# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1868830'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Cr N8, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C36 H34 Cr F18 N10 P3'
_chemical_formula_weight         1093.64
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H35 Cr1 F18 N10 P3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   20.0625(3)
_cell_length_b                   16.1756(3)
_cell_length_c                   13.5227(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4388.40(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      77.7420
_cell_measurement_theta_min      3.4790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.274
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2204
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 8 0.0879
0 8 -5 0.0884
0 11 0 0.0667
3 0 8 0.0906
-6 4 7 0.0943
10 6 3 0.0703
8 -8 -1 0.0514
-5 -2 -8 0.0738
-10 5 -4 0.0756
-9 8 0 0.0733
-8 -8 0 0.0479
8 9 0 0.0529
-12 -4 0 0.0251
0 4 -8 0.1017

_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.103
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
-5.9591 0.1870 7.8033 -0.1646 -0.6865 0.7083
-0.0132 7.9847 -5.0022 -0.4522 0.8367 0.0084
-0.0160 10.9875 -0.0059 -0.4061 0.7271 0.6334
3.0007 0.0113 7.9978 0.4537 -0.3834 0.7279
-6.0002 4.0014 6.9924 -0.3333 -0.3855 0.8550
9.9863 6.0015 2.9995 0.5482 0.5764 0.6311
8.1009 -8.1715 -0.7741 0.8243 -0.1977 -0.5305
-5.4488 -2.3090 -7.7425 -0.5265 0.1262 -0.8408
-9.7026 5.3496 -3.7708 -0.9714 0.2329 -0.0455
-8.5887 7.8933 0.0052 -0.8712 0.2089 0.4442
-7.6661 -8.4843 0.0838 -0.2030 -0.8464 -0.4924
7.5601 8.5460 0.1216 0.2000 0.8339 0.5144
-11.9872 -4.0009 -0.0027 -0.6630 -0.7018 -0.2474
-0.0083 3.9855 -7.9987 -0.3987 0.7571 -0.4933

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.171
_diffrn_reflns_theta_min         3.510
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  21.00   0.50    0.42    --  -49.30  71.00   4.00  168
  2  ω   -122.00 -74.00   0.50    1.67    --  -84.25-132.00 173.00   96
  3  ω   -111.00 -68.00   0.50    1.67    --  -84.25 -71.00-126.00   86
  4  ω    -82.00 -23.00   0.50    1.67    --  -84.25  49.00-169.00  118
  5  ω     97.00 168.00   0.50    1.67    --  105.75  49.00-169.00  142
  6  ω    -80.00 -43.00   0.50    0.42    --  -49.30   0.00-180.00   74
  7  ω   -110.00 -70.00   0.50    0.42    --  -49.30-125.00   0.00   80
  8  ω     34.00 109.00   0.50    1.67    --  105.75 -99.00   0.00  150
  9  ω     34.00  71.00   0.50    1.67    --  105.75 -37.00  90.00   74
 10  ω     34.00  96.00   0.50    1.67    --  105.75 -57.00 150.00  124
 11  ω     57.00 112.00   0.50    1.67    --  105.75   0.00-150.00  110
 12  ω     63.00 108.00   0.50    1.67    --  105.75   0.00  60.00   90
 13  ω     34.00 109.00   0.50    1.67    --  105.75-125.00 -30.00  150
 14  ω     38.00  71.00   0.50    1.67    --  105.75 -37.00 -90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0675975000
_diffrn_orient_matrix_UB_12      -0.0368418000
_diffrn_orient_matrix_UB_13      0.0314159000
_diffrn_orient_matrix_UB_21      0.0364701000
_diffrn_orient_matrix_UB_22      0.0661932000
_diffrn_orient_matrix_UB_23      -0.0617096000
_diffrn_orient_matrix_UB_31      0.0013622000
_diffrn_orient_matrix_UB_32      0.0577008000
_diffrn_orient_matrix_UB_33      0.0904233000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                7210
_reflns_number_total             7452
_reflns_odcompleteness_completeness 99.93
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.515
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.003(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         7452
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.018
_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)+(0.0515P)²+8.1337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.997(8)
 0.003(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26),
 C29(H29), C30(H30), C31(H31), C32(H32), C17(H17), C16(H16), C15(H15), C14(H14),
  C10(H10), C9(H9), C8(H8), C4(H4), C3(H3), C2(H2), C1(H1)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C6(H6A,H6B,H6C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C)
;
_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 0.63655(3) 0.76980(4) 0.61316(6) 0.01939(16) Uani 1 1 d . . . . .
N6 N 0.72735(19) 0.7908(2) 0.6820(3) 0.0235(8) Uani 1 1 d . . . . .
N7 N 0.65845(19) 0.6582(2) 0.6652(3) 0.0241(8) Uani 1 1 d . . . . .
N8 N 0.55547(18) 0.7010(2) 0.5638(3) 0.0239(8) Uani 1 1 d . . . . .
N5 N 0.58665(18) 0.8005(2) 0.7412(3) 0.0242(8) Uani 1 1 d . . . . .
N3 N 0.61635(17) 0.8862(2) 0.5639(3) 0.0207(7) Uani 1 1 d . . . . .
N1 N 0.6868(2) 0.7517(3) 0.4818(3) 0.0262(8) Uani 1 1 d . . . . .
N4 N 0.6280(2) 0.9367(2) 0.7284(3) 0.0261(8) Uani 1 1 d . . . . .
N2 N 0.6051(2) 0.8318(2) 0.4029(3) 0.0281(9) Uani 1 1 d . . . . .
C18 C 0.7640(2) 0.8604(3) 0.6766(4) 0.0297(10) Uani 1 1 d . . . . .
H18 H 0.749214 0.904500 0.635694 0.036 Uiso 1 1 calc R . . . .
C19 C 0.8222(3) 0.8693(3) 0.7289(5) 0.0404(13) Uani 1 1 d . . . . .
H19 H 0.847456 0.918815 0.723817 0.048 Uiso 1 1 calc R . . . .
C20 C 0.8437(3) 0.8062(4) 0.7885(6) 0.0456(15) Uani 1 1 d . . . . .
H20 H 0.883251 0.812353 0.826491 0.055 Uiso 1 1 calc R . . . .
C21 C 0.8074(3) 0.7332(3) 0.7929(5) 0.0362(12) Uani 1 1 d . . . . .
H21 H 0.821834 0.688724 0.833487 0.043 Uiso 1 1 calc R . . . .
C22 C 0.7500(2) 0.7265(3) 0.7372(4) 0.0258(10) Uani 1 1 d . . . . .
C23 C 0.7113(2) 0.6493(3) 0.7262(4) 0.0239(9) Uani 1 1 d . . . . .
C24 C 0.7255(3) 0.5730(3) 0.7677(4) 0.0319(11) Uani 1 1 d . . . . .
H24 H 0.762911 0.565970 0.809979 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6840(3) 0.5074(3) 0.7460(5) 0.0353(12) Uani 1 1 d . . . . .
H25 H 0.692532 0.454939 0.774895 0.042 Uiso 1 1 calc R . . . .
C26 C 0.6300(3) 0.5165(3) 0.6830(4) 0.0344(12) Uani 1 1 d . . . . .
H26 H 0.602243 0.470868 0.667161 0.041 Uiso 1 1 calc R . . . .
C27 C 0.6177(2) 0.5943(3) 0.6436(4) 0.0254(10) Uani 1 1 d . . . . .
C28 C 0.5604(2) 0.6181(3) 0.5821(4) 0.0257(10) Uani 1 1 d . . . . .
C29 C 0.5120(3) 0.5634(3) 0.5489(4) 0.0344(12) Uani 1 1 d . . . . .
H29 H 0.516234 0.505807 0.560907 0.041 Uiso 1 1 calc R . . . .
C30 C 0.4579(3) 0.5940(4) 0.4984(5) 0.0402(13) Uani 1 1 d . . . . .
H30 H 0.424747 0.557260 0.474173 0.048 Uiso 1 1 calc R . . . .
C31 C 0.4516(3) 0.6787(4) 0.4828(5) 0.0371(12) Uani 1 1 d . . . . .
H31 H 0.413906 0.700785 0.449473 0.045 Uiso 1 1 calc R . . . .
C32 C 0.5014(2) 0.7295(3) 0.5170(4) 0.0297(10) Uani 1 1 d . . . . .
H32 H 0.497242 0.787454 0.507086 0.036 Uiso 1 1 calc R . . . .
C17 C 0.5528(3) 0.7415(3) 0.7926(4) 0.0316(11) Uani 1 1 d . . . . .
H17 H 0.544282 0.689866 0.761602 0.038 Uiso 1 1 calc R . . . .
C16 C 0.5306(3) 0.7536(4) 0.8870(5) 0.0382(12) Uani 1 1 d . . . . .
H16 H 0.508013 0.710871 0.921588 0.046 Uiso 1 1 calc R . . . .
C15 C 0.5418(3) 0.8296(4) 0.9310(4) 0.0410(13) Uani 1 1 d . . . . .
H15 H 0.527629 0.839307 0.997062 0.049 Uiso 1 1 calc R . . . .
C14 C 0.5734(3) 0.8909(3) 0.8788(4) 0.0343(11) Uani 1 1 d . . . . .
H14 H 0.580450 0.943687 0.907758 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5950(2) 0.8748(3) 0.7826(4) 0.0248(9) Uani 1 1 d . . . . .
C12 C 0.6544(3) 1.0066(3) 0.7856(5) 0.0364(12) Uani 1 1 d . . . . .
H12A H 0.617911 1.043981 0.803229 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.687335 1.036466 0.745647 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.675735 0.985920 0.845914 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.6160(2) 0.9515(3) 0.6280(4) 0.0233(9) Uani 1 1 d . . . . .
C10 C 0.6058(2) 1.0316(3) 0.5941(4) 0.0312(11) Uani 1 1 d . . . . .
H10 H 0.605011 1.076549 0.639216 0.037 Uiso 1 1 calc R . . . .
C9 C 0.5970(3) 1.0450(3) 0.4954(5) 0.0372(12) Uani 1 1 d . . . . .
H9 H 0.591745 1.099852 0.471565 0.045 Uiso 1 1 calc R . . . .
C8 C 0.5957(3) 0.9794(3) 0.4296(4) 0.0327(11) Uani 1 1 d . . . . .
H8 H 0.588023 0.988110 0.361092 0.039 Uiso 1 1 calc R . . . .
C7 C 0.6060(2) 0.9007(3) 0.4671(4) 0.0255(10) Uani 1 1 d . . . . .
C6 C 0.5639(3) 0.8405(4) 0.3131(5) 0.0429(14) Uani 1 1 d . . . . .
H6A H 0.521568 0.867018 0.330124 0.064 Uiso 1 1 calc GR . . . .
H6B H 0.555269 0.785683 0.284959 0.064 Uiso 1 1 calc GR . . . .
H6C H 0.587672 0.874452 0.264488 0.064 Uiso 1 1 calc GR . . . .
C5 C 0.6611(2) 0.7804(3) 0.3969(4) 0.0262(10) Uani 1 1 d . . . . .
C4 C 0.6896(3) 0.7602(3) 0.3055(4) 0.0351(12) Uani 1 1 d . . . . .
H4 H 0.669976 0.779035 0.245669 0.042 Uiso 1 1 calc R . . . .
C3 C 0.7467(3) 0.7126(4) 0.3035(4) 0.0393(13) Uani 1 1 d . . . . .
H3 H 0.766772 0.698282 0.242166 0.047 Uiso 1 1 calc R . . . .
C2 C 0.7743(3) 0.6859(3) 0.3913(5) 0.0367(12) Uani 1 1 d . . . . .
H2 H 0.814414 0.654631 0.391487 0.044 Uiso 1 1 calc R . . . .
C1 C 0.7431(2) 0.7050(3) 0.4779(4) 0.0293(11) Uani 1 1 d . . . . .
H1 H 0.761450 0.684919 0.537995 0.035 Uiso 1 1 calc R . . . .
P1 P 0.40587(6) 0.93495(9) 0.60638(13) 0.0363(3) Uani 1 1 d . . . . .
F1 F 0.4302(3) 1.0277(2) 0.6043(4) 0.0772(13) Uani 1 1 d . . . . .
F2 F 0.3714(2) 0.9482(3) 0.7099(4) 0.0747(14) Uani 1 1 d . . . . .
F3 F 0.3792(2) 0.8422(2) 0.6032(4) 0.0659(12) Uani 1 1 d . . . . .
F4 F 0.4407(3) 0.9206(3) 0.5008(4) 0.0772(15) Uani 1 1 d . . . . .
F5 F 0.3396(3) 0.9626(4) 0.5504(5) 0.0929(18) Uani 1 1 d . . . . .
F6 F 0.4715(2) 0.9044(4) 0.6555(5) 0.0887(17) Uani 1 1 d . . . . .
P2 P 0.57974(7) 0.27862(8) 0.66073(13) 0.0379(3) Uani 1 1 d . . . . .
F7 F 0.5956(2) 0.2067(2) 0.7379(4) 0.0721(14) Uani 1 1 d . . . . .
F8 F 0.6472(2) 0.3241(2) 0.6885(5) 0.0820(18) Uani 1 1 d . . . . .
F9 F 0.6156(4) 0.2292(3) 0.5759(6) 0.133(4) Uani 1 1 d . . . . .
F10 F 0.5626(3) 0.3508(2) 0.5844(3) 0.0693(13) Uani 1 1 d . . . . .
F11 F 0.5132(2) 0.2325(3) 0.6350(3) 0.0760(15) Uani 1 1 d . . . . .
F12 F 0.5435(2) 0.3288(3) 0.7445(4) 0.0712(13) Uani 1 1 d . . . . .
P3 P 0.30935(13) 0.41040(14) 0.53978(14) 0.0677(6) Uani 1 1 d . . . . .
F13 F 0.2487(3) 0.3671(3) 0.4927(5) 0.0908(17) Uani 1 1 d . . . . .
F14 F 0.3610(4) 0.3863(6) 0.4452(5) 0.136(3) Uani 1 1 d . . . . .
F15 F 0.3402(3) 0.3217(3) 0.5902(5) 0.0989(19) Uani 1 1 d . . . . .
F16 F 0.3816(4) 0.4467(6) 0.5849(6) 0.174(5) Uani 1 1 d . . . . .
F17 F 0.2730(3) 0.4331(3) 0.6382(4) 0.0873(17) Uani 1 1 d . . . . .
F18 F 0.2913(3) 0.4957(3) 0.4893(4) 0.0736(13) Uani 1 1 d . . . . .
N33 N 0.5195(3) 0.4474(3) 0.2985(5) 0.0531(14) Uani 1 1 d . . . . .
C34 C 0.5485(3) 0.5071(4) 0.3046(5) 0.0391(13) Uani 1 1 d . . . . .
C35 C 0.5879(3) 0.5829(4) 0.3118(6) 0.0482(15) Uani 1 1 d . . . . .
H35A H 0.590883 0.609020 0.246584 0.072 Uiso 1 1 calc GR . . . .
H35B H 0.632779 0.569541 0.335532 0.072 Uiso 1 1 calc GR . . . .
H35C H 0.566437 0.621068 0.358308 0.072 Uiso 1 1 calc GR . . . .
N36 N 0.6931(4) 0.4761(6) 0.4583(6) 0.080(2) Uani 1 1 d . . . . .
C37 C 0.7240(4) 0.4224(5) 0.4883(6) 0.0551(17) Uani 1 1 d . . . . .
C38 C 0.7627(4) 0.3553(5) 0.5262(8) 0.076(3) Uani 1 1 d . . . . .
H38A H 0.795726 0.338491 0.476740 0.115 Uiso 1 1 calc GR . . . .
H38B H 0.733272 0.308513 0.541037 0.115 Uiso 1 1 calc GR . . . .
H38C H 0.785527 0.372771 0.586717 0.115 Uiso 1 1 calc GR . . . .


