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

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

data_jr286_2
_database_code_depnum_ccdc_archive 'CCDC 2015187'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_audit_creation_date             2020-06-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cr N8, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C44 H38 Cr F18 N10 P3'
_chemical_formula_weight         1193.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H38 Cr1 F18 N10 P3'
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      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                   21.14124(15)
_cell_length_b                   22.83951(17)
_cell_length_c                   20.55852(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.3997(7)
_cell_angle_gamma                90
_cell_volume                     9926.55(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    40372
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      70.8600
_cell_measurement_theta_min      2.1240
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.194
_exptl_absorpt_coefficient_mu    3.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0134
0 0 1 0.0232
-1 0 0 0.1913
1 0 0 0.2028
0 -2 1 0.1517
0 2 -1 0.3875
2 -1 0 0.1691

_exptl_crystal_size_max          0.637
_exptl_crystal_size_mid          0.394
_exptl_crystal_size_min          0.037
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0008 -0.0009 -0.9996 0.0607 -0.0028 -0.0439
0.0008 0.0009 0.9996 -0.0607 0.0028 0.0439
-0.9999 0.0004 -0.0000 0.0091 -0.0705 0.0162
0.9999 -0.0004 0.0000 -0.0091 0.0705 -0.0162
0.0002 -1.9996 1.0027 0.0168 0.0370 0.1489
-0.0002 1.9996 -1.0027 -0.0168 -0.0370 -0.1489
1.9995 -1.0011 0.0016 0.0205 0.1580 0.0202

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87579
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.785
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -39.00   0.50    6.00    --  -52.43 -15.00-180.00   60
  2  ω    -72.00 -17.00   0.50    6.00    --  -52.43 125.00 -90.00  110
  3  ω    -82.00 -25.00   0.50    6.00    --  -52.43 -15.00  60.00  114
  4  ω    -90.00 -24.00   0.50    6.00    --  -52.43 -15.00 -60.00  132
  5  ω    -71.00 -28.00   0.50    6.00    --  -60.50 124.00 160.34   86
  6  ω   -101.00 -76.00   0.50    6.00    --  -60.50 -52.00 173.88   50
  7  ω    -51.00 -26.00   0.50    6.00    --  -60.50 136.00 -31.91   50
  8  ω    -81.00 -53.00   0.50    6.00    --  -60.50 136.00 -31.91   56
  9  ω     86.00 111.00   0.50    6.00    --   68.74  15.00-120.00   50
 10  ω     35.00  67.00   0.50    6.00    --   68.74-125.00-120.00   64
 11  ω     41.00  92.00   0.50    6.00    --   68.74-125.00 120.00  102
 12  ω     41.00  77.00   0.50    6.00    --   68.74  15.00-120.00   72
 13  ω     61.00  95.00   0.50    6.00    --   68.74  15.00-180.00   68
 14  ω     34.00  94.00   0.50    6.00    --   68.74-125.00 -90.00  120
 15  ω     36.00  68.00   0.50    6.00    --   68.74-125.00 -60.00   64
 16  ω     40.00 102.00   0.50    6.00    --   68.74  15.00 -30.00  124
 17  ω     46.00  79.00   0.50    6.00    --   68.74  15.00  60.00   66
 18  ω     51.00  77.00   0.50    6.00    --   68.74-125.00  60.00   52
 19  ω     80.00 105.00   0.50    6.00    --   68.74  15.00 150.00   50
 20  ω     41.00  70.00   0.50    6.00    --   68.74  15.00 150.00   58
 21  ω     49.00  90.00   0.50    6.00    --   68.74-125.00-150.00   82
 22  ω     65.00  93.00   0.50    6.00    --   68.74  15.00-150.00   56
 23  ω     40.00  92.00   0.50    6.00    --   68.74-125.00  30.00  104
 24  ω     48.00  96.00   0.50    6.00    --   68.74  15.00  90.00   96
 25  ω     36.00  61.00   0.50    6.00    --   68.74-125.00 -30.00   50
 26  ω     54.00 108.00   0.50    6.00    --   74.34  18.00 120.98  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0091250273
_diffrn_orient_matrix_UB_12      -0.0388124701
_diffrn_orient_matrix_UB_13      -0.0606408314
_diffrn_orient_matrix_UB_21      0.0704571917
_diffrn_orient_matrix_UB_22      -0.0170902512
_diffrn_orient_matrix_UB_23      0.0027920997
_diffrn_orient_matrix_UB_31      -0.0161802113
_diffrn_orient_matrix_UB_32      -0.0524511865
_diffrn_orient_matrix_UB_33      0.0439512112
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15427
_reflns_number_total             18950
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_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         0.805
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1377
_refine_ls_number_reflns         18950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.065
_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)+(0.0880P)²+7.3983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7SA,H7SB,H7SC} of C7S
 At 1.5 times of:
  {H29A,H29B,H29C} of C29, {H35A,H35B,H35C} of C35, {H35D,H35E,H35F} of C35B,
  {H29D,H29E,H29F} of C29B, {H6SA,H6SB,H6SC} of C6S, {H12A,H12C,H12D} of C12S,
  {H1SA,H1SB,H1SC} of C1S
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38),
 C39(H39), C40(H40), C23B(H23B), C22B(H22B), C21B(H21B), C18B(H18B), C17B(H17B),
  C16B(H16B), C13B(H13B), C12B(H12B), C11B(H11B), C8B(H8B), C7B(H7B), C6B(H6B),
 C3B(H3B), C2B(H2B), C1B(H1B), C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B),
 C31B(H31B), C32B(H32B), C33B(H33B), C37B(H37B), C38B(H38B), C39B(H39B),
 C40B(H40B)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C29B(H29D,H29E,H29F), C35B(H35D,
 H35E,H35F), C1S(H1SA,H1SB,H1SC), C6S(H6SA,H6SB,H6SC), C7S(H7SA,H7SB,H7SC),
 C12S(H12A,H12C,H12D)
;
_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 0.23263(2) 0.62703(2) 0.48051(2) 0.02365(11) Uani 1 1 d . . . . .
N1 N 0.23313(11) 0.71630(10) 0.46933(11) 0.0314(5) Uani 1 1 d . . . . .
N2 N 0.32864(10) 0.62957(10) 0.48412(10) 0.0268(5) Uani 1 1 d . . . . .
N3 N 0.23911(11) 0.53773(10) 0.48856(11) 0.0302(5) Uani 1 1 d . . . . .
N4 N 0.22450(10) 0.63134(10) 0.57969(11) 0.0294(5) Uani 1 1 d . . . . .
N5 N 0.13616(11) 0.62508(11) 0.47709(12) 0.0335(5) Uani 1 1 d . . . . .
N6 N 0.22945(11) 0.62104(11) 0.38142(11) 0.0322(5) Uani 1 1 d . . . . .
N7 N 0.13377(11) 0.69056(12) 0.56848(13) 0.0396(6) Uani 1 1 d . . . . .
N8 N 0.14034(12) 0.55972(12) 0.38636(13) 0.0416(6) Uani 1 1 d . . . . .
C1 C 0.18720(15) 0.74270(14) 0.43535(16) 0.0414(7) Uani 1 1 d . . . . .
H1 H 0.166482 0.721260 0.401826 0.050 Uiso 1 1 calc R U . . .
C2 C 0.16838(18) 0.79984(15) 0.4467(2) 0.0545(9) Uani 1 1 d . . . . .
H2 H 0.137653 0.818052 0.419519 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1947(2) 0.82934(15) 0.4974(2) 0.0593(10) Uani 1 1 d . . . . .
H3 H 0.179630 0.867216 0.508521 0.071 Uiso 1 1 calc R U . . .
C4 C 0.24431(17) 0.80377(14) 0.53368(18) 0.0472(8) Uani 1 1 d . . . . .
C5 C 0.26634(14) 0.74793(13) 0.51499(14) 0.0340(6) Uani 1 1 d . . . . .
C6 C 0.2732(2) 0.83267(17) 0.5868(2) 0.0625(11) Uani 1 1 d . . . . .
H6 H 0.258228 0.869876 0.600434 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3226(2) 0.80688(18) 0.61816(19) 0.0638(11) Uani 1 1 d . . . . .
H7 H 0.340528 0.825388 0.655352 0.077 Uiso 1 1 calc R U . . .
C8 C 0.34783(17) 0.75321(17) 0.59665(17) 0.0495(8) Uani 1 1 d . . . . .
H8 H 0.383288 0.736900 0.618749 0.059 Uiso 1 1 calc R U . . .
C9 C 0.32197(14) 0.72380(13) 0.54400(14) 0.0342(6) Uani 1 1 d . . . . .
C10 C 0.35834(13) 0.67476(13) 0.51529(13) 0.0313(6) Uani 1 1 d . . . . .
C11 C 0.42423(14) 0.67714(15) 0.51934(15) 0.0407(7) Uani 1 1 d . . . . .
H11 H 0.444423 0.709510 0.539752 0.049 Uiso 1 1 calc R U . . .
C12 C 0.45967(14) 0.63264(17) 0.49377(17) 0.0472(8) Uani 1 1 d . . . . .
H12 H 0.504471 0.633295 0.497600 0.057 Uiso 1 1 calc R U . . .
C13 C 0.43004(14) 0.58733(16) 0.46274(16) 0.0427(7) Uani 1 1 d . . . . .
H13 H 0.454282 0.556228 0.445028 0.051 Uiso 1 1 calc R U . . .
C14 C 0.36444(13) 0.58661(13) 0.45699(13) 0.0334(6) Uani 1 1 d . . . . .
C15 C 0.33445(14) 0.53601(14) 0.42355(15) 0.0372(7) Uani 1 1 d . . . . .
C16 C 0.36657(18) 0.50882(16) 0.37375(18) 0.0518(9) Uani 1 1 d . . . . .
H16 H 0.403547 0.526912 0.357139 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3466(2) 0.45537(19) 0.3467(2) 0.0669(11) Uani 1 1 d . . . . .
H17 H 0.368799 0.439011 0.311038 0.080 Uiso 1 1 calc R U . . .
C18 C 0.2961(2) 0.42726(17) 0.37126(19) 0.0599(10) Uani 1 1 d . . . . .
H18 H 0.284216 0.390070 0.354463 0.072 Uiso 1 1 calc R U . . .
C19 C 0.26072(17) 0.45291(14) 0.42193(16) 0.0451(8) Uani 1 1 d . . . . .
C20 C 0.27774(14) 0.50920(13) 0.44515(14) 0.0336(6) Uani 1 1 d . . . . .
C21 C 0.20863(18) 0.42456(14) 0.45043(18) 0.0511(9) Uani 1 1 d . . . . .
H21 H 0.195661 0.387142 0.435197 0.061 Uiso 1 1 calc R U . . .
C22 C 0.17685(17) 0.45094(14) 0.49993(18) 0.0478(8) Uani 1 1 d . . . . .
H22 H 0.144702 0.430596 0.522750 0.057 Uiso 1 1 calc R U . . .
C23 C 0.19246(14) 0.50819(14) 0.51631(15) 0.0379(7) Uani 1 1 d . . . . .
H23 H 0.168502 0.527166 0.549064 0.045 Uiso 1 1 calc R U . . .
C24 C 0.26864(14) 0.60483(14) 0.61778(13) 0.0340(6) Uani 1 1 d . . . . .
H24 H 0.296172 0.576989 0.598559 0.041 Uiso 1 1 calc R U . . .
C25 C 0.27512(17) 0.61659(16) 0.68283(15) 0.0448(8) Uani 1 1 d . . . . .
H25 H 0.306712 0.597575 0.708229 0.054 Uiso 1 1 calc R U . . .
C26 C 0.23463(19) 0.65672(18) 0.71058(16) 0.0534(9) Uani 1 1 d . . . . .
H26 H 0.239373 0.667021 0.755122 0.064 Uiso 1 1 calc R U . . .
C27 C 0.18740(17) 0.68177(16) 0.67359(17) 0.0499(8) Uani 1 1 d . . . . .
H27 H 0.158736 0.708720 0.692625 0.060 Uiso 1 1 calc R U . . .
C28 C 0.18193(13) 0.66722(13) 0.60772(14) 0.0329(6) Uani 1 1 d . . . . .
C29 C 0.09968(17) 0.74110(17) 0.5945(2) 0.0553(9) Uani 1 1 d . . . . .
H29A H 0.067636 0.727650 0.625316 0.083 Uiso 1 1 calc R U . . .
H29B H 0.079039 0.762305 0.558766 0.083 Uiso 1 1 calc R U . . .
H29C H 0.129540 0.767175 0.616864 0.083 Uiso 1 1 calc R U . . .
C30 C 0.10187(14) 0.65663(15) 0.52044(16) 0.0418(7) Uani 1 1 d . . . . .
C31 C 0.03650(16) 0.6571(2) 0.5182(2) 0.0644(11) Uani 1 1 d . . . . .
H31 H 0.013070 0.678997 0.549138 0.077 Uiso 1 1 calc R U . . .
C32 C 0.00590(17) 0.6254(2) 0.4705(2) 0.0781(15) Uani 1 1 d . . . . .
H32 H -0.038990 0.625600 0.468144 0.094 Uiso 1 1 calc R U . . .
C33 C 0.04017(16) 0.5935(2) 0.4264(2) 0.0639(11) Uani 1 1 d . . . . .
H33 H 0.019142 0.571757 0.393301 0.077 Uiso 1 1 calc R U . . .
C34 C 0.10549(14) 0.59340(14) 0.43041(16) 0.0409(7) Uani 1 1 d . . . . .
C35 C 0.10793(17) 0.50876(16) 0.35721(19) 0.0546(9) Uani 1 1 d . . . . .
H35A H 0.081614 0.489753 0.390097 0.082 Uiso 1 1 calc R U . . .
H35B H 0.139466 0.480864 0.341290 0.082 Uiso 1 1 calc R U . . .
H35C H 0.081193 0.521806 0.320875 0.082 Uiso 1 1 calc R U . . .
C36 C 0.19149(15) 0.58235(14) 0.35158(14) 0.0388(7) Uani 1 1 d . . . . .
C37 C 0.2036(2) 0.56387(19) 0.28770(18) 0.0620(11) Uani 1 1 d . . . . .
H37 H 0.178817 0.533996 0.267963 0.074 Uiso 1 1 calc R U . . .
C38 C 0.2523(3) 0.5900(2) 0.25429(19) 0.0819(15) Uani 1 1 d . . . . .
H38 H 0.261582 0.578060 0.211138 0.098 Uiso 1 1 calc R U . . .
C39 C 0.2876(2) 0.6335(2) 0.28334(18) 0.0684(12) Uani 1 1 d . . . . .
H39 H 0.319893 0.653041 0.259933 0.082 Uiso 1 1 calc R U . . .
C40 C 0.27528(16) 0.64807(15) 0.34669(15) 0.0416(7) Uani 1 1 d . . . . .
H40 H 0.299603 0.678045 0.366875 0.050 Uiso 1 1 calc R U . . .
Cr1B Cr 0.72519(2) 0.86249(2) 0.49904(2) 0.02427(11) Uani 1 1 d . . . . .
N3B N 0.73813(10) 0.77331(10) 0.50481(11) 0.0274(5) Uani 1 1 d . . . . .
N2B N 0.82103(10) 0.87077(10) 0.50453(11) 0.0276(5) Uani 1 1 d . . . . .
N1B N 0.72107(11) 0.95187(10) 0.48826(11) 0.0305(5) Uani 1 1 d . . . . .
N4B N 0.71801(11) 0.86504(10) 0.59867(11) 0.0295(5) Uani 1 1 d . . . . .
N5B N 0.62831(10) 0.85756(10) 0.49862(11) 0.0290(5) Uani 1 1 d . . . . .
N6B N 0.71972(11) 0.85583(10) 0.40011(11) 0.0286(5) Uani 1 1 d . . . . .
N7B N 0.62628(12) 0.92259(11) 0.58931(12) 0.0380(6) Uani 1 1 d . . . . .
N8B N 0.63177(11) 0.79291(11) 0.40788(11) 0.0329(5) Uani 1 1 d . . . . .
C23B C 0.69272(13) 0.74078(13) 0.53084(14) 0.0331(6) Uani 1 1 d . . . . .
H23B H 0.667070 0.757669 0.563636 0.040 Uiso 1 1 calc R U . . .
C22B C 0.68095(14) 0.68311(13) 0.51231(16) 0.0387(7) Uani 1 1 d . . . . .
H22B H 0.649555 0.660540 0.533641 0.046 Uiso 1 1 calc R U . . .
C21B C 0.71568(15) 0.65963(14) 0.46260(16) 0.0413(7) Uani 1 1 d . . . . .
H21B H 0.705375 0.622037 0.445829 0.050 Uiso 1 1 calc R U . . .
C19B C 0.76656(14) 0.69134(13) 0.43652(14) 0.0352(6) Uani 1 1 d . . . . .
C20B C 0.77911(13) 0.74810(12) 0.46133(13) 0.0297(6) Uani 1 1 d . . . . .
C18B C 0.80538(16) 0.66870(15) 0.38700(16) 0.0436(8) Uani 1 1 d . . . . .
H18B H 0.797098 0.630827 0.369852 0.052 Uiso 1 1 calc R U . . .
C17B C 0.85409(17) 0.70025(16) 0.36377(16) 0.0480(8) Uani 1 1 d . . . . .
H17B H 0.878328 0.685566 0.328614 0.058 Uiso 1 1 calc R U . . .
C16B C 0.86918(15) 0.75488(15) 0.39140(15) 0.0415(7) Uani 1 1 d . . . . .
H16B H 0.904452 0.775974 0.375196 0.050 Uiso 1 1 calc R U . . .
C15B C 0.83429(13) 0.77882(13) 0.44141(14) 0.0312(6) Uani 1 1 d . . . . .
C14B C 0.86012(13) 0.82996(12) 0.47733(14) 0.0307(6) Uani 1 1 d . . . . .
C13B C 0.92535(14) 0.83440(14) 0.48504(16) 0.0404(7) Uani 1 1 d . . . . .
H13B H 0.952171 0.805382 0.466924 0.049 Uiso 1 1 calc R U . . .
C12B C 0.95104(14) 0.88051(15) 0.51868(18) 0.0453(8) Uani 1 1 d . . . . .
H12B H 0.995613 0.883936 0.523434 0.054 Uiso 1 1 calc R U . . .
C11B C 0.91176(14) 0.92171(14) 0.54544(16) 0.0407(7) Uani 1 1 d . . . . .
H11B H 0.929159 0.953965 0.568605 0.049 Uiso 1 1 calc R U . . .
C10B C 0.84680(13) 0.91632(12) 0.53873(14) 0.0323(6) Uani 1 1 d . . . . .
C9B C 0.80653(14) 0.96282(12) 0.56633(14) 0.0334(6) Uani 1 1 d . . . . .
C8B C 0.82717(16) 0.99251(14) 0.62124(16) 0.0429(8) Uani 1 1 d . . . . .
H8B H 0.862111 0.977370 0.645191 0.051 Uiso 1 1 calc R U . . .
C7B C 0.79810(19) 1.04433(15) 0.64271(18) 0.0533(9) Uani 1 1 d . . . . .
H7B H 0.812055 1.062311 0.681928 0.064 Uiso 1 1 calc R U . . .
C6B C 0.75035(18) 1.06880(15) 0.60787(18) 0.0509(9) Uani 1 1 d . . . . .
H6B H 0.733146 1.105399 0.620764 0.061 Uiso 1 1 calc R U . . .
C4B C 0.72610(16) 1.03973(13) 0.55217(16) 0.0413(7) Uani 1 1 d . . . . .
C5B C 0.75111(14) 0.98478(12) 0.53465(14) 0.0325(6) Uani 1 1 d . . . . .
C3B C 0.67732(17) 1.06367(14) 0.51362(18) 0.0484(8) Uani 1 1 d . . . . .
H3B H 0.660375 1.101049 0.523867 0.058 Uiso 1 1 calc R U . . .
C2B C 0.65433(16) 1.03310(14) 0.46143(16) 0.0438(8) Uani 1 1 d . . . . .
H2B H 0.624550 1.050302 0.432366 0.053 Uiso 1 1 calc R U . . .
C1B C 0.67573(14) 0.97603(13) 0.45196(15) 0.0356(6) Uani 1 1 d . . . . .
H1B H 0.657126 0.953399 0.418103 0.043 Uiso 1 1 calc R U . . .
C24B C 0.76299(14) 0.83874(13) 0.63565(14) 0.0342(6) Uani 1 1 d . . . . .
H24B H 0.791464 0.812236 0.615582 0.041 Uiso 1 1 calc R U . . .
