiso 1 1 calc R . . . .
C21 C 0.5757(3) 0.1689(3) -0.3687(3) 0.0516(11) Uani 1 1 d . . . . .
C22 C 0.6073(4) 0.0985(3) -0.2775(3) 0.0608(13) Uani 1 1 d . . . . .
C23 C 0.5892(4) 0.0091(3) -0.2675(4) 0.0815(18) Uani 1 1 d . . . . .
H23A H 0.526431 0.021087 -0.273052 0.122 Uiso 1 1 calc GR . . . .
H23B H 0.615057 -0.036123 -0.210519 0.122 Uiso 1 1 calc GR . . . .
H23C H 0.614636 -0.014503 -0.312621 0.122 Uiso 1 1 calc GR . . . .
C24 C 0.5621(4) 0.1363(4) -0.2099(3) 0.0704(15) Uani 1 1 d . . . . .
H24A H 0.572077 0.193772 -0.215504 0.106 Uiso 1 1 calc GR . . . .
H24B H 0.585523 0.091948 -0.151924 0.106 Uiso 1 1 calc GR . . . .
H24C H 0.499651 0.147512 -0.218802 0.106 Uiso 1 1 calc GR . . . .
C25 C 0.7070(4) 0.0722(4) -0.2597(3) 0.0704(15) Uani 1 1 d . . . . .
H25A H 0.735149 0.047433 -0.303231 0.106 Uiso 1 1 calc GR . . . .
H25B H 0.727128 0.025880 -0.202052 0.106 Uiso 1 1 calc GR . . . .
H25C H 0.721880 0.126500 -0.262687 0.106 Uiso 1 1 calc GR . . . .
C26 C 0.4495(4) 0.1913(4) -0.5767(3) 0.0678(15) Uani 1 1 d . . . . .
C27 C 0.4038(6) 0.2742(5) -0.6547(5) 0.145(4) Uani 1 1 d . . . . .
H27A H 0.380570 0.327646 -0.636695 0.218 Uiso 1 1 calc GR . . . .
H27B H 0.356176 0.263479 -0.681066 0.218 Uiso 1 1 calc GR . . . .
H27C H 0.445042 0.285277 -0.696821 0.218 Uiso 1 1 calc GR . . . .
C28 C 0.3805(5) 0.1547(5) -0.5362(4) 0.103(2) Uani 1 1 d . . . . .
H28A H 0.405826 0.103515 -0.482351 0.154 Uiso 1 1 calc GR . . . .
H28B H 0.355211 0.133527 -0.576094 0.154 Uiso 1 1 calc GR . . . .
H28C H 0.335134 0.203059 -0.523637 0.154 Uiso 1 1 calc GR . . . .
C29 C 0.5138(5) 0.1194(6) -0.6049(6) 0.134(3) Uani 1 1 d . . . . .
H29A H 0.553680 0.146076 -0.639937 0.201 Uiso 1 1 calc GR . . . .
H29B H 0.482504 0.097316 -0.639225 0.201 Uiso 1 1 calc GR . . . .
H29C H 0.546741 0.068245 -0.553767 0.201 Uiso 1 1 calc GR . . . .
C30 C 0.7180(3) 0.2731(3) -0.1574(3) 0.0558(12) Uani 1 1 d . . . . .
H30A H 0.664928 0.259897 -0.169441 0.067 Uiso 1 1 calc R . . . .
H30B H 0.701266 0.326977 -0.138598 0.067 Uiso 1 1 calc R . . . .
C31 C 0.7803(4) 0.1920(3) -0.0893(3) 0.0644(14) Uani 1 1 d . . . . .
H31A H 0.775771 0.134011 -0.091790 0.077 Uiso 1 1 calc R . . . .
H31B H 0.770554 0.194663 -0.030729 0.077 Uiso 1 1 calc R . . . .
C32 C 0.8680(4) 0.2020(4) -0.1137(3) 0.0702(15) Uani 1 1 d . . . . .
H32A H 0.880375 0.248336 -0.093993 0.084 Uiso 1 1 calc R . . . .
H32B H 0.915646 0.143072 -0.089072 0.084 Uiso 1 1 calc R . . . .
C33 C 0.8554(3) 0.2327(3) -0.2113(3) 0.0572(12) Uani 1 1 d . . . . .
H33A H 0.893630 0.268494 -0.237238 0.069 Uiso 1 1 calc R . . . .
H33B H 0.867709 0.179660 -0.231137 0.069 Uiso 1 1 calc R . . . .
Cr2 Cr 0.82960(5) 0.42208(5) 0.09189(4) 0.0438(2) Uani 1 1 d . . . . .
Cl3 Cl 0.89110(8) 0.48874(8) 0.17328(7) 0.0540(3) Uani 1 1 d . . . . .
Cl4 Cl 0.76182(8) 0.36469(8) 0.01342(7) 0.0540(3) Uani 1 1 d . . . . .
O3 O 0.92240(19) 0.3096(2) 0.13185(19) 0.0498(7) Uani 1 1 d . . . . .
O4 O 0.7627(2) 0.3809(2) 0.19651(19) 0.0550(8) Uani 1 1 d . . . . .
N3 N 0.8895(2) 0.4720(2) -0.0091(2) 0.0431(8) Uani 1 1 d . . . . .
N4 N 0.7389(2) 0.5614(2) 0.0404(2) 0.0463(9) Uani 1 1 d . . . . .
H4 H 0.747435 0.586064 0.086713 0.056 Uiso 1 1 calc R . . . .
C34 C 0.9737(3) 0.2713(3) 0.0817(3) 0.0458(10) Uani 1 1 d . . . . .
C35 C 0.9945(3) 0.3242(3) 0.0041(3) 0.0450(10) Uani 1 1 d . . . . .
C36 C 0.9549(3) 0.4218(3) -0.0337(3) 0.0444(10) Uani 1 1 d . . . . .
