# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_cxy1885_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2dmdjz
_database_code_depnum_ccdc_archive 'CCDC 2223181'
loop_
_audit_author_name
_audit_author_address
yangqingqing
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1-S
_chemical_formula_moiety         'C56 H68 Cr N6 O4, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C58 H72 Cl4 Cr F6 N6 O4 P'
_chemical_formula_weight         1255.98
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.2975(8)
_cell_length_b                   19.7728(12)
_cell_length_c                   12.9875(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.886(2)
_cell_angle_gamma                90
_cell_volume                     3037.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9258
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1281 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.8910.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66306
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.585
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                14739
_reflns_number_total             18607
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 5686 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(10)
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         18607
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+0.8223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
3. Uiso/Uaniso restraints and constraints
4.a Ternary CH refined with riding coordinates:
 C3(H3), C23(H23), C42(H42), C55(H55)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C22(H22A,H22B), C41(H41A,H41B), C54(H54A,H54B)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C17(H17), C19(H19), C32(H32), C38(H38), C45(H45), C51(H51)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C43(H43A,H43B,H43C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C56(H56A,H56B,H56C)
;
_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 0.83677(4) 0.55573(3) 0.67423(4) 0.01168(10) Uani 1 1 d . . . . .
O1 O 1.12603(19) 0.60139(12) 0.93000(18) 0.0170(5) Uani 1 1 d . . . . .
O3 O 0.9177(2) 0.36972(12) 0.5464(2) 0.0196(5) Uani 1 1 d . . . . .
O4 O 0.6834(2) 0.68535(12) 0.85650(19) 0.0176(5) Uani 1 1 d . . . . .
O5 O 0.61846(17) 0.56008(13) 0.35813(17) 0.0171(4) Uani 1 1 d . . . . .
N1 N 0.7051(2) 0.55541(15) 0.5347(2) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.9165(2) 0.62161(14) 0.6049(2) 0.0133(5) Uani 1 1 d . . . . .
N3 N 0.9727(2) 0.56053(15) 0.80939(19) 0.0133(5) Uani 1 1 d . . . . .
N4 N 0.9034(2) 0.47458(14) 0.6091(2) 0.0146(5) Uani 1 1 d . . . . .
N5 N 0.7660(2) 0.63214(14) 0.7448(2) 0.0132(5) Uani 1 1 d . . . . .
N6 N 0.7559(2) 0.48944(14) 0.7420(2) 0.0129(5) Uani 1 1 d . . . . .
C1 C 0.7053(3) 0.57841(16) 0.4418(2) 0.0143(6) Uani 1 1 d . . . . .
C2 C 0.5571(3) 0.50808(18) 0.3995(3) 0.0177(6) Uani 1 1 d . . . . .
H2A H 0.577962 0.462262 0.380712 0.021 Uiso 1 1 calc R U . . .
H2B H 0.474401 0.514069 0.370941 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5946(3) 0.51913(17) 0.5200(3) 0.0152(6) Uani 1 1 d . . . . .
H3 H 0.606499 0.474828 0.558657 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5126(3) 0.5629(2) 0.5590(3) 0.0208(7) Uani 1 1 d . . . . .
H4A H 0.541236 0.569426 0.636519 0.031 Uiso 1 1 calc R U . . .
H4B H 0.438659 0.540613 0.542610 0.031 Uiso 1 1 calc R U . . .
H4C H 0.504966 0.606898 0.523014 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7876(3) 0.62382(17) 0.4183(3) 0.0152(6) Uani 1 1 d . . . . .
C6 C 0.8833(3) 0.64372(16) 0.4998(2) 0.0135(6) Uani 1 1 d . . . . .
C7 C 1.0170(2) 0.65416(16) 0.6505(3) 0.0139(6) Uani 1 1 d . . . . .
C8 C 1.0486(3) 0.69791(16) 0.5772(2) 0.0145(6) Uani 1 1 d . . . . .
C9 C 0.9599(3) 0.69086(17) 0.4774(3) 0.0152(6) Uani 1 1 d . . . . .
C10 C 0.9404(3) 0.71886(18) 0.3754(3) 0.0173(6) Uani 1 1 d . . . . .
H10 H 0.991011 0.751746 0.361715 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8466(3) 0.69878(18) 0.2930(3) 0.0190(7) Uani 1 1 d . . . . .
C12 C 0.8291(3) 0.7222(2) 0.1768(3) 0.0225(7) Uani 1 1 d . . . . .
C13 C 0.7045(3) 0.7390(2) 0.1232(3) 0.0275(8) Uani 1 1 d . . . . .
H13A H 0.696013 0.753590 0.049270 0.041 Uiso 1 1 calc R U . . .
H13B H 0.679866 0.775321 0.162867 0.041 Uiso 1 1 calc R U . . .
H13C H 0.658131 0.698647 0.123096 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8992(4) 0.7847(3) 0.1708(3) 0.0419(12) Uani 1 1 d . . . . .
H14A H 0.979764 0.773404 0.195691 0.063 Uiso 1 1 calc R U . . .
H14B H 0.881855 0.820372 0.216353 0.063 Uiso 1 1 calc R U . . .
H14C H 0.881248 0.800736 0.096657 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8667(4) 0.6644(2) 0.1157(3) 0.0344(10) Uani 1 1 d . . . . .
H15A H 0.945400 0.652457 0.151400 0.052 Uiso 1 1 calc R U . . .
H15B H 0.860593 0.678757 0.042155 0.052 Uiso 1 1 calc R U . . .
H15C H 0.818271 0.624865 0.114649 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7722(3) 0.65099(18) 0.3164(3) 0.0183(7) Uani 1 1 d . . . . .
H16 H 0.708996 0.636649 0.260584 0.022 Uiso 1 1 calc R U . . .
C17 C 1.1502(3) 0.73350(17) 0.6076(3) 0.0157(6) Uani 1 1 d . . . . .
H17 H 1.170920 0.762267 0.557555 0.019 Uiso 1 1 calc R U . . .
C18 C 1.2220(2) 0.72715(17) 0.7116(3) 0.0150(6) Uani 1 1 d . . . . .
C19 C 1.1880(3) 0.68508(17) 0.7837(2) 0.0152(6) Uani 1 1 d . . . . .
H19 H 1.235160 0.681516 0.854909 0.018 Uiso 1 1 calc R U . . .
C20 C 1.0874(3) 0.64813(16) 0.7549(2) 0.0137(6) Uani 1 1 d . . . . .
C21 C 1.0572(3) 0.60220(17) 0.8300(3) 0.0145(6) Uani 1 1 d . . . . .
C22 C 1.0695(3) 0.55980(19) 0.9924(2) 0.0173(6) Uani 1 1 d . . . . .
H22A H 1.030627 0.588253 1.034131 0.021 Uiso 1 1 calc R U . . .
H22B H 1.124029 0.529841 1.042098 0.021 Uiso 1 1 calc R U . . .
C23 C 0.9847(3) 0.51881(17) 0.9079(2) 0.0156(6) Uani 1 1 d . . . . .
H23 H 0.910846 0.515927 0.925917 0.019 Uiso 1 1 calc R U . . .
C24 C 1.0277(3) 0.44865(18) 0.8932(3) 0.0210(7) Uani 1 1 d . . . . .
H24A H 0.973263 0.425800 0.834138 0.032 Uiso 1 1 calc R U . . .
H24B H 1.037026 0.422550 0.959231 0.032 Uiso 1 1 calc R U . . .
H24C H 1.100716 0.452213 0.876847 0.032 Uiso 1 1 calc R U . . .
C25 C 1.3384(3) 0.76146(18) 0.7405(3) 0.0188(7) Uani 1 1 d . . . . .
C26 C 1.4150(3) 0.7200(3) 0.6893(4) 0.0431(12) Uani 1 1 d . . . . .
H26A H 1.381359 0.717799 0.611718 0.065 Uiso 1 1 calc R U . . .
H26B H 1.423225 0.674152 0.719078 0.065 Uiso 1 1 calc R U . . .
H26C H 1.489505 0.741533 0.704381 0.065 Uiso 1 1 calc R U . . .
C27 C 1.3309(3) 0.8340(2) 0.6973(3) 0.0321(10) Uani 1 1 d . . . . .
H27A H 1.406531 0.854266 0.716165 0.048 Uiso 1 1 calc R U . . .
H27B H 1.281167 0.860725 0.728970 0.048 Uiso 1 1 calc R U . . .
H27C H 1.300295 0.833346 0.619288 0.048 Uiso 1 1 calc R U . . .
C28 C 1.3925(3) 0.7644(2) 0.8617(3) 0.0253(8) Uani 1 1 d . . . . .
H28A H 1.403445 0.718388 0.890667 0.038 Uiso 1 1 calc R U . . .
H28B H 1.342862 0.789460 0.895737 0.038 Uiso 1 1 calc R U . . .
H28C H 1.465829 0.787352 0.876304 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6886(3) 0.50275(17) 0.8089(3) 0.0140(6) Uani 1 1 d . . . . .
C30 C 0.6426(3) 0.44320(17) 0.8398(3) 0.0158(6) Uani 1 1 d . . . . .
C31 C 0.6847(3) 0.38835(17) 0.7877(3) 0.0149(6) Uani 1 1 d . . . . .
C32 C 0.6717(3) 0.31880(17) 0.7862(3) 0.0168(6) Uani 1 1 d . . . . .
H32 H 0.628063 0.298270 0.827799 0.020 Uiso 1 1 calc R U . . .
C33 C 0.7223(3) 0.27872(16) 0.7239(3) 0.0148(6) Uani 1 1 d . . . . .
C34 C 0.7075(3) 0.20172(17) 0.7241(3) 0.0181(7) Uani 1 1 d . . . . .
C35 C 0.5808(3) 0.18387(19) 0.6974(3) 0.0242(8) Uani 1 1 d . . . . .
H35A H 0.542158 0.200967 0.625897 0.036 Uiso 1 1 calc R U . . .
H35B H 0.547798 0.204641 0.750346 0.036 Uiso 1 1 calc R U . . .
H35C H 0.572046 0.134650 0.698826 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7582(4) 0.16603(19) 0.6441(3) 0.0270(8) Uani 1 1 d . . . . .
H36A H 0.722675 0.183219 0.571898 0.041 Uiso 1 1 calc R U . . .
H36B H 0.744791 0.117261 0.646142 0.041 Uiso 1 1 calc R U . . .
H36C H 0.839733 0.174679 0.662648 0.041 Uiso 1 1 calc R U . . .
C37 C 0.7666(3) 0.17548(19) 0.8373(3) 0.0236(7) Uani 1 1 d . . . . .
H37A H 0.756999 0.126353 0.839555 0.035 Uiso 1 1 calc R U . . .
H37B H 0.733156 0.197046 0.889307 0.035 Uiso 1 1 calc R U . . .
H37C H 0.847397 0.186342 0.854937 0.035 Uiso 1 1 calc R U . . .
C38 C 0.7862(3) 0.31015(16) 0.6645(3) 0.0154(6) Uani 1 1 d . . . . .
H38 H 0.819961 0.283020 0.621284 0.018 Uiso 1 1 calc R U . . .
C39 C 0.8030(3) 0.38057(17) 0.6659(2) 0.0141(6) Uani 1 1 d . . . . .
C40 C 0.8750(3) 0.41153(17) 0.6075(3) 0.0151(6) Uani 1 1 d . . . . .
C41 C 0.9696(3) 0.4133(2) 0.4823(3) 0.0245(8) Uani 1 1 d . . . . .
H41A H 0.918739 0.419600 0.409384 0.029 Uiso 1 1 calc R U . . .
H41B H 1.042276 0.394212 0.476951 0.029 Uiso 1 1 calc R U . . .
C42 C 0.9880(3) 0.48012(19) 0.5448(3) 0.0196(7) Uani 1 1 d . . . . .
H42 H 0.969318 0.519386 0.494542 0.024 Uiso 1 1 calc R U . . .
C43 C 1.1074(3) 0.4867(2) 0.6175(3) 0.0289(9) Uani 1 1 d . . . . .
H43A H 1.113490 0.528201 0.659925 0.043 Uiso 1 1 calc R U . . .
H43B H 1.160987 0.488557 0.573902 0.043 Uiso 1 1 calc R U . . .
H43C H 1.124775 0.447566 0.665518 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7521(3) 0.42040(16) 0.7287(2) 0.0124(6) Uani 1 1 d . . . . .
C45 C 0.5715(3) 0.44619(18) 0.9063(3) 0.0172(6) Uani 1 1 d . . . . .
H45 H 0.540436 0.405693 0.925540 0.021 Uiso 1 1 calc R U . . .
C46 C 0.5453(3) 0.50820(18) 0.9451(3) 0.0165(6) Uani 1 1 d . . . . .
C47 C 0.4663(3) 0.50889(18) 1.0180(3) 0.0187(7) Uani 1 1 d . . . . .
C48 C 0.3513(3) 0.4793(2) 0.9574(3) 0.0329(9) Uani 1 1 d . . . . .
H48A H 0.301273 0.478480 1.004582 0.049 Uiso 1 1 calc R U . . .
H48B H 0.361674 0.433105 0.934299 0.049 Uiso 1 1 calc R U . . .
H48C H 0.317407 0.507299 0.894560 0.049 Uiso 1 1 calc R U . . .
C49 C 0.4469(4) 0.5801(2) 1.0553(4) 0.0308(9) Uani 1 1 d . . . . .
H49A H 0.519845 0.600823 1.090974 0.046 Uiso 1 1 calc R U . . .
H49B H 0.400320 0.577478 1.105507 0.046 Uiso 1 1 calc R U . . .
H49C H 0.408071 0.607531 0.993323 0.046 Uiso 1 1 calc R U . . .
C50 C 0.5179(3) 0.4659(2) 1.1172(3) 0.0281(8) Uani 1 1 d . . . . .
H50A H 0.590314 0.485553 1.157166 0.042 Uiso 1 1 calc R U . . .
H50B H 0.530142 0.419768 1.095206 0.042 Uiso 1 1 calc R U . . .
H50C H 0.466270 0.464866 1.162828 0.042 Uiso 1 1 calc R U . . .
C51 C 0.5921(3) 0.56710(17) 0.9150(3) 0.0166(6) Uani 1 1 d . . . . .
H51 H 0.574791 0.609450 0.941231 0.020 Uiso 1 1 calc R U . . .
C52 C 0.6641(2) 0.56565(16) 0.8471(2) 0.0142(6) Uani 1 1 d . . . . .
C53 C 0.7079(3) 0.62725(18) 0.8135(3) 0.0155(6) Uani 1 1 d . . . . .
C54 C 0.7480(3) 0.73800(18) 0.8214(3) 0.0196(7) Uani 1 1 d . . . . .
H54A H 0.815667 0.750608 0.879474 0.023 Uiso 1 1 calc R U . . .
H54B H 0.701199 0.778836 0.798015 0.023 Uiso 1 1 calc R U . . .
C55 C 0.7817(3) 0.70591(17) 0.7278(3) 0.0169(6) Uani 1 1 d . . . . .
H55 H 0.862969 0.715674 0.733469 0.020 Uiso 1 1 calc R U . . .
C56 C 0.7078(3) 0.72953(18) 0.6203(3) 0.0221(7) Uani 1 1 d . . . . .
H56A H 0.727080 0.704174 0.562893 0.033 Uiso 1 1 calc R U . . .
H56B H 0.720264 0.777898 0.611591 0.033 Uiso 1 1 calc R U . . .
H56C H 0.628158 0.721800 0.616924 0.033 Uiso 1 1 calc R U . . .
Cl3 Cl -0.17063(12) 0.41300(10) 0.09892(16) 0.0741(5) Uani 1 1 d . . . . .
Cl4 Cl -0.07040(14) 0.28902(9) 0.04479(11) 0.0617(4) Uani 1 1 d . . . . .
C58 C -0.0740(4) 0.3471(3) 0.1470(4) 0.0409(11) Uani 1 1 d . . . . .
H58A H -0.095638 0.323054 0.205304 0.049 Uiso 1 1 calc R U . . .
H58B H 0.002396 0.366380 0.177036 0.049 Uiso 1 1 calc R U . . .
P1 P 0.22156(8) 0.44508(5) 0.27351(8) 0.0235(2) Uani 1 1 d . . . . .
