# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2355642'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2023-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 Cr1 N12, 3(N O3)'
_chemical_formula_sum            'C18 H18 Cr N15 O9'
_chemical_formula_weight         640.47
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H18 Cr1 N15 O9'
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'
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'

_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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   17.2169(3)
_cell_length_b                   17.2169(3)
_cell_length_c                   15.7297(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4037.95(17)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    16392
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      74.9690
_cell_measurement_theta_min      4.1420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.199
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1962
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0150
-1 0 0 0.0357
0 0 -1 0.2268
0 0 1 0.3770
0 1 0 0.0360
0 -1 0 0.0114
-1 1 0 0.0319

_exptl_crystal_size_max          0.604
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.047
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
1.0037 0.0008 -0.0071 -0.0571 -0.0861 -0.0098
-1.0037 -0.0008 0.0071 0.0571 0.0861 0.0098
-0.0079 0.0041 -1.0001 -0.0116 -0.0035 0.0972
0.0079 -0.0041 1.0001 0.0116 0.0035 -0.0972
0.0007 1.0042 -0.0022 -0.1029 0.0069 -0.0117
-0.0007 -1.0042 0.0022 0.1029 -0.0069 0.0117
-1.0030 1.0033 0.0049 -0.0457 0.0930 -0.0019

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33096
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.426
_diffrn_reflns_theta_min         5.138
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  30.00   0.50    1.50    --    2.00  33.00 -74.14   52
  2  ω      4.00  29.00   0.50    1.50    --    2.00  33.00  -8.05   50
  3  ω     -1.00  24.00   0.50    1.50    --   -6.00  36.00 -49.49   50
  4  ω     -1.00  24.00   0.50    1.50    --   -6.00  36.00 -89.80   50
  5  ω     -1.00  24.00   0.50    1.50    --   -6.00  36.00 -33.25   50
  6  ω      5.00  30.00   0.50    1.50    --    6.00  31.00  -4.62   50
  7  ω     -3.00  22.00   0.50    1.50    --  -10.00  38.00 -83.69   50
  8  ω     -8.00  17.00   0.50    1.50    --  -14.00  37.00-140.14   50
  9  ω     11.00  36.00   0.50    1.50    --   18.00  28.00 -88.28   50
 10  ω    -11.00  14.00   0.50    1.50    --  -18.00  45.00 -20.30   50
 11  ω     13.00  40.00   0.50    1.50    --   18.00  28.00 -47.34   54
 12  ω    -16.00   9.00   0.50    1.50    --  -22.00  47.00 -47.03   50
 13  ω    -15.00  10.00   0.50    1.50    --  -22.00  49.00 -78.27   50
 14  ω    -48.00 -23.00   0.50    1.50    --  -34.00 -26.00 108.62   50
 15  ω    -51.00 -26.00   0.50    1.50    --  -42.00 -25.00  71.23   50
 16  ω    -51.00 -25.00   0.50    1.50    --  -42.00 -25.00 128.23   52
 17  ω    -56.00 -31.00   0.50    1.50    --  -50.00 -24.00  85.35   50
 18  ω    -56.00 -31.00   0.50    1.50    --  -50.00 -24.00 161.09   50
 19  ω    -61.00 -35.00   0.50    1.50    --  -58.00 -23.00 109.85   52
 20  ω   -101.00 -76.00   0.50    1.50    --  -59.39   0.00  30.00   50
 21  ω    -99.00 -71.00   0.50    1.50    --  -59.39-151.00  34.00   56
 22  ω   -101.00 -76.00   0.50    1.50    --  -59.39   0.00 -60.00   50
 23  ω     25.00  61.00   0.50    1.50    --   59.71 -94.00 -30.00   72
 24  ω    -71.00 -44.00   0.50    1.50    --  -66.50 -22.00 167.02   54
 25  ω     43.00  81.00   0.50    1.50    --   66.73  21.00-133.98   76
 26  ω     50.00  91.00   0.50    1.50    --   66.73  21.00-112.53   82
 27  ω     41.00  70.00   0.50    1.50    --   66.73  22.00 -47.19   58
 28  ω     41.00  66.00   0.50    1.50    --   66.73  22.00 -60.82   50
 29  ω     35.00  72.00   0.50    1.50    --   73.75 -94.00  30.00   74
 30  ω     37.00 117.00   0.50    1.50    --   73.75  10.00 107.00  160
 31  ω     40.00  95.00   0.50    1.50    --   73.75-125.00-120.00  110
 32  ω     33.00  60.00   0.50    1.50    --   74.46 -94.00   0.00   54
 33  ω     68.00 109.00   0.50    1.50    --   83.95-125.00-150.00   82
 34  ω     39.00  65.00   0.50    1.50    --   83.95-125.00-150.00   52
 35  ω     44.00 111.00   0.50    1.50    --   83.95   0.00  90.00  134
 36  ω     81.00 110.00   0.50    1.50    --   83.95 154.00  15.00   58
 37  ω     51.00  78.00   0.50    1.50    --   83.95  15.00 -90.00   54
 38  ω     42.00  67.00   0.50    1.50    --   83.95 -94.00 -60.00   50
 39  ω     42.00  92.00   0.50    1.50    --   83.95-119.00 152.00  100
 40  ω     67.00  94.00   0.50    1.50    --   83.95  15.00 -60.00   54
 41  ω    103.00 130.00   0.50    1.50    --   83.95  15.00-120.00   54
 42  ω     52.00  79.00   0.50    1.50    --   83.95  15.00-120.00   54
 43  ω      2.00  29.00   0.50    1.50    --   -2.00  34.00-144.73   54
 44  ω      6.00  32.00   0.50    1.50    --    2.00  32.00 117.22   52
 45  ω     10.00  37.00   0.50    1.50    --   10.00  30.00 158.13   54
 46  ω     -3.00  22.00   0.50    1.50    --  -10.00  38.00 106.97   50
 47  ω     12.00  39.00   0.50    1.50    --   14.00  29.00  47.11   54
 48  ω    -12.00  14.00   0.50    1.50    --  -18.00  46.00 160.31   52
 49  ω    -11.00  14.00   0.50    1.50    --  -18.00  45.00  28.90   50
 50  ω     15.00  41.00   0.50    1.50    --   18.00  28.00   8.50   52
 51  ω    -41.00 -15.00   0.50    1.50    --  -22.00 -28.00  10.30   52
 52  ω    -44.00 -19.00   0.50    1.50    --  -26.00 -27.00  42.66   50
 53  ω    -44.00 -19.00   0.50    1.50    --  -26.00 -27.00 174.80   50
 54  ω    -48.00 -20.00   0.50    1.50    --  -34.00 -26.00-120.90   56
 55  ω    -56.00 -31.00   0.50    1.50    --  -50.00 -24.00-155.43   50
 56  ω    -56.00 -30.00   0.50    1.50    --  -50.00 -24.00 -76.67   52
 57  ω    -56.00 -30.00   0.50    1.50    --  -50.00 -24.00 -13.83   52
 58  ω    -61.00 -35.00   0.50    1.50    --  -58.00 -23.00 -34.32   52
 59  ω    -77.00 -35.00   0.50    1.50    --  -59.39 125.00  60.00   84
 60  ω    -78.00 -28.00   0.50    1.50    --  -59.39   0.00  30.00  100
 61  ω    -85.00 -18.00   0.50    1.50    --  -59.39   0.00  90.00  134
 62  ω   -100.00 -18.00   0.50    1.50    --  -59.39   0.00-180.00  164
 63  ω     18.00  60.00   0.50    1.50    --   59.71 -94.00-180.00   84
 64  ω     18.00  43.00   0.50    1.50    --   59.71 -94.00   0.00   50
 65  ω     20.00  46.00   0.50    1.50    --   59.71 -94.00-150.00   52
 66  ω     18.00  49.00   0.50    1.50    --   59.71 -94.00  60.00   62
 67  ω    -59.00 -28.00   0.50    1.50    --  -66.50  83.00-126.10   62
 68  ω     41.00  67.00   0.50    1.50    --   66.73  22.00  60.33   52
 69  ω     48.00  84.00   0.50    1.50    --   66.73  21.00-160.32   72
 70  ω     41.00  68.00   0.50    1.50    --   66.73  22.00  85.45   54
 71  ω     41.00  69.00   0.50    1.50    --   66.73  22.00 179.58   56
 72  ω     43.00  71.00   0.50    1.50    --   66.73  22.00 109.34   56
 73  ω     41.00  71.00   0.50    1.50    --   66.73  22.00  28.29   60
 74  ω     42.00  71.00   0.50    1.50    --   66.73  22.00 -17.04   58
 75  ω     44.00  69.00   0.50    1.50    --   70.00  22.00-135.21   50
 76  ω     35.00 100.00   0.50    1.50    --   73.75-125.00 -90.00  130
 77  ω     36.00 102.00   0.50    1.50    --   73.75-125.00   0.00  132
 78  ω     36.00 105.00   0.50    1.50    --   73.75-125.00 120.00  138
 79  ω     35.00  82.00   0.50    1.50    --   74.46-125.00 -60.00   94
 80  ω     44.00 122.00   0.50    1.50    --   79.20  18.00 141.83  156
 81  ω     46.00 114.00   0.50    1.50    --   79.20  21.00   7.28  136
 82  ω     78.00 111.00   0.50    1.50    --   83.95-125.00 -30.00   66
 83  ω     38.00  64.00   0.50    1.50    --   83.95-125.00 -30.00   52
 84  ω     85.00 111.00   0.50    1.50    --   83.95-125.00-180.00   52
 85  ω     39.00  79.00   0.50    1.50    --   83.95-125.00-180.00   80
 86  ω     38.00 111.00   0.50    1.50    --   83.95-125.00  90.00  146
 87  ω     56.00 102.00   0.50    1.50    --   83.95   0.00 -90.00   92
 88  ω     43.00 118.00   0.50    1.50    --   83.95   0.00-150.00  150
 89  ω     38.00 111.00   0.50    1.50    --   83.95-125.00  30.00  146
 90  ω     43.00 122.00   0.50    1.50    --   83.95   0.00 -30.00  158
 91  ω     60.00 117.00   0.50    1.50    --   83.95   0.00  30.00  114
 92  ω     86.00 111.00   0.50    1.50    --   83.95-125.00  60.00   50
 93  ω     86.00 111.00   0.50    1.50    --   83.95-125.00 150.00   50
 94  ω     38.00  64.00   0.50    1.50    --   83.95-125.00 150.00   52
 95  ω     38.00  64.00   0.50    1.50    --   83.95-125.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0567687000
_diffrn_orient_matrix_UB_12      -0.1023991000
_diffrn_orient_matrix_UB_13      0.0115982000
_diffrn_orient_matrix_UB_21      -0.0857348000
_diffrn_orient_matrix_UB_22      0.0069678000
_diffrn_orient_matrix_UB_23      0.0042452000
_diffrn_orient_matrix_UB_31      -0.0104831000
_diffrn_orient_matrix_UB_32      -0.0118895000
_diffrn_orient_matrix_UB_33      -0.0971270000
_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         0.730
_reflns_Friedel_fraction_full    0.776
_reflns_Friedel_fraction_max     0.725
_reflns_number_gt                1474
_reflns_number_total             1612
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
The structure is almost centrosymmetric and could be refine in the space
 group R-3c, at the expense of larger ellipsoids, especially for O2 and the position 
 corresponding to N3/N4. The model is R3c was then preferred. The Flack parameter refined
 to 0.42(2) which different enough from 0.5 to privilege this twinned model. The space group contains 
 element of the second king so that the inversion twinning is equivalent to an orientation ambiguity.

;
_refine_ls_abs_structure_Flack   0.419(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1612
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0979P)²+3.1098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.581(19)
 0.419(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C1(H1), C2(H2), C5(H5), C6(H6)
;
_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 0.666667 0.333333 0.5044(2) 0.0397(4) Uani 1 3 d S T P . .
O1 O 0.3095(5) 0.3524(6) 0.5628(5) 0.108(2) Uani 1 1 d . . . . .
O2 O 0.2060(4) 0.3581(6) 0.4886(6) 0.122(4) Uani 1 1 d . . . . .
O3 O 0.3094(4) 0.3469(6) 0.4279(5) 0.123(3) Uani 1 1 d . . . . .
N1 N 0.5523(4) 0.2903(4) 0.5728(4) 0.0473(13) Uani 1 1 d . . . . .
N2 N 0.6067(3) 0.3870(4) 0.4341(4) 0.0470(14) Uani 1 1 d . . . . .
N3 N 0.4259(4) 0.2871(4) 0.5916(4) 0.0586(13) Uani 1 1 d . . . . .
H3 H 0.380923 0.296865 0.583413 0.070 Uiso 1 1 calc R U . . .
N4 N 0.4871(4) 0.3980(4) 0.4109(4) 0.0662(16) Uani 1 1 d . . . . .
H4 H 0.433735 0.392365 0.417346 0.079 Uiso 1 1 calc R U . . .
N5 N 0.2746(4) 0.3513(6) 0.4937(6) 0.100(3) Uani 1 1 d . . . . .
C1 C 0.5136(5) 0.2425(5) 0.6465(4) 0.0530(15) Uani 1 1 d . . . . .
H1 H 0.537664 0.215906 0.683010 0.064 Uiso 1 1 calc R U . . .
C2 C 0.4343(5) 0.2411(5) 0.6565(5) 0.0618(17) Uani 1 1 d . . . . .
H2 H 0.392535 0.212688 0.701371 0.074 Uiso 1 1 calc R U . . .
C3 C 0.4977(4) 0.3154(4) 0.5419(4) 0.0526(14) Uani 1 1 d . . . . .
C4 C 0.5248(4) 0.3658(4) 0.4636(4) 0.0508(14) Uani 1 1 d . . . . .
C5 C 0.5446(6) 0.4410(5) 0.3456(6) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.534559 0.469900 0.298936 0.077 Uiso 1 1 calc R U . . .
C6 C 0.6192(5) 0.4348(5) 0.3599(5) 0.0564(15) Uani 1 1 d . . . . .
H6 H 0.671046 0.459160 0.324879 0.068 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 2.031(6) 2_655 y
Cr1 N1 2.031(6) . y
Cr1 N1 2.031(6) 3_665 y
Cr1 N2 2.024(7) 2_655 y
Cr1 N2 2.024(7) . y
Cr1 N2 2.024(7) 3_665 y
O1 N5 1.239(11) . ?
O2 N5 1.245(7) . ?
O3 N5 1.217(10) . ?
N1 C1 1.384(9) . ?
N1 C3 1.310(10) . ?
N2 C4 1.351(9) . ?
N2 C6 1.381(10) . ?
N3 H3 0.8800 . ?
N3 C2 1.344(11) . ?
N3 C3 1.331(9) . ?
N4 H4 0.8800 . ?
N4 C4 1.332(8) . ?
N4 C5 1.361(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.361(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.443(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.360(12) . ?
C6 H6 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
N1 Cr1 N1 94.5(2) . 3_665 y
N1 Cr1 N1 94.5(2) 2_655 . y
N1 Cr1 N1 94.5(2) 2_655 3_665 y
N2 Cr1 N1 92.64(16) . 3_665 y
N2 Cr1 N1 80.41(18) . . y
N2 Cr1 N1 80.41(18) 2_655 2_655 y
N2 Cr1 N1 171.54(17) . 2_655 y
N2 Cr1 N1 92.64(16) 2_655 . y
N2 Cr1 N1 171.54(17) 3_665 . y
N2 Cr1 N1 80.41(18) 3_665 3_665 y
N2 Cr1 N1 92.64(16) 3_665 2_655 y
N2 Cr1 N1 171.54(17) 2_655 3_665 y
N2 Cr1 N2 93.0(3) 3_665 . y
N2 Cr1 N2 93.0(3) 2_655 . y
N2 Cr1 N2 93.0(3) 2_655 3_665 y
C1 N1 Cr1 138.7(5) . . ?
C3 N1 Cr1 114.1(5) . . ?
C3 N1 C1 107.1(6) . . ?
C4 N2 Cr1 113.0(5) . . ?
C4 N2 C6 106.4(6) . . ?
C6 N2 Cr1 140.4(5) . . ?
C2 N3 H3 126.0 . . ?
C3 N3 H3 126.0 . . ?
C3 N3 C2 107.9(6) . . ?
C4 N4 H4 125.6 . . ?
C4 N4 C5 108.8(7) . . ?
C5 N4 H4 125.6 . . ?
O1 N5 O2 122.1(8) . . ?
O3 N5 O1 119.8(6) . . ?
O3 N5 O2 118.1(9) . . ?
N1 C1 H1 126.6 . . ?
C2 C1 N1 106.8(8) . . ?
C2 C1 H1 126.6 . . ?
N3 C2 C1 107.7(7) . . ?
N3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
N1 C3 N3 110.5(6) . . ?
N1 C3 C4 116.4(6) . . ?
N3 C3 C4 133.1(7) . . ?
N2 C4 C3 115.8(6) . . ?
N4 C4 N2 109.5(7) . . ?
N4 C4 C3 134.6(7) . . ?
N4 C5 H5 126.5 . . ?
C6 C5 N4 106.9(8) . . ?
C6 C5 H5 126.5 . . ?
N2 C6 H6 125.8 . . ?
C5 C6 N2 108.4(8) . . ?
C5 C6 H6 125.8 . . ?

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 177.9(6) . . . . ?
Cr1 N1 C3 N3 -178.0(4) . . . . ?
Cr1 N1 C3 C4 2.4(7) . . . . ?
Cr1 N2 C4 N4 -175.6(5) . . . . ?
Cr1 N2 C4 C3 4.4(6) . . . . ?
Cr1 N2 C6 C5 173.6(6) . . . . ?
N1 C1 C2 N3 -0.6(9) . . . . ?
N1 C3 C4 N2 -4.6(7) . . . . ?
N1 C3 C4 N4 175.5(7) . . . . ?
N3 C3 C4 N2 175.9(7) . . . . ?
N3 C3 C4 N4 -4.1(10) . . . . ?
N4 C5 C6 N2 0.5(9) . . . . ?
C1 N1 C3 N3 0.4(8) . . . . ?
C1 N1 C3 C4 -179.3(5) . . . . ?
C2 N3 C3 N1 -0.7(8) . . . . ?
C2 N3 C3 C4 178.8(7) . . . . ?
C3 N1 C1 C2 0.1(9) . . . . ?
C3 N3 C2 C1 0.8(8) . . . . ?
C4 N2 C6 C5 -0.5(8) . . . . ?
C4 N4 C5 C6 -0.4(9) . . . . ?
C5 N4 C4 N2 0.1(7) . . . . ?
C5 N4 C4 C3 -180.0(6) . . . . ?
C6 N2 C4 N4 0.2(7) . . . . ?
C6 N2 C4 C3 -179.7(5) . . . . ?

_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 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.706
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.581(19)
2 0.419(19)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2355643'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Cr1 N12, 10[CH3OH]'
_chemical_formula_sum            'C28 H55 Cr N12 O10'
_chemical_formula_weight         771.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28CrH55N12O10
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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.8046(3)
_cell_length_b                   17.8046(3)
_cell_length_c                   22.4548(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6164.6(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    10506
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      72.6790
_cell_measurement_theta_min      3.4550
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    2.820
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2466
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 2 1 0.0427
4 -2 -1 0.0427
0 0 1 0.0303
0 0 -1 0.0303
1 2 -2 0.0600
-1 -2 2 0.0600
-4 5 -1 0.0567
4 -5 1 0.0567
2 1 5 0.0401
-2 -1 -5 0.0401

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.061
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
-3.9973 1.9982 1.0008 -0.2161 -0.1918 -0.2020
3.9973 -1.9982 -1.0008 0.2161 0.1918 0.2020
0.0002 -0.0001 0.9999 0.0445 -0.0423 -0.0306
-0.0002 0.0001 -0.9999 -0.0445 0.0423 0.0306
0.9998 1.9992 -1.9998 -0.0521 -0.0425 0.2898
-0.9998 -1.9992 1.9998 0.0521 0.0425 -0.2898
-3.9966 4.9966 -0.9988 -0.3390 -0.3046 0.0820
3.9966 -4.9966 0.9988 0.3390 0.3046 -0.0820
2.0005 0.9993 4.9990 0.3299 -0.2685 0.0811
-2.0005 -0.9993 -4.9990 -0.3299 0.2685 -0.0811

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.981
_diffrn_reflns_theta_min         3.477
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -63.00   0.50   10.00    --  -57.32   0.00 -90.00   52
  2  ω    -61.00 -25.00   0.50   10.00    --  -57.32   0.00  30.00   72
  3  ω    -55.00 -20.00   0.50   10.00    --  -57.32   0.00 -90.00   70
  4  ω    -95.00 -68.00   0.50   10.00    --  -57.32   0.00  30.00   54
  5  ω    -50.00 -24.00   0.50   10.00    --  -57.32 -15.00  30.00   52
  6  ω     21.00  53.00   0.50   10.00    --   60.32 -94.00-180.00   64
  7  ω     26.00  59.00   0.50   10.00    --   60.32 -94.00-120.00   66
  8  ω     21.00  57.00   0.50   10.00    --   60.32 -94.00   0.00   72
  9  ω     22.00  50.00   0.50   10.00    --   60.32 -94.00  30.00   56
 10  ω     22.00  48.00   0.50   10.00    --   60.32 -94.00 -30.00   52
 11  ω     91.00 117.00   0.50   10.00    --   74.75  15.00 150.00   52
 12  ω     43.00  68.00   0.50   10.00    --   74.75  15.00 150.00   50
 13  ω     78.00 105.00   0.50   10.00    --   74.75-125.00 -60.00   54
 14  ω     41.00  74.00   0.50   10.00    --   74.75-125.00 -60.00   66
 15  ω     50.00  76.00   0.50   10.00    --   74.75 -94.00 -30.00   52
 16  ω     95.00 122.00   0.50   10.00    --   74.75  15.00 120.00   54
 17  ω     47.00  73.00   0.50   10.00    --   74.75  15.00 120.00   52
 18  ω     52.00  81.00   0.50   10.00    --   77.03 -94.00 -90.00   58
 19  ω     62.00 109.00   0.50   10.00    --   77.03   0.00   0.00   94
 20  ω     36.00  86.00   0.50   10.00    --   77.03-125.00  60.00  100
 21  ω     67.00 106.00   0.50   10.00    --   77.03-125.00 -90.00   78
 22  ω     77.00 117.00   0.50   10.00    --   77.03   0.00  90.00   80
 23  ω     45.00  71.00   0.50   10.00    --   77.03   0.00  90.00   52
 24  ω     37.00  62.00   0.50   10.00    --   77.03 -94.00 150.00   50
 25  ω     49.00  76.00   0.50   10.00    --   77.03 -94.00-180.00   54
 26  ω     73.00 104.00   0.50   10.00    --   77.03   0.00-120.00   62
 27  ω     38.00  66.00   0.50   10.00    --   77.03   0.00-120.00   56
 28  ω     79.00 105.00   0.50   10.00    --   77.03   0.00 -90.00   52
 29  ω     76.00 102.00   0.50   10.00    --   77.03-125.00 120.00   52
 30  ω     39.00  71.00   0.50   10.00    --   77.03 -94.00-150.00   64
 31  ω     99.00 125.00   0.50   10.00    --   81.25  19.00 -66.16   52
 32  ω     57.00 118.00   0.50   10.00    --   81.25  19.00-132.77  122
 33  ω     52.00  80.00   0.50   10.00    --   81.25  19.00 -66.16   56
 34  ω     44.00  85.00   0.50   10.00    --   81.25-102.00  61.66   82
 35  ω     94.00 120.00   0.50   10.00    --   81.25-141.00  15.67   52
 36  ω     51.00  81.00   0.50   10.00    --   81.25-141.00  15.67   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0595126000
_diffrn_orient_matrix_UB_12      -0.0113583000
_diffrn_orient_matrix_UB_13      0.0444543000
_diffrn_orient_matrix_UB_21      0.0044684000
_diffrn_orient_matrix_UB_22      -0.0658570000
_diffrn_orient_matrix_UB_23      -0.0423298000
_diffrn_orient_matrix_UB_31      0.0800060000
_diffrn_orient_matrix_UB_32      0.0742780000
_diffrn_orient_matrix_UB_33      -0.0306418000
_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                2620
_reflns_number_total             2747
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1783P)²+7.2680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2440
_refine_special_details          
;
There are huge voids in the cell that are occupied by highly 
disordered solvent molecules. We used "squeeze" bypass program 
implemented in Olex2 software (MASK), and refined the solvent-free structure. 
A solvent mask was calculated, and 1103 electrons were found in a volume 
of 3805A3 in one void per unit cell. 
This is consistent with the presence of 10[CH3OH] per Formula Unit which 
account for 1080 electrons per unit cell.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C2(H2), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.333333 0.666667 0.33399(3) 0.0435(3) Uani 1 3 d S T P . .
N1 N 0.43508(15) 0.67857(15) 0.28519(11) 0.0461(5) Uani 1 1 d . . . . .
N2 N 0.57915(16) 0.74440(19) 0.27414(11) 0.0555(7) Uani 1 1 d . . . . .
N3 N 0.43468(16) 0.75612(16) 0.38418(11) 0.0507(6) Uani 1 1 d . . . . .
N4 N 0.57545(17) 0.8358(2) 0.39672(13) 0.0639(8) Uani 1 1 d . . . . .
H4 H 0.631542 0.859446 0.390374 0.077 Uiso 1 1 calc R U . . .
C1 C 0.45173(19) 0.64769(19) 0.23411(14) 0.0494(7) Uani 1 1 d . . . . .
H1 H 0.409756 0.605739 0.207975 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5396(2) 0.6881(2) 0.22748(14) 0.0557(7) Uani 1 1 d . . . . .
H2 H 0.568950 0.678716 0.195546 0.067 Uiso 1 1 calc R U . . .
C3 C 0.51323(18) 0.73605(19) 0.30732(13) 0.0480(6) Uani 1 1 d . . . . .
C4 C 0.51177(19) 0.7775(2) 0.36175(13) 0.0503(7) Uani 1 1 d . . . . .
C5 C 0.4493(2) 0.8024(2) 0.43611(15) 0.0602(8) Uani 1 1 d . . . . .
H5 H 0.406008 0.800410 0.461855 0.072 Uiso 1 1 calc R U . . .
C6 C 0.5368(2) 0.8515(3) 0.44422(18) 0.0746(11) Uani 1 1 d . . . . .
H6 H 0.565485 0.889497 0.476634 0.090 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 2.036(2) 2_665 ?
Cr1 N1 2.036(2) 3_565 ?
Cr1 N1 2.036(2) . ?
Cr1 N3 2.047(2) 2_665 ?
Cr1 N3 2.047(2) 3_565 ?
Cr1 N3 2.047(3) . ?
N1 C1 1.367(4) . ?
N1 C3 1.344(4) . ?
N2 C2 1.376(4) . ?
N2 C3 1.334(4) . ?
N3 C4 1.327(4) . ?
N3 C5 1.375(4) . ?
N4 H4 0.8800 . ?
N4 C4 1.342(4) . ?
N4 C6 1.373(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.364(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.435(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(5) . ?
C6 H6 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
N1 Cr1 N1 93.74(9) 2_665 3_565 ?
N1 Cr1 N1 93.74(9) 2_665 . ?
N1 Cr1 N1 93.74(9) 3_565 . ?
N1 Cr1 N3 94.74(10) 2_665 . ?
N1 Cr1 N3 94.74(10) . 3_565 ?
N1 Cr1 N3 79.80(10) . . ?
N1 Cr1 N3 169.65(9) 3_565 . ?
N1 Cr1 N3 79.80(10) 2_665 2_665 ?
N1 Cr1 N3 79.80(10) 3_565 3_565 ?
N1 Cr1 N3 94.74(10) 3_565 2_665 ?
N1 Cr1 N3 169.65(10) . 2_665 ?
N1 Cr1 N3 169.65(10) 2_665 3_565 ?
N3 Cr1 N3 92.59(10) 2_665 3_565 ?
N3 Cr1 N3 92.59(10) 2_665 . ?
N3 Cr1 N3 92.59(10) . 3_565 ?
C1 N1 Cr1 140.4(2) . . ?
C3 N1 Cr1 114.13(19) . . ?
C3 N1 C1 105.4(2) . . ?
C3 N2 C2 104.0(3) . . ?
C4 N3 Cr1 113.42(19) . . ?
C4 N3 C5 106.9(2) . . ?
C5 N3 Cr1 139.6(2) . . ?
C4 N4 H4 126.4 . . ?
C4 N4 C6 107.2(3) . . ?
C6 N4 H4 126.4 . . ?
N1 C1 H1 126.2 . . ?
C2 C1 N1 107.6(3) . . ?
C2 C1 H1 126.2 . . ?
N2 C2 H2 125.2 . . ?
C1 C2 N2 109.6(3) . . ?
C1 C2 H2 125.2 . . ?
N1 C3 C4 115.4(2) . . ?
N2 C3 N1 113.4(3) . . ?
N2 C3 C4 131.3(3) . . ?
N3 C4 N4 110.6(3) . . ?
N3 C4 C3 117.3(3) . . ?
N4 C4 C3 132.1(3) . . ?
N3 C5 H5 125.9 . . ?
C6 C5 N3 108.1(3) . . ?
C6 C5 H5 125.9 . . ?
N4 C6 H6 126.5 . . ?
C5 C6 N4 107.1(3) . . ?
C5 C6 H6 126.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 N2 0.88 1.89 2.758(4) 167.7 16_665 yes