H36 H 0.979752 0.452239 -0.081556 0.053 Uiso 1 1 calc R . . . .
C37 C 0.8529(3) 0.5682(3) -0.0557(3) 0.0433(10) Uani 1 1 d . . . . .
C38 C 0.7748(3) 0.6140(3) -0.0307(3) 0.0479(11) Uani 1 1 d . . . . .
C39 C 0.6442(3) 0.5850(3) 0.0301(3) 0.0538(12) Uani 1 1 d . . . . .
C40 C 0.6018(3) 0.5864(3) -0.0457(4) 0.0632(14) Uani 1 1 d . . . . .
C41 C 0.5138(4) 0.6045(4) -0.0487(5) 0.089(2) Uani 1 1 d . . . . .
H41 H 0.483339 0.606228 -0.098676 0.107 Uiso 1 1 calc R . . . .
C42 C 0.4683(5) 0.6201(5) 0.0175(8) 0.119(3) Uani 1 1 d . . . . .
H42 H 0.407249 0.633122 0.012403 0.143 Uiso 1 1 calc R . . . .
C43 C 0.5102(5) 0.6170(4) 0.0916(6) 0.102(3) Uani 1 1 d . . . . .
H43 H 0.478437 0.624747 0.138500 0.123 Uiso 1 1 calc R . . . .
C44 C 0.5985(4) 0.6026(4) 0.0977(4) 0.0692(15) Uani 1 1 d . . . . .
C45 C 0.6463(5) 0.6053(5) 0.1757(4) 0.107(3) Uani 1 1 d . . . . .
H45A H 0.692492 0.546646 0.202678 0.161 Uiso 1 1 calc GR . . . .
H45B H 0.605520 0.616600 0.217645 0.161 Uiso 1 1 calc GR . . . .
H45C H 0.671712 0.654415 0.156939 0.161 Uiso 1 1 calc GR . . . .
C46 C 0.6454(4) 0.5715(4) -0.1219(3) 0.0728(16) Uani 1 1 d . . . . .
H46A H 0.646204 0.630097 -0.162642 0.109 Uiso 1 1 calc GR . . . .
H46B H 0.613512 0.544799 -0.150497 0.109 Uiso 1 1 calc GR . . . .
H46C H 0.704978 0.529780 -0.102526 0.109 Uiso 1 1 calc GR . . . .
C47 C 0.7332(3) 0.7071(3) -0.0721(3) 0.0586(13) Uani 1 1 d . . . . .
H47 H 0.680673 0.737834 -0.054348 0.070 Uiso 1 1 calc R . . . .
C48 C 0.7699(4) 0.7542(3) -0.1399(4) 0.0662(14) Uani 1 1 d . . . . .
H48 H 0.741570 0.817689 -0.169385 0.079 Uiso 1 1 calc R . . . .
C49 C 0.8464(3) 0.7104(3) -0.1647(3) 0.0568(12) Uani 1 1 d . . . . .
H49 H 0.870999 0.743938 -0.210739 0.068 Uiso 1 1 calc R . . . .
C50 C 0.8882(3) 0.6178(3) -0.1236(3) 0.0491(11) Uani 1 1 d . . . . .
H50 H 0.941059 0.587963 -0.141585 0.059 Uiso 1 1 calc R . . . .
C51 C 1.0570(3) 0.2840(3) -0.0433(3) 0.0470(11) Uani 1 1 d . . . . .
H51 H 1.071549 0.321663 -0.094619 0.056 Uiso 1 1 calc R . . . .
C52 C 1.0976(3) 0.1896(3) -0.0153(3) 0.0547(12) Uani 1 1 d . . . . .
C53 C 1.0720(3) 0.1381(3) 0.0599(3) 0.0557(12) Uani 1 1 d . . . . .
H53 H 1.097431 0.073527 0.077919 0.067 Uiso 1 1 calc R . . . .
C54 C 1.0120(3) 0.1734(3) 0.1111(3) 0.0528(12) Uani 1 1 d . . . . .
C55 C 0.9887(3) 0.1115(3) 0.1926(3) 0.0581(12) Uani 1 1 d . . . . .
C56 C 1.0353(4) 0.0101(3) 0.2082(4) 0.0779(16) Uani 1 1 d . . . . .
H56A H 1.023699 -0.003756 0.156724 0.117 Uiso 1 1 calc GR . . . .
H56B H 1.014216 -0.026958 0.257804 0.117 Uiso 1 1 calc GR . . . .
H56C H 1.097891 -0.003798 0.220198 0.117 Uiso 1 1 calc GR . . . .
C57 C 1.0173(4) 0.1295(4) 0.2725(3) 0.0705(15) Uani 1 1 d . . . . .
H57A H 1.080349 0.115867 0.277716 0.106 Uiso 1 1 calc GR . . . .
H57B H 1.001231 0.090321 0.324506 0.106 Uiso 1 1 calc GR . . . .
H57C H 0.988593 0.193782 0.266078 0.106 Uiso 1 1 calc GR . . . .
C58 C 0.8920(4) 0.1288(4) 0.1842(4) 0.0731(16) Uani 1 1 d . . . . .
H58A H 0.860886 0.193857 0.172275 0.110 Uiso 1 1 calc GR . . . .
H58B H 0.876098 0.092653 0.238264 0.110 Uiso 1 1 calc GR . . . .
H58C H 0.876224 0.110938 0.136664 0.110 Uiso 1 1 calc GR . . . .
C59 C 1.1654(3) 0.1428(3) -0.0655(3) 0.0603(13) Uani 1 1 d . . . . .
C60 C 1.2476(4) 0.0827(4) -0.0028(4) 0.0891(19) Uani 1 1 d . . . . .
H60A H 1.270122 0.120809 0.019841 0.134 Uiso 1 1 calc GR . . . .
