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

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

data_CrddpdCN
_database_code_depnum_ccdc_archive 'CCDC 2133575'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 Cr N8, 2(H2 O)'
_chemical_formula_sum            'C20 H21 Cr N8 O2'
_chemical_formula_weight         457.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H21 Cr1 N8 O2'
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      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                   11.9309(2)
_cell_length_b                   13.5078(2)
_cell_length_c                   13.8221(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.2381(18)
_cell_angle_gamma                90
_cell_volume                     2176.94(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15089
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.0430
_cell_measurement_theta_min      4.9870
_shelx_estimated_absorpt_T_max   0.407
_shelx_estimated_absorpt_T_min   0.111
_exptl_absorpt_coefficient_mu    4.613
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.178
_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    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             948
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.2030
1 0 0 0.0959
0 1 0 0.3548
0 -1 0 0.4935
0 0 -1 0.1698
0 0 1 0.0678
1 1 0 0.1474
-1 -1 1 0.2509

_exptl_crystal_size_max          0.848
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.238
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
-0.9983 -0.0019 -0.0027 0.0982 -0.0645 0.0601
0.9983 0.0019 0.0027 -0.0982 0.0645 -0.0601
-0.0022 1.0009 0.0024 -0.0545 0.0095 0.0999
0.0022 -1.0009 -0.0024 0.0545 -0.0095 -0.0999
0.0012 0.0007 -1.0013 -0.0337 -0.1088 -0.0082
-0.0012 -0.0007 1.0013 0.0337 0.1088 0.0082
0.9961 1.0027 0.0051 -0.1527 0.0740 0.0398
-0.9973 -1.0034 0.9961 0.1864 0.0347 -0.0316

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.389
_diffrn_reflns_theta_min         5.011
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_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 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -57.00   0.50    0.50    --  -53.01 -15.00-150.00   60
  2  ω    -53.00 -25.00   0.50    0.50    --  -53.01 -15.00-150.00   56
  3  ω    -67.00 -41.00   0.50    0.50    --  -53.01 125.00 120.00   52
  4  ω     44.00  99.00   0.50    0.50    --   66.60  15.00 120.00  110
  5  ω     37.00  64.00   0.50    0.50    --   66.60-125.00  60.00   54
  6  ω     69.00  95.00   0.50    0.50    --   66.60-125.00  60.00   52
  7  ω     59.00 112.00   0.50    0.50    --   66.60  15.00  30.00  106
  8  ω     31.00  71.00   0.50    0.50    --   66.60 -94.00-120.00   80
  9  ω     71.00  98.00   0.50    0.50    --   69.84-125.00   0.00   54
 10  ω     37.00  75.00   0.50    0.50    --   69.84 -94.00-150.00   76
 11  ω     35.00  78.00   0.50    0.50    --   69.84 -94.00  60.00   86
 12  ω     41.00  78.00   0.50    0.50    --   69.84  15.00-180.00   74
 13  ω     80.00 106.00   0.50    0.50    --   69.84  15.00-180.00   52
 14  ω     33.00  61.00   0.50    0.50    --   75.25 -55.00  96.40   56
 15  ω     32.00  57.00   0.50    0.50    --   75.25 -53.00 -61.17   50
 16  ω     48.00  90.00   0.50    0.50    --   75.25  19.00 -79.90   84
 17  ω     45.00  91.00   0.50    0.50    --   75.25  12.00-117.57   92
 18  ω     40.00  70.00   0.50    0.50    --   75.25 -73.00 168.40   60
 19  ω     53.00  99.00   0.50    0.50    --   75.25-127.00-159.35   92
 20  ω     41.00  66.00   0.50    0.50    --   75.25-105.00 122.06   50
 21  ω     48.00 118.00   0.50    0.50    --   75.25  15.00   6.14  140
 22  ω     69.00  94.00   0.50    0.50    --   75.25-113.00 -68.98   50
 23  ω     36.00  62.00   0.50    0.50    --   75.25 -62.00 145.56   52
 24  ω     78.00 113.00   0.50    0.50    --   75.25   4.00 168.38   70
 25  ω     46.00  72.00   0.50    0.50    --   75.25   4.00 168.38   52
 26  ω     57.00 118.00   0.50    0.50    --   75.25  14.00  67.42  122
 27  ω     63.00  89.00   0.50    0.50    --   75.25   2.00 -55.46   52
 28  ω     36.00  61.00   0.50    0.50    --   75.25-113.00 -68.98   50
 29  ω     47.00  86.00   0.50    0.50    --   75.25-101.00-126.02   78
 30  ω     74.00 104.00   0.50    0.50    --   75.25-132.00 158.32   60
 31  ω     33.00  58.00   0.50    0.50    --   75.25 -52.00 -24.14   50
 32  ω    -87.00 -60.00   0.50    0.50    --  -53.01   0.00 -60.00   54
 33  ω    -49.00 -16.00   0.50    0.50    --  -53.01   0.00 -60.00   66
 34  ω    -68.00 -42.00   0.50    0.50    --  -53.01 125.00-150.00   52
 35  ω    -53.00 -20.00   0.50    0.50    --  -53.01   0.00-150.00   66
 36  ω    -67.00 -39.00   0.50    0.50    --  -53.01 125.00  60.00   56
 37  ω    -80.00 -54.00   0.50    0.50    --  -53.01   0.00-150.00   52
 38  ω     59.00  85.00   0.50    0.50    --   66.60-125.00-120.00   52
 39  ω     29.00  54.00   0.50    0.50    --   66.60 -94.00  60.00   50
 40  ω     47.00  73.00   0.50    0.50    --   66.60 -94.00 120.00   52
 41  ω     31.00  73.00   0.50    0.50    --   66.60 -94.00 -60.00   84
 42  ω     70.00  95.00   0.50    0.50    --   66.60-125.00 -90.00   50
 43  ω     85.00 115.00   0.50    0.50    --   69.84  15.00-120.00   60
 44  ω     73.00  98.00   0.50    0.50    --   69.84-125.00-180.00   50
 45  ω     45.00  79.00   0.50    0.50    --   69.84  15.00-120.00   68
 46  ω     73.00  98.00   0.50    0.50    --   69.84-125.00 -90.00   50
 47  ω     44.00  97.00   0.50    0.50    --   69.84  15.00 -30.00  106
 48  ω     40.00  75.00   0.50    0.50    --   75.25 -87.00  58.61   70
 49  ω     40.00  67.00   0.50    0.50    --   75.25 -77.00  -6.35   54
 50  ω     39.00  64.00   0.50    0.50    --   75.25 -89.00-111.49   50
 51  ω     37.00  63.00   0.50    0.50    --   75.25 -60.00   7.64   52
 52  ω     48.00  96.00   0.50    0.50    --   75.25-111.00 -31.70   96
 53  ω     63.00 102.00   0.50    0.50    --   75.25-121.00 -64.35   78
 54  ω     43.00  73.00   0.50    0.50    --   75.25 -84.00 -62.61   60
 55  ω     73.00  98.00   0.50    0.50    --   75.25-114.00 -52.69   50
 56  ω     54.00 102.00   0.50    0.50    --   75.25-121.00  22.33   96
 57  ω     98.00 123.00   0.50    0.50    --   75.25-155.00 128.92   50
 58  ω     64.00  90.00   0.50    0.50    --   75.25-155.00 128.92   52
 59  ω     65.00  90.00   0.50    0.50    --   75.25-111.00  19.16   50
 60  ω     60.00  86.00   0.50    0.50    --   75.25 -98.00-159.00   52
 61  ω     77.00 113.00   0.50    0.50    --   75.25  19.00 143.22   72
 62  ω     48.00  74.00   0.50    0.50    --   75.25-103.00 -66.48   52
 63  ω     52.00  78.00   0.50    0.50    --   75.25  19.00-126.16   52
 64  ω     60.00 103.00   0.50    0.50    --   75.25-123.00 128.99   86
 65  ω     87.00 112.00   0.50    0.50    --   75.25-140.00-105.30   50
 66  ω     46.00  72.00   0.50    0.50    --   75.25   1.00  -2.78   52
 67  ω     66.00  96.00   0.50    0.50    --   75.25-112.00  55.04   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      -0.0983626000
_diffrn_orient_matrix_UB_12      -0.0547298000
_diffrn_orient_matrix_UB_13      0.0335219000
_diffrn_orient_matrix_UB_21      0.0642909000
_diffrn_orient_matrix_UB_22      0.0094022000
_diffrn_orient_matrix_UB_23      0.1087159000
_diffrn_orient_matrix_UB_31      -0.0603891000
_diffrn_orient_matrix_UB_32      0.0996255000
_diffrn_orient_matrix_UB_33      0.0081480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2160
_reflns_number_total             2182
_reflns_odcompleteness_completeness 99.91
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.137
_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)+(0.0408P)²+1.3549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.500000 0.66344(2) 0.750000 0.01759(11) Uani 1 2 d S T P . .
N1 N 0.42491(10) 0.65625(8) 0.60189(9) 0.0207(2) Uani 1 1 d . . . . .
N2 N 0.500000 0.51236(11) 0.750000 0.0196(3) Uani 1 2 d S T P . .
N3 N 0.500000 0.90235(12) 0.750000 0.0310(4) Uani 1 2 d S T P . .
N4 N 0.25525(12) 0.66454(9) 0.81543(11) 0.0316(3) Uani 1 1 d . . . . .
N5 N 0.32306(10) 0.51455(8) 0.63253(9) 0.0222(2) Uani 1 1 d . . . . .
C1 C 0.500000 0.81745(15) 0.750000 0.0234(4) Uani 1 2 d S T P . .
C2 C 0.34045(12) 0.66492(9) 0.78920(11) 0.0231(3) Uani 1 1 d . . . . .
C3 C 0.44823(12) 0.72622(10) 0.53814(10) 0.0237(3) Uani 1 1 d . . . . .
H3 H 0.509120 0.771399 0.560971 0.028 Uiso 1 1 calc R U . . .
C4 C 0.38776(13) 0.73440(11) 0.44244(11) 0.0267(3) Uani 1 1 d . . . . .
H4 H 0.404909 0.785208 0.400309 0.032 Uiso 1 1 calc R U . . .
C5 C 0.30064(14) 0.66650(10) 0.40848(11) 0.0274(3) Uani 1 1 d . . . . .
H5 H 0.256662 0.671125 0.342748 0.033 Uiso 1 1 calc R U . . .
C6 C 0.27828(12) 0.59251(10) 0.47038(10) 0.0259(3) Uani 1 1 d . . . . .
H6 H 0.219953 0.545005 0.447565 0.031 Uiso 1 1 calc R U . . .
C7 C 0.34308(11) 0.58852(9) 0.56767(10) 0.0213(3) Uani 1 1 d . . . . .
C8 C 0.20961(12) 0.46638(12) 0.61026(12) 0.0306(3) Uani 1 1 d . . . . .
H8A H 0.206717 0.418418 0.556587 0.046 Uiso 1 1 calc R U . . .
H8B H 0.149962 0.516575 0.589920 0.046 Uiso 1 1 calc R U . . .
H8C H 0.196746 0.432132 0.669457 0.046 Uiso 1 1 calc R U . . .
C9 C 0.41304(11) 0.46116(10) 0.69201(9) 0.0205(3) Uani 1 1 d . . . . .
C10 C 0.41077(12) 0.35865(10) 0.69084(10) 0.0238(3) Uani 1 1 d . . . . .
H10 H 0.348966 0.324112 0.650096 0.029 Uiso 1 1 calc R U . . .
C11 C 0.500000 0.30743(15) 0.750000 0.0253(4) Uani 1 2 d S T P . .
H11 H 0.499999 0.237103 0.750002 0.030 Uiso 1 2 calc R U P . .
O1 O 0.05646(10) 0.41576(8) 0.37934(8) 0.0313(2) Uani 1 1 d . . . . .
H1A H 0.117(2) 0.3923(16) 0.3553(17) 0.047 Uiso 1 1 d . U . . .
H1B H 0.0365(18) 0.4650(18) 0.3369(16) 0.047 Uiso 1 1 d . 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 2.0556(12) 2_656 y
Cr1 N1 2.0556(12) . y
Cr1 N2 2.0408(16) . y
Cr1 C1 2.080(2) . y
Cr1 C2 2.0868(15) . y
Cr1 C2 2.0868(15) 2_656 y
N1 C3 1.3606(17) . ?
N1 C7 1.3484(17) . ?
N2 C9 1.3582(15) . ?
N2 C9 1.3582(15) 2_656 ?
N3 C1 1.147(3) . ?
N4 C2 1.149(2) . ?
N5 C7 1.3964(17) . ?
N5 C8 1.4743(17) . ?
N5 C9 1.4050(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.4029(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.385(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3825(17) . ?
C11 H11 0.9500 . ?
O1 H1A 0.91(2) . ?
O1 H1B 0.89(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N1 174.59(6) 2_656 . y
N1 Cr1 C1 92.71(3) 2_656 . y
N1 Cr1 C1 92.71(3) . . y
N1 Cr1 C2 91.72(5) 2_656 2_656 y
N1 Cr1 C2 91.72(5) . . y
N1 Cr1 C2 88.33(5) 2_656 . y
N1 Cr1 C2 88.33(5) . 2_656 y
N2 Cr1 N1 87.29(3) . . y
N2 Cr1 N1 87.29(3) . 2_656 y
N2 Cr1 C1 180.0 . . y
N2 Cr1 C2 90.55(3) . 2_656 y
N2 Cr1 C2 90.55(3) . . y
C1 Cr1 C2 89.45(3) . . y
C1 Cr1 C2 89.45(3) . 2_656 y
C2 Cr1 C2 178.90(7) . 2_656 y
C3 N1 Cr1 120.43(9) . . ?
C7 N1 Cr1 120.78(9) . . ?
C7 N1 C3 118.45(12) . . ?
C9 N2 Cr1 120.61(8) . . ?
C9 N2 Cr1 120.61(8) 2_656 . ?
C9 N2 C9 118.79(16) . 2_656 ?
C7 N5 C8 117.14(11) . . ?
C7 N5 C9 121.97(11) . . ?
C9 N5 C8 116.71(11) . . ?
N3 C1 Cr1 180.0 . . ?
N4 C2 Cr1 176.65(13) . . ?
N1 C3 H3 118.6 . . ?
N1 C3 C4 122.89(13) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.39(13) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.85(14) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.89(13) . . ?
C7 C6 H6 120.6 . . ?
N1 C7 N5 118.03(12) . . ?
N1 C7 C6 121.40(12) . . ?
N5 C7 C6 120.56(12) . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 N5 118.51(12) . . ?
N2 C9 C10 121.77(13) . . ?
C10 C9 N5 119.72(12) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.86(13) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C10 119.95(18) . 2_656 ?
C10 C11 H11 120.0 . . ?
C10 C11 H11 120.0 2_656 . ?
H1A O1 H1B 98.2(19) . . ?