C25B C 0.76880(17) 0.84909(17) 0.70097(16) 0.0505(9) Uani 1 1 d . . . . .
H25B H 0.801001 0.830411 0.725854 0.061 Uiso 1 1 calc R U . . .
C26B C 0.72676(19) 0.8874(2) 0.73009(17) 0.0617(11) Uani 1 1 d . . . . .
H26B H 0.731080 0.896483 0.774991 0.074 Uiso 1 1 calc R U . . .
C27B C 0.67900(17) 0.91203(18) 0.69412(16) 0.0516(9) Uani 1 1 d . . . . .
H27B H 0.649152 0.937364 0.713928 0.062 Uiso 1 1 calc R U . . .
C28B C 0.67493(14) 0.89928(14) 0.62778(14) 0.0355(6) Uani 1 1 d . . . . .
C29B C 0.59026(17) 0.97155(16) 0.61717(19) 0.0523(9) Uani 1 1 d . . . . .
H29D H 0.564113 0.957147 0.652944 0.079 Uiso 1 1 calc R U . . .
H29E H 0.563030 0.988786 0.583490 0.079 Uiso 1 1 calc R U . . .
H29F H 0.619657 1.001326 0.633642 0.079 Uiso 1 1 calc R U . . .
C30B C 0.59384(14) 0.88740(14) 0.54348(14) 0.0349(6) Uani 1 1 d . . . . .
C31B C 0.52858(15) 0.88440(17) 0.54517(17) 0.0472(8) Uani 1 1 d . . . . .
H31B H 0.505493 0.905366 0.577082 0.057 Uiso 1 1 calc R U . . .
C32B C 0.49775(15) 0.85047(18) 0.49973(17) 0.0513(9) Uani 1 1 d . . . . .
H32B H 0.452929 0.847607 0.500380 0.062 Uiso 1 1 calc R U . . .
C33B C 0.53131(14) 0.82076(16) 0.45351(16) 0.0438(8) Uani 1 1 d . . . . .
H33B H 0.509999 0.797794 0.421673 0.053 Uiso 1 1 calc R U . . .
C34B C 0.59676(13) 0.82459(13) 0.45375(13) 0.0313(6) Uani 1 1 d . . . . .
C35B C 0.59971(16) 0.74073(14) 0.38068(16) 0.0440(8) Uani 1 1 d . . . . .
H35D H 0.631300 0.714041 0.362542 0.066 Uiso 1 1 calc R U . . .
H35E H 0.570182 0.752850 0.346276 0.066 Uiso 1 1 calc R U . . .
H35F H 0.576386 0.720732 0.415209 0.066 Uiso 1 1 calc R U . . .
C36B C 0.67986(13) 0.81743(13) 0.37126(13) 0.0310(6) Uani 1 1 d . . . . .
C37B C 0.68854(15) 0.80147(14) 0.30585(14) 0.0389(7) Uani 1 1 d . . . . .
H37B H 0.661637 0.773196 0.286084 0.047 Uiso 1 1 calc R U . . .
C38B C 0.73577(16) 0.82684(16) 0.27105(15) 0.0454(8) Uani 1 1 d . . . . .
H38B H 0.742697 0.815229 0.227308 0.054 Uiso 1 1 calc R U . . .
C39B C 0.77387(15) 0.86959(15) 0.29912(15) 0.0419(7) Uani 1 1 d . . . . .
H39B H 0.805676 0.888763 0.274614 0.050 Uiso 1 1 calc R U . . .
C40B C 0.76425(14) 0.88333(14) 0.36330(14) 0.0347(6) Uani 1 1 d . . . . .
H40B H 0.789488 0.913031 0.382788 0.042 Uiso 1 1 calc R U . . .
P1 P 0.88728(4) 0.70263(4) 0.64485(4) 0.04138(19) Uani 1 1 d . . . . .
F1 F 0.87648(12) 0.63699(9) 0.66913(13) 0.0685(6) Uani 1 1 d . . . . .
F2 F 0.87491(12) 0.72527(12) 0.71658(12) 0.0755(7) Uani 1 1 d . . . . .
F3 F 0.81295(9) 0.70655(9) 0.62909(11) 0.0525(5) Uani 1 1 d . . . . .
F4 F 0.89613(12) 0.76817(10) 0.62175(15) 0.0827(8) Uani 1 1 d . . . . .
F5 F 0.89881(10) 0.67906(13) 0.57298(11) 0.0740(7) Uani 1 1 d . . . . .
F6 F 0.96114(10) 0.69776(11) 0.66098(12) 0.0663(6) Uani 1 1 d . . . . .
P2 P 0.10378(4) 0.48477(5) 0.68285(4) 0.0486(2) Uani 1 1 d . . . . .
F7 F 0.03136(10) 0.48167(14) 0.70173(13) 0.0856(9) Uani 1 1 d . . . . .
F8 F 0.11435(13) 0.53176(13) 0.73708(13) 0.0868(8) Uani 1 1 d . . . . .
F9 F 0.08976(17) 0.53252(17) 0.63066(15) 0.1178(13) Uani 1 1 d . . . . .
F10 F 0.17630(10) 0.48430(12) 0.66365(13) 0.0747(7) Uani 1 1 d . . . . .
F11 F 0.09256(12) 0.43556(16) 0.62975(16) 0.1133(13) Uani 1 1 d . . . . .
F12 F 0.12003(14) 0.43531(14) 0.73570(16) 0.0979(9) Uani 1 1 d . . . . .
P3 P 0.39455(4) 0.46692(3) 0.62136(4) 0.03691(18) Uani 1 1 d . . . . .
F13 F 0.37708(11) 0.49176(11) 0.69084(11) 0.0672(6) Uani 1 1 d . . . . .
F14 F 0.38505(13) 0.40208(10) 0.64661(16) 0.0861(9) Uani 1 1 d . . . . .
F15 F 0.46745(10) 0.46560(10) 0.64098(12) 0.0651(6) Uani 1 1 d . . . . .
F16 F 0.41043(14) 0.44128(16) 0.55239(13) 0.1032(11) Uani 1 1 d . . . . .
F17 F 0.40143(12) 0.53265(10) 0.59762(13) 0.0743(7) Uani 1 1 d . . . . .
F18 F 0.32134(11) 0.46843(10) 0.60104(14) 0.0751(7) Uani 1 1 d . . . . .
P4 P 0.44506(4) 0.26820(4) 0.34667(4) 0.0412(2) Uani 1 1 d . . . . .
F25 F 0.40349(11) 0.21031(11) 0.34619(13) 0.0735(7) Uani 1 1 d . . . . .
F26 F 0.44332(9) 0.26705(10) 0.42491(9) 0.0510(5) Uani 1 1 d . . . . .
F27 F 0.38176(13) 0.30532(12) 0.34559(11) 0.0801(8) Uani 1 1 d . . . . .
F28 F 0.48719(16) 0.32524(13) 0.35048(13) 0.1012(11) Uani 1 1 d . . . . .
F29 F 0.44706(10) 0.26946(13) 0.26989(10) 0.0727(7) Uani 1 1 d . . . . .
F30 F 0.50772(10) 0.22976(13) 0.34940(11) 0.0772(8) Uani 1 1 d . . . . .
P5 P 0.37482(4) 0.79533(4) 0.34054(4) 0.04055(19) Uani 1 1 d . . . . .
F31 F 0.36368(12) 0.76278(13) 0.27350(12) 0.0793(8) Uani 1 1 d . . . . .
F32 F 0.38852(11) 0.73440(10) 0.37502(12) 0.0665(6) Uani 1 1 d . . . . .
F33 F 0.30096(9) 0.78950(9) 0.35603(10) 0.0519(5) Uani 1 1 d . . . . .
F34 F 0.38534(11) 0.82728(12) 0.40871(12) 0.0748(7) Uani 1 1 d . . . . .
F35 F 0.36095(11) 0.85695(11) 0.30686(14) 0.0766(8) Uani 1 1 d . . . . .
F36 F 0.44859(9) 0.80156(10) 0.32453(10) 0.0585(5) Uani 1 1 d . . . . .
P6 P 0.88728(4) 0.46506(4) 0.89277(5) 0.0470(2) Uani 1 1 d . . . . .
F19 F 0.88934(18) 0.39731(12) 0.88024(19) 0.1172(13) Uani 1 1 d . . . . .
F20 F 0.81287(12) 0.46229(16) 0.88805(19) 0.1118(11) Uani 1 1 d . . . . .
F21 F 0.88364(16) 0.45359(12) 0.96774(13) 0.0928(9) Uani 1 1 d . . . . .
F22 F 0.88329(13) 0.53382(10) 0.90394(14) 0.0770(7) Uani 1 1 d . . . . .
F23 F 0.96152(12) 0.46937(13) 0.89634(18) 0.0994(10) Uani 1 1 d . . . . .
F24 F 0.89188(17) 0.47757(16) 0.81708(13) 0.1120(12) Uani 1 1 d . . . . .
N3S N 0.0297(3) 0.6803(4) 0.8614(4) 0.168(3) Uani 1 1 d . . . . .
C1S C -0.0161(3) 0.5984(2) 0.7870(3) 0.0953(17) Uani 1 1 d . . . . .
H1SA H -0.000445 0.602911 0.742503 0.143 Uiso 1 1 calc R U . . .
H1SB H -0.062130 0.603052 0.787181 0.143 Uiso 1 1 calc R U . . .
H1SC H -0.004963 0.559340 0.803256 0.143 Uiso 1 1 calc R U . . .
C2S C 0.0119(3) 0.6414(4) 0.8274(3) 0.109(2) Uani 1 1 d . . . . .
N4S N 0.56534(18) 0.41777(18) 0.8145(2) 0.0735(10) Uani 1 1 d . . . . .
C5S C 0.54594(17) 0.38929(17) 0.7736(2) 0.0527(9) Uani 1 1 d . . . . .
C6S C 0.5214(2) 0.35236(18) 0.7221(2) 0.0661(11) Uani 1 1 d . . . . .
H6SA H 0.540908 0.363420 0.680809 0.099 Uiso 1 1 calc R U . . .
H6SB H 0.475472 0.357285 0.718878 0.099 Uiso 1 1 calc R U . . .
H6SC H 0.531308 0.311354 0.731889 0.099 Uiso 1 1 calc R U . . .
N9S N 0.5832(2) 0.58324(17) 0.8382(2) 0.0883(14) Uani 1 1 d . . . . .
C7S C 0.49238(18) 0.57231(18) 0.75649(19) 0.0555(9) Uani 1 1 d . . . . .
H7SA H 0.452456 0.584439 0.776330 0.067 Uiso 1 1 calc R U . . .
H7SB H 0.489233 0.531330 0.742712 0.067 Uiso 1 1 calc R U . . .
H7SC H 0.501007 0.597035 0.718617 0.067 Uiso 1 1 calc R U . . .
C8S C 0.54262(18) 0.57832(16) 0.80288(19) 0.0525(9) Uani 1 1 d . . . . .
N10S N 0.1100(4) 0.6861(3) 0.2964(4) 0.182(4) Uani 1 1 d . . . . .
C11S C 0.0647(3) 0.6759(2) 0.2690(3) 0.101(2) Uani 1 1 d . . . . .
C12S C 0.0094(2) 0.6610(2) 0.2319(3) 0.0883(15) Uani 1 1 d . . . . .
H12A H 0.021973 0.642868 0.190737 0.132 Uiso 1 1 calc R U . . .
H12C H -0.015154 0.696530 0.222843 0.132 Uiso 1 1 calc R U . . .
H12D H -0.016557 0.633428 0.256640 0.132 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 2.052(2) . y
Cr1 N2 2.032(2) . y
Cr1 N3 2.051(2) . y
Cr1 N4 2.050(2) . y
Cr1 N5 2.041(2) . y
Cr1 N6 2.042(2) . y
N1 C1 1.336(4) . ?
N1 C5 1.374(4) . ?
N2 C10 1.365(3) . ?
N2 C14 1.361(4) . ?
N3 C20 1.378(4) . ?
N3 C23 1.327(4) . ?
N4 C24 1.357(4) . ?
N4 C28 1.349(4) . ?
N5 C30 1.360(4) . ?
N5 C34 1.362(4) . ?
N6 C36 1.340(4) . ?
N6 C40 1.356(4) . ?
N7 C28 1.400(4) . ?
N7 C29 1.464(4) . ?
N7 C30 1.422(4) . ?
N8 C34 1.401(4) . ?
N8 C35 1.476(4) . ?
N8 C36 1.399(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.357(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(5) . ?
C4 C5 1.412(4) . ?
C4 C6 1.411(5) . ?
C5 C9 1.426(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.359(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.409(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C9 C10 1.483(4) . ?
C10 C11 1.396(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.366(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C14 C15 1.485(4) . ?
C15 C16 1.380(4) . ?
C15 C20 1.420(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.347(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.414(5) . ?
C19 C20 1.417(4) . ?
C19 C21 1.409(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.382(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.405(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(5) . ?
C40 H40 0.9500 . ?
Cr1B N3B 2.058(2) . y
Cr1B N2B 2.037(2) . y
Cr1B N1B 2.055(2) . y
Cr1B N4B 2.056(2) . y
Cr1B N5B 2.051(2) . y
Cr1B N6B 2.042(2) . y
N3B C23B 1.329(4) . ?
N3B C20B 1.375(4) . ?
N2B C14B 1.368(4) . ?
N2B C10B 1.367(3) . ?
N1B C5B 1.367(3) . ?
N1B C1B 1.331(3) . ?
N4B C24B 1.354(3) . ?
N4B C28B 1.344(4) . ?
N5B C30B 1.362(4) . ?
N5B C34B 1.362(3) . ?
N6B C36B 1.351(3) . ?
N6B C40B 1.365(4) . ?
N7B C28B 1.398(4) . ?
N7B C29B 1.471(4) . ?
N7B C30B 1.412(4) . ?
N8B C34B 1.404(4) . ?
N8B C35B 1.479(4) . ?
N8B C36B 1.387(4) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.393(4) . ?
C22B H22B 0.9500 . ?
C22B C21B 1.372(5) . ?
C21B H21B 0.9500 . ?
C21B C19B 1.406(5) . ?
C19B C20B 1.418(4) . ?
C19B C18B 1.410(4) . ?
C20B C15B 1.424(4) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.347(5) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.407(5) . ?
C16B H16B 0.9500 . ?
C16B C15B 1.382(4) . ?
C15B C14B 1.484(4) . ?
C14B C13B 1.391(4) . ?
C13B H13B 0.9500 . ?
C13B C12B 1.370(4) . ?
C12B H12B 0.9500 . ?
C12B C11B 1.373(5) . ?
C11B H11B 0.9500 . ?
C11B C10B 1.385(4) . ?
C10B C9B 1.477(4) . ?
C9B C8B 1.385(4) . ?
C9B C5B 1.428(4) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.406(5) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.354(5) . ?
C6B H6B 0.9500 . ?
C6B C4B 1.417(4) . ?
C4B C5B 1.410(4) . ?
C4B C3B 1.407(4) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.367(5) . ?
C2B H2B 0.9500 . ?
C2B C1B 1.394(4) . ?
C1B H1B 0.9500 . ?
C24B H24B 0.9500 . ?
C24B C25B 1.368(4) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.386(5) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.369(5) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.397(4) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B C31B 1.382(4) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.375(5) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.370(5) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.386(4) . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B C37B 1.406(4) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.362(5) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.389(5) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.373(4) . ?
C40B H40B 0.9500 . ?
P1 F1 1.597(2) . ?
P1 F2 1.586(2) . ?
P1 F3 1.605(2) . ?
P1 F4 1.582(2) . ?
P1 F5 1.593(2) . ?
P1 F6 1.598(2) . ?
P2 F7 1.584(2) . ?
P2 F8 1.563(2) . ?
P2 F9 1.557(3) . ?
P2 F10 1.586(2) . ?
P2 F11 1.584(3) . ?
P2 F12 1.603(3) . ?
P3 F13 1.583(2) . ?
P3 F14 1.583(2) . ?
P3 F15 1.591(2) . ?
P3 F16 1.572(3) . ?
P3 F17 1.586(2) . ?
P3 F18 1.601(2) . ?
P4 F25 1.588(2) . ?
P4 F26 1.610(2) . ?
P4 F27 1.584(2) . ?
P4 F28 1.580(3) . ?
P4 F29 1.580(2) . ?
P4 F30 1.590(2) . ?
P5 F31 1.582(2) . ?
P5 F32 1.588(2) . ?
P5 F33 1.601(2) . ?
P5 F34 1.594(2) . ?
P5 F35 1.595(2) . ?
P5 F36 1.603(2) . ?
P6 F19 1.569(3) . ?
P6 F20 1.577(3) . ?
P6 F21 1.566(3) . ?
P6 F22 1.589(2) . ?
P6 F23 1.574(3) . ?
P6 F24 1.586(3) . ?
N3S C2S 1.191(9) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.414(9) . ?
N4S C5S 1.137(5) . ?
C5S C6S 1.446(6) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N9S C8S 1.126(5) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7S C8S 1.429(5) . ?
N10S C11S 1.131(8) . ?
C11S C12S 1.433(8) . ?
C12S H12A 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cr1 N1 88.27(9) . . y
N2 Cr1 N3 87.66(9) . . y
N2 Cr1 N4 93.04(9) . . y
N2 Cr1 N5 179.60(10) . . y
N2 Cr1 N6 93.68(9) . . y
N3 Cr1 N1 175.48(10) . . y
N4 Cr1 N1 93.69(9) . . y
N4 Cr1 N3 88.49(9) . . y
N5 Cr1 N1 91.37(10) . . y
N5 Cr1 N3 92.71(10) . . y
N5 Cr1 N4 86.83(9) . . y
N5 Cr1 N6 86.46(10) . . y
N6 Cr1 N1 87.42(10) . . y
N6 Cr1 N3 90.88(9) . . y
N6 Cr1 N4 173.22(9) . . y
C1 N1 Cr1 120.2(2) . . ?
C1 N1 C5 119.1(3) . . ?
C5 N1 Cr1 116.68(19) . . ?
C10 N2 Cr1 119.65(18) . . ?
C14 N2 Cr1 121.52(18) . . ?
C14 N2 C10 118.8(2) . . ?
C20 N3 Cr1 117.24(19) . . ?
C23 N3 Cr1 119.4(2) . . ?
C23 N3 C20 118.9(3) . . ?
C24 N4 Cr1 119.38(19) . . ?
C28 N4 Cr1 120.98(19) . . ?
C28 N4 C24 118.9(2) . . ?
C30 N5 Cr1 120.21(19) . . ?
C30 N5 C34 119.3(3) . . ?
C34 N5 Cr1 120.4(2) . . ?
C36 N6 Cr1 121.1(2) . . ?
C36 N6 C40 119.1(3) . . ?
C40 N6 Cr1 118.43(19) . . ?
C28 N7 C29 116.6(3) . . ?
C28 N7 C30 122.2(3) . . ?
C30 N7 C29 116.8(3) . . ?
C34 N8 C35 116.8(3) . . ?
C36 N8 C34 122.6(3) . . ?
C36 N8 C35 116.2(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(3) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 C6 122.1(3) . . ?
C6 C4 C5 119.4(3) . . ?
N1 C5 C4 119.5(3) . . ?
N1 C5 C9 119.9(3) . . ?
C4 C5 C9 120.5(3) . . ?
C4 C6 H6 120.3 . . ?
C7 C6 C4 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.3(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C5 C9 C10 123.6(2) . . ?
C8 C9 C5 117.4(3) . . ?
C8 C9 C10 118.4(3) . . ?
N2 C10 C9 121.3(2) . . ?
N2 C10 C11 120.8(3) . . ?
C11 C10 C9 117.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
N2 C14 C13 120.9(3) . . ?
N2 C14 C15 120.9(2) . . ?
C13 C14 C15 118.1(3) . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 C20 117.3(3) . . ?
C20 C15 C14 123.3(3) . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.5(4) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.3(3) . . ?
C21 C19 C18 122.4(3) . . ?
C21 C19 C20 118.3(3) . . ?
N3 C20 C15 120.3(3) . . ?
N3 C20 C19 119.8(3) . . ?
C19 C20 C15 119.9(3) . . ?
C19 C21 H21 120.1 . . ?
C22 C21 C19 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
N3 C23 C22 123.4(3) . . ?
N3 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
N4 C24 H24 118.7 . . ?
N4 C24 C25 122.7(3) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.4(3) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
N4 C28 N7 118.0(2) . . ?
N4 C28 C27 120.5(3) . . ?
C27 C28 N7 121.5(3) . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 N7 119.5(2) . . ?
N5 C30 C31 121.4(3) . . ?