H60B H 1.291577 0.052074 -0.033471 0.134 Uiso 1 1 calc GR . . . .
H60C H 1.233782 0.036669 0.045132 0.134 Uiso 1 1 calc GR . . . .
C61 C 1.1297(5) 0.0827(5) -0.0972(5) 0.106(2) Uani 1 1 d . . . . .
H61A H 1.110569 0.042120 -0.048648 0.159 Uiso 1 1 calc GR . . . .
H61B H 1.175069 0.045926 -0.122028 0.159 Uiso 1 1 calc GR . . . .
H61C H 1.080448 0.120900 -0.141423 0.159 Uiso 1 1 calc GR . . . .
C62 C 1.1879(5) 0.2115(4) -0.1396(5) 0.105(2) Uani 1 1 d . . . . .
H62A H 1.134588 0.256808 -0.174517 0.157 Uiso 1 1 calc GR . . . .
H62B H 1.223579 0.180322 -0.175471 0.157 Uiso 1 1 calc GR . . . .
H62C H 1.220407 0.242305 -0.117133 0.157 Uiso 1 1 calc GR . . . .
C63 C 0.6827(3) 0.3620(4) 0.1915(3) 0.0632(13) Uani 1 1 d . . . . .
H63A H 0.692700 0.304353 0.179726 0.076 Uiso 1 1 calc R . . . .
H63B H 0.639741 0.412399 0.145574 0.076 Uiso 1 1 calc R . . . .
C64 C 0.6519(5) 0.3537(6) 0.2810(4) 0.104(2) Uani 1 1 d . . . . .
H64A H 0.637365 0.296779 0.305747 0.125 Uiso 1 1 calc R . . . .
H64B H 0.599928 0.406465 0.277254 0.125 Uiso 1 1 calc R . . . .
C65 C 0.7285(5) 0.3519(7) 0.3370(4) 0.122(3) Uani 1 1 d . . . . .
H65A H 0.716068 0.410317 0.347767 0.146 Uiso 1 1 calc R . . . .
H65B H 0.740592 0.301322 0.393200 0.146 Uiso 1 1 calc R . . . .
C66 C 0.8031(4) 0.3377(4) 0.2854(3) 0.0743(16) Uani 1 1 d . . . . .
H66A H 0.844134 0.367169 0.296893 0.089 Uiso 1 1 calc R . . . .
H66B H 0.834424 0.271769 0.298401 0.089 Uiso 1 1 calc R . . . .


_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 Cl1 2.3756(13) . ?
Cr1 Cl2 2.2912(13) . ?
Cr1 O1 1.894(3) . ?
Cr1 O2 2.071(3) . ?
Cr1 N1 1.999(3) . ?
Cr1 N2 2.170(3) . ?
O1 C1 1.326(5) . ?
O2 C30 1.459(5) . ?
O2 C33 1.468(5) . ?
N1 C3 1.297(5) . ?
N1 C4 1.422(5) . ?
N2 H2 1.0000 . ?
N2 C5 1.463(5) . ?
N2 C6 1.463(6) . ?
C1 C2 1.418(6) . ?
C1 C21 1.425(6) . ?
C2 C3 1.436(6) . ?
C2 C18 1.409(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(6) . ?
C4 C17 1.400(6) . ?
C5 C14 1.370(6) . ?
C6 C7 1.404(7) . ?
C6 C11 1.385(7) . ?
C7 C8 1.393(8) . ?
C7 C13 1.500(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.346(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.419(8) . ?
C11 C12 1.511(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.396(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.383(6) . ?
C19 C20 1.414(6) . ?
C19 C26 1.514(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(6) . ?
C21 C22 1.533(6) . ?
C22 C23 1.540(6) . ?
C22 C24 1.527(7) . ?
C22 C25 1.551(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.511(8) . ?
C26 C28 1.494(8) . ?
C26 C29 1.514(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.499(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.529(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.511(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Cr2 Cl3 2.3746(12) . ?
Cr2 Cl4 2.2854(12) . ?
Cr2 O3 1.897(3) . ?
Cr2 O4 2.076(3) . ?
Cr2 N3 1.999(4) . ?
Cr2 N4 2.182(4) . ?
O3 C34 1.337(5) . ?
O4 C63 1.441(6) . ?
O4 C66 1.453(6) . ?
N3 C36 1.284(5) . ?
N3 C37 1.435(5) . ?
N4 H4 1.0000 . ?
N4 C38 1.453(6) . ?
N4 C39 1.468(6) . ?
C34 C35 1.399(6) . ?
C34 C54 1.438(6) . ?
C35 C36 1.439(6) . ?
C35 C51 1.415(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(6) . ?
C37 C50 1.392(6) . ?
C38 C47 1.389(6) . ?
C39 C40 1.417(7) . ?
C39 C44 1.398(7) . ?
C40 C41 1.370(8) . ?
C40 C46 1.494(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.366(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(9) . ?
C44 C45 1.525(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.387(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.393(6) . ?
C52 C53 1.400(7) . ?
C52 C59 1.541(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.403(7) . ?
C54 C55 1.523(7) . ?
C55 C56 1.530(7) . ?
C55 C57 1.542(7) . ?
C55 C58 1.514(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.534(8) . ?
C59 C61 1.509(8) . ?
C59 C62 1.501(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.534(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.543(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.485(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 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
Cl2 Cr1 Cl1 177.50(5) . . ?
O1 Cr1 Cl1 91.99(10) . . ?
O1 Cr1 Cl2 90.35(10) . . ?
O1 Cr1 O2 92.67(12) . . ?
O1 Cr1 N1 91.83(13) . . ?
O1 Cr1 N2 170.99(13) . . ?
O2 Cr1 Cl1 88.29(9) . . ?
O2 Cr1 Cl2 90.72(9) . . ?
