# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_stt
_database_code_depnum_ccdc_archive 'CCDC 1864417'
_audit_update_record             
;
2018-08-29 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H25 Cl2 Cr N'
_chemical_formula_weight         390.30

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   25.969(2)
_cell_length_b                   9.2271(8)
_cell_length_c                   16.7645(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.1890(10)
_cell_angle_gamma                90.00
_cell_volume                     3770.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    2367
_cell_measurement_theta_min      2.5485
_cell_measurement_theta_max      24,8645

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10485
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         26.39
_reflns_number_total             3838
_reflns_number_gt                2929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0578P)²+1.5937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3838
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.338587(18) 0.83058(5) 0.22470(3) 0.02068(15) Uani 1 1 d . . .
Cl2 Cl 0.25528(3) 0.81914(8) 0.11673(5) 0.0314(2) Uani 1 1 d . . .
Cl1 Cl 0.32370(3) 1.03401(8) 0.29261(5) 0.0305(2) Uani 1 1 d . . .
N1 N 0.30892(10) 0.6711(2) 0.29073(15) 0.0236(5) Uani 1 1 d . . .
C13 C 0.45231(15) 0.3317(3) 0.4080(2) 0.0402(8) Uani 1 1 d . . .
H13 H 0.4610 0.2515 0.4438 0.048 Uiso 1 1 calc R . .
C17 C 0.31237(13) 0.6781(3) 0.38281(19) 0.0281(7) Uani 1 1 d . . .
H17 H 0.3071 0.5796 0.4006 0.034 Uiso 1 1 calc R . .
C3 C 0.41029(12) 0.9385(3) 0.20035(19) 0.0251(6) Uani 1 1 d . . .
C2 C 0.43036(11) 0.8462(3) 0.27325(19) 0.0241(6) Uani 1 1 d . . .
C1 C 0.41424(11) 0.7018(3) 0.24527(18) 0.0226(6) Uani 1 1 d . . .
C11 C 0.48048(13) 0.5325(3) 0.34357(19) 0.0324(7) Uani 1 1 d . . .
H11 H 0.5085 0.5879 0.3364 0.039 Uiso 1 1 calc R . .
C14 C 0.39815(14) 0.3678(3) 0.3662(2) 0.0318(7) Uani 1 1 d . . .
H14 H 0.3706 0.3121 0.3745 0.038 Uiso 1 1 calc R . .
C15 C 0.38417(12) 0.4864(3) 0.31181(18) 0.0249(6) Uani 1 1 d . . .
C16 C 0.32433(12) 0.5241(3) 0.26879(19) 0.0260(6) Uani 1 1 d . . .
H16A H 0.3155 0.5186 0.2077 0.031 Uiso 1 1 calc R . .
H16B H 0.3022 0.4522 0.2844 0.031 Uiso 1 1 calc R . .
C12 C 0.49354(14) 0.4139(4) 0.3968(2) 0.0383(8) Uani 1 1 d . . .
H12 H 0.5301 0.3896 0.4251 0.046 Uiso 1 1 calc R . .
C10 C 0.42612(12) 0.5708(3) 0.30036(18) 0.0241(6) Uani 1 1 d . . .
C8 C 0.41820(14) 1.0994(3) 0.1994(2) 0.0360(8) Uani 1 1 d . . .
H8A H 0.4481 1.1204 0.1801 0.054 Uiso 1 1 calc R . .
H8B H 0.4262 1.1371 0.2558 0.054 Uiso 1 1 calc R . .
H8C H 0.3853 1.1436 0.1619 0.054 Uiso 1 1 calc R . .
C18 C 0.36790(13) 0.7312(3) 0.44129(19) 0.0333(7) Uani 1 1 d . . .
H18A H 0.3961 0.6674 0.4371 0.050 Uiso 1 1 calc R . .
H18B H 0.3684 0.7324 0.4988 0.050 Uiso 1 1 calc R . .
H18C H 0.3743 0.8273 0.4249 0.050 Uiso 1 1 calc R . .
C4 C 0.38224(12) 0.8523(3) 0.12892(19) 0.0258(7) Uani 1 1 d . . .
C5 C 0.38440(11) 0.7049(3) 0.15604(18) 0.0236(6) Uani 1 1 d . . .
C7 C 0.35668(13) 0.9034(4) 0.0392(2) 0.0343(7) Uani 1 1 d . . .
H7A H 0.3428 0.9999 0.0389 0.052 Uiso 1 1 calc R . .
H7B H 0.3271 0.8398 0.0091 0.052 Uiso 1 1 calc R . .
H7C H 0.3837 0.9032 0.0120 0.052 Uiso 1 1 calc R . .
C19 C 0.26650(14) 0.7707(4) 0.3904(2) 0.0397(8) Uani 1 1 d . . .
H19A H 0.2705 0.8679 0.3729 0.060 Uiso 1 1 calc R . .
H19B H 0.2679 0.7713 0.4484 0.060 Uiso 1 1 calc R . .
H19C H 0.2319 0.7320 0.3548 0.060 Uiso 1 1 calc R . .
C9 C 0.46444(13) 0.8940(3) 0.3605(2) 0.0327(7) Uani 1 1 d . . .
H9A H 0.4640 0.8204 0.4008 0.049 Uiso 1 1 calc R . .
H9B H 0.4498 0.9824 0.3740 0.049 Uiso 1 1 calc R . .
H9C H 0.5015 0.9100 0.3629 0.049 Uiso 1 1 calc R . .
C6 C 0.36311(13) 0.5788(3) 0.09735(19) 0.0323(7) Uani 1 1 d . . .
H6A H 0.3242 0.5885 0.0695 0.048 Uiso 1 1 calc R . .
H6B H 0.3708 0.4903 0.1295 0.048 Uiso 1 1 calc R . .
H6C H 0.3807 0.5768 0.0555 0.048 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 2.139(2) . ?
Cr1 C1 2.219(3) . ?
Cr1 C2 2.241(3) . ?
Cr1 C5 2.243(3) . ?
