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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cxy3289_0m
_database_code_depnum_ccdc_archive 'CCDC 2191175'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;SUSTech
China
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_audit_creation_date             2021-05-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cr N10 O4, F6 P, 0.341(H2 O)'
_chemical_formula_sum            'C40 H32.69 Cr F6 N10 O4.34 P'
_chemical_formula_weight         919.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7669(7)
_cell_length_b                   20.9991(12)
_cell_length_c                   15.8721(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.583(2)
_cell_angle_gamma                90
_cell_volume                     4078.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9448
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      3.59
_shelx_estimated_absorpt_T_max   0.520
_shelx_estimated_absorpt_T_min   0.357
_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1423 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.5723.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1882
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76035
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.477
_diffrn_reflns_theta_min         3.588
_diffrn_ambient_temperature      100.0
_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 1.000
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7184
_reflns_number_total             7491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.039
_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)+(0.0564P)²+2.4693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1)
3.a Free rotating group:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C21(H21), C22(H22), C24(H24), C25(H25), C30(H30), C31(H31), C32(H32),
  C33(H33), C36(H36), C38(H38), C39(H39)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C20(H20A,H20B,H20C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.32195(2) 0.65176(2) 0.64725(2) 0.01643(9) Uani 1 1 d . . . . .
P1 P 0.77704(4) 0.65295(2) 0.84920(3) 0.02467(12) Uani 1 1 d . . . . .
F1 F 0.86026(11) 0.70768(6) 0.89669(8) 0.0430(3) Uani 1 1 d . . . . .
F2 F 0.67761(11) 0.70212(6) 0.83187(10) 0.0482(3) Uani 1 1 d . . . . .
F3 F 0.79585(9) 0.67314(6) 0.75729(7) 0.0361(3) Uani 1 1 d . . . . .
F4 F 0.75872(11) 0.63305(6) 0.94119(8) 0.0407(3) Uani 1 1 d . . . . .
F5 F 0.87598(10) 0.60359(6) 0.86596(8) 0.0384(3) Uani 1 1 d . . . . .
F6 F 0.69301(10) 0.59915(6) 0.79997(8) 0.0425(3) Uani 1 1 d . . . . .
O1 O 0.52781(11) 0.57075(6) 0.96242(8) 0.0268(3) Uani 1 1 d . . . . .
O2 O 0.68156(10) 0.71350(6) 0.57427(8) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.24330(12) 0.63728(7) 0.51204(9) 0.0225(3) Uani 1 1 d . . . . .
O3 O 0.14093(14) 0.49709(7) 0.38580(9) 0.0408(4) Uani 1 1 d . . . . .
N3 N 0.40357(12) 0.78742(7) 0.76690(10) 0.0242(3) Uani 1 1 d . . . . .
N4 N 0.40999(11) 0.67199(7) 0.77781(9) 0.0185(3) Uani 1 1 d . . . . .
N5 N 0.33943(12) 0.74303(7) 0.62027(9) 0.0201(3) Uani 1 1 d . . . . .
N6 N 0.46785(11) 0.62339(7) 0.62300(9) 0.0190(3) Uani 1 1 d . . . . .
N7 N 0.44352(12) 0.50875(7) 0.63114(10) 0.0231(3) Uani 1 1 d . . . . .
N8 N 0.16050(12) 0.57394(7) 0.75138(10) 0.0231(3) Uani 1 1 d . . . . .
N9 N 0.17390(11) 0.67203(7) 0.67455(9) 0.0202(3) Uani 1 1 d . . . . .
O4 O -0.00360(11) 0.81234(7) 0.65369(10) 0.0334(3) Uani 1 1 d . . . . .
N11 N 0.30093(11) 0.56183(7) 0.67750(9) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.20687(16) 0.57807(9) 0.48579(13) 0.0297(4) Uani 1 1 d . . . . .
H1 H 0.203997 0.547867 0.529637 0.036 Uiso 1 1 calc R U . . .
C2 C 0.17348(17) 0.55881(10) 0.39877(13) 0.0332(4) Uani 1 1 d . . . . .
C3 C 0.12069(19) 0.47281(12) 0.29735(14) 0.0427(5) Uani 1 1 d . . . . .
H3A H 0.056641 0.494164 0.258644 0.064 Uiso 1 1 calc R U . . .
H3B H 0.107156 0.426868 0.297115 0.064 Uiso 1 1 calc R U . . .
H3C H 0.184560 0.480955 0.276352 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1766(2) 0.60158(11) 0.33393(14) 0.0421(5) Uani 1 1 d . . . . .
H4 H 0.156521 0.589413 0.273785 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2097(2) 0.66227(11) 0.35931(13) 0.0388(5) Uani 1 1 d . . . . .
H5 H 0.211433 0.692881 0.315655 0.047 Uiso 1 1 calc R U . . .
C6 C 0.24119(15) 0.68063(9) 0.44779(12) 0.0260(4) Uani 1 1 d . . . . .
N12 N 0.26164(13) 0.74472(8) 0.46202(10) 0.0266(3) Uani 1 1 d . . . . .
C8 C 0.30017(14) 0.77104(9) 0.53771(12) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.30272(15) 0.84038(9) 0.54809(13) 0.0262(4) Uani 1 1 d . . . . .
C10 C 0.26745(17) 0.88884(10) 0.48673(14) 0.0339(4) Uani 1 1 d . . . . .
H10 H 0.240618 0.879981 0.425643 0.041 Uiso 1 1 calc R U . . .
C11 C 0.27314(19) 0.95059(10) 0.51859(17) 0.0419(5) Uani 1 1 d . . . . .
H11 H 0.248218 0.984696 0.478565 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3145(2) 0.96374(10) 0.60777(17) 0.0441(6) Uani 1 1 d . . . . .
H12 H 0.318901 1.006736 0.627094 0.053 Uiso 1 1 calc R U . . .
C13 C 0.34964(19) 0.91538(9) 0.66952(15) 0.0355(5) Uani 1 1 d . . . . .
H13 H 0.377199 0.924306 0.730544 0.043 Uiso 1 1 calc R U . . .
C14 C 0.34238(16) 0.85318(8) 0.63734(13) 0.0266(4) Uani 1 1 d . . . . .
C15 C 0.36579(14) 0.79143(8) 0.68285(12) 0.0219(4) Uani 1 1 d . . . . .
C16 C 0.43066(14) 0.73108(8) 0.81368(11) 0.0209(3) Uani 1 1 d . . . . .
C17 C 0.48436(15) 0.73831(9) 0.90311(12) 0.0244(4) Uani 1 1 d . . . . .
H17 H 0.496893 0.780017 0.927057 0.029 Uiso 1 1 calc R U . . .
C18 C 0.51955(15) 0.68703(9) 0.95742(11) 0.0246(4) Uani 1 1 d . . . . .
H18 H 0.555667 0.692539 1.018185 0.029 Uiso 1 1 calc R U . . .
C19 C 0.50036(14) 0.62685(8) 0.92019(11) 0.0214(3) Uani 1 1 d . . . . .
C20 C 0.58345(18) 0.57424(10) 1.05447(12) 0.0329(4) Uani 1 1 d . . . . .
H20A H 0.652866 0.596858 1.063135 0.049 Uiso 1 1 calc R U . . .
H20B H 0.597712 0.531096 1.078552 0.049 Uiso 1 1 calc R U . . .
H20C H 0.537822 0.597158 1.084685 0.049 Uiso 1 1 calc R U . . .
C21 C 0.44735(14) 0.62183(8) 0.83131(11) 0.0207(3) Uani 1 1 d . . . . .
H21 H 0.436500 0.580409 0.806239 0.025 Uiso 1 1 calc R U . . .
C22 C 0.53440(14) 0.67012(8) 0.61125(11) 0.0209(3) Uani 1 1 d . . . . .
H22 H 0.517288 0.712647 0.622895 0.025 Uiso 1 1 calc R U . . .
C23 C 0.62626(14) 0.66005(8) 0.58324(11) 0.0220(4) Uani 1 1 d . . . . .
C24 C 0.65179(15) 0.59835(9) 0.56551(13) 0.0287(4) Uani 1 1 d . . . . .
H24 H 0.711972 0.589609 0.543323 0.034 Uiso 1 1 calc R U . . .
C25 C 0.58673(16) 0.55008(9) 0.58123(13) 0.0282(4) Uani 1 1 d . . . . .
H25 H 0.604081 0.507265 0.571269 0.034 Uiso 1 1 calc R U . . .
C26 C 0.49618(14) 0.56218(8) 0.61133(11) 0.0215(3) Uani 1 1 d . . . . .
C27 C 0.36140(14) 0.50987(8) 0.66323(11) 0.0209(3) Uani 1 1 d . . . . .
C28 C 0.31924(15) 0.45214(8) 0.69517(11) 0.0234(4) Uani 1 1 d . . . . .
C29 C 0.23834(14) 0.47159(8) 0.73208(11) 0.0233(4) Uani 1 1 d . . . . .
C30 C 0.18219(16) 0.42800(9) 0.76920(13) 0.0295(4) Uani 1 1 d . . . . .
H30 H 0.126273 0.441235 0.794008 0.035 Uiso 1 1 calc R U . . .
C31 C 0.21149(17) 0.36430(10) 0.76838(14) 0.0340(4) Uani 1 1 d . . . . .
H31 H 0.174526 0.333341 0.792954 0.041 Uiso 1 1 calc R U . . .
C32 C 0.29351(19) 0.34483(9) 0.73248(14) 0.0350(5) Uani 1 1 d . . . . .
H32 H 0.311959 0.300959 0.733380 0.042 Uiso 1 1 calc R U . . .
C33 C 0.34915(17) 0.38860(9) 0.69518(13) 0.0305(4) Uani 1 1 d . . . . .
H33 H 0.405414 0.375466 0.670684 0.037 Uiso 1 1 calc R U . . .
C34 C 0.22820(13) 0.54121(8) 0.72128(11) 0.0203(3) Uani 1 1 d . . . . .
C35 C 0.13521(14) 0.63728(9) 0.73126(11) 0.0220(3) Uani 1 1 d . . . . .
C36 C 0.12501(14) 0.72913(9) 0.64676(11) 0.0232(4) Uani 1 1 d . . . . .
H36 H 0.146585 0.751754 0.602622 0.028 Uiso 1 1 calc R U . . .
C37 C 0.04595(15) 0.75552(9) 0.67955(13) 0.0262(4) Uani 1 1 d . . . . .
C38 C 0.01490(15) 0.72277(9) 0.74539(13) 0.0292(4) Uani 1 1 d . . . . .
H38 H -0.035123 0.741125 0.772712 0.035 Uiso 1 1 calc R U . . .
C39 C 0.05830(15) 0.66370(9) 0.76945(13) 0.0261(4) Uani 1 1 d . . . . .
H39 H 0.036188 0.640171 0.812565 0.031 Uiso 1 1 calc R U . . .
C40 C 0.02521(18) 0.84641(10) 0.58505(15) 0.0360(5) Uani 1 1 d . . . . .
H40A H 0.102063 0.859362 0.605689 0.054 Uiso 1 1 calc R U . . .
H40B H -0.021065 0.884294 0.569166 0.054 Uiso 1 1 calc R U . . .
H40C H 0.014303 0.818831 0.533451 0.054 Uiso 1 1 calc R U . . .
C41 C 0.77454(16) 0.70624(10) 0.54200(14) 0.0343(4) Uani 1 1 d . . . . .
H41A H 0.828538 0.678809 0.582000 0.051 Uiso 1 1 calc R U . . .
H41B H 0.807010 0.748086 0.538457 0.051 Uiso 1 1 calc R U . . .
H41C H 0.751830 0.686859 0.483423 0.051 Uiso 1 1 calc R U . . .
O5 O 0.4356(3) 0.60560(17) 0.3990(2) 0.0276(13) Uani 0.341(5) 1 d G . P . .
H5A H 0.472535 0.574869 0.384241 0.041 Uiso 0.341(5) 1 d G U P . .
H5B H 0.400252 0.623102 0.349276 0.041 Uiso 0.341(5) 1 d G U P . .


_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 2.1158(15) . ?
Cr1 N4 2.0996(14) . ?
Cr1 N5 1.9903(14) . ?
Cr1 N6 2.0932(14) . ?
Cr1 N9 2.0998(14) . ?
Cr1 N11 1.9856(14) . ?
P1 F1 1.6002(13) . ?
P1 F2 1.5981(13) . ?
P1 F3 1.6016(12) . ?
P1 F4 1.5989(12) . ?
P1 F5 1.5966(12) . ?
P1 F6 1.5999(13) . ?
O1 C19 1.351(2) . ?
O1 C20 1.433(2) . ?
O2 C23 1.355(2) . ?
O2 C41 1.429(2) . ?
N1 C1 1.351(2) . ?
N1 C6 1.361(2) . ?
O3 C2 1.359(3) . ?
O3 C3 1.446(2) . ?
N3 C15 1.285(2) . ?
N3 C16 1.387(2) . ?
N4 C16 1.359(2) . ?
N4 C21 1.352(2) . ?
N5 C8 1.393(2) . ?
N5 C15 1.393(2) . ?
N6 C22 1.345(2) . ?
N6 C26 1.362(2) . ?
N7 C26 1.389(2) . ?
N7 C27 1.290(2) . ?
N8 C34 1.298(2) . ?
N8 C35 1.384(2) . ?
N9 C35 1.357(2) . ?
N9 C36 1.365(2) . ?
O4 C37 1.358(2) . ?
O4 C40 1.436(3) . ?
N11 C27 1.392(2) . ?
N11 C34 1.379(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(3) . ?
C2 C4 1.375(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.367(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 N12 1.377(3) . ?
N12 C8 1.286(2) . ?
C8 C9 1.465(3) . ?
C9 C10 1.392(3) . ?
C9 C14 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(3) . ?
C14 C15 1.473(2) . ?
C16 C17 1.397(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 C21 1.384(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C27 C28 1.474(2) . ?
C28 C29 1.387(3) . ?
C28 C33 1.388(3) . ?
C29 C30 1.393(3) . ?
C29 C34 1.473(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(3) . ?
C33 H33 0.9500 . ?
C35 C39 1.407(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(3) . ?
C37 C38 1.400(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.368(3) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O5 H5A 0.8700 . ?
O5 H5B 0.8703 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cr1 N1 174.62(6) . . ?
N4 Cr1 N9 90.87(5) . . ?
N5 Cr1 N1 88.28(6) . . ?
N5 Cr1 N4 87.49(6) . . ?
N5 Cr1 N6 94.26(6) . . ?
N5 Cr1 N9 90.69(6) . . ?
N6 Cr1 N1 87.83(6) . . ?
N6 Cr1 N4 89.16(5) . . ?
N6 Cr1 N9 175.05(6) . . ?
N9 Cr1 N1 92.51(6) . . ?
N11 Cr1 N1 92.91(6) . . ?
N11 Cr1 N4 91.43(6) . . ?
N11 Cr1 N5 177.61(6) . . ?
N11 Cr1 N6 87.85(6) . . ?
N11 Cr1 N9 87.20(6) . . ?
F1 P1 F3 89.26(7) . . ?
F2 P1 F1 90.29(8) . . ?
F2 P1 F3 89.46(7) . . ?
F2 P1 F4 90.57(7) . . ?
F2 P1 F6 89.04(8) . . ?
F4 P1 F1 90.46(7) . . ?
F4 P1 F3 179.72(8) . . ?
F4 P1 F6 90.51(7) . . ?
F5 P1 F1 90.02(7) . . ?
F5 P1 F2 179.64(9) . . ?
F5 P1 F3 90.38(7) . . ?
F5 P1 F4 89.60(7) . . ?
F5 P1 F6 90.64(7) . . ?
F6 P1 F1 178.83(8) . . ?
F6 P1 F3 89.77(7) . . ?
C19 O1 C20 116.36(14) . . ?
C23 O2 C41 117.41(15) . . ?
C1 N1 Cr1 117.84(12) . . ?
C1 N1 C6 116.93(16) . . ?
C6 N1 Cr1 124.46(12) . . ?
C2 O3 C3 116.46(18) . . ?
C15 N3 C16 125.02(15) . . ?
C16 N4 Cr1 125.69(12) . . ?
C21 N4 Cr1 117.12(11) . . ?
C21 N4 C16 117.18(14) . . ?
C8 N5 Cr1 125.22(12) . . ?
C8 N5 C15 108.16(14) . . ?
C15 N5 Cr1 124.62(11) . . ?
C22 N6 Cr1 116.63(11) . . ?
C22 N6 C26 117.81(15) . . ?
C26 N6 Cr1 125.33(12) . . ?
C27 N7 C26 125.10(15) . . ?
C34 N8 C35 124.06(15) . . ?
C35 N9 Cr1 123.20(12) . . ?
C35 N9 C36 117.85(15) . . ?
C36 N9 Cr1 117.82(11) . . ?
C37 O4 C40 117.96(15) . . ?
C27 N11 Cr1 125.92(11) . . ?
C34 N11 Cr1 125.28(11) . . ?
C34 N11 C27 108.69(14) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.87(19) . . ?
C2 C1 H1 118.1 . . ?
O3 C2 C1 115.06(19) . . ?
O3 C2 C4 125.63(18) . . ?
C4 C2 C1 119.30(19) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 121.3 . . ?
C5 C4 C2 117.45(19) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(2) . . ?
C6 C5 H5 119.0 . . ?
N1 C6 C5 120.39(18) . . ?
N1 C6 N12 124.63(16) . . ?
N12 C6 C5 114.85(17) . . ?
C8 N12 C6 125.26(16) . . ?
N5 C8 C9 108.87(15) . . ?
N12 C8 N5 129.54(17) . . ?
N12 C8 C9 121.52(16) . . ?
C10 C9 C8 130.98(19) . . ?
C14 C9 C8 107.29(16) . . ?
C14 C9 C10 121.58(18) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 C9 117.1(2) . . ?
C11 C10 H10 121.4 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(2) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 121.6 . . ?
C12 C13 C14 116.8(2) . . ?
C14 C13 H13 121.6 . . ?
C9 C14 C13 121.43(18) . . ?
C9 C14 C15 107.10(16) . . ?
C13 C14 C15 131.41(19) . . ?
N3 C15 N5 129.40(16) . . ?
N3 C15 C14 122.02(16) . . ?
N5 C15 C14 108.58(15) . . ?
N3 C16 C17 115.23(15) . . ?
N4 C16 N3 124.43(15) . . ?
N4 C16 C17 120.33(16) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.04(16) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 121.3 . . ?
C17 C18 C19 117.45(16) . . ?
C19 C18 H18 121.3 . . ?
O1 C19 C18 126.43(16) . . ?
O1 C19 C21 114.92(15) . . ?
C21 C19 C18 118.65(16) . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C19 124.28(16) . . ?
N4 C21 H21 117.9 . . ?
C19 C21 H21 117.9 . . ?
N6 C22 H22 118.0 . . ?
N6 C22 C23 124.04(16) . . ?
C23 C22 H22 118.0 . . ?
O2 C23 C22 114.95(16) . . ?
O2 C23 C24 126.44(17) . . ?
C22 C23 C24 118.59(17) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 C23 117.56(17) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.99(17) . . ?
C26 C25 H25 119.0 . . ?
N6 C26 N7 124.52(15) . . ?
N6 C26 C25 119.79(16) . . ?
N7 C26 C25 115.63(16) . . ?
N7 C27 N11 129.02(16) . . ?
N7 C27 C28 122.58(16) . . ?
N11 C27 C28 108.35(15) . . ?
C29 C28 C27 106.99(15) . . ?
C29 C28 C33 121.42(17) . . ?
C33 C28 C27 131.56(17) . . ?
C28 C29 C30 121.36(17) . . ?
C28 C29 C34 107.13(15) . . ?
C30 C29 C34 131.50(17) . . ?
C29 C30 H30 121.4 . . ?
C31 C30 C29 117.14(19) . . ?
C31 C30 H30 121.4 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.57(18) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.06(18) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 C32 117.44(19) . . ?
C28 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
N8 C34 N11 129.38(16) . . ?
N8 C34 C29 121.90(16) . . ?
N11 C34 C29 108.71(15) . . ?
N8 C35 C39 115.15(16) . . ?
N9 C35 N8 124.39(16) . . ?
N9 C35 C39 120.32(17) . . ?
N9 C36 H36 118.4 . . ?
N9 C36 C37 123.23(17) . . ?
C37 C36 H36 118.4 . . ?
O4 C37 C36 124.60(17) . . ?
O4 C37 C38 116.78(16) . . ?
C36 C37 C38 118.60(17) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.40(17) . . ?
C39 C38 H38 120.8 . . ?
C35 C39 H39 119.5 . . ?
C38 C39 C35 120.95(17) . . ?
C38 C39 H39 119.5 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C41 H41A 109.5 . . ?
O2 C41 H41B 109.5 . . ?
O2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H5A O5 H5B 104.5 . . ?

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 C2 -167.04(16) . . . . ?
Cr1 N1 C6 C5 165.32(16) . . . . ?
Cr1 N1 C6 N12 -19.1(2) . . . . ?
Cr1 N4 C16 N3 -5.3(2) . . . . ?
Cr1 N4 C16 C17 175.88(12) . . . . ?
Cr1 N4 C21 C19 -175.60(13) . . . . ?
Cr1 N5 C8 N12 -11.8(3) . . . . ?
Cr1 N5 C8 C9 165.05(12) . . . . ?
Cr1 N5 C15 N3 14.7(3) . . . . ?
Cr1 N5 C15 C14 -164.81(12) . . . . ?
Cr1 N6 C22 C23 -171.05(13) . . . . ?
Cr1 N6 C26 N7 -13.7(2) . . . . ?
Cr1 N6 C26 C25 169.32(13) . . . . ?
Cr1 N9 C35 N8 -26.0(2) . . . . ?
Cr1 N9 C35 C39 158.61(13) . . . . ?
Cr1 N9 C36 C37 -162.05(14) . . . . ?
Cr1 N11 C27 N7 2.4(3) . . . . ?
Cr1 N11 C27 C28 -179.99(11) . . . . ?
Cr1 N11 C34 N8 -0.2(3) . . . . ?
Cr1 N11 C34 C29 -179.22(11) . . . . ?
O1 C19 C21 N4 177.82(15) . . . . ?
O2 C23 C24 C25 178.26(17) . . . . ?
N1 C1 C2 O3 179.16(18) . . . . ?
N1 C1 C2 C4 -0.1(3) . . . . ?
N1 C6 N12 C8 10.3(3) . . . . ?
O3 C2 C4 C5 178.7(2) . . . . ?
N3 C16 C17 C18 -177.84(16) . . . . ?
N4 C16 C17 C18 1.1(3) . . . . ?
N5 C8 C9 C10 -176.40(19) . . . . ?
N5 C8 C9 C14 -0.8(2) . . . . ?
N6 C22 C23 O2 179.07(15) . . . . ?
N6 C22 C23 C24 0.4(3) . . . . ?
N7 C27 C28 C29 174.64(16) . . . . ?
N7 C27 C28 C33 -3.4(3) . . . . ?
N8 C35 C39 C38 -170.84(17) . . . . ?
N9 C35 C39 C38 5.0(3) . . . . ?
N9 C36 C37 O4 179.54(16) . . . . ?
N9 C36 C37 C38 0.8(3) . . . . ?
O4 C37 C38 C39 176.21(17) . . . . ?
N11 C27 C28 C29 -3.14(19) . . . . ?
N11 C27 C28 C33 178.83(18) . . . . ?
C1 N1 C6 C5 -4.4(3) . . . . ?
C1 N1 C6 N12 171.21(17) . . . . ?
C1 C2 C4 C5 -2.1(3) . . . . ?
C2 C4 C5 C6 1.0(4) . . . . ?
C3 O3 C2 C1 -171.34(18) . . . . ?
C3 O3 C2 C4 7.9(3) . . . . ?
C4 C5 C6 N1 2.3(3) . . . . ?
C4 C5 C6 N12 -173.7(2) . . . . ?
C5 C6 N12 C8 -173.84(19) . . . . ?
C6 N1 C1 C2 3.4(3) . . . . ?
C6 N12 C8 N5 6.7(3) . . . . ?
C6 N12 C8 C9 -169.87(17) . . . . ?
N12 C8 C9 C10 0.8(3) . . . . ?
N12 C8 C9 C14 176.43(17) . . . . ?
C8 N5 C15 N3 179.27(18) . . . . ?
C8 N5 C15 C14 -0.26(19) . . . . ?
C8 C9 C10 C11 174.8(2) . . . . ?
C8 C9 C14 C13 -176.76(18) . . . . ?
C8 C9 C14 C15 0.6(2) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C9 C14 C15 N3 -179.79(17) . . . . ?
C9 C14 C15 N5 -0.2(2) . . . . ?
C10 C9 C14 C13 -0.6(3) . . . . ?
C10 C9 C14 C15 176.72(17) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C9 0.4(3) . . . . ?
C12 C13 C14 C15 -176.2(2) . . . . ?
C13 C14 C15 N3 -2.8(3) . . . . ?
C13 C14 C15 N5 176.8(2) . . . . ?
C14 C9 C10 C11 -0.3(3) . . . . ?
C15 N3 C16 N4 -7.4(3) . . . . ?
C15 N3 C16 C17 171.46(17) . . . . ?
C15 N5 C8 N12 -176.27(18) . . . . ?
C15 N5 C8 C9 0.62(19) . . . . ?
C16 N3 C15 N5 2.7(3) . . . . ?
C16 N3 C15 C14 -177.83(17) . . . . ?
C16 N4 C21 C19 3.0(2) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 O1 -179.50(17) . . . . ?
C17 C18 C19 C21 0.0(2) . . . . ?
C18 C19 C21 N4 -1.7(3) . . . . ?
C20 O1 C19 C18 -0.9(3) . . . . ?
C20 O1 C19 C21 179.62(16) . . . . ?
C21 N4 C16 N3 176.17(16) . . . . ?
C21 N4 C16 C17 -2.6(2) . . . . ?
C22 N6 C26 N7 171.91(16) . . . . ?
C22 N6 C26 C25 -5.1(2) . . . . ?
C22 C23 C24 C25 -3.2(3) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C24 C25 C26 N6 2.3(3) . . . . ?
C24 C25 C26 N7 -174.93(17) . . . . ?
C26 N6 C22 C23 3.8(2) . . . . ?
C26 N7 C27 N11 6.6(3) . . . . ?
C26 N7 C27 C28 -170.66(16) . . . . ?
C27 N7 C26 N6 -0.2(3) . . . . ?
C27 N7 C26 C25 176.93(17) . . . . ?
C27 N11 C34 N8 176.15(17) . . . . ?
C27 N11 C34 C29 -2.92(18) . . . . ?
C27 C28 C29 C30 -179.55(16) . . . . ?
C27 C28 C29 C34 1.33(19) . . . . ?
C27 C28 C33 C32 178.81(19) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C28 C29 C34 N8 -178.23(16) . . . . ?
C28 C29 C34 N11 0.91(19) . . . . ?
C29 C28 C33 C32 1.0(3) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C30 C29 C34 N8 2.8(3) . . . . ?
C30 C29 C34 N11 -178.08(18) . . . . ?
C30 C31 C32 C33 -0.5(3) . . . . ?