O2 Cr1 N2 94.57(13) . . ?
N1 Cr1 Cl1 88.57(10) . . ?
N1 Cr1 Cl2 92.23(11) . . ?
N1 Cr1 O2 174.60(12) . . ?
N1 Cr1 N2 80.67(13) . . ?
N2 Cr1 Cl1 82.89(11) . . ?
N2 Cr1 Cl2 94.90(11) . . ?
C1 O1 Cr1 127.0(3) . . ?
C30 O2 Cr1 121.6(3) . . ?
C30 O2 C33 109.5(3) . . ?
C33 O2 Cr1 126.6(3) . . ?
C3 N1 Cr1 123.0(3) . . ?
C3 N1 C4 121.2(4) . . ?
C4 N1 Cr1 115.8(3) . . ?
Cr1 N2 H2 101.3 . . ?
C5 N2 Cr1 108.8(3) . . ?
C5 N2 H2 101.3 . . ?
C5 N2 C6 115.4(3) . . ?
C6 N2 Cr1 124.3(3) . . ?
C6 N2 H2 101.3 . . ?
O1 C1 C2 121.1(4) . . ?
O1 C1 C21 120.1(4) . . ?
C2 C1 C21 118.8(4) . . ?
C1 C2 C3 123.7(4) . . ?
C18 C2 C1 120.6(4) . . ?
C18 C2 C3 115.6(4) . . ?
N1 C3 C2 126.6(4) . . ?
N1 C3 H3 116.7 . . ?
C2 C3 H3 116.7 . . ?
C5 C4 N1 116.7(4) . . ?
C5 C4 C17 118.3(4) . . ?
C17 C4 N1 124.9(4) . . ?
C4 C5 N2 117.1(4) . . ?
C14 C5 N2 121.4(4) . . ?
C14 C5 C4 121.4(4) . . ?
C7 C6 N2 116.9(4) . . ?
C11 C6 N2 120.7(4) . . ?
C11 C6 C7 122.4(5) . . ?
C6 C7 C13 122.3(5) . . ?
C8 C7 C6 117.3(5) . . ?
C8 C7 C13 120.4(5) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(6) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(6) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 117.0(5) . . ?
C6 C11 C12 125.2(5) . . ?
C10 C11 C12 117.7(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14 120.2 . . ?
C5 C14 C15 119.7(5) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C4 C17 H17 120.0 . . ?
C16 C17 C4 119.9(4) . . ?
C16 C17 H17 120.0 . . ?
C2 C18 H18 119.2 . . ?
C19 C18 C2 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 115.8(4) . . ?
C18 C19 C26 122.6(4) . . ?
C20 C19 C26 121.5(4) . . ?
C19 C20 H20 117.1 . . ?
C21 C20 C19 125.8(4) . . ?
C21 C20 H20 117.1 . . ?
C1 C21 C22 120.7(4) . . ?
C20 C21 C1 117.3(4) . . ?
C20 C21 C22 122.1(4) . . ?
C21 C22 C23 111.8(4) . . ?
C21 C22 C25 109.8(4) . . ?
C23 C22 C25 106.2(4) . . ?
C24 C22 C21 110.6(4) . . ?
C24 C22 C23 108.0(5) . . ?
C24 C22 C25 110.4(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 C29 107.9(5) . . ?
C27 C26 C19 111.8(4) . . ?
C27 C26 C29 110.0(6) . . ?
C28 C26 C19 112.3(5) . . ?
C28 C26 C27 105.9(6) . . ?
C28 C26 C29 108.9(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 H30A 110.6 . . ?
O2 C30 H30B 110.6 . . ?
O2 C30 C31 105.8(4) . . ?
H30A C30 H30B 108.7 . . ?
C31 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C30 C31 H31A 111.3 . . ?
C30 C31 H31B 111.3 . . ?
C30 C31 C32 102.2(4) . . ?
H31A C31 H31B 109.2 . . ?
C32 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 C31 102.3(4) . . ?
C33 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
O2 C33 C32 104.1(4) . . ?
O2 C33 H33A 110.9 . . ?
O2 C33 H33B 110.9 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 109.0 . . ?
Cl4 Cr2 Cl3 176.27(5) . . ?
O3 Cr2 Cl3 93.09(10) . . ?
O3 Cr2 Cl4 90.36(10) . . ?
O3 Cr2 O4 92.14(13) . . ?
O3 Cr2 N3 91.84(14) . . ?
O3 Cr2 N4 170.89(14) . . ?
O4 Cr2 Cl3 87.55(9) . . ?
O4 Cr2 Cl4 90.89(9) . . ?
O4 Cr2 N4 94.83(13) . . ?
N3 Cr2 Cl3 89.99(10) . . ?
N3 Cr2 Cl4 91.33(10) . . ?
N3 Cr2 O4 175.43(14) . . ?
N3 Cr2 N4 80.98(14) . . ?
N4 Cr2 Cl3 81.39(10) . . ?
N4 Cr2 Cl4 95.37(10) . . ?
C34 O3 Cr2 125.4(3) . . ?
C63 O4 Cr2 125.0(3) . . ?
C63 O4 C66 108.6(4) . . ?
C66 O4 Cr2 123.4(3) . . ?
C36 N3 Cr2 123.1(3) . . ?
C36 N3 C37 121.0(4) . . ?
C37 N3 Cr2 115.8(3) . . ?
Cr2 N4 H4 101.6 . . ?
C38 N4 Cr2 108.4(3) . . ?
C38 N4 H4 101.6 . . ?
C38 N4 C39 115.3(4) . . ?
C39 N4 Cr2 124.3(3) . . ?
C39 N4 H4 101.6 . . ?
O3 C34 C35 121.6(4) . . ?
O3 C34 C54 118.6(4) . . ?
C35 C34 C54 119.6(4) . . ?
C34 C35 C36 123.6(4) . . ?