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 C3 C4 -169.37(11) . . . . ?
Cr1 N1 C7 N5 -9.33(16) . . . . ?
Cr1 N1 C7 C6 169.67(10) . . . . ?
Cr1 N2 C9 N5 -0.29(13) . . . . ?
Cr1 N2 C9 C10 -179.80(9) . . . . ?
N1 C3 C4 C5 -1.7(2) . . . . ?
N2 C9 C10 C11 -0.40(18) . . . . ?
N5 C9 C10 C11 -179.90(10) . . . . ?
C3 N1 C7 N5 177.39(12) . . . . ?
C3 N1 C7 C6 -3.60(19) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C5 C6 C7 N1 1.1(2) . . . . ?
C5 C6 C7 N5 -179.90(13) . . . . ?
C7 N1 C3 C4 3.9(2) . . . . ?
C7 N5 C9 N2 52.74(17) . . . . ?
C7 N5 C9 C10 -127.74(14) . . . . ?
C8 N5 C7 N1 156.94(13) . . . . ?
C8 N5 C7 C6 -22.07(19) . . . . ?
C8 N5 C9 N2 -150.93(12) . . . . ?
C8 N5 C9 C10 28.58(18) . . . . ?
C9 N2 C9 N5 179.71(13) 2_656 . . . ?
C9 N2 C9 C10 0.20(9) 2_656 . . . ?
C9 N5 C7 N1 -46.83(18) . . . . ?
C9 N5 C7 C6 134.16(14) . . . . ?
C9 C10 C11 C10 0.19(9) . . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.551
####################################################################### 
# 
# 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_CrdpqCN
_database_code_depnum_ccdc_archive 'CCDC 2133576'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-05-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H15 Cr N6, 3.277(H2 O)'
_chemical_formula_sum            'C26 H21.55 Cr N6 O3.28'
_chemical_formula_weight         522.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H21.53 Cr1 N6 O3.265'
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      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                   10.1680(3)
_cell_length_b                   10.6947(2)
_cell_length_c                   12.3560(3)
_cell_angle_alpha                67.150(2)
_cell_angle_beta                 76.292(2)
_cell_angle_gamma                85.697(2)
_cell_volume                     1202.71(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17910
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      72.9280
_cell_measurement_theta_min      3.9390
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.657
_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    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -2 0.0703
2 1 0 0.0451
0 -1 -1 0.0702
0 1 1 0.0293
-1 0 -1 0.0596
1 0 1 0.0201
-2 -1 0 0.0433
-2 0 1 0.0282

_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.08
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
-0.9998 0.0006 -1.9975 -0.1338 0.1356 -0.2132
1.9990 1.0010 0.0004 0.2095 0.2648 0.0976
0.0008 -0.9990 -0.9990 0.0709 -0.0299 -0.1454
-0.0008 0.9990 0.9990 -0.0709 0.0299 0.1454
-0.9998 -0.0000 -0.9988 -0.1363 0.0344 -0.1183
0.9998 0.0000 0.9988 0.1363 -0.0344 0.1183
-1.9990 -1.0010 -0.0004 -0.2095 -0.2648 -0.0976
-1.9998 -0.0020 0.9986 -0.2804 -0.2350 0.0479