F1 F 0.3359(2) 0.40241(12) 0.3001(2) 0.0366(6) Uani 1 1 d . . . . .
F2 F 0.2644(2) 0.48237(14) 0.3867(2) 0.0433(7) Uani 1 1 d . . . . .
F3 F 0.1789(2) 0.40792(14) 0.1603(2) 0.0410(6) Uani 1 1 d . . . . .
F4 F 0.27991(19) 0.50266(12) 0.22030(19) 0.0320(5) Uani 1 1 d . . . . .
F5 F 0.1076(2) 0.48746(16) 0.2462(2) 0.0474(7) Uani 1 1 d . . . . .
F6 F 0.1641(2) 0.38686(14) 0.3273(2) 0.0426(7) Uani 1 1 d . . . . .
Cl1 Cl 0.32449(17) 0.32390(8) 0.63216(13) 0.0571(5) Uani 0.867(3) 1 d . . P A 1
Cl2 Cl 0.50050(16) 0.34616(12) 0.52228(17) 0.0321(4) Uani 0.867(3) 1 d D . P A
1
C57 C 0.4013(5) 0.3844(3) 0.5808(4) 0.0365(11) Uani 0.867(3) 1 d D . P A 1
H57A H 0.441681 0.414796 0.639411 0.044 Uiso 0.867(3) 1 calc R U P A 1
H57B H 0.347959 0.412225 0.526279 0.044 Uiso 0.867(3) 1 calc R U P A 1
Cl1A Cl 0.3818(11) 0.4025(5) 0.6887(9) 0.0571(5) Uani 0.133(3) 1 d . . P A 2
Cl2A Cl 0.4807(13) 0.3512(10) 0.5403(14) 0.0321(4) Uani 0.133(3) 1 d D . P A 2
C57A C 0.356(2) 0.3550(19) 0.579(3) 0.0365(11) Uani 0.133(3) 1 d D . P A 2
H57C H 0.295258 0.375281 0.520987 0.044 Uiso 0.133(3) 1 calc R U P A 2
H57D H 0.332789 0.309018 0.593694 0.044 Uiso 0.133(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 2.074(2) . ?
Cr1 N2 1.988(3) . ?
Cr1 N3 2.068(2) . ?
Cr1 N4 2.084(3) . ?
Cr1 N5 2.078(3) . ?
Cr1 N6 1.990(3) . ?
O1 C21 1.342(4) . ?
O1 C22 1.458(4) . ?
O3 C40 1.348(4) . ?
O3 C41 1.459(4) . ?
O4 C53 1.347(4) . ?
O4 C54 1.456(4) . ?
O5 C1 1.348(3) . ?
O5 C2 1.462(4) . ?
N1 C1 1.289(4) . ?
N1 C3 1.502(4) . ?
N2 C6 1.384(4) . ?
N2 C7 1.376(4) . ?
N3 C21 1.296(4) . ?
N3 C23 1.495(4) . ?
N4 C40 1.293(4) . ?
N4 C42 1.504(4) . ?
N5 C53 1.290(4) . ?
N5 C55 1.496(4) . ?
N6 C29 1.379(4) . ?
N6 C44 1.375(4) . ?
C1 C5 1.447(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.522(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.517(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.406(4) . ?
C5 C16 1.392(5) . ?
C6 C9 1.411(5) . ?
C7 C8 1.417(4) . ?
C7 C20 1.399(4) . ?
C8 C9 1.455(4) . ?
C8 C17 1.393(4) . ?
C9 C10 1.395(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(4) . ?
C11 C12 1.537(5) . ?
C11 C16 1.405(5) . ?
C12 C13 1.535(5) . ?
C12 C14 1.521(5) . ?
C12 C15 1.534(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.402(4) . ?
C18 C19 1.399(5) . ?
C18 C25 1.536(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(4) . ?
C20 C21 1.453(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.524(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.515(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.531(6) . ?
C25 C27 1.533(5) . ?
C25 C28 1.534(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.412(5) . ?
C29 C52 1.402(4) . ?
C30 C31 1.447(5) . ?
C30 C45 1.388(5) . ?
C31 C32 1.384(5) . ?
C31 C44 1.422(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(5) . ?
C33 C34 1.533(5) . ?
C33 C38 1.390(5) . ?
C34 C35 1.541(5) . ?
C34 C36 1.524(5) . ?
C34 C37 1.540(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.407(5) . ?
C39 C40 1.450(4) . ?
C39 C44 1.399(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.535(5) . ?
C42 H42 1.0000 . ?
C42 C43 1.519(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.397(5) . ?
C46 C47 1.531(5) . ?
C46 C51 1.401(5) . ?
C47 C48 1.534(5) . ?
C47 C49 1.528(5) . ?
C47 C50 1.529(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.411(4) . ?
C52 C53 1.447(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.526(5) . ?
C55 H55 1.0000 . ?
C55 C56 1.516(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Cl3 C58 1.759(5) . ?
Cl4 C58 1.765(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
P1 F1 1.595(3) . ?
P1 F2 1.600(3) . ?
P1 F3 1.598(3) . ?
P1 F4 1.600(2) . ?
P1 F5 1.588(3) . ?
P1 F6 1.607(3) . ?
Cl1 C57 1.764(6) . ?
Cl2 C57 1.774(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
Cl1A C57A 1.67(4) . ?
Cl2A C57A 1.73(2) . ?
C57A H57C 0.9900 . ?
C57A H57D 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
N1 Cr1 N4 86.70(11) . . ?
N1 Cr1 N5 93.84(11) . . ?
N2 Cr1 N1 88.27(10) . . ?
N2 Cr1 N3 88.30(10) . . ?
N2 Cr1 N4 91.32(11) . . ?
N2 Cr1 N5 92.37(11) . . ?
N2 Cr1 N6 179.33(12) . . ?
N3 Cr1 N1 176.55(11) . . ?
N3 Cr1 N4 93.65(11) . . ?
N3 Cr1 N5 86.03(11) . . ?
N5 Cr1 N4 176.29(11) . . ?
N6 Cr1 N1 91.11(11) . . ?
N6 Cr1 N3 92.33(11) . . ?
N6 Cr1 N4 88.40(11) . . ?
N6 Cr1 N5 87.92(10) . . ?
C21 O1 C22 105.9(2) . . ?
C40 O3 C41 106.0(3) . . ?
C53 O4 C54 106.1(3) . . ?
C1 O5 C2 105.5(2) . . ?
C1 N1 Cr1 128.0(2) . . ?
C1 N1 C3 106.4(2) . . ?
C3 N1 Cr1 125.1(2) . . ?
C6 N2 Cr1 127.2(2) . . ?
C7 N2 Cr1 127.4(2) . . ?
C7 N2 C6 105.3(3) . . ?
C21 N3 Cr1 128.4(2) . . ?
C21 N3 C23 106.7(2) . . ?
C23 N3 Cr1 124.7(2) . . ?
C40 N4 Cr1 127.9(2) . . ?
C40 N4 C42 106.6(3) . . ?
C42 N4 Cr1 125.3(2) . . ?
C53 N5 Cr1 129.0(2) . . ?
C53 N5 C55 107.1(3) . . ?
C55 N5 Cr1 123.8(2) . . ?
C29 N6 Cr1 127.7(2) . . ?
C44 N6 Cr1 127.1(2) . . ?
C44 N6 C29 105.2(3) . . ?
O5 C1 C5 116.3(3) . . ?
N1 C1 O5 117.1(3) . . ?
N1 C1 C5 126.6(3) . . ?
O5 C2 H2A 111.0 . . ?
O5 C2 H2B 111.0 . . ?
O5 C2 C3 103.6(2) . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
N1 C3 C2 102.0(2) . . ?
N1 C3 H3 110.6 . . ?
N1 C3 C4 110.3(3) . . ?
C2 C3 H3 110.6 . . ?
C4 C3 C2 112.5(3) . . ?
C4 C3 H3 110.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C1 120.3(3) . . ?
C16 C5 C1 121.2(3) . . ?
C16 C5 C6 118.4(3) . . ?
N2 C6 C5 127.8(3) . . ?
N2 C6 C9 112.3(3) . . ?
C5 C6 C9 119.9(3) . . ?
N2 C7 C8 112.1(3) . . ?
N2 C7 C20 128.5(3) . . ?
C20 C7 C8 119.5(3) . . ?
C7 C8 C9 105.3(3) . . ?
C17 C8 C7 120.5(3) . . ?
C17 C8 C9 134.1(3) . . ?
C6 C9 C8 105.0(3) . . ?
C10 C9 C6 120.5(3) . . ?
C10 C9 C8 134.5(3) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 C16 118.3(3) . . ?
C16 C11 C12 119.4(3) . . ?
C13 C12 C11 111.4(3) . . ?
C14 C12 C11 111.5(3) . . ?
C14 C12 C13 108.1(3) . . ?
C14 C12 C15 108.9(4) . . ?
C15 C12 C11 107.6(3) . . ?
C15 C12 C13 109.3(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 C11 122.5(3) . . ?
C5 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
C8 C17 H17 119.8 . . ?
C8 C17 C18 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C25 119.7(3) . . ?
C19 C18 C17 118.3(3) . . ?
C19 C18 C25 121.9(3) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.4(3) . . ?
C20 C19 H19 118.8 . . ?
C7 C20 C21 120.0(3) . . ?
C19 C20 C7 118.8(3) . . ?
C19 C20 C21 121.1(3) . . ?
O1 C21 C20 116.6(3) . . ?
N3 C21 O1 116.8(3) . . ?
N3 C21 C20 126.6(3) . . ?
O1 C22 H22A 111.0 . . ?
O1 C22 H22B 111.0 . . ?
O1 C22 C23 103.6(2) . . ?
H22A C22 H22B 109.0 . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
N3 C23 C22 102.2(3) . . ?
N3 C23 H23 110.4 . . ?
N3 C23 C24 110.7(3) . . ?
C22 C23 H23 110.4 . . ?
C24 C23 C22 112.6(3) . . ?
C24 C23 H23 110.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C18 107.5(3) . . ?
C26 C25 C27 109.0(4) . . ?
C26 C25 C28 108.7(3) . . ?
C27 C25 C18 111.4(3) . . ?
C27 C25 C28 107.8(3) . . ?
C28 C25 C18 112.4(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C30 112.1(3) . . ?
N6 C29 C52 128.1(3) . . ?
C52 C29 C30 119.8(3) . . ?
C29 C30 C31 105.7(3) . . ?
C45 C30 C29 120.7(3) . . ?
C45 C30 C31 133.6(3) . . ?
C32 C31 C30 134.1(3) . . ?
C32 C31 C44 121.2(3) . . ?
C44 C31 C30 104.7(3) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 119.4(3) . . ?
C38 C33 C32 118.6(3) . . ?
C38 C33 C34 122.0(3) . . ?
C33 C34 C35 109.9(3) . . ?
C33 C34 C37 108.1(3) . . ?
C36 C34 C33 112.8(3) . . ?
C36 C34 C35 108.5(3) . . ?
C36 C34 C37 108.7(3) . . ?
C37 C34 C35 108.8(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38 118.7 . . ?
C33 C38 C39 122.6(3) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C40 121.3(3) . . ?
C44 C39 C38 118.5(3) . . ?
C44 C39 C40 120.2(3) . . ?
O3 C40 C39 116.2(3) . . ?
N4 C40 O3 117.0(3) . . ?
N4 C40 C39 126.8(3) . . ?
O3 C41 H41A 111.1 . . ?
O3 C41 H41B 111.1 . . ?
O3 C41 C42 103.3(3) . . ?
H41A C41 H41B 109.1 . . ?
C42 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
N4 C42 C41 101.9(3) . . ?
N4 C42 H42 110.4 . . ?
N4 C42 C43 111.0(3) . . ?
C41 C42 H42 110.4 . . ?
C43 C42 C41 112.3(3) . . ?
C43 C42 H42 110.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C44 C31 112.3(3) . . ?
N6 C44 C39 128.8(3) . . ?
C39 C44 C31 118.9(3) . . ?
C30 C45 H45 119.7 . . ?
C30 C45 C46 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 118.7(3) . . ?
C45 C46 C51 118.4(3) . . ?
C51 C46 C47 123.0(3) . . ?
C46 C47 C48 109.3(3) . . ?
C49 C47 C46 112.6(3) . . ?
C49 C47 C48 108.2(3) . . ?
C49 C47 C50 108.0(3) . . ?
C50 C47 C46 109.2(3) . . ?
C50 C47 C48 109.4(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51 118.9 . . ?
C46 C51 C52 122.3(3) . . ?
C52 C51 H51 118.9 . . ?
C29 C52 C51 118.2(3) . . ?
C29 C52 C53 120.4(3) . . ?
C51 C52 C53 121.4(3) . . ?
O4 C53 C52 116.7(3) . . ?
N5 C53 O4 116.8(3) . . ?
N5 C53 C52 126.4(3) . . ?
O4 C54 H54A 110.9 . . ?
O4 C54 H54B 110.9 . . ?
O4 C54 C55 104.1(3) . . ?
H54A C54 H54B 109.0 . . ?
C55 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
N5 C55 C54 102.3(3) . . ?
N5 C55 H55 110.1 . . ?
N5 C55 C56 111.6(3) . . ?
C54 C55 H55 110.1 . . ?
C56 C55 C54 112.3(3) . . ?
C56 C55 H55 110.1 . . ?
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 . . ?
Cl3 C58 Cl4 111.6(3) . . ?
Cl3 C58 H58A 109.3 . . ?
Cl3 C58 H58B 109.3 . . ?
Cl4 C58 H58A 109.3 . . ?
Cl4 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
F1 P1 F2 89.77(15) . . ?
F1 P1 F3 90.19(15) . . ?
F1 P1 F4 89.80(13) . . ?
F1 P1 F6 89.64(15) . . ?
F2 P1 F4 89.73(15) . . ?
F2 P1 F6 90.21(15) . . ?
F3 P1 F2 179.88(19) . . ?
F3 P1 F4 90.15(14) . . ?
F3 P1 F6 89.90(15) . . ?
F4 P1 F6 179.44(16) . . ?
F5 P1 F1 179.60(18) . . ?
F5 P1 F2 90.60(17) . . ?
F5 P1 F3 89.43(16) . . ?
F5 P1 F4 90.05(15) . . ?
F5 P1 F6 90.51(15) . . ?
Cl1 C57 Cl2 112.0(3) . . ?
Cl1 C57 H57A 109.2 . . ?
Cl1 C57 H57B 109.2 . . ?
Cl2 C57 H57A 109.2 . . ?
Cl2 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
Cl1A C57A Cl2A 107(2) . . ?
Cl1A C57A H57C 110.2 . . ?
Cl1A C57A H57D 110.2 . . ?
Cl2A C57A H57C 110.2 . . ?
Cl2A C57A H57D 110.2 . . ?
H57C C57A H57D 108.5 . . ?

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
Cr1 N1 C1 O5 166.3(2) . . . . ?
Cr1 N1 C1 C5 -15.7(5) . . . . ?
Cr1 N1 C3 C2 -154.9(2) . . . . ?
Cr1 N1 C3 C4 85.4(3) . . . . ?
Cr1 N2 C6 C5 -1.3(5) . . . . ?
Cr1 N2 C6 C9 179.9(2) . . . . ?
Cr1 N2 C7 C8 -179.8(2) . . . . ?
Cr1 N2 C7 C20 1.0(5) . . . . ?
Cr1 N3 C21 O1 170.4(2) . . . . ?
Cr1 N3 C21 C20 -11.9(5) . . . . ?
Cr1 N3 C23 C22 -158.9(2) . . . . ?
Cr1 N3 C23 C24 80.9(3) . . . . ?
Cr1 N4 C40 O3 170.0(2) . . . . ?
Cr1 N4 C40 C39 -10.9(5) . . . . ?
Cr1 N4 C42 C41 -158.1(2) . . . . ?
Cr1 N4 C42 C43 82.1(3) . . . . ?
Cr1 N5 C53 O4 172.2(2) . . . . ?
Cr1 N5 C53 C52 -9.4(5) . . . . ?
Cr1 N5 C55 C54 -162.3(2) . . . . ?
Cr1 N5 C55 C56 77.4(3) . . . . ?