C34 C35 C51 121.3(4) . . ?
C51 C35 C36 115.0(4) . . ?
N3 C36 C35 126.5(4) . . ?
N3 C36 H36 116.7 . . ?
C35 C36 H36 116.7 . . ?
C38 C37 N3 116.3(4) . . ?
C50 C37 N3 125.0(4) . . ?
C50 C37 C38 118.7(4) . . ?
C37 C38 N4 118.0(4) . . ?
C47 C38 N4 120.9(4) . . ?
C47 C38 C37 121.0(4) . . ?
C40 C39 N4 120.1(4) . . ?
C44 C39 N4 118.2(5) . . ?
C44 C39 C40 121.7(5) . . ?
C39 C40 C46 125.0(4) . . ?
C41 C40 C39 116.6(6) . . ?
C41 C40 C46 118.4(6) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.5(7) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(7) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(7) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C45 119.7(5) . . ?
C43 C44 C39 118.5(7) . . ?
C43 C44 C45 121.8(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C38 C47 H47 120.6 . . ?
C48 C47 C38 118.8(5) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.7(5) . . ?
C50 C49 H49 119.6 . . ?
C37 C50 H50 120.0 . . ?
C49 C50 C37 120.0(4) . . ?
C49 C50 H50 120.0 . . ?
C35 C51 H51 119.7 . . ?
C52 C51 C35 120.7(4) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C53 116.6(4) . . ?
C51 C52 C59 122.4(4) . . ?
C53 C52 C59 121.0(4) . . ?
C52 C53 H53 117.1 . . ?
C52 C53 C54 125.8(4) . . ?
C54 C53 H53 117.1 . . ?
C34 C54 C55 122.3(4) . . ?
C53 C54 C34 115.8(4) . . ?
C53 C54 C55 121.9(4) . . ?
C54 C55 C56 112.3(4) . . ?
C54 C55 C57 109.9(4) . . ?
C56 C55 C57 106.1(4) . . ?
C58 C55 C54 109.3(4) . . ?
C58 C55 C56 108.2(4) . . ?
C58 C55 C57 111.0(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C52 108.2(4) . . ?
C61 C59 C52 108.5(5) . . ?
C61 C59 C60 108.8(5) . . ?
C62 C59 C52 111.6(4) . . ?
C62 C59 C60 108.9(5) . . ?
C62 C59 C61 110.8(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O4 C63 H63A 110.9 . . ?
O4 C63 H63B 110.9 . . ?
O4 C63 C64 104.0(4) . . ?
H63A C63 H63B 109.0 . . ?
C64 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C63 C64 H64A 110.7 . . ?
C63 C64 H64B 110.7 . . ?
C63 C64 C65 105.4(5) . . ?
H64A C64 H64B 108.8 . . ?
C65 C64 H64A 110.7 . . ?
C65 C64 H64B 110.7 . . ?
C64 C65 H65A 110.8 . . ?
C64 C65 H65B 110.8 . . ?
H65A C65 H65B 108.9 . . ?
C66 C65 C64 104.8(5) . . ?
C66 C65 H65A 110.8 . . ?
C66 C65 H65B 110.8 . . ?
O4 C66 C65 103.5(5) . . ?
O4 C66 H66A 111.1 . . ?
O4 C66 H66B 111.1 . . ?
C65 C66 H66A 111.1 . . ?
C65 C66 H66B 111.1 . . ?
H66A C66 H66B 109.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 14.3 0.4 ?
2 -0.956 0.000 -0.456 1194.8 55.7 ?
3 0.208 0.408 0.710 14.0 0.0 ?
4 0.792 0.592 0.290 14.0 0.0 ?

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

data_2110276597_0m
_database_code_depnum_ccdc_archive 'CCDC 2133044'
loop_
_audit_author_name
_audit_author_address
'Shaofeng Liu'
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_audit_creation_date             2021-10-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H37 Cl2 Cr F2 N2 O2'
_chemical_formula_sum            'C31 H37 Cl2 Cr F2 N2 O2'
_chemical_formula_weight         630.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.1560 1.9394 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4764(4)
_cell_length_b                   14.5398(4)
_cell_length_c                   15.5208(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.5390(10)
_cell_angle_gamma                90
_cell_volume                     3078.75(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    213
_cell_measurement_theta_max      54.991
_cell_measurement_theta_min      4.112
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    3.395
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1216 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.6665.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26800
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.277
_diffrn_reflns_theta_min         4.111
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.19887300000000002
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4731
_reflns_number_total             5858
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5858
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²+2.0598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C18 \\sim C21 \\sim C19 \\sim C20: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C24(H24), C25(H25),
 C26(H26)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.27872(3) 0.66926(3) 0.54650(3) 0.03287(16) Uani 1 1 d . . . . .
Cl1 Cl 0.40768(6) 0.65373(5) 0.68174(5) 0.0435(2) Uani 1 1 d . . . . .
Cl2 Cl 0.16285(5) 0.69379(6) 0.40169(5) 0.0442(2) Uani 1 1 d . . . . .
F1 F 0.31110(15) 0.92447(13) 0.49367(15) 0.0607(5) Uani 1 1 d . . . . .
F2 F 0.57307(13) 0.71665(14) 0.58862(13) 0.0550(5) Uani 1 1 d . . . . .
O1 O 0.19638(15) 0.59170(14) 0.58512(14) 0.0404(5) Uani 1 1 d . . . . .
O2 O 0.22587(14) 0.78239(15) 0.59452(13) 0.0401(5) Uani 1 1 d . . . . .
N1 N 0.37045(17) 0.74912(16) 0.48752(16) 0.0359(5) Uani 1 1 d . . . . .
H1 H 0.322470 0.785563 0.439026 0.043 Uiso 1 1 calc R U . . .
