# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

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

data_mo_fm158_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1831744'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 Br0.75 Cl5.25 Cr2 N4 O0'
_chemical_formula_weight         646.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.7436(10)
_cell_length_b                   7.0456(9)
_cell_length_c                   11.7412(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.740(4)
_cell_angle_gamma                90
_cell_volume                     639.85(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5236
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.582
_shelx_estimated_absorpt_T_min   0.511
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.549533
_exptl_absorpt_correction_T_max  0.745490
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1184 before and 0.0398 after correction.
TH5 Ratio of minimum to maximum transmission is 0.7371.
TH5 λ/2 correction factor is Not present.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5236
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.633
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2610
_reflns_number_gt                2026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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.
;

#Start of Validation Reply Form
_vrf_PLAT341_mo_fm158_0m_4       
;
RESPONSE:
 The blade-like crystals used were small and poorly-diffracting 
 crystal. Several attempts at recrystallization using different
 solvents failed to give better quality crystals. Despite this,
 data of acceptable quality was obtained and structure solved 
 unambiguously. 
;
#End Validation Reply Form

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1161P)²+2.6206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2610
_refine_ls_number_parameters     141
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2033
_refine_ls_wR_factor_gt          0.1910
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.6836(2) 0.7900(3) 0.68062(17) 0.0190(7) Uani 1 1 d . . . . .
Cl1 Cl 0.7032(4) 0.4714(4) 0.7310(3) 0.0255(13) Uani 0.971(16) 1 d . . P . .
Br1 Br 0.7032(4) 0.4714(4) 0.7310(3) 0.0255(13) Uani 0.029(16) 1 d . . P . .
Cl2 Cl 0.3796(3) 0.8105(5) 0.6822(2) 0.0257(12) Uani 0.900(14) 1 d . . P . .
Br2 Br 0.3796(3) 0.8105(5) 0.6822(2) 0.0257(12) Uani 0.100(14) 1 d . . P . .
Cl3 Cl 0.7375(3) 0.9095(4) 0.8684(2) 0.0278(11) Uani 0.756(17) 1 d . . P . .
Br3 Br 0.7375(3) 0.9095(4) 0.8684(2) 0.0278(11) Uani 0.244(17) 1 d . . P . .
N1 N 0.2306(16) 0.1412(19) 0.8874(12) 0.029(3) Uani 1 1 d . . . . .
N2 N 0.3193(16) 0.400(2) 0.8053(12) 0.037(3) Uani 1 1 d . . . . .
H10 H 0.3854 0.4874 0.7764 0.044 Uiso 1 1 calc R U . . .
C1 C 0.765(2) 0.741(2) 0.5027(14) 0.032(4) Uani 1 1 d . . . . .
H1 H 0.7355 0.6282 0.4620 0.038 Uiso 1 1 calc R U . . .
C2 C 0.674(2) 0.898(3) 0.5022(13) 0.036(4) Uani 1 1 d . . . . .
H2 H 0.5688 0.9177 0.4586 0.043 Uiso 1 1 calc R U . . .
C3 C 0.755(4) 1.037(3) 0.5769(19) 0.061(7) Uani 1 1 d . . . . .
H3 H 0.7139 1.1595 0.5950 0.073 Uiso 1 1 calc R U . . .
C4 C 0.912(3) 0.949(3) 0.6179(16) 0.050(5) Uani 1 1 d . . . . .
H4 H 0.9986 1.0069 0.6665 0.060 Uiso 1 1 calc R U . . .
C5 C 0.9185(18) 0.771(3) 0.5765(13) 0.038(4) Uani 1 1 d . . . . .
H5 H 1.0074 0.6804 0.5928 0.046 Uiso 1 1 calc R U . . .
C6 C 0.372(2) 0.235(2) 0.8513(14) 0.026(3) Uani 1 1 d . . . . .
H6 H 0.4875 0.1911 0.8578 0.032 Uiso 1 1 calc R U . . .
C7 C 0.089(2) 0.250(2) 0.8600(15) 0.035(4) Uani 1 1 d . . . . .
H7 H -0.0281 0.2197 0.8733 0.042 Uiso 1 1 calc R U . . .
C8 C 0.145(2) 0.407(3) 0.8115(15) 0.035(4) Uani 1 1 d . . . . .
H8 H 0.0733 0.5090 0.7850 0.042 Uiso 1 1 calc R U . . .
C9 C 0.246(2) -0.039(3) 0.9470(15) 0.041(4) Uani 1 1 d . . . . .
H9A H 0.3300 -0.1193 0.9097 0.061 Uiso 1 1 calc R U . . .
H9B H 0.1337 -0.1021 0.9453 0.061 Uiso 1 1 calc R U . . .
H9C H 0.2863 -0.0162 1.0263 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C3 2.209(17) . ?
Cr1 C2 2.227(15) . ?
Cr1 C1 2.237(17) . ?
Cr1 C5 2.243(14) . ?
Cr1 C4 2.249(17) . ?
Cr1 Cl1 2.325(4) . ?
Cr1 Cl2 2.360(3) . ?
Cr1 Cl3 2.379(3) . ?
N1 C6 1.362(19) . ?
N1 C7 1.37(2) . ?
N1 C9 1.45(2) . ?
N2 C6 1.33(2) . ?
N2 C8 1.36(2) . ?
N2 H10 0.8800 . ?
C1 C2 1.31(2) . ?
C1 C5 1.45(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.44(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.43(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.35(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.32(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Cr1 C2 37.8(8) . . ?
C3 Cr1 C1 61.1(7) . . ?
C2 Cr1 C1 34.2(6) . . ?
C3 Cr1 C5 61.0(8) . . ?
C2 Cr1 C5 60.0(6) . . ?
C1 Cr1 C5 37.9(6) . . ?
C3 Cr1 C4 37.3(9) . . ?
C2 Cr1 C4 60.9(7) . . ?
C1 Cr1 C4 60.6(6) . . ?
C5 Cr1 C4 34.9(8) . . ?
C3 Cr1 Cl1 152.3(6) . . ?
C2 Cr1 Cl1 124.7(5) . . ?
C1 Cr1 Cl1 94.1(4) . . ?
C5 Cr1 Cl1 92.0(6) . . ?
C4 Cr1 Cl1 121.4(6) . . ?
C3 Cr1 Cl2 103.5(7) . . ?
C2 Cr1 Cl2 89.8(4) . . ?
C1 Cr1 Cl2 110.0(4) . . ?
C5 Cr1 Cl2 147.5(4) . . ?
C4 Cr1 Cl2 140.7(6) . . ?
Cl1 Cr1 Cl2 96.32(14) . . ?
C3 Cr1 Cl3 101.2(6) . . ?
C2 Cr1 Cl3 138.4(5) . . ?
C1 Cr1 Cl3 151.1(4) . . ?
C5 Cr1 Cl3 114.6(5) . . ?
C4 Cr1 Cl3 91.2(5) . . ?
Cl1 Cr1 Cl3 95.71(13) . . ?
Cl2 Cr1 Cl3 95.85(12) . . ?
C6 N1 C7 107.5(14) . . ?
C6 N1 C9 121.6(14) . . ?
C7 N1 C9 130.8(14) . . ?
C6 N2 C8 107.1(15) . . ?
C6 N2 H10 126.5 . . ?
C8 N2 H10 126.5 . . ?
C2 C1 C5 107.8(16) . . ?
C2 C1 Cr1 72.5(10) . . ?
C5 C1 Cr1 71.3(9) . . ?
C2 C1 H1 126.1 . . ?
C5 C1 H1 126.1 . . ?
Cr1 C1 H1 121.8 . . ?
C1 C2 C3 110.5(17) . . ?
C1 C2 Cr1 73.3(10) . . ?
C3 C2 Cr1 70.4(10) . . ?
C1 C2 H2 124.8 . . ?
C3 C2 H2 124.8 . . ?
Cr1 C2 H2 123.1 . . ?
C4 C3 C2 104.7(17) . . ?
C4 C3 Cr1 72.9(11) . . ?
C2 C3 Cr1 71.8(10) . . ?
C4 C3 H3 127.7 . . ?
C2 C3 H3 127.7 . . ?
Cr1 C3 H3 119.8 . . ?
C5 C4 C3 109.1(17) . . ?
C5 C4 Cr1 72.3(10) . . ?
C3 C4 Cr1 69.8(10) . . ?
C5 C4 H4 125.5 . . ?
C3 C4 H4 125.5 . . ?
Cr1 C4 H4 124.0 . . ?
C4 C5 C1 107.8(17) . . ?
C4 C5 Cr1 72.8(10) . . ?
C1 C5 Cr1 70.8(9) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Cr1 C5 H5 122.0 . . ?
N2 C6 N1 108.5(14) . . ?
N2 C6 H6 125.8 . . ?
N1 C6 H6 125.8 . . ?
C8 C7 N1 107.1(14) . . ?
C8 C7 H7 126.4 . . ?
N1 C7 H7 126.4 . . ?
C7 C8 N2 109.9(17) . . ?
C7 C8 H8 125.1 . . ?
N2 C8 H8 125.1 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
C5 C1 C2 C3 -2.0(19) . . . . ?
Cr1 C1 C2 C3 60.9(12) . . . . ?
C5 C1 C2 Cr1 -63.0(11) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
Cr1 C2 C3 C4 66.0(12) . . . . ?
C1 C2 C3 Cr1 -62.7(13) . . . . ?
C2 C3 C4 C5 -3.2(19) . . . . ?
Cr1 C3 C4 C5 62.0(13) . . . . ?
C2 C3 C4 Cr1 -65.2(11) . . . . ?
C3 C4 C5 C1 2.2(19) . . . . ?
Cr1 C4 C5 C1 62.6(11) . . . . ?
C3 C4 C5 Cr1 -60.4(12) . . . . ?
C2 C1 C5 C4 -0.1(19) . . . . ?
Cr1 C1 C5 C4 -63.8(11) . . . . ?
C2 C1 C5 Cr1 63.7(12) . . . . ?
C8 N2 C6 N1 -0.8(17) . . . . ?
C7 N1 C6 N2 1.4(17) . . . . ?
C9 N1 C6 N2 -176.6(14) . . . . ?
C6 N1 C7 C8 -1.4(18) . . . . ?
C9 N1 C7 C8 176.3(16) . . . . ?
N1 C7 C8 N2 1.0(19) . . . . ?
C6 N2 C8 C7 -0.1(19) . . . . ?