C31 C32 C33 C28 -0.1(3) . . . . ?
C33 C28 C29 C30 -1.3(3) . . . . ?
C33 C28 C29 C34 179.61(16) . . . . ?
C34 N8 C35 N9 3.3(3) . . . . ?
C34 N8 C35 C39 178.88(16) . . . . ?
C34 N11 C27 N7 -173.85(17) . . . . ?
C34 N11 C27 C28 3.74(18) . . . . ?
C34 C29 C30 C31 179.47(18) . . . . ?
C35 N8 C34 N11 11.7(3) . . . . ?
C35 N8 C34 C29 -169.34(16) . . . . ?
C35 N9 C36 C37 6.2(3) . . . . ?
C36 N9 C35 N8 166.43(16) . . . . ?
C36 N9 C35 C39 -9.0(2) . . . . ?
C36 C37 C38 C39 -5.0(3) . . . . ?
C37 C38 C39 C35 2.2(3) . . . . ?
C40 O4 C37 C36 2.4(3) . . . . ?
C40 O4 C37 C38 -178.85(18) . . . . ?
C41 O2 C23 C22 -177.45(16) . . . . ?
C41 O2 C23 C24 1.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 127.4 5.6 ?
2 0.000 0.000 0.500 54.7 1.9 ?
3 0.000 0.500 0.500 127.4 5.6 ?
4 0.000 0.500 0.000 54.7 1.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cxy3077_0m
_database_code_depnum_ccdc_archive 'CCDC 2191178'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;SUSTech
China
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cr N10 O4, F6 P'
_chemical_formula_sum            'C40 H32 Cr F6 N10 O4 P'
_chemical_formula_weight         913.72
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.9680(9)
_cell_length_b                   11.1217(11)
_cell_length_c                   11.4442(11)
_cell_angle_alpha                112.540(4)
_cell_angle_beta                 110.284(4)
_cell_angle_gamma                96.764(4)
_cell_volume                     946.57(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      4.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.669
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.6110.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             467
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23582
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.387
_diffrn_reflns_theta_min         4.497
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                6600
_reflns_number_total             6697
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.323(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         6697
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.036
_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)+(0.1848P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.1981
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.677(8)
 0.323(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C36(H36), C32(H32), C19(H19), C3(H3), C27(H27), C4(H4),
 C39(H39), C37(H37), C18(H18), C23(H23), C7(H7), C20(H20), C33(H33), C24(H24),
 C40(H40), C16(H16), C38(H38), C17(H17)
3.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C26(H26A,H26B,H26C)
;
_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 0.56338(11) 0.48293(9) 0.52938(9) 0.0152(3) Uani 1 1 d . . . . .
O2 O 0.0010(7) 0.2306(5) 0.6294(5) 0.0231(10) Uani 1 1 d . . . . .
O1 O 1.0795(7) 0.8251(5) 0.4628(5) 0.0245(11) Uani 1 1 d . . . . .
O3 O 0.2608(7) 0.4902(6) -0.0437(5) 0.0256(11) Uani 1 1 d . . . . .
O4 O 0.7988(7) 0.4021(5) 1.0596(5) 0.0250(11) Uani 1 1 d . . . . .
N8 N 0.4378(7) 0.4937(6) 0.3449(6) 0.0176(11) Uani 1 1 d . . . . .
N2 N 0.7829(7) 0.3779(6) 0.3434(6) 0.0184(11) Uani 1 1 d . . . . .
N4 N 0.4294(7) 0.1603(6) 0.4759(6) 0.0193(11) Uani 1 1 d . . . . .
N9 N 0.5741(8) 0.6652(6) 0.8520(6) 0.0202(12) Uani 1 1 d . . . . .
N3 N 0.7815(7) 0.5735(6) 0.5336(6) 0.0173(11) Uani 1 1 d . . . . .
N10 N 0.6846(8) 0.4958(6) 0.7286(6) 0.0190(12) Uani 1 1 d . . . . .
N1 N 0.5994(7) 0.3082(6) 0.4319(6) 0.0164(12) Uani 1 1 d . . . . .
N7 N 0.4651(8) 0.7359(6) 0.4508(6) 0.0199(12) Uani 1 1 d . . . . .
N5 N 0.3526(7) 0.3702(6) 0.5167(6) 0.0183(11) Uani 1 1 d . . . . .
N6 N 0.5294(8) 0.6614(6) 0.6290(6) 0.0182(12) Uani 1 1 d . . . . .
C12 C 0.2384(9) 0.4341(7) 0.5406(7) 0.0205(14) Uani 1 1 d . . . . .
H12 H 0.239974 0.515639 0.531648 0.025 Uiso 1 1 calc R U . . .
C5 C 0.9896(9) 0.7366(8) 0.4836(8) 0.0210(14) Uani 1 1 d . . . . .
C1 C 0.6992(9) 0.2892(7) 0.3632(7) 0.0184(13) Uani 1 1 d . . . . .
C21 C 0.4988(9) 0.7520(7) 0.5764(7) 0.0177(13) Uani 1 1 d . . . . .
C13 C 0.1211(9) 0.3882(7) 0.5767(7) 0.0221(14) Uani 1 1 d . . . . .
H13 H 0.045566 0.438039 0.593790 0.026 Uiso 1 1 calc R U . . .
C34 C 0.7708(9) 0.4309(7) 0.9516(7) 0.0223(14) Uani 1 1 d . . . . .
C10 C 0.5366(9) 0.1871(7) 0.4308(7) 0.0175(13) Uani 1 1 d . . . . .
C14 C 0.1138(9) 0.2677(7) 0.5881(7) 0.0191(13) Uani 1 1 d . . . . .
C36 C 0.6801(10) 0.5240(8) 0.9459(7) 0.0227(15) Uani 1 1 d . . . . .
H36 H 0.643476 0.563647 1.016609 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6436(9) 0.5587(7) 0.8371(7) 0.0191(14) Uani 1 1 d . . . . .
C32 C 0.7812(9) 0.4135(7) 0.7421(7) 0.0200(13) Uani 1 1 d . . . . .
H32 H 0.819839 0.376657 0.672220 0.024 Uiso 1 1 calc R U . . .
C28 C 0.4952(9) 0.8769(7) 0.6849(7) 0.0177(13) Uani 1 1 d . . . . .
C2 C 0.8198(8) 0.5179(7) 0.4234(7) 0.0184(13) Uani 1 1 d . . . . .
C19 C 0.7843(9) -0.0539(8) 0.2287(8) 0.0223(14) Uani 1 1 d . . . . .
H19 H 0.841009 -0.104572 0.180630 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8652(9) 0.7062(8) 0.6275(7) 0.0198(13) Uani 1 1 d . . . . .
H3 H 0.848040 0.743934 0.710000 0.024 Uiso 1 1 calc R U . . .
C27 C 0.3709(9) 0.6160(7) 0.2092(7) 0.0187(13) Uani 1 1 d . . . . .
H27 H 0.366817 0.700180 0.207085 0.022 Uiso 1 1 calc R U . . .
C4 C 0.9729(9) 0.7881(8) 0.6093(8) 0.0221(14) Uani 1 1 d . . . . .
H4 H 1.034826 0.877884 0.680615 0.027 Uiso 1 1 calc R U . . .
C39 C 0.4719(10) 1.0942(7) 0.8070(8) 0.0226(15) Uani 1 1 d . . . . .
H39 H 0.463162 1.180727 0.813838 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4997(9) 0.9430(7) 0.9143(7) 0.0224(15) Uani 1 1 d . . . . .
H37 H 0.506083 0.923896 0.989723 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7060(8) 0.1477(7) 0.3162(7) 0.0173(13) Uani 1 1 d . . . . .
C18 C 0.6914(10) -0.1139(8) 0.2781(8) 0.0234(14) Uani 1 1 d . . . . .
H18 H 0.688826 -0.203820 0.265331 0.028 Uiso 1 1 calc R U . . .
C35 C 0.8928(11) 0.3067(8) 1.0691(8) 0.0281(16) Uani 1 1 d . . . . .
H35A H 0.835818 0.219661 0.984267 0.042 Uiso 1 1 calc R U . . .
H35B H 0.902737 0.293225 1.150908 0.042 Uiso 1 1 calc R U . . .
H35C H 1.003843 0.342625 1.078572 0.042 Uiso 1 1 calc R U . . .
C6 C 1.0895(10) 0.7769(8) 0.3302(8) 0.0245(15) Uani 1 1 d . . . . .
H6A H 0.977289 0.741299 0.254231 0.037 Uiso 1 1 calc R U . . .
H6B H 1.143946 0.704521 0.319256 0.037 Uiso 1 1 calc R U . . .
H6C H 1.153911 0.852170 0.326974 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3802(8) 0.3783(7) 0.2223(7) 0.0183(13) Uani 1 1 d . . . . .
H23 H 0.380607 0.294590 0.226305 0.022 Uiso 1 1 calc R U . . .
C7 C 0.9172(9) 0.5991(8) 0.3927(7) 0.0215(14) Uani 1 1 d . . . . .
H7 H 0.933470 0.559959 0.309906 0.026 Uiso 1 1 calc R U . . .
C15 C -0.0054(10) 0.1086(8) 0.6459(8) 0.0257(15) Uani 1 1 d . . . . .
H15A H -0.036490 0.030483 0.555226 0.039 Uiso 1 1 calc R U . . .
H15B H -0.088027 0.095868 0.681293 0.039 Uiso 1 1 calc R U . . .
H15C H 0.103859 0.116241 0.712379 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7955(9) 0.0797(7) 0.2487(7) 0.0203(14) Uani 1 1 d . . . . .
H20 H 0.861111 0.122092 0.217618 0.024 Uiso 1 1 calc R U . . .
C33 C 0.8276(9) 0.3791(8) 0.8499(7) 0.0219(14) Uani 1 1 d . . . . .
H33 H 0.896995 0.321243 0.854466 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3189(9) 0.4977(8) 0.0846(7) 0.0205(14) Uani 1 1 d . . . . .
C26 C 0.2446(11) 0.6151(8) -0.0518(8) 0.0294(17) Uani 1 1 d . . . . .
H26A H 0.202923 0.597946 -0.149704 0.044 Uiso 1 1 calc R U . . .
H26B H 0.353275 0.683779 0.002696 0.044 Uiso 1 1 calc R U . . .
H26C H 0.166607 0.648071 -0.013921 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3212(9) 0.3750(7) 0.0929(7) 0.0230(14) Uani 1 1 d . . . . .
H24 H 0.282652 0.291239 0.010397 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5406(9) 0.7154(7) 0.7632(7) 0.0187(13) Uani 1 1 d . . . . .
C22 C 0.4287(9) 0.6118(7) 0.3368(7) 0.0194(13) Uani 1 1 d . . . . .
C40 C 0.4757(10) 0.9992(8) 0.6863(8) 0.0228(14) Uani 1 1 d . . . . .
H40 H 0.465531 1.017325 0.609685 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3386(9) 0.2457(7) 0.5166(7) 0.0185(13) Uani 1 1 d . . . . .
C9 C 0.6114(9) 0.0870(8) 0.3650(7) 0.0199(14) Uani 1 1 d . . . . .
C16 C 0.2219(9) 0.1948(7) 0.5537(7) 0.0191(13) Uani 1 1 d . . . . .
H16 H 0.215769 0.109761 0.555627 0.023 Uiso 1 1 calc R U . . .
C38 C 0.4804(10) 1.0673(7) 0.9168(8) 0.0234(15) Uani 1 1 d . . . . .
H38 H 0.473032 1.133909 0.995280 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6016(9) -0.0449(7) 0.3460(7) 0.0200(14) Uani 1 1 d . . . . .
H17 H 0.536637 -0.086853 0.377791 0.024 Uiso 1 1 calc R U . . .
C29 C 0.5089(9) 0.8496(7) 0.7971(8) 0.0216(14) Uani 1 1 d . . . . .
P1 P 0.1098(2) 0.98272(19) 0.03709(18) 0.0225(4) Uani 1 1 d . . . . .
F1 F 0.1357(6) 0.8547(5) -0.0720(5) 0.0311(10) Uani 1 1 d . . . . .
F2 F 0.3067(6) 1.0531(5) 0.1148(5) 0.0296(10) Uani 1 1 d . . . . .
F3 F 0.0941(7) 1.0538(5) -0.0635(5) 0.0344(11) Uani 1 1 d . . . . .
F4 F 0.0860(7) 1.1129(6) 0.1464(6) 0.0396(12) Uani 1 1 d . . . . .
F5 F 0.1257(8) 0.9122(6) 0.1370(5) 0.0411(13) Uani 1 1 d . . . . .
F6 F -0.0880(6) 0.9145(6) -0.0422(6) 0.0444(13) Uani 1 1 d . . . . .


_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 N8 2.078(6) . ?
Cr1 N3 2.068(6) . ?
Cr1 N10 2.097(6) . ?
Cr1 N1 1.965(6) . ?
Cr1 N5 2.068(6) . ?
Cr1 N6 1.995(6) . ?
O2 C14 1.341(9) . ?
O2 C15 1.437(10) . ?
O1 C5 1.342(9) . ?
O1 C6 1.442(9) . ?
O3 C25 1.341(9) . ?
O3 C26 1.448(10) . ?
O4 C34 1.342(9) . ?
O4 C35 1.444(9) . ?
N8 C23 1.357(9) . ?
N8 C22 1.362(10) . ?
N2 C1 1.306(10) . ?
N2 C2 1.396(9) . ?
N4 C10 1.294(9) . ?
N4 C11 1.374(10) . ?
N9 C31 1.384(10) . ?
N9 C30 1.302(9) . ?
N3 C2 1.358(9) . ?
N3 C3 1.364(10) . ?
N10 C31 1.371(9) . ?
N10 C32 1.347(10) . ?
N1 C1 1.367(9) . ?
N1 C10 1.390(9) . ?
N7 C21 1.296(9) . ?
N7 C22 1.390(9) . ?
N5 C12 1.358(10) . ?
N5 C11 1.375(9) . ?
N6 C21 1.367(9) . ?
N6 C30 1.379(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(11) . ?
C5 C4 1.399(10) . ?
C5 C7 1.386(10) . ?
C1 C8 1.472(10) . ?
C21 C28 1.479(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(11) . ?
C34 C36 1.397(11) . ?
C34 C33 1.383(10) . ?
C10 C9 1.462(10) . ?
C14 C16 1.399(10) . ?
C36 H36 0.9500 . ?
C36 C31 1.385(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(10) . ?
C28 C40 1.386(11) . ?
C28 C29 1.398(10) . ?
C2 C7 1.405(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.394(11) . ?
C19 C20 1.400(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(11) . ?
C27 H27 0.9500 . ?
C27 C25 1.392(10) . ?
C27 C22 1.391(10) . ?
C4 H4 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.396(11) . ?
C39 C38 1.378(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(11) . ?
C37 C29 1.384(11) . ?
C8 C20 1.392(10) . ?
C8 C9 1.403(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.401(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.373(10) . ?
C7 H7 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 H20 0.9500 . ?
C33 H33 0.9500 . ?
C25 C24 1.406(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24 0.9500 . ?
C30 C29 1.480(10) . ?
C40 H40 0.9500 . ?
C11 C16 1.396(10) . ?
C9 C17 1.386(11) . ?
C16 H16 0.9500 . ?
C38 H38 0.9500 . ?
C17 H17 0.9500 . ?
P1 F1 1.599(5) . ?
P1 F2 1.604(5) . ?
P1 F3 1.607(5) . ?
P1 F4 1.605(5) . ?
P1 F5 1.595(5) . ?
P1 F6 1.608(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Cr1 N10 172.7(2) . . ?
N3 Cr1 N8 87.5(2) . . ?
N3 Cr1 N10 93.0(2) . . ?
N3 Cr1 N5 173.0(2) . . ?
N1 Cr1 N8 93.1(2) . . ?
N1 Cr1 N3 86.5(2) . . ?
N1 Cr1 N10 94.2(2) . . ?
N1 Cr1 N5 86.6(2) . . ?
N1 Cr1 N6 179.4(3) . . ?
N5 Cr1 N8 94.0(2) . . ?
N5 Cr1 N10 86.3(2) . . ?
N6 Cr1 N8 87.0(2) . . ?
N6 Cr1 N3 92.9(2) . . ?
N6 Cr1 N10 85.7(2) . . ?
N6 Cr1 N5 94.1(2) . . ?
C14 O2 C15 117.6(6) . . ?
C5 O1 C6 117.8(6) . . ?
C25 O3 C26 116.6(6) . . ?
C34 O4 C35 117.5(6) . . ?
C23 N8 Cr1 118.1(5) . . ?
C23 N8 C22 117.1(6) . . ?
C22 N8 Cr1 124.2(5) . . ?
C1 N2 C2 122.5(6) . . ?
C10 N4 C11 123.6(6) . . ?
C30 N9 C31 123.0(6) . . ?
C2 N3 Cr1 120.8(5) . . ?
C2 N3 C3 117.2(6) . . ?
C3 N3 Cr1 119.6(5) . . ?
C31 N10 Cr1 123.6(5) . . ?
C32 N10 Cr1 117.8(5) . . ?
C32 N10 C31 117.0(6) . . ?
C1 N1 Cr1 125.2(5) . . ?
C1 N1 C10 109.6(6) . . ?
C10 N1 Cr1 125.1(5) . . ?
C21 N7 C22 124.4(6) . . ?
C12 N5 Cr1 117.8(5) . . ?
C12 N5 C11 117.2(6) . . ?
C11 N5 Cr1 123.3(5) . . ?
C21 N6 Cr1 124.9(5) . . ?
C21 N6 C30 109.4(6) . . ?
C30 N6 Cr1 125.6(5) . . ?
N5 C12 H12 118.0 . . ?
N5 C12 C13 124.0(7) . . ?
C13 C12 H12 118.0 . . ?
O1 C5 C4 116.7(6) . . ?
O1 C5 C7 125.1(7) . . ?
C7 C5 C4 118.2(7) . . ?
N2 C1 N1 128.5(6) . . ?
N2 C1 C8 122.8(6) . . ?
N1 C1 C8 108.7(6) . . ?
N7 C21 N6 128.9(7) . . ?
N7 C21 C28 121.8(6) . . ?
N6 C21 C28 109.1(6) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(7) . . ?
C14 C13 H13 120.3 . . ?
O4 C34 C36 116.0(6) . . ?
O4 C34 C33 125.5(7) . . ?
C33 C34 C36 118.5(7) . . ?
N4 C10 N1 128.7(6) . . ?
N4 C10 C9 123.3(6) . . ?
N1 C10 C9 107.9(6) . . ?
O2 C14 C13 116.7(6) . . ?
O2 C14 C16 125.6(7) . . ?
C13 C14 C16 117.7(7) . . ?
C34 C36 H36 120.0 . . ?
C31 C36 C34 120.1(6) . . ?
C31 C36 H36 120.0 . . ?
N9 C31 C36 115.1(6) . . ?
N10 C31 N9 123.7(6) . . ?
N10 C31 C36 121.0(6) . . ?
N10 C32 H32 117.7 . . ?
N10 C32 C33 124.5(6) . . ?
C33 C32 H32 117.7 . . ?
C40 C28 C21 131.9(6) . . ?
C40 C28 C29 122.1(7) . . ?
C29 C28 C21 105.9(6) . . ?
N2 C2 C7 115.2(6) . . ?
N3 C2 N2 123.2(6) . . ?
N3 C2 C7 121.2(6) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(7) . . ?
C20 C19 H19 119.4 . . ?
N3 C3 H3 118.3 . . ?
N3 C3 C4 123.5(6) . . ?
C4 C3 H3 118.3 . . ?
C25 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C22 C27 C25 120.4(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 H4 120.6 . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C38 C39 C40 122.5(7) . . ?
C38 C37 H37 121.5 . . ?
C29 C37 H37 121.5 . . ?
C29 C37 C38 117.0(7) . . ?
C20 C8 C1 131.3(7) . . ?
C20 C8 C9 122.0(7) . . ?
C9 C8 C1 106.4(6) . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.6(7) . . ?
C17 C18 H18 119.2 . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N8 C23 H23 117.9 . . ?
N8 C23 C24 124.1(7) . . ?
C24 C23 H23 117.9 . . ?
C5 C7 C2 119.7(6) . . ?
C5 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C20 H20 121.6 . . ?
C8 C20 C19 116.9(7) . . ?
C8 C20 H20 121.6 . . ?
C34 C33 H33 120.8 . . ?
C32 C33 C34 118.3(7) . . ?
C32 C33 H33 120.8 . . ?
O3 C25 C27 125.3(7) . . ?
O3 C25 C24 117.0(6) . . ?
C27 C25 C24 117.6(6) . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24 C25 118.9(6) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N9 C30 N6 129.4(7) . . ?
N9 C30 C29 122.5(6) . . ?
N6 C30 C29 108.1(6) . . ?
N8 C22 N7 124.3(6) . . ?
N8 C22 C27 121.8(6) . . ?
N7 C22 C27 113.7(6) . . ?
C28 C40 C39 116.1(7) . . ?
C28 C40 H40 122.0 . . ?
C39 C40 H40 122.0 . . ?
N4 C11 N5 124.3(6) . . ?
N4 C11 C16 115.0(6) . . ?
N5 C11 C16 120.7(6) . . ?
C8 C9 C10 107.1(6) . . ?
C17 C9 C10 131.9(7) . . ?
C17 C9 C8 121.0(6) . . ?
C14 C16 H16 119.7 . . ?
C11 C16 C14 120.7(7) . . ?
C11 C16 H16 119.7 . . ?
C39 C38 C37 121.0(7) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C18 C17 H17 121.3 . . ?
C9 C17 C18 117.3(6) . . ?
C9 C17 H17 121.3 . . ?
C28 C29 C30 106.9(6) . . ?
C37 C29 C28 121.2(7) . . ?
C37 C29 C30 131.8(7) . . ?
F1 P1 F2 89.7(3) . . ?
F1 P1 F3 89.6(3) . . ?
F1 P1 F4 179.0(3) . . ?
F1 P1 F6 90.7(3) . . ?
F2 P1 F3 89.6(3) . . ?
F2 P1 F4 89.6(3) . . ?
F2 P1 F6 178.8(3) . . ?
F3 P1 F6 89.2(3) . . ?
F4 P1 F3 89.7(3) . . ?
F4 P1 F6 90.0(3) . . ?
F5 P1 F1 90.3(3) . . ?
F5 P1 F2 90.3(3) . . ?
F5 P1 F3 179.9(3) . . ?
F5 P1 F4 90.3(3) . . ?
F5 P1 F6 90.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N8 C23 C24 -168.3(6) . . . . ?
Cr1 N8 C22 N7 -16.5(10) . . . . ?
Cr1 N8 C22 C27 167.6(5) . . . . ?
Cr1 N3 C2 N2 -36.8(9) . . . . ?
Cr1 N3 C2 C7 150.8(5) . . . . ?
Cr1 N3 C3 C4 -156.5(6) . . . . ?
Cr1 N10 C31 N9 -28.2(9) . . . . ?
Cr1 N10 C31 C36 156.0(5) . . . . ?
Cr1 N10 C32 C33 -159.5(6) . . . . ?
Cr1 N1 C1 N2 -3.0(10) . . . . ?
Cr1 N1 C1 C8 174.5(4) . . . . ?
Cr1 N1 C10 N4 9.3(10) . . . . ?
Cr1 N1 C10 C9 -171.7(4) . . . . ?
Cr1 N5 C12 C13 -159.8(6) . . . . ?
Cr1 N5 C11 N4 -24.0(9) . . . . ?
Cr1 N5 C11 C16 158.8(5) . . . . ?
Cr1 N6 C21 N7 9.6(11) . . . . ?
Cr1 N6 C21 C28 -175.2(5) . . . . ?
Cr1 N6 C30 N9 -0.1(11) . . . . ?
Cr1 N6 C30 C29 179.3(5) . . . . ?
O2 C14 C16 C11 -177.7(6) . . . . ?
O1 C5 C4 C3 171.8(6) . . . . ?
O1 C5 C7 C2 -177.3(7) . . . . ?
O3 C25 C24 C23 179.8(7) . . . . ?
O4 C34 C36 C31 -179.2(7) . . . . ?
O4 C34 C33 C32 176.8(7) . . . . ?
N8 C23 C24 C25 -0.2(11) . . . . ?
N2 C1 C8 C20 1.3(12) . . . . ?
N2 C1 C8 C9 175.5(6) . . . . ?
N2 C2 C7 C5 -166.6(7) . . . . ?
N4 C10 C9 C8 173.6(6) . . . . ?
N4 C10 C9 C17 -6.1(12) . . . . ?
N4 C11 C16 C14 -175.7(6) . . . . ?
N9 C30 C29 C28 173.9(7) . . . . ?
N9 C30 C29 C37 -3.1(13) . . . . ?
N3 C2 C7 C5 6.4(10) . . . . ?
N3 C3 C4 C5 4.7(11) . . . . ?
N10 C32 C33 C34 0.6(11) . . . . ?
N1 C1 C8 C20 -176.4(7) . . . . ?
N1 C1 C8 C9 -2.2(7) . . . . ?
N1 C10 C9 C8 -5.5(7) . . . . ?
N1 C10 C9 C17 174.9(7) . . . . ?
N7 C21 C28 C40 -7.3(12) . . . . ?
N7 C21 C28 C29 170.1(7) . . . . ?
N5 C12 C13 C14 -1.1(11) . . . . ?
N5 C11 C16 C14 1.7(10) . . . . ?
N6 C21 C28 C40 177.1(7) . . . . ?
N6 C21 C28 C29 -5.6(8) . . . . ?
N6 C30 C29 C28 -5.5(8) . . . . ?
N6 C30 C29 C37 177.5(8) . . . . ?
C12 N5 C11 N4 170.8(6) . . . . ?
C12 N5 C11 C16 -6.3(9) . . . . ?
C12 C13 C14 O2 177.3(6) . . . . ?
C12 C13 C14 C16 -3.7(10) . . . . ?
C1 N2 C2 N3 4.4(10) . . . . ?
C1 N2 C2 C7 177.3(6) . . . . ?
C1 N1 C10 N4 -174.9(7) . . . . ?
C1 N1 C10 C9 4.1(7) . . . . ?
C1 C8 C20 C19 174.7(7) . . . . ?
C1 C8 C9 C10 4.6(7) . . . . ?
C1 C8 C9 C17 -175.7(6) . . . . ?
C21 N7 C22 N8 -6.0(12) . . . . ?
C21 N7 C22 C27 170.2(7) . . . . ?
C21 N6 C30 N9 -177.3(7) . . . . ?
C21 N6 C30 C29 2.0(8) . . . . ?
C21 C28 C40 C39 177.5(7) . . . . ?
C21 C28 C29 C37 -176.1(7) . . . . ?
C21 C28 C29 C30 6.5(8) . . . . ?
C13 C14 C16 C11 3.4(10) . . . . ?
C34 C36 C31 N9 -171.3(7) . . . . ?
C34 C36 C31 N10 4.7(11) . . . . ?
C10 N4 C11 N5 -1.2(10) . . . . ?
C10 N4 C11 C16 176.1(6) . . . . ?
C10 N1 C1 N2 -178.8(7) . . . . ?