Cr1 C3 2.270(3) . ?
Cr1 C4 2.271(3) . ?
Cr1 Cl2 2.2946(8) . ?
Cr1 Cl1 2.2963(8) . ?
N1 C16 1.496(3) . ?
N1 C17 1.517(4) . ?
C13 C12 1.377(5) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C17 C19 1.507(4) . ?
C17 C18 1.518(4) . ?
C17 H17 0.9800 . ?
C3 C4 1.413(4) . ?
C3 C2 1.432(4) . ?
C3 C8 1.499(4) . ?
C2 C1 1.427(4) . ?
C2 C9 1.492(4) . ?
C1 C5 1.428(4) . ?
C1 C10 1.487(4) . ?
C11 C12 1.379(4) . ?
C11 C10 1.391(4) . ?
C11 H11 0.9300 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9300 . ?
C15 C10 1.405(4) . ?
C15 C16 1.511(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C12 H12 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C4 C5 1.429(4) . ?
C4 C7 1.495(4) . ?
C5 C6 1.501(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 C1 90.50(10) . . ?
N1 Cr1 C2 112.58(10) . . ?
C1 Cr1 C2 37.31(10) . . ?
N1 Cr1 C5 105.04(10) . . ?
C1 Cr1 C5 37.33(10) . . ?
C2 Cr1 C5 62.21(10) . . ?
N1 Cr1 C3 149.28(10) . . ?
C1 Cr1 C3 61.68(10) . . ?
C2 Cr1 C3 37.02(10) . . ?
C5 Cr1 C3 61.39(10) . . ?
N1 Cr1 C4 141.57(10) . . ?
C1 Cr1 C4 61.70(10) . . ?
C2 Cr1 C4 61.55(11) . . ?
C5 Cr1 C4 36.89(10) . . ?
C3 Cr1 C4 36.25(10) . . ?
N1 Cr1 Cl2 88.09(7) . . ?
C1 Cr1 Cl2 129.88(8) . . ?
C2 Cr1 Cl2 152.16(8) . . ?
C5 Cr1 Cl2 95.40(8) . . ?
C3 Cr1 Cl2 119.14(8) . . ?
C4 Cr1 Cl2 90.63(8) . . ?
N1 Cr1 Cl1 98.83(7) . . ?
C1 Cr1 Cl1 130.72(8) . . ?
C2 Cr1 Cl1 96.16(8) . . ?
C5 Cr1 Cl1 152.49(8) . . ?
C3 Cr1 Cl1 91.11(8) . . ?
C4 Cr1 Cl1 119.27(8) . . ?
Cl2 Cr1 Cl1 98.89(3) . . ?
C16 N1 C17 111.2(2) . . ?
C16 N1 Cr1 108.79(16) . . ?
C17 N1 Cr1 126.32(17) . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C19 C17 N1 109.9(2) . . ?
C19 C17 C18 111.4(3) . . ?
N1 C17 C18 112.3(2) . . ?
C19 C17 H17 107.7 . . ?
N1 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
C4 C3 C2 108.5(2) . . ?
C4 C3 C8 125.6(3) . . ?
C2 C3 C8 125.9(3) . . ?
C4 C3 Cr1 71.95(16) . . ?
C2 C3 Cr1 70.42(16) . . ?
C8 C3 Cr1 124.1(2) . . ?
C1 C2 C3 107.2(3) . . ?
C1 C2 C9 127.3(3) . . ?
C3 C2 C9 125.4(3) . . ?
C1 C2 Cr1 70.49(16) . . ?
C3 C2 Cr1 72.56(16) . . ?
C9 C2 Cr1 124.9(2) . . ?
C2 C1 C5 108.5(2) . . ?
C2 C1 C10 125.5(3) . . ?
C5 C1 C10 126.0(3) . . ?
C2 C1 Cr1 72.21(16) . . ?
C5 C1 Cr1 72.25(16) . . ?
C10 C1 Cr1 120.97(19) . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 119.1(3) . . ?
C14 C15 C16 119.1(3) . . ?
C10 C15 C16 121.7(3) . . ?
N1 C16 C15 114.2(2) . . ?
N1 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
N1 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C11 C10 C15 118.9(3) . . ?
C11 C10 C1 119.0(3) . . ?
C15 C10 C1 122.0(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 C7 126.5(3) . . ?
C5 C4 C7 125.1(3) . . ?
C3 C4 Cr1 71.80(16) . . ?
C5 C4 Cr1 70.47(16) . . ?
C7 C4 Cr1 125.6(2) . . ?
C1 C5 C4 107.5(2) . . ?
C1 C5 C6 127.9(3) . . ?
C4 C5 C6 124.4(3) . . ?
C1 C5 Cr1 70.42(16) . . ?
C4 C5 Cr1 72.65(15) . . ?
C6 C5 Cr1 126.6(2) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 Cr1 N1 C16 -37.80(18) . . . . ?
C2 Cr1 N1 C16 -68.7(2) . . . . ?
C5 Cr1 N1 C16 -3.0(2) . . . . ?
C3 Cr1 N1 C16 -61.8(3) . . . . ?
C4 Cr1 N1 C16 3.5(3) . . . . ?
Cl2 Cr1 N1 C16 92.08(17) . . . . ?
Cl1 Cr1 N1 C16 -169.22(16) . . . . ?
C1 Cr1 N1 C17 98.7(2) . . . . ?
C2 Cr1 N1 C17 67.8(2) . . . . ?
C5 Cr1 N1 C17 133.5(2) . . . . ?
C3 Cr1 N1 C17 74.7(3) . . . . ?
C4 Cr1 N1 C17 139.9(2) . . . . ?
Cl2 Cr1 N1 C17 -131.4(2) . . . . ?
Cl1 Cr1 N1 C17 -32.7(2) . . . . ?
C16 N1 C17 C19 -142.8(2) . . . . ?
Cr1 N1 C17 C19 81.5(3) . . . . ?
C16 N1 C17 C18 92.6(3) . . . . ?