_refine_diff_density_max         1.280
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.177

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_mo_FMCR3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1831745'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H23 Cl2 Cr N2'
_chemical_formula_weight         450.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3840(6)
_cell_length_b                   14.9768(10)
_cell_length_c                   14.9659(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.549(2)
_cell_angle_gamma                90
_cell_volume                     2101.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.92

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0471 after correction.
TH5 Ratio of minimum to maximum transmission is 0.9190.
TH5 λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61071
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         27.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4752
_reflns_number_gt                3145
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4752
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1419
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.18660(5) 0.67948(3) 0.55443(3) 0.02053(16) Uani 1 1 d . . . . .
Cl1 Cl 0.21954(7) 0.53632(5) 0.61131(4) 0.02063(18) Uani 1 1 d . . . . .
Cl2 Cl 0.23648(8) 0.74840(5) 0.69141(5) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.4859(2) 0.76244(17) 0.50840(18) 0.0261(6) Uani 1 1 d . . . . .
N2 N 0.4562(3) 0.63375(17) 0.44756(17) 0.0246(6) Uani 1 1 d . . . . .
C1 C 0.3892(3) 0.6940(2) 0.4994(2) 0.0228(7) Uani 1 1 d . . . . .
C2 C 0.6076(3) 0.7447(2) 0.4628(2) 0.0342(8) Uani 1 1 d . . . . .
H2 H 0.688934 0.782064 0.459268 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5881(3) 0.6636(2) 0.4242(2) 0.0325(8) Uani 1 1 d . . . . .
H3 H 0.653020 0.633140 0.387935 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0956(3) 0.7221(2) 0.4206(2) 0.0333(8) Uani 1 1 d . . . . .
H4 H 0.150828 0.734458 0.366282 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0583(3) 0.7845(2) 0.4850(2) 0.0322(8) Uani 1 1 d . . . . .
H5 H 0.081547 0.849704 0.484379 0.039 Uiso 1 1 calc R U . . .
C6 C -0.0299(3) 0.7416(2) 0.5459(2) 0.0344(8) Uani 1 1 d . . . . .
H6 H -0.079233 0.770781 0.596079 0.041 Uiso 1 1 calc R U . . .
C7 C -0.0450(3) 0.6532(2) 0.5190(2) 0.0327(8) Uani 1 1 d . . . . .
H7 H -0.105622 0.607453 0.547727 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0331(3) 0.6398(2) 0.4428(2) 0.0343(8) Uani 1 1 d . . . . .
H8 H 0.036520 0.583414 0.407165 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4638(3) 0.8486(2) 0.5519(2) 0.0268(7) Uani 1 1 d . . . . .
H9A H 0.557398 0.878233 0.562238 0.032 Uiso 1 1 calc R U . . .
H9B H 0.423458 0.837967 0.610944 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3661(3) 0.9101(2) 0.4986(2) 0.0239(7) Uani 1 1 d . . . . .
C11 C 0.2880(3) 0.9726(2) 0.5435(2) 0.0317(8) Uani 1 1 d . . . . .
H11 H 0.299444 0.976602 0.606806 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1934(4) 1.0296(2) 0.4983(3) 0.0371(9) Uani 1 1 d . . . . .
H12 H 0.139689 1.071648 0.530368 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1778(4) 1.0247(2) 0.4066(3) 0.0405(9) Uani 1 1 d . . . . .
H13 H 0.112665 1.063092 0.375054 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2571(4) 0.9639(2) 0.3605(2) 0.0367(8) Uani 1 1 d . . . . .
H14 H 0.247264 0.960884 0.297140 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3502(3) 0.9076(2) 0.4062(2) 0.0302(8) Uani 1 1 d . . . . .
H15 H 0.404687 0.866165 0.373824 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3969(3) 0.5490(2) 0.4140(2) 0.0263(7) Uani 1 1 d . . . . .
H16A H 0.305490 0.537653 0.442518 0.032 Uiso 1 1 calc R U . . .
H16B H 0.463312 0.500126 0.431799 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3710(4) 0.5468(2) 0.3127(2) 0.0348(8) Uani 1 1 d . . . . .
H17A H 0.304092 0.595025 0.293765 0.042 Uiso 1 1 calc R U . . .
H17B H 0.462025 0.556571 0.283058 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3096(4) 0.4578(2) 0.2857(2) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.1646(4) 0.4477(3) 0.2610(2) 0.0346(8) Uani 1 1 d . . . . .
H19 H 0.103765 0.498435 0.260351 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1094(4) 0.3656(3) 0.2378(2) 0.0433(10) Uani 1 1 d . . . . .
H20 H 0.011414 0.360602 0.219760 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1934(4) 0.2905(3) 0.2403(2) 0.0471(10) Uani 1 1 d . . . . .
H21 H 0.154282 0.233724 0.225149 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3380(4) 0.2995(3) 0.2658(2) 0.0430(9) Uani 1 1 d . . . . .
H22 H 0.397529 0.248203 0.267463 0.052 Uiso 1 1 calc R U . . .
C23 C 0.3948(4) 0.3808(2) 0.2881(2) 0.0340(8) Uani 1 1 d . . . . .
H23 H 0.493184 0.385327 0.305540 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C1 2.117(3) . ?
Cr1 C5 2.212(3) . ?
Cr1 C6 2.233(3) . ?
Cr1 C4 2.236(3) . ?
Cr1 C8 2.237(3) . ?
Cr1 C7 2.248(3) . ?
Cr1 Cl1 2.3224(9) . ?
Cr1 Cl2 2.3241(8) . ?
N1 C1 1.372(4) . ?
N1 C2 1.381(4) . ?
N1 C9 1.463(4) . ?
N2 C1 1.361(4) . ?
N2 C3 1.376(4) . ?
N2 C16 1.466(4) . ?
C2 C3 1.354(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.400(5) . ?
C4 C8 1.411(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.413(5) . ?
C5 H5 1.0000 . ?
C6 C7 1.389(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.397(5) . ?
C7 H7 1.0000 . ?
C8 H8 1.0000 . ?
C9 C10 1.504(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.382(4) . ?
C10 C15 1.385(4) . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.525(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.501(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.401(5) . ?
C18 C23 1.403(5) . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(5) . ?
C22 H22 0.9500 . ?
C23 H23 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
C1 Cr1 C5 102.92(12) . . ?
C1 Cr1 C6 139.97(12) . . ?
C5 Cr1 C6 37.06(12) . . ?
C1 Cr1 C4 86.31(12) . . ?
C5 Cr1 C4 36.69(13) . . ?
C6 Cr1 C4 61.30(13) . . ?
C1 Cr1 C8 107.24(13) . . ?
C5 Cr1 C8 61.28(13) . . ?
C6 Cr1 C8 60.92(13) . . ?
C4 Cr1 C8 36.78(13) . . ?
C1 Cr1 C7 143.28(12) . . ?
C5 Cr1 C7 60.91(13) . . ?
C6 Cr1 C7 36.11(12) . . ?
C4 Cr1 C7 60.80(13) . . ?
C8 Cr1 C7 36.29(13) . . ?
C1 Cr1 Cl1 97.48(8) . . ?
C5 Cr1 Cl1 152.83(9) . . ?
C6 Cr1 Cl1 120.77(9) . . ?
C4 Cr1 Cl1 129.13(10) . . ?
C8 Cr1 Cl1 95.69(9) . . ?
C7 Cr1 Cl1 92.08(9) . . ?
C1 Cr1 Cl2 98.55(8) . . ?
C5 Cr1 Cl2 100.51(10) . . ?
C6 Cr1 Cl2 90.71(10) . . ?
C4 Cr1 Cl2 135.87(10) . . ?
C8 Cr1 Cl2 150.97(10) . . ?
C7 Cr1 Cl2 116.12(10) . . ?
Cl1 Cr1 Cl2 93.92(3) . . ?
C1 N1 C2 111.4(3) . . ?
C1 N1 C9 126.6(2) . . ?
C2 N1 C9 121.7(3) . . ?
C1 N2 C3 111.9(3) . . ?
C1 N2 C16 126.3(3) . . ?
C3 N2 C16 121.7(3) . . ?
N2 C1 N1 103.4(3) . . ?
N2 C1 Cr1 126.8(2) . . ?
N1 C1 Cr1 129.8(2) . . ?
C3 C2 N1 106.5(3) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C5 C4 C8 107.6(3) . . ?
C5 C4 Cr1 70.74(19) . . ?
C8 C4 Cr1 71.68(18) . . ?
C5 C4 H4 126.2 . . ?
C8 C4 H4 126.2 . . ?
Cr1 C4 H4 126.2 . . ?
C4 C5 C6 108.2(3) . . ?
C4 C5 Cr1 72.57(19) . . ?
C6 C5 Cr1 72.28(18) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 H5 125.8 . . ?
Cr1 C5 H5 125.8 . . ?
C7 C6 C5 107.6(3) . . ?
C7 C6 Cr1 72.54(19) . . ?
C5 C6 Cr1 70.65(17) . . ?
C7 C6 H6 126.1 . . ?
C5 C6 H6 126.1 . . ?
Cr1 C6 H6 126.1 . . ?
C6 C7 C8 108.9(3) . . ?
C6 C7 Cr1 71.34(18) . . ?
C8 C7 Cr1 71.42(18) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
Cr1 C7 H7 125.5 . . ?
C7 C8 C4 107.8(3) . . ?
C7 C8 Cr1 72.29(18) . . ?
C4 C8 Cr1 71.54(18) . . ?
C7 C8 H8 126.0 . . ?
C4 C8 H8 126.0 . . ?
Cr1 C8 H8 126.0 . . ?
N1 C9 C10 113.6(2) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C15 118.0(3) . . ?
C11 C10 C9 118.8(3) . . ?
C15 C10 C9 123.3(3) . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
N2 C16 C17 113.6(3) . . ?
N2 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N2 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C16 109.2(3) . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C23 117.7(3) . . ?
C19 C18 C17 121.5(3) . . ?
C23 C18 C17 120.7(3) . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 118.5(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?

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
C3 N2 C1 N1 -0.8(3) . . . . ?
C16 N2 C1 N1 -177.1(3) . . . . ?
C3 N2 C1 Cr1 -179.0(2) . . . . ?
C16 N2 C1 Cr1 4.7(4) . . . . ?
C2 N1 C1 N2 0.5(3) . . . . ?
C9 N1 C1 N2 174.5(3) . . . . ?
C2 N1 C1 Cr1 178.6(2) . . . . ?
C9 N1 C1 Cr1 -7.4(4) . . . . ?
C1 N1 C2 C3 -0.1(4) . . . . ?
C9 N1 C2 C3 -174.4(3) . . . . ?
N1 C2 C3 N2 -0.4(4) . . . . ?
C1 N2 C3 C2 0.8(4) . . . . ?
C16 N2 C3 C2 177.3(3) . . . . ?
C8 C4 C5 C6 -1.4(4) . . . . ?
Cr1 C4 C5 C6 -64.0(2) . . . . ?
C8 C4 C5 Cr1 62.6(2) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
Cr1 C5 C6 C7 -63.6(2) . . . . ?
C4 C5 C6 Cr1 64.2(2) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
Cr1 C6 C7 C8 -61.9(2) . . . . ?
C5 C6 C7 Cr1 62.4(2) . . . . ?
C6 C7 C8 C4 -1.3(4) . . . . ?
Cr1 C7 C8 C4 -63.2(2) . . . . ?
C6 C7 C8 Cr1 61.9(2) . . . . ?
C5 C4 C8 C7 1.6(4) . . . . ?
Cr1 C4 C8 C7 63.6(2) . . . . ?
C5 C4 C8 Cr1 -62.0(2) . . . . ?
C1 N1 C9 C10 -72.8(4) . . . . ?
C2 N1 C9 C10 100.6(3) . . . . ?
N1 C9 C10 C11 152.0(3) . . . . ?
N1 C9 C10 C15 -28.0(4) . . . . ?
C15 C10 C11 C12 1.8(5) . . . . ?
C9 C10 C11 C12 -178.2(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 C10 0.3(5) . . . . ?
C11 C10 C15 C14 -1.6(5) . . . . ?
C9 C10 C15 C14 178.5(3) . . . . ?
C1 N2 C16 C17 112.8(3) . . . . ?
C3 N2 C16 C17 -63.2(4) . . . . ?
N2 C16 C17 C18 -179.5(3) . . . . ?
C16 C17 C18 C19 104.5(3) . . . . ?
C16 C17 C18 C23 -72.7(4) . . . . ?
C23 C18 C19 C20 -1.7(5) . . . . ?
C17 C18 C19 C20 -179.0(3) . . . . ?
C18 C19 C20 C21 1.7(5) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C18 -0.4(5) . . . . ?
C19 C18 C23 C22 1.0(5) . . . . ?
C17 C18 C23 C22 178.4(3) . . . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_mo_FM153_0m
_database_code_depnum_ccdc_archive 'CCDC 1831746'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H23 Br0.76 Cl1.24 Cr N2'
_chemical_formula_weight         484.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.920(4)
_cell_length_b                   14.406(6)
_cell_length_c                   14.898(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2129.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9730
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.36