C31 C30 N7 119.2(3) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 118.9(4) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
N5 C34 N8 119.8(3) . . ?
N5 C34 C33 120.8(3) . . ?
C33 C34 N8 119.4(3) . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 N8 118.2(3) . . ?
N6 C36 C37 120.9(3) . . ?
N8 C36 C37 120.9(3) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.5(3) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(4) . . ?
C40 C39 H39 120.6 . . ?
N6 C40 C39 122.0(3) . . ?
N6 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
N2B Cr1B N3B 87.53(9) . . y
N2B Cr1B N1B 87.42(9) . . y
N2B Cr1B N4B 91.29(9) . . y
N2B Cr1B N5B 176.35(9) . . y
N2B Cr1B N6B 96.40(9) . . y
N1B Cr1B N3B 174.04(10) . . y
N1B Cr1B N4B 94.35(9) . . y
N4B Cr1B N3B 88.93(9) . . y
N5B Cr1B N3B 94.49(9) . . y
N5B Cr1B N1B 90.72(9) . . y
N5B Cr1B N4B 85.71(9) . . y
N6B Cr1B N3B 89.44(9) . . y
N6B Cr1B N1B 87.97(9) . . y
N6B Cr1B N4B 172.06(9) . . y
N6B Cr1B N5B 86.68(9) . . y
C23B N3B Cr1B 118.69(19) . . ?
C23B N3B C20B 119.2(2) . . ?
C20B N3B Cr1B 117.44(18) . . ?
C14B N2B Cr1B 121.17(18) . . ?
C10B N2B Cr1B 119.46(19) . . ?
C10B N2B C14B 119.3(2) . . ?
C5B N1B Cr1B 116.86(18) . . ?
C1B N1B Cr1B 120.14(19) . . ?
C1B N1B C5B 119.5(2) . . ?
C24B N4B Cr1B 119.37(19) . . ?
C28B N4B Cr1B 120.99(19) . . ?
C28B N4B C24B 118.9(2) . . ?
C30B N5B Cr1B 120.56(19) . . ?
C34B N5B Cr1B 121.18(19) . . ?
C34B N5B C30B 118.3(2) . . ?
C36B N6B Cr1B 121.11(19) . . ?
C36B N6B C40B 119.1(2) . . ?
C40B N6B Cr1B 118.91(18) . . ?
C28B N7B C29B 116.7(3) . . ?
C28B N7B C30B 120.8(2) . . ?
C30B N7B C29B 116.2(3) . . ?
C34B N8B C35B 115.3(2) . . ?
C36B N8B C34B 123.3(2) . . ?
C36B N8B C35B 117.1(2) . . ?
N3B C23B H23B 118.4 . . ?
N3B C23B C22B 123.1(3) . . ?
C22B C23B H23B 118.4 . . ?
C23B C22B H22B 120.7 . . ?
C21B C22B C23B 118.5(3) . . ?
C21B C22B H22B 120.7 . . ?
C22B C21B H21B 120.1 . . ?
C22B C21B C19B 119.8(3) . . ?
C19B C21B H21B 120.1 . . ?
C21B C19B C20B 118.4(3) . . ?
C21B C19B C18B 122.5(3) . . ?
C18B C19B C20B 119.1(3) . . ?
N3B C20B C19B 120.0(3) . . ?
N3B C20B C15B 120.1(2) . . ?
C19B C20B C15B 119.9(3) . . ?
C19B C18B H18B 119.7 . . ?
C17B C18B C19B 120.7(3) . . ?
C17B C18B H18B 119.7 . . ?
C18B C17B H17B 119.9 . . ?
C18B C17B C16B 120.2(3) . . ?
C16B C17B H17B 119.9 . . ?
C17B C16B H16B 119.0 . . ?
C15B C16B C17B 122.0(3) . . ?
C15B C16B H16B 119.0 . . ?
C20B C15B C14B 123.0(2) . . ?
C16B C15B C20B 117.5(3) . . ?
C16B C15B C14B 119.0(3) . . ?
N2B C14B C15B 121.2(2) . . ?
N2B C14B C13B 120.3(3) . . ?
C13B C14B C15B 118.4(3) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B C14B 120.2(3) . . ?
C12B C13B H13B 119.9 . . ?
C13B C12B H12B 120.3 . . ?
C13B C12B C11B 119.4(3) . . ?
C11B C12B H12B 120.3 . . ?
C12B C11B H11B 120.0 . . ?
C12B C11B C10B 120.1(3) . . ?
C10B C11B H11B 120.0 . . ?
N2B C10B C11B 120.7(3) . . ?
N2B C10B C9B 121.1(2) . . ?
C11B C10B C9B 118.1(3) . . ?
C8B C9B C10B 119.1(3) . . ?
C8B C9B C5B 116.9(3) . . ?
C5B C9B C10B 123.4(2) . . ?
C9B C8B H8B 118.9 . . ?
C9B C8B C7B 122.1(3) . . ?
C7B C8B H8B 118.9 . . ?
C8B C7B H7B 119.8 . . ?
C6B C7B C8B 120.5(3) . . ?
C6B C7B H7B 119.8 . . ?
C7B C6B H6B 120.1 . . ?
C7B C6B C4B 119.9(3) . . ?
C4B C6B H6B 120.1 . . ?
C5B C4B C6B 119.3(3) . . ?
C3B C4B C6B 122.2(3) . . ?
C3B C4B C5B 118.5(3) . . ?
N1B C5B C9B 120.1(3) . . ?
N1B C5B C4B 119.6(3) . . ?
C4B C5B C9B 120.3(3) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B C4B 119.9(3) . . ?
C2B C3B H3B 120.0 . . ?
C3B C2B H2B 120.9 . . ?
C3B C2B C1B 118.3(3) . . ?
C1B C2B H2B 120.9 . . ?
N1B C1B C2B 122.9(3) . . ?
N1B C1B H1B 118.6 . . ?
C2B C1B H1B 118.6 . . ?
N4B C24B H24B 118.9 . . ?
N4B C24B C25B 122.2(3) . . ?
C25B C24B H24B 118.9 . . ?
C24B C25B H25B 120.7 . . ?
C24B C25B C26B 118.7(3) . . ?
C26B C25B H25B 120.7 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 119.9(3) . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B H27B 120.6 . . ?
C26B C27B C28B 118.8(3) . . ?
C28B C27B H27B 120.6 . . ?
N4B C28B N7B 117.9(2) . . ?
N4B C28B C27B 121.2(3) . . ?
C27B C28B N7B 120.9(3) . . ?
N7B C29B H29D 109.5 . . ?
N7B C29B H29E 109.5 . . ?
N7B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
N5B C30B N7B 118.5(3) . . ?
N5B C30B C31B 122.1(3) . . ?
C31B C30B N7B 119.5(3) . . ?
C30B C31B H31B 120.7 . . ?
C32B C31B C30B 118.7(3) . . ?
C32B C31B H31B 120.7 . . ?
C31B C32B H32B 119.8 . . ?
C33B C32B C31B 120.3(3) . . ?
C33B C32B H32B 119.8 . . ?
C32B C33B H33B 120.4 . . ?
C32B C33B C34B 119.2(3) . . ?
C34B C33B H33B 120.4 . . ?
N5B C34B N8B 118.8(2) . . ?
N5B C34B C33B 121.4(3) . . ?
C33B C34B N8B 119.7(3) . . ?
N8B C35B H35D 109.5 . . ?
N8B C35B H35E 109.5 . . ?
N8B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
N6B C36B N8B 118.8(2) . . ?
N6B C36B C37B 120.2(3) . . ?
N8B C36B C37B 121.0(3) . . ?
C36B C37B H37B 120.2 . . ?
C38B C37B C36B 119.5(3) . . ?
C38B C37B H37B 120.2 . . ?
C37B C38B H38B 119.8 . . ?
C37B C38B C39B 120.4(3) . . ?
C39B C38B H38B 119.8 . . ?
C38B C39B H39B 121.0 . . ?
C40B C39B C38B 118.1(3) . . ?
C40B C39B H39B 121.0 . . ?
N6B C40B C39B 122.3(3) . . ?
N6B C40B H40B 118.8 . . ?
C39B C40B H40B 118.8 . . ?
F1 P1 F3 88.48(12) . . ?
F1 P1 F6 90.65(13) . . ?
F2 P1 F1 89.45(15) . . ?
F2 P1 F3 90.11(13) . . ?
F2 P1 F5 179.02(15) . . ?
F2 P1 F6 89.83(13) . . ?
F4 P1 F1 178.36(16) . . ?
F4 P1 F2 89.50(16) . . ?
F4 P1 F3 90.25(12) . . ?
F4 P1 F5 91.28(17) . . ?
F4 P1 F6 90.62(14) . . ?
F5 P1 F1 89.75(15) . . ?
F5 P1 F3 89.29(12) . . ?
F5 P1 F6 90.76(12) . . ?
F6 P1 F3 179.13(14) . . ?
F7 P2 F10 177.05(17) . . ?
F7 P2 F12 90.31(17) . . ?
F8 P2 F7 89.39(15) . . ?
F8 P2 F10 92.79(15) . . ?
F8 P2 F11 178.1(2) . . ?
F8 P2 F12 88.37(17) . . ?
F9 P2 F7 91.17(18) . . ?
F9 P2 F8 92.1(2) . . ?
F9 P2 F10 90.74(17) . . ?
F9 P2 F11 89.7(2) . . ?
F9 P2 F12 178.47(18) . . ?
F10 P2 F12 87.77(15) . . ?
F11 P2 F7 89.82(14) . . ?
F11 P2 F10 87.94(15) . . ?
F11 P2 F12 89.9(2) . . ?
F13 P3 F15 90.56(13) . . ?
F13 P3 F17 87.76(14) . . ?
F13 P3 F18 89.80(14) . . ?
F14 P3 F13 90.48(16) . . ?
F14 P3 F15 91.38(14) . . ?
F14 P3 F17 177.59(16) . . ?
F14 P3 F18 88.92(14) . . ?
F15 P3 F18 179.53(17) . . ?
F16 P3 F13 178.60(17) . . ?
F16 P3 F14 88.60(19) . . ?
F16 P3 F15 90.52(14) . . ?
F16 P3 F17 93.12(18) . . ?
F16 P3 F18 89.13(15) . . ?
F17 P3 F15 90.30(13) . . ?
F17 P3 F18 89.42(13) . . ?
F25 P4 F26 88.62(13) . . ?
F25 P4 F30 90.08(15) . . ?
F27 P4 F25 88.74(15) . . ?
F27 P4 F26 89.85(12) . . ?
F27 P4 F30 178.29(16) . . ?
F28 P4 F25 177.40(15) . . ?
F28 P4 F26 88.90(13) . . ?
F28 P4 F27 92.03(19) . . ?
F28 P4 F30 89.10(18) . . ?
F29 P4 F25 91.59(14) . . ?
F29 P4 F26 179.76(15) . . ?
F29 P4 F27 90.28(12) . . ?
F29 P4 F28 90.89(15) . . ?
F29 P4 F30 90.99(13) . . ?
F30 P4 F26 88.89(12) . . ?
F31 P5 F32 90.16(15) . . ?
F31 P5 F33 89.70(13) . . ?
F31 P5 F34 179.01(17) . . ?
F31 P5 F35 90.61(16) . . ?
F31 P5 F36 90.11(13) . . ?
F32 P5 F33 90.77(12) . . ?
F32 P5 F34 89.13(15) . . ?
F32 P5 F35 179.21(16) . . ?
F32 P5 F36 89.70(12) . . ?
F33 P5 F36 179.49(13) . . ?
F34 P5 F33 89.63(12) . . ?
F34 P5 F35 90.10(15) . . ?
F34 P5 F36 90.57(12) . . ?
F35 P5 F33 89.03(12) . . ?
F35 P5 F36 90.50(13) . . ?
F19 P6 F20 88.8(2) . . ?
F19 P6 F22 178.2(2) . . ?
F19 P6 F23 92.32(19) . . ?
F19 P6 F24 90.8(2) . . ?
F20 P6 F22 89.69(17) . . ?
F20 P6 F24 90.85(19) . . ?
F21 P6 F19 89.90(18) . . ?
F21 P6 F20 89.89(19) . . ?
F21 P6 F22 91.15(15) . . ?
F21 P6 F23 91.17(18) . . ?
F21 P6 F24 178.98(17) . . ?
F23 P6 F20 178.46(19) . . ?
F23 P6 F22 89.17(15) . . ?
F23 P6 F24 88.08(19) . . ?
F24 P6 F22 88.14(18) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
N3S C2S C1S 173.4(7) . . ?
N4S C5S C6S 179.2(5) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
N9S C8S C7S 178.3(5) . . ?
N10S C11S C12S 176.9(8) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12A C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N1 C1 C2 152.3(3) . . . . ?
Cr1 N1 C5 C4 -145.9(3) . . . . ?
Cr1 N1 C5 C9 32.9(4) . . . . ?
Cr1 N2 C10 C9 -3.0(3) . . . . ?
Cr1 N2 C10 C11 179.0(2) . . . . ?
Cr1 N2 C14 C13 -176.6(2) . . . . ?
Cr1 N2 C14 C15 0.0(4) . . . . ?
Cr1 N3 C20 C15 35.0(3) . . . . ?
Cr1 N3 C20 C19 -144.9(2) . . . . ?
Cr1 N3 C23 C22 150.1(3) . . . . ?
Cr1 N4 C24 C25 164.6(2) . . . . ?
Cr1 N4 C28 N7 15.0(4) . . . . ?
Cr1 N4 C28 C27 -163.0(2) . . . . ?
Cr1 N5 C30 N7 -0.5(4) . . . . ?
Cr1 N5 C30 C31 178.5(3) . . . . ?
Cr1 N5 C34 N8 3.0(4) . . . . ?
Cr1 N5 C34 C33 -177.7(3) . . . . ?
Cr1 N6 C36 N8 20.2(4) . . . . ?
Cr1 N6 C36 C37 -158.2(3) . . . . ?
Cr1 N6 C40 C39 161.3(3) . . . . ?
N1 C1 C2 C3 -4.6(6) . . . . ?
N1 C5 C9 C8 -170.1(3) . . . . ?
N1 C5 C9 C10 19.3(4) . . . . ?
N2 C10 C11 C12 -2.3(4) . . . . ?
N2 C14 C15 C16 151.2(3) . . . . ?
N2 C14 C15 C20 -37.0(4) . . . . ?
N4 C24 C25 C26 0.5(5) . . . . ?
N5 C30 C31 C32 -0.7(7) . . . . ?
N6 C36 C37 C38 -5.4(6) . . . . ?
N7 C30 C31 C32 178.3(4) . . . . ?
N8 C36 C37 C38 176.2(4) . . . . ?
C1 N1 C5 C4 11.5(4) . . . . ?
C1 N1 C5 C9 -169.6(3) . . . . ?
C1 C2 C3 C4 5.8(6) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C2 C3 C4 C6 179.9(4) . . . . ?
C3 C4 C5 N1 -10.1(5) . . . . ?
C3 C4 C5 C9 171.1(3) . . . . ?
C3 C4 C6 C7 -177.2(4) . . . . ?
C4 C5 C9 C8 8.7(5) . . . . ?
C4 C5 C9 C10 -161.9(3) . . . . ?
C4 C6 C7 C8 3.4(7) . . . . ?
C5 N1 C1 C2 -4.3(5) . . . . ?
C5 C4 C6 C7 1.4(6) . . . . ?
C5 C9 C10 N2 -37.1(4) . . . . ?
C5 C9 C10 C11 140.9(3) . . . . ?
C6 C4 C5 N1 171.2(3) . . . . ?
C6 C4 C5 C9 -7.6(5) . . . . ?
C6 C7 C8 C9 -2.1(6) . . . . ?
C7 C8 C9 C5 -4.0(5) . . . . ?
C7 C8 C9 C10 167.2(3) . . . . ?
C8 C9 C10 N2 152.3(3) . . . . ?
C8 C9 C10 C11 -29.7(4) . . . . ?
C9 C10 C11 C12 179.7(3) . . . . ?
C10 N2 C14 C13 2.3(4) . . . . ?
C10 N2 C14 C15 178.9(3) . . . . ?
C10 C11 C12 C13 2.1(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 N2 -2.5(5) . . . . ?
C12 C13 C14 C15 -179.3(3) . . . . ?
C13 C14 C15 C16 -32.1(4) . . . . ?
C13 C14 C15 C20 139.8(3) . . . . ?
C14 N2 C10 C9 178.1(3) . . . . ?
C14 N2 C10 C11 0.1(4) . . . . ?
C14 C15 C16 C17 169.5(4) . . . . ?
C14 C15 C20 N3 16.5(4) . . . . ?
C14 C15 C20 C19 -163.6(3) . . . . ?
C15 C16 C17 C18 -3.1(7) . . . . ?
C16 C15 C20 N3 -171.5(3) . . . . ?
C16 C15 C20 C19 8.4(5) . . . . ?
C16 C17 C18 C19 3.6(7) . . . . ?
C17 C18 C19 C20 2.0(6) . . . . ?
C17 C18 C19 C21 -178.2(4) . . . . ?
C18 C19 C20 N3 171.8(3) . . . . ?
C18 C19 C20 C15 -8.1(5) . . . . ?
C18 C19 C21 C22 178.9(3) . . . . ?
C19 C21 C22 C23 7.0(5) . . . . ?
C20 N3 C23 C22 -5.6(4) . . . . ?
C20 C15 C16 C17 -2.9(5) . . . . ?
C20 C19 C21 C22 -1.3(5) . . . . ?
C21 C19 C20 N3 -8.0(4) . . . . ?
C21 C19 C20 C15 172.1(3) . . . . ?
C21 C22 C23 N3 -3.7(5) . . . . ?
C23 N3 C20 C15 -168.7(3) . . . . ?
C23 N3 C20 C19 11.4(4) . . . . ?
C24 N4 C28 N7 -175.1(3) . . . . ?
C24 N4 C28 C27 6.8(4) . . . . ?
C24 C25 C26 C27 2.9(6) . . . . ?
C25 C26 C27 C28 -1.5(6) . . . . ?
C26 C27 C28 N4 -3.5(5) . . . . ?
C26 C27 C28 N7 178.5(3) . . . . ?
C28 N4 C24 C25 -5.4(4) . . . . ?
C28 N7 C30 N5 -49.9(5) . . . . ?
C28 N7 C30 C31 131.0(4) . . . . ?
C29 N7 C28 N4 -163.3(3) . . . . ?
C29 N7 C28 C27 14.7(5) . . . . ?
C29 N7 C30 N5 154.6(3) . . . . ?
C29 N7 C30 C31 -24.5(5) . . . . ?
C30 N5 C34 N8 -178.6(3) . . . . ?
C30 N5 C34 C33 0.7(5) . . . . ?
C30 N7 C28 N4 41.1(4) . . . . ?
C30 N7 C28 C27 -140.8(3) . . . . ?
C30 C31 C32 C33 0.5(8) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C32 C33 C34 N5 -0.9(7) . . . . ?
C32 C33 C34 N8 178.4(4) . . . . ?
C34 N5 C30 N7 -178.9(3) . . . . ?
C34 N5 C30 C31 0.1(5) . . . . ?
C34 N8 C36 N6 36.5(4) . . . . ?
C34 N8 C36 C37 -145.1(3) . . . . ?
C35 N8 C34 N5 154.3(3) . . . . ?
C35 N8 C34 C33 -24.9(5) . . . . ?
C35 N8 C36 N6 -167.7(3) . . . . ?
C35 N8 C36 C37 10.7(5) . . . . ?
C36 N6 C40 C39 -5.7(5) . . . . ?
C36 N8 C34 N5 -50.0(4) . . . . ?
C36 N8 C34 C33 130.7(4) . . . . ?
C36 C37 C38 C39 -0.4(8) . . . . ?
C37 C38 C39 C40 3.1(8) . . . . ?
C38 C39 C40 N6 -0.1(7) . . . . ?
C40 N6 C36 N8 -173.2(3) . . . . ?
C40 N6 C36 C37 8.4(5) . . . . ?
Cr1B N3B C23B C22B 149.7(2) . . . . ?
Cr1B N3B C20B C19B -145.0(2) . . . . ?
Cr1B N3B C20B C15B 35.3(3) . . . . ?
Cr1B N2B C14B C15B 1.5(4) . . . . ?
Cr1B N2B C14B C13B -176.0(2) . . . . ?
Cr1B N2B C10B C11B 177.4(2) . . . . ?
Cr1B N2B C10B C9B -6.1(4) . . . . ?
Cr1B N1B C5B C9B 31.5(4) . . . . ?