C10 N1 C1 C8 -1.3(7) . . . . ?
C10 C9 C17 C18 -179.6(7) . . . . ?
C36 C34 C33 C32 -5.0(10) . . . . ?
C31 N9 C30 N6 15.9(12) . . . . ?
C31 N9 C30 C29 -163.4(7) . . . . ?
C31 N10 C32 C33 6.3(10) . . . . ?
C32 N10 C31 N9 166.8(7) . . . . ?
C32 N10 C31 C36 -8.9(10) . . . . ?
C2 N2 C1 N1 18.2(11) . . . . ?
C2 N2 C1 C8 -159.0(6) . . . . ?
C2 N3 C3 C4 6.2(10) . . . . ?
C19 C18 C17 C9 -1.3(11) . . . . ?
C3 N3 C2 N2 160.7(7) . . . . ?
C3 N3 C2 C7 -11.7(10) . . . . ?
C27 C25 C24 C23 -2.6(10) . . . . ?
C4 C5 C7 C2 4.7(11) . . . . ?
C8 C9 C17 C18 0.8(10) . . . . ?
C18 C19 C20 C8 -1.8(10) . . . . ?
C35 O4 C34 C36 -179.7(7) . . . . ?
C35 O4 C34 C33 -1.5(11) . . . . ?
C6 O1 C5 C4 -175.9(7) . . . . ?
C6 O1 C5 C7 6.0(10) . . . . ?
C23 N8 C22 N7 172.7(7) . . . . ?
C23 N8 C22 C27 -3.2(10) . . . . ?
C7 C5 C4 C3 -10.0(11) . . . . ?
C15 O2 C14 C13 -178.2(6) . . . . ?
C15 O2 C14 C16 2.8(10) . . . . ?
C20 C19 C18 C17 1.9(11) . . . . ?
C20 C8 C9 C10 179.4(6) . . . . ?
C20 C8 C9 C17 -0.8(10) . . . . ?
C33 C34 C36 C31 2.4(11) . . . . ?
C25 C27 C22 N8 0.5(11) . . . . ?
C25 C27 C22 N7 -175.8(7) . . . . ?
C26 O3 C25 C27 -2.9(11) . . . . ?
C26 O3 C25 C24 174.5(7) . . . . ?
C30 N9 C31 N10 0.2(11) . . . . ?
C30 N9 C31 C36 176.2(7) . . . . ?
C30 N6 C21 N7 -173.1(7) . . . . ?
C30 N6 C21 C28 2.1(8) . . . . ?
C22 N8 C23 C24 3.1(10) . . . . ?
C22 N7 C21 N6 10.3(12) . . . . ?
C22 N7 C21 C28 -164.4(7) . . . . ?
C22 C27 C25 O3 179.8(7) . . . . ?
C22 C27 C25 C24 2.4(10) . . . . ?
C40 C28 C29 C37 1.6(12) . . . . ?
C40 C28 C29 C30 -175.8(7) . . . . ?
C40 C39 C38 C37 2.4(12) . . . . ?
C11 N4 C10 N1 9.9(11) . . . . ?
C11 N4 C10 C9 -169.0(6) . . . . ?
C11 N5 C12 C13 6.2(10) . . . . ?
C9 C8 C20 C19 1.3(10) . . . . ?
C38 C39 C40 C28 -2.5(11) . . . . ?
C38 C37 C29 C28 -1.6(11) . . . . ?
C38 C37 C29 C30 175.0(8) . . . . ?
C29 C28 C40 C39 0.5(11) . . . . ?
C29 C37 C38 C39 -0.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.677(8)
2 0.323(8)

####################################################################### 
# 
# 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_cxy1732_0m
_database_code_depnum_ccdc_archive 'CCDC 2191179'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;SUSTech
China
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_audit_creation_date             2021-07-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H44 Cr N14, 0.794(F6 P), 0.25(C2 H4 Cl4 F4.938 P0.823), 2.5(C H2 Cl2)'
_chemical_formula_sum            'C47 H50 Cl6 Cr F6 N14 P'
_chemical_formula_weight         1220.68
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.2168(14)
_cell_length_b                   17.7781(14)
_cell_length_c                   19.4572(16)
_cell_angle_alpha                73.632(3)
_cell_angle_beta                 88.899(3)
_cell_angle_gamma                76.362(2)
_cell_volume                     5223.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2548
_cell_measurement_temperature    100
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 80145 reflections, Rint = 0.0870
 (44227 with I > 3sig(I), Rint = 0.0735)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36187
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.717
_diffrn_reflns_theta_min         2.390
_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 0.975
_diffrn_measured_fraction_theta_max 0.961
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23981
_reflns_number_total             36187
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1438
_refine_ls_number_reflns         36187
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.047
_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)+(0.1107P)²+5.4782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2311
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4049(11)
 0.5951(11)
2. 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
3. Restrained distances
 Cl1-C89 = Cl3-C89 = Cl1-C89A = Cl2-C89A
 1.79 with sigma of 0.02
 Cl8-C92 = Cl8A-C92A = Cl9A-C92A = Cl9-C92
 1.79 with sigma of 0.02
 P2-F7 \\sim P2A-F7A
 with sigma of 0.02
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 P2-F11 \\sim P2A-F11A
 with sigma of 0.02
 P2-F8 \\sim P2A-F8A
 with sigma of 0.02
 F8-F11 \\sim F8A-F11A
 with sigma of 0.04
 F9-F11 \\sim F9A-F11A
 with sigma of 0.04
 P2-F9 \\sim P2A-F9A
 with sigma of 0.02
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 P2-F10 \\sim P2A-F10A
 with sigma of 0.02
 F7-F11 \\sim F7A-F11A
 with sigma of 0.04
 P2-F12 \\sim P2A-F12A
 with sigma of 0.02
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F8-F10 \\sim F8A-F10A
 with sigma of 0.04
 F8-F12 \\sim F8A-F12A
 with sigma of 0.04
 F9-F10 \\sim F9A-F10A
 with sigma of 0.04
 F9-F12 \\sim F9A-F12A
 with sigma of 0.04
 F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 F7-F9 \\sim F7A-F9A
 with sigma of 0.04
 F7-F10 \\sim F7A-F10A
 with sigma of 0.04
 F7-F12 \\sim F7A-F12A
 with sigma of 0.04
 F8-F9 \\sim F8A-F9A
 with sigma of 0.04
 F3-F6 \\sim F3A-F6A
 with sigma of 0.04
 P1-F1 \\sim P1A-F1A
 with sigma of 0.02
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F1-F5 \\sim F1A-F5A
 with sigma of 0.04
 F3-F5 \\sim F3A-F5A
 with sigma of 0.04
 F1-F4 \\sim F1A-F4A
 with sigma of 0.04
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F2-F4 \\sim F2A-F4A
 with sigma of 0.04
 P1-F2 \\sim P1A-F2A
 with sigma of 0.02
 F2-F5 \\sim F2A-F5A
 with sigma of 0.04
 F1-F6 \\sim F1A-F6A
 with sigma of 0.04
 F2-F6 \\sim F2A-F6A
 with sigma of 0.04
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 P1-F3 \\sim P1A-F3A
 with sigma of 0.02
 P1-F4 \\sim P1A-F4A
 with sigma of 0.02
 P1-F5 \\sim P1A-F5A
 with sigma of 0.02
 P1-F6 \\sim P1A-F6A
 with sigma of 0.02
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C89 \\sim Cl1 \\sim C89A \\sim Cl3 \\sim Cl2: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C92) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F6A) \\sim Ueq, Uanis(P1A) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8) = Uanis(F8A)
Uanis(F11A) = Uanis(F11)
Uanis(F12) = Uanis(F12A)
Uanis(F9A) = Uanis(F9)
Uanis(P2A) = Uanis(P2)
Uanis(F7) = Uanis(F7A)
Uanis(F10) = Uanis(F10A)
Uanis(F5A) = Uanis(F5)
Uanis(P1) = Uanis(P1A)
Uanis(F6A) = Uanis(F6)
Uanis(F1A) = Uanis(F1)
Uanis(F4) = Uanis(F4A)
Uanis(F2) = Uanis(F2A)
Uanis(F3A) = Uanis(F3)
Uanis(C89) = Uanis(C89A)
Uanis(Cl8) = Uanis(Cl8A)
Uanis(Cl9A) = Uanis(Cl9)
Uanis(C92) = Uanis(C92A)
Uanis(Cl5) = Uanis(Cl5A)
5. Others
 Sof(F8A)=Sof(P2A)=Sof(F7A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(P2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F6A)=Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=1-FVAR(2)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Sof(Cl8A)=Sof(C92A)=Sof(H92C)=Sof(H92D)=Sof(Cl9A)=1-FVAR(3)
 Sof(Cl8)=Sof(Cl9)=Sof(C92)=Sof(H92A)=Sof(H92B)=FVAR(3)
 Sof(H90C)=Sof(H90D)=Sof(Cl5A)=1-FVAR(4)
 Sof(Cl5)=Sof(H90A)=Sof(H90B)=FVAR(4)
 Fixed Sof: Cl2(0.5) Cl3(0.5) C89(0.5) H89A(0.5) H89B(0.5) C89A(0.5) H89C(0.5)
 H89D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C90(H90A,H90B), C90(H90C,H90D), C91(H91A,H91B), C92(H92A,
 H92B), C93(H93A,H93B), C94(H94A,H94B), C89A(H89C,H89D), C92A(H92C,H92D)
6.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C3(H3), C35(H35), C40(H40), C13(H13), C18(H18), C26(H26), C8(H8),
 C4(H4), C22(H22), C19(H19), C30(H30), C43(H43), C44(H44), C14(H14), C36(H36),
 C20(H20), C21(H21), C42(H42), C41(H41), C57(H57), C47(H47), C79(H79), C62(H62),
  C70(H70), C48(H48), C74(H74), C80(H80), C64(H64), C66(H66), C58(H58),
 C84(H84), C69(H69), C88(H88), C87(H87), C63(H63), C65(H65), C52(H52), C86(H86),
  C85(H85)
6.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C39(H39A,H39B,
 H39C), C6(H6A,H6B,H6C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C7(H7A,H7B,
 H7C), C72(H72A,H72B,H72C), C60(H60A,H60B,H60C), C82(H82A,H82B,H82C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C83(H83A,H83B,H83C), C61(H61A,H61B,H61C),
 C73(H73A,H73B,H73C)
;
_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 0.30110(6) 0.30977(4) 0.04492(5) 0.01662(15) Uani 1 1 d . . . . .
N3 N 0.4130(3) 0.2174(3) 0.0677(2) 0.0183(9) Uani 1 1 d . . . . .
N10 N 0.2348(3) 0.2189(3) 0.0688(2) 0.0185(9) Uani 1 1 d . . . . .
N13 N 0.3640(3) 0.4030(3) 0.0293(2) 0.0185(9) Uani 1 1 d . . . . .
N1 N 0.3097(3) 0.3103(3) -0.0571(2) 0.0189(9) Uani 1 1 d . . . . .
N6 N 0.1918(3) 0.4037(3) 0.0126(2) 0.0220(10) Uani 1 1 d . . . . .
N5 N 0.2035(2) 0.4323(2) -0.1166(2) 0.0240(9) Uani 1 1 d . . . . .
N8 N 0.2931(3) 0.3105(3) 0.1467(2) 0.0208(9) Uani 1 1 d . . . . .
N9 N 0.2377(3) 0.1924(2) 0.1980(2) 0.0254(9) Uani 1 1 d . . . . .
N2 N 0.4211(2) 0.1895(2) -0.0484(2) 0.0234(9) Uani 1 1 d . . . . .
N12 N 0.3387(3) 0.4307(2) 0.1449(2) 0.0261(9) Uani 1 1 d . . . . .
N7 N 0.0264(3) 0.6348(3) -0.0281(3) 0.0352(13) Uani 1 1 d . . . . .
N14 N 0.4052(3) 0.6352(3) -0.0475(3) 0.0311(12) Uani 1 1 d . . . . .
N4 N 0.6161(3) 0.0113(3) 0.1374(3) 0.0347(12) Uani 1 1 d . . . . .
N11 N 0.1354(3) 0.0141(3) 0.1026(3) 0.0354(12) Uani 1 1 d . . . . .
C1 C 0.3639(3) 0.2523(3) -0.0826(3) 0.0215(10) Uani 1 1 d . . . . .
C25 C 0.2083(3) 0.1946(3) 0.0140(3) 0.0221(11) Uani 1 1 d . . . . .
H25 H 0.213444 0.226197 -0.033481 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2620(3) 0.3690(3) -0.1153(3) 0.0206(10) Uani 1 1 d . . . . .
C12 C 0.1724(3) 0.4537(3) -0.0558(3) 0.0246(11) Uani 1 1 d . . . . .
C23 C 0.2653(3) 0.2538(3) 0.2008(3) 0.0224(10) Uani 1 1 d . . . . .
C3 C 0.4529(3) 0.1924(3) 0.1339(3) 0.0252(12) Uani 1 1 d . . . . .
H3 H 0.432632 0.223367 0.166021 0.030 Uiso 1 1 calc R U . . .
C35 C 0.3945(3) 0.4303(3) -0.0359(3) 0.0242(11) Uani 1 1 d . . . . .
H35 H 0.406534 0.394296 -0.064793 0.029 Uiso 1 1 calc R U . . .
C37 C 0.3959(4) 0.5596(4) -0.0217(3) 0.0265(13) Uani 1 1 d . . . . .
C9 C 0.3486(3) 0.2734(3) -0.1608(3) 0.0242(10) Uani 1 1 d . . . . .
C27 C 0.1658(3) 0.0799(3) 0.0916(3) 0.0263(13) Uani 1 1 d . . . . .
C24 C 0.2231(3) 0.1731(3) 0.1360(3) 0.0233(12) Uani 1 1 d . . . . .
C15 C 0.0768(3) 0.5593(3) -0.0152(3) 0.0276(13) Uani 1 1 d . . . . .
C40 C 0.3748(3) 0.5281(3) 0.0490(3) 0.0261(12) Uani 1 1 d . . . . .
H40 H 0.371238 0.560000 0.081266 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5518(3) 0.0772(3) 0.1151(3) 0.0262(12) Uani 1 1 d . . . . .
C10 C 0.2893(4) 0.3464(4) -0.1821(3) 0.0237(12) Uani 1 1 d . . . . .
C13 C 0.1473(3) 0.4312(3) 0.0647(3) 0.0243(11) Uani 1 1 d . . . . .
H13 H 0.155693 0.396123 0.112192 0.029 Uiso 1 1 calc R U . . .
C18 C 0.1152(3) 0.5290(3) -0.0700(3) 0.0274(12) Uani 1 1 d . . . . .
H18 H 0.101952 0.560701 -0.118445 0.033 Uiso 1 1 calc R U . . .
C26 C 0.1750(3) 0.1293(3) 0.0213(3) 0.0253(12) Uani 1 1 d . . . . .
H26 H 0.158192 0.116815 -0.019830 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5122(3) 0.1024(3) 0.0458(3) 0.0258(12) Uani 1 1 d . . . . .
H8 H 0.531228 0.071235 0.013592 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5194(3) 0.1269(3) 0.1585(3) 0.0277(12) Uani 1 1 d . . . . .
H4 H 0.543910 0.115040 0.205411 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3835(3) 0.2317(3) -0.2090(3) 0.0316(12) Uani 1 1 d . . . . .
H22 H 0.423121 0.180756 -0.193686 0.038 Uiso 1 1 calc R U . . .
C2 C 0.4456(3) 0.1716(3) 0.0229(3) 0.0219(11) Uani 1 1 d . . . . .
C34 C 0.3588(3) 0.4525(3) 0.0734(3) 0.0231(11) Uani 1 1 d . . . . .
C31 C 0.2675(3) 0.2753(3) 0.2678(3) 0.0271(11) Uani 1 1 d . . . . .
C19 C 0.2655(3) 0.3844(3) -0.2541(3) 0.0297(12) Uani 1 1 d . . . . .
H19 H 0.226987 0.435969 -0.269355 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3116(3) 0.3678(3) 0.1760(3) 0.0243(10) Uani 1 1 d . . . . .
C30 C 0.1914(3) 0.1058(3) 0.1473(3) 0.0281(12) Uani 1 1 d . . . . .
H30 H 0.186732 0.075370 0.195269 0.034 Uiso 1 1 calc R U . . .
C43 C 0.2528(3) 0.2737(3) 0.3899(3) 0.0365(13) Uani 1 1 d . . . . .
H43 H 0.240810 0.248717 0.437778 0.044 Uiso 1 1 calc R U . . .
C44 C 0.2465(3) 0.2373(3) 0.3368(3) 0.0321(12) Uani 1 1 d . . . . .
H44 H 0.228643 0.188308 0.346862 0.038 Uiso 1 1 calc R U . . .
C14 C 0.0924(3) 0.5040(3) 0.0542(3) 0.0291(12) Uani 1 1 d . . . . .
H14 H 0.064190 0.518203 0.093630 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2937(4) 0.3466(4) 0.2527(3) 0.0272(13) Uani 1 1 d . . . . .
C36 C 0.4093(3) 0.5049(3) -0.0636(3) 0.0259(11) Uani 1 1 d . . . . .
H36 H 0.428580 0.520109 -0.110757 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3010(4) 0.3431(4) -0.3028(3) 0.0360(15) Uani 1 1 d . . . . .
H20 H 0.285950 0.366898 -0.352507 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3579(3) 0.2679(3) -0.2806(3) 0.0353(13) Uani 1 1 d . . . . .
H21 H 0.379652 0.240795 -0.315138 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4305(3) 0.6661(3) -0.1204(3) 0.0357(13) Uani 1 1 d . . . . .
H38A H 0.404666 0.643667 -0.152716 0.054 Uiso 1 1 calc R U . . .
H38B H 0.492486 0.650358 -0.121656 0.054 Uiso 1 1 calc R U . . .
H38C H 0.411248 0.725154 -0.135811 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2764(4) 0.3464(4) 0.3740(3) 0.0355(15) Uani 1 1 d . . . . .
H42 H 0.277690 0.371455 0.410957 0.043 Uiso 1 1 calc R U . . .
C16 C -0.0148(3) 0.6632(3) 0.0303(3) 0.0390(14) Uani 1 1 d . . . . .
H16A H 0.023553 0.641893 0.073298 0.058 Uiso 1 1 calc R U . . .
H16B H -0.067170 0.644483 0.040517 0.058 Uiso 1 1 calc R U . . .
H16C H -0.028591 0.722392 0.016402 0.058 Uiso 1 1 calc R U . . .
C41 C 0.2982(4) 0.3835(4) 0.3063(3) 0.0345(13) Uani 1 1 d . . . . .
H41 H 0.315795 0.432704 0.296569 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1030(4) -0.0058(4) 0.0427(3) 0.0435(15) Uani 1 1 d . . . . .
H28A H 0.146001 -0.007365 0.006758 0.065 Uiso 1 1 calc R U . . .
H28B H 0.051422 0.035280 0.021185 0.065 Uiso 1 1 calc R U . . .
H28C H 0.089557 -0.058704 0.059742 0.065 Uiso 1 1 calc R U . . .
C39 C 0.3919(4) 0.6902(3) -0.0032(4) 0.0434(15) Uani 1 1 d . . . . .
H39A H 0.435558 0.670268 0.036085 0.065 Uiso 1 1 calc R U . . .
H39B H 0.335614 0.693370 0.016618 0.065 Uiso 1 1 calc R U . . .
H39C H 0.395666 0.743914 -0.032461 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6539(4) -0.0328(4) 0.0874(4) 0.0473(17) Uani 1 1 d . . . . .
H6A H 0.676401 0.003314 0.047804 0.071 Uiso 1 1 calc R U . . .
H6B H 0.610604 -0.052952 0.068493 0.071 Uiso 1 1 calc R U . . .
H6C H 0.700146 -0.078381 0.112329 0.071 Uiso 1 1 calc R U . . .
C17 C 0.0075(4) 0.6874(3) -0.1015(4) 0.0445(16) Uani 1 1 d . . . . .
H17A H -0.025744 0.664398 -0.128065 0.067 Uiso 1 1 calc R U . . .
H17B H 0.060773 0.692148 -0.125068 0.067 Uiso 1 1 calc R U . . .
H17C H -0.025136 0.741051 -0.100563 0.067 Uiso 1 1 calc R U . . .
C29 C 0.1193(5) -0.0309(4) 0.1751(3) 0.0512(17) Uani 1 1 d . . . . .
H29A H 0.073225 0.002751 0.194291 0.077 Uiso 1 1 calc R U . . .
H29B H 0.170957 -0.045415 0.206103 0.077 Uiso 1 1 calc R U . . .
H29C H 0.103130 -0.080096 0.173452 0.077 Uiso 1 1 calc R U . . .
C7 C 0.6602(4) -0.0078(4) 0.2068(3) 0.0468(17) Uani 1 1 d . . . . .
H7A H 0.618484 -0.004179 0.243620 0.070 Uiso 1 1 calc R U . . .
H7B H 0.695285 0.030550 0.205053 0.070 Uiso 1 1 calc R U . . .
H7C H 0.696461 -0.062774 0.218638 0.070 Uiso 1 1 calc R U . . .
Cr2 Cr 0.20725(6) 0.68516(4) 0.45037(5) 0.01566(15) Uani 1 1 d . . . . .
N15 N 0.2130(3) 0.6841(3) 0.5525(2) 0.0187(9) Uani 1 1 d . . . . .
N24 N 0.0954(3) 0.7771(3) 0.4263(2) 0.0167(9) Uani 1 1 d . . . . .
N20 N 0.2717(3) 0.7781(3) 0.4249(2) 0.0175(9) Uani 1 1 d . . . . .
N27 N 0.3182(3) 0.5924(3) 0.4655(2) 0.0235(10) Uani 1 1 d . . . . .
N17 N 0.1443(3) 0.5916(3) 0.4834(2) 0.0179(9) Uani 1 1 d . . . . .
N22 N 0.2037(3) 0.6815(3) 0.3494(2) 0.0189(9) Uani 1 1 d . . . . .
N19 N 0.2708(2) 0.8004(2) 0.5432(2) 0.0229(8) Uani 1 1 d . . . . .
N16 N 0.1683(2) 0.5618(2) 0.6123(2) 0.0229(9) Uani 1 1 d . . . . .
N26 N 0.3068(2) 0.5571(2) 0.3550(2) 0.0260(9) Uani 1 1 d . . . . .
N23 N 0.0871(2) 0.7973(2) 0.2977(2) 0.0240(9) Uani 1 1 d . . . . .
N28 N 0.4718(3) 0.3584(3) 0.5527(3) 0.0388(13) Uani 1 1 d . . . . .
N18 N 0.0918(3) 0.3641(3) 0.5248(3) 0.0350(12) Uani 1 1 d . . . . .
N21 N 0.3655(3) 0.9862(3) 0.3542(3) 0.0342(11) Uani 1 1 d . . . . .
N25 N -0.1028(3) 0.9864(3) 0.3892(3) 0.0364(12) Uani 1 1 d . . . . .
C56 C 0.2842(3) 0.8207(3) 0.4703(3) 0.0222(12) Uani 1 1 d . . . . .
C68 C 0.0622(3) 0.8201(3) 0.3592(3) 0.0193(11) Uani 1 1 d . . . . .
C57 C 0.2948(3) 0.8057(3) 0.3568(3) 0.0223(11) Uani 1 1 d . . . . .
H57 H 0.289010 0.775761 0.324438 0.027 Uiso 1 1 calc R U . . .
C67 C 0.1465(3) 0.7360(3) 0.2954(2) 0.0222(10) Uani 1 1 d . . . . .
C47 C 0.1136(3) 0.5651(3) 0.4319(3) 0.0242(11) Uani 1 1 d . . . . .
H47 H 0.104475 0.600955 0.384648 0.029 Uiso 1 1 calc R U . . .
C79 C 0.3614(3) 0.5682(3) 0.5297(3) 0.0261(11) Uani 1 1 d . . . . .
H79 H 0.354808 0.606526 0.556188 0.031 Uiso 1 1 calc R U . . .
C49 C 0.1058(4) 0.4374(3) 0.5116(3) 0.0260(13) Uani 1 1 d . . . . .
C62 C 0.3143(3) 0.8901(3) 0.4472(3) 0.0257(12) Uani 1 1 d . . . . .
H62 H 0.320161 0.918717 0.480553 0.031 Uiso 1 1 calc R U . . .
C70 C -0.0074(3) 0.8734(3) 0.4708(3) 0.0257(12) Uani 1 1 d . . . . .
H70 H -0.030426 0.889134 0.511260 0.031 Uiso 1 1 calc R U . . .
C45 C 0.1943(3) 0.6255(3) 0.6107(3) 0.0221(10) Uani 1 1 d . . . . .
C77 C 0.2506(3) 0.6215(3) 0.3223(3) 0.0207(10) Uani 1 1 d . . . . .
C48 C 0.0950(3) 0.4927(3) 0.4420(3) 0.0266(12) Uani 1 1 d . . . . .
H48 H 0.074911 0.478906 0.402724 0.032 Uiso 1 1 calc R U . . .
C74 C -0.0038(3) 0.8886(3) 0.3458(3) 0.0250(12) Uani 1 1 d . . . . .
H74 H -0.024821 0.915591 0.297773 0.030 Uiso 1 1 calc R U . . .
C54 C 0.2378(3) 0.7175(3) 0.6557(2) 0.0221(10) Uani 1 1 d . . . . .
C75 C 0.1615(3) 0.7122(3) 0.2292(3) 0.0223(10) Uani 1 1 d . . . . .
C55 C 0.2423(3) 0.7387(3) 0.5774(2) 0.0202(10) Uani 1 1 d . . . . .
C71 C -0.0405(4) 0.9194(3) 0.4012(3) 0.0256(12) Uani 1 1 d . . . . .
C59 C 0.3364(3) 0.9193(3) 0.3765(3) 0.0266(12) Uani 1 1 d . . . . .
C80 C 0.4138(3) 0.4938(3) 0.5601(3) 0.0299(13) Uani 1 1 d . . . . .
H80 H 0.442017 0.482046 0.605549 0.036 Uiso 1 1 calc R U . . .
C46 C 0.1493(3) 0.5414(3) 0.5518(3) 0.0233(11) Uani 1 1 d . . . . .
C64 C 0.2476(3) 0.7193(3) 0.7768(3) 0.0300(11) Uani 1 1 d . . . . .
H64 H 0.257740 0.744821 0.811532 0.036 Uiso 1 1 calc R U . . .
C53 C 0.2104(3) 0.6468(3) 0.6774(3) 0.0215(11) Uani 1 1 d . . . . .
C81 C 0.4252(3) 0.4348(3) 0.5232(3) 0.0275(13) Uani 1 1 d . . . . .
C66 C 0.2040(3) 0.6088(3) 0.7493(3) 0.0282(12) Uani 1 1 d . . . . .
H66 H 0.187079 0.559239 0.764314 0.034 Uiso 1 1 calc R U . . .
C76 C 0.2238(4) 0.6407(4) 0.2461(3) 0.0251(12) Uani 1 1 d . . . . .
C78 C 0.3357(3) 0.5386(3) 0.4259(3) 0.0232(11) Uani 1 1 d . . . . .