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 178.0(2) . . . . ?
Cr1 N1 C3 N2 -178.7(2) . . . . ?
Cr1 N1 C3 C4 1.3(3) . . . . ?
Cr1 N3 C4 N4 -179.6(2) . . . . ?
Cr1 N3 C4 C3 -0.2(4) . . . . ?
Cr1 N3 C5 C6 178.8(3) . . . . ?
N1 C1 C2 N2 0.2(4) . . . . ?
N1 C3 C4 N3 -0.7(4) . . . . ?
N1 C3 C4 N4 178.5(3) . . . . ?
N2 C3 C4 N3 179.2(3) . . . . ?
N2 C3 C4 N4 -1.6(6) . . . . ?
N3 C5 C6 N4 0.6(5) . . . . ?
C1 N1 C3 N2 0.0(4) . . . . ?
C1 N1 C3 C4 179.9(3) . . . . ?
C2 N2 C3 N1 0.1(4) . . . . ?
C2 N2 C3 C4 -179.8(3) . . . . ?
C3 N1 C1 C2 -0.1(3) . . . . ?
C3 N2 C2 C1 -0.2(4) . . . . ?
C4 N3 C5 C6 -0.2(4) . . . . ?
C4 N4 C6 C5 -0.8(5) . . . . ?
C5 N3 C4 N4 -0.3(4) . . . . ?
C5 N3 C4 C3 179.1(3) . . . . ?
C6 N4 C4 N3 0.7(4) . . . . ?
C6 N4 C4 C3 -178.6(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1103 electrons were 
found in a volume of 3805Å³ in 1 void per unit cell. 
This is consistent with the presence of 
10[CH3OH] per Formula Unit 
which account for 1080 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.605 -0.247 -0.119 3805.1 1102.5 '60 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.268
_oxdiff_exptl_absorpt_empirical_full_min 0.886
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2355644'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 Cr N12, C24 H20 P, C H4 O'
_chemical_formula_sum            'C43 H38 Cr N12 O P'
_chemical_formula_weight         821.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C43 H38 Cr N12 O P'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.24157(6)
_cell_length_b                   24.44046(17)
_cell_length_c                   20.22184(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.0717(6)
_cell_angle_gamma                90
_cell_volume                     4022.29(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23772
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      72.6200
_cell_measurement_theta_min      2.8400
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    3.128
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1708
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0675
0 -1 -1 0.0675
0 1 -1 0.0522
0 -1 1 0.0752
2 -1 -2 0.0637
-2 1 2 0.0637

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
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
0.0003 0.9991 0.9991 -0.0938 0.0327 -0.0059
-0.0003 -0.9991 -0.9991 0.0938 -0.0327 0.0059
-0.0001 0.9997 -0.9992 0.0111 -0.0108 0.0984
0.0001 -0.9997 0.9992 -0.0111 0.0108 -0.0984
1.9984 -1.0006 -2.0010 -0.0156 -0.3900 -0.0076
-1.9984 1.0006 2.0010 0.0156 0.3900 0.0076

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38665
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.667
_diffrn_reflns_theta_min         2.858
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     77.00 116.00   0.50    0.50    --   77.03  15.00   0.00   78
  2  ω     61.00 110.00   0.50    0.50    --   77.03  15.00  60.00   98
  3  ω     64.00  97.00   0.50    0.50    --   77.03  15.00 120.00   66
  4  ω     53.00 117.00   0.50    0.50    --   77.03   0.00 -30.00  128
  5  ω     87.00 113.00   0.50    0.50    --   75.05  15.00 -90.00   52
  6  ω     96.00 121.00   0.50    0.50    --   77.03  15.00-120.00   50
  7  ω     47.00 126.00   0.50    0.50    --   81.25  11.00-145.13  158
  8  ω   -101.00 -75.00   0.50    0.50    --  -57.32 -15.00  30.00   52
  9  ω    -70.00 -45.00   0.50    0.50    --  -57.32 125.00 -30.00   50
 10  ω    -85.00 -37.00   0.50    0.50    --  -57.32 125.00  30.00   96
 11  ω    -63.00 -37.00   0.50    0.50    --  -57.32 -15.00  30.00   52
 12  ω    -86.00 -19.00   0.50    0.50    --  -57.32   0.00-120.00  134
 13  ω    -53.00 -25.00   0.50    0.50    --  -57.32 -15.00-180.00   56
 14  ω     40.00  80.00   0.50    0.50    --   60.51-125.00   0.00   80
 15  ω     35.00  98.00   0.50    0.50    --   77.03-125.00 150.00  126
 16  ω     51.00  76.00   0.50    0.50    --   77.03-125.00  30.00   50
 17  ω     43.00  84.00   0.50    0.50    --   77.03 -94.00   0.00   82
 18  ω     35.00  67.00   0.50    0.50    --   77.03-125.00 -30.00   64
 19  ω     46.00  86.00   0.50    0.50    --   77.03 -94.00  60.00   80
 20  ω     53.00 104.00   0.50    0.50    --   81.25-111.00 -32.51  102
 21  ω     21.00  47.00   0.50    0.50    --   60.51 -94.00  60.00   52
 22  ω     21.00  53.00   0.50    0.50    --   60.51 -94.00-120.00   64
 23  ω     58.00 108.00   0.50    0.50    --   77.03-125.00-180.00  100
 24  ω     38.00  81.00   0.50    0.50    --   77.03 -94.00-180.00   86
 25  ω     22.00  71.00   0.50    0.50    --   60.51 -94.00-180.00   98
 26  ω     54.00  86.00   0.50    0.50    --   77.03 -94.00-150.00   64
 27  ω     37.00  62.00   0.50    0.50    --   77.03 -94.00-120.00   50
 28  ω     35.00  61.00   0.50    0.50    --   75.05 -94.00 -30.00   52
 29  ω     50.00  80.00   0.50    0.50    --   77.03 -94.00  30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0811290000
_diffrn_orient_matrix_UB_12      -0.0413822000
_diffrn_orient_matrix_UB_13      -0.0525237000
_diffrn_orient_matrix_UB_21      -0.1678193000
_diffrn_orient_matrix_UB_22      0.0109827000
_diffrn_orient_matrix_UB_23      0.0218254000
_diffrn_orient_matrix_UB_31      -0.0328236000
_diffrn_orient_matrix_UB_32      0.0462688000
_diffrn_orient_matrix_UB_33      -0.0521363000
_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                7637
_reflns_number_total             7991
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (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 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.036
_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)+(0.0607P)²+3.7181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          
;
Solvent disorder:
One methanol solvent molecule per formula unit was found in the structure 
and with CH3 group slightly disordered on two positions. It was refined in
two parts (refined occupancies 0.52/0.48) with isotropic ADPs. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(H1B)=Sof(C43B)=Sof(H43A)=Sof(H43B)=Sof(H43C)=1-FVAR(1)
 Sof(H1A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 N8(H8), N12(H12), C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8A), C11(H11),
 C12(H12A), C13(H13), C14(H14), C17(H17), C18(H18), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42)
3.b Tetrahedral OH refined with riding coordinates:
 O1(H1B), O1(H1A)
3.c Idealised Me refined as rotating group:
 C43B(H43A,H43B,H43C), C43A(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 -0.01951(4) 0.19696(2) 0.41012(2) 0.01784(9) Uani 1 1 d . . . . .
N1 N 0.1241(2) 0.26042(7) 0.44741(8) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.1914(3) 0.32000(10) 0.53304(10) 0.0457(6) Uani 1 1 d . . . . .
N3 N -0.12123(19) 0.21459(7) 0.49173(8) 0.0199(3) Uani 1 1 d . . . . .
N4 N -0.1086(2) 0.26212(7) 0.58776(8) 0.0246(3) Uani 1 1 d . . . . .
N5 N -0.19458(19) 0.23689(7) 0.34705(8) 0.0207(3) Uani 1 1 d . . . . .
N6 N -0.2985(2) 0.25758(7) 0.23922(8) 0.0253(4) Uani 1 1 d . . . . .
N7 N 0.07841(19) 0.19171(7) 0.32281(8) 0.0206(3) Uani 1 1 d . . . . .
N8 N 0.0453(2) 0.20602(7) 0.21361(8) 0.0203(3) Uani 1 1 d . . . . .
H8 H 0.001321 0.216263 0.173001 0.024 Uiso 1 1 calc R U . . .
N9 N -0.15327(19) 0.12557(7) 0.39825(8) 0.0204(3) Uani 1 1 d . . . . .
N10 N -0.1870(2) 0.04197(7) 0.43992(8) 0.0249(4) Uani 1 1 d . . . . .
N11 N 0.14545(19) 0.14282(7) 0.46066(8) 0.0211(3) Uani 1 1 d . . . . .
N12 N 0.1929(2) 0.05965(7) 0.50414(8) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.177383 0.025544 0.515615 0.029 Uiso 1 1 calc R U . . .
C1 C 0.2584(3) 0.28974(11) 0.43524(11) 0.0354(5) Uani 1 1 d . . . . .
H1 H 0.313841 0.285711 0.397762 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2975(4) 0.32573(13) 0.48686(13) 0.0545(8) Uani 1 1 d . . . . .
H2 H 0.385485 0.351228 0.490575 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0925(3) 0.27986(8) 0.50696(9) 0.0253(4) Uani 1 1 d . . . . .
C4 C -0.0443(2) 0.25382(8) 0.53194(9) 0.0209(4) Uani 1 1 d . . . . .
C5 C -0.2459(2) 0.19652(8) 0.52384(10) 0.0235(4) Uani 1 1 d . . . . .
H5 H -0.323572 0.168811 0.508407 0.028 Uiso 1 1 calc R U . . .
C6 C -0.2382(2) 0.22564(9) 0.58219(10) 0.0258(4) Uani 1 1 d . . . . .
H6 H -0.310846 0.221392 0.613945 0.031 Uiso 1 1 calc R U . . .
C7 C -0.3480(2) 0.25853(8) 0.34594(10) 0.0259(4) Uani 1 1 d . . . . .
H7 H -0.402019 0.263903 0.383595 0.031 Uiso 1 1 calc R U . . .
C8 C -0.4100(2) 0.27116(9) 0.28044(11) 0.0278(4) Uani 1 1 d . . . . .
H8A H -0.514862 0.286974 0.265835 0.033 Uiso 1 1 calc R U . . .
C9 C -0.1735(2) 0.23694(8) 0.28152(9) 0.0192(4) Uani 1 1 d . . . . .
C10 C -0.0208(2) 0.21238(8) 0.26974(9) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.2139(2) 0.17180(8) 0.29869(10) 0.0237(4) Uani 1 1 d . . . . .
H11 H 0.306006 0.154721 0.324755 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1945(2) 0.18051(8) 0.23150(10) 0.0241(4) Uani 1 1 d . . . . .
H12A H 0.269777 0.170811 0.202403 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3057(2) 0.14093(9) 0.49215(10) 0.0253(4) Uani 1 1 d . . . . .
H13 H 0.382478 0.170154 0.495096 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3355(2) 0.08970(9) 0.51854(10) 0.0273(4) Uani 1 1 d . . . . .
H14 H 0.436925 0.077048 0.542592 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0829(2) 0.09302(8) 0.46914(9) 0.0198(4) Uani 1 1 d . . . . .
C16 C -0.0853(2) 0.08416(8) 0.43711(9) 0.0199(4) Uani 1 1 d . . . . .
C17 C -0.3102(2) 0.10871(8) 0.37460(10) 0.0241(4) Uani 1 1 d . . . . .
H17 H -0.390499 0.128937 0.345678 0.029 Uiso 1 1 calc R U . . .
C18 C -0.3314(3) 0.05765(9) 0.39983(10) 0.0279(4) Uani 1 1 d . . . . .
H18 H -0.429126 0.036483 0.391239 0.034 Uiso 1 1 calc R U . . .
P1 P 0.50950(5) 0.54014(2) 0.71501(2) 0.01815(11) Uani 1 1 d . . . . .
C19 C 0.5928(2) 0.47517(8) 0.69734(9) 0.0201(4) Uani 1 1 d . . . . .
C20 C 0.4881(2) 0.43588(8) 0.66296(9) 0.0230(4) Uani 1 1 d . . . . .
H20 H 0.374728 0.443731 0.649761 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5508(3) 0.38549(8) 0.64832(10) 0.0251(4) Uani 1 1 d . . . . .
H21 H 0.479767 0.358464 0.625764 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7164(3) 0.37439(9) 0.66643(11) 0.0317(5) Uani 1 1 d . . . . .
H22 H 0.758961 0.339951 0.655698 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8210(3) 0.41337(10) 0.70026(13) 0.0373(5) Uani 1 1 d . . . . .
H23 H 0.934672 0.405508 0.712448 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7598(3) 0.46379(9) 0.71631(11) 0.0285(4) Uani 1 1 d . . . . .
H24 H 0.830812 0.490289 0.739964 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6733(2) 0.58650(8) 0.74556(10) 0.0204(4) Uani 1 1 d . . . . .
C26 C 0.7336(2) 0.58991(9) 0.81405(10) 0.0262(4) Uani 1 1 d . . . . .
H26 H 0.687149 0.567979 0.845049 0.031 Uiso 1 1 calc R U . . .
C27 C 0.8618(3) 0.62555(9) 0.83650(11) 0.0289(4) Uani 1 1 d . . . . .
H27 H 0.900385 0.628945 0.883129 0.035 Uiso 1 1 calc R U . . .
C28 C 0.9336(3) 0.65619(8) 0.79119(11) 0.0278(4) Uani 1 1 d . . . . .
H28 H 1.022658 0.679947 0.806766 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8756(3) 0.65222(9) 0.72313(11) 0.0286(4) Uani 1 1 d . . . . .
H29 H 0.925619 0.673074 0.692195 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7447(2) 0.61785(8) 0.70010(10) 0.0241(4) Uani 1 1 d . . . . .
H30 H 0.703838 0.615681 0.653542 0.029 Uiso 1 1 calc R U . . .
C31 C 0.3754(2) 0.53355(8) 0.77665(9) 0.0210(4) Uani 1 1 d . . . . .
C32 C 0.3464(2) 0.57901(9) 0.81530(10) 0.0257(4) Uani 1 1 d . . . . .
H32 H 0.398447 0.612960 0.809458 0.031 Uiso 1 1 calc R U . . .
C33 C 0.2409(2) 0.57411(9) 0.86229(10) 0.0283(4) Uani 1 1 d . . . . .
H33 H 0.222546 0.604651 0.889217 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1624(3) 0.52496(9) 0.87004(10) 0.0291(4) Uani 1 1 d . . . . .
H34 H 0.090145 0.521982 0.902138 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1888(3) 0.48002(9) 0.83109(11) 0.0303(5) Uani 1 1 d . . . . .
H35 H 0.133370 0.446555 0.836142 0.036 Uiso 1 1 calc R U . . .
C36 C 0.2962(2) 0.48388(8) 0.78470(10) 0.0255(4) Uani 1 1 d . . . . .
H36 H 0.315627 0.452961 0.758588 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3955(2) 0.56677(8) 0.63873(9) 0.0207(4) Uani 1 1 d . . . . .
C38 C 0.2624(3) 0.60151(9) 0.64096(11) 0.0297(4) Uani 1 1 d . . . . .
H38 H 0.227480 0.609464 0.682490 0.036 Uiso 1 1 calc R U . . .
C39 C 0.1812(3) 0.62450(10) 0.58198(11) 0.0348(5) Uani 1 1 d . . . . .
H39 H 0.089889 0.648006 0.583236 0.042 Uiso 1 1 calc R U . . .
C40 C 0.2326(3) 0.61330(9) 0.52150(11) 0.0302(5) Uani 1 1 d . . . . .
H40 H 0.178160 0.629745 0.481494 0.036 Uiso 1 1 calc R U . . .
C41 C 0.3631(3) 0.57820(9) 0.51925(10) 0.0282(4) Uani 1 1 d . . . . .
H41 H 0.396439 0.569943 0.477502 0.034 Uiso 1 1 calc R U . . .
C42 C 0.4458(2) 0.55490(8) 0.57773(10) 0.0245(4) Uani 1 1 d . . . . .
H42 H 0.536023 0.531033 0.576075 0.029 Uiso 1 1 calc R U . . .
O1 O 0.1186(2) 0.40982(8) 0.60777(13) 0.0598(6) Uani 1 1 d . . . . .
H1B H 0.137589 0.377698 0.596367 0.090 Uiso 0.475(13) 1 calc R U P A 2
H1A H 0.136515 0.386072 0.579781 0.090 Uiso 0.525(13) 1 calc R U P A 1
C43B C 0.1246(12) 0.4490(4) 0.5480(5) 0.071(3) Uiso 0.475(13) 1 d . . P A 2
H43A H 0.012586 0.456086 0.525159 0.106 Uiso 0.475(13) 1 calc R U P A 2
H43B H 0.188786 0.432151 0.516549 0.106 Uiso 0.475(13) 1 calc R U P A 2
H43C H 0.176092 0.483576 0.564455 0.106 Uiso 0.475(13) 1 calc R U P A 2
C43A C 0.0686(7) 0.4570(2) 0.5753(3) 0.0417(18) Uiso 0.525(13) 1 d . . P A 1
H43D H 0.119751 0.488227 0.600952 0.062 Uiso 0.525(13) 1 calc R U P A 1
H43E H -0.051233 0.460019 0.570853 0.062 Uiso 0.525(13) 1 calc R U P A 1
H43F H 0.101109 0.456762 0.530758 0.062 Uiso 0.525(13) 1 calc R U 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 N1 2.0233(17) . ?
Cr1 N3 2.0121(16) . ?
Cr1 N5 2.0201(16) . ?
Cr1 N7 2.0576(16) . ?
Cr1 N9 2.0577(17) . ?
Cr1 N11 2.0508(16) . ?
N1 C1 1.373(3) . ?
N1 C3 1.358(3) . ?
N2 C2 1.383(3) . ?
N2 C3 1.330(3) . ?
N3 C4 1.349(2) . ?
N3 C5 1.372(2) . ?
N4 C4 1.336(2) . ?
N4 C6 1.382(3) . ?
N5 C7 1.367(2) . ?
N5 C9 1.363(2) . ?
N6 C8 1.375(3) . ?
N6 C9 1.330(2) . ?
N7 C10 1.341(2) . ?
N7 C11 1.376(2) . ?
N8 H8 0.8800 . ?
N8 C10 1.343(2) . ?
N8 C12 1.375(3) . ?
N9 C16 1.348(2) . ?
N9 C17 1.370(2) . ?
N10 C16 1.335(3) . ?
N10 C18 1.384(3) . ?
N11 C13 1.373(2) . ?
N11 C15 1.343(3) . ?
N12 H12 0.8800 . ?
N12 C14 1.378(3) . ?
N12 C15 1.336(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.364(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.453(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.447(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.360(3) . ?
C12 H12A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.368(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.451(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(3) . ?
C18 H18 0.9500 . ?
P1 C19 1.7883(19) . ?
P1 C25 1.7961(19) . ?
P1 C31 1.7985(19) . ?
P1 C37 1.7970(19) . ?
C19 C20 1.401(3) . ?
C19 C24 1.397(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(3) . ?
C25 C30 1.396(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(3) . ?
C31 C36 1.400(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(3) . ?
C37 C42 1.393(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(3) . ?
C42 H42 0.9500 . ?
O1 H1B 0.8400 . ?
O1 H1A 0.8400 . ?
O1 C43B 1.549(9) . ?
O1 C43A 1.358(5) . ?
C43B H43A 0.9800 . ?
C43B H43B 0.9800 . ?
C43B H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 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
N1 Cr1 N7 94.70(7) . . ?
N1 Cr1 N9 164.73(6) . . ?
N1 Cr1 N11 90.34(7) . . ?
N3 Cr1 N1 79.92(7) . . ?
N3 Cr1 N5 93.78(6) . . ?
N3 Cr1 N7 170.97(7) . . ?
N3 Cr1 N9 89.57(6) . . ?
N3 Cr1 N11 93.36(6) . . ?
N5 Cr1 N1 100.52(7) . . ?
N5 Cr1 N7 79.98(6) . . ?
N5 Cr1 N9 91.13(6) . . ?
N5 Cr1 N11 167.90(7) . . ?
N7 Cr1 N9 97.03(6) . . ?
N11 Cr1 N7 93.93(6) . . ?
N11 Cr1 N9 79.16(6) . . ?
C1 N1 Cr1 140.73(16) . . ?
C3 N1 Cr1 114.58(13) . . ?
C3 N1 C1 104.43(18) . . ?
C3 N2 C2 102.7(2) . . ?
C4 N3 Cr1 115.45(12) . . ?
C4 N3 C5 105.03(16) . . ?
C5 N3 Cr1 139.38(14) . . ?
C4 N4 C6 103.74(16) . . ?
C7 N5 Cr1 139.79(14) . . ?
C9 N5 Cr1 115.24(12) . . ?
C9 N5 C7 104.06(16) . . ?
C9 N6 C8 103.04(16) . . ?
C10 N7 Cr1 113.02(12) . . ?
C10 N7 C11 106.02(16) . . ?
C11 N7 Cr1 140.92(13) . . ?
C10 N8 H8 126.4 . . ?
C10 N8 C12 107.16(16) . . ?
C12 N8 H8 126.4 . . ?
C16 N9 Cr1 113.76(12) . . ?
C16 N9 C17 105.09(16) . . ?
C17 N9 Cr1 139.01(14) . . ?
C16 N10 C18 104.40(17) . . ?
C13 N11 Cr1 140.01(14) . . ?
C15 N11 Cr1 114.26(12) . . ?
C15 N11 C13 105.70(16) . . ?
C14 N12 H12 127.1 . . ?
C15 N12 H12 127.1 . . ?
C15 N12 C14 105.75(17) . . ?
N1 C1 H1 126.3 . . ?
C2 C1 N1 107.4(2) . . ?
C2 C1 H1 126.3 . . ?
N2 C2 H2 124.7 . . ?
C1 C2 N2 110.7(2) . . ?
C1 C2 H2 124.7 . . ?
N1 C3 C4 115.04(17) . . ?
N2 C3 N1 114.72(19) . . ?
N2 C3 C4 130.24(19) . . ?
N3 C4 C3 114.73(16) . . ?
N4 C4 N3 113.95(17) . . ?
N4 C4 C3 131.31(18) . . ?
N3 C5 H5 126.2 . . ?
C6 C5 N3 107.68(17) . . ?
C6 C5 H5 126.2 . . ?
N4 C6 H6 125.2 . . ?
C5 C6 N4 109.59(17) . . ?
C5 C6 H6 125.2 . . ?
N5 C7 H7 126.1 . . ?
N5 C7 C8 107.74(17) . . ?
C8 C7 H7 126.1 . . ?
N6 C8 C7 110.26(17) . . ?
N6 C8 H8A 124.9 . . ?
C7 C8 H8A 124.9 . . ?
N5 C9 C10 114.01(16) . . ?
N6 C9 N5 114.89(17) . . ?
N6 C9 C10 131.04(17) . . ?
N7 C10 N8 110.82(16) . . ?
N7 C10 C9 117.43(16) . . ?
N8 C10 C9 131.75(17) . . ?
N7 C11 H11 125.5 . . ?
C12 C11 N7 108.96(17) . . ?
C12 C11 H11 125.5 . . ?
N8 C12 H12A 126.5 . . ?
C11 C12 N8 107.04(16) . . ?
C11 C12 H12A 126.5 . . ?
N11 C13 H13 125.9 . . ?
C14 C13 N11 108.19(18) . . ?
C14 C13 H13 125.9 . . ?
N12 C14 H14 126.0 . . ?
C13 C14 N12 108.08(17) . . ?
C13 C14 H14 126.0 . . ?
N11 C15 C16 115.91(16) . . ?
N12 C15 N11 112.27(16) . . ?
N12 C15 C16 131.75(18) . . ?
N9 C16 C15 115.35(17) . . ?
N10 C16 N9 113.50(16) . . ?
N10 C16 C15 131.14(18) . . ?
N9 C17 H17 125.9 . . ?
N9 C17 C18 108.24(18) . . ?
C18 C17 H17 125.9 . . ?
N10 C18 H18 125.6 . . ?
C17 C18 N10 108.78(18) . . ?
C17 C18 H18 125.6 . . ?
C19 P1 C25 109.71(9) . . ?
C19 P1 C31 110.87(9) . . ?
C19 P1 C37 108.39(9) . . ?
C25 P1 C31 109.20(9) . . ?
C25 P1 C37 109.26(9) . . ?
C37 P1 C31 109.39(9) . . ?
C20 C19 P1 118.81(14) . . ?
C24 C19 P1 120.97(15) . . ?
C24 C19 C20 120.21(18) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.62(18) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.21(19) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C26 C25 P1 120.57(15) . . ?
C30 C25 P1 119.46(15) . . ?
C30 C25 C26 119.93(18) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.62(19) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.30(19) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.12(19) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.20(19) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.79(18) . . ?
C29 C30 H30 120.1 . . ?
C32 C31 P1 119.57(15) . . ?
C36 C31 P1 120.47(15) . . ?
C36 C31 C32 119.93(18) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.56(19) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.26(19) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.7(2) . . ?
C35 C36 H36 120.1 . . ?
C38 C37 P1 120.06(15) . . ?
C42 C37 P1 119.77(15) . . ?
C42 C37 C38 120.09(18) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.02(19) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.58(19) . . ?
C41 C42 H42 120.2 . . ?
C43B O1 H1B 109.5 . . ?
C43A O1 H1A 109.5 . . ?
O1 C43B H43A 109.5 . . ?
O1 C43B H43B 109.5 . . ?
O1 C43B H43C 109.5 . . ?
H43A C43B H43B 109.5 . . ?
H43A C43B H43C 109.5 . . ?
H43B C43B H43C 109.5 . . ?
O1 C43A H43D 109.5 . . ?
O1 C43A H43E 109.5 . . ?
O1 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N8 H8 N4 0.88 1.89 2.770(2) 175.7 4_565 yes
N12 H12 N10 0.88 1.87 2.733(2) 164.4 3_556 yes
C6 H6 N6 0.95 2.57 3.316(3) 135.5 4_566 yes
C20 H20 O1 0.95 2.30 3.139(3) 146.6 . yes
O1 H1A N2 0.84 1.96 2.784(3) 166.6 . yes