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29393
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.872
_diffrn_reflns_theta_min         3.986
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(14)
_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 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  34.00   0.50    2.00    --    4.00  30.00 163.34   50
  2  ω      6.00  32.00   0.50    2.00    --    4.00  28.00 -16.56   52
  3  ω     12.00  38.00   0.50    2.00    --    4.00  29.00 105.77   52
  4  ω      4.00  29.00   0.50    2.00    --   -4.00  33.00-117.32   50
  5  ω     11.00  36.00   0.50    2.00    --    8.00  29.00  53.02   50
  6  ω     15.00  40.00   0.50    2.00    --   16.00  27.00-178.93   50
  7  ω     18.00  45.00   0.50    2.00    --   20.00  26.00  66.21   54
  8  ω     24.00  50.00   0.50    2.00    --   24.00  25.00   9.98   52
  9  ω    -51.00 -26.00   0.50    2.00    --  -32.00 -25.00 103.55   50
 10  ω    -51.00 -26.00   0.50    2.00    --  -32.00 -25.00   9.56   50
 11  ω    -21.00   5.00   0.50    2.00    --  -32.00  57.00  90.28   52
 12  ω    -51.00 -24.00   0.50    2.00    --  -32.00 -25.00 -57.83   54
 13  ω    -20.00   8.00   0.50    2.00    --  -36.00  51.00-116.09   56
 14  ω    -56.00 -31.00   0.50    2.00    --  -40.00 -24.00 -35.98   50
 15  ω    -56.00 -30.00   0.50    2.00    --  -40.00 -24.00 -90.98   52
 16  ω    -62.00 -37.00   0.50    2.00    --  -48.00 -23.00 137.77   50
 17  ω    -61.00 -35.00   0.50    2.00    --  -48.00 -23.00  41.51   52
 18  ω    -61.00 -36.00   0.50    2.00    --  -48.00 -23.00 -16.30   50
 19  ω    -61.00 -34.00   0.50    2.00    --  -48.00 -23.00-116.03   54
 20  ω    -64.00 -35.00   0.50    2.00    --  -53.01 125.00 -60.00   58
 21  ω    -90.00 -37.00   0.50    2.00    --  -53.01   0.00 150.00  106
 22  ω    -88.00 -33.00   0.50    2.00    --  -53.01   0.00 -90.00  110
 23  ω    -87.00 -35.00   0.50    2.00    --  -53.01 -15.00  30.00  104
 24  ω    -70.00 -44.00   0.50    2.00    --  -60.00 -22.00  70.46   52
 25  ω    -70.00 -45.00   0.50    2.00    --  -60.00 -22.00  94.46   50
 26  ω    -70.00 -45.00   0.50    2.00    --  -60.50 -22.00-151.34   50
 27  ω    -71.00 -46.00   0.50    2.00    --  -60.50 -22.00-171.40   50
 28  ω    -70.00 -45.00   0.50    2.00    --  -60.50 -22.00 163.83   50
 29  ω    -71.00 -46.00   0.50    2.00    --  -60.50 -22.00-121.60   50
 30  ω     35.00  76.00   0.50    2.00    --   66.60-125.00-120.00   82
 31  ω     44.00  94.00   0.50    2.00    --   66.60-125.00 -30.00  100
 32  ω     35.00  92.00   0.50    2.00    --   66.60-125.00  90.00  114
 33  ω     67.00  95.00   0.50    2.00    --   66.60-125.00-180.00   56
 34  ω     35.00  63.00   0.50    2.00    --   66.60-125.00-180.00   56
 35  ω     29.00  54.00   0.50    2.00    --   66.60 -94.00 -90.00   50
 36  ω     36.00  97.00   0.50    2.00    --   69.84-125.00 120.00  122
 37  ω     79.00 107.00   0.50    2.00    --   69.84   0.00-120.00   56
 38  ω     36.00  76.00   0.50    2.00    --   69.84   0.00-120.00   80
 39  ω     50.00  91.00   0.50    2.00    --   69.84   0.00  90.00   82
 40  ω     36.00  96.00   0.50    2.00    --   69.84-125.00   0.00  120
 41  ω     39.00  92.00   0.50    2.00    --   69.84   0.00  30.00  106
 42  ω     38.00 103.00   0.50    2.00    --   72.00-130.00 -89.92  130
 43  ω     54.00  91.00   0.50    2.00    --   72.66  21.00-168.62   74
 44  ω     55.00  92.00   0.50    2.00    --   72.66  21.00  18.74   74
 45  ω     38.00 103.00   0.50    2.00    --   75.25-128.00  18.18  130
 46  ω     34.00  73.00   0.50    2.00    --   75.25-107.00 -71.55   78
 47  ω     32.00  65.00   0.50    2.00    --   75.25-116.00-157.89   66
 48  ω     40.00  65.00   0.50    2.00    --   75.25 -83.00 144.71   50
 49  ω     34.00 102.00   0.50    2.00    --   75.25-123.00-133.26  136
 50  ω     32.00 101.00   0.50    2.00    --   75.25-119.00  46.28  138
 51  ω     33.00  79.00   0.50    2.00    --   75.25-111.00  47.27   92
 52  ω     96.00 122.00   0.50    2.00    --   75.25  21.00 153.78   52
 53  ω     66.00  92.00   0.50    2.00    --   75.25  21.00 153.78   52
 54  ω     33.00  97.00   0.50    2.00    --   75.25-112.00  78.49  128
 55  ω     57.00 119.00   0.50    2.00    --   75.25  21.00 -93.33  124
 56  ω     76.00 104.00   0.50    2.00    --   75.25-126.00 143.58   56
 57  ω     37.00  72.00   0.50    2.00    --   75.25-126.00 143.58   70
 58  ω     51.00 109.00   0.50    2.00    --   75.25   1.00 126.19  116
 59  ω     34.00  98.00   0.50    2.00    --   75.25-114.00 151.47  128
 60  ω     71.00 103.00   0.50    2.00    --   75.25-123.00 -71.61   64
 61  ω     35.00  60.00   0.50    2.00    --   75.25-123.00 -71.61   50
 62  ω     59.00 113.00   0.50    2.00    --   75.25  21.00 -42.47  108
 63  ω     72.00  97.00   0.50    2.00    --   75.25-114.00  92.92   50
 64  ω     34.00  60.00   0.50    2.00    --   75.25-114.00  92.92   52
 65  ω     58.00  91.00   0.50    2.00    --   75.25  21.00 103.73   66
 66  ω     43.00  88.00   0.50    2.00    --   75.25   7.00 -29.39   90
 67  ω     41.00  86.00   0.50    2.00    --   75.25   4.00-167.46   90
 68  ω     71.00  98.00   0.50    2.00    --   75.25-114.00 -45.51   54
 69  ω     32.00  67.00   0.50    2.00    --   75.25-114.00 -45.51   70
 70  ω     83.00 116.00   0.50    2.00    --   75.25   4.00  17.06   66
 71  ω     42.00  80.00   0.50    2.00    --   75.25   4.00  17.06   76
 72  ω     69.00 102.00   0.50    2.00    --   75.25   3.00 -86.01   66
 73  ω     59.00 115.00   0.50    2.00    --   75.25  21.00  41.61  112
 74  ω     39.00  65.00   0.50    2.00    --   75.25   3.00 -86.01   52
 75  ω     57.00  95.00   0.50    2.00    --   75.25  20.00-132.01   76
 76  ω     91.00 116.00   0.50    2.00    --   75.25   4.00-167.46   50
 77  ω     69.00  95.00   0.50    2.00    --   75.25-116.00-157.89   52
 78  ω     62.00  87.00   0.50    2.00    --   75.25  21.00 132.66   50
 79  ω     59.00  95.00   0.50    2.00    --   75.25  21.00  73.47   72
;
_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      0.1389942000
_diffrn_orient_matrix_UB_12      -0.0682692000
_diffrn_orient_matrix_UB_13      -0.0026201000
_diffrn_orient_matrix_UB_21      0.0667855000
_diffrn_orient_matrix_UB_22      0.1312300000
_diffrn_orient_matrix_UB_23      -0.1012946000
_diffrn_orient_matrix_UB_31      0.0234627000
_diffrn_orient_matrix_UB_32      0.0506098000
_diffrn_orient_matrix_UB_33      0.0950019000
_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                4508
_reflns_number_total             4749
_reflns_odcompleteness_completeness 98.90
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4749
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.097
_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)+(0.0731P)²+0.3900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          
;
Apart for the complexe, some remaining electron density was visible in the unit-cell that was attributed to disordered water molecule.
 The molecule containing O2 was modelled as fully occupied whereas the occupancies of molecules containing O1 and O3 were freely refined.
 Finally a SUMP command was used to model a 
water molecule disordered over three positions (O4 O5 O6).
 This gives a total of 3.3 water molecule per complexe. 
 The hydrogen atoms linked to the water molecule were not
 visible in the difference Fourier maps so that their positions are not reliable.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 1*[Sof(O4)+Sof(H4A)+Sof(H4B)]+1*[Sof(O6)+Sof(H6A)+Sof(H6B)]+1*[Sof(O5)+
 Sof(H5A)+Sof(H5B)]=1 with esd of 0.01
 Sof(O4)=Sof(H4A)=Sof(H4B)=FVAR(1)
 Sof(O6)=Sof(H6A)=Sof(H6B)=FVAR(2)
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(3)
 Sof(O1)=Sof(H1A)=Sof(H1B)=FVAR(4)
 Sof(O3)=Sof(H3A)=Sof(H3B)=FVAR(5)
3.a Riding coordinates:
 O2(H2A,H2B)
3.b Free rotating group:
 O1(H1A,H1B), O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.30866(3) 0.72103(3) 0.67405(3) 0.02957(12) Uani 1 1 d . . . . .
N1 N 0.33996(16) 0.52722(16) 0.79197(15) 0.0321(3) Uani 1 1 d . . . . .
N2 N 0.46270(16) 0.69073(15) 0.54699(15) 0.0302(3) Uani 1 1 d . . . . .
N3 N 0.27908(16) 0.91038(16) 0.54846(16) 0.0337(4) Uani 1 1 d . . . . .
N4 N 0.0695(2) 0.6015(2) 0.6079(2) 0.0498(5) Uani 1 1 d . . . . .
N5 N 0.0847(2) 0.7582(2) 0.8918(2) 0.0588(6) Uani 1 1 d . . . . .
N6 N 0.50437(19) 0.87393(19) 0.75464(16) 0.0407(4) Uani 1 1 d . . . . .
C1 C 0.1576(2) 0.64259(19) 0.6285(2) 0.0360(4) Uani 1 1 d . . . . .
C2 C 0.1615(2) 0.7472(2) 0.8113(2) 0.0408(5) Uani 1 1 d . . . . .
C3 C 0.4418(2) 0.81221(19) 0.72599(17) 0.0329(4) Uani 1 1 d . . . . .
C4 C 0.2364(2) 0.4540(2) 0.87571(19) 0.0372(4) Uani 1 1 d . . . . .
H4 H 0.147389 0.477048 0.863882 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2520(2) 0.3451(2) 0.9799(2) 0.0419(5) Uani 1 1 d . . . . .
H5 H 0.176101 0.290772 1.034281 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3780(2) 0.3182(2) 1.00219(19) 0.0413(5) Uani 1 1 d . . . . .
H6 H 0.389894 0.249770 1.076001 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4909(2) 0.3921(2) 0.91552(18) 0.0363(4) Uani 1 1 d . . . . .
C8 C 0.6245(2) 0.3703(2) 0.9346(2) 0.0407(5) Uani 1 1 d . . . . .
H8 H 0.639936 0.304858 1.008435 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7305(2) 0.4431(2) 0.8474(2) 0.0414(5) Uani 1 1 d . . . . .
H9 H 0.818311 0.435105 0.863282 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7099(2) 0.5300(2) 0.7336(2) 0.0371(4) Uani 1 1 d . . . . .
H10 H 0.786052 0.574912 0.671868 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5823(2) 0.55248(19) 0.70831(18) 0.0329(4) Uani 1 1 d . . . . .
C12 C 0.4694(2) 0.49159(19) 0.80507(18) 0.0319(4) Uani 1 1 d . . . . .
C13 C 0.57268(19) 0.61871(18) 0.58005(18) 0.0314(4) Uani 1 1 d . . . . .
C14 C 0.6787(2) 0.5987(2) 0.49421(19) 0.0368(4) Uani 1 1 d . . . . .
H14 H 0.751539 0.542229 0.518790 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6783(2) 0.6607(2) 0.37343(19) 0.0388(5) Uani 1 1 d . . . . .
H15 H 0.752729 0.651673 0.314018 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5681(2) 0.7360(2) 0.34032(19) 0.0370(4) Uani 1 1 d . . . . .
H16 H 0.566767 0.780824 0.257465 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4587(2) 0.74636(18) 0.42856(17) 0.0316(4) Uani 1 1 d . . . . .
C18 C 0.3407(2) 0.82539(19) 0.38779(18) 0.0346(4) Uani 1 1 d . . . . .
C19 C 0.3109(2) 0.8233(2) 0.2850(2) 0.0423(5) Uani 1 1 d . . . . .
H19 H 0.353943 0.758844 0.253378 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2195(2) 0.9131(3) 0.2258(2) 0.0505(6) Uani 1 1 d . . . . .
H20 H 0.198012 0.905718 0.157761 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1620(2) 1.0101(2) 0.2652(2) 0.0485(6) Uani 1 1 d . . . . .
H21 H 0.104729 1.074452 0.221723 0.058 Uiso 1 1 calc R U . . .
C22 C 0.1868(2) 1.0164(2) 0.3713(2) 0.0409(5) Uani 1 1 d . . . . .
C23 C 0.26893(19) 0.91718(19) 0.43730(18) 0.0344(4) Uani 1 1 d . . . . .
C24 C 0.1310(2) 1.1164(2) 0.4149(2) 0.0463(6) Uani 1 1 d . . . . .
H24 H 0.076015 1.184365 0.371941 0.056 Uiso 1 1 calc R U . . .
C25 C 0.1553(2) 1.1166(2) 0.5183(2) 0.0467(6) Uani 1 1 d . . . . .
H25 H 0.123610 1.187920 0.545030 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2281(2) 1.0091(2) 0.5851(2) 0.0398(5) Uani 1 1 d . . . . .
H26 H 0.241506 1.007001 0.659307 0.048 Uiso 1 1 calc R U . . .
O1 O 0.0350(3) 0.2307(4) 0.8653(3) 0.0686(12) Uani 0.686(7) 1 d G . P A 4
H1A H -0.022703 0.206658 0.934607 0.103 Uiso 0.686(7) 1 d G U P A 4
H1B H 0.073369 0.155485 0.864431 0.103 Uiso 0.686(7) 1 d G U P A 4
O2 O 0.4190(3) 1.0080(2) 0.92394(18) 0.0850(8) Uani 1 1 d . . . . .
H2A H 0.456957 0.967306 0.875924 0.128 Uiso 1 1 d R U . . .
H2B H 0.359907 0.949076 0.979794 0.128 Uiso 1 1 d R U . . .
O3 O -0.0289(3) 0.3481(3) 0.6423(3) 0.0514(10) Uani 0.583(6) 1 d G . P B 7
H3A H -0.015486 0.420026 0.575809 0.077 Uiso 0.583(6) 1 d G U P B 7
H3B H 0.012550 0.366487 0.688511 0.077 Uiso 0.583(6) 1 d G U P B 7
O4 O 0.1296(11) 0.9613(9) 0.9717(8) 0.062(3) Uani 0.329(13) 1 d G . P C 1
H4A H 0.108003 0.911367 0.937118 0.093 Uiso 0.329(13) 1 d G U P C 1
H4B H 0.098608 1.041023 0.935396 0.093 Uiso 0.329(13) 1 d G U P C 1
O5 O 0.1875(8) 1.0234(11) 0.8996(14) 0.097(4) Uani 0.431(15) 1 d G . P D 2
H5A H 0.252885 1.063576 0.908895 0.145 Uiso 0.431(15) 1 d G U P D 2
H5B H 0.221454 0.968690 0.863591 0.145 Uiso 0.431(15) 1 d G U P D 2
O6 O 0.1435(10) 1.1174(11) 0.8392(8) 0.067(4) Uani 0.248(9) 1 d G . P E 3
H6A H 0.115290 1.040488 0.843445 0.100 Uiso 0.248(9) 1 d G U P E 3
H6B H 0.150302 1.110070 0.910312 0.100 Uiso 0.248(9) 1 d G U P E 3


