# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2279734'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H56 Cl4 Cr2 N4 O2'
_chemical_formula_sum            'C30 H56 Cl4 Cr2 N4 O2'
_chemical_formula_weight         750.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.7853(2)
_cell_length_b                   9.8595(2)
_cell_length_c                   10.5749(2)
_cell_angle_alpha                104.3170(10)
_cell_angle_beta                 108.8080(10)
_cell_angle_gamma                100.6240(10)
_cell_volume                     896.15(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14050
_cell_measurement_theta_min      4.6960
_cell_measurement_theta_max      77.2520

_exptl_crystal_description       block
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    7.989
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18361
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.679
_diffrn_reflns_theta_max         74.473
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3651
_reflns_number_gt                3520
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0609P)²+0.1668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3651
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_1 Cr 0.89708(2) 0.55549(2) 0.35479(2) 0.01349(10) Uani 1 1 d . . . . .
Cl2_1 Cl 0.84014(4) 0.42387(4) 0.50492(4) 0.01812(11) Uani 1 1 d . . . . .
Cl1_1 Cl 0.96516(4) 0.70422(4) 0.22937(4) 0.01923(11) Uani 1 1 d . . . . .
O1_2 O 0.88317(13) 0.34405(12) 0.18791(11) 0.0201(2) Uani 1 1 d . . . . .
C2_2 C 0.9122(2) 0.11374(19) 0.09338(19) 0.0278(4) Uani 1 1 d . . . . .
H2A_2 H 0.872694 0.009049 0.079973 0.033 Uiso 1 1 calc R U . . .
H2AB_2 H 1.018956 0.134827 0.104007 0.033 Uiso 1 1 calc R U . . .
C3_2 C 0.8177(2) 0.15555(19) -0.02807(18) 0.0273(4) Uani 1 1 d . . . . .
H3A_2 H 0.849531 0.132896 -0.108857 0.033 Uiso 1 1 calc R U . . .
H3AB_2 H 0.709177 0.104498 -0.060713 0.033 Uiso 1 1 calc R U . . .
C4_2 C 0.84991(18) 0.31889(17) 0.03813(16) 0.0193(3) Uani 1 1 d . . . . .
H4A_2 H 0.937107 0.372838 0.024629 0.023 Uiso 1 1 calc R U . . .
H4AB_2 H 0.761243 0.351221 -0.004782 0.023 Uiso 1 1 calc R U . . .
C1_2 C 0.8945(2) 0.21107(18) 0.21901(19) 0.0270(4) Uani 1 1 d . . . . .
H1A_2 H 0.802544 0.164163 0.230198 0.032 Uiso 1 1 calc R U . . .
H1AB_2 H 0.982870 0.231466 0.307131 0.032 Uiso 1 1 calc R U . . .
C1_3 C 0.67695(16) 0.58489(16) 0.30606(15) 0.0148(3) Uani 1 1 d . . . . .
N1_3 N 0.54075(13) 0.48265(13) 0.23647(13) 0.0149(3) Uani 1 1 d . . . . .
C2_3 C 0.42376(17) 0.54262(16) 0.24540(16) 0.0172(3) Uani 1 1 d . . . . .
N2_3 N 0.64526(14) 0.71027(13) 0.35764(13) 0.0156(3) Uani 1 1 d . . . . .
C3_3 C 0.49036(17) 0.68657(16) 0.32190(16) 0.0172(3) Uani 1 1 d . . . . .
C4_3 C 0.26100(17) 0.45933(18) 0.18534(17) 0.0212(3) Uani 1 1 d . . . . .
H4A_3 H 0.201360 0.526998 0.199968 0.032 Uiso 1 1 calc R U . . .
H4B_3 H 0.245826 0.387491 0.232785 0.032 Uiso 1 1 calc R U . . .
H4C_3 H 0.228808 0.408728 0.083786 0.032 Uiso 1 1 calc R U . . .
C5_3 C 0.41527(18) 0.80041(18) 0.36124(18) 0.0222(3) Uani 1 1 d . . . . .
H5A_3 H 0.437671 0.877842 0.321743 0.033 Uiso 1 1 calc R U . . .
H5B_3 H 0.452974 0.842231 0.464518 0.033 Uiso 1 1 calc R U . . .
H5C_3 H 0.306017 0.755633 0.323182 0.033 Uiso 1 1 calc R U . . .
C1_4 C 0.52805(17) 0.32947(16) 0.16366(16) 0.0182(3) Uani 1 1 d . . . . .
H1_4 H 0.633305 0.324116 0.181074 0.022 Uiso 1 1 calc R U . . .
C2_4 C 0.4616(2) 0.22480(18) 0.22785(19) 0.0265(4) Uani 1 1 d . . . . .
H2A_4 H 0.482146 0.131028 0.197811 0.040 Uiso 1 1 calc R U . . .
H2B_4 H 0.352438 0.209448 0.195627 0.040 Uiso 1 1 calc R U . . .
H2C_4 H 0.507606 0.266739 0.331290 0.040 Uiso 1 1 calc R U . . .
C3_4 C 0.44621(19) 0.28458(18) 0.00399(17) 0.0241(3) Uani 1 1 d . . . . .
H3A_4 H 0.450447 0.186536 -0.040604 0.036 Uiso 1 1 calc R U . . .
H3B_4 H 0.494731 0.354227 -0.031527 0.036 Uiso 1 1 calc R U . . .
H3C_4 H 0.340739 0.284050 -0.018728 0.036 Uiso 1 1 calc R U . . .
C1_5 C 0.76775(17) 0.84733(16) 0.44669(16) 0.0171(3) Uani 1 1 d . . . . .
H1_5 H 0.864289 0.823578 0.453077 0.021 Uiso 1 1 calc R U . . .
C2_5 C 0.77471(19) 0.89660(18) 0.59740(17) 0.0234(3) Uani 1 1 d . . . . .
H2A_5 H 0.866656 0.977089 0.657065 0.035 Uiso 1 1 calc R U . . .
H2B_5 H 0.775555 0.814667 0.634233 0.035 Uiso 1 1 calc R U . . .
H2C_5 H 0.686398 0.929782 0.597962 0.035 Uiso 1 1 calc R U . . .
C3_5 C 0.7623(2) 0.96690(18) 0.37962(18) 0.0252(3) Uani 1 1 d . . . . .
H3A_5 H 0.847700 1.053540 0.440566 0.038 Uiso 1 1 calc R U . . .
H3B_5 H 0.667771 0.992142 0.368258 0.038 Uiso 1 1 calc R U . . .
H3C_5 H 0.767997 0.932160 0.286764 0.038 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_1 C1_3 2.1397(15) . ?
Cr1_1 O1_2 2.3237(11) . ?
Cr1_1 Cl1_1 2.3505(4) . ?
Cr1_1 Cl2_1 2.4161(4) . ?
Cr1_1 Cl2_1 2.4601(4) 2_766 ?
O1_2 C1_2 1.4433(19) . ?
O1_2 C4_2 1.4559(18) . ?
C2_2 C1_2 1.515(2) . ?
C2_2 C3_2 1.520(2) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.515(2) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C1_3 N2_3 1.3560(19) . ?
C1_3 N1_3 1.3562(19) . ?
N1_3 C2_3 1.4003(19) . ?
N1_3 C1_4 1.4776(19) . ?
C2_3 C3_3 1.358(2) . ?
C2_3 C4_3 1.491(2) . ?
N2_3 C3_3 1.3969(19) . ?
N2_3 C1_5 1.4816(19) . ?
C3_3 C5_3 1.498(2) . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C1_4 C3_4 1.522(2) . ?
C1_4 C2_4 1.527(2) . ?
C1_4 H1_4 1.0000 . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C1_5 C3_5 1.519(2) . ?
C1_5 C2_5 1.522(2) . ?
C1_5 H1_5 1.0000 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 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
C1_3 Cr1_1 O1_2 108.89(5) . . ?
C1_3 Cr1_1 Cl1_1 93.51(4) . . ?
O1_2 Cr1_1 Cl1_1 92.49(3) . . ?
C1_3 Cr1_1 Cl2_1 87.21(4) . . ?
O1_2 Cr1_1 Cl2_1 92.68(3) . . ?
Cl1_1 Cr1_1 Cl2_1 174.239(16) . . ?
C1_3 Cr1_1 Cl2_1 159.30(4) . 2_766 ?
O1_2 Cr1_1 Cl2_1 90.17(3) . 2_766 ?
Cl1_1 Cr1_1 Cl2_1 93.637(14) . 2_766 ?
Cl2_1 Cr1_1 Cl2_1 83.809(14) . 2_766 ?
Cr1_1 Cl2_1 Cr1_1 96.191(14) . 2_766 ?
C1_2 O1_2 C4_2 109.67(11) . . ?
C1_2 O1_2 Cr1_1 122.92(9) . . ?
C4_2 O1_2 Cr1_1 127.21(9) . . ?
C1_2 C2_2 C3_2 102.03(14) . . ?
C1_2 C2_2 H2A_2 111.4 . . ?
C3_2 C2_2 H2A_2 111.4 . . ?
C1_2 C2_2 H2AB_2 111.4 . . ?
C3_2 C2_2 H2AB_2 111.4 . . ?
H2A_2 C2_2 H2AB_2 109.2 . . ?
C4_2 C3_2 C2_2 102.61(13) . . ?
C4_2 C3_2 H3A_2 111.2 . . ?
C2_2 C3_2 H3A_2 111.2 . . ?
C4_2 C3_2 H3AB_2 111.2 . . ?
C2_2 C3_2 H3AB_2 111.2 . . ?
H3A_2 C3_2 H3AB_2 109.2 . . ?
O1_2 C4_2 C3_2 105.56(12) . . ?
O1_2 C4_2 H4A_2 110.6 . . ?
C3_2 C4_2 H4A_2 110.6 . . ?
O1_2 C4_2 H4AB_2 110.6 . . ?
C3_2 C4_2 H4AB_2 110.6 . . ?
H4A_2 C4_2 H4AB_2 108.8 . . ?
O1_2 C1_2 C2_2 105.34(13) . . ?
O1_2 C1_2 H1A_2 110.7 . . ?
C2_2 C1_2 H1A_2 110.7 . . ?
O1_2 C1_2 H1AB_2 110.7 . . ?
C2_2 C1_2 H1AB_2 110.7 . . ?
H1A_2 C1_2 H1AB_2 108.8 . . ?
N2_3 C1_3 N1_3 104.69(12) . . ?
N2_3 C1_3 Cr1_1 125.83(10) . . ?
N1_3 C1_3 Cr1_1 128.86(10) . . ?
C1_3 N1_3 C2_3 111.40(12) . . ?
C1_3 N1_3 C1_4 121.04(12) . . ?
C2_3 N1_3 C1_4 127.56(12) . . ?
C3_3 C2_3 N1_3 106.04(13) . . ?
C3_3 C2_3 C4_3 128.70(14) . . ?
N1_3 C2_3 C4_3 125.23(14) . . ?
C1_3 N2_3 C3_3 111.13(12) . . ?
C1_3 N2_3 C1_5 120.84(12) . . ?
C3_3 N2_3 C1_5 127.93(13) . . ?
C2_3 C3_3 N2_3 106.74(13) . . ?
C2_3 C3_3 C5_3 127.62(14) . . ?
N2_3 C3_3 C5_3 125.64(14) . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C3_3 C5_3 H5A_3 109.5 . . ?
C3_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C3_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
N1_3 C1_4 C3_4 112.31(12) . . ?
N1_3 C1_4 C2_4 111.72(13) . . ?
C3_4 C1_4 C2_4 113.03(13) . . ?
N1_3 C1_4 H1_4 106.4 . . ?
C3_4 C1_4 H1_4 106.4 . . ?
C2_4 C1_4 H1_4 106.4 . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
N2_3 C1_5 C3_5 112.65(13) . . ?
N2_3 C1_5 C2_5 111.67(12) . . ?
C3_5 C1_5 C2_5 113.12(13) . . ?
N2_3 C1_5 H1_5 106.3 . . ?
C3_5 C1_5 H1_5 106.3 . . ?
C2_5 C1_5 H1_5 106.3 . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C1_5 C3_5 H3A_5 109.5 . . ?
C1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?

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
C1_2 C2_2 C3_2 C4_2 37.86(17) . . . . ?
C1_2 O1_2 C4_2 C3_2 8.29(16) . . . . ?
Cr1_1 O1_2 C4_2 C3_2 -166.70(10) . . . . ?
C2_2 C3_2 C4_2 O1_2 -28.97(16) . . . . ?
C4_2 O1_2 C1_2 C2_2 16.06(18) . . . . ?
Cr1_1 O1_2 C1_2 C2_2 -168.69(11) . . . . ?
C3_2 C2_2 C1_2 O1_2 -33.56(18) . . . . ?
N2_3 C1_3 N1_3 C2_3 -0.71(16) . . . . ?
Cr1_1 C1_3 N1_3 C2_3 170.57(10) . . . . ?
N2_3 C1_3 N1_3 C1_4 179.51(12) . . . . ?
Cr1_1 C1_3 N1_3 C1_4 -9.2(2) . . . . ?
C1_3 N1_3 C2_3 C3_3 0.54(16) . . . . ?
C1_4 N1_3 C2_3 C3_3 -179.69(14) . . . . ?
C1_3 N1_3 C2_3 C4_3 -177.58(14) . . . . ?
C1_4 N1_3 C2_3 C4_3 2.2(2) . . . . ?
N1_3 C1_3 N2_3 C3_3 0.61(16) . . . . ?
Cr1_1 C1_3 N2_3 C3_3 -171.02(10) . . . . ?
N1_3 C1_3 N2_3 C1_5 177.25(12) . . . . ?
Cr1_1 C1_3 N2_3 C1_5 5.62(19) . . . . ?
N1_3 C2_3 C3_3 N2_3 -0.14(16) . . . . ?
C4_3 C2_3 C3_3 N2_3 177.90(15) . . . . ?
N1_3 C2_3 C3_3 C5_3 179.55(14) . . . . ?
C4_3 C2_3 C3_3 C5_3 -2.4(3) . . . . ?
C1_3 N2_3 C3_3 C2_3 -0.30(17) . . . . ?
C1_5 N2_3 C3_3 C2_3 -176.63(14) . . . . ?
C1_3 N2_3 C3_3 C5_3 -179.99(14) . . . . ?
C1_5 N2_3 C3_3 C5_3 3.7(2) . . . . ?
C1_3 N1_3 C1_4 C3_4 -114.47(15) . . . . ?
C2_3 N1_3 C1_4 C3_4 65.78(19) . . . . ?
C1_3 N1_3 C1_4 C2_4 117.31(15) . . . . ?
C2_3 N1_3 C1_4 C2_4 -62.43(19) . . . . ?
C1_3 N2_3 C1_5 C3_5 117.59(15) . . . . ?
C3_3 N2_3 C1_5 C3_5 -66.39(19) . . . . ?
C1_3 N2_3 C1_5 C2_5 -113.82(15) . . . . ?
C3_3 N2_3 C1_5 C2_5 62.20(19) . . . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_compound_12
_database_code_depnum_ccdc_archive 'CCDC 2279736'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H22 Cr N2'
_chemical_formula_sum            'C15 H22 Cr N2'
_chemical_formula_weight         282.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.67350(10)
_cell_length_b                   10.56340(10)
_cell_length_c                   21.8451(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.5660(10)
_cell_angle_gamma                90
_cell_volume                     2865.13(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15804
_cell_measurement_theta_min      3.5690
_cell_measurement_theta_max      77.5220

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    6.425
_shelx_estimated_absorpt_T_min   0.346
_shelx_estimated_absorpt_T_max   0.662
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            28895
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.560
_diffrn_reflns_theta_max         77.759
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5981
_reflns_number_gt                5395
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0472P)²+1.7295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5981
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
C1_1 C 0.22312(14) 0.43075(16) 0.20106(8) 0.0182(3) Uani 1 1 d . . . . .
N1_1 N 0.14914(12) 0.35275(14) 0.16638(7) 0.0195(3) Uani 1 1 d . . . . .
C2_1 C 0.19153(15) 0.23322(17) 0.15853(8) 0.0215(4) Uani 1 1 d . . . . .
N2_1 N 0.31285(12) 0.35747(14) 0.21464(7) 0.0193(3) Uani 1 1 d . . . . .
C3_1 C 0.29491(15) 0.23590(17) 0.18940(8) 0.0215(4) Uani 1 1 d . . . . .
C4_1 C 0.04019(15) 0.39138(19) 0.13773(9) 0.0261(4) Uani 1 1 d . . . . .
H4A_1 H 0.032704 0.393549 0.092213 0.039 Uiso 1 1 calc R U . . .
H4B_1 H 0.025943 0.475796 0.152828 0.039 Uiso 1 1 calc R U . . .
H4C_1 H -0.011442 0.330813 0.148859 0.039 Uiso 1 1 calc R U . . .
C5_1 C 0.12652(17) 0.13062(18) 0.12235(9) 0.0276(4) Uani 1 1 d . . . . .
H5A_1 H 0.100232 0.158885 0.079265 0.041 Uiso 1 1 calc R U . . .
H5B_1 H 0.065128 0.110348 0.141649 0.041 Uiso 1 1 calc R U . . .
H5C_1 H 0.171416 0.055087 0.122338 0.041 Uiso 1 1 calc R U . . .
C6_1 C 0.37794(17) 0.13480(18) 0.20242(10) 0.0282(4) Uani 1 1 d . . . . .
H6A_1 H 0.352176 0.059447 0.177734 0.042 Uiso 1 1 calc R U . . .
H6B_1 H 0.391705 0.113495 0.246976 0.042 Uiso 1 1 calc R U . . .
H6C_1 H 0.444688 0.164793 0.191134 0.042 Uiso 1 1 calc R U . . .
C7_1 C 0.41818(14) 0.40384(19) 0.24490(9) 0.0259(4) Uani 1 1 d . . . . .
H7A_1 H 0.462701 0.416447 0.213541 0.039 Uiso 1 1 calc R U . . .
H7B_1 H 0.452814 0.341915 0.275923 0.039 Uiso 1 1 calc R U . . .
H7C_1 H 0.410185 0.484470 0.265689 0.039 Uiso 1 1 calc R U . . .
Cr1_2 Cr 0.20494(2) 0.61809(3) 0.22692(2) 0.01770(9) Uani 1 1 d . . . . .
C1_3 C 0.26595(15) 0.58147(19) 0.32362(8) 0.0248(4) Uani 1 1 d . . . . .
H1A_3 H 0.270857 0.491779 0.337039 0.030 Uiso 1 1 calc R U . . .
H1AB_3 H 0.326539 0.634787 0.344933 0.030 Uiso 1 1 calc R U . . .
C2_3 C 0.16102(16) 0.63793(19) 0.31119(9) 0.0258(4) Uani 1 1 d . . . . .
H2_3 H 0.149663 0.724047 0.327746 0.031 Uiso 1 1 calc R U . . .
C3_3 C 0.07447(15) 0.5737(2) 0.27085(9) 0.0284(4) Uani 1 1 d . . . . .
H3A_3 H 0.006780 0.621653 0.257039 0.034 Uiso 1 1 calc R U . . .
H3AB_3 H 0.063603 0.483277 0.279853 0.034 Uiso 1 1 calc R U . . .
C1_4 C 0.3087(2) 0.7120(2) 0.16927(12) 0.0430(6) Uani 1 1 d . . . . .
H1_4 H 0.380202 0.680717 0.162881 0.052 Uiso 1 1 calc R U . . .
C2_4 C 0.29188(19) 0.7977(2) 0.21529(11) 0.0384(5) Uani 1 1 d . . . . .
H2_4 H 0.349259 0.837937 0.247538 0.046 Uiso 1 1 calc R U . . .
C3_4 C 0.18155(19) 0.82317(19) 0.20591(10) 0.0343(5) Uani 1 1 d . . . . .
H3_4 H 0.146404 0.885370 0.229969 0.041 Uiso 1 1 calc R U . . .
C4_4 C 0.12979(19) 0.7529(2) 0.15396(10) 0.0366(5) Uani 1 1 d . . . . .
H4_4 H 0.051477 0.757084 0.134350 0.044 Uiso 1 1 calc R U . . .
C5_4 C 0.2083(2) 0.6831(2) 0.13152(10) 0.0420(6) Uani 1 1 d . . . . .
H5_4 H 0.195837 0.629349 0.093058 0.050 Uiso 1 1 calc R U . . .
C1_5 C 0.29814(14) 0.29811(17) 0.48278(8) 0.0208(3) Uani 1 1 d . . . . .
N1_5 N 0.38609(12) 0.34172(15) 0.52360(7) 0.0217(3) Uani 1 1 d . . . . .
C2_5 C 0.37565(15) 0.46899(18) 0.53797(8) 0.0240(4) Uani 1 1 d . . . . .
N2_5 N 0.23246(13) 0.40117(15) 0.47264(7) 0.0223(3) Uani 1 1 d . . . . .
C3_5 C 0.27866(16) 0.50690(18) 0.50566(9) 0.0250(4) Uani 1 1 d . . . . .
C4_5 C 0.48190(15) 0.2661(2) 0.54695(9) 0.0281(4) Uani 1 1 d . . . . .
H4A_5 H 0.475544 0.184184 0.525428 0.042 Uiso 1 1 calc R U . . .
H4B_5 H 0.488885 0.252371 0.591958 0.042 Uiso 1 1 calc R U . . .
H4C_5 H 0.545685 0.310759 0.539173 0.042 Uiso 1 1 calc R U . . .
C5_5 C 0.46229(16) 0.5414(2) 0.58025(9) 0.0295(4) Uani 1 1 d . . . . .
H5A_5 H 0.525549 0.547950 0.560965 0.044 Uiso 1 1 calc R U . . .
H5B_5 H 0.482085 0.497209 0.620364 0.044 Uiso 1 1 calc R U . . .
H5C_5 H 0.436021 0.626420 0.587125 0.044 Uiso 1 1 calc R U . . .
C6_5 C 0.22379(19) 0.63238(19) 0.50032(10) 0.0335(5) Uani 1 1 d . . . . .
H6A_5 H 0.206876 0.658425 0.456384 0.050 Uiso 1 1 calc R U . . .
H6B_5 H 0.271367 0.695223 0.524767 0.050 Uiso 1 1 calc R U . . .
H6C_5 H 0.157041 0.625984 0.516301 0.050 Uiso 1 1 calc R U . . .
C7_5 C 0.12608(16) 0.4025(2) 0.43178(9) 0.0282(4) Uani 1 1 d . . . . .
H7A_5 H 0.125753 0.462994 0.397723 0.042 Uiso 1 1 calc R U . . .
H7B_5 H 0.072060 0.427696 0.455852 0.042 Uiso 1 1 calc R U . . .
H7C_5 H 0.109035 0.317761 0.414337 0.042 Uiso 1 1 calc R U . . .
Cr1_6 Cr 0.27157(2) 0.12207(3) 0.43980(2) 0.02112(9) Uani 1 1 d . . . . .
C1_7 C 0.30836(19) 0.0169(2) 0.52416(10) 0.0363(5) Uani 1 1 d . . . . .
H1A_7 H 0.360222 -0.053738 0.525783 0.044 Uiso 1 1 calc R U . . .
H1AB_7 H 0.316070 0.065038 0.563687 0.044 Uiso 1 1 calc R U . . .
C2_7 C 0.20078(18) -0.0045(2) 0.48977(9) 0.0324(4) Uani 1 1 d . . . . .
H2_7 H 0.177991 -0.089997 0.472366 0.039 Uiso 1 1 calc R U . . .
C3_7 C 0.12935(17) 0.1007(2) 0.47808(10) 0.0302(4) Uani 1 1 d . . . . .
H3A_7 H 0.123342 0.154801 0.514238 0.036 Uiso 1 1 calc R U . . .
H3AB_7 H 0.060465 0.087742 0.448126 0.036 Uiso 1 1 calc R U . . .
C1_8 C 0.3622(2) 0.1776(3) 0.36820(11) 0.0474(7) Uani 1 1 d . . . . .
H1_8 H 0.411607 0.252049 0.370500 0.057 Uiso 1 1 calc R U . . .
C2_8 C 0.2526(2) 0.1756(2) 0.33882(10) 0.0394(5) Uani 1 1 d . . . . .
H2_8 H 0.209910 0.248539 0.317634 0.047 Uiso 1 1 calc R U . . .
C3_8 C 0.21674(17) 0.0517(2) 0.34080(9) 0.0349(5) Uani 1 1 d . . . . .
H3_8 H 0.142690 0.020763 0.322136 0.042 Uiso 1 1 calc R U . . .
C4_8 C 0.3018(2) -0.0234(2) 0.37051(10) 0.0396(5) Uani 1 1 d . . . . .
H4_8 H 0.299816 -0.117334 0.376014 0.047 Uiso 1 1 calc R U . . .
C5_8 C 0.39251(18) 0.0541(3) 0.38769(11) 0.0461(6) Uani 1 1 d . . . . .
H5_8 H 0.467135 0.025045 0.406321 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
C1_1 N2_1 1.358(2) . ?
C1_1 N1_1 1.359(2) . ?
C1_1 Cr1_2 2.0834(17) . ?
N1_1 C2_1 1.396(2) . ?
N1_1 C4_1 1.455(2) . ?
C2_1 C3_1 1.348(3) . ?
C2_1 C5_1 1.489(3) . ?
N2_1 C3_1 1.398(2) . ?
N2_1 C7_1 1.451(2) . ?
C3_1 C6_1 1.486(3) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
Cr1_2 C2_3 2.0379(18) . ?
Cr1_2 C3_3 2.1241(18) . ?
Cr1_2 C1_3 2.1342(18) . ?
Cr1_2 C5_4 2.203(2) . ?
Cr1_2 C4_4 2.206(2) . ?
Cr1_2 C3_4 2.222(2) . ?
Cr1_2 C1_4 2.228(2) . ?
Cr1_2 C2_4 2.234(2) . ?
C1_3 C2_3 1.433(3) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
C2_3 C3_3 1.433(3) . ?
C2_3 H2_3 1.0000 . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C1_4 C2_4 1.401(4) . ?
C1_4 C5_4 1.404(4) . ?
C1_4 H1_4 1.0000 . ?
C2_4 C3_4 1.398(3) . ?
C2_4 H2_4 1.0000 . ?
C3_4 C4_4 1.404(3) . ?
C3_4 H3_4 1.0000 . ?
C4_4 C5_4 1.403(3) . ?
C4_4 H4_4 1.0000 . ?
C5_4 H5_4 1.0000 . ?
C1_5 N1_5 1.361(2) . ?
C1_5 N2_5 1.361(2) . ?
C1_5 Cr1_6 2.0799(18) . ?
N1_5 C2_5 1.393(2) . ?
N1_5 C4_5 1.458(2) . ?
C2_5 C3_5 1.350(3) . ?
C2_5 C5_5 1.496(3) . ?
N2_5 C3_5 1.393(2) . ?
N2_5 C7_5 1.460(3) . ?
C3_5 C6_5 1.490(3) . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
Cr1_6 C2_7 2.0435(19) . ?
Cr1_6 C1_7 2.122(2) . ?
Cr1_6 C3_7 2.1455(19) . ?
Cr1_6 C1_8 2.198(2) . ?
Cr1_6 C5_8 2.205(2) . ?
Cr1_6 C2_8 2.243(2) . ?
Cr1_6 C4_8 2.243(2) . ?
Cr1_6 C3_8 2.261(2) . ?
C1_7 C2_7 1.436(3) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1AB_7 0.9900 . ?
C2_7 C3_7 1.424(3) . ?
C2_7 H2_7 1.0000 . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3AB_7 0.9900 . ?
C1_8 C5_8 1.402(4) . ?
C1_8 C2_8 1.409(4) . ?
C1_8 H1_8 1.0000 . ?
C2_8 C3_8 1.389(3) . ?
C2_8 H2_8 1.0000 . ?
C3_8 C4_8 1.390(3) . ?
C3_8 H3_8 1.0000 . ?
C4_8 C5_8 1.400(4) . ?
C4_8 H4_8 1.0000 . ?
C5_8 H5_8 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_1 C1_1 N1_1 103.29(14) . . ?
N2_1 C1_1 Cr1_2 127.98(13) . . ?
N1_1 C1_1 Cr1_2 128.73(13) . . ?
C1_1 N1_1 C2_1 112.17(15) . . ?
C1_1 N1_1 C4_1 123.96(15) . . ?
C2_1 N1_1 C4_1 123.78(15) . . ?
C3_1 C2_1 N1_1 106.19(16) . . ?
C3_1 C2_1 C5_1 131.26(18) . . ?
N1_1 C2_1 C5_1 122.55(17) . . ?
C1_1 N2_1 C3_1 111.99(15) . . ?
C1_1 N2_1 C7_1 124.10(15) . . ?
C3_1 N2_1 C7_1 123.49(15) . . ?
C2_1 C3_1 N2_1 106.35(16) . . ?
C2_1 C3_1 C6_1 131.33(18) . . ?
N2_1 C3_1 C6_1 122.11(17) . . ?
N1_1 C4_1 H4A_1 109.5 . . ?
N1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
N1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C2_1 C5_1 H5A_1 109.5 . . ?
C2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C3_1 C6_1 H6A_1 109.5 . . ?
C3_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C3_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
N2_1 C7_1 H7A_1 109.5 . . ?
N2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
N2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C2_3 Cr1_2 C1_1 114.06(7) . . ?
C2_3 Cr1_2 C3_3 40.21(8) . . ?
C1_1 Cr1_2 C3_3 92.93(7) . . ?
C2_3 Cr1_2 C1_3 40.09(8) . . ?
C1_1 Cr1_2 C1_3 93.35(7) . . ?
C3_3 Cr1_2 C1_3 70.92(7) . . ?
C2_3 Cr1_2 C5_4 152.02(9) . . ?
C1_1 Cr1_2 C5_4 90.88(7) . . ?
C3_3 Cr1_2 C5_4 131.35(9) . . ?
C1_3 Cr1_2 C5_4 157.09(9) . . ?
C2_3 Cr1_2 C4_4 115.44(9) . . ?
C1_1 Cr1_2 C4_4 118.19(8) . . ?
C3_3 Cr1_2 C4_4 101.92(9) . . ?
C1_3 Cr1_2 C4_4 148.25(8) . . ?
C5_4 Cr1_2 C4_4 37.12(9) . . ?
C2_3 Cr1_2 C3_4 92.12(8) . . ?
C1_1 Cr1_2 C3_4 152.56(7) . . ?
C3_3 Cr1_2 C3_4 103.00(8) . . ?
C1_3 Cr1_2 C3_4 112.83(8) . . ?
C5_4 Cr1_2 C3_4 61.82(8) . . ?
C4_4 Cr1_2 C3_4 36.96(8) . . ?
C2_3 Cr1_2 C1_4 139.82(10) . . ?
C1_1 Cr1_2 C1_4 99.18(8) . . ?
C3_3 Cr1_2 C1_4 162.75(9) . . ?
C1_3 Cr1_2 C1_4 120.16(9) . . ?
C5_4 Cr1_2 C1_4 36.96(10) . . ?
C4_4 Cr1_2 C1_4 61.48(9) . . ?
C3_4 Cr1_2 C1_4 61.23(8) . . ?
C2_3 Cr1_2 C2_4 104.22(9) . . ?
C1_1 Cr1_2 C2_4 133.79(8) . . ?
C3_3 Cr1_2 C2_4 133.26(9) . . ?
C1_3 Cr1_2 C2_4 100.22(8) . . ?
C5_4 Cr1_2 C2_4 61.59(9) . . ?
C4_4 Cr1_2 C2_4 61.37(9) . . ?
C3_4 Cr1_2 C2_4 36.57(9) . . ?
C1_4 Cr1_2 C2_4 36.60(9) . . ?
C2_3 C1_3 Cr1_2 66.34(10) . . ?
C2_3 C1_3 H1A_3 117.1 . . ?
Cr1_2 C1_3 H1A_3 117.1 . . ?
C2_3 C1_3 H1AB_3 117.1 . . ?
Cr1_2 C1_3 H1AB_3 117.1 . . ?
H1A_3 C1_3 H1AB_3 114.1 . . ?
C3_3 C2_3 C1_3 119.11(18) . . ?
C3_3 C2_3 Cr1_2 73.14(11) . . ?
C1_3 C2_3 Cr1_2 73.57(10) . . ?
C3_3 C2_3 H2_3 120.4 . . ?
C1_3 C2_3 H2_3 120.4 . . ?
Cr1_2 C2_3 H2_3 120.4 . . ?
C2_3 C3_3 Cr1_2 66.66(10) . . ?
C2_3 C3_3 H3A_3 117.0 . . ?
Cr1_2 C3_3 H3A_3 117.0 . . ?
C2_3 C3_3 H3AB_3 117.0 . . ?
Cr1_2 C3_3 H3AB_3 117.0 . . ?
H3A_3 C3_3 H3AB_3 114.1 . . ?
C2_4 C1_4 C5_4 108.1(2) . . ?
C2_4 C1_4 Cr1_2 71.95(12) . . ?
C5_4 C1_4 Cr1_2 70.55(12) . . ?
C2_4 C1_4 H1_4 125.9 . . ?
C5_4 C1_4 H1_4 125.9 . . ?
Cr1_2 C1_4 H1_4 125.9 . . ?
C3_4 C2_4 C1_4 108.1(2) . . ?
C3_4 C2_4 Cr1_2 71.24(12) . . ?
C1_4 C2_4 Cr1_2 71.45(12) . . ?
C3_4 C2_4 H2_4 125.9 . . ?
C1_4 C2_4 H2_4 125.9 . . ?
Cr1_2 C2_4 H2_4 125.9 . . ?
C2_4 C3_4 C4_4 108.0(2) . . ?
C2_4 C3_4 Cr1_2 72.19(12) . . ?
C4_4 C3_4 Cr1_2 70.90(12) . . ?
C2_4 C3_4 H3_4 125.9 . . ?
C4_4 C3_4 H3_4 125.9 . . ?
Cr1_2 C3_4 H3_4 125.9 . . ?
C5_4 C4_4 C3_4 108.1(2) . . ?
C5_4 C4_4 Cr1_2 71.31(12) . . ?
C3_4 C4_4 Cr1_2 72.13(12) . . ?
C5_4 C4_4 H4_4 125.9 . . ?
C3_4 C4_4 H4_4 125.9 . . ?
Cr1_2 C4_4 H4_4 125.9 . . ?
C4_4 C5_4 C1_4 107.7(2) . . ?
C4_4 C5_4 Cr1_2 71.57(12) . . ?
C1_4 C5_4 Cr1_2 72.49(12) . . ?
C4_4 C5_4 H5_4 126.0 . . ?
C1_4 C5_4 H5_4 126.0 . . ?
Cr1_2 C5_4 H5_4 126.0 . . ?
N1_5 C1_5 N2_5 103.28(15) . . ?
N1_5 C1_5 Cr1_6 129.48(14) . . ?
N2_5 C1_5 Cr1_6 127.10(13) . . ?
C1_5 N1_5 C2_5 111.85(16) . . ?
C1_5 N1_5 C4_5 124.00(16) . . ?
C2_5 N1_5 C4_5 124.08(16) . . ?
C3_5 C2_5 N1_5 106.63(16) . . ?
C3_5 C2_5 C5_5 130.56(18) . . ?
N1_5 C2_5 C5_5 122.79(18) . . ?
C1_5 N2_5 C3_5 112.16(16) . . ?
C1_5 N2_5 C7_5 124.52(16) . . ?
C3_5 N2_5 C7_5 123.32(17) . . ?
C2_5 C3_5 N2_5 106.08(17) . . ?
C2_5 C3_5 C6_5 131.79(19) . . ?
N2_5 C3_5 C6_5 122.10(18) . . ?
N1_5 C4_5 H4A_5 109.5 . . ?
N1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
N1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_5 C5_5 H5A_5 109.5 . . ?
C2_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C2_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C3_5 C6_5 H6A_5 109.5 . . ?
C3_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C3_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
N2_5 C7_5 H7A_5 109.5 . . ?
N2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
N2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C2_7 Cr1_6 C1_5 113.11(8) . . ?
C2_7 Cr1_6 C1_7 40.29(8) . . ?
C1_5 Cr1_6 C1_7 95.09(8) . . ?
C2_7 Cr1_6 C3_7 39.64(9) . . ?
C1_5 Cr1_6 C3_7 89.47(7) . . ?
C1_7 Cr1_6 C3_7 70.24(9) . . ?
C2_7 Cr1_6 C1_8 154.54(9) . . ?
C1_5 Cr1_6 C1_8 91.26(8) . . ?
C1_7 Cr1_6 C1_8 134.64(11) . . ?
C3_7 Cr1_6 C1_8 154.84(10) . . ?
C2_7 Cr1_6 C5_8 119.20(11) . . ?
C1_5 Cr1_6 C5_8 117.24(9) . . ?
C1_7 Cr1_6 C5_8 102.91(10) . . ?
C3_7 Cr1_6 C5_8 153.17(10) . . ?
C1_8 Cr1_6 C5_8 37.15(11) . . ?
C2_7 Cr1_6 C2_8 135.90(9) . . ?
C1_5 Cr1_6 C2_8 101.20(8) . . ?
C1_7 Cr1_6 C2_8 161.37(9) . . ?
C3_7 Cr1_6 C2_8 118.48(9) . . ?
C1_8 Cr1_6 C2_8 36.98(10) . . ?
C5_8 Cr1_6 C2_8 61.51(9) . . ?
C2_7 Cr1_6 C4_8 93.72(9) . . ?
C1_5 Cr1_6 C4_8 152.01(8) . . ?
C1_7 Cr1_6 C4_8 100.93(9) . . ?
C3_7 Cr1_6 C4_8 117.47(9) . . ?
C1_8 Cr1_6 C4_8 61.22(9) . . ?
C5_8 Cr1_6 C4_8 36.69(10) . . ?
C2_8 Cr1_6 C4_8 60.55(8) . . ?
C2_7 Cr1_6 C3_8 102.25(8) . . ?
C1_5 Cr1_6 C3_8 135.79(8) . . ?
C1_7 Cr1_6 C3_8 129.07(9) . . ?
C3_7 Cr1_6 C3_8 102.55(8) . . ?
C1_8 Cr1_6 C3_8 60.74(8) . . ?
C5_8 Cr1_6 C3_8 60.72(8) . . ?
C2_8 Cr1_6 C3_8 35.93(9) . . ?
C4_8 Cr1_6 C3_8 35.94(9) . . ?
C2_7 C1_7 Cr1_6 66.90(11) . . ?
C2_7 C1_7 H1A_7 117.0 . . ?
Cr1_6 C1_7 H1A_7 117.0 . . ?
C2_7 C1_7 H1AB_7 117.0 . . ?
Cr1_6 C1_7 H1AB_7 117.0 . . ?
H1A_7 C1_7 H1AB_7 114.0 . . ?
C3_7 C2_7 C1_7 118.3(2) . . ?
C3_7 C2_7 Cr1_6 74.05(11) . . ?
C1_7 C2_7 Cr1_6 72.81(11) . . ?
C3_7 C2_7 H2_7 120.8 . . ?
C1_7 C2_7 H2_7 120.8 . . ?
Cr1_6 C2_7 H2_7 120.8 . . ?
C2_7 C3_7 Cr1_6 66.31(11) . . ?
C2_7 C3_7 H3A_7 117.1 . . ?
Cr1_6 C3_7 H3A_7 117.1 . . ?
C2_7 C3_7 H3AB_7 117.1 . . ?
Cr1_6 C3_7 H3AB_7 117.1 . . ?
H3A_7 C3_7 H3AB_7 114.1 . . ?
C5_8 C1_8 C2_8 108.0(2) . . ?
C5_8 C1_8 Cr1_6 71.69(13) . . ?
C2_8 C1_8 Cr1_6 73.24(12) . . ?
C5_8 C1_8 H1_8 125.8 . . ?
C2_8 C1_8 H1_8 125.8 . . ?
Cr1_6 C1_8 H1_8 125.8 . . ?
C3_8 C2_8 C1_8 107.4(2) . . ?
C3_8 C2_8 Cr1_6 72.74(12) . . ?
C1_8 C2_8 Cr1_6 69.78(12) . . ?
C3_8 C2_8 H2_8 126.2 . . ?
C1_8 C2_8 H2_8 126.2 . . ?
Cr1_6 C2_8 H2_8 126.2 . . ?
C2_8 C3_8 C4_8 109.0(2) . . ?
C2_8 C3_8 Cr1_6 71.33(12) . . ?
C4_8 C3_8 Cr1_6 71.35(12) . . ?
C2_8 C3_8 H3_8 125.5 . . ?
C4_8 C3_8 H3_8 125.5 . . ?
Cr1_6 C3_8 H3_8 125.5 . . ?
C3_8 C4_8 C5_8 108.0(2) . . ?
C3_8 C4_8 Cr1_6 72.71(12) . . ?
C5_8 C4_8 Cr1_6 70.15(13) . . ?
C3_8 C4_8 H4_8 125.9 . . ?
C5_8 C4_8 H4_8 125.9 . . ?
Cr1_6 C4_8 H4_8 125.9 . . ?
C4_8 C5_8 C1_8 107.6(2) . . ?
C4_8 C5_8 Cr1_6 73.16(13) . . ?
C1_8 C5_8 Cr1_6 71.16(13) . . ?
C4_8 C5_8 H5_8 126.0 . . ?
C1_8 C5_8 H5_8 126.0 . . ?
Cr1_6 C5_8 H5_8 126.0 . . ?

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_1 C1_1 N1_1 C2_1 0.12(18) . . . . ?
Cr1_2 C1_1 N1_1 C2_1 179.67(12) . . . . ?
N2_1 C1_1 N1_1 C4_1 -176.59(15) . . . . ?
Cr1_2 C1_1 N1_1 C4_1 3.0(2) . . . . ?
C1_1 N1_1 C2_1 C3_1 0.32(19) . . . . ?
C4_1 N1_1 C2_1 C3_1 177.04(16) . . . . ?
C1_1 N1_1 C2_1 C5_1 179.96(16) . . . . ?
C4_1 N1_1 C2_1 C5_1 -3.3(3) . . . . ?
N1_1 C1_1 N2_1 C3_1 -0.51(18) . . . . ?
Cr1_2 C1_1 N2_1 C3_1 179.93(12) . . . . ?
N1_1 C1_1 N2_1 C7_1 172.30(15) . . . . ?
Cr1_2 C1_1 N2_1 C7_1 -7.3(2) . . . . ?
N1_1 C2_1 C3_1 N2_1 -0.60(18) . . . . ?
C5_1 C2_1 C3_1 N2_1 179.80(18) . . . . ?
N1_1 C2_1 C3_1 C6_1 174.12(18) . . . . ?
C5_1 C2_1 C3_1 C6_1 -5.5(3) . . . . ?
C1_1 N2_1 C3_1 C2_1 0.73(19) . . . . ?
C7_1 N2_1 C3_1 C2_1 -172.13(16) . . . . ?
C1_1 N2_1 C3_1 C6_1 -174.60(16) . . . . ?
C7_1 N2_1 C3_1 C6_1 12.5(3) . . . . ?
Cr1_2 C1_3 C2_3 C3_3 59.32(16) . . . . ?
C1_3 C2_3 C3_3 Cr1_2 -59.54(16) . . . . ?
C5_4 C1_4 C2_4 C3_4 -0.6(2) . . . . ?
Cr1_2 C1_4 C2_4 C3_4 -62.19(15) . . . . ?
C5_4 C1_4 C2_4 Cr1_2 61.62(15) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.1(2) . . . . ?
Cr1_2 C2_4 C3_4 C4_4 -62.26(15) . . . . ?
C1_4 C2_4 C3_4 Cr1_2 62.32(15) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.5(2) . . . . ?
Cr1_2 C3_4 C4_4 C5_4 -62.62(15) . . . . ?
C2_4 C3_4 C4_4 Cr1_2 63.10(15) . . . . ?
C3_4 C4_4 C5_4 C1_4 -0.8(2) . . . . ?
Cr1_2 C4_4 C5_4 C1_4 -63.97(15) . . . . ?
C3_4 C4_4 C5_4 Cr1_2 63.15(15) . . . . ?
C2_4 C1_4 C5_4 C4_4 0.9(2) . . . . ?
Cr1_2 C1_4 C5_4 C4_4 63.37(14) . . . . ?
C2_4 C1_4 C5_4 Cr1_2 -62.52(15) . . . . ?
N2_5 C1_5 N1_5 C2_5 -0.56(19) . . . . ?
Cr1_6 C1_5 N1_5 C2_5 175.25(12) . . . . ?
N2_5 C1_5 N1_5 C4_5 -177.63(15) . . . . ?
Cr1_6 C1_5 N1_5 C4_5 -1.8(3) . . . . ?
C1_5 N1_5 C2_5 C3_5 0.2(2) . . . . ?
C4_5 N1_5 C2_5 C3_5 177.27(16) . . . . ?
C1_5 N1_5 C2_5 C5_5 -178.09(16) . . . . ?
C4_5 N1_5 C2_5 C5_5 -1.0(3) . . . . ?
N1_5 C1_5 N2_5 C3_5 0.72(19) . . . . ?
Cr1_6 C1_5 N2_5 C3_5 -175.22(12) . . . . ?
N1_5 C1_5 N2_5 C7_5 -179.64(16) . . . . ?
Cr1_6 C1_5 N2_5 C7_5 4.4(2) . . . . ?
N1_5 C2_5 C3_5 N2_5 0.25(19) . . . . ?
C5_5 C2_5 C3_5 N2_5 178.35(17) . . . . ?
N1_5 C2_5 C3_5 C6_5 -177.91(19) . . . . ?
C5_5 C2_5 C3_5 C6_5 0.2(3) . . . . ?
C1_5 N2_5 C3_5 C2_5 -0.6(2) . . . . ?
C7_5 N2_5 C3_5 C2_5 179.73(16) . . . . ?
C1_5 N2_5 C3_5 C6_5 177.75(16) . . . . ?
C7_5 N2_5 C3_5 C6_5 -1.9(3) . . . . ?
Cr1_6 C1_7 C2_7 C3_7 -60.44(16) . . . . ?
C1_7 C2_7 C3_7 Cr1_6 59.80(16) . . . . ?
C5_8 C1_8 C2_8 C3_8 0.3(2) . . . . ?
Cr1_6 C1_8 C2_8 C3_8 -63.46(14) . . . . ?
C5_8 C1_8 C2_8 Cr1_6 63.72(15) . . . . ?
C1_8 C2_8 C3_8 C4_8 -0.2(2) . . . . ?
Cr1_6 C2_8 C3_8 C4_8 -61.77(15) . . . . ?
C1_8 C2_8 C3_8 Cr1_6 61.53(14) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.1(2) . . . . ?
Cr1_6 C3_8 C4_8 C5_8 -61.63(15) . . . . ?
C2_8 C3_8 C4_8 Cr1_6 61.76(15) . . . . ?
C3_8 C4_8 C5_8 C1_8 0.0(2) . . . . ?
Cr1_6 C4_8 C5_8 C1_8 -63.25(15) . . . . ?
C3_8 C4_8 C5_8 Cr1_6 63.27(15) . . . . ?
C2_8 C1_8 C5_8 C4_8 -0.2(2) . . . . ?
Cr1_6 C1_8 C5_8 C4_8 64.56(16) . . . . ?
C2_8 C1_8 C5_8 Cr1_6 -64.73(14) . . . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_compound_7
_database_code_depnum_ccdc_archive 'CCDC 2279737'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H36 Cl Cr N'
_chemical_formula_sum            'C25 H36 Cl Cr N'
_chemical_formula_weight         438.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

_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, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   10.70621(4)
_cell_length_b                   10.70621(4)
_cell_length_c                   20.09860(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2303.76(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    30655
_cell_measurement_theta_min      4.6720
_cell_measurement_theta_max      79.6110