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 -174.7(2) . . . . ?
Cr1 N1 C3 N2 177.19(17) . . . . ?
Cr1 N1 C3 C4 -3.1(2) . . . . ?
Cr1 N3 C4 N4 -175.98(13) . . . . ?
Cr1 N3 C4 C3 4.5(2) . . . . ?
Cr1 N3 C5 C6 175.08(15) . . . . ?
Cr1 N5 C7 C8 -168.57(16) . . . . ?
Cr1 N5 C9 N6 172.44(13) . . . . ?
Cr1 N5 C9 C10 -5.2(2) . . . . ?
Cr1 N7 C10 N8 -177.48(12) . . . . ?
Cr1 N7 C10 C9 2.8(2) . . . . ?
Cr1 N7 C11 C12 176.77(16) . . . . ?
Cr1 N9 C16 N10 166.84(12) . . . . ?
Cr1 N9 C16 C15 -12.4(2) . . . . ?
Cr1 N9 C17 C18 -161.37(16) . . . . ?
Cr1 N11 C13 C14 177.66(15) . . . . ?
Cr1 N11 C15 N12 -177.95(12) . . . . ?
Cr1 N11 C15 C16 4.6(2) . . . . ?
N1 C1 C2 N2 0.6(3) . . . . ?
N1 C3 C4 N3 -0.8(3) . . . . ?
N1 C3 C4 N4 179.69(19) . . . . ?
N2 C3 C4 N3 178.8(2) . . . . ?
N2 C3 C4 N4 -0.7(4) . . . . ?
N3 C5 C6 N4 -0.3(2) . . . . ?
N5 C7 C8 N6 0.3(2) . . . . ?
N5 C9 C10 N7 1.5(2) . . . . ?
N5 C9 C10 N8 -178.10(19) . . . . ?
N6 C9 C10 N7 -175.69(19) . . . . ?
N6 C9 C10 N8 4.7(4) . . . . ?
N7 C11 C12 N8 -0.1(2) . . . . ?
N9 C17 C18 N10 0.1(2) . . . . ?
N11 C13 C14 N12 -0.7(2) . . . . ?
N11 C15 C16 N9 5.3(2) . . . . ?
N11 C15 C16 N10 -173.83(19) . . . . ?
N12 C15 C16 N9 -171.55(18) . . . . ?
N12 C15 C16 N10 9.4(3) . . . . ?
C1 N1 C3 N2 1.8(3) . . . . ?
C1 N1 C3 C4 -178.52(18) . . . . ?
C2 N2 C3 N1 -1.4(3) . . . . ?
C2 N2 C3 C4 178.9(2) . . . . ?
C3 N1 C1 C2 -1.4(3) . . . . ?
C3 N2 C2 C1 0.5(3) . . . . ?
C4 N3 C5 C6 -0.2(2) . . . . ?
C4 N4 C6 C5 0.6(2) . . . . ?
C5 N3 C4 N4 0.6(2) . . . . ?
C5 N3 C4 C3 -178.97(17) . . . . ?
C6 N4 C4 N3 -0.7(2) . . . . ?
C6 N4 C4 C3 178.7(2) . . . . ?
C7 N5 C9 N6 1.2(2) . . . . ?
C7 N5 C9 C10 -176.50(16) . . . . ?
C8 N6 C9 N5 -1.0(2) . . . . ?
C8 N6 C9 C10 176.2(2) . . . . ?
C9 N5 C7 C8 -0.8(2) . . . . ?
C9 N6 C8 C7 0.4(2) . . . . ?
C10 N7 C11 C12 -0.2(2) . . . . ?
C10 N8 C12 C11 0.4(2) . . . . ?
C11 N7 C10 N8 0.4(2) . . . . ?
C11 N7 C10 C9 -179.24(16) . . . . ?
C12 N8 C10 N7 -0.5(2) . . . . ?
C12 N8 C10 C9 179.1(2) . . . . ?
C13 N11 C15 N12 0.2(2) . . . . ?
C13 N11 C15 C16 -177.25(16) . . . . ?
C14 N12 C15 N11 -0.6(2) . . . . ?
C14 N12 C15 C16 176.31(19) . . . . ?
C15 N11 C13 C14 0.3(2) . . . . ?
C15 N12 C14 C13 0.8(2) . . . . ?
C16 N9 C17 C18 -0.2(2) . . . . ?
C16 N10 C18 C17 0.0(2) . . . . ?
C17 N9 C16 N10 0.2(2) . . . . ?
C17 N9 C16 C15 -179.05(16) . . . . ?
C18 N10 C16 N9 -0.1(2) . . . . ?
C18 N10 C16 C15 178.97(19) . . . . ?
P1 C19 C20 C21 179.44(14) . . . . ?
P1 C19 C24 C23 -178.39(18) . . . . ?
P1 C25 C26 C27 179.19(16) . . . . ?
P1 C25 C30 C29 -177.52(16) . . . . ?
P1 C31 C32 C33 179.08(15) . . . . ?
P1 C31 C36 C35 -177.92(16) . . . . ?
P1 C37 C38 C39 176.16(17) . . . . ?
P1 C37 C42 C41 -176.21(15) . . . . ?
C19 P1 C25 C26 -89.41(17) . . . . ?
C19 P1 C25 C30 88.25(17) . . . . ?
C19 P1 C31 C32 156.42(15) . . . . ?
C19 P1 C31 C36 -25.61(18) . . . . ?
C19 P1 C37 C38 151.06(17) . . . . ?
C19 P1 C37 C42 -32.34(18) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C19 -0.9(4) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?
C25 P1 C19 C20 -169.82(14) . . . . ?
C25 P1 C19 C24 9.11(19) . . . . ?
C25 P1 C31 C32 35.42(18) . . . . ?
C25 P1 C31 C36 -146.60(16) . . . . ?
C25 P1 C37 C38 -89.43(18) . . . . ?
C25 P1 C37 C42 87.18(17) . . . . ?
C25 C26 C27 C28 -2.3(3) . . . . ?
C26 C25 C30 C29 0.2(3) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C29 C30 C25 -1.2(3) . . . . ?
C30 C25 C26 C27 1.5(3) . . . . ?
C31 P1 C19 C20 69.48(17) . . . . ?
C31 P1 C19 C24 -111.59(17) . . . . ?
C31 P1 C25 C26 32.29(19) . . . . ?
C31 P1 C25 C30 -150.05(16) . . . . ?
C31 P1 C37 C38 30.06(19) . . . . ?
C31 P1 C37 C42 -153.34(16) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C34 C35 C36 C31 -1.1(3) . . . . ?
C36 C31 C32 C33 1.1(3) . . . . ?
C37 P1 C19 C20 -50.59(17) . . . . ?
C37 P1 C19 C24 128.34(17) . . . . ?
C37 P1 C25 C26 151.89(16) . . . . ?
C37 P1 C25 C30 -30.45(18) . . . . ?
C37 P1 C31 C32 -84.10(17) . . . . ?
C37 P1 C31 C36 93.88(17) . . . . ?
C37 C38 C39 C40 -0.5(4) . . . . ?
C38 C37 C42 C41 0.4(3) . . . . ?
C38 C39 C40 C41 1.4(3) . . . . ?
C39 C40 C41 C42 -1.4(3) . . . . ?
C40 C41 C42 C37 0.5(3) . . . . ?
C42 C37 C38 C39 -0.4(3) . . . . ?

_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 1.161
_oxdiff_exptl_absorpt_empirical_full_min 0.829
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2355647'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 Cr N12, 3(C F3 O3 S)'
_chemical_formula_sum            'C27 H30 Cr F9 N12 O9 S3'
_chemical_formula_weight         985.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H30 Cr1 F9 N12 O9 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      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                   16.6274(3)
_cell_length_b                   19.7662(3)
_cell_length_c                   12.2436(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.113(2)
_cell_angle_gamma                90
_cell_volume                     3824.58(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17115
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      71.3210
_cell_measurement_theta_min      3.5460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.015
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (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    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.0869
2 1 0 0.0700
1 -1 -1 0.0474
-1 1 1 0.0474
-1 -2 1 0.1056
1 5 -3 0.1325

_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.095
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
-1.9963 -1.0026 -0.0001 0.0002 -0.0264 -0.2080
1.9963 1.0026 0.0001 -0.0002 0.0264 0.2080
1.0029 -0.9964 -0.9990 0.1563 0.0079 0.0230
-1.0029 0.9964 0.9990 -0.1563 -0.0079 -0.0230
-0.9963 -1.9976 0.9991 -0.0218 -0.1875 -0.0872
0.9926 4.9901 -2.9974 0.0656 0.5361 0.0536

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.162
_diffrn_reflns_theta_min         3.581
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -18.00   0.50    1.00    --  -59.38   0.00-150.00  100
  2  ω   -103.00 -24.00   0.50    1.00    --  -59.38 -15.00 -60.00  158
  3  ω   -100.00 -24.00   0.50    1.00    --  -59.38   0.00   0.00  152
  4  ω    -80.00 -21.00   0.50    1.00    --  -59.38   0.00  60.00  118
  5  ω   -101.00 -75.00   0.50    1.00    --  -59.38   0.00-180.00   52
  6  ω    -92.00 -57.00   0.50    1.00    --  -59.38 -15.00-150.00   70
  7  ω     27.00  62.00   0.50    1.00    --   59.54  15.00 150.00   70
  8  ω     21.00  77.00   0.50    1.00    --   59.54-104.00-104.00  112
  9  ω     18.00  43.00   0.50    1.00    --   59.54 -94.00 -60.00   50
 10  ω     39.00  93.00   0.50    1.00    --   59.54-125.00  90.00  108
 11  ω     62.00  93.00   0.50    1.00    --   59.54-125.00-180.00   62
 12  ω     80.00 108.00   0.50    1.00    --   59.54  15.00 150.00   56
 13  ω     35.00  93.00   0.50    1.00    --   59.54-125.00   0.00  116
 14  ω    -55.00 -20.00   0.50    1.00    --  -66.50  57.00  18.91   70
 15  ω    -63.00 -29.00   0.50    1.00    --  -66.50  66.00 -57.70   68
 16  ω    -67.00 -40.00   0.50    1.00    --  -66.50  82.00 -35.18   54
 17  ω     67.00  95.00   0.50    1.00    --   73.61  15.00-120.00   56
 18  ω     71.00 107.00   0.50    1.00    --   73.61-125.00 -30.00   72
 19  ω     35.00  69.00   0.50    1.00    --   73.61-125.00 -30.00   68
 20  ω     85.00 122.00   0.50    1.00    --   73.61  15.00 120.00   74
 21  ω     40.00  65.00   0.50    1.00    --   73.61  15.00 120.00   50
 22  ω     35.00  65.00   0.50    1.00    --   73.61-125.00  30.00   60
 23  ω     55.00  82.00   0.50    1.00    --   73.61-125.00-120.00   54
 24  ω     47.00  74.00   0.50    1.00    --   73.61 -94.00   0.00   54
 25  ω     50.00  77.00   0.50    1.00    --   73.61 -94.00  60.00   54
 26  ω     38.00  66.00   0.50    1.00    --   73.61-125.00  60.00   56
 27  ω     35.00  72.00   0.50    1.00    --   73.61-125.00 -60.00   74
 28  ω     38.00 120.00   0.50    1.00    --   73.61  15.00 -60.00  164
 29  ω     36.00 101.00   0.50    1.00    --   73.61-125.00-180.00  130
 30  ω     34.00  85.00   0.50    1.00    --   73.61 -94.00 -30.00  102
 31  ω     76.00 115.00   0.50    1.00    --   74.34   0.00  30.00   78
 32  ω     34.00  59.00   0.50    1.00    --   74.34   0.00  30.00   50
 33  ω     36.00 104.00   0.50    1.00    --   74.34   0.00 -60.00  136
 34  ω     34.00  87.00   0.50    1.00    --   74.34 -94.00  90.00  106
 35  ω     33.00 116.00   0.50    1.00    --   74.34   0.00-150.00  166
 36  ω     50.00 109.00   0.50    1.00    --   79.11-118.00 -87.96  118
 37  ω     42.00 117.00   0.50    1.00    --   79.11-133.00  86.96  150
 38  ω     86.00 111.00   0.50    1.00    --   79.11-124.00 106.30   50
 39  ω     35.00  60.00   0.50    1.00    --   79.11-124.00 106.30   50
 40  ω     68.00 110.00   0.50    1.00    --   79.11-120.00-148.75   84
 41  ω     85.00 110.00   0.50    1.00    --   79.11-124.00 -14.16   50
 42  ω     35.00  60.00   0.50    1.00    --   79.11-124.00 -14.16   50
 43  ω     32.00  59.00   0.50    1.00    --   79.11-120.00-148.75   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0224551000
_diffrn_orient_matrix_UB_12      -0.0448826000
_diffrn_orient_matrix_UB_13      -0.0891551000
_diffrn_orient_matrix_UB_21      -0.0168997000
_diffrn_orient_matrix_UB_22      0.0599591000
_diffrn_orient_matrix_UB_23      -0.0846328000
_diffrn_orient_matrix_UB_31      0.0933233000
_diffrn_orient_matrix_UB_32      0.0216552000
_diffrn_orient_matrix_UB_33      0.0490650000
_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                3598
_reflns_number_total             3723
_reflns_odcompleteness_completeness 100.00
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (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         0.357
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.064
_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)+(0.0483P)²+3.7879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0835
_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. Others
 Fixed Sof: S2(0.5) F5(0.5) O4(0.5) O5(0.5) O6(0.5) C14(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C8(H8), C9(H9), C10(H10)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C)
;
_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 0.77873(2) 0.750000 0.01772(10) Uani 1 2 d S T P . .
N1 N 0.61731(9) 0.78598(7) 0.73420(12) 0.0212(3) Uani 1 1 d . . . . .
N2 N 0.48067(8) 0.84616(7) 0.62033(11) 0.0214(3) Uani 1 1 d . . . . .
N3 N 0.46695(8) 0.69905(7) 0.64045(11) 0.0211(3) Uani 1 1 d . . . . .
N4 N 0.70182(9) 0.81525(7) 0.63514(12) 0.0252(3) Uani 1 1 d . . . . .
N5 N 0.52315(9) 0.90024(7) 0.49102(12) 0.0237(3) Uani 1 1 d . . . . .
N6 N 0.44484(9) 0.59002(7) 0.60761(12) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.69468(10) 0.75651(9) 0.78446(15) 0.0260(3) Uani 1 1 d . . . . .
H1 H 0.709104 0.728300 0.850551 0.031 Uiso 1 1 calc R U . . .
C2 C 0.74718(11) 0.77449(9) 0.72376(16) 0.0287(4) Uani 1 1 d . . . . .
H2 H 0.804630 0.761314 0.739639 0.034 Uiso 1 1 calc R U . . .
C3 C 0.73806(12) 0.84330(11) 0.54983(17) 0.0352(4) Uani 1 1 d . . . . .
H3A H 0.743213 0.892510 0.559070 0.053 Uiso 1 1 calc R U . . .
H3B H 0.701047 0.832527 0.472385 0.053 Uiso 1 1 calc R U . . .
H3C H 0.794141 0.823583 0.561061 0.053 Uiso 1 1 calc R U . . .
C4 C 0.62347(10) 0.82179(8) 0.64393(14) 0.0215(3) Uani 1 1 d . . . . .
C5 C 0.54617(10) 0.85704(8) 0.58034(13) 0.0211(3) Uani 1 1 d . . . . .
C6 C 0.57147(12) 0.92659(9) 0.41818(16) 0.0314(4) Uani 1 1 d . . . . .
H6A H 0.624671 0.946284 0.466747 0.047 Uiso 1 1 calc R U . . .
H6B H 0.538207 0.961445 0.366756 0.047 Uiso 1 1 calc R U . . .
H6C H 0.583779 0.889632 0.372449 0.047 Uiso 1 1 calc R U . . .
C7 C 0.44013(11) 0.91683(9) 0.47352(15) 0.0279(4) Uani 1 1 d . . . . .
H7 H 0.406807 0.946280 0.415745 0.033 Uiso 1 1 calc R U . . .
C8 C 0.41392(11) 0.88364(8) 0.55358(14) 0.0257(3) Uani 1 1 d . . . . .
H8 H 0.359054 0.885965 0.561891 0.031 Uiso 1 1 calc R U . . .
C9 C 0.42487(11) 0.69049(9) 0.52594(14) 0.0262(3) Uani 1 1 d . . . . .
H9 H 0.408407 0.725583 0.470411 0.031 Uiso 1 1 calc R U . . .
C10 C 0.41065(11) 0.62339(9) 0.50513(14) 0.0281(4) Uani 1 1 d . . . . .
H10 H 0.382271 0.603212 0.433004 0.034 Uiso 1 1 calc R U . . .
C11 C 0.47880(9) 0.63731(8) 0.68822(13) 0.0196(3) Uani 1 1 d . . . . .
C12 C 0.43983(12) 0.51617(8) 0.61833(16) 0.0303(4) Uani 1 1 d . . . . .
H12A H 0.399942 0.497685 0.547956 0.045 Uiso 1 1 calc R U . . .
H12B H 0.420310 0.505299 0.684000 0.045 Uiso 1 1 calc R U . . .
H12C H 0.495902 0.496302 0.630162 0.045 Uiso 1 1 calc R U . . .
S1 S 0.75567(3) 0.48788(2) 0.70699(4) 0.02721(12) Uani 1 1 d . . . . .
F1 F 0.72937(8) 0.58412(6) 0.84013(10) 0.0409(3) Uani 1 1 d . . . . .
F2 F 0.79161(7) 0.61752(5) 0.72049(10) 0.0364(3) Uani 1 1 d . . . . .
F3 F 0.65833(7) 0.59478(7) 0.66155(12) 0.0534(3) Uani 1 1 d . . . . .
O1 O 0.83745(9) 0.47574(7) 0.78934(13) 0.0442(4) Uani 1 1 d . . . . .
O2 O 0.68656(10) 0.45223(8) 0.72891(12) 0.0452(4) Uani 1 1 d . . . . .
O3 O 0.75392(8) 0.48863(7) 0.58888(11) 0.0345(3) Uani 1 1 d . . . . .
C13 C 0.73286(11) 0.57530(9) 0.73359(16) 0.0295(4) Uani 1 1 d . . . . .
S2 S 0.48693(11) 0.75981(4) 0.2334(2) 0.0271(4) Uani 0.5 1 d . . P A -1
F4 F 0.55824(8) 0.63936(6) 0.22797(11) 0.0460(3) Uani 1 1 d . . . . .
F5 F 0.55475(15) 0.66844(14) 0.3906(2) 0.0458(6) Uani 0.5 1 d . . P A -1
O4 O 0.5692(3) 0.7865(3) 0.2419(4) 0.0447(11) Uani 0.5 1 d . . P A -1
O5 O 0.43151(18) 0.75356(15) 0.1169(2) 0.0392(6) Uani 0.5 1 d . . P A -1
O6 O 0.4478(3) 0.7863(3) 0.3138(3) 0.0363(10) Uani 0.5 1 d . . P A -1
C14 C 0.5094(3) 0.67228(18) 0.2798(3) 0.0308(10) Uani 0.5 1 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 N1 2.0242(14) 2_656 y
Cr1 N1 2.0242(14) . y
Cr1 N2 2.0207(14) 2_656 y
Cr1 N2 2.0207(13) . y
Cr1 N3 2.0304(14) . y
Cr1 N3 2.0304(14) 2_656 y
N1 C1 1.371(2) . ?
N1 C4 1.343(2) . ?
N2 C5 1.343(2) . ?
N2 C8 1.373(2) . ?
N3 C9 1.369(2) . ?
N3 C11 1.341(2) . ?
N4 C2 1.373(2) . ?
N4 C3 1.467(2) . ?
N4 C4 1.346(2) . ?
N5 C5 1.346(2) . ?
N5 C6 1.469(2) . ?
N5 C7 1.369(2) . ?
N6 C10 1.375(2) . ?
N6 C11 1.349(2) . ?
N6 C12 1.470(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.358(3) . ?
C2 H2 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.456(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.359(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.357(2) . ?
C10 H10 0.9500 . ?
C11 C11 1.457(3) 2_656 ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S1 O1 1.4390(14) . ?
S1 O2 1.4426(14) . ?
S1 O3 1.4374(13) . ?
S1 C13 1.8201(19) . ?
F1 C13 1.335(2) . ?
F2 C13 1.332(2) . ?
F3 C13 1.335(2) . ?
S2 O4 1.439(5) . ?
S2 O5 1.443(3) . ?
S2 O6 1.437(6) . ?
S2 C14 1.823(4) . ?
F4 C14 1.343(5) . ?
F5 C14 1.334(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N1 171.88(8) 2_656 . y
N1 Cr1 N3 92.70(5) 2_656 . y
N1 Cr1 N3 93.60(5) 2_656 2_656 y
N1 Cr1 N3 93.60(5) . . y
N1 Cr1 N3 92.70(5) . 2_656 y
N2 Cr1 N1 78.51(5) 2_656 2_656 y
N2 Cr1 N1 96.07(5) 2_656 . y
N2 Cr1 N1 78.51(5) . . y
N2 Cr1 N1 96.07(5) . 2_656 y
N2 Cr1 N2 97.45(8) 2_656 . y
N2 Cr1 N3 92.77(5) 2_656 2_656 y
N2 Cr1 N3 167.14(5) . 2_656 y
N2 Cr1 N3 167.14(5) 2_656 . y
N2 Cr1 N3 92.77(5) . . y
N3 Cr1 N3 78.28(8) 2_656 . y
C1 N1 Cr1 136.42(12) . . ?
C4 N1 Cr1 115.99(11) . . ?
C4 N1 C1 107.00(14) . . ?
C5 N2 Cr1 116.30(11) . . ?
C5 N2 C8 107.08(14) . . ?
C8 N2 Cr1 136.50(12) . . ?
C9 N3 Cr1 136.03(12) . . ?
C11 N3 Cr1 116.41(10) . . ?
C11 N3 C9 107.05(13) . . ?
C2 N4 C3 122.53(15) . . ?
C4 N4 C2 107.49(14) . . ?
C4 N4 C3 129.97(15) . . ?
C5 N5 C6 130.34(15) . . ?
C5 N5 C7 107.29(14) . . ?
C7 N5 C6 122.36(14) . . ?
C10 N6 C12 122.63(14) . . ?
C11 N6 C10 107.19(14) . . ?
C11 N6 C12 130.17(14) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 N1 108.43(15) . . ?
C2 C1 H1 125.8 . . ?
N4 C2 H2 126.4 . . ?
C1 C2 N4 107.30(15) . . ?
C1 C2 H2 126.4 . . ?
N4 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
N4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N4 109.78(14) . . ?
N1 C4 C5 114.32(14) . . ?
N4 C4 C5 135.91(15) . . ?
N2 C5 N5 109.87(14) . . ?
N2 C5 C4 114.17(14) . . ?
N5 C5 C4 135.94(15) . . ?
N5 C6 H6A 109.5 . . ?
N5 C6 H6B 109.5 . . ?
N5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7 126.1 . . ?
C8 C7 N5 107.77(15) . . ?
C8 C7 H7 126.1 . . ?
N2 C8 H8 126.0 . . ?
C7 C8 N2 107.99(15) . . ?
C7 C8 H8 126.0 . . ?
N3 C9 H9 125.8 . . ?
C10 C9 N3 108.47(15) . . ?
C10 C9 H9 125.8 . . ?
N6 C10 H10 126.3 . . ?
C9 C10 N6 107.41(15) . . ?
C9 C10 H10 126.3 . . ?
N3 C11 N6 109.88(13) . . ?
N3 C11 C11 114.26(9) . 2_656 ?
N6 C11 C11 135.81(9) . 2_656 ?
N6 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
N6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 S1 O2 114.96(10) . . ?
O1 S1 C13 103.71(8) . . ?
O2 S1 C13 102.01(9) . . ?
O3 S1 O1 115.20(9) . . ?
O3 S1 O2 115.09(8) . . ?
O3 S1 C13 103.30(8) . . ?
F1 C13 S1 111.93(13) . . ?
F2 C13 S1 111.83(12) . . ?
F2 C13 F1 107.00(14) . . ?
F2 C13 F3 107.74(15) . . ?
F3 C13 S1 110.97(13) . . ?
F3 C13 F1 107.13(15) . . ?
O4 S2 O5 113.8(3) . . ?
O4 S2 C14 103.1(3) . . ?
O5 S2 C14 103.48(17) . . ?
O6 S2 O4 116.0(2) . . ?
O6 S2 O5 115.0(3) . . ?
O6 S2 C14 103.0(3) . . ?
F4 C14 S2 114.1(3) . . ?
F5 C14 S2 111.6(3) . . ?
F5 C14 F4 102.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N1 C1 C2 170.12(13) . . . . ?
Cr1 N1 C4 N4 -172.04(10) . . . . ?
Cr1 N1 C4 C5 7.61(17) . . . . ?
Cr1 N2 C5 N5 176.97(10) . . . . ?
Cr1 N2 C5 C4 -4.55(17) . . . . ?
Cr1 N2 C8 C7 -175.69(13) . . . . ?
Cr1 N3 C9 C10 -170.43(13) . . . . ?
Cr1 N3 C11 N6 172.54(10) . . . . ?
Cr1 N3 C11 C11 -5.4(2) . . . 2_656 ?
N1 C1 C2 N4 -0.1(2) . . . . ?
N1 C4 C5 N2 -2.0(2) . . . . ?
N1 C4 C5 N5 175.94(17) . . . . ?
N3 C9 C10 N6 -0.5(2) . . . . ?
N4 C4 C5 N2 177.52(17) . . . . ?
N4 C4 C5 N5 -4.5(3) . . . . ?
N5 C7 C8 N2 -0.3(2) . . . . ?
C1 N1 C4 N4 0.62(18) . . . . ?
C1 N1 C4 C5 -179.73(14) . . . . ?
C2 N4 C4 N1 -0.71(19) . . . . ?
C2 N4 C4 C5 179.75(18) . . . . ?
C3 N4 C2 C1 -178.76(16) . . . . ?
C3 N4 C4 N1 178.49(16) . . . . ?
C3 N4 C4 C5 -1.1(3) . . . . ?
C4 N1 C1 C2 -0.29(19) . . . . ?
C4 N4 C2 C1 0.51(19) . . . . ?
C5 N2 C8 C7 0.07(19) . . . . ?
C5 N5 C7 C8 0.46(19) . . . . ?
C6 N5 C5 N2 -178.92(16) . . . . ?
C6 N5 C5 C4 3.1(3) . . . . ?
C6 N5 C7 C8 179.10(15) . . . . ?
C7 N5 C5 N2 -0.43(18) . . . . ?
C7 N5 C5 C4 -178.44(18) . . . . ?
C8 N2 C5 N5 0.23(18) . . . . ?
C8 N2 C5 C4 178.71(13) . . . . ?
C9 N3 C11 N6 -0.54(18) . . . . ?
C9 N3 C11 C11 -178.45(16) . . . 2_656 ?
C10 N6 C11 N3 0.25(18) . . . . ?
C10 N6 C11 C11 177.5(2) . . . 2_656 ?
C11 N3 C9 C10 0.62(19) . . . . ?
C11 N6 C10 C9 0.14(19) . . . . ?
C12 N6 C10 C9 178.76(16) . . . . ?
C12 N6 C11 N3 -178.22(16) . . . . ?
C12 N6 C11 C11 -1.0(4) . . . 2_656 ?
O1 S1 C13 F1 -61.30(14) . . . . ?
O1 S1 C13 F2 58.75(15) . . . . ?
O1 S1 C13 F3 179.08(13) . . . . ?
O2 S1 C13 F1 58.44(14) . . . . ?
O2 S1 C13 F2 178.49(13) . . . . ?
O2 S1 C13 F3 -61.18(15) . . . . ?
O3 S1 C13 F1 178.16(12) . . . . ?
O3 S1 C13 F2 -61.79(14) . . . . ?
O3 S1 C13 F3 58.54(14) . . . . ?
O4 S2 C14 F4 -49.2(4) . . . . ?
O4 S2 C14 F5 66.6(4) . . . . ?
O5 S2 C14 F4 69.6(3) . . . . ?
O5 S2 C14 F5 -174.6(3) . . . . ?
O6 S2 C14 F4 -170.3(3) . . . . ?
O6 S2 C14 F5 -54.5(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 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2355648'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Cr N8, 3(C F3 O3 S), 0.25(H2 O)'
_chemical_formula_sum            'C33 H22.50 Cr F9 N8 O9.25 S3'
_chemical_formula_weight         998.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H22.5 Cr F9 N8 O9.3 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      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                   17.8506(3)
_cell_length_b                   17.2070(3)
_cell_length_c                   12.78022(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.9394(14)
_cell_angle_gamma                90
_cell_volume                     3916.23(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14003
_cell_measurement_temperature    109.99(10)
_cell_measurement_theta_max      73.6040
_cell_measurement_theta_min      2.4860
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.331
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2014
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0266
0 -1 0 0.0266
0 1 -1 0.1262
0 -1 1 0.1042
0 -1 -1 0.1279
0 1 1 0.1089
-1 0 0 0.0077
1 0 0 0.0077

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
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
-0.0002 0.9997 -0.0001 0.0622 -0.0008 0.0643
0.0002 -0.9997 0.0001 -0.0622 0.0008 -0.0643
-0.0007 0.9994 -0.9994 0.1466 0.0295 -0.0166
0.0007 -0.9994 0.9994 -0.1466 -0.0295 0.0166
-0.0004 -1.0000 -0.9993 0.0222 0.0312 -0.1452
0.0004 1.0000 0.9993 -0.0222 -0.0312 0.1452
-0.9996 -0.0006 0.0002 -0.0110 0.0850 0.0115
0.9996 0.0006 -0.0002 0.0110 -0.0850 -0.0115

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34192
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.422
_diffrn_reflns_theta_min         2.481
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -56.00   0.50    8.00    --  -57.33   0.00-120.00   68
  2  ω    -97.00 -43.00   0.50    8.00    --  -57.33   0.00 -30.00  108
  3  ω    -68.00 -35.00   0.50    8.00    --  -57.33 125.00 -90.00   66
  4  ω    -87.00 -35.00   0.50    8.00    --  -57.33   0.00  90.00  104
  5  ω     28.00 100.00   0.50    8.00    --   60.24  15.00 150.00  144
  6  ω     31.00  65.00   0.50    8.00    --   60.24 -94.00-120.00   68
  7  ω     22.00  58.00   0.50    8.00    --   60.24 -94.00-180.00   72
  8  ω     35.00  69.00   0.50    8.00    --   60.24-125.00  60.00   68
  9  ω     37.00  66.00   0.50    8.00    --   74.64 -94.00 120.00   58
 10  ω     51.00  88.00   0.50    8.00    --   79.80-125.00-180.00   74
 11  ω     49.00 100.00   0.50    8.00    --   79.80-125.00-150.00  102
 12  ω     44.00  80.00   0.50    8.00    --   79.80 -94.00-150.00   72
 13  ω     46.00 127.00   0.50    8.00    --   79.80  15.00 -90.00  162
 14  ω     44.00  70.00   0.50    8.00    --   79.80 -94.00-120.00   52
 15  ω     42.00  85.00   0.50    8.00    --   79.80 -94.00 -60.00   86
 16  ω     36.00  90.00   0.50    8.00    --   79.80-125.00  90.00  108
 17  ω     64.00  91.00   0.50    8.00    --   79.80  15.00 -30.00   54
 18  ω     50.00 102.00   0.50    8.00    --   79.80-125.00  60.00  104
 19  ω     48.00  73.00   0.50    8.00    --   79.80 -94.00-180.00   50
 20  ω     46.00 127.00   0.50    8.00    --   79.80  15.00  60.00  162
 21  ω     59.00 106.00   0.50    8.00    --   79.80-125.00 150.00   94
 22  ω     40.00  66.00   0.50    8.00    --   79.80 -94.00  90.00   52
 23  ω     43.00  68.00   0.50    8.00    --   83.50 -63.00 -78.31   50
 24  ω     51.00 113.00   0.50    8.00    --   83.50  16.00 156.42  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0109494000
_diffrn_orient_matrix_UB_12      0.0622123000
_diffrn_orient_matrix_UB_13      -0.0844733000
_diffrn_orient_matrix_UB_21      -0.0850168000
_diffrn_orient_matrix_UB_22      -0.0008309000
_diffrn_orient_matrix_UB_23      -0.0303366000
_diffrn_orient_matrix_UB_31      -0.0115732000
_diffrn_orient_matrix_UB_32      0.0643498000
_diffrn_orient_matrix_UB_33      0.0809568000
_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                6745
_reflns_number_total             7876
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (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 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         7876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1006P)²+9.0352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1952
_refine_special_details          
;
Triflates disorder:
Two triflates counter ions were disordered. 
Less disordered one (S2) was refined with CF3 groups splited in two parts 
with refined occupancies 0.54/0.46 and isotropic ADPs.
The second one (S3-S4) was entirely splitted in two parts wth fixed occupancies 
0.75/0.25 and CF3 groups with isotropic ADPs.