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             987
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    2.135
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_T_max  0.7897
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.8588.
The λ/2 correction factor is Not present.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58967
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.467
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4388
_reflns_number_gt                3744
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+3.9876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1456 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.013(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4388
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.67758(11) 0.32661(6) 0.36424(6) 0.0287(3) Uani 1 1 d . . . . .
Br1 Br 0.89319(11) 0.39478(8) 0.38468(8) 0.0444(5) Uani 0.378(7) 1 d . . P . .
Cl1 Cl 0.89319(11) 0.39478(8) 0.38468(8) 0.0444(5) Uani 0.622(7) 1 d . . P . .
Br2 Br 0.56874(12) 0.42992(8) 0.46842(7) 0.0422(4) Uani 0.388(7) 1 d . . P . .
Cl2 Cl 0.56874(12) 0.42992(8) 0.46842(7) 0.0422(4) Uani 0.612(7) 1 d . . P . .
N1 N 0.5115(6) 0.4382(4) 0.2179(3) 0.0350(12) Uani 1 1 d . . . . .
N2 N 0.7093(6) 0.4079(3) 0.1685(3) 0.0352(13) Uani 1 1 d . . . . .
C1 C 0.6279(7) 0.3943(4) 0.2416(4) 0.0301(14) Uani 1 1 d . . . . .
C2 C 0.5234(8) 0.4796(4) 0.1340(5) 0.0437(18) Uani 1 1 d . . . . .
H2 H 0.4564 0.5154 0.1044 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6450(8) 0.4600(4) 0.1032(4) 0.0434(18) Uani 1 1 d . . . . .
H3 H 0.6814 0.4782 0.0469 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3876(8) 0.4490(6) 0.2720(5) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.3785 0.5152 0.2887 0.066 Uiso 1 1 calc R U . . .
H4B H 0.3986 0.4132 0.3282 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2606(10) 0.4190(6) 0.2280(6) 0.063(2) Uani 1 1 d . . . . .
H5A H 0.2543 0.4464 0.1672 0.076 Uiso 1 1 calc R U . . .
H5B H 0.1822 0.4404 0.2635 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2600(10) 0.3147(5) 0.2217(5) 0.057(2) Uani 1 1 d . . . . .
C7 C 0.2003(11) 0.2646(8) 0.2907(6) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.1667 0.2963 0.3419 0.089 Uiso 1 1 calc R U . . .
C8 C 0.1897(11) 0.1716(9) 0.2856(8) 0.083(3) Uani 1 1 d . . . . .
H8 H 0.1438 0.1380 0.3312 0.100 Uiso 1 1 calc R U . . .
C9 C 0.2461(9) 0.1252(6) 0.2135(9) 0.074(3) Uani 1 1 d . . . . .
H9 H 0.2391 0.0595 0.2100 0.089 Uiso 1 1 calc R U . . .
C10 C 0.3110(8) 0.1720(6) 0.1479(7) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.3506 0.1390 0.0994 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3200(9) 0.2667(5) 0.1509(6) 0.059(2) Uani 1 1 d . . . . .
H11 H 0.3668 0.2994 0.1052 0.071 Uiso 1 1 calc R U . . .
C12 C 0.8372(9) 0.3630(6) 0.1510(5) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.8884 0.3584 0.2078 0.069 Uiso 1 1 calc R U . . .
H12B H 0.8901 0.4019 0.1090 0.069 Uiso 1 1 calc R U . . .
C13 C 0.8205(7) 0.2620(5) 0.1093(5) 0.0459(17) Uani 1 1 d . . . . .
C14 C 0.6977(8) 0.2293(6) 0.0764(6) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.6233 0.2705 0.0723 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6824(11) 0.1382(6) 0.0500(6) 0.0637(12) Uani 1 1 d . . . . .
H15 H 0.5985 0.1165 0.0275 0.076 Uiso 1 1 calc R U . . .
C16 C 0.7949(9) 0.0775(7) 0.0570(5) 0.0637(12) Uani 1 1 d . . . . .
H16 H 0.7866 0.0136 0.0426 0.076 Uiso 1 1 calc R U . . .
C17 C 0.9149(10) 0.1134(6) 0.0850(5) 0.0637(12) Uani 1 1 d . . . . .
H17 H 0.9919 0.0742 0.0864 0.076 Uiso 1 1 calc R U . . .
C18 C 0.9279(10) 0.2013(6) 0.1103(6) 0.0637(12) Uani 1 1 d . . . . .
H18 H 1.0136 0.2230 0.1296 0.076 Uiso 1 1 calc R U . . .
C19 C 0.5975(13) 0.1960(5) 0.3042(6) 0.065(3) Uani 1 1 d . . . . .
H19 H 0.5577 0.1941 0.2463 0.078 Uiso 1 1 calc R U . . .
C20 C 0.7338(13) 0.1840(5) 0.3223(6) 0.068(3) Uani 1 1 d . . . . .
H20 H 0.8030 0.1743 0.2793 0.081 Uiso 1 1 calc R U . . .
C21 C 0.7511(9) 0.1890(5) 0.4195(6) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.8320 0.1832 0.4531 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6231(10) 0.2040(5) 0.4506(5) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.6003 0.2091 0.5123 0.065 Uiso 1 1 calc R U . . .
C23 C 0.5309(10) 0.2109(6) 0.3812(7) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.4374 0.2238 0.3870 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C1 2.129(6) . ?
Cr1 C20 2.218(7) . ?
Cr1 C23 2.227(8) . ?
Cr1 C19 2.229(8) . ?
Cr1 C22 2.251(7) . ?
Cr1 C21 2.267(7) . ?
Cr1 Br1 2.3732(17) . ?
Cr1 Br2 2.4062(16) . ?
N1 C1 1.362(9) . ?
N1 C2 1.390(9) . ?
N1 C4 1.477(10) . ?
N2 C1 1.370(8) . ?
N2 C3 1.384(8) . ?
N2 C12 1.448(10) . ?
C2 C3 1.322(11) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.484(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.506(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.388(12) . ?
C6 C11 1.394(11) . ?
C7 C8 1.347(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.351(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(11) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.591(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.378(12) . ?
C13 C14 1.394(11) . ?
C14 C15 1.378(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.421(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.363(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.328(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C23 1.340(15) . ?
C19 C20 1.389(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.459(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(12) . ?
C22 H22 0.9500 . ?
C23 H23 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
C1 Cr1 C20 103.9(3) . . ?
C1 Cr1 C23 106.8(3) . . ?
C20 Cr1 C23 60.2(4) . . ?
C1 Cr1 C19 87.7(3) . . ?
C20 Cr1 C19 36.4(4) . . ?
C23 Cr1 C19 35.0(4) . . ?
C1 Cr1 C22 142.6(3) . . ?
C20 Cr1 C22 59.6(3) . . ?
C23 Cr1 C22 36.0(3) . . ?
C19 Cr1 C22 58.8(3) . . ?
C1 Cr1 C21 141.9(3) . . ?
C20 Cr1 C21 38.0(3) . . ?
C23 Cr1 C21 61.0(3) . . ?
C19 Cr1 C21 61.5(3) . . ?
C22 Cr1 C21 35.3(3) . . ?
C1 Cr1 Br1 97.43(17) . . ?
C20 Cr1 Br1 101.1(3) . . ?
C23 Cr1 Br1 152.1(2) . . ?
C19 Cr1 Br1 136.2(3) . . ?
C22 Cr1 Br1 117.9(3) . . ?
C21 Cr1 Br1 91.5(2) . . ?
C1 Cr1 Br2 99.56(18) . . ?
C20 Cr1 Br2 150.1(2) . . ?
C23 Cr1 Br2 95.6(3) . . ?
C19 Cr1 Br2 128.4(3) . . ?
C22 Cr1 Br2 90.5(2) . . ?
C21 Cr1 Br2 116.8(3) . . ?
Br1 Cr1 Br2 93.77(6) . . ?
C1 N1 C2 111.1(6) . . ?
C1 N1 C4 127.8(5) . . ?
C2 N1 C4 121.0(6) . . ?
C1 N2 C3 111.4(6) . . ?
C1 N2 C12 126.6(5) . . ?
C3 N2 C12 121.3(6) . . ?
N1 C1 N2 103.1(5) . . ?
N1 C1 Cr1 129.1(4) . . ?
N2 C1 Cr1 127.7(5) . . ?
C3 C2 N1 107.3(6) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 107.0(6) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N1 C4 C5 115.8(7) . . ?
N1 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
N1 C4 H4B 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C4 C5 C6 108.8(8) . . ?
C4 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C7 C6 C11 119.0(8) . . ?
C7 C6 C5 118.3(8) . . ?
C11 C6 C5 122.7(8) . . ?
C8 C7 C6 120.6(10) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.5(9) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.9(9) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.4(9) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 119.4(8) . . ?
C10 C11 H11 120.3 . . ?
C6 C11 H11 120.3 . . ?
N2 C12 C13 112.8(7) . . ?
N2 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 117.7(7) . . ?
C18 C13 C12 119.7(7) . . ?
C14 C13 C12 122.5(7) . . ?
C15 C14 C13 121.2(8) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.5(9) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 118.4(9) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 C16 122.2(9) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C13 121.8(10) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C23 C19 C20 109.5(8) . . ?
C23 C19 Cr1 72.4(5) . . ?
C20 C19 Cr1 71.4(5) . . ?
C23 C19 H19 125.2 . . ?
C20 C19 H19 125.2 . . ?
Cr1 C19 H19 122.6 . . ?
C19 C20 C21 107.5(8) . . ?
C19 C20 Cr1 72.2(5) . . ?
C21 C20 Cr1 72.8(4) . . ?
C19 C20 H20 126.3 . . ?
C21 C20 H20 126.3 . . ?
Cr1 C20 H20 120.5 . . ?
C22 C21 C20 103.6(8) . . ?
C22 C21 Cr1 71.7(4) . . ?
C20 C21 Cr1 69.2(4) . . ?
C22 C21 H21 128.2 . . ?
C20 C21 H21 128.2 . . ?
Cr1 C21 H21 122.7 . . ?
C21 C22 C23 111.8(8) . . ?
C21 C22 Cr1 73.0(4) . . ?
C23 C22 Cr1 71.1(4) . . ?
C21 C22 H22 124.1 . . ?
C23 C22 H22 124.1 . . ?
Cr1 C22 H22 123.4 . . ?
C19 C23 C22 107.6(9) . . ?
C19 C23 Cr1 72.6(5) . . ?
C22 C23 Cr1 72.9(5) . . ?
C19 C23 H23 126.2 . . ?
C22 C23 H23 126.2 . . ?
Cr1 C23 H23 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -1.8(7) . . . . ?
C4 N1 C1 N2 -178.1(6) . . . . ?
C2 N1 C1 Cr1 175.4(4) . . . . ?
C4 N1 C1 Cr1 -0.9(10) . . . . ?
C3 N2 C1 N1 1.1(7) . . . . ?
C12 N2 C1 N1 -169.0(7) . . . . ?
C3 N2 C1 Cr1 -176.1(4) . . . . ?
C12 N2 C1 Cr1 13.7(9) . . . . ?
C1 N1 C2 C3 1.8(7) . . . . ?
C4 N1 C2 C3 178.4(6) . . . . ?
N1 C2 C3 N2 -1.0(7) . . . . ?
C1 N2 C3 C2 -0.1(7) . . . . ?
C12 N2 C3 C2 170.7(6) . . . . ?
C1 N1 C4 C5 -127.3(7) . . . . ?
C2 N1 C4 C5 56.7(10) . . . . ?
N1 C4 C5 C6 71.1(10) . . . . ?
C4 C5 C6 C7 92.3(11) . . . . ?
C4 C5 C6 C11 -85.8(11) . . . . ?
C11 C6 C7 C8 -5.9(17) . . . . ?
C5 C6 C7 C8 175.9(10) . . . . ?
C6 C7 C8 C9 3.9(16) . . . . ?
C7 C8 C9 C10 -0.3(15) . . . . ?
C8 C9 C10 C11 -1.2(14) . . . . ?
C9 C10 C11 C6 -0.9(14) . . . . ?
C7 C6 C11 C10 4.4(15) . . . . ?
C5 C6 C11 C10 -177.5(9) . . . . ?
C1 N2 C12 C13 81.3(8) . . . . ?
C3 N2 C12 C13 -88.0(8) . . . . ?
N2 C12 C13 C18 -163.3(7) . . . . ?
N2 C12 C13 C14 12.4(10) . . . . ?
C18 C13 C14 C15 3.1(12) . . . . ?
C12 C13 C14 C15 -172.7(7) . . . . ?
C13 C14 C15 C16 0.2(12) . . . . ?
C14 C15 C16 C17 -3.6(12) . . . . ?
C15 C16 C17 C18 3.7(13) . . . . ?
C16 C17 C18 C13 -0.4(13) . . . . ?
C14 C13 C18 C17 -3.1(12) . . . . ?
C12 C13 C18 C17 172.8(7) . . . . ?
C23 C19 C20 C21 2.0(9) . . . . ?
Cr1 C19 C20 C21 64.8(5) . . . . ?
C23 C19 C20 Cr1 -62.8(6) . . . . ?
C19 C20 C21 C22 -0.2(9) . . . . ?
Cr1 C20 C21 C22 64.1(5) . . . . ?
C19 C20 C21 Cr1 -64.4(5) . . . . ?
C20 C21 C22 C23 -1.6(9) . . . . ?
Cr1 C21 C22 C23 60.8(6) . . . . ?
C20 C21 C22 Cr1 -62.4(5) . . . . ?
C20 C19 C23 C22 -2.9(9) . . . . ?
Cr1 C19 C23 C22 -65.0(6) . . . . ?
C20 C19 C23 Cr1 62.1(6) . . . . ?
C21 C22 C23 C19 2.8(9) . . . . ?
Cr1 C22 C23 C19 64.8(6) . . . . ?
C21 C22 C23 Cr1 -61.9(6) . . . . ?