C58 C 0.3254(3) 0.8725(3) 0.3310(3) 0.0242(11) Uani 1 1 d . . . . .
H58 H 0.339565 0.887862 0.282255 0.029 Uiso 1 1 calc R U . . .
C84 C 0.3883(3) 0.4605(3) 0.4541(3) 0.0293(12) Uani 1 1 d . . . . .
H84 H 0.398790 0.424593 0.425112 0.035 Uiso 1 1 calc R U . . .
C69 C 0.0578(3) 0.8060(3) 0.4800(3) 0.0212(11) Uani 1 1 d . . . . .
H69 H 0.078558 0.777029 0.527801 0.025 Uiso 1 1 calc R U . . .
C88 C 0.1232(3) 0.7474(3) 0.1612(3) 0.0315(12) Uani 1 1 d . . . . .
H88 H 0.080963 0.796808 0.150320 0.038 Uiso 1 1 calc R U . . .
C87 C 0.1485(3) 0.7082(3) 0.1095(3) 0.0353(13) Uani 1 1 d . . . . .
H87 H 0.123796 0.731044 0.062120 0.042 Uiso 1 1 calc R U . . .
C63 C 0.2572(3) 0.7553(3) 0.7046(3) 0.0260(11) Uani 1 1 d . . . . .
H63 H 0.276320 0.803706 0.689377 0.031 Uiso 1 1 calc R U . . .
C65 C 0.2232(4) 0.6464(4) 0.7987(3) 0.0320(13) Uani 1 1 d . . . . .
H65 H 0.219740 0.621716 0.848423 0.038 Uiso 1 1 calc R U . . .
C52 C 0.1305(3) 0.4667(3) 0.5666(3) 0.0262(11) Uani 1 1 d . . . . .
H52 H 0.134242 0.434127 0.615002 0.031 Uiso 1 1 calc R U . . .
C86 C 0.2095(4) 0.6358(4) 0.1262(3) 0.0338(14) Uani 1 1 d . . . . .
H86 H 0.225216 0.609827 0.089841 0.041 Uiso 1 1 calc R U . . .
C72 C -0.1430(4) 1.0134(3) 0.4482(3) 0.0350(13) Uani 1 1 d . . . . .
H72A H -0.183102 1.065961 0.429173 0.052 Uiso 1 1 calc R U . . .
H72B H -0.099441 1.018586 0.479661 0.052 Uiso 1 1 calc R U . . .
H72C H -0.173426 0.974050 0.475477 0.052 Uiso 1 1 calc R U . . .
C85 C 0.2483(3) 0.6002(3) 0.1937(3) 0.0304(12) Uani 1 1 d . . . . .
H85 H 0.289818 0.550338 0.204436 0.036 Uiso 1 1 calc R U . . .
C60 C 0.3965(4) 1.0102(4) 0.2821(3) 0.0467(16) Uani 1 1 d . . . . .
H60A H 0.448272 0.970351 0.278004 0.070 Uiso 1 1 calc R U . . .
H60B H 0.409115 1.063262 0.273205 0.070 Uiso 1 1 calc R U . . .
H60C H 0.352910 1.012953 0.246637 0.070 Uiso 1 1 calc R U . . .
C82 C 0.4850(4) 0.3000(3) 0.5125(4) 0.0524(18) Uani 1 1 d . . . . .
H82A H 0.429921 0.293839 0.498257 0.079 Uiso 1 1 calc R U . . .
H82B H 0.518341 0.247950 0.542438 0.079 Uiso 1 1 calc R U . . .
H82C H 0.515713 0.318634 0.469641 0.079 Uiso 1 1 calc R U . . .
C50 C 0.0648(3) 0.3353(3) 0.4676(3) 0.0354(13) Uani 1 1 d . . . . .
H50A H 0.003769 0.357908 0.456407 0.053 Uiso 1 1 calc R U . . .
H50B H 0.076447 0.276209 0.483386 0.053 Uiso 1 1 calc R U . . .
H50C H 0.096097 0.352498 0.424727 0.053 Uiso 1 1 calc R U . . .
C51 C 0.0975(4) 0.3110(3) 0.5988(3) 0.0467(16) Uani 1 1 d . . . . .
H51A H 0.155527 0.298836 0.619218 0.070 Uiso 1 1 calc R U . . .
H51B H 0.082918 0.260579 0.598538 0.070 Uiso 1 1 calc R U . . .
H51C H 0.057811 0.338129 0.627840 0.070 Uiso 1 1 calc R U . . .
C83 C 0.5136(4) 0.3341(4) 0.6239(3) 0.0444(17) Uani 1 1 d . . . . .
H83A H 0.565470 0.353829 0.621051 0.067 Uiso 1 1 calc R U . . .
H83B H 0.528274 0.275005 0.642297 0.067 Uiso 1 1 calc R U . . .
H83C H 0.475205 0.356951 0.656312 0.067 Uiso 1 1 calc R U . . .
C61 C 0.3803(5) 1.0301(4) 0.4043(4) 0.0509(17) Uani 1 1 d . . . . .
H61A H 0.328489 1.042943 0.429801 0.076 Uiso 1 1 calc R U . . .
H61B H 0.395321 1.080270 0.377680 0.076 Uiso 1 1 calc R U . . .
H61C H 0.426790 0.996568 0.438939 0.076 Uiso 1 1 calc R U . . .
C73 C -0.1387(5) 1.0300(4) 0.3162(4) 0.064(2) Uani 1 1 d . . . . .
H73A H -0.093234 1.044832 0.285240 0.096 Uiso 1 1 calc R U . . .
H73B H -0.181264 1.078924 0.317160 0.096 Uiso 1 1 calc R U . . .
H73C H -0.165417 0.995260 0.297507 0.096 Uiso 1 1 calc R U . . .
P1 P 0.8197(14) 0.1502(9) 0.0873(8) 0.0491(8) Uani 0.162(8) 1 d D . P A 1
F1 F 0.808(3) 0.2458(12) 0.064(2) 0.0447(16) Uani 0.162(8) 1 d D . P A 1
F2 F 0.772(2) 0.155(2) 0.0163(13) 0.0594(16) Uani 0.162(8) 1 d D . P A 1
F3 F 0.9086(16) 0.1423(18) 0.0474(15) 0.0556(14) Uani 0.162(8) 1 d D . P A 1
F4 F 0.872(2) 0.1415(19) 0.1590(12) 0.0687(17) Uani 0.162(8) 1 d D . P A 1
F5 F 0.736(2) 0.161(2) 0.1294(18) 0.075(2) Uani 0.162(8) 1 d D . P A 1
F6 F 0.828(3) 0.0552(11) 0.1118(16) 0.090(2) Uani 0.162(8) 1 d D . P A 1
P2 P 0.2935(2) 0.1427(2) 0.5963(2) 0.0451(7) Uani 0.588(3) 1 d D . P B 1
F7 F 0.2972(9) 0.2346(5) 0.5632(10) 0.044(3) Uani 0.588(3) 1 d D . P B 1
F8 F 0.3842(5) 0.1210(11) 0.6352(8) 0.058(2) Uani 0.588(3) 1 d D . P B 1
F9 F 0.2503(5) 0.1656(4) 0.6648(3) 0.0507(15) Uani 0.588(3) 1 d D . P B 1
F10 F 0.2007(4) 0.1646(4) 0.5562(4) 0.0587(16) Uani 0.588(3) 1 d D . P B 1
F11 F 0.3337(6) 0.1201(5) 0.5282(4) 0.072(2) Uani 0.588(3) 1 d D . P B 1
F12 F 0.2857(5) 0.0517(4) 0.6308(4) 0.0672(17) Uani 0.588(3) 1 d D . P B 1
Cl1 Cl 0.5007(2) 0.2297(2) 0.30358(14) 0.1284(11) Uani 1 1 d D U . . .
Cl2 Cl 0.5935(2) 0.08652(18) 0.37860(18) 0.0477(8) Uani 0.5 1 d D U P C 2
Cl3 Cl 0.4878(2) 0.1507(2) 0.4502(2) 0.0621(9) Uani 0.5 1 d D U P D 1
C89 C 0.5590(13) 0.1565(12) 0.3825(8) 0.071(3) Uani 0.5 1 d D U P D 1
H89A H 0.579681 0.103167 0.373636 0.085 Uiso 0.5 1 calc R U P D 1
H89B H 0.608361 0.174316 0.395616 0.085 Uiso 0.5 1 calc R U P D 1
Cl4 Cl 0.10433(12) 0.10297(9) 0.83269(9) 0.0541(4) Uani 1 1 d . . . . .
Cl5 Cl 0.1529(6) 0.2463(5) 0.8124(5) 0.0593(10) Uani 0.330(7) 1 d . U P E 1
C90 C 0.1019(4) 0.2001(4) 0.7772(3) 0.0508(16) Uani 1 1 d . . . . .
H90A H 0.126530 0.195997 0.731084 0.061 Uiso 0.330(7) 1 calc R U P E 1
H90B H 0.042154 0.231422 0.766999 0.061 Uiso 0.330(7) 1 calc R U P E 1
H90C H 0.046852 0.222788 0.749360 0.061 Uiso 0.670(7) 1 calc R U P E 2
H90D H 0.147722 0.197250 0.742999 0.061 Uiso 0.670(7) 1 calc R U P E 2
Cl6 Cl 0.11312(13) 0.05626(9) 0.34570(9) 0.0537(5) Uani 1 1 d . . . . .
Cl7 Cl -0.01683(13) 0.20618(13) 0.32677(10) 0.0762(6) Uani 1 1 d . . . . .
C91 C 0.0572(4) 0.1480(4) 0.2840(3) 0.0473(15) Uani 1 1 d . . . . .
H91A H 0.098239 0.179353 0.260671 0.057 Uiso 1 1 calc R U . . .
H91B H 0.027429 0.135497 0.246144 0.057 Uiso 1 1 calc R U . . .
Cl8 Cl 0.3751(2) 0.9402(2) 0.11849(16) 0.0634(9) Uani 0.866(4) 1 d D . P F 1
Cl9 Cl 0.3474(2) 0.77868(17) 0.17485(15) 0.1036(12) Uani 0.866(4) 1 d D . P F 1
C92 C 0.3669(7) 0.8506(5) 0.1005(5) 0.080(3) Uani 0.866(4) 1 d D U P F 1
H92A H 0.320461 0.863703 0.063622 0.096 Uiso 0.866(4) 1 calc R U P F 1
H92B H 0.420413 0.827860 0.080469 0.096 Uiso 0.866(4) 1 calc R U P F 1
Cl10 Cl -0.04263(15) 0.43560(15) 0.75234(10) 0.0822(7) Uani 1 1 d . . . . .
Cl11 Cl -0.03248(17) 0.59704(13) 0.74395(11) 0.0825(6) Uani 1 1 d . . . . .
C93 C 0.0247(4) 0.5002(4) 0.7493(4) 0.0522(17) Uani 1 1 d . . . . .
H93A H 0.063194 0.479234 0.792889 0.063 Uiso 1 1 calc R U . . .
H93B H 0.060037 0.501348 0.707127 0.063 Uiso 1 1 calc R U . . .
Cl12 Cl 0.56414(13) 0.41920(16) 0.29008(13) 0.0960(9) Uani 1 1 d . . . . .
Cl13 Cl 0.49799(19) 0.58683(16) 0.20902(12) 0.0949(8) Uani 1 1 d . . . . .
C94 C 0.4739(4) 0.4942(4) 0.2521(4) 0.0511(17) Uani 1 1 d . . . . .
H94A H 0.433971 0.501507 0.290156 0.061 Uiso 1 1 calc R U . . .
H94B H 0.445264 0.476715 0.216962 0.061 Uiso 1 1 calc R U . . .
F8A F 0.4128(9) 0.1188(16) 0.6346(12) 0.058(2) Uani 0.412(3) 1 d D . P B 2
P2A P 0.3323(4) 0.1270(3) 0.5837(3) 0.0451(7) Uani 0.412(3) 1 d D . P B 2
F7A F 0.3193(15) 0.2225(8) 0.5620(15) 0.044(3) Uani 0.412(3) 1 d D . P B 2
F9A F 0.2720(7) 0.1294(7) 0.6507(5) 0.0507(15) Uani 0.412(3) 1 d D . P B 2
F10A F 0.2491(7) 0.1367(6) 0.5340(5) 0.0587(16) Uani 0.412(3) 1 d D . P B 2
F11A F 0.3913(8) 0.1251(7) 0.5185(6) 0.072(2) Uani 0.412(3) 1 d D . P B 2
F12A F 0.3454(7) 0.0316(5) 0.6062(6) 0.0672(17) Uani 0.412(3) 1 d D . P B 2
F6A F 0.8963(6) 0.0576(3) 0.1085(3) 0.090(2) Uani 0.838(8) 1 d D U P A 2
P1A P 0.8593(3) 0.15185(15) 0.09146(13) 0.0491(8) Uani 0.838(8) 1 d D U P A 2
F1A F 0.8214(5) 0.2472(3) 0.0733(4) 0.0447(16) Uani 0.838(8) 1 d D U P A 2
F2A F 0.8066(4) 0.1517(4) 0.0231(3) 0.0594(16) Uani 0.838(8) 1 d D U P A 2
F3A F 0.9375(3) 0.1667(3) 0.0422(3) 0.0556(14) Uani 0.838(8) 1 d D U P A 2
F4A F 0.9105(5) 0.1534(3) 0.1600(3) 0.0687(17) Uani 0.838(8) 1 d D U P A 2
F5A F 0.7818(5) 0.1365(4) 0.1410(3) 0.075(2) Uani 0.838(8) 1 d D U P A 2
C89A C 0.5433(14) 0.1784(10) 0.3906(9) 0.071(3) Uani 0.5 1 d D U P C 2
H89C H 0.583902 0.204911 0.406076 0.085 Uiso 0.5 1 calc R U P C 2
H89D H 0.498321 0.173239 0.425621 0.085 Uiso 0.5 1 calc R U P C 2
Cl8A Cl 0.398(2) 0.9326(16) 0.1383(15) 0.0634(9) Uani 0.134(4) 1 d D . P F 2
C92A C 0.408(2) 0.829(2) 0.147(3) 0.080(3) Uani 0.134(4) 1 d D . P F 2
H92C H 0.414512 0.796569 0.197962 0.096 Uiso 0.134(4) 1 calc R U P F 2
H92D H 0.457165 0.807227 0.121321 0.096 Uiso 0.134(4) 1 calc R U P F 2
Cl9A Cl 0.3105(15) 0.8283(11) 0.1066(10) 0.1036(12) Uani 0.134(4) 1 d D . P F 2
Cl5A Cl 0.1161(3) 0.2654(2) 0.8312(2) 0.0593(10) Uani 0.670(7) 1 d . . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N3 2.098(4) . ?
Cr1 N10 2.088(4) . ?
Cr1 N13 2.094(4) . ?
Cr1 N1 1.986(4) . ?
Cr1 N6 2.093(4) . ?
Cr1 N8 1.985(4) . ?
N3 C3 1.361(7) . ?
N3 C2 1.371(7) . ?
N10 C25 1.368(7) . ?
N10 C24 1.368(7) . ?
N13 C35 1.353(6) . ?
N13 C34 1.380(6) . ?
N1 C1 1.387(6) . ?
N1 C11 1.398(6) . ?
N6 C12 1.371(7) . ?
N6 C13 1.367(6) . ?
N5 C11 1.284(6) . ?
N5 C12 1.393(6) . ?
N8 C23 1.387(6) . ?
N8 C33 1.389(6) . ?
N9 C23 1.289(6) . ?
N9 C24 1.382(7) . ?
N2 C1 1.291(6) . ?
N2 C2 1.377(7) . ?
N12 C34 1.389(6) . ?
N12 C33 1.284(6) . ?
N7 C15 1.354(7) . ?
N7 C16 1.459(7) . ?
N7 C17 1.462(8) . ?
N14 C37 1.338(7) . ?
N14 C38 1.459(7) . ?
N14 C39 1.454(7) . ?
N4 C5 1.344(7) . ?
N4 C6 1.454(8) . ?
N4 C7 1.455(8) . ?
N11 C27 1.335(7) . ?
N11 C28 1.450(8) . ?
N11 C29 1.465(7) . ?
C1 C9 1.473(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(7) . ?
C11 C10 1.494(7) . ?
C12 C18 1.394(7) . ?
C23 C31 1.462(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.360(7) . ?
C37 C40 1.401(8) . ?
C37 C36 1.414(8) . ?
C9 C10 1.380(7) . ?
C9 C22 1.387(7) . ?
C27 C26 1.429(7) . ?
C27 C30 1.396(8) . ?
C24 C30 1.372(8) . ?
C15 C18 1.399(8) . ?
C15 C14 1.414(8) . ?
C40 H40 0.9500 . ?
C40 C34 1.378(7) . ?
C5 C8 1.409(8) . ?
C5 C4 1.399(8) . ?
C10 C19 1.391(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.351(7) . ?
C18 H18 0.9500 . ?
C26 H26 0.9500 . ?
C8 H8 0.9500 . ?
C8 C2 1.401(7) . ?
C4 H4 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.384(7) . ?
C31 C44 1.398(7) . ?
C31 C32 1.382(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(8) . ?
C33 C32 1.473(8) . ?
C30 H30 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.382(7) . ?
C43 C42 1.383(9) . ?
C44 H44 0.9500 . ?
C14 H14 0.9500 . ?
C32 C41 1.393(8) . ?
C36 H36 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.391(9) . ?
C21 H21 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.378(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C41 H41 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Cr2 N15 1.986(4) . ?
Cr2 N24 2.094(4) . ?
Cr2 N20 2.097(4) . ?
Cr2 N27 2.096(5) . ?
Cr2 N17 2.096(4) . ?
Cr2 N22 1.987(4) . ?
N15 C45 1.388(6) . ?
N15 C55 1.377(6) . ?
N24 C68 1.359(7) . ?
N24 C69 1.364(7) . ?
N20 C56 1.361(7) . ?
N20 C57 1.355(7) . ?
N27 C79 1.350(7) . ?
N27 C78 1.367(7) . ?
N17 C47 1.368(7) . ?
N17 C46 1.370(6) . ?
N22 C67 1.393(6) . ?
N22 C77 1.383(6) . ?
N19 C56 1.389(7) . ?
N19 C55 1.294(6) . ?
N16 C45 1.290(6) . ?
N16 C46 1.386(6) . ?
N26 C77 1.291(6) . ?
N26 C78 1.387(6) . ?
N23 C68 1.393(6) . ?
N23 C67 1.284(6) . ?
N28 C81 1.355(7) . ?
N28 C82 1.443(8) . ?
N28 C83 1.458(8) . ?
N18 C49 1.328(7) . ?
N18 C50 1.461(7) . ?
N18 C51 1.473(7) . ?
N21 C59 1.338(7) . ?
N21 C60 1.463(7) . ?
N21 C61 1.464(8) . ?
N25 C71 1.333(7) . ?
N25 C72 1.452(7) . ?
N25 C73 1.467(8) . ?
C56 C62 1.387(7) . ?
C68 C74 1.383(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.358(7) . ?
C67 C75 1.465(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.351(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.368(7) . ?
C49 C48 1.418(8) . ?
C49 C52 1.417(8) . ?
C62 H62 0.9500 . ?
C62 C59 1.398(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.408(8) . ?
C70 C69 1.369(7) . ?
C45 C53 1.494(7) . ?
C77 C76 1.475(7) . ?
C48 H48 0.9500 . ?
C74 H74 0.9500 . ?
C74 C71 1.404(8) . ?
C54 C55 1.468(6) . ?
C54 C53 1.383(7) . ?
C54 C63 1.387(7) . ?
C75 C76 1.384(7) . ?
C75 C88 1.383(7) . ?
C59 C58 1.413(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.406(8) . ?
C46 C52 1.382(7) . ?
C64 H64 0.9500 . ?
C64 C63 1.393(7) . ?
C64 C65 1.394(8) . ?
C53 C66 1.387(7) . ?
C81 C84 1.390(9) . ?
C66 H66 0.9500 . ?
C66 C65 1.392(8) . ?
C76 C85 1.406(7) . ?
C78 C84 1.409(7) . ?
C58 H58 0.9500 . ?
C84 H84 0.9500 . ?
C69 H69 0.9500 . ?
C88 H88 0.9500 . ?
C88 C87 1.382(7) . ?
C87 H87 0.9500 . ?
C87 C86 1.384(9) . ?
C63 H63 0.9500 . ?
C65 H65 0.9500 . ?
C52 H52 0.9500 . ?
C86 H86 0.9500 . ?
C86 C85 1.376(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C85 H85 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
P1 F1 1.595(18) . ?
P1 F2 1.571(19) . ?
P1 F3 1.619(18) . ?
P1 F4 1.599(19) . ?
P1 F5 1.573(19) . ?
P1 F6 1.593(17) . ?
P2 F7 1.595(9) . ?
P2 F8 1.580(8) . ?
P2 F9 1.602(7) . ?
P2 F10 1.620(7) . ?
P2 F11 1.577(8) . ?
P2 F12 1.601(7) . ?
Cl1 C89 1.816(16) . ?
Cl1 C89A 1.748(16) . ?
Cl2 F12A 2.039(9) 2_656 ?
Cl2 C89A 1.723(16) . ?
Cl3 C89 1.732(17) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
Cl4 C90 1.751(6) . ?
Cl5 C90 1.577(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 H90C 0.9900 . ?
C90 H90D 0.9900 . ?
C90 Cl5A 1.824(8) . ?
Cl6 C91 1.779(6) . ?
Cl7 C91 1.752(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
Cl8 C92 1.757(9) . ?
Cl9 C92 1.720(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
Cl10 C93 1.751(6) . ?
Cl11 C93 1.728(7) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
Cl12 C94 1.741(7) . ?
Cl13 C94 1.755(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
F8A P2A 1.608(13) . ?
P2A F7A 1.593(13) . ?
P2A F9A 1.619(10) . ?
P2A F10A 1.623(10) . ?
P2A F11A 1.578(11) . ?
P2A F12A 1.590(10) . ?
F6A P1A 1.581(5) . ?
P1A F1A 1.598(5) . ?
P1A F2A 1.595(6) . ?
P1A F3A 1.602(5) . ?
P1A F4A 1.595(6) . ?
P1A F5A 1.596(6) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
Cl8A C92A 1.77(2) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C92A Cl9A 1.78(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Cr1 N3 87.06(13) . . ?
N10 Cr1 N13 175.04(16) . . ?
N10 Cr1 N6 94.33(16) . . ?
N13 Cr1 N3 94.54(16) . . ?
N1 Cr1 N3 87.77(18) . . ?
N1 Cr1 N10 92.67(18) . . ?
N1 Cr1 N13 92.09(17) . . ?
N1 Cr1 N6 87.29(17) . . ?
N1 Cr1 N8 179.29(17) . . ?
N6 Cr1 N3 174.93(17) . . ?
N6 Cr1 N13 84.48(13) . . ?
N8 Cr1 N3 92.36(18) . . ?
N8 Cr1 N10 88.04(18) . . ?
N8 Cr1 N13 87.20(18) . . ?
N8 Cr1 N6 92.56(18) . . ?
C3 N3 Cr1 120.1(4) . . ?
C3 N3 C2 114.8(5) . . ?
C2 N3 Cr1 124.6(4) . . ?
C25 N10 Cr1 119.0(3) . . ?
C25 N10 C24 114.7(4) . . ?
C24 N10 Cr1 125.9(4) . . ?
C35 N13 Cr1 118.2(3) . . ?
C35 N13 C34 115.3(4) . . ?
C34 N13 Cr1 124.4(3) . . ?
C1 N1 Cr1 125.7(3) . . ?
C1 N1 C11 108.6(4) . . ?
C11 N1 Cr1 125.7(3) . . ?
C12 N6 Cr1 125.1(3) . . ?
C13 N6 Cr1 117.8(4) . . ?
C13 N6 C12 114.9(4) . . ?
C11 N5 C12 124.4(4) . . ?
C23 N8 Cr1 125.0(4) . . ?
C23 N8 C33 108.1(4) . . ?
C33 N8 Cr1 126.8(3) . . ?
C23 N9 C24 125.3(4) . . ?
C1 N2 C2 124.5(4) . . ?
C33 N12 C34 125.1(4) . . ?
C15 N7 C16 120.7(5) . . ?
C15 N7 C17 120.5(5) . . ?
C16 N7 C17 118.6(5) . . ?
C37 N14 C38 122.2(5) . . ?
C37 N14 C39 121.2(5) . . ?
C39 N14 C38 116.6(5) . . ?
C5 N4 C6 120.2(5) . . ?
C5 N4 C7 120.6(5) . . ?
C6 N4 C7 118.0(5) . . ?
C27 N11 C28 120.5(5) . . ?
C27 N11 C29 120.8(5) . . ?
C28 N11 C29 117.7(5) . . ?
N1 C1 C9 108.7(4) . . ?
N2 C1 N1 129.8(4) . . ?
N2 C1 C9 121.6(4) . . ?
N10 C25 H25 117.0 . . ?
C26 C25 N10 125.9(5) . . ?
C26 C25 H25 117.0 . . ?
N1 C11 C10 108.0(4) . . ?
N5 C11 N1 129.9(5) . . ?
N5 C11 C10 122.0(5) . . ?
N6 C12 N5 123.4(4) . . ?
N6 C12 C18 122.0(5) . . ?
N5 C12 C18 114.5(5) . . ?
N8 C23 C31 108.9(4) . . ?
N9 C23 N8 130.0(5) . . ?
N9 C23 C31 121.0(4) . . ?
N3 C3 H3 117.0 . . ?
N3 C3 C4 126.0(5) . . ?
C4 C3 H3 117.0 . . ?
N13 C35 H35 117.3 . . ?
N13 C35 C36 125.4(5) . . ?
C36 C35 H35 117.3 . . ?
N14 C37 C40 122.8(5) . . ?
N14 C37 C36 122.2(5) . . ?
C40 C37 C36 115.0(5) . . ?
C10 C9 C1 107.8(4) . . ?
C10 C9 C22 122.3(5) . . ?
C22 C9 C1 129.9(4) . . ?
N11 C27 C26 122.3(5) . . ?
N11 C27 C30 123.1(5) . . ?
C30 C27 C26 114.5(5) . . ?
N10 C24 N9 123.5(5) . . ?
N10 C24 C30 122.4(5) . . ?
C30 C24 N9 114.0(5) . . ?
N7 C15 C18 122.4(6) . . ?
N7 C15 C14 122.8(6) . . ?
C18 C15 C14 114.8(5) . . ?
C37 C40 H40 118.8 . . ?
C34 C40 C37 122.3(5) . . ?
C34 C40 H40 118.8 . . ?
N4 C5 C8 122.8(5) . . ?
N4 C5 C4 122.6(5) . . ?
C4 C5 C8 114.6(5) . . ?
C9 C10 C11 106.6(5) . . ?
C9 C10 C19 121.2(5) . . ?
C19 C10 C11 132.2(5) . . ?
N6 C13 H13 117.2 . . ?
C14 C13 N6 125.5(5) . . ?
C14 C13 H13 117.2 . . ?