_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 2.0726(16) . y
Cr1 N2 2.0436(17) . y
Cr1 N3 2.0709(16) . y
Cr1 C1 2.085(2) . y
Cr1 C2 2.073(2) . y
Cr1 C3 2.071(2) . y
N1 C4 1.331(3) . ?
N1 C12 1.372(2) . ?
N2 C13 1.361(2) . ?
N2 C17 1.359(3) . ?
N3 C23 1.375(3) . ?
N3 C26 1.329(3) . ?
N4 C1 1.147(3) . ?
N5 C2 1.150(3) . ?
N6 C3 1.148(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(3) . ?
C7 C8 1.420(3) . ?
C7 C12 1.422(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.407(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 C12 1.424(3) . ?
C11 C13 1.488(3) . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(3) . ?
C17 C18 1.487(3) . ?
C18 C19 1.382(3) . ?
C18 C23 1.420(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.349(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.420(4) . ?
C22 C23 1.416(3) . ?
C22 C24 1.403(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.358(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(3) . ?
C26 H26 0.9500 . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8704 . ?
O2 H2A 0.8702 . ?
O2 H2B 0.8700 . ?
O3 H3A 0.8702 . ?
O3 H3B 0.8699 . ?
O4 H4A 0.8689 . ?
O4 H4B 0.8697 . ?
O5 H5A 0.8703 . ?
O5 H5B 0.8702 . ?
O6 H6A 0.8697 . ?
O6 H6B 0.8707 . ?

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 C1 89.27(7) . . y
N2 Cr1 N1 88.19(6) . . y
N2 Cr1 N3 89.31(6) . . y
N2 Cr1 C1 94.94(8) . . y
N2 Cr1 C2 175.94(8) . . y
N2 Cr1 C3 90.85(7) . . y
N3 Cr1 N1 176.71(6) . . y
N3 Cr1 C1 88.81(7) . . y
N3 Cr1 C2 93.40(8) . . y
N3 Cr1 C3 88.27(7) . . y
C2 Cr1 N1 89.21(8) . . y
C2 Cr1 C1 88.15(9) . . y
C3 Cr1 N1 93.90(7) . . y
C3 Cr1 C1 173.49(8) . . y
C3 Cr1 C2 86.22(8) . . y
C4 N1 Cr1 120.01(13) . . ?
C4 N1 C12 119.09(17) . . ?
C12 N1 Cr1 118.38(13) . . ?
C13 N2 Cr1 120.11(13) . . ?
C17 N2 Cr1 120.41(13) . . ?
C17 N2 C13 119.44(17) . . ?
C23 N3 Cr1 117.26(12) . . ?
C26 N3 Cr1 119.79(15) . . ?
C26 N3 C23 119.33(18) . . ?
N4 C1 Cr1 176.3(2) . . ?
N5 C2 Cr1 176.1(2) . . ?
N6 C3 Cr1 172.09(18) . . ?
N1 C4 H4 118.4 . . ?
N1 C4 C5 123.3(2) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.85(19) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 122.40(19) . . ?
C6 C7 C12 118.40(19) . . ?
C8 C7 C12 119.20(19) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.15(19) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.3(2) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 117.42(18) . . ?
C10 C11 C13 118.36(18) . . ?
C12 C11 C13 123.45(17) . . ?
N1 C12 C7 119.76(18) . . ?
N1 C12 C11 120.42(17) . . ?
C7 C12 C11 119.82(18) . . ?
N2 C13 C11 122.22(17) . . ?
N2 C13 C14 120.60(18) . . ?
C14 C13 C11 117.11(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.07(19) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.93(19) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.85(19) . . ?
C17 C16 H16 120.1 . . ?
N2 C17 C16 120.85(18) . . ?
N2 C17 C18 121.54(17) . . ?
C16 C17 C18 117.55(18) . . ?
C19 C18 C17 117.58(19) . . ?
C19 C18 C23 117.70(19) . . ?
C23 C18 C17 124.11(18) . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.2(2) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.2(2) . . ?
C24 C22 C21 122.4(2) . . ?
C24 C22 C23 118.4(2) . . ?
N3 C23 C18 120.41(17) . . ?
N3 C23 C22 119.96(19) . . ?
C22 C23 C18 119.6(2) . . ?
C22 C24 H24 119.9 . . ?
C25 C24 C22 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.7(2) . . ?
C26 C25 H25 120.7 . . ?
N3 C26 C25 122.6(2) . . ?
N3 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
H1A O1 H1B 104.5 . . ?
H2A O2 H2B 104.5 . . ?
H3A O3 H3B 104.5 . . ?
H4A O4 H4B 104.5 . . ?
H5A O5 H5B 109.5 . . ?
H6A O6 H6B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N1 C4 C5 -158.88(17) . . . . ?
Cr1 N1 C12 C7 151.98(15) . . . . ?
Cr1 N1 C12 C11 -28.7(2) . . . . ?
Cr1 N2 C13 C11 3.9(2) . . . . ?
Cr1 N2 C13 C14 -179.32(14) . . . . ?
Cr1 N2 C17 C16 174.53(14) . . . . ?
Cr1 N2 C17 C18 -2.7(2) . . . . ?
Cr1 N3 C23 C18 -31.6(2) . . . . ?
Cr1 N3 C23 C22 148.59(15) . . . . ?
Cr1 N3 C26 C25 -153.37(17) . . . . ?
N1 C4 C5 C6 5.2(3) . . . . ?
N2 C13 C14 C15 5.1(3) . . . . ?
N2 C17 C18 C19 -149.82(19) . . . . ?
N2 C17 C18 C23 39.4(3) . . . . ?
C4 N1 C12 C7 -10.0(3) . . . . ?
C4 N1 C12 C11 169.26(19) . . . . ?
C4 C5 C6 C7 -5.6(3) . . . . ?
C5 C6 C7 C8 178.8(2) . . . . ?
C5 C6 C7 C12 -1.4(3) . . . . ?
C6 C7 C8 C9 179.1(2) . . . . ?
C6 C7 C12 N1 9.3(3) . . . . ?
C6 C7 C12 C11 -169.94(19) . . . . ?
C7 C8 C9 C10 -6.4(3) . . . . ?
C8 C7 C12 N1 -170.86(18) . . . . ?
C8 C7 C12 C11 9.9(3) . . . . ?
C8 C9 C10 C11 4.6(3) . . . . ?
C9 C10 C11 C12 4.5(3) . . . . ?
C9 C10 C11 C13 -165.83(19) . . . . ?
C10 C11 C12 N1 169.18(18) . . . . ?
C10 C11 C12 C7 -11.5(3) . . . . ?
C10 C11 C13 N2 -154.24(18) . . . . ?
C10 C11 C13 C14 28.8(3) . . . . ?
C11 C13 C14 C15 -177.93(18) . . . . ?
C12 N1 C4 C5 2.8(3) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C12 C11 C13 N2 36.1(3) . . . . ?
C12 C11 C13 C14 -140.8(2) . . . . ?
C13 N2 C17 C16 -3.0(3) . . . . ?
C13 N2 C17 C18 179.72(17) . . . . ?
C13 C11 C12 N1 -21.0(3) . . . . ?
C13 C11 C12 C7 158.24(19) . . . . ?
C13 C14 C15 C16 -3.6(3) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C15 C16 C17 N2 4.5(3) . . . . ?
C15 C16 C17 C18 -178.13(18) . . . . ?
C16 C17 C18 C19 32.8(3) . . . . ?
C16 C17 C18 C23 -138.0(2) . . . . ?
C17 N2 C13 C11 -178.57(17) . . . . ?
C17 N2 C13 C14 -1.8(3) . . . . ?
C17 C18 C19 C20 -167.7(2) . . . . ?
C17 C18 C23 N3 -18.8(3) . . . . ?
C17 C18 C23 C22 161.05(19) . . . . ?
C18 C19 C20 C21 3.2(4) . . . . ?
C19 C18 C23 N3 170.42(18) . . . . ?
C19 C18 C23 C22 -9.7(3) . . . . ?
C19 C20 C21 C22 -4.1(4) . . . . ?
C20 C21 C22 C23 -2.0(3) . . . . ?
C20 C21 C22 C24 179.0(2) . . . . ?
C21 C22 C23 N3 -171.15(18) . . . . ?
C21 C22 C23 C18 9.0(3) . . . . ?
C21 C22 C24 C25 178.6(2) . . . . ?
C22 C24 C25 C26 -4.9(3) . . . . ?
C23 N3 C26 C25 4.6(3) . . . . ?
C23 C18 C19 C20 3.7(3) . . . . ?
C23 C22 C24 C25 -0.4(3) . . . . ?
C24 C22 C23 N3 7.9(3) . . . . ?
C24 C22 C23 C18 -171.98(18) . . . . ?
C24 C25 C26 N3 2.9(3) . . . . ?
C26 N3 C23 C18 169.92(18) . . . . ?
C26 N3 C23 C22 -9.9(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 1.900
_oxdiff_exptl_absorpt_empirical_full_min 0.747
####################################################################### 
# 
# 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_CrtpyBr
_database_code_depnum_ccdc_archive 'CCDC 2133578'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 Br3 Cr N3'
_chemical_formula_sum            'C15 H11 Br3 Cr N3'
_chemical_formula_weight         525.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H11 Cr Br3 N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.4851(2)
_cell_length_b                   14.3395(2)
_cell_length_c                   13.9396(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.309(2)
_cell_angle_gamma                90
_cell_volume                     1627.81(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21581
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.2650
_cell_measurement_theta_min      4.3740
_shelx_estimated_absorpt_T_max   0.539
_shelx_estimated_absorpt_T_min   0.268
_exptl_absorpt_coefficient_mu    14.393
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.390
_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    2.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0339
0 -1 0 0.0210
0 1 0 0.0358
5 4 -2 0.0295
-1 -2 0 0.0080
0 0 1 0.0377