Cr1 N6 C29 C30 178.5(2) . . . . ?
Cr1 N6 C29 C52 -2.0(5) . . . . ?
Cr1 N6 C44 C31 -178.9(2) . . . . ?
Cr1 N6 C44 C39 0.1(5) . . . . ?
O1 C22 C23 N3 -21.1(3) . . . . ?
O1 C22 C23 C24 97.7(3) . . . . ?
O3 C41 C42 N4 -22.0(3) . . . . ?
O3 C41 C42 C43 96.9(3) . . . . ?
O4 C54 C55 N5 -18.5(3) . . . . ?
O4 C54 C55 C56 101.3(3) . . . . ?
O5 C1 C5 C6 -177.6(3) . . . . ?
O5 C1 C5 C16 5.0(5) . . . . ?
O5 C2 C3 N1 -22.5(3) . . . . ?
O5 C2 C3 C4 95.6(3) . . . . ?
N1 C1 C5 C6 4.4(5) . . . . ?
N1 C1 C5 C16 -173.0(3) . . . . ?
N2 C6 C9 C8 0.6(4) . . . . ?
N2 C6 C9 C10 -179.9(3) . . . . ?
N2 C7 C8 C9 -0.7(4) . . . . ?
N2 C7 C8 C17 -177.7(3) . . . . ?
N2 C7 C20 C19 178.4(3) . . . . ?
N2 C7 C20 C21 0.6(5) . . . . ?
N6 C29 C30 C31 0.0(4) . . . . ?
N6 C29 C30 C45 -179.3(3) . . . . ?
N6 C29 C52 C51 179.7(3) . . . . ?
N6 C29 C52 C53 2.4(5) . . . . ?
C1 O5 C2 C3 19.8(3) . . . . ?
C1 N1 C3 C2 17.9(3) . . . . ?
C1 N1 C3 C4 -101.8(3) . . . . ?
C1 C5 C6 N2 4.7(5) . . . . ?
C1 C5 C6 C9 -176.6(3) . . . . ?
C1 C5 C16 C11 175.5(3) . . . . ?
C2 O5 C1 N1 -9.2(4) . . . . ?
C2 O5 C1 C5 172.6(3) . . . . ?
C3 N1 C1 O5 -6.2(4) . . . . ?
C3 N1 C1 C5 171.8(3) . . . . ?
C5 C6 C9 C8 -178.4(3) . . . . ?
C5 C6 C9 C10 1.2(5) . . . . ?
C6 N2 C7 C8 1.0(4) . . . . ?
C6 N2 C7 C20 -178.1(3) . . . . ?
C6 C5 C16 C11 -1.9(5) . . . . ?
C6 C9 C10 C11 -2.2(5) . . . . ?
C7 N2 C6 C5 177.8(3) . . . . ?
C7 N2 C6 C9 -1.0(4) . . . . ?
C7 C8 C9 C6 0.1(3) . . . . ?
C7 C8 C9 C10 -179.4(4) . . . . ?
C7 C8 C17 C18 -0.8(5) . . . . ?
C7 C20 C21 O1 -177.0(3) . . . . ?
C7 C20 C21 N3 5.2(5) . . . . ?
C8 C7 C20 C19 -0.7(5) . . . . ?
C8 C7 C20 C21 -178.5(3) . . . . ?
C8 C9 C10 C11 177.1(4) . . . . ?
C8 C17 C18 C19 -0.9(5) . . . . ?
C8 C17 C18 C25 174.3(3) . . . . ?
C9 C8 C17 C18 -176.7(3) . . . . ?
C9 C10 C11 C12 -173.0(3) . . . . ?
C9 C10 C11 C16 1.2(5) . . . . ?
C10 C11 C12 C13 -139.9(4) . . . . ?
C10 C11 C12 C14 -19.0(5) . . . . ?
C10 C11 C12 C15 100.3(4) . . . . ?
C10 C11 C16 C5 0.9(5) . . . . ?
C12 C11 C16 C5 175.2(3) . . . . ?
C16 C5 C6 N2 -177.9(3) . . . . ?
C16 C5 C6 C9 0.9(5) . . . . ?
C16 C11 C12 C13 46.0(5) . . . . ?
C16 C11 C12 C14 166.9(4) . . . . ?
C16 C11 C12 C15 -73.8(4) . . . . ?
C17 C8 C9 C6 176.4(4) . . . . ?
C17 C8 C9 C10 -3.0(7) . . . . ?
C17 C18 C19 C20 1.8(5) . . . . ?
C17 C18 C25 C26 -74.7(4) . . . . ?
C17 C18 C25 C27 44.6(4) . . . . ?
C17 C18 C25 C28 165.7(3) . . . . ?
C18 C19 C20 C7 -1.0(5) . . . . ?
C18 C19 C20 C21 176.8(3) . . . . ?
C19 C18 C25 C26 100.3(4) . . . . ?
C19 C18 C25 C27 -140.4(3) . . . . ?
C19 C18 C25 C28 -19.3(5) . . . . ?
C19 C20 C21 O1 5.2(5) . . . . ?
C19 C20 C21 N3 -172.6(3) . . . . ?
C20 C7 C8 C9 178.5(3) . . . . ?
C20 C7 C8 C17 1.6(5) . . . . ?
C21 O1 C22 C23 19.4(3) . . . . ?
C21 N3 C23 C22 16.0(3) . . . . ?
C21 N3 C23 C24 -104.1(3) . . . . ?
C22 O1 C21 N3 -10.2(4) . . . . ?
C22 O1 C21 C20 171.8(3) . . . . ?
C23 N3 C21 O1 -4.3(4) . . . . ?
C23 N3 C21 C20 173.4(3) . . . . ?
C25 C18 C19 C20 -173.3(3) . . . . ?
C29 N6 C44 C31 -1.0(4) . . . . ?
C29 N6 C44 C39 178.0(3) . . . . ?
C29 C30 C31 C32 179.4(4) . . . . ?
C29 C30 C31 C44 -0.6(3) . . . . ?
C29 C30 C45 C46 -0.8(5) . . . . ?
C29 C52 C53 O4 -178.0(3) . . . . ?
C29 C52 C53 N5 3.6(5) . . . . ?
C30 C29 C52 C51 -0.8(4) . . . . ?
C30 C29 C52 C53 -178.1(3) . . . . ?
C30 C31 C32 C33 178.2(3) . . . . ?
C30 C31 C44 N6 1.0(4) . . . . ?
C30 C31 C44 C39 -178.1(3) . . . . ?
C30 C45 C46 C47 179.9(3) . . . . ?
C30 C45 C46 C51 0.2(5) . . . . ?
C31 C30 C45 C46 -179.9(3) . . . . ?
C31 C32 C33 C34 179.6(3) . . . . ?
C31 C32 C33 C38 0.4(5) . . . . ?
C32 C31 C44 N6 -179.0(3) . . . . ?
C32 C31 C44 C39 1.9(5) . . . . ?
C32 C33 C34 C35 53.3(4) . . . . ?
C32 C33 C34 C36 174.4(3) . . . . ?
C32 C33 C34 C37 -65.4(4) . . . . ?
C32 C33 C38 C39 0.8(5) . . . . ?
C33 C38 C39 C40 176.7(3) . . . . ?
C33 C38 C39 C44 -0.8(5) . . . . ?
C34 C33 C38 C39 -178.2(3) . . . . ?
C38 C33 C34 C35 -127.7(3) . . . . ?
C38 C33 C34 C36 -6.5(4) . . . . ?
C38 C33 C34 C37 113.7(3) . . . . ?
C38 C39 C40 O3 4.6(4) . . . . ?
C38 C39 C40 N4 -174.5(3) . . . . ?
C38 C39 C44 N6 -179.6(3) . . . . ?
C38 C39 C44 C31 -0.6(4) . . . . ?
C40 O3 C41 C42 20.1(3) . . . . ?
C40 N4 C42 C41 16.8(4) . . . . ?
C40 N4 C42 C43 -103.0(3) . . . . ?
C40 C39 C44 N6 2.9(5) . . . . ?
C40 C39 C44 C31 -178.1(3) . . . . ?
C41 O3 C40 N4 -10.5(4) . . . . ?
C41 O3 C40 C39 170.4(3) . . . . ?
C42 N4 C40 O3 -4.8(4) . . . . ?
C42 N4 C40 C39 174.3(3) . . . . ?
C44 N6 C29 C30 0.6(3) . . . . ?
C44 N6 C29 C52 -179.9(3) . . . . ?
C44 C31 C32 C33 -1.8(5) . . . . ?
C44 C39 C40 O3 -178.0(3) . . . . ?
C44 C39 C40 N4 2.9(5) . . . . ?
C45 C30 C31 C32 -1.5(7) . . . . ?
C45 C30 C31 C44 178.6(3) . . . . ?
C45 C46 C47 C48 -60.5(4) . . . . ?
C45 C46 C47 C49 179.2(3) . . . . ?
C45 C46 C47 C50 59.1(4) . . . . ?
C45 C46 C51 C52 0.1(5) . . . . ?
C46 C51 C52 C29 0.2(4) . . . . ?
C46 C51 C52 C53 177.4(3) . . . . ?
C47 C46 C51 C52 -179.6(3) . . . . ?
C51 C46 C47 C48 119.2(4) . . . . ?
C51 C46 C47 C49 -1.1(5) . . . . ?
C51 C46 C47 C50 -121.2(4) . . . . ?
C51 C52 C53 O4 4.8(4) . . . . ?
C51 C52 C53 N5 -173.6(3) . . . . ?
C52 C29 C30 C31 -179.6(3) . . . . ?
C52 C29 C30 C45 1.2(5) . . . . ?
C53 O4 C54 C55 16.8(3) . . . . ?
C53 N5 C55 C54 14.3(3) . . . . ?
C53 N5 C55 C56 -106.0(3) . . . . ?
C54 O4 C53 N5 -8.5(4) . . . . ?
C54 O4 C53 C52 172.9(3) . . . . ?
C55 N5 C53 O4 -4.2(4) . . . . ?
C55 N5 C53 C52 174.2(3) . . . . ?

_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_cxy1887_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2dmdk0
_database_code_depnum_ccdc_archive 'CCDC 2223182'
loop_
_audit_author_name
_audit_author_address
yangqingqing
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-02-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H68 Cr N6 O4, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C58 H72 Cl4 Cr F6 N6 O4 P'
_chemical_formula_weight         1255.98
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.2991(5)
_cell_length_b                   19.7818(8)
_cell_length_c                   12.9910(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.9030(10)
_cell_angle_gamma                90
_cell_volume                     3039.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9032
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0860 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.9436.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                15963
_reflns_number_total             18667
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 6775 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         18667
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+0.9814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4A-C58A = Cl4-C58 = Cl3A-C58A = Cl3-C58
 1.79 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl4) = Uanis(Cl4A)
Uanis(C58) = Uanis(C58A)
Uanis(Cl3) = Uanis(Cl3A)
4. Others
 Sof(Cl3A)=Sof(Cl4A)=Sof(C58A)=Sof(H58C)=Sof(H58D)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C58)=Sof(H58A)=Sof(H58B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C26(H26), C29(H29), C46(H46)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C27(H27A,H27B), C31(H31A,H31B), C47(H47A,H47B), C57(H57A,H57B),
 C58(H58A,H58B), C58A(H58C,H58D)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C17(H17), C23(H23), C37(H37), C43(H43), C50(H50), C56(H56)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C)
;
_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 0.16327(3) 0.44431(2) 0.32556(3) 0.01179(8) Uani 1 1 d . . . . .
O1 O -0.12603(16) 0.39856(10) 0.06972(15) 0.0173(4) Uani 1 1 d . . . . .
O2 O 0.31617(17) 0.31473(9) 0.14312(15) 0.0175(4) Uani 1 1 d . . . . .
O3 O 0.08244(17) 0.63028(10) 0.45376(16) 0.0197(4) Uani 1 1 d . . . . .
O4 O 0.38153(14) 0.43996(11) 0.64145(13) 0.0171(3) Uani 1 1 d . . . . .
N1 N 0.23409(18) 0.36779(11) 0.25494(18) 0.0134(4) Uani 1 1 d . . . . .
N2 N 0.09651(19) 0.52545(11) 0.39078(17) 0.0145(4) Uani 1 1 d . . . . .
N3 N 0.29488(17) 0.44476(12) 0.46514(16) 0.0136(4) Uani 1 1 d . . . . .
N4 N 0.08364(18) 0.37847(11) 0.39501(17) 0.0132(4) Uani 1 1 d . . . . .
N5 N 0.02736(17) 0.43946(11) 0.19034(15) 0.0131(4) Uani 1 1 d . . . . .
N6 N 0.24401(18) 0.51058(11) 0.25793(17) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.2479(2) 0.57985(13) 0.2713(2) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.3151(2) 0.61170(13) 0.2121(2) 0.0149(5) Uani 1 1 d . . . . .
C3 C 0.3572(2) 0.55696(13) 0.1599(2) 0.0155(5) Uani 1 1 d . . . . .
C4 C 0.3110(2) 0.49735(13) 0.1909(2) 0.0143(5) Uani 1 1 d . . . . .
C5 C 0.3361(2) 0.43450(12) 0.15242(19) 0.0144(5) Uani 1 1 d . . . . .
C6 C 0.2924(2) 0.37277(13) 0.1864(2) 0.0148(5) Uani 1 1 d . . . . .
C7 C 0.2181(2) 0.29420(13) 0.2718(2) 0.0167(5) Uani 1 1 d . . . . .
H7 H 0.136866 0.284482 0.266050 0.020 Uiso 1 1 calc R U . . .
C8 C 0.2521(3) 0.26193(14) 0.1783(2) 0.0199(5) Uani 1 1 d . . . . .
H8A H 0.299286 0.221278 0.201943 0.024 Uiso 1 1 calc R U . . .
H8B H 0.184577 0.249065 0.120275 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2923(3) 0.27059(14) 0.3797(2) 0.0223(6) Uani 1 1 d . . . . .
H9A H 0.371877 0.279013 0.383494 0.033 Uiso 1 1 calc R U . . .
H9B H 0.280813 0.222098 0.387967 0.033 Uiso 1 1 calc R U . . .
H9C H 0.272176 0.295461 0.437048 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4078(2) 0.43296(14) 0.0845(2) 0.0172(5) Uani 1 1 d . . . . .
H10 H 0.424970 0.390632 0.058169 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4546(2) 0.49174(14) 0.0546(2) 0.0166(5) Uani 1 1 d . . . . .
C12 C 0.4284(2) 0.55393(14) 0.0935(2) 0.0178(5) Uani 1 1 d . . . . .
H12 H 0.459621 0.594381 0.074372 0.021 Uiso 1 1 calc R U . . .
C13 C 0.5338(2) 0.49118(14) -0.0183(2) 0.0197(5) Uani 1 1 d . . . . .
C14 C 0.4815(3) 0.53395(17) -0.1179(2) 0.0289(7) Uani 1 1 d . . . . .
H14A H 0.532339 0.534470 -0.164297 0.043 Uiso 1 1 calc R U . . .
H14B H 0.470021 0.580257 -0.096233 0.043 Uiso 1 1 calc R U . . .
H14C H 0.408586 0.514469 -0.157013 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5529(3) 0.42006(16) -0.0554(3) 0.0317(7) Uani 1 1 d . . . . .
H15A H 0.479954 0.399766 -0.092395 0.048 Uiso 1 1 calc R U . . .
H15B H 0.590154 0.392343 0.006761 0.048 Uiso 1 1 calc R U . . .
H15C H 0.600790 0.422397 -0.104441 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6484(3) 0.5208(2) 0.0423(3) 0.0342(7) Uani 1 1 d . . . . .
H16A H 0.681449 0.493414 0.106065 0.051 Uiso 1 1 calc R U . . .
H16B H 0.638051 0.567307 0.063929 0.051 Uiso 1 1 calc R U . . .
H16C H 0.699111 0.520711 -0.004196 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3284(2) 0.68125(13) 0.2135(2) 0.0164(5) Uani 1 1 d . . . . .
H17 H 0.372105 0.701722 0.171966 0.020 Uiso 1 1 calc R U . . .
C18 C 0.2777(2) 0.72140(13) 0.2760(2) 0.0152(5) Uani 1 1 d . . . . .