N2 N 0.33067(17) 0.56509(17) 0.49274(16) 0.0354(5) Uani 1 1 d . . . . .
C1 C 0.4102(2) 0.6843(2) 0.43612(19) 0.0358(6) Uani 1 1 d . . . . .
C2 C 0.4651(2) 0.7159(2) 0.3846(2) 0.0405(7) Uani 1 1 d . . . . .
H2 H 0.478090 0.779060 0.382989 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5007(2) 0.6547(2) 0.3357(2) 0.0437(8) Uani 1 1 d . . . . .
H3 H 0.537813 0.676056 0.300305 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4816(2) 0.5619(2) 0.3387(2) 0.0449(8) Uani 1 1 d . . . . .
H4 H 0.506917 0.520016 0.306157 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4255(2) 0.5302(2) 0.3893(2) 0.0418(7) Uani 1 1 d . . . . .
H5 H 0.412050 0.466998 0.390094 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3889(2) 0.5909(2) 0.43887(18) 0.0355(6) Uani 1 1 d . . . . .
C7 C 0.3129(2) 0.4796(2) 0.5053(2) 0.0393(7) Uani 1 1 d . . . . .
H7 H 0.341362 0.435489 0.477600 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2547(2) 0.4451(2) 0.5566(2) 0.0384(7) Uani 1 1 d . . . . .
C9 C 0.2525(2) 0.3487(2) 0.5654(2) 0.0456(8) Uani 1 1 d . . . . .
H9 H 0.287740 0.312071 0.537312 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2005(2) 0.3069(2) 0.6135(2) 0.0478(8) Uani 1 1 d . . . . .
C11 C 0.1498(2) 0.3649(2) 0.6549(2) 0.0455(8) Uani 1 1 d . . . . .
H11 H 0.114592 0.337082 0.688933 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1480(2) 0.4601(2) 0.6491(2) 0.0403(7) Uani 1 1 d . . . . .
C13 C 0.2009(2) 0.5019(2) 0.59711(19) 0.0361(6) Uani 1 1 d . . . . .
C14 C 0.0907(2) 0.5190(2) 0.6958(2) 0.0463(8) Uani 1 1 d . . . . .
C15 C 0.0059(3) 0.5673(3) 0.6228(3) 0.0688(11) Uani 1 1 d . . . . .
H15A H 0.031777 0.604989 0.584620 0.103 Uiso 1 1 calc R U . . .
H15B H -0.029369 0.605820 0.652300 0.103 Uiso 1 1 calc R U . . .
H15C H -0.038255 0.521509 0.585369 0.103 Uiso 1 1 calc R U . . .
C16 C 0.1581(3) 0.5892(3) 0.7595(3) 0.0633(10) Uani 1 1 d . . . . .
H16A H 0.211793 0.557568 0.804451 0.095 Uiso 1 1 calc R U . . .
H16B H 0.121333 0.624168 0.790398 0.095 Uiso 1 1 calc R U . . .
H16C H 0.183905 0.630672 0.724165 0.095 Uiso 1 1 calc R U . . .
C17 C 0.0459(3) 0.4613(3) 0.7545(3) 0.0677(11) Uani 1 1 d . . . . .
H17A H 0.000905 0.416581 0.716132 0.102 Uiso 1 1 calc R U . . .
H17B H 0.010713 0.501180 0.782913 0.102 Uiso 1 1 calc R U . . .
H17C H 0.097618 0.429518 0.801454 0.102 Uiso 1 1 calc R U . . .
C18 C 0.1999(3) 0.2017(3) 0.6226(3) 0.0641(10) Uani 1 1 d . U . . .
C19 C 0.1612(5) 0.1605(4) 0.5262(5) 0.128(2) Uani 1 1 d . U . . .
H19A H 0.100304 0.190550 0.491512 0.191 Uiso 1 1 calc R U . . .
H19B H 0.149785 0.095189 0.530257 0.191 Uiso 1 1 calc R U . . .
H19C H 0.209172 0.169791 0.495807 0.191 Uiso 1 1 calc R U . . .
C20 C 0.1277(5) 0.1696(4) 0.6658(6) 0.134(2) Uani 1 1 d . U . . .
H20A H 0.154722 0.178379 0.731487 0.201 Uiso 1 1 calc R U . . .
H20B H 0.113888 0.104829 0.652568 0.201 Uiso 1 1 calc R U . . .
H20C H 0.067530 0.204643 0.641548 0.201 Uiso 1 1 calc R U . . .
C21 C 0.2993(4) 0.1659(3) 0.6683(5) 0.0971(17) Uani 1 1 d . U . . .
H21A H 0.342652 0.188106 0.636931 0.146 Uiso 1 1 calc R U . . .
H21B H 0.297841 0.099180 0.666819 0.146 Uiso 1 1 calc R U . . .
H21C H 0.322826 0.186688 0.731296 0.146 Uiso 1 1 calc R U . . .
C22 C 0.4380(2) 0.8173(2) 0.5400(2) 0.0384(7) Uani 1 1 d . . . . .
C23 C 0.4061(3) 0.9063(2) 0.5440(2) 0.0466(8) Uani 1 1 d . . . . .
C24 C 0.4642(3) 0.9753(2) 0.5945(3) 0.0585(10) Uani 1 1 d . . . . .
H24 H 0.438773 1.034556 0.595663 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5603(3) 0.9556(3) 0.6433(2) 0.0595(10) Uani 1 1 d . . . . .
H25 H 0.601402 1.001642 0.678534 0.071 Uiso 1 1 calc R U . . .
C26 C 0.5963(3) 0.8693(3) 0.6405(2) 0.0545(9) Uani 1 1 d . . . . .
H26 H 0.662303 0.855974 0.673117 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5353(2) 0.8016(2) 0.5898(2) 0.0449(8) Uani 1 1 d . . . . .