_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 N6 2.074(4) . ?
Cr1 N7 1.987(4) . ?
Cr1 N8 2.081(4) . ?
Cr1 N5 2.060(4) . ?
Cr1 N3 2.038(4) . ?
Cr1 N1 2.064(4) . ?
N6 C18 1.347(6) . ?
N6 C22 1.359(6) . ?
N7 C23 1.352(6) . ?
N7 C27 1.349(6) . ?
N8 C28 1.368(6) . ?
N8 C32 1.338(7) . ?
N5 C17 1.362(6) . ?
N5 C13 1.337(6) . ?
N3 C11 1.367(6) . ?
N3 C7 1.345(7) . ?
N1 C5 1.341(7) . ?
N1 C1 1.359(6) . ?
N4 C13 1.406(6) . ?
N4 C12 1.468(6) . ?
N4 C11 1.400(7) . ?
N2 C7 1.412(6) . ?
N2 C6 1.476(7) . ?
N2 C5 1.400(6) . ?
C18 C19 1.373(8) . ?
C19 C20 1.369(9) . ?
C20 C21 1.389(8) . ?
C21 C22 1.381(7) . ?
C22 C23 1.476(6) . ?
C23 C24 1.385(7) . ?
C24 C25 1.381(8) . ?
C25 C26 1.385(8) . ?
C26 C27 1.389(7) . ?
C27 C28 1.471(7) . ?
C28 C29 1.387(7) . ?
C29 C30 1.375(8) . ?
C30 C31 1.393(8) . ?
C31 C32 1.374(7) . ?
C17 C16 1.366(8) . ?
C16 C15 1.384(8) . ?
C15 C14 1.373(8) . ?
C14 C13 1.396(7) . ?
C11 C10 1.388(6) . ?
C10 C9 1.363(8) . ?
C9 C8 1.384(8) . ?
C8 C7 1.386(7) . ?
C5 C4 1.401(7) . ?
C4 C3 1.380(8) . ?
C3 C2 1.380(9) . ?
C2 C1 1.363(8) . ?
P1 F1 1.578(4) . ?
P1 F2 1.577(5) . ?
P1 F3 1.594(4) . ?
P1 F4 1.607(5) . ?
P1 F5 1.594(5) . ?
P1 F6 1.555(4) . ?
P2 F7 1.595(5) . ?
P2 F8 1.585(4) . ?
P2 F9 1.573(5) . ?
P2 F10 1.595(5) . ?
P2 F11 1.567(4) . ?
P2 F12 1.572(4) . ?
P3 F13 1.542(5) . ?
P3 F14 1.691(7) . ?
P3 F15 1.705(6) . ?
P3 F16 1.678(7) . ?
P3 F17 1.561(5) . ?
P3 F18 1.582(5) . ?
N33 C34 1.130(8) . ?
C34 C35 1.463(8) . ?
N36 C37 1.141(11) . ?
C37 C38 1.430(12) . ?