Cr1B N1B C5B C4B -146.8(3) . . . . ?
Cr1B N1B C1B C2B 154.4(3) . . . . ?
Cr1B N4B C24B C25B 165.7(3) . . . . ?
Cr1B N4B C28B N7B 14.2(4) . . . . ?
Cr1B N4B C28B C27B -164.8(3) . . . . ?
Cr1B N5B C30B N7B 1.2(4) . . . . ?
Cr1B N5B C30B C31B -179.1(2) . . . . ?
Cr1B N5B C34B N8B 1.0(3) . . . . ?
Cr1B N5B C34B C33B 179.5(2) . . . . ?
Cr1B N6B C36B N8B 15.8(3) . . . . ?
Cr1B N6B C36B C37B -162.3(2) . . . . ?
Cr1B N6B C40B C39B 163.2(2) . . . . ?
N3B C23B C22B C21B -3.4(4) . . . . ?
N3B C20B C15B C16B -171.6(3) . . . . ?
N3B C20B C15B C14B 16.9(4) . . . . ?
N2B C14B C13B C12B -1.5(5) . . . . ?
N2B C10B C9B C8B 152.4(3) . . . . ?
N2B C10B C9B C5B -36.5(4) . . . . ?
N4B C24B C25B C26B 0.6(6) . . . . ?
N5B C30B C31B C32B -0.4(5) . . . . ?
N6B C36B C37B C38B -2.7(4) . . . . ?
N7B C30B C31B C32B 179.3(3) . . . . ?
N8B C36B C37B C38B 179.3(3) . . . . ?
C23B N3B C20B C19B 10.5(4) . . . . ?
C23B N3B C20B C15B -169.2(2) . . . . ?
C23B C22B C21B C19B 7.1(4) . . . . ?
C22B C21B C19B C20B -2.1(4) . . . . ?
C22B C21B C19B C18B 177.7(3) . . . . ?
C21B C19B C20B N3B -6.7(4) . . . . ?
C21B C19B C20B C15B 173.0(3) . . . . ?
C21B C19B C18B C17B -179.3(3) . . . . ?
C19B C20B C15B C16B 8.7(4) . . . . ?
C19B C20B C15B C14B -162.8(3) . . . . ?
C19B C18B C17B C16B 3.8(5) . . . . ?
C20B N3B C23B C22B -5.5(4) . . . . ?
C20B C19B C18B C17B 0.5(5) . . . . ?
C20B C15B C14B N2B -38.4(4) . . . . ?
C20B C15B C14B C13B 139.1(3) . . . . ?
C18B C19B C20B N3B 173.4(3) . . . . ?
C18B C19B C20B C15B -6.8(4) . . . . ?
C18B C17B C16B C15B -1.8(5) . . . . ?
C17B C16B C15B C20B -4.4(5) . . . . ?
C17B C16B C15B C14B 167.4(3) . . . . ?
C16B C15B C14B N2B 150.3(3) . . . . ?
C16B C15B C14B C13B -32.2(4) . . . . ?
C15B C14B C13B C12B -179.1(3) . . . . ?
C14B N2B C10B C11B 0.6(4) . . . . ?
C14B N2B C10B C9B 177.2(3) . . . . ?
C14B C13B C12B C11B 0.9(5) . . . . ?
C13B C12B C11B C10B 0.4(5) . . . . ?
C12B C11B C10B N2B -1.2(5) . . . . ?
C12B C11B C10B C9B -177.9(3) . . . . ?
C11B C10B C9B C8B -31.0(4) . . . . ?
C11B C10B C9B C5B 140.1(3) . . . . ?
C10B N2B C14B C15B 178.2(3) . . . . ?
C10B N2B C14B C13B 0.7(4) . . . . ?
C10B C9B C8B C7B 167.2(3) . . . . ?
C10B C9B C5B N1B 21.3(5) . . . . ?
C10B C9B C5B C4B -160.4(3) . . . . ?
C9B C8B C7B C6B -3.5(6) . . . . ?
C8B C9B C5B N1B -167.4(3) . . . . ?
C8B C9B C5B C4B 10.9(5) . . . . ?
C8B C7B C6B C4B 5.0(6) . . . . ?
C7B C6B C4B C5B 1.6(6) . . . . ?
C7B C6B C4B C3B -178.9(4) . . . . ?
C6B C4B C5B N1B 168.7(3) . . . . ?
C6B C4B C5B C9B -9.6(5) . . . . ?
C6B C4B C3B C2B -178.1(4) . . . . ?
C4B C3B C2B C1B 6.5(6) . . . . ?
C5B N1B C1B C2B -3.9(5) . . . . ?
C5B C9B C8B C7B -4.4(5) . . . . ?
C5B C4B C3B C2B 1.5(6) . . . . ?
C3B C4B C5B N1B -10.9(5) . . . . ?
C3B C4B C5B C9B 170.8(3) . . . . ?
C3B C2B C1B N1B -5.6(5) . . . . ?
C1B N1B C5B C9B -169.5(3) . . . . ?
C1B N1B C5B C4B 12.2(4) . . . . ?
C24B N4B C28B N7B -175.5(3) . . . . ?
C24B N4B C28B C27B 5.4(5) . . . . ?
C24B C25B C26B C27B 2.7(6) . . . . ?
C25B C26B C27B C28B -2.0(6) . . . . ?
C26B C27B C28B N4B -2.2(6) . . . . ?
C26B C27B C28B N7B 178.8(4) . . . . ?
C28B N4B C24B C25B -4.7(5) . . . . ?
C28B N7B C30B N5B -53.7(4) . . . . ?
C28B N7B C30B C31B 126.6(3) . . . . ?
C29B N7B C28B N4B -164.1(3) . . . . ?
C29B N7B C28B C27B 14.9(5) . . . . ?
C29B N7B C30B N5B 154.9(3) . . . . ?
C29B N7B C30B C31B -24.8(4) . . . . ?
C30B N5B C34B N8B -179.0(3) . . . . ?
C30B N5B C34B C33B -0.5(4) . . . . ?
C30B N7B C28B N4B 44.6(4) . . . . ?
C30B N7B C28B C27B -136.4(3) . . . . ?
C30B C31B C32B C33B -0.6(5) . . . . ?
C31B C32B C33B C34B 1.0(5) . . . . ?
C32B C33B C34B N5B -0.5(5) . . . . ?
C32B C33B C34B N8B 178.0(3) . . . . ?
C34B N5B C30B N7B -178.7(3) . . . . ?
C34B N5B C30B C31B 1.0(4) . . . . ?
C34B N8B C36B N6B 39.8(4) . . . . ?
C34B N8B C36B C37B -142.2(3) . . . . ?
C35B N8B C34B N5B 154.8(3) . . . . ?
C35B N8B C34B C33B -23.7(4) . . . . ?
C35B N8B C36B N6B -164.8(3) . . . . ?
C35B N8B C36B C37B 13.2(4) . . . . ?
C36B N6B C40B C39B -6.0(4) . . . . ?
C36B N8B C34B N5B -49.4(4) . . . . ?
C36B N8B C34B C33B 132.1(3) . . . . ?
C36B C37B C38B C39B -2.1(5) . . . . ?
C37B C38B C39B C40B 2.9(5) . . . . ?
C38B C39B C40B N6B 1.2(5) . . . . ?
C40B N6B C36B N8B -175.3(2) . . . . ?
C40B N6B C36B C37B 6.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.489
_oxdiff_exptl_absorpt_empirical_full_min 0.308
####################################################################### 
# 
# 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_jr281
_database_code_depnum_ccdc_archive 'CCDC 2015190'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_audit_creation_date             2020-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H32 Cr N6 O, 3(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C52 H35 Cr F9 N7 O10 S3'
_chemical_formula_weight         1237.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H35 Cr1 F9 N7 O10 S3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.1076(5)
_cell_length_b                   13.8460(5)
_cell_length_c                   14.7792(5)
_cell_angle_alpha                100.865(3)
_cell_angle_beta                 90.278(3)
_cell_angle_gamma                108.118(3)
_cell_volume                     2497.76(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12328
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.5770
_cell_measurement_theta_min      3.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1258
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 1 0.1636
-1 0 1 0.1538
1 2 -2 0.1166
-1 -2 2 0.0474
1 -2 -1 0.2463
-2 0 1 0.0587
2 1 0 0.1356
-2 -1 0 0.0337
0 -2 1 0.0820
0 1 -1 0.0984

_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.164
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9023 1.6941 0.7198 0.0000 0.1000 0.2000
-0.5482 0.4789 0.5751 0.0000 0.0000 0.1000
1.1306 1.7301 -1.8663 0.0000 0.3000 -0.1000
-1.1306 -1.7301 1.8663 0.0000 -0.3000 0.1000
0.9023 -1.6941 -0.7198 0.0000 -0.1000 -0.2000
-1.9116 0.4118 0.9448 -0.1000 -0.1000 0.2000
2.1785 0.6131 -0.1642 0.2000 0.2000 -0.1000
-2.1785 -0.6131 0.1642 -0.2000 -0.2000 0.1000
0.2328 -1.6630 1.4967 0.1000 -0.2000 0.0000
-0.4269 0.9267 -1.0663 -0.1000 0.1000 0.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18796
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.573
_diffrn_reflns_theta_min         3.052
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -17.00   1.00    2.00    --  -41.83 -38.00   0.00   93
  2  ω    -66.00  26.00   1.00    2.00    --  -41.83  38.00-180.00   92
  3  ω    -87.00 -14.00   1.00    2.00    --  -41.83 125.00 -90.00   73
  4  ω     40.00  74.00   1.00    2.00    --   41.83 -99.00-120.00   34
  5  ω    -19.00  29.00   1.00    2.00    --   41.83 -77.00-120.00   48
  6  ω     49.00 112.00   1.00    2.00    --  100.00-125.00-180.00   63
  7  ω    128.00 175.00   1.00    2.00    --  100.00  77.00 -30.00   47
  8  ω     19.00 107.00   1.00    2.00    --  100.00 -94.00  30.00   88
  9  ω     29.00  84.00   1.00    2.00    --  100.00 -61.00  60.00   55
 10  ω    112.00 171.00   1.00    2.00    --  100.00 125.00  90.00   59
 11  ω    107.00 152.00   1.00    2.00    --  100.00  77.00-180.00   45
 12  ω     86.00 112.00   1.00    2.00    --  100.00-125.00   0.00   26
 13  ω     56.00 112.00   1.00    2.00    --  100.00-125.00 -90.00   56
 14  ω     20.00  84.00   1.00    2.00    --  100.00 -94.00-180.00   64
 15  ω     97.00 160.00   1.00    2.00    --  100.00 125.00-180.00   63
 16  ω     28.00 121.00   1.00    2.00    --  100.00 -30.00-180.00   93
 17  ω     93.00 133.00   1.00    2.00    --  100.00 -77.00-180.00   40
 18  ω     52.00 177.00   1.00    2.00    --  100.00  15.00 150.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0921613000
_diffrn_orient_matrix_UB_12      0.0181963000
_diffrn_orient_matrix_UB_13      0.0727015000
_diffrn_orient_matrix_UB_21      0.0605982000
_diffrn_orient_matrix_UB_22      0.1033111000
_diffrn_orient_matrix_UB_23      -0.0282606000
_diffrn_orient_matrix_UB_31      -0.0565480000
_diffrn_orient_matrix_UB_32      0.0571951000
_diffrn_orient_matrix_UB_33      0.0723471000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8986
_reflns_number_total             9338
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 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         1.852
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00104(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         9338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.041
_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)+(0.0574P)²+4.5965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1283
_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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C29(H29), C30(H30), C31(H31), C34(H34), C38(H38), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C53(H53A,H53B,H53C)
;
_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 0.64768(3) 0.75786(3) 0.23162(3) 0.01555(12) Uani 1 1 d . . . . .
O36 O 1.00993(18) 0.61582(19) 0.04844(15) 0.0377(5) Uani 1 1 d . . . . .
N1 N 0.67783(17) 0.87335(16) 0.15604(14) 0.0178(4) Uani 1 1 d . . . . .
N2 N 0.52584(17) 0.80967(17) 0.28610(15) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.60638(17) 0.64769(17) 0.31351(15) 0.0215(5) Uani 1 1 d . . . . .
N4 N 0.54456(17) 0.65011(16) 0.12741(15) 0.0209(5) Uani 1 1 d . . . . .
N5 N 0.76619(17) 0.70532(16) 0.17378(15) 0.0189(4) Uani 1 1 d . . . . .
N6 N 0.76286(17) 0.85788(16) 0.33010(14) 0.0188(4) Uani 1 1 d . . . . .
C1 C 0.7777(2) 0.91851(19) 0.13482(18) 0.0205(5) Uani 1 1 d . . . . .
H1 H 0.834703 0.918642 0.172586 0.025 Uiso 1 1 calc R U . . .
C2 C 0.8008(2) 0.9657(2) 0.05840(19) 0.0245(6) Uani 1 1 d . . . . .
H2 H 0.871205 1.001964 0.048558 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7173(2) 0.9573(2) -0.00144(19) 0.0259(6) Uani 1 1 d . . . . .
H3 H 0.731104 0.982490 -0.055689 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6102(2) 0.9104(2) 0.01882(18) 0.0221(5) Uani 1 1 d . . . . .
C5 C 0.5207(2) 0.8940(2) -0.04284(19) 0.0260(6) Uani 1 1 d . . . . .
H5 H 0.531560 0.911847 -0.100468 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4190(2) 0.8525(2) -0.0183(2) 0.0271(6) Uani 1 1 d . . . . .
H6 H 0.360810 0.836291 -0.060914 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4020(2) 0.8339(2) 0.0712(2) 0.0252(6) Uani 1 1 d . . . . .
H7 H 0.331834 0.812135 0.089062 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4868(2) 0.84717(19) 0.13445(18) 0.0206(5) Uani 1 1 d . . . . .
C9 C 0.5928(2) 0.87800(19) 0.10433(18) 0.0189(5) Uani 1 1 d . . . . .
C10 C 0.4644(2) 0.8429(2) 0.23216(19) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.3816(2) 0.8782(3) 0.2674(2) 0.0332(7) Uani 1 1 d . . . . .
H11 H 0.341172 0.901393 0.229611 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3595(3) 0.8787(3) 0.3581(2) 0.0426(8) Uani 1 1 d . . . . .
H12 H 0.303656 0.901403 0.382122 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4211(3) 0.8452(3) 0.4130(2) 0.0379(7) Uani 1 1 d . . . . .
H13 H 0.407352 0.845909 0.474765 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5043(2) 0.8103(2) 0.37639(19) 0.0247(6) Uani 1 1 d . . . . .
C15 C 0.5639(2) 0.7691(2) 0.43717(19) 0.0249(6) Uani 1 1 d . . . . .
C16 C 0.5727(2) 0.8076(3) 0.5311(2) 0.0324(7) Uani 1 1 d . . . . .
H16 H 0.555921 0.867964 0.552800 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6064(3) 0.7581(3) 0.5954(2) 0.0361(7) Uani 1 1 d . . . . .
H17 H 0.615455 0.788336 0.657903 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6256(2) 0.6673(3) 0.5665(2) 0.0353(7) Uani 1 1 d . . . . .
H18 H 0.642707 0.632699 0.609530 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6196(2) 0.6244(2) 0.4708(2) 0.0278(6) Uani 1 1 d . . . . .
C20 C 0.6355(2) 0.5284(2) 0.4375(2) 0.0335(7) Uani 1 1 d . . . . .
H20 H 0.649142 0.489990 0.478678 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6309(3) 0.4918(2) 0.3450(2) 0.0330(7) Uani 1 1 d . . . . .
H21 H 0.634722 0.425756 0.322033 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6204(2) 0.5556(2) 0.2851(2) 0.0253(6) Uani 1 1 d . . . . .
H22 H 0.623346 0.532750 0.222081 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5962(2) 0.6799(2) 0.40580(19) 0.0235(6) Uani 1 1 d . . . . .
C24 C 0.4425(2) 0.6053(2) 0.1431(2) 0.0237(6) Uani 1 1 d . . . . .
H24 H 0.425722 0.597487 0.202923 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3593(2) 0.5693(2) 0.0733(2) 0.0295(6) Uani 1 1 d . . . . .
H25 H 0.289801 0.532874 0.085246 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3822(2) 0.5889(2) -0.0127(2) 0.0293(6) Uani 1 1 d . . . . .
H26 H 0.326685 0.573542 -0.057891 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4895(2) 0.6323(2) -0.03321(19) 0.0248(6) Uani 1 1 d . . . . .
C28 C 0.5714(2) 0.65457(19) 0.03806(18) 0.0208(5) Uani 1 1 d . . . . .
C29 C 0.5184(3) 0.6553(2) -0.1206(2) 0.0287(6) Uani 1 1 d . . . . .
H29 H 0.465148 0.646018 -0.166281 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6237(3) 0.6910(2) -0.1380(2) 0.0299(6) Uani 1 1 d . . . . .
H30 H 0.642355 0.708018 -0.194941 0.036 Uiso 1 1 calc R U . . .
C31 C 0.7048(2) 0.7025(2) -0.07025(19) 0.0254(6) Uani 1 1 d . . . . .
H31 H 0.776382 0.723241 -0.084672 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6810(2) 0.68366(19) 0.01715(17) 0.0200(5) Uani 1 1 d . . . . .
C33 C 0.7688(2) 0.68073(19) 0.07985(18) 0.0196(5) Uani 1 1 d . . . . .
C34 C 0.8495(2) 0.6480(2) 0.03946(19) 0.0236(5) Uani 1 1 d . . . . .
H34 H 0.848445 0.629750 -0.024491 0.028 Uiso 1 1 calc R U . . .
C35 C 0.9330(2) 0.6421(2) 0.0945(2) 0.0255(6) Uani 1 1 d . . . . .
C37 C 1.0979(3) 0.6086(4) 0.1019(3) 0.0544(11) Uani 1 1 d . . . . .
H37A H 1.149263 0.591172 0.061308 0.082 Uiso 1 1 calc R U . . .
H37B H 1.071472 0.555707 0.137516 0.082 Uiso 1 1 calc R U . . .
H37C H 1.131826 0.673920 0.142690 0.082 Uiso 1 1 calc R U . . .
C38 C 0.9300(2) 0.6654(2) 0.18959(19) 0.0246(6) Uani 1 1 d . . . . .
H38 H 0.983867 0.660098 0.227733 0.029 Uiso 1 1 calc R U . . .
C39 C 0.8462(2) 0.69660(19) 0.22737(18) 0.0203(5) Uani 1 1 d . . . . .
C40 C 0.8514(2) 0.7275(2) 0.32982(18) 0.0215(5) Uani 1 1 d . . . . .
C41 C 0.8976(2) 0.6778(2) 0.3825(2) 0.0289(6) Uani 1 1 d . . . . .
H41 H 0.909540 0.616573 0.354639 0.035 Uiso 1 1 calc R U . . .
C42 C 0.9273(3) 0.7171(3) 0.4772(2) 0.0352(7) Uani 1 1 d . . . . .
H42 H 0.954023 0.679720 0.511912 0.042 Uiso 1 1 calc R U . . .
C43 C 0.9168(3) 0.8099(3) 0.5178(2) 0.0349(7) Uani 1 1 d . . . . .
H43 H 0.942647 0.838904 0.578784 0.042 Uiso 1 1 calc R U . . .
C44 C 0.8669(2) 0.8627(2) 0.46783(19) 0.0265(6) Uani 1 1 d . . . . .
C45 C 0.8564(2) 0.9605(2) 0.5057(2) 0.0308(6) Uani 1 1 d . . . . .
H45 H 0.883891 0.993680 0.565617 0.037 Uiso 1 1 calc R U . . .
C46 C 0.8057(2) 1.0060(2) 0.4541(2) 0.0288(6) Uani 1 1 d . . . . .
H46 H 0.804285 1.073074 0.476057 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7558(2) 0.9510(2) 0.36787(18) 0.0228(5) Uani 1 1 d . . . . .
H47 H 0.716174 0.980212 0.335459 0.027 Uiso 1 1 calc R U . . .
C48 C 0.8265(2) 0.8165(2) 0.37525(18) 0.0206(5) Uani 1 1 d . . . . .
S1 S 0.35515(6) 0.84100(5) 0.70872(5) 0.02695(16) Uani 1 1 d . . . . .
F1 F 0.20165(19) 0.66096(17) 0.67303(18) 0.0606(6) Uani 1 1 d . . . . .
F2 F 0.3030(2) 0.69340(18) 0.56203(15) 0.0642(7) Uani 1 1 d . . . . .
F3 F 0.1831(2) 0.7696(2) 0.5954(2) 0.0865(10) Uani 1 1 d . . . . .