Water molecule:
Weak residual electron density peak was found and attributed to 0.25 water 
molecule. This H2O was included in the refinement with fixed occupancy =0.25.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(F11) = Uiso(F8)
Uiso(F12) = Uiso(F7)
Uiso(F5A) = Uiso(F5B)
Uiso(C32A) = Uiso(C32B)
Uiso(F6A) = Uiso(F6B)
Uiso(F4A) = Uiso(F4B)
Uiso(C33A) = Uiso(C33B)
3. Others
 Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(C32B)=1-FVAR(1)
 Sof(C32A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Fixed Sof: S3(0.75) S4(0.25) F7(0.75) F8(0.75) F9(0.25) F10(0.75) O9(0.75)
 O10(0.25) C33B(0.25) O11(0.25) H11A(0.25) H11B(0.25) F11(0.25) F12(0.25)
 C33A(0.75)
4.a Free rotating group:
 O11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N8(H8), C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8A), C9(H9),
 C10(H10), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C25(H25), C26(H26), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.75650(4) 0.48730(4) 0.14857(5) 0.02716(18) Uani 1 1 d . . . . .
N1 N 0.73393(18) 0.43621(19) 0.0048(2) 0.0287(7) Uani 1 1 d . . . . .
N2 N 0.65983(19) 0.54633(19) 0.1014(2) 0.0309(7) Uani 1 1 d . . . . .
N3 N 0.85751(18) 0.43169(19) 0.1777(2) 0.0293(7) Uani 1 1 d . . . . .
N4 N 0.8261(2) 0.5713(2) 0.0951(3) 0.0337(7) Uani 1 1 d . . . . .
N5 N 0.7667(2) 0.5345(2) 0.2943(3) 0.0345(8) Uani 1 1 d . . . . .
N6 N 0.69639(18) 0.40888(18) 0.2253(2) 0.0290(7) Uani 1 1 d . . . . .
N7 N 0.7456(2) 0.5246(2) 0.4603(3) 0.0419(9) Uani 1 1 d . . . . .
H7 H 0.727727 0.508175 0.518793 0.050 Uiso 1 1 calc R U . . .
N8 N 0.6451(2) 0.3772(2) 0.3708(3) 0.0401(8) Uani 1 1 d . . . . .
H8 H 0.632849 0.378271 0.436273 0.048 Uiso 1 1 calc R U . . .
C1 C 0.7718(2) 0.3804(3) -0.0408(3) 0.0360(9) Uani 1 1 d . . . . .
H1 H 0.813478 0.356926 -0.002734 0.043 Uiso 1 1 calc R U . . .
C2 C 0.7522(3) 0.3553(3) -0.1429(4) 0.0500(12) Uani 1 1 d . . . . .
H2 H 0.780542 0.315664 -0.173494 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6921(3) 0.3878(3) -0.1987(4) 0.0511(12) Uani 1 1 d . . . . .
H3 H 0.679262 0.371721 -0.268780 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6494(2) 0.4452(3) -0.1519(3) 0.0356(9) Uani 1 1 d . . . . .
C5 C 0.5853(3) 0.4829(3) -0.2033(4) 0.0410(10) Uani 1 1 d . . . . .
H5 H 0.569645 0.468781 -0.273305 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5469(3) 0.5379(3) -0.1545(4) 0.0395(10) Uani 1 1 d . . . . .
H6 H 0.504371 0.561532 -0.190224 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5695(2) 0.5613(2) -0.0493(3) 0.0358(9) Uani 1 1 d . . . . .
C8 C 0.5328(3) 0.6188(3) 0.0066(4) 0.0412(10) Uani 1 1 d . . . . .
H8A H 0.489955 0.644546 -0.024878 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5593(3) 0.6373(3) 0.1065(4) 0.0456(11) Uani 1 1 d . . . . .
H9 H 0.534293 0.675537 0.144823 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6229(3) 0.6002(3) 0.1525(3) 0.0385(10) Uani 1 1 d . . . . .
H10 H 0.640332 0.613677 0.222005 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6328(2) 0.5266(2) 0.0019(3) 0.0293(8) Uani 1 1 d . . . . .
C12 C 0.6728(2) 0.4674(2) -0.0500(3) 0.0282(8) Uani 1 1 d . . . . .
C13 C 0.8704(2) 0.3618(2) 0.2197(3) 0.0341(9) Uani 1 1 d . . . . .
H13 H 0.829113 0.330391 0.236538 0.041 Uiso 1 1 calc R U . . .
C14 C 0.9437(3) 0.3335(3) 0.2395(3) 0.0424(10) Uani 1 1 d . . . . .
H14 H 0.951709 0.283201 0.268674 0.051 Uiso 1 1 calc R U . . .
C15 C 1.0036(3) 0.3786(3) 0.2167(3) 0.0461(11) Uani 1 1 d . . . . .
H15 H 1.053313 0.359597 0.230342 0.055 Uiso 1 1 calc R U . . .
C16 C 0.9918(2) 0.4530(3) 0.1733(3) 0.0400(10) Uani 1 1 d . . . . .
C17 C 1.0498(3) 0.5067(3) 0.1465(4) 0.0504(13) Uani 1 1 d . . . . .
H17 H 1.100885 0.491225 0.157203 0.060 Uiso 1 1 calc R U . . .
C18 C 1.0341(3) 0.5772(3) 0.1072(4) 0.0499(12) Uani 1 1 d . . . . .
H18 H 1.074027 0.610835 0.091520 0.060 Uiso 1 1 calc R U . . .
C19 C 0.9583(3) 0.6028(3) 0.0883(3) 0.0432(11) Uani 1 1 d . . . . .
C20 C 0.9373(3) 0.6768(3) 0.0466(4) 0.0526(13) Uani 1 1 d . . . . .
H20 H 0.974729 0.713344 0.030510 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8634(3) 0.6949(3) 0.0298(4) 0.0522(13) Uani 1 1 d . . . . .
H21 H 0.849107 0.744004 0.000738 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8080(3) 0.6416(3) 0.0552(3) 0.0428(10) Uani 1 1 d . . . . .
H22 H 0.756569 0.655467 0.043908 0.051 Uiso 1 1 calc R U . . .
C23 C 0.9004(2) 0.5519(2) 0.1117(3) 0.0349(9) Uani 1 1 d . . . . .
C24 C 0.9170(2) 0.4770(2) 0.1552(3) 0.0322(8) Uani 1 1 d . . . . .
C25 C 0.8059(3) 0.5925(3) 0.3479(4) 0.0457(11) Uani 1 1 d . . . . .
H25 H 0.836612 0.630450 0.318033 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7930(3) 0.5859(3) 0.4511(4) 0.0502(12) Uani 1 1 d . . . . .
H26 H 0.813177 0.618104 0.506465 0.060 Uiso 1 1 calc R U . . .
C27 C 0.7311(2) 0.4936(2) 0.3655(3) 0.0336(9) Uani 1 1 d . . . . .
C28 C 0.6901(2) 0.4271(2) 0.3268(3) 0.0322(8) Uani 1 1 d . . . . .
C29 C 0.6527(2) 0.3433(2) 0.2054(3) 0.0331(8) Uani 1 1 d . . . . .
H29 H 0.645835 0.316678 0.140374 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6213(3) 0.3239(3) 0.2966(4) 0.0406(10) Uani 1 1 d . . . . .
H30 H 0.588888 0.281088 0.306545 0.049 Uiso 1 1 calc R U . . .
S3 S 0.76080(8) 0.60867(9) 0.73528(10) 0.0379(3) Uani 0.75 1 d . . P A 1
S4 S 0.7782(3) 0.6571(3) 0.7722(5) 0.0525(12) Uani 0.25 1 d . . P A 2
F7 F 0.6377(3) 0.6778(4) 0.7866(4) 0.0827(15) Uiso 0.75 1 d . . P A 1
F8 F 0.6886(4) 0.7312(4) 0.6602(5) 0.0831(15) Uiso 0.75 1 d . . P A 1
F9 F 0.6825(13) 0.7671(14) 0.7601(19) 0.125(7) Uiso 0.25 1 d . . P A 2
F10 F 0.7375(3) 0.7459(3) 0.8116(5) 0.0876(15) Uiso 0.75 1 d . . P A 1
O7 O 0.8243(2) 0.6395(3) 0.6895(3) 0.0687(11) Uani 1 1 d . . . . .
O8 O 0.7731(3) 0.5826(2) 0.8391(3) 0.0669(11) Uani 1 1 d . . . . .
O9 O 0.7155(2) 0.5580(2) 0.6674(3) 0.0400(9) Uani 0.75 1 d . . P A 1
O10 O 0.8254(9) 0.7168(9) 0.8109(15) 0.069(5) Uani 0.25 1 d . . P A 2
C33B C 0.6993(17) 0.6875(18) 0.722(2) 0.059(2) Uiso 0.25 1 d . . P A 2
S2 S 0.85990(9) 0.31656(7) 0.53183(9) 0.0535(3) Uani 1 1 d . . . . .
F4B F 0.9626(5) 0.4097(5) 0.4867(6) 0.0756(15) Uiso 0.537(5) 1 d . . P B 2
F5B F 0.9717(5) 0.3594(5) 0.6469(6) 0.0786(15) Uiso 0.537(5) 1 d . . P B 2
F6B F 0.8907(5) 0.4492(4) 0.6092(6) 0.0743(14) Uiso 0.537(5) 1 d . . P B 2
O4 O 0.8172(3) 0.3568(3) 0.4502(3) 0.0790(14) Uani 1 1 d . . . . .
O5 O 0.89797(18) 0.24973(18) 0.4967(3) 0.0487(8) Uani 1 1 d . . . . .
O6 O 0.8256(3) 0.3068(3) 0.6289(4) 0.103(2) Uani 1 1 d . . . . .
C32B C 0.9233(6) 0.3856(6) 0.5666(8) 0.0476(17) Uiso 0.537(5) 1 d . . P B 2
S1 S 0.53784(6) 0.33258(7) 0.57662(8) 0.0399(3) Uani 1 1 d . . . . .
F1 F 0.4370(2) 0.4405(3) 0.5951(4) 0.0867(12) Uani 1 1 d . . . . .
F2 F 0.3927(2) 0.3305(3) 0.5397(4) 0.1067(16) Uani 1 1 d . . . . .
F3 F 0.4510(2) 0.4028(3) 0.4351(3) 0.1024(15) Uani 1 1 d . . . . .
O1 O 0.5467(2) 0.2716(2) 0.5027(3) 0.0627(11) Uani 1 1 d . . . . .
O2 O 0.59191(18) 0.39492(19) 0.5665(2) 0.0428(7) Uani 1 1 d . . . . .
O3 O 0.5273(2) 0.3089(2) 0.6812(3) 0.0525(9) Uani 1 1 d . . . . .
C31 C 0.4501(3) 0.3794(5) 0.5351(5) 0.0702(18) Uani 1 1 d . . . . .
O11 O 0.7556(7) 0.4638(7) 0.6513(9) 0.040(3) Uani 0.25 1 d G . P C 2
H11A H 0.779784 0.507840 0.653785 0.060 Uiso 0.25 1 d G U P C 2
H11B H 0.789631 0.429270 0.639941 0.060 Uiso 0.25 1 d G U P C 2
F11 F 0.6959(11) 0.7191(11) 0.6206(15) 0.0831(15) Uiso 0.25 1 d . . P A 2
F12 F 0.6238(10) 0.6736(11) 0.7397(15) 0.0827(15) Uiso 0.25 1 d . . P A 2
C32A C 0.9589(7) 0.3798(7) 0.5650(9) 0.0476(17) Uiso 0.463(5) 1 d . . P B 1
F4A F 0.9982(5) 0.3801(5) 0.4850(6) 0.0756(15) Uiso 0.463(5) 1 d . . P B 1
F5A F 1.0014(6) 0.3456(6) 0.6377(7) 0.0786(15) Uiso 0.463(5) 1 d . . P B 1
F6A F 0.9370(5) 0.4503(5) 0.5928(6) 0.0743(14) Uiso 0.463(5) 1 d . . P B 1
C33A C 0.7014(6) 0.6935(6) 0.7540(6) 0.059(2) Uiso 0.75 1 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 N1 2.051(3) . ?
Cr1 N2 2.057(3) . ?
Cr1 N3 2.053(3) . ?
Cr1 N4 2.054(3) . ?
Cr1 N5 2.029(3) . ?
Cr1 N6 2.019(3) . ?
N1 C1 1.332(5) . ?
N1 C12 1.366(5) . ?
N2 C10 1.334(5) . ?
N2 C11 1.372(5) . ?
N3 C13 1.330(5) . ?
N3 C24 1.365(5) . ?
N4 C22 1.343(6) . ?
N4 C23 1.370(6) . ?
N5 C25 1.373(6) . ?
N5 C27 1.344(5) . ?
N6 C28 1.347(5) . ?
N6 C29 1.385(5) . ?
N7 H7 0.8800 . ?
N7 C26 1.362(6) . ?
N7 C27 1.333(5) . ?
N8 H8 0.8800 . ?
N8 C28 1.326(5) . ?
N8 C30 1.366(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.396(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(6) . ?
C4 C5 1.434(6) . ?
C4 C12 1.393(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.346(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.435(6) . ?
C7 C8 1.408(6) . ?
C7 C11 1.399(6) . ?
C8 H8A 0.9500 . ?
C8 C9 1.369(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.432(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(7) . ?
C16 C17 1.447(7) . ?
C16 C24 1.400(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.335(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.429(7) . ?
C19 C20 1.421(7) . ?
C19 C23 1.401(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.359(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.427(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.428(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(6) . ?
C30 H30 0.9500 . ?
S3 O7 1.414(4) . ?
S3 O8 1.403(4) . ?
S3 O9 1.439(4) . ?
S3 C33A 1.829(10) . ?
S4 O7 1.416(7) . ?
S4 O8 1.547(7) . ?
S4 O10 1.396(17) . ?
S4 C33B 1.60(3) . ?
F7 C33A 1.267(11) . ?
F8 C33A 1.370(11) . ?
F9 C33B 1.49(4) . ?
F10 C33A 1.305(10) . ?
C33B F11 1.40(4) . ?
C33B F12 1.40(3) . ?
S2 O4 1.428(4) . ?
S2 O5 1.424(3) . ?
S2 O6 1.430(4) . ?
S2 C32B 1.680(11) . ?
S2 C32A 2.093(12) . ?
F4B C32B 1.343(12) . ?
F5B C32B 1.372(13) . ?
F6B C32B 1.369(12) . ?
S1 O1 1.428(4) . ?
S1 O2 1.455(3) . ?
S1 O3 1.421(3) . ?
S1 C31 1.808(6) . ?
F1 C31 1.331(9) . ?
F2 C31 1.329(7) . ?
F3 C31 1.342(7) . ?
O11 H11A 0.8711 . ?
O11 H11B 0.8695 . ?
C32A F4A 1.278(14) . ?
C32A F5A 1.299(15) . ?
C32A F6A 1.330(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N2 80.79(13) . . ?
N1 Cr1 N3 94.52(13) . . ?
N1 Cr1 N4 95.16(13) . . ?
N3 Cr1 N2 172.89(13) . . ?
N3 Cr1 N4 81.05(14) . . ?
N4 Cr1 N2 93.99(14) . . ?
N5 Cr1 N1 173.47(14) . . ?
N5 Cr1 N2 95.29(14) . . ?
N5 Cr1 N3 89.86(14) . . ?
N5 Cr1 N4 90.30(14) . . ?
N6 Cr1 N1 94.03(13) . . ?
N6 Cr1 N2 90.53(13) . . ?
N6 Cr1 N3 95.15(13) . . ?
N6 Cr1 N4 170.31(13) . . ?
N6 Cr1 N5 80.74(13) . . ?
C1 N1 Cr1 128.8(3) . . ?
C1 N1 C12 118.0(3) . . ?
C12 N1 Cr1 113.1(2) . . ?
C10 N2 Cr1 129.2(3) . . ?
C10 N2 C11 118.1(4) . . ?
C11 N2 Cr1 112.6(2) . . ?
C13 N3 Cr1 128.3(3) . . ?
C13 N3 C24 119.1(4) . . ?
C24 N3 Cr1 112.5(3) . . ?
C22 N4 Cr1 128.6(3) . . ?
C22 N4 C23 118.9(4) . . ?
C23 N4 Cr1 112.2(3) . . ?
C25 N5 Cr1 139.4(3) . . ?
C27 N5 Cr1 113.2(3) . . ?
C27 N5 C25 106.9(4) . . ?
C28 N6 Cr1 113.2(3) . . ?
C28 N6 C29 106.4(3) . . ?
C29 N6 Cr1 140.0(3) . . ?
C26 N7 H7 125.8 . . ?
C27 N7 H7 125.8 . . ?
C27 N7 C26 108.4(4) . . ?
C28 N8 H8 126.0 . . ?
C28 N8 C30 108.0(3) . . ?
C30 N8 H8 126.0 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(4) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 124.1(4) . . ?
C12 C4 C3 117.0(4) . . ?
C12 C4 C5 118.9(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 124.2(4) . . ?
C11 C7 C6 119.0(4) . . ?
C11 C7 C8 116.8(4) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8A 120.2 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 121.8(4) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N2 C11 C7 123.3(4) . . ?
N2 C11 C12 116.8(3) . . ?
C7 C11 C12 119.9(4) . . ?
N1 C12 C4 123.4(4) . . ?
N1 C12 C11 116.6(3) . . ?
C4 C12 C11 120.0(4) . . ?
N3 C13 H13 119.4 . . ?
N3 C13 C14 121.3(4) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 125.7(4) . . ?
C24 C16 C15 116.7(4) . . ?
C24 C16 C17 117.6(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(5) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 124.2(4) . . ?
C23 C19 C18 118.4(5) . . ?
C23 C19 C20 117.5(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
N4 C22 C21 121.4(5) . . ?
N4 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
N4 C23 C19 122.3(4) . . ?
N4 C23 C24 117.0(4) . . ?
C19 C23 C24 120.7(4) . . ?
N3 C24 C16 122.9(4) . . ?
N3 C24 C23 117.0(4) . . ?
C16 C24 C23 120.0(4) . . ?
N5 C25 H25 126.0 . . ?
C26 C25 N5 108.0(4) . . ?
C26 C25 H25 126.0 . . ?
N7 C26 H26 126.4 . . ?
C25 C26 N7 107.2(4) . . ?
C25 C26 H26 126.4 . . ?
N5 C27 C28 116.1(4) . . ?
N7 C27 N5 109.5(4) . . ?
N7 C27 C28 134.3(4) . . ?
N6 C28 C27 116.4(3) . . ?
N8 C28 N6 110.5(4) . . ?
N8 C28 C27 133.1(4) . . ?
N6 C29 H29 126.2 . . ?
C30 C29 N6 107.5(4) . . ?
C30 C29 H29 126.2 . . ?
N8 C30 C29 107.4(4) . . ?
N8 C30 H30 126.3 . . ?
C29 C30 H30 126.3 . . ?
O7 S3 O9 114.3(2) . . ?
O7 S3 C33A 104.1(4) . . ?
O8 S3 O7 115.7(3) . . ?
O8 S3 O9 114.9(2) . . ?
O8 S3 C33A 100.7(3) . . ?
O9 S3 C33A 104.8(3) . . ?
O7 S4 O8 107.1(4) . . ?
O7 S4 C33B 108.1(11) . . ?
O8 S4 C33B 114.2(12) . . ?
O10 S4 O7 93.2(9) . . ?
O10 S4 O8 118.1(8) . . ?
O10 S4 C33B 113.4(13) . . ?
F9 C33B S4 111(2) . . ?
F11 C33B S4 119(2) . . ?
F11 C33B F9 87(2) . . ?
F12 C33B S4 135(2) . . ?
F12 C33B F9 84(2) . . ?
F12 C33B F11 104(2) . . ?
O4 S2 O6 116.9(3) . . ?
O4 S2 C32B 99.5(4) . . ?
O4 S2 C32A 107.2(4) . . ?
O5 S2 O4 113.8(2) . . ?
O5 S2 O6 114.9(3) . . ?
O5 S2 C32B 109.1(4) . . ?
O5 S2 C32A 93.9(4) . . ?
O6 S2 C32B 100.1(5) . . ?
O6 S2 C32A 107.0(4) . . ?
F4B C32B S2 113.2(7) . . ?
F4B C32B F5B 109.6(9) . . ?
F4B C32B F6B 108.3(8) . . ?
F5B C32B S2 110.1(7) . . ?
F6B C32B S2 111.9(8) . . ?
F6B C32B F5B 103.2(8) . . ?
O1 S1 O2 112.3(2) . . ?
O1 S1 C31 105.4(3) . . ?
O2 S1 C31 102.3(3) . . ?
O3 S1 O1 116.1(2) . . ?
O3 S1 O2 115.2(2) . . ?
O3 S1 C31 103.6(3) . . ?
F1 C31 S1 111.4(4) . . ?
F1 C31 F3 109.0(6) . . ?
F2 C31 S1 111.1(5) . . ?
F2 C31 F1 107.9(6) . . ?
F2 C31 F3 106.9(5) . . ?
F3 C31 S1 110.3(5) . . ?
H11A O11 H11B 104.5 . . ?
F4A C32A S2 110.0(8) . . ?
F4A C32A F5A 104.4(11) . . ?
F4A C32A F6A 113.4(11) . . ?
F5A C32A S2 110.7(8) . . ?
F5A C32A F6A 112.9(10) . . ?
F6A C32A S2 105.6(8) . . ?
F7 C33A S3 114.5(7) . . ?
F7 C33A F8 106.8(8) . . ?
F7 C33A F10 112.4(8) . . ?
F8 C33A S3 109.1(6) . . ?
F10 C33A S3 110.9(7) . . ?
F10 C33A F8 102.2(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7 H7 O9 0.88 2.11 2.798(5) 134.6 . yes
N7 H7 O11 0.88 1.89 2.651(13) 143.3 . yes
N8 H8 O1 0.88 2.58 3.105(5) 119.5 . yes
N8 H8 O2 0.88 1.89 2.753(5) 168.6 . yes

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 -175.4(4) . . . . ?
Cr1 N1 C12 C4 176.1(3) . . . . ?
Cr1 N1 C12 C11 -2.9(4) . . . . ?
Cr1 N2 C10 C9 177.0(3) . . . . ?
Cr1 N2 C11 C7 -177.2(3) . . . . ?
Cr1 N2 C11 C12 2.7(4) . . . . ?
Cr1 N3 C13 C14 -176.7(3) . . . . ?
Cr1 N3 C24 C16 176.9(3) . . . . ?
Cr1 N3 C24 C23 -2.8(4) . . . . ?
Cr1 N4 C22 C21 174.8(3) . . . . ?
Cr1 N4 C23 C19 -175.5(3) . . . . ?
Cr1 N4 C23 C24 4.0(4) . . . . ?
Cr1 N5 C25 C26 -171.6(4) . . . . ?
Cr1 N5 C27 N7 174.8(3) . . . . ?
Cr1 N5 C27 C28 -2.7(5) . . . . ?
Cr1 N6 C28 N8 174.9(3) . . . . ?
Cr1 N6 C28 C27 -5.1(4) . . . . ?
Cr1 N6 C29 C30 -173.2(3) . . . . ?
N1 C1 C2 C3 -0.5(8) . . . . ?
N2 C11 C12 N1 0.2(5) . . . . ?
N2 C11 C12 C4 -178.9(4) . . . . ?
N3 C13 C14 C15 0.8(6) . . . . ?
N4 C23 C24 N3 -0.8(5) . . . . ?
N4 C23 C24 C16 179.4(3) . . . . ?
N5 C25 C26 N7 -0.5(6) . . . . ?
N5 C27 C28 N6 5.3(6) . . . . ?
N5 C27 C28 N8 -174.8(4) . . . . ?
N6 C29 C30 N8 0.4(5) . . . . ?
N7 C27 C28 N6 -171.5(5) . . . . ?
N7 C27 C28 N8 8.5(9) . . . . ?
C1 N1 C12 C4 -1.7(6) . . . . ?
C1 N1 C12 C11 179.2(3) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C2 C3 C4 C5 -179.9(5) . . . . ?
C2 C3 C4 C12 1.7(7) . . . . ?
C3 C4 C5 C6 -179.6(5) . . . . ?
C3 C4 C12 N1 -0.2(6) . . . . ?
C3 C4 C12 C11 178.9(4) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C5 C4 C12 N1 -178.6(4) . . . . ?
C5 C4 C12 C11 0.4(6) . . . . ?
C5 C6 C7 C8 179.4(4) . . . . ?
C5 C6 C7 C11 0.7(7) . . . . ?
C6 C7 C8 C9 -179.4(4) . . . . ?
C6 C7 C11 N2 178.3(4) . . . . ?
C6 C7 C11 C12 -1.5(6) . . . . ?
C7 C8 C9 C10 0.8(7) . . . . ?
C7 C11 C12 N1 -180.0(3) . . . . ?
C7 C11 C12 C4 0.9(6) . . . . ?
C8 C7 C11 N2 -0.4(6) . . . . ?
C8 C7 C11 C12 179.8(4) . . . . ?
C8 C9 C10 N2 0.2(7) . . . . ?
C10 N2 C11 C7 1.5(6) . . . . ?
C10 N2 C11 C12 -178.7(4) . . . . ?
C11 N2 C10 C9 -1.3(6) . . . . ?
C11 C7 C8 C9 -0.7(6) . . . . ?
C12 N1 C1 C2 2.1(6) . . . . ?
C12 C4 C5 C6 -1.2(7) . . . . ?
C13 N3 C24 C16 0.6(5) . . . . ?
C13 N3 C24 C23 -179.1(3) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C17 179.4(4) . . . . ?
C14 C15 C16 C24 -0.2(6) . . . . ?
C15 C16 C17 C18 -178.7(4) . . . . ?
C15 C16 C24 N3 0.0(6) . . . . ?
C15 C16 C24 C23 179.7(4) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C17 C16 C24 N3 -179.7(4) . . . . ?
C17 C16 C24 C23 0.1(6) . . . . ?
C17 C18 C19 C20 -179.9(4) . . . . ?
C17 C18 C19 C23 -0.2(7) . . . . ?
C18 C19 C20 C21 178.8(5) . . . . ?
C18 C19 C23 N4 -179.4(4) . . . . ?
C18 C19 C23 C24 1.2(6) . . . . ?
C19 C20 C21 C22 1.1(7) . . . . ?
C19 C23 C24 N3 178.7(3) . . . . ?
C19 C23 C24 C16 -1.1(6) . . . . ?
C20 C19 C23 N4 0.4(6) . . . . ?
C20 C19 C23 C24 -179.1(4) . . . . ?
C20 C21 C22 N4 -0.9(7) . . . . ?
C22 N4 C23 C19 -0.1(6) . . . . ?
C22 N4 C23 C24 179.4(4) . . . . ?
C23 N4 C22 C21 0.3(6) . . . . ?
C23 C19 C20 C21 -0.9(6) . . . . ?
C24 N3 C13 C14 -1.0(5) . . . . ?
C24 C16 C17 C18 0.9(6) . . . . ?
C25 N5 C27 N7 1.0(5) . . . . ?
C25 N5 C27 C28 -176.5(4) . . . . ?
C26 N7 C27 N5 -1.3(5) . . . . ?
C26 N7 C27 C28 175.6(5) . . . . ?
C27 N5 C25 C26 -0.3(6) . . . . ?
C27 N7 C26 C25 1.1(6) . . . . ?
C28 N6 C29 C30 -0.2(4) . . . . ?
C28 N8 C30 C29 -0.5(5) . . . . ?
C29 N6 C28 N8 -0.2(4) . . . . ?
C29 N6 C28 C27 179.8(4) . . . . ?
C30 N8 C28 N6 0.4(5) . . . . ?
C30 N8 C28 C27 -179.5(5) . . . . ?
O7 S3 C33A F7 174.3(6) . . . . ?
O7 S3 C33A F8 54.7(7) . . . . ?
O7 S3 C33A F10 -57.2(7) . . . . ?
O7 S4 C33B F9 -121.9(18) . . . . ?
O7 S4 C33B F11 -23(3) . . . . ?
O7 S4 C33B F12 136(3) . . . . ?
O8 S3 C33A F7 -65.6(7) . . . . ?
O8 S3 C33A F8 174.8(6) . . . . ?
O8 S3 C33A F10 62.9(7) . . . . ?
O8 S4 C33B F9 119.0(19) . . . . ?
O8 S4 C33B F11 -142(2) . . . . ?
O8 S4 C33B F12 16(4) . . . . ?
O9 S3 C33A F7 54.0(7) . . . . ?
O9 S3 C33A F8 -65.6(7) . . . . ?
O9 S3 C33A F10 -177.5(6) . . . . ?
O10 S4 C33B F9 -20(3) . . . . ?
O10 S4 C33B F11 78(3) . . . . ?
O10 S4 C33B F12 -123(3) . . . . ?
O4 S2 C32B F4B -57.3(8) . . . . ?
O4 S2 C32B F5B 179.7(7) . . . . ?
O4 S2 C32B F6B 65.6(7) . . . . ?
O5 S2 C32B F4B 62.2(8) . . . . ?
O5 S2 C32B F5B -60.8(8) . . . . ?
O5 S2 C32B F6B -175.0(6) . . . . ?
O6 S2 C32B F4B -176.9(7) . . . . ?
O6 S2 C32B F5B 60.1(8) . . . . ?
O6 S2 C32B F6B -54.1(7) . . . . ?
O1 S1 C31 F1 -176.8(4) . . . . ?
O1 S1 C31 F2 62.8(5) . . . . ?
O1 S1 C31 F3 -55.6(5) . . . . ?
O2 S1 C31 F1 -59.2(5) . . . . ?
O2 S1 C31 F2 -179.6(5) . . . . ?
O2 S1 C31 F3 62.0(5) . . . . ?
O3 S1 C31 F1 60.8(5) . . . . ?
O3 S1 C31 F2 -59.6(6) . . . . ?
O3 S1 C31 F3 -178.0(5) . . . . ?