_exptl_crystal_description       block
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.173
_exptl_absorpt_coefficient_mu    5.206
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            48084
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.129
_diffrn_reflns_theta_max         80.341
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4990
_reflns_number_gt                4900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0602P)²+0.9528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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 2263 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4990
_refine_ls_number_parameters     307
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.100
_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
C1_1 C 1.0372(3) 0.5518(3) 0.44017(15) 0.0199(6) Uani 1 1 d . . . . .
N1_1 N 0.9493(2) 0.6136(2) 0.47075(13) 0.0195(5) Uani 1 1 d . . . . .
C2_1 C 1.1113(3) 0.6438(3) 0.39751(16) 0.0226(6) Uani 1 1 d . . . . .
C3_1 C 1.0410(3) 0.7691(3) 0.40550(16) 0.0254(6) Uani 1 1 d . . . . .
H3A_1 H 1.100852 0.839182 0.409612 0.031 Uiso 1 1 calc R U . . .
H3AB_1 H 0.986421 0.784653 0.366611 0.031 Uiso 1 1 calc R U . . .
C4_1 C 0.9631(3) 0.7564(3) 0.46889(16) 0.0221(6) Uani 1 1 d . . . . .
C5_1 C 1.1007(3) 0.5949(4) 0.32556(17) 0.0301(7) Uani 1 1 d . . . . .
H5A_1 H 1.141711 0.653645 0.295185 0.045 Uiso 1 1 calc R U . . .
H5B_1 H 1.012432 0.586895 0.313443 0.045 Uiso 1 1 calc R U . . .
H5C_1 H 1.141360 0.513113 0.322316 0.045 Uiso 1 1 calc R U . . .
C6_1 C 1.2500(3) 0.6543(3) 0.41605(18) 0.0266(6) Uani 1 1 d . . . . .
H6A_1 H 1.290999 0.714233 0.386358 0.040 Uiso 1 1 calc R U . . .
H6B_1 H 1.289883 0.572374 0.411446 0.040 Uiso 1 1 calc R U . . .
H6C_1 H 1.257647 0.682993 0.462170 0.040 Uiso 1 1 calc R U . . .
C7_1 C 0.8399(3) 0.8269(3) 0.46657(17) 0.0280(7) Uani 1 1 d . . . . .
H7A_1 H 0.855811 0.916684 0.471016 0.042 Uiso 1 1 calc R U . . .
H7B_1 H 0.786280 0.798918 0.503154 0.042 Uiso 1 1 calc R U . . .
H7C_1 H 0.798244 0.810622 0.424030 0.042 Uiso 1 1 calc R U . . .
C8_1 C 1.0349(3) 0.7978(3) 0.53109(16) 0.0259(6) Uani 1 1 d . . . . .
H8A_1 H 1.055881 0.886657 0.527363 0.039 Uiso 1 1 calc R U . . .
H8B_1 H 1.111791 0.748792 0.535093 0.039 Uiso 1 1 calc R U . . .
H8C_1 H 0.982837 0.784539 0.570572 0.039 Uiso 1 1 calc R U . . .
C1_2 C 0.8439(3) 0.5495(3) 0.50193(16) 0.0218(6) Uani 1 1 d . . . . .
C2_2 C 0.7384(3) 0.5284(3) 0.46173(17) 0.0259(7) Uani 1 1 d . . . . .
C3_2 C 0.6407(3) 0.4576(3) 0.4886(2) 0.0328(8) Uani 1 1 d . . . . .
H3_2 H 0.568899 0.440759 0.462405 0.039 Uiso 1 1 calc R U . . .
C4_2 C 0.6474(4) 0.4120(3) 0.5528(2) 0.0350(8) Uani 1 1 d . . . . .
H4_2 H 0.580172 0.364274 0.570353 0.042 Uiso 1 1 calc R U . . .
C5_2 C 0.7513(3) 0.4353(3) 0.59167(19) 0.0307(7) Uani 1 1 d . . . . .
H5_2 H 0.753914 0.404091 0.635890 0.037 Uiso 1 1 calc R U . . .
C6_2 C 0.8530(3) 0.5039(3) 0.56737(17) 0.0244(6) Uani 1 1 d . . . . .
C7_2 C 0.7243(3) 0.5793(4) 0.39113(19) 0.0319(7) Uani 1 1 d . . . . .
H7_2 H 0.795361 0.637969 0.383033 0.038 Uiso 1 1 calc R U . . .
C8_2 C 0.7307(4) 0.4769(5) 0.3375(2) 0.0499(11) Uani 1 1 d . . . . .
H8A_2 H 0.708793 0.512626 0.294191 0.075 Uiso 1 1 calc R U . . .
H8B_2 H 0.671732 0.409972 0.348598 0.075 Uiso 1 1 calc R U . . .
H8C_2 H 0.815541 0.442736 0.335671 0.075 Uiso 1 1 calc R U . . .
C9_2 C 0.6026(4) 0.6543(5) 0.3837(2) 0.0420(9) Uani 1 1 d . . . . .
H9A_2 H 0.599820 0.692680 0.339425 0.063 Uiso 1 1 calc R U . . .
H9B_2 H 0.599530 0.719689 0.417739 0.063 Uiso 1 1 calc R U . . .
H9C_2 H 0.530905 0.598292 0.389068 0.063 Uiso 1 1 calc R U . . .
C10_2 C 0.9653(3) 0.5250(3) 0.61265(16) 0.0251(6) Uani 1 1 d . . . . .
H10_2 H 1.030932 0.570063 0.586677 0.030 Uiso 1 1 calc R U . . .
C11_2 C 1.0210(4) 0.4022(3) 0.63802(19) 0.0324(7) Uani 1 1 d . . . . .
H11A_2 H 1.095534 0.419965 0.664712 0.049 Uiso 1 1 calc R U . . .
H11B_2 H 1.043960 0.349475 0.600095 0.049 Uiso 1 1 calc R U . . .
H11C_2 H 0.959226 0.358635 0.665508 0.049 Uiso 1 1 calc R U . . .
C12_2 C 0.9285(4) 0.6065(3) 0.67237(18) 0.0311(7) Uani 1 1 d . . . . .
H12A_2 H 1.002066 0.621394 0.700259 0.047 Uiso 1 1 calc R U . . .
H12B_2 H 0.864236 0.563635 0.698546 0.047 Uiso 1 1 calc R U . . .
H12C_2 H 0.895633 0.686536 0.656423 0.047 Uiso 1 1 calc R U . . .
Cr1_3 Cr 1.08033(5) 0.35820(5) 0.45026(3) 0.02365(14) Uani 1 1 d . . . . .
Cl1_3 Cl 1.27480(8) 0.38170(8) 0.49712(4) 0.03179(19) Uani 1 1 d . . . . .
C1_4 C 0.9836(10) 0.2342(10) 0.3757(5) 0.0408(16) Uani 0.505(8) 1 d D U P A 1
H1_4 H 0.957544 0.259239 0.329820 0.049 Uiso 0.505(8) 1 calc R U P A 1
C2_4 C 0.9087(9) 0.2439(10) 0.4343(6) 0.0397(15) Uani 0.505(8) 1 d D U P A 1
H2_4 H 0.820603 0.274740 0.436507 0.048 Uiso 0.505(8) 1 calc R U P A 1
C3_4 C 0.9736(9) 0.1818(8) 0.4855(5) 0.0402(15) Uani 0.505(8) 1 d D U P A 1
H3_4 H 0.941315 0.167725 0.531534 0.048 Uiso 0.505(8) 1 calc R U P A 1
C4_4 C 1.0895(9) 0.1395(7) 0.4613(6) 0.0396(15) Uani 0.505(8) 1 d D U P A 1
H4_4 H 1.152795 0.098336 0.486065 0.048 Uiso 0.505(8) 1 calc R U P A 1
C5_4 C 1.0934(8) 0.1704(10) 0.3921(6) 0.0413(16) Uani 0.505(8) 1 d D U P A 1
H5_4 H 1.159452 0.150867 0.362352 0.050 Uiso 0.505(8) 1 calc R U P A 1
C1_5 C 1.0089(11) 0.2049(10) 0.3757(7) 0.0405(16) Uani 0.495(8) 1 d . U P A 2
H1_5 H 1.022534 0.205729 0.326518 0.049 Uiso 0.495(8) 1 calc R U P A 2
C2_5 C 0.9045(10) 0.2512(10) 0.4078(6) 0.0383(15) Uani 0.495(8) 1 d . U P A 2
H2_5 H 0.829957 0.290056 0.386197 0.046 Uiso 0.495(8) 1 calc R U P A 2
C3_5 C 0.9147(9) 0.2167(8) 0.4742(6) 0.0390(16) Uani 0.495(8) 1 d . U P A 2
H3_5 H 0.853628 0.233058 0.507325 0.047 Uiso 0.495(8) 1 calc R U P A 2
C4_5 C 1.0262(11) 0.1551(8) 0.4851(6) 0.0389(15) Uani 0.495(8) 1 d . U P A 2
H4_5 H 1.056808 0.124177 0.526338 0.047 Uiso 0.495(8) 1 calc R U P A 2
C5_5 C 1.0860(9) 0.1477(8) 0.4217(7) 0.0390(15) Uani 0.495(8) 1 d . U P A 2
H5_5 H 1.162841 0.098328 0.411190 0.047 Uiso 0.495(8) 1 calc R U P A 2


_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
C1_1 N1_1 1.304(4) . ?
C1_1 C2_1 1.528(4) . ?
C1_1 Cr1_3 2.133(3) . ?
N1_1 C1_2 1.462(4) . ?
N1_1 C4_1 1.537(4) . ?
C2_1 C6_1 1.535(4) . ?
C2_1 C5_1 1.542(5) . ?
C2_1 C3_1 1.546(5) . ?
C3_1 C4_1 1.529(4) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 C7_1 1.520(5) . ?
C4_1 C8_1 1.533(4) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C1_2 C6_2 1.406(5) . ?
C1_2 C2_2 1.407(5) . ?
C2_2 C3_2 1.400(5) . ?
C2_2 C7_2 1.527(5) . ?
C3_2 C4_2 1.381(6) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.382(6) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.401(5) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C10_2 1.524(5) . ?
C7_2 C9_2 1.538(5) . ?
C7_2 C8_2 1.539(5) . ?
C7_2 H7_2 1.0000 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 C11_2 1.531(5) . ?
C10_2 C12_2 1.535(5) . ?
C10_2 H10_2 1.0000 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
Cr1_3 C2_4 2.231(10) . ?
Cr1_3 C1_4 2.254(11) . ?
Cr1_3 Cl1_3 2.2989(10) . ?
Cr1_3 C3_4 2.317(9) . ?
Cr1_3 C5_5 2.327(9) . ?
Cr1_3 C5_4 2.330(8) . ?
Cr1_3 C1_5 2.350(12) . ?
Cr1_3 C4_4 2.354(8) . ?
Cr1_3 C4_5 2.357(9) . ?
Cr1_3 C2_5 2.362(11) . ?
Cr1_3 C3_5 2.381(9) . ?
C1_4 C5_4 1.399(13) . ?
C1_4 C2_4 1.430(13) . ?
C1_4 H1_4 1.0000 . ?
C2_4 C3_4 1.408(11) . ?
C2_4 H2_4 1.0000 . ?
C3_4 C4_4 1.407(10) . ?
C3_4 H3_4 1.0000 . ?
C4_4 C5_4 1.428(12) . ?
C4_4 H4_4 0.9500 . ?
C5_4 H5_4 0.9500 . ?
C1_5 C5_5 1.382(17) . ?
C1_5 C2_5 1.382(16) . ?
C1_5 H1_5 1.0000 . ?
C2_5 C3_5 1.388(16) . ?
C2_5 H2_5 1.0000 . ?
C3_5 C4_5 1.381(13) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.430(19) . ?
C4_5 H4_5 0.9500 . ?
C5_5 H5_5 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 C1_1 C2_1 108.2(3) . . ?
N1_1 C1_1 Cr1_3 127.2(2) . . ?
C2_1 C1_1 Cr1_3 124.6(2) . . ?
C1_1 N1_1 C1_2 121.4(3) . . ?
C1_1 N1_1 C4_1 115.1(2) . . ?
C1_2 N1_1 C4_1 123.5(2) . . ?
C1_1 C2_1 C6_1 114.4(3) . . ?
C1_1 C2_1 C5_1 105.6(3) . . ?
C6_1 C2_1 C5_1 108.9(3) . . ?
C1_1 C2_1 C3_1 104.4(2) . . ?
C6_1 C2_1 C3_1 112.5(3) . . ?
C5_1 C2_1 C3_1 110.9(3) . . ?
C4_1 C3_1 C2_1 106.0(2) . . ?
C4_1 C3_1 H3A_1 110.5 . . ?
C2_1 C3_1 H3A_1 110.5 . . ?
C4_1 C3_1 H3AB_1 110.5 . . ?
C2_1 C3_1 H3AB_1 110.5 . . ?
H3A_1 C3_1 H3AB_1 108.7 . . ?
C7_1 C4_1 C3_1 113.8(3) . . ?
C7_1 C4_1 C8_1 108.4(3) . . ?
C3_1 C4_1 C8_1 112.4(3) . . ?
C7_1 C4_1 N1_1 114.3(3) . . ?
C3_1 C4_1 N1_1 99.3(2) . . ?
C8_1 C4_1 N1_1 108.4(2) . . ?
C2_1 C5_1 H5A_1 109.5 . . ?
C2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C2_1 C6_1 H6A_1 109.5 . . ?
C2_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C2_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C4_1 C7_1 H7A_1 109.5 . . ?
C4_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C4_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C4_1 C8_1 H8A_1 109.5 . . ?
C4_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C4_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_2 C1_2 C2_2 122.4(3) . . ?
C6_2 C1_2 N1_1 120.7(3) . . ?
C2_2 C1_2 N1_1 116.7(3) . . ?
C3_2 C2_2 C1_2 117.7(3) . . ?
C3_2 C2_2 C7_2 118.6(3) . . ?
C1_2 C2_2 C7_2 123.7(3) . . ?
C4_2 C3_2 C2_2 120.9(3) . . ?
C4_2 C3_2 H3_2 119.5 . . ?
C2_2 C3_2 H3_2 119.5 . . ?
C3_2 C4_2 C5_2 120.3(3) . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 121.6(3) . . ?
C4_2 C5_2 H5_2 119.2 . . ?
C6_2 C5_2 H5_2 119.2 . . ?
C5_2 C6_2 C1_2 117.0(3) . . ?
C5_2 C6_2 C10_2 118.8(3) . . ?
C1_2 C6_2 C10_2 124.2(3) . . ?
C2_2 C7_2 C9_2 111.1(3) . . ?
C2_2 C7_2 C8_2 113.1(4) . . ?
C9_2 C7_2 C8_2 110.0(3) . . ?
C2_2 C7_2 H7_2 107.5 . . ?
C9_2 C7_2 H7_2 107.5 . . ?
C8_2 C7_2 H7_2 107.5 . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_2 C10_2 C11_2 112.3(3) . . ?
C6_2 C10_2 C12_2 110.4(3) . . ?
C11_2 C10_2 C12_2 109.1(3) . . ?
C6_2 C10_2 H10_2 108.3 . . ?
C11_2 C10_2 H10_2 108.3 . . ?
C12_2 C10_2 H10_2 108.3 . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C1_1 Cr1_3 C2_4 109.9(3) . . ?
C1_1 Cr1_3 C1_4 114.2(3) . . ?
C2_4 Cr1_3 C1_4 37.2(3) . . ?
C1_1 Cr1_3 Cl1_3 97.38(8) . . ?
C2_4 Cr1_3 Cl1_3 149.9(3) . . ?
C1_4 Cr1_3 Cl1_3 138.8(3) . . ?
C1_1 Cr1_3 C3_4 135.6(3) . . ?
C2_4 Cr1_3 C3_4 36.0(3) . . ?
C1_4 Cr1_3 C3_4 59.8(4) . . ?
Cl1_3 Cr1_3 C3_4 114.2(2) . . ?
C1_1 Cr1_3 C5_5 157.4(3) . . ?
Cl1_3 Cr1_3 C5_5 100.6(3) . . ?
C1_1 Cr1_3 C5_4 143.5(3) . . ?
C2_4 Cr1_3 C5_4 60.3(3) . . ?
C1_4 Cr1_3 C5_4 35.5(3) . . ?
Cl1_3 Cr1_3 C5_4 104.2(2) . . ?
C3_4 Cr1_3 C5_4 58.6(4) . . ?
C1_1 Cr1_3 C1_5 123.2(3) . . ?
Cl1_3 Cr1_3 C1_5 129.2(3) . . ?
C5_5 Cr1_3 C1_5 34.4(4) . . ?
C1_1 Cr1_3 C4_4 169.9(2) . . ?
C2_4 Cr1_3 C4_4 60.1(4) . . ?
C1_4 Cr1_3 C4_4 59.7(3) . . ?
Cl1_3 Cr1_3 C4_4 91.9(2) . . ?
C3_4 Cr1_3 C4_4 35.1(3) . . ?
C5_4 Cr1_3 C4_4 35.5(3) . . ?
C1_1 Cr1_3 C4_5 150.6(3) . . ?
Cl1_3 Cr1_3 C4_5 101.6(3) . . ?
C5_5 Cr1_3 C4_5 35.6(4) . . ?
C1_5 Cr1_3 C4_5 57.7(4) . . ?
C1_1 Cr1_3 C2_5 105.3(3) . . ?
Cl1_3 Cr1_3 C2_5 157.3(3) . . ?
C5_5 Cr1_3 C2_5 57.5(4) . . ?
C1_5 Cr1_3 C2_5 34.1(4) . . ?
C4_5 Cr1_3 C2_5 57.6(4) . . ?
C1_1 Cr1_3 C3_5 118.5(3) . . ?
Cl1_3 Cr1_3 C3_5 131.4(3) . . ?
C5_5 Cr1_3 C3_5 56.8(4) . . ?
C1_5 Cr1_3 C3_5 56.1(4) . . ?
C4_5 Cr1_3 C3_5 33.9(3) . . ?
C2_5 Cr1_3 C3_5 34.0(4) . . ?
C5_4 C1_4 C2_4 108.2(6) . . ?
C5_4 C1_4 Cr1_3 75.2(5) . . ?
C2_4 C1_4 Cr1_3 70.5(6) . . ?
C5_4 C1_4 H1_4 125.7 . . ?
C2_4 C1_4 H1_4 125.7 . . ?
Cr1_3 C1_4 H1_4 125.7 . . ?
C3_4 C2_4 C1_4 106.9(7) . . ?
C3_4 C2_4 Cr1_3 75.4(5) . . ?
C1_4 C2_4 Cr1_3 72.3(6) . . ?
C3_4 C2_4 H2_4 126.1 . . ?
C1_4 C2_4 H2_4 126.1 . . ?
Cr1_3 C2_4 H2_4 126.1 . . ?
C4_4 C3_4 C2_4 109.6(10) . . ?
C4_4 C3_4 Cr1_3 73.9(5) . . ?
C2_4 C3_4 Cr1_3 68.7(5) . . ?
C4_4 C3_4 H3_4 125.2 . . ?
C2_4 C3_4 H3_4 125.2 . . ?
Cr1_3 C3_4 H3_4 125.2 . . ?
C3_4 C4_4 C5_4 106.7(7) . . ?
C3_4 C4_4 Cr1_3 71.1(4) . . ?
C5_4 C4_4 Cr1_3 71.3(5) . . ?
C3_4 C4_4 H4_4 126.6 . . ?
C5_4 C4_4 H4_4 126.6 . . ?
Cr1_3 C4_4 H4_4 122.7 . . ?
C1_4 C5_4 C4_4 108.6(6) . . ?
C1_4 C5_4 Cr1_3 69.3(5) . . ?
C4_4 C5_4 Cr1_3 73.2(5) . . ?
C1_4 C5_4 H5_4 125.7 . . ?
C4_4 C5_4 H5_4 125.7 . . ?
Cr1_3 C5_4 H5_4 123.4 . . ?
C5_5 C1_5 C2_5 109.3(13) . . ?
C5_5 C1_5 Cr1_3 71.9(7) . . ?
C2_5 C1_5 Cr1_3 73.5(6) . . ?
C5_5 C1_5 H1_5 125.2 . . ?
C2_5 C1_5 H1_5 125.2 . . ?
Cr1_3 C1_5 H1_5 125.2 . . ?
C1_5 C2_5 C3_5 106.8(11) . . ?
C1_5 C2_5 Cr1_3 72.4(7) . . ?
C3_5 C2_5 Cr1_3 73.7(6) . . ?
C1_5 C2_5 H2_5 126.3 . . ?
C3_5 C2_5 H2_5 126.3 . . ?
Cr1_3 C2_5 H2_5 126.3 . . ?
C4_5 C3_5 C2_5 110.4(11) . . ?
C4_5 C3_5 Cr1_3 72.1(6) . . ?
C2_5 C3_5 Cr1_3 72.3(6) . . ?
C4_5 C3_5 H3_5 124.8 . . ?
C2_5 C3_5 H3_5 124.8 . . ?
Cr1_3 C3_5 H3_5 122.5 . . ?
C3_5 C4_5 C5_5 105.7(10) . . ?
C3_5 C4_5 Cr1_3 74.0(5) . . ?
C5_5 C4_5 Cr1_3 71.1(5) . . ?
C3_5 C4_5 H4_5 127.1 . . ?
C5_5 C4_5 H4_5 127.1 . . ?
Cr1_3 C4_5 H4_5 119.8 . . ?
C1_5 C5_5 C4_5 107.7(10) . . ?
C1_5 C5_5 Cr1_3 73.7(6) . . ?
C4_5 C5_5 Cr1_3 73.4(5) . . ?
C1_5 C5_5 H5_5 125.8 . . ?
C4_5 C5_5 H5_5 125.8 . . ?
Cr1_3 C5_5 H5_5 125.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2_1 C1_1 N1_1 C1_2 164.5(3) . . . . ?
Cr1_3 C1_1 N1_1 C1_2 -18.6(4) . . . . ?
C2_1 C1_1 N1_1 C4_1 -13.3(3) . . . . ?
Cr1_3 C1_1 N1_1 C4_1 163.6(2) . . . . ?
N1_1 C1_1 C2_1 C6_1 118.9(3) . . . . ?
Cr1_3 C1_1 C2_1 C6_1 -58.1(4) . . . . ?
N1_1 C1_1 C2_1 C5_1 -121.4(3) . . . . ?
Cr1_3 C1_1 C2_1 C5_1 61.5(3) . . . . ?
N1_1 C1_1 C2_1 C3_1 -4.4(3) . . . . ?
Cr1_3 C1_1 C2_1 C3_1 178.5(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 19.8(3) . . . . ?
C6_1 C2_1 C3_1 C4_1 -104.8(3) . . . . ?
C5_1 C2_1 C3_1 C4_1 133.1(3) . . . . ?
C2_1 C3_1 C4_1 C7_1 -147.1(3) . . . . ?
C2_1 C3_1 C4_1 C8_1 89.2(3) . . . . ?
C2_1 C3_1 C4_1 N1_1 -25.3(3) . . . . ?
C1_1 N1_1 C4_1 C7_1 146.6(3) . . . . ?
C1_2 N1_1 C4_1 C7_1 -31.2(4) . . . . ?
C1_1 N1_1 C4_1 C3_1 25.1(3) . . . . ?
C1_2 N1_1 C4_1 C3_1 -152.7(3) . . . . ?
C1_1 N1_1 C4_1 C8_1 -92.3(3) . . . . ?
C1_2 N1_1 C4_1 C8_1 89.9(3) . . . . ?
C1_1 N1_1 C1_2 C6_2 86.0(4) . . . . ?
C4_1 N1_1 C1_2 C6_2 -96.4(4) . . . . ?
C1_1 N1_1 C1_2 C2_2 -89.5(4) . . . . ?
C4_1 N1_1 C1_2 C2_2 88.1(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.9(5) . . . . ?
N1_1 C1_2 C2_2 C3_2 174.5(3) . . . . ?
C6_2 C1_2 C2_2 C7_2 178.4(3) . . . . ?
N1_1 C1_2 C2_2 C7_2 -6.2(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.0(5) . . . . ?
C7_2 C2_2 C3_2 C4_2 -178.4(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.2(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.8(5) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.8(5) . . . . ?
C4_2 C5_2 C6_2 C10_2 -179.3(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0(5) . . . . ?
N1_1 C1_2 C6_2 C5_2 -175.2(3) . . . . ?
C2_2 C1_2 C6_2 C10_2 -179.8(3) . . . . ?
N1_1 C1_2 C6_2 C10_2 5.0(5) . . . . ?
C3_2 C2_2 C7_2 C9_2 53.7(5) . . . . ?
C1_2 C2_2 C7_2 C9_2 -125.6(4) . . . . ?
C3_2 C2_2 C7_2 C8_2 -70.5(4) . . . . ?
C1_2 C2_2 C7_2 C8_2 110.2(4) . . . . ?
C5_2 C6_2 C10_2 C11_2 56.6(4) . . . . ?
C1_2 C6_2 C10_2 C11_2 -123.6(3) . . . . ?
C5_2 C6_2 C10_2 C12_2 -65.4(4) . . . . ?
C1_2 C6_2 C10_2 C12_2 114.4(3) . . . . ?
C5_4 C1_4 C2_4 C3_4 -1.7(12) . . . . ?
Cr1_3 C1_4 C2_4 C3_4 -68.0(7) . . . . ?
C5_4 C1_4 C2_4 Cr1_3 66.4(7) . . . . ?
C1_4 C2_4 C3_4 C4_4 3.0(11) . . . . ?
Cr1_3 C2_4 C3_4 C4_4 -62.9(6) . . . . ?
C1_4 C2_4 C3_4 Cr1_3 65.9(7) . . . . ?
C2_4 C3_4 C4_4 C5_4 -3.1(10) . . . . ?
Cr1_3 C3_4 C4_4 C5_4 -62.8(6) . . . . ?
C2_4 C3_4 C4_4 Cr1_3 59.7(7) . . . . ?
C2_4 C1_4 C5_4 C4_4 -0.2(11) . . . . ?
Cr1_3 C1_4 C5_4 C4_4 63.0(6) . . . . ?
C2_4 C1_4 C5_4 Cr1_3 -63.3(8) . . . . ?
C3_4 C4_4 C5_4 C1_4 2.1(11) . . . . ?
Cr1_3 C4_4 C5_4 C1_4 -60.6(7) . . . . ?
C3_4 C4_4 C5_4 Cr1_3 62.7(6) . . . . ?
C5_5 C1_5 C2_5 C3_5 -2.8(12) . . . . ?
Cr1_3 C1_5 C2_5 C3_5 -66.3(7) . . . . ?
C5_5 C1_5 C2_5 Cr1_3 63.4(8) . . . . ?
C1_5 C2_5 C3_5 C4_5 3.0(11) . . . . ?
Cr1_3 C2_5 C3_5 C4_5 -62.4(6) . . . . ?
C1_5 C2_5 C3_5 Cr1_3 65.4(8) . . . . ?
C2_5 C3_5 C4_5 C5_5 -2.0(10) . . . . ?
Cr1_3 C3_5 C4_5 C5_5 -64.5(6) . . . . ?
C2_5 C3_5 C4_5 Cr1_3 62.5(7) . . . . ?
C2_5 C1_5 C5_5 C4_5 1.6(12) . . . . ?
Cr1_3 C1_5 C5_5 C4_5 66.0(7) . . . . ?
C2_5 C1_5 C5_5 Cr1_3 -64.4(8) . . . . ?
C3_5 C4_5 C5_5 C1_5 0.2(11) . . . . ?
Cr1_3 C4_5 C5_5 C1_5 -66.3(7) . . . . ?
C3_5 C4_5 C5_5 Cr1_3 66.5(6) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2279739'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H62 Cl4 Cr2 N2'
_chemical_formula_sum            'C40 H62 Cl4 Cr2 N2'
_chemical_formula_weight         816.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.41860(10)
_cell_length_b                   9.81210(10)
_cell_length_c                   20.0881(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.9570(10)
_cell_angle_gamma                90
_cell_volume                     2053.29(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13201
_cell_measurement_theta_min      2.2360
_cell_measurement_theta_max      76.8670

_exptl_crystal_description       block
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    6.969
_shelx_estimated_absorpt_T_min   0.172
_shelx_estimated_absorpt_T_max   0.384
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            21657
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.244
_diffrn_reflns_theta_max         77.600
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4304
_reflns_number_gt                4020
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0689P)²+2.0349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4304
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
N004 N 0.24460(17) 0.20811(18) 0.40474(9) 0.0139(4) Uani 1 1 d . . . . .
C008 C 0.2270(2) 0.0592(2) 0.38225(11) 0.0185(4) Uani 1 1 d . . . . .
C1_1 C 0.1541(2) 0.2900(2) 0.38407(10) 0.0149(4) Uani 1 1 d . . . . .
C2_1 C 0.0771(2) 0.2209(2) 0.32858(12) 0.0218(5) Uani 1 1 d . . . . .
C3_1 C 0.1436(3) 0.0813(3) 0.31949(13) 0.0281(5) Uani 1 1 d . . . . .
H3A_1 H 0.078899 0.007803 0.314803 0.034 Uiso 1 1 calc R U . . .
H3AB_1 H 0.197262 0.081960 0.279296 0.034 Uiso 1 1 calc R U . . .
C5_1 C 0.0965(3) 0.3094(3) 0.26549(13) 0.0316(6) Uani 1 1 d . . . . .
H5A_1 H 0.188137 0.313834 0.255486 0.047 Uiso 1 1 calc R U . . .
H5B_1 H 0.063899 0.401525 0.273413 0.047 Uiso 1 1 calc R U . . .
H5C_1 H 0.049710 0.268568 0.227739 0.047 Uiso 1 1 calc R U . . .
C6_1 C -0.0668(2) 0.2128(3) 0.34066(14) 0.0309(6) Uani 1 1 d . . . . .
H6A_1 H -0.101283 0.304908 0.346240 0.046 Uiso 1 1 calc R U . . .
H6B_1 H -0.082105 0.159401 0.380993 0.046 Uiso 1 1 calc R U . . .
H6C_1 H -0.109527 0.168773 0.302503 0.046 Uiso 1 1 calc R U . . .
C7_1 C 0.3517(3) -0.0135(3) 0.36876(16) 0.0311(6) Uani 1 1 d . . . . .
H7A_1 H 0.333827 -0.108131 0.356084 0.047 Uiso 1 1 calc R U . . .
H7B_1 H 0.406226 -0.012032 0.408996 0.047 Uiso 1 1 calc R U . . .
H7C_1 H 0.396067 0.032534 0.332455 0.047 Uiso 1 1 calc R U . . .
C8_1 C 0.1541(3) -0.0151(3) 0.43606(15) 0.0335(6) Uani 1 1 d . . . . .
H8A_1 H 0.077720 0.037549 0.447608 0.050 Uiso 1 1 calc R U . . .
H8B_1 H 0.209516 -0.025641 0.475635 0.050 Uiso 1 1 calc R U . . .
H8C_1 H 0.128043 -0.105198 0.419689 0.050 Uiso 1 1 calc R U . . .
C1_2 C 0.3585(2) 0.2508(2) 0.44295(11) 0.0147(4) Uani 1 1 d . . . . .
C2_2 C 0.4667(2) 0.2885(2) 0.40590(11) 0.0169(4) Uani 1 1 d . . . . .
C3_2 C 0.5788(2) 0.3238(3) 0.44029(13) 0.0225(5) Uani 1 1 d . . . . .
H3_2 H 0.652653 0.349331 0.416162 0.027 Uiso 1 1 calc R U . . .
C4_2 C 0.5842(2) 0.3224(3) 0.50919(13) 0.0259(5) Uani 1 1 d . . . . .
H4_2 H 0.661887 0.345221 0.531988 0.031 Uiso 1 1 calc R U . . .
C5_2 C 0.4769(2) 0.2877(2) 0.54473(12) 0.0217(5) Uani 1 1 d . . . . .
H5_2 H 0.481557 0.289050 0.591993 0.026 Uiso 1 1 calc R U . . .
C6_2 C 0.3614(2) 0.2507(2) 0.51308(11) 0.0173(4) Uani 1 1 d . . . . .
C7_2 C 0.4656(2) 0.2979(2) 0.32999(11) 0.0185(4) Uani 1 1 d . . . . .
H7_2 H 0.389364 0.246282 0.312676 0.022 Uiso 1 1 calc R U . . .
C8_2 C 0.4522(3) 0.4455(3) 0.30735(13) 0.0271(5) Uani 1 1 d . . . . .
H8A_2 H 0.446085 0.448748 0.258642 0.041 Uiso 1 1 calc R U . . .
H8B_2 H 0.527297 0.497591 0.322622 0.041 Uiso 1 1 calc R U . . .
H8C_2 H 0.374426 0.484998 0.326228 0.041 Uiso 1 1 calc R U . . .
C9_2 C 0.5864(2) 0.2351(3) 0.29938(13) 0.0256(5) Uani 1 1 d . . . . .
H9A_2 H 0.574017 0.226864 0.251083 0.038 Uiso 1 1 calc R U . . .
H9B_2 H 0.601708 0.144682 0.318621 0.038 Uiso 1 1 calc R U . . .
H9C_2 H 0.660562 0.293884 0.308936 0.038 Uiso 1 1 calc R U . . .
C10_2 C 0.2480(2) 0.2182(2) 0.55633(11) 0.0194(5) Uani 1 1 d . . . . .
H10_2 H 0.172827 0.195769 0.526703 0.023 Uiso 1 1 calc R U . . .
C11_2 C 0.2128(3) 0.3423(3) 0.59913(12) 0.0244(5) Uani 1 1 d . . . . .
H11A_2 H 0.203642 0.422866 0.570609 0.037 Uiso 1 1 calc R U . . .
H11B_2 H 0.280757 0.358298 0.632537 0.037 Uiso 1 1 calc R U . . .
H11C_2 H 0.131581 0.324804 0.621520 0.037 Uiso 1 1 calc R U . . .
C12_2 C 0.2752(3) 0.0953(3) 0.60182(13) 0.0278(5) Uani 1 1 d . . . . .
H12A_2 H 0.295863 0.015701 0.574549 0.042 Uiso 1 1 calc R U . . .
H12B_2 H 0.199150 0.075675 0.628238 0.042 Uiso 1 1 calc R U . . .
H12C_2 H 0.347917 0.116127 0.631672 0.042 Uiso 1 1 calc R U . . .
Cr2_3 Cr 0.09459(4) 0.47676(4) 0.42806(2) 0.01604(13) Uani 1 1 d . . . . .
Cl2_3 Cl -0.04991(5) 0.34412(5) 0.49316(3) 0.01997(14) Uani 1 1 d . . . . .
Cl1_3 Cl 0.16367(6) 0.62964(6) 0.34966(3) 0.02277(15) Uani 1 1 d . . . . .


_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
N004 C1_1 1.301(3) . ?
N004 C1_2 1.464(3) . ?
N004 C008 1.539(3) . ?
C008 C7_1 1.511(3) . ?
C008 C8_1 1.518(3) . ?
C008 C3_1 1.535(3) . ?
C1_1 C2_1 1.523(3) . ?
C1_1 Cr2_3 2.131(2) . ?
C2_1 C6_1 1.524(3) . ?
C2_1 C3_1 1.547(3) . ?
C2_1 C5_1 1.552(4) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C1_2 C6_2 1.409(3) . ?
C1_2 C2_2 1.410(3) . ?
C2_2 C3_2 1.391(3) . ?
C2_2 C7_2 1.528(3) . ?
C3_2 C4_2 1.384(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.379(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.400(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C10_2 1.512(3) . ?
C7_2 C8_2 1.523(3) . ?
C7_2 C9_2 1.539(3) . ?
C7_2 H7_2 1.0000 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 C12_2 1.537(3) . ?
C10_2 C11_2 1.538(3) . ?
C10_2 H10_2 1.0000 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
Cr2_3 Cl1_3 2.2992(6) . ?
Cr2_3 Cl2_3 2.3950(6) . ?
Cr2_3 Cl2_3 2.4156(6) 3_566 ?

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_1 N004 C1_2 124.56(18) . . ?
C1_1 N004 C008 114.25(18) . . ?
C1_2 N004 C008 121.11(17) . . ?
C7_1 C008 C8_1 110.1(2) . . ?
C7_1 C008 C3_1 113.4(2) . . ?
C8_1 C008 C3_1 111.7(2) . . ?
C7_1 C008 N004 113.72(19) . . ?
C8_1 C008 N004 107.78(18) . . ?
C3_1 C008 N004 99.79(17) . . ?
N004 C1_1 C2_1 109.19(19) . . ?
N004 C1_1 Cr2_3 127.82(16) . . ?
C2_1 C1_1 Cr2_3 122.21(15) . . ?
C1_1 C2_1 C6_1 114.5(2) . . ?
C1_1 C2_1 C3_1 104.43(19) . . ?
C6_1 C2_1 C3_1 114.6(2) . . ?
C1_1 C2_1 C5_1 105.90(19) . . ?
C6_1 C2_1 C5_1 107.5(2) . . ?
C3_1 C2_1 C5_1 109.5(2) . . ?
C008 C3_1 C2_1 106.06(19) . . ?
C008 C3_1 H3A_1 110.5 . . ?
C2_1 C3_1 H3A_1 110.5 . . ?
C008 C3_1 H3AB_1 110.5 . . ?
C2_1 C3_1 H3AB_1 110.5 . . ?
H3A_1 C3_1 H3AB_1 108.7 . . ?
C2_1 C5_1 H5A_1 109.5 . . ?
C2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C2_1 C6_1 H6A_1 109.5 . . ?
C2_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C2_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C008 C7_1 H7A_1 109.5 . . ?
C008 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C008 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C008 C8_1 H8A_1 109.5 . . ?
C008 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C008 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_2 C1_2 C2_2 121.6(2) . . ?
C6_2 C1_2 N004 121.86(19) . . ?
C2_2 C1_2 N004 116.51(19) . . ?
C3_2 C2_2 C1_2 118.4(2) . . ?
C3_2 C2_2 C7_2 118.2(2) . . ?
C1_2 C2_2 C7_2 123.4(2) . . ?
C4_2 C3_2 C2_2 120.9(2) . . ?
C4_2 C3_2 H3_2 119.5 . . ?
C2_2 C3_2 H3_2 119.5 . . ?
C5_2 C4_2 C3_2 120.0(2) . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 121.8(2) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C1_2 117.2(2) . . ?
C5_2 C6_2 C10_2 117.9(2) . . ?
C1_2 C6_2 C10_2 124.8(2) . . ?
C8_2 C7_2 C2_2 110.76(19) . . ?
C8_2 C7_2 C9_2 109.5(2) . . ?
C2_2 C7_2 C9_2 112.50(19) . . ?
C8_2 C7_2 H7_2 108.0 . . ?
C2_2 C7_2 H7_2 108.0 . . ?
C9_2 C7_2 H7_2 108.0 . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_2 C10_2 C12_2 111.6(2) . . ?
C6_2 C10_2 C11_2 110.49(19) . . ?
C12_2 C10_2 C11_2 109.4(2) . . ?
C6_2 C10_2 H10_2 108.4 . . ?
C12_2 C10_2 H10_2 108.4 . . ?
C11_2 C10_2 H10_2 108.4 . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C1_1 Cr2_3 Cl1_3 100.39(6) . . ?
C1_1 Cr2_3 Cl2_3 87.09(6) . . ?
Cl1_3 Cr2_3 Cl2_3 159.28(3) . . ?
C1_1 Cr2_3 Cl2_3 163.31(6) . 3_566 ?
Cl1_3 Cr2_3 Cl2_3 92.29(2) . 3_566 ?
Cl2_3 Cr2_3 Cl2_3 84.71(2) . 3_566 ?
Cr2_3 Cl2_3 Cr2_3 95.29(2) . 3_566 ?

_refine_diff_density_max         0.765
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_compound_9
_database_code_depnum_ccdc_archive 'CCDC 2279735'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C33H40ClCrN), (C7H8)'
_chemical_formula_sum            'C40 H48 Cl Cr N'
_chemical_formula_weight         630.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   23.8746(4)
_cell_length_b                   23.8746(4)
_cell_length_c                   10.3635(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5115.7(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10928
_cell_measurement_theta_min      3.6970
_cell_measurement_theta_max      72.5010

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.676
_shelx_estimated_absorpt_T_min   0.542
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6687
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.703
_diffrn_reflns_theta_max         72.091
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6687
_reflns_number_gt                5154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin.
disordered toluene molecule was located at a symmetry element with ca. 50% occupation.
ADPs of toluene were restrained to the same value using SIMU and RIGU as enhanced 
 rigid-body restrain for bonds. 
Reflections with hkl index 7 8 4 were omitted due to difference of 
 I(obs) and I(calc) being greater than 10 times sigmaW.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+1.8630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6687
_refine_ls_number_parameters     457
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.013
_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
Cr01 Cr 0.86333(2) 0.53437(2) 0.43250(4) 0.02295(11) Uani 1 1 d . . . . .
Cl02 Cl 0.94501(3) 0.61163(3) 0.55972(6) 0.02840(14) Uani 1 1 d . . . . .
N003 N 0.82791(9) 0.62175(9) 0.26910(19) 0.0222(4) Uani 1 1 d . . . . .
C004 C 0.85452(12) 0.61231(11) 0.1484(2) 0.0246(5) Uani 1 1 d . . . . .
C005 C 0.82103(11) 0.58881(11) 0.3746(2) 0.0221(5) Uani 1 1 d . . . . .
C006 C 0.78029(11) 0.60281(11) 0.4681(2) 0.0244(5) Uani 1 1 d . . . . .
C007 C 0.81117(12) 0.57258(12) 0.0513(2) 0.0272(5) Uani 1 1 d . . . . .
C008 C 0.83764(13) 0.56811(13) -0.0651(3) 0.0327(6) Uani 1 1 d . . . . .
H008 H 0.809400 0.542128 -0.132080 0.039 Uiso 1 1 calc R U . . .
C009 C 0.88833(12) 0.44691(11) 0.3928(2) 0.0268(5) Uani 1 1 d . . . . .
C00A C 0.79406(12) 0.42826(11) 0.4961(3) 0.0288(6) Uani 1 1 d . . . . .
C00B C 0.85671(12) 0.43624(11) 0.5175(2) 0.0271(5) Uani 1 1 d . . . . .
C00C C 0.73801(12) 0.53277(12) 0.0662(3) 0.0300(5) Uani 1 1 d . . . . .
H00C H 0.726225 0.543118 0.151988 0.036 Uiso 1 1 calc R U . . .
C00D C 0.92203(12) 0.64325(12) 0.1313(2) 0.0268(5) Uani 1 1 d . . . . .
C00E C 0.86491(13) 0.45752(12) 0.1670(3) 0.0321(6) Uani 1 1 d . . . . .
H00E H 0.838290 0.460760 0.102742 0.039 Uiso 1 1 calc R U . . .
C00F C 0.84456(12) 0.44646(12) 0.2974(2) 0.0280(5) Uani 1 1 d . . . . .
C00G C 0.97169(12) 0.67886(12) 0.2362(2) 0.0285(5) Uani 1 1 d . . . . .
H00G H 0.948263 0.678117 0.316717 0.034 Uiso 1 1 calc R U . . .
C00H C 0.94459(13) 0.63619(13) 0.0114(2) 0.0320(6) Uani 1 1 d . . . . .
H00H H 0.989936 0.657070 -0.002734 0.038 Uiso 1 1 calc R U . . .
C00I C 0.71007(12) 0.54753(12) 0.4481(3) 0.0318(6) Uani 1 1 d . . . . .
H00A H 0.680973 0.554802 0.503292 0.048 Uiso 1 1 calc R U . . .
H00B H 0.706871 0.506177 0.470821 0.048 Uiso 1 1 calc R U . . .
H00D H 0.697785 0.546508 0.357551 0.048 Uiso 1 1 calc R U . . .
C00J C 0.71362(13) 0.46010(13) 0.0617(3) 0.0352(6) Uani 1 1 d . . . . .
H00F H 0.666849 0.436149 0.076980 0.053 Uiso 1 1 calc R U . . .
H00I H 0.735465 0.448973 0.128514 0.053 Uiso 1 1 calc R U . . .
H00J H 0.722921 0.448628 -0.023252 0.053 Uiso 1 1 calc R U . . .
C00K C 0.80905(12) 0.67447(12) 0.2804(3) 0.0284(5) Uani 1 1 d . . . . .
C00L C 0.78769(12) 0.43866(11) 0.3622(3) 0.0283(5) Uani 1 1 d . . . . .
H00L H 0.746614 0.429650 0.318723 0.034 Uiso 1 1 calc R U . . .
C00M C 0.94779(13) 0.45289(12) 0.3561(3) 0.0324(6) Uani 1 1 d . . . . .
H00M H 0.976150 0.451844 0.419143 0.039 Uiso 1 1 calc R U . . .
C00N C 0.78957(12) 0.66804(12) 0.4222(2) 0.0287(5) Uani 1 1 d . . . . .
H00K H 0.748870 0.669121 0.431901 0.034 Uiso 1 1 calc R U . . .
H00N H 0.823786 0.703876 0.473208 0.034 Uiso 1 1 calc R U . . .
C00O C 0.75325(13) 0.41761(12) 0.6040(3) 0.0347(6) Uani 1 1 d . . . . .
H00O H 0.711928 0.413628 0.592539 0.042 Uiso 1 1 calc R U . . .
C00P C 0.92320(13) 0.46351(13) 0.1341(3) 0.0361(6) Uani 1 1 d . . . . .
H00P H 0.936273 0.469977 0.046189 0.043 Uiso 1 1 calc R U . . .
C00Q C 0.96416(13) 0.46026(13) 0.2279(3) 0.0358(6) Uani 1 1 d . . . . .
H00Q H 1.003724 0.463218 0.202044 0.043 Uiso 1 1 calc R U . . .
C00R C 0.90361(13) 0.60014(14) -0.0869(3) 0.0352(6) Uani 1 1 d . . . . .
H00R H 0.920348 0.597313 -0.168281 0.042 Uiso 1 1 calc R U . . .
C00S C 1.01907(13) 0.74965(13) 0.2011(3) 0.0373(6) Uani 1 1 d . . . . .
H00S H 1.048658 0.770937 0.273492 0.056 Uiso 1 1 calc R U . . .
H00T H 0.994855 0.771939 0.182987 0.056 Uiso 1 1 calc R U . . .
H00U H 1.043941 0.751275 0.124602 0.056 Uiso 1 1 calc R U . . .
C00T C 0.79773(13) 0.60333(13) 0.6097(2) 0.0304(6) Uani 1 1 d . . . . .
H00V H 0.769896 0.613107 0.663312 0.046 Uiso 1 1 calc R U . . .
H00W H 0.843065 0.636387 0.623355 0.046 Uiso 1 1 calc R U . . .
H00X H 0.791440 0.560822 0.633376 0.046 Uiso 1 1 calc R U . . .
C00U C 0.87655(14) 0.43140(12) 0.6435(3) 0.0349(6) Uani 1 1 d . . . . .
H00Y H 0.917941 0.436023 0.658127 0.042 Uiso 1 1 calc R U . . .
C00V C 0.70273(14) 0.54880(14) -0.0393(3) 0.0398(7) Uani 1 1 d . . . . .
H00Z H 0.657123 0.530362 -0.015543 0.060 Uiso 1 1 calc R U . . .
H010 H 0.705838 0.530387 -0.121644 0.060 Uiso 1 1 calc R U . . .
H011 H 0.722779 0.595836 -0.047661 0.060 Uiso 1 1 calc R U . . .
C00W C 0.77390(15) 0.41316(13) 0.7240(3) 0.0414(7) Uani 1 1 d . . . . .
H012 H 0.746173 0.405269 0.795823 0.050 Uiso 1 1 calc R U . . .
C00X C 0.86899(14) 0.73963(13) 0.2507(3) 0.0379(7) Uani 1 1 d . . . . .
H013 H 0.858743 0.774285 0.262000 0.057 Uiso 1 1 calc R U . . .
H014 H 0.882647 0.739734 0.161530 0.057 Uiso 1 1 calc R U . . .
H015 H 0.904023 0.746657 0.309692 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.75531(15) 0.66516(14) 0.1881(3) 0.0395(7) Uani 1 1 d . . . . .
H016 H 0.746617 0.700906 0.198465 0.059 Uiso 1 1 calc R U . . .
H017 H 0.715999 0.624156 0.207381 0.059 Uiso 1 1 calc R U . . .
H018 H 0.768799 0.664426 0.099084 0.059 Uiso 1 1 calc R U . . .
C00Z C 1.00954(12) 0.64356(13) 0.2633(3) 0.0332(6) Uani 1 1 d . . . . .
H019 H 1.038336 0.663734 0.337202 0.050 Uiso 1 1 calc R U . . .
H01A H 1.035259 0.646461 0.187222 0.050 Uiso 1 1 calc R U . . .
H01B H 0.979149 0.598013 0.282655 0.050 Uiso 1 1 calc R U . . .
C010 C 0.83496(16) 0.41992(13) 0.7443(3) 0.0412(7) Uani 1 1 d . . . . .
H01C H 0.847795 0.416502 0.829341 0.049 Uiso 1 1 calc R U . . .
C1_1 C 1.1388(4) 0.9597(3) 0.3353(7) 0.0623(10) Uani 0.487(4) 1 d G U P A 1
C2_1 C 1.1660(3) 0.9361(5) 0.2459(7) 0.0602(12) Uani 0.487(4) 1 d G U P A 1
H2_1 H 1.202843 0.934185 0.274590 0.072 Uiso 0.487(4) 1 calc R U P A 1
C3_1 C 1.1468(4) 0.9162(4) 0.1263(6) 0.0634(14) Uani 0.487(4) 1 d G U P A 1
H3_1 H 1.169454 0.902143 0.072003 0.076 Uiso 0.487(4) 1 calc R U P A 1
C4_1 C 1.0875(4) 0.9169(4) 0.0809(10) 0.0642(14) Uani 0.487(4) 1 d . U P A 1
H4_1 H 1.069522 0.900306 -0.001655 0.077 Uiso 0.487(4) 1 calc R U P A 1
C5_1 C 1.0600(4) 0.9416(4) 0.1601(9) 0.0665(13) Uani 0.487(4) 1 d . U P A 1
H5_1 H 1.023111 0.943280 0.131102 0.080 Uiso 0.487(4) 1 calc R U P A 1
C6_1 C 1.0859(8) 0.9659(7) 0.2903(13) 0.0622(13) Uani 0.487(4) 1 d . U P A 1
H6_1 H 1.067685 0.985245 0.342911 0.075 Uiso 0.487(4) 1 calc R U P A 1
C7_1 C 1.1632(5) 0.9809(5) 0.4621(11) 0.066(2) Uani 0.487(4) 1 d . U P A 1
H7A_1 H 1.129832 0.954521 0.525470 0.099 Uiso 0.487(4) 1 calc R U P A 1
H7B_1 H 1.175226 1.026341 0.472207 0.099 Uiso 0.487(4) 1 calc R U P A 1
H7C_1 H 1.201371 0.976345 0.476043 0.099 Uiso 0.487(4) 1 calc R U P A 1
C1_2 C 1.1275(3) 0.9408(3) 0.2136(6) 0.0657(11) Uani 0.513(4) 1 d G U P A 2
C2_2 C 1.1760(4) 0.9417(4) 0.2910(6) 0.0593(12) Uani 0.513(4) 1 d G U P A 2
H2_2 H 1.203215 0.926634 0.257469 0.071 Uiso 0.513(4) 1 calc R U P A 2
C3_2 C 1.1841(3) 0.9638(3) 0.4128(6) 0.0570(12) Uani 0.513(4) 1 d G U P A 2
H3_2 H 1.216940 0.964048 0.465055 0.068 Uiso 0.513(4) 1 calc R U P A 2
C4_2 C 1.1439(4) 0.9871(5) 0.4647(12) 0.0590(15) Uani 0.513(4) 1 d . U P A 2
H4_2 H 1.150027 1.002871 0.550661 0.071 Uiso 0.513(4) 1 calc R U P A 2
C5_2 C 1.0976(3) 0.9862(3) 0.3910(8) 0.0614(12) Uani 0.513(4) 1 d . U P A 2
H5_2 H 1.071374 1.002695 0.423061 0.074 Uiso 0.513(4) 1 calc R U P A 2
C6_2 C 1.0879(8) 0.9604(7) 0.2637(12) 0.0653(13) Uani 0.513(4) 1 d . U P A 2
H6_2 H 1.053109 0.956989 0.213247 0.078 Uiso 0.513(4) 1 calc R U P A 2
C7_2 C 1.1212(5) 0.9182(5) 0.0874(10) 0.083(2) Uani 0.513(4) 1 d . U P A 2
H7A_2 H 1.094939 0.931605 0.037571 0.124 Uiso 0.513(4) 1 calc R U P A 2
H7B_2 H 1.099982 0.870917 0.087968 0.124 Uiso 0.513(4) 1 calc R U P A 2
H7C_2 H 1.164047 0.936310 0.047933 0.124 Uiso 0.513(4) 1 calc R U P A 2