O1 O 0.4237(2) 0.7885(2) 0.73921(16) 0.0426(6) Uani 1 1 d . . . . .
O2 O 0.40173(18) 0.91102(17) 0.64820(16) 0.0363(5) Uani 1 1 d . . . . .
O3 O 0.2949(2) 0.88033(19) 0.77879(17) 0.0470(6) Uani 1 1 d . . . . .
C49 C 0.2549(3) 0.7365(3) 0.6315(3) 0.0431(8) Uani 1 1 d . . . . .
S2 S 0.21068(7) 0.45795(8) 0.28904(6) 0.0436(2) Uani 1 1 d . . . . .
F4 F 0.02523(18) 0.4819(2) 0.32972(19) 0.0742(8) Uani 1 1 d . . . . .
F5 F 0.1402(2) 0.5233(2) 0.44622(16) 0.0720(8) Uani 1 1 d . . . . .
F6 F 0.1544(3) 0.6228(2) 0.3489(2) 0.0851(9) Uani 1 1 d . . . . .
O4 O 0.1732(3) 0.3559(2) 0.3098(2) 0.0673(9) Uani 1 1 d . . . . .
O5 O 0.1821(2) 0.4598(2) 0.19628(17) 0.0567(7) Uani 1 1 d . . . . .
O6 O 0.3187(2) 0.5175(2) 0.3238(2) 0.0559(7) Uani 1 1 d . . . . .
C51 C 0.1283(3) 0.5229(3) 0.3575(3) 0.0497(9) Uani 1 1 d . . . . .
S3 S 0.08419(6) -0.06469(7) 0.19336(6) 0.0381(2) Uani 1 1 d . . . . .
F7 F 0.00872(19) 0.09133(19) 0.24169(17) 0.0616(6) Uani 1 1 d . . . . .
F8 F 0.1760(2) 0.1270(2) 0.27746(19) 0.0713(7) Uani 1 1 d . . . . .
F9 F 0.1198(2) 0.11062(19) 0.13683(16) 0.0645(7) Uani 1 1 d . . . . .
O7 O 0.0476(3) -0.0905(2) 0.2789(2) 0.0848(12) Uani 1 1 d . . . . .
O8 O 0.0072(2) -0.1075(2) 0.1169(2) 0.0610(8) Uani 1 1 d . . . . .
O9 O 0.1882(2) -0.0696(2) 0.1720(2) 0.0637(9) Uani 1 1 d . . . . .
C50 C 0.0986(3) 0.0732(3) 0.2126(2) 0.0401(8) Uani 1 1 d . . . . .
N7 N 0.1728(3) 0.6029(3) 0.8723(3) 0.0702(11) Uani 1 1 d . . . . .
C52 C 0.1286(3) 0.6620(3) 0.8703(3) 0.0536(10) Uani 1 1 d . . . . .
C53 C 0.0730(3) 0.7378(3) 0.8671(3) 0.0569(10) Uani 1 1 d . . . . .
H53A H 0.004989 0.704231 0.832385 0.085 Uiso 1 1 calc R U . . .
H53B H 0.116060 0.791702 0.837995 0.085 Uiso 1 1 calc R U . . .
H53C H 0.061302 0.767399 0.928771 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 2.060(2) . ?
Cr1 N2 2.054(2) . ?
Cr1 N3 2.067(2) . ?
Cr1 N4 2.070(2) . ?
Cr1 N5 2.038(2) . ?
Cr1 N6 2.058(2) . ?
O36 C35 1.324(3) . ?
O36 C37 1.434(4) . ?
N1 C1 1.331(3) . ?
N1 C9 1.373(3) . ?
N2 C10 1.363(3) . ?
N2 C14 1.364(3) . ?
N3 C22 1.334(4) . ?
N3 C23 1.374(4) . ?
N4 C24 1.330(3) . ?
N4 C28 1.376(3) . ?
N5 C33 1.369(3) . ?
N5 C39 1.360(3) . ?
N6 C47 1.336(3) . ?
N6 C48 1.381(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(4) . ?
C4 C5 1.416(4) . ?
C4 C9 1.415(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.401(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(4) . ?
C8 C9 1.421(4) . ?
C8 C10 1.483(4) . ?
C10 C11 1.389(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(4) . ?
C14 C15 1.485(4) . ?
C15 C16 1.381(4) . ?
C15 C23 1.425(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.412(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.420(4) . ?
C19 C20 1.408(4) . ?
C19 C23 1.424(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.360(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.398(4) . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.400(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.407(4) . ?
C27 C28 1.421(4) . ?
C27 C29 1.414(4) . ?
C28 C32 1.419(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.357(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.409(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(4) . ?
C32 C33 1.489(4) . ?
C33 C34 1.373(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(4) . ?
C35 C38 1.386(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.384(4) . ?
C39 C40 1.489(4) . ?
C40 C41 1.379(4) . ?
C40 C48 1.420(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.408(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.360(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.415(4) . ?
C44 C45 1.414(4) . ?
C44 C48 1.419(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.363(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.395(4) . ?
C47 H47 0.9300 . ?
S1 O1 1.437(2) . ?
S1 O2 1.441(2) . ?
S1 O3 1.434(2) . ?
S1 C49 1.818(4) . ?
F1 C49 1.323(4) . ?
F2 C49 1.348(5) . ?
F3 C49 1.319(4) . ?
S2 O4 1.436(3) . ?
S2 O5 1.426(3) . ?
S2 O6 1.434(3) . ?
S2 C51 1.809(4) . ?
F4 C51 1.321(4) . ?
F5 C51 1.318(4) . ?
F6 C51 1.349(5) . ?
S3 O7 1.424(3) . ?
S3 O8 1.417(3) . ?
S3 O9 1.421(3) . ?
S3 C50 1.825(4) . ?
F7 C50 1.335(4) . ?
F8 C50 1.324(4) . ?
F9 C50 1.316(4) . ?
N7 C52 1.144(6) . ?
C52 C53 1.460(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N3 174.47(9) . . ?
N1 Cr1 N4 92.67(8) . . ?
N2 Cr1 N1 87.01(8) . . ?
N2 Cr1 N3 87.47(9) . . ?
N2 Cr1 N4 92.20(9) . . ?
N2 Cr1 N6 94.02(8) . . ?
N3 Cr1 N4 87.96(9) . . ?
N5 Cr1 N1 92.23(8) . . ?
N5 Cr1 N2 178.29(8) . . ?
N5 Cr1 N3 93.30(9) . . ?
N5 Cr1 N4 86.31(9) . . ?
N5 Cr1 N6 87.48(8) . . ?
N6 Cr1 N1 88.34(8) . . ?
N6 Cr1 N3 91.64(9) . . ?
N6 Cr1 N4 173.74(9) . . ?
C35 O36 C37 117.1(3) . . ?
C1 N1 Cr1 120.06(17) . . ?
C1 N1 C9 119.2(2) . . ?
C9 N1 Cr1 117.39(16) . . ?
C10 N2 Cr1 120.41(17) . . ?
C10 N2 C14 118.9(2) . . ?
C14 N2 Cr1 120.64(18) . . ?
C22 N3 Cr1 119.93(18) . . ?
C22 N3 C23 118.8(2) . . ?
C23 N3 Cr1 118.35(18) . . ?
C24 N4 Cr1 119.89(18) . . ?
C24 N4 C28 119.0(2) . . ?
C28 N4 Cr1 117.05(17) . . ?
C33 N5 Cr1 120.72(17) . . ?
C39 N5 Cr1 120.90(17) . . ?
C39 N5 C33 118.4(2) . . ?
C47 N6 Cr1 120.37(18) . . ?
C47 N6 C48 119.1(2) . . ?
C48 N6 Cr1 117.69(17) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(2) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 122.8(3) . . ?
C3 C4 C9 118.0(2) . . ?
C9 C4 C5 119.2(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 117.6(2) . . ?
C7 C8 C10 119.0(2) . . ?
C9 C8 C10 122.8(2) . . ?
N1 C9 C4 119.8(2) . . ?
N1 C9 C8 120.5(2) . . ?
C4 C9 C8 119.7(2) . . ?
N2 C10 C8 121.1(2) . . ?
N2 C10 C11 121.5(3) . . ?
C11 C10 C8 117.4(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
N2 C14 C13 120.4(3) . . ?
N2 C14 C15 121.5(2) . . ?
C13 C14 C15 118.0(3) . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 C23 117.6(3) . . ?
C23 C15 C14 123.0(2) . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.1(3) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C23 119.1(3) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 C23 118.6(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.5(3) . . ?
C22 C21 H21 120.7 . . ?
N3 C22 C21 123.4(3) . . ?
N3 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N3 C23 C15 120.6(2) . . ?
N3 C23 C19 119.6(3) . . ?
C19 C23 C15 119.8(3) . . ?
N4 C24 H24 118.6 . . ?
N4 C24 C25 122.7(3) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 117.9(3) . . ?
C26 C27 C29 122.9(3) . . ?
C29 C27 C28 119.3(3) . . ?
N4 C28 C27 120.0(2) . . ?
N4 C28 C32 120.2(2) . . ?
C32 C28 C27 119.8(2) . . ?
C27 C29 H29 120.0 . . ?
C30 C29 C27 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(3) . . ?
C32 C31 H31 119.1 . . ?
C28 C32 C33 122.9(2) . . ?
C31 C32 C28 117.9(2) . . ?
C31 C32 C33 118.6(2) . . ?
N5 C33 C32 121.2(2) . . ?
N5 C33 C34 121.7(2) . . ?
C34 C33 C32 117.1(2) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
O36 C35 C34 114.9(3) . . ?
O36 C35 C38 126.4(3) . . ?
C38 C35 C34 118.8(2) . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38 120.3 . . ?
C39 C38 C35 119.4(2) . . ?
C39 C38 H38 120.3 . . ?
N5 C39 C38 121.9(2) . . ?
N5 C39 C40 121.1(2) . . ?
C38 C39 C40 116.9(2) . . ?
C41 C40 C39 118.8(2) . . ?
C41 C40 C48 118.0(3) . . ?
C48 C40 C39 122.5(2) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(3) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C48 119.0(3) . . ?
C45 C44 C43 122.9(3) . . ?
C45 C44 C48 118.2(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
N6 C47 C46 122.5(3) . . ?
N6 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
N6 C48 C40 120.4(2) . . ?
N6 C48 C44 119.9(2) . . ?
C44 C48 C40 119.7(2) . . ?
O1 S1 O2 115.59(14) . . ?
O1 S1 C49 102.41(16) . . ?
O2 S1 C49 102.14(15) . . ?
O3 S1 O1 115.20(15) . . ?
O3 S1 O2 114.28(14) . . ?
O3 S1 C49 104.74(17) . . ?
F1 C49 S1 112.8(3) . . ?
F1 C49 F2 106.6(3) . . ?
F2 C49 S1 109.9(3) . . ?
F3 C49 S1 111.8(3) . . ?
F3 C49 F1 107.2(3) . . ?
F3 C49 F2 108.3(3) . . ?
O4 S2 C51 102.1(2) . . ?
O5 S2 O4 113.1(2) . . ?
O5 S2 O6 116.33(18) . . ?
O5 S2 C51 103.99(17) . . ?
O6 S2 O4 114.88(18) . . ?
O6 S2 C51 104.19(18) . . ?
F4 C51 S2 112.2(3) . . ?
F4 C51 F6 105.0(3) . . ?
F5 C51 S2 112.3(3) . . ?
F5 C51 F4 109.2(3) . . ?
F5 C51 F6 106.9(3) . . ?
F6 C51 S2 110.9(3) . . ?
O7 S3 C50 102.05(18) . . ?
O8 S3 O7 115.4(2) . . ?
O8 S3 O9 113.17(19) . . ?
O8 S3 C50 102.73(17) . . ?
O9 S3 O7 116.5(2) . . ?
O9 S3 C50 104.59(17) . . ?
F7 C50 S3 111.6(2) . . ?
F8 C50 S3 110.7(3) . . ?
F8 C50 F7 106.6(3) . . ?
F9 C50 S3 112.1(2) . . ?
F9 C50 F7 106.8(3) . . ?
F9 C50 F8 108.9(3) . . ?
N7 C52 C53 179.4(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

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 154.8(2) . . . . ?
Cr1 N1 C9 C4 -146.01(19) . . . . ?
Cr1 N1 C9 C8 31.8(3) . . . . ?
Cr1 N2 C10 C8 -2.8(3) . . . . ?
Cr1 N2 C10 C11 179.9(2) . . . . ?
Cr1 N2 C14 C13 -179.8(2) . . . . ?
Cr1 N2 C14 C15 -3.0(3) . . . . ?
Cr1 N3 C22 C21 157.1(2) . . . . ?
Cr1 N3 C23 C15 29.4(3) . . . . ?
Cr1 N3 C23 C19 -149.7(2) . . . . ?
Cr1 N4 C24 C25 151.7(2) . . . . ?
Cr1 N4 C28 C27 -144.05(19) . . . . ?
Cr1 N4 C28 C32 34.5(3) . . . . ?
Cr1 N5 C33 C32 -4.8(3) . . . . ?
Cr1 N5 C33 C34 178.16(19) . . . . ?
Cr1 N5 C39 C38 -177.2(2) . . . . ?
Cr1 N5 C39 C40 -1.5(3) . . . . ?
Cr1 N6 C47 C46 156.9(2) . . . . ?
Cr1 N6 C48 C40 30.4(3) . . . . ?
Cr1 N6 C48 C44 -149.2(2) . . . . ?
O36 C35 C38 C39 176.8(3) . . . . ?
N1 C1 C2 C3 -5.8(4) . . . . ?
N2 C10 C11 C12 -0.8(5) . . . . ?
N2 C14 C15 C16 153.8(3) . . . . ?
N2 C14 C15 C23 -37.4(4) . . . . ?
N4 C24 C25 C26 -5.7(4) . . . . ?
N4 C28 C32 C31 -170.3(2) . . . . ?
N4 C28 C32 C33 18.3(4) . . . . ?
N5 C33 C34 C35 -1.9(4) . . . . ?
N5 C39 C40 C41 150.9(3) . . . . ?
N5 C39 C40 C48 -39.3(4) . . . . ?
C1 N1 C9 C4 13.4(3) . . . . ?
C1 N1 C9 C8 -168.8(2) . . . . ?
C1 C2 C3 C4 5.9(4) . . . . ?
C2 C3 C4 C5 -176.3(3) . . . . ?
C2 C3 C4 C9 3.2(4) . . . . ?
C3 C4 C5 C6 -177.3(3) . . . . ?
C3 C4 C9 N1 -12.9(4) . . . . ?
C3 C4 C9 C8 169.2(2) . . . . ?
C4 C5 C6 C7 5.6(4) . . . . ?
C5 C4 C9 N1 166.5(2) . . . . ?
C5 C4 C9 C8 -11.3(4) . . . . ?
C5 C6 C7 C8 -6.5(4) . . . . ?
C6 C7 C8 C9 -1.5(4) . . . . ?
C6 C7 C8 C10 170.1(2) . . . . ?
C7 C8 C9 N1 -167.5(2) . . . . ?
C7 C8 C9 C4 10.3(4) . . . . ?
C7 C8 C10 N2 150.6(3) . . . . ?
C7 C8 C10 C11 -32.1(4) . . . . ?
C8 C10 C11 C12 -178.2(3) . . . . ?
C9 N1 C1 C2 -4.0(4) . . . . ?
C9 C4 C5 C6 3.3(4) . . . . ?
C9 C8 C10 N2 -38.2(4) . . . . ?
C9 C8 C10 C11 139.1(3) . . . . ?
C10 N2 C14 C13 -0.5(4) . . . . ?
C10 N2 C14 C15 176.3(2) . . . . ?
C10 C8 C9 N1 21.2(4) . . . . ?
C10 C8 C9 C4 -161.0(2) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C12 C13 C14 N2 0.5(5) . . . . ?
C12 C13 C14 C15 -176.4(3) . . . . ?
C13 C14 C15 C16 -29.3(4) . . . . ?
C13 C14 C15 C23 139.4(3) . . . . ?
C14 N2 C10 C8 177.9(2) . . . . ?
C14 N2 C10 C11 0.7(4) . . . . ?
C14 C15 C16 C17 165.8(3) . . . . ?
C14 C15 C23 N3 21.8(4) . . . . ?
C14 C15 C23 C19 -159.0(3) . . . . ?
C15 C16 C17 C18 -3.7(5) . . . . ?
C16 C15 C23 N3 -169.3(3) . . . . ?
C16 C15 C23 C19 9.9(4) . . . . ?
C16 C17 C18 C19 4.6(5) . . . . ?
C17 C18 C19 C20 -177.9(3) . . . . ?
C17 C18 C19 C23 1.7(4) . . . . ?
C18 C19 C20 C21 -178.8(3) . . . . ?
C18 C19 C23 N3 170.1(3) . . . . ?
C18 C19 C23 C15 -9.1(4) . . . . ?
C19 C20 C21 C22 5.9(5) . . . . ?
C20 C19 C23 N3 -10.3(4) . . . . ?
C20 C19 C23 C15 170.6(3) . . . . ?
C20 C21 C22 N3 -5.3(5) . . . . ?
C22 N3 C23 C15 -169.8(2) . . . . ?
C22 N3 C23 C19 11.1(4) . . . . ?
C23 N3 C22 C21 -3.4(4) . . . . ?
C23 C15 C16 C17 -3.6(4) . . . . ?
C23 C19 C20 C21 1.6(4) . . . . ?
C24 N4 C28 C27 13.4(3) . . . . ?
C24 N4 C28 C32 -168.1(2) . . . . ?
C24 C25 C26 C27 8.1(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C25 C26 C27 C29 -179.4(3) . . . . ?
C26 C27 C28 N4 -10.8(4) . . . . ?
C26 C27 C28 C32 170.6(2) . . . . ?
C26 C27 C29 C30 -175.8(3) . . . . ?
C27 C28 C32 C31 8.3(4) . . . . ?
C27 C28 C32 C33 -163.1(2) . . . . ?
C27 C29 C30 C31 1.9(4) . . . . ?
C28 N4 C24 C25 -5.1(4) . . . . ?
C28 C27 C29 C30 4.9(4) . . . . ?
C28 C32 C33 N5 -36.0(4) . . . . ?
C28 C32 C33 C34 141.2(3) . . . . ?
C29 C27 C28 N4 168.5(2) . . . . ?
C29 C27 C28 C32 -10.0(4) . . . . ?
C29 C30 C31 C32 -3.6(4) . . . . ?
C30 C31 C32 C28 -1.5(4) . . . . ?
C30 C31 C32 C33 170.3(2) . . . . ?
C31 C32 C33 N5 152.7(2) . . . . ?
C31 C32 C33 C34 -30.2(3) . . . . ?
C32 C33 C34 C35 -179.1(2) . . . . ?
C33 N5 C39 C38 1.0(4) . . . . ?
C33 N5 C39 C40 176.7(2) . . . . ?
C33 C34 C35 O36 -176.0(2) . . . . ?
C33 C34 C35 C38 2.8(4) . . . . ?
C34 C35 C38 C39 -1.8(4) . . . . ?
C35 C38 C39 N5 -0.1(4) . . . . ?
C35 C38 C39 C40 -175.9(2) . . . . ?
C37 O36 C35 C34 -180.0(3) . . . . ?
C37 O36 C35 C38 1.4(5) . . . . ?
C38 C39 C40 C41 -33.2(4) . . . . ?
C38 C39 C40 C48 136.6(3) . . . . ?
C39 N5 C33 C32 177.0(2) . . . . ?
C39 N5 C33 C34 0.0(4) . . . . ?
C39 C40 C41 C42 165.6(3) . . . . ?
C39 C40 C48 N6 22.1(4) . . . . ?
C39 C40 C48 C44 -158.3(2) . . . . ?
C40 C41 C42 C43 -4.2(5) . . . . ?
C41 C40 C48 N6 -168.0(2) . . . . ?
C41 C40 C48 C44 11.6(4) . . . . ?
C41 C42 C43 C44 6.0(5) . . . . ?
C42 C43 C44 C45 -178.3(3) . . . . ?
C42 C43 C44 C48 0.9(5) . . . . ?
C43 C44 C45 C46 -178.9(3) . . . . ?
C43 C44 C48 N6 169.7(3) . . . . ?
C43 C44 C48 C40 -9.9(4) . . . . ?
C44 C45 C46 C47 6.1(4) . . . . ?
C45 C44 C48 N6 -11.0(4) . . . . ?
C45 C44 C48 C40 169.4(3) . . . . ?
C45 C46 C47 N6 -5.5(4) . . . . ?