C19 C 0.2928(2) 0.79838(13) 0.2757(2) 0.0182(5) Uani 1 1 d . . . . .
C20 C 0.4190(3) 0.81630(15) 0.3026(2) 0.0249(6) Uani 1 1 d . . . . .
H20A H 0.427612 0.865477 0.300160 0.037 Uiso 1 1 calc R U . . .
H20B H 0.452395 0.795084 0.250230 0.037 Uiso 1 1 calc R U . . .
H20C H 0.457475 0.799776 0.374441 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2419(3) 0.83378(15) 0.3562(3) 0.0281(7) Uani 1 1 d . . . . .
H21A H 0.160377 0.825079 0.337546 0.042 Uiso 1 1 calc R U . . .
H21B H 0.255216 0.882558 0.354515 0.042 Uiso 1 1 calc R U . . .
H21C H 0.277439 0.816410 0.428251 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2333(3) 0.82463(14) 0.1629(2) 0.0236(6) Uani 1 1 d . . . . .
H22A H 0.152815 0.812902 0.144905 0.035 Uiso 1 1 calc R U . . .
H22B H 0.267542 0.803843 0.110846 0.035 Uiso 1 1 calc R U . . .
H22C H 0.241457 0.873854 0.161052 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2141(2) 0.68981(13) 0.3354(2) 0.0156(5) Uani 1 1 d . . . . .
H23 H 0.180746 0.716901 0.378881 0.019 Uiso 1 1 calc R U . . .
C24 C 0.1969(2) 0.61950(13) 0.3339(2) 0.0141(5) Uani 1 1 d . . . . .
C25 C 0.1250(2) 0.58874(13) 0.3925(2) 0.0145(5) Uani 1 1 d . . . . .
C26 C 0.0120(2) 0.52005(14) 0.4549(2) 0.0196(5) Uani 1 1 d . . . . .
H26 H 0.030802 0.480813 0.505214 0.024 Uiso 1 1 calc R U . . .
C27 C 0.0306(3) 0.58691(15) 0.5178(3) 0.0256(6) Uani 1 1 d . . . . .
H27A H -0.042046 0.606011 0.523181 0.031 Uiso 1 1 calc R U . . .
H27B H 0.081463 0.580500 0.590664 0.031 Uiso 1 1 calc R U . . .
C28 C -0.1072(3) 0.51324(17) 0.3827(3) 0.0293(7) Uani 1 1 d . . . . .
H28A H -0.125481 0.552738 0.335583 0.044 Uiso 1 1 calc R U . . .
H28B H -0.160471 0.510390 0.426515 0.044 Uiso 1 1 calc R U . . .
H28C H -0.112816 0.472195 0.339330 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4052(2) 0.48094(13) 0.4796(2) 0.0154(5) Uani 1 1 d . . . . .
H29 H 0.393293 0.525217 0.441035 0.019 Uiso 1 1 calc R U . . .
C30 C 0.4874(2) 0.43714(16) 0.4407(2) 0.0211(5) Uani 1 1 d . . . . .
H30A H 0.496678 0.393606 0.478076 0.032 Uiso 1 1 calc R U . . .
H30B H 0.560750 0.459992 0.455287 0.032 Uiso 1 1 calc R U . . .
H30C H 0.457779 0.429563 0.363473 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4427(2) 0.49202(14) 0.6006(2) 0.0184(5) Uani 1 1 d . . . . .
H31A H 0.525468 0.486104 0.629302 0.022 Uiso 1 1 calc R U . . .
H31B H 0.421699 0.537755 0.619469 0.022 Uiso 1 1 calc R U . . .
C32 C 0.2949(2) 0.42148(13) 0.5579(2) 0.0148(5) Uani 1 1 d . . . . .
C33 C 0.2125(2) 0.37603(13) 0.5812(2) 0.0156(5) Uani 1 1 d . . . . .
C34 C 0.1167(2) 0.35641(13) 0.4998(2) 0.0138(5) Uani 1 1 d . . . . .
C35 C -0.0170(2) 0.34572(13) 0.3495(2) 0.0145(5) Uani 1 1 d . . . . .
C36 C -0.0484(2) 0.30189(13) 0.4231(2) 0.0144(5) Uani 1 1 d . . . . .
C37 C -0.1499(2) 0.26651(13) 0.3923(2) 0.0159(5) Uani 1 1 d . . . . .
H37 H -0.170686 0.237696 0.442244 0.019 Uiso 1 1 calc R U . . .
C38 C -0.2219(2) 0.27277(13) 0.2886(2) 0.0153(5) Uani 1 1 d . . . . .
C39 C -0.3384(2) 0.23853(15) 0.2595(2) 0.0192(5) Uani 1 1 d . . . . .
C40 C -0.4149(3) 0.2805(2) 0.3102(3) 0.0432(9) Uani 1 1 d . . . . .
H40A H -0.421796 0.326471 0.280886 0.065 Uiso 1 1 calc R U . . .
H40B H -0.381908 0.282384 0.387925 0.065 Uiso 1 1 calc R U . . .
H40C H -0.489887 0.259608 0.294290 0.065 Uiso 1 1 calc R U . . .
C41 C -0.3922(3) 0.23525(17) 0.1383(2) 0.0265(6) Uani 1 1 d . . . . .
H41A H -0.465815 0.212717 0.123702 0.040 Uiso 1 1 calc R U . . .
H41B H -0.342747 0.209746 0.104651 0.040 Uiso 1 1 calc R U . . .
H41C H -0.402425 0.281182 0.108920 0.040 Uiso 1 1 calc R U . . .
C42 C -0.3309(3) 0.16609(17) 0.3026(3) 0.0344(8) Uani 1 1 d . . . . .
H42A H -0.299785 0.166705 0.380561 0.052 Uiso 1 1 calc R U . . .
H42B H -0.281502 0.139293 0.270605 0.052 Uiso 1 1 calc R U . . .
H42C H -0.406541 0.145921 0.284125 0.052 Uiso 1 1 calc R U . . .
C43 C -0.1880(2) 0.31493(13) 0.2163(2) 0.0159(5) Uani 1 1 d . . . . .
H43 H -0.235182 0.318513 0.145094 0.019 Uiso 1 1 calc R U . . .
C44 C -0.0874(2) 0.35182(13) 0.2450(2) 0.0144(5) Uani 1 1 d . . . . .
C45 C -0.0573(2) 0.39796(13) 0.1699(2) 0.0143(5) Uani 1 1 d . . . . .
C46 C 0.0156(2) 0.48135(13) 0.0921(2) 0.0163(5) Uani 1 1 d . . . . .
H46 H 0.089481 0.484216 0.074108 0.020 Uiso 1 1 calc R U . . .
C47 C -0.0697(2) 0.44024(15) 0.00742(19) 0.0176(5) Uani 1 1 d . . . . .
H47A H -0.124373 0.470230 -0.042059 0.021 Uiso 1 1 calc R U . . .
H47B H -0.031022 0.411885 -0.034510 0.021 Uiso 1 1 calc R U . . .
C48 C -0.0277(2) 0.55154(14) 0.1067(2) 0.0210(5) Uani 1 1 d . . . . .
H48A H -0.100894 0.547902 0.122610 0.031 Uiso 1 1 calc R U . . .
H48B H -0.036578 0.577703 0.040873 0.031 Uiso 1 1 calc R U . . .
H48C H 0.026461 0.574334 0.166105 0.031 Uiso 1 1 calc R U . . .
C49 C 0.0400(2) 0.30904(13) 0.5219(2) 0.0149(5) Uani 1 1 d . . . . .
C50 C 0.0601(2) 0.28134(14) 0.6242(2) 0.0176(5) Uani 1 1 d . . . . .
H50 H 0.009709 0.248272 0.637844 0.021 Uiso 1 1 calc R U . . .
C51 C 0.1533(2) 0.30162(14) 0.7070(2) 0.0190(5) Uani 1 1 d . . . . .
C52 C 0.1710(2) 0.27799(16) 0.8228(2) 0.0227(6) Uani 1 1 d . . . . .
C53 C 0.1333(3) 0.3358(2) 0.8842(3) 0.0358(8) Uani 1 1 d . . . . .
H53A H 0.053791 0.346601 0.850009 0.054 Uiso 1 1 calc R U . . .
H53B H 0.179969 0.375794 0.883260 0.054 Uiso 1 1 calc R U . . .
H53C H 0.141946 0.321810 0.958363 0.054 Uiso 1 1 calc R U . . .
C54 C 0.1012(3) 0.2156(2) 0.8291(3) 0.0429(10) Uani 1 1 d . . . . .
H54A H 0.118698 0.200013 0.903408 0.064 Uiso 1 1 calc R U . . .
H54B H 0.119109 0.179769 0.784246 0.064 Uiso 1 1 calc R U . . .
H54C H 0.020598 0.226755 0.803535 0.064 Uiso 1 1 calc R U . . .
C55 C 0.2956(3) 0.26104(18) 0.8764(2) 0.0290(7) Uani 1 1 d . . . . .
H55A H 0.342203 0.301137 0.875891 0.043 Uiso 1 1 calc R U . . .
H55B H 0.319793 0.224363 0.837031 0.043 Uiso 1 1 calc R U . . .
H55C H 0.304134 0.246810 0.950458 0.043 Uiso 1 1 calc R U . . .
C56 C 0.2276(2) 0.34894(14) 0.6835(2) 0.0186(5) Uani 1 1 d . . . . .
H56 H 0.290915 0.363217 0.739387 0.022 Uiso 1 1 calc R U . . .
Cl1 Cl -0.07043(12) 0.21104(7) 0.04462(9) 0.0624(3) Uani 1 1 d . . . . .
Cl2 Cl -0.17023(11) 0.08695(8) 0.09913(13) 0.0744(4) Uani 1 1 d . . . . .
C57 C -0.0743(3) 0.1531(2) 0.1472(3) 0.0416(9) Uani 1 1 d . . . . .
H57A H 0.002179 0.134069 0.177754 0.050 Uiso 1 1 calc R U . . .
H57B H -0.096516 0.177232 0.205059 0.050 Uiso 1 1 calc R U . . .
P1 P 0.22162(7) 0.05494(4) 0.27372(6) 0.02381(16) Uani 1 1 d . . . . .
F1 F 0.33590(17) 0.09790(10) 0.29996(18) 0.0371(5) Uani 1 1 d . . . . .
F2 F 0.16384(19) 0.11305(12) 0.32739(18) 0.0438(5) Uani 1 1 d . . . . .
F3 F 0.28013(16) -0.00261(10) 0.22074(16) 0.0325(4) Uani 1 1 d . . . . .
F4 F 0.2646(2) 0.01760(12) 0.38698(16) 0.0443(5) Uani 1 1 d . . . . .
F5 F 0.17903(19) 0.09218(11) 0.16050(16) 0.0414(5) Uani 1 1 d . . . . .
F6 F 0.10766(18) 0.01256(13) 0.2465(2) 0.0477(6) Uani 1 1 d . . . . .
Cl3 Cl 0.67569(14) 0.67619(7) 0.36793(11) 0.0577(4) Uani 0.852(2) 1 d D . P A 1
Cl4 Cl 0.49924(14) 0.65396(9) 0.47759(14) 0.0321(3) Uani 0.852(2) 1 d D . P A 1
C58 C 0.5990(4) 0.6159(2) 0.4190(4) 0.0385(10) Uani 0.852(2) 1 d D . P A 1
H58A H 0.652287 0.588098 0.473514 0.046 Uiso 0.852(2) 1 calc R U P A 1
H58B H 0.558712 0.585541 0.360328 0.046 Uiso 0.852(2) 1 calc R U P A 1
Cl3A Cl 0.6193(8) 0.5974(4) 0.3106(6) 0.0577(4) Uani 0.148(2) 1 d D . P A 2
Cl4A Cl 0.5203(10) 0.6494(7) 0.4609(10) 0.0321(3) Uani 0.148(2) 1 d D . P A 2
C58A C 0.6442(19) 0.6489(13) 0.4238(17) 0.0385(10) Uani 0.148(2) 1 d D . P A 2
H58C H 0.706801 0.630571 0.482199 0.046 Uiso 0.148(2) 1 calc R U P A 2
H58D H 0.664224 0.695314 0.406985 0.046 Uiso 0.148(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 2.081(2) . ?
Cr1 N2 2.086(2) . ?
Cr1 N3 2.074(2) . ?
Cr1 N4 1.988(2) . ?
Cr1 N5 2.069(2) . ?
Cr1 N6 1.989(2) . ?
O1 C45 1.344(3) . ?
O1 C47 1.457(3) . ?
O2 C6 1.345(3) . ?
O2 C8 1.456(3) . ?
O3 C25 1.346(3) . ?
O3 C27 1.457(3) . ?
O4 C31 1.458(3) . ?
O4 C32 1.346(3) . ?
N1 C6 1.292(4) . ?
N1 C7 1.493(3) . ?
N2 C25 1.299(3) . ?
N2 C26 1.503(3) . ?
N3 C29 1.500(3) . ?
N3 C32 1.290(3) . ?
N4 C34 1.381(3) . ?
N4 C35 1.378(3) . ?
N5 C45 1.295(3) . ?
N5 C46 1.495(3) . ?
N6 C1 1.380(3) . ?
N6 C4 1.378(3) . ?
C1 C2 1.421(4) . ?
C1 C24 1.397(4) . ?
C2 C3 1.447(4) . ?
C2 C17 1.385(4) . ?
C3 C4 1.415(4) . ?
C3 C12 1.387(4) . ?
C4 C5 1.406(4) . ?
C5 C6 1.450(4) . ?
C5 C10 1.408(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.528(4) . ?
C7 C9 1.521(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.398(4) . ?
C11 C12 1.401(4) . ?
C11 C13 1.535(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.532(4) . ?
C13 C15 1.526(4) . ?
C13 C16 1.530(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.399(4) . ?
C18 C19 1.534(4) . ?
C18 C23 1.388(4) . ?
C19 C20 1.536(4) . ?
C19 C21 1.528(4) . ?
C19 C22 1.539(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.406(4) . ?
C24 C25 1.448(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.538(4) . ?
C26 C28 1.515(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.520(4) . ?
C29 C31 1.528(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.447(4) . ?
C33 C34 1.405(3) . ?
C33 C56 1.397(4) . ?
C34 C49 1.414(4) . ?
C35 C36 1.421(4) . ?
C35 C44 1.401(3) . ?
C36 C37 1.391(3) . ?
C36 C49 1.444(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.400(4) . ?
C38 C39 1.535(4) . ?
C38 C43 1.402(4) . ?
C39 C40 1.533(5) . ?
C39 C41 1.534(4) . ?
C39 C42 1.532(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.396(4) . ?
C44 C45 1.455(4) . ?
C46 H46 1.0000 . ?
C46 C47 1.530(4) . ?
C46 C48 1.517(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.396(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(4) . ?
C51 C52 1.533(4) . ?
C51 C56 1.399(4) . ?
C52 C53 1.536(5) . ?
C52 C54 1.518(4) . ?
C52 C55 1.536(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
Cl1 C57 1.768(4) . ?
Cl2 C57 1.758(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
P1 F1 1.597(2) . ?
P1 F2 1.607(2) . ?
P1 F3 1.600(2) . ?
P1 F4 1.601(2) . ?
P1 F5 1.600(2) . ?
P1 F6 1.588(2) . ?
Cl3 C58 1.759(5) . ?
Cl4 C58 1.778(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Cl3A C58A 1.75(2) . ?
Cl4A C58A 1.72(2) . ?
C58A H58C 0.9900 . ?
C58A H58D 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
N1 Cr1 N2 176.34(9) . . ?
N3 Cr1 N1 93.89(9) . . ?
N3 Cr1 N2 86.64(9) . . ?
N4 Cr1 N1 92.37(9) . . ?
N4 Cr1 N2 91.27(9) . . ?
N4 Cr1 N3 88.26(8) . . ?
N4 Cr1 N5 88.34(8) . . ?
N4 Cr1 N6 179.27(10) . . ?
N5 Cr1 N1 86.00(9) . . ?
N5 Cr1 N2 93.68(9) . . ?
N5 Cr1 N3 176.59(9) . . ?
N6 Cr1 N1 87.97(8) . . ?
N6 Cr1 N2 88.40(9) . . ?