_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
Cr01 C005 2.093(2) . ?
Cr01 C00L 2.211(2) . ?
Cr01 Cl02 2.3123(7) . ?
Cr01 C00A 2.323(2) . ?
Cr01 C00F 2.371(2) . ?
Cr01 C00B 2.433(2) . ?
Cr01 C009 2.476(2) . ?
N003 C005 1.308(3) . ?
N003 C004 1.471(3) . ?
N003 C00K 1.539(3) . ?
C004 C00D 1.409(3) . ?
C004 C007 1.415(3) . ?
C005 C006 1.523(3) . ?
C006 C00T 1.523(3) . ?
C006 C00N 1.535(3) . ?
C006 C00I 1.544(3) . ?
C007 C008 1.391(4) . ?
C007 C00C 1.522(3) . ?
C008 C00R 1.383(4) . ?
C008 H008 0.9500 . ?
C009 C00M 1.406(4) . ?
C009 C00F 1.435(3) . ?
C009 C00B 1.453(3) . ?
C00A C00O 1.420(4) . ?
C00A C00B 1.428(3) . ?
C00A C00L 1.431(4) . ?
C00B C00U 1.414(4) . ?
C00C C00J 1.530(4) . ?
C00C C00V 1.541(4) . ?
C00C H00C 1.0000 . ?
C00D C00H 1.397(3) . ?
C00D C00G 1.517(3) . ?
C00E C00P 1.369(4) . ?
C00E C00F 1.416(4) . ?
C00E H00E 0.9500 . ?
C00F C00L 1.441(3) . ?
C00G C00S 1.535(3) . ?
C00G C00Z 1.539(3) . ?
C00G H00G 1.0000 . ?
C00H C00R 1.376(4) . ?
C00H H00H 0.9500 . ?
C00I H00A 0.9800 . ?
C00I H00B 0.9800 . ?
C00I H00D 0.9800 . ?
C00J H00F 0.9800 . ?
C00J H00I 0.9800 . ?
C00J H00J 0.9800 . ?
C00K C00Y 1.525(4) . ?
C00K C00N 1.525(3) . ?
C00K C00X 1.529(4) . ?
C00L H00L 1.0000 . ?
C00M C00Q 1.371(4) . ?
C00M H00M 0.9500 . ?
C00N H00K 0.9900 . ?
C00N H00N 0.9900 . ?
C00O C00W 1.362(4) . ?
C00O H00O 0.9500 . ?
C00P C00Q 1.409(4) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00S H00U 0.9800 . ?
C00T H00V 0.9800 . ?
C00T H00W 0.9800 . ?
C00T H00X 0.9800 . ?
C00U C010 1.371(4) . ?
C00U H00Y 0.9500 . ?
C00V H00Z 0.9800 . ?
C00V H010 0.9800 . ?
C00V H011 0.9800 . ?
C00W C010 1.400(4) . ?
C00W H012 0.9500 . ?
C00X H013 0.9800 . ?
C00X H014 0.9800 . ?
C00X H015 0.9800 . ?
C00Y H016 0.9800 . ?
C00Y H017 0.9800 . ?
C00Y H018 0.9800 . ?
C00Z H019 0.9800 . ?
C00Z H01A 0.9800 . ?
C00Z H01B 0.9800 . ?
C010 H01C 0.9500 . ?
C1_1 C2_1 1.4000 . ?
C1_1 C6_1 1.42(2) . ?
C1_1 C7_1 1.425(13) . ?
C2_1 C3_1 1.3248 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.501(12) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.356(12) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.478(17) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C1_2 C6_2 1.352(17) . ?
C1_2 C7_2 1.393(11) . ?
C1_2 C2_2 1.4000 . ?
C2_2 C3_2 1.3445 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.434(11) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.335(12) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.425(15) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 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
C005 Cr01 C00L 98.57(9) . . ?
C005 Cr01 Cl02 98.29(6) . . ?
C00L Cr01 Cl02 160.01(7) . . ?
C005 Cr01 C00A 117.19(9) . . ?
C00L Cr01 C00A 36.70(9) . . ?
Cl02 Cr01 C00A 124.37(7) . . ?
C005 Cr01 C00F 116.36(9) . . ?
C00L Cr01 C00F 36.44(9) . . ?
Cl02 Cr01 C00F 138.89(6) . . ?
C00A Cr01 C00F 59.07(9) . . ?
C005 Cr01 C00B 151.94(9) . . ?
C00L Cr01 C00B 59.86(9) . . ?
Cl02 Cr01 C00B 100.64(6) . . ?
C00A Cr01 C00B 34.83(8) . . ?
C00F Cr01 C00B 57.92(9) . . ?
C005 Cr01 C009 150.53(9) . . ?
C00L Cr01 C009 59.37(9) . . ?
Cl02 Cr01 C009 107.74(6) . . ?
C00A Cr01 C009 57.86(8) . . ?
C00F Cr01 C009 34.34(8) . . ?
C00B Cr01 C009 34.42(8) . . ?
C005 N003 C004 123.58(19) . . ?
C005 N003 C00K 115.32(19) . . ?
C004 N003 C00K 121.04(18) . . ?
C00D C004 C007 121.6(2) . . ?
C00D C004 N003 119.7(2) . . ?
C007 C004 N003 118.7(2) . . ?
N003 C005 C006 107.6(2) . . ?
N003 C005 Cr01 131.15(17) . . ?
C006 C005 Cr01 120.87(16) . . ?
C00T C006 C005 114.4(2) . . ?
C00T C006 C00N 113.0(2) . . ?
C005 C006 C00N 103.96(19) . . ?
C00T C006 C00I 108.2(2) . . ?
C005 C006 C00I 105.47(19) . . ?
C00N C006 C00I 111.7(2) . . ?
C008 C007 C004 117.4(2) . . ?
C008 C007 C00C 117.6(2) . . ?
C004 C007 C00C 124.9(2) . . ?
C00R C008 C007 122.3(2) . . ?
C00R C008 H008 118.8 . . ?
C007 C008 H008 118.8 . . ?
C00M C009 C00F 120.6(2) . . ?
C00M C009 C00B 131.9(2) . . ?
C00F C009 C00B 107.4(2) . . ?
C00M C009 Cr01 128.03(17) . . ?
C00F C009 Cr01 68.83(13) . . ?
C00B C009 Cr01 71.16(13) . . ?
C00O C00A C00B 118.8(2) . . ?
C00O C00A C00L 132.2(2) . . ?
C00B C00A C00L 108.8(2) . . ?
C00O C00A Cr01 117.99(17) . . ?
C00B C00A Cr01 76.78(14) . . ?
C00L C00A Cr01 67.36(13) . . ?
C00U C00B C00A 120.2(2) . . ?
C00U C00B C009 132.1(2) . . ?
C00A C00B C009 107.7(2) . . ?
C00U C00B Cr01 123.37(17) . . ?
C00A C00B Cr01 68.38(13) . . ?
C009 C00B Cr01 74.42(13) . . ?
C007 C00C C00J 111.9(2) . . ?
C007 C00C C00V 111.8(2) . . ?
C00J C00C C00V 108.3(2) . . ?
C007 C00C H00C 108.2 . . ?
C00J C00C H00C 108.2 . . ?
C00V C00C H00C 108.2 . . ?
C00H C00D C004 117.2(2) . . ?
C00H C00D C00G 117.6(2) . . ?
C004 C00D C00G 124.9(2) . . ?
C00P C00E C00F 119.6(3) . . ?
C00P C00E H00E 120.2 . . ?
C00F C00E H00E 120.2 . . ?
C00E C00F C009 118.4(2) . . ?
C00E C00F C00L 133.0(2) . . ?
C009 C00F C00L 108.4(2) . . ?
C00E C00F Cr01 120.20(17) . . ?
C009 C00F Cr01 76.82(14) . . ?
C00L C00F Cr01 65.69(13) . . ?
C00D C00G C00S 112.8(2) . . ?
C00D C00G C00Z 109.4(2) . . ?
C00S C00G C00Z 109.6(2) . . ?
C00D C00G H00G 108.3 . . ?
C00S C00G H00G 108.3 . . ?
C00Z C00G H00G 108.3 . . ?
C00R C00H C00D 122.5(2) . . ?
C00R C00H H00H 118.7 . . ?
C00D C00H H00H 118.7 . . ?
C006 C00I H00A 109.5 . . ?
C006 C00I H00B 109.5 . . ?
H00A C00I H00B 109.5 . . ?
C006 C00I H00D 109.5 . . ?
H00A C00I H00D 109.5 . . ?
H00B C00I H00D 109.5 . . ?
C00C C00J H00F 109.5 . . ?
C00C C00J H00I 109.5 . . ?
H00F C00J H00I 109.5 . . ?
C00C C00J H00J 109.5 . . ?
H00F C00J H00J 109.5 . . ?
H00I C00J H00J 109.5 . . ?
C00Y C00K C00N 113.4(2) . . ?
C00Y C00K C00X 108.3(2) . . ?
C00N C00K C00X 112.3(2) . . ?
C00Y C00K N003 113.7(2) . . ?
C00N C00K N003 100.98(19) . . ?
C00X C00K N003 108.01(19) . . ?
C00A C00L C00F 107.4(2) . . ?
C00A C00L Cr01 75.94(14) . . ?
C00F C00L Cr01 77.87(14) . . ?
C00A C00L H00L 125.3 . . ?
C00F C00L H00L 125.3 . . ?
Cr01 C00L H00L 125.3 . . ?
C00Q C00M C009 118.9(3) . . ?
C00Q C00M H00M 120.5 . . ?
C009 C00M H00M 120.5 . . ?
C00K C00N C006 106.42(19) . . ?
C00K C00N H00K 110.4 . . ?
C006 C00N H00K 110.4 . . ?
C00K C00N H00N 110.4 . . ?
C006 C00N H00N 110.4 . . ?
H00K C00N H00N 108.6 . . ?
C00W C00O C00A 119.4(3) . . ?
C00W C00O H00O 120.3 . . ?
C00A C00O H00O 120.3 . . ?
C00E C00P C00Q 121.3(3) . . ?
C00E C00P H00P 119.4 . . ?
C00Q C00P H00P 119.4 . . ?
C00M C00Q C00P 121.0(2) . . ?
C00M C00Q H00Q 119.5 . . ?
C00P C00Q H00Q 119.5 . . ?
C00H C00R C008 118.8(2) . . ?
C00H C00R H00R 120.6 . . ?
C008 C00R H00R 120.6 . . ?
C00G C00S H00S 109.5 . . ?
C00G C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
C00G C00S H00U 109.5 . . ?
H00S C00S H00U 109.5 . . ?
H00T C00S H00U 109.5 . . ?
C006 C00T H00V 109.5 . . ?
C006 C00T H00W 109.5 . . ?
H00V C00T H00W 109.5 . . ?
C006 C00T H00X 109.5 . . ?
H00V C00T H00X 109.5 . . ?
H00W C00T H00X 109.5 . . ?
C010 C00U C00B 118.8(3) . . ?
C010 C00U H00Y 120.6 . . ?
C00B C00U H00Y 120.6 . . ?
C00C C00V H00Z 109.5 . . ?
C00C C00V H010 109.5 . . ?
H00Z C00V H010 109.5 . . ?
C00C C00V H011 109.5 . . ?
H00Z C00V H011 109.5 . . ?
H010 C00V H011 109.5 . . ?
C00O C00W C010 121.7(3) . . ?
C00O C00W H012 119.2 . . ?
C010 C00W H012 119.2 . . ?
C00K C00X H013 109.5 . . ?
C00K C00X H014 109.5 . . ?
H013 C00X H014 109.5 . . ?
C00K C00X H015 109.5 . . ?
H013 C00X H015 109.5 . . ?
H014 C00X H015 109.5 . . ?
C00K C00Y H016 109.5 . . ?
C00K C00Y H017 109.5 . . ?
H016 C00Y H017 109.5 . . ?
C00K C00Y H018 109.5 . . ?
H016 C00Y H018 109.5 . . ?
H017 C00Y H018 109.5 . . ?
C00G C00Z H019 109.5 . . ?
C00G C00Z H01A 109.5 . . ?
H019 C00Z H01A 109.5 . . ?
C00G C00Z H01B 109.5 . . ?
H019 C00Z H01B 109.5 . . ?
H01A C00Z H01B 109.5 . . ?
C00U C010 C00W 121.1(3) . . ?
C00U C010 H01C 119.4 . . ?
C00W C010 H01C 119.4 . . ?
C2_1 C1_1 C6_1 116.1(6) . . ?
C2_1 C1_1 C7_1 124.4(7) . . ?
C6_1 C1_1 C7_1 119.4(8) . . ?
C3_1 C2_1 C1_1 128.0 . . ?
C3_1 C2_1 H2_1 116.0 . . ?
C1_1 C2_1 H2_1 116.0 . . ?
C2_1 C3_1 C4_1 116.7(5) . . ?
C2_1 C3_1 H3_1 121.7 . . ?
C4_1 C3_1 H3_1 121.7 . . ?
C5_1 C4_1 C3_1 118.7(9) . . ?
C5_1 C4_1 H4_1 120.7 . . ?
C3_1 C4_1 H4_1 120.7 . . ?
C4_1 C5_1 C6_1 121.6(10) . . ?
C4_1 C5_1 H5_1 119.2 . . ?
C6_1 C5_1 H5_1 119.2 . . ?
C1_1 C6_1 C5_1 118.6(10) . . ?
C1_1 C6_1 H6_1 120.7 . . ?
C5_1 C6_1 H6_1 120.7 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_2 C1_2 C7_2 122.3(9) . . ?
C6_2 C1_2 C2_2 119.4(8) . . ?
C7_2 C1_2 C2_2 118.3(7) . . ?
C3_2 C2_2 C1_2 119.9 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 C4_2 120.8(6) . . ?
C2_2 C3_2 H3_2 119.6 . . ?
C4_2 C3_2 H3_2 119.6 . . ?
C5_2 C4_2 C3_2 119.3(10) . . ?
C5_2 C4_2 H4_2 120.3 . . ?
C3_2 C4_2 H4_2 120.3 . . ?
C4_2 C5_2 C6_2 119.3(10) . . ?
C4_2 C5_2 H5_2 120.3 . . ?
C6_2 C5_2 H5_2 120.3 . . ?
C1_2 C6_2 C5_2 121.0(14) . . ?
C1_2 C6_2 H6_2 119.5 . . ?
C5_2 C6_2 H6_2 119.5 . . ?
C1_2 C7_2 H7A_2 109.5 . . ?
C1_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C1_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?

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
C005 N003 C004 C00D -83.1(3) . . . . ?
C00K N003 C004 C00D 94.0(3) . . . . ?
C005 N003 C004 C007 97.5(3) . . . . ?
C00K N003 C004 C007 -85.4(3) . . . . ?
C004 N003 C005 C006 -169.0(2) . . . . ?
C00K N003 C005 C006 13.8(3) . . . . ?
C004 N003 C005 Cr01 18.6(3) . . . . ?
C00K N003 C005 Cr01 -158.67(17) . . . . ?
N003 C005 C006 C00T -146.5(2) . . . . ?
Cr01 C005 C006 C00T 26.9(3) . . . . ?
N003 C005 C006 C00N -22.8(2) . . . . ?
Cr01 C005 C006 C00N 150.56(16) . . . . ?
N003 C005 C006 C00I 94.8(2) . . . . ?
Cr01 C005 C006 C00I -91.8(2) . . . . ?
C00D C004 C007 C008 -3.7(4) . . . . ?
N003 C004 C007 C008 175.7(2) . . . . ?
C00D C004 C007 C00C 174.3(2) . . . . ?
N003 C004 C007 C00C -6.3(3) . . . . ?
C004 C007 C008 C00R 0.8(4) . . . . ?
C00C C007 C008 C00R -177.3(2) . . . . ?
C00O C00A C00B C00U 2.1(3) . . . . ?
C00L C00A C00B C00U 177.1(2) . . . . ?
Cr01 C00A C00B C00U 117.0(2) . . . . ?
C00O C00A C00B C009 -179.5(2) . . . . ?
C00L C00A C00B C009 -4.4(3) . . . . ?
Cr01 C00A C00B C009 -64.57(16) . . . . ?
C00O C00A C00B Cr01 -114.9(2) . . . . ?
C00L C00A C00B Cr01 60.15(16) . . . . ?
C00M C009 C00B C00U 3.5(5) . . . . ?
C00F C009 C00B C00U 179.3(3) . . . . ?
Cr01 C009 C00B C00U -121.2(3) . . . . ?
C00M C009 C00B C00A -174.7(2) . . . . ?
C00F C009 C00B C00A 1.1(3) . . . . ?
Cr01 C009 C00B C00A 60.65(16) . . . . ?
C00M C009 C00B Cr01 124.6(3) . . . . ?
C00F C009 C00B Cr01 -59.57(16) . . . . ?
C008 C007 C00C C00J 64.3(3) . . . . ?
C004 C007 C00C C00J -113.6(3) . . . . ?
C008 C007 C00C C00V -57.4(3) . . . . ?
C004 C007 C00C C00V 124.6(3) . . . . ?
C007 C004 C00D C00H 3.7(4) . . . . ?
N003 C004 C00D C00H -175.7(2) . . . . ?
C007 C004 C00D C00G -171.1(2) . . . . ?
N003 C004 C00D C00G 9.5(4) . . . . ?
C00P C00E C00F C009 4.8(4) . . . . ?
C00P C00E C00F C00L 179.4(3) . . . . ?
C00P C00E C00F Cr01 95.6(3) . . . . ?
C00M C009 C00F C00E -5.1(3) . . . . ?
C00B C009 C00F C00E 178.5(2) . . . . ?
Cr01 C009 C00F C00E 117.4(2) . . . . ?
C00M C009 C00F C00L 179.0(2) . . . . ?
C00B C009 C00F C00L 2.6(3) . . . . ?
Cr01 C009 C00F C00L -58.43(16) . . . . ?
C00M C009 C00F Cr01 -122.6(2) . . . . ?
C00B C009 C00F Cr01 61.06(16) . . . . ?
C00H C00D C00G C00S 62.8(3) . . . . ?
C004 C00D C00G C00S -122.4(3) . . . . ?
C00H C00D C00G C00Z -59.4(3) . . . . ?
C004 C00D C00G C00Z 115.4(3) . . . . ?
C004 C00D C00H C00R -0.8(4) . . . . ?
C00G C00D C00H C00R 174.4(2) . . . . ?
C005 N003 C00K C00Y -120.6(2) . . . . ?
C004 N003 C00K C00Y 62.1(3) . . . . ?
C005 N003 C00K C00N 1.2(3) . . . . ?
C004 N003 C00K C00N -176.1(2) . . . . ?
C005 N003 C00K C00X 119.2(2) . . . . ?
C004 N003 C00K C00X -58.1(3) . . . . ?
C00O C00A C00L C00F -179.8(3) . . . . ?
C00B C00A C00L C00F 6.0(3) . . . . ?
Cr01 C00A C00L C00F 72.22(17) . . . . ?
C00O C00A C00L Cr01 107.9(3) . . . . ?
C00B C00A C00L Cr01 -66.19(17) . . . . ?
C00E C00F C00L C00A 179.7(3) . . . . ?
C009 C00F C00L C00A -5.3(3) . . . . ?
Cr01 C00F C00L C00A -70.87(17) . . . . ?
C00E C00F C00L Cr01 -109.5(3) . . . . ?
C009 C00F C00L Cr01 65.54(17) . . . . ?
C00F C009 C00M C00Q 2.0(4) . . . . ?
C00B C009 C00M C00Q 177.3(3) . . . . ?
Cr01 C009 C00M C00Q -84.0(3) . . . . ?
C00Y C00K C00N C006 106.5(2) . . . . ?
C00X C00K C00N C006 -130.3(2) . . . . ?
N003 C00K C00N C006 -15.5(2) . . . . ?
C00T C006 C00N C00K 147.9(2) . . . . ?
C005 C006 C00N C00K 23.4(2) . . . . ?
C00I C006 C00N C00K -89.9(2) . . . . ?
C00B C00A C00O C00W -2.1(4) . . . . ?
C00L C00A C00O C00W -175.8(3) . . . . ?
Cr01 C00A C00O C00W -91.9(3) . . . . ?
C00F C00E C00P C00Q -1.4(4) . . . . ?
C009 C00M C00Q C00P 1.6(4) . . . . ?
C00E C00P C00Q C00M -2.0(4) . . . . ?
C00D C00H C00R C008 -2.0(4) . . . . ?
C007 C008 C00R C00H 2.0(4) . . . . ?
C00A C00B C00U C010 -1.0(4) . . . . ?
C009 C00B C00U C010 -179.0(2) . . . . ?
Cr01 C00B C00U C010 81.8(3) . . . . ?
C00A C00O C00W C010 1.1(4) . . . . ?
C00B C00U C010 C00W -0.1(4) . . . . ?
C00O C00W C010 C00U 0.1(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 -3.3(15) . . . . ?
C7_1 C1_1 C2_1 C3_1 -179.2(10) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.9(15) . . . . ?
C2_1 C3_1 C4_1 C5_1 4.4(13) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.7(13) . . . . ?
C2_1 C1_1 C6_1 C5_1 5.9(15) . . . . ?
C7_1 C1_1 C6_1 C5_1 -178.0(9) . . . . ?
C4_1 C5_1 C6_1 C1_1 -3.5(16) . . . . ?
C6_2 C1_2 C2_2 C3_2 -2.0(13) . . . . ?
C7_2 C1_2 C2_2 C3_2 179.2(8) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.4(13) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.4(13) . . . . ?
C3_2 C4_2 C5_2 C6_2 1.9(13) . . . . ?
C7_2 C1_2 C6_2 C5_2 -176.9(9) . . . . ?
C2_2 C1_2 C6_2 C5_2 4.4(16) . . . . ?
C4_2 C5_2 C6_2 C1_2 -4.4(16) . . . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_compound_13
_database_code_depnum_ccdc_archive 'CCDC 2279738'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H27 Cr N2 O2'
_chemical_formula_sum            'C19 H27 Cr N2 O2'
_chemical_formula_weight         367.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.8832(2)
_cell_length_b                   8.39770(10)
_cell_length_c                   14.6843(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.2490(10)
_cell_angle_gamma                90
_cell_volume                     1898.25(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19131
_cell_measurement_theta_min      2.8530
_cell_measurement_theta_max      76.7770

_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    5.053
_shelx_estimated_absorpt_T_min   0.332
_shelx_estimated_absorpt_T_max   0.499
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            32635
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.871
_diffrn_reflns_theta_max         67.037
_diffrn_reflns_theta_full        67.037
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3388
_reflns_number_gt                3307
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0258P)²+1.2408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3388
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0652
_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
C1_1 C 0.32480(9) 0.45844(18) 0.45461(11) 0.0172(3) Uani 1 1 d . . . . .
N1_1 N 0.38289(8) 0.33629(15) 0.47878(9) 0.0182(3) Uani 1 1 d . . . . .
C2_1 C 0.42924(10) 0.3347(2) 0.41881(12) 0.0218(3) Uani 1 1 d . . . . .
N2_1 N 0.33521(8) 0.53091(15) 0.37726(9) 0.0182(3) Uani 1 1 d . . . . .
C3_1 C 0.39948(10) 0.4573(2) 0.35529(11) 0.0214(3) Uani 1 1 d . . . . .
C4_1 C 0.39448(10) 0.21804(19) 0.55571(12) 0.0240(3) Uani 1 1 d . . . . .
H4A_1 H 0.456129 0.211231 0.601012 0.036 Uiso 1 1 calc R U . . .
H4B_1 H 0.374364 0.114096 0.524395 0.036 Uiso 1 1 calc R U . . .
H4C_1 H 0.360747 0.249173 0.593504 0.036 Uiso 1 1 calc R U . . .
C5_1 C 0.49738(11) 0.2133(2) 0.43025(14) 0.0307(4) Uani 1 1 d . . . . .
H5A_1 H 0.524560 0.238106 0.384434 0.046 Uiso 1 1 calc R U . . .
H5B_1 H 0.470660 0.107456 0.414677 0.046 Uiso 1 1 calc R U . . .
H5C_1 H 0.541591 0.214543 0.499139 0.046 Uiso 1 1 calc R U . . .
C6_1 C 0.42335(11) 0.5152(2) 0.27371(13) 0.0302(4) Uani 1 1 d . . . . .
H6A_1 H 0.438099 0.628566 0.283598 0.045 Uiso 1 1 calc R U . . .
H6B_1 H 0.374114 0.499906 0.209063 0.045 Uiso 1 1 calc R U . . .
H6C_1 H 0.473519 0.454988 0.274934 0.045 Uiso 1 1 calc R U . . .
C7_1 C 0.28731(11) 0.6702(2) 0.32381(12) 0.0251(4) Uani 1 1 d . . . . .
H7A_1 H 0.261995 0.648694 0.251869 0.038 Uiso 1 1 calc R U . . .
H7B_1 H 0.326825 0.761361 0.338221 0.038 Uiso 1 1 calc R U . . .
H7C_1 H 0.240831 0.694262 0.345344 0.038 Uiso 1 1 calc R U . . .
Cr1_2 Cr 0.24411(2) 0.52342(3) 0.52358(2) 0.01439(8) Uani 1 1 d . . . . .
C2_2 C 0.27111(10) 0.7352(2) 0.53360(11) 0.0202(3) Uani 1 1 d . . . . .
O2_2 O 0.28795(8) 0.87084(14) 0.54365(9) 0.0300(3) Uani 1 1 d . . . . .
O1_2 O 0.37794(7) 0.54492(15) 0.73455(8) 0.0288(3) Uani 1 1 d . . . . .
C1_2 C 0.32755(10) 0.53210(18) 0.65159(12) 0.0195(3) Uani 1 1 d . . . . .
C1_3 C 0.14901(9) 0.33109(19) 0.44776(11) 0.0185(3) Uani 1 1 d . . . . .
C2_3 C 0.11217(10) 0.47889(19) 0.40296(11) 0.0191(3) Uani 1 1 d . . . . .
C3_3 C 0.10368(9) 0.57710(19) 0.47762(11) 0.0189(3) Uani 1 1 d . . . . .
C4_3 C 0.13572(10) 0.49021(18) 0.56862(11) 0.0182(3) Uani 1 1 d . . . . .
C5_3 C 0.16379(9) 0.33760(18) 0.55040(11) 0.0176(3) Uani 1 1 d . . . . .
C6_3 C 0.16246(11) 0.1900(2) 0.39281(13) 0.0255(4) Uani 1 1 d . . . . .
H6A_3 H 0.106749 0.136418 0.356260 0.038 Uiso 1 1 calc R U . . .
H6B_3 H 0.203192 0.115618 0.440715 0.038 Uiso 1 1 calc R U . . .
H6C_3 H 0.186213 0.225866 0.345604 0.038 Uiso 1 1 calc R U . . .
C7_3 C 0.08178(11) 0.5170(2) 0.29374(12) 0.0276(4) Uani 1 1 d . . . . .
H7A_3 H 0.025836 0.464822 0.256151 0.041 Uiso 1 1 calc R U . . .
H7B_3 H 0.124640 0.478458 0.269818 0.041 Uiso 1 1 calc R U . . .
H7C_3 H 0.075067 0.632468 0.284080 0.041 Uiso 1 1 calc R U . . .
C8_3 C 0.06399(11) 0.7403(2) 0.46262(14) 0.0273(4) Uani 1 1 d . . . . .
H8A_3 H 0.002656 0.731644 0.450847 0.041 Uiso 1 1 calc R U . . .
H8B_3 H 0.068591 0.790931 0.404845 0.041 Uiso 1 1 calc R U . . .
H8C_3 H 0.094813 0.804982 0.522380 0.041 Uiso 1 1 calc R U . . .
C9_3 C 0.13335(11) 0.5431(2) 0.66530(12) 0.0247(4) Uani 1 1 d . . . . .
H9A_3 H 0.082681 0.496285 0.671610 0.037 Uiso 1 1 calc R U . . .
H9B_3 H 0.129393 0.659523 0.666018 0.037 Uiso 1 1 calc R U . . .
H9C_3 H 0.186440 0.508100 0.721276 0.037 Uiso 1 1 calc R U . . .
C10_3 C 0.19510(11) 0.2034(2) 0.62457(12) 0.0244(4) Uani 1 1 d . . . . .
H10A_3 H 0.145223 0.151780 0.630156 0.037 Uiso 1 1 calc R U . . .
H10B_3 H 0.234144 0.245502 0.689896 0.037 Uiso 1 1 calc R U . . .
H10C_3 H 0.226336 0.125430 0.601977 0.037 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
C1_1 N1_1 1.362(2) . ?
C1_1 N2_1 1.362(2) . ?
C1_1 Cr1_2 2.0767(15) . ?
N1_1 C2_1 1.398(2) . ?
N1_1 C4_1 1.456(2) . ?
C2_1 C3_1 1.340(2) . ?
C2_1 C5_1 1.494(2) . ?
N2_1 C3_1 1.397(2) . ?
N2_1 C7_1 1.455(2) . ?
C3_1 C6_1 1.494(2) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
Cr1_2 C2_2 1.8264(17) . ?
Cr1_2 C1_2 1.8298(16) . ?
Cr1_2 C4_3 2.2041(15) . ?
Cr1_2 C5_3 2.2063(15) . ?
Cr1_2 C1_3 2.2266(15) . ?
Cr1_2 C3_3 2.2283(14) . ?
Cr1_2 C2_3 2.2357(15) . ?
C2_2 O2_2 1.169(2) . ?
O1_2 C1_2 1.170(2) . ?
C1_3 C2_3 1.423(2) . ?
C1_3 C5_3 1.424(2) . ?
C1_3 C6_3 1.502(2) . ?
C2_3 C3_3 1.425(2) . ?
C2_3 C7_3 1.504(2) . ?
C3_3 C4_3 1.420(2) . ?
C3_3 C8_3 1.502(2) . ?
C4_3 C5_3 1.429(2) . ?
C4_3 C9_3 1.504(2) . ?
C5_3 C10_3 1.504(2) . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 C1_1 N2_1 103.19(12) . . ?
N1_1 C1_1 Cr1_2 128.12(11) . . ?
N2_1 C1_1 Cr1_2 128.64(11) . . ?
C1_1 N1_1 C2_1 111.87(13) . . ?
C1_1 N1_1 C4_1 124.68(13) . . ?
C2_1 N1_1 C4_1 123.43(13) . . ?
C3_1 C2_1 N1_1 106.52(13) . . ?
C3_1 C2_1 C5_1 130.81(15) . . ?
N1_1 C2_1 C5_1 122.67(15) . . ?
C1_1 N2_1 C3_1 111.92(13) . . ?
C1_1 N2_1 C7_1 125.13(13) . . ?
C3_1 N2_1 C7_1 122.94(13) . . ?
C2_1 C3_1 N2_1 106.50(13) . . ?
C2_1 C3_1 C6_1 131.34(15) . . ?
N2_1 C3_1 C6_1 122.15(15) . . ?
N1_1 C4_1 H4A_1 109.5 . . ?
N1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
N1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C2_1 C5_1 H5A_1 109.5 . . ?
C2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C3_1 C6_1 H6A_1 109.5 . . ?
C3_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C3_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
N2_1 C7_1 H7A_1 109.5 . . ?
N2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
N2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C2_2 Cr1_2 C1_2 79.46(7) . . ?
C2_2 Cr1_2 C1_1 95.92(6) . . ?
C1_2 Cr1_2 C1_1 97.41(6) . . ?
C2_2 Cr1_2 C4_3 108.03(6) . . ?
C1_2 Cr1_2 C4_3 94.62(6) . . ?
C1_1 Cr1_2 C4_3 154.81(6) . . ?
C2_2 Cr1_2 C5_3 145.64(6) . . ?
C1_2 Cr1_2 C5_3 96.61(6) . . ?
C1_1 Cr1_2 C5_3 118.40(6) . . ?
C4_3 Cr1_2 C5_3 37.82(6) . . ?
C2_2 Cr1_2 C1_3 148.35(6) . . ?
C1_2 Cr1_2 C1_3 129.45(6) . . ?
C1_1 Cr1_2 C1_3 92.77(6) . . ?
C4_3 Cr1_2 C1_3 62.69(6) . . ?
C5_3 Cr1_2 C1_3 37.48(6) . . ?
C2_2 Cr1_2 C3_3 91.53(6) . . ?
C1_2 Cr1_2 C3_3 125.28(6) . . ?
C1_1 Cr1_2 C3_3 137.30(6) . . ?
C4_3 Cr1_2 C3_3 37.37(6) . . ?
C5_3 Cr1_2 C3_3 62.72(6) . . ?
C1_3 Cr1_2 C3_3 62.37(6) . . ?
C2_2 Cr1_2 C2_3 111.17(6) . . ?
C1_2 Cr1_2 C2_3 156.46(6) . . ?
C1_1 Cr1_2 C2_3 102.09(6) . . ?
C4_3 Cr1_2 C2_3 62.40(6) . . ?
C5_3 Cr1_2 C2_3 62.46(6) . . ?
C1_3 Cr1_2 C2_3 37.18(6) . . ?
C3_3 Cr1_2 C2_3 37.24(6) . . ?
O2_2 C2_2 Cr1_2 177.21(14) . . ?
O1_2 C1_2 Cr1_2 175.85(13) . . ?
C2_3 C1_3 C5_3 108.01(13) . . ?
C2_3 C1_3 C6_3 125.00(14) . . ?
C5_3 C1_3 C6_3 126.82(14) . . ?
C2_3 C1_3 Cr1_2 71.75(9) . . ?
C5_3 C1_3 Cr1_2 70.49(8) . . ?
C6_3 C1_3 Cr1_2 127.13(10) . . ?
C1_3 C2_3 C3_3 108.18(13) . . ?
C1_3 C2_3 C7_3 124.86(14) . . ?
C3_3 C2_3 C7_3 126.81(15) . . ?
C1_3 C2_3 Cr1_2 71.06(8) . . ?
C3_3 C2_3 Cr1_2 71.10(8) . . ?
C7_3 C2_3 Cr1_2 127.00(11) . . ?
C4_3 C3_3 C2_3 107.86(14) . . ?
C4_3 C3_3 C8_3 125.56(14) . . ?
C2_3 C3_3 C8_3 126.52(14) . . ?
C4_3 C3_3 Cr1_2 70.39(8) . . ?
C2_3 C3_3 Cr1_2 71.66(8) . . ?
C8_3 C3_3 Cr1_2 125.75(11) . . ?
C3_3 C4_3 C5_3 108.18(13) . . ?
C3_3 C4_3 C9_3 126.08(14) . . ?
C5_3 C4_3 C9_3 125.54(14) . . ?
C3_3 C4_3 Cr1_2 72.24(8) . . ?
C5_3 C4_3 Cr1_2 71.17(8) . . ?
C9_3 C4_3 Cr1_2 126.38(11) . . ?
C1_3 C5_3 C4_3 107.77(13) . . ?
C1_3 C5_3 C10_3 126.45(14) . . ?
C4_3 C5_3 C10_3 125.54(14) . . ?
C1_3 C5_3 Cr1_2 72.04(8) . . ?
C4_3 C5_3 Cr1_2 71.01(8) . . ?
C10_3 C5_3 Cr1_2 126.88(10) . . ?
C1_3 C6_3 H6A_3 109.5 . . ?
C1_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C1_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C2_3 C7_3 H7A_3 109.5 . . ?
C2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C3_3 C8_3 H8A_3 109.5 . . ?
C3_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C3_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C4_3 C9_3 H9A_3 109.5 . . ?
C4_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C4_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C5_3 C10_3 H10A_3 109.5 . . ?
C5_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C5_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?

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
N2_1 C1_1 N1_1 C2_1 0.95(16) . . . . ?
Cr1_2 C1_1 N1_1 C2_1 -176.64(11) . . . . ?
N2_1 C1_1 N1_1 C4_1 -177.47(13) . . . . ?
Cr1_2 C1_1 N1_1 C4_1 4.9(2) . . . . ?
C1_1 N1_1 C2_1 C3_1 -0.42(17) . . . . ?
C4_1 N1_1 C2_1 C3_1 178.02(13) . . . . ?
C1_1 N1_1 C2_1 C5_1 179.70(14) . . . . ?
C4_1 N1_1 C2_1 C5_1 -1.9(2) . . . . ?
N1_1 C1_1 N2_1 C3_1 -1.14(16) . . . . ?
Cr1_2 C1_1 N2_1 C3_1 176.43(11) . . . . ?
N1_1 C1_1 N2_1 C7_1 179.95(13) . . . . ?
Cr1_2 C1_1 N2_1 C7_1 -2.5(2) . . . . ?
N1_1 C2_1 C3_1 N2_1 -0.29(16) . . . . ?
C5_1 C2_1 C3_1 N2_1 179.57(16) . . . . ?
N1_1 C2_1 C3_1 C6_1 -179.58(16) . . . . ?
C5_1 C2_1 C3_1 C6_1 0.3(3) . . . . ?
C1_1 N2_1 C3_1 C2_1 0.93(17) . . . . ?
C7_1 N2_1 C3_1 C2_1 179.86(14) . . . . ?
C1_1 N2_1 C3_1 C6_1 -179.70(14) . . . . ?
C7_1 N2_1 C3_1 C6_1 -0.8(2) . . . . ?
C5_3 C1_3 C2_3 C3_3 -0.24(16) . . . . ?
C6_3 C1_3 C2_3 C3_3 175.21(14) . . . . ?
Cr1_2 C1_3 C2_3 C3_3 -61.75(10) . . . . ?
C5_3 C1_3 C2_3 C7_3 -176.05(14) . . . . ?
C6_3 C1_3 C2_3 C7_3 -0.6(2) . . . . ?
Cr1_2 C1_3 C2_3 C7_3 122.44(15) . . . . ?
C5_3 C1_3 C2_3 Cr1_2 61.51(10) . . . . ?
C6_3 C1_3 C2_3 Cr1_2 -123.03(15) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.30(17) . . . . ?
C7_3 C2_3 C3_3 C4_3 176.01(15) . . . . ?
Cr1_2 C2_3 C3_3 C4_3 -61.43(10) . . . . ?
C1_3 C2_3 C3_3 C8_3 -176.90(14) . . . . ?
C7_3 C2_3 C3_3 C8_3 -1.2(3) . . . . ?
Cr1_2 C2_3 C3_3 C8_3 121.36(15) . . . . ?
C1_3 C2_3 C3_3 Cr1_2 61.73(10) . . . . ?
C7_3 C2_3 C3_3 Cr1_2 -122.56(16) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.25(17) . . . . ?
C8_3 C3_3 C4_3 C5_3 176.99(14) . . . . ?
Cr1_2 C3_3 C4_3 C5_3 -62.49(10) . . . . ?
C2_3 C3_3 C4_3 C9_3 -175.26(14) . . . . ?
C8_3 C3_3 C4_3 C9_3 2.0(2) . . . . ?
Cr1_2 C3_3 C4_3 C9_3 122.50(15) . . . . ?
C2_3 C3_3 C4_3 Cr1_2 62.24(10) . . . . ?
C8_3 C3_3 C4_3 Cr1_2 -120.52(15) . . . . ?
C2_3 C1_3 C5_3 C4_3 0.09(16) . . . . ?
C6_3 C1_3 C5_3 C4_3 -175.26(14) . . . . ?
Cr1_2 C1_3 C5_3 C4_3 62.41(10) . . . . ?
C2_3 C1_3 C5_3 C10_3 174.66(14) . . . . ?
C6_3 C1_3 C5_3 C10_3 -0.7(2) . . . . ?
Cr1_2 C1_3 C5_3 C10_3 -123.02(15) . . . . ?
C2_3 C1_3 C5_3 Cr1_2 -62.32(10) . . . . ?
C6_3 C1_3 C5_3 Cr1_2 122.33(15) . . . . ?
C3_3 C4_3 C5_3 C1_3 0.10(16) . . . . ?
C9_3 C4_3 C5_3 C1_3 175.14(14) . . . . ?
Cr1_2 C4_3 C5_3 C1_3 -63.08(10) . . . . ?
C3_3 C4_3 C5_3 C10_3 -174.53(14) . . . . ?
C9_3 C4_3 C5_3 C10_3 0.5(2) . . . . ?
Cr1_2 C4_3 C5_3 C10_3 122.29(15) . . . . ?
C3_3 C4_3 C5_3 Cr1_2 63.18(10) . . . . ?
C9_3 C4_3 C5_3 Cr1_2 -121.78(15) . . . . ?

_refine_diff_density_max         0.245
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_compound_11
_database_code_depnum_ccdc_archive 'CCDC 2279742'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H46 Cr N2'
_chemical_formula_sum            'C37 H46 Cr N2'
_chemical_formula_weight         570.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.9514(2)
_cell_length_b                   10.4567(2)
_cell_length_c                   16.9742(2)
_cell_angle_alpha                100.5140(10)
_cell_angle_beta                 96.1890(10)
_cell_angle_gamma                111.365(2)
_cell_volume                     1587.74(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(3)
_cell_measurement_reflns_used    19371
_cell_measurement_theta_min      2.7030
_cell_measurement_theta_max      77.1160

_exptl_crystal_description       block
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.149
_shelx_estimated_absorpt_T_min   0.483
_shelx_estimated_absorpt_T_max   0.633
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_T_max  1.000


_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000

_diffrn_reflns_number            32289
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.697
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6246
_reflns_number_gt                6011
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0319P)²+0.7939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6246
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
C1_1 C 0.91422(17) 0.26109(18) 0.15384(11) 0.0296(3) Uani 1 1 d . . . . .
H1_1 H 0.895127 0.219628 0.093790 0.036 Uiso 1 1 calc R U . . .
C2_1 C 0.86162(17) 0.18717(17) 0.21378(11) 0.0312(4) Uani 1 1 d . . . . .
H2_1 H 0.797520 0.084337 0.203020 0.037 Uiso 1 1 calc R U . . .
C3_1 C 0.93055(18) 0.27866(19) 0.29123(11) 0.0320(4) Uani 1 1 d . . . . .
H3_1 H 0.918027 0.255350 0.342233 0.038 Uiso 1 1 calc R U . . .
C4_1 C 1.02083(17) 0.41009(18) 0.28004(10) 0.0296(3) Uani 1 1 d . . . . .
H4_1 H 1.078950 0.491877 0.322055 0.035 Uiso 1 1 calc R U . . .
C5_1 C 1.01013(16) 0.39943(18) 0.19530(10) 0.0277(3) Uani 1 1 d . . . . .
H5_1 H 1.071215 0.473385 0.169399 0.033 Uiso 1 1 calc R U . . .
N1_2 N 0.81299(13) 0.57478(12) 0.22474(7) 0.0202(2) Uani 1 1 d . . . . .
C2_2 C 0.86444(16) 0.78420(16) 0.16657(9) 0.0232(3) Uani 1 1 d . . . . .
H2_2 H 0.854535 0.838156 0.215398 0.028 Uiso 1 1 calc R U . . .
C3_2 C 0.89762(17) 0.84677(17) 0.10191(10) 0.0270(3) Uani 1 1 d . . . . .
H3_2 H 0.912167 0.943247 0.107735 0.032 Uiso 1 1 calc R U . . .
C4_2 C 0.90994(17) 0.77091(18) 0.02883(10) 0.0287(3) Uani 1 1 d . . . . .
H4_2 H 0.935354 0.814972 -0.014720 0.034 Uiso 1 1 calc R U . . .
C5_2 C 0.88421(17) 0.62924(18) 0.02101(9) 0.0280(3) Uani 1 1 d . . . . .
H5_2 H 0.888922 0.574940 -0.029204 0.034 Uiso 1 1 calc R U . . .
C6_2 C 0.85168(16) 0.56542(17) 0.08535(9) 0.0246(3) Uani 1 1 d . . . . .
H6_2 H 0.833441 0.467884 0.077986 0.030 Uiso 1 1 calc R U . . .
C7_2 C 0.85054(16) 0.65666(15) 0.30517(9) 0.0208(3) Uani 1 1 d . . . . .
C8_2 C 0.75797(17) 0.61571(15) 0.36052(9) 0.0234(3) Uani 1 1 d . . . . .
H8_2 H 0.666831 0.536650 0.341870 0.028 Uiso 1 1 calc R U . . .
C9_2 C 0.79643(19) 0.68810(17) 0.44201(10) 0.0281(3) Uani 1 1 d . . . . .
H9_2 H 0.732039 0.656849 0.478287 0.034 Uiso 1 1 calc R U . . .
C10_2 C 0.9270(2) 0.80497(17) 0.47121(10) 0.0315(4) Uani 1 1 d . . . . .
H10_2 H 0.952691 0.854998 0.526900 0.038 Uiso 1 1 calc R U . . .
C11_2 C 1.01987(19) 0.84740(17) 0.41675(10) 0.0303(3) Uani 1 1 d . . . . .
H11_2 H 1.109533 0.928178 0.435548 0.036 Uiso 1 1 calc R U . . .
C12_2 C 0.98401(17) 0.77424(16) 0.33598(10) 0.0250(3) Uani 1 1 d . . . . .
H12_2 H 1.050762 0.803898 0.300581 0.030 Uiso 1 1 calc R U . . .
C1_2 C 0.84505(15) 0.64186(15) 0.16138(9) 0.0206(3) Uani 1 1 d . . . . .
C1_3 C 0.55074(15) 0.29436(14) 0.22442(8) 0.0178(3) Uani 1 1 d . . . . .
N1_3 N 0.47866(12) 0.20837(12) 0.26704(7) 0.0173(2) Uani 1 1 d . . . . .
C2_3 C 0.43968(15) 0.33532(15) 0.17522(9) 0.0208(3) Uani 1 1 d . . . . .
C3_3 C 0.28929(15) 0.24127(15) 0.19137(9) 0.0224(3) Uani 1 1 d . . . . .
H3A_3 H 0.224233 0.293690 0.196238 0.027 Uiso 1 1 calc R U . . .
H3AB_3 H 0.240310 0.155189 0.146388 0.027 Uiso 1 1 calc R U . . .
C4_3 C 0.32327(15) 0.20231(15) 0.27143(9) 0.0215(3) Uani 1 1 d . . . . .
C5_3 C 0.45197(17) 0.29390(18) 0.08544(10) 0.0288(3) Uani 1 1 d . . . . .
H5A_3 H 0.374775 0.305964 0.050335 0.043 Uiso 1 1 calc R U . . .
H5B_3 H 0.440485 0.194847 0.071446 0.043 Uiso 1 1 calc R U . . .
H5C_3 H 0.548498 0.354488 0.077287 0.043 Uiso 1 1 calc R U . . .
C6_3 C 0.46387(17) 0.49239(16) 0.19582(11) 0.0281(3) Uani 1 1 d . . . . .
H6A_3 H 0.562762 0.549722 0.189074 0.042 Uiso 1 1 calc R U . . .
H6B_3 H 0.453531 0.520509 0.252422 0.042 Uiso 1 1 calc R U . . .
H6C_3 H 0.390756 0.507107 0.159098 0.042 Uiso 1 1 calc R U . . .
C7_3 C 0.21684(16) 0.05901(17) 0.27781(11) 0.0292(3) Uani 1 1 d . . . . .
H7A_3 H 0.122545 0.064138 0.285437 0.044 Uiso 1 1 calc R U . . .
H7B_3 H 0.257338 0.032423 0.324476 0.044 Uiso 1 1 calc R U . . .
H7C_3 H 0.201944 -0.011992 0.227636 0.044 Uiso 1 1 calc R U . . .
C8_3 C 0.33171(17) 0.31401(17) 0.34611(10) 0.0265(3) Uani 1 1 d . . . . .
H8A_3 H 0.408415 0.405168 0.346194 0.040 Uiso 1 1 calc R U . . .
H8B_3 H 0.355294 0.285347 0.395913 0.040 Uiso 1 1 calc R U . . .
H8C_3 H 0.236837 0.323016 0.344044 0.040 Uiso 1 1 calc R U . . .
C1_4 C 0.53581(15) 0.11558(15) 0.30074(9) 0.0194(3) Uani 1 1 d . . . . .
C2_4 C 0.50852(16) -0.01587(15) 0.24793(9) 0.0217(3) Uani 1 1 d . . . . .
C3_4 C 0.57089(17) -0.10290(16) 0.27629(10) 0.0263(3) Uani 1 1 d . . . . .
H3_4 H 0.555496 -0.191200 0.241550 0.032 Uiso 1 1 calc R U . . .
C4_4 C 0.65417(18) -0.06335(17) 0.35350(10) 0.0286(3) Uani 1 1 d . . . . .
H4_4 H 0.697646 -0.122990 0.371133 0.034 Uiso 1 1 calc R U . . .
C5_4 C 0.67447(17) 0.06342(16) 0.40541(10) 0.0259(3) Uani 1 1 d . . . . .
H5_4 H 0.729243 0.088166 0.459242 0.031 Uiso 1 1 calc R U . . .
C6_4 C 0.61619(16) 0.15610(15) 0.38049(9) 0.0210(3) Uani 1 1 d . . . . .
C7_4 C 0.41609(17) -0.06796(16) 0.16213(10) 0.0266(3) Uani 1 1 d . . . . .
H7_4 H 0.368369 -0.000606 0.154776 0.032 Uiso 1 1 calc R U . . .
C8_4 C 0.5100(2) -0.0702(2) 0.09654(10) 0.0366(4) Uani 1 1 d . . . . .
H8A_4 H 0.446303 -0.107863 0.042453 0.055 Uiso 1 1 calc R U . . .
H8B_4 H 0.563687 -0.130266 0.104749 0.055 Uiso 1 1 calc R U . . .
H8C_4 H 0.580118 0.026219 0.100431 0.055 Uiso 1 1 calc R U . . .
C9_4 C 0.2933(2) -0.21546(17) 0.15000(13) 0.0396(4) Uani 1 1 d . . . . .
H9A_4 H 0.224284 -0.237555 0.098900 0.059 Uiso 1 1 calc R U . . .
H9B_4 H 0.241031 -0.216383 0.195759 0.059 Uiso 1 1 calc R U . . .
H9C_4 H 0.336505 -0.286335 0.147620 0.059 Uiso 1 1 calc R U . . .
C10_4 C 0.64103(17) 0.29160(16) 0.44234(9) 0.0238(3) Uani 1 1 d . . . . .
H10_4 H 0.600600 0.349485 0.414092 0.029 Uiso 1 1 calc R U . . .
C11_4 C 0.80358(18) 0.38098(17) 0.47873(10) 0.0300(3) Uani 1 1 d . . . . .
H11A_4 H 0.855403 0.412381 0.435431 0.045 Uiso 1 1 calc R U . . .
H11B_4 H 0.846943 0.324129 0.503806 0.045 Uiso 1 1 calc R U . . .
H11C_4 H 0.812449 0.463647 0.520253 0.045 Uiso 1 1 calc R U . . .
C12_4 C 0.5563(2) 0.2550(2) 0.51138(10) 0.0355(4) Uani 1 1 d . . . . .
H12A_4 H 0.453174 0.194233 0.487835 0.053 Uiso 1 1 calc R U . . .
H12B_4 H 0.561936 0.342272 0.547351 0.053 Uiso 1 1 calc R U . . .
H12C_4 H 0.599856 0.205265 0.542886 0.053 Uiso 1 1 calc R U . . .
Cr1_5 Cr 0.78004(2) 0.37087(2) 0.22211(2) 0.01820(7) Uani 1 1 d . . . . .