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.049
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 -0.0015 -0.9994 -0.0994 -0.0523 0.0250
-0.0025 -0.9986 -0.0000 -0.0204 -0.0117 -0.1047
0.0025 0.9986 0.0000 0.0204 0.0117 0.1047
4.8442 4.3750 -1.5696 -0.2543 0.8616 0.4391
-1.0046 -1.9974 -0.0022 -0.0023 -0.2081 -0.1971
-0.0002 0.0015 0.9994 0.0994 0.0523 -0.0250

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29627
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.947
_diffrn_reflns_theta_min         4.520
_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 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  27.00   0.50    1.00    --   -4.00  31.00 175.19   50
  2  ω      9.00  35.00   0.50    1.00    --    4.00  30.00  66.97   52
  3  ω      9.00  34.00   0.50    1.00    --    4.00  30.00-160.76   50
  4  ω     11.00  36.00   0.50    1.00    --    4.00  30.00 132.09   50
  5  ω     -7.00  18.00   0.50    1.00    --  -20.00  39.00 161.17   50
  6  ω    -51.00 -26.00   0.50    1.00    --  -32.00 -25.00 -58.48   50
  7  ω    -28.00   4.00   0.50    1.00    --  -40.00  50.00-116.84   64
  8  ω     29.00  55.00   0.50    1.00    --   40.00  24.00  81.10   52
  9  ω    -61.00 -35.00   0.50    1.00    --  -48.00 -23.00 -47.96   52
 10  ω    -62.00 -36.00   0.50    1.00    --  -48.00 -23.00-105.57   52
 11  ω    -64.00 -39.00   0.50    1.00    --  -53.01 125.00 120.00   50
 12  ω    -66.00 -35.00   0.50    1.00    --  -53.01 125.00-120.00   62
 13  ω    -79.00 -20.00   0.50    1.00    --  -53.01   0.00-150.00  118
 14  ω    -76.00 -42.00   0.50    1.00    --  -53.01 125.00-180.00   68
 15  ω    -70.00 -44.00   0.50    1.00    --  -60.00 -22.00  24.51   52
 16  ω    -96.00 -50.00   0.50    1.00    --  -60.50 -21.00 -61.79   92
 17  ω    -71.00 -46.00   0.50    1.00    --  -60.50 -22.00   3.04   50
 18  ω    -70.00 -45.00   0.50    1.00    --  -60.50 -22.00-122.45   50
 19  ω    -71.00 -46.00   0.50    1.00    --  -60.50 -22.00 -18.26   50
 20  ω     40.00  72.00   0.50    1.00    --   66.60 -94.00  30.00   64
 21  ω     44.00  72.00   0.50    1.00    --   66.60 -94.00  60.00   56
 22  ω     29.00  57.00   0.50    1.00    --   66.60 -94.00-180.00   56
 23  ω     29.00  60.00   0.50    1.00    --   66.60 -94.00-150.00   62
 24  ω     48.00  74.00   0.50    1.00    --   66.60  15.00 -30.00   52
 25  ω     42.00  68.00   0.50    1.00    --   69.84 -94.00 150.00   52
 26  ω     35.00  61.00   0.50    1.00    --   69.84 -94.00   0.00   52
 27  ω     72.00  98.00   0.50    1.00    --   69.84-125.00  90.00   52
 28  ω     46.00  98.00   0.50    1.00    --   69.84   0.00-120.00  104
 29  ω     36.00  61.00   0.50    1.00    --   69.84-125.00   0.00   50
 30  ω     64.00  89.00   0.50    1.00    --   72.66  21.00  72.27   50
 31  ω     88.00 120.00   0.50    1.00    --   75.25  20.00  18.59   64
 32  ω     82.00 107.00   0.50    1.00    --   75.25-131.00 -21.81   50
 33  ω     72.00 100.00   0.50    1.00    --   75.25-116.00  52.74   56
 34  ω     40.00  66.00   0.50    1.00    --   75.25-131.00 -21.81   52
 35  ω     40.00  65.00   0.50    1.00    --   75.25 -63.00  43.55   50
 36  ω     34.00  59.00   0.50    1.00    --   75.25-116.00  52.74   50
 37  ω     86.00 112.00   0.50    1.00    --   75.25  21.00 140.50   52
 38  ω     33.00  65.00   0.50    1.00    --   75.25 -56.00-132.86   64
 39  ω     83.00 112.00   0.50    1.00    --   75.25-139.00 154.45   58
 40  ω     90.00 122.00   0.50    1.00    --   75.25  21.00  57.44   64
 41  ω     46.00  75.00   0.50    1.00    --   75.25 -82.00 -13.96   58
 42  ω     41.00  68.00   0.50    1.00    --   75.25 -97.00  46.19   54
 43  ω     58.00  83.00   0.50    1.00    --   75.25  21.00  57.44   50
 44  ω     58.00  84.00   0.50    1.00    --   75.25  21.00 140.50   52
 45  ω     50.00  82.00   0.50    1.00    --   75.25-135.00 -44.09   64
 46  ω     35.00  60.00   0.50    1.00    --   75.25-103.00 139.20   50
 47  ω     68.00  94.00   0.50    1.00    --   75.25-125.00 -77.59   52
 48  ω     70.00  95.00   0.50    1.00    --   75.25-110.00  23.73   50
 49  ω     57.00  94.00   0.50    1.00    --   75.25  21.00-161.89   74
 50  ω     77.00 102.00   0.50    1.00    --   75.25   4.00-145.35   50
 51  ω     53.00  82.00   0.50    1.00    --   75.25  20.00 -68.52   58
 52  ω     33.00  59.00   0.50    1.00    --   75.25-110.00  23.73   52
 53  ω     42.00  70.00   0.50    1.00    --   75.25   4.00-145.35   56
 54  ω     60.00  87.00   0.50    1.00    --   75.25   0.00-102.71   54
 55  ω     48.00  87.00   0.50    1.00    --   75.25  12.00 -72.19   78
 56  ω     37.00  62.00   0.50    1.00    --   75.25 -96.00 102.71   50
 57  ω     55.00  81.00   0.50    1.00    --   75.25  20.00-170.25   52
 58  ω     52.00 105.00   0.50    1.00    --   75.25   6.00 -35.95  106
 59  ω     60.00  85.00   0.50    1.00    --   75.25  19.00 105.45   50
 60  ω     34.00  62.00   0.50    1.00    --   75.25 -62.00-173.61   56
 61  ω     92.00 117.00   0.50    1.00    --   75.25  21.00 123.04   50
 62  ω     34.00  59.00   0.50    1.00    --   75.25 -61.00  -1.13   50
 63  ω     63.00  89.00   0.50    1.00    --   75.25  21.00  88.14   52
 64  ω     45.00  77.00   0.50    1.00    --   75.25-105.00-133.67   64
 65  ω     61.00  86.00   0.50    1.00    --   75.25  21.00 -25.73   50
 66  ω     35.00  87.00   0.50    1.00    --   75.25-105.00 -12.60  104
 67  ω     58.00  85.00   0.50    1.00    --   75.25  21.00 123.04   54
 68  ω     70.00  95.00   0.50    1.00    --   75.25-112.00  90.94   50
 69  ω     38.00  63.00   0.50    1.00    --   75.25 -92.00 -46.28   50
 70  ω     87.00 112.00   0.50    1.00    --   75.25   1.00 114.33   50
 71  ω     39.00  65.00   0.50    1.00    --   75.25   1.00 114.33   52
 72  ω     63.00  88.00   0.50    1.00    --   75.25-152.00 -19.19   50
 73  ω     35.00  61.00   0.50    1.00    --   75.25-112.00  90.94   52
 74  ω     63.00  90.00   0.50    1.00    --   75.25   7.00  62.35   54
 75  ω     63.00  89.00   0.50    1.00    --   75.25  21.00  25.51   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      -0.0388328000
_diffrn_orient_matrix_UB_12      0.0205596000
_diffrn_orient_matrix_UB_13      0.0994642000
_diffrn_orient_matrix_UB_21      0.1847106000
_diffrn_orient_matrix_UB_22      0.0112072000
_diffrn_orient_matrix_UB_23      0.0523468000
_diffrn_orient_matrix_UB_31      -0.0121802000
_diffrn_orient_matrix_UB_32      0.1048397000
_diffrn_orient_matrix_UB_33      -0.0251367000
_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                3179
_reflns_number_total             3273
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (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         0.370
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+1.5563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_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 0.20417(3) 0.39305(2) 0.63560(2) 0.02175(7) Uani 1 1 d . . . . .
Br2 Br 0.30475(3) 0.34839(2) 0.89408(2) 0.02734(8) Uani 1 1 d . . . . .
Br3 Br 0.72843(3) 0.34858(2) 0.90099(2) 0.02683(8) Uani 1 1 d . . . . .
Cr1 Cr 0.46324(4) 0.37113(2) 0.77335(3) 0.01789(9) Uani 1 1 d . . . . .
N1 N 0.4957(2) 0.51434(13) 0.78396(13) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.5789(2) 0.39488(13) 0.66983(13) 0.0191(4) Uani 1 1 d . . . . .
N3 N 0.4862(2) 0.23716(13) 0.72259(13) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.4518(3) 0.57078(16) 0.84845(17) 0.0245(5) Uani 1 1 d . . . . .
H1 H 0.412437 0.544151 0.899723 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4622(3) 0.66747(17) 0.84260(19) 0.0286(5) Uani 1 1 d . . . . .
H2 H 0.430006 0.706315 0.889011 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5201(3) 0.70589(16) 0.76813(19) 0.0288(5) Uani 1 1 d . . . . .
H3 H 0.523483 0.771676 0.760907 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5732(3) 0.64762(16) 0.70387(19) 0.0261(5) Uani 1 1 d . . . . .
H4 H 0.616861 0.672971 0.653753 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5616(3) 0.55226(15) 0.71402(16) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.6158(3) 0.48344(15) 0.65202(16) 0.0209(4) Uani 1 1 d . . . . .
C7 C 0.6985(3) 0.50181(17) 0.58104(17) 0.0255(5) Uani 1 1 d . . . . .
H7 H 0.726115 0.563872 0.568228 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7397(3) 0.42727(18) 0.52930(18) 0.0288(5) Uani 1 1 d . . . . .
H8 H 0.798566 0.438268 0.481640 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6959(3) 0.33720(17) 0.54634(17) 0.0262(5) Uani 1 1 d . . . . .
H9 H 0.722043 0.286334 0.509879 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6129(3) 0.32273(16) 0.61799(16) 0.0206(4) Uani 1 1 d . . . . .
C11 C 0.5582(3) 0.23206(15) 0.64682(16) 0.0205(4) Uani 1 1 d . . . . .
C12 C 0.5798(3) 0.14797(16) 0.60361(18) 0.0246(5) Uani 1 1 d . . . . .
H12 H 0.628022 0.146226 0.549801 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5304(3) 0.06639(16) 0.63968(18) 0.0277(5) Uani 1 1 d . . . . .
H13 H 0.543976 0.007937 0.610905 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4611(3) 0.07124(16) 0.71820(18) 0.0278(5) Uani 1 1 d . . . . .
H14 H 0.428100 0.016027 0.744894 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4405(3) 0.15758(16) 0.75747(18) 0.0249(5) Uani 1 1 d . . . . .
H15 H 0.392087 0.160502 0.811134 0.030 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
Br1 Cr1 2.4995(4) . ?
Br2 Cr1 2.4532(4) . ?
Br3 Cr1 2.4667(4) . ?
Cr1 N1 2.0718(19) . ?
Cr1 N2 1.9891(19) . ?
Cr1 N3 2.0753(19) . ?
N1 C1 1.338(3) . ?
N1 C5 1.365(3) . ?
N2 C6 1.348(3) . ?
N2 C10 1.339(3) . ?
N3 C11 1.363(3) . ?
N3 C15 1.340(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 C6 1.468(3) . ?
C6 C7 1.389(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 C11 1.474(3) . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 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
Br2 Cr1 Br1 90.600(14) . . ?
Br2 Cr1 Br3 93.009(14) . . ?
Br3 Cr1 Br1 176.302(17) . . ?
N1 Cr1 Br1 90.05(5) . . ?
N1 Cr1 Br2 99.81(5) . . ?
N1 Cr1 Br3 90.13(5) . . ?
N1 Cr1 N3 156.71(8) . . ?
N2 Cr1 Br1 85.86(5) . . ?
N2 Cr1 Br2 176.02(5) . . ?
N2 Cr1 Br3 90.56(5) . . ?
N2 Cr1 N1 78.41(7) . . ?
N2 Cr1 N3 78.37(7) . . ?
N3 Cr1 Br1 90.06(5) . . ?
N3 Cr1 Br2 103.47(5) . . ?
N3 Cr1 Br3 88.32(5) . . ?
C1 N1 Cr1 126.22(15) . . ?
C1 N1 C5 119.07(19) . . ?
C5 N1 Cr1 114.63(14) . . ?
C6 N2 Cr1 118.86(15) . . ?
C10 N2 Cr1 118.97(15) . . ?
C10 N2 C6 122.14(19) . . ?
C11 N3 Cr1 114.80(14) . . ?
C15 N3 Cr1 126.88(15) . . ?
C15 N3 C11 118.31(19) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 121.9(2) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.5(2) . . ?
N1 C5 C6 114.29(19) . . ?
C4 C5 C6 124.2(2) . . ?
N2 C6 C5 113.42(19) . . ?
N2 C6 C7 120.0(2) . . ?
C7 C6 C5 126.6(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.5(2) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 120.1(2) . . ?
N2 C10 C11 113.72(18) . . ?
C9 C10 C11 126.1(2) . . ?
N3 C11 C10 114.09(19) . . ?
N3 C11 C12 121.8(2) . . ?
C12 C11 C10 124.1(2) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.4(2) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?