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_mo_FM151_0m_n
_database_code_depnum_ccdc_archive 'CCDC 1831748'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H21 Br0.636 Cl1.364 Cr N2'
_chemical_formula_weight         464.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.578(3)
_cell_length_b                   20.917(5)
_cell_length_c                   16.763(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.965(5)
_cell_angle_gamma                90
_cell_volume                     4057.2(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      17.38

_exptl_crystal_description       blade
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    2.010
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.579124
_exptl_absorpt_correction_T_max  0.862013
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0896 after correction.
The Ratio of minimum to maximum transmission is 0.3633.
The λ/2 correction factor is Not present.
;
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89957
_diffrn_reflns_av_unetI/netI     0.1637
_diffrn_reflns_av_R_equivalents  0.3036
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7419
_reflns_number_gt                3535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

#Start of Validation Reply Form
_vrf_RINTA01_mo_FM151_0m_n       
;
RESPONSE:
 The blade-like crystals used were small and poorly-diffracting 
 crystal. Several attempts at recrystallization using different
 solvents failed to give better quality crystals. Despite the
 high Rint value, data of acceptable quality was obtained and  
 structure solved unambiguously. Weaker diffraction data beyond
 25.35 degrees did not contribute to higher quality diffraction
 data. 
;
_vrf_PLAT020_mo_FM151_0m_n       
;
RESPONSE:
 The blade-like crystals used were small and poorly-diffracting 
 crystal. Several attempts at recrystallization using different
 solvents failed to give better quality crystals. Despite the
 high Rint value, data of acceptable quality was obtained and  
 structure solved unambiguously. Weaker diffraction data beyond
 25.35 degrees did not contribute to higher quality diffraction
 data. 
;
#End Validation Reply Form