N6 Cr1 N3 91.08(9) . . ?
N6 Cr1 N5 92.32(9) . . ?
C45 O1 C47 105.95(19) . . ?
C6 O2 C8 106.4(2) . . ?
C25 O3 C27 106.3(2) . . ?
C32 O4 C31 105.79(19) . . ?
C6 N1 Cr1 128.86(18) . . ?
C6 N1 C7 107.2(2) . . ?
C7 N1 Cr1 123.82(17) . . ?
C25 N2 Cr1 127.89(18) . . ?
C25 N2 C26 106.5(2) . . ?
C26 N2 Cr1 125.40(17) . . ?
C29 N3 Cr1 125.07(16) . . ?
C32 N3 Cr1 128.00(17) . . ?
C32 N3 C29 106.5(2) . . ?
C34 N4 Cr1 127.28(17) . . ?
C35 N4 Cr1 127.52(17) . . ?
C35 N4 C34 105.2(2) . . ?
C45 N5 Cr1 128.36(17) . . ?
C45 N5 C46 107.0(2) . . ?
C46 N5 Cr1 124.44(16) . . ?
C1 N6 Cr1 127.10(18) . . ?
C4 N6 Cr1 127.69(18) . . ?
C4 N6 C1 105.2(2) . . ?
N6 C1 C2 112.2(2) . . ?
N6 C1 C24 128.7(2) . . ?
C24 C1 C2 119.1(2) . . ?
C1 C2 C3 104.9(2) . . ?
C17 C2 C1 121.2(2) . . ?
C17 C2 C3 133.9(2) . . ?
C4 C3 C2 105.5(2) . . ?
C12 C3 C2 133.7(3) . . ?
C12 C3 C4 120.8(2) . . ?
N6 C4 C3 112.2(2) . . ?
N6 C4 C5 128.3(2) . . ?
C5 C4 C3 119.4(2) . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 C10 118.6(2) . . ?
C10 C5 C6 121.3(2) . . ?
O2 C6 C5 116.8(2) . . ?
N1 C6 O2 116.6(2) . . ?
N1 C6 C5 126.6(2) . . ?
N1 C7 H7 110.2 . . ?
N1 C7 C8 102.4(2) . . ?
N1 C7 C9 111.4(2) . . ?
C8 C7 H7 110.2 . . ?
C9 C7 H7 110.2 . . ?
C9 C7 C8 112.2(2) . . ?
O2 C8 C7 103.9(2) . . ?
O2 C8 H8A 111.0 . . ?
O2 C8 H8B 111.0 . . ?
C7 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10 118.9 . . ?
C11 C10 C5 122.1(2) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 C13 123.0(2) . . ?
C12 C11 C13 118.5(2) . . ?
C3 C12 C11 120.6(3) . . ?
C3 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C11 109.1(2) . . ?
C15 C13 C11 112.3(2) . . ?
C15 C13 C14 107.9(3) . . ?
C15 C13 C16 108.4(3) . . ?
C16 C13 C11 109.3(2) . . ?
C16 C13 C14 109.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 H17 119.9 . . ?
C2 C17 C18 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.3(2) . . ?
C23 C18 C17 118.4(2) . . ?
C23 C18 C19 122.3(2) . . ?
C18 C19 C20 110.1(2) . . ?
C18 C19 C22 108.1(2) . . ?
C20 C19 C22 109.0(2) . . ?
C21 C19 C18 112.4(2) . . ?
C21 C19 C20 108.5(2) . . ?
C21 C19 C22 108.7(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23 118.5 . . ?
C18 C23 C24 122.9(2) . . ?
C24 C23 H23 118.5 . . ?
C1 C24 C23 118.2(2) . . ?
C1 C24 C25 120.4(2) . . ?
C23 C24 C25 121.3(2) . . ?
O3 C25 C24 116.5(2) . . ?
N2 C25 O3 116.8(2) . . ?
N2 C25 C24 126.7(2) . . ?
N2 C26 H26 110.3 . . ?
N2 C26 C27 102.0(2) . . ?
N2 C26 C28 111.2(2) . . ?
C27 C26 H26 110.3 . . ?
C28 C26 H26 110.3 . . ?
C28 C26 C27 112.5(3) . . ?
O3 C27 C26 103.2(2) . . ?
O3 C27 H27A 111.1 . . ?
O3 C27 H27B 111.1 . . ?
C26 C27 H27A 111.1 . . ?
C26 C27 H27B 111.1 . . ?
H27A C27 H27B 109.1 . . ?
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 . . ?
N3 C29 H29 110.6 . . ?
N3 C29 C30 110.3(2) . . ?
N3 C29 C31 101.9(2) . . ?
C30 C29 H29 110.6 . . ?
C30 C29 C31 112.6(2) . . ?
C31 C29 H29 110.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C29 103.4(2) . . ?
O4 C31 H31A 111.1 . . ?
O4 C31 H31B 111.1 . . ?
C29 C31 H31A 111.1 . . ?
C29 C31 H31B 111.1 . . ?
H31A C31 H31B 109.0 . . ?
O4 C32 C33 116.4(2) . . ?
N3 C32 O4 117.0(2) . . ?
N3 C32 C33 126.6(2) . . ?
C34 C33 C32 120.3(2) . . ?
C56 C33 C32 121.3(2) . . ?
C56 C33 C34 118.4(2) . . ?
N4 C34 C33 127.9(2) . . ?
N4 C34 C49 112.1(2) . . ?
C33 C34 C49 120.0(2) . . ?
N4 C35 C36 112.1(2) . . ?
N4 C35 C44 128.3(2) . . ?
C44 C35 C36 119.6(2) . . ?
C35 C36 C49 105.1(2) . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 C49 134.7(2) . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 120.9(2) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 119.9(2) . . ?
C37 C38 C43 118.1(2) . . ?
C43 C38 C39 121.8(2) . . ?
C40 C39 C38 107.2(2) . . ?
C40 C39 C41 108.7(3) . . ?
C41 C39 C38 112.5(2) . . ?
C42 C39 C38 111.4(2) . . ?
C42 C39 C40 109.4(3) . . ?
C42 C39 C41 107.5(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43 118.8 . . ?
C44 C43 C38 122.4(2) . . ?
C44 C43 H43 118.8 . . ?
C35 C44 C45 120.0(2) . . ?
C43 C44 C35 118.8(2) . . ?
C43 C44 C45 121.2(2) . . ?
O1 C45 C44 116.5(2) . . ?
N5 C45 O1 116.7(2) . . ?
N5 C45 C44 126.7(2) . . ?
N5 C46 H46 110.5 . . ?
N5 C46 C47 101.9(2) . . ?
N5 C46 C48 110.8(2) . . ?
C47 C46 H46 110.5 . . ?
C48 C46 H46 110.5 . . ?
C48 C46 C47 112.4(2) . . ?
O1 C47 C46 103.78(19) . . ?
O1 C47 H47A 111.0 . . ?
O1 C47 H47B 111.0 . . ?
C46 C47 H47A 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C34 C49 C36 105.5(2) . . ?
C50 C49 C34 120.0(2) . . ?
C50 C49 C36 134.5(2) . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.9(2) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 122.2(2) . . ?
C50 C51 C56 118.1(2) . . ?
C56 C51 C52 119.5(2) . . ?
C51 C52 C53 107.5(2) . . ?
C51 C52 C55 111.5(2) . . ?
C54 C52 C51 111.7(2) . . ?
C54 C52 C53 108.7(3) . . ?
C54 C52 C55 107.9(3) . . ?
C55 C52 C53 109.4(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C33 C56 C51 122.6(2) . . ?
C33 C56 H56 118.7 . . ?
C51 C56 H56 118.7 . . ?
Cl1 C57 H57A 109.3 . . ?
Cl1 C57 H57B 109.3 . . ?
Cl2 C57 Cl1 111.7(2) . . ?
Cl2 C57 H57A 109.3 . . ?
Cl2 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
F1 P1 F2 89.70(12) . . ?
F1 P1 F3 89.84(11) . . ?
F1 P1 F4 89.99(13) . . ?
F1 P1 F5 89.91(13) . . ?
F3 P1 F2 179.52(13) . . ?
F3 P1 F4 89.60(12) . . ?
F4 P1 F2 90.29(12) . . ?
F5 P1 F2 89.84(12) . . ?
F5 P1 F3 90.27(12) . . ?
F5 P1 F4 179.84(15) . . ?
F6 P1 F1 179.44(15) . . ?
F6 P1 F2 90.34(13) . . ?
F6 P1 F3 90.12(12) . . ?
F6 P1 F4 90.56(14) . . ?
F6 P1 F5 89.53(13) . . ?
Cl3 C58 Cl4 112.3(3) . . ?
Cl3 C58 H58A 109.2 . . ?
Cl3 C58 H58B 109.2 . . ?
Cl4 C58 H58A 109.2 . . ?
Cl4 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
Cl3A C58A H58C 110.5 . . ?
Cl3A C58A H58D 110.5 . . ?
Cl4A C58A Cl3A 105.9(13) . . ?
Cl4A C58A H58C 110.5 . . ?
Cl4A C58A H58D 110.5 . . ?
H58C C58A H58D 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 N1 C6 O2 -171.79(17) . . . . ?
Cr1 N1 C6 C5 9.1(4) . . . . ?
Cr1 N1 C7 C8 162.40(17) . . . . ?
Cr1 N1 C7 C9 -77.5(3) . . . . ?
Cr1 N2 C25 O3 -169.85(17) . . . . ?
Cr1 N2 C25 C24 11.1(4) . . . . ?
Cr1 N2 C26 C27 157.97(19) . . . . ?
Cr1 N2 C26 C28 -81.9(3) . . . . ?
Cr1 N3 C29 C30 -85.3(2) . . . . ?
Cr1 N3 C29 C31 154.94(18) . . . . ?
Cr1 N3 C32 O4 -166.35(18) . . . . ?
Cr1 N3 C32 C33 15.3(4) . . . . ?
Cr1 N4 C34 C33 1.1(4) . . . . ?
Cr1 N4 C34 C49 -179.66(18) . . . . ?
Cr1 N4 C35 C36 179.79(17) . . . . ?
Cr1 N4 C35 C44 -1.2(4) . . . . ?
Cr1 N5 C45 O1 -170.28(17) . . . . ?
Cr1 N5 C45 C44 11.3(4) . . . . ?
Cr1 N5 C46 C47 159.18(17) . . . . ?
Cr1 N5 C46 C48 -81.0(2) . . . . ?
Cr1 N6 C1 C2 179.05(17) . . . . ?
Cr1 N6 C1 C24 -0.2(4) . . . . ?
Cr1 N6 C4 C3 -178.56(18) . . . . ?
Cr1 N6 C4 C5 1.6(4) . . . . ?
O4 C32 C33 C34 177.2(2) . . . . ?
O4 C32 C33 C56 -4.9(4) . . . . ?
N1 C7 C8 O2 18.0(3) . . . . ?
N2 C26 C27 O3 22.1(3) . . . . ?
N3 C29 C31 O4 22.7(2) . . . . ?
N3 C32 C33 C34 -4.4(4) . . . . ?
N3 C32 C33 C56 173.5(3) . . . . ?
N4 C34 C49 C36 -0.8(3) . . . . ?
N4 C34 C49 C50 -179.9(2) . . . . ?
N4 C35 C36 C37 177.6(2) . . . . ?
N4 C35 C36 C49 0.5(3) . . . . ?
N4 C35 C44 C43 -178.2(3) . . . . ?
N4 C35 C44 C45 -0.6(4) . . . . ?
N5 C46 C47 O1 20.9(3) . . . . ?
N6 C1 C2 C3 -1.1(3) . . . . ?
N6 C1 C2 C17 179.0(2) . . . . ?
N6 C1 C24 C23 179.5(2) . . . . ?
N6 C1 C24 C25 -2.7(4) . . . . ?
N6 C4 C5 C6 -2.2(4) . . . . ?
N6 C4 C5 C10 -179.6(2) . . . . ?
C1 N6 C4 C3 -0.6(3) . . . . ?
C1 N6 C4 C5 179.6(2) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C2 C3 C12 -178.3(3) . . . . ?
C1 C2 C17 C18 1.6(4) . . . . ?
C1 C24 C25 O3 177.8(2) . . . . ?
C1 C24 C25 N2 -3.2(4) . . . . ?
C2 C1 C24 C23 0.2(4) . . . . ?
C2 C1 C24 C25 178.1(2) . . . . ?
C2 C3 C4 N6 -0.1(3) . . . . ?
C2 C3 C4 C5 179.8(2) . . . . ?
C2 C3 C12 C11 179.8(3) . . . . ?
C2 C17 C18 C19 -179.5(2) . . . . ?
C2 C17 C18 C23 -0.3(4) . . . . ?
C3 C2 C17 C18 -178.2(3) . . . . ?
C3 C4 C5 C6 177.9(2) . . . . ?
C3 C4 C5 C10 0.5(4) . . . . ?
C4 N6 C1 C2 1.0(3) . . . . ?
C4 N6 C1 C24 -178.3(3) . . . . ?
C4 C3 C12 C11 0.9(4) . . . . ?
C4 C5 C6 O2 177.5(2) . . . . ?
C4 C5 C6 N1 -3.4(4) . . . . ?
C4 C5 C10 C11 0.1(4) . . . . ?
C5 C10 C11 C12 -0.2(4) . . . . ?
C5 C10 C11 C13 179.4(2) . . . . ?
C6 O2 C8 C7 -16.2(3) . . . . ?
C6 N1 C7 C8 -14.2(3) . . . . ?
C6 N1 C7 C9 105.9(3) . . . . ?
C6 C5 C10 C11 -177.2(2) . . . . ?
C7 N1 C6 O2 4.6(3) . . . . ?
C7 N1 C6 C5 -174.6(2) . . . . ?
C8 O2 C6 N1 7.9(3) . . . . ?
C8 O2 C6 C5 -172.9(2) . . . . ?
C9 C7 C8 O2 -101.5(3) . . . . ?
C10 C5 C6 O2 -5.2(3) . . . . ?
C10 C5 C6 N1 173.9(3) . . . . ?
C10 C11 C12 C3 -0.3(4) . . . . ?
C10 C11 C13 C14 120.8(3) . . . . ?
C10 C11 C13 C15 1.2(4) . . . . ?
C10 C11 C13 C16 -119.2(3) . . . . ?
C12 C3 C4 N6 179.1(2) . . . . ?
C12 C3 C4 C5 -1.1(4) . . . . ?
C12 C11 C13 C14 -59.6(3) . . . . ?
C12 C11 C13 C15 -179.2(3) . . . . ?
C12 C11 C13 C16 60.4(3) . . . . ?
C13 C11 C12 C3 -179.9(2) . . . . ?
C17 C2 C3 C4 -179.5(3) . . . . ?
C17 C2 C3 C12 1.5(5) . . . . ?
C17 C18 C19 C20 -53.3(3) . . . . ?
C17 C18 C19 C21 -174.4(3) . . . . ?
C17 C18 C19 C22 65.7(3) . . . . ?
C17 C18 C23 C24 -1.2(4) . . . . ?
C18 C23 C24 C1 1.2(4) . . . . ?
C18 C23 C24 C25 -176.7(2) . . . . ?
C19 C18 C23 C24 178.1(2) . . . . ?
C23 C18 C19 C20 127.4(3) . . . . ?
C23 C18 C19 C21 6.3(4) . . . . ?
C23 C18 C19 C22 -113.6(3) . . . . ?
C23 C24 C25 O3 -4.5(4) . . . . ?
C23 C24 C25 N2 174.6(3) . . . . ?
C24 C1 C2 C3 178.3(2) . . . . ?
C24 C1 C2 C17 -1.6(4) . . . . ?
C25 O3 C27 C26 -20.2(3) . . . . ?
C25 N2 C26 C27 -16.9(3) . . . . ?
C25 N2 C26 C28 103.2(3) . . . . ?
C26 N2 C25 O3 4.9(3) . . . . ?
C26 N2 C25 C24 -174.2(2) . . . . ?
C27 O3 C25 N2 10.4(3) . . . . ?
C27 O3 C25 C24 -170.4(2) . . . . ?
C28 C26 C27 O3 -97.2(3) . . . . ?