Cr1 N1 C17 C18 -43.1(3) . . . . ?
N1 Cr1 C3 C4 107.4(2) . . . . ?
C1 Cr1 C3 C4 79.87(18) . . . . ?
C2 Cr1 C3 C4 118.1(2) . . . . ?
C5 Cr1 C3 C4 37.18(16) . . . . ?
Cl2 Cr1 C3 C4 -42.36(18) . . . . ?
Cl1 Cr1 C3 C4 -143.18(16) . . . . ?
N1 Cr1 C3 C2 -10.7(3) . . . . ?
C1 Cr1 C3 C2 -38.18(16) . . . . ?
C5 Cr1 C3 C2 -80.87(18) . . . . ?
C4 Cr1 C3 C2 -118.1(2) . . . . ?
Cl2 Cr1 C3 C2 -160.41(14) . . . . ?
Cl1 Cr1 C3 C2 98.77(16) . . . . ?
N1 Cr1 C3 C8 -131.4(2) . . . . ?
C1 Cr1 C3 C8 -158.9(3) . . . . ?
C2 Cr1 C3 C8 -120.7(3) . . . . ?
C5 Cr1 C3 C8 158.4(3) . . . . ?
C4 Cr1 C3 C8 121.2(3) . . . . ?
Cl2 Cr1 C3 C8 78.8(3) . . . . ?
Cl1 Cr1 C3 C8 -22.0(3) . . . . ?
C4 C3 C2 C1 0.1(3) . . . . ?
C8 C3 C2 C1 -179.2(3) . . . . ?
Cr1 C3 C2 C1 62.36(18) . . . . ?
C4 C3 C2 C9 177.0(3) . . . . ?
C8 C3 C2 C9 -2.3(5) . . . . ?
Cr1 C3 C2 C9 -120.8(3) . . . . ?
C4 C3 C2 Cr1 -62.2(2) . . . . ?
C8 C3 C2 Cr1 118.5(3) . . . . ?
N1 Cr1 C2 C1 57.97(18) . . . . ?
C5 Cr1 C2 C1 -37.68(16) . . . . ?
C3 Cr1 C2 C1 -116.1(2) . . . . ?
C4 Cr1 C2 C1 -79.72(17) . . . . ?
Cl2 Cr1 C2 C1 -77.3(2) . . . . ?
Cl1 Cr1 C2 C1 160.22(15) . . . . ?
N1 Cr1 C2 C3 174.10(15) . . . . ?
C1 Cr1 C2 C3 116.1(2) . . . . ?
C5 Cr1 C2 C3 78.45(18) . . . . ?
C4 Cr1 C2 C3 36.41(16) . . . . ?
Cl2 Cr1 C2 C3 38.8(3) . . . . ?
Cl1 Cr1 C2 C3 -83.65(16) . . . . ?
N1 Cr1 C2 C9 -64.5(3) . . . . ?
C1 Cr1 C2 C9 -122.5(3) . . . . ?
C5 Cr1 C2 C9 -160.2(3) . . . . ?
C3 Cr1 C2 C9 121.4(3) . . . . ?
C4 Cr1 C2 C9 157.8(3) . . . . ?
Cl2 Cr1 C2 C9 160.22(18) . . . . ?
Cl1 Cr1 C2 C9 37.7(2) . . . . ?
C3 C2 C1 C5 -0.1(3) . . . . ?
C9 C2 C1 C5 -176.9(3) . . . . ?
Cr1 C2 C1 C5 63.58(19) . . . . ?
C3 C2 C1 C10 -179.5(3) . . . . ?
C9 C2 C1 C10 3.7(5) . . . . ?
Cr1 C2 C1 C10 -115.8(3) . . . . ?
C3 C2 C1 Cr1 -63.72(19) . . . . ?
C9 C2 C1 Cr1 119.5(3) . . . . ?
N1 Cr1 C1 C2 -128.48(16) . . . . ?
C5 Cr1 C1 C2 116.9(2) . . . . ?
C3 Cr1 C1 C2 37.88(16) . . . . ?
C4 Cr1 C1 C2 79.27(17) . . . . ?
Cl2 Cr1 C1 C2 143.59(14) . . . . ?
Cl1 Cr1 C1 C2 -26.35(19) . . . . ?
N1 Cr1 C1 C5 114.62(16) . . . . ?
C2 Cr1 C1 C5 -116.9(2) . . . . ?
C3 Cr1 C1 C5 -79.01(17) . . . . ?
C4 Cr1 C1 C5 -37.63(16) . . . . ?
Cl2 Cr1 C1 C5 26.69(19) . . . . ?
Cl1 Cr1 C1 C5 -143.25(14) . . . . ?
N1 Cr1 C1 C10 -7.3(2) . . . . ?
C2 Cr1 C1 C10 121.2(3) . . . . ?
C5 Cr1 C1 C10 -121.9(3) . . . . ?
C3 Cr1 C1 C10 159.1(3) . . . . ?
C4 Cr1 C1 C10 -159.5(3) . . . . ?
Cl2 Cr1 C1 C10 -95.2(2) . . . . ?
Cl1 Cr1 C1 C10 94.9(2) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 C10 -0.6(4) . . . . ?
C13 C14 C15 C16 -178.7(3) . . . . ?
C17 N1 C16 C15 -68.3(3) . . . . ?
Cr1 N1 C16 C15 75.1(3) . . . . ?
C14 C15 C16 N1 118.9(3) . . . . ?
C10 C15 C16 N1 -59.1(4) . . . . ?
C14 C13 C12 C11 -0.1(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C12 C11 C10 C15 0.1(5) . . . . ?
C12 C11 C10 C1 178.5(3) . . . . ?
C14 C15 C10 C11 0.3(4) . . . . ?
C16 C15 C10 C11 178.3(3) . . . . ?
C14 C15 C10 C1 -178.1(3) . . . . ?
C16 C15 C10 C1 -0.1(4) . . . . ?
C2 C1 C10 C11 -61.0(4) . . . . ?