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
N6 Cr1 N8 156.69(16) . . ?
N7 Cr1 N6 78.21(16) . . ?
N7 Cr1 N8 78.50(16) . . ?
N7 Cr1 N5 91.66(17) . . ?
N7 Cr1 N3 177.81(17) . . ?
N7 Cr1 N1 93.88(17) . . ?
N5 Cr1 N6 90.59(16) . . ?
N5 Cr1 N8 91.08(15) . . ?
N5 Cr1 N1 174.19(16) . . ?
N3 Cr1 N6 99.79(15) . . ?
N3 Cr1 N8 103.51(15) . . ?
N3 Cr1 N5 87.45(16) . . ?
N3 Cr1 N1 86.95(16) . . ?
N1 Cr1 N6 88.86(16) . . ?
N1 Cr1 N8 91.71(16) . . ?
C18 N6 Cr1 126.3(3) . . ?
C18 N6 C22 119.2(4) . . ?
C22 N6 Cr1 114.5(3) . . ?
C23 N7 Cr1 119.1(3) . . ?
C27 N7 Cr1 119.0(3) . . ?
C27 N7 C23 121.7(4) . . ?
C28 N8 Cr1 114.2(3) . . ?
C32 N8 Cr1 127.0(3) . . ?
C32 N8 C28 118.8(4) . . ?
C17 N5 Cr1 120.2(3) . . ?
C13 N5 Cr1 120.5(3) . . ?
C13 N5 C17 118.6(4) . . ?
C11 N3 Cr1 120.5(3) . . ?
C7 N3 Cr1 120.6(3) . . ?
C7 N3 C11 118.8(4) . . ?
C5 N1 Cr1 119.9(3) . . ?
C5 N1 C1 118.6(4) . . ?
C1 N1 Cr1 121.2(4) . . ?
C13 N4 C12 116.3(4) . . ?
C11 N4 C13 123.1(4) . . ?
C11 N4 C12 116.2(4) . . ?
C7 N2 C6 116.0(4) . . ?
C5 N2 C7 119.6(4) . . ?
C5 N2 C6 117.2(4) . . ?
N6 C18 C19 121.6(5) . . ?
C20 C19 C18 119.6(5) . . ?
C19 C20 C21 119.6(5) . . ?
C22 C21 C20 118.8(5) . . ?
N6 C22 C21 121.2(4) . . ?
N6 C22 C23 114.6(4) . . ?
C21 C22 C23 124.0(5) . . ?
N7 C23 C22 112.6(4) . . ?
N7 C23 C24 120.2(4) . . ?
C24 C23 C22 127.2(5) . . ?
C25 C24 C23 118.3(5) . . ?
C24 C25 C26 121.4(5) . . ?
C25 C26 C27 118.1(5) . . ?
N7 C27 C26 120.2(5) . . ?
N7 C27 C28 113.3(4) . . ?
C26 C27 C28 126.3(4) . . ?
N8 C28 C27 114.5(4) . . ?
N8 C28 C29 121.1(5) . . ?
C29 C28 C27 124.3(4) . . ?
C30 C29 C28 119.0(5) . . ?
C29 C30 C31 120.0(5) . . ?
C32 C31 C30 118.2(5) . . ?
N8 C32 C31 122.8(5) . . ?
N5 C17 C16 122.6(5) . . ?
C17 C16 C15 118.5(5) . . ?
C14 C15 C16 119.6(5) . . ?
C15 C14 C13 119.3(5) . . ?
N5 C13 N4 118.8(4) . . ?
N5 C13 C14 121.3(5) . . ?
C14 C13 N4 120.0(4) . . ?
N3 C11 N4 118.8(4) . . ?
N3 C11 C10 120.8(5) . . ?
C10 C11 N4 120.3(4) . . ?
C9 C10 C11 119.4(5) . . ?
C10 C9 C8 120.6(5) . . ?
C9 C8 C7 117.8(5) . . ?
N3 C7 N2 117.5(4) . . ?
N3 C7 C8 122.6(5) . . ?
C8 C7 N2 119.9(5) . . ?
N1 C5 N2 117.7(4) . . ?
N1 C5 C4 121.1(5) . . ?
N2 C5 C4 121.2(5) . . ?
C3 C4 C5 119.1(5) . . ?
C4 C3 C2 119.4(5) . . ?
C1 C2 C3 118.9(5) . . ?
N1 C1 C2 122.8(5) . . ?
F1 P1 F3 177.0(3) . . ?
F1 P1 F4 89.3(3) . . ?
F1 P1 F5 89.0(3) . . ?
F2 P1 F1 91.3(3) . . ?
F2 P1 F3 90.3(3) . . ?
F2 P1 F4 179.5(3) . . ?
F2 P1 F5 91.0(3) . . ?
F3 P1 F4 89.2(3) . . ?
F5 P1 F3 88.4(3) . . ?
F5 P1 F4 89.0(3) . . ?
F6 P1 F1 92.8(3) . . ?
F6 P1 F2 92.0(3) . . ?
F6 P1 F3 89.8(3) . . ?
F6 P1 F4 88.0(3) . . ?
F6 P1 F5 176.5(4) . . ?
F7 P2 F10 179.0(3) . . ?
F8 P2 F7 90.8(2) . . ?
F8 P2 F10 89.8(2) . . ?
F9 P2 F7 90.9(4) . . ?
F9 P2 F8 91.1(4) . . ?
F9 P2 F10 89.9(4) . . ?
F11 P2 F7 88.2(2) . . ?
F11 P2 F8 178.9(3) . . ?
F11 P2 F9 89.2(3) . . ?
F11 P2 F10 91.2(3) . . ?
F11 P2 F12 90.7(3) . . ?
F12 P2 F7 89.9(3) . . ?
F12 P2 F8 89.1(3) . . ?
F12 P2 F9 179.3(4) . . ?
F12 P2 F10 89.3(3) . . ?
F13 P3 F14 93.8(4) . . ?
F13 P3 F15 94.0(3) . . ?
F13 P3 F16 172.1(5) . . ?
F13 P3 F17 95.2(4) . . ?
F13 P3 F18 92.1(3) . . ?
F14 P3 F15 83.4(4) . . ?
F16 P3 F14 80.0(5) . . ?
F16 P3 F15 80.5(4) . . ?
F17 P3 F14 170.0(4) . . ?
F17 P3 F15 91.6(3) . . ?
F17 P3 F16 90.6(4) . . ?
F17 P3 F18 93.2(3) . . ?
F18 P3 F14 90.9(4) . . ?
F18 P3 F15 171.9(3) . . ?
F18 P3 F16 92.8(4) . . ?
N33 C34 C35 178.2(6) . . ?
N36 C37 C38 179.9(11) . . ?

_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 1.587
_oxdiff_exptl_absorpt_empirical_full_min 0.816
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.997(8)
2 0.003(8)

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1868831'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2018-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Br3 Cr N5'
_chemical_formula_sum            'C17 H17 Br3 Cr N5'
_chemical_formula_weight         583.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H17 Br3 Cr1 N5'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   9.35425(14)
_cell_length_b                   15.1963(2)
_cell_length_c                   13.72684(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.8596(13)
_cell_angle_gamma                90
_cell_volume                     1941.08(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      70.4460
_cell_measurement_theta_min      4.3270
_shelx_estimated_absorpt_T_max   0.262
_shelx_estimated_absorpt_T_min   0.139
_exptl_absorpt_coefficient_mu    12.180
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            'dark green'
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0659
1 0 -1 0.0510
0 2 1 0.1189
0 -1 0 0.0810
1 1 0 0.1201
1 -1 0 0.1033
0 0 -1 0.0907
0 0 1 0.0698

_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.15
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
-0.9993 -0.0031 0.0009 -0.0752 -0.1187 0.0872
0.9989 0.0035 -0.9996 0.1688 0.0604 -0.0643
-0.0017 1.9982 1.0006 -0.1195 -0.0497 -0.1923
0.0010 -0.9993 -0.0010 0.0129 0.0540 0.0847
0.9982 1.0024 0.0001 0.0623 0.0647 -0.1719
1.0003 -0.9962 -0.0019 0.0881 0.1728 -0.0025
-0.0004 0.0004 -0.9987 0.0937 -0.0584 0.0230
0.0004 -0.0004 0.9987 -0.0937 0.0584 -0.0230