C29 N3 C32 O4 6.6(3) . . . . ?
C29 N3 C32 C33 -171.8(2) . . . . ?
C30 C29 C31 O4 -95.5(2) . . . . ?
C31 O4 C32 N3 9.0(3) . . . . ?
C31 O4 C32 C33 -172.4(2) . . . . ?
C32 O4 C31 C29 -19.8(3) . . . . ?
C32 N3 C29 C30 101.5(2) . . . . ?
C32 N3 C29 C31 -18.2(3) . . . . ?
C32 C33 C34 N4 -4.3(4) . . . . ?
C32 C33 C34 C49 176.4(2) . . . . ?
C32 C33 C56 C51 -175.9(3) . . . . ?
C33 C34 C49 C36 178.5(2) . . . . ?
C33 C34 C49 C50 -0.6(4) . . . . ?
C34 N4 C35 C36 -1.0(3) . . . . ?
C34 N4 C35 C44 178.1(3) . . . . ?
C34 C33 C56 C51 2.1(4) . . . . ?
C34 C49 C50 C51 2.3(4) . . . . ?
C35 N4 C34 C33 -178.2(3) . . . . ?
C35 N4 C34 C49 1.1(3) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C35 C36 C49 C34 0.2(3) . . . . ?
C35 C36 C49 C50 179.1(3) . . . . ?
C35 C44 C45 O1 176.8(2) . . . . ?
C35 C44 C45 N5 -4.8(4) . . . . ?
C36 C35 C44 C43 0.7(4) . . . . ?
C36 C35 C44 C45 178.3(2) . . . . ?
C36 C37 C38 C39 -174.3(2) . . . . ?
C36 C37 C38 C43 0.9(4) . . . . ?
C36 C49 C50 C51 -176.5(3) . . . . ?
C37 C36 C49 C34 -176.3(3) . . . . ?
C37 C36 C49 C50 2.7(5) . . . . ?
C37 C38 C39 C40 75.1(3) . . . . ?
C37 C38 C39 C41 -165.4(3) . . . . ?
C37 C38 C39 C42 -44.6(4) . . . . ?
C37 C38 C43 C44 -1.8(4) . . . . ?
C38 C43 C44 C35 0.9(4) . . . . ?
C38 C43 C44 C45 -176.6(2) . . . . ?
C39 C38 C43 C44 173.3(2) . . . . ?
C43 C38 C39 C40 -99.9(3) . . . . ?
C43 C38 C39 C41 19.6(4) . . . . ?
C43 C38 C39 C42 140.4(3) . . . . ?
C43 C44 C45 O1 -5.6(4) . . . . ?
C43 C44 C45 N5 172.8(3) . . . . ?
C44 C35 C36 C37 -1.5(4) . . . . ?
C44 C35 C36 C49 -178.6(2) . . . . ?
C45 O1 C47 C46 -19.0(3) . . . . ?
C45 N5 C46 C47 -16.1(3) . . . . ?
C45 N5 C46 C48 103.7(3) . . . . ?
C46 N5 C45 O1 4.8(3) . . . . ?
C46 N5 C45 C44 -173.7(2) . . . . ?
C47 O1 C45 N5 9.7(3) . . . . ?
C47 O1 C45 C44 -171.7(2) . . . . ?
C48 C46 C47 O1 -97.8(2) . . . . ?
C49 C36 C37 C38 176.7(3) . . . . ?
C49 C50 C51 C52 173.4(3) . . . . ?
C49 C50 C51 C56 -1.8(4) . . . . ?
C50 C51 C52 C53 -100.8(3) . . . . ?
C50 C51 C52 C54 18.4(4) . . . . ?
C50 C51 C52 C55 139.2(3) . . . . ?
C50 C51 C56 C33 -0.4(4) . . . . ?
C52 C51 C56 C33 -175.8(3) . . . . ?
C56 C33 C34 N4 177.7(3) . . . . ?
C56 C33 C34 C49 -1.6(4) . . . . ?
C56 C51 C52 C53 74.3(3) . . . . ?
C56 C51 C52 C54 -166.5(3) . . . . ?
C56 C51 C52 C55 -45.6(4) . . . . ?

_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_cxy3440_2_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2dmdn3
_database_code_depnum_ccdc_archive 'CCDC 2223185'
loop_
_audit_author_name
_audit_author_address
yangqingqing
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-01-12 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2023-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H60 Cr N6 O4, C H2 Cl2, 2(F3 P0.5)'
_chemical_formula_sum            'C53 H62 Cl2 Cr F6 N6 O4 P'
_chemical_formula_weight         1114.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.3793(15)
_cell_length_b                   19.1458(10)
_cell_length_c                   21.6094(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.666(3)
_cell_angle_gamma                90
_cell_volume                     10294.0(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9107
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.13
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.708
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1364 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.2883.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75165
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.378
_diffrn_reflns_theta_min         2.912
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8247
_reflns_number_total             9400
_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 V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         9400
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+23.5005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F7
 1.62 with sigma of 0.02
 Cl2A-C53A = Cl1A-C53A = Cl1-C53 = Cl2-C53
 1.79 with sigma of 0.02
 F8-F7
 2.28 with sigma of 0.04
 Cl2A-Cl1A = Cl1-Cl2
 2.9 with sigma of 0.04
 P2-F5 \\sim P2-F5A \\sim P2-F4 \\sim P2-F6A \\sim P2-F4A \\sim P2-F6
 with sigma of 0.02
 P1-F2 \\sim P1-F3A \\sim P1-F2A \\sim P1-F1 \\sim P1-F3
 with sigma of 0.02
 O4A-C34 \\sim O4-C34
 with sigma of 0.02
 O4A-C35 \\sim O4-C35
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim F7 \\sim F8: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
P2 \\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) = Uanis(F4A)
Uanis(F6) = Uanis(F6A)
Uanis(F5) = Uanis(F5A)
Uanis(O4) = Uanis(O4A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(C53) = Uanis(C53A)
Uanis(Cl1) = Uanis(Cl1A)
4. Others
 Sof(F7)=Sof(F8)=1-FVAR(1)
 Sof(F2)=Sof(F2A)=Sof(F3)=Sof(F3A)=0.5*FVAR(2)
 Sof(Cl2A)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(Cl1A)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl2)=Sof(C53)=Sof(H53A)=Sof(H53B)=FVAR(2)
 Fixed Sof: O4(0.5) O4A(0.5) H35A(0.5) H35B(0.5) H35C(0.5) H35D(0.5) P2(0.5)
 F4(0.5) F4A(0.5) F5(0.5) F5A(0.5) F6(0.5) F6A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B), C10(H10A,H10B), C28(H28A,H28B),
 C29(H29A,H29B), C35(H35A,H35B), C35(H35C,H35D), C36(H36A,H36B), C53(H53A,H53B),
  C53A(H53C,H53D)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C16(H16), C18(H18), C37(H37), C39(H39), C42(H42), C44(H44)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_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 0.02009(2) 0.23639(2) 0.01314(2) 0.02426(12) Uani 1 1 d . . . . .
O1 O 0.12362(7) 0.39769(9) 0.13123(10) 0.0350(4) Uani 1 1 d . . . . .
O2 O -0.02275(7) 0.03999(9) -0.08829(9) 0.0310(4) Uani 1 1 d . . . . .
O3 O -0.02001(7) 0.34112(9) -0.17441(9) 0.0315(4) Uani 1 1 d . . . . .
O4 O -0.0064(12) 0.1546(16) 0.1791(14) 0.029(4) Uani 0.5 1 d D . P A 1
O4A O -0.0005(12) 0.1627(16) 0.1859(14) 0.029(4) Uani 0.5 1 d D . P A 2
N1 N 0.05893(8) 0.32208(11) 0.06993(11) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.09204(8) 0.19584(10) 0.03221(10) 0.0252(4) Uani 1 1 d . . . . .
N3 N -0.01282(8) 0.14778(11) -0.04391(10) 0.0266(4) Uani 1 1 d . . . . .
N4 N 0.01332(8) 0.28519(11) -0.07401(11) 0.0280(4) Uani 1 1 d . . . . .
N5 N -0.05174(8) 0.27661(10) -0.00361(10) 0.0252(4) Uani 1 1 d . . . . .
N6 N 0.01963(8) 0.18841(10) 0.09815(10) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.10940(10) 0.33700(13) 0.09789(13) 0.0279(5) Uani 1 1 d . . . . .
C2 C 0.07417(11) 0.43200(14) 0.12569(16) 0.0367(6) Uani 1 1 d . . . . .
H2A H 0.069699 0.477906 0.102868 0.044 Uiso 1 1 calc R U . . .
H2B H 0.074370 0.438899 0.171195 0.044 Uiso 1 1 calc R U . . .
C3 C 0.02951(11) 0.38161(14) 0.08284(15) 0.0350(6) Uani 1 1 d . . . . .
H3A H 0.008457 0.366077 0.108062 0.042 Uiso 1 1 calc R U . . .
H3B H 0.004943 0.403714 0.039603 0.042 Uiso 1 1 calc R U . . .
C4 C 0.15275(10) 0.29316(13) 0.09776(13) 0.0276(5) Uani 1 1 d . . . . .
C5 C 0.14141(10) 0.22756(13) 0.06572(12) 0.0264(5) Uani 1 1 d . . . . .
C6 C 0.10354(10) 0.13197(13) 0.01174(12) 0.0269(5) Uani 1 1 d . . . . .
C7 C 0.06716(10) 0.07905(13) -0.02527(12) 0.0271(5) Uani 1 1 d . . . . .
C8 C 0.00991(10) 0.09119(13) -0.05091(12) 0.0269(5) Uani 1 1 d . . . . .
C9 C -0.07774(10) 0.06554(13) -0.11084(14) 0.0325(6) Uani 1 1 d . . . . .
H9A H -0.097213 0.039392 -0.088586 0.039 Uiso 1 1 calc R U . . .
H9B H -0.097653 0.061217 -0.160848 0.039 Uiso 1 1 calc R U . . .
C10 C -0.07088(10) 0.14202(14) -0.08908(14) 0.0318(6) Uani 1 1 d . . . . .
H10A H -0.080872 0.173326 -0.128957 0.038 Uiso 1 1 calc R U . . .
H10B H -0.093096 0.153681 -0.064253 0.038 Uiso 1 1 calc R U . . .
C11 C 0.08798(10) 0.01917(13) -0.04224(12) 0.0283(5) Uani 1 1 d . . . . .
H11 H 0.063832 -0.016785 -0.067039 0.034 Uiso 1 1 calc R U . . .
C12 C 0.14295(10) 0.00986(13) -0.02426(13) 0.0284(5) Uani 1 1 d . . . . .
C13 C 0.17845(10) 0.06154(13) 0.01390(13) 0.0278(5) Uani 1 1 d . . . . .
H13 H 0.216031 0.055570 0.028042 0.033 Uiso 1 1 calc R U . . .
C14 C 0.15886(10) 0.12213(13) 0.03140(12) 0.0274(5) Uani 1 1 d . . . . .
C15 C 0.18418(10) 0.18570(13) 0.06663(12) 0.0268(5) Uani 1 1 d . . . . .
C16 C 0.23715(10) 0.20921(13) 0.09700(13) 0.0279(5) Uani 1 1 d . . . . .
H16 H 0.265286 0.180866 0.095995 0.033 Uiso 1 1 calc R U . . .
C17 C 0.24887(10) 0.27416(13) 0.12881(13) 0.0287(5) Uani 1 1 d . . . . .
C18 C 0.20626(10) 0.31459(13) 0.12892(13) 0.0284(5) Uani 1 1 d . . . . .
H18 H 0.214176 0.358610 0.151228 0.034 Uiso 1 1 calc R U . . .
C19 C 0.30645(10) 0.30283(13) 0.16364(14) 0.0307(5) Uani 1 1 d . . . . .
C20 C 0.30947(12) 0.37232(15) 0.13029(17) 0.0430(7) Uani 1 1 d . . . . .
H20A H 0.346356 0.390194 0.151266 0.064 Uiso 1 1 calc R U . . .
H20B H 0.285162 0.406153 0.136804 0.064 Uiso 1 1 calc R U . . .
H20C H 0.298824 0.365080 0.081476 0.064 Uiso 1 1 calc R U . . .
C21 C 0.34731(11) 0.25299(16) 0.15702(19) 0.0449(7) Uani 1 1 d . . . . .
H21A H 0.337934 0.244051 0.108731 0.067 Uiso 1 1 calc R U . . .
H21B H 0.347114 0.208895 0.179938 0.067 Uiso 1 1 calc R U . . .
H21C H 0.383202 0.273943 0.178125 0.067 Uiso 1 1 calc R U . . .
C22 C 0.32155(12) 0.31475(17) 0.23946(15) 0.0427(7) Uani 1 1 d . . . . .
H22A H 0.358115 0.333585 0.261188 0.064 Uiso 1 1 calc R U . . .
H22B H 0.319856 0.270307 0.260977 0.064 Uiso 1 1 calc R U . . .
H22C H 0.296350 0.347995 0.244773 0.064 Uiso 1 1 calc R U . . .
C23 C 0.16215(10) -0.05629(13) -0.04783(13) 0.0310(5) Uani 1 1 d . . . . .
C24 C 0.15157(11) -0.11982(14) -0.01203(14) 0.0353(6) Uani 1 1 d . . . . .
H24A H 0.113105 -0.122677 -0.022944 0.053 Uiso 1 1 calc R U . . .
H24B H 0.171931 -0.115018 0.037327 0.053 Uiso 1 1 calc R U . . .
H24C H 0.162906 -0.162389 -0.027569 0.053 Uiso 1 1 calc R U . . .
C25 C 0.13132(11) -0.06468(14) -0.12539(14) 0.0347(6) Uani 1 1 d . . . . .
H25A H 0.144058 -0.106555 -0.140217 0.052 Uiso 1 1 calc R U . . .
H25B H 0.137445 -0.023568 -0.148225 0.052 Uiso 1 1 calc R U . . .
H25C H 0.092812 -0.069266 -0.137123 0.052 Uiso 1 1 calc R U . . .
C26 C 0.22201(11) -0.05353(14) -0.03113(15) 0.0356(6) Uani 1 1 d . . . . .
H26A H 0.242598 -0.049576 0.018258 0.053 Uiso 1 1 calc R U . . .
H26B H 0.229388 -0.012957 -0.053538 0.053 Uiso 1 1 calc R U . . .
H26C H 0.232510 -0.096290 -0.047379 0.053 Uiso 1 1 calc R U . . .
C27 C -0.02678(10) 0.31851(13) -0.12021(12) 0.0277(5) Uani 1 1 d . . . . .
C28 C 0.03577(11) 0.32637(15) -0.16162(14) 0.0352(6) Uani 1 1 d . . . . .
H28A H 0.056712 0.370128 -0.154315 0.042 Uiso 1 1 calc R U . . .
H28B H 0.037717 0.300625 -0.200259 0.042 Uiso 1 1 calc R U . . .
C29 C 0.05667(10) 0.28185(14) -0.09757(13) 0.0308(5) Uani 1 1 d . . . . .
H29A H 0.062938 0.233149 -0.107865 0.037 Uiso 1 1 calc R U . . .
H29B H 0.090601 0.301127 -0.062875 0.037 Uiso 1 1 calc R U . . .
C30 C -0.07732(10) 0.33416(12) -0.11658(13) 0.0274(5) Uani 1 1 d . . . . .
C31 C -0.08545(10) 0.31490(12) -0.05888(12) 0.0261(5) Uani 1 1 d . . . . .
C32 C -0.07617(10) 0.27583(12) 0.04080(13) 0.0265(5) Uani 1 1 d . . . . .
C33 C -0.05890(10) 0.24367(12) 0.10429(12) 0.0265(5) Uani 1 1 d . . . . .
C34 C -0.01219(10) 0.19751(12) 0.12742(12) 0.0266(5) Uani 1 1 d D . . . .
C35 C 0.04097(11) 0.11154(14) 0.19177(13) 0.0323(6) Uani 1 1 d D . . . .