C28 C 0.2693(3) 0.8236(2) 0.6849(2) 0.0465(8) Uani 1 1 d . . . . .
H28A H 0.335387 0.846534 0.693244 0.056 Uiso 1 1 calc R U . . .
H28B H 0.273112 0.778587 0.732985 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2023(3) 0.9007(3) 0.6873(2) 0.0572(9) Uani 1 1 d . . . . .
H29A H 0.218258 0.956552 0.659761 0.069 Uiso 1 1 calc R U . . .
H29B H 0.205311 0.914244 0.750008 0.069 Uiso 1 1 calc R U . . .
C30 C 0.1037(3) 0.8638(3) 0.6315(3) 0.0776(13) Uani 1 1 d . . . . .
H30A H 0.076838 0.824633 0.668741 0.093 Uiso 1 1 calc R U . . .
H30B H 0.057598 0.914021 0.605600 0.093 Uiso 1 1 calc R U . . .
C31 C 0.1232(2) 0.8096(3) 0.5581(3) 0.0594(10) Uani 1 1 d . . . . .
H31A H 0.080738 0.755299 0.542670 0.071 Uiso 1 1 calc R U . . .
H31B H 0.111106 0.847096 0.502939 0.071 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 Cl1 2.3068(8) . ?
Cr1 Cl2 2.3389(8) . ?
Cr1 O1 1.879(2) . ?
Cr1 O2 2.056(2) . ?
Cr1 N1 2.182(2) . ?
Cr1 N2 1.994(2) . ?
F1 C23 1.361(4) . ?
F2 C27 1.353(4) . ?
O1 C13 1.317(4) . ?
O2 C28 1.460(4) . ?
O2 C31 1.457(4) . ?
N1 H1 0.9900 . ?
N1 C1 1.471(4) . ?
N1 C22 1.438(4) . ?
N2 C6 1.422(3) . ?
N2 C7 1.298(4) . ?
C1 C2 1.379(4) . ?
C1 C6 1.397(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.387(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.429(4) . ?
C8 C9 1.409(4) . ?
C8 C13 1.419(4) . ?
C9 H9 0.9400 . ?
C9 C10 1.368(5) . ?
C10 C11 1.405(5) . ?
C10 C18 1.536(5) . ?
C11 H11 0.9400 . ?
C11 C12 1.387(4) . ?
C12 C13 1.421(4) . ?
C12 C14 1.534(4) . ?
C14 C15 1.534(5) . ?
C14 C16 1.525(5) . ?
C14 C17 1.533(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C19 1.533(8) . ?
C18 C20 1.494(7) . ?
C18 C21 1.470(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.383(4) . ?
C22 C27 1.381(5) . ?
C23 C24 1.374(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.374(6) . ?
C25 H25 0.9400 . ?
C25 C26 1.365(5) . ?
C26 H26 0.9400 . ?
C26 C27 1.379(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.491(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.499(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.488(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 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
Cl1 Cr1 Cl2 172.48(3) . . ?
O1 Cr1 Cl1 93.30(7) . . ?
O1 Cr1 Cl2 94.04(7) . . ?
O1 Cr1 O2 90.68(9) . . ?
O1 Cr1 N1 173.30(9) . . ?
O1 Cr1 N2 92.63(9) . . ?
O2 Cr1 Cl1 91.98(6) . . ?
O2 Cr1 Cl2 89.55(6) . . ?
O2 Cr1 N1 94.52(9) . . ?
N1 Cr1 Cl1 90.74(7) . . ?
N1 Cr1 Cl2 81.79(7) . . ?
N2 Cr1 Cl1 90.16(7) . . ?
N2 Cr1 Cl2 87.90(7) . . ?
N2 Cr1 O2 175.96(9) . . ?
N2 Cr1 N1 82.01(9) . . ?
C13 O1 Cr1 129.26(18) . . ?
C28 O2 Cr1 125.69(18) . . ?
C31 O2 Cr1 122.12(19) . . ?
C31 O2 C28 108.5(2) . . ?
Cr1 N1 H1 103.5 . . ?
C1 N1 Cr1 106.87(17) . . ?
C1 N1 H1 103.5 . . ?
C22 N1 Cr1 121.53(17) . . ?
C22 N1 H1 103.5 . . ?
C22 N1 C1 115.7(2) . . ?
C6 N2 Cr1 115.25(19) . . ?
C7 N2 Cr1 122.9(2) . . ?
C7 N2 C6 121.8(2) . . ?
C2 C1 N1 120.4(3) . . ?
C2 C1 C6 121.1(3) . . ?
C6 C1 N1 118.4(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 N2 117.1(2) . . ?
C5 C6 N2 124.7(3) . . ?
C5 C6 C1 118.2(3) . . ?
N2 C7 H7 116.5 . . ?
N2 C7 C8 127.1(3) . . ?
C8 C7 H7 116.5 . . ?
C9 C8 C7 116.1(3) . . ?
C9 C8 C13 120.1(3) . . ?
C13 C8 C7 123.8(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 116.7(3) . . ?
C9 C10 C18 120.9(3) . . ?
C11 C10 C18 122.4(3) . . ?
C10 C11 H11 117.6 . . ?
C12 C11 C10 124.8(3) . . ?
C12 C11 H11 117.6 . . ?
C11 C12 C13 117.5(3) . . ?
C11 C12 C14 121.9(3) . . ?
C13 C12 C14 120.6(3) . . ?
O1 C13 C8 121.6(3) . . ?
O1 C13 C12 119.6(3) . . ?
C8 C13 C12 118.8(3) . . ?
C15 C14 C12 109.4(3) . . ?
C16 C14 C12 110.5(3) . . ?
C16 C14 C15 110.7(3) . . ?
C16 C14 C17 106.7(3) . . ?
C17 C14 C12 112.2(3) . . ?
C17 C14 C15 107.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C10 108.1(4) . . ?