_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 1.723
_oxdiff_exptl_absorpt_empirical_full_min 0.493
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2355649'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2024-01-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 Cr N8, 2(C F3 O3 S), 0.5(H2 O)'
_chemical_formula_sum            'C32 H22 Cr F6 N8 O6.50 S2'
_chemical_formula_weight         852.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H22 Cr F6 N8 O6.5 S2'
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                   10.6371(4)
_cell_length_b                   13.6703(5)
_cell_length_c                   14.0130(6)
_cell_angle_alpha                79.588(3)
_cell_angle_beta                 68.575(4)
_cell_angle_gamma                68.511(3)
_cell_volume                     1762.42(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17475
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.9710
_cell_measurement_theta_min      3.3780
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    4.594
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -2 1 0.0228
2 2 -1 0.0228
2 -1 2 0.0114
-2 1 -2 0.0114
2 4 1 0.0374
0 -1 -1 0.0749
-2 -4 -1 0.0525

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
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
-2.0010 -2.0022 0.9972 0.0491 0.0160 0.3935
2.0010 2.0022 -0.9972 -0.0491 -0.0160 -0.3935
1.9993 -1.0023 1.9996 -0.2472 0.3086 -0.0359
-1.9993 1.0023 -1.9996 0.2472 -0.3086 0.0359
1.9998 4.0020 1.0022 -0.2545 -0.2567 -0.3014
0.0006 -0.9999 -0.9997 0.1027 0.1204 -0.0460
-1.9998 -4.0020 -1.0022 0.2545 0.2567 0.3014

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43826
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.272
_diffrn_reflns_theta_min         3.393
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  30.00   0.50    5.00    --    0.00  32.00 175.67   52
  2  ω      5.00  30.00   0.50    5.00    --    0.00  31.00 -70.16   50
  3  ω      7.00  37.00   0.50    5.00    --    4.00  30.00  65.37   60
  4  ω     13.00  39.00   0.50    5.00    --    8.00  29.00-153.62   52
  5  ω     -1.00  26.00   0.50    5.00    --   -8.00  36.00 -12.30   54
  6  ω      9.00  35.00   0.50    5.00    --    8.00  30.00 147.68   52
  7  ω     -1.00  27.00   0.50    5.00    --   -8.00  35.00 -96.16   56
  8  ω     10.00  37.00   0.50    5.00    --    8.00  30.00 104.53   54
  9  ω    -15.00  10.00   0.50    5.00    --  -24.00  49.00 -51.83   50
 10  ω     18.00  51.00   0.50    5.00    --   24.00  25.00 -50.35   66
 11  ω    -15.00  11.00   0.50    5.00    --  -24.00  49.00-143.15   52
 12  ω     20.00  47.00   0.50    5.00    --   28.00  26.00-121.75   54
 13  ω    -25.00   1.00   0.50    5.00    --  -36.00  62.00 125.45   52
 14  ω    -51.00 -26.00   0.50    5.00    --  -36.00 -25.00   4.28   50
 15  ω    -32.00   3.00   0.50    5.00    --  -40.00  60.00  50.90   70
 16  ω    -55.00 -29.00   0.50    5.00    --  -44.00 -24.00 -46.59   52
 17  ω    -55.00 -30.00   0.50    5.00    --  -44.00 -24.00-109.28   50
 18  ω    -56.00 -31.00   0.50    5.00    --  -44.00 -24.00 115.67   50
 19  ω    -55.00 -29.00   0.50    5.00    --  -44.00 -24.00  33.14   52
 20  ω    -61.00 -35.00   0.50    5.00    --  -52.00 -23.00-177.54   52
 21  ω    -62.00 -37.00   0.50    5.00    --  -52.00 -23.00-149.76   50
 22  ω    -61.00 -36.00   0.50    5.00    --  -52.00 -23.00-125.75   50
 23  ω    -55.00 -29.00   0.50    5.00    --  -57.24   0.00  90.00   52
 24  ω    -87.00 -21.00   0.50    5.00    --  -57.24   0.00  30.00  132
 25  ω    -96.00 -36.00   0.50    5.00    --  -57.24   0.00 -30.00  120
 26  ω    -97.00 -45.00   0.50    5.00    --  -57.24   0.00 -90.00  104
 27  ω    -82.00 -19.00   0.50    5.00    --  -57.24   0.00-180.00  126
 28  ω    -82.00 -56.00   0.50    5.00    --  -57.24   0.00  90.00   52
 29  ω     24.00  64.00   0.50    5.00    --   60.11 -94.00 120.00   80
 30  ω     23.00  65.00   0.50    5.00    --   60.11 -94.00-150.00   84
 31  ω     21.00  64.00   0.50    5.00    --   60.11 -94.00-180.00   86
 32  ω     26.00  66.00   0.50    5.00    --   60.11 -94.00   0.00   80
 33  ω     22.00  62.00   0.50    5.00    --   60.11 -94.00  60.00   80
 34  ω     22.00  70.00   0.50    5.00    --   60.11 -94.00 -90.00   96
 35  ω     21.00  68.00   0.50    5.00    --   60.11 -94.00 -30.00   94
 36  ω    -70.00 -44.00   0.50    5.00    --  -64.50 -22.00  94.74   52
 37  ω    -70.00 -45.00   0.50    5.00    --  -64.50 -22.00  -1.68   50
 38  ω    -71.00 -45.00   0.50    5.00    --  -64.50 -22.00-133.80   52
 39  ω    -71.00 -46.00   0.50    5.00    --  -64.50 -22.00  23.79   50
 40  ω     47.00  92.00   0.50    5.00    --   67.34  21.00 126.44   90
 41  ω     76.00 103.00   0.50    5.00    --   67.34  21.00-148.28   54
 42  ω     44.00  73.00   0.50    5.00    --   67.34  21.00-148.28   58
 43  ω     51.00  85.00   0.50    5.00    --   67.34  21.00  71.44   68
 44  ω     47.00  84.00   0.50    5.00    --   67.34  21.00 -46.62   74
 45  ω     78.00 104.00   0.50    5.00    --   74.58-125.00 120.00   52
 46  ω     78.00 103.00   0.50    5.00    --   74.58-125.00 -90.00   50
 47  ω     36.00  61.00   0.50    5.00    --   74.58-125.00 -90.00   50
 48  ω     35.00  65.00   0.50    5.00    --   74.58-125.00 120.00   60
 49  ω     53.00  91.00   0.50    5.00    --   76.00  21.00 -79.41   76
 50  ω     36.00 109.00   0.50    5.00    --   79.88-125.00-180.00  146
 51  ω     72.00 108.00   0.50    5.00    --   79.88-125.00-120.00   72
 52  ω     55.00 114.00   0.50    5.00    --   79.88   0.00  90.00  118
 53  ω     40.00  69.00   0.50    5.00    --   79.88-125.00-120.00   58
 54  ω     38.00  65.00   0.50    5.00    --   79.88-125.00  30.00   54
 55  ω     38.00 108.00   0.50    5.00    --   79.88-125.00 150.00  140
 56  ω     36.00  94.00   0.50    5.00    --   79.88-125.00  60.00  116
 57  ω     38.00  90.00   0.50    5.00    --   79.88-125.00-150.00  104
 58  ω     40.00  96.00   0.50    5.00    --   79.88-125.00 120.00  112
 59  ω     38.00  98.00   0.50    5.00    --   79.88-125.00 -30.00  120
 60  ω     36.00  76.00   0.50    5.00    --   79.88-125.00   0.00   80
 61  ω     42.00 112.00   0.50    5.00    --   79.88   0.00 -30.00  140
 62  ω     41.00 116.00   0.50    5.00    --   79.88   0.00-120.00  150
 63  ω     38.00 108.00   0.50    5.00    --   79.88-125.00  90.00  140
 64  ω     39.00 108.00   0.50    5.00    --   79.88-125.00 -60.00  138
 65  ω     54.00 116.00   0.50    5.00    --   79.88   0.00  30.00  124
 66  ω     43.00  92.00   0.50    5.00    --   79.88-125.00 -90.00   98
 67  ω     54.00 117.00   0.50    5.00    --   79.88   0.00 150.00  126
 68  ω    102.00 127.00   0.50    5.00    --   80.00  20.00-124.63   50
 69  ω     51.00  87.00   0.50    5.00    --   80.00  20.00-124.63   72
 70  ω     41.00  66.00   0.50    5.00    --   83.50-131.00  21.12   50
 71  ω     48.00 124.00   0.50    5.00    --   83.50  19.00 -83.10  152
 72  ω     50.00 109.00   0.50    5.00    --   83.50  17.00  -6.25  118
 73  ω     52.00 113.00   0.50    5.00    --   83.50  17.00 177.64  122
 74  ω     48.00 108.00   0.50    5.00    --   83.50  19.00  53.57  120
 75  ω     48.00 112.00   0.50    5.00    --   83.50  19.00 114.71  128
 76  ω     69.00 116.00   0.50    5.00    --   83.50-131.00  21.12   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0483470000
_diffrn_orient_matrix_UB_12      -0.0182893000
_diffrn_orient_matrix_UB_13      -0.0844537000
_diffrn_orient_matrix_UB_21      0.1032168000
_diffrn_orient_matrix_UB_22      -0.1141856000
_diffrn_orient_matrix_UB_23      -0.0061271000
_diffrn_orient_matrix_UB_31      -0.1188783000
_diffrn_orient_matrix_UB_32      -0.0365880000
_diffrn_orient_matrix_UB_33      0.0825738000
_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                5922
_reflns_number_total             7102
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (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 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.072
_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     545
_refine_ls_number_reflns         7102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0872P)²+1.2795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1574
_refine_special_details          
;
One CF3SO3 is disordered onto 2 sites and modeled in two parts with 
refined occupancies 0.73/0.27. 
A water molecule is found close to this disordered triflate and 
was refined with occupancy fixed to 0.5
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(C32B)=Sof(F6B)=Sof(S2B)=Sof(O6B)=1-FVAR(1)
 Sof(C32A)=Sof(F6A)=Sof(S2A)=Sof(O6A)=FVAR(1)
 Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5)
3.a Free rotating group:
 O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 N7(H7), C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C25(H25), C26(H26), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.24853(5) 0.24832(4) 0.24446(3) 0.03401(15) Uani 1 1 d . . . . .
N1 N 0.2742(3) 0.0933(2) 0.29490(18) 0.0356(5) Uani 1 1 d . . . . .
N2 N 0.4308(3) 0.1765(2) 0.12764(18) 0.0358(5) Uani 1 1 d . . . . .
N3 N 0.0833(3) 0.30666(19) 0.37502(18) 0.0357(5) Uani 1 1 d . . . . .
N4 N 0.3647(3) 0.25736(19) 0.33093(18) 0.0354(5) Uani 1 1 d . . . . .
N5 N 0.2269(3) 0.3942(2) 0.17663(18) 0.0355(5) Uani 1 1 d . . . . .
N6 N 0.1200(3) 0.25387(19) 0.16604(18) 0.0343(5) Uani 1 1 d . . . . .
N7 N 0.1232(3) 0.52212(19) 0.08061(19) 0.0369(5) Uani 1 1 d . . . . .
H7 H 0.071352 0.557002 0.041049 0.044 Uiso 1 1 calc R U . . .
N8 N 0.0104(3) 0.3437(2) 0.05166(19) 0.0377(6) Uani 1 1 d . . . . .
C1 C 0.5075(3) 0.2212(3) 0.0464(2) 0.0424(7) Uani 1 1 d . . . . .
H1 H 0.476062 0.295727 0.036521 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6320(3) 0.1627(3) -0.0243(2) 0.0441(7) Uani 1 1 d . . . . .
H2 H 0.684961 0.196914 -0.081237 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6780(3) 0.0547(3) -0.0113(2) 0.0432(7) Uani 1 1 d . . . . .
H3 H 0.763339 0.013965 -0.058962 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5986(3) 0.0049(2) 0.0726(2) 0.0381(7) Uani 1 1 d . . . . .
C5 C 0.6359(3) -0.1068(3) 0.0932(2) 0.0431(7) Uani 1 1 d . . . . .
H5 H 0.718923 -0.151814 0.047330 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5558(3) -0.1493(3) 0.1763(3) 0.0433(7) Uani 1 1 d . . . . .
H6 H 0.583235 -0.223686 0.187695 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4294(3) -0.0842(2) 0.2482(2) 0.0389(7) Uani 1 1 d . . . . .
C8 C 0.3433(4) -0.1231(3) 0.3376(2) 0.0454(8) Uani 1 1 d . . . . .
H8 H 0.363699 -0.196860 0.351947 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2297(4) -0.0543(3) 0.4039(2) 0.0449(7) Uani 1 1 d . . . . .
H9 H 0.173292 -0.080029 0.465950 0.054 Uiso 1 1 calc R U . . .
C10 C 0.1973(3) 0.0535(3) 0.3800(2) 0.0405(7) Uani 1 1 d . . . . .
H10 H 0.117325 0.100360 0.426241 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3911(3) 0.0244(2) 0.2297(2) 0.0345(6) Uani 1 1 d . . . . .
C12 C 0.4750(3) 0.0696(2) 0.1409(2) 0.0349(6) Uani 1 1 d . . . . .
C13 C -0.0562(3) 0.3310(3) 0.3942(2) 0.0415(7) Uani 1 1 d . . . . .
H13 H -0.088638 0.320126 0.343480 0.050 Uiso 1 1 calc R U . . .
C14 C -0.1560(3) 0.3719(3) 0.4861(3) 0.0449(8) Uani 1 1 d . . . . .
H14 H -0.255077 0.388265 0.497765 0.054 Uiso 1 1 calc R U . . .
C15 C -0.1111(3) 0.3886(3) 0.5598(2) 0.0435(7) Uani 1 1 d . . . . .
H15 H -0.178870 0.416756 0.622792 0.052 Uiso 1 1 calc R U . . .
C16 C 0.0353(3) 0.3639(2) 0.5419(2) 0.0377(6) Uani 1 1 d . . . . .
C17 C 0.0936(4) 0.3771(3) 0.6149(2) 0.0455(8) Uani 1 1 d . . . . .
H17 H 0.030686 0.404894 0.679262 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2359(4) 0.3506(3) 0.5936(2) 0.0453(8) Uani 1 1 d . . . . .
H18 H 0.271416 0.360300 0.643075 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3343(3) 0.3080(2) 0.4975(2) 0.0383(7) Uani 1 1 d . . . . .
C20 C 0.4831(3) 0.2767(3) 0.4711(2) 0.0443(7) Uani 1 1 d . . . . .
H20 H 0.524684 0.284006 0.517843 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5686(3) 0.2355(3) 0.3779(3) 0.0454(8) Uani 1 1 d . . . . .
H21 H 0.669717 0.212444 0.360171 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5060(3) 0.2278(2) 0.3096(2) 0.0414(7) Uani 1 1 d . . . . .
H22 H 0.566409 0.200219 0.244628 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2797(3) 0.2960(2) 0.4245(2) 0.0340(6) Uani 1 1 d . . . . .
C24 C 0.1290(3) 0.3236(2) 0.4482(2) 0.0342(6) Uani 1 1 d . . . . .
C25 C 0.2638(3) 0.4813(2) 0.1761(2) 0.0367(6) Uani 1 1 d . . . . .
H25 H 0.323100 0.485614 0.210978 0.044 Uiso 1 1 calc R U . . .
C26 C 0.2004(3) 0.5597(3) 0.1172(2) 0.0395(7) Uani 1 1 d . . . . .
H26 H 0.207816 0.628360 0.103486 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1430(3) 0.4230(2) 0.1171(2) 0.0342(6) Uani 1 1 d . . . . .
C28 C 0.0886(3) 0.3440(2) 0.1073(2) 0.0338(6) Uani 1 1 d . . . . .
C29 C -0.0116(3) 0.2479(2) 0.0783(2) 0.0403(7) Uani 1 1 d . . . . .
H29 H -0.065204 0.223693 0.052206 0.048 Uiso 1 1 calc R U . . .
C30 C 0.0548(3) 0.1928(2) 0.1478(2) 0.0372(6) Uani 1 1 d . . . . .
H30 H 0.055722 0.124533 0.177896 0.045 Uiso 1 1 calc R U . . .
C32A C 0.6303(7) 0.5198(5) 0.1694(5) 0.0526(14) Uani 0.731(3) 1 d . . P A 1
F6A F 0.5426(5) 0.5819(3) 0.1214(2) 0.0764(11) Uani 0.731(3) 1 d . . P A 1
S2A S 0.54793(11) 0.51862(9) 0.30765(8) 0.0355(4) Uani 0.731(3) 1 d . . P A 1
O6A O 0.6610(4) 0.4511(3) 0.3446(4) 0.0608(11) Uani 0.731(3) 1 d . . P A 1
C32B C 0.674(2) 0.4929(14) 0.2019(13) 0.051(4) Uani 0.269(3) 1 d . . P A 2
F6B F 0.7461(10) 0.4266(7) 0.2642(8) 0.070(3) Uani 0.269(3) 1 d . . P A 2
S2B S 0.5005(3) 0.5680(3) 0.2677(2) 0.0391(10) Uani 0.269(3) 1 d . . P A 2
O6B O 0.4495(10) 0.6288(7) 0.1840(9) 0.051(2) Uani 0.269(3) 1 d . . P A 2
F4 F 0.6763(3) 0.42403(19) 0.13611(18) 0.0719(7) Uani 1 1 d . . . . .
F5 F 0.7484(3) 0.5509(2) 0.14145(19) 0.0755(7) Uani 1 1 d . . . . .
O4 O 0.4328(2) 0.48245(18) 0.32353(16) 0.0420(5) Uani 1 1 d . . . . .
O5 O 0.5079(3) 0.62817(18) 0.32860(19) 0.0536(6) Uani 1 1 d . . . . .
S1 S 0.04134(9) 0.04985(7) 0.68750(6) 0.0445(2) Uani 1 1 d . . . . .
O1 O 0.0319(3) 0.1338(2) 0.61047(19) 0.0598(7) Uani 1 1 d . . . . .
O2 O 0.1024(3) -0.05460(19) 0.65045(18) 0.0525(6) Uani 1 1 d . . . . .
O3 O -0.0836(3) 0.0637(2) 0.77600(19) 0.0604(7) Uani 1 1 d . . . . .
C31 C 0.1717(5) 0.0583(4) 0.7371(4) 0.0776(14) Uani 1 1 d . . . . .
F1 F 0.2961(3) 0.0501(3) 0.6655(4) 0.1272(13) Uani 1 1 d . . . . .
F2 F 0.1277(4) 0.1504(2) 0.7803(3) 0.1032(10) Uani 1 1 d . . . . .
F3 F 0.1972(4) -0.0190(2) 0.8073(3) 0.1101(12) Uani 1 1 d . . . . .
O8 O 0.2518(6) 0.7138(4) 0.2330(4) 0.0629(14) Uani 0.5 1 d G . P . .
H8A H 0.293284 0.720165 0.273686 0.094 Uiso 0.5 1 d G U P . .
H8B H 0.171285 0.765635 0.246855 0.094 Uiso 0.5 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 2.059(3) . ?
Cr1 N2 2.067(2) . ?
Cr1 N3 2.055(2) . ?
Cr1 N4 2.067(2) . ?
Cr1 N5 2.018(3) . ?
Cr1 N6 2.018(2) . ?
N1 C10 1.329(4) . ?
N1 C11 1.375(4) . ?
N2 C1 1.330(4) . ?
N2 C12 1.362(4) . ?
N3 C13 1.328(4) . ?
N3 C24 1.369(4) . ?
N4 C22 1.335(4) . ?
N4 C23 1.361(4) . ?
N5 C25 1.381(4) . ?
N5 C27 1.348(3) . ?
N6 C28 1.357(4) . ?
N6 C30 1.369(4) . ?
N7 H7 0.8800 . ?
N7 C26 1.383(4) . ?
N7 C27 1.327(4) . ?
N8 C28 1.333(4) . ?
N8 C29 1.377(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(5) . ?
C4 C5 1.433(5) . ?
C4 C12 1.400(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.346(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.440(4) . ?
C7 C8 1.403(5) . ?
C7 C11 1.390(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.429(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(4) . ?
C16 C17 1.441(4) . ?
C16 C24 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.348(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.434(4) . ?
C19 C20 1.399(4) . ?
C19 C23 1.406(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.426(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.357(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.445(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.364(4) . ?
C30 H30 0.9500 . ?
C32A F6A 1.309(8) . ?
C32A S2A 1.811(6) . ?
C32A F4 1.325(6) . ?
C32A F5 1.372(7) . ?
S2A O6A 1.426(3) . ?
S2A O4 1.414(2) . ?
S2A O5 1.453(2) . ?
C32B F6B 1.367(19) . ?
C32B S2B 1.736(19) . ?
C32B F4 1.418(16) . ?
C32B F5 1.306(19) . ?
S2B O6B 1.464(9) . ?
S2B O4 1.540(4) . ?
S2B O5 1.327(4) . ?
S1 O1 1.428(3) . ?
S1 O2 1.440(2) . ?
S1 O3 1.427(3) . ?
S1 C31 1.809(4) . ?
C31 F1 1.316(6) . ?
C31 F2 1.344(5) . ?
C31 F3 1.329(6) . ?
O8 H8A 0.8700 . ?
O8 H8B 0.8700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N2 80.70(10) . . ?
N1 Cr1 N4 90.31(10) . . ?
N3 Cr1 N1 94.11(10) . . ?
N3 Cr1 N2 171.55(9) . . ?
N3 Cr1 N4 80.67(9) . . ?
N4 Cr1 N2 92.64(9) . . ?
N5 Cr1 N1 172.33(9) . . ?
N5 Cr1 N2 94.19(10) . . ?
N5 Cr1 N3 91.61(10) . . ?
N5 Cr1 N4 95.66(10) . . ?
N5 Cr1 N6 80.64(10) . . ?
N6 Cr1 N1 93.79(10) . . ?
N6 Cr1 N2 92.34(9) . . ?
N6 Cr1 N3 94.66(9) . . ?
N6 Cr1 N4 174.01(9) . . ?
C10 N1 Cr1 129.3(2) . . ?
C10 N1 C11 118.0(3) . . ?
C11 N1 Cr1 112.6(2) . . ?
C1 N2 Cr1 128.6(2) . . ?
C1 N2 C12 118.7(3) . . ?
C12 N2 Cr1 112.69(19) . . ?
C13 N3 Cr1 128.6(2) . . ?
C13 N3 C24 118.6(2) . . ?
C24 N3 Cr1 112.81(19) . . ?
C22 N4 Cr1 129.8(2) . . ?
C22 N4 C23 117.8(2) . . ?
C23 N4 Cr1 112.40(18) . . ?
C25 N5 Cr1 139.98(19) . . ?
C27 N5 Cr1 114.1(2) . . ?
C27 N5 C25 105.8(2) . . ?
C28 N6 Cr1 114.08(19) . . ?
C28 N6 C30 105.3(2) . . ?
C30 N6 Cr1 140.5(2) . . ?
C26 N7 H7 126.9 . . ?
C27 N7 H7 126.9 . . ?
C27 N7 C26 106.3(2) . . ?
C28 N8 C29 104.1(2) . . ?
N2 C1 H1 118.9 . . ?
N2 C1 C2 122.3(3) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 124.6(3) . . ?
C12 C4 C3 117.2(3) . . ?
C12 C4 C5 118.2(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 124.2(3) . . ?
C11 C7 C6 118.3(3) . . ?
C11 C7 C8 117.4(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
N1 C10 C9 122.4(3) . . ?
N1 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N1 C11 C7 122.7(3) . . ?
N1 C11 C12 116.8(3) . . ?
C7 C11 C12 120.5(3) . . ?
N2 C12 C4 122.5(3) . . ?
N2 C12 C11 117.2(2) . . ?
C4 C12 C11 120.3(3) . . ?
N3 C13 H13 119.0 . . ?
N3 C13 C14 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 124.0(3) . . ?
C24 C16 C15 117.5(3) . . ?
C24 C16 C17 118.5(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 124.2(3) . . ?
C20 C19 C23 117.2(3) . . ?
C23 C19 C18 118.7(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(3) . . ?
C22 C21 H21 120.4 . . ?
N4 C22 C21 123.0(3) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N4 C23 C19 122.9(3) . . ?
N4 C23 C24 117.4(2) . . ?
C19 C23 C24 119.8(3) . . ?
N3 C24 C16 122.5(3) . . ?
N3 C24 C23 116.7(2) . . ?
C16 C24 C23 120.8(3) . . ?
N5 C25 H25 126.0 . . ?
C26 C25 N5 108.1(3) . . ?
C26 C25 H25 126.0 . . ?
N7 C26 H26 126.0 . . ?
C25 C26 N7 108.1(3) . . ?
C25 C26 H26 126.0 . . ?
N5 C27 C28 115.9(3) . . ?
N7 C27 N5 111.8(3) . . ?
N7 C27 C28 132.3(3) . . ?
N6 C28 C27 115.1(2) . . ?
N8 C28 N6 113.2(3) . . ?
N8 C28 C27 131.7(3) . . ?
N8 C29 H29 125.0 . . ?
C30 C29 N8 110.0(3) . . ?
C30 C29 H29 125.0 . . ?
N6 C30 H30 126.3 . . ?
C29 C30 N6 107.4(3) . . ?
C29 C30 H30 126.3 . . ?
F6A C32A S2A 112.6(5) . . ?
F6A C32A F4 107.8(5) . . ?
F6A C32A F5 109.2(5) . . ?
F4 C32A S2A 110.9(4) . . ?
F4 C32A F5 106.3(5) . . ?
F5 C32A S2A 109.9(4) . . ?
O6A S2A C32A 103.8(3) . . ?
O6A S2A O5 112.7(2) . . ?
O4 S2A C32A 102.8(2) . . ?
O4 S2A O6A 117.2(2) . . ?
O4 S2A O5 115.40(15) . . ?
O5 S2A C32A 102.4(2) . . ?
F6B C32B S2B 113.9(12) . . ?
F6B C32B F4 103.5(12) . . ?
F4 C32B S2B 112.0(11) . . ?
F5 C32B F6B 109.8(14) . . ?
F5 C32B S2B 112.1(11) . . ?
F5 C32B F4 104.8(12) . . ?
O6B S2B C32B 102.1(8) . . ?
O6B S2B O4 115.4(4) . . ?
O4 S2B C32B 101.8(6) . . ?
O5 S2B C32B 107.9(6) . . ?
O5 S2B O6B 112.7(4) . . ?
O5 S2B O4 115.1(3) . . ?
O1 S1 O2 115.48(15) . . ?
O1 S1 C31 104.1(2) . . ?
O2 S1 C31 103.57(19) . . ?
O3 S1 O1 114.77(17) . . ?
O3 S1 O2 113.80(16) . . ?
O3 S1 C31 103.0(2) . . ?
F1 C31 S1 112.6(4) . . ?
F1 C31 F2 106.9(4) . . ?
F1 C31 F3 106.1(4) . . ?
F2 C31 S1 111.6(3) . . ?
F3 C31 S1 111.1(4) . . ?
F3 C31 F2 108.1(4) . . ?
H8A O8 H8B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7 H7 N8 0.88 1.90 2.758(3) 164.5 2_565 yes