C5 C1 C10 C11 119.8(3) . . . . ?
Cr1 C1 C10 C11 -150.4(2) . . . . ?
C2 C1 C10 C15 117.4(3) . . . . ?
C5 C1 C10 C15 -61.8(4) . . . . ?
Cr1 C1 C10 C15 28.0(4) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C8 C3 C4 C5 179.2(3) . . . . ?
Cr1 C3 C4 C5 -61.34(19) . . . . ?
C2 C3 C4 C7 -177.5(3) . . . . ?
C8 C3 C4 C7 1.9(5) . . . . ?
Cr1 C3 C4 C7 121.3(3) . . . . ?
C2 C3 C4 Cr1 61.26(19) . . . . ?
C8 C3 C4 Cr1 -119.4(3) . . . . ?
N1 Cr1 C4 C3 -128.32(18) . . . . ?
C1 Cr1 C4 C3 -79.82(18) . . . . ?
C2 Cr1 C4 C3 -37.18(16) . . . . ?
C5 Cr1 C4 C3 -117.9(2) . . . . ?
Cl2 Cr1 C4 C3 143.95(16) . . . . ?
Cl1 Cr1 C4 C3 43.38(18) . . . . ?
N1 Cr1 C4 C5 -10.4(3) . . . . ?
C1 Cr1 C4 C5 38.08(17) . . . . ?
C2 Cr1 C4 C5 80.71(18) . . . . ?
C3 Cr1 C4 C5 117.9(2) . . . . ?
Cl2 Cr1 C4 C5 -98.16(16) . . . . ?
Cl1 Cr1 C4 C5 161.28(14) . . . . ?
N1 Cr1 C4 C7 109.3(3) . . . . ?
C1 Cr1 C4 C7 157.9(3) . . . . ?
C2 Cr1 C4 C7 -159.5(3) . . . . ?
C5 Cr1 C4 C7 119.8(3) . . . . ?
C3 Cr1 C4 C7 -122.3(3) . . . . ?
Cl2 Cr1 C4 C7 21.6(2) . . . . ?
Cl1 Cr1 C4 C7 -78.9(3) . . . . ?
C2 C1 C5 C4 0.1(3) . . . . ?
C10 C1 C5 C4 179.5(3) . . . . ?
Cr1 C1 C5 C4 63.65(19) . . . . ?
C2 C1 C5 C6 174.7(3) . . . . ?
C10 C1 C5 C6 -5.9(5) . . . . ?
Cr1 C1 C5 C6 -121.7(3) . . . . ?
C2 C1 C5 Cr1 -63.56(19) . . . . ?
C10 C1 C5 Cr1 115.8(3) . . . . ?
C3 C4 C5 C1 0.0(3) . . . . ?
C7 C4 C5 C1 177.4(3) . . . . ?
Cr1 C4 C5 C1 -62.20(19) . . . . ?
C3 C4 C5 C6 -174.9(3) . . . . ?
C7 C4 C5 C6 2.5(5) . . . . ?
Cr1 C4 C5 C6 122.9(3) . . . . ?
C3 C4 C5 Cr1 62.2(2) . . . . ?
C7 C4 C5 Cr1 -120.4(3) . . . . ?
N1 Cr1 C5 C1 -70.27(17) . . . . ?
C2 Cr1 C5 C1 37.66(16) . . . . ?
C3 Cr1 C5 C1 79.88(18) . . . . ?
C4 Cr1 C5 C1 116.4(2) . . . . ?
Cl2 Cr1 C5 C1 -159.74(15) . . . . ?
Cl1 Cr1 C5 C1 79.1(2) . . . . ?
N1 Cr1 C5 C4 173.31(16) . . . . ?
C1 Cr1 C5 C4 -116.4(2) . . . . ?
C2 Cr1 C5 C4 -78.76(18) . . . . ?
C3 Cr1 C5 C4 -36.54(17) . . . . ?
Cl2 Cr1 C5 C4 83.84(16) . . . . ?
Cl1 Cr1 C5 C4 -37.3(3) . . . . ?
N1 Cr1 C5 C6 53.0(3) . . . . ?
C1 Cr1 C5 C6 123.3(3) . . . . ?
C2 Cr1 C5 C6 160.9(3) . . . . ?
C3 Cr1 C5 C6 -156.8(3) . . . . ?
C4 Cr1 C5 C6 -120.3(3) . . . . ?
Cl2 Cr1 C5 C6 -36.5(3) . . . . ?
Cl1 Cr1 C5 C6 -157.62(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_dd
_database_code_depnum_ccdc_archive 'CCDC 1864418'
_audit_update_record             
;
2018-08-29 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 Cl2 Cr N'
_chemical_formula_weight         452.37

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.4590(8)
_cell_length_b                   26.893(2)
_cell_length_c                   8.5983(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.7230(10)
_cell_angle_gamma                90.00
_cell_volume                     2214.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    3102
_cell_measurement_theta_min      2.2565
_cell_measurement_theta_max      25.122

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8679
_exptl_absorpt_correction_T_max  0.8936
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12593
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         26.39
_reflns_number_total             4521
_reflns_number_gt                3523
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0517P)²+0.9955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4521
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.47419(4) 0.129583(16) 0.32268(5) 0.02269(13) Uani 1 1 d . . .
Cl1 Cl 0.51754(7) 0.15540(3) 0.09510(9) 0.03525(19) Uani 1 1 d . . .
Cl2 Cl 0.61825(8) 0.06048(3) 0.40185(10) 0.0440(2) Uani 1 1 d . . .
N1 N 0.3072(2) 0.07825(8) 0.1795(3) 0.0252(5) Uani 1 1 d . . .
C17 C 0.2313(3) 0.07206(10) -0.0061(3) 0.0239(6) Uani 1 1 d . . .
C9 C 0.3411(3) 0.24497(10) 0.2554(4) 0.0303(6) Uani 1 1 d . . .
H9A H 0.3596 0.2762 0.3142 0.045 Uiso 1 1 calc R . .