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+7.8291P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7419
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1948
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.57993(10) 0.56942(5) 0.82509(6) 0.0288(3) Uani 1 1 d . . . . .
Cl1 Cl 0.48472(11) 0.66398(6) 0.77553(7) 0.0403(6) Uani 0.627(5) 1 d . . P . .
Br1 Br 0.48472(11) 0.66398(6) 0.77553(7) 0.0403(6) Uani 0.373(5) 1 d . . P . .
Cl2 Cl 0.40986(12) 0.53064(7) 0.88122(8) 0.0417(7) Uani 0.763(5) 1 d . . P . .
Br2 Br 0.40986(12) 0.53064(7) 0.88122(8) 0.0417(7) Uani 0.237(5) 1 d . . P . .
N1 N 0.5365(5) 0.4590(3) 0.6977(3) 0.0280(14) Uani 1 1 d . . . . .
N2 N 0.6106(5) 0.5417(2) 0.6451(3) 0.0258(14) Uani 1 1 d . . . . .
C1 C 0.5741(6) 0.5192(3) 0.7165(4) 0.0260(17) Uani 1 1 d . . . . .
C2 C 0.5482(6) 0.4451(3) 0.6177(4) 0.0327(19) Uani 1 1 d . . . . .
H2 H 0.5264 0.4067 0.5911 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5963(6) 0.4965(4) 0.5855(4) 0.0348(19) Uani 1 1 d . . . . .
H3 H 0.6169 0.5012 0.5315 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4904(6) 0.4114(3) 0.7539(4) 0.0329(19) Uani 1 1 d . . . . .
H4A H 0.4467 0.3784 0.7232 0.039 Uiso 1 1 calc R U . . .
H4B H 0.4358 0.4330 0.7892 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5838(6) 0.3790(3) 0.8050(4) 0.0322(18) Uani 1 1 d . . . . .
C6 C 0.5766(7) 0.3778(3) 0.8882(4) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.5149 0.3993 0.9127 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6581(8) 0.3458(4) 0.9351(5) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.6520 0.3454 0.9914 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7482(8) 0.3144(4) 0.9005(5) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.8040 0.2921 0.9326 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7564(8) 0.3158(4) 0.8187(5) 0.056(2) Uani 1 1 d . . . . .
H9 H 0.8184 0.2944 0.7943 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6742(7) 0.3483(4) 0.7714(4) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.6812 0.3492 0.7151 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6701(6) 0.6018(3) 0.6329(4) 0.0315(18) Uani 1 1 d . . . . .
H11A H 0.7524 0.5927 0.6234 0.038 Uiso 1 1 calc R U . . .
H11B H 0.6669 0.6275 0.6824 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6208(7) 0.6411(3) 0.5638(4) 0.0292(18) Uani 1 1 d . . . . .
C13 C 0.6926(7) 0.6600(3) 0.5041(4) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.7711 0.6468 0.5051 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6487(11) 0.6985(4) 0.4425(5) 0.071(3) Uani 1 1 d . . . . .
H14 H 0.6974 0.7112 0.4009 0.085 Uiso 1 1 calc R U . . .
C15 C 0.5351(12) 0.7184(4) 0.4414(6) 0.074(4) Uani 1 1 d . . . . .
H15 H 0.5062 0.7450 0.3994 0.089 Uiso 1 1 calc R U . . .
C16 C 0.4634(9) 0.6995(4) 0.5011(5) 0.063(3) Uani 1 1 d . . . . .
H16 H 0.3850 0.7128 0.5004 0.076 Uiso 1 1 calc R U . . .
C17 C 0.5073(7) 0.6612(4) 0.5618(4) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.4583 0.6483 0.6031 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7736(6) 0.5755(5) 0.8282(4) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.8167 0.5774 0.7810 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7411(7) 0.5202(4) 0.8682(5) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.7578 0.4775 0.8533 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6797(7) 0.5394(5) 0.9339(4) 0.050(2) Uani 1 1 d . . . . .
H20 H 0.6470 0.5118 0.9720 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6742(7) 0.6047(5) 0.9343(5) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.6370 0.6302 0.9727 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7316(7) 0.6271(4) 0.8698(5) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.7410 0.6708 0.8559 0.059 Uiso 1 1 calc R U . . .
Cr31 Cr 0.06826(10) 0.53331(6) 0.68011(7) 0.0383(4) Uani 1 1 d . . . . .
Cl31 Cl -0.10785(12) 0.47502(6) 0.65728(8) 0.0464(6) Uani 0.680(6) 1 d . . P .
.
Br31 Br -0.10785(12) 0.47502(6) 0.65728(8) 0.0464(6) Uani 0.320(6) 1 d . . P .
.
Cl32 Cl -0.01814(12) 0.63689(7) 0.66817(8) 0.0500(6) Uani 0.657(6) 1 d . . P .
.
Br32 Br -0.01814(12) 0.63689(7) 0.66817(8) 0.0500(6) Uani 0.343(6) 1 d . . P .
.
N31 N 0.1272(5) 0.5754(3) 0.8568(3) 0.0333(15) Uani 1 1 d . . . . .
N32 N 0.0609(5) 0.4796(3) 0.8563(3) 0.0337(15) Uani 1 1 d . . . . .
C31 C 0.0817(6) 0.5297(3) 0.8066(4) 0.0325(18) Uani 1 1 d . . . . .
C32 C 0.1377(6) 0.5530(4) 0.9339(4) 0.038(2) Uani 1 1 d . . . . .
H32 H 0.1685 0.5759 0.9787 0.046 Uiso 1 1 calc R U . . .
C33 C 0.0966(7) 0.4930(4) 0.9342(5) 0.042(2) Uani 1 1 d . . . . .
H33 H 0.0927 0.4653 0.9790 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1701(7) 0.6375(3) 0.8332(4) 0.039(2) Uani 1 1 d . . . . .
H34A H 0.1490 0.6447 0.7762 0.047 Uiso 1 1 calc R U . . .
H34B H 0.2555 0.6374 0.8388 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1234(7) 0.6924(3) 0.8819(4) 0.0300(18) Uani 1 1 d . . . . .
C36 C 0.1852(7) 0.7480(3) 0.8856(4) 0.042(2) Uani 1 1 d . . . . .
H36 H 0.2572 0.7507 0.8602 0.051 Uiso 1 1 calc R U . . .
C37 C 0.1438(8) 0.8009(4) 0.9264(5) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.1854 0.8401 0.9267 0.060 Uiso 1 1 calc R U . . .
C38 C 0.0417(9) 0.7960(4) 0.9664(5) 0.056(3) Uani 1 1 d . . . . .
H38 H 0.0141 0.8317 0.9951 0.067 Uiso 1 1 calc R U . . .
C39 C -0.0198(7) 0.7405(4) 0.9650(5) 0.050(2) Uani 1 1 d . . . . .
H39 H -0.0891 0.7372 0.9935 0.060 Uiso 1 1 calc R U . . .
C40 C 0.0196(7) 0.6883(3) 0.9215(4) 0.042(2) Uani 1 1 d . . . . .
H40 H -0.0243 0.6500 0.9190 0.050 Uiso 1 1 calc R U . . .
C41 C 0.0134(6) 0.4170(3) 0.8348(4) 0.042(2) Uani 1 1 d . . . . .
H41A H -0.0380 0.4220 0.7868 0.050 Uiso 1 1 calc R U . . .
H41B H -0.0348 0.4021 0.8788 0.050 Uiso 1 1 calc R U . . .
C42 C 0.1016(7) 0.3661(3) 0.8183(4) 0.0345(19) Uani 1 1 d . . . . .
C43 C 0.0806(7) 0.3242(4) 0.7563(5) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.0122 0.3286 0.7238 0.062 Uiso 1 1 calc R U . . .
C44 C 0.1569(9) 0.2763(4) 0.7411(5) 0.070(3) Uani 1 1 d . . . . .
H44 H 0.1400 0.2471 0.6989 0.084 Uiso 1 1 calc R U . . .
C45 C 0.2587(8) 0.2697(4) 0.7861(5) 0.052(2) Uani 1 1 d . . . . .
H45 H 0.3119 0.2367 0.7748 0.062 Uiso 1 1 calc R U . . .
C46 C 0.2811(8) 0.3116(4) 0.8470(5) 0.051(2) Uani 1 1 d . . . . .
H46 H 0.3502 0.3076 0.8789 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2032(7) 0.3598(4) 0.8625(4) 0.047(2) Uani 1 1 d . . . . .
H47 H 0.2202 0.3892 0.9045 0.057 Uiso 1 1 calc R U . . .
C48 C 0.2251(8) 0.4728(5) 0.6716(6) 0.0793(15) Uani 1 1 d . . . . .
H48 H 0.2412 0.4402 0.7098 0.095 Uiso 1 1 calc R U . . .
C49 C 0.2625(8) 0.5355(5) 0.6758(6) 0.0793(15) Uani 1 1 d . . . . .
H49 H 0.3098 0.5537 0.7173 0.095 Uiso 1 1 calc R U . . .
C50 C 0.2184(8) 0.5675(5) 0.6081(6) 0.0793(15) Uani 1 1 d . . . . .
H50 H 0.2292 0.6113 0.5954 0.095 Uiso 1 1 calc R U . . .
C51 C 0.1564(8) 0.5232(5) 0.5635(6) 0.0793(15) Uani 1 1 d . . . . .
H51 H 0.1176 0.5318 0.5139 0.095 Uiso 1 1 calc R U . . .
C52 C 0.1586(8) 0.4665(5) 0.5999(6) 0.0793(15) Uani 1 1 d . . . . .
H52 H 0.1219 0.4286 0.5809 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C1 2.100(7) . ?
Cr1 C20 2.215(7) . ?
Cr1 C21 2.226(7) . ?
Cr1 C19 2.229(7) . ?
Cr1 C22 2.239(7) . ?
Cr1 C18 2.244(8) . ?
Cr1 Cl2 2.3553(18) . ?
Cr1 Cl1 2.3988(17) . ?
N1 C1 1.366(8) . ?
N1 C2 1.382(8) . ?
N1 C4 1.483(8) . ?
N2 C1 1.367(8) . ?
N2 C3 1.381(8) . ?
N2 C11 1.451(8) . ?
C2 C3 1.333(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.515(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.365(10) . ?
C5 C6 1.400(9) . ?
C6 C7 1.380(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.517(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.378(10) . ?
C12 C13 1.379(9) . ?
C13 C14 1.393(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C22 1.382(10) . ?
C18 C19 1.395(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Cr31 C31 2.123(7) . ?
Cr31 C48 2.222(9) . ?
Cr31 C52 2.225(9) . ?
Cr31 C51 2.246(9) . ?
Cr31 C49 2.253(9) . ?
Cr31 C50 2.266(9) . ?
Cr31 Cl32 2.3919(19) . ?
Cr31 Cl31 2.3952(19) . ?
N31 C31 1.367(8) . ?
N31 C32 1.376(8) . ?
N31 C34 1.451(8) . ?
N32 C31 1.364(8) . ?
N32 C33 1.386(9) . ?
N32 C41 1.460(8) . ?
C32 C33 1.342(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.519(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.366(9) . ?
C35 C40 1.396(10) . ?
C36 C37 1.395(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.361(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(10) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.508(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.374(10) . ?
C42 C43 1.374(9) . ?
C43 C44 1.366(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.362(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(10) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.381(12) . ?
C48 C52 1.412(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.333(12) . ?
C51 H51 0.9500 . ?
C52 H52 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
C1 Cr1 C20 124.9(3) . . ?
C1 Cr1 C21 151.5(3) . . ?
C20 Cr1 C21 35.9(3) . . ?
C1 Cr1 C19 92.9(3) . . ?
C20 Cr1 C19 36.5(3) . . ?
C21 Cr1 C19 60.4(3) . . ?
C1 Cr1 C22 124.1(3) . . ?
C20 Cr1 C22 59.8(3) . . ?
C21 Cr1 C22 35.8(3) . . ?
C19 Cr1 C22 60.1(3) . . ?
C1 Cr1 C18 92.9(3) . . ?
C20 Cr1 C18 60.3(3) . . ?
C21 Cr1 C18 60.0(3) . . ?
C19 Cr1 C18 36.3(3) . . ?
C22 Cr1 C18 35.9(3) . . ?
C1 Cr1 Cl2 99.87(19) . . ?
C20 Cr1 Cl2 89.6(2) . . ?
C21 Cr1 Cl2 100.3(3) . . ?
C19 Cr1 Cl2 114.4(2) . . ?
C22 Cr1 Cl2 135.2(3) . . ?
C18 Cr1 Cl2 149.1(2) . . ?
C1 Cr1 Cl1 96.41(18) . . ?
C20 Cr1 Cl1 137.6(3) . . ?
C21 Cr1 Cl1 102.6(2) . . ?
C19 Cr1 Cl1 149.6(2) . . ?
C22 Cr1 Cl1 91.0(2) . . ?
C18 Cr1 Cl1 114.1(2) . . ?
Cl2 Cr1 Cl1 92.39(6) . . ?
C1 N1 C2 112.1(5) . . ?
C1 N1 C4 126.2(5) . . ?
C2 N1 C4 121.7(6) . . ?
C1 N2 C3 111.4(6) . . ?
C1 N2 C11 125.7(5) . . ?
C3 N2 C11 122.5(6) . . ?
N1 C1 N2 102.7(5) . . ?
N1 C1 Cr1 131.4(5) . . ?
N2 C1 Cr1 125.8(5) . . ?
C3 C2 N1 106.2(6) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C2 C3 N2 107.5(6) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
N1 C4 C5 113.2(6) . . ?
N1 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C10 C5 C6 118.3(7) . . ?
C10 C5 C4 121.3(7) . . ?
C6 C5 C4 120.4(7) . . ?
C7 C6 C5 120.9(8) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.2(8) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.4(8) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C5 C10 C9 120.9(7) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
N2 C11 C12 114.2(5) . . ?
N2 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C17 C12 C13 119.5(7) . . ?
C17 C12 C11 121.2(6) . . ?
C13 C12 C11 119.2(7) . . ?
C12 C13 C14 119.3(9) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.6(9) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.1(9) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.1(9) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C12 C17 C16 121.5(8) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C22 C18 C19 107.5(7) . . ?
C22 C18 Cr1 71.8(4) . . ?
C19 C18 Cr1 71.3(4) . . ?
C22 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
Cr1 C18 H18 122.4 . . ?
C20 C19 C18 107.1(7) . . ?
C20 C19 Cr1 71.2(4) . . ?
C18 C19 Cr1 72.4(4) . . ?
C20 C19 H19 126.5 . . ?
C18 C19 H19 126.5 . . ?
Cr1 C19 H19 121.7 . . ?
C21 C20 C19 108.6(7) . . ?
C21 C20 Cr1 72.5(4) . . ?
C19 C20 Cr1 72.3(4) . . ?
C21 C20 H20 125.7 . . ?
C19 C20 H20 125.7 . . ?
Cr1 C20 H20 121.2 . . ?
C20 C21 C22 108.2(7) . . ?
C20 C21 Cr1 71.6(4) . . ?
C22 C21 Cr1 72.6(4) . . ?
C20 C21 H21 125.9 . . ?
C22 C21 H21 125.9 . . ?
Cr1 C21 H21 121.5 . . ?
C21 C22 C18 108.6(7) . . ?
C21 C22 Cr1 71.6(5) . . ?
C18 C22 Cr1 72.3(4) . . ?
C21 C22 H22 125.7 . . ?
C18 C22 H22 125.7 . . ?
Cr1 C22 H22 122.1 . . ?
C31 Cr31 C48 90.6(3) . . ?
C31 Cr31 C52 124.2(3) . . ?
C48 Cr31 C52 37.0(3) . . ?
C31 Cr31 C51 147.8(3) . . ?
C48 Cr31 C51 59.6(4) . . ?
C52 Cr31 C51 34.7(3) . . ?
C31 Cr31 C49 89.6(3) . . ?
C48 Cr31 C49 36.0(3) . . ?
C52 Cr31 C49 60.2(4) . . ?
C51 Cr31 C49 59.3(4) . . ?
C31 Cr31 C50 120.8(3) . . ?
C48 Cr31 C50 60.1(4) . . ?
C52 Cr31 C50 59.4(4) . . ?
C51 Cr31 C50 35.5(3) . . ?
C49 Cr31 C50 36.0(3) . . ?
C31 Cr31 Cl32 97.61(19) . . ?
C48 Cr31 Cl32 148.3(3) . . ?
C52 Cr31 Cl32 136.2(3) . . ?
C51 Cr31 Cl32 102.3(3) . . ?
C49 Cr31 Cl32 113.2(3) . . ?
C50 Cr31 Cl32 89.7(3) . . ?
C31 Cr31 Cl31 100.0(2) . . ?
C48 Cr31 Cl31 113.2(3) . . ?
C52 Cr31 Cl31 89.9(3) . . ?
C51 Cr31 Cl31 102.9(3) . . ?
C49 Cr31 Cl31 148.3(3) . . ?
C50 Cr31 Cl31 137.7(3) . . ?
Cl32 Cr31 Cl31 95.53(6) . . ?
C31 N31 C32 111.1(6) . . ?
C31 N31 C34 126.0(6) . . ?
C32 N31 C34 122.7(6) . . ?
C31 N32 C33 111.5(6) . . ?
C31 N32 C41 127.7(6) . . ?
C33 N32 C41 120.8(6) . . ?
N32 C31 N31 103.6(6) . . ?
N32 C31 Cr31 128.9(5) . . ?
N31 C31 Cr31 127.1(5) . . ?
C33 C32 N31 107.6(7) . . ?
C33 C32 H32 126.2 . . ?
N31 C32 H32 126.2 . . ?
C32 C33 N32 106.2(7) . . ?
C32 C33 H33 126.9 . . ?
N32 C33 H33 126.9 . . ?
N31 C34 C35 113.5(6) . . ?
N31 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
N31 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C40 119.2(7) . . ?
C36 C35 C34 118.2(7) . . ?
C40 C35 C34 122.5(7) . . ?
C35 C36 C37 120.6(8) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.5(8) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 120.7(8) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.6(8) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 120.2(7) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
N32 C41 C42 115.2(6) . . ?
N32 C41 H41A 108.5 . . ?
C42 C41 H41A 108.5 . . ?
N32 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C47 C42 C43 118.2(7) . . ?
C47 C42 C41 122.7(7) . . ?
C43 C42 C41 119.1(7) . . ?
C44 C43 C42 120.6(8) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 121.0(8) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 118.7(8) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C47 120.0(8) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 C46 121.3(7) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C49 C48 C52 107.0(11) . . ?
C49 C48 Cr31 73.2(6) . . ?
C52 C48 Cr31 71.6(5) . . ?
C49 C48 H48 126.5 . . ?
C52 C48 H48 126.5 . . ?
Cr31 C48 H48 120.5 . . ?
C48 C49 C50 108.0(11) . . ?
C48 C49 Cr31 70.8(6) . . ?
C50 C49 Cr31 72.5(6) . . ?
C48 C49 H49 126.0 . . ?
C50 C49 H49 126.0 . . ?
Cr31 C49 H49 122.4 . . ?
C51 C50 C49 106.7(11) . . ?
C51 C50 Cr31 71.4(6) . . ?
C49 C50 Cr31 71.5(6) . . ?
C51 C50 H50 126.7 . . ?
C49 C50 H50 126.7 . . ?
Cr31 C50 H50 122.2 . . ?
C52 C51 C50 110.5(12) . . ?
C52 C51 Cr31 71.8(6) . . ?
C50 C51 Cr31 73.0(6) . . ?
C52 C51 H51 124.8 . . ?
C50 C51 H51 124.8 . . ?
Cr31 C51 H51 122.0 . . ?
C51 C52 C48 107.9(12) . . ?
C51 C52 Cr31 73.5(6) . . ?
C48 C52 Cr31 71.3(5) . . ?
C51 C52 H52 126.1 . . ?
C48 C52 H52 126.1 . . ?
Cr31 C52 H52 120.9 . . ?