H35A H 0.031626 0.061285 0.187462 0.039 Uiso 0.5 1 calc R U P A 1
H35B H 0.069452 0.120345 0.237854 0.039 Uiso 0.5 1 calc R U P A 1
H35C H 0.026010 0.063634 0.183141 0.039 Uiso 0.5 1 calc R U P A 2
H35D H 0.071139 0.113241 0.237552 0.039 Uiso 0.5 1 calc R U P A 2
C36 C 0.05927(10) 0.13405(14) 0.13691(13) 0.0311(5) Uani 1 1 d . . . . .
H36A H 0.096133 0.153464 0.157555 0.037 Uiso 1 1 calc R U . . .
H36B H 0.058365 0.094276 0.107182 0.037 Uiso 1 1 calc R U . . .
C37 C -0.08903(10) 0.25153(13) 0.14222(13) 0.0287(5) Uani 1 1 d . . . . .
H37 H -0.076432 0.230731 0.186064 0.034 Uiso 1 1 calc R U . . .
C38 C -0.13753(10) 0.28929(13) 0.11766(13) 0.0288(5) Uani 1 1 d . . . . .
C39 C -0.15566(10) 0.31833(12) 0.05228(13) 0.0282(5) Uani 1 1 d . . . . .
H39 H -0.188961 0.342596 0.033918 0.034 Uiso 1 1 calc R U . . .
C40 C -0.12608(10) 0.31239(12) 0.01392(13) 0.0268(5) Uani 1 1 d . . . . .
C41 C -0.13239(10) 0.33662(12) -0.05245(13) 0.0271(5) Uani 1 1 d . . . . .
C42 C -0.17242(10) 0.37295(13) -0.10526(13) 0.0283(5) Uani 1 1 d . . . . .
H42 H -0.204115 0.386634 -0.100713 0.034 Uiso 1 1 calc R U . . .
C43 C -0.16657(10) 0.38954(13) -0.16486(13) 0.0292(5) Uani 1 1 d . . . . .
C44 C -0.11851(10) 0.37137(13) -0.16866(13) 0.0284(5) Uani 1 1 d . . . . .
H44 H -0.113374 0.384604 -0.207896 0.034 Uiso 1 1 calc R U . . .
C45 C -0.21331(10) 0.42492(13) -0.22396(13) 0.0295(5) Uani 1 1 d . . . . .
C46 C -0.26164(11) 0.37444(14) -0.25098(14) 0.0352(6) Uani 1 1 d . . . . .
H46A H -0.273060 0.364097 -0.214590 0.053 Uiso 1 1 calc R U . . .
H46B H -0.251148 0.331000 -0.266155 0.053 Uiso 1 1 calc R U . . .
H46C H -0.291405 0.396154 -0.289340 0.053 Uiso 1 1 calc R U . . .
C47 C -0.23033(11) 0.49165(14) -0.19898(15) 0.0381(6) Uani 1 1 d . . . . .
H47A H -0.260955 0.512850 -0.236626 0.057 Uiso 1 1 calc R U . . .
H47B H -0.200239 0.524673 -0.182441 0.057 Uiso 1 1 calc R U . . .
H47C H -0.240663 0.480075 -0.161901 0.057 Uiso 1 1 calc R U . . .
C48 C -0.19859(11) 0.44416(15) -0.28257(14) 0.0374(6) Uani 1 1 d . . . . .
H48A H -0.190350 0.401597 -0.301548 0.056 Uiso 1 1 calc R U . . .
H48B H -0.167081 0.474867 -0.265740 0.056 Uiso 1 1 calc R U . . .
H48C H -0.228894 0.468371 -0.318069 0.056 Uiso 1 1 calc R U . . .
C49 C -0.17087(10) 0.29804(13) 0.15899(13) 0.0303(5) Uani 1 1 d . . . . .
C50 C -0.14442(11) 0.26330(14) 0.22920(14) 0.0348(6) Uani 1 1 d . . . . .
H50A H -0.108142 0.282202 0.254003 0.052 Uiso 1 1 calc R U . . .
H50B H -0.142291 0.212762 0.223563 0.052 Uiso 1 1 calc R U . . .
H50C H -0.165916 0.272734 0.254903 0.052 Uiso 1 1 calc R U . . .
C51 C -0.17770(12) 0.37607(14) 0.16991(15) 0.0366(6) Uani 1 1 d . . . . .
H51A H -0.199129 0.381492 0.196326 0.055 Uiso 1 1 calc R U . . .
H51B H -0.196038 0.399097 0.125652 0.055 Uiso 1 1 calc R U . . .
H51C H -0.142287 0.397400 0.194719 0.055 Uiso 1 1 calc R U . . .
C52 C -0.22649(11) 0.26464(15) 0.11953(15) 0.0364(6) Uani 1 1 d . . . . .
H52A H -0.222167 0.214714 0.113142 0.055 Uiso 1 1 calc R U . . .
H52B H -0.244372 0.287281 0.074999 0.055 Uiso 1 1 calc R U . . .
H52C H -0.248339 0.270664 0.145336 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 0.06339(11) 0.46335(12) -0.03847(12) 0.0587(5) Uani 0.825(7) 1 d D . P B
1
Cl2 Cl 0.16617(6) 0.42344(11) -0.03871(18) 0.0742(7) Uani 0.825(7) 1 d D U P B
1
C53 C 0.1196(3) 0.4913(2) -0.0520(4) 0.0564(12) Uani 0.825(7) 1 d D . P B 1
H53A H 0.107340 0.508827 -0.099154 0.068 Uiso 0.825(7) 1 calc R U P B 1
H53B H 0.137391 0.530285 -0.020569 0.068 Uiso 0.825(7) 1 calc R U P B 1
P1 P 0.000000 0.11507(5) -0.250000 0.0353(2) Uani 1 2 d DS TU P . .
F1 F 0.04633(8) 0.11672(12) -0.17463(9) 0.0589(5) Uani 1 1 d D U . . .
F2 F 0.0129(7) 0.1929(6) -0.2596(8) 0.060(5) Uani 0.200(9) 1 d D U P C -1
F2A F -0.0052(10) 0.0341(6) -0.2340(10) 0.072(5) Uani 0.200(9) 1 d D U P C -1
F3 F 0.0467(5) 0.0924(13) -0.2729(7) 0.055(4) Uani 0.200(9) 1 d D U P C -1
F3A F -0.0413(6) 0.1379(14) -0.2218(7) 0.062(4) Uani 0.200(9) 1 d D U P C -1
F7 F -0.0314(3) 0.0586(3) -0.2283(3) 0.075(3) Uani 0.601(19) 1 d D U P C -2
F8 F -0.03072(19) 0.1760(3) -0.2279(2) 0.052(2) Uani 0.601(19) 1 d D U P C -2
P2 P 0.0072(3) 0.43829(11) 0.2541(4) 0.0552(12) Uani 0.5 1 d D U P D -1
F4 F -0.0413(2) 0.3880(3) 0.2489(3) 0.0580(9) Uani 0.5 1 d D U P D -1
F4A F 0.0350(2) 0.3713(4) 0.2350(4) 0.0580(9) Uani 0.5 1 d D U P D -1
F5 F 0.0393(2) 0.4185(3) 0.3326(2) 0.0654(8) Uani 0.5 1 d D U P D -1
F5A F -0.0231(2) 0.5000(2) 0.2726(2) 0.0654(8) Uani 0.5 1 d D U P D -1
F6 F 0.0572(2) 0.4891(3) 0.2644(2) 0.0698(9) Uani 0.5 1 d D U P D -1
F6A F -0.0207(2) 0.4546(3) 0.1749(2) 0.0698(9) Uani 0.5 1 d D U P D -1
Cl2A Cl 0.1593(3) 0.4392(5) -0.0685(7) 0.0742(7) Uani 0.175(7) 1 d D . P B 2
C53A C 0.1217(15) 0.5098(11) -0.058(2) 0.0564(12) Uani 0.175(7) 1 d D . P B 2
H53C H 0.102115 0.533806 -0.101646 0.068 Uiso 0.175(7) 1 calc R U P B 2
H53D H 0.146301 0.543887 -0.025006 0.068 Uiso 0.175(7) 1 calc R U P B 2
Cl1A Cl 0.0752(5) 0.4785(6) -0.0264(7) 0.0587(5) Uani 0.175(7) 1 d D . 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 N1 2.059(2) . ?
Cr1 N2 1.994(2) . ?
Cr1 N3 2.069(2) . ?
Cr1 N4 2.040(2) . ?
Cr1 N5 1.999(2) . ?
Cr1 N6 2.059(2) . ?
O1 C1 1.337(3) . ?
O1 C2 1.464(3) . ?
O2 C8 1.345(3) . ?
O2 C9 1.460(3) . ?
O3 C27 1.332(3) . ?
O3 C28 1.462(3) . ?
O4 C34 1.342(11) . ?
O4 C35 1.464(11) . ?
O4A C34 1.343(11) . ?
O4A C35 1.463(11) . ?
N1 C1 1.288(3) . ?
N1 C3 1.488(3) . ?
N2 C5 1.380(3) . ?
N2 C6 1.381(3) . ?
N3 C8 1.290(3) . ?
N3 C10 1.482(3) . ?
N4 C27 1.302(3) . ?
N4 C29 1.475(3) . ?
N5 C31 1.377(3) . ?
N5 C32 1.380(3) . ?
N6 C34 1.284(3) . ?
N6 C36 1.485(3) . ?
C1 C4 1.455(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.529(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.405(3) . ?
C4 C18 1.395(4) . ?
C5 C15 1.412(3) . ?
C6 C7 1.412(3) . ?
C6 C14 1.405(3) . ?
C7 C8 1.447(3) . ?
C7 C11 1.396(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.400(4) . ?
C12 C13 1.391(4) . ?
C12 C23 1.537(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(4) . ?
C14 C15 1.450(3) . ?
C15 C16 1.393(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(4) . ?
C17 C18 1.401(4) . ?
C17 C19 1.537(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.532(4) . ?
C19 C21 1.522(4) . ?
C19 C22 1.530(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.533(4) . ?
C23 C25 1.538(4) . ?
C23 C26 1.525(4) . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.449(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.519(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.404(4) . ?
C30 C44 1.410(3) . ?
C31 C41 1.412(4) . ?
C32 C33 1.394(4) . ?
C32 C40 1.426(3) . ?
C33 C34 1.460(3) . ?
C33 C37 1.392(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.529(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.407(4) . ?
C38 C39 1.402(4) . ?
C38 C49 1.530(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(4) . ?
C40 C41 1.447(4) . ?
C41 C42 1.394(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(4) . ?
C43 C44 1.396(4) . ?
C43 C45 1.537(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.543(4) . ?
C45 C47 1.533(4) . ?
C45 C48 1.526(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.533(4) . ?
C49 C51 1.536(4) . ?
C49 C52 1.540(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cl1 C53 1.764(5) . ?
Cl2 C53 1.758(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
P1 F1 1.5932(18) . ?
P1 F1 1.5933(18) 2_554 ?
P1 F2 1.564(12) . ?
P1 F2A 1.607(10) . ?
P1 F3 1.611(11) . ?
P1 F3A 1.555(11) . ?
P1 F7 1.570(5) . ?
P1 F8 1.623(5) . ?
P2 F4 1.606(7) . ?
P2 F4A 1.630(7) . ?
P2 F5 1.596(8) . ?
P2 F5A 1.589(6) . ?
P2 F6 1.617(7) . ?
P2 F6A 1.587(8) . ?
Cl2A C53A 1.774(18) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A Cl1A 1.774(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N3 175.17(8) . . ?
N2 Cr1 N1 88.11(8) . . ?
N2 Cr1 N3 87.18(8) . . ?
N2 Cr1 N4 94.04(8) . . ?
N2 Cr1 N5 178.60(9) . . ?
N2 Cr1 N6 90.87(8) . . ?
N4 Cr1 N1 90.61(8) . . ?
N4 Cr1 N3 88.64(8) . . ?
N4 Cr1 N6 174.88(8) . . ?
N5 Cr1 N1 91.46(8) . . ?
N5 Cr1 N3 93.27(8) . . ?
N5 Cr1 N4 87.30(8) . . ?
N5 Cr1 N6 87.80(8) . . ?
N6 Cr1 N1 91.01(8) . . ?
N6 Cr1 N3 90.15(8) . . ?
C1 O1 C2 107.13(19) . . ?
C8 O2 C9 106.90(19) . . ?
C27 O3 C28 106.79(19) . . ?
C34 O4 C35 106.7(9) . . ?
C34 O4A C35 106.7(9) . . ?
C1 N1 Cr1 129.98(17) . . ?
C1 N1 C3 107.5(2) . . ?
C3 N1 Cr1 122.47(16) . . ?
C5 N2 Cr1 127.17(16) . . ?
C5 N2 C6 104.7(2) . . ?
C6 N2 Cr1 128.05(16) . . ?
C8 N3 Cr1 130.33(17) . . ?
C8 N3 C10 107.3(2) . . ?
C10 N3 Cr1 122.28(16) . . ?
C27 N4 Cr1 130.92(18) . . ?
C27 N4 C29 107.4(2) . . ?
C29 N4 Cr1 121.49(16) . . ?
C31 N5 Cr1 127.93(17) . . ?
C31 N5 C32 105.4(2) . . ?
C32 N5 Cr1 126.54(16) . . ?
C34 N6 Cr1 129.56(17) . . ?
C34 N6 C36 107.7(2) . . ?
C36 N6 Cr1 122.76(16) . . ?
O1 C1 C4 116.6(2) . . ?
N1 C1 O1 117.4(2) . . ?
N1 C1 C4 126.0(2) . . ?
O1 C2 H2A 110.9 . . ?
O1 C2 H2B 110.9 . . ?
O1 C2 C3 104.2(2) . . ?
H2A C2 H2B 108.9 . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
N1 C3 C2 103.8(2) . . ?
N1 C3 H3A 111.0 . . ?
N1 C3 H3B 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C1 120.3(2) . . ?
C18 C4 C1 121.5(2) . . ?
C18 C4 C5 118.2(2) . . ?
N2 C5 C4 128.2(2) . . ?
N2 C5 C15 112.5(2) . . ?
C4 C5 C15 119.3(2) . . ?
N2 C6 C7 128.0(2) . . ?
N2 C6 C14 112.5(2) . . ?
C14 C6 C7 119.5(2) . . ?
C6 C7 C8 119.8(2) . . ?
C11 C7 C6 118.0(2) . . ?
C11 C7 C8 121.8(2) . . ?
O2 C8 C7 117.1(2) . . ?
N3 C8 O2 116.8(2) . . ?
N3 C8 C7 126.1(2) . . ?
O2 C9 H9A 111.0 . . ?
O2 C9 H9B 111.0 . . ?
O2 C9 C10 103.98(19) . . ?
H9A C9 H9B 109.0 . . ?
C10 C9 H9A 111.0 . . ?
C10 C9 H9B 111.0 . . ?
N3 C10 C9 103.6(2) . . ?
N3 C10 H10A 111.0 . . ?
N3 C10 H10B 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C7 C11 H11 118.6 . . ?
C7 C11 C12 122.8(2) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C23 119.3(2) . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 C23 122.1(2) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C6 C14 C15 105.4(2) . . ?
C13 C14 C6 121.2(2) . . ?
C13 C14 C15 133.4(2) . . ?
C5 C15 C14 104.9(2) . . ?
C16 C15 C5 121.1(2) . . ?
C16 C15 C14 134.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 118.3(2) . . ?
C16 C17 C19 122.6(2) . . ?
C18 C17 C19 119.1(2) . . ?
C4 C18 C17 123.0(2) . . ?
C4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C20 C19 C17 109.0(2) . . ?
C21 C19 C17 112.0(2) . . ?
C21 C19 C20 108.3(2) . . ?
C21 C19 C22 108.3(2) . . ?
C22 C19 C17 109.9(2) . . ?
C22 C19 C20 109.3(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C23 C25 109.8(2) . . ?
C24 C23 C12 108.9(2) . . ?
C24 C23 C25 109.5(2) . . ?
C26 C23 C12 112.1(2) . . ?
C26 C23 C24 108.6(2) . . ?
C26 C23 C25 108.0(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C30 117.8(2) . . ?
N4 C27 O3 116.8(2) . . ?
N4 C27 C30 125.3(2) . . ?
O3 C28 H28A 110.9 . . ?
O3 C28 H28B 110.9 . . ?
O3 C28 C29 104.3(2) . . ?