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 C10 C9 -179.3(2) . . . . ?
Cr1 N1 C11 C7 180.0(2) . . . . ?
Cr1 N1 C11 C12 0.9(3) . . . . ?
Cr1 N2 C1 C2 177.3(2) . . . . ?
Cr1 N2 C12 C4 -178.1(2) . . . . ?
Cr1 N2 C12 C11 0.6(3) . . . . ?
Cr1 N3 C13 C14 -178.7(2) . . . . ?
Cr1 N3 C24 C16 179.2(2) . . . . ?
Cr1 N3 C24 C23 -1.8(3) . . . . ?
Cr1 N4 C22 C21 -177.5(2) . . . . ?
Cr1 N4 C23 C19 179.0(2) . . . . ?
Cr1 N4 C23 C24 -0.1(3) . . . . ?
Cr1 N5 C25 C26 -173.9(2) . . . . ?
Cr1 N5 C27 N7 175.16(19) . . . . ?
Cr1 N5 C27 C28 -3.0(3) . . . . ?
Cr1 N6 C28 N8 176.40(19) . . . . ?
Cr1 N6 C28 C27 -4.6(3) . . . . ?
Cr1 N6 C30 C29 -175.9(2) . . . . ?
N1 C11 C12 N2 -1.1(4) . . . . ?
N1 C11 C12 C4 177.7(2) . . . . ?
N2 C1 C2 C3 0.6(5) . . . . ?
N3 C13 C14 C15 0.3(5) . . . . ?
N4 C23 C24 N3 1.2(4) . . . . ?
N4 C23 C24 C16 -179.7(3) . . . . ?
N5 C25 C26 N7 0.1(3) . . . . ?
N5 C27 C28 N6 5.0(4) . . . . ?
N5 C27 C28 N8 -176.2(3) . . . . ?
N7 C27 C28 N6 -172.6(3) . . . . ?
N7 C27 C28 N8 6.2(6) . . . . ?
N8 C29 C30 N6 0.1(3) . . . . ?
C1 N2 C12 C4 0.4(4) . . . . ?
C1 N2 C12 C11 179.2(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 179.6(3) . . . . ?
C2 C3 C4 C12 -1.0(4) . . . . ?
C3 C4 C5 C6 178.9(3) . . . . ?
C3 C4 C12 N2 0.6(4) . . . . ?
C3 C4 C12 C11 -178.2(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C5 C4 C12 N2 -179.9(3) . . . . ?
C5 C4 C12 C11 1.3(4) . . . . ?
C5 C6 C7 C8 -178.3(3) . . . . ?
C5 C6 C7 C11 0.3(4) . . . . ?
C6 C7 C8 C9 176.4(3) . . . . ?
C6 C7 C11 N1 -178.5(2) . . . . ?
C6 C7 C11 C12 0.5(4) . . . . ?
C7 C8 C9 C10 2.6(5) . . . . ?
C7 C11 C12 N2 179.9(2) . . . . ?
C7 C11 C12 C4 -1.3(4) . . . . ?
C8 C7 C11 N1 0.2(4) . . . . ?
C8 C7 C11 C12 179.2(3) . . . . ?
C8 C9 C10 N1 -0.9(5) . . . . ?
C10 N1 C11 C7 1.5(4) . . . . ?
C10 N1 C11 C12 -177.6(2) . . . . ?
C11 N1 C10 C9 -1.1(4) . . . . ?
C11 C7 C8 C9 -2.2(4) . . . . ?
C12 N2 C1 C2 -1.0(4) . . . . ?
C12 C4 C5 C6 -0.6(4) . . . . ?
C13 N3 C24 C16 0.8(4) . . . . ?
C13 N3 C24 C23 179.8(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C15 C16 C17 -179.1(3) . . . . ?
C14 C15 C16 C24 0.3(5) . . . . ?
C15 C16 C17 C18 179.1(3) . . . . ?
C15 C16 C24 N3 -0.7(5) . . . . ?
C15 C16 C24 C23 -179.6(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C16 C24 N3 178.8(3) . . . . ?
C17 C16 C24 C23 -0.2(4) . . . . ?
C17 C18 C19 C20 -178.6(3) . . . . ?
C17 C18 C19 C23 1.2(5) . . . . ?
C18 C19 C20 C21 179.1(3) . . . . ?
C18 C19 C23 N4 179.3(3) . . . . ?
C18 C19 C23 C24 -1.6(4) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C19 C23 C24 N3 -177.9(3) . . . . ?
C19 C23 C24 C16 1.2(4) . . . . ?
C20 C19 C23 N4 -0.9(5) . . . . ?
C20 C19 C23 C24 178.1(3) . . . . ?
C20 C21 C22 N4 -1.1(5) . . . . ?
C22 N4 C23 C19 1.5(4) . . . . ?
C22 N4 C23 C24 -177.6(3) . . . . ?
C23 N4 C22 C21 -0.4(5) . . . . ?
C23 C19 C20 C21 -0.6(5) . . . . ?
C24 N3 C13 C14 -0.6(5) . . . . ?
C24 C16 C17 C18 -0.3(5) . . . . ?
C25 N5 C27 N7 -0.9(3) . . . . ?
C25 N5 C27 C28 -179.0(2) . . . . ?
C26 N7 C27 N5 0.9(3) . . . . ?
C26 N7 C27 C28 178.7(3) . . . . ?
C27 N5 C25 C26 0.4(3) . . . . ?
C27 N7 C26 C25 -0.6(3) . . . . ?
C28 N6 C30 C29 0.6(3) . . . . ?
C28 N8 C29 C30 -0.8(3) . . . . ?
C29 N8 C28 N6 1.2(3) . . . . ?
C29 N8 C28 C27 -177.7(3) . . . . ?
C30 N6 C28 N8 -1.1(3) . . . . ?
C30 N6 C28 C27 177.9(2) . . . . ?
F6A C32A S2A O6A -177.6(4) . . . . ?
F6A C32A S2A O4 59.8(5) . . . . ?
F6A C32A S2A O5 -60.2(5) . . . . ?
F6B C32B S2B O6B -179.4(11) . . . . ?
F6B C32B S2B O4 -59.9(12) . . . . ?
F6B C32B S2B O5 61.7(13) . . . . ?
F4 C32A S2A O6A 61.5(5) . . . . ?
F4 C32A S2A O4 -61.0(5) . . . . ?
F4 C32A S2A O5 179.0(4) . . . . ?
F4 C32B S2B O6B -62.3(12) . . . . ?
F4 C32B S2B O4 57.2(11) . . . . ?
F4 C32B S2B O5 178.8(9) . . . . ?
F5 C32A S2A O6A -55.7(5) . . . . ?
F5 C32A S2A O4 -178.3(4) . . . . ?
F5 C32A S2A O5 61.7(5) . . . . ?
F5 C32B S2B O6B 55.1(11) . . . . ?
F5 C32B S2B O4 174.7(9) . . . . ?
F5 C32B S2B O5 -63.8(11) . . . . ?
O1 S1 C31 F1 -58.2(4) . . . . ?
O1 S1 C31 F2 62.1(4) . . . . ?
O1 S1 C31 F3 -177.1(3) . . . . ?
O2 S1 C31 F1 62.9(4) . . . . ?
O2 S1 C31 F2 -176.8(4) . . . . ?
O2 S1 C31 F3 -56.0(4) . . . . ?
O3 S1 C31 F1 -178.3(3) . . . . ?
O3 S1 C31 F2 -58.0(4) . . . . ?
O3 S1 C31 F3 62.8(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 2.108
_oxdiff_exptl_absorpt_empirical_full_min 0.207
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2355650'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2024-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 Cr N8, C F3 O3 S, 1.5(C H4 O)'
_chemical_formula_sum            'C32.50 H26 Cr F3 N8 O4.50 S'
_chemical_formula_weight         741.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32.5 H26 Cr F3 N8 O4.5 S'
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                   11.7735(4)
_cell_length_b                   11.8329(4)
_cell_length_c                   12.6821(4)
_cell_angle_alpha                107.378(3)
_cell_angle_beta                 98.544(3)
_cell_angle_gamma                96.353(3)
_cell_volume                     1644.79(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8352
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.6220
_cell_measurement_theta_min      3.8270
_shelx_estimated_absorpt_T_max   0.663
_shelx_estimated_absorpt_T_min   0.395
_exptl_absorpt_coefficient_mu    4.068
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0551
1 0 0 0.0551
0 -1 1 0.0697
0 1 -1 0.0887
1 0 2 0.0747
-1 0 -2 0.0747
-1 1 1 0.1244
1 -1 -1 0.1244
-1 0 2 0.0924
1 0 -2 0.0924

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
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
-1.0000 0.0004 -0.0005 0.0642 0.0872 0.0791
1.0000 -0.0004 0.0005 -0.0642 -0.0872 -0.0791
-0.0001 -0.9993 1.0012 0.1066 -0.1101 0.0311
0.0001 0.9993 -1.0012 -0.1066 0.1101 -0.0311
1.0011 0.0013 1.9994 0.1244 -0.1525 -0.2448
-1.0011 -0.0013 -1.9994 -0.1244 0.1525 0.2448
-0.9987 1.0015 0.9972 0.1461 0.1321 -0.1176
0.9987 -1.0015 -0.9972 -0.1461 -0.1321 0.1176
-0.9988 0.0022 1.9984 0.2528 0.0220 -0.0865
0.9988 -0.0022 -1.9984 -0.2528 -0.0220 0.0865

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12239
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.623
_diffrn_reflns_theta_min         3.721
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -53.00   1.00    1.00    --  -41.71 125.00 120.00   26
  2  ω    -64.00  26.00   1.00    1.00    --  -41.71  57.00  60.00   90
  3  ω    -62.00  30.00   1.00    1.00    --  -41.71  38.00-150.00   92
  4  ω   -113.00 -19.00   1.00    1.00    --  -41.71 -57.00 -90.00   94
  5  ω     28.00 126.00   1.00    4.00    --  100.00 -45.00 150.00   98
  6  ω     37.00  79.00   1.00    4.00    --  100.00-125.00-150.00   42
  7  ω     38.00  98.00   1.00    4.00    --  100.00 -77.00  30.00   60
  8  ω     75.00 107.00   1.00    4.00    --  100.00 -94.00 -30.00   32
  9  ω     59.00 129.00   1.00    4.00    --  100.00 -61.00-120.00   70
 10  ω     28.00  71.00   1.00    4.00    --  100.00 -45.00  60.00   43
 11  ω    110.00 162.00   1.00    4.00    --  100.00  77.00-180.00   52
 12  ω     49.00  75.00   1.00    4.00    --  100.00 -30.00 -60.00   26
 13  ω    100.00 127.00   1.00    4.00    --  100.00 -30.00 -60.00   27
 14  ω     23.00 106.00   1.00    4.00    --  100.00 -94.00 150.00   83
 15  ω     84.00 111.00   1.00    4.00    --  100.00-125.00  90.00   27
 16  ω     61.00 107.00   1.00    4.00    --  100.00 -94.00-120.00   46
 17  ω     75.00 126.00   1.00    4.00    --  100.00  45.00 -30.00   51
 18  ω     65.00 107.00   1.00    4.00    --  100.00 -94.00 120.00   42
 19  ω     16.00 167.00   1.00    4.00    --  100.00   0.00-180.00  151
;
_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      -0.0642480000
_diffrn_orient_matrix_UB_12      -0.0121537000
_diffrn_orient_matrix_UB_13      0.0943806000
_diffrn_orient_matrix_UB_21      -0.0871983000
_diffrn_orient_matrix_UB_22      0.0774212000
_diffrn_orient_matrix_UB_23      -0.0326658000
_diffrn_orient_matrix_UB_31      -0.0791360000
_diffrn_orient_matrix_UB_32      -0.1139512000
_diffrn_orient_matrix_UB_33      -0.0827250000
_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                5675
_reflns_number_total             6162
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (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 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1208P)²+1.2810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1757
_refine_special_details          
;
One MeOH is fully ordered and makes H-bond with the CF3SO3 ion.
Another MeOH is disordered and refined with fixed 0.5 occupancy and with 
isotropic ADPs.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O4S(0.5) H4S(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) H3SC(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C17(H17), C22(H22), C9(H9), C20(H20), C15(H15), C3(H3),
 C5(H5), C30(H30), C29(H29), C8(H8), C1(H1), C21(H21), C25(H25), C14(H14),
 C18(H18), C26(H26), C10(H10), C13(H13)
3.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C3S(H3SA,H3SB,H3SC)
3.c Idealised tetrahedral OH refined as rotating group:
 O2S(H2S), O4S(H4S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.27914(4) 0.29816(4) 0.66956(3) 0.01938(16) Uani 1 1 d . . . . .
N4 N 0.3605(2) 0.4583(2) 0.7899(2) 0.0246(5) Uani 1 1 d . . . . .
N6 N 0.1082(3) 0.1837(3) 0.8848(2) 0.0375(7) Uani 1 1 d . . . . .
N7 N 0.1227(2) 0.3448(2) 0.6805(2) 0.0265(5) Uani 1 1 d . . . . .
N2 N 0.2958(2) 0.3646(2) 0.5382(2) 0.0233(5) Uani 1 1 d . . . . .
N3 N 0.4508(2) 0.2668(2) 0.68849(19) 0.0212(5) Uani 1 1 d . . . . .
N8 N -0.0284(3) 0.3483(3) 0.7707(3) 0.0447(7) Uani 1 1 d . . . . .
N5 N 0.2393(2) 0.2201(2) 0.7821(2) 0.0240(5) Uani 1 1 d . . . . .
N1 N 0.2116(2) 0.1449(2) 0.5353(2) 0.0229(5) Uani 1 1 d . . . . .
C6 C 0.1864(3) 0.2174(4) 0.2315(3) 0.0403(8) Uani 1 1 d . . . . .
H6 H 0.181001 0.235005 0.162719 0.048 Uiso 1 1 calc R U . . .
C28 C 0.0729(3) 0.3131(3) 0.7600(3) 0.0284(6) Uani 1 1 d . . . . .
C2 C 0.1238(3) -0.0600(3) 0.4374(3) 0.0335(7) Uani 1 1 d . . . . .
H2 H 0.098482 -0.137754 0.440501 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7148(3) 0.4575(3) 0.8864(3) 0.0328(7) Uani 1 1 d . . . . .
H17 H 0.794810 0.455240 0.909249 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3136(3) 0.5539(3) 0.8351(3) 0.0315(7) Uani 1 1 d . . . . .
H22 H 0.232644 0.552009 0.812248 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6436(3) 0.3568(3) 0.8000(2) 0.0269(6) Uani 1 1 d . . . . .
C23 C 0.4768(3) 0.4619(3) 0.8235(2) 0.0233(6) Uani 1 1 d . . . . .
C9 C 0.3440(3) 0.5063(3) 0.4449(3) 0.0344(7) Uani 1 1 d . . . . .
H9 H 0.378825 0.584538 0.449962 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4963(3) 0.6618(3) 0.9506(3) 0.0373(8) Uani 1 1 d . . . . .
H20 H 0.541547 0.731941 1.005391 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2460(2) 0.2828(3) 0.4358(2) 0.0240(6) Uani 1 1 d . . . . .
C15 C 0.6870(3) 0.2546(3) 0.7405(3) 0.0319(7) Uani 1 1 d . . . . .
H15 H 0.767075 0.249110 0.757729 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1113(3) -0.0388(3) 0.3359(3) 0.0330(7) Uani 1 1 d . . . . .
H3 H 0.077021 -0.102024 0.268470 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1417(3) 0.1066(4) 0.2302(3) 0.0404(8) Uani 1 1 d . . . . .
H5 H 0.104867 0.047811 0.160664 0.049 Uiso 1 1 calc R U . . .
C30 C 0.0467(3) 0.4068(3) 0.6377(3) 0.0392(8) Uani 1 1 d . . . . .
H30 H 0.055972 0.442549 0.580953 0.047 Uiso 1 1 calc R U . . .
C29 C -0.0443(3) 0.4075(4) 0.6919(4) 0.0535(11) Uani 1 1 d . . . . .
H29 H -0.110399 0.443897 0.677593 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2937(3) 0.4238(3) 0.3417(3) 0.0358(7) Uani 1 1 d . . . . .
H8 H 0.294187 0.445064 0.275151 0.043 Uiso 1 1 calc R U . . .
C1 C 0.1746(3) 0.0345(3) 0.5367(3) 0.0274(6) Uani 1 1 d . . . . .
H1 H 0.182693 0.019363 0.606729 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5488(3) 0.5619(3) 0.9051(2) 0.0298(7) Uani 1 1 d . . . . .
C24 C 0.5254(2) 0.3592(3) 0.7700(2) 0.0220(6) Uani 1 1 d . . . . .
C21 C 0.3800(4) 0.6577(3) 0.9158(3) 0.0382(8) Uani 1 1 d . . . . .
H21 H 0.344080 0.725090 0.946171 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2778(3) 0.1414(3) 0.8346(3) 0.0320(7) Uani 1 1 d . . . . .
H25 H 0.347110 0.107690 0.828479 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6122(3) 0.1637(3) 0.6576(3) 0.0326(7) Uani 1 1 d . . . . .
H14 H 0.640625 0.095225 0.616123 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6699(3) 0.5559(3) 0.9358(3) 0.0354(8) Uani 1 1 d . . . . .
H18 H 0.719259 0.622189 0.991929 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1364(3) 0.2415(3) 0.8147(2) 0.0268(6) Uani 1 1 d . . . . .
C26 C 0.1978(4) 0.1207(3) 0.8971(3) 0.0406(8) Uani 1 1 d . . . . .
H26 H 0.203330 0.070006 0.942653 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2415(3) 0.3084(3) 0.3344(3) 0.0311(7) Uani 1 1 d . . . . .
C12 C 0.2002(2) 0.1654(3) 0.4345(2) 0.0235(6) Uani 1 1 d . . . . .
C4 C 0.1491(3) 0.0765(3) 0.3320(3) 0.0298(6) Uani 1 1 d . . . . .
C10 C 0.3435(3) 0.4738(3) 0.5422(3) 0.0286(6) Uani 1 1 d . . . . .
H10 H 0.378186 0.531192 0.613194 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4937(3) 0.1718(3) 0.6341(3) 0.0275(6) Uani 1 1 d . . . . .
H13 H 0.442582 0.107293 0.577473 0.033 Uiso 1 1 calc R U . . .
S1 S 0.52602(7) 0.14189(7) 0.32353(7) 0.0350(2) Uani 1 1 d . . . . .
F2 F 0.5700(2) 0.0768(2) 0.11926(19) 0.0485(5) Uani 1 1 d . . . . .
F1 F 0.3962(2) 0.1112(3) 0.1264(2) 0.0609(7) Uani 1 1 d . . . . .
F3 F 0.4454(2) -0.0512(2) 0.14877(18) 0.0495(6) Uani 1 1 d . . . . .
O2 O 0.6226(2) 0.0851(3) 0.3539(2) 0.0543(8) Uani 1 1 d . . . . .
O3 O 0.4252(2) 0.1151(3) 0.3683(2) 0.0429(6) Uani 1 1 d . . . . .
O1 O 0.5565(4) 0.2648(3) 0.3304(3) 0.0752(11) Uani 1 1 d . . . . .
C1T C 0.4811(3) 0.0664(3) 0.1720(3) 0.0353(7) Uani 1 1 d . . . . .
O2S O 0.8087(4) 0.3191(5) 0.3367(7) 0.118(2) Uani 1 1 d . . . . .
H2S H 0.752291 0.293131 0.361265 0.177 Uiso 1 1 calc R U . . .
C1S C 0.8884(5) 0.2458(6) 0.3328(6) 0.0804(16) Uani 1 1 d . . . . .
H1SA H 0.870709 0.182165 0.259682 0.121 Uiso 1 1 calc R U . . .
H1SB H 0.886637 0.209896 0.392970 0.121 Uiso 1 1 calc R U . . .
H1SC H 0.965882 0.291857 0.342784 0.121 Uiso 1 1 calc R U . . .
O4S O -0.0558(7) 0.1343(8) 1.0042(7) 0.076(2) Uiso 0.5 1 d . . P A 1
H4S H -0.039929 0.100805 0.940988 0.114 Uiso 0.5 1 calc R U P A 1
C3S C -0.0995(13) 0.2339(14) 1.0027(13) 0.097(4) Uiso 0.5 1 d . . P A 1
H3SA H -0.124772 0.230890 0.924585 0.146 Uiso 0.5 1 calc R U P A 1
H3SB H -0.039373 0.304520 1.041541 0.146 Uiso 0.5 1 calc R U P A 1
H3SC H -0.166102 0.239235 1.040942 0.146 Uiso 0.5 1 calc R U 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 N4 2.067(3) . ?
Cr1 N7 1.993(3) . ?
Cr1 N2 2.069(2) . ?
Cr1 N3 2.086(2) . ?
Cr1 N5 2.000(2) . ?
Cr1 N1 2.063(2) . ?
N4 C22 1.327(4) . ?
N4 C23 1.364(4) . ?
N6 C27 1.329(4) . ?
N6 C26 1.374(5) . ?
N7 C28 1.361(4) . ?
N7 C30 1.369(4) . ?
N2 C11 1.365(4) . ?
N2 C10 1.334(4) . ?
N3 C24 1.370(4) . ?
N3 C13 1.327(4) . ?
N8 C28 1.319(4) . ?
N8 C29 1.385(6) . ?
N5 C25 1.375(4) . ?
N5 C27 1.363(4) . ?
N1 C1 1.337(4) . ?
N1 C12 1.361(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.352(6) . ?
C6 C7 1.428(5) . ?
C28 C27 1.448(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(5) . ?
C2 C1 1.407(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.432(4) . ?
C17 C18 1.351(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.401(5) . ?
C16 C15 1.413(5) . ?
C16 C24 1.393(4) . ?
C23 C19 1.406(4) . ?
C23 C24 1.429(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.377(5) . ?
C9 C10 1.398(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.404(5) . ?
C20 C21 1.367(6) . ?
C11 C7 1.402(4) . ?
C11 C12 1.429(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.370(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.432(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.356(6) . ?
C29 H29 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.404(5) . ?
C1 H1 0.9500 . ?
C19 C18 1.436(5) . ?
C21 H21 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.364(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.403(4) . ?
C18 H18 0.9500 . ?
C26 H26 0.9500 . ?
C12 C4 1.403(4) . ?
C10 H10 0.9500 . ?
C13 H13 0.9500 . ?
S1 O2 1.444(3) . ?
S1 O3 1.434(3) . ?
S1 O1 1.432(3) . ?
S1 C1T 1.827(4) . ?
F2 C1T 1.337(4) . ?
F1 C1T 1.320(4) . ?
F3 C1T 1.338(4) . ?
O2S H2S 0.8400 . ?
O2S C1S 1.343(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O4S H4S 0.8400 . ?
O4S C3S 1.342(16) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cr1 N2 92.83(10) . . ?
N4 Cr1 N3 79.90(10) . . ?
N7 Cr1 N4 91.56(10) . . ?
N7 Cr1 N2 93.18(10) . . ?
N7 Cr1 N3 169.81(10) . . ?
N7 Cr1 N5 81.42(10) . . ?
N7 Cr1 N1 92.61(10) . . ?
N2 Cr1 N3 92.79(9) . . ?
N5 Cr1 N4 94.30(10) . . ?
N5 Cr1 N2 171.16(10) . . ?
N5 Cr1 N3 93.59(9) . . ?
N5 Cr1 N1 92.83(10) . . ?
N1 Cr1 N4 172.20(9) . . ?
N1 Cr1 N2 80.37(10) . . ?
N1 Cr1 N3 96.52(9) . . ?
C22 N4 Cr1 128.0(2) . . ?
C22 N4 C23 118.6(3) . . ?
C23 N4 Cr1 113.41(19) . . ?
C27 N6 C26 104.2(3) . . ?
C28 N7 Cr1 114.1(2) . . ?
C28 N7 C30 105.0(3) . . ?
C30 N7 Cr1 140.7(2) . . ?
C11 N2 Cr1 112.38(19) . . ?
C10 N2 Cr1 128.9(2) . . ?
C10 N2 C11 118.7(3) . . ?
C24 N3 Cr1 112.70(19) . . ?
C13 N3 Cr1 128.9(2) . . ?
C13 N3 C24 118.4(2) . . ?
C28 N8 C29 102.7(3) . . ?
C25 N5 Cr1 140.7(2) . . ?
C27 N5 Cr1 113.9(2) . . ?
C27 N5 C25 105.2(3) . . ?
C1 N1 Cr1 128.6(2) . . ?
C1 N1 C12 118.6(3) . . ?
C12 N1 Cr1 112.71(19) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
N7 C28 C27 115.1(3) . . ?
N8 C28 N7 114.3(3) . . ?
N8 C28 C27 130.5(3) . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C1 C2 H2 120.3 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 121.1(3) . . ?
N4 C22 H22 119.0 . . ?
N4 C22 C21 121.9(3) . . ?
C21 C22 H22 119.0 . . ?
C15 C16 C17 123.6(3) . . ?
C24 C16 C17 119.0(3) . . ?
C24 C16 C15 117.4(3) . . ?
N4 C23 C19 122.9(3) . . ?
N4 C23 C24 117.1(2) . . ?
C19 C23 C24 120.0(3) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
N2 C11 C7 123.1(3) . . ?
N2 C11 C12 117.0(3) . . ?
C7 C11 C12 119.9(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
N7 C30 H30 126.6 . . ?
C29 C30 N7 106.7(3) . . ?
C29 C30 H30 126.6 . . ?
N8 C29 H29 124.4 . . ?
C30 C29 N8 111.2(3) . . ?
C30 C29 H29 124.4 . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C23 C19 C18 118.5(3) . . ?
C20 C19 C23 117.0(3) . . ?
C20 C19 C18 124.5(3) . . ?
N3 C24 C16 123.0(3) . . ?
N3 C24 C23 116.7(3) . . ?
C16 C24 C23 120.2(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
N5 C25 H25 126.4 . . ?
C26 C25 N5 107.1(3) . . ?
C26 C25 H25 126.4 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
N6 C27 N5 113.1(3) . . ?
N6 C27 C28 131.5(3) . . ?
N5 C27 C28 115.1(3) . . ?
N6 C26 H26 124.8 . . ?
C25 C26 N6 110.3(3) . . ?
C25 C26 H26 124.8 . . ?
C11 C7 C6 119.1(3) . . ?
C11 C7 C8 116.7(3) . . ?
C8 C7 C6 124.2(3) . . ?
N1 C12 C11 117.0(3) . . ?
N1 C12 C4 123.0(3) . . ?
C4 C12 C11 120.0(3) . . ?
C3 C4 C5 123.9(3) . . ?
C12 C4 C3 117.2(3) . . ?
C12 C4 C5 118.9(3) . . ?
N2 C10 C9 121.9(3) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N3 C13 C14 122.0(3) . . ?
N3 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
O2 S1 C1T 103.07(16) . . ?
O3 S1 O2 114.05(18) . . ?
O3 S1 C1T 104.17(16) . . ?
O1 S1 O2 115.1(2) . . ?
O1 S1 O3 115.6(2) . . ?
O1 S1 C1T 102.53(19) . . ?
F2 C1T S1 110.9(2) . . ?
F2 C1T F3 106.5(3) . . ?
F1 C1T S1 112.4(3) . . ?
F1 C1T F2 107.3(3) . . ?
F1 C1T F3 108.1(3) . . ?
F3 C1T S1 111.3(2) . . ?
C1S O2S H2S 109.5 . . ?
O2S C1S H1SA 109.5 . . ?
O2S C1S H1SB 109.5 . . ?
O2S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S O4S H4S 109.5 . . ?
O4S C3S H3SA 109.5 . . ?
O4S C3S H3SB 109.5 . . ?
O4S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2S H2S O1 0.84 2.25 2.951(6) 141.1 . yes