H9B H 0.2421 0.2397 0.2014 0.045 Uiso 1 1 calc R . .
H9C H 0.3794 0.2453 0.1709 0.045 Uiso 1 1 calc R . .
C24 C 0.1366(3) 0.16114(10) -0.0505(3) 0.0304(6) Uani 1 1 d . . .
H24A H 0.1107 0.1839 -0.1443 0.046 Uiso 1 1 calc R . .
H24B H 0.2250 0.1709 0.0357 0.046 Uiso 1 1 calc R . .
H24C H 0.0668 0.1617 -0.0044 0.046 Uiso 1 1 calc R . .
C15 C 0.1283(3) 0.10999(11) 0.2865(3) 0.0270(6) Uani 1 1 d . . .
C2 C 0.4069(3) 0.20401(10) 0.3790(3) 0.0242(6) Uani 1 1 d . . .
C5 C 0.4457(3) 0.13789(10) 0.5646(3) 0.0237(6) Uani 1 1 d . . .
C1 C 0.3393(3) 0.16521(10) 0.4326(3) 0.0217(5) Uani 1 1 d . . .
C6 C 0.4243(3) 0.09693(11) 0.6705(3) 0.0327(7) Uani 1 1 d . . .
H6A H 0.4581 0.0662 0.6447 0.049 Uiso 1 1 calc R . .
H6B H 0.3265 0.0939 0.6457 0.049 Uiso 1 1 calc R . .
H6C H 0.4745 0.1046 0.7887 0.049 Uiso 1 1 calc R . .
C18 C 0.1478(3) 0.10940(10) -0.1108(3) 0.0250(6) Uani 1 1 d . . .
C10 C 0.1872(3) 0.15533(10) 0.3632(3) 0.0249(6) Uani 1 1 d . . .
C16 C 0.2142(3) 0.06683(11) 0.2714(3) 0.0301(6) Uani 1 1 d . . .
H16A H 0.1515 0.0400 0.2122 0.036 Uiso 1 1 calc R . .
H16B H 0.2721 0.0551 0.3846 0.036 Uiso 1 1 calc R . .
C7 C 0.7146(3) 0.14392(13) 0.7255(4) 0.0393(8) Uani 1 1 d . . .
H7A H 0.7886 0.1600 0.7055 0.059 Uiso 1 1 calc R . .
H7B H 0.7243 0.1085 0.7211 0.059 Uiso 1 1 calc R . .
H7C H 0.7194 0.1532 0.8355 0.059 Uiso 1 1 calc R . .
C11 C 0.0995(3) 0.19336(12) 0.3705(3) 0.0320(7) Uani 1 1 d . . .
H11 H 0.1378 0.2237 0.4192 0.038 Uiso 1 1 calc R . .
C4 C 0.5762(3) 0.15965(11) 0.5916(3) 0.0287(6) Uani 1 1 d . . .
C3 C 0.5535(3) 0.19946(10) 0.4756(3) 0.0268(6) Uani 1 1 d . . .
C22 C 0.2454(3) 0.02579(10) -0.0729(3) 0.0269(6) Uani 1 1 d . . .
C20 C 0.0827(3) 0.05270(11) -0.3487(4) 0.0342(7) Uani 1 1 d . . .
H20 H 0.0306 0.0460 -0.4630 0.041 Uiso 1 1 calc R . .
C21 C 0.1703(3) 0.01701(11) -0.2452(4) 0.0316(7) Uani 1 1 d . . .
H21 H 0.1793 -0.0134 -0.2913 0.038 Uiso 1 1 calc R . .
C19 C 0.0724(3) 0.09844(11) -0.2823(3) 0.0301(6) Uani 1 1 d . . .
H19 H 0.0141 0.1225 -0.3533 0.036 Uiso 1 1 calc R . .
C8 C 0.6614(3) 0.23301(12) 0.4589(4) 0.0372(7) Uani 1 1 d . . .
H8A H 0.6649 0.2635 0.5183 0.056 Uiso 1 1 calc R . .
H8B H 0.6376 0.2400 0.3410 0.056 Uiso 1 1 calc R . .
H8C H 0.7510 0.2170 0.5068 0.056 Uiso 1 1 calc R . .
C14 C -0.0160(3) 0.10474(13) 0.2219(4) 0.0384(8) Uani 1 1 d . . .
H14 H -0.0559 0.0749 0.1702 0.046 Uiso 1 1 calc R . .
C23 C 0.3364(3) -0.01485(11) 0.0368(4) 0.0375(7) Uani 1 1 d . . .
H23A H 0.3389 -0.0422 -0.0335 0.056 Uiso 1 1 calc R . .
H23B H 0.2989 -0.0258 0.1162 0.056 Uiso 1 1 calc R . .
H23C H 0.4293 -0.0024 0.0976 0.056 Uiso 1 1 calc R . .
C12 C -0.0436(3) 0.18687(14) 0.3066(4) 0.0434(8) Uani 1 1 d . . .
H12 H -0.1004 0.2125 0.3140 0.052 Uiso 1 1 calc R . .
C13 C -0.1021(3) 0.14240(15) 0.2320(4) 0.0471(9) Uani 1 1 d . . .
H13 H -0.1983 0.1378 0.1890 0.056 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 2.178(2) . ?
Cr1 C1 2.208(2) . ?
Cr1 C5 2.228(3) . ?
Cr1 C2 2.239(3) . ?
Cr1 C3 2.252(3) . ?
Cr1 C4 2.270(3) . ?
Cr1 Cl1 2.2870(8) . ?
Cr1 Cl2 2.3156(8) . ?
N1 C17 1.478(3) . ?
N1 C16 1.511(3) . ?
C17 C18 1.396(4) . ?
C17 C22 1.403(4) . ?
C9 C2 1.493(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C24 C18 1.506(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C15 C14 1.390(4) . ?
C15 C10 1.405(4) . ?
C15 C16 1.506(4) . ?
C2 C3 1.425(4) . ?
C2 C1 1.436(4) . ?