C12 C18 C15 122.0(5) . . ?
C12 C18 H18 119.0 . . ?
C15 C18 H18 119.0 . . ?
C25 C26 C27 119.3(5) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C5 C8 H8 118.8 . . ?
C2 C8 C5 122.3(5) . . ?
C2 C8 H8 118.8 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C9 C22 H22 121.6 . . ?
C21 C22 C9 116.8(5) . . ?
C21 C22 H22 121.6 . . ?
N3 C2 N2 125.2(5) . . ?
N3 C2 C8 121.7(5) . . ?
N2 C2 C8 113.0(5) . . ?
N13 C34 N12 123.7(4) . . ?
C40 C34 N13 121.4(5) . . ?
C40 C34 N12 114.9(4) . . ?
C44 C31 C23 130.8(5) . . ?
C32 C31 C23 107.5(4) . . ?
C32 C31 C44 121.8(5) . . ?
C10 C19 H19 121.6 . . ?
C10 C19 C20 116.7(5) . . ?
C20 C19 H19 121.6 . . ?
N8 C33 C32 108.7(4) . . ?
N12 C33 N8 128.8(5) . . ?
N12 C33 C32 122.5(5) . . ?
C27 C30 H30 118.4 . . ?
C24 C30 C27 123.1(5) . . ?
C24 C30 H30 118.4 . . ?
C44 C43 H43 119.7 . . ?
C44 C43 C42 120.5(5) . . ?
C42 C43 H43 119.7 . . ?
C31 C44 H44 121.3 . . ?
C43 C44 C31 117.5(5) . . ?
C43 C44 H44 121.3 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.3(5) . . ?
C13 C14 H14 119.9 . . ?
C31 C32 C33 106.8(5) . . ?
C31 C32 C41 120.3(5) . . ?
C41 C32 C33 133.0(5) . . ?
C35 C36 C37 119.6(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 121.3(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
N14 C38 H38A 109.5 . . ?
N14 C38 H38B 109.5 . . ?
N14 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C42 H42 118.9 . . ?
C41 C42 C43 122.2(6) . . ?
C41 C42 H42 118.9 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 C41 H41 121.2 . . ?
C42 C41 C32 117.7(6) . . ?
C42 C41 H41 121.2 . . ?
N11 C28 H28A 109.5 . . ?
N11 C28 H28B 109.5 . . ?
N11 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N14 C39 H39A 109.5 . . ?
N14 C39 H39B 109.5 . . ?
N14 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N11 C29 H29A 109.5 . . ?
N11 C29 H29B 109.5 . . ?
N11 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N15 Cr2 N24 93.30(17) . . ?
N15 Cr2 N20 88.94(18) . . ?
N15 Cr2 N27 91.59(18) . . ?
N15 Cr2 N17 87.11(17) . . ?
N15 Cr2 N22 177.67(14) . . ?
N24 Cr2 N20 86.15(13) . . ?
N24 Cr2 N27 175.08(17) . . ?
N24 Cr2 N17 94.55(16) . . ?
N27 Cr2 N20 94.45(16) . . ?
N17 Cr2 N20 176.02(17) . . ?
N17 Cr2 N27 85.19(13) . . ?
N22 Cr2 N24 88.65(18) . . ?
N22 Cr2 N20 92.45(18) . . ?
N22 Cr2 N27 86.45(18) . . ?
N22 Cr2 N17 91.48(18) . . ?
C45 N15 Cr2 126.0(3) . . ?
C55 N15 Cr2 125.0(3) . . ?
C55 N15 C45 108.9(4) . . ?
C68 N24 Cr2 125.5(3) . . ?
C68 N24 C69 114.8(4) . . ?
C69 N24 Cr2 119.0(4) . . ?
C56 N20 Cr2 124.4(3) . . ?
C57 N20 Cr2 119.7(4) . . ?
C57 N20 C56 115.4(4) . . ?
C79 N27 Cr2 117.7(3) . . ?
C79 N27 C78 115.2(4) . . ?
C78 N27 Cr2 123.9(4) . . ?
C47 N17 Cr2 118.2(3) . . ?
C47 N17 C46 115.2(4) . . ?
C46 N17 Cr2 124.6(3) . . ?
C67 N22 Cr2 124.6(3) . . ?
C77 N22 Cr2 126.5(4) . . ?
C77 N22 C67 108.6(4) . . ?
C55 N19 C56 124.4(4) . . ?
C45 N16 C46 124.1(4) . . ?
C77 N26 C78 124.3(4) . . ?
C67 N23 C68 125.5(4) . . ?
C81 N28 C82 120.4(6) . . ?
C81 N28 C83 121.4(6) . . ?
C82 N28 C83 118.1(5) . . ?
C49 N18 C50 121.6(5) . . ?
C49 N18 C51 120.7(5) . . ?
C50 N18 C51 117.6(5) . . ?
C59 N21 C60 120.8(5) . . ?
C59 N21 C61 121.0(5) . . ?
C61 N21 C60 117.5(5) . . ?
C71 N25 C72 121.0(5) . . ?
C71 N25 C73 120.7(5) . . ?
C72 N25 C73 118.0(5) . . ?
N20 C56 N19 125.4(5) . . ?
N20 C56 C62 122.0(5) . . ?
C62 C56 N19 112.6(5) . . ?
N24 C68 N23 123.8(4) . . ?
N24 C68 C74 123.1(5) . . ?
C74 C68 N23 113.0(5) . . ?
N20 C57 H57 117.3 . . ?
N20 C57 C58 125.4(5) . . ?
C58 C57 H57 117.3 . . ?
N22 C67 C75 108.7(4) . . ?
N23 C67 N22 130.2(4) . . ?
N23 C67 C75 121.0(4) . . ?
N17 C47 H47 117.0 . . ?
C48 C47 N17 126.0(5) . . ?
C48 C47 H47 117.0 . . ?
N27 C79 H79 117.0 . . ?
N27 C79 C80 126.1(5) . . ?
C80 C79 H79 117.0 . . ?
N18 C49 C48 122.6(6) . . ?
N18 C49 C52 122.2(5) . . ?
C52 C49 C48 115.2(5) . . ?
C56 C62 H62 118.8 . . ?
C56 C62 C59 122.4(5) . . ?
C59 C62 H62 118.8 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.1(5) . . ?
N15 C45 C53 108.0(4) . . ?
N16 C45 N15 129.9(5) . . ?
N16 C45 C53 122.1(4) . . ?
N22 C77 C76 108.1(4) . . ?
N26 C77 N22 129.0(5) . . ?
N26 C77 C76 122.9(4) . . ?
C47 C48 C49 119.5(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C68 C74 H74 119.1 . . ?
C68 C74 C71 121.8(5) . . ?
C71 C74 H74 119.1 . . ?
C53 C54 C55 107.5(4) . . ?
C53 C54 C63 121.8(4) . . ?
C63 C54 C55 130.7(4) . . ?
C76 C75 C67 106.8(4) . . ?
C76 C75 C88 122.2(5) . . ?
C88 C75 C67 131.0(4) . . ?
N15 C55 C54 109.0(4) . . ?
N19 C55 N15 130.5(4) . . ?
N19 C55 C54 120.5(4) . . ?
N25 C71 C70 122.5(5) . . ?
N25 C71 C74 122.6(5) . . ?
C74 C71 C70 114.9(5) . . ?
N21 C59 C62 122.4(5) . . ?
N21 C59 C58 123.1(5) . . ?
C62 C59 C58 114.5(5) . . ?
C79 C80 H80 120.4 . . ?
C79 C80 C81 119.1(5) . . ?
C81 C80 H80 120.4 . . ?
N17 C46 N16 123.9(4) . . ?
N17 C46 C52 122.1(5) . . ?
C52 C46 N16 113.9(4) . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.8(5) . . ?
C65 C64 H64 119.6 . . ?
C54 C53 C45 106.5(4) . . ?
C54 C53 C66 121.3(5) . . ?
C66 C53 C45 132.1(5) . . ?
N28 C81 C80 121.7(6) . . ?
N28 C81 C84 122.4(6) . . ?
C84 C81 C80 115.8(5) . . ?
C53 C66 H66 121.4 . . ?
C53 C66 C65 117.2(5) . . ?
C65 C66 H66 121.4 . . ?
C75 C76 C77 107.6(5) . . ?
C75 C76 C85 120.0(5) . . ?
C85 C76 C77 132.4(5) . . ?
N27 C78 N26 123.4(4) . . ?
N27 C78 C84 121.5(5) . . ?
N26 C78 C84 115.1(4) . . ?
C57 C58 C59 120.2(5) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C81 C84 C78 121.6(5) . . ?
C81 C84 H84 119.2 . . ?
C78 C84 H84 119.2 . . ?
N24 C69 C70 125.3(5) . . ?
N24 C69 H69 117.4 . . ?
C70 C69 H69 117.4 . . ?
C75 C88 H88 121.2 . . ?
C87 C88 C75 117.6(5) . . ?
C87 C88 H88 121.2 . . ?
C88 C87 H87 119.7 . . ?
C88 C87 C86 120.6(5) . . ?
C86 C87 H87 119.7 . . ?
C54 C63 C64 117.2(4) . . ?
C54 C63 H63 121.4 . . ?
C64 C63 H63 121.4 . . ?
C64 C65 H65 119.3 . . ?
C66 C65 C64 121.5(5) . . ?
C66 C65 H65 119.3 . . ?
C49 C52 H52 119.1 . . ?
C46 C52 C49 121.7(5) . . ?
C46 C52 H52 119.1 . . ?
C87 C86 H86 118.8 . . ?
C85 C86 C87 122.4(5) . . ?
C85 C86 H86 118.8 . . ?
N25 C72 H72A 109.5 . . ?
N25 C72 H72B 109.5 . . ?
N25 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C76 C85 H85 121.4 . . ?
C86 C85 C76 117.2(5) . . ?
C86 C85 H85 121.4 . . ?
N21 C60 H60A 109.5 . . ?
N21 C60 H60B 109.5 . . ?
N21 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N28 C82 H82A 109.5 . . ?
N28 C82 H82B 109.5 . . ?
N28 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N18 C50 H50A 109.5 . . ?
N18 C50 H50B 109.5 . . ?
N18 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N18 C51 H51A 109.5 . . ?
N18 C51 H51B 109.5 . . ?
N18 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N28 C83 H83A 109.5 . . ?
N28 C83 H83B 109.5 . . ?
N28 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N21 C61 H61A 109.5 . . ?
N21 C61 H61B 109.5 . . ?
N21 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N25 C73 H73A 109.5 . . ?
N25 C73 H73B 109.5 . . ?
N25 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
F1 P1 F3 88.7(17) . . ?
F1 P1 F4 91.1(18) . . ?
F2 P1 F1 91.1(18) . . ?
F2 P1 F3 90.0(15) . . ?
F2 P1 F4 177.1(19) . . ?
F2 P1 F5 93.6(17) . . ?
F2 P1 F6 88.5(16) . . ?
F4 P1 F3 88.1(16) . . ?
F5 P1 F1 88.9(18) . . ?
F5 P1 F3 175.7(17) . . ?
F5 P1 F4 88.4(16) . . ?
F5 P1 F6 89.0(16) . . ?
F6 P1 F1 178(2) . . ?
F6 P1 F3 93.4(16) . . ?
F6 P1 F4 89.4(16) . . ?
F7 P2 F9 88.8(7) . . ?
F7 P2 F10 88.6(7) . . ?
F7 P2 F12 177.5(6) . . ?
F8 P2 F7 91.5(8) . . ?
F8 P2 F9 90.2(6) . . ?
F8 P2 F10 179.7(7) . . ?
F8 P2 F12 90.1(7) . . ?
F9 P2 F10 90.2(4) . . ?
F9 P2 F12 89.2(4) . . ?
F11 P2 F7 91.4(7) . . ?
F11 P2 F8 91.3(6) . . ?
F11 P2 F9 178.5(5) . . ?
F11 P2 F10 88.4(4) . . ?
F11 P2 F12 90.4(5) . . ?
F12 P2 F10 89.8(4) . . ?
C89A Cl2 F12A 164.6(7) . 2_656 ?
Cl1 C89 H89A 110.6 . . ?
Cl1 C89 H89B 110.6 . . ?
Cl3 C89 Cl1 105.9(9) . . ?
Cl3 C89 H89A 110.6 . . ?
Cl3 C89 H89B 110.6 . . ?
H89A C89 H89B 108.7 . . ?
Cl4 C90 H90A 109.2 . . ?
Cl4 C90 H90B 109.2 . . ?
Cl4 C90 H90C 109.6 . . ?
Cl4 C90 H90D 109.6 . . ?
Cl4 C90 Cl5A 110.1(3) . . ?
Cl5 C90 Cl4 112.2(5) . . ?
Cl5 C90 H90A 109.2 . . ?
Cl5 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
H90C C90 H90D 108.2 . . ?
Cl5A C90 H90C 109.6 . . ?
Cl5A C90 H90D 109.6 . . ?
Cl6 C91 H91A 109.3 . . ?
Cl6 C91 H91B 109.3 . . ?
Cl7 C91 Cl6 111.4(3) . . ?
Cl7 C91 H91A 109.3 . . ?
Cl7 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
Cl8 C92 H92A 108.9 . . ?
Cl8 C92 H92B 108.9 . . ?
Cl9 C92 Cl8 113.5(5) . . ?
Cl9 C92 H92A 108.9 . . ?
Cl9 C92 H92B 108.9 . . ?
H92A C92 H92B 107.7 . . ?
Cl10 C93 H93A 109.4 . . ?
Cl10 C93 H93B 109.4 . . ?
Cl11 C93 Cl10 111.3(3) . . ?
Cl11 C93 H93A 109.4 . . ?
Cl11 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
Cl12 C94 Cl13 112.3(4) . . ?
Cl12 C94 H94A 109.2 . . ?
Cl12 C94 H94B 109.2 . . ?
Cl13 C94 H94A 109.2 . . ?
Cl13 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?
F8A P2A F9A 89.4(9) . . ?
F8A P2A F10A 178.1(10) . . ?
F7A P2A F8A 88.6(12) . . ?
F7A P2A F9A 91.0(10) . . ?
F7A P2A F10A 90.7(11) . . ?
F9A P2A F10A 88.9(6) . . ?
F11A P2A F8A 90.4(9) . . ?
F11A P2A F7A 88.7(10) . . ?
F11A P2A F9A 179.7(7) . . ?
F11A P2A F10A 91.3(7) . . ?
F11A P2A F12A 91.7(7) . . ?
F12A P2A F8A 91.1(11) . . ?
F12A P2A F7A 179.4(12) . . ?
F12A P2A F9A 88.6(6) . . ?
F12A P2A F10A 89.7(6) . . ?
F6A P1A F1A 179.3(4) . . ?
F6A P1A F2A 90.1(4) . . ?
F6A P1A F3A 89.7(3) . . ?
F6A P1A F4A 90.8(4) . . ?
F6A P1A F5A 89.9(4) . . ?
F1A P1A F3A 90.1(4) . . ?
F2A P1A F1A 89.2(3) . . ?
F2A P1A F3A 89.5(3) . . ?
F2A P1A F5A 90.8(3) . . ?
F4A P1A F1A 89.9(3) . . ?
F4A P1A F2A 178.9(4) . . ?
F4A P1A F3A 91.0(3) . . ?
F4A P1A F5A 88.7(3) . . ?
F5A P1A F1A 90.2(4) . . ?
F5A P1A F3A 179.5(4) . . ?
Cl1 C89A H89C 111.8 . . ?
Cl1 C89A H89D 111.8 . . ?
Cl2 C89A Cl1 99.9(9) . . ?
Cl2 C89A H89C 111.8 . . ?
Cl2 C89A H89D 111.8 . . ?
H89C C89A H89D 109.5 . . ?
Cl8A C92A H92C 111.1 . . ?
Cl8A C92A H92D 111.1 . . ?
Cl8A C92A Cl9A 103(2) . . ?
H92C C92A H92D 109.1 . . ?
Cl9A C92A H92C 111.1 . . ?
Cl9A C92A H92D 111.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N3 C3 C4 171.4(4) . . . . ?
Cr1 N3 C2 N2 14.2(7) . . . . ?
Cr1 N3 C2 C8 -169.1(4) . . . . ?
Cr1 N10 C25 C26 170.4(4) . . . . ?
Cr1 N10 C24 N9 14.7(7) . . . . ?
Cr1 N10 C24 C30 -168.7(4) . . . . ?
Cr1 N13 C35 C36 155.7(4) . . . . ?
Cr1 N13 C34 N12 24.3(7) . . . . ?
Cr1 N13 C34 C40 -156.5(4) . . . . ?
Cr1 N1 C1 N2 -3.1(7) . . . . ?
Cr1 N1 C1 C9 178.1(3) . . . . ?
Cr1 N1 C11 N5 -1.4(7) . . . . ?
Cr1 N1 C11 C10 179.4(3) . . . . ?
Cr1 N6 C12 N5 24.8(7) . . . . ?
Cr1 N6 C12 C18 -159.2(4) . . . . ?
Cr1 N6 C13 C14 159.2(4) . . . . ?
Cr1 N8 C23 N9 -2.0(7) . . . . ?
Cr1 N8 C23 C31 -179.3(3) . . . . ?
Cr1 N8 C33 N12 -1.2(8) . . . . ?
Cr1 N8 C33 C32 177.7(4) . . . . ?
N3 C3 C4 C5 -1.4(8) . . . . ?
N10 C25 C26 C27 0.0(8) . . . . ?
N10 C24 C30 C27 -2.3(8) . . . . ?
N13 C35 C36 C37 2.7(8) . . . . ?
N1 C1 C9 C10 3.8(5) . . . . ?
N1 C1 C9 C22 -175.9(5) . . . . ?
N1 C11 C10 C9 3.1(5) . . . . ?
N1 C11 C10 C19 -177.3(6) . . . . ?
N6 C12 C18 C15 2.5(8) . . . . ?
N6 C13 C14 C15 0.1(8) . . . . ?
N5 C11 C10 C9 -176.2(4) . . . . ?
N5 C11 C10 C19 3.4(9) . . . . ?
N5 C12 C18 C15 178.9(5) . . . . ?
N8 C23 C31 C44 -179.4(5) . . . . ?
N8 C23 C31 C32 2.1(6) . . . . ?
N8 C33 C32 C31 2.0(6) . . . . ?
N8 C33 C32 C41 -177.7(6) . . . . ?
N9 C23 C31 C44 3.0(8) . . . . ?
N9 C23 C31 C32 -175.5(5) . . . . ?
N9 C24 C30 C27 174.6(5) . . . . ?
N2 C1 C9 C10 -175.1(4) . . . . ?
N2 C1 C9 C22 5.2(8) . . . . ?
N12 C33 C32 C31 -179.0(5) . . . . ?
N12 C33 C32 C41 1.3(10) . . . . ?
N7 C15 C18 C12 174.7(5) . . . . ?
N7 C15 C14 C13 -175.9(5) . . . . ?
N14 C37 C40 C34 174.8(5) . . . . ?
N14 C37 C36 C35 -176.4(5) . . . . ?
N4 C5 C8 C2 -179.4(5) . . . . ?
N4 C5 C4 C3 -178.7(5) . . . . ?
N11 C27 C26 C25 -178.6(5) . . . . ?
N11 C27 C30 C24 179.7(5) . . . . ?
C1 N1 C11 N5 178.6(5) . . . . ?
C1 N1 C11 C10 -0.7(5) . . . . ?
C1 N2 C2 N3 0.2(8) . . . . ?
C1 N2 C2 C8 -176.7(4) . . . . ?
C1 C9 C10 C11 -4.1(5) . . . . ?
C1 C9 C10 C19 176.2(5) . . . . ?
C1 C9 C22 C21 -178.6(5) . . . . ?
C25 N10 C24 N9 -173.3(5) . . . . ?
C25 N10 C24 C30 3.3(7) . . . . ?
C11 N1 C1 N2 177.0(5) . . . . ?
C11 N1 C1 C9 -1.8(5) . . . . ?
C11 N5 C12 N6 -10.0(7) . . . . ?
C11 N5 C12 C18 173.7(4) . . . . ?
C11 C10 C19 C20 -176.3(5) . . . . ?
C12 N6 C13 C14 -5.0(8) . . . . ?
C12 N5 C11 N1 -2.8(8) . . . . ?
C12 N5 C11 C10 176.3(4) . . . . ?
C23 N8 C33 N12 -179.6(5) . . . . ?
C23 N8 C33 C32 -0.6(6) . . . . ?
C23 N9 C24 N10 -1.4(8) . . . . ?
C23 N9 C24 C30 -178.3(5) . . . . ?
C23 C31 C44 C43 -178.2(5) . . . . ?
C23 C31 C32 C33 -2.4(6) . . . . ?
C23 C31 C32 C41 177.3(5) . . . . ?
C3 N3 C2 N2 -173.5(5) . . . . ?
C3 N3 C2 C8 3.1(7) . . . . ?
C35 N13 C34 N12 -172.2(5) . . . . ?
C35 N13 C34 C40 7.0(7) . . . . ?
C37 C40 C34 N13 0.8(8) . . . . ?
C37 C40 C34 N12 -179.9(5) . . . . ?
C9 C10 C19 C20 3.3(8) . . . . ?
C9 C22 C21 C20 1.1(8) . . . . ?
C24 N10 C25 C26 -2.3(7) . . . . ?
C24 N9 C23 N8 -5.7(8) . . . . ?
C24 N9 C23 C31 171.4(4) . . . . ?
C40 C37 C36 C35 5.3(8) . . . . ?
C5 C8 C2 N3 -2.6(8) . . . . ?
C5 C8 C2 N2 174.5(5) . . . . ?
C10 C9 C22 C21 1.7(8) . . . . ?
C10 C19 C20 C21 -0.5(9) . . . . ?
C13 N6 C12 N5 -172.3(4) . . . . ?
C13 N6 C12 C18 3.7(7) . . . . ?
C18 C15 C14 C13 6.0(8) . . . . ?
C26 C27 C30 C24 -0.1(8) . . . . ?
C8 C5 C4 C3 2.0(7) . . . . ?
C4 C5 C8 C2 -0.1(8) . . . . ?
C22 C9 C10 C11 175.6(5) . . . . ?
C22 C9 C10 C19 -4.0(8) . . . . ?
C2 N3 C3 C4 -1.2(8) . . . . ?
C2 N2 C1 N1 -6.7(8) . . . . ?
C2 N2 C1 C9 171.9(4) . . . . ?
C34 N13 C35 C36 -8.9(8) . . . . ?
C34 N12 C33 N8 -3.0(8) . . . . ?
C34 N12 C33 C32 178.1(5) . . . . ?
C31 C32 C41 C42 0.4(9) . . . . ?
C19 C20 C21 C22 -1.7(9) . . . . ?
C33 N8 C23 N9 176.4(5) . . . . ?
C33 N8 C23 C31 -0.9(5) . . . . ?
C33 N12 C34 N13 -9.7(8) . . . . ?
C33 N12 C34 C40 171.0(5) . . . . ?
C33 C32 C41 C42 -179.9(6) . . . . ?
C30 C27 C26 C25 1.2(7) . . . . ?
C43 C42 C41 C32 1.7(9) . . . . ?
C44 C31 C32 C33 178.9(5) . . . . ?
C44 C31 C32 C41 -1.3(8) . . . . ?
C44 C43 C42 C41 -3.0(9) . . . . ?
C14 C15 C18 C12 -7.3(8) . . . . ?
C32 C31 C44 C43 0.1(8) . . . . ?
C36 C37 C40 C34 -7.0(8) . . . . ?
C38 N14 C37 C40 177.6(5) . . . . ?
C38 N14 C37 C36 -0.5(9) . . . . ?
C42 C43 C44 C31 2.0(8) . . . . ?
C16 N7 C15 C18 177.9(5) . . . . ?
C16 N7 C15 C14 0.0(9) . . . . ?
C28 N11 C27 C26 -5.6(8) . . . . ?
C28 N11 C27 C30 174.6(5) . . . . ?
C39 N14 C37 C40 -1.3(9) . . . . ?
C39 N14 C37 C36 -179.4(5) . . . . ?
C6 N4 C5 C8 6.6(8) . . . . ?
C6 N4 C5 C4 -172.7(5) . . . . ?
C17 N7 C15 C18 2.3(9) . . . . ?
C17 N7 C15 C14 -175.6(5) . . . . ?
C29 N11 C27 C26 -174.2(5) . . . . ?
C29 N11 C27 C30 6.0(9) . . . . ?
C7 N4 C5 C8 174.1(5) . . . . ?
C7 N4 C5 C4 -5.1(8) . . . . ?
Cr2 N15 C45 N16 -1.6(7) . . . . ?
Cr2 N15 C45 C53 177.7(3) . . . . ?
Cr2 N15 C55 N19 0.7(7) . . . . ?
Cr2 N15 C55 C54 -179.2(3) . . . . ?
Cr2 N24 C68 N23 15.0(7) . . . . ?
Cr2 N24 C68 C74 -169.1(4) . . . . ?
Cr2 N24 C69 C70 169.6(4) . . . . ?
Cr2 N20 C56 N19 12.5(7) . . . . ?
Cr2 N20 C56 C62 -169.0(4) . . . . ?
Cr2 N20 C57 C58 170.0(4) . . . . ?
Cr2 N27 C79 C80 154.4(4) . . . . ?
Cr2 N27 C78 N26 30.0(6) . . . . ?
Cr2 N27 C78 C84 -152.8(4) . . . . ?
Cr2 N17 C47 C48 158.9(4) . . . . ?
Cr2 N17 C46 N16 25.1(6) . . . . ?
Cr2 N17 C46 C52 -158.9(4) . . . . ?
Cr2 N22 C67 N23 0.2(7) . . . . ?
Cr2 N22 C67 C75 -178.1(3) . . . . ?
Cr2 N22 C77 N26 -1.3(7) . . . . ?
Cr2 N22 C77 C76 176.4(3) . . . . ?
N15 C45 C53 C54 0.2(5) . . . . ?
N15 C45 C53 C66 -178.5(6) . . . . ?
N24 C68 C74 C71 0.9(8) . . . . ?
N20 C56 C62 C59 -2.1(8) . . . . ?
N20 C57 C58 C59 0.6(8) . . . . ?
N27 C79 C80 C81 -0.4(8) . . . . ?
N27 C78 C84 C81 -0.4(8) . . . . ?
N17 C47 C48 C49 1.2(8) . . . . ?
N17 C46 C52 C49 0.7(8) . . . . ?
N22 C67 C75 C76 3.8(5) . . . . ?
N22 C67 C75 C88 -178.4(5) . . . . ?
N22 C77 C76 C75 0.4(5) . . . . ?
N22 C77 C76 C85 -178.1(6) . . . . ?
N19 C56 C62 C59 176.6(5) . . . . ?
N16 C45 C53 C54 179.5(4) . . . . ?
N16 C45 C53 C66 0.8(9) . . . . ?
N16 C46 C52 C49 177.1(5) . . . . ?
N26 C77 C76 C75 178.3(4) . . . . ?
N26 C77 C76 C85 -0.2(9) . . . . ?
N26 C78 C84 C81 177.0(5) . . . . ?
N23 C68 C74 C71 177.2(5) . . . . ?