C20 C18 C10 112.2(4) . . ?
C20 C18 C19 103.6(5) . . ?
C21 C18 C10 111.3(3) . . ?
C21 C18 C19 108.1(5) . . ?
C21 C18 C20 113.1(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1 119.7(3) . . ?
C27 C22 N1 125.2(3) . . ?
C27 C22 C23 115.0(3) . . ?
F1 C23 C22 116.4(3) . . ?
F1 C23 C24 119.6(3) . . ?
C24 C23 C22 124.0(3) . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.5(4) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
F2 C27 C22 119.0(3) . . ?
F2 C27 C26 118.4(3) . . ?
C26 C27 C22 122.7(3) . . ?
O2 C28 H28A 110.8 . . ?
O2 C28 H28B 110.8 . . ?
O2 C28 C29 104.9(3) . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 H28A 110.8 . . ?
C29 C28 H28B 110.8 . . ?
C28 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
C28 C29 C30 102.6(3) . . ?
H29A C29 H29B 109.2 . . ?
C30 C29 H29A 111.2 . . ?
C30 C29 H29B 111.2 . . ?
C29 C30 H30A 110.9 . . ?
C29 C30 H30B 110.9 . . ?
H30A C30 H30B 109.0 . . ?
C31 C30 C29 104.1(3) . . ?
C31 C30 H30A 110.9 . . ?
C31 C30 H30B 110.9 . . ?
O2 C31 C30 106.1(3) . . ?
O2 C31 H31A 110.5 . . ?
O2 C31 H31B 110.5 . . ?
C30 C31 H31A 110.5 . . ?
C30 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C13 C8 -18.9(4) . . . . ?
Cr1 O1 C13 C12 163.4(2) . . . . ?
Cr1 O2 C28 C29 -178.0(2) . . . . ?
Cr1 O2 C31 C30 155.9(3) . . . . ?
Cr1 N1 C1 C2 174.7(2) . . . . ?
Cr1 N1 C1 C6 -3.6(3) . . . . ?
Cr1 N1 C22 C23 -86.9(3) . . . . ?
Cr1 N1 C22 C27 92.1(3) . . . . ?
Cr1 N2 C6 C1 5.4(3) . . . . ?
Cr1 N2 C6 C5 -174.5(2) . . . . ?
Cr1 N2 C7 C8 0.7(4) . . . . ?
Cl1 Cr1 O1 C13 -71.2(2) . . . . ?
Cl2 Cr1 O1 C13 107.2(2) . . . . ?
F1 C23 C24 C25 -178.7(3) . . . . ?
O2 Cr1 O1 C13 -163.2(2) . . . . ?
O2 C28 C29 C30 34.4(4) . . . . ?
N1 C1 C2 C3 -179.0(3) . . . . ?
N1 C1 C6 N2 -0.8(4) . . . . ?
N1 C1 C6 C5 179.1(3) . . . . ?
N1 C22 C23 F1 -2.5(4) . . . . ?
N1 C22 C23 C24 177.9(3) . . . . ?
N1 C22 C27 F2 1.9(4) . . . . ?
N1 C22 C27 C26 -178.6(3) . . . . ?
N2 Cr1 O1 C13 19.1(2) . . . . ?
N2 C7 C8 C9 -175.6(3) . . . . ?
N2 C7 C8 C13 4.7(5) . . . . ?
C1 N1 C22 C23 140.8(3) . . . . ?
C1 N1 C22 C27 -40.2(4) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C1 C6 N2 -179.1(3) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 N2 179.9(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C6 N2 C7 C8 -179.1(3) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
C7 N2 C6 C1 -174.8(3) . . . . ?
C7 N2 C6 C5 5.3(4) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C7 C8 C13 O1 4.2(5) . . . . ?
C7 C8 C13 C12 -178.1(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C8 C9 C10 C18 -179.5(3) . . . . ?
C9 C8 C13 O1 -175.5(3) . . . . ?
C9 C8 C13 C12 2.2(4) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C9 C10 C18 C19 -58.1(5) . . . . ?
C9 C10 C18 C20 -171.7(5) . . . . ?
C9 C10 C18 C21 60.5(6) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C10 C11 C12 C14 179.8(3) . . . . ?
C11 C10 C18 C19 123.0(5) . . . . ?
C11 C10 C18 C20 9.5(6) . . . . ?
C11 C10 C18 C21 -118.4(5) . . . . ?
C11 C12 C13 O1 175.9(3) . . . . ?
C11 C12 C13 C8 -1.9(4) . . . . ?
C11 C12 C14 C15 -113.7(4) . . . . ?
C11 C12 C14 C16 124.2(3) . . . . ?
C11 C12 C14 C17 5.2(4) . . . . ?
C13 C8 C9 C10 -0.9(5) . . . . ?
C13 C12 C14 C15 65.7(4) . . . . ?
C13 C12 C14 C16 -56.4(4) . . . . ?
C13 C12 C14 C17 -175.4(3) . . . . ?
C14 C12 C13 O1 -3.6(4) . . . . ?
C14 C12 C13 C8 178.7(3) . . . . ?
C18 C10 C11 C12 179.8(3) . . . . ?
C22 N1 C1 C2 -46.5(4) . . . . ?
C22 N1 C1 C6 135.1(3) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C22 C27 F2 -179.0(3) . . . . ?
C23 C22 C27 C26 0.5(4) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 F2 -179.9(3) . . . . ?
C25 C26 C27 C22 0.6(5) . . . . ?
C27 C22 C23 F1 178.4(3) . . . . ?
C27 C22 C23 C24 -1.3(4) . . . . ?
C28 O2 C31 C30 -3.5(4) . . . . ?
C28 C29 C30 C31 -36.4(5) . . . . ?
C29 C30 C31 O2 25.0(5) . . . . ?
C31 O2 C28 C29 -19.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