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
C2 N1 C1 N2 -0.6(7) . . . . ?
C4 N1 C1 N2 178.0(6) . . . . ?
C2 N1 C1 Cr1 179.8(5) . . . . ?
C4 N1 C1 Cr1 -1.6(10) . . . . ?
C3 N2 C1 N1 -0.4(7) . . . . ?
C11 N2 C1 N1 -173.3(6) . . . . ?
C3 N2 C1 Cr1 179.2(5) . . . . ?
C11 N2 C1 Cr1 6.3(9) . . . . ?
C1 N1 C2 C3 1.4(8) . . . . ?
C4 N1 C2 C3 -177.3(6) . . . . ?
N1 C2 C3 N2 -1.6(8) . . . . ?
C1 N2 C3 C2 1.3(8) . . . . ?
C11 N2 C3 C2 174.4(6) . . . . ?
C1 N1 C4 C5 -77.1(8) . . . . ?
C2 N1 C4 C5 101.5(7) . . . . ?
N1 C4 C5 C10 -55.1(9) . . . . ?
N1 C4 C5 C6 127.4(7) . . . . ?
C10 C5 C6 C7 -0.7(11) . . . . ?
C4 C5 C6 C7 176.8(6) . . . . ?
C5 C6 C7 C8 0.0(11) . . . . ?
C6 C7 C8 C9 0.5(11) . . . . ?
C7 C8 C9 C10 -0.3(12) . . . . ?
C6 C5 C10 C9 1.0(11) . . . . ?
C4 C5 C10 C9 -176.6(7) . . . . ?
C8 C9 C10 C5 -0.5(12) . . . . ?
C1 N2 C11 C12 -132.1(6) . . . . ?
C3 N2 C11 C12 55.7(8) . . . . ?
N2 C11 C12 C17 59.0(9) . . . . ?
N2 C11 C12 C13 -124.4(7) . . . . ?
C17 C12 C13 C14 -0.5(10) . . . . ?
C11 C12 C13 C14 -177.1(7) . . . . ?
C12 C13 C14 C15 0.7(12) . . . . ?
C13 C14 C15 C16 -0.7(13) . . . . ?
C14 C15 C16 C17 0.5(13) . . . . ?
C13 C12 C17 C16 0.3(11) . . . . ?
C11 C12 C17 C16 176.8(7) . . . . ?
C15 C16 C17 C12 -0.2(12) . . . . ?
C22 C18 C19 C20 -0.1(8) . . . . ?
Cr1 C18 C19 C20 -63.2(5) . . . . ?
C22 C18 C19 Cr1 63.1(5) . . . . ?
C18 C19 C20 C21 0.1(9) . . . . ?
Cr1 C19 C20 C21 -63.9(6) . . . . ?
C18 C19 C20 Cr1 64.0(5) . . . . ?
C19 C20 C21 C22 -0.1(9) . . . . ?
Cr1 C20 C21 C22 -63.9(6) . . . . ?
C19 C20 C21 Cr1 63.8(5) . . . . ?
C20 C21 C22 C18 0.0(9) . . . . ?
Cr1 C21 C22 C18 -63.2(5) . . . . ?
C20 C21 C22 Cr1 63.2(6) . . . . ?
C19 C18 C22 C21 0.0(9) . . . . ?
Cr1 C18 C22 C21 62.8(6) . . . . ?
C19 C18 C22 Cr1 -62.7(5) . . . . ?
C33 N32 C31 N31 -2.3(8) . . . . ?
C41 N32 C31 N31 -179.2(6) . . . . ?
C33 N32 C31 Cr31 170.6(5) . . . . ?
C41 N32 C31 Cr31 -6.3(10) . . . . ?
C32 N31 C31 N32 2.2(7) . . . . ?
C34 N31 C31 N32 176.6(6) . . . . ?
C32 N31 C31 Cr31 -170.9(5) . . . . ?
C34 N31 C31 Cr31 3.5(10) . . . . ?
C31 N31 C32 C33 -1.4(8) . . . . ?
C34 N31 C32 C33 -175.9(6) . . . . ?
N31 C32 C33 N32 -0.1(8) . . . . ?
C31 N32 C33 C32 1.5(8) . . . . ?
C41 N32 C33 C32 178.7(6) . . . . ?
C31 N31 C34 C35 131.2(7) . . . . ?
C32 N31 C34 C35 -55.1(9) . . . . ?
N31 C34 C35 C36 157.3(6) . . . . ?
N31 C34 C35 C40 -23.7(10) . . . . ?
C40 C35 C36 C37 -2.0(11) . . . . ?
C34 C35 C36 C37 177.1(6) . . . . ?
C35 C36 C37 C38 2.9(11) . . . . ?
C36 C37 C38 C39 -1.3(12) . . . . ?
C37 C38 C39 C40 -1.2(12) . . . . ?
C36 C35 C40 C39 -0.5(11) . . . . ?
C34 C35 C40 C39 -179.5(7) . . . . ?
C38 C39 C40 C35 2.1(11) . . . . ?
C31 N32 C41 C42 92.8(8) . . . . ?
C33 N32 C41 C42 -83.9(8) . . . . ?
N32 C41 C42 C47 39.6(10) . . . . ?
N32 C41 C42 C43 -140.0(7) . . . . ?
C47 C42 C43 C44 2.2(12) . . . . ?
C41 C42 C43 C44 -178.1(8) . . . . ?
C42 C43 C44 C45 -1.7(14) . . . . ?
C43 C44 C45 C46 0.8(14) . . . . ?
C44 C45 C46 C47 -0.5(13) . . . . ?
C43 C42 C47 C46 -1.9(12) . . . . ?
C41 C42 C47 C46 178.4(7) . . . . ?
C45 C46 C47 C42 1.1(12) . . . . ?
C52 C48 C49 C50 0.7(10) . . . . ?
Cr31 C48 C49 C50 -63.4(6) . . . . ?
C52 C48 C49 Cr31 64.1(6) . . . . ?
C48 C49 C50 C51 -0.9(10) . . . . ?
Cr31 C49 C50 C51 -63.2(6) . . . . ?
C48 C49 C50 Cr31 62.3(6) . . . . ?
C49 C50 C51 C52 0.7(10) . . . . ?
Cr31 C50 C51 C52 -62.5(7) . . . . ?
C49 C50 C51 Cr31 63.2(6) . . . . ?
C50 C51 C52 C48 -0.3(10) . . . . ?
Cr31 C51 C52 C48 -63.5(6) . . . . ?
C50 C51 C52 Cr31 63.2(7) . . . . ?
C49 C48 C52 C51 -0.3(10) . . . . ?
Cr31 C48 C52 C51 64.9(6) . . . . ?
C49 C48 C52 Cr31 -65.2(6) . . . . ?

_refine_diff_density_max         1.106
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.104