N23 C67 C75 C76 -174.7(4) . . . . ?
N23 C67 C75 C88 3.1(8) . . . . ?
N28 C81 C84 C78 176.0(5) . . . . ?
N18 C49 C48 C47 -177.4(5) . . . . ?
N18 C49 C52 C46 176.5(5) . . . . ?
N21 C59 C58 C57 -179.4(5) . . . . ?
C56 N20 C57 C58 -2.6(8) . . . . ?
C56 N19 C55 N15 -5.7(8) . . . . ?
C56 N19 C55 C54 174.1(4) . . . . ?
C56 C62 C59 N21 -179.9(5) . . . . ?
C56 C62 C59 C58 0.0(8) . . . . ?
C68 N24 C69 C70 -1.1(8) . . . . ?
C68 N23 C67 N22 -5.0(8) . . . . ?
C68 N23 C67 C75 173.2(4) . . . . ?
C68 C74 C71 N25 178.4(5) . . . . ?
C68 C74 C71 C70 -2.5(8) . . . . ?
C57 N20 C56 N19 -175.3(5) . . . . ?
C57 N20 C56 C62 3.3(7) . . . . ?
C67 N22 C77 N26 -175.7(4) . . . . ?
C67 N22 C77 C76 2.1(5) . . . . ?
C67 N23 C68 N24 -3.5(8) . . . . ?
C67 N23 C68 C74 -179.8(5) . . . . ?
C67 C75 C76 C77 -2.5(5) . . . . ?
C67 C75 C76 C85 176.2(5) . . . . ?
C67 C75 C88 C87 -176.8(5) . . . . ?
C47 N17 C46 N16 -171.5(4) . . . . ?
C47 N17 C46 C52 4.6(7) . . . . ?
C79 N27 C78 N26 -170.7(4) . . . . ?
C79 N27 C78 C84 6.5(7) . . . . ?
C79 C80 C81 N28 -175.6(5) . . . . ?
C79 C80 C81 C84 6.5(7) . . . . ?
C62 C59 C58 C57 0.7(8) . . . . ?
C45 N15 C55 N19 176.3(5) . . . . ?
C45 N15 C55 C54 -3.5(5) . . . . ?
C45 N16 C46 N17 -9.5(7) . . . . ?
C45 N16 C46 C52 174.2(4) . . . . ?
C45 C53 C66 C65 -179.2(5) . . . . ?
C77 N22 C67 N23 174.7(5) . . . . ?
C77 N22 C67 C75 -3.6(5) . . . . ?
C77 N26 C78 N27 -10.9(7) . . . . ?
C77 N26 C78 C84 171.7(4) . . . . ?
C77 C76 C85 C86 179.9(5) . . . . ?
C48 C49 C52 C46 -5.1(8) . . . . ?
C54 C53 C66 C65 2.3(8) . . . . ?
C75 C76 C85 C86 1.6(8) . . . . ?
C75 C88 C87 C86 0.6(7) . . . . ?
C55 N15 C45 N16 -177.2(5) . . . . ?
C55 N15 C45 C53 2.1(5) . . . . ?
C55 N19 C56 N20 -1.8(8) . . . . ?
C55 N19 C56 C62 179.5(4) . . . . ?
C55 C54 C53 C45 -2.2(5) . . . . ?
C55 C54 C53 C66 176.6(5) . . . . ?
C55 C54 C63 C64 -179.0(5) . . . . ?
C71 C70 C69 N24 -0.6(8) . . . . ?
C80 C81 C84 C78 -6.2(8) . . . . ?
C46 N17 C47 C48 -5.7(7) . . . . ?
C46 N16 C45 N15 -3.5(8) . . . . ?
C46 N16 C45 C53 177.3(4) . . . . ?
C53 C54 C55 N15 3.6(5) . . . . ?
C53 C54 C55 N19 -176.2(4) . . . . ?
C53 C54 C63 C64 -0.3(7) . . . . ?
C53 C66 C65 C64 0.3(8) . . . . ?
C76 C75 C88 C87 0.6(7) . . . . ?
C78 N27 C79 C80 -6.2(7) . . . . ?
C78 N26 C77 N22 -5.0(8) . . . . ?
C78 N26 C77 C76 177.6(4) . . . . ?
C69 N24 C68 N23 -175.0(5) . . . . ?
C69 N24 C68 C74 0.9(7) . . . . ?
C69 C70 C71 N25 -178.6(5) . . . . ?
C69 C70 C71 C74 2.3(8) . . . . ?
C88 C75 C76 C77 179.5(4) . . . . ?
C88 C75 C76 C85 -1.8(8) . . . . ?
C88 C87 C86 C85 -0.8(8) . . . . ?
C87 C86 C85 C76 -0.4(8) . . . . ?
C63 C54 C55 N15 -177.6(5) . . . . ?
C63 C54 C55 N19 2.6(7) . . . . ?
C63 C54 C53 C45 178.8(4) . . . . ?
C63 C54 C53 C66 -2.3(8) . . . . ?
C63 C64 C65 C66 -3.0(8) . . . . ?
C65 C64 C63 C54 2.9(7) . . . . ?
C52 C49 C48 C47 4.2(8) . . . . ?
C72 N25 C71 C70 -3.1(9) . . . . ?
C72 N25 C71 C74 175.9(5) . . . . ?
C60 N21 C59 C62 173.4(5) . . . . ?
C60 N21 C59 C58 -6.5(8) . . . . ?
C82 N28 C81 C80 -177.7(5) . . . . ?
C82 N28 C81 C84 0.0(8) . . . . ?
C50 N18 C49 C48 0.5(9) . . . . ?
C50 N18 C49 C52 178.8(5) . . . . ?
C51 N18 C49 C48 -175.3(5) . . . . ?
C51 N18 C49 C52 3.0(9) . . . . ?
C83 N28 C81 C80 -1.0(8) . . . . ?
C83 N28 C81 C84 176.7(5) . . . . ?
C61 N21 C59 C62 3.3(8) . . . . ?
C61 N21 C59 C58 -176.6(5) . . . . ?
C73 N25 C71 C70 -176.5(6) . . . . ?
C73 N25 C71 C74 2.5(9) . . . . ?
F8A P2A F12A Cl2 -55(2) . . . 2_656 ?
F9A P2A F12A Cl2 -144.8(19) . . . 2_656 ?
F10A P2A F12A Cl2 126.3(19) . . . 2_656 ?
F11A P2A F12A Cl2 35(2) . . . 2_656 ?
F12A Cl2 C89A Cl1 -167(2) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4049(11)
2 0.5951(11)

####################################################################### 
# 
# 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_cxy1645_0m
_database_code_depnum_ccdc_archive 'CCDC 2191177'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;SUSTech
China
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cr N10, F6 P, 0.5(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C41.13 H37.51 Cr F6 N10 O1.63 P'
_chemical_formula_weight         894.93
_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'
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'
H H 0.0000 0.0000 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.9874(13)
_cell_length_b                   18.8599(12)
_cell_length_c                   21.5414(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.640(2)
_cell_angle_gamma                90
_cell_volume                     7923.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1247 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.8820.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3683
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            99292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_min         2.088
_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 0.997
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12837
_reflns_number_total             19782
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.086
_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     1104
_refine_ls_number_reflns         19782
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.026
_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)+(0.0591P)²+14.5755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 P1-F1 \\sim P1-F1A
 with sigma of 0.02
 P1-F5 \\sim P1-F5A
 with sigma of 0.02
 P1-F4 \\sim P1-F4A
 with sigma of 0.02
 P1-F2 \\sim P1-F2A
 with sigma of 0.02
 P1-F6 \\sim P1-F6A
 with sigma of 0.02
 P1-F3 \\sim P1-F3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F4A \\sim F6 \\sim F1A \\sim F5A \\sim F5 \\sim F2 \\sim F3 \\sim F1
\\sim F2A \\sim F4 \\sim F3A \\sim F6A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(F2A) = Uanis(F2)
Uanis(F1A) = Uanis(F1)
Uanis(F6A) = Uanis(F6)
Uanis(F4) = Uanis(F4A)
Uanis(F5A) = Uanis(F5)
Uanis(F3A) = Uanis(F3)
4. Others
 Sof(F2A)=Sof(F3A)=Sof(F6A)=Sof(F5A)=Sof(F1A)=Sof(F4A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Free rotating group:
 O2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C23(H23), C13(H13), C26(H26), C12(H12), C24(H24), C40(H40),
 C35(H35), C32(H32), C39(H39), C18(H18), C37(H37), C19(H19), C20(H20), C38(H38),
  C6(H6), C4(H4), C33(H33), C17(H17), C72(H72), C43(H43), C80(H80), C44(H44),
 C63(H63), C53(H53), C79(H79), C55(H55), C73(H73), C52(H52), C64(H64), C60(H60),
  C66(H66), C75(H75), C46(H46), C58(H58), C59(H59), C57(H57), C77(H77), C78(H78)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C7(H7A,H7B,H7C), C36(H36A,H36B,H36C), C27(H27A,H27B,
 H27C), C76(H76A,H76B,H76C), C47(H47A,H47B,H47C), C67(H67A,H67B,H67C), C56(H56A,
 H56B,H56C), C81(H81A,H81B,H81C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.10374(2) 0.62893(2) 0.16897(2) 0.01391(10) Uani 1 1 d . . . . .
N1 N 0.08888(12) 0.73238(12) 0.17430(10) 0.0155(5) Uani 1 1 d . . . . .
N6 N 0.12013(12) 0.52580(12) 0.16122(10) 0.0156(5) Uani 1 1 d . . . . .
N3 N 0.19912(12) 0.65389(12) 0.14881(11) 0.0164(5) Uani 1 1 d . . . . .
N8 N 0.14139(11) 0.61795(12) 0.26785(11) 0.0152(5) Uani 1 1 d . . . . .
N10 N 0.06544(11) 0.62970(12) 0.06956(10) 0.0146(5) Uani 1 1 d . . . . .
N7 N 0.15211(12) 0.48926(12) 0.27189(11) 0.0182(5) Uani 1 1 d . . . . .
N4 N -0.01105(12) 0.73566(13) 0.22017(11) 0.0186(5) Uani 1 1 d . . . . .
N5 N 0.00552(12) 0.61553(12) 0.18599(11) 0.0159(5) Uani 1 1 d . . . . .
N9 N 0.10707(13) 0.51382(13) 0.04737(11) 0.0200(5) Uani 1 1 d . . . . .
N2 N 0.17427(12) 0.77726(13) 0.12041(11) 0.0194(5) Uani 1 1 d . . . . .
C11 C -0.02749(14) 0.66447(15) 0.21531(13) 0.0168(6) Uani 1 1 d . . . . .
C21 C 0.14096(14) 0.47867(15) 0.21131(13) 0.0161(6) Uani 1 1 d . . . . .
C9 C 0.03811(15) 0.84127(15) 0.18478(13) 0.0176(6) Uani 1 1 d . . . . .
C29 C 0.14100(14) 0.41624(15) 0.11977(13) 0.0186(6) Uani 1 1 d . . . . .
C3 C 0.24692(14) 0.60209(15) 0.15235(14) 0.0184(6) Uani 1 1 d . . . . .
H3 H 0.241157 0.559941 0.174762 0.022 Uiso 1 1 calc R U . . .
C15 C -0.08675(15) 0.64653(16) 0.23622(14) 0.0209(6) Uani 1 1 d . . . . .
H15 H -0.106241 0.680408 0.259716 0.025 Uiso 1 1 calc R U . . .
C23 C 0.14748(15) 0.67725(15) 0.30385(14) 0.0195(6) Uani 1 1 d . . . . .
H23 H 0.144247 0.721697 0.282640 0.023 Uiso 1 1 calc R U . . .
C13 C -0.08624(15) 0.53352(16) 0.18995(14) 0.0216(6) Uani 1 1 d . . . . .
H13 H -0.106456 0.488503 0.178328 0.026 Uiso 1 1 calc R U . . .
C8 C 0.09104(14) 0.85308(15) 0.15346(13) 0.0180(6) Uani 1 1 d . . . . .
C26 C 0.16261(15) 0.55312(16) 0.36662(13) 0.0204(6) Uani 1 1 d . . . . .
H26 H 0.168817 0.508540 0.387623 0.024 Uiso 1 1 calc R U . . .
C30 C 0.12066(14) 0.49074(15) 0.10501(13) 0.0172(6) Uani 1 1 d . . . . .
C12 C -0.02611(15) 0.55165(15) 0.17349(14) 0.0193(6) Uani 1 1 d . . . . .
H12 H -0.005025 0.517227 0.151848 0.023 Uiso 1 1 calc R U . . .
C25 C 0.16531(15) 0.61380(16) 0.40241(14) 0.0215(6) Uani 1 1 d . . . . .
C5 C 0.31284(14) 0.66699(16) 0.09106(13) 0.0200(6) Uani 1 1 d . . . . .
C24 C 0.15805(15) 0.67762(16) 0.36921(14) 0.0207(6) Uani 1 1 d . . . . .
H24 H 0.160388 0.721302 0.391544 0.025 Uiso 1 1 calc R U . . .
C40 C 0.17051(15) 0.34374(15) 0.21412(14) 0.0209(6) Uani 1 1 d . . . . .
H40 H 0.178022 0.338325 0.258963 0.025 Uiso 1 1 calc R U . . .
C35 C 0.06677(15) 0.59230(16) -0.03679(13) 0.0204(6) Uani 1 1 d . . . . .
H35 H 0.079372 0.557110 -0.063654 0.024 Uiso 1 1 calc R U . . .
C32 C 0.03212(14) 0.68870(15) 0.04242(14) 0.0185(6) Uani 1 1 d . . . . .
H32 H 0.018753 0.722854 0.069773 0.022 Uiso 1 1 calc R U . . .
C39 C 0.17762(15) 0.28729(16) 0.17517(15) 0.0225(6) Uani 1 1 d . . . . .
H39 H 0.190620 0.242264 0.193698 0.027 Uiso 1 1 calc R U . . .
C34 C 0.03559(14) 0.65369(16) -0.06366(13) 0.0186(6) Uani 1 1 d . . . . .
C18 C 0.00695(16) 0.96245(16) 0.17255(15) 0.0232(6) Uani 1 1 d . . . . .
H18 H -0.021855 1.000801 0.178416 0.028 Uiso 1 1 calc R U . . .
C16 C -0.18333(16) 0.56435(17) 0.24394(16) 0.0273(7) Uani 1 1 d . . . . .
H16A H -0.186085 0.592416 0.281581 0.041 Uiso 1 1 calc R U . . .
H16B H -0.184263 0.513764 0.254121 0.041 Uiso 1 1 calc R U . . .
H16C H -0.222412 0.575747 0.209209 0.041 Uiso 1 1 calc R U . . .
C37 C 0.14725(16) 0.35954(16) 0.08048(14) 0.0234(6) Uani 1 1 d . . . . .
H37 H 0.138878 0.364847 0.035587 0.028 Uiso 1 1 calc R U . . .
C19 C 0.06090(16) 0.97476(16) 0.14201(15) 0.0242(6) Uani 1 1 d . . . . .
H19 H 0.068231 1.021246 0.127868 0.029 Uiso 1 1 calc R U . . .
C7 C 0.37095(15) 0.67330(18) 0.05753(14) 0.0255(7) Uani 1 1 d . . . . .
H7A H 0.355061 0.659599 0.012844 0.038 Uiso 1 1 calc R U . . .
H7B H 0.408478 0.641991 0.077936 0.038 Uiso 1 1 calc R U . . .
H7C H 0.387248 0.722444 0.059907 0.038 Uiso 1 1 calc R U . . .
C20 C 0.10384(15) 0.92008(16) 0.13208(14) 0.0218(6) Uani 1 1 d . . . . .
H20 H 0.140565 0.928204 0.111442 0.026 Uiso 1 1 calc R U . . .
C36 C 0.02126(16) 0.66765(17) -0.13367(13) 0.0241(7) Uani 1 1 d . . . . .
H36A H 0.034915 0.626334 -0.155568 0.036 Uiso 1 1 calc R U . . .
H36B H 0.047337 0.709256 -0.142000 0.036 Uiso 1 1 calc R U . . .
H36C H -0.027851 0.676506 -0.149328 0.036 Uiso 1 1 calc R U . . .
C38 C 0.16618(16) 0.29491(16) 0.10937(15) 0.0245(7) Uani 1 1 d . . . . .
H38 H 0.171467 0.255050 0.083913 0.029 Uiso 1 1 calc R U . . .
C22 C 0.15099(14) 0.55504(15) 0.30018(13) 0.0166(6) Uani 1 1 d . . . . .
C1 C 0.12352(14) 0.78430(15) 0.14801(13) 0.0164(6) Uani 1 1 d . . . . .
C2 C 0.21137(14) 0.71540(15) 0.11981(13) 0.0185(6) Uani 1 1 d . . . . .
C10 C 0.03647(14) 0.76457(15) 0.19661(13) 0.0175(6) Uani 1 1 d . . . . .
C28 C 0.15197(14) 0.40856(15) 0.18516(13) 0.0174(6) Uani 1 1 d . . . . .
C6 C 0.26629(15) 0.72115(16) 0.08990(14) 0.0206(6) Uani 1 1 d . . . . .
H6 H 0.271826 0.763737 0.068018 0.025 Uiso 1 1 calc R U . . .
C31 C 0.08030(14) 0.58048(15) 0.02873(13) 0.0174(6) Uani 1 1 d . . . . .
C4 C 0.30313(15) 0.60679(16) 0.12556(14) 0.0213(6) Uani 1 1 d . . . . .
H4 H 0.335347 0.569050 0.130544 0.026 Uiso 1 1 calc R U . . .
C14 C -0.11773(14) 0.58139(16) 0.22385(14) 0.0197(6) Uani 1 1 d . . . . .
C33 C 0.01652(14) 0.70222(16) -0.02162(14) 0.0196(6) Uani 1 1 d . . . . .
H33 H -0.007156 0.744422 -0.037390 0.024 Uiso 1 1 calc R U . . .
C17 C -0.00548(15) 0.89562(16) 0.19447(14) 0.0212(6) Uani 1 1 d . . . . .
H17 H -0.042122 0.887367 0.215169 0.025 Uiso 1 1 calc R U . . .
C27 C 0.17794(19) 0.61190(18) 0.47363(14) 0.0313(8) Uani 1 1 d . . . . .
H27A H 0.156179 0.569693 0.486983 0.047 Uiso 1 1 calc R U . . .
H27B H 0.158503 0.654497 0.488902 0.047 Uiso 1 1 calc R U . . .
H27C H 0.227408 0.610278 0.491558 0.047 Uiso 1 1 calc R U . . .
Cr2 Cr 0.40772(2) 0.31031(2) 0.35658(2) 0.01686(11) Uani 1 1 d . . . . .
N11 N 0.38864(12) 0.41220(13) 0.36721(11) 0.0188(5) Uani 1 1 d . . . . .
N16 N 0.42788(12) 0.20924(13) 0.34346(11) 0.0186(5) Uani 1 1 d . . . . .
N17 N 0.53250(12) 0.21873(14) 0.30448(11) 0.0207(5) Uani 1 1 d . . . . .
N14 N 0.41782(13) 0.42363(15) 0.48230(12) 0.0267(6) Uani 1 1 d . . . . .
N13 N 0.36716(12) 0.32367(13) 0.25817(11) 0.0181(5) Uani 1 1 d . . . . .
N15 N 0.44537(12) 0.30398(13) 0.45519(11) 0.0196(5) Uani 1 1 d . . . . .
N12 N 0.35091(13) 0.45145(13) 0.25784(11) 0.0216(5) Uani 1 1 d . . . . .
N18 N 0.50771(12) 0.33266(13) 0.34671(11) 0.0192(5) Uani 1 1 d . . . . .
N20 N 0.31151(12) 0.27897(13) 0.36978(11) 0.0189(5) Uani 1 1 d . . . . .
N19 N 0.32955(12) 0.15146(14) 0.36945(12) 0.0229(5) Uani 1 1 d . . . . .
C62 C 0.54730(15) 0.28892(17) 0.31929(13) 0.0211(6) Uani 1 1 d . . . . .
C61 C 0.48205(14) 0.18408(16) 0.31858(13) 0.0195(6) Uani 1 1 d . . . . .
C71 C 0.29283(14) 0.21119(16) 0.37928(13) 0.0199(6) Uani 1 1 d . . . . .
C72 C 0.26549(15) 0.33038(17) 0.37471(14) 0.0223(6) Uani 1 1 d . . . . .
H72 H 0.276656 0.377960 0.366611 0.027 Uiso 1 1 calc R U . . .
C68 C 0.47504(15) 0.10713(17) 0.31011(14) 0.0216(6) Uani 1 1 d . . . . .
C43 C 0.35933(15) 0.26504(16) 0.22045(14) 0.0222(6) Uani 1 1 d . . . . .
H43 H 0.366088 0.220108 0.240789 0.027 Uiso 1 1 calc R U . . .
C74 C 0.18586(14) 0.24934(17) 0.40380(13) 0.0211(6) Uani 1 1 d . . . . .
C51 C 0.44189(15) 0.35587(18) 0.49809(14) 0.0242(7) Uani 1 1 d . . . . .
C80 C 0.51477(15) 0.05722(18) 0.28745(15) 0.0265(7) Uani 1 1 d . . . . .
H80 H 0.554020 0.070691 0.272123 0.032 Uiso 1 1 calc R U . . .
C45 C 0.33087(16) 0.33054(18) 0.12346(14) 0.0253(7) Uani 1 1 d . . . . .
C49 C 0.37431(15) 0.52105(17) 0.41315(14) 0.0239(6) Uani 1 1 d . . . . .
C44 C 0.34245(15) 0.26605(17) 0.15538(14) 0.0248(7) Uani 1 1 d . . . . .
H44 H 0.338639 0.222915 0.132096 0.030 Uiso 1 1 calc R U . . .
C63 C 0.53515(15) 0.39638(17) 0.36732(15) 0.0243(7) Uani 1 1 d . . . . .
H63 H 0.509651 0.426353 0.389039 0.029 Uiso 1 1 calc R U . . .
C53 C 0.49938(16) 0.2285(2) 0.54265(15) 0.0304(7) Uani 1 1 d . . . . .
H53 H 0.519922 0.184165 0.556352 0.037 Uiso 1 1 calc R U . . .
C79 C 0.49485(18) -0.01311(19) 0.28811(16) 0.0331(8) Uani 1 1 d . . . . .
H79 H 0.520931 -0.048493 0.272728 0.040 Uiso 1 1 calc R U . . .
C55 C 0.46521(16) 0.3441(2) 0.56363(14) 0.0296(7) Uani 1 1 d . . . . .
H55 H 0.460955 0.380892 0.592630 0.036 Uiso 1 1 calc R U . . .
C76 C 0.12057(15) 0.23468(19) 0.42512(15) 0.0274(7) Uani 1 1 d . . . . .
H76A H 0.125836 0.249182 0.469613 0.041 Uiso 1 1 calc R U . . .
H76B H 0.110297 0.183861 0.421174 0.041 Uiso 1 1 calc R U . . .
H76C H 0.082944 0.261431 0.398485 0.041 Uiso 1 1 calc R U . . .
C73 C 0.20369(15) 0.31775(18) 0.39072(14) 0.0236(6) Uani 1 1 d . . . . .
H73 H 0.173250 0.355920 0.392800 0.028 Uiso 1 1 calc R U . . .
C52 C 0.47481(15) 0.24159(18) 0.47915(14) 0.0248(7) Uani 1 1 d . . . . .
H52 H 0.478496 0.204845 0.449917 0.030 Uiso 1 1 calc R U . . .
C69 C 0.41732(15) 0.08692(16) 0.33206(14) 0.0224(6) Uani 1 1 d . . . . .
C64 C 0.59745(16) 0.42055(18) 0.35889(15) 0.0262(7) Uani 1 1 d . . . . .
H64 H 0.614231 0.465436 0.375316 0.031 Uiso 1 1 calc R U . . .
C60 C 0.33468(16) 0.59504(17) 0.32076(16) 0.0265(7) Uani 1 1 d . . . . .
H60 H 0.323314 0.601324 0.275921 0.032 Uiso 1 1 calc R U . . .
C65 C 0.63585(15) 0.37892(18) 0.32615(15) 0.0256(7) Uani 1 1 d . . . . .
C70 C 0.38675(15) 0.15216(16) 0.35108(14) 0.0207(6) Uani 1 1 d . . . . .
C66 C 0.60977(15) 0.31290(17) 0.30725(14) 0.0230(6) Uani 1 1 d . . . . .
H66 H 0.634807 0.282603 0.285363 0.028 Uiso 1 1 calc R U . . .
C41 C 0.36519(14) 0.46059(16) 0.31911(14) 0.0200(6) Uani 1 1 d . . . . .
C48 C 0.35689(15) 0.52986(17) 0.34781(14) 0.0229(6) Uani 1 1 d . . . . .
C75 C 0.23081(15) 0.19581(17) 0.39680(14) 0.0225(6) Uani 1 1 d . . . . .
H75 H 0.219587 0.147995 0.403945 0.027 Uiso 1 1 calc R U . . .
C42 C 0.35211(15) 0.38724(16) 0.22796(14) 0.0203(6) Uani 1 1 d . . . . .
C50 C 0.39566(15) 0.44691(17) 0.42538(14) 0.0226(6) Uani 1 1 d . . . . .
C46 C 0.33489(16) 0.39022(17) 0.16114(14) 0.0247(7) Uani 1 1 d . . . . .
H46 H 0.325633 0.435135 0.141132 0.030 Uiso 1 1 calc R U . . .
C58 C 0.34710(17) 0.64113(18) 0.42733(17) 0.0326(8) Uani 1 1 d . . . . .
H58 H 0.343294 0.680143 0.454239 0.039 Uiso 1 1 calc R U . . .
C59 C 0.32979(16) 0.65034(18) 0.36167(17) 0.0301(7) Uani 1 1 d . . . . .
H59 H 0.314345 0.695403 0.344660 0.036 Uiso 1 1 calc R U . . .
C57 C 0.36965(17) 0.57668(18) 0.45425(16) 0.0298(7) Uani 1 1 d . . . . .
H57 H 0.381508 0.570578 0.499100 0.036 Uiso 1 1 calc R U . . .
C54 C 0.49397(16) 0.2807(2) 0.58681(15) 0.0305(8) Uani 1 1 d . . . . .
C77 C 0.39730(16) 0.01685(18) 0.33276(16) 0.0285(7) Uani 1 1 d . . . . .
H77 H 0.357725 0.003545 0.347650 0.034 Uiso 1 1 calc R U . . .
C78 C 0.43735(17) -0.03322(18) 0.31085(17) 0.0322(8) Uani 1 1 d . . . . .
H78 H 0.425519 -0.081969 0.311304 0.039 Uiso 1 1 calc R U . . .
C47 C 0.3141(2) 0.3337(2) 0.05228(15) 0.0363(8) Uani 1 1 d . . . . .
H47A H 0.356651 0.334701 0.036762 0.054 Uiso 1 1 calc R U . . .
H47B H 0.287432 0.376662 0.038271 0.054 Uiso 1 1 calc R U . . .