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 N4 C22 C21 -179.4(2) . . . . ?
Cr1 N4 C23 C19 -179.6(2) . . . . ?
Cr1 N4 C23 C24 1.9(3) . . . . ?
Cr1 N7 C28 N8 177.3(2) . . . . ?
Cr1 N7 C28 C27 -5.7(3) . . . . ?
Cr1 N7 C30 C29 -176.0(3) . . . . ?
Cr1 N2 C11 C7 177.1(2) . . . . ?
Cr1 N2 C11 C12 -4.8(3) . . . . ?
Cr1 N2 C10 C9 -177.5(2) . . . . ?
Cr1 N3 C24 C16 178.0(2) . . . . ?
Cr1 N3 C24 C23 -3.1(3) . . . . ?
Cr1 N3 C13 C14 -179.3(2) . . . . ?
Cr1 N5 C25 C26 -174.6(2) . . . . ?
Cr1 N5 C27 N6 176.6(2) . . . . ?
Cr1 N5 C27 C28 1.8(3) . . . . ?
Cr1 N1 C1 C2 176.1(2) . . . . ?
Cr1 N1 C12 C11 6.0(3) . . . . ?
Cr1 N1 C12 C4 -175.7(2) . . . . ?
N4 C22 C21 C20 -0.6(5) . . . . ?
N4 C23 C19 C20 -1.2(4) . . . . ?
N4 C23 C19 C18 179.1(3) . . . . ?
N4 C23 C24 N3 0.8(4) . . . . ?
N4 C23 C24 C16 179.8(2) . . . . ?
N7 C28 C27 N6 -171.0(3) . . . . ?
N7 C28 C27 N5 2.5(4) . . . . ?
N7 C30 C29 N8 0.8(5) . . . . ?
N2 C11 C7 C6 -179.3(3) . . . . ?
N2 C11 C7 C8 1.3(4) . . . . ?
N2 C11 C12 N1 -0.8(4) . . . . ?
N2 C11 C12 C4 -179.2(3) . . . . ?
N8 C28 C27 N6 5.4(6) . . . . ?
N8 C28 C27 N5 179.0(3) . . . . ?
N5 C25 C26 N6 0.6(4) . . . . ?
N1 C12 C4 C3 -1.5(4) . . . . ?
N1 C12 C4 C5 -179.6(3) . . . . ?
C6 C5 C4 C3 -175.8(3) . . . . ?
C6 C5 C4 C12 2.2(5) . . . . ?
C28 N7 C30 C29 -0.9(4) . . . . ?
C28 N8 C29 C30 -0.4(5) . . . . ?
C2 C3 C4 C5 178.8(3) . . . . ?
C2 C3 C4 C12 0.7(5) . . . . ?
C17 C16 C15 C14 -178.7(3) . . . . ?
C17 C16 C24 N3 -179.9(2) . . . . ?
C17 C16 C24 C23 1.2(4) . . . . ?
C22 N4 C23 C19 0.8(4) . . . . ?
C22 N4 C23 C24 -177.7(2) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C16 C15 C14 C13 -1.1(5) . . . . ?
C23 N4 C22 C21 0.2(4) . . . . ?
C23 C19 C18 C17 1.2(4) . . . . ?
C9 C8 C7 C6 179.5(3) . . . . ?
C9 C8 C7 C11 -1.2(5) . . . . ?
C20 C19 C18 C17 -178.4(3) . . . . ?
C11 N2 C10 C9 -0.2(4) . . . . ?
C11 C12 C4 C3 176.7(3) . . . . ?
C11 C12 C4 C5 -1.4(4) . . . . ?
C15 C16 C24 N3 1.5(4) . . . . ?
C15 C16 C24 C23 -177.4(2) . . . . ?
C15 C14 C13 N3 1.3(5) . . . . ?
C3 C2 C1 N1 -0.3(5) . . . . ?
C5 C6 C7 C11 -1.9(5) . . . . ?
C5 C6 C7 C8 177.5(3) . . . . ?
C30 N7 C28 N8 0.7(4) . . . . ?
C30 N7 C28 C27 177.7(3) . . . . ?
C29 N8 C28 N7 -0.2(4) . . . . ?
C29 N8 C28 C27 -176.6(4) . . . . ?
C8 C9 C10 N2 0.2(5) . . . . ?
C1 N1 C12 C11 -177.0(3) . . . . ?
C1 N1 C12 C4 1.3(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C19 C23 C24 N3 -177.7(2) . . . . ?
C19 C23 C24 C16 1.2(4) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C24 N3 C13 C14 -0.1(4) . . . . ?
C24 C16 C15 C14 -0.2(4) . . . . ?
C24 C23 C19 C20 177.2(3) . . . . ?
C24 C23 C19 C18 -2.4(4) . . . . ?
C21 C20 C19 C23 0.7(4) . . . . ?
C21 C20 C19 C18 -179.6(3) . . . . ?
C25 N5 C27 N6 0.9(3) . . . . ?
C25 N5 C27 C28 -173.8(3) . . . . ?
C18 C17 C16 C15 176.0(3) . . . . ?
C18 C17 C16 C24 -2.4(4) . . . . ?
C27 N6 C26 C25 -0.1(4) . . . . ?
C27 N5 C25 C26 -0.9(3) . . . . ?
C26 N6 C27 N5 -0.6(3) . . . . ?
C26 N6 C27 C28 173.1(3) . . . . ?
C7 C6 C5 C4 -0.5(6) . . . . ?
C7 C11 C12 N1 177.3(3) . . . . ?
C7 C11 C12 C4 -1.0(4) . . . . ?
C12 N1 C1 C2 -0.4(4) . . . . ?
C12 C11 C7 C6 2.6(4) . . . . ?
C12 C11 C7 C8 -176.8(3) . . . . ?
C10 N2 C11 C7 -0.6(4) . . . . ?
C10 N2 C11 C12 177.5(3) . . . . ?
C10 C9 C8 C7 0.5(5) . . . . ?
C13 N3 C24 C16 -1.4(4) . . . . ?
C13 N3 C24 C23 177.6(2) . . . . ?
O2 S1 C1T F2 -56.4(3) . . . . ?
O2 S1 C1T F1 -176.5(3) . . . . ?
O2 S1 C1T F3 62.1(3) . . . . ?
O3 S1 C1T F2 -175.7(2) . . . . ?
O3 S1 C1T F1 64.2(3) . . . . ?
O3 S1 C1T F3 -57.3(3) . . . . ?
O1 S1 C1T F2 63.5(3) . . . . ?
O1 S1 C1T F1 -56.7(3) . . . . ?
O1 S1 C1T F3 -178.1(3) . . . . ?

_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 3.201
_oxdiff_exptl_absorpt_empirical_full_min 0.429

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2355645'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 Cr N12, C24 H20 P'
_chemical_formula_sum            'C42 H34 Cr N12 P'
_chemical_formula_weight         789.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H34 Cr N12 P'
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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.11093(16)
_cell_length_b                   25.0497(6)
_cell_length_c                   19.6595(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.692(2)
_cell_angle_gamma                90
_cell_volume                     3937.33(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11915
_cell_measurement_temperature    286(6)
_cell_measurement_theta_max      68.6280
_cell_measurement_theta_min      2.8690
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    3.155
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1636
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0165
0 -3 -1 0.0451
-5 -2 4 0.0569
5 2 -4 0.0569
0 1 -1 0.0310
2 -3 5 0.0261
0 1 1 0.0135
0 0 1 0.0305

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
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
-0.0015 1.0014 -0.0026 0.0565 0.0050 -0.0241
0.0009 -3.0082 -0.9902 -0.1807 0.0630 0.0618
-4.9954 -2.0138 3.9971 0.2658 0.0152 0.9322
4.9954 2.0138 -3.9971 -0.2658 -0.0152 -0.9322
-0.0051 0.9975 -1.0008 0.0452 0.0829 -0.0347
2.0278 -2.9742 4.9993 -0.2467 -0.5392 -0.2113
0.0021 1.0053 0.9955 0.0678 -0.0729 -0.0135
0.0036 0.0039 0.9982 0.0113 -0.0779 0.0106

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37800
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.609
_diffrn_reflns_theta_min         2.883
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      286(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -18.00   0.50    5.00    --  -57.32   0.00-150.00  132
  2  ω    -91.00 -25.00   0.50    5.00    --  -57.32   0.00 150.00  132
  3  ω    -86.00 -45.00   0.50    5.00    --  -57.32 125.00  60.00   82
  4  ω    -61.00 -35.00   0.50    5.00    --  -57.32 125.00 150.00   52
  5  ω     22.00  70.00   0.50    5.00    --   60.32 -94.00-180.00   96
  6  ω     30.00  70.00   0.50    5.00    --   60.32 -94.00   0.00   80
  7  ω     22.00  47.00   0.50    5.00    --   60.32 -91.00 -51.00   50
  8  ω     25.00  65.00   0.50    5.00    --   60.32 -94.00  60.00   80
  9  ω     37.00  70.00   0.50    5.00    --   60.32 -94.00-120.00   66
 10  ω     35.00  63.00   0.50    5.00    --   74.75 -94.00 -90.00   56
 11  ω     39.00  64.00   0.50    5.00    --   77.03   0.00  60.00   50
 12  ω     46.00  72.00   0.50    5.00    --   77.03 -94.00   0.00   52
 13  ω     50.00 107.00   0.50    5.00    --   77.03-125.00 150.00  114
 14  ω     68.00 109.00   0.50    5.00    --   77.03   0.00  60.00   82
 15  ω     66.00 121.00   0.50    5.00    --   77.03  15.00 120.00  110
 16  ω     37.00  76.00   0.50    5.00    --   77.03 -94.00  30.00   78
 17  ω     76.00 107.00   0.50    5.00    --   77.03  15.00 -30.00   62
 18  ω     72.00 119.00   0.50    5.00    --   77.03  15.00-180.00   94
 19  ω     60.00  87.00   0.50    5.00    --   77.03 -94.00 -90.00   54
 20  ω     65.00 106.00   0.50    5.00    --   77.03-125.00-180.00   82
 21  ω     49.00 123.00   0.50    5.00    --   77.03  15.00 -90.00  148
 22  ω     38.00  71.00   0.50    5.00    --   77.03 -94.00  90.00   66
 23  ω     47.00  72.00   0.50    5.00    --   77.03 -94.00-180.00   50
 24  ω     79.00 105.00   0.50    5.00    --   77.03-125.00 120.00   52
 25  ω     49.00  75.00   0.50    5.00    --   77.03-125.00 -90.00   52
 26  ω     83.00 108.00   0.50    5.00    --   77.03-125.00 -90.00   50
 27  ω     60.00 122.00   0.50    5.00    --   77.03  15.00  60.00  124
 28  ω     36.00  61.00   0.50    5.00    --   77.03-125.00-150.00   50
 29  ω     57.00  83.00   0.50    5.00    --   77.03-125.00-120.00   52
 30  ω     79.00 104.00   0.50    5.00    --   77.03-125.00 -60.00   50
 31  ω     79.00 106.00   0.50    5.00    --   81.25-119.00 -17.18   54
 32  ω     37.00  76.00   0.50    5.00    --   81.25-119.00 -17.18   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0668850000
_diffrn_orient_matrix_UB_12      0.0563408000
_diffrn_orient_matrix_UB_13      0.0113033000
_diffrn_orient_matrix_UB_21      -0.0672072000
_diffrn_orient_matrix_UB_22      0.0046620000
_diffrn_orient_matrix_UB_23      -0.0778296000
_diffrn_orient_matrix_UB_31      -0.1677624000
_diffrn_orient_matrix_UB_32      -0.0243020000
_diffrn_orient_matrix_UB_33      0.0113175000
_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                6680
_reflns_number_total             7738
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (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 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.159
_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)+(0.0358P)²+3.8191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6), C1(H1), C2(H2), C5(H5), C6(H6A), C7(H7), C8(H8), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.39267(6) 0.80646(2) 0.41628(3) 0.04134(14) Uani 1 1 d . . . . .
N1 N 0.4917(3) 0.76342(10) 0.34651(14) 0.0440(6) Uani 1 1 d . . . . .
N2 N 0.4996(3) 0.75193(12) 0.23331(15) 0.0549(7) Uani 1 1 d . . . . .
N3 N 0.2197(3) 0.82003(10) 0.33153(14) 0.0436(6) Uani 1 1 d . . . . .
N4 N 0.1483(3) 0.81230(11) 0.21727(14) 0.0526(7) Uani 1 1 d . . . . .
H4 H 0.151165 0.803980 0.175039 0.063 Uiso 1 1 calc R U . . .
N5 N 0.5393(3) 0.87079(10) 0.40053(13) 0.0430(6) Uani 1 1 d . . . . .
N6 N 0.6293(3) 0.95129(11) 0.43408(15) 0.0531(7) Uani 1 1 d . . . . .
H6 H 0.636432 0.982023 0.453863 0.064 Uiso 1 1 calc R U . . .
N7 N 0.2973(3) 0.86414(11) 0.47307(14) 0.0453(6) Uani 1 1 d . . . . .
N8 N 0.3093(3) 0.94937(11) 0.51028(14) 0.0497(7) Uani 1 1 d . . . . .
N9 N 0.5716(3) 0.78287(11) 0.49600(14) 0.0467(6) Uani 1 1 d . . . . .
N10 N 0.6422(3) 0.73405(11) 0.59040(14) 0.0517(7) Uani 1 1 d . . . . .
N11 N 0.2668(3) 0.74919(11) 0.45878(14) 0.0469(6) Uani 1 1 d . . . . .
N12 N 0.2644(4) 0.69237(13) 0.54842(17) 0.0645(8) Uani 1 1 d . . . . .
C1 C 0.6381(4) 0.73728(13) 0.3405(2) 0.0525(8) Uani 1 1 d . . . . .
H1 H 0.720098 0.726248 0.376681 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6408(4) 0.73059(14) 0.2721(2) 0.0583(9) Uani 1 1 d . . . . .
H2 H 0.726291 0.713863 0.254129 0.070 Uiso 1 1 calc R U . . .
C3 C 0.4169(4) 0.77101(12) 0.28034(16) 0.0402(7) Uani 1 1 d . . . . .
C4 C 0.2604(4) 0.80077(12) 0.27268(16) 0.0413(7) Uani 1 1 d . . . . .
C5 C 0.0277(4) 0.84031(15) 0.2425(2) 0.0622(10) Uani 1 1 d . . . . .
H5 H -0.069334 0.853746 0.216042 0.075 Uiso 1 1 calc R U . . .
C6 C 0.0698(4) 0.84564(14) 0.3116(2) 0.0559(9) Uani 1 1 d . . . . .
H6A H 0.008406 0.863473 0.340437 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6772(4) 0.88192(14) 0.37122(18) 0.0520(8) Uani 1 1 d . . . . .
H7 H 0.724342 0.859445 0.342076 0.062 Uiso 1 1 calc R U . . .
C8 C 0.7330(4) 0.93103(15) 0.3918(2) 0.0610(10) Uani 1 1 d . . . . .
H8 H 0.825411 0.948174 0.379579 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5153(4) 0.91354(12) 0.43813(16) 0.0427(7) Uani 1 1 d . . . . .
C10 C 0.3767(4) 0.91155(12) 0.47593(16) 0.0421(7) Uani 1 1 d . . . . .
C11 C 0.1680(4) 0.87249(15) 0.50859(19) 0.0550(9) Uani 1 1 d . . . . .
H11 H 0.088949 0.847298 0.516313 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1753(4) 0.92377(15) 0.53047(19) 0.0551(9) Uani 1 1 d . . . . .
H12 H 0.100594 0.939467 0.555531 0.066 Uiso 1 1 calc R U . . .
C13 C 0.7349(4) 0.79424(15) 0.52390(18) 0.0560(9) Uani 1 1 d . . . . .
H13 H 0.803425 0.818464 0.506099 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7796(4) 0.76451(15) 0.58140(19) 0.0569(9) Uani 1 1 d . . . . .
H14 H 0.883648 0.764482 0.609773 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5205(4) 0.74645(13) 0.53740(17) 0.0458(7) Uani 1 1 d . . . . .
C16 C 0.3498(4) 0.72728(13) 0.51798(17) 0.0475(8) Uani 1 1 d . . . . .
C17 C 0.1112(4) 0.72674(15) 0.4520(2) 0.0580(9) Uani 1 1 d . . . . .
H17 H 0.021395 0.733551 0.417014 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1118(5) 0.69284(17) 0.5056(2) 0.0717(11) Uani 1 1 d . . . . .
H18 H 0.020363 0.672399 0.512614 0.086 Uiso 1 1 calc R U . . .
P1 P 0.24991(10) 0.44847(3) 0.70105(5) 0.0464(2) Uani 1 1 d . . . . .
C19 C 0.4347(4) 0.45431(13) 0.76579(17) 0.0466(8) Uani 1 1 d . . . . .
C20 C 0.5078(4) 0.40854(15) 0.7981(2) 0.0574(9) Uani 1 1 d . . . . .
H20 H 0.462519 0.375121 0.785689 0.069 Uiso 1 1 calc R U . . .
C21 C 0.6484(5) 0.41300(17) 0.8488(2) 0.0652(10) Uani 1 1 d . . . . .
H21 H 0.696133 0.382622 0.871214 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7174(5) 0.46242(18) 0.8661(2) 0.0672(11) Uani 1 1 d . . . . .
H22 H 0.811781 0.465294 0.900013 0.081 Uiso 1 1 calc R U . . .
C23 C 0.6476(5) 0.50739(17) 0.8334(2) 0.0646(10) Uani 1 1 d . . . . .
H23 H 0.695777 0.540542 0.845122 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5062(4) 0.50396(14) 0.78334(19) 0.0536(8) Uani 1 1 d . . . . .
H24 H 0.459221 0.534641 0.761515 0.064 Uiso 1 1 calc R U . . .
C25 C 0.1428(4) 0.51146(13) 0.68983(18) 0.0473(8) Uani 1 1 d . . . . .
C26 C 0.0012(5) 0.52074(14) 0.7182(2) 0.0600(9) Uani 1 1 d . . . . .
H26 H -0.043671 0.493493 0.741555 0.072 Uiso 1 1 calc R U . . .
C27 C -0.0744(5) 0.57044(16) 0.7122(2) 0.0712(11) Uani 1 1 d . . . . .
H27 H -0.169986 0.576532 0.731352 0.085 Uiso 1 1 calc R U . . .
C28 C -0.0086(5) 0.61054(16) 0.6780(2) 0.0682(11) Uani 1 1 d . . . . .
H28 H -0.059478 0.643920 0.674311 0.082 Uiso 1 1 calc R U . . .
C29 C 0.1312(5) 0.60220(15) 0.6491(2) 0.0651(11) Uani 1 1 d . . . . .
H29 H 0.175060 0.629749 0.625888 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2074(4) 0.55243(15) 0.6545(2) 0.0596(9) Uani 1 1 d . . . . .
H30 H 0.301766 0.546471 0.634432 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1148(4) 0.39976(12) 0.72989(18) 0.0460(7) Uani 1 1 d . . . . .
C32 C 0.1163(4) 0.39279(15) 0.79998(19) 0.0555(9) Uani 1 1 d . . . . .
H32 H 0.188512 0.412927 0.831794 0.067 Uiso 1 1 calc R U . . .
C33 C 0.0109(5) 0.35601(16) 0.8226(2) 0.0635(10) Uani 1 1 d . . . . .
H33 H 0.013285 0.350926 0.869614 0.076 Uiso 1 1 calc R U . . .
C34 C -0.0974(5) 0.32696(15) 0.7755(2) 0.0646(10) Uani 1 1 d . . . . .
H34 H -0.168506 0.302267 0.790835 0.078 Uiso 1 1 calc R U . . .
C35 C -0.1017(5) 0.33397(15) 0.7062(2) 0.0654(10) Uani 1 1 d . . . . .
H35 H -0.176919 0.314499 0.674774 0.079 Uiso 1 1 calc R U . . .
C36 C 0.0055(4) 0.36997(14) 0.6827(2) 0.0569(9) Uani 1 1 d . . . . .
H36 H 0.004313 0.374148 0.635638 0.068 Uiso 1 1 calc R U . . .
C37 C 0.3080(5) 0.42933(15) 0.62044(19) 0.0576(9) Uani 1 1 d . . . . .
C38 C 0.4552(6) 0.40113(18) 0.6193(2) 0.0811(13) Uani 1 1 d . . . . .
H38 H 0.524637 0.392390 0.660424 0.097 Uiso 1 1 calc R U . . .
C39 C 0.4980(8) 0.3862(2) 0.5570(3) 0.1072(18) Uani 1 1 d . . . . .
H39 H 0.597561 0.367907 0.556307 0.129 Uiso 1 1 calc R U . . .
C40 C 0.3969(9) 0.3977(2) 0.4970(3) 0.1060(19) Uani 1 1 d . . . . .
H40 H 0.427008 0.387307 0.455339 0.127 Uiso 1 1 calc R U . . .
C41 C 0.2504(8) 0.4248(3) 0.4972(3) 0.1022(17) Uani 1 1 d . . . . .
H41 H 0.180802 0.432401 0.455689 0.123 Uiso 1 1 calc R U . . .
C42 C 0.2051(6) 0.4409(2) 0.5593(2) 0.0833(13) Uani 1 1 d . . . . .
H42 H 0.105729 0.459440 0.559399 0.100 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 2.015(3) . ?
Cr1 N3 2.018(3) . ?
Cr1 N5 2.057(3) . ?
Cr1 N7 2.055(3) . ?
Cr1 N9 2.036(3) . ?
Cr1 N11 2.021(3) . ?
N1 C1 1.378(4) . ?
N1 C3 1.353(4) . ?
N2 C2 1.373(4) . ?
N2 C3 1.320(4) . ?
N3 C4 1.345(4) . ?
N3 C6 1.372(4) . ?
N4 H4 0.8600 . ?
N4 C4 1.328(4) . ?
N4 C5 1.364(4) . ?
N5 C7 1.370(4) . ?
N5 C9 1.334(4) . ?
N6 H6 0.8600 . ?
N6 C8 1.375(4) . ?
N6 C9 1.334(4) . ?
N7 C10 1.348(4) . ?
N7 C11 1.370(4) . ?
N8 C10 1.333(4) . ?
N8 C12 1.377(4) . ?
N9 C13 1.375(4) . ?
N9 C15 1.334(4) . ?
N10 C14 1.386(4) . ?
N10 C15 1.345(4) . ?
N11 C16 1.358(4) . ?
N11 C17 1.368(4) . ?
N12 C16 1.320(4) . ?
N12 C18 1.375(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.359(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.458(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(5) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.349(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.449(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.353(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.351(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.455(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.352(5) . ?
C18 H18 0.9300 . ?
P1 C19 1.801(3) . ?
P1 C25 1.797(3) . ?
P1 C31 1.794(3) . ?
P1 C37 1.793(4) . ?
C19 C20 1.394(5) . ?
C19 C24 1.391(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(5) . ?
C25 C30 1.391(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.367(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(5) . ?
C31 C36 1.388(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.391(6) . ?
C37 C42 1.374(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.350(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.369(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(6) . ?
C42 H42 0.9300 . ?

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 80.19(10) . . ?
N1 Cr1 N5 90.56(10) . . ?
N1 Cr1 N7 167.35(11) . . ?
N1 Cr1 N9 93.12(11) . . ?
N1 Cr1 N11 100.87(11) . . ?
N3 Cr1 N5 94.77(10) . . ?
N3 Cr1 N7 93.27(10) . . ?
N3 Cr1 N9 172.18(11) . . ?
N3 Cr1 N11 97.55(11) . . ?
N7 Cr1 N5 79.12(10) . . ?
N9 Cr1 N5 89.30(10) . . ?
N9 Cr1 N7 94.05(11) . . ?
N11 Cr1 N5 164.43(11) . . ?
N11 Cr1 N7 90.68(11) . . ?
N11 Cr1 N9 79.63(11) . . ?
C1 N1 Cr1 139.5(2) . . ?
C3 N1 Cr1 114.42(19) . . ?
C3 N1 C1 103.8(3) . . ?
C3 N2 C2 103.1(3) . . ?
C4 N3 Cr1 114.37(19) . . ?
C4 N3 C6 104.8(3) . . ?
C6 N3 Cr1 140.7(2) . . ?
C4 N4 H4 127.8 . . ?
C4 N4 C5 104.3(3) . . ?
C5 N4 H4 127.8 . . ?
C7 N5 Cr1 139.1(2) . . ?
C9 N5 Cr1 113.8(2) . . ?
C9 N5 C7 106.0(3) . . ?
C8 N6 H6 127.0 . . ?
C9 N6 H6 127.0 . . ?
C9 N6 C8 106.0(3) . . ?
C10 N7 Cr1 114.9(2) . . ?
C10 N7 C11 104.2(3) . . ?
C11 N7 Cr1 140.8(2) . . ?
C10 N8 C12 103.1(3) . . ?
C13 N9 Cr1 139.5(2) . . ?
C15 N9 Cr1 114.4(2) . . ?
C15 N9 C13 106.0(3) . . ?
C15 N10 C14 105.9(3) . . ?
C16 N11 Cr1 115.4(2) . . ?
C16 N11 C17 103.5(3) . . ?
C17 N11 Cr1 140.7(3) . . ?
C16 N12 C18 101.8(3) . . ?
N1 C1 H1 126.3 . . ?
C2 C1 N1 107.5(3) . . ?
C2 C1 H1 126.3 . . ?
N2 C2 H2 124.7 . . ?
C1 C2 N2 110.6(3) . . ?
C1 C2 H2 124.7 . . ?
N1 C3 C4 114.4(3) . . ?
N2 C3 N1 115.1(3) . . ?
N2 C3 C4 130.5(3) . . ?
N3 C4 C3 115.5(3) . . ?
N4 C4 N3 113.2(3) . . ?
N4 C4 C3 131.3(3) . . ?
N4 C5 H5 125.0 . . ?
C6 C5 N4 109.9(3) . . ?
C6 C5 H5 125.0 . . ?
N3 C6 H6A 126.2 . . ?
C5 C6 N3 107.7(3) . . ?
C5 C6 H6A 126.2 . . ?
N5 C7 H7 125.8 . . ?
C8 C7 N5 108.4(3) . . ?
C8 C7 H7 125.8 . . ?
N6 C8 H8 126.0 . . ?
C7 C8 N6 108.0(3) . . ?
C7 C8 H8 126.0 . . ?
N5 C9 N6 111.6(3) . . ?
N5 C9 C10 117.1(3) . . ?
N6 C9 C10 131.3(3) . . ?
N7 C10 C9 114.6(3) . . ?
N8 C10 N7 114.4(3) . . ?
N8 C10 C9 130.9(3) . . ?
N7 C11 H11 126.0 . . ?
C12 C11 N7 108.1(3) . . ?
C12 C11 H11 126.0 . . ?
N8 C12 H12 124.9 . . ?
C11 C12 N8 110.2(3) . . ?
C11 C12 H12 124.9 . . ?
N9 C13 H13 125.5 . . ?
C14 C13 N9 108.9(3) . . ?
C14 C13 H13 125.5 . . ?
N10 C14 H14 126.2 . . ?
C13 C14 N10 107.6(3) . . ?
C13 C14 H14 126.2 . . ?
N9 C15 N10 111.6(3) . . ?
N9 C15 C16 116.4(3) . . ?
N10 C15 C16 132.0(3) . . ?
N11 C16 C15 113.8(3) . . ?
N12 C16 N11 115.7(3) . . ?
N12 C16 C15 130.4(3) . . ?
N11 C17 H17 126.2 . . ?
C18 C17 N11 107.5(3) . . ?
C18 C17 H17 126.2 . . ?
N12 C18 H18 124.2 . . ?
C17 C18 N12 111.5(3) . . ?
C17 C18 H18 124.2 . . ?
C25 P1 C19 110.06(15) . . ?
C31 P1 C19 108.16(16) . . ?
C31 P1 C25 109.12(15) . . ?
C37 P1 C19 109.59(17) . . ?
C37 P1 C25 108.65(17) . . ?
C37 P1 C31 111.26(16) . . ?
C20 C19 P1 119.7(3) . . ?
C24 C19 P1 120.7(3) . . ?
C24 C19 C20 119.6(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C26 C25 P1 121.1(3) . . ?
C26 C25 C30 119.2(3) . . ?
C30 C25 P1 119.6(3) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C32 C31 P1 119.7(2) . . ?
C32 C31 C36 119.6(3) . . ?
C36 C31 P1 120.7(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.6(4) . . ?
C35 C36 H36 120.2 . . ?
C38 C37 P1 120.2(3) . . ?
C42 C37 P1 120.4(3) . . ?
C42 C37 C38 119.4(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(5) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(5) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 119.6(5) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 N10 0.86 1.91 2.744(4) 163.6 4_575 yes
N6 H6 N8 0.86 1.88 2.730(4) 168.7 3_676 yes
C14 H14 N2 0.93 2.49 3.237(5) 137.9 4_676 yes