H28A C28 H28B 108.9 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
N4 C29 C28 103.8(2) . . ?
N4 C29 H29A 111.0 . . ?
N4 C29 H29B 111.0 . . ?
C28 C29 H29A 111.0 . . ?
C28 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
C31 C30 C27 120.2(2) . . ?
C31 C30 C44 118.1(2) . . ?
C44 C30 C27 121.7(2) . . ?
N5 C31 C30 127.8(2) . . ?
N5 C31 C41 112.3(2) . . ?
C30 C31 C41 119.9(2) . . ?
N5 C32 C33 128.7(2) . . ?
N5 C32 C40 111.8(2) . . ?
C33 C32 C40 119.4(2) . . ?
C32 C33 C34 119.5(2) . . ?
C37 C33 C32 119.4(2) . . ?
C37 C33 C34 120.9(2) . . ?
O4 C34 C33 115.9(6) . . ?
O4A C34 C33 117.0(5) . . ?
N6 C34 O4 117.3(5) . . ?
N6 C34 O4A 116.8(6) . . ?
N6 C34 C33 126.2(2) . . ?
O4 C35 H35A 110.9 . . ?
O4 C35 H35B 110.9 . . ?
O4 C35 C36 104.4(5) . . ?
O4A C35 H35C 111.0 . . ?
O4A C35 H35D 111.0 . . ?
O4A C35 C36 103.7(5) . . ?
H35A C35 H35B 108.9 . . ?
H35C C35 H35D 109.0 . . ?
C36 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C36 C35 H35C 111.0 . . ?
C36 C35 H35D 111.0 . . ?
N6 C36 C35 103.7(2) . . ?
N6 C36 H36A 111.0 . . ?
N6 C36 H36B 111.0 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C33 C37 H37 119.0 . . ?
C33 C37 C38 122.1(2) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C49 122.4(2) . . ?
C39 C38 C37 117.7(2) . . ?
C39 C38 C49 119.9(2) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(2) . . ?
C40 C39 H39 119.3 . . ?
C32 C40 C41 105.0(2) . . ?
C39 C40 C32 119.8(2) . . ?
C39 C40 C41 135.2(2) . . ?
C31 C41 C40 105.4(2) . . ?
C42 C41 C31 120.2(2) . . ?
C42 C41 C40 134.4(2) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 120.9(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C45 119.3(2) . . ?
C44 C43 C42 118.1(2) . . ?
C44 C43 C45 122.6(2) . . ?
C30 C44 H44 118.7 . . ?
C43 C44 C30 122.6(2) . . ?
C43 C44 H44 118.7 . . ?
C43 C45 C46 108.9(2) . . ?
C47 C45 C43 110.2(2) . . ?
C47 C45 C46 108.5(2) . . ?
C48 C45 C43 112.3(2) . . ?
C48 C45 C46 108.6(2) . . ?
C48 C45 C47 108.4(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C38 C49 C50 112.3(2) . . ?
C38 C49 C51 109.7(2) . . ?
C38 C49 C52 108.9(2) . . ?
C50 C49 C51 107.9(2) . . ?
C50 C49 C52 108.5(2) . . ?
C51 C49 C52 109.5(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl1 C53 H53A 109.2 . . ?
Cl1 C53 H53B 109.2 . . ?
Cl2 C53 Cl1 111.9(2) . . ?
Cl2 C53 H53A 109.2 . . ?
Cl2 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
F1 P1 F1 177.72(17) . 2_554 ?
F1 P1 F2A 97.8(8) 2_554 . ?
F1 P1 F2A 84.4(7) . . ?
F1 P1 F3 85.7(5) . . ?
F1 P1 F3 95.0(5) 2_554 . ?
F1 P1 F8 89.83(18) 2_554 . ?
F1 P1 F8 88.52(18) . . ?
F2 P1 F1 88.4(6) . 2_554 ?
F2 P1 F1 89.4(6) . . ?
F2 P1 F2A 172.7(9) . . ?
F2 P1 F3 88.0(8) . . ?
F2A P1 F3 87.6(11) . . ?
F3A P1 F1 89.8(5) . 2_554 ?
F3A P1 F1 89.6(5) . . ?
F3A P1 F2 91.5(11) . . ?
F3A P1 F2A 92.5(9) . . ?
F3A P1 F3 175.2(7) . . ?
F7 P1 F1 91.0(2) . 2_554 ?
F7 P1 F1 90.6(2) . . ?
F7 P1 F8 89.5(3) . . ?
F4 P2 F4A 88.3(2) . . ?
F4 P2 F6 176.4(7) . . ?
F5 P2 F4 90.2(5) . . ?
F5 P2 F4A 88.6(4) . . ?
F5 P2 F6 86.4(4) . . ?
F5A P2 F4 87.6(5) . . ?
F5A P2 F4A 176.0(5) . . ?
F5A P2 F5 91.3(5) . . ?
F5A P2 F6 91.1(3) . . ?
F6 P2 F4A 92.9(5) . . ?
F6A P2 F4 91.8(5) . . ?
F6A P2 F4A 87.0(5) . . ?
F6A P2 F5 175.0(6) . . ?
F6A P2 F5A 93.4(4) . . ?
F6A P2 F6 91.6(5) . . ?
Cl2A C53A H53C 109.7 . . ?
Cl2A C53A H53D 109.7 . . ?
Cl2A C53A Cl1A 110.0(12) . . ?
H53C C53A H53D 108.2 . . ?
Cl1A C53A H53C 109.7 . . ?
Cl1A C53A H53D 109.7 . . ?

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 N1 C1 O1 178.73(17) . . . . ?
Cr1 N1 C1 C4 -2.6(4) . . . . ?
Cr1 N1 C3 C2 -179.39(18) . . . . ?
Cr1 N2 C5 C4 4.5(4) . . . . ?
Cr1 N2 C5 C15 -176.16(16) . . . . ?
Cr1 N2 C6 C7 -2.8(4) . . . . ?
Cr1 N2 C6 C14 176.75(17) . . . . ?
Cr1 N3 C8 O2 175.53(16) . . . . ?
Cr1 N3 C8 C7 -7.8(4) . . . . ?
Cr1 N3 C10 C9 -171.22(17) . . . . ?
Cr1 N4 C27 O3 -175.67(16) . . . . ?
Cr1 N4 C27 C30 5.8(4) . . . . ?
Cr1 N4 C29 C28 -178.27(17) . . . . ?
Cr1 N5 C31 C30 0.5(4) . . . . ?
Cr1 N5 C31 C41 -178.18(16) . . . . ?
Cr1 N5 C32 C33 -4.7(4) . . . . ?
Cr1 N5 C32 C40 176.94(16) . . . . ?
Cr1 N6 C34 O4 174(2) . . . . ?
Cr1 N6 C34 O4A -175(2) . . . . ?
Cr1 N6 C34 C33 3.2(4) . . . . ?
Cr1 N6 C36 C35 -176.74(16) . . . . ?
O1 C1 C4 C5 178.0(2) . . . . ?
O1 C1 C4 C18 -2.1(4) . . . . ?
O1 C2 C3 N1 1.5(3) . . . . ?
O2 C9 C10 N3 -11.3(3) . . . . ?
O3 C27 C30 C31 -176.5(2) . . . . ?
O3 C27 C30 C44 0.7(4) . . . . ?
O3 C28 C29 N4 -8.8(3) . . . . ?
O4 C35 C36 N6 -0.1(18) . . . . ?
O4A C35 C36 N6 -9.2(18) . . . . ?
N1 C1 C4 C5 -0.7(4) . . . . ?
N1 C1 C4 C18 179.2(2) . . . . ?
N2 C5 C15 C14 -0.9(3) . . . . ?
N2 C5 C15 C16 178.8(2) . . . . ?
N2 C6 C7 C8 4.9(4) . . . . ?
N2 C6 C7 C11 178.0(2) . . . . ?
N2 C6 C14 C13 -178.3(2) . . . . ?
N2 C6 C14 C15 -0.7(3) . . . . ?
N4 C27 C30 C31 2.0(4) . . . . ?
N4 C27 C30 C44 179.2(2) . . . . ?
N5 C31 C41 C40 2.8(3) . . . . ?
N5 C31 C41 C42 -176.7(2) . . . . ?
N5 C32 C33 C34 -7.5(4) . . . . ?
N5 C32 C33 C37 177.7(2) . . . . ?
N5 C32 C40 C39 -178.6(2) . . . . ?
N5 C32 C40 C41 0.5(3) . . . . ?
C1 O1 C2 C3 -0.9(3) . . . . ?
C1 N1 C3 C2 -1.6(3) . . . . ?
C1 C4 C5 N2 -0.3(4) . . . . ?
C1 C4 C5 C15 -179.6(2) . . . . ?
C1 C4 C18 C17 -179.0(2) . . . . ?
C2 O1 C1 N1 -0.2(3) . . . . ?
C2 O1 C1 C4 -179.0(2) . . . . ?
C3 N1 C1 O1 1.2(3) . . . . ?
C3 N1 C1 C4 179.9(2) . . . . ?
C4 C5 C15 C14 178.5(2) . . . . ?
C4 C5 C15 C16 -1.9(4) . . . . ?
C5 N2 C6 C7 -179.4(2) . . . . ?
C5 N2 C6 C14 0.1(3) . . . . ?
C5 C4 C18 C17 0.9(4) . . . . ?
C5 C15 C16 C17 1.8(4) . . . . ?
C6 N2 C5 C4 -178.8(2) . . . . ?
C6 N2 C5 C15 0.5(3) . . . . ?
C6 C7 C8 O2 177.2(2) . . . . ?
C6 C7 C8 N3 0.6(4) . . . . ?
C6 C7 C11 C12 -0.2(4) . . . . ?
C6 C14 C15 C5 0.9(3) . . . . ?
C6 C14 C15 C16 -178.7(3) . . . . ?
C7 C6 C14 C13 1.2(4) . . . . ?
C7 C6 C14 C15 178.9(2) . . . . ?
C7 C11 C12 C13 2.0(4) . . . . ?
C7 C11 C12 C23 -177.3(2) . . . . ?
C8 O2 C9 C10 7.6(3) . . . . ?
C8 N3 C10 C9 11.5(3) . . . . ?
C8 C7 C11 C12 172.8(2) . . . . ?
C9 O2 C8 N3 -0.3(3) . . . . ?
C9 O2 C8 C7 -177.3(2) . . . . ?
C10 N3 C8 O2 -7.5(3) . . . . ?
C10 N3 C8 C7 169.1(2) . . . . ?
C11 C7 C8 O2 4.4(4) . . . . ?
C11 C7 C8 N3 -172.3(2) . . . . ?
C11 C12 C13 C14 -2.2(4) . . . . ?
C11 C12 C23 C24 -66.8(3) . . . . ?
C11 C12 C23 C25 53.1(3) . . . . ?
C11 C12 C23 C26 173.1(2) . . . . ?
C12 C13 C14 C6 0.6(4) . . . . ?
C12 C13 C14 C15 -176.3(3) . . . . ?
C13 C12 C23 C24 114.0(3) . . . . ?
C13 C12 C23 C25 -126.1(3) . . . . ?
C13 C12 C23 C26 -6.2(4) . . . . ?
C13 C14 C15 C5 178.2(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C14 C6 C7 C8 -174.6(2) . . . . ?
C14 C6 C7 C11 -1.5(4) . . . . ?
C14 C15 C16 C17 -178.7(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C15 C16 C17 C19 179.6(2) . . . . ?
C16 C17 C18 C4 -1.0(4) . . . . ?
C16 C17 C19 C20 121.4(3) . . . . ?
C16 C17 C19 C21 1.6(4) . . . . ?
C16 C17 C19 C22 -118.8(3) . . . . ?
C18 C4 C5 N2 179.8(2) . . . . ?
C18 C4 C5 C15 0.5(4) . . . . ?
C18 C17 C19 C20 -58.7(3) . . . . ?
C18 C17 C19 C21 -178.5(3) . . . . ?
C18 C17 C19 C22 61.1(3) . . . . ?
C19 C17 C18 C4 179.1(2) . . . . ?
C23 C12 C13 C14 177.0(2) . . . . ?
C27 O3 C28 C29 8.8(3) . . . . ?
C27 N4 C29 C28 6.0(3) . . . . ?
C27 C30 C31 N5 -5.2(4) . . . . ?
C27 C30 C31 C41 173.4(2) . . . . ?
C27 C30 C44 C43 -177.2(2) . . . . ?
C28 O3 C27 N4 -5.5(3) . . . . ?
C28 O3 C27 C30 173.1(2) . . . . ?
C29 N4 C27 O3 -0.5(3) . . . . ?
C29 N4 C27 C30 -179.1(2) . . . . ?
C30 C31 C41 C40 -176.0(2) . . . . ?
C30 C31 C41 C42 4.5(4) . . . . ?
C31 N5 C32 C33 179.4(2) . . . . ?
C31 N5 C32 C40 1.1(3) . . . . ?
C31 C30 C44 C43 0.0(4) . . . . ?
C31 C41 C42 C43 -1.1(4) . . . . ?
C32 N5 C31 C30 176.3(2) . . . . ?
C32 N5 C31 C41 -2.4(3) . . . . ?
C32 C33 C34 O4 -163(2) . . . . ?
C32 C33 C34 O4A -174(2) . . . . ?
C32 C33 C34 N6 8.3(4) . . . . ?
C32 C33 C37 C38 2.0(4) . . . . ?
C32 C40 C41 C31 -1.9(3) . . . . ?
C32 C40 C41 C42 177.5(3) . . . . ?
C33 C32 C40 C39 2.9(4) . . . . ?
C33 C32 C40 C41 -178.0(2) . . . . ?
C33 C37 C38 C39 1.1(4) . . . . ?
C33 C37 C38 C49 179.9(2) . . . . ?
C34 O4 C35 C36 -3(3) . . . . ?
C34 O4A C35 C36 12(3) . . . . ?
C34 N6 C36 C35 3.1(3) . . . . ?
C34 C33 C37 C38 -172.7(2) . . . . ?
C35 O4 C34 N6 6(3) . . . . ?
C35 O4 C34 C33 177.5(15) . . . . ?
C35 O4A C34 N6 -12(3) . . . . ?
C35 O4A C34 C33 170.1(14) . . . . ?
C36 N6 C34 O4 -6(2) . . . . ?
C36 N6 C34 O4A 5(2) . . . . ?
C36 N6 C34 C33 -176.7(2) . . . . ?
C37 C33 C34 O4 12(2) . . . . ?
C37 C33 C34 O4A 1(2) . . . . ?
C37 C33 C34 N6 -177.0(2) . . . . ?
C37 C38 C39 C40 -2.3(4) . . . . ?
C37 C38 C49 C50 1.7(3) . . . . ?
C37 C38 C49 C51 121.7(3) . . . . ?
C37 C38 C49 C52 -118.5(3) . . . . ?
C38 C39 C40 C32 0.3(4) . . . . ?
C38 C39 C40 C41 -178.5(3) . . . . ?
C39 C38 C49 C50 -179.6(2) . . . . ?
C39 C38 C49 C51 -59.6(3) . . . . ?
C39 C38 C49 C52 60.2(3) . . . . ?
C39 C40 C41 C31 177.0(3) . . . . ?
C39 C40 C41 C42 -3.7(5) . . . . ?
C40 C32 C33 C34 170.8(2) . . . . ?
C40 C32 C33 C37 -4.0(4) . . . . ?
C40 C41 C42 C43 179.7(3) . . . . ?
C41 C42 C43 C44 -2.8(4) . . . . ?
C41 C42 C43 C45 175.6(2) . . . . ?
C42 C43 C44 C30 3.3(4) . . . . ?
C42 C43 C45 C46 -64.0(3) . . . . ?
C42 C43 C45 C47 54.8(3) . . . . ?
C42 C43 C45 C48 175.7(2) . . . . ?
C44 C30 C31 N5 177.5(2) . . . . ?
C44 C30 C31 C41 -3.9(3) . . . . ?
C44 C43 C45 C46 114.3(3) . . . . ?
C44 C43 C45 C47 -126.9(3) . . . . ?
C44 C43 C45 C48 -6.0(3) . . . . ?
C45 C43 C44 C30 -175.0(2) . . . . ?
C49 C38 C39 C40 178.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