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17654
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.471
_diffrn_reflns_theta_min         4.353
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -27.00   1.00    1.00    --  -41.64 -38.00   0.00   89
  2  ω    -92.00 -34.00   1.00    1.00    --  -41.64 125.00 -60.00   58
  3  ω    -27.00  -2.00   1.00    1.00    --  -41.64 125.00 -60.00   25
  4  ω      1.00  27.00   1.00    1.00    --   41.64 -99.00 -60.00   26
  5  ω     98.00 140.00   1.00    1.65    --  100.00 125.00-120.00   42
  6  ω    113.00 167.00   1.00    3.21    --  100.00 125.00-150.00   54
  7  ω     29.00 126.00   1.00    3.21    --  100.00 -61.00-180.00   97
  8  ω     36.00 107.00   1.00    3.21    --  100.00-125.00-180.00   71
  9  ω     71.00 161.00   1.00    3.21    --  100.00  61.00 -30.00   90
 10  ω     73.00 174.00   1.00    3.21    --  100.00  30.00  60.00  101
 11  ω      0.00  26.00   1.00    1.00    --  -41.74   0.00-150.00   26
 12  ω    -68.00 -28.00   1.00    1.00    --  -41.74 -57.00  30.00   40
 13  ω    -41.00 -15.00   1.00    1.00    --  -41.74   0.00-150.00   26
 14  ω    -93.00 -30.00   1.00    1.00    --  -41.74 -38.00  60.00   63
 15  ω   -124.00 -69.00   1.00    1.00    --  -41.74   0.00-150.00   55
 16  ω     39.00 115.00   1.00    3.21    --  100.00-125.00-150.00   76
 17  ω     67.00  92.00   1.00    3.21    --  100.00  77.00  30.00   25
 18  ω     71.00 152.00   1.00    3.21    --  100.00  61.00  90.00   81
 19  ω     84.00 110.00   1.00    3.21    --  100.00-125.00 -60.00   26
 20  ω    147.00 172.00   1.00    3.21    --  100.00  61.00  60.00   25
 21  ω    150.00 175.00   1.00    3.21    --  100.00  77.00  90.00   25
 22  ω     73.00  99.00   1.00    3.21    --  100.00  61.00  60.00   26
 23  ω    148.00 173.00   1.00    3.21    --  100.00  77.00  30.00   25
 24  ω     67.00  93.00   1.00    3.21    --  100.00  77.00  60.00   26
 25  ω    145.00 171.00   1.00    3.21    --  100.00  61.00 120.00   26
 26  ω     82.00 134.00   1.00    3.21    --  100.00  61.00 120.00   52
 27  ω    131.00 171.00   1.00    3.21    --  100.00  45.00 -90.00   40
 28  ω     74.00 100.00   1.00    3.21    --  100.00  45.00  90.00   26
 29  ω    122.00 172.00   1.00    3.21    --  100.00  77.00   0.00   50
 30  ω     71.00  96.00   1.00    3.21    --  100.00  61.00  30.00   25
 31  ω     68.00  93.00   1.00    3.21    --  100.00  77.00  90.00   25
;
_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      0.0751800000
_diffrn_orient_matrix_UB_12      -0.0127524000
_diffrn_orient_matrix_UB_13      -0.0938271000
_diffrn_orient_matrix_UB_21      0.1190279000
_diffrn_orient_matrix_UB_22      -0.0540061000
_diffrn_orient_matrix_UB_23      0.0583718000
_diffrn_orient_matrix_UB_31      -0.0870509000
_diffrn_orient_matrix_UB_32      -0.0848049000
_diffrn_orient_matrix_UB_33      -0.0229945000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3393
_reflns_number_total             3696
_reflns_odcompleteness_completeness 99.94
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.038
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1247
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C19(H19),
 C20(H20), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C17(H17A,H17B,H17C)
;
_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
Br1 Br 0.58885(4) 0.33802(3) 0.11558(2) 0.04246(15) Uani 1 1 d . . . . .
Br2 Br 0.61392(4) 0.43654(3) 0.34629(3) 0.04624(16) Uani 1 1 d . . . . .
Br3 Br 0.31457(4) 0.31786(3) 0.40817(3) 0.04383(16) Uani 1 1 d . . . . .
Cr1 Cr 0.45023(5) 0.32606(3) 0.26192(3) 0.03019(17) Uani 1 1 d . . . . .
N1 N 0.5801(3) 0.22493(19) 0.31898(19) 0.0346(6) Uani 1 1 d . . . . .
N2 N 0.5275(4) 0.1422(2) 0.1755(2) 0.0438(7) Uani 1 1 d . . . . .
N3 N 0.3204(3) 0.2288(2) 0.19383(18) 0.0357(6) Uani 1 1 d . . . . .
N4 N 0.1140(3) 0.3167(3) 0.2086(3) 0.0536(9) Uani 1 1 d . . . . .
N5 N 0.3058(3) 0.4163(2) 0.1942(2) 0.0415(6) Uani 1 1 d . . . . .
C6 C 0.6509(4) 0.2318(2) 0.4096(2) 0.0402(7) Uani 1 1 d . . . . .
H6 H 0.626310 0.278974 0.450128 0.048 Uiso 1 1 calc R . . . .
C7 C 0.7560(5) 0.1746(3) 0.4461(3) 0.0494(9) Uani 1 1 d . . . . .
H7 H 0.804179 0.182601 0.509830 0.059 Uiso 1 1 calc R . . . .
C8 C 0.7903(4) 0.1049(3) 0.3883(3) 0.0529(10) Uani 1 1 d . . . . .
H8 H 0.863497 0.064482 0.411392 0.063 Uiso 1 1 calc R . . . .
C9 C 0.7168(5) 0.0948(3) 0.2966(3) 0.0535(10) Uani 1 1 d . . . . .
H9 H 0.738864 0.047224 0.255782 0.064 Uiso 1 1 calc R . . . .
C10 C 0.6094(4) 0.1552(2) 0.2644(2) 0.0395(7) Uani 1 1 d . . . . .
C11 C 0.5923(6) 0.0929(3) 0.0988(3) 0.0612(12) Uani 1 1 d . . . . .
H11A H 0.589386 0.029792 0.113061 0.092 Uiso 1 1 calc GR . . . .
H11B H 0.692377 0.111544 0.097282 0.092 Uiso 1 1 calc GR . . . .
H11C H 0.538442 0.104654 0.035149 0.092 Uiso 1 1 calc GR . . . .
C12 C 0.3795(4) 0.1537(3) 0.1638(2) 0.0417(8) Uani 1 1 d . . . . .
C13 C 0.2946(6) 0.0859(3) 0.1200(3) 0.0574(11) Uani 1 1 d . . . . .
H13 H 0.337504 0.033768 0.098322 0.069 Uiso 1 1 calc R . . . .
C14 C 0.1498(6) 0.0962(4) 0.1093(3) 0.0648(14) Uani 1 1 d . . . . .
H14 H 0.090872 0.050836 0.079203 0.078 Uiso 1 1 calc R . . . .
C15 C 0.0871(5) 0.1712(3) 0.1412(3) 0.0578(12) Uani 1 1 d . . . . .
H15 H -0.014468 0.177279 0.135770 0.069 Uiso 1 1 calc R . . . .
C16 C 0.1759(4) 0.2382(3) 0.1816(2) 0.0447(8) Uani 1 1 d . . . . .
C17 C -0.0300(5) 0.3113(5) 0.2419(5) 0.0861(19) Uani 1 1 d . . . . .
H17A H -0.047195 0.363298 0.281222 0.129 Uiso 1 1 calc GR . . . .
H17B H -0.036679 0.258185 0.281720 0.129 Uiso 1 1 calc GR . . . .
H17C H -0.102140 0.308650 0.184963 0.129 Uiso 1 1 calc GR . . . .
C18 C 0.1653(4) 0.3997(3) 0.1820(3) 0.0496(9) Uani 1 1 d . . . . .
C19 C 0.0675(5) 0.4628(4) 0.1409(3) 0.0623(12) Uani 1 1 d . . . . .
H19 H -0.032736 0.451112 0.134701 0.075 Uiso 1 1 calc R . . . .
C20 C 0.1173(6) 0.5405(4) 0.1102(3) 0.0678(14) Uani 1 1 d . . . . .
H20 H 0.051883 0.582866 0.080755 0.081 Uiso 1 1 calc R . . . .
C21 C 0.2654(6) 0.5589(3) 0.1215(3) 0.0594(12) Uani 1 1 d . . . . .
H21 H 0.302670 0.613362 0.101346 0.071 Uiso 1 1 calc R . . . .
C22 C 0.3531(5) 0.4939(3) 0.1634(3) 0.0501(9) Uani 1 1 d . . . . .
H22 H 0.453744 0.504467 0.171045 0.060 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cr1 2.5062(5) . ?
Br2 Cr1 2.4784(6) . ?
Br3 Cr1 2.4852(5) . ?
Cr1 N1 2.063(3) . ?
Cr1 N3 2.074(3) . ?
Cr1 N5 2.077(3) . ?
N1 C6 1.352(4) . ?
N1 C10 1.342(5) . ?
N2 C10 1.388(5) . ?
N2 C11 1.471(5) . ?
N2 C12 1.388(5) . ?
N3 C12 1.351(5) . ?
N3 C16 1.352(5) . ?
N4 C16 1.393(6) . ?
N4 C17 1.468(6) . ?
N4 C18 1.410(6) . ?
N5 C18 1.333(5) . ?
N5 C22 1.343(5) . ?
C6 C7 1.369(5) . ?
C7 C8 1.380(6) . ?
C8 C9 1.380(6) . ?
C9 C10 1.398(6) . ?
C12 C13 1.398(5) . ?
C13 C14 1.357(8) . ?
C14 C15 1.374(8) . ?
C15 C16 1.393(6) . ?
C18 C19 1.403(6) . ?
C19 C20 1.352(9) . ?
C20 C21 1.406(9) . ?
C21 C22 1.372(6) . ?