C47 N6 C48 C40 -168.5(2) . . . . ?
C47 N6 C48 C44 11.9(4) . . . . ?
C48 N6 C47 C46 -3.7(4) . . . . ?
C48 C40 C41 C42 -4.7(4) . . . . ?
C48 C44 C45 C46 1.9(4) . . . . ?
O1 S1 C49 F1 59.3(3) . . . . ?
O1 S1 C49 F2 -59.5(3) . . . . ?
O1 S1 C49 F3 -179.9(3) . . . . ?
O2 S1 C49 F1 179.3(3) . . . . ?
O2 S1 C49 F2 60.5(3) . . . . ?
O2 S1 C49 F3 -59.9(3) . . . . ?
O3 S1 C49 F1 -61.3(3) . . . . ?
O3 S1 C49 F2 179.9(2) . . . . ?
O3 S1 C49 F3 59.5(3) . . . . ?
O4 S2 C51 F4 -64.7(3) . . . . ?
O4 S2 C51 F5 58.7(3) . . . . ?
O4 S2 C51 F6 178.3(3) . . . . ?
O5 S2 C51 F4 53.1(4) . . . . ?
O5 S2 C51 F5 176.6(3) . . . . ?
O5 S2 C51 F6 -63.9(3) . . . . ?
O6 S2 C51 F4 175.4(3) . . . . ?
O6 S2 C51 F5 -61.1(3) . . . . ?
O6 S2 C51 F6 58.4(3) . . . . ?
O7 S3 C50 F7 -52.7(3) . . . . ?
O7 S3 C50 F8 65.9(3) . . . . ?
O7 S3 C50 F9 -172.3(3) . . . . ?
O8 S3 C50 F7 67.2(3) . . . . ?
O8 S3 C50 F8 -174.3(3) . . . . ?
O8 S3 C50 F9 -52.5(3) . . . . ?
O9 S3 C50 F7 -174.4(3) . . . . ?
O9 S3 C50 F8 -55.9(3) . . . . ?
O9 S3 C50 F9 65.9(3) . . . . ?

_olex2_date_sample_data_collection 2020-03-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.834
####################################################################### 
# 
# 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_jr267
_database_code_depnum_ccdc_archive 'CCDC 2015188'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_audit_creation_date             2020-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H15 Cl3 Cr N3'
_chemical_formula_sum            'C23 H15 Cl3 Cr N3'
_chemical_formula_weight         491.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H14 Cr1 Cl3 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5368(2)
_cell_length_b                   12.0583(2)
_cell_length_c                   13.3923(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.770(2)
_cell_angle_gamma                90
_cell_volume                     1966.36(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.1900
_cell_measurement_theta_min      3.3410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.669
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0666
1 -1 1 0.0895
4 -2 -5 0.0950
0 -1 1 0.0761
-1 -1 0 0.0666
1 1 0 0.0590
0 0 1 0.0843
-1 1 0 0.0601
0 -1 -1 0.0733

_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.126
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9969 0.9984 -1.0060 0.0326 -0.2284 -0.0164
0.9969 -0.9984 1.0060 -0.0326 0.2284 0.0164
4.0091 -2.0197 -4.9915 0.0070 0.0494 0.7271
-0.0030 -0.9975 1.0036 -0.0994 0.1372 -0.0404
-1.0007 -0.9996 0.0000 -0.1751 -0.0383 -0.0142
1.0007 0.9996 -0.0000 0.1751 0.0383 0.0142
-0.0022 0.0030 1.0012 0.0088 0.0843 -0.0830
-0.9991 1.0014 -0.0048 0.0414 -0.1442 -0.0993
0.0014 -1.0035 -0.9988 -0.1170 -0.0313 0.1255

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.389
_diffrn_reflns_theta_min         5.162
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  54.50   0.30    0.30    --   24.00  80.00   3.66   85
  2  ω     41.00  66.50   0.30    0.30    --   36.00  80.00  46.82   85
  3  ω     45.00  70.50   0.30    0.30    --   40.00  80.00 162.07   85
  4  ω     45.00  70.50   0.30    0.30    --   40.00  80.00  17.39   85
  5  ω     45.00  70.20   0.30    0.30    --   40.00  80.00  72.74   84
  6  ω     41.00  66.50   0.30    0.30    --   36.00  80.00-104.11   85
  7  ω     21.00  46.50   0.30    0.30    --   16.00  80.00-157.19   85
  8  ω     33.00  58.50   0.30    0.30    --   28.00  80.00-173.70   85
  9  ω     49.00  74.50   0.30    0.30    --   44.00  79.00-175.47   85
 10  ω     53.00  78.20   0.30    0.30    --   48.00  80.00-145.09   84
 11  ω     45.00  70.50   0.30    0.30    --   40.00  79.00-134.94   85
 12  ω     49.00  74.50   0.30    0.30    --   44.00  79.00-101.36   85
 13  ω     49.00  74.20   0.30    0.30    --   44.00  79.00 -43.14   84
 14  ω     41.00  66.50   0.30    0.30    --   36.00  79.00  -4.99   85
 15  ω     24.00  49.50   0.30    0.30    --   16.00  74.00 -22.29   85
 16  ω     27.00  51.90   0.30    0.30    --   20.00  76.00  83.98   83
 17  ω     34.00  59.50   0.30    0.30    --   28.00  78.00 115.27   85
 18  ω     46.00  71.50   0.30    0.30    --   40.00  78.00 135.59   85
 19  ω     42.00  67.50   0.30    0.30    --   36.00  78.00 124.64   85
 20  ω     61.00  86.50   0.30    0.30    --   48.00  61.00 112.99   85
 21  ω     61.00  86.50   0.30    0.30    --   48.00  61.00  38.70   85
 22  ω     53.00  78.20   0.30    0.30    --   40.00  61.00 -35.46   84
 23  ω     40.00  65.20   0.30    0.30    --   28.00  62.00 -33.92   84
 24  ω    -11.00  14.20   0.30    0.30    --   -4.00  98.00-130.20   84
 25  ω      9.00  34.50   0.30    0.30    --   12.00  92.00-106.36   85
 26  ω    -33.00  -6.90   0.30    0.30    --  -12.00 117.00  71.14   87
 27  ω     -2.00  23.20   0.30    0.30    --    4.00  96.00  82.22   84
 28  ω     15.00  40.50   0.30    0.30    --   16.00  89.00 120.26   85
 29  ω    -43.00 -16.00   0.30    0.30    --  -28.00 125.00 117.17   90
 30  ω    -58.00 -23.20   0.30    0.30    --  -60.50 125.00 151.70  116
 31  ω    -49.00 -19.90   0.30    0.30    --  -52.43 125.00  90.00   97
 32  ω    -61.00 -16.00   0.30    0.30    --  -52.43 125.00 -30.00  150
 33  ω    -74.00 -14.00   0.30    0.30    --  -52.43 125.00 -90.00  200
 34  ω    -41.00 -14.90   0.30    0.30    --  -52.43 125.00-120.00   87
 35  ω     77.00 102.20   0.30    0.30    --   72.00  79.00 -77.12   84
 36  ω     75.00 100.50   0.30    0.30    --   68.00  76.00-155.85   85
 37  ω     75.00 100.50   0.30    0.30    --   68.00  76.00 -38.16   85
 38  ω     64.00  89.50   0.30    0.30    --   52.00  63.00-149.56   85
 39  ω     72.00  97.50   0.30    0.30    --   60.00  64.00   7.43   85
 40  ω     68.00  93.50   0.30    0.30    --   56.00  63.00  -9.00   85
 41  ω     81.00 106.20   0.30    0.30    --   75.25  79.00  60.10   84
 42  ω     81.00 106.50   0.30    0.30    --   75.25  79.00 169.51   85
 43  ω     72.00  97.50   0.30    0.30    --   64.00  74.00 157.10   85
 44  ω     88.00 113.20   0.30    0.30    --   75.25  61.00 119.61   84
 45  ω     64.00  89.50   0.30    0.30    --   52.00  63.00 140.94   85
 46  ω     68.00  93.20   0.30    0.30    --   56.00  62.00  90.77   84
 47  ω     89.00 114.20   0.30    0.30    --   75.25  55.00  32.97   84
 48  ω     89.00 114.20   0.30    0.30    --   75.25  46.00  60.82   84
 49  ω     89.00 114.20   0.30    0.30    --   75.25  55.00 -29.27   84
 50  ω     72.00  97.50   0.30    0.30    --   60.00  62.00 -84.75   85
 51  ω     73.00  98.50   0.30    0.30    --   60.00  61.00-108.83   85
 52  ω     92.00 117.20   0.30    0.30    --   75.25  40.00-119.53   84
 53  ω     89.00 114.20   0.30    0.30    --   75.25  53.00 -71.14   84
 54  ω     92.00 117.20   0.30    0.30    --   75.25  39.00 -70.23   84
 55  ω     84.00 115.80   0.30    0.30    --   75.25  29.00  10.65  106
 56  ω     66.00 109.20   0.30    0.30    --   75.25  20.00 -77.75  144
 57  ω     91.00 116.50   0.30    0.30    --   75.25  38.00  25.82   85
 58  ω     91.00 118.00   0.30    0.30    --   75.25  41.00  87.31   90
 59  ω     91.00 116.50   0.30    0.30    --   75.25  41.00 157.49   85
 60  ω     87.00 112.20   0.30    0.30    --   75.25  27.00 128.26   84
 61  ω     65.00 109.10   0.30    0.30    --   75.25  15.00   2.23  147
 62  ω     88.00 113.20   0.30    0.30    --   75.25   7.00 115.92   84
 63  ω     47.00  84.20   0.30    0.30    --   75.25   7.00 115.92  124
 64  ω     56.00 102.20   0.30    0.30    --   75.25   2.00  64.24  154
 65  ω     89.00 114.80   0.30    0.30    --   75.25  15.00-124.43   86
 66  ω     90.00 115.80   0.30    0.30    --   75.25  17.00-152.59   86
 67  ω     53.00  83.00   0.30    0.30    --   75.25  17.00-152.59  100
 68  ω     44.00 102.20   0.30    0.30    --   75.25   1.00-169.72  194
 69  ω     72.00 112.20   0.30    0.30    --   75.25   5.00-140.27  134
 70  ω     46.00  93.10   0.30    0.30    --   69.88   0.00 -60.00  157
 71  ω     45.00  88.20   0.30    0.30    --   75.25   0.00 -40.39  144
 72  ω     62.00  96.80   0.30    0.30    --   75.25   1.00  -9.92  116
 73  ω     36.00 103.20   0.30    0.30    --   69.88   0.00   0.00  224
 74  ω     41.00  97.10   0.30    0.30    --   69.88   0.00 150.00  187
 75  ω     44.00  69.20   0.30    0.30    --   75.25 -78.00 -87.73   84
 76  ω     46.00  77.80   0.30    0.30    --   69.88-125.00-150.00  106
 77  ω     35.00  60.80   0.30    0.30    --   68.73-125.00-180.00   86
 78  ω     34.00  59.80   0.30    0.30    --   69.88-125.00 -90.00   86
 79  ω     39.00  64.80   0.30    0.30    --   69.88-125.00 -30.00   86
 80  ω     48.00 112.20   0.30    0.30    --   75.25-146.00  74.57  214
 81  ω     39.00  92.10   0.30    0.30    --   69.88-125.00  90.00  177
 82  ω     39.00  64.80   0.30    0.30    --   68.73-125.00 150.00   86
 83  ω     67.00 110.20   0.30    0.30    --   75.25-146.00   1.73  144
 84  ω     36.00  79.20   0.30    0.30    --   75.25-125.00  38.97  144
 85  ω     68.00  93.80   0.30    0.30    --   69.88-125.00 -30.00   86
 86  ω     66.00  97.50   0.30    0.30    --   75.25-121.00 -81.07  105
 87  ω     34.00  61.00   0.30    0.30    --   75.25-121.00 -81.07   90
 88  ω     40.00  65.80   0.30    0.30    --   75.25-120.00-164.33   86
 89  ω     69.00  97.80   0.30    0.30    --   75.25-120.00-164.33   96
 90  ω     66.00  93.00   0.30    0.30    --   68.73-125.00-180.00   90
 91  ω     37.00  93.10   0.30    0.30    --   69.88-125.00-120.00  187
 92  ω     70.00  95.50   0.30    0.30    --   75.25-115.00  -9.12   85
 93  ω     35.00  62.90   0.30    0.30    --   75.25-115.00  -9.12   93
 94  ω     37.00  61.90   0.30    0.30    --   75.25-115.00  91.86   83
 95  ω     66.00  94.80   0.30    0.30    --   75.25-115.00  91.86   96
 96  ω     36.00  95.10   0.30    0.30    --   75.25-118.00 114.41  197
 97  ω     37.00  64.00   0.30    0.30    --   75.25-114.00 143.75   90
 98  ω     70.00  95.20   0.30    0.30    --   75.25-114.00 143.75   84
 99  ω     40.00  88.00   0.30    0.30    --   75.25-107.00 168.49  160
100  ω     37.00  84.10   0.30    0.30    --   75.25-111.00  11.17  157
101  ω     36.00  70.80   0.30    0.30    --   75.25-112.00 -62.52  116
102  ω     45.00  81.00   0.30    0.30    --   75.25-104.00-116.61  120
103  ω    -55.00 -29.80   0.30    0.30    --  -24.00 -79.00 -80.60   84
104  ω    -64.00 -38.50   0.30    0.30    --  -32.00 -77.00-159.70   85
105  ω    -56.00 -30.80   0.30    0.30    --  -24.00 -77.00-133.81   84
106  ω    -91.00 -65.20   0.30    0.30    --  -60.50 -80.00 -65.45   86
107  ω    -92.00 -65.00   0.30    0.30    --  -60.50 -80.00 -39.27   90
108  ω    -91.00 -66.70   0.30    0.30    --  -60.50 -79.00 -25.52   81
109  ω    -91.00 -66.70   0.30    0.30    --  -60.50 -78.00   5.86   81
110  ω    -92.00 -66.50   0.30    0.30    --  -60.50 -80.00  38.88   85
111  ω    -93.00 -67.50   0.30    0.30    --  -60.50 -76.00  53.56   85
112  ω   -100.00 -74.50   0.30    0.30    --  -60.50 -58.00  89.19   85
113  ω    -92.00 -66.80   0.30    0.30    --  -60.50 -80.00  89.03   84
114  ω    -99.00 -73.50   0.30    0.30    --  -60.50 -60.00 140.37   85
115  ω    -99.00 -73.80   0.30    0.30    --  -60.50 -59.00 158.60   84
116  ω   -100.00 -74.50   0.30    0.30    --  -60.50 -58.00 120.55   85
117  ω    -92.00 -50.90   0.30    0.30    --  -60.50 -22.00 -29.13  137
118  ω   -104.00 -75.20   0.30    0.30    --  -60.50 -36.00 -47.70   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0669340000
_diffrn_orient_matrix_UB_12      0.1081357000
_diffrn_orient_matrix_UB_13      0.0086095000
_diffrn_orient_matrix_UB_21      0.0909643000
_diffrn_orient_matrix_UB_22      -0.0527849000
_diffrn_orient_matrix_UB_23      0.0845214000
_diffrn_orient_matrix_UB_31      0.0569622000
_diffrn_orient_matrix_UB_32      -0.0427754000
_diffrn_orient_matrix_UB_33      -0.0826074000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1976
_reflns_number_total             2005
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_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         0.323
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.074
_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)+(0.0404P)²+1.6720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12)
;
_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 0.60488(2) 0.750000 0.01882(11) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.80025(4) 0.750000 0.02650(13) Uani 1 2 d S T P . .
Cl2 Cl 0.66998(3) 0.60788(3) 0.70884(3) 0.02592(11) Uani 1 1 d . . . . .
N1 N 0.42635(10) 0.59558(10) 0.59395(10) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.500000 0.43415(14) 0.750000 0.0207(3) Uani 1 2 d S T P . .
C1 C 0.44498(12) 0.67615(13) 0.53238(11) 0.0257(3) Uani 1 1 d . . . . .
H1 H 0.511646 0.716728 0.552107 0.031 Uiso 1 1 calc R U . . .
C2 C 0.37114(13) 0.70393(13) 0.44005(12) 0.0276(3) Uani 1 1 d . . . . .
H2 H 0.389217 0.759432 0.396498 0.033 Uiso 1 1 calc R U . . .
C3 C 0.27278(12) 0.65017(13) 0.41343(11) 0.0262(3) Uani 1 1 d . . . . .
H3 H 0.219290 0.671481 0.353571 0.031 Uiso 1 1 calc R U . . .
C4 C 0.25114(12) 0.56230(12) 0.47585(11) 0.0242(3) Uani 1 1 d . . . . .
C5 C 0.33416(11) 0.53173(12) 0.56314(10) 0.0215(3) Uani 1 1 d . . . . .
C6 C 0.14870(13) 0.50754(13) 0.45573(12) 0.0279(3) Uani 1 1 d . . . . .
H6 H 0.091795 0.528854 0.398484 0.033 Uiso 1 1 calc R U . . .
C7 C 0.13173(12) 0.42392(14) 0.51879(13) 0.0301(3) Uani 1 1 d . . . . .
H7 H 0.060738 0.392018 0.509363 0.036 Uiso 1 1 calc R U . . .
C8 C 0.21879(13) 0.38449(12) 0.59786(13) 0.0265(3) Uani 1 1 d . . . . .
H8 H 0.206965 0.322005 0.637079 0.032 Uiso 1 1 calc R U . . .
C9 C 0.32073(11) 0.43445(12) 0.61965(11) 0.0227(3) Uani 1 1 d . . . . .
C10 C 0.41433(12) 0.37748(12) 0.69039(11) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.41345(12) 0.26160(12) 0.68948(11) 0.0250(3) Uani 1 1 d . . . . .
H11 H 0.353382 0.222819 0.647290 0.030 Uiso 1 1 calc R U . . .
C12 C 0.500000 0.20359(17) 0.750000 0.0261(4) Uani 1 2 d S T P . .
H12 H 0.499999 0.124804 0.750001 0.031 Uiso 1 2 calc R 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 Cl1 2.3559(5) . ?
Cr1 Cl2 2.3251(3) 2_656 ?
Cr1 Cl2 2.3250(3) . ?
Cr1 N1 2.0770(13) 2_656 ?
Cr1 N1 2.0770(13) . ?
Cr1 N2 2.0587(17) . ?
N1 C1 1.3305(19) . ?
N1 C5 1.3682(18) . ?
N2 C10 1.3599(17) . ?
N2 C10 1.3599(17) 2_656 ?
C1 H1 0.9500 . ?
C1 C2 1.397(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(2) . ?
C4 C5 1.417(2) . ?
C4 C6 1.412(2) . ?
C5 C9 1.427(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.410(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(2) . ?
C9 C10 1.489(2) . ?
C10 C11 1.397(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3802(18) . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cr1 Cl1 89.108(10) 2_656 . ?
Cl2 Cr1 Cl1 89.107(10) . . ?
Cl2 Cr1 Cl2 178.21(2) . 2_656 ?
N1 Cr1 Cl1 93.09(3) . . ?
N1 Cr1 Cl1 93.09(3) 2_656 . ?
N1 Cr1 Cl2 91.51(4) 2_656 . ?
N1 Cr1 Cl2 88.59(4) . . ?
N1 Cr1 Cl2 88.58(4) 2_656 2_656 ?
N1 Cr1 Cl2 91.51(4) . 2_656 ?
N1 Cr1 N1 173.81(7) . 2_656 ?
N2 Cr1 Cl1 180.0 . . ?
N2 Cr1 Cl2 90.893(10) . . ?
N2 Cr1 Cl2 90.892(10) . 2_656 ?
N2 Cr1 N1 86.91(3) . 2_656 ?
N2 Cr1 N1 86.91(3) . . ?
C1 N1 Cr1 118.86(10) . . ?
C1 N1 C5 118.97(13) . . ?
C5 N1 Cr1 118.37(9) . . ?
C10 N2 Cr1 120.16(9) . . ?
C10 N2 Cr1 120.16(9) 2_656 . ?
C10 N2 C10 119.68(17) . 2_656 ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.11(14) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.01(14) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.35(14) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.41(13) . . ?
C6 C4 C3 122.07(14) . . ?
C6 C4 C5 119.48(14) . . ?
N1 C5 C4 120.30(13) . . ?
N1 C5 C9 120.02(12) . . ?
C4 C5 C9 119.68(13) . . ?
C4 C6 H6 120.1 . . ?
C7 C6 C4 119.77(14) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.48(14) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.59(14) . . ?
C9 C8 H8 119.2 . . ?