C5 C4 1.416(4) . ?
C5 C1 1.432(4) . ?
C5 C6 1.502(4) . ?
C1 C10 1.481(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C18 C19 1.396(4) . ?
C10 C11 1.392(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C7 C4 1.503(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9300 . ?
C4 C3 1.417(4) . ?
C3 C8 1.496(4) . ?
C22 C21 1.390(4) . ?
C22 C23 1.506(4) . ?
C20 C21 1.377(4) . ?
C20 C19 1.378(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C14 C13 1.381(5) . ?
C14 H14 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 C1 90.69(9) . . ?
N1 Cr1 C5 102.32(9) . . ?
C1 Cr1 C5 37.65(9) . . ?
N1 Cr1 C2 116.03(9) . . ?
C1 Cr1 C2 37.68(9) . . ?
C5 Cr1 C2 62.38(10) . . ?
N1 Cr1 C3 151.94(9) . . ?
C1 Cr1 C3 62.39(10) . . ?
C5 Cr1 C3 61.80(10) . . ?
C2 Cr1 C3 37.01(9) . . ?
N1 Cr1 C4 138.00(10) . . ?
C1 Cr1 C4 61.88(9) . . ?
C5 Cr1 C4 36.68(10) . . ?
C2 Cr1 C4 61.37(10) . . ?
C3 Cr1 C4 36.51(10) . . ?
N1 Cr1 Cl1 95.66(6) . . ?
C1 Cr1 Cl1 127.98(7) . . ?
C5 Cr1 Cl1 156.26(8) . . ?
C2 Cr1 Cl1 95.83(7) . . ?
C3 Cr1 Cl1 95.33(7) . . ?
C4 Cr1 Cl1 126.13(8) . . ?
N1 Cr1 Cl2 86.35(6) . . ?
C1 Cr1 Cl2 132.43(7) . . ?
C5 Cr1 Cl2 96.99(7) . . ?
C2 Cr1 Cl2 151.41(7) . . ?
C3 Cr1 Cl2 117.06(7) . . ?
C4 Cr1 Cl2 90.16(7) . . ?
Cl1 Cr1 Cl2 99.53(3) . . ?
C17 N1 C16 111.3(2) . . ?
C17 N1 Cr1 129.94(17) . . ?
C16 N1 Cr1 111.82(16) . . ?
C18 C17 C22 121.0(2) . . ?
C18 C17 N1 122.7(2) . . ?
C22 C17 N1 116.3(2) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C15 C10 118.5(3) . . ?
C14 C15 C16 118.5(3) . . ?
C10 C15 C16 123.0(2) . . ?
C3 C2 C1 107.7(2) . . ?
C3 C2 C9 123.9(2) . . ?
C1 C2 C9 128.3(2) . . ?
C3 C2 Cr1 71.99(15) . . ?
C1 C2 Cr1 69.99(15) . . ?
C9 C2 Cr1 126.90(18) . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 C6 125.0(2) . . ?
C1 C5 C6 126.8(2) . . ?
C4 C5 Cr1 73.25(15) . . ?
C1 C5 Cr1 70.39(14) . . ?
C6 C5 Cr1 126.92(19) . . ?
C5 C1 C2 107.5(2) . . ?
C5 C1 C10 126.4(2) . . ?
C2 C1 C10 126.0(2) . . ?
C5 C1 Cr1 71.96(14) . . ?
C2 C1 Cr1 72.32(15) . . ?
C10 C1 Cr1 121.15(18) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 C24 118.0(2) . . ?
C17 C18 C24 123.9(2) . . ?
C11 C10 C15 119.0(2) . . ?
C11 C10 C1 118.1(3) . . ?
C15 C10 C1 122.8(2) . . ?
C15 C16 N1 114.9(2) . . ?
C15 C16 H16A 108.5 . . ?
N1 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
N1 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C5 C4 C3 108.6(2) . . ?
C5 C4 C7 125.2(3) . . ?
C3 C4 C7 126.1(3) . . ?
C5 C4 Cr1 70.07(15) . . ?
C3 C4 Cr1 71.04(15) . . ?
C7 C4 Cr1 126.4(2) . . ?
C4 C3 C2 108.1(2) . . ?
C4 C3 C8 127.1(3) . . ?
C2 C3 C8 124.7(3) . . ?
C4 C3 Cr1 72.45(16) . . ?
C2 C3 Cr1 71.00(15) . . ?
C8 C3 Cr1 124.21(19) . . ?
C21 C22 C17 118.7(3) . . ?
C21 C22 C23 119.2(3) . . ?
C17 C22 C23 122.1(2) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?

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
C1 Cr1 N1 C17 116.8(2) . . . . ?
C5 Cr1 N1 C17 152.9(2) . . . . ?
C2 Cr1 N1 C17 87.8(2) . . . . ?
C3 Cr1 N1 C17 101.1(3) . . . . ?
C4 Cr1 N1 C17 163.1(2) . . . . ?
Cl1 Cr1 N1 C17 -11.5(2) . . . . ?
Cl2 Cr1 N1 C17 -110.7(2) . . . . ?
C1 Cr1 N1 C16 -30.86(18) . . . . ?
C5 Cr1 N1 C16 5.25(18) . . . . ?
C2 Cr1 N1 C16 -59.83(19) . . . . ?
C3 Cr1 N1 C16 -46.5(3) . . . . ?
C4 Cr1 N1 C16 15.4(2) . . . . ?
Cl1 Cr1 N1 C16 -159.15(16) . . . . ?
Cl2 Cr1 N1 C16 101.62(16) . . . . ?
C16 N1 C17 C18 84.1(3) . . . . ?
Cr1 N1 C17 C18 -63.7(3) . . . . ?
C16 N1 C17 C22 -94.7(3) . . . . ?
Cr1 N1 C17 C22 117.5(2) . . . . ?
N1 Cr1 C2 C3 169.66(15) . . . . ?
C1 Cr1 C2 C3 117.3(2) . . . . ?