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
Br2 Cr1 Br1 88.85(2) . . ?
Br2 Cr1 Br3 89.92(2) . . ?
Br3 Cr1 Br1 178.62(3) . . ?
N1 Cr1 Br1 91.46(8) . . ?
N1 Cr1 Br2 90.88(8) . . ?
N1 Cr1 Br3 89.17(7) . . ?
N1 Cr1 N3 86.30(12) . . ?
N1 Cr1 N5 173.06(12) . . ?
N3 Cr1 Br1 91.01(8) . . ?
N3 Cr1 Br2 177.17(9) . . ?
N3 Cr1 Br3 90.26(7) . . ?
N3 Cr1 N5 86.83(13) . . ?
N5 Cr1 Br1 87.69(8) . . ?
N5 Cr1 Br2 95.98(9) . . ?
N5 Cr1 Br3 91.84(8) . . ?
C6 N1 Cr1 120.4(2) . . ?
C10 N1 Cr1 121.5(2) . . ?
C10 N1 C6 117.7(3) . . ?
C10 N2 C11 118.1(3) . . ?
C10 N2 C12 122.6(3) . . ?
C12 N2 C11 117.4(3) . . ?
C12 N3 Cr1 120.0(2) . . ?
C12 N3 C16 119.1(3) . . ?
C16 N3 Cr1 120.8(3) . . ?
C16 N4 C17 117.0(4) . . ?
C16 N4 C18 122.4(3) . . ?
C18 N4 C17 118.6(4) . . ?
C18 N5 Cr1 121.3(3) . . ?
C18 N5 C22 118.6(3) . . ?
C22 N5 Cr1 120.1(3) . . ?
N1 C6 C7 123.6(3) . . ?
C6 C7 C8 118.5(4) . . ?
C7 C8 C9 119.1(4) . . ?
C8 C9 C10 119.3(4) . . ?
N1 C10 N2 118.5(3) . . ?
N1 C10 C9 121.6(3) . . ?
N2 C10 C9 119.9(3) . . ?
N2 C12 C13 118.2(4) . . ?
N3 C12 N2 120.4(3) . . ?
N3 C12 C13 121.4(4) . . ?
C14 C13 C12 118.6(5) . . ?
C13 C14 C15 121.0(4) . . ?
C14 C15 C16 118.5(4) . . ?
N3 C16 N4 119.6(3) . . ?
N3 C16 C15 121.4(4) . . ?
C15 C16 N4 119.0(4) . . ?
N5 C18 N4 119.6(3) . . ?
N5 C18 C19 121.0(5) . . ?
C19 C18 N4 119.4(4) . . ?
C20 C19 C18 119.4(5) . . ?
C19 C20 C21 120.4(4) . . ?
C22 C21 C20 116.3(5) . . ?
N5 C22 C21 124.2(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 1.920
_oxdiff_exptl_absorpt_empirical_full_min 0.541
####################################################################### 
# 
# 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 1868832'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C35 H32 Cr N8 O2, C F3 O3 S, 2(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C42 H41 Cr F15 N11 O5 P2 S'
_chemical_formula_weight         1210.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H41 Cr1 F15 N11 O5 P2 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.9089(6)
_cell_length_b                   12.6435(8)
_cell_length_c                   19.9341(10)
_cell_angle_alpha                74.089(5)
_cell_angle_beta                 75.790(5)
_cell_angle_gamma                69.487(6)
_cell_volume                     2666.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7429
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      68.3040
_cell_measurement_theta_min      3.8030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.655
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1230
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0892
0 0 -1 0.1152
1 0 1 0.1591
-1 0 -1 0.1261
0 1 1 0.0061
0 -1 -1 0.0171

_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.023
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
0.0005 0.0019 0.9999 0.0094 0.0646 0.0487
-0.0005 -0.0019 -0.9999 -0.0094 -0.0646 -0.0487
0.9998 -0.0005 0.9981 0.0360 0.1246 -0.0751
-0.9998 0.0005 -0.9981 -0.0360 -0.1246 0.0751
0.0026 1.0002 0.9996 -0.1214 0.0438 0.0560
-0.0026 -1.0002 -0.9996 0.1214 -0.0438 -0.0560

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20526
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.915
_diffrn_reflns_theta_min         3.816
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  -6.00   1.00    1.00    --  -38.13 125.00  90.00   27
  2  ω    -89.00 -12.00   1.00    1.00    --  -38.13 125.00 150.00   77
  3  ω   -113.00  -6.00   1.00    1.00    --  -38.13 -57.00  30.00  107
  4  ω     11.00 109.00   1.00    1.00    --   38.13  57.00 150.00   98
  5  ω    -38.00  68.00   1.00    1.00    --   38.13 -77.00 -60.00  106
  6  ω     87.00 136.00   1.00    2.50    --  100.00 -77.00  90.00   49
  7  ω    127.00 164.00   1.00    2.50    --  100.00  45.00-120.00   37
  8  ω     23.00  54.00   1.00    2.50    --  100.00 -45.00-150.00   31
  9  ω     65.00 178.00   1.00    2.50    --  100.00  30.00-150.00  113
 10  ω     69.00 159.00   1.00    2.50    --  100.00  45.00 -60.00   90
 11  ω     83.00 113.00   1.00    2.50    --  100.00-111.00-150.00   30
 12  ω     16.00  77.00   1.00    2.50    --  100.00 -77.00  90.00   61
 13  ω    102.00 166.00   1.00    2.50    --  100.00 111.00 120.00   64
 14  ω    126.00 151.00   1.00    2.50    --  100.00 178.00 120.00   25
 15  ω     61.00 113.00   1.00    2.50    --  100.00-111.00   0.00   52
 16  ω     33.00 113.00   1.00    2.50    --  100.00-111.00  90.00   80
 17  ω     27.00  54.00   1.00    2.50    --  100.00-111.00   0.00   27
 18  ω     17.00  75.00   1.00    2.50    --  100.00 -94.00 150.00   58
 19  ω     56.00 101.00   1.00    2.50    --  100.00-111.00 -60.00   45
 20  ω    109.00 175.00   1.00    2.50    --  100.00 111.00 150.00   66
 21  ω     24.00  84.00   1.00    2.50    --  100.00 -94.00-120.00   60
 22  ω    103.00 130.00   1.00    2.50    --  100.00 111.00-120.00   27
 23  ω     79.00 123.00   1.00    2.50    --  100.00 -45.00-150.00   44
 24  ω     78.00 111.00   1.00    2.50    --  100.00  61.00-180.00   33
;
_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      0.0263372000
_diffrn_orient_matrix_UB_12      -0.1311019000
_diffrn_orient_matrix_UB_13      0.0096616000
_diffrn_orient_matrix_UB_21      0.0600911000
_diffrn_orient_matrix_UB_22      -0.0209200000
_diffrn_orient_matrix_UB_23      0.0645993000
_diffrn_orient_matrix_UB_31      -0.1237430000
_diffrn_orient_matrix_UB_32      0.0076495000
_diffrn_orient_matrix_UB_33      0.0487270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7857
_reflns_number_total             9722
_reflns_odcompleteness_completeness 99.86
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         9722
_refine_ls_number_restraints     485
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.044
_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)+(0.0975P)²+1.5066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1695
_refine_special_details          
;
One PF6 anion is disordered and was refined using geometrical restraints (sam distances on PF and F-F bond lengths) 
and restraints /constraints on anisotropic displacement parameters.




SADI P2A F7A P2A F8A P2A F9A P2A F10A P2A F11A P2A F12A
SADI 0.04 F12A F9A F12A F11A F12A F10A F12A F8A F8A F9A F9A F11A F11A F10A =
 F10A F8A F7A F8A F7A F10A F7A F11A F7A F9A F9A F8A F8A F10A F10A F11A F11A F9A
SADI 0.04 F7B F8B F7B F10B F7B F11B F7B F9B F9B F8B F8B F10B F10B F11B F11B =
 F9B F12B F9B F12B F11B F12B F10B F12B F8B F8B F9B F9B F11B F11B F10B F10B F8B
SADI P2B F7B P2B F8B P2B F9B P2B F12B P2B F11B P2B F10B

RIGU P2B > F12B
RIGU P2A > F12A
EADP F11B F11A



The ester function on the ligand is also disordered and was refined using two components. 
The following restraints were applied on distances and anisotropic displacement parameters:





DFIX 1.5 C37A C36A C37B C36B
DFIX 1.2 O34B C33B O34A C33A
DFIX 1.45 0.01 O35B C36B O35A C36A
DFIX 2.375 0.04 O35A C37A
DFIX 2.375 0.04 C37B O35B
DFIX 1.34 0.01 O35B C33B O35A C33A
SADI C33A C25 C33B C25
SIMU O34A O34B C33B C33A O35A O35B C36A C36B C37B C37A
RIGU O34A O35A C25 C33A C36A C37A
RIGU O34B O35B C25 C33B C36B C37B