C5 C9 C10 122.81(12) . . ?
C8 C9 C5 117.83(13) . . ?
C8 C9 C10 118.89(13) . . ?
N2 C10 C9 122.30(13) . . ?
N2 C10 C11 120.73(13) . . ?
C11 C10 C9 116.90(13) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.88(14) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C11 119.09(19) 2_656 . ?
C11 C12 H12 120.5 2_656 . ?
C11 C12 H12 120.5 . . ?

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 -153.38(12) . . . . ?
Cr1 N1 C5 C4 147.38(11) . . . . ?
Cr1 N1 C5 C9 -31.94(17) . . . . ?
Cr1 N2 C10 C9 3.04(15) . . . . ?
Cr1 N2 C10 C11 179.83(10) . . . . ?
N1 C1 C2 C3 3.3(2) . . . . ?
N1 C5 C9 C8 168.14(13) . . . . ?
N1 C5 C9 C10 -19.8(2) . . . . ?
N2 C10 C11 C12 0.33(19) . . . . ?
C1 N1 C5 C4 -10.4(2) . . . . ?
C1 N1 C5 C9 170.26(13) . . . . ?
C1 C2 C3 C4 -4.6(2) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
C2 C3 C4 C6 176.35(14) . . . . ?
C3 C4 C5 N1 9.0(2) . . . . ?
C3 C4 C5 C9 -171.69(13) . . . . ?
C3 C4 C6 C7 -179.45(15) . . . . ?
C4 C5 C9 C8 -11.2(2) . . . . ?
C4 C5 C9 C10 160.85(13) . . . . ?
C4 C6 C7 C8 -6.2(2) . . . . ?
C5 N1 C1 C2 4.3(2) . . . . ?
C5 C4 C6 C7 -1.8(2) . . . . ?
C5 C9 C10 N2 37.0(2) . . . . ?
C5 C9 C10 C11 -139.94(14) . . . . ?
C6 C4 C5 N1 -168.78(13) . . . . ?
C6 C4 C5 C9 10.5(2) . . . . ?
C6 C7 C8 C9 5.4(2) . . . . ?
C7 C8 C9 C5 3.3(2) . . . . ?
C7 C8 C9 C10 -169.02(14) . . . . ?
C8 C9 C10 N2 -151.06(13) . . . . ?
C8 C9 C10 C11 32.0(2) . . . . ?
C9 C10 C11 C12 177.30(11) . . . . ?
C10 N2 C10 C9 -176.96(15) 2_656 . . . ?
C10 N2 C10 C11 -0.16(10) 2_656 . . . ?
C10 C11 C12 C11 -0.16(9) . . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.270
_oxdiff_exptl_absorpt_empirical_full_min 0.751
####################################################################### 
# 
# 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_jr272
_database_code_depnum_ccdc_archive 'CCDC 2015189'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_audit_creation_date             2020-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C38 H26 Cr N6, 2.826(F6 P), 0.174(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C42.17 H32 Cr F17.48 N8 O0.52 P2.83 S0.17'
_chemical_formula_weight         1136.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         
'C42.175 H32 Cr1 F17.474 N8 O0.526 P2.825 S0.175'
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'
S S 0.3331 0.5567 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.10349(6)
_cell_length_b                   17.98863(8)
_cell_length_c                   28.79512(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8859.35(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    64902
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      74.1070
_cell_measurement_theta_min      2.4620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.261
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4574
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.1240
1 0 -3 0.0897
-1 2 2 0.1066
1 1 3 0.1595
-1 2 0 0.1140
0 0 1 0.1137
0 0 -1 0.0752
-1 -1 2 0.1148
1 1 0 0.1770
1 -1 0 0.1189
-2 -2 1 0.1138

_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.189
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0006 1.0001 0.0005 0.0838 -0.0836 0.0381
1.0006 -0.0000 -3.0008 0.0754 0.1182 -0.1193
-1.0012 2.0008 2.0023 0.0451 -0.2149 0.0279
0.9996 1.0012 3.0026 -0.1215 -0.1456 -0.0728
-1.0009 2.0006 0.0014 0.1242 -0.1486 -0.0005
-0.0001 0.0001 1.0004 -0.0396 -0.0331 0.0142
0.0001 -0.0001 -1.0004 0.0396 0.0331 -0.0142
-1.0002 -1.0006 1.9995 -0.0763 -0.0201 0.1438
0.9999 1.0008 0.0014 -0.0028 -0.0462 -0.1154
1.0006 -1.0001 -0.0005 -0.0838 0.0836 -0.0381
-2.0000 -2.0015 0.9977 -0.0339 0.0592 0.2449

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            95378
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.427
_diffrn_reflns_theta_min         3.069
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -26.00   0.50    1.50    --  -52.43 125.00-180.00   62
  2  ω    -80.00 -44.00   0.50    1.50    --  -52.43   0.00  30.00   72
  3  ω    -73.00 -13.00   0.50    1.50    --  -52.43 125.00 -60.00  120
  4  ω     42.00 100.00   0.50    1.50    --   69.83   0.00 -30.00  116
  5  ω     42.00 104.00   0.50    1.50    --   69.83  15.00   0.00  124
  6  ω     46.00  92.00   0.50    1.50    --   69.83  15.00  60.00   92
  7  ω     34.00  59.00   0.50    1.50    --   72.00-106.00  32.74   50
  8  ω     65.00  90.00   0.50    1.50    --   75.25  22.00-126.69   50
  9  ω     41.00  82.00   0.50    1.50    --   75.25 -97.00 -11.91   82
 10  ω     43.00  69.00   0.50    1.50    --   75.25-129.00  53.92   52
 11  ω     51.00  77.00   0.50    1.50    --   75.25-101.00 162.48   52
 12  ω     52.00  77.00   0.50    1.50    --   75.25 -94.00  46.80   50
 13  ω     38.00  78.00   0.50    1.50    --   75.25-103.00 -15.60   80
 14  ω     60.00 105.00   0.50    1.50    --   75.25   1.00  88.32   90
 15  ω     41.00  82.00   0.50    1.50    --   75.25-102.00-140.87   82
 16  ω     38.00  83.00   0.50    1.50    --   75.25-104.00-112.59   90
 17  ω     43.00  69.00   0.50    1.50    --   75.25 -77.00 -12.91   52
 18  ω     44.00  69.00   0.50    1.50    --   75.25 -81.00  99.73   50
 19  ω     85.00 110.00   0.50    1.50    --   75.25   1.00  30.78   50
 20  ω     62.00  88.00   0.50    1.50    --   75.25   7.00-103.59   52
 21  ω     67.00 110.00   0.50    1.50    --   75.25   1.00-126.55   86
 22  ω     84.00 115.00   0.50    1.50    --   75.25  16.00 121.81   62
 23  ω     73.00  98.00   0.50    1.50    --   75.25  21.00 147.93   50
 24  ω     65.00 111.00   0.50    1.50    --   75.25  17.00  33.46   92
 25  ω     35.00  60.00   0.50    1.50    --   75.25 -53.00 107.38   50
 26  ω     51.00  87.00   0.50    1.50    --   75.25   3.00 -42.47   72
 27  ω     43.00  68.00   0.50    1.50    --   75.25   4.00-162.90   50
 28  ω     42.00  84.00   0.50    1.50    --   75.25-102.00  49.93   84
 29  ω     45.00  70.00   0.50    1.50    --   75.25 -96.00 -94.06   50
 30  ω     40.00  69.00   0.50    1.50    --   75.25-107.00 102.03   58
 31  ω     45.00  78.00   0.50    1.50    --   75.25 -94.00  28.78   66
 32  ω     69.00  94.00   0.50    1.50    --   75.25  22.00  -0.51   50
 33  ω     34.00  71.00   0.50    1.50    --   75.25-122.00 -55.65   74
 34  ω     39.00  64.00   0.50    1.50    --   75.25-100.00  81.32   50
 35  ω     41.00  66.00   0.50    1.50    --   75.25 -73.00-158.29   50
 36  ω     89.00 109.00   0.50    1.50    --   75.25  22.00  69.71   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0432670000
_diffrn_orient_matrix_UB_12      0.0404730000
_diffrn_orient_matrix_UB_13      -0.0395447000
_diffrn_orient_matrix_UB_21      0.0187605000
_diffrn_orient_matrix_UB_22      -0.0648535000
_diffrn_orient_matrix_UB_23      -0.0331222000
_diffrn_orient_matrix_UB_31      -0.0767267000
_diffrn_orient_matrix_UB_32      -0.0386442000
_diffrn_orient_matrix_UB_33      0.0141787000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8817
_reflns_number_total             8997
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_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         1.594
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.062
_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     712
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.035
_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)+(0.0594P)²+12.0072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1206
_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
2. Restrained distances
 S1-O1 \\sim S1-O2 \\sim S1-O3
 with sigma of 0.02
 F19-C41 \\sim F20-C41 \\sim F21-C41
 with sigma of 0.02
 P3-F16 \\sim P3-F14 \\sim P3-F15 \\sim P3-F18 \\sim P3-F17 \\sim P3-F13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F14) = Uanis(O2)
Uanis(F13) = Uanis(O1)
4. Rigid body (RIGU) restrains
 F17, P3, F13, F15, F18, F14, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, O2, S1, C41, O1, F19, F20, F21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O2)=Sof(F19)=Sof(S1)=Sof(C41)=Sof(F20)=Sof(F21)=Sof(O3)=Sof(O1)=1-FVAR(1)
 Sof(P3)=Sof(F13)=Sof(F15)=Sof(F18)=Sof(F17)=Sof(F14)=Sof(F16)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C24(H24), C6(H6), C2(H2), C12(H12), C11(H11), C37(H37),
 C38(H38), C7(H7), C13(H13), C3(H3), C16(H16), C17(H17), C23(H23), C35(H35),
 C36(H36), C18(H18), C25(H25), C32(H32), C30(H30), C27(H27), C31(H31), C26(H26),
  C22(H22), C21(H21)
6.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C39(H39A,H39B,H39C)
;
_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 0.37829(2) 0.22202(2) 0.61793(2) 0.01993(10) Uani 1 1 d . . . . .
P2 P 0.53900(4) 0.50118(4) 0.71898(2) 0.03537(15) Uani 1 1 d . . . . .
P1 P 0.29226(4) 0.50427(4) 0.53682(2) 0.03784(16) Uani 1 1 d . . . . .
P3 P 0.32274(6) 0.35750(7) 0.82956(7) 0.0321(3) Uani 0.826(5) 1 d D . P A 1
F13 F 0.4047(2) 0.36388(17) 0.85730(19) 0.0467(8) Uani 0.826(5) 1 d D . P A 1
O2 O 0.276(3) 0.365(2) 0.8783(17) 0.0517(12) Uani 0.174(5) 1 d D . P A 2
N2 N 0.32556(10) 0.21410(9) 0.55508(6) 0.0216(3) Uani 1 1 d . . . . .
F1 F 0.32823(12) 0.58644(10) 0.54256(7) 0.0623(5) Uani 1 1 d . . . . .
N1 N 0.43151(10) 0.12128(10) 0.60514(6) 0.0218(3) Uani 1 1 d . . . . .
N5 N 0.43764(11) 0.23300(10) 0.67696(6) 0.0247(4) Uani 1 1 d . . . . .
N6 N 0.47448(10) 0.28261(10) 0.59641(6) 0.0237(4) Uani 1 1 d . . . . .
F19 F 0.3248(10) 0.4645(7) 0.7980(5) 0.069(4) Uani 0.174(5) 1 d D . P A 2
N4 N 0.30373(11) 0.17035(10) 0.66516(6) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.31779(11) 0.31930(10) 0.63190(7) 0.0267(4) Uani 1 1 d . . . . .
F15 F 0.3193(3) 0.2703(2) 0.8420(2) 0.0603(14) Uani 0.826(5) 1 d D . P A 1
F3 F 0.21166(11) 0.53412(14) 0.55689(8) 0.0742(6) Uani 1 1 d . . . . .
F9 F 0.60107(13) 0.53299(13) 0.75507(8) 0.0735(6) Uani 1 1 d . . . . .
F5 F 0.26225(14) 0.52459(13) 0.48580(7) 0.0745(6) Uani 1 1 d . . . . .
F8 F 0.55418(18) 0.57144(12) 0.68637(7) 0.0864(8) Uani 1 1 d . . . . .
F4 F 0.25535(15) 0.42364(11) 0.53162(9) 0.0795(7) Uani 1 1 d . . . . .
F11 F 0.52481(18) 0.43286(11) 0.75173(8) 0.0841(8) Uani 1 1 d . . . . .
F2 F 0.32189(15) 0.48609(14) 0.58798(8) 0.0802(7) Uani 1 1 d . . . . .
F10 F 0.47493(12) 0.54840(13) 0.74586(9) 0.0768(6) Uani 1 1 d . . . . .
C5 C 0.46759(12) 0.11035(11) 0.56304(7) 0.0220(4) Uani 1 1 d . . . . .
F18 F 0.36744(15) 0.33797(16) 0.78258(10) 0.0589(8) Uani 0.826(5) 1 d D . P A 1
C9 C 0.44237(12) 0.14911(11) 0.52247(7) 0.0225(4) Uani 1 1 d . . . . .
C34 C 0.53088(13) 0.29169(12) 0.62940(8) 0.0256(4) Uani 1 1 d . . . . .
C4 C 0.53169(12) 0.06003(12) 0.55984(8) 0.0251(4) Uani 1 1 d . . . . .
F17 F 0.24131(13) 0.35101(19) 0.80247(10) 0.0638(8) Uani 0.826(5) 1 d D . P A 1
F12 F 0.47704(15) 0.47171(15) 0.68296(9) 0.0930(9) Uani 1 1 d . . . . .
F6 F 0.37306(13) 0.47606(18) 0.51605(11) 0.1015(10) Uani 1 1 d . . . . .
C10 C 0.36486(12) 0.18658(11) 0.51755(7) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.44943(13) 0.07633(12) 0.64040(8) 0.0255(4) Uani 1 1 d . . . . .
H1 H 0.422076 0.082672 0.668840 0.031 Uiso 1 1 calc R U . . .
C33 C 0.51022(13) 0.26162(12) 0.67546(8) 0.0271(4) Uani 1 1 d . . . . .
C8 C 0.48987(13) 0.14473(12) 0.48349(8) 0.0260(4) Uani 1 1 d . . . . .
H8 H 0.476260 0.173104 0.456866 0.031 Uiso 1 1 calc R U . . .
C20 C 0.23801(13) 0.31583(12) 0.62553(8) 0.0273(5) Uani 1 1 d . . . . .
C24 C 0.23603(13) 0.13604(12) 0.65524(8) 0.0281(5) Uani 1 1 d . . . . .
H24 H 0.222674 0.127148 0.623698 0.034 Uiso 1 1 calc R U . . .
C6 C 0.57634(13) 0.05619(12) 0.51866(8) 0.0282(5) Uani 1 1 d . . . . .
H6 H 0.619527 0.023133 0.516672 0.034 Uiso 1 1 calc R U . . .
C14 C 0.25372(12) 0.24528(12) 0.54899(8) 0.0251(4) Uani 1 1 d . . . . .
C2 C 0.50618(14) 0.02034(12) 0.63800(8) 0.0287(5) Uani 1 1 d . . . . .
H2 H 0.514447 -0.012686 0.663273 0.034 Uiso 1 1 calc R U . . .
C15 C 0.20686(13) 0.27197(12) 0.58907(8) 0.0272(5) Uani 1 1 d . . . . .
C12 C 0.26255(14) 0.22830(13) 0.46677(8) 0.0302(5) Uani 1 1 d . . . . .
H12 H 0.242131 0.235058 0.436385 0.036 Uiso 1 1 calc R U . . .
C11 C 0.33259(13) 0.19191(13) 0.47333(8) 0.0274(4) Uani 1 1 d . . . . .
H11 H 0.358907 0.170392 0.447577 0.033 Uiso 1 1 calc R U . . .
C28 C 0.32495(14) 0.17991(12) 0.71043(8) 0.0281(5) Uani 1 1 d . . . . .
C29 C 0.40475(15) 0.20982(13) 0.71691(8) 0.0286(5) Uani 1 1 d . . . . .
C37 C 0.55241(14) 0.35348(13) 0.54368(9) 0.0315(5) Uani 1 1 d . . . . .
H37 H 0.558854 0.374767 0.513730 0.038 Uiso 1 1 calc R U . . .
F7 F 0.60395(16) 0.45757(17) 0.69233(10) 0.1035(10) Uani 1 1 d . . . . .
C38 C 0.48534(13) 0.31420(12) 0.55447(8) 0.0276(4) Uani 1 1 d . . . . .
H38 H 0.445652 0.309320 0.531589 0.033 Uiso 1 1 calc R U . . .
N44 N 0.54429(16) 0.67961(15) 0.56267(10) 0.0541(6) Uani 1 1 d . . . . .
C7 C 0.55726(13) 0.10009(13) 0.48174(8) 0.0286(5) Uani 1 1 d . . . . .
H7 H 0.589487 0.100507 0.454873 0.034 Uiso 1 1 calc R U . . .
C13 C 0.22249(13) 0.25478(14) 0.50491(8) 0.0298(5) Uani 1 1 d . . . . .
H13 H 0.173787 0.279392 0.501025 0.036 Uiso 1 1 calc R U . . .
C3 C 0.54916(13) 0.01466(13) 0.59833(8) 0.0289(5) Uani 1 1 d . . . . .
H3 H 0.591006 -0.019965 0.596622 0.035 Uiso 1 1 calc R U . . .
C16 C 0.12683(13) 0.25998(14) 0.58827(9) 0.0309(5) Uani 1 1 d . . . . .
H16 H 0.105307 0.228458 0.565094 0.037 Uiso 1 1 calc R U . . .
C17 C 0.07663(14) 0.29331(15) 0.62092(9) 0.0353(6) Uani 1 1 d . . . . .
H17 H 0.022467 0.281623 0.620816 0.042 Uiso 1 1 calc R U . . .
C23 C 0.34624(15) 0.36872(13) 0.66194(9) 0.0359(5) Uani 1 1 d . . . . .
H23 H 0.401399 0.374048 0.663923 0.043 Uiso 1 1 calc R U . . .
C35 C 0.59908(14) 0.33035(13) 0.62051(9) 0.0308(5) Uani 1 1 d . . . . .
H35 H 0.637910 0.335544 0.643877 0.037 Uiso 1 1 calc R U . . .
C36 C 0.60987(14) 0.36140(13) 0.57695(9) 0.0322(5) Uani 1 1 d . . . . .
H36 H 0.656469 0.387926 0.570044 0.039 Uiso 1 1 calc R U . . .
C19 C 0.18722(15) 0.35513(13) 0.65592(9) 0.0343(5) Uani 1 1 d . . . . .
C18 C 0.10540(15) 0.34212(14) 0.65258(9) 0.0364(6) Uani 1 1 d . . . . .
H18 H 0.070580 0.367801 0.672657 0.044 Uiso 1 1 calc R U . . .
C25 C 0.18512(15) 0.11324(15) 0.68997(9) 0.0365(5) Uani 1 1 d . . . . .
H25 H 0.137657 0.088683 0.682332 0.044 Uiso 1 1 calc R U . . .
C32 C 0.55559(16) 0.26421(14) 0.71527(9) 0.0359(5) Uani 1 1 d . . . . .
H32 H 0.607392 0.283228 0.714447 0.043 Uiso 1 1 calc R U . . .
C30 C 0.44703(17) 0.21233(14) 0.75790(8) 0.0367(6) Uani 1 1 d . . . . .
H30 H 0.424378 0.196677 0.786393 0.044 Uiso 1 1 calc R U . . .
C27 C 0.27533(16) 0.15982(15) 0.74638(9) 0.0379(6) Uani 1 1 d . . . . .
H27 H 0.289764 0.168587 0.777763 0.046 Uiso 1 1 calc R U . . .
C40 C 0.70540(18) 0.12326(17) 0.62905(12) 0.0482(7) Uani 1 1 d . . . . .
C31 C 0.52340(17) 0.23834(15) 0.75623(9) 0.0406(6) Uani 1 1 d . . . . .
H31 H 0.554083 0.238355 0.783730 0.049 Uiso 1 1 calc R U . . .
C26 C 0.20437(16) 0.12675(16) 0.73582(10) 0.0422(6) Uani 1 1 d . . . . .
H26 H 0.169158 0.113448 0.759939 0.051 Uiso 1 1 calc R U . . .
C43 C 0.53534(15) 0.61850(16) 0.56993(9) 0.0388(6) Uani 1 1 d . . . . .