C5 Cr1 C2 C3 78.93(17) . . . . ?
C4 Cr1 C2 C3 37.15(16) . . . . ?
Cl1 Cr1 C2 C3 -91.13(15) . . . . ?
Cl2 Cr1 C2 C3 31.2(2) . . . . ?
N1 Cr1 C2 C1 52.39(16) . . . . ?
C5 Cr1 C2 C1 -38.33(14) . . . . ?
C3 Cr1 C2 C1 -117.3(2) . . . . ?
C4 Cr1 C2 C1 -80.12(16) . . . . ?
Cl1 Cr1 C2 C1 151.61(13) . . . . ?
Cl2 Cr1 C2 C1 -86.0(2) . . . . ?
N1 Cr1 C2 C9 -71.0(2) . . . . ?
C1 Cr1 C2 C9 -123.4(3) . . . . ?
C5 Cr1 C2 C9 -161.8(3) . . . . ?
C3 Cr1 C2 C9 119.3(3) . . . . ?
C4 Cr1 C2 C9 156.4(3) . . . . ?
Cl1 Cr1 C2 C9 28.2(2) . . . . ?
Cl2 Cr1 C2 C9 150.54(17) . . . . ?
N1 Cr1 C5 C4 168.58(16) . . . . ?
C1 Cr1 C5 C4 -116.7(2) . . . . ?
C2 Cr1 C5 C4 -78.30(17) . . . . ?
C3 Cr1 C5 C4 -36.21(16) . . . . ?
Cl1 Cr1 C5 C4 -53.1(3) . . . . ?
Cl2 Cr1 C5 C4 80.81(16) . . . . ?
N1 Cr1 C5 C1 -74.75(16) . . . . ?
C2 Cr1 C5 C1 38.36(15) . . . . ?
C3 Cr1 C5 C1 80.45(16) . . . . ?
C4 Cr1 C5 C1 116.7(2) . . . . ?
Cl1 Cr1 C5 C1 63.6(2) . . . . ?
Cl2 Cr1 C5 C1 -162.53(14) . . . . ?
N1 Cr1 C5 C6 47.1(2) . . . . ?
C1 Cr1 C5 C6 121.8(3) . . . . ?
C2 Cr1 C5 C6 160.2(3) . . . . ?
C3 Cr1 C5 C6 -157.7(3) . . . . ?
C4 Cr1 C5 C6 -121.5(3) . . . . ?
Cl1 Cr1 C5 C6 -174.56(15) . . . . ?
Cl2 Cr1 C5 C6 -40.7(2) . . . . ?
C4 C5 C1 C2 0.1(3) . . . . ?
C6 C5 C1 C2 174.0(3) . . . . ?
Cr1 C5 C1 C2 -64.03(17) . . . . ?
C4 C5 C1 C10 179.9(2) . . . . ?
C6 C5 C1 C10 -6.2(4) . . . . ?
Cr1 C5 C1 C10 115.8(3) . . . . ?
C4 C5 C1 Cr1 64.10(19) . . . . ?
C6 C5 C1 Cr1 -122.0(3) . . . . ?
C3 C2 C1 C5 1.3(3) . . . . ?
C9 C2 C1 C5 -174.4(3) . . . . ?
Cr1 C2 C1 C5 63.79(17) . . . . ?
C3 C2 C1 C10 -178.6(2) . . . . ?
C9 C2 C1 C10 5.7(4) . . . . ?
Cr1 C2 C1 C10 -116.1(3) . . . . ?
C3 C2 C1 Cr1 -62.53(18) . . . . ?
C9 C2 C1 Cr1 121.8(3) . . . . ?
N1 Cr1 C1 C5 109.50(16) . . . . ?
C2 Cr1 C1 C5 -115.9(2) . . . . ?
C3 Cr1 C1 C5 -78.75(16) . . . . ?
C4 Cr1 C1 C5 -37.24(16) . . . . ?
Cl1 Cr1 C1 C5 -152.77(13) . . . . ?
Cl2 Cr1 C1 C5 23.81(19) . . . . ?
N1 Cr1 C1 C2 -134.61(15) . . . . ?
C5 Cr1 C1 C2 115.9(2) . . . . ?
C3 Cr1 C1 C2 37.14(15) . . . . ?
C4 Cr1 C1 C2 78.65(16) . . . . ?
Cl1 Cr1 C1 C2 -36.88(17) . . . . ?
Cl2 Cr1 C1 C2 139.70(13) . . . . ?
N1 Cr1 C1 C10 -12.7(2) . . . . ?
C5 Cr1 C1 C10 -122.2(3) . . . . ?
C2 Cr1 C1 C10 121.9(3) . . . . ?
C3 Cr1 C1 C10 159.1(2) . . . . ?
C4 Cr1 C1 C10 -159.4(2) . . . . ?
Cl1 Cr1 C1 C10 85.1(2) . . . . ?
Cl2 Cr1 C1 C10 -98.4(2) . . . . ?
C22 C17 C18 C19 3.5(4) . . . . ?
N1 C17 C18 C19 -175.3(2) . . . . ?
C22 C17 C18 C24 -175.1(3) . . . . ?
N1 C17 C18 C24 6.1(4) . . . . ?
C14 C15 C10 C11 -0.5(4) . . . . ?
C16 C15 C10 C11 179.5(2) . . . . ?
C14 C15 C10 C1 -178.6(2) . . . . ?
C16 C15 C10 C1 1.5(4) . . . . ?
C5 C1 C10 C11 122.2(3) . . . . ?
C2 C1 C10 C11 -58.0(4) . . . . ?
Cr1 C1 C10 C11 -148.1(2) . . . . ?
C5 C1 C10 C15 -59.7(4) . . . . ?
C2 C1 C10 C15 120.1(3) . . . . ?
Cr1 C1 C10 C15 30.0(3) . . . . ?
C14 C15 C16 N1 123.0(3) . . . . ?
C10 C15 C16 N1 -57.0(3) . . . . ?
C17 N1 C16 C15 -86.5(3) . . . . ?