_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
C1_1 C5_1 1.406(2) . ?
C1_1 C2_1 1.419(2) . ?
C1_1 Cr1_5 2.3256(15) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.408(3) . ?
C2_1 Cr1_5 2.3303(15) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C4_1 1.402(2) . ?
C3_1 Cr1_5 2.3740(16) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.412(2) . ?
C4_1 Cr1_5 2.3464(15) . ?
C4_1 H4_1 0.9500 . ?
C5_1 Cr1_5 2.3054(14) . ?
C5_1 H5_1 1.0000 . ?
N1_2 C1_2 1.3916(18) . ?
N1_2 C7_2 1.4025(19) . ?
N1_2 Cr1_5 2.0269(12) . ?
C2_2 C3_2 1.387(2) . ?
C2_2 C1_2 1.414(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.388(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.386(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.388(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C1_2 1.410(2) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.400(2) . ?
C7_2 C12_2 1.405(2) . ?
C8_2 C9_2 1.388(2) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.382(2) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.393(2) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.380(2) . ?
C11_2 H11_2 0.9500 . ?
C12_2 H12_2 0.9500 . ?
C1_3 N1_3 1.3136(18) . ?
C1_3 C2_3 1.5424(19) . ?
C1_3 Cr1_5 2.1329(14) . ?
N1_3 C1_4 1.4583(18) . ?
N1_3 C4_3 1.5349(17) . ?
C2_3 C6_3 1.537(2) . ?
C2_3 C5_3 1.537(2) . ?
C2_3 C3_3 1.548(2) . ?
C3_3 C4_3 1.526(2) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 C7_3 1.519(2) . ?
C4_3 C8_3 1.531(2) . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C1_4 C6_4 1.401(2) . ?
C1_4 C2_4 1.412(2) . ?
C2_4 C3_4 1.397(2) . ?
C2_4 C7_4 1.523(2) . ?
C3_4 C4_4 1.376(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.384(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.400(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C10_4 1.522(2) . ?
C7_4 C8_4 1.531(2) . ?
C7_4 C9_4 1.540(2) . ?
C7_4 H7_4 1.0000 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 C11_4 1.531(2) . ?
C10_4 C12_4 1.540(2) . ?
C10_4 H10_4 1.0000 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 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
C5_1 C1_1 C2_1 107.24(15) . . ?
C5_1 C1_1 Cr1_5 71.55(8) . . ?
C2_1 C1_1 Cr1_5 72.44(8) . . ?
C5_1 C1_1 H1_1 126.2 . . ?
C2_1 C1_1 H1_1 126.2 . . ?
Cr1_5 C1_1 H1_1 126.2 . . ?
C3_1 C2_1 C1_1 108.12(15) . . ?
C3_1 C2_1 Cr1_5 74.29(9) . . ?
C1_1 C2_1 Cr1_5 72.07(9) . . ?
C3_1 C2_1 H2_1 125.7 . . ?
C1_1 C2_1 H2_1 125.7 . . ?
Cr1_5 C2_1 H2_1 125.7 . . ?
C4_1 C3_1 C2_1 108.16(15) . . ?
C4_1 C3_1 Cr1_5 71.66(9) . . ?
C2_1 C3_1 Cr1_5 70.90(9) . . ?
C4_1 C3_1 H3_1 125.9 . . ?
C2_1 C3_1 H3_1 125.9 . . ?
Cr1_5 C3_1 H3_1 123.2 . . ?
C3_1 C4_1 C5_1 107.90(15) . . ?
C3_1 C4_1 Cr1_5 73.81(9) . . ?
C5_1 C4_1 Cr1_5 70.75(8) . . ?
C3_1 C4_1 H4_1 126.0 . . ?
C5_1 C4_1 H4_1 126.0 . . ?
Cr1_5 C4_1 H4_1 121.1 . . ?
C1_1 C5_1 C4_1 108.51(14) . . ?
C1_1 C5_1 Cr1_5 73.11(8) . . ?
C4_1 C5_1 Cr1_5 73.93(8) . . ?
C1_1 C5_1 H5_1 125.5 . . ?
C4_1 C5_1 H5_1 125.5 . . ?
Cr1_5 C5_1 H5_1 125.5 . . ?
C1_2 N1_2 C7_2 119.26(12) . . ?
C1_2 N1_2 Cr1_5 126.30(10) . . ?
C7_2 N1_2 Cr1_5 111.21(9) . . ?
C3_2 C2_2 C1_2 121.44(14) . . ?
C3_2 C2_2 H2_2 119.3 . . ?
C1_2 C2_2 H2_2 119.3 . . ?
C2_2 C3_2 C4_2 121.17(15) . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C5_2 C4_2 C3_2 118.34(14) . . ?
C5_2 C4_2 H4_2 120.8 . . ?
C3_2 C4_2 H4_2 120.8 . . ?
C4_2 C5_2 C6_2 121.09(15) . . ?
C4_2 C5_2 H5_2 119.5 . . ?
C6_2 C5_2 H5_2 119.5 . . ?
C5_2 C6_2 C1_2 121.61(14) . . ?
C5_2 C6_2 H6_2 119.2 . . ?
C1_2 C6_2 H6_2 119.2 . . ?
C8_2 C7_2 N1_2 119.77(13) . . ?
C8_2 C7_2 C12_2 116.93(14) . . ?
N1_2 C7_2 C12_2 123.12(13) . . ?
C9_2 C8_2 C7_2 121.44(15) . . ?
C9_2 C8_2 H8_2 119.3 . . ?
C7_2 C8_2 H8_2 119.3 . . ?
C10_2 C9_2 C8_2 121.01(15) . . ?
C10_2 C9_2 H9_2 119.5 . . ?
C8_2 C9_2 H9_2 119.5 . . ?
C9_2 C10_2 C11_2 118.18(15) . . ?
C9_2 C10_2 H10_2 120.9 . . ?
C11_2 C10_2 H10_2 120.9 . . ?
C12_2 C11_2 C10_2 121.21(15) . . ?
C12_2 C11_2 H11_2 119.4 . . ?
C10_2 C11_2 H11_2 119.4 . . ?
C11_2 C12_2 C7_2 121.19(14) . . ?
C11_2 C12_2 H12_2 119.4 . . ?
C7_2 C12_2 H12_2 119.4 . . ?
N1_2 C1_2 C6_2 120.11(13) . . ?
N1_2 C1_2 C2_2 123.59(13) . . ?
C6_2 C1_2 C2_2 116.21(13) . . ?
N1_3 C1_3 C2_3 107.78(11) . . ?
N1_3 C1_3 Cr1_5 127.90(10) . . ?
C2_3 C1_3 Cr1_5 124.32(9) . . ?
C1_3 N1_3 C1_4 122.63(11) . . ?
C1_3 N1_3 C4_3 114.74(11) . . ?
C1_4 N1_3 C4_3 122.36(11) . . ?
C6_3 C2_3 C5_3 108.01(12) . . ?
C6_3 C2_3 C1_3 116.44(12) . . ?
C5_3 C2_3 C1_3 105.69(11) . . ?
C6_3 C2_3 C3_3 111.40(12) . . ?
C5_3 C2_3 C3_3 111.41(12) . . ?
C1_3 C2_3 C3_3 103.76(11) . . ?
C4_3 C3_3 C2_3 105.71(11) . . ?
C4_3 C3_3 H3A_3 110.6 . . ?
C2_3 C3_3 H3A_3 110.6 . . ?
C4_3 C3_3 H3AB_3 110.6 . . ?
C2_3 C3_3 H3AB_3 110.6 . . ?
H3A_3 C3_3 H3AB_3 108.7 . . ?
C7_3 C4_3 C3_3 114.40(13) . . ?
C7_3 C4_3 C8_3 108.50(13) . . ?
C3_3 C4_3 C8_3 112.39(12) . . ?
C7_3 C4_3 N1_3 113.26(12) . . ?
C3_3 C4_3 N1_3 99.15(11) . . ?
C8_3 C4_3 N1_3 108.87(11) . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C2_3 C6_3 H6A_3 109.5 . . ?
C2_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C2_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C6_4 C1_4 C2_4 121.91(13) . . ?
C6_4 C1_4 N1_3 121.80(12) . . ?
C2_4 C1_4 N1_3 116.28(13) . . ?
C3_4 C2_4 C1_4 117.72(14) . . ?
C3_4 C2_4 C7_4 118.24(13) . . ?
C1_4 C2_4 C7_4 124.04(13) . . ?
C4_4 C3_4 C2_4 121.37(14) . . ?
C4_4 C3_4 H3_4 119.3 . . ?
C2_4 C3_4 H3_4 119.3 . . ?
C3_4 C4_4 C5_4 119.89(14) . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C4_4 C5_4 C6_4 121.57(15) . . ?
C4_4 C5_4 H5_4 119.2 . . ?
C6_4 C5_4 H5_4 119.2 . . ?
C5_4 C6_4 C1_4 117.46(14) . . ?
C5_4 C6_4 C10_4 117.93(13) . . ?
C1_4 C6_4 C10_4 124.59(13) . . ?
C2_4 C7_4 C8_4 111.94(13) . . ?
C2_4 C7_4 C9_4 111.56(14) . . ?
C8_4 C7_4 C9_4 109.89(14) . . ?
C2_4 C7_4 H7_4 107.8 . . ?
C8_4 C7_4 H7_4 107.8 . . ?
C9_4 C7_4 H7_4 107.8 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_4 C10_4 C11_4 113.13(12) . . ?
C6_4 C10_4 C12_4 109.54(13) . . ?
C11_4 C10_4 C12_4 109.58(13) . . ?
C6_4 C10_4 H10_4 108.2 . . ?
C11_4 C10_4 H10_4 108.2 . . ?
C12_4 C10_4 H10_4 108.2 . . ?
C10_4 C11_4 H11A_4 109.5 . . ?
C10_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C10_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C10_4 C12_4 H12A_4 109.5 . . ?
C10_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C10_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
N1_2 Cr1_5 C1_3 97.76(5) . . ?
N1_2 Cr1_5 C5_1 93.28(5) . . ?
C1_3 Cr1_5 C5_1 165.30(6) . . ?
N1_2 Cr1_5 C1_1 121.56(5) . . ?
C1_3 Cr1_5 C1_1 130.03(6) . . ?
C5_1 Cr1_5 C1_1 35.34(6) . . ?
N1_2 Cr1_5 C2_1 151.86(5) . . ?
C1_3 Cr1_5 C2_1 110.32(5) . . ?
C5_1 Cr1_5 C2_1 58.76(6) . . ?
C1_1 Cr1_5 C2_1 35.49(6) . . ?
N1_2 Cr1_5 C4_1 97.72(5) . . ?
C1_3 Cr1_5 C4_1 150.26(6) . . ?
C5_1 Cr1_5 C4_1 35.32(6) . . ?
C1_1 Cr1_5 C4_1 58.61(6) . . ?
C2_1 Cr1_5 C4_1 58.22(6) . . ?
N1_2 Cr1_5 C3_1 129.46(6) . . ?
C1_3 Cr1_5 C3_1 119.64(6) . . ?
C5_1 Cr1_5 C3_1 58.14(6) . . ?
C1_1 Cr1_5 C3_1 58.28(6) . . ?
C2_1 Cr1_5 C3_1 34.82(6) . . ?
C4_1 Cr1_5 C3_1 34.54(6) . . ?

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_1 C1_1 C2_1 C3_1 -2.56(17) . . . . ?
Cr1_5 C1_1 C2_1 C3_1 -66.08(11) . . . . ?
C5_1 C1_1 C2_1 Cr1_5 63.52(10) . . . . ?
C1_1 C2_1 C3_1 C4_1 2.28(17) . . . . ?
Cr1_5 C2_1 C3_1 C4_1 -62.35(11) . . . . ?
C1_1 C2_1 C3_1 Cr1_5 64.62(11) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.10(17) . . . . ?
Cr1_5 C3_1 C4_1 C5_1 -62.97(10) . . . . ?
C2_1 C3_1 C4_1 Cr1_5 61.86(11) . . . . ?
C2_1 C1_1 C5_1 C4_1 1.89(17) . . . . ?
Cr1_5 C1_1 C5_1 C4_1 66.00(10) . . . . ?
C2_1 C1_1 C5_1 Cr1_5 -64.11(10) . . . . ?
C3_1 C4_1 C5_1 C1_1 -0.50(17) . . . . ?
Cr1_5 C4_1 C5_1 C1_1 -65.46(10) . . . . ?
C3_1 C4_1 C5_1 Cr1_5 64.96(11) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.4(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.8(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -2.1(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.7(2) . . . . ?
C1_2 N1_2 C7_2 C8_2 143.74(14) . . . . ?
Cr1_5 N1_2 C7_2 C8_2 -55.32(15) . . . . ?
C1_2 N1_2 C7_2 C12_2 -41.3(2) . . . . ?
Cr1_5 N1_2 C7_2 C12_2 119.65(13) . . . . ?
N1_2 C7_2 C8_2 C9_2 175.31(13) . . . . ?
C12_2 C7_2 C8_2 C9_2 0.0(2) . . . . ?
C7_2 C8_2 C9_2 C10_2 1.0(2) . . . . ?
C8_2 C9_2 C10_2 C11_2 -0.7(2) . . . . ?
C9_2 C10_2 C11_2 C12_2 -0.8(2) . . . . ?
C10_2 C11_2 C12_2 C7_2 1.8(2) . . . . ?
C8_2 C7_2 C12_2 C11_2 -1.4(2) . . . . ?
N1_2 C7_2 C12_2 C11_2 -176.55(14) . . . . ?
C7_2 N1_2 C1_2 C6_2 160.30(13) . . . . ?
Cr1_5 N1_2 C1_2 C6_2 2.49(19) . . . . ?
C7_2 N1_2 C1_2 C2_2 -23.3(2) . . . . ?
Cr1_5 N1_2 C1_2 C2_2 178.89(10) . . . . ?
C5_2 C6_2 C1_2 N1_2 -179.62(14) . . . . ?
C5_2 C6_2 C1_2 C2_2 3.7(2) . . . . ?
C3_2 C2_2 C1_2 N1_2 179.41(14) . . . . ?
C3_2 C2_2 C1_2 C6_2 -4.1(2) . . . . ?
C2_3 C1_3 N1_3 C1_4 160.88(12) . . . . ?
Cr1_5 C1_3 N1_3 C1_4 -20.09(19) . . . . ?
C2_3 C1_3 N1_3 C4_3 -13.34(15) . . . . ?
Cr1_5 C1_3 N1_3 C4_3 165.69(10) . . . . ?
N1_3 C1_3 C2_3 C6_3 116.40(14) . . . . ?
Cr1_5 C1_3 C2_3 C6_3 -62.67(16) . . . . ?
N1_3 C1_3 C2_3 C5_3 -123.71(12) . . . . ?
Cr1_5 C1_3 C2_3 C5_3 57.22(14) . . . . ?
N1_3 C1_3 C2_3 C3_3 -6.38(15) . . . . ?
Cr1_5 C1_3 C2_3 C3_3 174.55(9) . . . . ?
C6_3 C2_3 C3_3 C4_3 -103.10(14) . . . . ?
C5_3 C2_3 C3_3 C4_3 136.20(12) . . . . ?
C1_3 C2_3 C3_3 C4_3 22.94(14) . . . . ?
C2_3 C3_3 C4_3 C7_3 -149.30(12) . . . . ?
C2_3 C3_3 C4_3 C8_3 86.38(14) . . . . ?
C2_3 C3_3 C4_3 N1_3 -28.49(13) . . . . ?
C1_3 N1_3 C4_3 C7_3 148.79(13) . . . . ?
C1_4 N1_3 C4_3 C7_3 -25.45(19) . . . . ?
C1_3 N1_3 C4_3 C3_3 27.15(15) . . . . ?
C1_4 N1_3 C4_3 C3_3 -147.09(12) . . . . ?
C1_3 N1_3 C4_3 C8_3 -90.41(15) . . . . ?
C1_4 N1_3 C4_3 C8_3 95.35(15) . . . . ?
C1_3 N1_3 C1_4 C6_4 93.61(17) . . . . ?
C4_3 N1_3 C1_4 C6_4 -92.61(16) . . . . ?
C1_3 N1_3 C1_4 C2_4 -84.98(16) . . . . ?
C4_3 N1_3 C1_4 C2_4 88.81(16) . . . . ?
C6_4 C1_4 C2_4 C3_4 -3.2(2) . . . . ?
N1_3 C1_4 C2_4 C3_4 175.43(12) . . . . ?
C6_4 C1_4 C2_4 C7_4 177.11(13) . . . . ?
N1_3 C1_4 C2_4 C7_4 -4.3(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.0(2) . . . . ?
C7_4 C2_4 C3_4 C4_4 -179.21(14) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.6(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 -2.2(2) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.2(2) . . . . ?
C4_4 C5_4 C6_4 C10_4 178.61(14) . . . . ?
C2_4 C1_4 C6_4 C5_4 2.6(2) . . . . ?
N1_3 C1_4 C6_4 C5_4 -175.95(12) . . . . ?
C2_4 C1_4 C6_4 C10_4 -175.78(13) . . . . ?
N1_3 C1_4 C6_4 C10_4 5.7(2) . . . . ?
C3_4 C2_4 C7_4 C8_4 -69.87(18) . . . . ?
C1_4 C2_4 C7_4 C8_4 109.86(16) . . . . ?
C3_4 C2_4 C7_4 C9_4 53.75(19) . . . . ?
C1_4 C2_4 C7_4 C9_4 -126.52(16) . . . . ?
C5_4 C6_4 C10_4 C11_4 55.51(18) . . . . ?
C1_4 C6_4 C10_4 C11_4 -126.16(15) . . . . ?
C5_4 C6_4 C10_4 C12_4 -67.05(17) . . . . ?
C1_4 C6_4 C10_4 C12_4 111.29(16) . . . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_compound_6
_database_code_depnum_ccdc_archive 'CCDC 2279741'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H41 Cl Cr N2, 2(C6 H6)'
_chemical_formula_sum            'C44 H53 Cl Cr N2'
_chemical_formula_weight         697.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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                   12.78010(10)
_cell_length_b                   21.8107(2)
_cell_length_c                   14.6278(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.9610(10)
_cell_angle_gamma                90
_cell_volume                     3973.52(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    19468
_cell_measurement_theta_min      3.1160
_cell_measurement_theta_max      73.6500

_exptl_crystal_description       block
_exptl_crystal_colour            'clear purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    3.209
_shelx_estimated_absorpt_T_min   0.526
_shelx_estimated_absorpt_T_max   0.680
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'PhotonJet R (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            41187
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.549
_diffrn_reflns_theta_max         72.128
_diffrn_reflns_theta_full        72.000
_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             7815
_reflns_number_gt                6944
_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       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0461P)²+1.1796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7815
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_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_1 Cr 0.75458(2) 0.64098(2) 0.53280(2) 0.02323(8) Uani 1 1 d . . . . .
Cl1_1 Cl 0.60902(3) 0.69395(2) 0.56162(2) 0.02842(9) Uani 1 1 d . . . . .
C1_2 C 0.93683(13) 0.64056(9) 0.60157(12) 0.0384(4) Uani 1 1 d . . . . .
H1_2 H 0.990326 0.672138 0.592524 0.046 Uiso 1 1 calc R U . . .
C2_2 C 0.90896(13) 0.58679(8) 0.54725(12) 0.0364(4) Uani 1 1 d . . . . .
H2_2 H 0.941205 0.573496 0.494177 0.044 Uiso 1 1 calc R U . . .
C3_2 C 0.84158(14) 0.55048(8) 0.59023(12) 0.0348(4) Uani 1 1 d . . . . .
H3_2 H 0.816336 0.507905 0.571834 0.042 Uiso 1 1 calc R U . . .
C4_2 C 0.82401(14) 0.58332(8) 0.66794(11) 0.0339(4) Uani 1 1 d . . . . .
H4_2 H 0.780005 0.570428 0.708763 0.041 Uiso 1 1 calc R U . . .
C5_2 C 0.88266(14) 0.63874(8) 0.67540(12) 0.0359(4) Uani 1 1 d . . . . .
H5_2 H 0.885087 0.669365 0.722012 0.043 Uiso 1 1 calc R U . . .
C1_3 C 0.71471(11) 0.65614(6) 0.38724(10) 0.0213(3) Uani 1 1 d . . . . .
N1_3 N 0.74771(9) 0.70338(5) 0.33947(8) 0.0220(2) Uani 1 1 d . . . . .
C2_3 C 0.69134(12) 0.70523(7) 0.24686(10) 0.0252(3) Uani 1 1 d . . . . .
H2_3 H 0.699647 0.734279 0.200613 0.030 Uiso 1 1 calc R U . . .
N2_3 N 0.63763(9) 0.62791(5) 0.32126(8) 0.0217(2) Uani 1 1 d . . . . .
C3_3 C 0.62242(12) 0.65770(7) 0.23539(10) 0.0257(3) Uani 1 1 d . . . . .
H3_3 H 0.572794 0.646629 0.179193 0.031 Uiso 1 1 calc R U . . .
C1_4 C 0.83913(12) 0.74217(7) 0.37856(10) 0.0245(3) Uani 1 1 d . . . . .
C2_4 C 0.82215(13) 0.79771(7) 0.42064(11) 0.0280(3) Uani 1 1 d . . . . .
C3_4 C 0.91269(14) 0.83315(8) 0.45861(12) 0.0364(4) Uani 1 1 d . . . . .
H3_4 H 0.904200 0.871158 0.487817 0.044 Uiso 1 1 calc R U . . .
C4_4 C 1.01436(14) 0.81363(9) 0.45422(13) 0.0404(4) Uani 1 1 d . . . . .
H4_4 H 1.074963 0.837998 0.481458 0.048 Uiso 1 1 calc R U . . .
C5_4 C 1.02879(13) 0.75903(8) 0.41062(12) 0.0352(4) Uani 1 1 d . . . . .
H5_4 H 1.099156 0.746534 0.407646 0.042 Uiso 1 1 calc R U . . .
C6_4 C 0.94110(12) 0.72200(7) 0.37086(11) 0.0276(3) Uani 1 1 d . . . . .
C7_4 C 0.71011(13) 0.82085(7) 0.42042(11) 0.0298(3) Uani 1 1 d . . . . .
H7_4 H 0.660361 0.784865 0.411268 0.036 Uiso 1 1 calc R U . . .
C8_4 C 0.70272(16) 0.85257(8) 0.51179(12) 0.0382(4) Uani 1 1 d . . . . .
H8A_4 H 0.627479 0.862079 0.510588 0.057 Uiso 1 1 calc R U . . .
H8B_4 H 0.744558 0.890610 0.518615 0.057 Uiso 1 1 calc R U . . .
H8C_4 H 0.731377 0.825371 0.564829 0.057 Uiso 1 1 calc R U . . .
C9_4 C 0.67317(15) 0.86477(8) 0.33751(12) 0.0352(4) Uani 1 1 d . . . . .
H9A_4 H 0.598817 0.877291 0.334455 0.053 Uiso 1 1 calc R U . . .
H9B_4 H 0.677535 0.844006 0.279070 0.053 Uiso 1 1 calc R U . . .
H9C_4 H 0.719554 0.901062 0.346057 0.053 Uiso 1 1 calc R U . . .
C10_4 C 0.95728(13) 0.66441(7) 0.31740(12) 0.0320(3) Uani 1 1 d . . . . .
H10_4 H 0.894317 0.636889 0.315798 0.038 Uiso 1 1 calc R U . . .
C11_4 C 1.05899(15) 0.62887(9) 0.36269(15) 0.0455(5) Uani 1 1 d . . . . .
H11A_4 H 1.057556 0.588511 0.332979 0.068 Uiso 1 1 calc R U . . .
H11B_4 H 1.062264 0.623691 0.429826 0.068 Uiso 1 1 calc R U . . .
H11C_4 H 1.122257 0.651641 0.354271 0.068 Uiso 1 1 calc R U . . .
C12_4 C 0.96024(15) 0.68018(9) 0.21608(13) 0.0416(4) Uani 1 1 d . . . . .
H12A_4 H 0.966170 0.642360 0.181432 0.062 Uiso 1 1 calc R U . . .
H12B_4 H 1.022287 0.706498 0.215679 0.062 Uiso 1 1 calc R U . . .
H12C_4 H 0.894158 0.701787 0.186254 0.062 Uiso 1 1 calc R U . . .
C1_5 C 0.58910(12) 0.56963(7) 0.33486(10) 0.0242(3) Uani 1 1 d . . . . .
C2_5 C 0.65094(12) 0.51641(7) 0.33328(10) 0.0268(3) Uani 1 1 d . . . . .
C3_5 C 0.60220(13) 0.46033(7) 0.34315(11) 0.0323(3) Uani 1 1 d . . . . .
H3_5 H 0.641463 0.423398 0.342660 0.039 Uiso 1 1 calc R U . . .
C4_5 C 0.49711(14) 0.45783(8) 0.35368(12) 0.0350(4) Uani 1 1 d . . . . .
H4_5 H 0.464983 0.419257 0.360083 0.042 Uiso 1 1 calc R U . . .
C5_5 C 0.43902(13) 0.51084(8) 0.35492(11) 0.0326(4) Uani 1 1 d . . . . .
H5_5 H 0.367353 0.508217 0.362762 0.039 Uiso 1 1 calc R U . . .
C6_5 C 0.48303(12) 0.56842(7) 0.34492(10) 0.0268(3) Uani 1 1 d . . . . .
C7_5 C 0.76545(13) 0.51982(7) 0.31962(12) 0.0316(3) Uani 1 1 d . . . . .
H7_5 H 0.798535 0.557921 0.351672 0.038 Uiso 1 1 calc R U . . .
C8_5 C 0.83594(15) 0.46602(8) 0.36269(15) 0.0443(4) Uani 1 1 d . . . . .
H8A_5 H 0.910644 0.474270 0.360254 0.066 Uiso 1 1 calc R U . . .
H8B_5 H 0.811367 0.428569 0.327343 0.066 Uiso 1 1 calc R U . . .
H8C_5 H 0.831057 0.460687 0.428128 0.066 Uiso 1 1 calc R U . . .
C9_5 C 0.76830(15) 0.52541(10) 0.21608(13) 0.0436(4) Uani 1 1 d . . . . .
H9A_5 H 0.842085 0.533411 0.210548 0.065 Uiso 1 1 calc R U . . .
H9B_5 H 0.721848 0.559286 0.187685 0.065 Uiso 1 1 calc R U . . .
H9C_5 H 0.742803 0.487103 0.183603 0.065 Uiso 1 1 calc R U . . .
C10_5 C 0.41540(12) 0.62578(7) 0.34222(11) 0.0289(3) Uani 1 1 d . . . . .
H10_5 H 0.463982 0.662037 0.345499 0.035 Uiso 1 1 calc R U . . .
C11_5 C 0.36119(13) 0.62947(9) 0.42538(12) 0.0360(4) Uani 1 1 d . . . . .
H11A_5 H 0.323172 0.668628 0.423495 0.054 Uiso 1 1 calc R U . . .
H11B_5 H 0.415773 0.626489 0.484128 0.054 Uiso 1 1 calc R U . . .
H11C_5 H 0.309938 0.595647 0.421743 0.054 Uiso 1 1 calc R U . . .
C12_5 C 0.33094(14) 0.62940(9) 0.24927(12) 0.0371(4) Uani 1 1 d . . . . .
H12A_5 H 0.289291 0.667260 0.247765 0.056 Uiso 1 1 calc R U . . .
H12B_5 H 0.282726 0.594001 0.244014 0.056 Uiso 1 1 calc R U . . .
H12C_5 H 0.366937 0.629249 0.196750 0.056 Uiso 1 1 calc R U . . .
C1_6 C 1.0905(2) 0.98054(10) 0.47254(19) 0.0619(6) Uani 1 1 d . . . . .
H1_6 H 1.153196 0.967172 0.453719 0.074 Uiso 1 1 calc R U . . .
C2_6 C 0.9967(2) 0.98943(11) 0.40663(18) 0.0639(6) Uani 1 1 d . . . . .
H2_6 H 0.994207 0.982058 0.342176 0.077 Uiso 1 1 calc R U . . .
C3_6 C 0.9065(2) 1.00899(11) 0.43427(18) 0.0637(6) Uani 1 1 d . . . . .
H3_6 H 0.841571 1.015322 0.388742 0.076 Uiso 1 1 calc R U . . .
C1_7 C 0.42271(17) 0.78645(9) 0.24238(19) 0.0565(6) Uani 1 1 d . . . . .
H1_7 H 0.495642 0.780301 0.240006 0.068 Uiso 1 1 calc R U . . .
C2_7 C 0.39573(16) 0.79419(9) 0.32812(19) 0.0557(6) Uani 1 1 d . . . . .
H2_7 H 0.449766 0.792795 0.384503 0.067 Uiso 1 1 calc R U . . .
C3_7 C 0.28902(16) 0.80402(9) 0.33135(17) 0.0519(5) Uani 1 1 d . . . . .
H3_7 H 0.269920 0.809599 0.389930 0.062 Uiso 1 1 calc R U . . .
C4_7 C 0.21124(16) 0.80562(9) 0.24924(17) 0.0520(5) Uani 1 1 d . . . . .
H4_7 H 0.138329 0.812503 0.251065 0.062 Uiso 1 1 calc R U . . .
C5_7 C 0.23909(18) 0.79728(10) 0.16477(17) 0.0543(5) Uani 1 1 d . . . . .
H5_7 H 0.185095 0.798163 0.108336 0.065 Uiso 1 1 calc R U . . .
C6_7 C 0.34511(18) 0.78759(9) 0.16100(18) 0.0554(5) Uani 1 1 d . . . . .
H6_7 H 0.363842 0.781773 0.102312 0.066 Uiso 1 1 calc R U . . .
C1_8 C 0.47228(18) 0.50529(10) 0.08562(14) 0.0519(5) Uani 1 1 d . . . . .
H1_8 H 0.453286 0.509026 0.144545 0.062 Uiso 1 1 calc R U . . .
C2_8 C 0.53764(17) 0.45805(10) 0.07051(14) 0.0513(5) Uani 1 1 d . . . . .
H2_8 H 0.563461 0.429115 0.118848 0.062 Uiso 1 1 calc R U . . .
C3_8 C 0.56587(17) 0.45268(10) -0.01540(15) 0.0520(5) Uani 1 1 d . . . . .
H3_8 H 0.611286 0.420187 -0.025885 0.062 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_1 C1_3 2.1013(14) . ?
Cr1_1 C2_2 2.2687(16) . ?
Cr1_1 Cl1_1 2.3076(4) . ?
Cr1_1 C1_2 2.3208(16) . ?
Cr1_1 C3_2 2.3278(16) . ?
Cr1_1 C4_2 2.3432(16) . ?
Cr1_1 C5_2 2.3455(16) . ?
C1_2 C5_2 1.408(3) . ?
C1_2 C2_2 1.417(3) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C3_2 1.417(3) . ?
C2_2 H2_2 1.0000 . ?
C3_2 C4_2 1.404(2) . ?
C3_2 H3_2 1.0000 . ?
C4_2 C5_2 1.414(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C1_3 N2_3 1.3617(18) . ?
C1_3 N1_3 1.3638(18) . ?
N1_3 C2_3 1.3849(18) . ?
N1_3 C1_4 1.4520(18) . ?
C2_3 C3_3 1.346(2) . ?
C2_3 H2_3 0.9500 . ?
N2_3 C3_3 1.3886(18) . ?
N2_3 C1_5 1.4477(18) . ?
C3_3 H3_3 0.9500 . ?
C1_4 C2_4 1.398(2) . ?
C1_4 C6_4 1.404(2) . ?
C2_4 C3_4 1.399(2) . ?
C2_4 C7_4 1.517(2) . ?
C3_4 C4_4 1.382(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.383(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.398(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C10_4 1.518(2) . ?
C7_4 C8_4 1.527(2) . ?
C7_4 C9_4 1.534(2) . ?
C7_4 H7_4 1.0000 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 C12_4 1.530(2) . ?
C10_4 C11_4 1.531(2) . ?
C10_4 H10_4 1.0000 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C1_5 C6_5 1.396(2) . ?
C1_5 C2_5 1.407(2) . ?
C2_5 C3_5 1.395(2) . ?
C2_5 C7_5 1.523(2) . ?
C3_5 C4_5 1.387(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.376(2) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.397(2) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C10_5 1.516(2) . ?
C7_5 C8_5 1.527(2) . ?
C7_5 C9_5 1.528(2) . ?
C7_5 H7_5 1.0000 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 C11_5 1.531(2) . ?
C10_5 C12_5 1.537(2) . ?
C10_5 H10_5 1.0000 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
C1_6 C2_6 1.373(4) . ?
C1_6 C3_6 1.374(4) 3_776 ?
C1_6 H1_6 0.9500 . ?
C2_6 C3_6 1.372(4) . ?
C2_6 H2_6 0.9500 . ?
C3_6 H3_6 0.9500 . ?
C1_7 C6_7 1.368(3) . ?
C1_7 C2_7 1.384(3) . ?
C1_7 H1_7 0.9500 . ?
C2_7 C3_7 1.392(3) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.377(3) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.373(3) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.385(3) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.375(3) . ?
C1_8 C3_8 1.382(3) 3_665 ?
C1_8 H1_8 0.9500 . ?
C2_8 C3_8 1.388(3) . ?
C2_8 H2_8 0.9500 . ?
C3_8 H3_8 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_3 Cr1_1 C2_2 100.63(6) . . ?
C1_3 Cr1_1 Cl1_1 94.83(4) . . ?
C2_2 Cr1_1 Cl1_1 164.50(5) . . ?
C1_3 Cr1_1 C1_2 115.57(6) . . ?
C2_2 Cr1_1 C1_2 35.93(7) . . ?
Cl1_1 Cr1_1 C1_2 133.99(5) . . ?
C1_3 Cr1_1 C3_2 119.13(6) . . ?
C2_2 Cr1_1 C3_2 35.87(6) . . ?
Cl1_1 Cr1_1 C3_2 134.26(5) . . ?
C1_2 Cr1_1 C3_2 59.24(6) . . ?
C1_3 Cr1_1 C4_2 154.05(6) . . ?
C2_2 Cr1_1 C4_2 59.00(6) . . ?
Cl1_1 Cr1_1 C4_2 106.43(4) . . ?
C1_2 Cr1_1 C4_2 58.59(6) . . ?
C3_2 Cr1_1 C4_2 34.97(6) . . ?
C1_3 Cr1_1 C5_2 150.08(6) . . ?
C2_2 Cr1_1 C5_2 59.17(6) . . ?
Cl1_1 Cr1_1 C5_2 106.16(5) . . ?
C1_2 Cr1_1 C5_2 35.12(6) . . ?
C3_2 Cr1_1 C5_2 58.65(6) . . ?
C4_2 Cr1_1 C5_2 35.09(6) . . ?
C5_2 C1_2 C2_2 107.57(16) . . ?
C5_2 C1_2 Cr1_1 73.40(9) . . ?
C2_2 C1_2 Cr1_1 70.03(9) . . ?
C5_2 C1_2 H1_2 126.1 . . ?
C2_2 C1_2 H1_2 126.1 . . ?
Cr1_1 C1_2 H1_2 126.1 . . ?
C3_2 C2_2 C1_2 108.37(16) . . ?
C3_2 C2_2 Cr1_1 74.34(9) . . ?
C1_2 C2_2 Cr1_1 74.04(10) . . ?
C3_2 C2_2 H2_2 125.4 . . ?
C1_2 C2_2 H2_2 125.4 . . ?
Cr1_1 C2_2 H2_2 125.4 . . ?
C4_2 C3_2 C2_2 107.33(16) . . ?
C4_2 C3_2 Cr1_1 73.11(9) . . ?
C2_2 C3_2 Cr1_1 69.79(9) . . ?
C4_2 C3_2 H3_2 126.2 . . ?
C2_2 C3_2 H3_2 126.2 . . ?
Cr1_1 C3_2 H3_2 126.2 . . ?
C3_2 C4_2 C5_2 108.69(16) . . ?
C3_2 C4_2 Cr1_1 71.92(9) . . ?
C5_2 C4_2 Cr1_1 72.54(9) . . ?
C3_2 C4_2 H4_2 125.7 . . ?
C5_2 C4_2 H4_2 125.7 . . ?
Cr1_1 C4_2 H4_2 121.6 . . ?
C1_2 C5_2 C4_2 107.96(16) . . ?
C1_2 C5_2 Cr1_1 71.48(9) . . ?
C4_2 C5_2 Cr1_1 72.36(9) . . ?
C1_2 C5_2 H5_2 126.0 . . ?
C4_2 C5_2 H5_2 126.0 . . ?
Cr1_1 C5_2 H5_2 121.8 . . ?
N2_3 C1_3 N1_3 103.65(12) . . ?
N2_3 C1_3 Cr1_1 128.28(10) . . ?
N1_3 C1_3 Cr1_1 127.26(10) . . ?
C1_3 N1_3 C2_3 111.75(12) . . ?
C1_3 N1_3 C1_4 123.53(12) . . ?
C2_3 N1_3 C1_4 124.36(12) . . ?
C3_3 C2_3 N1_3 106.36(13) . . ?
C3_3 C2_3 H2_3 126.8 . . ?
N1_3 C2_3 H2_3 126.8 . . ?
C1_3 N2_3 C3_3 111.21(12) . . ?
C1_3 N2_3 C1_5 124.31(12) . . ?
C3_3 N2_3 C1_5 123.90(12) . . ?
C2_3 C3_3 N2_3 107.02(13) . . ?
C2_3 C3_3 H3_3 126.5 . . ?
N2_3 C3_3 H3_3 126.5 . . ?
C2_4 C1_4 C6_4 123.07(14) . . ?
C2_4 C1_4 N1_3 119.19(13) . . ?
C6_4 C1_4 N1_3 117.73(13) . . ?
C1_4 C2_4 C3_4 117.22(15) . . ?
C1_4 C2_4 C7_4 121.80(14) . . ?
C3_4 C2_4 C7_4 120.88(14) . . ?
C4_4 C3_4 C2_4 120.93(16) . . ?
C4_4 C3_4 H3_4 119.5 . . ?
C2_4 C3_4 H3_4 119.5 . . ?
C3_4 C4_4 C5_4 120.70(16) . . ?
C3_4 C4_4 H4_4 119.7 . . ?
C5_4 C4_4 H4_4 119.7 . . ?
C4_4 C5_4 C6_4 120.81(16) . . ?
C4_4 C5_4 H5_4 119.6 . . ?
C6_4 C5_4 H5_4 119.6 . . ?
C5_4 C6_4 C1_4 117.23(15) . . ?
C5_4 C6_4 C10_4 120.22(14) . . ?
C1_4 C6_4 C10_4 122.47(14) . . ?
C2_4 C7_4 C8_4 113.11(14) . . ?
C2_4 C7_4 C9_4 109.41(13) . . ?
C8_4 C7_4 C9_4 109.91(13) . . ?
C2_4 C7_4 H7_4 108.1 . . ?
C8_4 C7_4 H7_4 108.1 . . ?
C9_4 C7_4 H7_4 108.1 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_4 C10_4 C12_4 110.41(14) . . ?
C6_4 C10_4 C11_4 113.37(15) . . ?
C12_4 C10_4 C11_4 109.27(15) . . ?
C6_4 C10_4 H10_4 107.9 . . ?
C12_4 C10_4 H10_4 107.9 . . ?
C11_4 C10_4 H10_4 107.9 . . ?
C10_4 C11_4 H11A_4 109.5 . . ?
C10_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C10_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C10_4 C12_4 H12A_4 109.5 . . ?
C10_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C10_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C6_5 C1_5 C2_5 123.25(14) . . ?
C6_5 C1_5 N2_3 119.15(13) . . ?
C2_5 C1_5 N2_3 117.55(13) . . ?
C3_5 C2_5 C1_5 117.13(14) . . ?
C3_5 C2_5 C7_5 121.42(14) . . ?
C1_5 C2_5 C7_5 121.44(14) . . ?
C4_5 C3_5 C2_5 120.81(15) . . ?
C4_5 C3_5 H3_5 119.6 . . ?
C2_5 C3_5 H3_5 119.6 . . ?
C5_5 C4_5 C3_5 120.47(15) . . ?
C5_5 C4_5 H4_5 119.8 . . ?
C3_5 C4_5 H4_5 119.8 . . ?
C4_5 C5_5 C6_5 121.52(15) . . ?
C4_5 C5_5 H5_5 119.2 . . ?
C6_5 C5_5 H5_5 119.2 . . ?
C1_5 C6_5 C5_5 116.82(14) . . ?
C1_5 C6_5 C10_5 122.89(14) . . ?
C5_5 C6_5 C10_5 120.26(14) . . ?
C2_5 C7_5 C8_5 113.81(14) . . ?
C2_5 C7_5 C9_5 111.79(13) . . ?
C8_5 C7_5 C9_5 109.10(15) . . ?
C2_5 C7_5 H7_5 107.3 . . ?
C8_5 C7_5 H7_5 107.3 . . ?
C9_5 C7_5 H7_5 107.3 . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C7_5 C9_5 H9A_5 109.5 . . ?
C7_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C7_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C6_5 C10_5 C11_5 112.31(13) . . ?
C6_5 C10_5 C12_5 110.41(13) . . ?
C11_5 C10_5 C12_5 110.31(13) . . ?
C6_5 C10_5 H10_5 107.9 . . ?
C11_5 C10_5 H10_5 107.9 . . ?
C12_5 C10_5 H10_5 107.9 . . ?
C10_5 C11_5 H11A_5 109.5 . . ?
C10_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
C10_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
C10_5 C12_5 H12A_5 109.5 . . ?
C10_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C10_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
C2_6 C1_6 C3_6 119.9(2) . 3_776 ?
C2_6 C1_6 H1_6 120.0 . . ?
C3_6 C1_6 H1_6 120.0 3_776 . ?
C3_6 C2_6 C1_6 119.7(2) . . ?
C3_6 C2_6 H2_6 120.1 . . ?
C1_6 C2_6 H2_6 120.1 . . ?
C2_6 C3_6 C1_6 120.3(2) . 3_776 ?
C2_6 C3_6 H3_6 119.8 . . ?
C1_6 C3_6 H3_6 119.8 3_776 . ?
C6_7 C1_7 C2_7 120.5(2) . . ?
C6_7 C1_7 H1_7 119.8 . . ?
C2_7 C1_7 H1_7 119.8 . . ?
C1_7 C2_7 C3_7 119.7(2) . . ?
C1_7 C2_7 H2_7 120.2 . . ?
C3_7 C2_7 H2_7 120.2 . . ?
C4_7 C3_7 C2_7 119.7(2) . . ?
C4_7 C3_7 H3_7 120.1 . . ?
C2_7 C3_7 H3_7 120.1 . . ?
C5_7 C4_7 C3_7 120.0(2) . . ?
C5_7 C4_7 H4_7 120.0 . . ?
C3_7 C4_7 H4_7 120.0 . . ?
C4_7 C5_7 C6_7 120.7(2) . . ?
C4_7 C5_7 H5_7 119.7 . . ?
C6_7 C5_7 H5_7 119.7 . . ?
C1_7 C6_7 C5_7 119.5(2) . . ?
C1_7 C6_7 H6_7 120.2 . . ?
C5_7 C6_7 H6_7 120.2 . . ?
C2_8 C1_8 C3_8 120.2(2) . 3_665 ?
C2_8 C1_8 H1_8 119.9 . . ?
C3_8 C1_8 H1_8 119.9 3_665 . ?
C1_8 C2_8 C3_8 120.0(2) . . ?
C1_8 C2_8 H2_8 120.0 . . ?
C3_8 C2_8 H2_8 120.0 . . ?
C1_8 C3_8 C2_8 119.8(2) 3_665 . ?
C1_8 C3_8 H3_8 120.1 3_665 . ?
C2_8 C3_8 H3_8 120.1 . . ?