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_mo_FM154_0m
_database_code_depnum_ccdc_archive 'CCDC 1831747'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H25 Br0.65 Cl1.35 Cr N2'
_chemical_formula_weight         493.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9270(10)
_cell_length_b                   14.6703(14)
_cell_length_c                   15.1733(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2209.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9558
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1011
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    1.865
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5624
_exptl_absorpt_correction_T_max  0.6841
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1492 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8221.
The λ/2 correction factor is Not present.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87855
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4546
_reflns_number_gt                4356
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     1.001
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+0.7775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1817 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.004(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4546
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.66853(4) 0.33331(2) 0.62748(2) 0.01876(11) Uani 1 1 d . . . . .
Br1 Br 0.54672(4) 0.42483(3) 0.52405(3) 0.02937(16) Uani 0.367(3) 1 d . . P . .
Cl1 Cl 0.54672(4) 0.42483(3) 0.52405(3) 0.02937(16) Uani 0.633(3) 1 d . . P . .
Br2 Br 0.87723(5) 0.39996(3) 0.59056(3) 0.02943(17) Uani 0.281(3) 1 d . . P . .
Cl2 Cl 0.87723(5) 0.39996(3) 0.59056(3) 0.02943(17) Uani 0.719(3) 1 d . . P . .
N1 N 0.5163(2) 0.44751(13) 0.77452(13) 0.0227(5) Uani 1 1 d . . . . .
N2 N 0.7210(2) 0.42332(15) 0.81208(13) 0.0254(5) Uani 1 1 d . . . . .
C1 C 0.6315(3) 0.40700(15) 0.74612(15) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.5358(3) 0.48890(17) 0.85571(16) 0.0298(6) Uani 1 1 d . . . . .
H2 H 0.4703 0.5215 0.8887 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6633(3) 0.47434(18) 0.87868(17) 0.0327(6) Uani 1 1 d . . . . .
H3 H 0.7064 0.4950 0.9309 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3901(3) 0.45820(18) 0.72601(17) 0.0295(6) Uani 1 1 d . . . . .
H4A H 0.3966 0.4238 0.6701 0.035 Uiso 1 1 calc R U . . .
H4B H 0.3783 0.5234 0.7110 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2657(3) 0.4256(2) 0.7762(2) 0.0341(6) Uani 1 1 d . . . . .
H5A H 0.2686 0.4504 0.8369 0.041 Uiso 1 1 calc R U . . .
H5B H 0.1841 0.4502 0.7471 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2550(3) 0.32308(19) 0.78072(17) 0.0273(6) Uani 1 1 d . . . . .
C7 C 0.1843(3) 0.2759(2) 0.71596(19) 0.0376(7) Uani 1 1 d . . . . .
H7 H 0.1408 0.3090 0.6703 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1762(3) 0.1818(2) 0.7169(2) 0.0431(8) Uani 1 1 d . . . . .
H8 H 0.1287 0.1506 0.6717 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2375(3) 0.1332(2) 0.7840(2) 0.0373(7) Uani 1 1 d . . . . .
H9 H 0.2320 0.0686 0.7852 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3064(3) 0.17888(19) 0.84895(19) 0.0314(6) Uani 1 1 d . . . . .
H10 H 0.3478 0.1457 0.8954 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3158(3) 0.27331(19) 0.84715(17) 0.0285(6) Uani 1 1 d . . . . .
H11 H 0.3645 0.3041 0.8921 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8647(3) 0.3985(2) 0.81267(18) 0.0335(6) Uani 1 1 d . . . . .
H12A H 0.9192 0.4540 0.8023 0.040 Uiso 1 1 calc R U . . .
H12B H 0.8825 0.3556 0.7637 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9086(3) 0.3550(2) 0.89852(18) 0.0343(7) Uani 1 1 d . . . . .
H13A H 0.8783 0.3940 0.9480 0.041 Uiso 1 1 calc R U . . .
H13B H 1.0083 0.3530 0.9001 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8550(3) 0.25933(18) 0.91265(17) 0.0268(6) Uani 1 1 d . . . . .
C15 C 0.7197(3) 0.2408(2) 0.92877(17) 0.0299(6) Uani 1 1 d . . . . .
H15 H 0.6565 0.2893 0.9308 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6768(3) 0.1519(2) 0.94193(17) 0.0383(7) Uani 1 1 d . . . . .
H16 H 0.5840 0.1396 0.9517 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7684(4) 0.0815(2) 0.9409(2) 0.0454(8) Uani 1 1 d . . . . .
H17 H 0.7395 0.0208 0.9515 0.054 Uiso 1 1 calc R U . . .
C18 C 0.9020(4) 0.0995(2) 0.9244(2) 0.0451(8) Uani 1 1 d . . . . .
H18 H 0.9654 0.0510 0.9232 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9441(3) 0.1877(2) 0.90965(19) 0.0361(7) Uani 1 1 d . . . . .
H19 H 1.0363 0.1991 0.8972 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5935(4) 0.21093(19) 0.6985(2) 0.0495(10) Uani 1 1 d . . . . .
H20 H 0.5523 0.2154 0.7548 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5279(3) 0.21550(19) 0.6203(3) 0.0506(9) Uani 1 1 d . . . . .
H21 H 0.4339 0.2248 0.6125 0.061 Uiso 1 1 calc R U . . .
C22 C 0.6218(5) 0.2043(2) 0.5535(2) 0.0506(10) Uani 1 1 d . . . . .
H22 H 0.6032 0.2040 0.4921 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7469(4) 0.19360(18) 0.5916(3) 0.0515(10) Uani 1 1 d . . . . .
H23 H 0.8296 0.1844 0.5615 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7291(4) 0.1989(2) 0.6837(2) 0.0459(9) Uani 1 1 d . . . . .
H24 H 0.7977 0.1949 0.7272 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C1 2.132(2) . ?
Cr1 C20 2.222(3) . ?
Cr1 C21 2.224(3) . ?
Cr1 C24 2.231(3) . ?
Cr1 C22 2.248(3) . ?
Cr1 C23 2.259(3) . ?
Cr1 Br2 2.3584(6) . ?
Cr1 Br1 2.3933(6) . ?
N1 C1 1.359(3) . ?
N1 C2 1.387(3) . ?
N1 C4 1.461(3) . ?
N2 C1 1.360(3) . ?
N2 C3 1.382(3) . ?
N2 C12 1.472(4) . ?
C2 C3 1.330(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.528(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.510(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.383(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.515(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.516(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.375(4) . ?
C14 C15 1.392(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.355(5) . ?
C20 C24 1.376(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(5) . ?
C23 H23 0.9500 . ?
C24 H24 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
C1 Cr1 C20 86.71(11) . . ?
C1 Cr1 C21 109.10(12) . . ?
C20 Cr1 C21 35.49(14) . . ?
C1 Cr1 C24 99.90(11) . . ?
C20 Cr1 C24 35.99(13) . . ?
C21 Cr1 C24 60.08(13) . . ?
C1 Cr1 C22 144.35(12) . . ?
C20 Cr1 C22 59.51(12) . . ?
C21 Cr1 C22 36.11(14) . . ?
C24 Cr1 C22 60.15(12) . . ?
C1 Cr1 C23 136.30(13) . . ?
C20 Cr1 C23 59.93(12) . . ?
C21 Cr1 C23 59.95(12) . . ?
C24 Cr1 C23 36.61(13) . . ?
C22 Cr1 C23 35.61(14) . . ?
C1 Cr1 Br2 98.16(7) . . ?
C20 Cr1 Br2 138.11(11) . . ?
C21 Cr1 Br2 149.52(10) . . ?
C24 Cr1 Br2 102.74(10) . . ?
C22 Cr1 Br2 114.30(11) . . ?
C23 Cr1 Br2 90.94(8) . . ?
C1 Cr1 Br1 100.49(7) . . ?
C20 Cr1 Br1 127.00(11) . . ?
C21 Cr1 Br1 94.97(10) . . ?
C24 Cr1 Br1 151.97(9) . . ?
C22 Cr1 Br1 92.35(9) . . ?
C23 Cr1 Br1 121.68(12) . . ?
Br2 Cr1 Br1 93.18(2) . . ?
C1 N1 C2 110.8(2) . . ?
C1 N1 C4 127.5(2) . . ?
C2 N1 C4 121.3(2) . . ?
C1 N2 C3 111.3(2) . . ?
C1 N2 C12 126.5(2) . . ?
C3 N2 C12 122.1(2) . . ?
N1 C1 N2 103.9(2) . . ?
N1 C1 Cr1 129.41(18) . . ?
N2 C1 Cr1 126.72(18) . . ?
C3 C2 N1 107.2(2) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.9(2) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
N1 C4 C5 114.1(2) . . ?
N1 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
N1 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 113.0(2) . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C11 C6 C7 118.2(3) . . ?
C11 C6 C5 121.9(3) . . ?
C7 C6 C5 119.9(3) . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.8(3) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N2 C12 C13 112.9(2) . . ?
N2 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 114.2(2) . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C19 C14 C15 118.5(3) . . ?
C19 C14 C13 118.5(3) . . ?
C15 C14 C13 123.0(2) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 121.2(3) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C24 109.5(3) . . ?
C21 C20 Cr1 72.34(18) . . ?
C24 C20 Cr1 72.37(19) . . ?
C21 C20 H20 125.2 . . ?
C24 C20 H20 125.2 . . ?
Cr1 C20 H20 121.7 . . ?
C20 C21 C22 108.1(3) . . ?
C20 C21 Cr1 72.17(18) . . ?
C22 C21 Cr1 72.89(17) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 H21 126.0 . . ?
Cr1 C21 H21 120.7 . . ?
C23 C22 C21 108.2(3) . . ?
C23 C22 Cr1 72.60(18) . . ?
C21 C22 Cr1 71.00(17) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
Cr1 C22 H22 122.2 . . ?
C22 C23 C24 107.2(3) . . ?
C22 C23 Cr1 71.79(18) . . ?
C24 C23 Cr1 70.65(17) . . ?
C22 C23 H23 126.4 . . ?
C24 C23 H23 126.4 . . ?
Cr1 C23 H23 122.9 . . ?
C20 C24 C23 106.9(3) . . ?
C20 C24 Cr1 71.64(19) . . ?
C23 C24 Cr1 72.75(18) . . ?
C20 C24 H24 126.5 . . ?
C23 C24 H24 126.5 . . ?
Cr1 C24 H24 120.9 . . ?

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
C2 N1 C1 N2 0.9(3) . . . . ?
C4 N1 C1 N2 174.1(2) . . . . ?
C2 N1 C1 Cr1 -179.67(17) . . . . ?
C4 N1 C1 Cr1 -6.4(4) . . . . ?
C3 N2 C1 N1 -1.3(3) . . . . ?
C12 N2 C1 N1 -176.3(2) . . . . ?
C3 N2 C1 Cr1 179.23(17) . . . . ?
C12 N2 C1 Cr1 4.2(4) . . . . ?
C1 N1 C2 C3 -0.1(3) . . . . ?
C4 N1 C2 C3 -173.9(2) . . . . ?
N1 C2 C3 N2 -0.6(3) . . . . ?
C1 N2 C3 C2 1.2(3) . . . . ?
C12 N2 C3 C2 176.5(2) . . . . ?
C1 N1 C4 C5 128.7(3) . . . . ?
C2 N1 C4 C5 -58.7(3) . . . . ?
N1 C4 C5 C6 -74.2(3) . . . . ?
C4 C5 C6 C11 87.7(3) . . . . ?
C4 C5 C6 C7 -91.2(3) . . . . ?
C11 C6 C7 C8 -0.9(4) . . . . ?
C5 C6 C7 C8 178.0(3) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C7 C6 C11 C10 0.0(4) . . . . ?
C5 C6 C11 C10 -178.9(2) . . . . ?
C9 C10 C11 C6 0.7(4) . . . . ?
C1 N2 C12 C13 -134.1(3) . . . . ?
C3 N2 C12 C13 51.4(3) . . . . ?
N2 C12 C13 C14 71.2(3) . . . . ?
C12 C13 C14 C19 110.7(3) . . . . ?
C12 C13 C14 C15 -69.5(3) . . . . ?
C19 C14 C15 C16 0.4(4) . . . . ?
C13 C14 C15 C16 -179.5(2) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C15 C14 C19 C18 -1.7(4) . . . . ?
C13 C14 C19 C18 178.2(3) . . . . ?
C17 C18 C19 C14 1.3(5) . . . . ?
C24 C20 C21 C22 1.3(3) . . . . ?
Cr1 C20 C21 C22 64.5(2) . . . . ?
C24 C20 C21 Cr1 -63.3(2) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
Cr1 C21 C22 C23 63.5(2) . . . . ?
C20 C21 C22 Cr1 -64.1(2) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
Cr1 C22 C23 C24 62.1(2) . . . . ?
C21 C22 C23 Cr1 -62.4(2) . . . . ?
C21 C20 C24 C23 -1.5(4) . . . . ?
Cr1 C20 C24 C23 -64.7(2) . . . . ?
C21 C20 C24 Cr1 63.2(2) . . . . ?
C22 C23 C24 C20 1.1(4) . . . . ?
Cr1 C23 C24 C20 64.0(2) . . . . ?
C22 C23 C24 Cr1 -62.9(2) . . . . ?

_refine_diff_density_max         0.247
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_mo_FM301_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1831749'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H19 Br0.268 Cl1.733 Cr N2'
_chemical_formula_weight         385.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.8759(5)
_cell_length_b                   16.9413(11)
_cell_length_c                   25.1308(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3353.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9670
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.64