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 -172.72(16) . . . . ?
Cr1 N1 C5 C4 172.41(17) . . . . ?
Cr1 N1 C5 C6 -7.1(2) . . . . ?
Cr1 N2 C6 C5 -0.4(2) . . . . ?
Cr1 N2 C6 C7 179.15(16) . . . . ?
Cr1 N2 C10 C9 -178.98(16) . . . . ?
Cr1 N2 C10 C11 -0.4(2) . . . . ?
Cr1 N3 C11 C10 2.5(2) . . . . ?
Cr1 N3 C11 C12 -178.85(17) . . . . ?
Cr1 N3 C15 C14 179.96(17) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
N1 C5 C6 N2 5.0(3) . . . . ?
N1 C5 C6 C7 -174.5(2) . . . . ?
N2 C6 C7 C8 0.6(3) . . . . ?
N2 C10 C11 N3 -1.5(3) . . . . ?
N2 C10 C11 C12 179.9(2) . . . . ?
N3 C11 C12 C13 -1.5(3) . . . . ?
C1 N1 C5 C4 -4.6(3) . . . . ?
C1 N1 C5 C6 175.91(19) . . . . ?
C1 C2 C3 C4 -2.8(3) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C3 C4 C5 N1 1.6(3) . . . . ?
C3 C4 C5 C6 -179.0(2) . . . . ?
C4 C5 C6 N2 -174.5(2) . . . . ?
C4 C5 C6 C7 6.0(4) . . . . ?
C5 N1 C1 C2 3.9(3) . . . . ?
C5 C6 C7 C8 -179.9(2) . . . . ?
C6 N2 C10 C9 3.1(3) . . . . ?
C6 N2 C10 C11 -178.24(19) . . . . ?
C6 C7 C8 C9 1.5(3) . . . . ?
C7 C8 C9 C10 -1.4(3) . . . . ?
C8 C9 C10 N2 -0.9(3) . . . . ?
C8 C9 C10 C11 -179.4(2) . . . . ?
C9 C10 C11 N3 177.1(2) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C10 N2 C6 C5 177.45(19) . . . . ?
C10 N2 C6 C7 -3.0(3) . . . . ?
C10 C11 C12 C13 177.0(2) . . . . ?
C11 N3 C15 C14 -1.2(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 N3 -0.4(4) . . . . ?
C15 N3 C11 C10 -176.50(19) . . . . ?
C15 N3 C11 C12 2.2(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 5.987
_oxdiff_exptl_absorpt_empirical_full_min 0.623
####################################################################### 
# 
# 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_CrtpyCN
_database_code_depnum_ccdc_archive 'CCDC 2133577'
loop_
_audit_author_name
_audit_author_address
'Celine Besnard'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-12-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H11 Cr N6'
_chemical_formula_sum            'C18 H11 Cr N6'
_chemical_formula_weight         363.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H11 Cr1 N6'
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'

_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                   9.09570(10)
_cell_length_b                   13.1460(2)
_cell_length_c                   14.3005(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.079(2)
_cell_angle_gamma                90
_cell_volume                     1634.53(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    65287
_cell_measurement_temperature    119.99(14)
_cell_measurement_theta_max      73.4740
_cell_measurement_theta_min      3.3760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.864
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.524
_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    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             740
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0329
0 0 -1 0.0535
0 -1 0 0.0484
0 1 0 0.0466
-1 1 0 0.0149
1 -1 0 0.0216

_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.037
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0007 0.0013 1.0003 0.0058 -0.1111 0.0183
0.0007 -0.0013 -1.0003 -0.0058 0.1111 -0.0183
0.0006 -0.9988 0.0011 -0.0567 0.0137 0.1014
-0.0006 0.9988 -0.0011 0.0567 -0.0137 -0.1014
-1.0001 0.9995 -0.0027 0.2019 0.0585 -0.0302
1.0001 -0.9995 0.0027 -0.2019 -0.0585 0.0302