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
C5_2 C1_2 C2_2 C3_2 -2.71(18) . . . . ?
Cr1_1 C1_2 C2_2 C3_2 -66.99(11) . . . . ?
C5_2 C1_2 C2_2 Cr1_1 64.28(11) . . . . ?
C1_2 C2_2 C3_2 C4_2 2.84(18) . . . . ?
Cr1_1 C2_2 C3_2 C4_2 -63.95(11) . . . . ?
C1_2 C2_2 C3_2 Cr1_1 66.79(11) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.89(18) . . . . ?
Cr1_1 C3_2 C4_2 C5_2 -63.67(11) . . . . ?
C2_2 C3_2 C4_2 Cr1_1 61.78(11) . . . . ?
C2_2 C1_2 C5_2 C4_2 1.54(18) . . . . ?
Cr1_1 C1_2 C5_2 C4_2 63.61(11) . . . . ?
C2_2 C1_2 C5_2 Cr1_1 -62.08(11) . . . . ?
C3_2 C4_2 C5_2 C1_2 0.22(18) . . . . ?
Cr1_1 C4_2 C5_2 C1_2 -63.04(11) . . . . ?
C3_2 C4_2 C5_2 Cr1_1 63.26(11) . . . . ?
N2_3 C1_3 N1_3 C2_3 1.14(15) . . . . ?
Cr1_1 C1_3 N1_3 C2_3 -169.19(10) . . . . ?
N2_3 C1_3 N1_3 C1_4 -172.16(12) . . . . ?
Cr1_1 C1_3 N1_3 C1_4 17.51(19) . . . . ?
C1_3 N1_3 C2_3 C3_3 -0.92(17) . . . . ?
C1_4 N1_3 C2_3 C3_3 172.32(13) . . . . ?
N1_3 C1_3 N2_3 C3_3 -0.94(15) . . . . ?
Cr1_1 C1_3 N2_3 C3_3 169.25(10) . . . . ?
N1_3 C1_3 N2_3 C1_5 170.68(12) . . . . ?
Cr1_1 C1_3 N2_3 C1_5 -19.1(2) . . . . ?
N1_3 C2_3 C3_3 N2_3 0.29(16) . . . . ?
C1_3 N2_3 C3_3 C2_3 0.42(17) . . . . ?
C1_5 N2_3 C3_3 C2_3 -171.24(13) . . . . ?
C1_3 N1_3 C1_4 C2_4 -94.99(17) . . . . ?
C2_3 N1_3 C1_4 C2_4 92.55(18) . . . . ?
C1_3 N1_3 C1_4 C6_4 85.86(17) . . . . ?
C2_3 N1_3 C1_4 C6_4 -86.60(18) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.8(2) . . . . ?
N1_3 C1_4 C2_4 C3_4 179.06(14) . . . . ?
C6_4 C1_4 C2_4 C7_4 174.59(14) . . . . ?
N1_3 C1_4 C2_4 C7_4 -4.5(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.1(2) . . . . ?
C7_4 C2_4 C3_4 C4_4 -176.40(16) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.2(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.7(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.0(2) . . . . ?
C4_4 C5_4 C6_4 C10_4 175.78(16) . . . . ?
C2_4 C1_4 C6_4 C5_4 2.3(2) . . . . ?
N1_3 C1_4 C6_4 C5_4 -178.59(13) . . . . ?
C2_4 C1_4 C6_4 C10_4 -174.40(14) . . . . ?
N1_3 C1_4 C6_4 C10_4 4.7(2) . . . . ?
C1_4 C2_4 C7_4 C8_4 142.21(15) . . . . ?
C3_4 C2_4 C7_4 C8_4 -41.5(2) . . . . ?
C1_4 C2_4 C7_4 C9_4 -94.91(17) . . . . ?
C3_4 C2_4 C7_4 C9_4 81.39(18) . . . . ?
C5_4 C6_4 C10_4 C12_4 -83.33(19) . . . . ?
C1_4 C6_4 C10_4 C12_4 93.27(18) . . . . ?
C5_4 C6_4 C10_4 C11_4 39.7(2) . . . . ?
C1_4 C6_4 C10_4 C11_4 -143.74(16) . . . . ?
C1_3 N2_3 C1_5 C6_5 108.12(16) . . . . ?
C3_3 N2_3 C1_5 C6_5 -81.30(18) . . . . ?
C1_3 N2_3 C1_5 C2_5 -74.48(18) . . . . ?
C3_3 N2_3 C1_5 C2_5 96.09(17) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.5(2) . . . . ?
N2_3 C1_5 C2_5 C3_5 -177.81(13) . . . . ?
C6_5 C1_5 C2_5 C7_5 178.40(14) . . . . ?
N2_3 C1_5 C2_5 C7_5 1.1(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.2(2) . . . . ?
C7_5 C2_5 C3_5 C4_5 -178.71(14) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.2(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.6(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.8(2) . . . . ?
N2_3 C1_5 C6_5 C5_5 178.06(13) . . . . ?
C2_5 C1_5 C6_5 C10_5 -177.20(14) . . . . ?
N2_3 C1_5 C6_5 C10_5 0.0(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 -0.8(2) . . . . ?
C4_5 C5_5 C6_5 C10_5 177.26(15) . . . . ?
C3_5 C2_5 C7_5 C8_5 -27.7(2) . . . . ?
C1_5 C2_5 C7_5 C8_5 153.43(15) . . . . ?
C3_5 C2_5 C7_5 C9_5 96.49(18) . . . . ?
C1_5 C2_5 C7_5 C9_5 -82.40(18) . . . . ?
C1_5 C6_5 C10_5 C11_5 -130.02(15) . . . . ?
C5_5 C6_5 C10_5 C11_5 52.02(19) . . . . ?
C1_5 C6_5 C10_5 C12_5 106.40(17) . . . . ?
C5_5 C6_5 C10_5 C12_5 -71.55(19) . . . . ?
C3_6 C1_6 C2_6 C3_6 0.3(4) 3_776 . . . ?
C1_6 C2_6 C3_6 C1_6 -0.3(4) . . . 3_776 ?
C6_7 C1_7 C2_7 C3_7 -0.9(3) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.4(3) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.3(3) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.4(3) . . . . ?
C2_7 C1_7 C6_7 C5_7 0.8(3) . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.1(3) . . . . ?
C3_8 C1_8 C2_8 C3_8 0.3(3) 3_665 . . . ?
C1_8 C2_8 C3_8 C1_8 -0.3(3) . . . 3_665 ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_compound_14
_database_code_depnum_ccdc_archive 'CCDC 2279740'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C22 H40 Cl6 Cr3 N4 O2, C22 H40 Cl4 Cr2 N4 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C52 H96 Cl10 Cr5 N8 O6'
_chemical_formula_weight         1543.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.44530(10)
_cell_length_b                   11.66530(10)
_cell_length_c                   16.9234(2)
_cell_angle_alpha                108.0530(10)
_cell_angle_beta                 90.2920(10)
_cell_angle_gamma                98.8250(10)
_cell_volume                     1749.12(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21333
_cell_measurement_theta_min      2.7620
_cell_measurement_theta_max      76.7960

_exptl_crystal_description       block
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             802
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    10.111
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            35798
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.751
_diffrn_reflns_theta_max         77.708
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7330
_reflns_number_gt                6934
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'


_refine_special_details          
;
The ADPs of the disordered THF molecule bound to the chromium center were restrained to the same value using SIMU and RIGU as rigid-body restraints. ?The ADPs of the disordered solvent molecule of THF  are isotropically refined and were restrained to the same value using SIMU and RIGU as rigid-body restraints. 

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+4.1877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7330
_refine_ls_number_parameters     343
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_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
Cr01 Cr 0.000000 0.500000 0.000000 0.02118(16) Uani 1 2 d S . P . .
Cr02 Cr 0.35914(6) 0.59208(5) 0.51339(3) 0.02227(13) Uani 1 1 d . . . . .
Cr03 Cr 0.37589(5) 0.58863(5) -0.01787(3) 0.02462(14) Uani 1 1 d . . . . .
Cl04 Cl 0.42170(8) 0.43479(6) 0.39615(4) 0.02476(16) Uani 1 1 d . . . . .
Cl05 Cl 0.17935(8) 0.41508(7) -0.09067(5) 0.02637(17) Uani 1 1 d . . . . .
Cl06 Cl 0.21239(8) 0.69867(7) 0.06853(5) 0.03083(19) Uani 1 1 d . . . . .
Cl07 Cl 0.54781(8) 0.48216(8) -0.10082(5) 0.02938(18) Uani 1 1 d . . . . .
Cl08 Cl 0.25368(11) 0.73496(9) 0.61661(5) 0.0408(2) Uani 1 1 d . . . . .
O009 O 0.0543(3) 0.4124(2) 0.08214(14) 0.0279(5) Uani 1 1 d . . . . .
N00B N 0.5733(3) 0.8386(2) 0.00438(16) 0.0222(5) Uani 1 1 d . . . . .
N00C N 0.5625(3) 0.8276(3) 0.50235(18) 0.0304(6) Uani 1 1 d . . . . .
N00D N 0.4489(3) 0.7362(3) 0.38580(17) 0.0288(6) Uani 1 1 d . . . . .
N00E N 0.4838(3) 0.7631(3) -0.12007(16) 0.0276(6) Uani 1 1 d . . . . .
C00F C 0.4612(4) 0.7297(3) 0.46401(19) 0.0249(6) Uani 1 1 d . . . . .
C00G C 0.4796(3) 0.7442(3) -0.04534(18) 0.0226(6) Uani 1 1 d . . . . .
C00H C 0.6068(4) 0.8521(3) 0.0910(2) 0.0310(7) Uani 1 1 d . . . . .
H00A H 0.618281 0.938667 0.124089 0.047 Uiso 1 1 calc R U . . .
H00B H 0.696171 0.821004 0.095543 0.047 Uiso 1 1 calc R U . . .
H00C H 0.528595 0.805727 0.111805 0.047 Uiso 1 1 calc R U . . .
C00I C 0.5797(4) 0.8672(3) -0.1179(2) 0.0320(7) Uani 1 1 d . . . . .
C00J C 0.6368(4) 0.9156(3) -0.0388(2) 0.0291(7) Uani 1 1 d . . . . .
C00K C 0.0749(4) 0.4673(3) 0.1715(2) 0.0342(8) Uani 1 1 d . . . . .
H00D H -0.015868 0.489559 0.195957 0.041 Uiso 1 1 calc R U . . .
H00E H 0.148603 0.541761 0.185850 0.041 Uiso 1 1 calc R U . . .
C00L C 0.6127(4) 0.8939(3) 0.4495(3) 0.0392(9) Uani 1 1 d . . . . .
C00M C 0.5407(4) 0.8352(4) 0.3756(3) 0.0378(8) Uani 1 1 d . . . . .
C00N C 0.0648(4) 0.2519(4) 0.1351(3) 0.0386(8) Uani 1 1 d . . . . .
H00F H 0.119152 0.185892 0.135242 0.046 Uiso 1 1 calc R U . . .
H00G H -0.038165 0.225067 0.141009 0.046 Uiso 1 1 calc R U . . .
C00O C 0.0872(4) 0.2890(3) 0.0585(2) 0.0337(8) Uani 1 1 d . . . . .
H00H H 0.187621 0.287768 0.042195 0.040 Uiso 1 1 calc R U . . .
H00I H 0.022108 0.233847 0.011555 0.040 Uiso 1 1 calc R U . . .
C00P C 0.3449(5) 0.6552(4) 0.3207(2) 0.0368(8) Uani 1 1 d . . . . .
H00J H 0.395536 0.614581 0.272131 0.055 Uiso 1 1 calc R U . . .
H00K H 0.279880 0.703070 0.304559 0.055 Uiso 1 1 calc R U . . .
H00L H 0.289358 0.593594 0.341556 0.055 Uiso 1 1 calc R U . . .
C00Q C 0.1238(5) 0.3710(4) 0.2033(2) 0.0426(9) Uani 1 1 d . . . . .
H00M H 0.083081 0.372595 0.257364 0.051 Uiso 1 1 calc R U . . .
H00N H 0.229731 0.382743 0.209756 0.051 Uiso 1 1 calc R U . . .
C00R C 0.4001(5) 0.6816(4) -0.1944(2) 0.0402(9) Uani 1 1 d . . . . .
H00O H 0.343513 0.728631 -0.217538 0.060 Uiso 1 1 calc R U . . .
H00P H 0.335514 0.618101 -0.179686 0.060 Uiso 1 1 calc R U . . .
H00Q H 0.464984 0.643501 -0.235827 0.060 Uiso 1 1 calc R U . . .
C00S C 0.7475(4) 1.0242(3) 0.0016(3) 0.0422(9) Uani 1 1 d . . . . .
H00R H 0.771067 1.070751 -0.037140 0.063 Uiso 1 1 calc R U . . .
H00S H 0.834120 0.997202 0.016807 0.063 Uiso 1 1 calc R U . . .
H00T H 0.710371 1.075990 0.051812 0.063 Uiso 1 1 calc R U . . .
C00T C 0.6086(6) 0.8634(3) 0.5901(3) 0.0485(11) Uani 1 1 d . . . . .
H00U H 0.583498 0.943818 0.619129 0.073 Uiso 1 1 calc R U . . .
H00V H 0.712764 0.867497 0.595516 0.073 Uiso 1 1 calc R U . . .
H00W H 0.560590 0.803146 0.614778 0.073 Uiso 1 1 calc R U . . .
C00U C 0.6073(5) 0.9063(5) -0.1931(3) 0.0514(12) Uani 1 1 d . . . . .
H00X H 0.666599 0.987494 -0.176797 0.077 Uiso 1 1 calc R U . . .
H00Y H 0.515820 0.909421 -0.219333 0.077 Uiso 1 1 calc R U . . .
H00Z H 0.657620 0.847718 -0.232670 0.077 Uiso 1 1 calc R U . . .
C00W C 0.5514(6) 0.8582(5) 0.2934(3) 0.0554(12) Uani 1 1 d . . . . .
H010 H 0.617617 0.934309 0.299843 0.083 Uiso 1 1 calc R U . . .
H011 H 0.456359 0.865205 0.273667 0.083 Uiso 1 1 calc R U . . .
H012 H 0.587162 0.790183 0.253001 0.083 Uiso 1 1 calc R U . . .
C00X C 0.7240(5) 1.0057(4) 0.4775(4) 0.0620(15) Uani 1 1 d . . . . .
H01V H 0.695943 1.062212 0.528879 0.093 Uiso 1 1 calc R U . . .
H01U H 0.732927 1.045527 0.434189 0.093 Uiso 1 1 calc R U . . .
H00 H 0.816343 0.982984 0.487943 0.093 Uiso 1 1 calc R U . . .
O1_1 O 0.9826(10) 0.9787(7) 0.6487(4) 0.101(2) Uiso 0.520(6) 1 d G U P A 1
C2_1 C 1.0482(9) 0.9750(7) 0.7235(5) 0.087(2) Uiso 0.520(6) 1 d G U P A 1
H2A_1 H 1.153775 0.995149 0.722883 0.104 Uiso 0.520(6) 1 calc R U P A 1
H2B_1 H 1.024148 0.891921 0.728418 0.104 Uiso 0.520(6) 1 calc R U P A 1
C3_1 C 0.9932(9) 1.0677(7) 0.7973(3) 0.0542(18) Uiso 0.520(6) 1 d G U P A 1
H3A_1 H 0.929267 1.025597 0.829474 0.065 Uiso 0.520(6) 1 calc R U P A 1
H3B_1 H 1.074228 1.121130 0.834861 0.065 Uiso 0.520(6) 1 calc R U P A 1
C4_1 C 0.9111(8) 1.1420(6) 0.7588(4) 0.0544(18) Uiso 0.520(6) 1 d G U P A 1
H4A_1 H 0.954848 1.229397 0.778207 0.065 Uiso 0.520(6) 1 calc R U P A 1
H4B_1 H 0.809578 1.134565 0.773616 0.065 Uiso 0.520(6) 1 calc R U P A 1
C5_1 C 0.9219(9) 1.0873(7) 0.6648(4) 0.070(2) Uiso 0.520(6) 1 d G U P A 1
H5A_1 H 0.825355 1.068506 0.636313 0.083 Uiso 0.520(6) 1 calc R U P A 1
H5B_1 H 0.982948 1.146678 0.643253 0.083 Uiso 0.520(6) 1 calc R U P A 1
O1_12 O 0.9119(6) 0.9705(5) 0.6470(3) 0.096(2) Uiso 0.480(6) 1 d G U P A 2
C2_12 C 1.0581(6) 0.9999(6) 0.7648(4) 0.067(2) Uiso 0.480(6) 1 d G U P A 2
H2A_12 H 1.161508 1.002730 0.754643 0.081 Uiso 0.480(6) 1 calc R U P A 2
H2B_12 H 1.040586 0.978083 0.816386 0.081 Uiso 0.480(6) 1 calc R U P A 2
C3_12 C 1.0154(6) 1.1248(5) 0.7747(4) 0.078(2) Uiso 0.480(6) 1 d G U P A 2
H3A_12 H 0.962111 1.151891 0.825585 0.094 Uiso 0.480(6) 1 calc R U P A 2
H3B_12 H 1.101314 1.186840 0.778024 0.094 Uiso 0.480(6) 1 calc R U P A 2
C4_12 C 0.9201(6) 1.1056(5) 0.6970(5) 0.082(2) Uiso 0.480(6) 1 d G U P A 2
H4A_12 H 0.962721 1.158319 0.664470 0.098 Uiso 0.480(6) 1 calc R U P A 2
H4B_12 H 0.823358 1.124598 0.712313 0.098 Uiso 0.480(6) 1 calc R U P A 2
C5_12 C 0.9751(5) 0.9112(5) 0.6966(4) 0.0572(19) Uiso 0.480(6) 1 d G U P A 2
H5A_12 H 0.899055 0.861371 0.717460 0.069 Uiso 0.480(6) 1 calc R U P A 2
H5B_12 H 1.037170 0.855949 0.662481 0.069 Uiso 0.480(6) 1 calc R U P A 2
O1_2 O 0.2417(5) 0.4398(5) 0.5455(3) 0.0258(13) Uiso 0.450(9) 1 d G U P B 1
C2_2 C 0.0688(6) 0.3742(6) 0.6259(4) 0.0354(16) Uiso 0.450(9) 1 d G U P B 1
H2A_2 H 0.085084 0.315407 0.655083 0.042 Uiso 0.450(9) 1 calc R U P B 1
H2B_2 H -0.004227 0.421411 0.655564 0.042 Uiso 0.450(9) 1 calc R U P B 1
C3_2 C 0.0221(13) 0.3178(12) 0.5557(7) 0.0474(18) Uiso 0.450(9) 1 d . U P B 1
H3A_2 H -0.071996 0.340017 0.545831 0.057 Uiso 0.450(9) 1 calc R U P B 1
H3B_2 H 0.007909 0.229082 0.547908 0.057 Uiso 0.450(9) 1 calc R U P B 1
C4_2 C 0.1353(11) 0.3499(9) 0.4891(6) 0.0323(16) Uiso 0.450(9) 1 d . U P B 1
H4A_2 H 0.176003 0.277352 0.456627 0.039 Uiso 0.450(9) 1 calc R U P B 1
H4B_2 H 0.090011 0.384226 0.450528 0.039 Uiso 0.450(9) 1 calc R U P B 1
C5_2 C 0.2048(11) 0.4595(9) 0.6306(6) 0.0313(16) Uiso 0.450(9) 1 d . U P B 1
H5A_2 H 0.191015 0.545160 0.657138 0.038 Uiso 0.450(9) 1 calc R U P B 1
H5B_2 H 0.280975 0.441166 0.662942 0.038 Uiso 0.450(9) 1 calc R U P B 1
O1_22 O 0.2176(6) 0.4597(5) 0.5453(3) 0.0277(11) Uiso 0.550(9) 1 d . U P B 2
C2_22 C 0.1282(9) 0.3316(7) 0.6268(5) 0.0415(15) Uiso 0.550(9) 1 d . U P B 2
H2A_22 H 0.058299 0.356614 0.669627 0.050 Uiso 0.550(9) 1 calc R U P B 2
H2B_22 H 0.174123 0.267117 0.638165 0.050 Uiso 0.550(9) 1 calc R U P B 2
C3_22 C 0.0518(8) 0.2833(7) 0.5394(5) 0.0334(13) Uiso 0.550(9) 1 d . U P B 2
H3A_22 H 0.075330 0.201912 0.508752 0.040 Uiso 0.550(9) 1 calc R U P B 2
H3B_22 H -0.053507 0.275672 0.543675 0.040 Uiso 0.550(9) 1 calc R U P B 2
C4_22 C 0.1039(9) 0.3741(8) 0.4946(5) 0.0351(15) Uiso 0.550(9) 1 d . U P B 2
H4A_22 H 0.138325 0.331784 0.439722 0.042 Uiso 0.550(9) 1 calc R U P B 2
H4B_22 H 0.024899 0.416370 0.485631 0.042 Uiso 0.550(9) 1 calc R U P B 2
C5_22 C 0.2329(9) 0.4328(7) 0.6285(4) 0.0296(13) Uiso 0.550(9) 1 d . U P B 2
H5A_22 H 0.330020 0.414379 0.635953 0.036 Uiso 0.550(9) 1 calc R U P B 2
H5B_22 H 0.218762 0.504924 0.675612 0.036 Uiso 0.550(9) 1 calc R U P B 2


_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
Cr01 O009 2.067(2) . ?
Cr01 O009 2.068(2) 2_565 ?
Cr01 Cl05 2.4093(7) 2_565 ?
Cr01 Cl05 2.4093(7) . ?
Cr02 O1_22 2.087(5) . ?
Cr02 C00F 2.138(3) . ?
Cr02 O1_2 2.164(5) . ?
Cr02 Cl08 2.3546(9) . ?
Cr02 Cl04 2.3959(8) . ?
Cr02 Cl04 2.6815(9) 2_666 ?
Cr03 C00G 2.110(3) . ?
Cr03 Cl06 2.3746(9) . ?
Cr03 Cl07 2.3899(9) . ?
Cr03 Cl05 2.5180(9) . ?
Cr03 Cl07 2.5361(10) 2_665 ?
O009 C00K 1.447(4) . ?
O009 C00O 1.453(4) . ?
N00B C00G 1.350(4) . ?
N00B C00J 1.396(4) . ?
N00B C00H 1.453(4) . ?
N00C C00F 1.356(4) . ?
N00C C00L 1.394(5) . ?
N00C C00T 1.457(5) . ?
N00D C00F 1.355(4) . ?
N00D C00M 1.391(5) . ?
N00D C00P 1.460(4) . ?
N00E C00G 1.349(4) . ?
N00E C00I 1.389(5) . ?
N00E C00R 1.459(4) . ?
C00H H00A 0.9800 . ?
C00H H00B 0.9800 . ?
C00H H00C 0.9800 . ?
C00I C00J 1.353(5) . ?
C00I C00U 1.492(5) . ?
C00J C00S 1.488(5) . ?
C00K C00Q 1.515(5) . ?
C00K H00D 0.9900 . ?
C00K H00E 0.9900 . ?
C00L C00M 1.348(6) . ?
C00L C00X 1.491(6) . ?
C00M C00W 1.496(5) . ?
C00N C00O 1.495(5) . ?
C00N C00Q 1.528(6) . ?
C00N H00F 0.9900 . ?
C00N H00G 0.9900 . ?
C00O H00H 0.9900 . ?
C00O H00I 0.9900 . ?
C00P H00J 0.9800 . ?
C00P H00K 0.9800 . ?
C00P H00L 0.9800 . ?
C00Q H00M 0.9900 . ?
C00Q H00N 0.9900 . ?
C00R H00O 0.9800 . ?
C00R H00P 0.9800 . ?
C00R H00Q 0.9800 . ?
C00S H00R 0.9800 . ?
C00S H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00T H00U 0.9800 . ?
C00T H00V 0.9800 . ?
C00T H00W 0.9800 . ?
C00U H00X 0.9800 . ?
C00U H00Y 0.9800 . ?
C00U H00Z 0.9800 . ?
C00W H010 0.9800 . ?
C00W H011 0.9800 . ?
C00W H012 0.9800 . ?
C00X H01V 0.9800 . ?
C00X H01U 0.9800 . ?
C00X H00 0.9800 . ?
O1_1 C5_1 1.4215 . ?
O1_1 C2_1 1.4216 . ?
C2_1 C3_1 1.5304 . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.5269 . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C5_1 1.5302 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
O1_12 C5_12 1.4216 . ?
O1_12 C4_12 1.5302 . ?
C2_12 C5_12 1.4216 . ?
C2_12 C3_12 1.5304 . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 C4_12 1.5268 . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
C5_12 H5A_12 0.9900 . ?
C5_12 H5B_12 0.9900 . ?
O1_2 C4_2 1.437(10) . ?
O1_2 C5_2 1.440(10) . ?
C2_2 C3_2 1.208(13) . ?
C2_2 C5_2 1.484(10) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.645(15) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
O1_22 C4_22 1.420(9) . ?
O1_22 C5_22 1.546(9) . ?
C2_22 C5_22 1.411(11) . ?
C2_22 C3_22 1.541(10) . ?
C2_22 H2A_22 0.9900 . ?
C2_22 H2B_22 0.9900 . ?
C3_22 C4_22 1.510(11) . ?
C3_22 H3A_22 0.9900 . ?
C3_22 H3B_22 0.9900 . ?
C4_22 H4A_22 0.9900 . ?
C4_22 H4B_22 0.9900 . ?
C5_22 H5A_22 0.9900 . ?
C5_22 H5B_22 0.9900 . ?

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
O009 Cr01 O009 180.0 . 2_565 ?
O009 Cr01 Cl05 90.29(7) . 2_565 ?
O009 Cr01 Cl05 89.71(7) 2_565 2_565 ?
O009 Cr01 Cl05 89.71(7) . . ?
O009 Cr01 Cl05 90.29(7) 2_565 . ?
Cl05 Cr01 Cl05 180.0 2_565 . ?
O1_22 Cr02 C00F 166.55(18) . . ?
C00F Cr02 O1_2 171.72(15) . . ?
O1_22 Cr02 Cl08 85.58(16) . . ?
C00F Cr02 Cl08 92.23(9) . . ?
O1_2 Cr02 Cl08 92.27(15) . . ?
O1_22 Cr02 Cl04 89.10(15) . . ?
C00F Cr02 Cl04 90.76(9) . . ?
O1_2 Cr02 Cl04 83.58(14) . . ?
Cl08 Cr02 Cl04 169.19(4) . . ?
C00F Cr02 Cl04 100.98(9) . 2_666 ?
O1_2 Cr02 Cl04 85.06(15) . 2_666 ?
Cl08 Cr02 Cl04 100.21(3) . 2_666 ?
Cl04 Cr02 Cl04 89.41(3) . 2_666 ?
C00G Cr03 Cl06 93.13(9) . . ?
C00G Cr03 Cl07 86.08(9) . . ?
Cl06 Cr03 Cl07 177.76(4) . . ?
C00G Cr03 Cl05 134.08(9) . . ?
Cl06 Cr03 Cl05 92.26(3) . . ?
Cl07 Cr03 Cl05 89.79(3) . . ?
C00G Cr03 Cl07 124.88(9) . 2_665 ?
Cl06 Cr03 Cl07 89.88(3) . 2_665 ?
Cl07 Cr03 Cl07 88.85(3) . 2_665 ?
Cl05 Cr03 Cl07 100.68(3) . 2_665 ?
Cr02 Cl04 Cr02 90.59(3) . 2_666 ?
Cr01 Cl05 Cr03 93.30(3) . . ?
Cr03 Cl07 Cr03 91.15(3) . 2_665 ?
C00K O009 C00O 109.5(3) . . ?
C00K O009 Cr01 125.2(2) . . ?
C00O O009 Cr01 125.1(2) . . ?
C00G N00B C00J 111.7(3) . . ?
C00G N00B C00H 122.8(3) . . ?
C00J N00B C00H 125.4(3) . . ?
C00F N00C C00L 112.5(3) . . ?
C00F N00C C00T 123.9(3) . . ?
C00L N00C C00T 123.5(3) . . ?
C00F N00D C00M 112.2(3) . . ?
C00F N00D C00P 124.7(3) . . ?
C00M N00D C00P 123.0(3) . . ?
C00G N00E C00I 111.8(3) . . ?
C00G N00E C00R 123.7(3) . . ?
C00I N00E C00R 124.5(3) . . ?
N00D C00F N00C 103.0(3) . . ?
N00D C00F Cr02 128.9(2) . . ?
N00C C00F Cr02 127.9(2) . . ?
N00E C00G N00B 104.1(3) . . ?
N00E C00G Cr03 127.5(2) . . ?
N00B C00G Cr03 127.8(2) . . ?
N00B C00H H00A 109.5 . . ?
N00B C00H H00B 109.5 . . ?
H00A C00H H00B 109.5 . . ?
N00B C00H H00C 109.5 . . ?
H00A C00H H00C 109.5 . . ?
H00B C00H H00C 109.5 . . ?
C00J C00I N00E 106.4(3) . . ?
C00J C00I C00U 131.2(4) . . ?
N00E C00I C00U 122.4(4) . . ?
C00I C00J N00B 106.0(3) . . ?
C00I C00J C00S 132.0(3) . . ?
N00B C00J C00S 122.1(3) . . ?
O009 C00K C00Q 105.6(3) . . ?
O009 C00K H00D 110.6 . . ?
C00Q C00K H00D 110.6 . . ?
O009 C00K H00E 110.6 . . ?
C00Q C00K H00E 110.6 . . ?
H00D C00K H00E 108.8 . . ?
C00M C00L N00C 105.7(3) . . ?
C00M C00L C00X 131.8(4) . . ?
N00C C00L C00X 122.5(4) . . ?
C00L C00M N00D 106.6(3) . . ?
C00L C00M C00W 131.4(4) . . ?
N00D C00M C00W 122.0(4) . . ?
C00O C00N C00Q 101.5(3) . . ?
C00O C00N H00F 111.5 . . ?
C00Q C00N H00F 111.5 . . ?
C00O C00N H00G 111.5 . . ?
C00Q C00N H00G 111.5 . . ?
H00F C00N H00G 109.3 . . ?
O009 C00O C00N 104.2(3) . . ?
O009 C00O H00H 110.9 . . ?
C00N C00O H00H 110.9 . . ?
O009 C00O H00I 110.9 . . ?
C00N C00O H00I 110.9 . . ?
H00H C00O H00I 108.9 . . ?
N00D C00P H00J 109.5 . . ?
N00D C00P H00K 109.5 . . ?
H00J C00P H00K 109.5 . . ?
N00D C00P H00L 109.5 . . ?
H00J C00P H00L 109.5 . . ?
H00K C00P H00L 109.5 . . ?
C00K C00Q C00N 102.9(3) . . ?
C00K C00Q H00M 111.2 . . ?
C00N C00Q H00M 111.2 . . ?
C00K C00Q H00N 111.2 . . ?
C00N C00Q H00N 111.2 . . ?
H00M C00Q H00N 109.1 . . ?
N00E C00R H00O 109.5 . . ?
N00E C00R H00P 109.5 . . ?
H00O C00R H00P 109.5 . . ?
N00E C00R H00Q 109.5 . . ?
H00O C00R H00Q 109.5 . . ?
H00P C00R H00Q 109.5 . . ?
C00J C00S H00R 109.5 . . ?
C00J C00S H00S 109.5 . . ?
H00R C00S H00S 109.5 . . ?
C00J C00S H00T 109.5 . . ?
H00R C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
N00C C00T H00U 109.5 . . ?
N00C C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
N00C C00T H00W 109.5 . . ?
H00U C00T H00W 109.5 . . ?
H00V C00T H00W 109.5 . . ?
C00I C00U H00X 109.5 . . ?
C00I C00U H00Y 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
C00I C00U H00Z 109.5 . . ?
H00X C00U H00Z 109.5 . . ?
H00Y C00U H00Z 109.5 . . ?
C00M C00W H010 109.5 . . ?
C00M C00W H011 109.5 . . ?
H010 C00W H011 109.5 . . ?
C00M C00W H012 109.5 . . ?
H010 C00W H012 109.5 . . ?
H011 C00W H012 109.5 . . ?
C00L C00X H01V 109.5 . . ?
C00L C00X H01U 109.5 . . ?
H01V C00X H01U 109.5 . . ?
C00L C00X H00 109.5 . . ?
H01V C00X H00 109.5 . . ?
H01U C00X H00 109.5 . . ?
C5_1 O1_1 C2_1 109.7 . . ?
O1_1 C2_1 C3_1 108.8 . . ?
O1_1 C2_1 H2A_1 109.9 . . ?
C3_1 C2_1 H2A_1 109.9 . . ?
O1_1 C2_1 H2B_1 109.9 . . ?
C3_1 C2_1 H2B_1 109.9 . . ?
H2A_1 C2_1 H2B_1 108.3 . . ?
C4_1 C3_1 C2_1 105.1 . . ?
C4_1 C3_1 H3A_1 110.7 . . ?
C2_1 C3_1 H3A_1 110.7 . . ?
C4_1 C3_1 H3B_1 110.7 . . ?
C2_1 C3_1 H3B_1 110.7 . . ?
H3A_1 C3_1 H3B_1 108.8 . . ?
C3_1 C4_1 C5_1 105.1 . . ?
C3_1 C4_1 H4A_1 110.7 . . ?
C5_1 C4_1 H4A_1 110.7 . . ?
C3_1 C4_1 H4B_1 110.7 . . ?
C5_1 C4_1 H4B_1 110.7 . . ?
H4A_1 C4_1 H4B_1 108.8 . . ?
O1_1 C5_1 C4_1 108.8 . . ?
O1_1 C5_1 H5A_1 109.9 . . ?
C4_1 C5_1 H5A_1 109.9 . . ?
O1_1 C5_1 H5B_1 109.9 . . ?
C4_1 C5_1 H5B_1 109.9 . . ?
H5A_1 C5_1 H5B_1 108.3 . . ?
C5_12 O1_12 C4_12 108.8 . . ?
C5_12 C2_12 C3_12 108.8 . . ?
C5_12 C2_12 H2A_12 109.9 . . ?
C3_12 C2_12 H2A_12 109.9 . . ?
C5_12 C2_12 H2B_12 109.9 . . ?
C3_12 C2_12 H2B_12 109.9 . . ?
H2A_12 C2_12 H2B_12 108.3 . . ?
C4_12 C3_12 C2_12 105.1 . . ?
C4_12 C3_12 H3A_12 110.7 . . ?
C2_12 C3_12 H3A_12 110.7 . . ?
C4_12 C3_12 H3B_12 110.7 . . ?
C2_12 C3_12 H3B_12 110.7 . . ?
H3A_12 C3_12 H3B_12 108.8 . . ?
C3_12 C4_12 O1_12 105.1 . . ?
C3_12 C4_12 H4A_12 110.7 . . ?
O1_12 C4_12 H4A_12 110.7 . . ?
C3_12 C4_12 H4B_12 110.7 . . ?
O1_12 C4_12 H4B_12 110.7 . . ?
H4A_12 C4_12 H4B_12 108.8 . . ?
C2_12 C5_12 O1_12 109.7 . . ?
C2_12 C5_12 H5A_12 109.7 . . ?
O1_12 C5_12 H5A_12 109.7 . . ?
C2_12 C5_12 H5B_12 109.7 . . ?
O1_12 C5_12 H5B_12 109.7 . . ?
H5A_12 C5_12 H5B_12 108.2 . . ?
C4_2 O1_2 C5_2 111.1(6) . . ?
C4_2 O1_2 Cr02 122.2(5) . . ?
C5_2 O1_2 Cr02 118.1(5) . . ?
C3_2 C2_2 C5_2 114.0(7) . . ?
C3_2 C2_2 H2A_2 108.8 . . ?
C5_2 C2_2 H2A_2 108.8 . . ?
C3_2 C2_2 H2B_2 108.8 . . ?
C5_2 C2_2 H2B_2 108.8 . . ?
H2A_2 C2_2 H2B_2 107.7 . . ?
C2_2 C3_2 C4_2 109.6(8) . . ?
C2_2 C3_2 H3A_2 109.8 . . ?
C4_2 C3_2 H3A_2 109.8 . . ?
C2_2 C3_2 H3B_2 109.8 . . ?
C4_2 C3_2 H3B_2 109.8 . . ?
H3A_2 C3_2 H3B_2 108.2 . . ?
O1_2 C4_2 C3_2 100.2(7) . . ?
O1_2 C4_2 H4A_2 111.7 . . ?
C3_2 C4_2 H4A_2 111.7 . . ?
O1_2 C4_2 H4B_2 111.7 . . ?
C3_2 C4_2 H4B_2 111.7 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
O1_2 C5_2 C2_2 105.1(6) . . ?
O1_2 C5_2 H5A_2 110.7 . . ?
C2_2 C5_2 H5A_2 110.7 . . ?
O1_2 C5_2 H5B_2 110.7 . . ?
C2_2 C5_2 H5B_2 110.7 . . ?
H5A_2 C5_2 H5B_2 108.8 . . ?
C4_22 O1_22 C5_22 109.2(5) . . ?
C4_22 O1_22 Cr02 127.6(4) . . ?
C5_22 O1_22 Cr02 123.0(4) . . ?
C5_22 C2_22 C3_22 107.5(6) . . ?
C5_22 C2_22 H2A_22 110.2 . . ?
C3_22 C2_22 H2A_22 110.2 . . ?
C5_22 C2_22 H2B_22 110.2 . . ?
C3_22 C2_22 H2B_22 110.2 . . ?
H2A_22 C2_22 H2B_22 108.5 . . ?
C4_22 C3_22 C2_22 107.1(6) . . ?
C4_22 C3_22 H3A_22 110.3 . . ?
C2_22 C3_22 H3A_22 110.3 . . ?
C4_22 C3_22 H3B_22 110.3 . . ?
C2_22 C3_22 H3B_22 110.3 . . ?
H3A_22 C3_22 H3B_22 108.6 . . ?
O1_22 C4_22 C3_22 107.4(6) . . ?
O1_22 C4_22 H4A_22 110.2 . . ?
C3_22 C4_22 H4A_22 110.2 . . ?
O1_22 C4_22 H4B_22 110.2 . . ?
C3_22 C4_22 H4B_22 110.2 . . ?
H4A_22 C4_22 H4B_22 108.5 . . ?
C2_22 C5_22 O1_22 108.3(6) . . ?
C2_22 C5_22 H5A_22 110.0 . . ?
O1_22 C5_22 H5A_22 110.0 . . ?
C2_22 C5_22 H5B_22 110.0 . . ?
O1_22 C5_22 H5B_22 110.0 . . ?
H5A_22 C5_22 H5B_22 108.4 . . ?

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
C00M N00D C00F N00C 0.3(4) . . . . ?
C00P N00D C00F N00C -175.5(3) . . . . ?
C00M N00D C00F Cr02 -175.4(3) . . . . ?
C00P N00D C00F Cr02 8.8(5) . . . . ?
C00L N00C C00F N00D 0.0(4) . . . . ?
C00T N00C C00F N00D 176.9(3) . . . . ?
C00L N00C C00F Cr02 175.8(3) . . . . ?
C00T N00C C00F Cr02 -7.3(5) . . . . ?
C00I N00E C00G N00B 0.5(4) . . . . ?
C00R N00E C00G N00B 179.1(3) . . . . ?
C00I N00E C00G Cr03 -170.7(2) . . . . ?
C00R N00E C00G Cr03 7.8(5) . . . . ?
C00J N00B C00G N00E -0.5(3) . . . . ?
C00H N00B C00G N00E -177.6(3) . . . . ?
C00J N00B C00G Cr03 170.8(2) . . . . ?
C00H N00B C00G Cr03 -6.3(4) . . . . ?
C00G N00E C00I C00J -0.4(4) . . . . ?
C00R N00E C00I C00J -178.9(3) . . . . ?
C00G N00E C00I C00U 178.3(3) . . . . ?
C00R N00E C00I C00U -0.3(5) . . . . ?
N00E C00I C00J N00B 0.1(4) . . . . ?
C00U C00I C00J N00B -178.4(4) . . . . ?
N00E C00I C00J C00S 178.1(4) . . . . ?
C00U C00I C00J C00S -0.4(7) . . . . ?
C00G N00B C00J C00I 0.3(4) . . . . ?
C00H N00B C00J C00I 177.3(3) . . . . ?
C00G N00B C00J C00S -178.0(3) . . . . ?
C00H N00B C00J C00S -1.0(5) . . . . ?
C00O O009 C00K C00Q 0.2(4) . . . . ?
Cr01 O009 C00K C00Q -175.9(2) . . . . ?
C00F N00C C00L C00M -0.2(4) . . . . ?
C00T N00C C00L C00M -177.2(4) . . . . ?
C00F N00C C00L C00X 179.7(4) . . . . ?
C00T N00C C00L C00X 2.8(6) . . . . ?
N00C C00L C00M N00D 0.4(4) . . . . ?
C00X C00L C00M N00D -179.6(5) . . . . ?
N00C C00L C00M C00W -176.9(4) . . . . ?
C00X C00L C00M C00W 3.2(9) . . . . ?
C00F N00D C00M C00L -0.5(4) . . . . ?
C00P N00D C00M C00L 175.4(3) . . . . ?
C00F N00D C00M C00W 177.1(4) . . . . ?
C00P N00D C00M C00W -7.0(6) . . . . ?
C00K O009 C00O C00N 24.4(4) . . . . ?
Cr01 O009 C00O C00N -159.4(2) . . . . ?
C00Q C00N C00O O009 -38.4(4) . . . . ?
O009 C00K C00Q C00N -24.1(4) . . . . ?
C00O C00N C00Q C00K 38.1(4) . . . . ?
C5_1 O1_1 C2_1 C3_1 16.2 . . . . ?
O1_1 C2_1 C3_1 C4_1 -9.9 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.5 . . . . ?
C2_1 O1_1 C5_1 C4_1 -15.9 . . . . ?
C3_1 C4_1 C5_1 O1_1 9.1 . . . . ?
C5_12 C2_12 C3_12 C4_12 -9.9 . . . . ?
C2_12 C3_12 C4_12 O1_12 0.5 . . . . ?
C5_12 O1_12 C4_12 C3_12 9.1 . . . . ?
C3_12 C2_12 C5_12 O1_12 16.2 . . . . ?
C4_12 O1_12 C5_12 C2_12 -15.9 . . . . ?
C5_2 C2_2 C3_2 C4_2 4.1(15) . . . . ?
C5_2 O1_2 C4_2 C3_2 0.7(9) . . . . ?
Cr02 O1_2 C4_2 C3_2 -146.3(7) . . . . ?
C2_2 C3_2 C4_2 O1_2 -3.0(12) . . . . ?
C4_2 O1_2 C5_2 C2_2 1.3(10) . . . . ?
Cr02 O1_2 C5_2 C2_2 149.8(5) . . . . ?
C3_2 C2_2 C5_2 O1_2 -3.6(14) . . . . ?
C5_22 C2_22 C3_22 C4_22 -8.1(10) . . . . ?
C5_22 O1_22 C4_22 C3_22 -5.1(8) . . . . ?
Cr02 O1_22 C4_22 C3_22 169.3(6) . . . . ?
C2_22 C3_22 C4_22 O1_22 8.1(9) . . . . ?
C3_22 C2_22 C5_22 O1_22 5.0(9) . . . . ?
C4_22 O1_22 C5_22 C2_22 0.0(9) . . . . ?
Cr02 O1_22 C5_22 C2_22 -174.8(5) . . . . ?