H47C H 0.287185 0.291877 0.035225 0.054 Uiso 1 1 calc R U . . .
C67 C 0.70280(17) 0.4040(2) 0.31398(19) 0.0362(8) Uani 1 1 d . . . . .
H67A H 0.698234 0.453311 0.299264 0.054 Uiso 1 1 calc R U . . .
H67B H 0.715872 0.374172 0.281319 0.054 Uiso 1 1 calc R U . . .
H67C H 0.738165 0.401015 0.353369 0.054 Uiso 1 1 calc R U . . .
C56 C 0.51983(19) 0.2677(2) 0.65689(15) 0.0428(10) Uani 1 1 d . . . . .
H56A H 0.491724 0.231164 0.671095 0.064 Uiso 1 1 calc R U . . .
H56B H 0.516974 0.311763 0.680341 0.064 Uiso 1 1 calc R U . . .
H56C H 0.567629 0.251845 0.664861 0.064 Uiso 1 1 calc R U . . .
P1 P 0.24372(5) 0.08873(5) 0.05808(4) 0.0339(2) Uani 1 1 d D U . . .
F1 F 0.2157(4) 0.0203(5) 0.0881(4) 0.0596(18) Uani 0.609(6) 1 d D U P A 1
F2 F 0.2726(7) 0.1597(8) 0.0323(10) 0.057(2) Uani 0.609(6) 1 d D U P A 1
F3 F 0.2144(4) 0.1339(7) 0.1095(5) 0.0530(18) Uani 0.609(6) 1 d D U P A 1
F4 F 0.3148(4) 0.0817(3) 0.1096(4) 0.0586(15) Uani 0.609(6) 1 d D U P A 1
F5 F 0.2725(3) 0.0454(5) 0.0063(4) 0.0707(18) Uani 0.609(6) 1 d D U P A 1
F6 F 0.1727(3) 0.0932(4) 0.0084(2) 0.0678(14) Uani 0.609(6) 1 d D U P A 1
P2 P 0.74143(5) 0.36126(5) 0.12713(5) 0.0409(3) Uani 1 1 d . . . . .
F7 F 0.73258(12) 0.29415(11) 0.08107(11) 0.0532(6) Uani 1 1 d . . . . .
F8 F 0.74944(12) 0.42812(12) 0.17300(13) 0.0579(7) Uani 1 1 d . . . . .
F9 F 0.66191(13) 0.36220(16) 0.12047(18) 0.0878(11) Uani 1 1 d . . . . .
F10 F 0.82050(13) 0.36117(16) 0.13015(15) 0.0770(9) Uani 1 1 d . . . . .
F11 F 0.75223(16) 0.30958(13) 0.18676(12) 0.0667(8) Uani 1 1 d . . . . .
F12 F 0.7310(2) 0.41234(14) 0.06616(15) 0.0984(12) Uani 1 1 d . . . . .
O1 O 0.05709(15) 0.14055(15) 0.06512(15) 0.0534(8) Uani 1 1 d . . . . .
H1 H 0.099172 0.133998 0.067657 0.080 Uiso 1 1 calc R U . . .
C81 C 0.0190(2) 0.1074(3) 0.0092(2) 0.0643(13) Uani 1 1 d . . . . .
H81A H 0.027495 0.132127 -0.028371 0.096 Uiso 1 1 calc R U . . .
H81B H -0.029999 0.109490 0.009116 0.096 Uiso 1 1 calc R U . . .
H81C H 0.033273 0.057786 0.008234 0.096 Uiso 1 1 calc R U . . .
O2 O 0.1933(2) 0.0419(2) 0.46239(17) 0.0806(12) Uani 1 1 d G . . . .
H2A H 0.154252 0.031994 0.471960 0.121 Uiso 1 1 d G U . . .
H2B H 0.206441 0.002021 0.448535 0.121 Uiso 1 1 d G U . . .
F2A F 0.2878(13) 0.1524(14) 0.0399(16) 0.057(2) Uani 0.391(6) 1 d D U P A 2
F3A F 0.2364(7) 0.1349(12) 0.1190(8) 0.0530(18) Uani 0.391(6) 1 d D U P A 2
F6A F 0.1749(4) 0.1351(6) 0.0203(4) 0.0678(14) Uani 0.391(6) 1 d D U P A 2
F5A F 0.2417(5) 0.0527(8) -0.0078(6) 0.0707(18) Uani 0.391(6) 1 d D U P A 2
F1A F 0.1928(7) 0.0300(8) 0.0720(7) 0.0596(18) Uani 0.391(6) 1 d D U P A 2
F4A F 0.3107(7) 0.0583(6) 0.0963(7) 0.0586(15) Uani 0.391(6) 1 d D 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 1.981(2) . ?
Cr1 N6 1.985(2) . ?
Cr1 N3 2.099(2) . ?
Cr1 N8 2.108(2) . ?
Cr1 N10 2.111(2) . ?
Cr1 N5 2.090(2) . ?
N1 C1 1.389(3) . ?
N1 C10 1.385(3) . ?
N6 C21 1.390(3) . ?
N6 C30 1.382(3) . ?
N3 C3 1.357(4) . ?
N3 C2 1.365(4) . ?
N8 C23 1.351(4) . ?
N8 C22 1.368(4) . ?
N10 C32 1.361(4) . ?
N10 C31 1.356(4) . ?
N7 C21 1.290(4) . ?
N7 C22 1.384(4) . ?
N4 C11 1.381(4) . ?
N4 C10 1.292(4) . ?
N5 C11 1.367(4) . ?
N5 C12 1.360(4) . ?
N9 C30 1.287(4) . ?
N9 C31 1.391(4) . ?
N2 C1 1.290(4) . ?
N2 C2 1.384(4) . ?
C11 C15 1.398(4) . ?
C21 C28 1.473(4) . ?
C9 C8 1.392(4) . ?
C9 C10 1.470(4) . ?
C9 C17 1.390(4) . ?
C29 C30 1.478(4) . ?
C29 C37 1.386(4) . ?
C29 C28 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.375(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.369(4) . ?
C13 C14 1.395(4) . ?
C8 C20 1.388(4) . ?
C8 C1 1.467(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.374(4) . ?
C26 C22 1.400(4) . ?
C12 H12 0.9500 . ?
C25 C24 1.391(4) . ?
C25 C27 1.500(4) . ?
C5 C7 1.501(4) . ?
C5 C6 1.378(4) . ?
C5 C4 1.394(4) . ?
C24 H24 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.382(4) . ?
C40 C28 1.385(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.381(4) . ?
C35 C31 1.396(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.393(4) . ?
C34 C36 1.496(4) . ?
C34 C33 1.398(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(4) . ?
C18 C17 1.387(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C14 1.503(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C20 H20 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38 0.9500 . ?
C2 C6 1.393(4) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C33 H33 0.9500 . ?
C17 H17 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cr2 N11 1.982(3) . ?
Cr2 N16 1.981(3) . ?
Cr2 N13 2.112(2) . ?
Cr2 N15 2.096(2) . ?
Cr2 N18 2.098(2) . ?
Cr2 N20 2.090(2) . ?
N11 C41 1.383(4) . ?
N11 C50 1.393(4) . ?
N16 C61 1.392(4) . ?
N16 C70 1.386(4) . ?
N17 C62 1.379(4) . ?
N17 C61 1.292(4) . ?
N14 C51 1.382(4) . ?
N14 C50 1.286(4) . ?
N13 C43 1.361(4) . ?
N13 C42 1.366(4) . ?
N15 C51 1.358(4) . ?
N15 C52 1.365(4) . ?
N12 C41 1.299(4) . ?
N12 C42 1.374(4) . ?
N18 C62 1.364(4) . ?
N18 C63 1.355(4) . ?
N20 C71 1.360(4) . ?
N20 C72 1.357(4) . ?
N19 C71 1.386(4) . ?
N19 C70 1.289(4) . ?
C62 C66 1.404(4) . ?
C61 C68 1.466(4) . ?
C71 C75 1.403(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.374(4) . ?
C68 C80 1.387(4) . ?
C68 C69 1.392(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(4) . ?
C74 C76 1.501(4) . ?
C74 C73 1.384(4) . ?
C74 C75 1.381(4) . ?
C51 C55 1.404(4) . ?
C80 H80 0.9500 . ?
C80 C79 1.386(5) . ?
C45 C44 1.391(5) . ?
C45 C46 1.380(4) . ?
C45 C47 1.497(4) . ?
C49 C48 1.384(4) . ?
C49 C50 1.469(4) . ?
C49 C57 1.389(4) . ?
C44 H44 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.375(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.371(4) . ?
C53 C54 1.390(5) . ?
C79 H79 0.9500 . ?
C79 C78 1.397(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.372(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C73 H73 0.9500 . ?
C52 H52 0.9500 . ?
C69 C70 1.471(4) . ?
C69 C77 1.382(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(5) . ?
C60 H60 0.9500 . ?
C60 C48 1.391(4) . ?
C60 C59 1.383(5) . ?
C65 C66 1.377(4) . ?
C65 C67 1.496(4) . ?
C66 H66 0.9500 . ?
C41 C48 1.470(4) . ?
C75 H75 0.9500 . ?
C42 C46 1.406(4) . ?
C46 H46 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.391(5) . ?
C58 C57 1.379(5) . ?
C59 H59 0.9500 . ?
C57 H57 0.9500 . ?
C54 C56 1.505(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.386(5) . ?
C78 H78 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
P1 F1 1.598(7) . ?
P1 F2 1.605(8) . ?
P1 F3 1.607(7) . ?
P1 F4 1.605(7) . ?
P1 F5 1.588(6) . ?
P1 F6 1.581(5) . ?
P1 F2A 1.587(13) . ?
P1 F3A 1.607(12) . ?
P1 F6A 1.682(9) . ?
P1 F5A 1.566(10) . ?
P1 F1A 1.577(11) . ?
P1 F4A 1.523(11) . ?
P2 F7 1.594(2) . ?
P2 F8 1.588(2) . ?
P2 F9 1.564(3) . ?
P2 F10 1.567(3) . ?
P2 F11 1.589(3) . ?
P2 F12 1.605(3) . ?
O1 H1 0.8400 . ?
O1 C81 1.421(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O2 H2A 0.8702 . ?
O2 H2B 0.8700 . ?

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 N6 178.09(9) . . ?
N1 Cr1 N3 86.88(9) . . ?
N1 Cr1 N8 93.62(9) . . ?
N1 Cr1 N10 91.51(9) . . ?
N1 Cr1 N5 87.16(9) . . ?
N6 Cr1 N3 91.62(9) . . ?
N6 Cr1 N8 87.70(9) . . ?
N6 Cr1 N10 87.21(9) . . ?
N6 Cr1 N5 94.29(9) . . ?
N3 Cr1 N8 95.25(9) . . ?
N3 Cr1 N10 86.14(9) . . ?
N8 Cr1 N10 174.75(9) . . ?
N5 Cr1 N3 173.67(9) . . ?
N5 Cr1 N8 87.26(9) . . ?
N5 Cr1 N10 91.88(9) . . ?
C1 N1 Cr1 125.18(18) . . ?
C10 N1 Cr1 125.90(19) . . ?
C10 N1 C1 108.3(2) . . ?
C21 N6 Cr1 126.03(18) . . ?
C30 N6 Cr1 125.15(18) . . ?
C30 N6 C21 108.4(2) . . ?
C3 N3 Cr1 119.15(18) . . ?
C3 N3 C2 116.3(2) . . ?
C2 N3 Cr1 123.18(18) . . ?
C23 N8 Cr1 117.77(18) . . ?
C23 N8 C22 116.2(2) . . ?
C22 N8 Cr1 125.36(18) . . ?
C32 N10 Cr1 118.43(18) . . ?
C31 N10 Cr1 124.84(18) . . ?
C31 N10 C32 115.9(2) . . ?
C21 N7 C22 124.6(2) . . ?
C10 N4 C11 124.3(2) . . ?
C11 N5 Cr1 124.49(19) . . ?
C12 N5 Cr1 119.10(18) . . ?
C12 N5 C11 116.1(2) . . ?
C30 N9 C31 124.8(2) . . ?
C1 N2 C2 124.6(2) . . ?
N4 C11 C15 114.5(2) . . ?
N5 C11 N4 124.1(2) . . ?
N5 C11 C15 120.9(3) . . ?
N6 C21 C28 108.8(2) . . ?
N7 C21 N6 130.0(3) . . ?
N7 C21 C28 121.2(3) . . ?
C8 C9 C10 106.8(2) . . ?
C17 C9 C8 121.5(3) . . ?
C17 C9 C10 131.4(3) . . ?
C37 C29 C30 131.3(3) . . ?
C28 C29 C30 107.0(2) . . ?
C28 C29 C37 121.7(3) . . ?
N3 C3 H3 118.0 . . ?
N3 C3 C4 124.1(3) . . ?
C4 C3 H3 118.0 . . ?
C11 C15 H15 119.0 . . ?
C14 C15 C11 122.1(3) . . ?
C14 C15 H15 119.0 . . ?
N8 C23 H23 117.8 . . ?
N8 C23 C24 124.4(3) . . ?
C24 C23 H23 117.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C9 C8 C1 107.1(2) . . ?
C20 C8 C9 121.4(3) . . ?
C20 C8 C1 131.4(3) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C22 122.0(3) . . ?
C22 C26 H26 119.0 . . ?
N6 C30 C29 108.7(2) . . ?
N9 C30 N6 130.0(3) . . ?
N9 C30 C29 121.3(3) . . ?
N5 C12 C13 124.5(3) . . ?
N5 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
C26 C25 C24 116.4(3) . . ?
C26 C25 C27 122.1(3) . . ?
C24 C25 C27 121.5(3) . . ?
C6 C5 C7 121.5(3) . . ?
C6 C5 C4 116.2(3) . . ?
C4 C5 C7 122.3(3) . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C39 C40 H40 121.3 . . ?
C39 C40 C28 117.3(3) . . ?
C28 C40 H40 121.3 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C31 121.8(3) . . ?
C31 C35 H35 119.1 . . ?
N10 C32 H32 117.7 . . ?
N10 C32 C33 124.5(3) . . ?
C33 C32 H32 117.7 . . ?
C40 C39 H39 119.2 . . ?
C40 C39 C38 121.5(3) . . ?
C38 C39 H39 119.2 . . ?
C35 C34 C36 122.7(3) . . ?
C35 C34 C33 116.1(3) . . ?
C33 C34 C36 121.3(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(3) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
C29 C37 H37 121.4 . . ?
C38 C37 C29 117.2(3) . . ?
C38 C37 H37 121.4 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C20 H20 121.3 . . ?
C19 C20 C8 117.4(3) . . ?
C19 C20 H20 121.3 . . ?
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 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.1(3) . . ?
C37 C38 H38 119.4 . . ?
N8 C22 N7 124.6(2) . . ?
N8 C22 C26 121.1(3) . . ?
N7 C22 C26 114.3(2) . . ?
N1 C1 C8 108.8(2) . . ?
N2 C1 N1 128.9(3) . . ?
N2 C1 C8 122.3(2) . . ?
N3 C2 N2 124.2(2) . . ?
N3 C2 C6 121.1(3) . . ?
N2 C2 C6 114.6(3) . . ?
N1 C10 C9 108.9(2) . . ?
N4 C10 N1 128.9(3) . . ?
N4 C10 C9 122.0(3) . . ?
C29 C28 C21 106.9(2) . . ?
C29 C28 C40 121.2(3) . . ?
C40 C28 C21 131.9(3) . . ?
C5 C6 C2 122.1(3) . . ?
C5 C6 H6 119.0 . . ?
C2 C6 H6 119.0 . . ?
N10 C31 N9 123.8(2) . . ?
N10 C31 C35 121.7(3) . . ?
N9 C31 C35 114.4(2) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C15 C14 C13 116.4(3) . . ?
C15 C14 C16 121.3(3) . . ?
C13 C14 C16 122.3(3) . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C9 C17 H17 121.5 . . ?
C18 C17 C9 117.0(3) . . ?
C18 C17 H17 121.5 . . ?
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 . . ?
N11 Cr2 N13 87.65(10) . . ?
N11 Cr2 N15 88.49(10) . . ?
N11 Cr2 N18 91.64(10) . . ?
N11 Cr2 N20 93.01(10) . . ?
N16 Cr2 N11 178.15(10) . . ?
N16 Cr2 N13 90.98(10) . . ?
N16 Cr2 N15 92.90(10) . . ?
N16 Cr2 N18 87.18(10) . . ?
N16 Cr2 N20 88.24(10) . . ?
N15 Cr2 N13 176.07(10) . . ?
N15 Cr2 N18 88.59(9) . . ?
N18 Cr2 N13 92.25(9) . . ?
N20 Cr2 N13 90.45(9) . . ?
N20 Cr2 N15 89.02(9) . . ?
N20 Cr2 N18 174.72(10) . . ?
C41 N11 Cr2 126.54(19) . . ?
C41 N11 C50 108.3(2) . . ?
C50 N11 Cr2 125.1(2) . . ?
C61 N16 Cr2 125.6(2) . . ?
C70 N16 Cr2 125.87(19) . . ?
C70 N16 C61 108.2(2) . . ?
C61 N17 C62 124.8(3) . . ?
C50 N14 C51 125.4(3) . . ?
C43 N13 Cr2 118.10(19) . . ?
C43 N13 C42 116.4(2) . . ?
C42 N13 Cr2 125.38(19) . . ?
C51 N15 Cr2 126.0(2) . . ?
C51 N15 C52 116.5(3) . . ?
C52 N15 Cr2 117.5(2) . . ?
C41 N12 C42 124.8(3) . . ?
C62 N18 Cr2 125.3(2) . . ?
C63 N18 Cr2 118.1(2) . . ?
C63 N18 C62 116.5(2) . . ?
C71 N20 Cr2 125.27(19) . . ?
C72 N20 Cr2 117.9(2) . . ?
C72 N20 C71 116.6(2) . . ?
C70 N19 C71 125.0(3) . . ?
N17 C62 C66 114.9(3) . . ?
N18 C62 N17 124.4(3) . . ?
N18 C62 C66 120.6(3) . . ?
N16 C61 C68 108.9(2) . . ?
N17 C61 N16 129.1(3) . . ?
N17 C61 C68 122.0(3) . . ?
N20 C71 N19 124.7(2) . . ?
N20 C71 C75 121.5(3) . . ?
N19 C71 C75 113.7(3) . . ?
N20 C72 H72 118.0 . . ?
N20 C72 C73 123.9(3) . . ?
C73 C72 H72 118.0 . . ?
C80 C68 C61 132.0(3) . . ?
C80 C68 C69 120.9(3) . . ?
C69 C68 C61 107.0(3) . . ?
N13 C43 H43 117.6 . . ?
N13 C43 C44 124.8(3) . . ?
C44 C43 H43 117.6 . . ?
C73 C74 C76 120.9(3) . . ?
C75 C74 C76 121.9(3) . . ?
C75 C74 C73 117.2(3) . . ?
N14 C51 C55 114.5(3) . . ?
N15 C51 N14 124.5(3) . . ?
N15 C51 C55 121.0(3) . . ?
C68 C80 H80 121.4 . . ?
C79 C80 C68 117.3(3) . . ?
C79 C80 H80 121.4 . . ?
C44 C45 C47 121.1(3) . . ?
C46 C45 C44 116.1(3) . . ?
C46 C45 C47 122.7(3) . . ?
C48 C49 C50 107.2(3) . . ?
C48 C49 C57 121.4(3) . . ?
C57 C49 C50 131.5(3) . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
N18 C63 H63 117.8 . . ?
N18 C63 C64 124.3(3) . . ?
C64 C63 H63 117.8 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
C80 C79 H79 119.2 . . ?
C80 C79 C78 121.6(3) . . ?
C78 C79 H79 119.2 . . ?
C51 C55 H55 119.2 . . ?
C54 C55 C51 121.6(3) . . ?
C54 C55 H55 119.2 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C73 C74 119.9(3) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
N15 C52 C53 124.2(3) . . ?
N15 C52 H52 117.9 . . ?
C53 C52 H52 117.9 . . ?
C68 C69 C70 106.9(3) . . ?
C77 C69 C68 121.9(3) . . ?
C77 C69 C70 131.1(3) . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.7(3) . . ?
C65 C64 H64 120.2 . . ?
C48 C60 H60 121.3 . . ?
C59 C60 H60 121.3 . . ?
C59 C60 C48 117.4(3) . . ?
C64 C65 C67 121.6(3) . . ?
C66 C65 C64 116.4(3) . . ?
C66 C65 C67 122.0(3) . . ?
N16 C70 C69 108.9(2) . . ?
N19 C70 N16 129.3(3) . . ?
N19 C70 C69 121.8(3) . . ?
C62 C66 H66 119.0 . . ?
C65 C66 C62 122.1(3) . . ?
C65 C66 H66 119.0 . . ?
N11 C41 C48 108.8(2) . . ?
N12 C41 N11 129.5(3) . . ?
N12 C41 C48 121.7(3) . . ?
C49 C48 C60 121.2(3) . . ?
C49 C48 C41 107.1(3) . . ?
C60 C48 C41 131.6(3) . . ?
C71 C75 H75 119.6 . . ?
C74 C75 C71 120.8(3) . . ?
C74 C75 H75 119.6 . . ?
N13 C42 N12 125.1(3) . . ?
N13 C42 C46 120.1(3) . . ?
N12 C42 C46 114.8(3) . . ?
N11 C50 C49 108.5(3) . . ?
N14 C50 N11 130.0(3) . . ?
N14 C50 C49 121.5(3) . . ?
C45 C46 C42 122.6(3) . . ?
C45 C46 H46 118.7 . . ?
C42 C46 H46 118.7 . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C57 C58 C59 121.5(3) . . ?
C60 C59 C58 121.2(3) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C49 C57 H57 121.3 . . ?
C58 C57 C49 117.3(3) . . ?
C58 C57 H57 121.3 . . ?
C53 C54 C56 120.7(3) . . ?
C55 C54 C53 117.2(3) . . ?
C55 C54 C56 122.1(3) . . ?
C69 C77 H77 121.4 . . ?
C69 C77 C78 117.2(3) . . ?
C78 C77 H77 121.4 . . ?
C79 C78 H78 119.5 . . ?
C77 C78 C79 121.0(3) . . ?
C77 C78 H78 119.5 . . ?
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 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F1 P1 F2 176.4(9) . . ?
F1 P1 F3 86.3(7) . . ?
F1 P1 F4 89.4(4) . . ?
F2 P1 F3 90.6(11) . . ?
F2 P1 F4 88.7(6) . . ?
F4 P1 F3 88.1(4) . . ?
F5 P1 F1 94.6(5) . . ?
F5 P1 F2 88.5(10) . . ?
F5 P1 F3 178.9(7) . . ?
F5 P1 F4 92.4(4) . . ?
F6 P1 F1 88.6(3) . . ?
F6 P1 F2 93.4(5) . . ?
F6 P1 F3 91.7(3) . . ?
F6 P1 F4 177.9(4) . . ?
F6 P1 F5 87.8(3) . . ?
F2A P1 F3A 86.9(17) . . ?
F2A P1 F6A 85.8(10) . . ?
F3A P1 F6A 84.4(7) . . ?
F5A P1 F2A 90.6(15) . . ?
F5A P1 F3A 170.3(9) . . ?
F5A P1 F6A 86.1(6) . . ?
F5A P1 F1A 88.8(8) . . ?
F1A P1 F2A 173.7(11) . . ?
F1A P1 F3A 92.7(11) . . ?
F1A P1 F6A 87.9(6) . . ?
F4A P1 F2A 87.1(11) . . ?
F4A P1 F3A 89.3(8) . . ?
F4A P1 F6A 170.8(5) . . ?
F4A P1 F5A 99.9(7) . . ?
F4A P1 F1A 99.2(7) . . ?
F7 P2 F12 89.44(15) . . ?
F8 P2 F7 179.43(15) . . ?
F8 P2 F11 90.39(14) . . ?
F8 P2 F12 90.57(15) . . ?
F9 P2 F7 88.85(14) . . ?
F9 P2 F8 90.58(14) . . ?
F9 P2 F10 177.1(2) . . ?
F9 P2 F11 92.10(19) . . ?
F9 P2 F12 88.3(2) . . ?
F10 P2 F7 89.90(14) . . ?
F10 P2 F8 90.67(14) . . ?
F10 P2 F11 90.48(18) . . ?
F10 P2 F12 89.1(2) . . ?
F11 P2 F7 89.60(13) . . ?
F11 P2 F12 178.95(18) . . ?
C81 O1 H1 109.5 . . ?
O1 C81 H81A 109.5 . . ?
O1 C81 H81B 109.5 . . ?
O1 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H2A O2 H2B 104.5 . . ?

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 N2 -6.1(4) . . . . ?
Cr1 N1 C1 C8 171.33(18) . . . . ?
Cr1 N1 C10 N4 2.7(4) . . . . ?
Cr1 N1 C10 C9 -172.49(18) . . . . ?
Cr1 N6 C21 N7 2.3(4) . . . . ?
Cr1 N6 C21 C28 -175.91(18) . . . . ?
Cr1 N6 C30 N9 -4.9(4) . . . . ?
Cr1 N6 C30 C29 174.73(18) . . . . ?
Cr1 N3 C3 C4 163.0(2) . . . . ?
Cr1 N3 C2 N2 23.8(4) . . . . ?
Cr1 N3 C2 C6 -160.0(2) . . . . ?
Cr1 N8 C23 C24 166.6(2) . . . . ?
Cr1 N8 C22 N7 15.1(4) . . . . ?
Cr1 N8 C22 C26 -166.7(2) . . . . ?
Cr1 N10 C32 C33 166.7(2) . . . . ?
Cr1 N10 C31 N9 18.0(4) . . . . ?
Cr1 N10 C31 C35 -164.8(2) . . . . ?
Cr1 N5 C11 N4 20.6(4) . . . . ?
Cr1 N5 C11 C15 -167.2(2) . . . . ?
Cr1 N5 C12 C13 171.4(2) . . . . ?
N6 C21 C28 C29 3.2(3) . . . . ?
N6 C21 C28 C40 -177.6(3) . . . . ?
N3 C3 C4 C5 -1.4(5) . . . . ?
N3 C2 C6 C5 -3.7(4) . . . . ?
N8 C23 C24 C25 2.0(5) . . . . ?
N10 C32 C33 C34 -0.4(4) . . . . ?
N7 C21 C28 C29 -175.2(3) . . . . ?
N7 C21 C28 C40 3.9(5) . . . . ?
N4 C11 C15 C14 167.4(3) . . . . ?
N5 C11 C15 C14 -5.5(4) . . . . ?
N2 C2 C6 C5 172.8(3) . . . . ?
C11 N4 C10 N1 -14.6(5) . . . . ?
C11 N4 C10 C9 160.1(3) . . . . ?
C11 N5 C12 C13 -2.1(4) . . . . ?
C11 C15 C14 C13 0.9(4) . . . . ?
C11 C15 C14 C16 -177.0(3) . . . . ?
C21 N6 C30 N9 -177.9(3) . . . . ?
C21 N6 C30 C29 1.8(3) . . . . ?
C21 N7 C22 N8 -3.5(4) . . . . ?
C21 N7 C22 C26 178.2(3) . . . . ?