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37A-C36A = C37B-C36B
 1.5 with sigma of 0.02
 O34B-C33B = O34A-C33A
 1.2 with sigma of 0.02
 O35B-C36B = O35A-C36A
 1.45 with sigma of 0.01
 O35A-C37A
 2.375 with sigma of 0.04
 C37B-O35B
 2.375 with sigma of 0.04
 O35B-C33B = O35A-C33A
 1.34 with sigma of 0.01
 P2A-F7A \\sim P2A-F8A \\sim P2A-F9A \\sim P2A-F10A \\sim P2A-F11A \\sim
P2A-F12A
 with sigma of 0.02
 F12A-F9A \\sim F12A-F11A \\sim F12A-F10A \\sim F12A-F8A \\sim F8A-F9A \\sim
F9A-F11A \\sim F11A-F10A
 \\sim F10A-F8A \\sim F7A-F8A \\sim F7A-F10A \\sim F7A-F11A \\sim F7A-F9A \\sim
F9A-F8A \\sim F8A-F10A ~
 F10A-F11A \\sim F11A-F9A
 with sigma of 0.04
 F7B-F8B \\sim F7B-F10B \\sim F7B-F11B \\sim F7B-F9B \\sim F9B-F8B \\sim
F8B-F10B \\sim F10B-F11B ~
 F11B-F9B \\sim F12B-F9B \\sim F12B-F11B \\sim F12B-F10B \\sim F12B-F8B \\sim
F8B-F9B \\sim F9B-F11B ~
 F11B-F10B \\sim F10B-F8B
 with sigma of 0.04
 P2B-F7B \\sim P2B-F8B \\sim P2B-F9B \\sim P2B-F12B \\sim P2B-F11B \\sim
P2B-F10B
 with sigma of 0.02
 C33A-C25 \\sim C33B-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O34A \\sim O34B \\sim C33B \\sim C33A \\sim O35A \\sim O35B \\sim C36A \\sim
C36B \\sim C37B \\sim C37A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(F11B) = Uanis(F11A)
4. Rigid body (RIGU) restrains
 P2B, F7B, F8B, F9B, F10B, F11B, F12B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2A, F7A, F8A, F9A, F10A, F11A, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O34A, O35A, C25, C33A, C36A, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O34B, O35B, C25, C33B, C36B, C37B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O34B)=Sof(O35B)=Sof(C33B)=Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(C37B)=
 Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(1)
 Sof(O34A)=Sof(O35A)=Sof(C33A)=Sof(C36A)=Sof(H27A)=Sof(H27B)=Sof(C37A)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(P2B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(2)
 Sof(P2A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C36A(H27A,H27B), C36B(H36A,H36B)
6.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C1(H1), C26(H26), C2(H2), C3(H3), C31(H31), C4(H4), C8(H8), C9(H9),
 C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C24(H24), C29(H29), C30(H30)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C37A(H28A,H28B,H28C), C37B(H37A,H37B,
 H37C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C45(H45A,H45B,H45C)
;
_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 0.29082(4) 0.59840(4) 0.75020(2) 0.03399(15) Uani 1 1 d . . . . .
O34A O 0.356(3) 0.485(4) 0.415(2) 0.059(5) Uani 0.232(13) 1 d D U P A 1
O34B O 0.3599(13) 0.4736(13) 0.4241(8) 0.086(4) Uani 0.768(13) 1 d D U P A 2
O35A O 0.167(4) 0.610(7) 0.438(2) 0.087(7) Uani 0.232(13) 1 d D U P A 1
O35B O 0.1775(11) 0.6103(19) 0.4241(7) 0.084(3) Uani 0.768(13) 1 d D U P A 2
N1 N 0.1591(2) 0.5228(2) 0.80316(12) 0.0380(5) Uani 1 1 d . . . . .
N3 N 0.2995(2) 0.6211(2) 0.84556(12) 0.0341(5) Uani 1 1 d . . . . .
N4 N 0.5121(2) 0.5809(2) 0.81009(13) 0.0396(6) Uani 1 1 d . . . . .
N5 N 0.4261(2) 0.6751(2) 0.70742(12) 0.0383(5) Uani 1 1 d . . . . .
N6 N 0.1617(2) 0.7516(2) 0.71503(13) 0.0395(6) Uani 1 1 d . . . . .
N7 N 0.2818(2) 0.5789(2) 0.65535(12) 0.0392(6) Uani 1 1 d . . . . .
N8 N 0.4170(2) 0.4390(2) 0.74385(13) 0.0395(6) Uani 1 1 d . . . . .
N2 N 0.0877(2) 0.6543(2) 0.87920(13) 0.0394(6) Uani 1 1 d . . . . .
C32 C 0.4759(3) 0.3667(3) 0.79540(17) 0.0449(7) Uani 1 1 d . . . . .
H32 H 0.456074 0.385748 0.840654 0.054 Uiso 1 1 calc R . . . .
C1 C 0.1499(3) 0.4326(3) 0.78226(17) 0.0449(7) Uani 1 1 d . . . . .
H1 H 0.210784 0.400966 0.746145 0.054 Uiso 1 1 calc R . . . .
C26 C 0.3613(3) 0.4752(3) 0.56264(17) 0.0507(8) Uani 1 1 d . . . . .
H26 H 0.419065 0.412712 0.543302 0.061 Uiso 1 1 calc R . . . .
C2 C 0.0572(3) 0.3857(3) 0.81087(18) 0.0489(8) Uani 1 1 d . . . . .
H2 H 0.053015 0.323535 0.794557 0.059 Uiso 1 1 calc R . . . .
C3 C -0.0306(3) 0.4307(3) 0.86424(18) 0.0484(8) Uani 1 1 d . . . . .
H3 H -0.096953 0.400614 0.884455 0.058 Uiso 1 1 calc R . . . .
C31 C 0.5657(4) 0.2640(3) 0.7850(2) 0.0546(8) Uani 1 1 d . . . . .
H31 H 0.606799 0.214066 0.822569 0.065 Uiso 1 1 calc R . . . .
C4 C -0.0210(3) 0.5189(3) 0.88767(17) 0.0442(7) Uani 1 1 d . . . . .
H4 H -0.079684 0.549668 0.924855 0.053 Uiso 1 1 calc R . . . .
C5 C 0.0765(3) 0.5633(3) 0.85613(15) 0.0373(6) Uani 1 1 d . . . . .
C6 C -0.0246(3) 0.7251(3) 0.91660(18) 0.0487(8) Uani 1 1 d . . . . .
H6A H -0.092587 0.740821 0.892166 0.073 Uiso 1 1 calc GR . . . .
H6B H -0.013802 0.798234 0.917172 0.073 Uiso 1 1 calc GR . . . .
H6C H -0.041878 0.683337 0.965284 0.073 Uiso 1 1 calc GR . . . .
C7 C 0.1975(3) 0.6516(3) 0.89334(15) 0.0376(6) Uani 1 1 d . . . . .
C8 C 0.2009(3) 0.6825(3) 0.95462(16) 0.0448(7) Uani 1 1 d . . . . .
H8 H 0.128238 0.707729 0.986509 0.054 Uiso 1 1 calc R . . . .
C9 C 0.3113(3) 0.6760(3) 0.96814(17) 0.0487(8) Uani 1 1 d . . . . .
H9 H 0.315143 0.696594 1.009748 0.058 Uiso 1 1 calc R . . . .
C10 C 0.4166(3) 0.6397(3) 0.92147(17) 0.0444(7) Uani 1 1 d . . . . .
H10 H 0.493528 0.631998 0.931349 0.053 Uiso 1 1 calc R . . . .
C11 C 0.4076(3) 0.6146(3) 0.85997(15) 0.0374(6) Uani 1 1 d . . . . .
C12 C 0.6268(3) 0.5175(3) 0.83818(18) 0.0481(8) Uani 1 1 d . . . . .
H12A H 0.686621 0.476961 0.802927 0.072 Uiso 1 1 calc GR . . . .
H12B H 0.611588 0.461471 0.881572 0.072 Uiso 1 1 calc GR . . . .
H12C H 0.658264 0.572173 0.848684 0.072 Uiso 1 1 calc GR . . . .
C13 C 0.5203(3) 0.6469(3) 0.74108(16) 0.0388(6) Uani 1 1 d . . . . .
C14 C 0.6232(3) 0.6812(3) 0.70882(19) 0.0503(8) Uani 1 1 d . . . . .
H14 H 0.691201 0.656366 0.732388 0.060 Uiso 1 1 calc R . . . .
C15 C 0.6256(3) 0.7512(4) 0.6426(2) 0.0563(9) Uani 1 1 d . . . . .
H15 H 0.694770 0.776231 0.620144 0.068 Uiso 1 1 calc R . . . .
C16 C 0.5264(3) 0.7850(3) 0.60886(19) 0.0533(8) Uani 1 1 d . . . . .