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             1581
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    1.581
_shelx_estimated_absorpt_T_min   0.531
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.8239.
The λ/2 correction factor is Not present.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            162044
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         30.808
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5221
_reflns_number_gt                4178
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+10.3383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5221
_refine_ls_number_parameters     202
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.14598(5) 0.20476(2) 0.63065(2) 0.01537(12) Uani 1 1 d . U . . .
C1 C 0.1171(3) 0.30245(15) 0.57946(10) 0.0158(5) Uani 1 1 d . U . . .
Br1 Br 0.44068(8) 0.20579(4) 0.63546(4) 0.0364(3) Uani 0.122(3) 1 d . U P . .
Cl1 Cl 0.44068(8) 0.20579(4) 0.63546(4) 0.0364(3) Uani 0.878(3) 1 d . U P . .
Br2 Br 0.13277(9) 0.10516(3) 0.56586(3) 0.0279(2) Uani 0.145(3) 1 d . U P . .
C2 C 0.0349(4) 0.37751(17) 0.50947(12) 0.0238(6) Uani 1 1 d . U . . .
H2 H -0.0235 0.3940 0.4783 0.029 Uiso 1 1 calc R U . . .
Cl2 Cl 0.13277(9) 0.10516(3) 0.56586(3) 0.0279(2) Uani 0.855(3) 1 d . U P . .
N1 N 0.0089(3) 0.30841(13) 0.53754(9) 0.0179(4) Uani 1 1 d . U . . .
N2 N 0.2076(3) 0.37075(13) 0.57769(9) 0.0164(4) Uani 1 1 d . U . . .
C3 C 0.1590(4) 0.41667(17) 0.53482(11) 0.0236(6) Uani 1 1 d . U . . .
H00C H 0.2047 0.4665 0.5252 0.028 Uiso 1 1 calc R U . . .
C4 C -0.1256(4) 0.25260(18) 0.52410(12) 0.0256(6) Uani 1 1 d . U . . .
H00F H -0.0763 0.2001 0.5186 0.038 Uiso 1 1 calc R U . . .
H00G H -0.1827 0.2699 0.4915 0.038 Uiso 1 1 calc R U . . .
H00H H -0.2081 0.2503 0.5533 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3358(3) 0.39694(16) 0.61591(10) 0.0177(5) Uani 1 1 d . U . . .
H00A H 0.3349 0.3613 0.6471 0.021 Uiso 1 1 calc R U . . .
H00B H 0.3072 0.4507 0.6284 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5124(4) 0.39748(18) 0.59137(11) 0.0220(5) Uani 1 1 d . U . . .
H00D H 0.5434 0.3429 0.5812 0.026 Uiso 1 1 calc R U . . .
H00E H 0.5101 0.4297 0.5585 0.026 Uiso 1 1 calc R U . . .
C7 C 0.6473(4) 0.42984(16) 0.62829(11) 0.0194(5) Uani 1 1 d . U . . .
C8 C 0.7773(4) 0.4753(2) 0.60754(14) 0.0310(7) Uani 1 1 d . U . . .
H00I H 0.7797 0.4859 0.5704 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9046(5) 0.5058(2) 0.63992(17) 0.0388(8) Uani 1 1 d . U . . .
H00M H 0.9937 0.5362 0.6248 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9019(4) 0.4922(2) 0.69320(16) 0.0359(8) Uani 1 1 d . U . . .
H00L H 0.9882 0.5135 0.7153 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7734(4) 0.4472(2) 0.71502(14) 0.0348(8) Uani 1 1 d . U . . .
H00K H 0.7712 0.4378 0.7523 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6466(4) 0.4156(2) 0.68265(12) 0.0276(6) Uani 1 1 d . U . . .
H00J H 0.5594 0.3841 0.6979 0.033 Uiso 1 1 calc R U . . .
C13 C -0.0280(9) 0.2639(3) 0.6862(2) 0.0763(15) Uani 1 1 d . U . . .
H00P H -0.0656 0.3165 0.6803 0.092 Uiso 1 1 calc R U . . .
C14 C 0.1054(8) 0.2445(3) 0.71334(18) 0.0667(13) Uani 1 1 d . U . . .
H00Q H 0.1824 0.2805 0.7294 0.080 Uiso 1 1 calc R U . . .
C15 C 0.1182(6) 0.1646(3) 0.71527(15) 0.0524(10) Uani 1 1 d . U . . .
H00O H 0.2040 0.1360 0.7335 0.063 Uiso 1 1 calc R U . . .
C16 C -0.0107(6) 0.1324(2) 0.68707(15) 0.0481(10) Uani 1 1 d . U . . .
H00N H -0.0320 0.0778 0.6817 0.058 Uiso 1 1 calc R U . . .
C17 C -0.1079(5) 0.1966(4) 0.66701(17) 0.0690(14) Uani 1 1 d . U . . .
H00R H -0.2062 0.1940 0.6452 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C1 2.108(3) . ?
Cr1 C13 2.198(4) . ?
Cr1 C17 2.202(4) . ?
Cr1 C14 2.207(4) . ?
Cr1 C15 2.243(4) . ?
Cr1 C16 2.244(3) . ?
Cr1 Br1 2.3242(8) . ?
Cr1 Br2 2.3471(7) . ?
C1 N1 1.358(3) . ?
C1 N2 1.360(3) . ?
C2 C3 1.342(4) . ?
C2 N1 1.382(3) . ?
C2 H2 0.9500 . ?
N1 C4 1.460(4) . ?
N2 C3 1.383(3) . ?
N2 C5 1.462(3) . ?
C3 H00C 0.9500 . ?
C4 H00F 0.9800 . ?
C4 H00G 0.9800 . ?
C4 H00H 0.9800 . ?
C5 C6 1.522(4) . ?
C5 H00A 0.9900 . ?
C5 H00B 0.9900 . ?
C6 C7 1.513(4) . ?
C6 H00D 0.9900 . ?
C6 H00E 0.9900 . ?
C7 C8 1.383(4) . ?
C7 C12 1.387(4) . ?
C8 C9 1.391(5) . ?
C8 H00I 0.9500 . ?
C9 C10 1.359(6) . ?
C9 H00M 0.9500 . ?
C10 C11 1.380(5) . ?
C10 H00L 0.9500 . ?
C11 C12 1.395(4) . ?
C11 H00K 0.9500 . ?
C12 H00J 0.9500 . ?
C13 C14 1.296(8) . ?
C13 C17 1.388(8) . ?
C13 H00P 0.9500 . ?
C14 C15 1.357(7) . ?
C14 H00Q 0.9500 . ?
C15 C16 1.353(6) . ?
C15 H00O 0.9500 . ?
C16 C17 1.422(7) . ?
C16 H00N 0.9500 . ?
C17 H00R 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
C1 Cr1 C13 87.84(15) . . ?
C1 Cr1 C17 101.79(17) . . ?
C13 Cr1 C17 36.8(2) . . ?
C1 Cr1 C14 108.64(17) . . ?
C13 Cr1 C14 34.2(2) . . ?
C17 Cr1 C14 59.8(2) . . ?
C1 Cr1 C15 143.68(15) . . ?
C13 Cr1 C15 58.4(2) . . ?
C17 Cr1 C15 59.96(17) . . ?
C14 Cr1 C15 35.49(19) . . ?
C1 Cr1 C16 139.02(15) . . ?
C13 Cr1 C16 60.32(18) . . ?
C17 Cr1 C16 37.30(19) . . ?
C14 Cr1 C16 59.47(16) . . ?
C15 Cr1 C16 35.10(16) . . ?
C1 Cr1 Br1 97.68(7) . . ?
C13 Cr1 Br1 125.9(2) . . ?
C17 Cr1 Br1 152.29(12) . . ?
C14 Cr1 Br1 95.35(17) . . ?
C15 Cr1 Br1 92.88(12) . . ?
C16 Cr1 Br1 121.35(14) . . ?
C1 Cr1 Br2 97.83(7) . . ?
C13 Cr1 Br2 137.8(2) . . ?
C17 Cr1 Br2 101.69(17) . . ?
C14 Cr1 Br2 149.96(13) . . ?
C15 Cr1 Br2 115.81(14) . . ?
C16 Cr1 Br2 91.22(10) . . ?
Br1 Cr1 Br2 94.92(3) . . ?
N1 C1 N2 103.9(2) . . ?
N1 C1 Cr1 126.81(19) . . ?
N2 C1 Cr1 129.13(19) . . ?
C3 C2 N1 106.5(2) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C1 N1 C2 111.5(2) . . ?
C1 N1 C4 125.9(2) . . ?
C2 N1 C4 122.6(2) . . ?
C1 N2 C3 111.0(2) . . ?
C1 N2 C5 126.8(2) . . ?
C3 N2 C5 122.2(2) . . ?
C2 C3 N2 107.1(2) . . ?
C2 C3 H00C 126.5 . . ?
N2 C3 H00C 126.5 . . ?
N1 C4 H00F 109.5 . . ?
N1 C4 H00G 109.5 . . ?
H00F C4 H00G 109.5 . . ?
N1 C4 H00H 109.5 . . ?
H00F C4 H00H 109.5 . . ?
H00G C4 H00H 109.5 . . ?
N2 C5 C6 111.5(2) . . ?
N2 C5 H00A 109.3 . . ?
C6 C5 H00A 109.3 . . ?
N2 C5 H00B 109.3 . . ?
C6 C5 H00B 109.3 . . ?
H00A C5 H00B 108.0 . . ?
C7 C6 C5 113.3(2) . . ?
C7 C6 H00D 108.9 . . ?
C5 C6 H00D 108.9 . . ?
C7 C6 H00E 108.9 . . ?
C5 C6 H00E 108.9 . . ?
H00D C6 H00E 107.7 . . ?
C8 C7 C12 118.1(3) . . ?
C8 C7 C6 119.3(3) . . ?
C12 C7 C6 122.5(3) . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H00I 119.3 . . ?
C9 C8 H00I 119.3 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H00M 119.9 . . ?
C8 C9 H00M 119.9 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H00L 120.1 . . ?
C11 C10 H00L 120.1 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H00K 119.8 . . ?
C12 C11 H00K 119.8 . . ?
C7 C12 C11 120.3(3) . . ?
C7 C12 H00J 119.9 . . ?
C11 C12 H00J 119.9 . . ?
C14 C13 C17 110.0(5) . . ?
C14 C13 Cr1 73.3(3) . . ?
C17 C13 Cr1 71.8(3) . . ?
C14 C13 H00P 125.0 . . ?
C17 C13 H00P 125.0 . . ?
Cr1 C13 H00P 121.5 . . ?
C13 C14 C15 109.4(5) . . ?
C13 C14 Cr1 72.5(3) . . ?
C15 C14 Cr1 73.7(3) . . ?
C13 C14 H00Q 125.3 . . ?
C15 C14 H00Q 125.3 . . ?
Cr1 C14 H00Q 120.2 . . ?
C16 C15 C14 109.1(5) . . ?
C16 C15 Cr1 72.5(2) . . ?
C14 C15 Cr1 70.8(2) . . ?
C16 C15 H00O 125.4 . . ?
C14 C15 H00O 125.4 . . ?
Cr1 C15 H00O 122.9 . . ?
C15 C16 C17 106.3(4) . . ?
C15 C16 Cr1 72.4(2) . . ?
C17 C16 Cr1 69.8(2) . . ?
C15 C16 H00N 126.8 . . ?
C17 C16 H00N 126.8 . . ?
Cr1 C16 H00N 122.7 . . ?
C13 C17 C16 105.1(4) . . ?
C13 C17 Cr1 71.4(3) . . ?
C16 C17 Cr1 72.9(2) . . ?
C13 C17 H00R 127.4 . . ?
C16 C17 H00R 127.4 . . ?
Cr1 C17 H00R 120.2 . . ?

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
N2 C1 N1 C2 1.8(3) . . . . ?
Cr1 C1 N1 C2 -174.0(2) . . . . ?
N2 C1 N1 C4 -175.0(3) . . . . ?
Cr1 C1 N1 C4 9.2(4) . . . . ?
C3 C2 N1 C1 -1.4(3) . . . . ?
C3 C2 N1 C4 175.5(3) . . . . ?
N1 C1 N2 C3 -1.5(3) . . . . ?
Cr1 C1 N2 C3 174.2(2) . . . . ?
N1 C1 N2 C5 176.2(2) . . . . ?
Cr1 C1 N2 C5 -8.2(4) . . . . ?
N1 C2 C3 N2 0.4(3) . . . . ?
C1 N2 C3 C2 0.7(3) . . . . ?
C5 N2 C3 C2 -177.1(3) . . . . ?
C1 N2 C5 C6 111.9(3) . . . . ?
C3 N2 C5 C6 -70.7(3) . . . . ?
N2 C5 C6 C7 175.8(2) . . . . ?
C5 C6 C7 C8 -143.0(3) . . . . ?
C5 C6 C7 C12 37.3(4) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C6 C7 C8 C9 -179.5(3) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C8 C7 C12 C11 0.6(5) . . . . ?
C6 C7 C12 C11 -179.6(3) . . . . ?
C10 C11 C12 C7 -0.9(5) . . . . ?
C17 C13 C14 C15 -2.1(5) . . . . ?
Cr1 C13 C14 C15 -65.0(3) . . . . ?
C17 C13 C14 Cr1 62.9(3) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
Cr1 C14 C15 C16 -62.7(3) . . . . ?
C13 C14 C15 Cr1 64.2(3) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
Cr1 C15 C16 C17 -61.9(3) . . . . ?
C14 C15 C16 Cr1 61.7(3) . . . . ?
C14 C13 C17 C16 1.9(5) . . . . ?
Cr1 C13 C17 C16 65.7(3) . . . . ?
C14 C13 C17 Cr1 -63.8(3) . . . . ?
C15 C16 C17 C13 -0.9(4) . . . . ?
Cr1 C16 C17 C13 -64.6(3) . . . . ?
C15 C16 C17 Cr1 63.7(3) . . . . ?

_refine_diff_density_max         1.358
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.100

_shelxl_version_number           2013-3