C9 C8 C20 C19 -1.2(4) . . . . ?
C9 C8 C1 N1 1.6(3) . . . . ?
C9 C8 C1 N2 179.2(3) . . . . ?
C29 C37 C38 C39 0.7(5) . . . . ?
C3 N3 C2 N2 -169.7(3) . . . . ?
C3 N3 C2 C6 6.5(4) . . . . ?
C23 N8 C22 N7 -174.7(3) . . . . ?
C23 N8 C22 C26 3.4(4) . . . . ?
C8 C9 C10 N1 1.8(3) . . . . ?
C8 C9 C10 N4 -173.9(3) . . . . ?
C8 C9 C17 C18 -1.2(4) . . . . ?
C26 C25 C24 C23 1.2(4) . . . . ?
C30 N6 C21 N7 175.2(3) . . . . ?
C30 N6 C21 C28 -3.0(3) . . . . ?
C30 N9 C31 N10 0.3(5) . . . . ?
C30 N9 C31 C35 -177.1(3) . . . . ?
C30 C29 C37 C38 -178.5(3) . . . . ?
C30 C29 C28 C21 -2.0(3) . . . . ?
C30 C29 C28 C40 178.7(3) . . . . ?
C12 N5 C11 N4 -166.3(3) . . . . ?
C12 N5 C11 C15 5.9(4) . . . . ?
C12 C13 C14 C15 2.9(4) . . . . ?
C12 C13 C14 C16 -179.3(3) . . . . ?
C25 C26 C22 N8 -0.4(4) . . . . ?
C25 C26 C22 N7 178.0(3) . . . . ?
C40 C39 C38 C37 0.1(5) . . . . ?
C35 C34 C33 C32 3.1(4) . . . . ?
C32 N10 C31 N9 -172.5(3) . . . . ?
C32 N10 C31 C35 4.7(4) . . . . ?
C39 C40 C28 C21 -179.0(3) . . . . ?
C39 C40 C28 C29 0.1(4) . . . . ?
C34 C35 C31 N10 -2.1(4) . . . . ?
C34 C35 C31 N9 175.3(3) . . . . ?
C18 C19 C20 C8 0.1(4) . . . . ?
C37 C29 C30 N6 177.9(3) . . . . ?
C37 C29 C30 N9 -2.4(5) . . . . ?
C37 C29 C28 C21 -180.0(3) . . . . ?
C37 C29 C28 C40 0.8(4) . . . . ?
C19 C18 C17 C9 0.0(4) . . . . ?
C7 C5 C6 C2 178.7(3) . . . . ?
C7 C5 C4 C3 -176.3(3) . . . . ?
C20 C8 C1 N1 -176.5(3) . . . . ?
C20 C8 C1 N2 1.2(5) . . . . ?
C36 C34 C33 C32 -178.2(3) . . . . ?
C22 N8 C23 C24 -4.3(4) . . . . ?
C22 N7 C21 N6 -6.2(5) . . . . ?
C22 N7 C21 C28 171.8(3) . . . . ?
C22 C26 C25 C24 -2.0(4) . . . . ?
C22 C26 C25 C27 -179.8(3) . . . . ?
C1 N1 C10 N4 174.5(3) . . . . ?
C1 N1 C10 C9 -0.8(3) . . . . ?
C1 N2 C2 N3 -0.4(5) . . . . ?
C1 N2 C2 C6 -176.8(3) . . . . ?
C1 C8 C20 C19 176.5(3) . . . . ?
C2 N3 C3 C4 -4.1(4) . . . . ?
C2 N2 C1 N1 -10.0(5) . . . . ?
C2 N2 C1 C8 172.8(3) . . . . ?
C10 N1 C1 N2 -177.9(3) . . . . ?
C10 N1 C1 C8 -0.5(3) . . . . ?
C10 N4 C11 N5 1.4(4) . . . . ?
C10 N4 C11 C15 -171.3(3) . . . . ?
C10 C9 C8 C20 176.3(3) . . . . ?
C10 C9 C8 C1 -2.0(3) . . . . ?
C10 C9 C17 C18 -174.1(3) . . . . ?
C28 C29 C30 N6 0.2(3) . . . . ?
C28 C29 C30 N9 179.9(3) . . . . ?
C28 C29 C37 C38 -1.1(4) . . . . ?
C28 C40 C39 C38 -0.5(4) . . . . ?
C6 C5 C4 C3 4.3(4) . . . . ?
C31 N10 C32 C33 -3.5(4) . . . . ?
C31 N9 C30 N6 -8.0(5) . . . . ?
C31 N9 C30 C29 172.4(3) . . . . ?
C31 C35 C34 C36 179.4(3) . . . . ?
C31 C35 C34 C33 -1.9(4) . . . . ?
C4 C5 C6 C2 -1.9(4) . . . . ?
C14 C13 C12 N5 -2.4(5) . . . . ?
C17 C9 C8 C20 1.8(4) . . . . ?
C17 C9 C8 C1 -176.4(3) . . . . ?
C17 C9 C10 N1 175.5(3) . . . . ?
C17 C9 C10 N4 -0.2(5) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C27 C25 C24 C23 179.1(3) . . . . ?
Cr2 N11 C41 N12 -0.4(4) . . . . ?
Cr2 N11 C41 C48 179.08(18) . . . . ?
Cr2 N11 C50 N14 3.5(4) . . . . ?
Cr2 N11 C50 C49 -177.98(19) . . . . ?
Cr2 N16 C61 N17 6.7(4) . . . . ?
Cr2 N16 C61 C68 -173.95(19) . . . . ?
Cr2 N16 C70 N19 -2.2(4) . . . . ?
Cr2 N16 C70 C69 175.70(19) . . . . ?
Cr2 N13 C43 C44 -171.0(2) . . . . ?
Cr2 N13 C42 N12 -10.7(4) . . . . ?
Cr2 N13 C42 C46 170.6(2) . . . . ?
Cr2 N15 C51 N14 -5.8(4) . . . . ?
Cr2 N15 C51 C55 176.1(2) . . . . ?
Cr2 N15 C52 C53 -177.5(2) . . . . ?
Cr2 N18 C62 N17 -12.3(4) . . . . ?
Cr2 N18 C62 C66 171.2(2) . . . . ?
Cr2 N18 C63 C64 -174.1(2) . . . . ?
Cr2 N20 C71 N19 -13.2(4) . . . . ?
Cr2 N20 C71 C75 170.7(2) . . . . ?
Cr2 N20 C72 C73 -172.2(2) . . . . ?
N11 C41 C48 C49 -1.3(3) . . . . ?
N11 C41 C48 C60 -179.6(3) . . . . ?
N16 C61 C68 C80 -179.8(3) . . . . ?
N16 C61 C68 C69 -1.8(3) . . . . ?
N17 C62 C66 C65 -172.3(3) . . . . ?
N17 C61 C68 C80 -0.4(5) . . . . ?
N17 C61 C68 C69 177.7(3) . . . . ?
N14 C51 C55 C54 -176.5(3) . . . . ?
N13 C43 C44 C45 -1.1(5) . . . . ?
N13 C42 C46 C45 1.4(5) . . . . ?
N15 C51 C55 C54 1.8(5) . . . . ?
N12 C41 C48 C49 178.2(3) . . . . ?
N12 C41 C48 C60 -0.1(5) . . . . ?
N12 C42 C46 C45 -177.4(3) . . . . ?
N18 C62 C66 C65 4.5(4) . . . . ?
N18 C63 C64 C65 1.3(5) . . . . ?
N20 C71 C75 C74 1.3(4) . . . . ?
N20 C72 C73 C74 0.9(5) . . . . ?
N19 C71 C75 C74 -175.2(3) . . . . ?
C62 N17 C61 N16 8.7(5) . . . . ?
C62 N17 C61 C68 -170.6(3) . . . . ?
C62 N18 C63 C64 4.0(4) . . . . ?
C61 N16 C70 N19 -176.0(3) . . . . ?
C61 N16 C70 C69 1.9(3) . . . . ?
C61 N17 C62 N18 -5.1(4) . . . . ?
C61 N17 C62 C66 171.6(3) . . . . ?
C61 C68 C80 C79 177.4(3) . . . . ?
C61 C68 C69 C70 2.8(3) . . . . ?
C61 C68 C69 C77 -177.9(3) . . . . ?
C71 N20 C72 C73 2.4(4) . . . . ?
C71 N19 C70 N16 7.4(5) . . . . ?
C71 N19 C70 C69 -170.3(3) . . . . ?
C72 N20 C71 N19 172.6(3) . . . . ?
C72 N20 C71 C75 -3.5(4) . . . . ?
C68 C80 C79 C78 -0.3(5) . . . . ?
C68 C69 C70 N16 -3.0(3) . . . . ?
C68 C69 C70 N19 175.1(3) . . . . ?
C68 C69 C77 C78 0.3(5) . . . . ?
C43 N13 C42 N12 173.9(3) . . . . ?
C43 N13 C42 C46 -4.8(4) . . . . ?
C51 N14 C50 N11 1.5(5) . . . . ?
C51 N14 C50 C49 -176.8(3) . . . . ?
C51 N15 C52 C53 1.1(4) . . . . ?
C51 C55 C54 C53 0.2(5) . . . . ?
C51 C55 C54 C56 179.3(3) . . . . ?
C80 C68 C69 C70 -178.9(3) . . . . ?
C80 C68 C69 C77 0.5(5) . . . . ?
C80 C79 C78 C77 1.0(5) . . . . ?
C44 C45 C46 C42 2.3(5) . . . . ?
C63 N18 C62 N17 169.7(3) . . . . ?
C63 N18 C62 C66 -6.7(4) . . . . ?
C63 C64 C65 C66 -3.7(5) . . . . ?
C63 C64 C65 C67 178.0(3) . . . . ?
C76 C74 C73 C72 176.4(3) . . . . ?
C76 C74 C75 C71 -177.4(3) . . . . ?
C73 C74 C75 C71 2.1(4) . . . . ?
C52 N15 C51 N14 175.8(3) . . . . ?
C52 N15 C51 C55 -2.4(4) . . . . ?
C52 C53 C54 C55 -1.5(5) . . . . ?
C52 C53 C54 C56 179.4(3) . . . . ?
C69 C68 C80 C79 -0.5(5) . . . . ?
C69 C77 C78 C79 -1.0(5) . . . . ?
C64 C65 C66 C62 1.0(4) . . . . ?
C70 N16 C61 N17 -179.5(3) . . . . ?
C70 N16 C61 C68 -0.1(3) . . . . ?
C70 N19 C71 N20 1.2(5) . . . . ?
C70 N19 C71 C75 177.6(3) . . . . ?
C70 C69 C77 C78 179.4(3) . . . . ?
C41 N11 C50 N14 -177.5(3) . . . . ?
C41 N11 C50 C49 1.0(3) . . . . ?
C41 N12 C42 N13 1.3(5) . . . . ?
C41 N12 C42 C46 -179.9(3) . . . . ?
C48 C49 C50 N11 -1.8(3) . . . . ?
C48 C49 C50 N14 176.9(3) . . . . ?
C48 C49 C57 C58 -0.1(5) . . . . ?
C48 C60 C59 C58 0.6(5) . . . . ?
C75 C74 C73 C72 -3.2(4) . . . . ?
C42 N13 C43 C44 4.8(4) . . . . ?
C42 N12 C41 N11 4.9(5) . . . . ?
C42 N12 C41 C48 -174.5(3) . . . . ?
C50 N11 C41 N12 -179.3(3) . . . . ?
C50 N11 C41 C48 0.1(3) . . . . ?
C50 N14 C51 N15 -0.1(5) . . . . ?
C50 N14 C51 C55 178.1(3) . . . . ?
C50 C49 C48 C60 -179.7(3) . . . . ?
C50 C49 C48 C41 1.8(3) . . . . ?
C50 C49 C57 C58 -179.7(3) . . . . ?
C46 C45 C44 C43 -2.5(4) . . . . ?
C59 C60 C48 C49 -0.9(4) . . . . ?
C59 C60 C48 C41 177.2(3) . . . . ?
C59 C58 C57 C49 -0.1(5) . . . . ?
C57 C49 C48 C60 0.7(5) . . . . ?
C57 C49 C48 C41 -177.9(3) . . . . ?
C57 C49 C50 N11 177.8(3) . . . . ?
C57 C49 C50 N14 -3.5(5) . . . . ?
C57 C58 C59 C60 -0.1(5) . . . . ?
C54 C53 C52 N15 0.9(5) . . . . ?
C77 C69 C70 N16 177.8(3) . . . . ?
C77 C69 C70 N19 -4.1(5) . . . . ?
C47 C45 C44 C43 178.4(3) . . . . ?
C47 C45 C46 C42 -178.6(3) . . . . ?
C67 C65 C66 C62 179.2(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 310Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.625[CH3OH] per Unit Cell 
which account for 90 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 154.6 41.5 '2.5 CH3OH'
2 0.500 0.500 0.000 154.6 41.5 '2.5 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cxy3021_0m
_database_code_depnum_ccdc_archive 'CCDC 2191176'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;SUSTech
China
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Cr N10, F6 P'
_chemical_formula_sum            'C36 H24 Cr F6 N10 P'
_chemical_formula_weight         793.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   12.2442(12)
_cell_length_b                   32.934(3)
_cell_length_c                   8.7564(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3531.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7325
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.00
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.353
_exptl_absorpt_coefficient_mu    3.755
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1500 before and 0.0999 after correction. The Ratio of minimum to maximum transmission is 0.6382. 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    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14739
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        59.478
_diffrn_reflns_theta_max         59.478
_diffrn_reflns_theta_min         2.683
_diffrn_ambient_temperature      100.0
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2218
_reflns_number_total             2547
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.1936
_refine_ls_restrained_S_all      1.178
_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)+163.6537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4354
_refine_ls_wR_factor_ref         0.4383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_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 0.500000 0.36297(11) 0.250000 0.0429(12) Uani 1 2 d S T P . .
P1 P 1.000000 0.3591(2) 0.250000 0.064(2) Uani 1 2 d S T P . .
N1 N 0.4281(12) 0.3159(4) 0.1245(14) 0.037(3) Uani 1 1 d . . . . .
C1 C 0.4755(11) 0.2927(4) 0.0207(16) 0.025(3) Uani 1 1 d . U . . .
N2 N 0.5719(14) 0.3048(4) -0.0565(15) 0.050(4) Uani 1 1 d . . . . .
C2 C 0.6262(16) 0.3389(5) -0.032(2) 0.047(5) Uani 1 1 d . . . . .
N3 N 0.6158(14) 0.3650(4) 0.0895(15) 0.051(4) Uani 1 1 d . . . . .
C3 C 0.6811(17) 0.3981(5) 0.0637(18) 0.051(5) Uani 1 1 d . . . . .
N4 N 0.7006(14) 0.4297(4) 0.1482(16) 0.050(4) Uani 1 1 d . . . . .
C4 C 0.6624(19) 0.4342(5) 0.2962(19) 0.054(5) Uani 1 1 d . . . . .
N5 N 0.5944(13) 0.4079(4) 0.3637(15) 0.044(4) Uani 1 1 d . . . . .
C5 C 0.5697(15) 0.4136(5) 0.5163(18) 0.043(4) Uani 1 1 d . . . . .
H5 H 0.523190 0.394628 0.565984 0.051 Uiso 1 1 calc R . . . .
C6 C 0.6103(16) 0.4457(5) 0.598(2) 0.051(5) Uani 1 1 d . . . . .
H6 H 0.592930 0.448715 0.703355 0.062 Uiso 1 1 calc R . . . .
C7 C 0.678(2) 0.4740(5) 0.525(2) 0.064(6) Uani 1 1 d . . . . .
H7 H 0.706141 0.496892 0.577881 0.077 Uiso 1 1 calc R . . . .
C8 C 0.702(2) 0.4675(6) 0.373(2) 0.084(9) Uani 1 1 d . . . . .
H8 H 0.746608 0.486494 0.320603 0.101 Uiso 1 1 calc R . . . .
C9 C 0.7317(13) 0.3914(5) -0.0837(18) 0.036(4) Uani 1 1 d . U . . .
C10 C 0.8152(14) 0.4145(7) -0.159(2) 0.061(6) Uani 1 1 d . . . . .
H10 H 0.840526 0.439277 -0.116055 0.073 Uiso 1 1 calc R . . . .
C11 C 0.8594(15) 0.3999(6) -0.2983(18) 0.051(5) Uani 1 1 d . . . . .
H11 H 0.913777 0.414943 -0.351090 0.061 Uiso 1 1 calc R . . . .
C12 C 0.822(2) 0.3630(7) -0.356(2) 0.076(7) Uani 1 1 d . . . . .
H12 H 0.848593 0.353606 -0.451880 0.091 Uiso 1 1 calc R . . . .
C13 C 0.7454(19) 0.3396(6) -0.278(2) 0.060(5) Uani 1 1 d . . . . .
H13 H 0.719730 0.314483 -0.316984 0.072 Uiso 1 1 calc R . . . .
C14 C 0.7091(14) 0.3546(5) -0.1398(19) 0.045(5) Uani 1 1 d . . . . .
C15 C 0.4422(19) 0.2540(5) -0.020(2) 0.062(6) Uani 1 1 d . . . . .
H15 H 0.486108 0.237086 -0.083246 0.074 Uiso 1 1 calc R . . . .
C16 C 0.3459(19) 0.2415(6) 0.032(2) 0.059(6) Uani 1 1 d . . . . .
H16 H 0.320464 0.215267 0.004301 0.070 Uiso 1 1 calc R . . . .
C17 C 0.2808(14) 0.2655(5) 0.128(2) 0.042(4) Uani 1 1 d . . . . .
H17 H 0.210312 0.257609 0.162127 0.051 Uiso 1 1 calc R . . . .
C18 C 0.3302(16) 0.3027(5) 0.1681(19) 0.047(5) Uani 1 1 d . . . . .
H18 H 0.289351 0.320120 0.233015 0.057 Uiso 1 1 calc R . . . .
F1 F 0.9172(19) 0.3905(5) 0.303(2) 0.179(11) Uani 1 1 d . . . . .
F2 F 1.0427(16) 0.3551(7) 0.4149(18) 0.153(8) Uani 1 1 d . . . . .
F3 F 0.9154(14) 0.3239(5) 0.2989(17) 0.111(5) Uani 1 1 d . . . . .


_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 2.095(14) 3_655 ?
Cr1 N1 2.095(13) . ?
Cr1 N3 1.997(15) . ?
Cr1 N3 1.997(15) 3_655 ?
Cr1 N5 2.125(14) . ?
Cr1 N5 2.125(14) 3_655 ?
P1 F1 1.521(14) 3_755 ?
P1 F1 1.521(14) . ?
P1 F2 1.542(16) . ?
P1 F2 1.542(16) 3_755 ?
P1 F3 1.613(16) . ?
P1 F3 1.613(16) 3_755 ?
N1 C1 1.321(19) . ?
N1 C18 1.33(2) . ?
C1 N2 1.42(2) . ?
C1 C15 1.39(2) . ?
N2 C2 1.32(2) . ?
C2 N3 1.37(2) . ?
C2 C14 1.48(2) . ?
N3 C3 1.37(2) . ?
C3 N4 1.30(2) . ?
C3 C9 1.45(2) . ?
N4 C4 1.39(2) . ?
C4 N5 1.34(2) . ?
C4 C8 1.38(3) . ?
N5 C5 1.38(2) . ?
C5 C6 1.37(2) . ?
C6 C7 1.40(3) . ?
C7 C8 1.38(3) . ?
C9 C10 1.43(2) . ?
C9 C14 1.34(2) . ?
C10 C11 1.42(3) . ?
C11 C12 1.40(3) . ?
C12 C13 1.39(3) . ?
C13 C14 1.38(2) . ?
C15 C16 1.33(3) . ?
C16 C17 1.40(3) . ?
C17 C18 1.41(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N1 84.5(7) . 3_655 ?
N1 Cr1 N5 92.3(5) . 3_655 ?
N1 Cr1 N5 171.8(6) . . ?
N1 Cr1 N5 92.3(5) 3_655 . ?
N1 Cr1 N5 171.8(6) 3_655 3_655 ?
N3 Cr1 N1 87.4(5) 3_655 3_655 ?
N3 Cr1 N1 95.5(6) 3_655 . ?
N3 Cr1 N1 87.4(5) . . ?
N3 Cr1 N1 95.5(6) . 3_655 ?
N3 Cr1 N3 176.1(8) 3_655 . ?
N3 Cr1 N5 91.9(6) . 3_655 ?
N3 Cr1 N5 85.4(6) . . ?
N3 Cr1 N5 91.9(6) 3_655 . ?
N3 Cr1 N5 85.4(6) 3_655 3_655 ?
N5 Cr1 N5 91.8(8) 3_655 . ?
F1 P1 F1 94.3(15) 3_755 . ?
F1 P1 F2 90.0(11) . . ?
F1 P1 F2 96.8(12) 3_755 . ?
F1 P1 F2 90.0(11) 3_755 3_755 ?
F1 P1 F2 96.8(12) . 3_755 ?
F1 P1 F3 176.5(9) 3_755 . ?
F1 P1 F3 176.5(9) . 3_755 ?
F1 P1 F3 88.9(9) 3_755 3_755 ?
F1 P1 F3 88.9(9) . . ?
F2 P1 F2 170.1(19) 3_755 . ?
F2 P1 F3 84.7(10) 3_755 3_755 ?
F2 P1 F3 88.2(11) 3_755 . ?
F2 P1 F3 88.2(11) . 3_755 ?
F2 P1 F3 84.7(10) . . ?
F3 P1 F3 88.0(12) . 3_755 ?
C1 N1 Cr1 127.1(11) . . ?
C1 N1 C18 113.8(14) . . ?
C18 N1 Cr1 118.0(11) . . ?
N1 C1 N2 122.1(13) . . ?
N1 C1 C15 125.5(15) . . ?
C15 C1 N2 112.4(14) . . ?
C2 N2 C1 125.5(14) . . ?
N2 C2 N3 127.6(17) . . ?
N2 C2 C14 122.6(16) . . ?
N3 C2 C14 109.8(16) . . ?
C2 N3 Cr1 126.1(12) . . ?
C3 N3 Cr1 123.9(12) . . ?
C3 N3 C2 108.4(15) . . ?
N3 C3 C9 106.0(15) . . ?
N4 C3 N3 130.5(17) . . ?
N4 C3 C9 123.5(17) . . ?
C3 N4 C4 123.9(17) . . ?
N5 C4 N4 123.6(17) . . ?
N5 C4 C8 121.2(17) . . ?
C8 C4 N4 115.2(19) . . ?
C4 N5 Cr1 125.6(11) . . ?
C4 N5 C5 118.4(15) . . ?
C5 N5 Cr1 115.3(12) . . ?
C6 C5 N5 122.0(17) . . ?
C5 C6 C7 119.2(17) . . ?
C8 C7 C6 117.7(17) . . ?
C7 C8 C4 121(2) . . ?
C10 C9 C3 129.3(17) . . ?
C14 C9 C3 112.1(15) . . ?
C14 C9 C10 117.3(16) . . ?
C11 C10 C9 119(2) . . ?
C12 C11 C10 118.8(18) . . ?
C13 C12 C11 121.5(17) . . ?
C14 C13 C12 116.9(19) . . ?
C9 C14 C2 103.0(15) . . ?
C9 C14 C13 125.4(17) . . ?
C13 C14 C2 130.9(18) . . ?
C16 C15 C1 117.1(17) . . ?
C15 C16 C17 122.4(18) . . ?
C16 C17 C18 113.3(17) . . ?
N1 C18 C17 126.7(16) . . ?

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 N2 -21(2) . . . . ?
Cr1 N1 C1 C15 155.4(15) . . . . ?
Cr1 N1 C18 C17 -162.0(14) . . . . ?
Cr1 N3 C3 N4 16(3) . . . . ?
Cr1 N3 C3 C9 -165.2(11) . . . . ?
Cr1 N5 C5 C6 -169.1(14) . . . . ?
N1 C1 N2 C2 2(2) . . . . ?
N1 C1 C15 C16 10(3) . . . . ?
C1 N1 C18 C17 7(2) . . . . ?
C1 N2 C2 N3 14(3) . . . . ?
C1 N2 C2 C14 -164.6(15) . . . . ?
C1 C15 C16 C17 -1(3) . . . . ?
N2 C1 C15 C16 -172.6(16) . . . . ?
N2 C2 N3 Cr1 -9(3) . . . . ?
N2 C2 N3 C3 -175.2(18) . . . . ?
N2 C2 C14 C9 171.6(17) . . . . ?
N2 C2 C14 C13 1(3) . . . . ?
C2 N3 C3 N4 -177(2) . . . . ?
C2 N3 C3 C9 1(2) . . . . ?
N3 C2 C14 C9 -8(2) . . . . ?
N3 C2 C14 C13 -178.5(19) . . . . ?
N3 C3 N4 C4 6(3) . . . . ?
N3 C3 C9 C10 -173.2(17) . . . . ?
N3 C3 C9 C14 -6(2) . . . . ?
C3 N4 C4 N5 -5(3) . . . . ?
C3 N4 C4 C8 173(2) . . . . ?
C3 C9 C10 C11 174.2(17) . . . . ?
C3 C9 C14 C2 8.3(19) . . . . ?
C3 C9 C14 C13 179.9(18) . . . . ?
N4 C3 C9 C10 6(3) . . . . ?
N4 C3 C9 C14 172.3(18) . . . . ?
N4 C4 N5 Cr1 -16(3) . . . . ?
N4 C4 N5 C5 174.1(17) . . . . ?
N4 C4 C8 C7 -175(2) . . . . ?
C4 N5 C5 C6 2(3) . . . . ?
N5 C4 C8 C7 4(4) . . . . ?
N5 C5 C6 C7 1(3) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C6 C7 C8 C4 -1(4) . . . . ?
C8 C4 N5 Cr1 165.9(17) . . . . ?
C8 C4 N5 C5 -4(3) . . . . ?
C9 C3 N4 C4 -172.5(17) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C10 C9 C14 C2 176.8(15) . . . . ?
C10 C9 C14 C13 -12(3) . . . . ?
C10 C11 C12 C13 -3(3) . . . . ?
C11 C12 C13 C14 0(3) . . . . ?
C12 C13 C14 C2 176.8(19) . . . . ?
C12 C13 C14 C9 8(3) . . . . ?
C14 C2 N3 Cr1 169.8(11) . . . . ?
C14 C2 N3 C3 4(2) . . . . ?
C14 C9 C10 C11 8(2) . . . . ?
C15 C1 N2 C2 -174.9(18) . . . . ?
C15 C16 C17 C18 -3(3) . . . . ?
C16 C17 C18 N1 0(3) . . . . ?
C18 N1 C1 N2 170.3(14) . . . . ?
C18 N1 C1 C15 -13(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.302 0.750 11.8 0.3 ?
2 0.000 0.500 -0.218 149.0 49.0 ?
3 0.000 0.698 0.250 11.8 0.3 ?
4 0.500 0.000 -0.281 149.0 49.0 ?
5 0.500 0.198 0.250 11.8 0.3 ?
6 0.500 0.802 0.750 11.8 0.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