_refine_diff_density_max         1.395
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2279743'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H25 Cl Cr N2'
_chemical_formula_sum            'C16 H25 Cl Cr N2'
_chemical_formula_weight         332.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.7164(2)
_cell_length_b                   13.4856(2)
_cell_length_c                   26.2318(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3437.19(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9486
_cell_measurement_theta_min      3.4050
_cell_measurement_theta_max      76.6310

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    6.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18250
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.370
_diffrn_reflns_theta_max         72.102
_diffrn_reflns_theta_full        72.000
_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             3382
_reflns_number_gt                3111
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0396P)²+3.1283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3382
_refine_ls_number_parameters     233
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.048
_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
C1_2 C 0.4237(2) 0.36986(14) 0.36812(8) 0.0246(4) Uani 1 1 d . . . . .
N1_2 N 0.33890(17) 0.40532(12) 0.33128(6) 0.0222(3) Uani 1 1 d . . . . .
C2_2 C 0.3784(2) 0.49998(14) 0.31584(8) 0.0245(4) Uani 1 1 d . . . . .
N2_2 N 0.51697(18) 0.44303(12) 0.37601(7) 0.0262(4) Uani 1 1 d . . . . .
C3_2 C 0.4923(2) 0.52337(14) 0.34345(8) 0.0259(4) Uani 1 1 d . . . . .
C4_2 C 0.3045(3) 0.56186(16) 0.27766(8) 0.0334(5) Uani 1 1 d . . . . .
H4A_2 H 0.346695 0.627815 0.276225 0.050 Uiso 1 1 calc R U . . .
H4B_2 H 0.207656 0.568135 0.287550 0.050 Uiso 1 1 calc R U . . .
H4C_2 H 0.310608 0.530383 0.244064 0.050 Uiso 1 1 calc R U . . .
C5_2 C 0.5778(2) 0.61533(16) 0.34037(9) 0.0329(5) Uani 1 1 d . . . . .
H5A_2 H 0.675507 0.597509 0.341461 0.049 Uiso 1 1 calc R U . . .
H5B_2 H 0.555957 0.658702 0.369234 0.049 Uiso 1 1 calc R U . . .
H5C_2 H 0.557874 0.650061 0.308393 0.049 Uiso 1 1 calc R U . . .
C6_2 C 0.2219(2) 0.34631(15) 0.31214(8) 0.0279(4) Uani 1 1 d . . . . .
H6_2 H 0.235074 0.277713 0.325772 0.033 Uiso 1 1 calc R U . . .
C7_2 C 0.0872(3) 0.38437(19) 0.33515(14) 0.0524(8) Uani 1 1 d . . . . .
H7A_2 H 0.011715 0.339958 0.325514 0.079 Uiso 1 1 calc R U . . .
H7B_2 H 0.068281 0.451236 0.322309 0.079 Uiso 1 1 calc R U . . .
H7C_2 H 0.095282 0.386290 0.372380 0.079 Uiso 1 1 calc R U . . .
C8_2 C 0.2195(4) 0.3367(2) 0.25516(10) 0.0592(9) Uani 1 1 d . . . . .
H8A_2 H 0.149538 0.288106 0.245225 0.089 Uiso 1 1 calc R U . . .
H8B_2 H 0.309949 0.314711 0.243117 0.089 Uiso 1 1 calc R U . . .
H8C_2 H 0.197464 0.401173 0.239931 0.089 Uiso 1 1 calc R U . . .
C9_2 C 0.6302(2) 0.42995(17) 0.41358(9) 0.0335(5) Uani 1 1 d . . . . .
H9_2 H 0.602956 0.372920 0.435754 0.040 Uiso 1 1 calc R U . . .
C10_2 C 0.6459(3) 0.51830(19) 0.44850(9) 0.0398(6) Uani 1 1 d . . . . .
H10A_2 H 0.699392 0.499094 0.478585 0.060 Uiso 1 1 calc R U . . .
H10B_2 H 0.554705 0.541417 0.459187 0.060 Uiso 1 1 calc R U . . .
H10C_2 H 0.693670 0.571710 0.430380 0.060 Uiso 1 1 calc R U . . .
C11_2 C 0.7615(3) 0.3996(2) 0.38743(9) 0.0401(5) Uani 1 1 d . . . . .
H11A_2 H 0.832131 0.385457 0.413101 0.060 Uiso 1 1 calc R U . . .
H11B_2 H 0.793054 0.453594 0.365295 0.060 Uiso 1 1 calc R U . . .
H11C_2 H 0.744922 0.340146 0.366886 0.060 Uiso 1 1 calc R U . . .
Cr1_1 Cr 0.42080(3) 0.22524(2) 0.39852(2) 0.02298(11) Uani 1 1 d . . . . .
Cl1_1 Cl 0.54301(6) 0.15372(4) 0.33348(2) 0.03754(16) Uani 1 1 d . . . . .
C1_3 C 0.3134(12) 0.2365(7) 0.4765(4) 0.0334(18) Uani 0.480(15) 1 d . U P A 1
H1_3 H 0.294473 0.299277 0.495504 0.040 Uiso 0.480(15) 1 calc R U P A 1
C2_3 C 0.4332(9) 0.1745(9) 0.4826(3) 0.0333(17) Uani 0.480(15) 1 d . U P A 1
H2_3 H 0.511489 0.186396 0.506577 0.040 Uiso 0.480(15) 1 calc R U P A 1
C3_3 C 0.4113(8) 0.0887(6) 0.4531(3) 0.0269(15) Uani 0.480(15) 1 d . U P A 1
H3_3 H 0.473304 0.034751 0.449340 0.032 Uiso 0.480(15) 1 calc R U P A 1
C4_3 C 0.2798(9) 0.0977(9) 0.4301(4) 0.0256(16) Uani 0.480(15) 1 d . U P A 1
H4_3 H 0.238899 0.046218 0.410544 0.031 Uiso 0.480(15) 1 calc R U P A 1
C5_3 C 0.2169(17) 0.1872(9) 0.4386(6) 0.0280(19) Uani 0.480(15) 1 d . U P A 1
H5_3 H 0.121660 0.207935 0.428851 0.034 Uiso 0.480(15) 1 calc R U P A 1
C1_4 C 0.2803(8) 0.2503(8) 0.4677(4) 0.0346(17) Uani 0.520(15) 1 d . U P A 2
H1_4 H 0.231206 0.313054 0.476761 0.042 Uiso 0.520(15) 1 calc R U P A 2
C2_4 C 0.4068(8) 0.2170(8) 0.4877(2) 0.0335(15) Uani 0.520(15) 1 d . U P A 2
H2_4 H 0.465450 0.252529 0.510125 0.040 Uiso 0.520(15) 1 calc R U P A 2
C3_4 C 0.4300(8) 0.1210(8) 0.4681(3) 0.0388(17) Uani 0.520(15) 1 d . U P A 2
H3_4 H 0.509202 0.077032 0.477173 0.047 Uiso 0.520(15) 1 calc R U P A 2
C4_4 C 0.3152(11) 0.0929(8) 0.4384(4) 0.0372(18) Uani 0.520(15) 1 d . U P A 2
H4_4 H 0.295110 0.026036 0.423650 0.045 Uiso 0.520(15) 1 calc R U P A 2
C5_4 C 0.2256(17) 0.1703(10) 0.4445(6) 0.035(2) Uani 0.520(15) 1 d . U P A 2
H5_4 H 0.132635 0.167876 0.433387 0.042 Uiso 0.520(15) 1 calc R U P A 2


_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
C1_2 N2_2 1.355(3) . ?
C1_2 N1_2 1.357(3) . ?
C1_2 Cr1_1 2.107(2) . ?
N1_2 C2_2 1.393(2) . ?
N1_2 C6_2 1.476(3) . ?
C2_2 C3_2 1.360(3) . ?
C2_2 C4_2 1.488(3) . ?
N2_2 C3_2 1.400(3) . ?
N2_2 C9_2 1.488(3) . ?
C3_2 C5_2 1.495(3) . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 C8_2 1.500(3) . ?
C6_2 C7_2 1.530(3) . ?
C6_2 H6_2 1.0000 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 C11_2 1.505(3) . ?
C9_2 C10_2 1.510(3) . ?
C9_2 H9_2 1.0000 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
Cr1_1 Cl1_1 2.2915(6) . ?
Cr1_1 C1_4 2.295(10) . ?
Cr1_1 C1_3 2.300(9) . ?
Cr1_1 C5_3 2.302(16) . ?
Cr1_1 C3_4 2.305(6) . ?
Cr1_1 C4_4 2.309(10) . ?
Cr1_1 C2_3 2.313(6) . ?
Cr1_1 C3_3 2.334(6) . ?
Cr1_1 C2_4 2.345(6) . ?
Cr1_1 C4_3 2.350(10) . ?
Cr1_1 C5_4 2.367(16) . ?
C1_3 C2_3 1.442(11) . ?
C1_3 C5_3 1.52(2) . ?
C1_3 H1_3 1.0000 . ?
C2_3 C3_3 1.408(9) . ?
C2_3 H2_3 1.0000 . ?
C3_3 C4_3 1.419(8) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.372(14) . ?
C4_3 H4_3 0.9500 . ?
C5_3 H5_3 1.0000 . ?
C1_4 C5_4 1.35(2) . ?
C1_4 C2_4 1.410(8) . ?
C1_4 H1_4 1.0000 . ?
C2_4 C3_4 1.411(9) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.413(11) . ?
C3_4 H3_4 1.0000 . ?
C4_4 C5_4 1.369(15) . ?
C4_4 H4_4 1.0000 . ?
C5_4 H5_4 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
N2_2 C1_2 N1_2 104.96(17) . . ?
N2_2 C1_2 Cr1_1 128.68(15) . . ?
N1_2 C1_2 Cr1_1 125.98(14) . . ?
C1_2 N1_2 C2_2 111.28(17) . . ?
C1_2 N1_2 C6_2 121.34(16) . . ?
C2_2 N1_2 C6_2 127.39(17) . . ?
C3_2 C2_2 N1_2 106.36(17) . . ?
C3_2 C2_2 C4_2 128.38(19) . . ?
N1_2 C2_2 C4_2 125.24(19) . . ?
C1_2 N2_2 C3_2 110.84(17) . . ?
C1_2 N2_2 C9_2 120.62(17) . . ?
C3_2 N2_2 C9_2 128.48(18) . . ?
C2_2 C3_2 N2_2 106.54(17) . . ?
C2_2 C3_2 C5_2 128.01(19) . . ?
N2_2 C3_2 C5_2 125.45(19) . . ?
C2_2 C4_2 H4A_2 109.5 . . ?
C2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C3_2 C5_2 H5A_2 109.5 . . ?
C3_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C3_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
N1_2 C6_2 C8_2 113.4(2) . . ?
N1_2 C6_2 C7_2 110.11(17) . . ?
C8_2 C6_2 C7_2 114.1(2) . . ?
N1_2 C6_2 H6_2 106.2 . . ?
C8_2 C6_2 H6_2 106.2 . . ?
C7_2 C6_2 H6_2 106.2 . . ?
C6_2 C7_2 H7A_2 109.5 . . ?
C6_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C6_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C6_2 C8_2 H8A_2 109.5 . . ?
C6_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C6_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
N2_2 C9_2 C11_2 110.93(19) . . ?
N2_2 C9_2 C10_2 112.51(19) . . ?
C11_2 C9_2 C10_2 113.9(2) . . ?
N2_2 C9_2 H9_2 106.3 . . ?
C11_2 C9_2 H9_2 106.3 . . ?
C10_2 C9_2 H9_2 106.3 . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C9_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C9_2 C11_2 H11A_2 109.5 . . ?
C9_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C9_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C1_2 Cr1_1 Cl1_1 95.79(6) . . ?
C1_2 Cr1_1 C1_4 99.8(3) . . ?
Cl1_1 Cr1_1 C1_4 163.5(3) . . ?
C1_2 Cr1_1 C1_3 106.3(3) . . ?
Cl1_1 Cr1_1 C1_3 157.6(3) . . ?
C1_2 Cr1_1 C5_3 113.0(3) . . ?
Cl1_1 Cr1_1 C5_3 133.8(4) . . ?
C1_3 Cr1_1 C5_3 38.5(5) . . ?
C1_2 Cr1_1 C3_4 149.7(3) . . ?
Cl1_1 Cr1_1 C3_4 108.2(2) . . ?
C1_4 Cr1_1 C3_4 59.2(3) . . ?
C1_2 Cr1_1 C4_4 153.2(3) . . ?
Cl1_1 Cr1_1 C4_4 104.0(3) . . ?
C1_4 Cr1_1 C4_4 59.5(4) . . ?
C3_4 Cr1_1 C4_4 35.7(3) . . ?
C1_2 Cr1_1 C2_3 129.3(3) . . ?
Cl1_1 Cr1_1 C2_3 124.0(3) . . ?
C1_3 Cr1_1 C2_3 36.4(3) . . ?
C5_3 Cr1_1 C2_3 62.8(4) . . ?
C1_2 Cr1_1 C3_3 164.3(2) . . ?
Cl1_1 Cr1_1 C3_3 98.4(2) . . ?
C1_3 Cr1_1 C3_3 59.3(3) . . ?
C5_3 Cr1_1 C3_3 60.6(4) . . ?
C2_3 Cr1_1 C3_3 35.3(2) . . ?
C1_2 Cr1_1 C2_4 115.0(3) . . ?
Cl1_1 Cr1_1 C2_4 138.8(2) . . ?
C1_4 Cr1_1 C2_4 35.4(2) . . ?
C3_4 Cr1_1 C2_4 35.3(2) . . ?
C4_4 Cr1_1 C2_4 59.1(3) . . ?
C1_2 Cr1_1 C4_3 145.0(2) . . ?
Cl1_1 Cr1_1 C4_3 104.9(3) . . ?
C1_3 Cr1_1 C4_3 58.0(4) . . ?
C5_3 Cr1_1 C4_3 34.3(3) . . ?
C2_3 Cr1_1 C4_3 58.5(3) . . ?
C3_3 Cr1_1 C4_3 35.3(2) . . ?
C1_2 Cr1_1 C5_4 119.6(3) . . ?
Cl1_1 Cr1_1 C5_4 131.5(4) . . ?
C1_4 Cr1_1 C5_4 33.5(5) . . ?
C3_4 Cr1_1 C5_4 55.7(4) . . ?
C4_4 Cr1_1 C5_4 34.0(3) . . ?
C2_4 Cr1_1 C5_4 55.3(4) . . ?
C2_3 C1_3 C5_3 108.5(9) . . ?
C2_3 C1_3 Cr1_1 72.3(5) . . ?
C5_3 C1_3 Cr1_1 70.8(8) . . ?
C2_3 C1_3 H1_3 125.7 . . ?
C5_3 C1_3 H1_3 125.7 . . ?
Cr1_1 C1_3 H1_3 125.7 . . ?
C3_3 C2_3 C1_3 107.1(6) . . ?
C3_3 C2_3 Cr1_1 73.2(4) . . ?
C1_3 C2_3 Cr1_1 71.3(4) . . ?
C3_3 C2_3 H2_3 126.3 . . ?
C1_3 C2_3 H2_3 126.3 . . ?
Cr1_1 C2_3 H2_3 126.3 . . ?
C2_3 C3_3 C4_3 107.5(8) . . ?
C2_3 C3_3 Cr1_1 71.5(3) . . ?
C4_3 C3_3 Cr1_1 73.0(5) . . ?
C2_3 C3_3 H3_3 126.3 . . ?
C4_3 C3_3 H3_3 126.3 . . ?
Cr1_1 C3_3 H3_3 121.0 . . ?
C5_3 C4_3 C3_3 114.0(10) . . ?
C5_3 C4_3 Cr1_1 70.9(8) . . ?
C3_3 C4_3 Cr1_1 71.8(4) . . ?
C5_3 C4_3 H4_3 123.0 . . ?
C3_3 C4_3 H4_3 123.0 . . ?
Cr1_1 C4_3 H4_3 126.0 . . ?
C4_3 C5_3 C1_3 102.5(11) . . ?
C4_3 C5_3 Cr1_1 74.8(8) . . ?
C1_3 C5_3 Cr1_1 70.7(8) . . ?
C4_3 C5_3 H5_3 128.1 . . ?
C1_3 C5_3 H5_3 128.1 . . ?
Cr1_1 C5_3 H5_3 128.1 . . ?
C5_4 C1_4 C2_4 104.8(10) . . ?
C5_4 C1_4 Cr1_1 76.1(9) . . ?
C2_4 C1_4 Cr1_1 74.2(5) . . ?
C5_4 C1_4 H1_4 126.6 . . ?
C2_4 C1_4 H1_4 126.6 . . ?
Cr1_1 C1_4 H1_4 126.6 . . ?
C1_4 C2_4 C3_4 107.3(7) . . ?
C1_4 C2_4 Cr1_1 70.4(5) . . ?
C3_4 C2_4 Cr1_1 70.8(3) . . ?
C1_4 C2_4 H2_4 126.4 . . ?
C3_4 C2_4 H2_4 126.4 . . ?
Cr1_1 C2_4 H2_4 124.0 . . ?
C2_4 C3_4 C4_4 108.7(7) . . ?
C2_4 C3_4 Cr1_1 73.9(4) . . ?
C4_4 C3_4 Cr1_1 72.3(5) . . ?
C2_4 C3_4 H3_4 125.5 . . ?
C4_4 C3_4 H3_4 125.5 . . ?
Cr1_1 C3_4 H3_4 125.5 . . ?
C5_4 C4_4 C3_4 103.4(10) . . ?
C5_4 C4_4 Cr1_1 75.3(8) . . ?
C3_4 C4_4 Cr1_1 72.0(5) . . ?
C5_4 C4_4 H4_4 127.5 . . ?
C3_4 C4_4 H4_4 127.5 . . ?
Cr1_1 C4_4 H4_4 127.5 . . ?
C1_4 C5_4 C4_4 114.4(13) . . ?
C1_4 C5_4 Cr1_1 70.3(8) . . ?
C4_4 C5_4 Cr1_1 70.7(8) . . ?
C1_4 C5_4 H5_4 122.8 . . ?
C4_4 C5_4 H5_4 122.8 . . ?
Cr1_1 C5_4 H5_4 128.0 . . ?

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_2 C1_2 N1_2 C2_2 0.2(2) . . . . ?
Cr1_1 C1_2 N1_2 C2_2 -173.14(14) . . . . ?
N2_2 C1_2 N1_2 C6_2 -179.76(17) . . . . ?
Cr1_1 C1_2 N1_2 C6_2 6.9(3) . . . . ?
C1_2 N1_2 C2_2 C3_2 0.9(2) . . . . ?
C6_2 N1_2 C2_2 C3_2 -179.17(18) . . . . ?
C1_2 N1_2 C2_2 C4_2 -177.42(19) . . . . ?
C6_2 N1_2 C2_2 C4_2 2.5(3) . . . . ?
N1_2 C1_2 N2_2 C3_2 -1.2(2) . . . . ?
Cr1_1 C1_2 N2_2 C3_2 171.91(15) . . . . ?
N1_2 C1_2 N2_2 C9_2 -178.65(18) . . . . ?
Cr1_1 C1_2 N2_2 C9_2 -5.5(3) . . . . ?
N1_2 C2_2 C3_2 N2_2 -1.5(2) . . . . ?
C4_2 C2_2 C3_2 N2_2 176.7(2) . . . . ?
N1_2 C2_2 C3_2 C5_2 177.9(2) . . . . ?
C4_2 C2_2 C3_2 C5_2 -3.9(4) . . . . ?
C1_2 N2_2 C3_2 C2_2 1.8(2) . . . . ?
C9_2 N2_2 C3_2 C2_2 178.95(19) . . . . ?
C1_2 N2_2 C3_2 C5_2 -177.71(19) . . . . ?
C9_2 N2_2 C3_2 C5_2 -0.5(3) . . . . ?
C1_2 N1_2 C6_2 C8_2 -127.9(2) . . . . ?
C2_2 N1_2 C6_2 C8_2 52.1(3) . . . . ?
C1_2 N1_2 C6_2 C7_2 102.8(2) . . . . ?
C2_2 N1_2 C6_2 C7_2 -77.1(3) . . . . ?
C1_2 N2_2 C9_2 C11_2 98.4(2) . . . . ?
C3_2 N2_2 C9_2 C11_2 -78.6(3) . . . . ?
C1_2 N2_2 C9_2 C10_2 -132.7(2) . . . . ?
C3_2 N2_2 C9_2 C10_2 50.4(3) . . . . ?
C5_3 C1_3 C2_3 C3_3 -3.2(10) . . . . ?
Cr1_1 C1_3 C2_3 C3_3 -65.0(4) . . . . ?
C5_3 C1_3 C2_3 Cr1_1 61.8(8) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.9(8) . . . . ?
Cr1_1 C2_3 C3_3 C4_3 -64.6(5) . . . . ?
C1_3 C2_3 C3_3 Cr1_1 63.7(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 5.3(10) . . . . ?
Cr1_1 C3_3 C4_3 C5_3 -58.4(8) . . . . ?
C2_3 C3_3 C4_3 Cr1_1 63.7(4) . . . . ?
C3_3 C4_3 C5_3 C1_3 -6.8(12) . . . . ?
Cr1_1 C4_3 C5_3 C1_3 -65.7(8) . . . . ?
C3_3 C4_3 C5_3 Cr1_1 58.9(7) . . . . ?
C2_3 C1_3 C5_3 C4_3 6.0(13) . . . . ?
Cr1_1 C1_3 C5_3 C4_3 68.8(8) . . . . ?
C2_3 C1_3 C5_3 Cr1_1 -62.8(6) . . . . ?
C5_4 C1_4 C2_4 C3_4 9.0(12) . . . . ?
Cr1_1 C1_4 C2_4 C3_4 -61.6(4) . . . . ?
C5_4 C1_4 C2_4 Cr1_1 70.6(10) . . . . ?
C1_4 C2_4 C3_4 C4_4 -3.1(8) . . . . ?
Cr1_1 C2_4 C3_4 C4_4 -64.4(5) . . . . ?
C1_4 C2_4 C3_4 Cr1_1 61.3(5) . . . . ?
C2_4 C3_4 C4_4 C5_4 -4.0(9) . . . . ?
Cr1_1 C3_4 C4_4 C5_4 -69.4(7) . . . . ?
C2_4 C3_4 C4_4 Cr1_1 65.4(5) . . . . ?
C2_4 C1_4 C5_4 C4_4 -12.5(15) . . . . ?
Cr1_1 C1_4 C5_4 C4_4 56.8(10) . . . . ?
C2_4 C1_4 C5_4 Cr1_1 -69.2(6) . . . . ?
C3_4 C4_4 C5_4 C1_4 10.4(14) . . . . ?
Cr1_1 C4_4 C5_4 C1_4 -56.6(11) . . . . ?
C3_4 C4_4 C5_4 Cr1_1 67.0(6) . . . . ?

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_compound_8
_database_code_depnum_ccdc_archive 'CCDC 2279744'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H27 Cl Cr N2'
_chemical_formula_sum            'C17 H27 Cl Cr N2'
_chemical_formula_weight         346.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.3556(2)
_cell_length_b                   15.6072(4)
_cell_length_c                   27.4722(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.100(2)
_cell_angle_gamma                90
_cell_volume                     3581.92(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22648
_cell_measurement_theta_min      3.1850
_cell_measurement_theta_max      77.2040

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    6.573
_shelx_estimated_absorpt_T_min   0.270
_shelx_estimated_absorpt_T_max   0.460
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            32738
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.218
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_full        66.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6366
_reflns_number_gt                5712
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.1267P)²+5.9284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6366
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1900
_refine_ls_wR_factor_gt          0.1855
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
C1_1 C 0.6170(4) 0.2780(2) 0.25138(14) 0.0215(8) Uani 1 1 d . . . . .
C2_1 C 0.5951(5) 0.3478(2) 0.28312(14) 0.0229(8) Uani 1 1 d . . . . .
C3_1 C 0.4937(4) 0.4087(2) 0.25903(14) 0.0217(8) Uani 1 1 d . . . . .
C4_1 C 0.4556(5) 0.3770(2) 0.21189(14) 0.0241(8) Uani 1 1 d . . . . .
C5_1 C 0.5266(5) 0.2944(3) 0.20754(14) 0.0240(8) Uani 1 1 d . . . . .
C6_1 C 0.7243(5) 0.2019(3) 0.26193(17) 0.0326(9) Uani 1 1 d . . . . .
H6A_1 H 0.728663 0.165321 0.232990 0.049 Uiso 1 1 calc R U . . .
H6B_1 H 0.681427 0.169027 0.289129 0.049 Uiso 1 1 calc R U . . .
H6C_1 H 0.832293 0.222060 0.270492 0.049 Uiso 1 1 calc R U . . .
C7_1 C 0.6716(5) 0.3584(3) 0.33234(15) 0.0274(9) Uani 1 1 d . . . . .
H7A_1 H 0.730268 0.306122 0.341111 0.041 Uiso 1 1 calc R U . . .
H7B_1 H 0.588698 0.369132 0.356367 0.041 Uiso 1 1 calc R U . . .
H7C_1 H 0.745856 0.406985 0.331848 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.4467(5) 0.4933(3) 0.28041(16) 0.0284(9) Uani 1 1 d . . . . .
H8A_1 H 0.534969 0.534063 0.277195 0.043 Uiso 1 1 calc R U . . .
H8B_1 H 0.422677 0.485736 0.314926 0.043 Uiso 1 1 calc R U . . .
H8C_1 H 0.351622 0.515226 0.263074 0.043 Uiso 1 1 calc R U . . .
C9_1 C 0.3622(5) 0.4234(3) 0.17267(15) 0.0302(9) Uani 1 1 d . . . . .
H9A_1 H 0.436465 0.451786 0.150685 0.045 Uiso 1 1 calc R U . . .
H9B_1 H 0.292994 0.466403 0.187543 0.045 Uiso 1 1 calc R U . . .
H9C_1 H 0.296303 0.382315 0.154242 0.045 Uiso 1 1 calc R U . . .
C10_1 C 0.5249(5) 0.2388(3) 0.16298(16) 0.0316(9) Uani 1 1 d . . . . .
H10A_1 H 0.426857 0.249568 0.143821 0.047 Uiso 1 1 calc R U . . .
H10B_1 H 0.528546 0.178411 0.172752 0.047 Uiso 1 1 calc R U . . .
H10C_1 H 0.618288 0.252025 0.143281 0.047 Uiso 1 1 calc R U . . .
C1_2 C 0.8453(5) 0.1344(2) 0.44572(15) 0.0234(8) Uani 1 1 d . . . . .
C2_2 C 0.6797(4) 0.1317(2) 0.45815(14) 0.0213(8) Uani 1 1 d . . . . .
C3_2 C 0.6702(5) 0.1139(2) 0.50909(14) 0.0206(8) Uani 1 1 d . . . . .
C4_2 C 0.8270(5) 0.1112(2) 0.52815(15) 0.0247(8) Uani 1 1 d . . . . .
C5_2 C 0.9354(5) 0.1227(2) 0.48884(16) 0.0253(8) Uani 1 1 d . . . . .
C6_2 C 0.9064(6) 0.1444(3) 0.39510(17) 0.0383(11) Uani 1 1 d . . . . .
H6A_2 H 0.908236 0.088351 0.379044 0.057 Uiso 1 1 calc R U . . .
H6B_2 H 1.015001 0.168141 0.396537 0.057 Uiso 1 1 calc R U . . .
H6C_2 H 0.835991 0.183251 0.376611 0.057 Uiso 1 1 calc R U . . .
C7_2 C 0.5442(5) 0.1356(3) 0.42181(16) 0.0315(9) Uani 1 1 d . . . . .
H7A_2 H 0.545735 0.190928 0.405008 0.047 Uiso 1 1 calc R U . . .
H7B_2 H 0.442498 0.128993 0.438607 0.047 Uiso 1 1 calc R U . . .
H7C_2 H 0.555562 0.089281 0.398008 0.047 Uiso 1 1 calc R U . . .
C8_2 C 0.5201(5) 0.0994(3) 0.53782(16) 0.0320(9) Uani 1 1 d . . . . .
H8A_2 H 0.427213 0.120950 0.519244 0.048 Uiso 1 1 calc R U . . .
H8B_2 H 0.528933 0.129877 0.568938 0.048 Uiso 1 1 calc R U . . .
H8C_2 H 0.506738 0.037951 0.543899 0.048 Uiso 1 1 calc R U . . .
C9_2 C 0.8777(6) 0.0940(3) 0.58029(17) 0.0378(10) Uani 1 1 d . . . . .
H9A_2 H 0.913211 0.034375 0.583487 0.057 Uiso 1 1 calc R U . . .
H9B_2 H 0.786937 0.103943 0.601641 0.057 Uiso 1 1 calc R U . . .
H9C_2 H 0.965819 0.132446 0.589564 0.057 Uiso 1 1 calc R U . . .
C10_2 C 1.1146(5) 0.1206(3) 0.4944(2) 0.0418(12) Uani 1 1 d . . . . .
H10A_2 H 1.150093 0.061346 0.499474 0.063 Uiso 1 1 calc R U . . .
H10B_2 H 1.147537 0.155476 0.522548 0.063 Uiso 1 1 calc R U . . .
H10C_2 H 1.162919 0.143576 0.464968 0.063 Uiso 1 1 calc R U . . .
Cr1_3 Cr 0.34645(7) 0.28534(4) 0.26981(2) 0.0198(2) Uani 1 1 d . . . . .
Cl1_3 Cl 0.21335(12) 0.31747(6) 0.34075(4) 0.0313(3) Uani 1 1 d . . . . .
Cr1_4 Cr 0.78873(7) 0.24694(4) 0.49751(2) 0.0184(2) Uani 1 1 d . . . . .
Cl1_4 Cl 0.95092(12) 0.32136(6) 0.55220(4) 0.0311(3) Uani 1 1 d . . . . .
C1_5 C 0.2105(4) 0.1762(2) 0.24922(13) 0.0216(8) Uani 1 1 d . . . . .
N1_5 N 0.1124(4) 0.1652(2) 0.20997(12) 0.0220(7) Uani 1 1 d . . . . .
C2_5 C 0.0445(4) 0.0834(2) 0.20877(14) 0.0212(8) Uani 1 1 d . . . . .
N2_5 N 0.2023(4) 0.1005(2) 0.27282(11) 0.0215(7) Uani 1 1 d . . . . .
C3_5 C 0.1014(4) 0.0425(2) 0.24866(15) 0.0226(8) Uani 1 1 d . . . . .
C4_5 C 0.0731(5) 0.2326(3) 0.17506(15) 0.0290(9) Uani 1 1 d . . . . .
H4A_5 H 0.105617 0.214817 0.142506 0.044 Uiso 1 1 calc R U . . .
H4B_5 H 0.129778 0.285301 0.184312 0.044 Uiso 1 1 calc R U . . .
H4C_5 H -0.042575 0.243074 0.174881 0.044 Uiso 1 1 calc R U . . .
C5_5 C -0.0674(5) 0.0559(3) 0.16885(15) 0.0266(8) Uani 1 1 d . . . . .
H5A_5 H -0.017143 0.065209 0.137349 0.040 Uiso 1 1 calc R U . . .
H5B_5 H -0.166329 0.089432 0.170329 0.040 Uiso 1 1 calc R U . . .
H5C_5 H -0.092323 -0.005088 0.172628 0.040 Uiso 1 1 calc R U . . .
C6_5 C 0.0721(5) -0.0457(2) 0.26738(16) 0.0288(9) Uani 1 1 d . . . . .
H6A_5 H 0.000442 -0.076338 0.244708 0.043 Uiso 1 1 calc R U . . .
H6B_5 H 0.022579 -0.042260 0.299365 0.043 Uiso 1 1 calc R U . . .
H6C_5 H 0.174035 -0.076506 0.270356 0.043 Uiso 1 1 calc R U . . .
C7_5 C 0.2908(5) 0.0818(3) 0.31776(15) 0.0278(9) Uani 1 1 d . . . . .
H7A_5 H 0.367124 0.035407 0.312042 0.042 Uiso 1 1 calc R U . . .
H7B_5 H 0.215975 0.064378 0.342938 0.042 Uiso 1 1 calc R U . . .
H7C_5 H 0.348906 0.133208 0.328538 0.042 Uiso 1 1 calc R U . . .
C1_6 C 0.6715(4) 0.3539(2) 0.46530(13) 0.0187(7) Uani 1 1 d . . . . .
N1_6 N 0.7446(3) 0.42318(19) 0.44515(11) 0.0178(6) Uani 1 1 d . . . . .
C2_6 C 0.6357(4) 0.4853(2) 0.43068(13) 0.0190(7) Uani 1 1 d . . . . .
N2_6 N 0.5149(4) 0.37416(19) 0.46233(11) 0.0183(6) Uani 1 1 d . . . . .
C3_6 C 0.4881(4) 0.4541(2) 0.44157(13) 0.0195(7) Uani 1 1 d . . . . .
C4_6 C 0.9180(4) 0.4292(3) 0.43803(14) 0.0225(8) Uani 1 1 d . . . . .
H4A_6 H 0.942229 0.414920 0.404228 0.034 Uiso 1 1 calc R U . . .
H4B_6 H 0.973534 0.389056 0.459971 0.034 Uiso 1 1 calc R U . . .
H4C_6 H 0.954085 0.487728 0.445157 0.034 Uiso 1 1 calc R U . . .
C5_6 C 0.6807(5) 0.5658(2) 0.40552(14) 0.0238(8) Uani 1 1 d . . . . .
H5A_6 H 0.714357 0.552518 0.372394 0.036 Uiso 1 1 calc R U . . .
H5B_6 H 0.768981 0.593445 0.423476 0.036 Uiso 1 1 calc R U . . .
H5C_6 H 0.588296 0.604460 0.404110 0.036 Uiso 1 1 calc R U . . .
C6_6 C 0.3262(4) 0.4909(3) 0.43389(14) 0.0238(8) Uani 1 1 d . . . . .
H6A_6 H 0.335169 0.547566 0.418769 0.036 Uiso 1 1 calc R U . . .
H6B_6 H 0.273485 0.496462 0.465299 0.036 Uiso 1 1 calc R U . . .
H6C_6 H 0.262789 0.453183 0.412527 0.036 Uiso 1 1 calc R U . . .
C7_6 C 0.3848(4) 0.3187(2) 0.47823(15) 0.0240(8) Uani 1 1 d . . . . .
H7A_6 H 0.320849 0.300286 0.449848 0.036 Uiso 1 1 calc R U . . .
H7B_6 H 0.316689 0.350402 0.500629 0.036 Uiso 1 1 calc R U . . .
H7C_6 H 0.429726 0.268395 0.494856 0.036 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
C1_1 C2_1 1.409(5) . ?
C1_1 C5_1 1.433(6) . ?
C1_1 C6_1 1.513(6) . ?
C1_1 Cr1_3 2.329(4) . ?
C2_1 C3_1 1.428(6) . ?
C2_1 C7_1 1.494(6) . ?
C2_1 Cr1_3 2.318(4) . ?
C3_1 C4_1 1.417(5) . ?
C3_1 C8_1 1.500(5) . ?
C3_1 Cr1_3 2.306(4) . ?
C4_1 C5_1 1.425(6) . ?
C4_1 C9_1 1.504(6) . ?
C4_1 Cr1_3 2.338(4) . ?
C5_1 C10_1 1.501(5) . ?
C5_1 Cr1_3 2.305(4) . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C1_2 C5_2 1.403(6) . ?
C1_2 C2_2 1.432(5) . ?
C1_2 C6_2 1.499(6) . ?
C1_2 Cr1_4 2.315(4) . ?
C2_2 C3_2 1.430(5) . ?
C2_2 C7_2 1.496(6) . ?
C2_2 Cr1_4 2.280(4) . ?
C3_2 C4_2 1.402(5) . ?
C3_2 C8_2 1.512(5) . ?
C3_2 Cr1_4 2.326(4) . ?
C4_2 C5_2 1.434(6) . ?
C4_2 C9_2 1.510(6) . ?
C4_2 Cr1_4 2.299(4) . ?
C5_2 C10_2 1.503(6) . ?
C5_2 Cr1_4 2.309(4) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
Cr1_3 C1_5 2.119(4) . ?
Cr1_3 Cl1_3 2.3173(11) . ?
Cr1_4 C1_6 2.120(4) . ?
Cr1_4 Cl1_4 2.3162(11) . ?
C1_5 N2_5 1.350(5) . ?
C1_5 N1_5 1.353(5) . ?
N1_5 C2_5 1.398(5) . ?
N1_5 C4_5 1.456(5) . ?
C2_5 C3_5 1.347(6) . ?
C2_5 C5_5 1.491(5) . ?
N2_5 C3_5 1.396(5) . ?
N2_5 C7_5 1.456(5) . ?
C3_5 C6_5 1.491(5) . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C1_6 N2_6 1.347(5) . ?
C1_6 N1_6 1.365(5) . ?
N1_6 C2_6 1.383(5) . ?
N1_6 C4_6 1.469(4) . ?
C2_6 C3_6 1.365(5) . ?
C2_6 C5_6 1.485(5) . ?
N2_6 C3_6 1.388(5) . ?
N2_6 C7_6 1.462(5) . ?
C3_6 C6_6 1.481(5) . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_6 0.9800 . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 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
C2_1 C1_1 C5_1 108.0(3) . . ?
C2_1 C1_1 C6_1 124.9(4) . . ?
C5_1 C1_1 C6_1 127.0(4) . . ?
C2_1 C1_1 Cr1_3 71.9(2) . . ?
C5_1 C1_1 Cr1_3 71.1(2) . . ?
C6_1 C1_1 Cr1_3 124.8(3) . . ?
C1_1 C2_1 C3_1 108.1(3) . . ?
C1_1 C2_1 C7_1 126.0(4) . . ?
C3_1 C2_1 C7_1 125.9(3) . . ?
C1_1 C2_1 Cr1_3 72.8(2) . . ?
C3_1 C2_1 Cr1_3 71.6(2) . . ?
C7_1 C2_1 Cr1_3 123.8(3) . . ?
C4_1 C3_1 C2_1 108.2(3) . . ?
C4_1 C3_1 C8_1 127.5(4) . . ?
C2_1 C3_1 C8_1 124.2(3) . . ?
C4_1 C3_1 Cr1_3 73.5(2) . . ?
C2_1 C3_1 Cr1_3 72.5(2) . . ?
C8_1 C3_1 Cr1_3 122.7(3) . . ?
C3_1 C4_1 C5_1 107.8(3) . . ?
C3_1 C4_1 C9_1 126.2(4) . . ?
C5_1 C4_1 C9_1 125.9(4) . . ?
C3_1 C4_1 Cr1_3 71.0(2) . . ?
C5_1 C4_1 Cr1_3 70.9(2) . . ?
C9_1 C4_1 Cr1_3 125.4(3) . . ?
C4_1 C5_1 C1_1 107.8(3) . . ?
C4_1 C5_1 C10_1 126.5(4) . . ?
C1_1 C5_1 C10_1 125.4(4) . . ?
C4_1 C5_1 Cr1_3 73.4(2) . . ?
C1_1 C5_1 Cr1_3 72.9(2) . . ?
C10_1 C5_1 Cr1_3 125.0(3) . . ?
C1_1 C6_1 H6A_1 109.5 . . ?
C1_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C1_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C2_1 C7_1 H7A_1 109.5 . . ?
C2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C3_1 C8_1 H8A_1 109.5 . . ?
C3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C4_1 C9_1 H9A_1 109.5 . . ?
C4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C5_1 C10_1 H10A_1 109.5 . . ?
C5_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C5_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C5_2 C1_2 C2_2 107.4(3) . . ?
C5_2 C1_2 C6_2 127.6(4) . . ?
C2_2 C1_2 C6_2 124.9(4) . . ?
C5_2 C1_2 Cr1_4 72.1(2) . . ?
C2_2 C1_2 Cr1_4 70.5(2) . . ?
C6_2 C1_2 Cr1_4 124.7(3) . . ?
C3_2 C2_2 C1_2 108.1(3) . . ?
C3_2 C2_2 C7_2 127.2(4) . . ?
C1_2 C2_2 C7_2 124.2(4) . . ?
C3_2 C2_2 Cr1_4 73.7(2) . . ?
C1_2 C2_2 Cr1_4 73.2(2) . . ?
C7_2 C2_2 Cr1_4 125.1(3) . . ?
C4_2 C3_2 C2_2 107.6(3) . . ?
C4_2 C3_2 C8_2 125.4(4) . . ?
C2_2 C3_2 C8_2 127.0(4) . . ?
C4_2 C3_2 Cr1_4 71.3(2) . . ?
C2_2 C3_2 Cr1_4 70.2(2) . . ?
C8_2 C3_2 Cr1_4 124.4(3) . . ?
C3_2 C4_2 C5_2 108.3(3) . . ?
C3_2 C4_2 C9_2 127.1(4) . . ?
C5_2 C4_2 C9_2 124.5(4) . . ?
C3_2 C4_2 Cr1_4 73.4(2) . . ?
C5_2 C4_2 Cr1_4 72.2(2) . . ?
C9_2 C4_2 Cr1_4 123.1(3) . . ?
C1_2 C5_2 C4_2 108.4(3) . . ?
C1_2 C5_2 C10_2 127.3(4) . . ?
C4_2 C5_2 C10_2 124.3(4) . . ?
C1_2 C5_2 Cr1_4 72.5(2) . . ?
C4_2 C5_2 Cr1_4 71.5(2) . . ?
C10_2 C5_2 Cr1_4 122.5(3) . . ?
C1_2 C6_2 H6A_2 109.5 . . ?
C1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C4_2 C9_2 H9A_2 109.5 . . ?
C4_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C4_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C5_2 C10_2 H10A_2 109.5 . . ?
C5_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C5_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C1_5 Cr1_3 C5_1 101.89(14) . . ?
C1_5 Cr1_3 C3_1 157.13(14) . . ?
C5_1 Cr1_3 C3_1 59.72(13) . . ?
C1_5 Cr1_3 Cl1_3 97.76(10) . . ?
C5_1 Cr1_3 Cl1_3 160.35(10) . . ?
C3_1 Cr1_3 Cl1_3 101.14(10) . . ?
C1_5 Cr1_3 C2_1 148.74(14) . . ?
C5_1 Cr1_3 C2_1 59.66(14) . . ?
C3_1 Cr1_3 C2_1 35.96(14) . . ?
Cl1_3 Cr1_3 C2_1 102.68(10) . . ?
C1_5 Cr1_3 C1_1 114.86(14) . . ?
C5_1 Cr1_3 C1_1 36.01(14) . . ?
C3_1 Cr1_3 C1_1 59.38(13) . . ?
Cl1_3 Cr1_3 C1_1 132.60(10) . . ?
C2_1 Cr1_3 C1_1 35.30(13) . . ?
C1_5 Cr1_3 C4_1 121.64(14) . . ?
C5_1 Cr1_3 C4_1 35.73(14) . . ?
C3_1 Cr1_3 C4_1 35.51(13) . . ?
Cl1_3 Cr1_3 C4_1 129.77(10) . . ?
C2_1 Cr1_3 C4_1 59.33(14) . . ?
C1_1 Cr1_3 C4_1 59.28(14) . . ?
C1_6 Cr1_4 C2_2 104.25(14) . . ?
C1_6 Cr1_4 C4_2 159.69(14) . . ?
C2_2 Cr1_4 C4_2 59.87(14) . . ?
C1_6 Cr1_4 C5_2 149.33(14) . . ?
C2_2 Cr1_4 C5_2 59.74(14) . . ?
C4_2 Cr1_4 C5_2 36.25(14) . . ?
C1_6 Cr1_4 C1_2 116.04(14) . . ?
C2_2 Cr1_4 C1_2 36.32(13) . . ?
C4_2 Cr1_4 C1_2 59.83(14) . . ?
C5_2 Cr1_4 C1_2 35.33(15) . . ?
C1_6 Cr1_4 Cl1_4 97.81(10) . . ?
C2_2 Cr1_4 Cl1_4 157.94(10) . . ?
C4_2 Cr1_4 Cl1_4 98.57(10) . . ?
C5_2 Cr1_4 Cl1_4 100.55(11) . . ?
C1_2 Cr1_4 Cl1_4 130.94(10) . . ?
C1_6 Cr1_4 C3_2 124.44(14) . . ?
C2_2 Cr1_4 C3_2 36.17(14) . . ?
C4_2 Cr1_4 C3_2 35.29(14) . . ?
C5_2 Cr1_4 C3_2 59.48(14) . . ?
C1_2 Cr1_4 C3_2 59.94(13) . . ?
Cl1_4 Cr1_4 C3_2 127.19(10) . . ?
N2_5 C1_5 N1_5 103.7(3) . . ?
N2_5 C1_5 Cr1_3 127.4(3) . . ?
N1_5 C1_5 Cr1_3 128.9(3) . . ?
C1_5 N1_5 C2_5 111.9(3) . . ?
C1_5 N1_5 C4_5 124.0(3) . . ?
C2_5 N1_5 C4_5 123.9(3) . . ?
C3_5 C2_5 N1_5 106.1(3) . . ?
C3_5 C2_5 C5_5 131.9(4) . . ?
N1_5 C2_5 C5_5 121.9(3) . . ?
C1_5 N2_5 C3_5 112.0(3) . . ?
C1_5 N2_5 C7_5 123.5(3) . . ?
C3_5 N2_5 C7_5 124.5(3) . . ?
C2_5 C3_5 N2_5 106.2(3) . . ?
C2_5 C3_5 C6_5 131.3(4) . . ?
N2_5 C3_5 C6_5 122.4(4) . . ?
N1_5 C4_5 H4A_5 109.5 . . ?
N1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
N1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_5 C5_5 H5A_5 109.5 . . ?
C2_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C2_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C3_5 C6_5 H6A_5 109.5 . . ?
C3_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C3_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
N2_5 C7_5 H7A_5 109.5 . . ?
N2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
N2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
N2_6 C1_6 N1_6 103.4(3) . . ?
N2_6 C1_6 Cr1_4 130.6(3) . . ?
N1_6 C1_6 Cr1_4 125.9(3) . . ?
C1_6 N1_6 C2_6 112.0(3) . . ?
C1_6 N1_6 C4_6 123.7(3) . . ?
C2_6 N1_6 C4_6 124.2(3) . . ?
C3_6 C2_6 N1_6 106.2(3) . . ?
C3_6 C2_6 C5_6 129.9(3) . . ?
N1_6 C2_6 C5_6 123.8(3) . . ?
C1_6 N2_6 C3_6 112.6(3) . . ?
C1_6 N2_6 C7_6 124.7(3) . . ?
C3_6 N2_6 C7_6 122.6(3) . . ?
C2_6 C3_6 N2_6 105.8(3) . . ?
C2_6 C3_6 C6_6 131.1(4) . . ?
N2_6 C3_6 C6_6 123.2(3) . . ?
N1_6 C4_6 H4A_6 109.5 . . ?
N1_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
N1_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C2_6 C5_6 H5A_6 109.5 . . ?
C2_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C2_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C3_6 C6_6 H6A_6 109.5 . . ?
C3_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C3_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
N2_6 C7_6 H7A_6 109.5 . . ?
N2_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
N2_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?

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_1 C1_1 C2_1 C3_1 -1.1(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 176.4(4) . . . . ?
Cr1_3 C1_1 C2_1 C3_1 -63.3(3) . . . . ?
C5_1 C1_1 C2_1 C7_1 -178.1(4) . . . . ?
C6_1 C1_1 C2_1 C7_1 -0.7(6) . . . . ?
Cr1_3 C1_1 C2_1 C7_1 119.6(4) . . . . ?
C5_1 C1_1 C2_1 Cr1_3 62.3(3) . . . . ?
C6_1 C1_1 C2_1 Cr1_3 -120.3(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.2(4) . . . . ?
C7_1 C2_1 C3_1 C4_1 175.9(4) . . . . ?
Cr1_3 C2_1 C3_1 C4_1 -65.3(3) . . . . ?
C1_1 C2_1 C3_1 C8_1 -177.9(3) . . . . ?
C7_1 C2_1 C3_1 C8_1 -0.8(6) . . . . ?
Cr1_3 C2_1 C3_1 C8_1 118.0(4) . . . . ?
C1_1 C2_1 C3_1 Cr1_3 64.1(3) . . . . ?
C7_1 C2_1 C3_1 Cr1_3 -118.8(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 2.9(4) . . . . ?
C8_1 C3_1 C4_1 C5_1 179.5(4) . . . . ?
Cr1_3 C3_1 C4_1 C5_1 -61.7(3) . . . . ?
C2_1 C3_1 C4_1 C9_1 -175.0(4) . . . . ?
C8_1 C3_1 C4_1 C9_1 1.6(6) . . . . ?
Cr1_3 C3_1 C4_1 C9_1 120.4(4) . . . . ?
C2_1 C3_1 C4_1 Cr1_3 64.6(3) . . . . ?
C8_1 C3_1 C4_1 Cr1_3 -118.8(4) . . . . ?
C3_1 C4_1 C5_1 C1_1 -3.5(4) . . . . ?
C9_1 C4_1 C5_1 C1_1 174.3(4) . . . . ?
Cr1_3 C4_1 C5_1 C1_1 -65.3(3) . . . . ?
C3_1 C4_1 C5_1 C10_1 -176.6(4) . . . . ?
C9_1 C4_1 C5_1 C10_1 1.3(6) . . . . ?
Cr1_3 C4_1 C5_1 C10_1 121.6(4) . . . . ?
C3_1 C4_1 C5_1 Cr1_3 61.8(3) . . . . ?
C9_1 C4_1 C5_1 Cr1_3 -120.3(4) . . . . ?
C2_1 C1_1 C5_1 C4_1 2.8(4) . . . . ?
C6_1 C1_1 C5_1 C4_1 -174.5(4) . . . . ?
Cr1_3 C1_1 C5_1 C4_1 65.7(3) . . . . ?
C2_1 C1_1 C5_1 C10_1 176.0(4) . . . . ?
C6_1 C1_1 C5_1 C10_1 -1.4(6) . . . . ?
Cr1_3 C1_1 C5_1 C10_1 -121.2(4) . . . . ?
C2_1 C1_1 C5_1 Cr1_3 -62.8(3) . . . . ?
C6_1 C1_1 C5_1 Cr1_3 119.8(4) . . . . ?
C5_2 C1_2 C2_2 C3_2 -2.8(4) . . . . ?
C6_2 C1_2 C2_2 C3_2 174.8(4) . . . . ?
Cr1_4 C1_2 C2_2 C3_2 -65.9(3) . . . . ?
C5_2 C1_2 C2_2 C7_2 -175.5(4) . . . . ?
C6_2 C1_2 C2_2 C7_2 2.1(6) . . . . ?
Cr1_4 C1_2 C2_2 C7_2 121.3(4) . . . . ?
C5_2 C1_2 C2_2 Cr1_4 63.1(3) . . . . ?
C6_2 C1_2 C2_2 Cr1_4 -119.3(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 3.7(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 176.1(4) . . . . ?
Cr1_4 C2_2 C3_2 C4_2 -61.9(3) . . . . ?
C1_2 C2_2 C3_2 C8_2 -175.8(4) . . . . ?
C7_2 C2_2 C3_2 C8_2 -3.3(6) . . . . ?
Cr1_4 C2_2 C3_2 C8_2 118.7(4) . . . . ?
C1_2 C2_2 C3_2 Cr1_4 65.6(3) . . . . ?
C7_2 C2_2 C3_2 Cr1_4 -122.0(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 -3.1(4) . . . . ?
C8_2 C3_2 C4_2 C5_2 176.3(3) . . . . ?
Cr1_4 C3_2 C4_2 C5_2 -64.3(3) . . . . ?
C2_2 C3_2 C4_2 C9_2 -179.6(4) . . . . ?
C8_2 C3_2 C4_2 C9_2 -0.2(6) . . . . ?
Cr1_4 C3_2 C4_2 C9_2 119.2(4) . . . . ?
C2_2 C3_2 C4_2 Cr1_4 61.2(2) . . . . ?
C8_2 C3_2 C4_2 Cr1_4 -119.4(4) . . . . ?
C2_2 C1_2 C5_2 C4_2 0.8(4) . . . . ?
C6_2 C1_2 C5_2 C4_2 -176.7(4) . . . . ?
Cr1_4 C1_2 C5_2 C4_2 62.9(3) . . . . ?
C2_2 C1_2 C5_2 C10_2 180.0(4) . . . . ?
C6_2 C1_2 C5_2 C10_2 2.5(7) . . . . ?
Cr1_4 C1_2 C5_2 C10_2 -117.9(4) . . . . ?
C2_2 C1_2 C5_2 Cr1_4 -62.1(3) . . . . ?
C6_2 C1_2 C5_2 Cr1_4 120.4(4) . . . . ?
C3_2 C4_2 C5_2 C1_2 1.4(4) . . . . ?
C9_2 C4_2 C5_2 C1_2 178.0(4) . . . . ?
Cr1_4 C4_2 C5_2 C1_2 -63.6(3) . . . . ?
C3_2 C4_2 C5_2 C10_2 -177.8(4) . . . . ?
C9_2 C4_2 C5_2 C10_2 -1.2(6) . . . . ?
Cr1_4 C4_2 C5_2 C10_2 117.2(4) . . . . ?
C3_2 C4_2 C5_2 Cr1_4 65.0(3) . . . . ?
C9_2 C4_2 C5_2 Cr1_4 -118.4(4) . . . . ?
N2_5 C1_5 N1_5 C2_5 -0.5(4) . . . . ?
Cr1_3 C1_5 N1_5 C2_5 179.5(3) . . . . ?
N2_5 C1_5 N1_5 C4_5 175.4(3) . . . . ?
Cr1_3 C1_5 N1_5 C4_5 -4.7(5) . . . . ?
C1_5 N1_5 C2_5 C3_5 0.4(4) . . . . ?
C4_5 N1_5 C2_5 C3_5 -175.4(3) . . . . ?
C1_5 N1_5 C2_5 C5_5 -179.7(3) . . . . ?
C4_5 N1_5 C2_5 C5_5 4.4(5) . . . . ?
N1_5 C1_5 N2_5 C3_5 0.4(4) . . . . ?
Cr1_3 C1_5 N2_5 C3_5 -179.6(3) . . . . ?
N1_5 C1_5 N2_5 C7_5 179.5(3) . . . . ?
Cr1_3 C1_5 N2_5 C7_5 -0.5(5) . . . . ?
N1_5 C2_5 C3_5 N2_5 -0.2(4) . . . . ?
C5_5 C2_5 C3_5 N2_5 -180.0(4) . . . . ?
N1_5 C2_5 C3_5 C6_5 179.6(4) . . . . ?
C5_5 C2_5 C3_5 C6_5 -0.2(7) . . . . ?
C1_5 N2_5 C3_5 C2_5 -0.1(4) . . . . ?
C7_5 N2_5 C3_5 C2_5 -179.2(3) . . . . ?
C1_5 N2_5 C3_5 C6_5 -180.0(3) . . . . ?
C7_5 N2_5 C3_5 C6_5 0.9(5) . . . . ?
N2_6 C1_6 N1_6 C2_6 0.8(4) . . . . ?
Cr1_4 C1_6 N1_6 C2_6 -175.2(2) . . . . ?
N2_6 C1_6 N1_6 C4_6 -177.0(3) . . . . ?
Cr1_4 C1_6 N1_6 C4_6 7.1(5) . . . . ?
C1_6 N1_6 C2_6 C3_6 -0.6(4) . . . . ?
C4_6 N1_6 C2_6 C3_6 177.2(3) . . . . ?
C1_6 N1_6 C2_6 C5_6 -177.0(3) . . . . ?
C4_6 N1_6 C2_6 C5_6 0.7(5) . . . . ?
N1_6 C1_6 N2_6 C3_6 -0.7(4) . . . . ?
Cr1_4 C1_6 N2_6 C3_6 175.0(3) . . . . ?
N1_6 C1_6 N2_6 C7_6 178.4(3) . . . . ?
Cr1_4 C1_6 N2_6 C7_6 -5.9(5) . . . . ?
N1_6 C2_6 C3_6 N2_6 0.1(4) . . . . ?
C5_6 C2_6 C3_6 N2_6 176.3(4) . . . . ?
N1_6 C2_6 C3_6 C6_6 -178.9(4) . . . . ?
C5_6 C2_6 C3_6 C6_6 -2.8(7) . . . . ?
C1_6 N2_6 C3_6 C2_6 0.4(4) . . . . ?
C7_6 N2_6 C3_6 C2_6 -178.7(3) . . . . ?
C1_6 N2_6 C3_6 C6_6 179.5(3) . . . . ?
C7_6 N2_6 C3_6 C6_6 0.4(5) . . . . ?