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            91918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.664
_diffrn_reflns_theta_min         4.667
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(14)
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  62.00   0.50    1.50    --   32.00  23.00 -94.33   88
  2  ω    -56.00 -28.00   0.50    1.50    --  -40.00 -24.00-122.83   56
  3  ω    -98.00 -22.00   0.50    1.50    --  -53.01 -15.00 -60.00  152
  4  ω    -41.00 -14.00   0.50    1.50    --  -60.50  38.00 158.51   54
  5  ω   -107.00 -38.00   0.50    1.50    --  -60.50 -20.00 169.13  138
  6  ω    -71.00 -45.00   0.50    1.50    --  -60.50 -22.00-152.88   52
  7  ω    -71.00 -45.00   0.50    1.50    --  -60.50 -22.00-131.93   52
  8  ω     29.00  74.00   0.50    1.50    --   66.60 -94.00-150.00   90
  9  ω     32.00  78.00   0.50    1.50    --   69.84 -94.00-150.00   92
 10  ω     32.00  78.00   0.50    1.50    --   69.84 -94.00 -60.00   92
 11  ω     39.00 115.00   0.50    1.50    --   75.25   3.00-112.55  152
 12  ω     57.00 122.00   0.50    1.50    --   75.25  21.00  29.46  130
 13  ω     43.00 121.00   0.50    1.50    --   75.25  17.00-106.17  156
 14  ω     39.00 115.00   0.50    1.50    --   75.25   3.00 -32.06  152
 15  ω     32.00 100.00   0.50    1.50    --   75.25-116.00-162.19  136
 16  ω     34.00  92.00   0.50    1.50    --   75.25-106.00-129.99  116
 17  ω     57.00 122.00   0.50    1.50    --   75.25  21.00 -13.54  130
 18  ω     43.00 121.00   0.50    1.50    --   75.25  18.00 -69.27  156
 19  ω     53.00 122.00   0.50    1.50    --   75.25  20.00  65.88  138
 20  ω     39.00  80.00   0.50    1.50    --   75.25 -89.00 155.41   82
 21  ω     31.00 100.00   0.50    1.50    --   75.25-118.00 -61.08  138
 22  ω     36.00  68.00   0.50    1.50    --   75.25 -68.00 -51.57   64
 23  ω     40.00 116.00   0.50    1.50    --   75.25   5.00-156.74  152
 24  ω     41.00 117.00   0.50    1.50    --   75.25   6.00  38.95  152
 25  ω     48.00 122.00   0.50    1.50    --   75.25  19.00 145.15  148
 26  ω     40.00  76.00   0.50    1.50    --   75.25 -83.00-135.96   72
 27  ω     37.00  85.00   0.50    1.50    --   75.25 -96.00 146.37   96
 28  ω     57.00 122.00   0.50    1.50    --   75.25  21.00-136.42  130
 29  ω     38.00  82.00   0.50    1.50    --   75.25 -93.00 110.82   88
 30  ω     57.00 122.00   0.50    1.50    --   75.25  21.00  96.39  130
 31  ω     35.00  89.00   0.50    1.50    --   75.25-103.00-158.27  108
 32  ω     35.00  90.00   0.50    1.50    --   75.25-104.00 -99.56  110
 33  ω     43.00 119.00   0.50    1.50    --   75.25  11.00 176.94  152
 34  ω     35.00  89.00   0.50    1.50    --   75.25-102.00  14.62  108
 35  ω     24.00  71.00   0.50    1.50    --   40.00  22.00-156.79   94
 36  ω     35.00  95.00   0.50    1.50    --   66.60-125.00 120.00  120
 37  ω     36.00  67.00   0.50    1.50    --   72.00 -74.00  24.18   62
 38  ω      9.00  34.00   0.50    1.50    --    4.00  30.00 -35.65   50
 39  ω      4.00  31.00   0.50    1.50    --   -4.00  33.00 -88.17   54
 40  ω     11.00  37.00   0.50    1.50    --    8.00  29.00-138.52   52
 41  ω      0.00  26.00   0.50    1.50    --   -8.00  33.00-167.19   52
 42  ω     17.00  43.00   0.50    1.50    --   12.00  27.00  90.53   52
 43  ω     19.00  45.00   0.50    1.50    --   20.00  26.00 -12.54   52
 44  ω    -13.00  12.00   0.50    1.50    --  -24.00  47.00  80.78   50
 45  ω     22.00  47.00   0.50    1.50    --   36.00  23.00-122.68   50
 46  ω    -56.00 -31.00   0.50    1.50    --  -40.00 -24.00 131.99   50
 47  ω    -62.00 -37.00   0.50    1.50    --  -48.00 -23.00 -23.87   50
 48  ω    -62.00 -37.00   0.50    1.50    --  -48.00 -23.00  -0.08   50
 49  ω    -60.00 -34.00   0.50    1.50    --  -48.00 -23.00 -95.78   52
 50  ω    -62.00 -36.00   0.50    1.50    --  -48.00 -23.00  24.20   52
 51  ω    -88.00 -20.00   0.50    1.50    --  -53.01   0.00   0.00  136
 52  ω    -62.00 -36.00   0.50    1.50    --  -53.01 125.00-120.00   52
 53  ω    -55.00 -26.00   0.50    1.50    --  -53.01   0.00 150.00   58
 54  ω    -74.00 -48.00   0.50    1.50    --  -53.01 116.00 137.00   52
 55  ω    -65.00 -39.00   0.50    1.50    --  -53.01 125.00 -30.00   52
 56  ω    -84.00 -55.00   0.50    1.50    --  -53.01   0.00-150.00   58
 57  ω    -78.00 -16.00   0.50    1.50    --  -53.01   0.00  60.00  124
 58  ω    -90.00 -63.00   0.50    1.50    --  -53.01   0.00 150.00   54
 59  ω    -41.00 -16.00   0.50    1.50    --  -53.01   0.00-150.00   50
 60  ω    -45.00 -19.00   0.50    1.50    --  -53.01 116.00 137.00   52
 61  ω     44.00  70.00   0.50    1.50    --   60.00  22.00   6.60   52
 62  ω     67.00  94.00   0.50    1.50    --   66.60-125.00 -60.00   54
 63  ω     36.00  78.00   0.50    1.50    --   66.60-125.00   0.00   84
 64  ω     35.00  63.00   0.50    1.50    --   66.60-125.00 -60.00   56
 65  ω     35.00  98.00   0.50    1.50    --   69.84-125.00  90.00  126
 66  ω     66.00  92.00   0.50    1.50    --   69.84-125.00 -30.00   52
 67  ω     36.00  63.00   0.50    1.50    --   69.84-125.00 -30.00   54
 68  ω     73.00  98.00   0.50    1.50    --   69.84-125.00-180.00   50
 69  ω     36.00  62.00   0.50    1.50    --   69.84-125.00-180.00   52
 70  ω     54.00  80.00   0.50    1.50    --   72.66  21.00  88.54   52
 71  ω     53.00  80.00   0.50    1.50    --   75.25  20.00-157.07   54
 72  ω     76.00 102.00   0.50    1.50    --   75.25-121.00 155.11   52
 73  ω     34.00  68.00   0.50    1.50    --   75.25-121.00 155.11   68
 74  ω     37.00  65.00   0.50    1.50    --   75.25 -97.00  89.17   56
 75  ω     34.00  75.00   0.50    1.50    --   75.25-106.00 -83.50   82
 76  ω     35.00  93.00   0.50    1.50    --   75.25-107.00  64.88  116
 77  ω     74.00  99.00   0.50    1.50    --   75.25-115.00  28.11   50
 78  ω     32.00  57.00   0.50    1.50    --   75.25-115.00  28.11   50
 79  ω     40.00  90.00   0.50    1.50    --   75.25-104.00 101.82  100
 80  ω     65.00  94.00   0.50    1.50    --   75.25-110.00 -11.86   58
 81  ω     57.00  92.00   0.50    1.50    --   75.25  21.00 -50.59   70
 82  ω     38.00  64.00   0.50    1.50    --   75.25-110.00 -11.86   52
 83  ω     53.00 117.00   0.50    1.50    --   75.25-150.00  75.70  128
 84  ω     76.00 101.00   0.50    1.50    --   75.25-119.00-109.39   50
 85  ω     88.00 114.00   0.50    1.50    --   75.25   4.00 107.98   52
 86  ω     40.00  76.00   0.50    1.50    --   75.25   4.00 107.98   72
 87  ω     31.00  57.00   0.50    1.50    --   75.25-119.00-109.39   52
 88  ω      9.00  36.00   0.50    1.50    --    4.00  30.00 -35.65   54
 89  ω      4.00  31.00   0.50    1.50    --   -4.00  33.00 -88.17   54
 90  ω      0.00  29.00   0.50    1.50    --   -8.00  34.00  42.90   58
 91  ω     11.00  39.00   0.50    1.50    --    8.00  29.00-138.52   56
 92  ω      0.00  29.00   0.50    1.50    --   -8.00  34.00 121.28   58
 93  ω      8.00  48.00   0.50    1.50    --   12.00  26.00 162.31   80
 94  ω     11.00  44.00   0.50    1.50    --   12.00  27.00  90.53   66
 95  ω     -4.00  23.00   0.50    1.50    --  -16.00  38.00-124.15   54
 96  ω     -4.00  23.00   0.50    1.50    --  -16.00  38.00  99.45   54
 97  ω     -6.00  26.00   0.50    1.50    --  -16.00  36.00   3.79   64
 98  ω     16.00  48.00   0.50    1.50    --   20.00  26.00 -12.54   64
 99  ω    -13.00  13.00   0.50    1.50    --  -24.00  47.00 178.69   52
100  ω    -18.00  19.00   0.50    1.50    --  -28.00  36.00  82.97   74
101  ω    -56.00 -28.00   0.50    1.50    --  -40.00 -24.00 131.99   56
102  ω    -62.00 -34.00   0.50    1.50    --  -48.00 -23.00  12.06   56
103  ω    -62.00 -34.00   0.50    1.50    --  -48.00 -23.00  73.06   56
104  ω    -62.00 -34.00   0.50    1.50    --  -48.00 -23.00 -95.78   56
105  ω    -81.00 -35.00   0.50    1.50    --  -53.01 125.00-120.00   92
106  ω    -90.00 -16.00   0.50    1.50    --  -53.01   0.00  90.00  148
107  ω    -90.00 -16.00   0.50    1.50    --  -53.01   0.00   0.00  148
108  ω    -81.00 -35.00   0.50    1.50    --  -53.01 125.00 -30.00   92
109  ω    -98.00 -22.00   0.50    1.50    --  -53.01 -15.00-180.00  152
110  ω    -70.00 -44.00   0.50    1.50    --  -60.00 -22.00  49.65   52
111  ω     44.00  71.00   0.50    1.50    --   60.00  22.00   6.60   54
112  ω    -71.00 -45.00   0.50    1.50    --  -60.50 -22.00  -9.90   52
113  ω     35.00  95.00   0.50    1.50    --   66.60-125.00 150.00  120
114  ω     29.00  74.00   0.50    1.50    --   66.60 -94.00 -30.00   90
115  ω     35.00  95.00   0.50    1.50    --   66.60-125.00 -90.00  120
116  ω     35.00  95.00   0.50    1.50    --   66.60-125.00-150.00  120
117  ω     33.00 107.00   0.50    1.50    --   69.84   0.00 120.00  148
118  ω     35.00  98.00   0.50    1.50    --   69.84-125.00 120.00  126
119  ω     35.00  98.00   0.50    1.50    --   69.84-125.00   0.00  126
120  ω     32.00  78.00   0.50    1.50    --   69.84 -94.00  30.00   92
121  ω     35.00  98.00   0.50    1.50    --   69.84-125.00-180.00  126
122  ω     35.00  98.00   0.50    1.50    --   69.84-125.00  90.00  126
123  ω     39.00 115.00   0.50    1.50    --   75.25   3.00 -32.06  152
124  ω     39.00 115.00   0.50    1.50    --   75.25   3.00-112.55  152
125  ω     43.00 121.00   0.50    1.50    --   75.25  17.00-106.17  156
126  ω     44.00 120.00   0.50    1.50    --   75.25  14.00  58.06  152
127  ω     37.00  86.00   0.50    1.50    --   75.25 -98.00 141.21   98
128  ω     39.00  71.00   0.50    1.50    --   75.25 -75.00  33.65   64
129  ω     40.00 116.00   0.50    1.50    --   75.25   5.00 164.46  152
130  ω     37.00  85.00   0.50    1.50    --   75.25 -97.00  89.17   96
131  ω     31.00 101.00   0.50    1.50    --   75.25-119.00-109.39  140
132  ω     33.00  96.00   0.50    1.50    --   75.25-111.00 -97.81  126
133  ω     34.00  92.00   0.50    1.50    --   75.25-106.00 -83.50  116
134  ω     53.00 122.00   0.50    1.50    --   75.25  20.00-157.07  138
135  ω     32.00  99.00   0.50    1.50    --   75.25-115.00  28.11  134
136  ω     39.00 114.00   0.50    1.50    --   75.25   2.00  97.58  150
137  ω     32.00 102.00   0.50    1.50    --   75.25-121.00 155.11  140
138  ω     39.00 114.00   0.50    1.50    --   75.25   1.00 162.55  150
139  ω     33.00  95.00   0.50    1.50    --   75.25-110.00 -11.86  124
140  ω     57.00 122.00   0.50    1.50    --   75.25  21.00 -50.59  130
141  ω     43.00 121.00   0.50    1.50    --   75.25  18.00 -69.27  156
142  ω     35.00  90.00   0.50    1.50    --   75.25-104.00 101.82  110
143  ω     34.00  93.00   0.50    1.50    --   75.25-107.00  64.88  118
144  ω     51.00 119.00   0.50    1.50    --   75.25-150.00  75.70  136
;
_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      -0.1452500000
_diffrn_orient_matrix_UB_12      0.0566880000
_diffrn_orient_matrix_UB_13      0.0056425000
_diffrn_orient_matrix_UB_21      -0.0720713000
_diffrn_orient_matrix_UB_22      -0.0138923000
_diffrn_orient_matrix_UB_23      -0.1110989000
_diffrn_orient_matrix_UB_31      -0.0714066000
_diffrn_orient_matrix_UB_32      -0.1015810000
_diffrn_orient_matrix_UB_33      0.0183849000
_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                3256
_reflns_number_total             3295
_reflns_odcompleteness_completeness 98.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00046(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.133
_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)+(0.0539P)²+0.6356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_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 0.46637(3) 0.36749(2) 0.77129(2) 0.01618(11) Uani 1 1 d . . . . .
N1 N 0.49701(15) 0.52229(10) 0.79205(10) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.57375(14) 0.40247(10) 0.67248(9) 0.0175(2) Uani 1 1 d . . . . .
N3 N 0.48592(14) 0.22626(9) 0.71219(9) 0.0180(3) Uani 1 1 d . . . . .
N4 N 0.14016(16) 0.42182(12) 0.61603(11) 0.0299(3) Uani 1 1 d . . . . .
N5 N 0.26783(18) 0.33509(12) 0.92023(11) 0.0325(3) Uani 1 1 d . . . . .
N6 N 0.78011(18) 0.30780(13) 0.93629(12) 0.0365(4) Uani 1 1 d . . . . .
C1 C 0.45341(18) 0.57838(13) 0.85773(12) 0.0244(3) Uani 1 1 d . . . . .
H1 H 0.416737 0.544773 0.905305 0.029 Uiso 1 1 calc R U . . .
C2 C 0.46013(19) 0.68359(13) 0.85841(12) 0.0273(3) Uani 1 1 d . . . . .
H2 H 0.430582 0.721732 0.906379 0.033 Uiso 1 1 calc R U . . .
C3 C 0.51082(19) 0.73193(12) 0.78772(13) 0.0282(4) Uani 1 1 d . . . . .
H3 H 0.512036 0.804116 0.784931 0.034 Uiso 1 1 calc R U . . .
C4 C 0.55989(18) 0.67498(12) 0.72091(12) 0.0250(3) Uani 1 1 d . . . . .
H4 H 0.596789 0.707469 0.672865 0.030 Uiso 1 1 calc R U . . .
C5 C 0.55411(17) 0.57008(12) 0.72549(11) 0.0205(3) Uani 1 1 d . . . . .
C6 C 0.60627(16) 0.50073(12) 0.66066(11) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.68466(17) 0.52725(12) 0.59436(12) 0.0244(3) Uani 1 1 d . . . . .
H7 H 0.708697 0.596282 0.585708 0.029 Uiso 1 1 calc R U . . .
C8 C 0.72704(19) 0.45025(13) 0.54099(12) 0.0272(3) Uani 1 1 d . . . . .
H8 H 0.783774 0.466532 0.496825 0.033 Uiso 1 1 calc R U . . .
C9 C 0.68749(19) 0.34964(13) 0.55139(12) 0.0245(3) Uani 1 1 d . . . . .
H9 H 0.713035 0.297258 0.513110 0.029 Uiso 1 1 calc R U . . .
C10 C 0.60953(16) 0.32769(11) 0.61933(10) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.56145(16) 0.22603(12) 0.64290(10) 0.0185(3) Uani 1 1 d . . . . .
C12 C 0.59204(19) 0.13684(11) 0.60067(12) 0.0226(3) Uani 1 1 d . . . . .
H12 H 0.645357 0.138199 0.552659 0.027 Uiso 1 1 calc R U . . .
C13 C 0.54328(18) 0.04544(12) 0.62988(12) 0.0250(3) Uani 1 1 d . . . . .
H13 H 0.562793 -0.016813 0.601939 0.030 Uiso 1 1 calc R U . . .
C14 C 0.46614(18) 0.04563(12) 0.69987(12) 0.0252(3) Uani 1 1 d . . . . .
H14 H 0.431514 -0.016373 0.720255 0.030 Uiso 1 1 calc R U . . .
C15 C 0.43982(19) 0.13730(11) 0.74006(13) 0.0223(3) Uani 1 1 d . . . . .
H15 H 0.387679 0.137155 0.788700 0.027 Uiso 1 1 calc R U . . .
C16 C 0.25737(17) 0.39914(11) 0.66856(11) 0.0203(3) Uani 1 1 d . . . . .
C17 C 0.34234(18) 0.34093(13) 0.86835(11) 0.0224(3) Uani 1 1 d . . . . .
C18 C 0.66922(18) 0.33415(12) 0.87952(11) 0.0229(3) Uani 1 1 d . . . 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 2.0636(13) . y
Cr1 N2 1.9932(12) . y
Cr1 N3 2.0692(13) . y
Cr1 C16 2.0748(15) . y
Cr1 C17 2.0593(16) . y
Cr1 C18 2.0771(16) . y
N1 C1 1.342(2) . ?
N1 C5 1.364(2) . ?
N2 C6 1.347(2) . ?
N2 C10 1.340(2) . ?
N3 C11 1.3616(19) . ?
N3 C15 1.3417(19) . ?
N4 C16 1.149(2) . ?
N5 C17 1.145(2) . ?
N6 C18 1.147(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(2) . ?
C5 C6 1.475(2) . ?
C6 C7 1.388(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(2) . ?
C10 C11 1.476(2) . ?
C11 C12 1.384(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(2) . ?
C15 H15 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 N3 156.84(5) . . y
N1 Cr1 C16 87.77(6) . . y
N1 Cr1 C18 92.76(6) . . y
N2 Cr1 N1 78.52(5) . . y
N2 Cr1 N3 78.38(5) . . y
N2 Cr1 C16 89.40(5) . . y
N2 Cr1 C17 175.17(6) . . y
N2 Cr1 C18 93.67(6) . . y
N3 Cr1 C16 93.52(5) . . y
N3 Cr1 C18 87.18(6) . . y
C16 Cr1 C18 176.93(6) . . y
C17 Cr1 N1 98.50(6) . . y
C17 Cr1 N3 104.65(6) . . y
C17 Cr1 C16 86.67(6) . . y
C17 Cr1 C18 90.26(6) . . y
C1 N1 Cr1 125.95(11) . . ?
C1 N1 C5 119.12(14) . . ?
C5 N1 Cr1 114.64(10) . . ?
C6 N2 Cr1 118.79(10) . . ?
C10 N2 Cr1 118.96(10) . . ?
C10 N2 C6 122.25(13) . . ?
C11 N3 Cr1 114.93(10) . . ?
C15 N3 Cr1 126.08(10) . . ?
C15 N3 C11 118.87(13) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.15(15) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.53(15) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.97(15) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.78(15) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.34(14) . . ?
N1 C5 C6 114.38(14) . . ?
C4 C5 C6 124.28(14) . . ?
N2 C6 C5 113.02(13) . . ?
N2 C6 C7 120.17(14) . . ?
C7 C6 C5 126.80(14) . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.26(15) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.83(14) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.24(15) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 120.17(14) . . ?
N2 C10 C11 113.41(12) . . ?
C9 C10 C11 126.40(14) . . ?
N3 C11 C10 114.26(13) . . ?
N3 C11 C12 121.90(14) . . ?
C12 C11 C10 123.82(13) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.65(15) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.48(15) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.25(15) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.84(15) . . ?
N3 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
N4 C16 Cr1 175.22(15) . . ?
N5 C17 Cr1 173.60(15) . . ?
N6 C18 Cr1 174.40(15) . . ?