H16 H 0.525528 0.834632 0.563430 0.064 Uiso 1 1 calc R . . . .
C17 C 0.4298(3) 0.7455(3) 0.64226(16) 0.0436(7) Uani 1 1 d . . . . .
H17 H 0.361884 0.768327 0.618878 0.052 Uiso 1 1 calc R . . . .
C18 C 0.1134(3) 0.8430(3) 0.74518(16) 0.0456(7) Uani 1 1 d . . . . .
H18 H 0.140081 0.840863 0.786846 0.055 Uiso 1 1 calc R . . . .
C19 C 0.0257(3) 0.9413(4) 0.71811(19) 0.0561(9) Uani 1 1 d . . . . .
H19 H -0.006387 1.005645 0.740377 0.067 Uiso 1 1 calc R . . . .
C20 C -0.0140(3) 0.9433(4) 0.65826(19) 0.0597(10) Uani 1 1 d . . . . .
H20 H -0.076211 1.008395 0.639742 0.072 Uiso 1 1 calc R . . . .
C21 C 0.0368(3) 0.8510(4) 0.62546(17) 0.0528(9) Uani 1 1 d . . . . .
H21 H 0.011065 0.852206 0.583702 0.063 Uiso 1 1 calc R . . . .
C22 C 0.1258(3) 0.7564(3) 0.65376(15) 0.0430(7) Uani 1 1 d . . . . .
C23 C 0.1969(3) 0.6590(3) 0.61927(15) 0.0421(7) Uani 1 1 d . . . . .
C24 C 0.1898(3) 0.6483(3) 0.55251(17) 0.0501(8) Uani 1 1 d . . . . .
H24 H 0.129066 0.702846 0.526682 0.060 Uiso 1 1 calc R . . . .
C25 C 0.2736(3) 0.5561(3) 0.52498(17) 0.0507(8) Uani 1 1 d D U . . .
C33A C 0.282(4) 0.553(6) 0.4478(17) 0.071(9) Uani 0.232(13) 1 d D U P A 1
C33B C 0.2735(11) 0.5387(16) 0.4528(5) 0.061(3) Uani 0.768(13) 1 d D U P A 2
C27 C 0.3626(3) 0.4880(3) 0.62978(16) 0.0424(7) Uani 1 1 d . . . . .
C36A C 0.160(4) 0.600(6) 0.368(3) 0.114(9) Uani 0.232(13) 1 d D U P A 1
H27A H 0.179582 0.517855 0.366657 0.137 Uiso 0.232(13) 1 calc R . P A 1
H27B H 0.219933 0.632422 0.332227 0.137 Uiso 0.232(13) 1 calc R . P A 1
C36B C 0.1642(13) 0.6031(17) 0.3543(8) 0.120(4) Uani 0.768(13) 1 d D U P A 2
H36A H 0.245074 0.573503 0.326108 0.145 Uiso 0.768(13) 1 calc R . P A 2
H36B H 0.122324 0.680445 0.328286 0.145 Uiso 0.768(13) 1 calc R . P A 2
C28 C 0.4415(3) 0.4086(3) 0.67972(16) 0.0436(7) Uani 1 1 d . . . . .
C37A C 0.035(3) 0.665(4) 0.3543(14) 0.154(14) Uani 0.232(13) 1 d D U P A 1
H28A H -0.018561 0.617202 0.377455 0.231 Uiso 0.232(13) 1 calc GR . P A 1
H28B H 0.035210 0.684998 0.303164 0.231 Uiso 0.232(13) 1 calc GR . P A 1
H28C H 0.005973 0.735790 0.372898 0.231 Uiso 0.232(13) 1 calc GR . P A 1
C37B C 0.0908(9) 0.5226(11) 0.3662(5) 0.145(5) Uani 0.768(13) 1 d D U P A 2
H37A H 0.100606 0.497354 0.322239 0.218 Uiso 0.768(13) 1 calc GR . P A 2
H37B H 0.004842 0.562533 0.380877 0.218 Uiso 0.768(13) 1 calc GR . P A 2
H37C H 0.119002 0.455247 0.403270 0.218 Uiso 0.768(13) 1 calc GR . P A 2
C29 C 0.5300(4) 0.3079(3) 0.6666(2) 0.0566(9) Uani 1 1 d . . . . .
H29 H 0.546450 0.288387 0.621637 0.068 Uiso 1 1 calc R . . . .
C30 C 0.5944(4) 0.2357(4) 0.7194(2) 0.0614(10) Uani 1 1 d . . . . .
H30 H 0.657469 0.167459 0.710743 0.074 Uiso 1 1 calc R . . . .
S1 S 0.34113(7) 0.32804(7) 0.99302(4) 0.04240(19) Uani 1 1 d . . . . .
F13 F 0.2978(3) 0.1308(2) 1.02414(16) 0.0878(9) Uani 1 1 d . . . . .
F15 F 0.4237(3) 0.1557(3) 0.92836(16) 0.1004(10) Uani 1 1 d . . . . .
F14 F 0.4805(3) 0.1195(3) 1.0289(2) 0.1034(10) Uani 1 1 d . . . . .
O4 O 0.2424(3) 0.3766(3) 0.95427(15) 0.0668(7) Uani 1 1 d . . . . .
O5 O 0.4492(2) 0.3596(2) 0.95817(12) 0.0493(6) Uani 1 1 d . . . . .
O3 O 0.3083(2) 0.3302(2) 1.06695(12) 0.0519(6) Uani 1 1 d . . . . .
C40 C 0.3880(4) 0.1753(4) 0.9933(2) 0.0666(11) Uani 1 1 d . . . . .
P1 P 0.29913(10) 0.93531(9) 0.45578(5) 0.0591(3) Uani 1 1 d . . . . .
F1 F 0.2094(5) 0.8781(3) 0.4441(2) 0.156(2) Uani 1 1 d . . . . .
F2 F 0.2048(3) 1.0596(3) 0.44094(19) 0.0984(10) Uani 1 1 d . . . . .
F3 F 0.3543(5) 0.9508(3) 0.37496(14) 0.1261(14) Uani 1 1 d . . . . .
F4 F 0.2472(2) 0.9187(3) 0.53825(14) 0.0871(8) Uani 1 1 d . . . . .
F5 F 0.3951(3) 0.8099(2) 0.47254(14) 0.0893(9) Uani 1 1 d . . . . .
F6 F 0.3894(2) 0.9916(2) 0.46900(14) 0.0762(7) Uani 1 1 d . . . . .
P2A P 0.8909(9) 0.1233(9) 0.8746(5) 0.065(3) Uani 0.245(7) 1 d D U P B 1
F7A F 0.7875(14) 0.2441(13) 0.8760(8) 0.103(5) Uani 0.245(7) 1 d D U P B 1
F8A F 0.8340(16) 0.0669(15) 0.9534(6) 0.113(6) Uani 0.245(7) 1 d D U P B 1
F9A F 0.9713(17) 0.1642(16) 0.9138(11) 0.092(5) Uani 0.245(7) 1 d D U P B 1
F10A F 0.8198(14) 0.0689(14) 0.8418(7) 0.077(4) Uani 0.245(7) 1 d D U P B 1
F11A F 0.9438(13) 0.1779(13) 0.7975(7) 0.0907(13) Uani 0.245(7) 1 d D U P B 1
F12A F 1.0064(12) 0.0055(12) 0.8752(9) 0.109(5) Uani 0.245(7) 1 d D U P B 1
P2B P 0.8756(3) 0.1406(3) 0.8614(2) 0.0722(10) Uani 0.755(7) 1 d D U P B 2
F7B F 0.8225(5) 0.2735(4) 0.8305(4) 0.1003(16) Uani 0.755(7) 1 d D U P B 2
F8B F 0.7503(4) 0.1466(6) 0.9142(3) 0.1115(19) Uani 0.755(7) 1 d D U P B 2
F9B F 0.9264(6) 0.1710(7) 0.9197(4) 0.094(2) Uani 0.755(7) 1 d D U P B 2
F10B F 0.8240(4) 0.1097(5) 0.8056(3) 0.0904(17) Uani 0.755(7) 1 d D U P B 2
F11B F 1.0010(4) 0.1400(5) 0.8075(3) 0.0907(13) Uani 0.755(7) 1 d D U P B 2
F12B F 0.9326(7) 0.0073(4) 0.8925(4) 0.131(2) Uani 0.755(7) 1 d D U P B 2
N40 N 0.3353(6) 0.8959(5) 0.7998(3) 0.1103(17) Uani 1 1 d . . . . .
C41 C 0.2970(6) 0.9482(5) 0.8416(4) 0.104(2) Uani 1 1 d . . . . .
C42 C 0.2442(8) 1.0116(9) 0.9004(6) 0.176(5) Uani 1 1 d . . . . .
H42A H 0.254036 1.088875 0.884585 0.263 Uiso 1 1 calc GR . . . .
H42B H 0.286087 0.969455 0.940846 0.263 Uiso 1 1 calc GR . . . .
H42C H 0.157478 1.018420 0.914360 0.263 Uiso 1 1 calc GR . . . .
N46 N 0.7441(7) 0.7345(6) 0.3346(4) 0.159(3) Uani 1 1 d . . . . .
C47 C 0.7144(6) 0.8202(6) 0.3493(3) 0.101(2) Uani 1 1 d . . . . .
C48 C 0.6755(8) 0.9306(6) 0.3686(4) 0.132(3) Uani 1 1 d . . . . .
H48A H 0.607941 0.933425 0.408375 0.198 Uiso 1 1 calc GR . . . .
H48B H 0.648712 0.991685 0.328117 0.198 Uiso 1 1 calc GR . . . .
H48C H 0.743323 0.941975 0.382322 0.198 Uiso 1 1 calc GR . . . .
N43 N 0.8692(5) 0.7194(6) 0.7525(3) 0.0981(16) Uani 1 1 d . . . . .
C44 C 0.7932(6) 0.7928(6) 0.7702(3) 0.0783(15) Uani 1 1 d . . . . .
C45 C 0.6938(7) 0.8865(6) 0.7920(3) 0.111(2) Uani 1 1 d . . . . .
H45A H 0.658370 0.937539 0.750737 0.166 Uiso 1 1 calc GR . . . .
H45B H 0.722861 0.930006 0.814236 0.166 Uiso 1 1 calc GR . . . .
H45C H 0.631831 0.856289 0.826116 0.166 Uiso 1 1 calc GR . . . .