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 -161.0(3) . . . . ?
Cr1 N1 C3 N2 166.9(2) . . . . ?
Cr1 N1 C3 C4 -11.0(3) . . . . ?
Cr1 N3 C4 N4 -177.1(2) . . . . ?
Cr1 N3 C4 C3 3.2(3) . . . . ?
Cr1 N3 C6 C5 176.4(3) . . . . ?
Cr1 N5 C7 C8 -166.5(3) . . . . ?
Cr1 N5 C9 N6 170.8(2) . . . . ?
Cr1 N5 C9 C10 -8.6(3) . . . . ?
Cr1 N7 C10 N8 177.1(2) . . . . ?
Cr1 N7 C10 C9 0.2(3) . . . . ?
Cr1 N7 C11 C12 -175.5(3) . . . . ?
Cr1 N9 C13 C14 177.1(3) . . . . ?
Cr1 N9 C15 N10 -177.6(2) . . . . ?
Cr1 N9 C15 C16 2.9(4) . . . . ?
Cr1 N11 C16 N12 175.8(2) . . . . ?
Cr1 N11 C16 C15 -4.4(4) . . . . ?
Cr1 N11 C17 C18 -172.8(3) . . . . ?
N1 C1 C2 N2 0.2(4) . . . . ?
N1 C3 C4 N3 5.1(4) . . . . ?
N1 C3 C4 N4 -174.5(3) . . . . ?
N2 C3 C4 N3 -172.3(3) . . . . ?
N2 C3 C4 N4 8.1(6) . . . . ?
N4 C5 C6 N3 -0.7(4) . . . . ?
N5 C7 C8 N6 -0.4(4) . . . . ?
N5 C9 C10 N7 5.6(4) . . . . ?
N5 C9 C10 N8 -170.7(3) . . . . ?
N6 C9 C10 N7 -173.6(3) . . . . ?
N6 C9 C10 N8 10.2(6) . . . . ?
N7 C11 C12 N8 -0.5(4) . . . . ?
N9 C13 C14 N10 -0.4(4) . . . . ?
N9 C15 C16 N11 0.9(4) . . . . ?
N9 C15 C16 N12 -179.2(3) . . . . ?
N10 C15 C16 N11 -178.4(3) . . . . ?
N10 C15 C16 N12 1.5(6) . . . . ?
N11 C17 C18 N12 0.4(5) . . . . ?
C1 N1 C3 N2 0.7(4) . . . . ?
C1 N1 C3 C4 -177.1(3) . . . . ?
C2 N2 C3 N1 -0.6(4) . . . . ?
C2 N2 C3 C4 176.9(3) . . . . ?
C3 N1 C1 C2 -0.5(4) . . . . ?
C3 N2 C2 C1 0.2(4) . . . . ?
C4 N3 C6 C5 0.4(4) . . . . ?
C4 N4 C5 C6 0.8(4) . . . . ?
C5 N4 C4 N3 -0.5(4) . . . . ?
C5 N4 C4 C3 179.0(3) . . . . ?
C6 N3 C4 N4 0.1(4) . . . . ?
C6 N3 C4 C3 -179.5(3) . . . . ?
C7 N5 C9 N6 0.3(4) . . . . ?
C7 N5 C9 C10 -179.0(3) . . . . ?
C8 N6 C9 N5 -0.6(4) . . . . ?
C8 N6 C9 C10 178.6(3) . . . . ?
C9 N5 C7 C8 0.0(4) . . . . ?
C9 N6 C8 C7 0.6(4) . . . . ?
C10 N7 C11 C12 0.3(4) . . . . ?
C10 N8 C12 C11 0.6(4) . . . . ?
C11 N7 C10 N8 0.1(4) . . . . ?
C11 N7 C10 C9 -176.8(3) . . . . ?
C12 N8 C10 N7 -0.4(4) . . . . ?
C12 N8 C10 C9 175.9(3) . . . . ?
C13 N9 C15 N10 0.2(4) . . . . ?
C13 N9 C15 C16 -179.3(3) . . . . ?
C14 N10 C15 N9 -0.4(4) . . . . ?
C14 N10 C15 C16 178.9(3) . . . . ?
C15 N9 C13 C14 0.1(4) . . . . ?
C15 N10 C14 C13 0.5(4) . . . . ?
C16 N11 C17 C18 -1.1(4) . . . . ?
C16 N12 C18 C17 0.5(5) . . . . ?
C17 N11 C16 N12 1.6(4) . . . . ?
C17 N11 C16 C15 -178.5(3) . . . . ?
C18 N12 C16 N11 -1.4(4) . . . . ?
C18 N12 C16 C15 178.8(4) . . . . ?
P1 C19 C20 C21 -178.9(3) . . . . ?
P1 C19 C24 C23 179.7(3) . . . . ?
P1 C25 C26 C27 176.5(3) . . . . ?
P1 C25 C30 C29 -176.2(3) . . . . ?
P1 C31 C32 C33 179.0(3) . . . . ?
P1 C31 C36 C35 -177.7(3) . . . . ?
P1 C37 C38 C39 179.4(4) . . . . ?
P1 C37 C42 C41 -178.7(4) . . . . ?
C19 P1 C25 C26 -102.5(3) . . . . ?
C19 P1 C25 C30 74.7(3) . . . . ?
C19 P1 C31 C32 30.2(3) . . . . ?
C19 P1 C31 C36 -151.6(3) . . . . ?
C19 P1 C37 C38 26.1(4) . . . . ?
C19 P1 C37 C42 -155.9(3) . . . . ?
C19 C20 C21 C22 -1.4(6) . . . . ?
C20 C19 C24 C23 -1.0(5) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C24 C19 C20 C21 1.8(5) . . . . ?
C25 P1 C19 C20 160.3(3) . . . . ?
C25 P1 C19 C24 -20.4(3) . . . . ?
C25 P1 C31 C32 -89.5(3) . . . . ?
C25 P1 C31 C36 88.7(3) . . . . ?
C25 P1 C37 C38 146.4(3) . . . . ?
C25 P1 C37 C42 -35.6(4) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C26 C25 C30 C29 1.1(5) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C25 -0.7(6) . . . . ?
C30 C25 C26 C27 -0.7(6) . . . . ?
C31 P1 C19 C20 41.2(3) . . . . ?
C31 P1 C19 C24 -139.6(3) . . . . ?
C31 P1 C25 C26 16.1(3) . . . . ?
C31 P1 C25 C30 -166.7(3) . . . . ?
C31 P1 C37 C38 -93.5(3) . . . . ?
C31 P1 C37 C42 84.5(4) . . . . ?
C31 C32 C33 C34 -1.1(6) . . . . ?
C32 C31 C36 C35 0.6(5) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C34 C35 C36 1.1(6) . . . . ?
C34 C35 C36 C31 -1.4(6) . . . . ?
C36 C31 C32 C33 0.7(5) . . . . ?
C37 P1 C19 C20 -80.3(3) . . . . ?
C37 P1 C19 C24 99.0(3) . . . . ?
C37 P1 C25 C26 137.5(3) . . . . ?
C37 P1 C25 C30 -45.3(3) . . . . ?
C37 P1 C31 C32 150.6(3) . . . . ?
C37 P1 C31 C36 -31.1(3) . . . . ?
C37 C38 C39 C40 -1.2(8) . . . . ?
C38 C37 C42 C41 -0.6(7) . . . . ?
C38 C39 C40 C41 0.3(9) . . . . ?
C39 C40 C41 C42 0.5(9) . . . . ?
C40 C41 C42 C37 -0.3(8) . . . . ?
C42 C37 C38 C39 1.4(7) . . . . ?

_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 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.661
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2355646'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-07-05 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H20 Cl2 Cr N8, Cl, 3(C H4 O)'
_chemical_formula_sum            'C19 H32 Cl3 Cr N8 O3'
_chemical_formula_weight         578.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H32 Cl3 Cr N8 O3'
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'
O O 0.0492 0.0322 '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                   6.8363(2)
_cell_length_b                   13.7717(3)
_cell_length_c                   14.7817(3)
_cell_angle_alpha                99.106(2)
_cell_angle_beta                 95.598(2)
_cell_angle_gamma                104.370(2)
_cell_volume                     1317.44(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7172
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      72.5010
_cell_measurement_theta_min      3.3810
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.334
_exptl_absorpt_coefficient_mu    6.686
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             602
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -5 0.0040
-1 1 5 0.0090
4 -2 1 0.0975
-4 2 -1 0.0975
0 5 -3 0.0126
0 -5 3 0.0076

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
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
1.0011 -1.0044 -4.9975 0.5063 0.2480 0.0926
-1.0011 1.0044 4.9975 -0.5063 -0.2480 -0.0926
3.9985 -1.9981 1.0111 0.0414 -0.0249 0.9213
-3.9985 1.9981 -1.0111 -0.0414 0.0249 -0.9213
-0.0021 4.9952 -2.9997 -0.1396 0.5968 -0.0228
0.0021 -4.9952 2.9997 0.1396 -0.5968 0.0228

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17103
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.776
_diffrn_reflns_theta_min         3.059
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -58.00   0.50   10.00    --  -57.33   0.00 -30.00   52
  2  ω   -101.00 -75.00   0.50   10.00    --  -57.33 -15.00 150.00   52
  3  ω    -55.00 -19.00   0.50   10.00    --  -57.33   0.00 -30.00   72
  4  ω     22.00  47.00   0.50   10.00    --   60.24 -94.00  30.00   50
  5  ω     27.00  77.00   0.50   10.00    --   60.24  15.00 150.00  100
  6  ω     21.00  66.00   0.50   10.00    --   60.24 -94.00 -60.00   90
  7  ω     22.00  70.00   0.50   10.00    --   60.24 -94.00 -90.00   96
  8  ω     45.00  85.00   0.50   10.00    --   60.24-125.00-180.00   80
  9  ω     40.00  70.00   0.50   10.00    --   60.24 -94.00  60.00   60
 10  ω     26.00  59.00   0.50   10.00    --   60.24 -94.00 -30.00   66
 11  ω     36.00  89.00   0.50   10.00    --   60.24-125.00-120.00  106
 12  ω     47.00 118.00   0.50   10.00    --   74.64  15.00-180.00  142
 13  ω     58.00  84.00   0.50   10.00    --   74.64 -94.00  30.00   52
 14  ω     41.00 119.00   0.50   10.00    --   74.64  15.00  30.00  156
 15  ω     45.00  81.00   0.50   10.00    --   79.80 -94.00-150.00   72
 16  ω     57.00 120.00   0.50   10.00    --   79.80  15.00 120.00  126
 17  ω     43.00  96.00   0.50   10.00    --   79.80-107.00 -16.00  106
 18  ω     51.00 102.00   0.50   10.00    --   79.80-125.00 -60.00  102
 19  ω     40.00  74.00   0.50   10.00    --   79.80   0.00 120.00   68
 20  ω     44.00  69.00   0.50   10.00    --   79.80 -94.00  30.00   50
 21  ω     73.00 105.00   0.50   10.00    --   79.80-125.00 -90.00   64
 22  ω     59.00 108.00   0.50   10.00    --   79.80-125.00  90.00   98
 23  ω     43.00  70.00   0.50   10.00    --   79.80-125.00 -90.00   54
 24  ω     44.00  72.00   0.50   10.00    --   79.80 -94.00 150.00   56
 25  ω     47.00  76.00   0.50   10.00    --   79.80-125.00 120.00   58
 26  ω     61.00 108.00   0.50   10.00    --   79.80-125.00-150.00   94
 27  ω     41.00  90.00   0.50   10.00    --   79.80 -94.00 120.00   98
 28  ω     50.00 124.00   0.50   10.00    --   79.80  15.00 -30.00  148
 29  ω     61.00  87.00   0.50   10.00    --   79.80 -94.00  60.00   52
 30  ω     46.00  88.00   0.50   10.00    --   79.80 -94.00   0.00   84
 31  ω     40.00  80.00   0.50   10.00    --   79.80 -94.00 -60.00   80
 32  ω     83.00 108.00   0.50   10.00    --   79.80-125.00 120.00   50
 33  ω    104.00 131.00   0.50   10.00    --   83.50  18.00-114.25   54
 34  ω     53.00  83.00   0.50   10.00    --   83.50  18.00-114.25   60
 35  ω     49.00 127.00   0.50   10.00    --   83.50  17.00-178.39  156
 36  ω     60.00 106.00   0.50   10.00    --   83.50  16.00  63.19   92
 37  ω     98.00 123.00   0.50   10.00    --   83.50 152.00 -66.90   50
 38  ω     97.00 122.00   0.50   10.00    --   83.50-139.00  32.80   50
 39  ω     44.00  74.00   0.50   10.00    --   83.50-139.00  32.80   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0077072000
_diffrn_orient_matrix_UB_12      -0.0800474000
_diffrn_orient_matrix_UB_13      -0.0867636000
_diffrn_orient_matrix_UB_21      0.0508045000
_diffrn_orient_matrix_UB_22      0.0854887000
_diffrn_orient_matrix_UB_23      -0.0566361000
_diffrn_orient_matrix_UB_31      0.2293593000
_diffrn_orient_matrix_UB_32      0.0107053000
_diffrn_orient_matrix_UB_33      0.0252646000
_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                4337
_reflns_number_total             5256
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1191P)²+1.3207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.1943
_refine_special_details          
;
Solvent disorder:
A methanol molecule is slightly disordered on two sites and CH3 groups
were refined in two parts with refined occupancies 0.52/0.48 and with OH
kept as a pivot. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(H3BB)=Sof(C19B)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(1)
 Sof(H3AA)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15)
3.b Tetrahedral OH refined with riding coordinates:
 O3(H3BB), O3(H3AA)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19B(H19A,H19B,H19C), C19A(H19D,H19E,
 H19F)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.77773(9) 0.79905(5) 0.62531(4) 0.0237(2) Uani 1 1 d . . . . .
Cl1 Cl 1.00104(15) 0.70039(8) 0.65030(8) 0.0336(3) Uani 1 1 d . . . . .
Cl2 Cl 0.87757(15) 0.82184(8) 0.48181(7) 0.0294(2) Uani 1 1 d . . . . .
N1 N 0.6563(5) 0.7665(3) 0.7402(3) 0.0309(8) Uani 1 1 d . . . . .
N2 N 0.4358(6) 0.6718(3) 0.8104(3) 0.0354(8) Uani 1 1 d . . . . .
N3 N 0.5303(5) 0.6774(2) 0.5705(2) 0.0267(7) Uani 1 1 d . . . . .
N4 N 0.2941(5) 0.5429(3) 0.5882(3) 0.0291(8) Uani 1 1 d . . . . .
N5 N 0.6088(5) 0.9016(2) 0.6183(2) 0.0259(7) Uani 1 1 d . . . . .
N6 N 0.5813(5) 1.0587(2) 0.6352(2) 0.0278(7) Uani 1 1 d . . . . .
N7 N 0.9727(5) 0.9303(3) 0.7003(2) 0.0270(7) Uani 1 1 d . . . . .
N8 N 1.0546(6) 1.0951(3) 0.7533(2) 0.0320(8) Uani 1 1 d . . . . .
C1 C 0.6901(8) 0.8100(4) 0.8311(3) 0.0415(11) Uani 1 1 d . . . . .
H1 H 0.791154 0.871078 0.859168 0.050 Uiso 1 1 calc R U . . .
C2 C 0.5554(8) 0.7517(4) 0.8753(3) 0.0436(11) Uani 1 1 d . . . . .
H2 H 0.545941 0.764064 0.939622 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2653(8) 0.5949(4) 0.8337(4) 0.0499(13) Uani 1 1 d . . . . .
H3A H 0.253763 0.612499 0.899450 0.075 Uiso 1 1 calc R U . . .
H3B H 0.290988 0.527450 0.820861 0.075 Uiso 1 1 calc R U . . .
H3C H 0.137992 0.593608 0.796170 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4991(6) 0.6828(3) 0.7287(3) 0.0292(9) Uani 1 1 d . . . . .
C5 C 0.4348(6) 0.6292(3) 0.6329(3) 0.0281(8) Uani 1 1 d . . . . .
C6 C 0.4437(6) 0.6223(3) 0.4847(3) 0.0294(9) Uani 1 1 d . . . . .
H6 H 0.479079 0.639123 0.427432 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2981(6) 0.5394(3) 0.4953(3) 0.0305(9) Uani 1 1 d . . . . .
H7 H 0.213840 0.488011 0.446836 0.037 Uiso 1 1 calc R U . . .
C8 C 0.1662(7) 0.4615(3) 0.6267(4) 0.0385(10) Uani 1 1 d . . . . .
H8A H 0.060591 0.486683 0.655498 0.058 Uiso 1 1 calc R U . . .
H8B H 0.251003 0.440645 0.673264 0.058 Uiso 1 1 calc R U . . .
H8C H 0.101566 0.402835 0.576900 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4166(6) 0.8982(3) 0.5804(3) 0.0248(8) Uani 1 1 d . . . . .
H9 H 0.312991 0.838237 0.551849 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3986(6) 0.9950(3) 0.5905(3) 0.0274(8) Uani 1 1 d . . . . .
H10 H 0.280919 1.014994 0.570260 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6203(8) 1.1698(3) 0.6556(3) 0.0378(10) Uani 1 1 d . . . . .
H11A H 0.737903 1.200869 0.627101 0.057 Uiso 1 1 calc R U . . .
H11B H 0.649120 1.193964 0.722826 0.057 Uiso 1 1 calc R U . . .
H11C H 0.500036 1.188901 0.630723 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7072(6) 0.9995(3) 0.6524(3) 0.0256(8) Uani 1 1 d . . . . .
C13 C 0.9126(6) 1.0156(3) 0.7003(3) 0.0266(8) Uani 1 1 d . . . . .
C14 C 1.1578(6) 0.9561(4) 0.7558(3) 0.0322(9) Uani 1 1 d . . . . .
H14 H 1.236443 0.910661 0.768676 0.039 Uiso 1 1 calc R U . . .
C15 C 1.2084(7) 1.0578(4) 0.7889(3) 0.0372(10) Uani 1 1 d . . . . .
H15 H 1.328453 1.096411 0.829456 0.045 Uiso 1 1 calc R U . . .
C16 C 1.0613(8) 1.2040(3) 0.7738(4) 0.0427(11) Uani 1 1 d . . . . .
H16A H 1.062193 1.230981 0.716337 0.064 Uiso 1 1 calc R U . . .
H16B H 1.185091 1.241423 0.816805 0.064 Uiso 1 1 calc R U . . .
H16C H 0.941038 1.212159 0.802062 0.064 Uiso 1 1 calc R U . . .
Cl3 Cl 0.61515(19) 0.27670(10) 0.90550(8) 0.0453(3) Uani 1 1 d . . . . .
O1 O 0.5242(6) 0.4007(3) 0.7523(3) 0.0629(11) Uani 1 1 d . . . . .
H1A H 0.521167 0.370193 0.797244 0.094 Uiso 1 1 calc R U . . .
C17 C 0.7030(9) 0.4704(5) 0.7618(4) 0.0612(16) Uani 1 1 d . . . . .
H17A H 0.813918 0.437610 0.768986 0.092 Uiso 1 1 calc R U . . .
H17B H 0.715189 0.523037 0.816679 0.092 Uiso 1 1 calc R U . . .
H17C H 0.711210 0.501873 0.706806 0.092 Uiso 1 1 calc R U . . .
O2 O 1.0573(8) 0.4063(4) 0.8991(4) 0.0833(15) Uani 1 1 d . . . . .
H2A H 0.935566 0.377523 0.902987 0.125 Uiso 1 1 calc R U . . .
C18 C 1.1840(12) 0.4081(6) 0.9820(5) 0.078(2) Uani 1 1 d . . . . .
H18A H 1.118073 0.352529 1.012035 0.118 Uiso 1 1 calc R U . . .
H18B H 1.205206 0.473640 1.023975 0.118 Uiso 1 1 calc R U . . .
H18C H 1.315908 0.399322 0.967201 0.118 Uiso 1 1 calc R U . . .
O3 O 0.7279(10) 0.0696(4) 0.9013(4) 0.0951(18) Uani 1 1 d . . . . .
H3BB H 0.698761 0.124449 0.896102 0.143 Uiso 0.48(5) 1 calc R U P A 2
H3AA H 0.687559 0.121590 0.896041 0.143 Uiso 0.52(5) 1 calc R U P A 1
C19B C 0.709(9) 0.051(3) 0.9966(19) 0.143(14) Uani 0.48(5) 1 d . . P A 2
H19A H 0.744927 0.115828 1.040191 0.215 Uiso 0.48(5) 1 calc R U P A 2
H19B H 0.802146 0.010114 1.013188 0.215 Uiso 0.48(5) 1 calc R U P A 2
H19C H 0.568704 0.013033 0.999333 0.215 Uiso 0.48(5) 1 calc R U P A 2
C19A C 0.848(7) 0.087(2) 0.9791(19) 0.112(14) Uani 0.52(5) 1 d . . P A 1
H19D H 0.973305 0.139352 0.977341 0.168 Uiso 0.52(5) 1 calc R U P A 1
H19E H 0.881284 0.023939 0.988842 0.168 Uiso 0.52(5) 1 calc R U P A 1
H19F H 0.779031 0.110932 1.029930 0.168 Uiso 0.52(5) 1 calc R U 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 Cl1 2.3219(11) . ?
Cr1 Cl2 2.3346(11) . ?
Cr1 N1 2.025(4) . ?
Cr1 N3 2.054(3) . ?
Cr1 N5 2.043(3) . ?
Cr1 N7 2.038(3) . ?
N1 C1 1.355(6) . ?
N1 C4 1.342(5) . ?
N2 C2 1.367(6) . ?
N2 C3 1.476(6) . ?
N2 C4 1.340(6) . ?
N3 C5 1.348(5) . ?
N3 C6 1.364(5) . ?
N4 C5 1.354(5) . ?
N4 C7 1.370(6) . ?
N4 C8 1.468(5) . ?
N5 C9 1.364(5) . ?
N5 C12 1.339(5) . ?
N6 C10 1.370(5) . ?
N6 C11 1.462(5) . ?
N6 C12 1.357(5) . ?
N7 C13 1.337(5) . ?
N7 C14 1.373(5) . ?
N8 C13 1.344(5) . ?
N8 C15 1.376(6) . ?
N8 C16 1.471(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.355(7) . ?
C2 H2 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.458(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.357(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.355(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.457(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.352(7) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O1 H1A 0.8400 . ?
O1 C17 1.333(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O2 H2A 0.8400 . ?
O2 C18 1.424(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O3 H3BB 0.8400 . ?
O3 H3AA 0.8400 . ?
O3 C19B 1.49(2) . ?
O3 C19A 1.297(18) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cr1 Cl2 92.54(4) . . ?
N1 Cr1 Cl1 89.68(11) . . ?
N1 Cr1 Cl2 172.38(11) . . ?
N1 Cr1 N3 78.17(14) . . ?
N1 Cr1 N5 88.51(14) . . ?
N1 Cr1 N7 90.74(14) . . ?
N3 Cr1 Cl1 95.24(10) . . ?
N3 Cr1 Cl2 94.36(10) . . ?
N5 Cr1 Cl1 171.68(10) . . ?
N5 Cr1 Cl2 90.31(10) . . ?
N5 Cr1 N3 92.33(13) . . ?
N7 Cr1 Cl1 93.99(10) . . ?
N7 Cr1 Cl2 96.38(10) . . ?
N7 Cr1 N3 165.50(14) . . ?
N7 Cr1 N5 77.92(14) . . ?
C1 N1 Cr1 136.1(3) . . ?
C4 N1 Cr1 116.8(3) . . ?
C4 N1 C1 107.1(4) . . ?
C2 N2 C3 122.1(4) . . ?
C4 N2 C2 107.3(4) . . ?
C4 N2 C3 130.5(4) . . ?
C5 N3 Cr1 115.2(3) . . ?
C5 N3 C6 107.4(3) . . ?
C6 N3 Cr1 136.9(3) . . ?
C5 N4 C7 107.1(3) . . ?
C5 N4 C8 129.3(4) . . ?
C7 N4 C8 123.5(4) . . ?
C9 N5 Cr1 136.0(3) . . ?
C12 N5 Cr1 116.0(3) . . ?
C12 N5 C9 107.8(3) . . ?
C10 N6 C11 122.9(4) . . ?
C12 N6 C10 107.4(3) . . ?
C12 N6 C11 129.7(4) . . ?
C13 N7 Cr1 116.4(3) . . ?
C13 N7 C14 107.6(4) . . ?
C14 N7 Cr1 136.0(3) . . ?
C13 N8 C15 107.3(4) . . ?
C13 N8 C16 130.3(4) . . ?
C15 N8 C16 122.3(4) . . ?
N1 C1 H1 125.7 . . ?
N1 C1 C2 108.5(4) . . ?
C2 C1 H1 125.7 . . ?
N2 C2 H2 126.3 . . ?
C1 C2 N2 107.3(4) . . ?
C1 C2 H2 126.3 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 114.4(4) . . ?
N2 C4 N1 109.7(4) . . ?
N2 C4 C5 135.9(4) . . ?
N3 C5 N4 109.4(4) . . ?
N3 C5 C4 114.4(4) . . ?
N4 C5 C4 136.1(4) . . ?
N3 C6 H6 125.9 . . ?
C7 C6 N3 108.2(4) . . ?
C7 C6 H6 125.9 . . ?
N4 C7 H7 126.0 . . ?
C6 C7 N4 107.9(4) . . ?
C6 C7 H7 126.0 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 H9 125.9 . . ?
C10 C9 N5 108.3(4) . . ?
C10 C9 H9 125.9 . . ?
N6 C10 H10 126.2 . . ?
C9 C10 N6 107.5(4) . . ?
C9 C10 H10 126.2 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 N6 109.0(3) . . ?
N5 C12 C13 114.5(4) . . ?
N6 C12 C13 136.4(4) . . ?
N7 C13 N8 109.6(4) . . ?
N7 C13 C12 114.4(3) . . ?
N8 C13 C12 135.7(4) . . ?
N7 C14 H14 126.1 . . ?
C15 C14 N7 107.9(4) . . ?
C15 C14 H14 126.1 . . ?
N8 C15 H15 126.2 . . ?
C14 C15 N8 107.6(4) . . ?
C14 C15 H15 126.2 . . ?
N8 C16 H16A 109.5 . . ?
N8 C16 H16B 109.5 . . ?
N8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O1 H1A 109.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O2 H2A 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19B O3 H3BB 109.5 . . ?
C19A O3 H3AA 109.5 . . ?
O3 C19B H19A 109.5 . . ?
O3 C19B H19B 109.5 . . ?
O3 C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
O3 C19A H19D 109.5 . . ?
O3 C19A H19E 109.5 . . ?
O3 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A Cl3 0.84 2.34 3.148(4) 160.4 . yes
O2 H2A Cl3 0.84 2.29 3.124(5) 171.5 . yes
O3 H3BB Cl3 0.84 2.29 3.126(6) 171.3 . yes

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 179.5(4) . . . . ?
Cr1 N1 C4 N2 -179.9(3) . . . . ?
Cr1 N1 C4 C5 -2.0(5) . . . . ?
Cr1 N3 C5 N4 -171.5(2) . . . . ?
Cr1 N3 C5 C4 11.0(4) . . . . ?
Cr1 N3 C6 C7 170.2(3) . . . . ?
Cr1 N5 C9 C10 -173.5(3) . . . . ?
Cr1 N5 C12 N6 174.5(2) . . . . ?
Cr1 N5 C12 C13 -7.7(4) . . . . ?
Cr1 N7 C13 N8 179.2(2) . . . . ?
Cr1 N7 C13 C12 4.9(4) . . . . ?
Cr1 N7 C14 C15 -178.3(3) . . . . ?
N1 C1 C2 N2 -0.6(6) . . . . ?
N1 C4 C5 N3 -6.0(5) . . . . ?
N1 C4 C5 N4 177.4(4) . . . . ?
N2 C4 C5 N3 171.2(5) . . . . ?
N2 C4 C5 N4 -5.4(9) . . . . ?
N3 C6 C7 N4 0.0(5) . . . . ?
N5 C9 C10 N6 -0.2(5) . . . . ?
N5 C12 C13 N7 1.9(5) . . . . ?
N5 C12 C13 N8 -170.4(4) . . . . ?
N6 C12 C13 N7 178.8(4) . . . . ?
N6 C12 C13 N8 6.5(8) . . . . ?
N7 C14 C15 N8 -0.4(5) . . . . ?
C1 N1 C4 N2 -1.0(5) . . . . ?
C1 N1 C4 C5 176.9(4) . . . . ?
C2 N2 C4 N1 0.7(5) . . . . ?
C2 N2 C4 C5 -176.6(5) . . . . ?
C3 N2 C2 C1 -177.2(5) . . . . ?
C3 N2 C4 N1 177.6(5) . . . . ?
C3 N2 C4 C5 0.3(9) . . . . ?
C4 N1 C1 C2 1.0(6) . . . . ?
C4 N2 C2 C1 0.0(6) . . . . ?
C5 N3 C6 C7 -1.2(4) . . . . ?
C5 N4 C7 C6 1.2(4) . . . . ?
C6 N3 C5 N4 2.0(4) . . . . ?
C6 N3 C5 C4 -175.5(3) . . . . ?
C7 N4 C5 N3 -2.0(4) . . . . ?
C7 N4 C5 C4 174.7(4) . . . . ?
C8 N4 C5 N3 174.1(4) . . . . ?
C8 N4 C5 C4 -9.2(8) . . . . ?
C8 N4 C7 C6 -175.1(4) . . . . ?
C9 N5 C12 N6 -1.1(4) . . . . ?
C9 N5 C12 C13 176.6(3) . . . . ?
C10 N6 C12 N5 1.0(4) . . . . ?
C10 N6 C12 C13 -176.0(4) . . . . ?
C11 N6 C10 C9 178.2(4) . . . . ?
C11 N6 C12 N5 -177.5(4) . . . . ?
C11 N6 C12 C13 5.4(8) . . . . ?
C12 N5 C9 C10 0.8(4) . . . . ?
C12 N6 C10 C9 -0.5(4) . . . . ?
C13 N7 C14 C15 -0.2(5) . . . . ?
C13 N8 C15 C14 0.8(5) . . . . ?
C14 N7 C13 N8 0.7(4) . . . . ?
C14 N7 C13 C12 -173.6(3) . . . . ?
C15 N8 C13 N7 -0.9(4) . . . . ?
C15 N8 C13 C12 171.7(5) . . . . ?
C16 N8 C13 N7 178.8(4) . . . . ?
C16 N8 C13 C12 -8.7(8) . . . . ?
C16 N8 C15 C14 -178.9(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 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.614