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 -171.39(11) . . . . ?
Cr1 N1 C5 C4 170.44(11) . . . . ?
Cr1 N1 C5 C6 -9.16(16) . . . . ?
Cr1 N2 C6 C5 -0.28(16) . . . . ?
Cr1 N2 C6 C7 178.24(11) . . . . ?
Cr1 N2 C10 C9 -178.57(11) . . . . ?
Cr1 N2 C10 C11 0.15(16) . . . . ?
Cr1 N3 C11 C10 -2.66(16) . . . . ?
Cr1 N3 C11 C12 176.07(11) . . . . ?
Cr1 N3 C15 C14 -176.09(12) . . . . ?
N1 C1 C2 C3 1.2(2) . . . . ?
N1 C5 C6 N2 6.28(18) . . . . ?
N1 C5 C6 C7 -172.12(14) . . . . ?
N2 C6 C7 C8 0.4(2) . . . . ?
N2 C10 C11 N3 1.68(18) . . . . ?
N2 C10 C11 C12 -177.02(14) . . . . ?
N3 C11 C12 C13 0.3(2) . . . . ?
C1 N1 C5 C4 -3.7(2) . . . . ?
C1 N1 C5 C6 176.75(13) . . . . ?
C1 C2 C3 C4 -2.8(2) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C3 C4 C5 N1 2.1(2) . . . . ?
C3 C4 C5 C6 -178.38(15) . . . . ?
C4 C5 C6 N2 -173.31(13) . . . . ?
C4 C5 C6 C7 8.3(2) . . . . ?
C5 N1 C1 C2 2.0(2) . . . . ?
C5 C6 C7 C8 178.65(14) . . . . ?
C6 N2 C10 C9 2.2(2) . . . . ?
C6 N2 C10 C11 -179.06(13) . . . . ?
C6 C7 C8 C9 2.1(2) . . . . ?
C7 C8 C9 C10 -2.4(2) . . . . ?
C8 C9 C10 N2 0.3(2) . . . . ?
C8 C9 C10 C11 -178.26(14) . . . . ?
C9 C10 C11 N3 -179.69(14) . . . . ?
C9 C10 C11 C12 1.6(2) . . . . ?
C10 N2 C6 C5 178.94(12) . . . . ?
C10 N2 C6 C7 -2.5(2) . . . . ?
C10 C11 C12 C13 178.92(14) . . . . ?
C11 N3 C15 C14 -0.4(2) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C13 C14 C15 N3 0.7(3) . . . . ?
C15 N3 C11 C10 -178.81(13) . . . . ?
C15 N3 C11 C12 -0.1(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 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.839