C22 C 0.30004(18) 0.41313(16) 0.69065(11) 0.0469(7) Uani 1 1 d . . . . .
H22 H 0.323057 0.448467 0.711002 0.056 Uiso 1 1 calc R U . . .
C21 C 0.22049(17) 0.40434(15) 0.68868(11) 0.0449(7) Uani 1 1 d . . . . .
H21 H 0.187743 0.431312 0.709329 0.054 Uiso 1 1 calc R U . . .
N41 N 0.65260(19) 0.15671(17) 0.63905(15) 0.0755(10) Uani 1 1 d . . . . .
C42 C 0.5234(2) 0.53996(17) 0.57792(12) 0.0548(8) Uani 1 1 d . . . . .
H42A H 0.535255 0.512332 0.549439 0.082 Uiso 1 1 calc R U . . .
H42B H 0.468889 0.531173 0.586806 0.082 Uiso 1 1 calc R U . . .
H42C H 0.558040 0.523145 0.602917 0.082 Uiso 1 1 calc R U . . .
C39 C 0.7731(2) 0.0791(3) 0.61748(16) 0.0737(11) Uani 1 1 d . . . . .
H39A H 0.771610 0.066185 0.584435 0.111 Uiso 1 1 calc R U . . .
H39B H 0.773127 0.033554 0.636130 0.111 Uiso 1 1 calc R U . . .
H39C H 0.820680 0.107681 0.624024 0.111 Uiso 1 1 calc R U . . .
S1 S 0.3303(2) 0.3434(3) 0.8502(3) 0.0277(12) Uani 0.174(5) 1 d D . P A 2
C41 C 0.3127(6) 0.3931(7) 0.7945(4) 0.037(3) Uani 0.174(5) 1 d D . P A 2
F20 F 0.3592(6) 0.3696(7) 0.7606(4) 0.051(3) Uani 0.174(5) 1 d D . P A 2
F21 F 0.2403(6) 0.3863(11) 0.7810(4) 0.079(4) Uani 0.174(5) 1 d D . P A 2
O3 O 0.2957(17) 0.2794(15) 0.8447(17) 0.056(6) Uani 0.174(5) 1 d D . P A 2
O1 O 0.4062(14) 0.3452(14) 0.8535(13) 0.0467(8) Uani 0.174(5) 1 d D . P A 2
F14 F 0.2787(4) 0.3815(3) 0.8769(3) 0.0517(12) Uani 0.826(5) 1 d D . P A 1
F16 F 0.32762(16) 0.44346(15) 0.81638(11) 0.0519(7) Uani 0.826(5) 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N2 2.0272(18) . ?
Cr1 N1 2.0611(18) . ?
Cr1 N5 1.9894(19) . ?
Cr1 N6 2.0685(18) . ?
Cr1 N4 2.0832(18) . ?
Cr1 N3 2.0725(19) . ?
P2 F9 1.5919(19) . ?
P2 F8 1.596(2) . ?
P2 F11 1.568(2) . ?
P2 F10 1.588(2) . ?
P2 F12 1.575(2) . ?
P2 F7 1.562(2) . ?
P1 F1 1.6095(18) . ?
P1 F3 1.588(2) . ?
P1 F5 1.599(2) . ?
P1 F4 1.589(2) . ?
P1 F2 1.592(2) . ?
P1 F6 1.589(2) . ?
P3 F13 1.617(4) . ?
P3 F15 1.610(5) . ?
P3 F18 1.593(3) . ?
P3 F17 1.600(3) . ?
P3 F14 1.617(5) . ?
P3 F16 1.594(4) . ?
O2 S1 1.30(3) . ?
N2 C10 1.366(3) . ?
N2 C14 1.362(3) . ?
N1 C5 1.374(3) . ?
N1 C1 1.334(3) . ?
N5 C33 1.345(3) . ?
N5 C29 1.347(3) . ?
N6 C34 1.364(3) . ?
N6 C38 1.348(3) . ?
F19 C41 1.305(14) . ?
N4 C24 1.343(3) . ?
N4 C28 1.364(3) . ?
N3 C20 1.378(3) . ?
N3 C23 1.332(3) . ?
C5 C9 1.427(3) . ?
C5 C4 1.425(3) . ?
C9 C10 1.494(3) . ?
C9 C8 1.388(3) . ?
C34 C33 1.475(3) . ?
C34 C35 1.382(3) . ?
C4 C6 1.412(3) . ?
C4 C3 1.408(3) . ?
C10 C11 1.391(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.400(3) . ?
C33 C32 1.385(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.406(3) . ?
C20 C15 1.417(3) . ?
C20 C19 1.421(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(3) . ?
C14 C15 1.485(3) . ?
C14 C13 1.388(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(3) . ?
C15 C16 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(3) . ?
C12 C13 1.379(3) . ?
C11 H11 0.9500 . ?
C28 C29 1.479(3) . ?
C28 C27 1.386(3) . ?
C29 C30 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(3) . ?
C37 C36 1.380(4) . ?
C38 H38 0.9500 . ?
N44 C43 1.130(4) . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.407(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.358(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.395(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(4) . ?
C36 H36 0.9500 . ?
C19 C18 1.422(4) . ?
C19 C21 1.413(4) . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(4) . ?
C40 N41 1.123(4) . ?
C40 C39 1.444(5) . ?
C31 H31 0.9500 . ?
C26 H26 0.9500 . ?
C43 C42 1.446(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.371(4) . ?
C21 H21 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
S1 C41 1.862(17) . ?
S1 O3 1.30(2) . ?
S1 O1 1.30(2) . ?
C41 F20 1.327(12) . ?
C41 F21 1.304(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cr1 N1 88.57(7) . . ?
N2 Cr1 N6 97.09(7) . . ?
N2 Cr1 N4 106.21(7) . . ?
N2 Cr1 N3 90.60(7) . . ?
N1 Cr1 N6 93.35(7) . . ?
N1 Cr1 N4 89.70(7) . . ?
N1 Cr1 N3 176.04(7) . . ?
N5 Cr1 N2 175.35(7) . . ?
N5 Cr1 N1 90.84(7) . . ?
N5 Cr1 N6 78.33(7) . . ?
N5 Cr1 N4 78.41(8) . . ?
N5 Cr1 N3 90.29(8) . . ?
N6 Cr1 N4 156.58(7) . . ?
N6 Cr1 N3 90.59(7) . . ?
N3 Cr1 N4 86.81(7) . . ?
F9 P2 F8 89.48(13) . . ?
F11 P2 F9 89.57(14) . . ?
F11 P2 F8 179.01(13) . . ?
F11 P2 F10 91.11(13) . . ?
F11 P2 F12 91.61(13) . . ?
F10 P2 F9 87.12(13) . . ?
F10 P2 F8 88.59(13) . . ?
F12 P2 F9 178.60(14) . . ?
F12 P2 F8 89.34(13) . . ?
F12 P2 F10 92.10(16) . . ?
F7 P2 F9 91.55(14) . . ?
F7 P2 F8 89.59(17) . . ?
F7 P2 F11 90.68(17) . . ?
F7 P2 F10 177.76(16) . . ?
F7 P2 F12 89.19(16) . . ?
F3 P1 F1 89.08(12) . . ?
F3 P1 F5 88.77(14) . . ?
F3 P1 F4 89.89(14) . . ?
F3 P1 F2 90.52(14) . . ?
F3 P1 F6 178.70(18) . . ?
F5 P1 F1 90.40(11) . . ?
F4 P1 F1 178.96(14) . . ?
F4 P1 F5 89.69(13) . . ?
F4 P1 F2 91.50(13) . . ?
F4 P1 F6 91.07(15) . . ?
F2 P1 F1 88.40(12) . . ?
F2 P1 F5 178.61(14) . . ?
F6 P1 F1 89.97(14) . . ?
F6 P1 F5 90.36(16) . . ?
F6 P1 F2 90.33(16) . . ?
F15 P3 F13 89.4(3) . . ?
F15 P3 F14 93.1(3) . . ?
F18 P3 F13 91.1(2) . . ?
F18 P3 F15 89.6(2) . . ?
F18 P3 F17 89.3(2) . . ?
F18 P3 F14 177.2(2) . . ?
F18 P3 F16 89.2(2) . . ?
F17 P3 F13 179.6(3) . . ?
F17 P3 F15 90.4(2) . . ?
F17 P3 F14 91.5(3) . . ?
F14 P3 F13 88.2(4) . . ?
F16 P3 F13 90.19(18) . . ?
F16 P3 F15 178.7(2) . . ?
F16 P3 F17 90.0(2) . . ?
F16 P3 F14 88.1(2) . . ?
C10 N2 Cr1 120.87(14) . . ?
C14 N2 Cr1 119.17(15) . . ?
C14 N2 C10 119.43(18) . . ?
C5 N1 Cr1 118.80(14) . . ?
C1 N1 Cr1 119.90(14) . . ?
C1 N1 C5 118.79(18) . . ?
C33 N5 Cr1 118.80(15) . . ?
C33 N5 C29 122.1(2) . . ?
C29 N5 Cr1 119.07(15) . . ?
C34 N6 Cr1 114.65(15) . . ?
C38 N6 Cr1 126.89(15) . . ?
C38 N6 C34 118.44(19) . . ?
C24 N4 Cr1 126.45(15) . . ?
C24 N4 C28 119.39(19) . . ?
C28 N4 Cr1 113.87(15) . . ?
C20 N3 Cr1 115.49(14) . . ?
C23 N3 Cr1 120.47(17) . . ?
C23 N3 C20 118.6(2) . . ?
N1 C5 C9 121.09(18) . . ?
N1 C5 C4 119.57(19) . . ?
C4 C5 C9 119.34(19) . . ?
C5 C9 C10 124.50(19) . . ?
C8 C9 C5 117.22(19) . . ?
C8 C9 C10 117.92(19) . . ?
N6 C34 C33 114.38(19) . . ?
N6 C34 C35 121.9(2) . . ?
C35 C34 C33 123.6(2) . . ?
C6 C4 C5 120.1(2) . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 C6 121.2(2) . . ?
N2 C10 C9 121.68(18) . . ?
N2 C10 C11 120.27(19) . . ?
C11 C10 C9 118.05(19) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(2) . . ?
C2 C1 H1 118.1 . . ?
N5 C33 C34 112.97(19) . . ?
N5 C33 C32 120.2(2) . . ?
C32 C33 C34 126.7(2) . . ?
C9 C8 H8 118.6 . . ?
C9 C8 C7 122.8(2) . . ?
C7 C8 H8 118.6 . . ?
N3 C20 C15 119.7(2) . . ?
N3 C20 C19 120.1(2) . . ?
C15 C20 C19 120.2(2) . . ?
N4 C24 H24 119.2 . . ?
N4 C24 C25 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C4 C6 H6 120.1 . . ?
C7 C6 C4 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
N2 C14 C15 121.3(2) . . ?
N2 C14 C13 121.0(2) . . ?
C13 C14 C15 117.61(19) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
C20 C15 C14 123.6(2) . . ?
C16 C15 C20 118.0(2) . . ?
C16 C15 C14 118.0(2) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.1(2) . . ?
C13 C12 H12 120.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
N4 C28 C29 114.33(19) . . ?
N4 C28 C27 121.2(2) . . ?
C27 C28 C29 124.4(2) . . ?
N5 C29 C28 113.0(2) . . ?
N5 C29 C30 120.0(2) . . ?
C30 C29 C28 127.0(2) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.2(2) . . ?
N6 C38 C37 122.1(2) . . ?
N6 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.0 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(2) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
N3 C23 H23 118.0 . . ?
N3 C23 C22 124.1(2) . . ?
C22 C23 H23 118.0 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.9(2) . . ?
C36 C35 H35 120.6 . . ?
C37 C36 C35 119.5(2) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C20 C19 C18 118.6(2) . . ?
C21 C19 C20 118.4(2) . . ?
C21 C19 C18 123.0(2) . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(2) . . ?
C26 C25 H25 120.4 . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.1(2) . . ?
C31 C32 H32 120.9 . . ?
C29 C30 H30 120.9 . . ?
C29 C30 C31 118.2(2) . . ?
C31 C30 H30 120.9 . . ?
C28 C27 H27 120.5 . . ?
C26 C27 C28 119.0(2) . . ?
C26 C27 H27 120.5 . . ?
N41 C40 C39 178.3(4) . . ?
C32 C31 C30 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N44 C43 C42 178.5(3) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 C23 118.1(3) . . ?
C21 C22 H22 120.9 . . ?
C19 C21 H21 120.0 . . ?
C22 C21 C19 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 S1 C41 106(2) . . ?
O2 S1 O3 91(3) . . ?
O2 S1 O1 132(3) . . ?
O3 S1 C41 104(2) . . ?
O1 S1 C41 102.3(18) . . ?
O1 S1 O3 118.9(18) . . ?
F19 C41 S1 112.3(10) . . ?
F19 C41 F20 106.0(12) . . ?
F20 C41 S1 112.5(9) . . ?
F21 C41 F19 105.4(14) . . ?
F21 C41 S1 111.4(10) . . ?
F21 C41 F20 108.8(12) . . ?

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 N2 C10 C9 10.9(3) . . . . ?
Cr1 N2 C10 C11 -170.10(16) . . . . ?
Cr1 N2 C14 C15 -11.9(3) . . . . ?
Cr1 N2 C14 C13 166.65(17) . . . . ?
Cr1 N1 C5 C9 -27.5(2) . . . . ?
Cr1 N1 C5 C4 151.89(16) . . . . ?
Cr1 N1 C1 C2 -158.44(18) . . . . ?
Cr1 N5 C33 C34 8.8(2) . . . . ?
Cr1 N5 C33 C32 -174.53(18) . . . . ?
Cr1 N5 C29 C28 -1.4(3) . . . . ?
Cr1 N5 C29 C30 175.66(18) . . . . ?
Cr1 N6 C34 C33 -4.5(2) . . . . ?
Cr1 N6 C34 C35 179.55(17) . . . . ?
Cr1 N6 C38 C37 -179.76(17) . . . . ?
Cr1 N4 C24 C25 -170.13(18) . . . . ?
Cr1 N4 C28 C29 -13.1(2) . . . . ?
Cr1 N4 C28 C27 169.35(19) . . . . ?
Cr1 N3 C20 C15 -35.3(3) . . . . ?
Cr1 N3 C20 C19 143.63(18) . . . . ?
Cr1 N3 C23 C22 -146.8(2) . . . . ?
O2 S1 C41 F19 68(3) . . . . ?
O2 S1 C41 F20 -173(3) . . . . ?
O2 S1 C41 F21 -50(3) . . . . ?
N2 C10 C11 C12 3.3(3) . . . . ?
N2 C14 C15 C20 46.2(3) . . . . ?
N2 C14 C15 C16 -140.9(2) . . . . ?
N2 C14 C13 C12 3.9(3) . . . . ?
N1 C5 C9 C10 -17.9(3) . . . . ?
N1 C5 C9 C8 169.22(19) . . . . ?
N1 C5 C4 C6 -170.88(19) . . . . ?
N1 C5 C4 C3 9.2(3) . . . . ?
N1 C1 C2 C3 4.5(3) . . . . ?
N5 C33 C32 C31 -1.5(4) . . . . ?
N5 C29 C30 C31 -0.7(4) . . . . ?
N6 C34 C33 N5 -2.4(3) . . . . ?
N6 C34 C33 C32 -178.9(2) . . . . ?
N6 C34 C35 C36 0.7(3) . . . . ?
N4 C24 C25 C26 0.5(4) . . . . ?
N4 C28 C29 N5 9.7(3) . . . . ?
N4 C28 C29 C30 -167.1(2) . . . . ?
N4 C28 C27 C26 2.6(4) . . . . ?
N3 C20 C15 C14 -17.4(3) . . . . ?
N3 C20 C15 C16 169.7(2) . . . . ?
N3 C20 C19 C18 -171.2(2) . . . . ?
N3 C20 C19 C21 7.6(3) . . . . ?
N3 C23 C22 C21 1.5(5) . . . . ?
C5 N1 C1 C2 3.4(3) . . . . ?
C5 C9 C10 N2 28.0(3) . . . . ?
C5 C9 C10 C11 -151.1(2) . . . . ?
C5 C9 C8 C7 4.7(3) . . . . ?
C5 C4 C6 C7 -0.9(3) . . . . ?
C5 C4 C3 C2 -1.3(3) . . . . ?
C9 C5 C4 C6 8.6(3) . . . . ?
C9 C5 C4 C3 -171.4(2) . . . . ?
C9 C10 C11 C12 -177.7(2) . . . . ?
C9 C8 C7 C6 2.9(3) . . . . ?
C34 N6 C38 C37 1.8(3) . . . . ?
C34 C33 C32 C31 174.7(2) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
C4 C5 C9 C10 162.68(19) . . . . ?
C4 C5 C9 C8 -10.2(3) . . . . ?
C4 C6 C7 C8 -4.9(3) . . . . ?
C10 N2 C14 C15 176.42(19) . . . . ?
C10 N2 C14 C13 -5.1(3) . . . . ?
C10 C9 C8 C7 -168.7(2) . . . . ?
C1 N1 C5 C9 170.46(19) . . . . ?
C1 N1 C5 C4 -10.1(3) . . . . ?
C1 C2 C3 C4 -5.3(3) . . . . ?
C33 N5 C29 C28 -179.61(19) . . . . ?
C33 N5 C29 C30 -2.6(3) . . . . ?
C33 C34 C35 C36 -174.8(2) . . . . ?
C33 C32 C31 C30 -1.7(4) . . . . ?
C8 C9 C10 N2 -159.2(2) . . . . ?
C8 C9 C10 C11 21.8(3) . . . . ?
C20 N3 C23 C22 5.9(4) . . . . ?
C20 C15 C16 C17 3.5(3) . . . . ?
C20 C19 C18 C17 -0.2(4) . . . . ?
C20 C19 C21 C22 -0.1(4) . . . . ?
C24 N4 C28 C29 172.78(19) . . . . ?
C24 N4 C28 C27 -4.8(3) . . . . ?
C24 C25 C26 C27 -2.7(4) . . . . ?
C6 C4 C3 C2 178.8(2) . . . . ?
C14 N2 C10 C9 -177.53(18) . . . . ?
C14 N2 C10 C11 1.5(3) . . . . ?
C14 C15 C16 C17 -169.9(2) . . . . ?
C15 C20 C19 C18 7.7(3) . . . . ?
C15 C20 C19 C21 -173.4(2) . . . . ?
C15 C14 C13 C12 -177.5(2) . . . . ?
C15 C16 C17 C18 4.1(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C28 N4 C24 C25 3.2(3) . . . . ?
C28 C29 C30 C31 175.9(2) . . . . ?
C28 C27 C26 C25 1.2(4) . . . . ?
C29 N5 C33 C34 -173.00(19) . . . . ?
C29 N5 C33 C32 3.7(3) . . . . ?
C29 C28 C27 C26 -174.7(2) . . . . ?
C29 C30 C31 C32 2.8(4) . . . . ?
C38 N6 C34 C33 174.14(19) . . . . ?
C38 N6 C34 C35 -1.8(3) . . . . ?
C38 C37 C36 C35 -0.4(4) . . . . ?
C13 C14 C15 C20 -132.4(2) . . . . ?
C13 C14 C15 C16 40.6(3) . . . . ?
C13 C12 C11 C10 -4.4(3) . . . . ?
C3 C4 C6 C7 179.1(2) . . . . ?
C16 C17 C18 C19 -5.7(4) . . . . ?
C23 N3 C20 C15 170.6(2) . . . . ?
C23 N3 C20 C19 -10.4(3) . . . . ?
C23 C22 C21 C19 -4.3(5) . . . . ?
C35 C34 C33 N5 173.5(2) . . . . ?
C35 C34 C33 C32 -3.0(4) . . . . ?
C36 C37 C38 N6 -0.7(4) . . . . ?
C19 C20 C15 C14 163.7(2) . . . . ?
C19 C20 C15 C16 -9.3(3) . . . . ?
C18 C19 C21 C22 178.7(3) . . . . ?
C27 C28 C29 N5 -172.8(2) . . . . ?
C27 C28 C29 C30 10.4(4) . . . . ?
C21 C19 C18 C17 -178.9(3) . . . . ?
O3 S1 C41 F19 162.8(17) . . . . ?
O3 S1 C41 F20 -77.6(17) . . . . ?
O3 S1 C41 F21 44.8(17) . . . . ?
O1 S1 C41 F19 -72.7(16) . . . . ?
O1 S1 C41 F20 46.9(16) . . . . ?
O1 S1 C41 F21 169.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.113
_oxdiff_exptl_absorpt_empirical_full_min 0.872