_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 2.043(2) . ?
Cr1 N3 2.030(2) . ?
Cr1 N5 2.057(2) . ?
Cr1 N6 2.075(3) . ?
Cr1 N7 2.006(2) . ?
Cr1 N8 2.064(3) . ?
O34A C33A 1.206(19) . ?
O34B C33B 1.199(9) . ?
O35A C33A 1.338(10) . ?
O35A C36A 1.454(10) . ?
O35B C33B 1.329(8) . ?
O35B C36B 1.469(6) . ?
N1 C1 1.362(4) . ?
N1 C5 1.333(4) . ?
N3 C7 1.355(4) . ?
N3 C11 1.358(4) . ?
N4 C11 1.404(4) . ?
N4 C12 1.477(4) . ?
N4 C13 1.400(4) . ?
N5 C13 1.339(4) . ?
N5 C17 1.359(4) . ?
N6 C18 1.331(4) . ?
N6 C22 1.370(4) . ?
N7 C23 1.344(4) . ?
N7 C27 1.346(4) . ?
N8 C32 1.332(4) . ?
N8 C28 1.369(4) . ?
N2 C5 1.408(4) . ?
N2 C6 1.477(4) . ?
N2 C7 1.391(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.392(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.363(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.384(5) . ?
C26 C27 1.396(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.395(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.392(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(5) . ?
C22 C23 1.467(5) . ?
C23 C24 1.400(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(5) . ?
C25 C33A 1.527(17) . ?
C25 C33B 1.514(7) . ?
C27 C28 1.460(5) . ?
C36A H27A 0.9900 . ?
C36A H27B 0.9900 . ?
C36A C37A 1.48(2) . ?
C36B H36A 0.9900 . ?
C36B H36B 0.9900 . ?
C36B C37B 1.499(17) . ?
C28 C29 1.381(5) . ?
C37A H28A 0.9800 . ?
C37A H28B 0.9800 . ?
C37A H28C 0.9800 . ?
C37B H37A 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.382(6) . ?
C30 H30 0.9500 . ?
S1 O4 1.427(3) . ?
S1 O5 1.438(2) . ?
S1 O3 1.434(2) . ?
S1 C40 1.812(4) . ?
F13 C40 1.325(5) . ?
F15 C40 1.324(5) . ?
F14 C40 1.334(6) . ?
P1 F1 1.573(3) . ?
P1 F2 1.578(3) . ?
P1 F3 1.569(3) . ?
P1 F4 1.591(3) . ?
P1 F5 1.600(3) . ?
P1 F6 1.585(3) . ?
P2A F7A 1.593(12) . ?
P2A F8A 1.624(11) . ?
P2A F9A 1.652(13) . ?
P2A F10A 1.596(13) . ?
P2A F11A 1.578(13) . ?
P2A F12A 1.635(12) . ?
P2B F7B 1.575(5) . ?
P2B F8B 1.591(5) . ?
P2B F9B 1.617(6) . ?
P2B F10B 1.584(5) . ?
P2B F11B 1.610(5) . ?
P2B F12B 1.587(5) . ?
N40 C41 1.116(8) . ?
C41 C42 1.487(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N46 C47 1.113(7) . ?
C47 C48 1.437(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N43 C44 1.113(8) . ?
C44 C45 1.429(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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 N5 173.80(9) . . ?
N1 Cr1 N6 91.54(10) . . ?
N1 Cr1 N8 90.98(10) . . ?
N3 Cr1 N1 86.43(10) . . ?
N3 Cr1 N5 87.42(10) . . ?
N3 Cr1 N6 100.96(10) . . ?
N3 Cr1 N8 103.07(10) . . ?
N5 Cr1 N6 90.33(10) . . ?
N5 Cr1 N8 89.71(10) . . ?
N7 Cr1 N1 94.12(10) . . ?
N7 Cr1 N3 179.03(10) . . ?
N7 Cr1 N5 92.04(10) . . ?
N7 Cr1 N6 78.24(11) . . ?
N7 Cr1 N8 77.72(11) . . ?
N8 Cr1 N6 155.95(10) . . ?
C33A O35A C36A 106(3) . . ?
C33B O35B C36B 119.5(11) . . ?
C1 N1 Cr1 120.1(2) . . ?
C5 N1 Cr1 121.5(2) . . ?
C5 N1 C1 118.3(3) . . ?
C7 N3 Cr1 121.13(19) . . ?
C7 N3 C11 118.9(2) . . ?
C11 N3 Cr1 119.80(19) . . ?
C11 N4 C12 116.4(2) . . ?
C13 N4 C11 119.6(3) . . ?
C13 N4 C12 117.4(3) . . ?
C13 N5 Cr1 119.6(2) . . ?
C13 N5 C17 118.0(3) . . ?
C17 N5 Cr1 122.0(2) . . ?
C18 N6 Cr1 126.9(2) . . ?
C18 N6 C22 118.5(3) . . ?
C22 N6 Cr1 114.6(2) . . ?
C23 N7 Cr1 118.3(2) . . ?
C23 N7 C27 122.8(3) . . ?
C27 N7 Cr1 118.8(2) . . ?
C32 N8 Cr1 125.9(2) . . ?
C32 N8 C28 118.8(3) . . ?
C28 N8 Cr1 115.3(2) . . ?
C5 N2 C6 116.2(3) . . ?
C7 N2 C5 121.8(3) . . ?
C7 N2 C6 117.0(3) . . ?
N8 C32 H32 119.0 . . ?
N8 C32 C31 122.0(3) . . ?
C31 C32 H32 119.0 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(3) . . ?
C2 C1 H1 118.5 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(3) . . ?
C27 C26 H26 120.9 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C32 C31 H31 120.4 . . ?
C30 C31 C32 119.1(4) . . ?
C30 C31 H31 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 N2 118.4(3) . . ?
N1 C5 C4 121.5(3) . . ?
C4 C5 N2 120.1(3) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N2 118.5(2) . . ?
N3 C7 C8 121.3(3) . . ?
N2 C7 C8 120.2(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.5(3) . . ?
C11 C10 H10 120.7 . . ?
N3 C11 N4 117.7(2) . . ?
N3 C11 C10 122.0(3) . . ?
C10 C11 N4 120.3(3) . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 N4 117.7(3) . . ?
N5 C13 C14 121.5(3) . . ?
C14 C13 N4 120.8(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 H16 120.7 . . ?
N5 C17 C16 123.1(3) . . ?
N5 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N6 C18 H18 118.7 . . ?
N6 C18 C19 122.6(3) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.5(4) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
N6 C22 C21 121.2(3) . . ?
N6 C22 C23 114.2(3) . . ?
C21 C22 C23 124.4(3) . . ?
N7 C23 C22 113.9(3) . . ?
N7 C23 C24 119.5(3) . . ?
C24 C23 C22 126.4(3) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.4(3) . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 C33A 118.7(17) . . ?
C26 C25 C33B 116.9(5) . . ?
C24 C25 C33A 119.4(19) . . ?
C24 C25 C33B 121.9(6) . . ?
O34A C33A O35A 127(4) . . ?
O34A C33A C25 127(4) . . ?
O35A C33A C25 101(2) . . ?
O34B C33B O35B 125.9(11) . . ?
O34B C33B C25 120.4(10) . . ?
O35B C33B C25 113.2(8) . . ?
N7 C27 C26 119.8(3) . . ?
N7 C27 C28 113.3(3) . . ?
C26 C27 C28 126.8(3) . . ?
O35A C36A H27A 110.2 . . ?
O35A C36A H27B 110.2 . . ?
O35A C36A C37A 108(2) . . ?
H27A C36A H27B 108.5 . . ?
C37A C36A H27A 110.2 . . ?
C37A C36A H27B 110.2 . . ?
O35B C36B H36A 110.2 . . ?
O35B C36B H36B 110.2 . . ?
O35B C36B C37B 107.3(13) . . ?
H36A C36B H36B 108.5 . . ?
C37B C36B H36A 110.2 . . ?
C37B C36B H36B 110.2 . . ?
N8 C28 C27 114.2(3) . . ?
N8 C28 C29 121.4(3) . . ?
C29 C28 C27 124.4(3) . . ?
C36A C37A H28A 109.5 . . ?
C36A C37A H28B 109.5 . . ?
C36A C37A H28C 109.5 . . ?
H28A C37A H28B 109.5 . . ?
H28A C37A H28C 109.5 . . ?
H28B C37A H28C 109.5 . . ?
C36B C37B H37A 109.5 . . ?
C36B C37B H37B 109.5 . . ?
C36B C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
O4 S1 O5 114.91(16) . . ?
O4 S1 O3 115.04(17) . . ?
O4 S1 C40 104.1(2) . . ?
O5 S1 C40 102.78(18) . . ?
O3 S1 O5 114.94(14) . . ?
O3 S1 C40 102.67(18) . . ?
F13 C40 S1 111.1(3) . . ?
F13 C40 F14 108.2(4) . . ?
F15 C40 S1 111.5(3) . . ?
F15 C40 F13 107.9(4) . . ?
F15 C40 F14 108.1(4) . . ?
F14 C40 S1 109.9(3) . . ?
F1 P1 F2 91.6(2) . . ?
F1 P1 F4 91.0(2) . . ?
F1 P1 F5 89.2(2) . . ?
F1 P1 F6 178.93(18) . . ?
F2 P1 F4 91.42(18) . . ?
F2 P1 F5 178.63(17) . . ?
F2 P1 F6 88.86(16) . . ?
F3 P1 F1 90.4(3) . . ?
F3 P1 F2 89.6(2) . . ?
F3 P1 F4 178.3(2) . . ?
F3 P1 F5 91.48(19) . . ?
F3 P1 F6 90.55(19) . . ?
F4 P1 F5 87.50(15) . . ?
F6 P1 F4 88.05(16) . . ?
F6 P1 F5 90.26(16) . . ?
F7A P2A F8A 92.1(9) . . ?
F7A P2A F9A 89.5(9) . . ?
F7A P2A F10A 96.1(9) . . ?
F7A P2A F12A 173.9(10) . . ?
F8A P2A F9A 86.6(9) . . ?
F8A P2A F12A 89.1(9) . . ?
F10A P2A F8A 89.5(8) . . ?
F10A P2A F9A 173.4(11) . . ?
F10A P2A F12A 89.9(8) . . ?
F11A P2A F7A 87.6(8) . . ?
F11A P2A F8A 178.8(10) . . ?
F11A P2A F9A 94.5(10) . . ?
F11A P2A F10A 89.4(8) . . ?
F11A P2A F12A 91.4(9) . . ?
F12A P2A F9A 84.6(8) . . ?
F7B P2B F8B 88.6(4) . . ?
F7B P2B F9B 89.6(4) . . ?
F7B P2B F10B 90.9(4) . . ?
F7B P2B F11B 89.3(3) . . ?
F7B P2B F12B 178.4(4) . . ?
F8B P2B F9B 89.4(4) . . ?
F8B P2B F11B 177.8(4) . . ?
F10B P2B F8B 89.5(3) . . ?
F10B P2B F9B 178.8(4) . . ?
F10B P2B F11B 91.2(3) . . ?
F10B P2B F12B 90.2(3) . . ?
F11B P2B F9B 90.0(3) . . ?
F12B P2B F8B 92.6(4) . . ?
F12B P2B F9B 89.3(4) . . ?
F12B P2B F11B 89.6(4) . . ?
N40 C41 C42 176.5(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N46 C47 C48 179.7(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N43 C44 C45 178.6(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_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 0.775