_refine_diff_density_max         1.230
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_compound_10
_database_code_depnum_ccdc_archive 'CCDC 2279745'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H38 Cl Cr N'
_chemical_formula_sum            'C29 H38 Cl Cr N'
_chemical_formula_weight         488.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.77400(10)
_cell_length_b                   14.56590(10)
_cell_length_c                   17.1932(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.7990(10)
_cell_angle_gamma                90
_cell_volume                     2569.03(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    11243
_cell_measurement_theta_min      3.0410
_cell_measurement_theta_max      73.3540

_exptl_crystal_description       block
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.725
_shelx_estimated_absorpt_T_min   0.538
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            17093
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.062
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_full        67.080
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             4449
_reflns_number_gt                4111
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0361P)²+1.0370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4449
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_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_1 Cr 0.64616(2) 0.27615(2) 0.66581(2) 0.01416(8) Uani 1 1 d . . . . .
Cl2_1 Cl 0.77986(4) 0.20555(3) 0.78056(2) 0.02428(11) Uani 1 1 d . . . . .
C2_2 C 0.59901(16) 0.38238(10) 0.56038(10) 0.0177(3) Uani 1 1 d . . . . .
H2_2 H 0.514868 0.416314 0.538258 0.021 Uiso 1 1 calc R U . . .
C3_2 C 0.63514(15) 0.30007(10) 0.52634(10) 0.0161(3) Uani 1 1 d . . . . .
C4_2 C 0.56614(16) 0.24070(11) 0.46260(10) 0.0175(3) Uani 1 1 d . . . . .
H4_2 H 0.478896 0.254153 0.431267 0.021 Uiso 1 1 calc R U . . .
C5_2 C 0.62712(17) 0.16343(11) 0.44673(10) 0.0200(3) Uani 1 1 d . . . . .
H5_2 H 0.581411 0.123549 0.403804 0.024 Uiso 1 1 calc R U . . .
C6_2 C 0.75631(17) 0.14204(11) 0.49287(10) 0.0209(4) Uani 1 1 d . . . . .
H6_2 H 0.795323 0.087463 0.481031 0.025 Uiso 1 1 calc R U . . .
C7_2 C 0.82702(16) 0.19858(11) 0.55468(10) 0.0196(3) Uani 1 1 d . . . . .
H7_2 H 0.913869 0.183227 0.585412 0.024 Uiso 1 1 calc R U . . .
C8_2 C 0.76852(16) 0.27987(10) 0.57179(10) 0.0168(3) Uani 1 1 d . . . . .
C9_2 C 0.81204(16) 0.35046(11) 0.63230(10) 0.0200(3) Uani 1 1 d . . . . .
H9_2 H 0.903249 0.358416 0.669153 0.024 Uiso 1 1 calc R U . . .
C10_2 C 0.71008(16) 0.41455(11) 0.62144(10) 0.0199(3) Uani 1 1 d . . . . .
H10_2 H 0.716905 0.474746 0.650409 0.024 Uiso 1 1 calc R U . . .
C1_3 C 0.47302(15) 0.22712(10) 0.68711(9) 0.0139(3) Uani 1 1 d . . . . .
N1_3 N 0.39847(12) 0.28037(8) 0.71452(8) 0.0124(3) Uani 1 1 d . . . . .
C2_3 C 0.30565(15) 0.23091(10) 0.75285(10) 0.0160(3) Uani 1 1 d . . . . .
C3_3 C 0.29474(16) 0.13891(10) 0.70808(10) 0.0189(3) Uani 1 1 d . . . . .
H3A_3 H 0.217598 0.138587 0.658699 0.023 Uiso 1 1 calc R U . . .
H3AB_3 H 0.286394 0.087835 0.744138 0.023 Uiso 1 1 calc R U . . .
C4_3 C 0.42175(16) 0.12879(10) 0.68426(10) 0.0174(3) Uani 1 1 d . . . . .
C5_3 C 0.17735(16) 0.28143(11) 0.74025(11) 0.0206(4) Uani 1 1 d . . . . .
H5A_3 H 0.125952 0.249880 0.770326 0.031 Uiso 1 1 calc R U . . .
H5B_3 H 0.128474 0.282422 0.681920 0.031 Uiso 1 1 calc R U . . .
H5C_3 H 0.195014 0.344525 0.760389 0.031 Uiso 1 1 calc R U . . .
C6_3 C 0.37451(17) 0.22008(11) 0.84450(10) 0.0202(4) Uani 1 1 d . . . . .
H6A_3 H 0.323507 0.179115 0.868166 0.030 Uiso 1 1 calc R U . . .
H6B_3 H 0.382679 0.280281 0.871038 0.030 Uiso 1 1 calc R U . . .
H6C_3 H 0.461444 0.193905 0.852953 0.030 Uiso 1 1 calc R U . . .
C7_3 C 0.39146(18) 0.09750(11) 0.59487(11) 0.0252(4) Uani 1 1 d . . . . .
H7A_3 H 0.348072 0.037583 0.587904 0.038 Uiso 1 1 calc R U . . .
H7B_3 H 0.472874 0.092525 0.580947 0.038 Uiso 1 1 calc R U . . .
H7C_3 H 0.334135 0.142486 0.558849 0.038 Uiso 1 1 calc R U . . .
C8_3 C 0.51895(17) 0.06079(11) 0.73910(11) 0.0252(4) Uani 1 1 d . . . . .
H8A_3 H 0.480166 -0.000686 0.732793 0.038 Uiso 1 1 calc R U . . .
H8B_3 H 0.539743 0.080172 0.796241 0.038 Uiso 1 1 calc R U . . .
H8C_3 H 0.598906 0.059521 0.723243 0.038 Uiso 1 1 calc R U . . .
C1_4 C 0.40155(15) 0.37957(10) 0.70252(9) 0.0140(3) Uani 1 1 d . . . . .
C2_4 C 0.49205(15) 0.43539(10) 0.75818(10) 0.0167(3) Uani 1 1 d . . . . .
C3_4 C 0.49901(17) 0.52747(11) 0.73632(10) 0.0209(4) Uani 1 1 d . . . . .
H3_4 H 0.559330 0.567330 0.772726 0.025 Uiso 1 1 calc R U . . .
C4_4 C 0.42001(17) 0.56137(11) 0.66299(11) 0.0225(4) Uani 1 1 d . . . . .
H4_4 H 0.428183 0.623639 0.648870 0.027 Uiso 1 1 calc R U . . .
C5_4 C 0.32892(16) 0.50541(11) 0.60981(10) 0.0201(3) Uani 1 1 d . . . . .
H5_4 H 0.273403 0.530190 0.560254 0.024 Uiso 1 1 calc R U . . .
C6_4 C 0.31761(15) 0.41311(10) 0.62805(10) 0.0157(3) Uani 1 1 d . . . . .
C7_4 C 0.58112(16) 0.40216(11) 0.84000(10) 0.0186(3) Uani 1 1 d . . . . .
H7_4 H 0.577117 0.333590 0.840732 0.022 Uiso 1 1 calc R U . . .
C8_4 C 0.72399(16) 0.43065(12) 0.85535(11) 0.0243(4) Uani 1 1 d . . . . .
H8A_4 H 0.778152 0.402892 0.906359 0.036 Uiso 1 1 calc R U . . .
H8B_4 H 0.731110 0.497665 0.859540 0.036 Uiso 1 1 calc R U . . .
H8C_4 H 0.753783 0.409573 0.809928 0.036 Uiso 1 1 calc R U . . .
C9_4 C 0.53091(18) 0.43901(12) 0.90863(11) 0.0264(4) Uani 1 1 d . . . . .
H9A_4 H 0.583309 0.413278 0.961047 0.040 Uiso 1 1 calc R U . . .
H9B_4 H 0.439531 0.421133 0.898002 0.040 Uiso 1 1 calc R U . . .
H9C_4 H 0.537864 0.506108 0.910584 0.040 Uiso 1 1 calc R U . . .
C10_4 C 0.22005(15) 0.35288(11) 0.56606(10) 0.0167(3) Uani 1 1 d . . . . .
H10_4 H 0.216139 0.292270 0.592522 0.020 Uiso 1 1 calc R U . . .
C11_4 C 0.26131(17) 0.33528(12) 0.48973(10) 0.0230(4) Uani 1 1 d . . . . .
H11A_4 H 0.195930 0.296720 0.451509 0.034 Uiso 1 1 calc R U . . .
H11B_4 H 0.345827 0.303922 0.505279 0.034 Uiso 1 1 calc R U . . .
H11C_4 H 0.268593 0.393917 0.463517 0.034 Uiso 1 1 calc R U . . .
C12_4 C 0.08316(17) 0.39488(12) 0.54172(11) 0.0258(4) Uani 1 1 d . . . . .
H12A_4 H 0.019464 0.349144 0.512096 0.039 Uiso 1 1 calc R U . . .
H12B_4 H 0.080136 0.448315 0.506554 0.039 Uiso 1 1 calc R U . . .
H12C_4 H 0.062317 0.414032 0.590931 0.039 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_1 C1_3 2.1311(16) . ?
Cr1_1 Cl2_1 2.2993(4) . ?
Cr1_1 C9_2 2.3080(16) . ?
Cr1_1 C2_2 2.3186(16) . ?
Cr1_1 C10_2 2.3327(16) . ?
Cr1_1 C8_2 2.3784(16) . ?
Cr1_1 C3_2 2.3899(16) . ?
C2_2 C10_2 1.409(2) . ?
C2_2 C3_2 1.439(2) . ?
C2_2 H2_2 1.0000 . ?
C3_2 C4_2 1.416(2) . ?
C3_2 C8_2 1.441(2) . ?
C4_2 C5_2 1.372(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.410(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.376(2) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.414(2) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.436(2) . ?
C9_2 C10_2 1.410(2) . ?
C9_2 H9_2 1.0000 . ?
C10_2 H10_2 1.0000 . ?
C1_3 N1_3 1.304(2) . ?
C1_3 C4_3 1.530(2) . ?
N1_3 C1_4 1.4613(18) . ?
N1_3 C2_3 1.5350(19) . ?
C2_3 C5_3 1.522(2) . ?
C2_3 C6_3 1.531(2) . ?
C2_3 C3_3 1.532(2) . ?
C3_3 C4_3 1.551(2) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 C8_3 1.537(2) . ?
C4_3 C7_3 1.539(2) . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C1_4 C2_4 1.399(2) . ?
C1_4 C6_4 1.410(2) . ?
C2_4 C3_4 1.401(2) . ?
C2_4 C7_4 1.520(2) . ?
C3_4 C4_4 1.379(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.384(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.394(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C10_4 1.525(2) . ?
C7_4 C8_4 1.537(2) . ?
C7_4 C9_4 1.537(2) . ?
C7_4 H7_4 1.0000 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 C11_4 1.531(2) . ?
C10_4 C12_4 1.532(2) . ?
C10_4 H10_4 1.0000 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 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
C1_3 Cr1_1 Cl2_1 93.12(4) . . ?
C1_3 Cr1_1 C9_2 170.17(6) . . ?
Cl2_1 Cr1_1 C9_2 95.40(4) . . ?
C1_3 Cr1_1 C2_2 111.34(6) . . ?
Cl2_1 Cr1_1 C2_2 154.07(4) . . ?
C9_2 Cr1_1 C2_2 59.54(6) . . ?
C1_3 Cr1_1 C10_2 135.01(6) . . ?
Cl2_1 Cr1_1 C10_2 119.80(4) . . ?
C9_2 Cr1_1 C10_2 35.37(6) . . ?
C2_2 Cr1_1 C10_2 35.27(6) . . ?
C1_3 Cr1_1 C8_2 145.14(6) . . ?
Cl2_1 Cr1_1 C8_2 105.15(4) . . ?
C9_2 Cr1_1 C8_2 35.64(5) . . ?
C2_2 Cr1_1 C8_2 59.20(5) . . ?
C10_2 Cr1_1 C8_2 58.51(5) . . ?
C1_3 Cr1_1 C3_2 116.34(6) . . ?
Cl2_1 Cr1_1 C3_2 138.77(4) . . ?
C9_2 Cr1_1 C3_2 59.06(6) . . ?
C2_2 Cr1_1 C3_2 35.55(5) . . ?
C10_2 Cr1_1 C3_2 58.32(5) . . ?
C8_2 Cr1_1 C3_2 35.17(5) . . ?
C10_2 C2_2 C3_2 107.83(14) . . ?
C10_2 C2_2 Cr1_1 72.91(9) . . ?
C3_2 C2_2 Cr1_1 74.93(9) . . ?
C10_2 C2_2 H2_2 125.7 . . ?
C3_2 C2_2 H2_2 125.7 . . ?
Cr1_1 C2_2 H2_2 125.7 . . ?
C4_2 C3_2 C2_2 132.89(15) . . ?
C4_2 C3_2 C8_2 119.72(14) . . ?
C2_2 C3_2 C8_2 107.38(14) . . ?
C4_2 C3_2 Cr1_1 122.75(11) . . ?
C2_2 C3_2 Cr1_1 69.52(9) . . ?
C8_2 C3_2 Cr1_1 71.98(9) . . ?
C5_2 C4_2 C3_2 119.01(15) . . ?
C5_2 C4_2 H4_2 120.5 . . ?
C3_2 C4_2 H4_2 120.5 . . ?
C4_2 C5_2 C6_2 121.31(15) . . ?
C4_2 C5_2 H5_2 119.3 . . ?
C6_2 C5_2 H5_2 119.3 . . ?
C7_2 C6_2 C5_2 121.37(15) . . ?
C7_2 C6_2 H6_2 119.3 . . ?
C5_2 C6_2 H6_2 119.3 . . ?
C6_2 C7_2 C8_2 119.02(15) . . ?
C6_2 C7_2 H7_2 120.5 . . ?
C8_2 C7_2 H7_2 120.5 . . ?
C7_2 C8_2 C9_2 133.07(15) . . ?
C7_2 C8_2 C3_2 119.50(15) . . ?
C9_2 C8_2 C3_2 107.30(14) . . ?
C7_2 C8_2 Cr1_1 119.82(11) . . ?
C9_2 C8_2 Cr1_1 69.51(9) . . ?
C3_2 C8_2 Cr1_1 72.85(9) . . ?
C10_2 C9_2 C8_2 108.04(14) . . ?
C10_2 C9_2 Cr1_1 73.27(9) . . ?
C8_2 C9_2 Cr1_1 74.86(9) . . ?
C10_2 C9_2 H9_2 125.6 . . ?
C8_2 C9_2 H9_2 125.6 . . ?
Cr1_1 C9_2 H9_2 125.6 . . ?
C2_2 C10_2 C9_2 109.17(14) . . ?
C2_2 C10_2 Cr1_1 71.82(9) . . ?
C9_2 C10_2 Cr1_1 71.36(9) . . ?
C2_2 C10_2 H10_2 125.4 . . ?
C9_2 C10_2 H10_2 125.4 . . ?
Cr1_1 C10_2 H10_2 125.4 . . ?
N1_3 C1_3 C4_3 108.19(13) . . ?
N1_3 C1_3 Cr1_1 122.07(10) . . ?
C4_3 C1_3 Cr1_1 129.37(11) . . ?
C1_3 N1_3 C1_4 119.61(13) . . ?
C1_3 N1_3 C2_3 115.47(12) . . ?
C1_4 N1_3 C2_3 124.78(12) . . ?
C5_3 C2_3 C6_3 109.25(14) . . ?
C5_3 C2_3 C3_3 115.13(13) . . ?
C6_3 C2_3 C3_3 111.45(13) . . ?
C5_3 C2_3 N1_3 113.24(12) . . ?
C6_3 C2_3 N1_3 108.41(12) . . ?
C3_3 C2_3 N1_3 98.91(12) . . ?
C2_3 C3_3 C4_3 106.11(12) . . ?
C2_3 C3_3 H3A_3 110.5 . . ?
C4_3 C3_3 H3A_3 110.5 . . ?
C2_3 C3_3 H3AB_3 110.5 . . ?
C4_3 C3_3 H3AB_3 110.5 . . ?
H3A_3 C3_3 H3AB_3 108.7 . . ?
C1_3 C4_3 C8_3 114.32(13) . . ?
C1_3 C4_3 C7_3 105.87(13) . . ?
C8_3 C4_3 C7_3 108.57(13) . . ?
C1_3 C4_3 C3_3 103.98(12) . . ?
C8_3 C4_3 C3_3 112.95(14) . . ?
C7_3 C4_3 C3_3 110.91(14) . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C2_3 C6_3 H6A_3 109.5 . . ?
C2_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C2_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C2_4 C1_4 C6_4 122.62(14) . . ?
C2_4 C1_4 N1_3 121.28(14) . . ?
C6_4 C1_4 N1_3 115.78(13) . . ?
C1_4 C2_4 C3_4 117.15(15) . . ?
C1_4 C2_4 C7_4 123.98(14) . . ?
C3_4 C2_4 C7_4 118.87(14) . . ?
C4_4 C3_4 C2_4 121.28(15) . . ?
C4_4 C3_4 H3_4 119.4 . . ?
C2_4 C3_4 H3_4 119.4 . . ?
C3_4 C4_4 C5_4 120.53(15) . . ?
C3_4 C4_4 H4_4 119.7 . . ?
C5_4 C4_4 H4_4 119.7 . . ?
C4_4 C5_4 C6_4 120.83(15) . . ?
C4_4 C5_4 H5_4 119.6 . . ?
C6_4 C5_4 H5_4 119.6 . . ?
C5_4 C6_4 C1_4 117.55(15) . . ?
C5_4 C6_4 C10_4 119.11(14) . . ?
C1_4 C6_4 C10_4 123.30(13) . . ?
C2_4 C7_4 C8_4 112.88(13) . . ?
C2_4 C7_4 C9_4 109.18(14) . . ?
C8_4 C7_4 C9_4 110.05(13) . . ?
C2_4 C7_4 H7_4 108.2 . . ?
C8_4 C7_4 H7_4 108.2 . . ?
C9_4 C7_4 H7_4 108.2 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_4 C10_4 C11_4 112.14(13) . . ?
C6_4 C10_4 C12_4 111.20(13) . . ?
C11_4 C10_4 C12_4 109.90(13) . . ?
C6_4 C10_4 H10_4 107.8 . . ?
C11_4 C10_4 H10_4 107.8 . . ?
C12_4 C10_4 H10_4 107.8 . . ?
C10_4 C11_4 H11A_4 109.5 . . ?
C10_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C10_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C10_4 C12_4 H12A_4 109.5 . . ?
C10_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C10_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?

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
C10_2 C2_2 C3_2 C4_2 -177.78(16) . . . . ?
Cr1_1 C2_2 C3_2 C4_2 116.19(18) . . . . ?
C10_2 C2_2 C3_2 C8_2 3.60(18) . . . . ?
Cr1_1 C2_2 C3_2 C8_2 -62.42(11) . . . . ?
C10_2 C2_2 C3_2 Cr1_1 66.03(11) . . . . ?
C2_2 C3_2 C4_2 C5_2 -176.83(16) . . . . ?
C8_2 C3_2 C4_2 C5_2 1.6(2) . . . . ?
Cr1_1 C3_2 C4_2 C5_2 -85.13(18) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.4(2) . . . . ?
C4_2 C5_2 C6_2 C7_2 -1.1(3) . . . . ?
C5_2 C6_2 C7_2 C8_2 -0.2(2) . . . . ?
C6_2 C7_2 C8_2 C9_2 177.47(17) . . . . ?
C6_2 C7_2 C8_2 C3_2 2.2(2) . . . . ?
C6_2 C7_2 C8_2 Cr1_1 88.41(17) . . . . ?
C4_2 C3_2 C8_2 C7_2 -2.9(2) . . . . ?
C2_2 C3_2 C8_2 C7_2 175.88(14) . . . . ?
Cr1_1 C3_2 C8_2 C7_2 115.05(14) . . . . ?
C4_2 C3_2 C8_2 C9_2 -179.32(14) . . . . ?
C2_2 C3_2 C8_2 C9_2 -0.49(17) . . . . ?
Cr1_1 C3_2 C8_2 C9_2 -61.32(11) . . . . ?
C4_2 C3_2 C8_2 Cr1_1 -117.99(14) . . . . ?
C2_2 C3_2 C8_2 Cr1_1 60.84(11) . . . . ?
C7_2 C8_2 C9_2 C10_2 -178.48(17) . . . . ?
C3_2 C8_2 C9_2 C10_2 -2.81(18) . . . . ?
Cr1_1 C8_2 C9_2 C10_2 -66.31(11) . . . . ?
C7_2 C8_2 C9_2 Cr1_1 -112.17(18) . . . . ?
C3_2 C8_2 C9_2 Cr1_1 63.51(11) . . . . ?
C3_2 C2_2 C10_2 C9_2 -5.43(19) . . . . ?
Cr1_1 C2_2 C10_2 C9_2 61.95(12) . . . . ?
C3_2 C2_2 C10_2 Cr1_1 -67.38(11) . . . . ?
C8_2 C9_2 C10_2 C2_2 5.14(19) . . . . ?
Cr1_1 C9_2 C10_2 C2_2 -62.23(12) . . . . ?
C8_2 C9_2 C10_2 Cr1_1 67.37(11) . . . . ?
C4_3 C1_3 N1_3 C1_4 -163.05(13) . . . . ?
Cr1_1 C1_3 N1_3 C1_4 23.27(19) . . . . ?
C4_3 C1_3 N1_3 C2_3 12.97(17) . . . . ?
Cr1_1 C1_3 N1_3 C2_3 -160.71(10) . . . . ?
C1_3 N1_3 C2_3 C5_3 -147.49(14) . . . . ?
C1_4 N1_3 C2_3 C5_3 28.3(2) . . . . ?
C1_3 N1_3 C2_3 C6_3 91.11(15) . . . . ?
C1_4 N1_3 C2_3 C6_3 -93.11(16) . . . . ?
C1_3 N1_3 C2_3 C3_3 -25.14(16) . . . . ?
C1_4 N1_3 C2_3 C3_3 150.65(14) . . . . ?
C5_3 C2_3 C3_3 C4_3 146.70(13) . . . . ?
C6_3 C2_3 C3_3 C4_3 -88.17(15) . . . . ?
N1_3 C2_3 C3_3 C4_3 25.73(14) . . . . ?
N1_3 C1_3 C4_3 C8_3 -118.45(15) . . . . ?
Cr1_1 C1_3 C4_3 C8_3 54.62(19) . . . . ?
N1_3 C1_3 C4_3 C7_3 122.10(14) . . . . ?
Cr1_1 C1_3 C4_3 C7_3 -64.84(17) . . . . ?
N1_3 C1_3 C4_3 C3_3 5.15(16) . . . . ?
Cr1_1 C1_3 C4_3 C3_3 178.22(11) . . . . ?
C2_3 C3_3 C4_3 C1_3 -20.49(16) . . . . ?
C2_3 C3_3 C4_3 C8_3 104.00(15) . . . . ?
C2_3 C3_3 C4_3 C7_3 -133.86(13) . . . . ?
C1_3 N1_3 C1_4 C2_4 -86.82(18) . . . . ?
C2_3 N1_3 C1_4 C2_4 97.56(18) . . . . ?
C1_3 N1_3 C1_4 C6_4 86.92(17) . . . . ?
C2_3 N1_3 C1_4 C6_4 -88.70(17) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.4(2) . . . . ?
N1_3 C1_4 C2_4 C3_4 171.87(14) . . . . ?
C6_4 C1_4 C2_4 C7_4 178.14(14) . . . . ?
N1_3 C1_4 C2_4 C7_4 -8.6(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.1(2) . . . . ?
C7_4 C2_4 C3_4 C4_4 -179.68(15) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.7(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.9(2) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.4(2) . . . . ?
C4_4 C5_4 C6_4 C10_4 -177.35(15) . . . . ?
C2_4 C1_4 C6_4 C5_4 1.3(2) . . . . ?
N1_3 C1_4 C6_4 C5_4 -172.36(13) . . . . ?
C2_4 C1_4 C6_4 C10_4 178.92(14) . . . . ?
N1_3 C1_4 C6_4 C10_4 5.3(2) . . . . ?
C1_4 C2_4 C7_4 C8_4 131.78(16) . . . . ?
C3_4 C2_4 C7_4 C8_4 -48.6(2) . . . . ?
C1_4 C2_4 C7_4 C9_4 -105.48(17) . . . . ?
C3_4 C2_4 C7_4 C9_4 74.09(18) . . . . ?
C5_4 C6_4 C10_4 C11_4 69.54(18) . . . . ?
C1_4 C6_4 C10_4 C11_4 -108.06(17) . . . . ?
C5_4 C6_4 C10_4 C12_4 -53.96(19) . . . . ?
C1_4 C6_4 C10_4 C12_4 128.45(16) . . . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2279747'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H17 Cl Cr N2'
_chemical_formula_sum            'C12 H17 Cl Cr N2'
_chemical_formula_weight         276.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.76230(10)
_cell_length_b                   19.7090(2)
_cell_length_c                   13.40020(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.2380(10)
_cell_angle_gamma                90
_cell_volume                     2551.66(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    14109
_cell_measurement_theta_min      3.4980
_cell_measurement_theta_max      76.8650

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    9.085
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.612
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_T_max  0.934

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            26247
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.018
_diffrn_reflns_theta_max         72.125
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5019
_reflns_number_gt                4765
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0520P)²+3.1769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5019
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_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
C1_1 C 0.2767(2) 0.77635(12) 0.61390(16) 0.0149(5) Uani 1 1 d . . . . .
N1_1 N 0.1834(2) 0.81849(10) 0.55954(14) 0.0160(4) Uani 1 1 d . . . . .
C2_1 C 0.2067(2) 0.88612(12) 0.58580(17) 0.0171(5) Uani 1 1 d . . . . .
N2_1 N 0.35857(19) 0.81988(10) 0.67449(14) 0.0140(4) Uani 1 1 d . . . . .
C3_1 C 0.3174(2) 0.88700(12) 0.65963(17) 0.0169(5) Uani 1 1 d . . . . .
C4_1 C 0.0683(2) 0.79611(13) 0.48485(18) 0.0203(5) Uani 1 1 d . . . . .
H4A_1 H 0.069469 0.821309 0.421937 0.030 Uiso 1 1 calc R U . . .
H4B_1 H -0.019320 0.804547 0.510426 0.030 Uiso 1 1 calc R U . . .
H4C_1 H 0.077509 0.747475 0.472134 0.030 Uiso 1 1 calc R U . . .
C5_1 C 0.1197(3) 0.94187(13) 0.5354(2) 0.0245(5) Uani 1 1 d . . . . .
H5A_1 H 0.145382 0.984856 0.569827 0.037 Uiso 1 1 calc R U . . .
H5B_1 H 0.021934 0.932201 0.538429 0.037 Uiso 1 1 calc R U . . .
H5C_1 H 0.134617 0.945205 0.464775 0.037 Uiso 1 1 calc R U . . .
C6_1 C 0.3861(3) 0.94411(13) 0.72077(19) 0.0235(5) Uani 1 1 d . . . . .
H6A_1 H 0.383657 0.935364 0.792485 0.035 Uiso 1 1 calc R U . . .
H6B_1 H 0.337183 0.986553 0.701197 0.035 Uiso 1 1 calc R U . . .
H6C_1 H 0.482470 0.947903 0.708742 0.035 Uiso 1 1 calc R U . . .
C7_1 C 0.4763(2) 0.79894(12) 0.74810(17) 0.0174(5) Uani 1 1 d . . . . .
H7A_1 H 0.554971 0.829108 0.743478 0.026 Uiso 1 1 calc R U . . .
H7B_1 H 0.502036 0.752214 0.733999 0.026 Uiso 1 1 calc R U . . .
H7C_1 H 0.450858 0.801474 0.816131 0.026 Uiso 1 1 calc R U . . .
C1_2 C 0.2345(2) 0.26273(12) 0.87846(16) 0.0156(5) Uani 1 1 d . . . . .
N1_2 N 0.1495(2) 0.30548(10) 0.81836(14) 0.0162(4) Uani 1 1 d . . . . .
C2_2 C 0.1804(2) 0.37306(12) 0.83856(17) 0.0175(5) Uani 1 1 d . . . . .
N2_2 N 0.31974(19) 0.30617(10) 0.93745(14) 0.0151(4) Uani 1 1 d . . . . .
C3_2 C 0.2888(2) 0.37382(12) 0.91467(17) 0.0181(5) Uani 1 1 d . . . . .
C4_2 C 0.0326(2) 0.28346(13) 0.74477(17) 0.0196(5) Uani 1 1 d . . . . .
H4A_2 H 0.031974 0.309142 0.682076 0.029 Uiso 1 1 calc R U . . .
H4B_2 H -0.054024 0.291543 0.771831 0.029 Uiso 1 1 calc R U . . .
H4C_2 H 0.041655 0.234943 0.731088 0.029 Uiso 1 1 calc R U . . .
C5_2 C 0.1047(3) 0.42950(13) 0.78045(19) 0.0248(5) Uani 1 1 d . . . . .
H5A_2 H 0.138528 0.473075 0.809391 0.037 Uiso 1 1 calc R U . . .
H5B_2 H 0.005436 0.425391 0.783854 0.037 Uiso 1 1 calc R U . . .
H5C_2 H 0.120413 0.427106 0.709926 0.037 Uiso 1 1 calc R U . . .
C6_2 C 0.3678(3) 0.43090(14) 0.9685(2) 0.0247(5) Uani 1 1 d . . . . .
H6A_2 H 0.466567 0.425447 0.964057 0.037 Uiso 1 1 calc R U . . .
H6B_2 H 0.353836 0.430788 1.039436 0.037 Uiso 1 1 calc R U . . .
H6C_2 H 0.335043 0.474001 0.937278 0.037 Uiso 1 1 calc R U . . .
C7_2 C 0.4298(2) 0.28525(13) 1.01693(17) 0.0201(5) Uani 1 1 d . . . . .
H7A_2 H 0.513806 0.311429 1.011504 0.030 Uiso 1 1 calc R U . . .
H7B_2 H 0.448868 0.236809 1.009722 0.030 Uiso 1 1 calc R U . . .
H7C_2 H 0.400777 0.293465 1.082910 0.030 Uiso 1 1 calc R U . . .
C1_3 C 0.1663(2) 0.61243(13) 0.72410(17) 0.0183(5) Uani 1 1 d . . . . .
H1_3 H 0.067989 0.619854 0.734360 0.022 Uiso 1 1 calc R U . . .
C2_3 C 0.2844(3) 0.64547(13) 0.77708(17) 0.0188(5) Uani 1 1 d . . . . .
H2_3 H 0.283376 0.679672 0.832084 0.023 Uiso 1 1 calc R U . . .
C3_3 C 0.4042(2) 0.61437(13) 0.74888(18) 0.0208(5) Uani 1 1 d . . . . .
H3_3 H 0.502039 0.623615 0.779345 0.025 Uiso 1 1 calc R U . . .
C4_3 C 0.3609(3) 0.56579(13) 0.67488(19) 0.0218(5) Uani 1 1 d . . . . .
H4_3 H 0.422648 0.533988 0.643950 0.026 Uiso 1 1 calc R U . . .
C5_3 C 0.2136(3) 0.56439(12) 0.65921(18) 0.0189(5) Uani 1 1 d . . . . .
H5_3 H 0.154532 0.531364 0.615712 0.023 Uiso 1 1 calc R U . . .
C1_4 C 0.1149(2) 0.10656(13) 1.00144(17) 0.0185(5) Uani 1 1 d . . . . .
H1_4 H 0.018445 0.117375 1.013327 0.022 Uiso 1 1 calc R U . . .
C2_4 C 0.2386(3) 0.13870(13) 1.04823(17) 0.0187(5) Uani 1 1 d . . . . .
H2_4 H 0.243411 0.175451 1.100068 0.022 Uiso 1 1 calc R U . . .
C3_4 C 0.3536(2) 0.10269(13) 1.02129(17) 0.0194(5) Uani 1 1 d . . . . .
H3_4 H 0.453046 0.110289 1.049205 0.023 Uiso 1 1 calc R U . . .
C4_4 C 0.3016(3) 0.05122(12) 0.95394(18) 0.0210(5) Uani 1 1 d . . . . .
H4_4 H 0.358352 0.016142 0.924734 0.025 Uiso 1 1 calc R U . . .
C5_4 C 0.1547(3) 0.05347(13) 0.94131(18) 0.0201(5) Uani 1 1 d . . . . .
H5_4 H 0.093800 0.024238 0.899572 0.024 Uiso 1 1 calc R U . . .
Cr1_5 Cr 0.28292(4) 0.66946(2) 0.60958(3) 0.01393(11) Uani 1 1 d . . . . .
Cl1_5 Cl 0.26511(6) 0.65412(3) 0.43659(4) 0.02037(14) Uani 1 1 d . . . . .
Cr1_6 Cr 0.23220(4) 0.15511(2) 0.87934(3) 0.01490(12) Uani 1 1 d . . . . .
Cl1_6 Cl 0.21528(6) 0.13351(3) 0.70699(4) 0.02160(14) Uani 1 1 d . . . . .


_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
C1_1 N2_1 1.359(3) . ?
C1_1 N1_1 1.364(3) . ?
C1_1 Cr1_5 2.109(2) . ?
N1_1 C2_1 1.389(3) . ?
N1_1 C4_1 1.462(3) . ?
C2_1 C3_1 1.356(3) . ?
C2_1 C5_1 1.490(3) . ?
N2_1 C3_1 1.389(3) . ?
N2_1 C7_1 1.463(3) . ?
C3_1 C6_1 1.493(3) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C1_2 N1_2 1.362(3) . ?
C1_2 N2_2 1.365(3) . ?
C1_2 Cr1_6 2.121(2) . ?
N1_2 C2_2 1.384(3) . ?
N1_2 C4_2 1.463(3) . ?
C2_2 C3_2 1.361(4) . ?
C2_2 C5_2 1.492(3) . ?
N2_2 C3_2 1.391(3) . ?
N2_2 C7_2 1.460(3) . ?
C3_2 C6_2 1.490(3) . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C1_3 C5_3 1.407(3) . ?
C1_3 C2_3 1.422(3) . ?
C1_3 Cr1_5 2.327(2) . ?
C1_3 H1_3 1.0000 . ?
C2_3 C3_3 1.419(3) . ?
C2_3 Cr1_5 2.292(2) . ?
C2_3 H2_3 1.0000 . ?
C3_3 C4_3 1.400(4) . ?
C3_3 Cr1_5 2.331(2) . ?
C3_3 H3_3 1.0000 . ?
C4_3 C5_3 1.423(4) . ?
C4_3 Cr1_5 2.309(2) . ?
C4_3 H4_3 1.0000 . ?
C5_3 Cr1_5 2.306(2) . ?
C5_3 H5_3 1.0000 . ?
C1_4 C5_4 1.409(4) . ?
C1_4 C2_4 1.427(3) . ?
C1_4 Cr1_6 2.333(2) . ?
C1_4 H1_4 1.0000 . ?
C2_4 C3_4 1.418(3) . ?
C2_4 Cr1_6 2.278(2) . ?
C2_4 H2_4 1.0000 . ?
C3_4 C4_4 1.404(4) . ?
C3_4 Cr1_6 2.333(2) . ?
C3_4 H3_4 1.0000 . ?
C4_4 C5_4 1.421(3) . ?
C4_4 Cr1_6 2.336(2) . ?
C4_4 H4_4 1.0000 . ?
C5_4 Cr1_6 2.336(2) . ?
C5_4 H5_4 0.9500 . ?
Cr1_5 Cl1_5 2.3193(6) . ?
Cr1_6 Cl1_6 2.3309(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_1 C1_1 N1_1 103.0(2) . . ?
N2_1 C1_1 Cr1_5 129.06(16) . . ?
N1_1 C1_1 Cr1_5 127.84(16) . . ?
C1_1 N1_1 C2_1 112.12(19) . . ?
C1_1 N1_1 C4_1 124.8(2) . . ?
C2_1 N1_1 C4_1 123.0(2) . . ?
C3_1 C2_1 N1_1 106.3(2) . . ?
C3_1 C2_1 C5_1 131.6(2) . . ?
N1_1 C2_1 C5_1 122.0(2) . . ?
C1_1 N2_1 C3_1 112.48(19) . . ?
C1_1 N2_1 C7_1 124.2(2) . . ?
C3_1 N2_1 C7_1 123.28(19) . . ?
C2_1 C3_1 N2_1 106.0(2) . . ?
C2_1 C3_1 C6_1 131.1(2) . . ?
N2_1 C3_1 C6_1 122.8(2) . . ?
N1_1 C4_1 H4A_1 109.5 . . ?
N1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
N1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C2_1 C5_1 H5A_1 109.5 . . ?
C2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
C3_1 C6_1 H6A_1 109.5 . . ?
C3_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C3_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
N2_1 C7_1 H7A_1 109.5 . . ?
N2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
N2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
N1_2 C1_2 N2_2 102.9(2) . . ?
N1_2 C1_2 Cr1_6 128.01(16) . . ?
N2_2 C1_2 Cr1_6 129.06(16) . . ?
C1_2 N1_2 C2_2 112.47(19) . . ?
C1_2 N1_2 C4_2 124.4(2) . . ?
C2_2 N1_2 C4_2 123.0(2) . . ?
C3_2 C2_2 N1_2 106.4(2) . . ?
C3_2 C2_2 C5_2 131.1(2) . . ?
N1_2 C2_2 C5_2 122.5(2) . . ?
C1_2 N2_2 C3_2 112.28(19) . . ?
C1_2 N2_2 C7_2 124.7(2) . . ?
C3_2 N2_2 C7_2 123.0(2) . . ?
C2_2 C3_2 N2_2 106.0(2) . . ?
C2_2 C3_2 C6_2 131.6(2) . . ?
N2_2 C3_2 C6_2 122.4(2) . . ?
N1_2 C4_2 H4A_2 109.5 . . ?
N1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
N1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_2 C5_2 H5A_2 109.5 . . ?
C2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C3_2 C6_2 H6A_2 109.5 . . ?
C3_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C3_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N2_2 C7_2 H7A_2 109.5 . . ?
N2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
N2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C5_3 C1_3 C2_3 107.6(2) . . ?
C5_3 C1_3 Cr1_5 71.50(13) . . ?
C2_3 C1_3 Cr1_5 70.73(13) . . ?
C5_3 C1_3 H1_3 126.2 . . ?
C2_3 C1_3 H1_3 126.2 . . ?
Cr1_5 C1_3 H1_3 126.2 . . ?
C3_3 C2_3 C1_3 108.0(2) . . ?
C3_3 C2_3 Cr1_5 73.63(13) . . ?
C1_3 C2_3 Cr1_5 73.42(13) . . ?
C3_3 C2_3 H2_3 125.7 . . ?
C1_3 C2_3 H2_3 125.7 . . ?
Cr1_5 C2_3 H2_3 125.7 . . ?
C4_3 C3_3 C2_3 107.9(2) . . ?
C4_3 C3_3 Cr1_5 71.57(14) . . ?
C2_3 C3_3 Cr1_5 70.64(13) . . ?
C4_3 C3_3 H3_3 126.0 . . ?
C2_3 C3_3 H3_3 126.0 . . ?
Cr1_5 C3_3 H3_3 126.0 . . ?
C3_3 C4_3 C5_3 108.3(2) . . ?
C3_3 C4_3 Cr1_5 73.31(14) . . ?
C5_3 C4_3 Cr1_5 71.95(14) . . ?
C3_3 C4_3 H4_3 125.7 . . ?
C5_3 C4_3 H4_3 125.7 . . ?
Cr1_5 C4_3 H4_3 125.7 . . ?
C1_3 C5_3 C4_3 108.0(2) . . ?
C1_3 C5_3 Cr1_5 73.13(14) . . ?
C4_3 C5_3 Cr1_5 72.14(14) . . ?
C1_3 C5_3 H5_3 125.8 . . ?
C4_3 C5_3 H5_3 125.8 . . ?
Cr1_5 C5_3 H5_3 125.8 . . ?
C5_4 C1_4 C2_4 107.2(2) . . ?
C5_4 C1_4 Cr1_6 72.56(13) . . ?
C2_4 C1_4 Cr1_6 69.90(13) . . ?
C5_4 C1_4 H1_4 126.3 . . ?
C2_4 C1_4 H1_4 126.3 . . ?
Cr1_6 C1_4 H1_4 126.3 . . ?
C3_4 C2_4 C1_4 108.5(2) . . ?
C3_4 C2_4 Cr1_6 74.23(13) . . ?
C1_4 C2_4 Cr1_6 74.07(13) . . ?
C3_4 C2_4 H2_4 125.4 . . ?
C1_4 C2_4 H2_4 125.4 . . ?
Cr1_6 C2_4 H2_4 125.4 . . ?
C4_4 C3_4 C2_4 107.4(2) . . ?
C4_4 C3_4 Cr1_6 72.61(13) . . ?
C2_4 C3_4 Cr1_6 69.97(13) . . ?
C4_4 C3_4 H3_4 126.2 . . ?
C2_4 C3_4 H3_4 126.2 . . ?
Cr1_6 C3_4 H3_4 126.2 . . ?
C3_4 C4_4 C5_4 108.7(2) . . ?
C3_4 C4_4 Cr1_6 72.40(14) . . ?
C5_4 C4_4 Cr1_6 72.28(14) . . ?
C3_4 C4_4 H4_4 125.6 . . ?
C5_4 C4_4 H4_4 125.6 . . ?
Cr1_6 C4_4 H4_4 125.6 . . ?
C1_4 C5_4 C4_4 108.1(2) . . ?
C1_4 C5_4 Cr1_6 72.31(14) . . ?
C4_4 C5_4 Cr1_6 72.30(14) . . ?
C1_4 C5_4 H5_4 125.9 . . ?
C4_4 C5_4 H5_4 125.9 . . ?
Cr1_6 C5_4 H5_4 121.2 . . ?
C1_1 Cr1_5 C2_3 100.10(9) . . ?
C1_1 Cr1_5 C5_3 151.47(9) . . ?
C2_3 Cr1_5 C5_3 59.55(9) . . ?
C1_1 Cr1_5 C4_3 152.02(9) . . ?
C2_3 Cr1_5 C4_3 59.38(9) . . ?
C5_3 Cr1_5 C4_3 35.91(9) . . ?
C1_1 Cr1_5 Cl1_5 99.17(6) . . ?
C2_3 Cr1_5 Cl1_5 160.21(7) . . ?
C5_3 Cr1_5 Cl1_5 100.84(6) . . ?
C4_3 Cr1_5 Cl1_5 103.70(7) . . ?
C1_1 Cr1_5 C1_3 116.48(9) . . ?
C2_3 Cr1_5 C1_3 35.86(8) . . ?
C5_3 Cr1_5 C1_3 35.37(9) . . ?
C4_3 Cr1_5 C1_3 59.22(9) . . ?
Cl1_5 Cr1_5 C1_3 128.49(6) . . ?
C1_1 Cr1_5 C3_3 117.18(9) . . ?
C2_3 Cr1_5 C3_3 35.73(9) . . ?
C5_3 Cr1_5 C3_3 59.13(9) . . ?
C4_3 Cr1_5 C3_3 35.12(9) . . ?
Cl1_5 Cr1_5 C3_3 134.14(7) . . ?
C1_3 Cr1_5 C3_3 59.14(8) . . ?
C1_2 Cr1_6 C2_4 98.55(9) . . ?
C1_2 Cr1_6 Cl1_6 100.16(6) . . ?
C2_4 Cr1_6 Cl1_6 161.15(7) . . ?
C1_2 Cr1_6 C1_4 114.88(9) . . ?
C2_4 Cr1_6 C1_4 36.03(8) . . ?
Cl1_6 Cr1_6 C1_4 130.38(6) . . ?
C1_2 Cr1_6 C3_4 116.28(9) . . ?
C2_4 Cr1_6 C3_4 35.80(9) . . ?
Cl1_6 Cr1_6 C3_4 133.03(7) . . ?
C1_4 Cr1_6 C3_4 59.32(8) . . ?
C1_2 Cr1_6 C5_4 149.74(9) . . ?
C2_4 Cr1_6 C5_4 59.29(9) . . ?
Cl1_6 Cr1_6 C5_4 102.42(6) . . ?
C1_4 Cr1_6 C5_4 35.13(9) . . ?
C3_4 Cr1_6 C5_4 58.88(9) . . ?
C1_2 Cr1_6 C4_4 151.19(9) . . ?
C2_4 Cr1_6 C4_4 59.04(9) . . ?
Cl1_6 Cr1_6 C4_4 103.82(6) . . ?
C1_4 Cr1_6 C4_4 58.79(9) . . ?
C3_4 Cr1_6 C4_4 34.99(9) . . ?
C5_4 Cr1_6 C4_4 35.41(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
N2_1 C1_1 N1_1 C2_1 -0.1(2) . . . . ?
Cr1_5 C1_1 N1_1 C2_1 176.74(16) . . . . ?
N2_1 C1_1 N1_1 C4_1 -177.8(2) . . . . ?
Cr1_5 C1_1 N1_1 C4_1 -1.0(3) . . . . ?
C1_1 N1_1 C2_1 C3_1 -0.5(3) . . . . ?
C4_1 N1_1 C2_1 C3_1 177.3(2) . . . . ?
C1_1 N1_1 C2_1 C5_1 178.9(2) . . . . ?
C4_1 N1_1 C2_1 C5_1 -3.3(3) . . . . ?
N1_1 C1_1 N2_1 C3_1 0.6(2) . . . . ?
Cr1_5 C1_1 N2_1 C3_1 -176.12(16) . . . . ?
N1_1 C1_1 N2_1 C7_1 -179.9(2) . . . . ?
Cr1_5 C1_1 N2_1 C7_1 3.3(3) . . . . ?
N1_1 C2_1 C3_1 N2_1 0.9(2) . . . . ?
C5_1 C2_1 C3_1 N2_1 -178.4(2) . . . . ?
N1_1 C2_1 C3_1 C6_1 -176.6(2) . . . . ?
C5_1 C2_1 C3_1 C6_1 4.1(5) . . . . ?
C1_1 N2_1 C3_1 C2_1 -1.0(3) . . . . ?
C7_1 N2_1 C3_1 C2_1 179.6(2) . . . . ?
C1_1 N2_1 C3_1 C6_1 176.7(2) . . . . ?
C7_1 N2_1 C3_1 C6_1 -2.7(3) . . . . ?
N2_2 C1_2 N1_2 C2_2 0.2(2) . . . . ?
Cr1_6 C1_2 N1_2 C2_2 179.88(16) . . . . ?
N2_2 C1_2 N1_2 C4_2 -176.2(2) . . . . ?
Cr1_6 C1_2 N1_2 C4_2 3.5(3) . . . . ?
C1_2 N1_2 C2_2 C3_2 -0.2(3) . . . . ?
C4_2 N1_2 C2_2 C3_2 176.2(2) . . . . ?
C1_2 N1_2 C2_2 C5_2 178.0(2) . . . . ?
C4_2 N1_2 C2_2 C5_2 -5.6(3) . . . . ?
N1_2 C1_2 N2_2 C3_2 -0.1(2) . . . . ?
Cr1_6 C1_2 N2_2 C3_2 -179.76(16) . . . . ?
N1_2 C1_2 N2_2 C7_2 178.9(2) . . . . ?
Cr1_6 C1_2 N2_2 C7_2 -0.7(3) . . . . ?
N1_2 C2_2 C3_2 N2_2 0.2(2) . . . . ?
C5_2 C2_2 C3_2 N2_2 -177.9(2) . . . . ?
N1_2 C2_2 C3_2 C6_2 179.8(2) . . . . ?
C5_2 C2_2 C3_2 C6_2 1.8(5) . . . . ?
C1_2 N2_2 C3_2 C2_2 -0.1(3) . . . . ?
C7_2 N2_2 C3_2 C2_2 -179.1(2) . . . . ?
C1_2 N2_2 C3_2 C6_2 -179.7(2) . . . . ?
C7_2 N2_2 C3_2 C6_2 1.2(3) . . . . ?
C5_3 C1_3 C2_3 C3_3 -3.6(3) . . . . ?
Cr1_5 C1_3 C2_3 C3_3 -66.03(16) . . . . ?
C5_3 C1_3 C2_3 Cr1_5 62.39(16) . . . . ?
C1_3 C2_3 C3_3 C4_3 3.6(3) . . . . ?
Cr1_5 C2_3 C3_3 C4_3 -62.26(17) . . . . ?
C1_3 C2_3 C3_3 Cr1_5 65.90(16) . . . . ?
C2_3 C3_3 C4_3 C5_3 -2.2(3) . . . . ?
Cr1_5 C3_3 C4_3 C5_3 -63.89(17) . . . . ?
C2_3 C3_3 C4_3 Cr1_5 61.66(17) . . . . ?
C2_3 C1_3 C5_3 C4_3 2.3(3) . . . . ?
Cr1_5 C1_3 C5_3 C4_3 64.16(17) . . . . ?
C2_3 C1_3 C5_3 Cr1_5 -61.89(16) . . . . ?
C3_3 C4_3 C5_3 C1_3 0.0(3) . . . . ?
Cr1_5 C4_3 C5_3 C1_3 -64.81(17) . . . . ?
C3_3 C4_3 C5_3 Cr1_5 64.78(18) . . . . ?
C5_4 C1_4 C2_4 C3_4 -3.4(3) . . . . ?
Cr1_6 C1_4 C2_4 C3_4 -66.82(16) . . . . ?
C5_4 C1_4 C2_4 Cr1_6 63.42(16) . . . . ?
C1_4 C2_4 C3_4 C4_4 3.3(3) . . . . ?
Cr1_6 C2_4 C3_4 C4_4 -63.43(17) . . . . ?
C1_4 C2_4 C3_4 Cr1_6 66.72(16) . . . . ?
C2_4 C3_4 C4_4 C5_4 -1.9(3) . . . . ?
Cr1_6 C3_4 C4_4 C5_4 -63.63(17) . . . . ?
C2_4 C3_4 C4_4 Cr1_6 61.71(16) . . . . ?
C2_4 C1_4 C5_4 C4_4 2.2(3) . . . . ?
Cr1_6 C1_4 C5_4 C4_4 63.88(17) . . . . ?
C2_4 C1_4 C5_4 Cr1_6 -61.68(16) . . . . ?
C3_4 C4_4 C5_4 C1_4 -0.2(3) . . . . ?
Cr1_6 C4_4 C5_4 C1_4 -63.89(17) . . . . ?
C3_4 C4_4 C5_4 Cr1_6 63.70(17) . . . . ?

_refine_diff_density_max         1.409
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2279746'
loop_
_audit_author_name
_audit_author_address
'Udo Radius'
;University Wurzburg
Germany
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H29 Cl Cr N2'
_chemical_formula_sum            'C26 H29 Cl Cr N2'
_chemical_formula_weight         456.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.9527(2)
_cell_length_b                   8.58380(10)
_cell_length_c                   33.4485(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.0050(10)
_cell_angle_gamma                90
_cell_volume                     9455.43(14)
_cell_formula_units_Z            16
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    33567
_cell_measurement_theta_min      2.6820
_cell_measurement_theta_max      77.0980

_exptl_crystal_description       block
_exptl_crystal_colour            'clear violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             3840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.123
_exptl_absorpt_coefficient_mu    5.117
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            48886
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.644
_diffrn_reflns_theta_max         72.128
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9231
_reflns_number_gt                8625
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0468P)²+17.0112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9231
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.003
_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_1 Cr 0.61655(2) 0.80940(4) 0.75217(2) 0.01998(9) Uani 1 1 d . . . . .
Cl1_1 Cl 0.66826(2) 0.68839(6) 0.71979(2) 0.03032(12) Uani 1 1 d . . . . .
C2_1 C 0.58468(7) 0.7816(3) 0.81294(7) 0.0340(5) Uani 1 1 d . . . . .
H2_1 H 0.592285 0.836587 0.838476 0.041 Uiso 1 1 calc R U . . .
C3_1 C 0.59782(7) 0.6338(3) 0.80162(7) 0.0352(5) Uani 1 1 d . . . . .
H3_1 H 0.617267 0.571270 0.815801 0.042 Uiso 1 1 calc R U . . .
C4_1 C 0.57713(7) 0.5937(3) 0.76539(8) 0.0362(5) Uani 1 1 d . . . . .
H4_1 H 0.578697 0.490625 0.751574 0.043 Uiso 1 1 calc R U . . .
C5_1 C 0.55057(7) 0.7151(3) 0.75461(8) 0.0379(5) Uani 1 1 d . . . . .
H5_1 H 0.529900 0.713898 0.732001 0.046 Uiso 1 1 calc R U . . .
C1_1 C 0.55591(7) 0.8336(3) 0.78336(7) 0.0351(5) Uani 1 1 d . . . . .
H1_1 H 0.539371 0.930958 0.784789 0.042 Uiso 1 1 calc R U . . .
Cr1_2 Cr 0.61087(2) 0.63509(4) 0.48867(2) 0.01952(9) Uani 1 1 d . . . . .
C2_2 C 0.55534(6) 0.5249(3) 0.45644(6) 0.0275(4) Uani 1 1 d . . . . .
H2_2 H 0.549115 0.410930 0.455311 0.033 Uiso 1 1 calc R U . . .
C3_2 C 0.57574(7) 0.6101(3) 0.42688(6) 0.0298(5) Uani 1 1 d . . . . .
H3_2 H 0.587920 0.568043 0.403923 0.036 Uiso 1 1 calc R U . . .
C4_2 C 0.57466(6) 0.7672(3) 0.43768(7) 0.0302(5) Uani 1 1 d . . . . .
H4_2 H 0.585167 0.855825 0.421616 0.036 Uiso 1 1 calc R U . . .
C5_2 C 0.55305(6) 0.7810(3) 0.47348(7) 0.0287(4) Uani 1 1 d . . . . .
H5_2 H 0.545366 0.880871 0.486632 0.034 Uiso 1 1 calc R U . . .
C1_2 C 0.54026(6) 0.6312(3) 0.48455(6) 0.0268(4) Uani 1 1 d . . . . .
H1_2 H 0.521853 0.605691 0.506782 0.032 Uiso 1 1 calc R U . . .
Cl1_2 Cl 0.65210(2) 0.82425(6) 0.51723(2) 0.03026(12) Uani 1 1 d . . . . .
C1_3 C 0.62980(6) 1.0420(2) 0.73699(5) 0.0207(4) Uani 1 1 d . . . . .
N1_3 N 0.61902(5) 1.1206(2) 0.70305(5) 0.0228(3) Uani 1 1 d . . . . .
C2_3 C 0.63460(7) 1.2705(3) 0.70330(6) 0.0266(4) Uani 1 1 d . . . . .
H2_3 H 0.631101 1.346512 0.682835 0.032 Uiso 1 1 calc R U . . .
N2_3 N 0.65241(5) 1.1469(2) 0.75841(5) 0.0222(3) Uani 1 1 d . . . . .
C3_3 C 0.65572(7) 1.2872(2) 0.73832(6) 0.0261(4) Uani 1 1 d . . . . .
H3_3 H 0.670022 1.377285 0.747399 0.031 Uiso 1 1 calc R U . . .
C4_3 C 0.59335(6) 1.0563(2) 0.67125(6) 0.0241(4) Uani 1 1 d . . . . .
C5_3 C 0.61134(7) 0.9840(3) 0.63910(6) 0.0275(4) Uani 1 1 d . . . . .
C6_3 C 0.58556(8) 0.9184(3) 0.60968(6) 0.0323(5) Uani 1 1 d . . . . .
H6_3 H 0.597049 0.867292 0.587564 0.039 Uiso 1 1 calc R U . . .
C7_3 C 0.54366(8) 0.9258(3) 0.61183(6) 0.0346(5) Uani 1 1 d . . . . .
C8_3 C 0.52711(7) 1.0038(3) 0.64375(6) 0.0332(5) Uani 1 1 d . . . . .
H8_3 H 0.498427 1.011164 0.645070 0.040 Uiso 1 1 calc R U . . .
C9_3 C 0.55137(7) 1.0714(3) 0.67384(6) 0.0284(5) Uani 1 1 d . . . . .
C10_3 C 0.65685(7) 0.9743(3) 0.63697(6) 0.0328(5) Uani 1 1 d . . . . .
H10A_3 H 0.663993 0.930966 0.611043 0.049 Uiso 1 1 calc R U . . .
H10B_3 H 0.667615 0.906896 0.658478 0.049 Uiso 1 1 calc R U . . .
H10C_3 H 0.668539 1.078792 0.640008 0.049 Uiso 1 1 calc R U . . .
C11_3 C 0.51629(10) 0.8502(3) 0.58016(8) 0.0479(7) Uani 1 1 d . . . . .
H11A_3 H 0.488196 0.851620 0.588841 0.072 Uiso 1 1 calc R U . . .
H11B_3 H 0.524899 0.742244 0.576128 0.072 Uiso 1 1 calc R U . . .
H11C_3 H 0.518048 0.907869 0.554986 0.072 Uiso 1 1 calc R U . . .
C12_3 C 0.53306(7) 1.1587(3) 0.70776(7) 0.0375(5) Uani 1 1 d . . . . .
H12A_3 H 0.503866 1.172048 0.702227 0.056 Uiso 1 1 calc R U . . .
H12B_3 H 0.545991 1.261098 0.710507 0.056 Uiso 1 1 calc R U . . .
H12C_3 H 0.537383 1.099761 0.732639 0.056 Uiso 1 1 calc R U . . .
C13_3 C 0.67051(6) 1.1193(2) 0.79769(6) 0.0229(4) Uani 1 1 d . . . . .
C14_3 C 0.64839(7) 1.1582(2) 0.83109(6) 0.0248(4) Uani 1 1 d . . . . .
C15_3 C 0.66743(7) 1.1400(3) 0.86861(6) 0.0282(5) Uani 1 1 d . . . . .
H15_3 H 0.653244 1.168812 0.891717 0.034 Uiso 1 1 calc R U . . .
C16_3 C 0.70658(7) 1.0807(3) 0.87329(6) 0.0297(5) Uani 1 1 d . . . . .
C17_3 C 0.72719(6) 1.0410(3) 0.83919(7) 0.0315(5) Uani 1 1 d . . . . .
H17_3 H 0.753910 0.999994 0.842095 0.038 Uiso 1 1 calc R U . . .
C18_3 C 0.70987(6) 1.0595(3) 0.80090(6) 0.0272(4) Uani 1 1 d . . . . .
C19_3 C 0.60511(7) 1.2154(3) 0.82704(6) 0.0317(5) Uani 1 1 d . . . . .
H19A_3 H 0.596773 1.257203 0.852747 0.048 Uiso 1 1 calc R U . . .
H19B_3 H 0.587270 1.128693 0.819044 0.048 Uiso 1 1 calc R U . . .
H19C_3 H 0.603212 1.297477 0.806686 0.048 Uiso 1 1 calc R U . . .
C20_3 C 0.72610(8) 1.0582(3) 0.91449(7) 0.0390(6) Uani 1 1 d . . . . .
H20A_3 H 0.731920 0.947345 0.918808 0.058 Uiso 1 1 calc R U . . .
H20B_3 H 0.707555 1.094798 0.934753 0.058 Uiso 1 1 calc R U . . .
H20C_3 H 0.751458 1.117683 0.916616 0.058 Uiso 1 1 calc R U . . .
C21_3 C 0.73266(7) 1.0174(3) 0.76421(7) 0.0366(5) Uani 1 1 d . . . . .
H21A_3 H 0.759165 0.973606 0.772256 0.055 Uiso 1 1 calc R U . . .
H21B_3 H 0.736574 1.111016 0.748006 0.055 Uiso 1 1 calc R U . . .
H21C_3 H 0.717083 0.940290 0.748460 0.055 Uiso 1 1 calc R U . . .
C1_4 C 0.64119(6) 0.4325(2) 0.50911(6) 0.0203(4) Uani 1 1 d . . . . .
N1_4 N 0.63714(5) 0.3565(2) 0.54438(5) 0.0225(3) Uani 1 1 d . . . . .
C2_4 C 0.66291(7) 0.2297(3) 0.54775(7) 0.0326(5) Uani 1 1 d . . . . .
H2_4 H 0.665295 0.159216 0.569612 0.039 Uiso 1 1 calc R U . . .
N2_4 N 0.67041(5) 0.3499(2) 0.49070(5) 0.0223(3) Uani 1 1 d . . . . .
C3_4 C 0.68397(7) 0.2256(3) 0.51399(7) 0.0335(5) Uani 1 1 d . . . . .
H3_4 H 0.704184 0.151886 0.507419 0.040 Uiso 1 1 calc R U . . .
C4_4 C 0.60634(6) 0.3934(2) 0.57265(6) 0.0233(4) Uani 1 1 d . . . . .
C5_4 C 0.61570(7) 0.4951(3) 0.60409(6) 0.0273(4) Uani 1 1 d . . . . .
C6_4 C 0.58470(7) 0.5315(3) 0.62983(6) 0.0307(5) Uani 1 1 d . . . . .
H6_4 H 0.590241 0.600626 0.651524 0.037 Uiso 1 1 calc R U . . .
C7_4 C 0.54598(7) 0.4697(3) 0.62462(6) 0.0317(5) Uani 1 1 d . . . . .
C8_4 C 0.53842(7) 0.3643(3) 0.59356(6) 0.0299(5) Uani 1 1 d . . . . .
H8_4 H 0.512169 0.319298 0.590267 0.036 Uiso 1 1 calc R U . . .
C9_4 C 0.56850(7) 0.3232(3) 0.56719(6) 0.0263(4) Uani 1 1 d . . . . .
C10_4 C 0.65791(7) 0.5607(3) 0.60997(7) 0.0340(5) Uani 1 1 d . . . . .
H10A_4 H 0.659956 0.617183 0.635427 0.051 Uiso 1 1 calc R U . . .
H10B_4 H 0.663510 0.632197 0.587989 0.051 Uiso 1 1 calc R U . . .
H10C_4 H 0.677705 0.475504 0.610314 0.051 Uiso 1 1 calc R U . . .
C11_4 C 0.51235(8) 0.5172(4) 0.65183(7) 0.0443(6) Uani 1 1 d . . . . .
H11A_4 H 0.488324 0.452537 0.646094 0.066 Uiso 1 1 calc R U . . .
H11B_4 H 0.505494 0.626936 0.647204 0.066 Uiso 1 1 calc R U . . .
H11C_4 H 0.521450 0.502718 0.679786 0.066 Uiso 1 1 calc R U . . .
C12_4 C 0.56060(7) 0.2056(3) 0.53433(6) 0.0300(5) Uani 1 1 d . . . . .
H12A_4 H 0.532482 0.168900 0.535176 0.045 Uiso 1 1 calc R U . . .
H12B_4 H 0.579149 0.117170 0.538110 0.045 Uiso 1 1 calc R U . . .
H12C_4 H 0.565034 0.254308 0.508342 0.045 Uiso 1 1 calc R U . . .
C13_4 C 0.68328(6) 0.3776(2) 0.45055(6) 0.0225(4) Uani 1 1 d . . . . .
C14_4 C 0.66436(6) 0.2938(3) 0.41940(6) 0.0258(4) Uani 1 1 d . . . . .
C15_4 C 0.67787(7) 0.3175(3) 0.38098(6) 0.0290(5) Uani 1 1 d . . . . .
H15_4 H 0.665545 0.260936 0.359362 0.035 Uiso 1 1 calc R U . . .
C16_4 C 0.70896(7) 0.4217(3) 0.37334(6) 0.0299(5) Uani 1 1 d . . . . .
C17_4 C 0.72720(6) 0.5024(3) 0.40537(6) 0.0287(4) Uani 1 1 d . . . . .
H17_4 H 0.748556 0.573410 0.400414 0.034 Uiso 1 1 calc R U . . .
C18_4 C 0.71493(6) 0.4816(2) 0.44447(6) 0.0240(4) Uani 1 1 d . . . . .
C19_4 C 0.63048(7) 0.1808(3) 0.42727(7) 0.0339(5) Uani 1 1 d . . . . .
H19A_4 H 0.622653 0.126287 0.402442 0.051 Uiso 1 1 calc R U . . .
H19B_4 H 0.607033 0.237913 0.437004 0.051 Uiso 1 1 calc R U . . .
H19C_4 H 0.639733 0.104909 0.447486 0.051 Uiso 1 1 calc R U . . .
C20_4 C 0.72310(8) 0.4470(4) 0.33131(7) 0.0450(6) Uani 1 1 d . . . . .
H20A_4 H 0.723437 0.558869 0.325428 0.067 Uiso 1 1 calc R U . . .
H20B_4 H 0.704514 0.394262 0.312224 0.067 Uiso 1 1 calc R U . . .
H20C_4 H 0.750506 0.404387 0.329036 0.067 Uiso 1 1 calc R U . . .
C21_4 C 0.73446(6) 0.5710(3) 0.47870(7) 0.0301(5) Uani 1 1 d . . . . .
H21A_4 H 0.760979 0.610097 0.470885 0.045 Uiso 1 1 calc R U . . .
H21B_4 H 0.738058 0.502322 0.501952 0.045 Uiso 1 1 calc R U . . .
H21C_4 H 0.717062 0.658983 0.485562 0.045 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_1 C1_3 2.110(2) . ?
Cr1_1 C1_1 2.296(2) . ?
Cr1_1 Cl1_1 2.2988(6) . ?
Cr1_1 C4_1 2.314(2) . ?
Cr1_1 C5_1 2.324(2) . ?
Cr1_1 C2_1 2.332(2) . ?
Cr1_1 C3_1 2.337(2) . ?
C2_1 C3_1 1.397(4) . ?
C2_1 C1_1 1.418(3) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C4_1 1.412(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.400(4) . ?
C4_1 H4_1 1.0000 . ?
C5_1 C1_1 1.406(4) . ?
C5_1 H5_1 1.0000 . ?
C1_1 H1_1 1.0000 . ?
Cr1_2 C1_4 2.107(2) . ?
Cr1_2 C2_2 2.295(2) . ?
Cr1_2 Cl1_2 2.3031(6) . ?
Cr1_2 C5_2 2.321(2) . ?
Cr1_2 C1_2 2.326(2) . ?
Cr1_2 C4_2 2.340(2) . ?
Cr1_2 C3_2 2.343(2) . ?
C2_2 C1_2 1.413(3) . ?
C2_2 C3_2 1.418(3) . ?
C2_2 H2_2 1.0000 . ?
C3_2 C4_2 1.397(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.420(3) . ?
C4_2 H4_2 1.0000 . ?
C5_2 C1_2 1.407(3) . ?
C5_2 H5_2 1.0000 . ?
C1_2 H1_2 1.0000 . ?
C1_3 N1_3 1.357(2) . ?
C1_3 N2_3 1.357(3) . ?
N1_3 C2_3 1.385(3) . ?
N1_3 C4_3 1.445(3) . ?
C2_3 C3_3 1.349(3) . ?
C2_3 H2_3 0.9500 . ?
N2_3 C3_3 1.385(3) . ?
N2_3 C13_3 1.443(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.392(3) . ?
C4_3 C9_3 1.395(3) . ?
C5_3 C6_3 1.396(3) . ?
C5_3 C10_3 1.506(3) . ?
C6_3 C7_3 1.387(4) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.388(3) . ?
C7_3 C11_3 1.513(3) . ?
C8_3 C9_3 1.390(3) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C12_3 1.504(3) . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C13_3 C18_3 1.395(3) . ?
C13_3 C14_3 1.396(3) . ?
C14_3 C15_3 1.392(3) . ?
C14_3 C19_3 1.510(3) . ?
C15_3 C16_3 1.390(3) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.390(3) . ?
C16_3 C20_3 1.513(3) . ?
C17_3 C18_3 1.393(3) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C21_3 1.505(3) . ?
C19_3 H19A_3 0.9800 . ?
C19_3 H19B_3 0.9800 . ?
C19_3 H19C_3 0.9800 . ?
C20_3 H20A_3 0.9800 . ?
C20_3 H20B_3 0.9800 . ?
C20_3 H20C_3 0.9800 . ?
C21_3 H21A_3 0.9800 . ?
C21_3 H21B_3 0.9800 . ?
C21_3 H21C_3 0.9800 . ?
C1_4 N1_4 1.359(3) . ?
C1_4 N2_4 1.361(3) . ?
N1_4 C2_4 1.383(3) . ?
N1_4 C4_4 1.446(3) . ?
C2_4 C3_4 1.346(3) . ?
C2_4 H2_4 0.9500 . ?
N2_4 C3_4 1.386(3) . ?
N2_4 C13_4 1.442(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C9_4 1.391(3) . ?
C4_4 C5_4 1.393(3) . ?
C5_4 C6_4 1.394(3) . ?
C5_4 C10_4 1.507(3) . ?
C6_4 C7_4 1.387(3) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.394(3) . ?
C7_4 C11_4 1.514(3) . ?
C8_4 C9_4 1.395(3) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C12_4 1.509(3) . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C13_4 C18_4 1.393(3) . ?
C13_4 C14_4 1.395(3) . ?
C14_4 C15_4 1.390(3) . ?
C14_4 C19_4 1.509(3) . ?
C15_4 C16_4 1.391(3) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.394(3) . ?
C16_4 C20_4 1.512(3) . ?
C17_4 C18_4 1.394(3) . ?
C17_4 H17_4 0.9500 . ?
C18_4 C21_4 1.504(3) . ?
C19_4 H19A_4 0.9800 . ?
C19_4 H19B_4 0.9800 . ?
C19_4 H19C_4 0.9800 . ?
C20_4 H20A_4 0.9800 . ?
C20_4 H20B_4 0.9800 . ?
C20_4 H20C_4 0.9800 . ?
C21_4 H21A_4 0.9800 . ?
C21_4 H21B_4 0.9800 . ?
C21_4 H21C_4 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
C1_3 Cr1_1 C1_1 102.39(8) . . ?
C1_3 Cr1_1 Cl1_1 98.70(5) . . ?
C1_1 Cr1_1 Cl1_1 157.86(7) . . ?
C1_3 Cr1_1 C4_1 157.80(8) . . ?
C1_1 Cr1_1 C4_1 58.81(9) . . ?
Cl1_1 Cr1_1 C4_1 99.13(6) . . ?
C1_3 Cr1_1 C5_1 122.67(9) . . ?
C1_1 Cr1_1 C5_1 35.44(9) . . ?
Cl1_1 Cr1_1 C5_1 124.68(7) . . ?
C4_1 Cr1_1 C5_1 35.15(9) . . ?
C1_3 Cr1_1 C2_1 114.19(8) . . ?
C1_1 Cr1_1 C2_1 35.67(9) . . ?
Cl1_1 Cr1_1 C2_1 136.73(6) . . ?
C4_1 Cr1_1 C2_1 58.58(9) . . ?
C5_1 Cr1_1 C2_1 58.90(9) . . ?
C1_3 Cr1_1 C3_1 147.46(8) . . ?
C1_1 Cr1_1 C3_1 58.73(9) . . ?
Cl1_1 Cr1_1 C3_1 105.10(6) . . ?
C4_1 Cr1_1 C3_1 35.35(9) . . ?
C5_1 Cr1_1 C3_1 58.66(9) . . ?
C2_1 Cr1_1 C3_1 34.83(9) . . ?
C3_1 C2_1 C1_1 107.6(2) . . ?
C3_1 C2_1 Cr1_1 72.74(13) . . ?
C1_1 C2_1 Cr1_1 70.75(12) . . ?
C3_1 C2_1 H2_1 126.1 . . ?
C1_1 C2_1 H2_1 126.1 . . ?
Cr1_1 C2_1 H2_1 126.1 . . ?
C2_1 C3_1 C4_1 108.0(2) . . ?
C2_1 C3_1 Cr1_1 72.43(13) . . ?
C4_1 C3_1 Cr1_1 71.44(13) . . ?
C2_1 C3_1 H3_1 126.0 . . ?
C4_1 C3_1 H3_1 126.0 . . ?
Cr1_1 C3_1 H3_1 121.9 . . ?
C5_1 C4_1 C3_1 108.5(2) . . ?
C5_1 C4_1 Cr1_1 72.84(14) . . ?
C3_1 C4_1 Cr1_1 73.21(13) . . ?
C5_1 C4_1 H4_1 125.5 . . ?
C3_1 C4_1 H4_1 125.5 . . ?
Cr1_1 C4_1 H4_1 125.5 . . ?
C4_1 C5_1 C1_1 107.5(2) . . ?
C4_1 C5_1 Cr1_1 72.01(13) . . ?
C1_1 C5_1 Cr1_1 71.17(13) . . ?
C4_1 C5_1 H5_1 126.2 . . ?
C1_1 C5_1 H5_1 126.2 . . ?
Cr1_1 C5_1 H5_1 126.2 . . ?
C5_1 C1_1 C2_1 108.3(2) . . ?
C5_1 C1_1 Cr1_1 73.39(13) . . ?
C2_1 C1_1 Cr1_1 73.58(13) . . ?
C5_1 C1_1 H1_1 125.6 . . ?
C2_1 C1_1 H1_1 125.6 . . ?
Cr1_1 C1_1 H1_1 125.6 . . ?
C1_4 Cr1_2 C2_2 99.99(8) . . ?
C1_4 Cr1_2 Cl1_2 100.43(5) . . ?
C2_2 Cr1_2 Cl1_2 159.15(6) . . ?
C1_4 Cr1_2 C5_2 153.17(8) . . ?
C2_2 Cr1_2 C5_2 59.00(8) . . ?
Cl1_2 Cr1_2 C5_2 100.25(6) . . ?
C1_4 Cr1_2 C1_2 117.97(8) . . ?
C2_2 Cr1_2 C1_2 35.60(8) . . ?
Cl1_2 Cr1_2 C1_2 127.52(6) . . ?
C5_2 Cr1_2 C1_2 35.25(8) . . ?
C1_4 Cr1_2 C4_2 149.34(8) . . ?
C2_2 Cr1_2 C4_2 58.64(8) . . ?
Cl1_2 Cr1_2 C4_2 103.83(6) . . ?
C5_2 Cr1_2 C4_2 35.46(8) . . ?
C1_2 Cr1_2 C4_2 58.70(7) . . ?
C1_4 Cr1_2 C3_2 115.13(8) . . ?
C2_2 Cr1_2 C3_2 35.59(8) . . ?
Cl1_2 Cr1_2 C3_2 134.14(6) . . ?
C5_2 Cr1_2 C3_2 58.67(8) . . ?
C1_2 Cr1_2 C3_2 58.95(7) . . ?
C4_2 Cr1_2 C3_2 34.71(8) . . ?
C1_2 C2_2 C3_2 108.5(2) . . ?
C1_2 C2_2 Cr1_2 73.41(12) . . ?
C3_2 C2_2 Cr1_2 74.06(12) . . ?
C1_2 C2_2 H2_2 125.5 . . ?
C3_2 C2_2 H2_2 125.5 . . ?
Cr1_2 C2_2 H2_2 125.5 . . ?
C4_2 C3_2 C2_2 107.50(19) . . ?
C4_2 C3_2 Cr1_2 72.53(12) . . ?
C2_2 C3_2 Cr1_2 70.35(12) . . ?
C4_2 C3_2 H3_2 126.3 . . ?
C2_2 C3_2 H3_2 126.3 . . ?
Cr1_2 C3_2 H3_2 122.6 . . ?
C3_2 C4_2 C5_2 108.47(19) . . ?
C3_2 C4_2 Cr1_2 72.76(12) . . ?
C5_2 C4_2 Cr1_2 71.55(12) . . ?
C3_2 C4_2 H4_2 125.7 . . ?
C5_2 C4_2 H4_2 125.7 . . ?
Cr1_2 C4_2 H4_2 125.7 . . ?
C1_2 C5_2 C4_2 108.0(2) . . ?
C1_2 C5_2 Cr1_2 72.57(12) . . ?
C4_2 C5_2 Cr1_2 72.99(12) . . ?
C1_2 C5_2 H5_2 125.8 . . ?
C4_2 C5_2 H5_2 125.8 . . ?
Cr1_2 C5_2 H5_2 125.8 . . ?
C5_2 C1_2 C2_2 107.42(19) . . ?
C5_2 C1_2 Cr1_2 72.18(11) . . ?
C2_2 C1_2 Cr1_2 70.99(12) . . ?
C5_2 C1_2 H1_2 126.2 . . ?
C2_2 C1_2 H1_2 126.2 . . ?
Cr1_2 C1_2 H1_2 126.2 . . ?
N1_3 C1_3 N2_3 103.58(17) . . ?
N1_3 C1_3 Cr1_1 128.43(14) . . ?
N2_3 C1_3 Cr1_1 127.95(14) . . ?
C1_3 N1_3 C2_3 111.75(17) . . ?
C1_3 N1_3 C4_3 123.74(17) . . ?
C2_3 N1_3 C4_3 124.48(17) . . ?
C3_3 C2_3 N1_3 106.49(18) . . ?
C3_3 C2_3 H2_3 126.8 . . ?
N1_3 C2_3 H2_3 126.8 . . ?
C1_3 N2_3 C3_3 111.82(16) . . ?
C1_3 N2_3 C13_3 125.02(17) . . ?
C3_3 N2_3 C13_3 123.16(17) . . ?
C2_3 C3_3 N2_3 106.36(18) . . ?
C2_3 C3_3 H3_3 126.8 . . ?
N2_3 C3_3 H3_3 126.8 . . ?
C5_3 C4_3 C9_3 122.64(19) . . ?
C5_3 C4_3 N1_3 118.99(19) . . ?
C9_3 C4_3 N1_3 118.36(18) . . ?
C4_3 C5_3 C6_3 117.3(2) . . ?
C4_3 C5_3 C10_3 120.85(19) . . ?
C6_3 C5_3 C10_3 121.8(2) . . ?
C7_3 C6_3 C5_3 121.8(2) . . ?
C7_3 C6_3 H6_3 119.1 . . ?
C5_3 C6_3 H6_3 119.1 . . ?
C6_3 C7_3 C8_3 118.7(2) . . ?
C6_3 C7_3 C11_3 121.0(2) . . ?
C8_3 C7_3 C11_3 120.3(2) . . ?
C7_3 C8_3 C9_3 121.8(2) . . ?
C7_3 C8_3 H8_3 119.1 . . ?
C9_3 C8_3 H8_3 119.1 . . ?
C8_3 C9_3 C4_3 117.6(2) . . ?
C8_3 C9_3 C12_3 121.2(2) . . ?
C4_3 C9_3 C12_3 121.2(2) . . ?
C5_3 C10_3 H10A_3 109.5 . . ?
C5_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C5_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C7_3 C11_3 H11A_3 109.5 . . ?
C7_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C7_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C9_3 C12_3 H12A_3 109.5 . . ?
C9_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C9_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C18_3 C13_3 C14_3 122.45(19) . . ?
C18_3 C13_3 N2_3 118.93(17) . . ?
C14_3 C13_3 N2_3 118.58(18) . . ?
C15_3 C14_3 C13_3 117.6(2) . . ?
C15_3 C14_3 C19_3 120.80(19) . . ?
C13_3 C14_3 C19_3 121.62(18) . . ?
C16_3 C15_3 C14_3 122.0(2) . . ?
C16_3 C15_3 H15_3 119.0 . . ?
C14_3 C15_3 H15_3 119.0 . . ?
C17_3 C16_3 C15_3 118.38(19) . . ?
C17_3 C16_3 C20_3 120.8(2) . . ?
C15_3 C16_3 C20_3 120.8(2) . . ?
C16_3 C17_3 C18_3 122.0(2) . . ?
C16_3 C17_3 H17_3 119.0 . . ?
C18_3 C17_3 H17_3 119.0 . . ?
C17_3 C18_3 C13_3 117.56(19) . . ?
C17_3 C18_3 C21_3 121.5(2) . . ?
C13_3 C18_3 C21_3 120.96(19) . . ?
C14_3 C19_3 H19A_3 109.5 . . ?
C14_3 C19_3 H19B_3 109.5 . . ?
H19A_3 C19_3 H19B_3 109.5 . . ?
C14_3 C19_3 H19C_3 109.5 . . ?
H19A_3 C19_3 H19C_3 109.5 . . ?
H19B_3 C19_3 H19C_3 109.5 . . ?
C16_3 C20_3 H20A_3 109.5 . . ?
C16_3 C20_3 H20B_3 109.5 . . ?
H20A_3 C20_3 H20B_3 109.5 . . ?
C16_3 C20_3 H20C_3 109.5 . . ?
H20A_3 C20_3 H20C_3 109.5 . . ?
H20B_3 C20_3 H20C_3 109.5 . . ?
C18_3 C21_3 H21A_3 109.5 . . ?
C18_3 C21_3 H21B_3 109.5 . . ?
H21A_3 C21_3 H21B_3 109.5 . . ?
C18_3 C21_3 H21C_3 109.5 . . ?
H21A_3 C21_3 H21C_3 109.5 . . ?
H21B_3 C21_3 H21C_3 109.5 . . ?
N1_4 C1_4 N2_4 103.60(17) . . ?
N1_4 C1_4 Cr1_2 128.19(14) . . ?
N2_4 C1_4 Cr1_2 128.18(14) . . ?
C1_4 N1_4 C2_4 111.73(17) . . ?
C1_4 N1_4 C4_4 123.69(17) . . ?
C2_4 N1_4 C4_4 124.22(17) . . ?
C3_4 C2_4 N1_4 106.57(19) . . ?
C3_4 C2_4 H2_4 126.7 . . ?
N1_4 C2_4 H2_4 126.7 . . ?
C1_4 N2_4 C3_4 111.48(17) . . ?
C1_4 N2_4 C13_4 124.85(16) . . ?
C3_4 N2_4 C13_4 123.43(17) . . ?
C2_4 C3_4 N2_4 106.62(19) . . ?
C2_4 C3_4 H3_4 126.7 . . ?
N2_4 C3_4 H3_4 126.7 . . ?
C9_4 C4_4 C5_4 122.98(19) . . ?
C9_4 C4_4 N1_4 117.73(18) . . ?
C5_4 C4_4 N1_4 119.29(18) . . ?
C4_4 C5_4 C6_4 117.3(2) . . ?
C4_4 C5_4 C10_4 120.77(19) . . ?
C6_4 C5_4 C10_4 121.9(2) . . ?
C7_4 C6_4 C5_4 121.8(2) . . ?
C7_4 C6_4 H6_4 119.1 . . ?
C5_4 C6_4 H6_4 119.1 . . ?
C6_4 C7_4 C8_4 118.8(2) . . ?
C6_4 C7_4 C11_4 120.7(2) . . ?
C8_4 C7_4 C11_4 120.5(2) . . ?
C7_4 C8_4 C9_4 121.5(2) . . ?
C7_4 C8_4 H8_4 119.2 . . ?
C9_4 C8_4 H8_4 119.2 . . ?
C4_4 C9_4 C8_4 117.5(2) . . ?
C4_4 C9_4 C12_4 121.11(19) . . ?
C8_4 C9_4 C12_4 121.4(2) . . ?
C5_4 C10_4 H10A_4 109.5 . . ?
C5_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C5_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C7_4 C11_4 H11A_4 109.5 . . ?
C7_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C7_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C9_4 C12_4 H12A_4 109.5 . . ?
C9_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C9_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C18_4 C13_4 C14_4 122.58(19) . . ?
C18_4 C13_4 N2_4 119.17(17) . . ?
C14_4 C13_4 N2_4 118.20(18) . . ?
C15_4 C14_4 C13_4 117.8(2) . . ?
C15_4 C14_4 C19_4 121.22(19) . . ?
C13_4 C14_4 C19_4 120.99(19) . . ?
C14_4 C15_4 C16_4 121.7(2) . . ?
C14_4 C15_4 H15_4 119.1 . . ?
C16_4 C15_4 H15_4 119.1 . . ?
C15_4 C16_4 C17_4 118.6(2) . . ?
C15_4 C16_4 C20_4 121.1(2) . . ?
C17_4 C16_4 C20_4 120.3(2) . . ?
C16_4 C17_4 C18_4 121.7(2) . . ?
C16_4 C17_4 H17_4 119.1 . . ?
C18_4 C17_4 H17_4 119.1 . . ?
C13_4 C18_4 C17_4 117.53(19) . . ?
C13_4 C18_4 C21_4 121.24(19) . . ?
C17_4 C18_4 C21_4 121.22(19) . . ?
C14_4 C19_4 H19A_4 109.5 . . ?
C14_4 C19_4 H19B_4 109.5 . . ?
H19A_4 C19_4 H19B_4 109.5 . . ?
C14_4 C19_4 H19C_4 109.5 . . ?
H19A_4 C19_4 H19C_4 109.5 . . ?
H19B_4 C19_4 H19C_4 109.5 . . ?
C16_4 C20_4 H20A_4 109.5 . . ?
C16_4 C20_4 H20B_4 109.5 . . ?
H20A_4 C20_4 H20B_4 109.5 . . ?
C16_4 C20_4 H20C_4 109.5 . . ?
H20A_4 C20_4 H20C_4 109.5 . . ?
H20B_4 C20_4 H20C_4 109.5 . . ?
C18_4 C21_4 H21A_4 109.5 . . ?
C18_4 C21_4 H21B_4 109.5 . . ?
H21A_4 C21_4 H21B_4 109.5 . . ?
C18_4 C21_4 H21C_4 109.5 . . ?
H21A_4 C21_4 H21C_4 109.5 . . ?
H21B_4 C21_4 H21C_4 109.5 . . ?

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
C1_1 C2_1 C3_1 C4_1 -0.4(3) . . . . ?
Cr1_1 C2_1 C3_1 C4_1 -62.99(16) . . . . ?
C1_1 C2_1 C3_1 Cr1_1 62.57(16) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.1(3) . . . . ?
Cr1_1 C3_1 C4_1 C5_1 -64.78(17) . . . . ?
C2_1 C3_1 C4_1 Cr1_1 63.63(16) . . . . ?
C3_1 C4_1 C5_1 C1_1 2.3(3) . . . . ?
Cr1_1 C4_1 C5_1 C1_1 -62.75(17) . . . . ?
C3_1 C4_1 C5_1 Cr1_1 65.02(16) . . . . ?
C4_1 C5_1 C1_1 C2_1 -2.5(3) . . . . ?
Cr1_1 C5_1 C1_1 C2_1 -65.82(16) . . . . ?
C4_1 C5_1 C1_1 Cr1_1 63.30(16) . . . . ?
C3_1 C2_1 C1_1 C5_1 1.8(3) . . . . ?
Cr1_1 C2_1 C1_1 C5_1 65.70(16) . . . . ?
C3_1 C2_1 C1_1 Cr1_1 -63.87(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 2.4(2) . . . . ?
Cr1_2 C2_2 C3_2 C4_2 -63.46(15) . . . . ?
C1_2 C2_2 C3_2 Cr1_2 65.88(14) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.0(2) . . . . ?
Cr1_2 C3_2 C4_2 C5_2 -63.06(15) . . . . ?
C2_2 C3_2 C4_2 Cr1_2 62.04(14) . . . . ?
C3_2 C4_2 C5_2 C1_2 -0.8(2) . . . . ?
Cr1_2 C4_2 C5_2 C1_2 -64.60(15) . . . . ?
C3_2 C4_2 C5_2 Cr1_2 63.85(15) . . . . ?
C4_2 C5_2 C1_2 C2_2 2.2(2) . . . . ?
Cr1_2 C5_2 C1_2 C2_2 -62.65(14) . . . . ?
C4_2 C5_2 C1_2 Cr1_2 64.88(15) . . . . ?
C3_2 C2_2 C1_2 C5_2 -2.9(2) . . . . ?
Cr1_2 C2_2 C1_2 C5_2 63.43(14) . . . . ?
C3_2 C2_2 C1_2 Cr1_2 -66.30(14) . . . . ?
N2_3 C1_3 N1_3 C2_3 0.1(2) . . . . ?
Cr1_1 C1_3 N1_3 C2_3 -177.82(14) . . . . ?
N2_3 C1_3 N1_3 C4_3 -178.07(17) . . . . ?
Cr1_1 C1_3 N1_3 C4_3 4.0(3) . . . . ?
C1_3 N1_3 C2_3 C3_3 -0.1(2) . . . . ?
C4_3 N1_3 C2_3 C3_3 178.09(19) . . . . ?
N1_3 C1_3 N2_3 C3_3 -0.1(2) . . . . ?
Cr1_1 C1_3 N2_3 C3_3 177.85(14) . . . . ?
N1_3 C1_3 N2_3 C13_3 178.85(18) . . . . ?
Cr1_1 C1_3 N2_3 C13_3 -3.2(3) . . . . ?
N1_3 C2_3 C3_3 N2_3 0.0(2) . . . . ?
C1_3 N2_3 C3_3 C2_3 0.1(2) . . . . ?
C13_3 N2_3 C3_3 C2_3 -178.93(18) . . . . ?
C1_3 N1_3 C4_3 C5_3 -93.9(2) . . . . ?
C2_3 N1_3 C4_3 C5_3 88.2(3) . . . . ?
C1_3 N1_3 C4_3 C9_3 87.0(2) . . . . ?
C2_3 N1_3 C4_3 C9_3 -91.0(2) . . . . ?
C9_3 C4_3 C5_3 C6_3 -3.1(3) . . . . ?
N1_3 C4_3 C5_3 C6_3 177.76(18) . . . . ?
C9_3 C4_3 C5_3 C10_3 178.3(2) . . . . ?
N1_3 C4_3 C5_3 C10_3 -0.9(3) . . . . ?
C4_3 C5_3 C6_3 C7_3 0.7(3) . . . . ?
C10_3 C5_3 C6_3 C7_3 179.3(2) . . . . ?
C5_3 C6_3 C7_3 C8_3 1.5(3) . . . . ?
C5_3 C6_3 C7_3 C11_3 -178.4(2) . . . . ?
C6_3 C7_3 C8_3 C9_3 -1.4(3) . . . . ?
C11_3 C7_3 C8_3 C9_3 178.5(2) . . . . ?
C7_3 C8_3 C9_3 C4_3 -0.9(3) . . . . ?
C7_3 C8_3 C9_3 C12_3 178.6(2) . . . . ?
C5_3 C4_3 C9_3 C8_3 3.2(3) . . . . ?
N1_3 C4_3 C9_3 C8_3 -177.64(19) . . . . ?
C5_3 C4_3 C9_3 C12_3 -176.3(2) . . . . ?
N1_3 C4_3 C9_3 C12_3 2.9(3) . . . . ?
C1_3 N2_3 C13_3 C18_3 90.8(2) . . . . ?
C3_3 N2_3 C13_3 C18_3 -90.3(2) . . . . ?
C1_3 N2_3 C13_3 C14_3 -91.1(2) . . . . ?
C3_3 N2_3 C13_3 C14_3 87.7(2) . . . . ?
C18_3 C13_3 C14_3 C15_3 1.9(3) . . . . ?
N2_3 C13_3 C14_3 C15_3 -175.99(18) . . . . ?
C18_3 C13_3 C14_3 C19_3 -177.0(2) . . . . ?
N2_3 C13_3 C14_3 C19_3 5.1(3) . . . . ?
C13_3 C14_3 C15_3 C16_3 -1.9(3) . . . . ?
C19_3 C14_3 C15_3 C16_3 177.0(2) . . . . ?
C14_3 C15_3 C16_3 C17_3 0.9(3) . . . . ?
C14_3 C15_3 C16_3 C20_3 -178.4(2) . . . . ?
C15_3 C16_3 C17_3 C18_3 0.3(4) . . . . ?
C20_3 C16_3 C17_3 C18_3 179.5(2) . . . . ?
C16_3 C17_3 C18_3 C13_3 -0.3(3) . . . . ?
C16_3 C17_3 C18_3 C21_3 179.4(2) . . . . ?
C14_3 C13_3 C18_3 C17_3 -0.8(3) . . . . ?
N2_3 C13_3 C18_3 C17_3 177.08(19) . . . . ?
C14_3 C13_3 C18_3 C21_3 179.4(2) . . . . ?
N2_3 C13_3 C18_3 C21_3 -2.6(3) . . . . ?
N2_4 C1_4 N1_4 C2_4 -0.3(2) . . . . ?
Cr1_2 C1_4 N1_4 C2_4 -178.40(15) . . . . ?
N2_4 C1_4 N1_4 C4_4 -173.66(17) . . . . ?
Cr1_2 C1_4 N1_4 C4_4 8.3(3) . . . . ?
C1_4 N1_4 C2_4 C3_4 0.4(3) . . . . ?
C4_4 N1_4 C2_4 C3_4 173.6(2) . . . . ?
N1_4 C1_4 N2_4 C3_4 0.2(2) . . . . ?
Cr1_2 C1_4 N2_4 C3_4 178.25(15) . . . . ?
N1_4 C1_4 N2_4 C13_4 174.72(18) . . . . ?
Cr1_2 C1_4 N2_4 C13_4 -7.2(3) . . . . ?
N1_4 C2_4 C3_4 N2_4 -0.2(3) . . . . ?
C1_4 N2_4 C3_4 C2_4 0.0(3) . . . . ?
C13_4 N2_4 C3_4 C2_4 -174.6(2) . . . . ?
C1_4 N1_4 C4_4 C9_4 86.2(2) . . . . ?
C2_4 N1_4 C4_4 C9_4 -86.3(2) . . . . ?
C1_4 N1_4 C4_4 C5_4 -94.5(2) . . . . ?
C2_4 N1_4 C4_4 C5_4 93.0(3) . . . . ?
C9_4 C4_4 C5_4 C6_4 -2.8(3) . . . . ?
N1_4 C4_4 C5_4 C6_4 177.87(18) . . . . ?
C9_4 C4_4 C5_4 C10_4 176.5(2) . . . . ?
N1_4 C4_4 C5_4 C10_4 -2.8(3) . . . . ?
C4_4 C5_4 C6_4 C7_4 0.0(3) . . . . ?
C10_4 C5_4 C6_4 C7_4 -179.3(2) . . . . ?
C5_4 C6_4 C7_4 C8_4 2.2(3) . . . . ?
C5_4 C6_4 C7_4 C11_4 -177.1(2) . . . . ?
C6_4 C7_4 C8_4 C9_4 -1.7(3) . . . . ?
C11_4 C7_4 C8_4 C9_4 177.6(2) . . . . ?
C5_4 C4_4 C9_4 C8_4 3.3(3) . . . . ?
N1_4 C4_4 C9_4 C8_4 -177.40(18) . . . . ?
C5_4 C4_4 C9_4 C12_4 -175.86(19) . . . . ?
N1_4 C4_4 C9_4 C12_4 3.4(3) . . . . ?
C7_4 C8_4 C9_4 C4_4 -0.9(3) . . . . ?
C7_4 C8_4 C9_4 C12_4 178.21(19) . . . . ?
C1_4 N2_4 C13_4 C18_4 89.9(2) . . . . ?
C3_4 N2_4 C13_4 C18_4 -96.2(2) . . . . ?
C1_4 N2_4 C13_4 C14_4 -92.5(2) . . . . ?
C3_4 N2_4 C13_4 C14_4 81.4(3) . . . . ?
C18_4 C13_4 C14_4 C15_4 -0.5(3) . . . . ?
N2_4 C13_4 C14_4 C15_4 -177.93(18) . . . . ?
C18_4 C13_4 C14_4 C19_4 179.3(2) . . . . ?
N2_4 C13_4 C14_4 C19_4 1.8(3) . . . . ?
C13_4 C14_4 C15_4 C16_4 -0.5(3) . . . . ?
C19_4 C14_4 C15_4 C16_4 179.7(2) . . . . ?
C14_4 C15_4 C16_4 C17_4 0.9(3) . . . . ?
C14_4 C15_4 C16_4 C20_4 -179.5(2) . . . . ?
C15_4 C16_4 C17_4 C18_4 -0.3(3) . . . . ?
C20_4 C16_4 C17_4 C18_4 -179.9(2) . . . . ?
C14_4 C13_4 C18_4 C17_4 1.0(3) . . . . ?
N2_4 C13_4 C18_4 C17_4 178.43(18) . . . . ?
C14_4 C13_4 C18_4 C21_4 179.52(19) . . . . ?
N2_4 C13_4 C18_4 C21_4 -3.0(3) . . . . ?
C16_4 C17_4 C18_4 C13_4 -0.6(3) . . . . ?
C16_4 C17_4 C18_4 C21_4 -179.1(2) . . . . ?

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.054