Cr1 N1 C16 C15 67.4(2) . . . . ?
C15 C10 C11 C12 1.2(4) . . . . ?
C1 C10 C11 C12 179.4(3) . . . . ?
C1 C5 C4 C3 -1.4(3) . . . . ?
C6 C5 C4 C3 -175.4(3) . . . . ?
Cr1 C5 C4 C3 60.85(19) . . . . ?
C1 C5 C4 C7 176.7(3) . . . . ?
C6 C5 C4 C7 2.6(4) . . . . ?
Cr1 C5 C4 C7 -121.1(3) . . . . ?
C1 C5 C4 Cr1 -62.24(18) . . . . ?
C6 C5 C4 Cr1 123.7(3) . . . . ?
N1 Cr1 C4 C5 -16.8(2) . . . . ?
C1 Cr1 C4 C5 38.24(15) . . . . ?
C2 Cr1 C4 C5 81.30(17) . . . . ?
C3 Cr1 C4 C5 119.0(2) . . . . ?
Cl1 Cr1 C4 C5 156.52(13) . . . . ?
Cl2 Cr1 C4 C5 -101.53(15) . . . . ?
N1 Cr1 C4 C3 -135.75(16) . . . . ?
C1 Cr1 C4 C3 -80.72(17) . . . . ?
C5 Cr1 C4 C3 -119.0(2) . . . . ?
C2 Cr1 C4 C3 -37.66(15) . . . . ?
Cl1 Cr1 C4 C3 37.57(18) . . . . ?
Cl2 Cr1 C4 C3 139.52(15) . . . . ?
N1 Cr1 C4 C7 102.9(3) . . . . ?
C1 Cr1 C4 C7 157.9(3) . . . . ?
C5 Cr1 C4 C7 119.7(3) . . . . ?
C2 Cr1 C4 C7 -159.0(3) . . . . ?
C3 Cr1 C4 C7 -121.4(3) . . . . ?
Cl1 Cr1 C4 C7 -83.8(3) . . . . ?
Cl2 Cr1 C4 C7 18.2(3) . . . . ?
C5 C4 C3 C2 2.2(3) . . . . ?
C7 C4 C3 C2 -175.8(3) . . . . ?
Cr1 C4 C3 C2 62.42(18) . . . . ?
C5 C4 C3 C8 179.7(3) . . . . ?
C7 C4 C3 C8 1.7(5) . . . . ?
Cr1 C4 C3 C8 -120.0(3) . . . . ?
C5 C4 C3 Cr1 -60.24(19) . . . . ?
C7 C4 C3 Cr1 121.7(3) . . . . ?
C1 C2 C3 C4 -2.1(3) . . . . ?
C9 C2 C3 C4 173.8(2) . . . . ?
Cr1 C2 C3 C4 -63.35(19) . . . . ?
C1 C2 C3 C8 -179.8(3) . . . . ?
C9 C2 C3 C8 -3.8(4) . . . . ?
Cr1 C2 C3 C8 119.0(3) . . . . ?
C1 C2 C3 Cr1 61.24(18) . . . . ?
C9 C2 C3 Cr1 -122.8(3) . . . . ?
N1 Cr1 C3 C4 97.0(2) . . . . ?
C1 Cr1 C3 C4 79.20(17) . . . . ?
C5 Cr1 C3 C4 36.37(15) . . . . ?
C2 Cr1 C3 C4 117.0(2) . . . . ?
Cl1 Cr1 C3 C4 -150.36(15) . . . . ?
Cl2 Cr1 C3 C4 -46.80(17) . . . . ?
N1 Cr1 C3 C2 -20.1(3) . . . . ?
C1 Cr1 C3 C2 -37.82(15) . . . . ?
C5 Cr1 C3 C2 -80.65(16) . . . . ?
C4 Cr1 C3 C2 -117.0(2) . . . . ?
Cl1 Cr1 C3 C2 92.62(15) . . . . ?
Cl2 Cr1 C3 C2 -163.82(13) . . . . ?
N1 Cr1 C3 C8 -139.6(2) . . . . ?
C1 Cr1 C3 C8 -157.4(3) . . . . ?
C5 Cr1 C3 C8 159.8(3) . . . . ?
C2 Cr1 C3 C8 -119.6(3) . . . . ?
C4 Cr1 C3 C8 123.4(3) . . . . ?
Cl1 Cr1 C3 C8 -26.9(2) . . . . ?
Cl2 Cr1 C3 C8 76.6(2) . . . . ?
C18 C17 C22 C21 -2.3(4) . . . . ?
N1 C17 C22 C21 176.6(2) . . . . ?
C18 C17 C22 C23 179.2(3) . . . . ?
N1 C17 C22 C23 -2.0(4) . . . . ?
C19 C20 C21 C22 2.1(4) . . . . ?
C17 C22 C21 C20 -0.6(4) . . . . ?
C23 C22 C21 C20 178.0(3) . . . . ?
C21 C20 C19 C18 -0.9(4) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C24 C18 C19 C20 176.8(3) . . . . ?
C10 C15 C14 C13 -0.5(4) . . . . ?
C16 C15 C14 C13 179.5(3) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C15 C14 C13 C12 0.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_stt_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1864419'
loop_
_audit_author_name
_audit_author_address
'Tingting Song'
;Jilin University
China
;
_audit_update_record             
;
2018-09-21 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H31 Cl2 Cr N'
_chemical_formula_weight         480.42

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   15.3969(7)
_cell_length_b                   18.3161(9)
_cell_length_c                   8.5618(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2414.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    4634
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12947
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         26.39
_reflns_number_total             4864
_reflns_number_gt                4377
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0675P)²+1.5163P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.96(3)
_refine_ls_number_reflns         4864
_refine_ls_number_parameters     278
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.21223(3) 0.51090(3) 0.26402(7) 0.02253(14) Uani 1 1 d . . .
Cl1 Cl 0.33067(5) 0.43333(5) 0.28354(11) 0.0315(2) Uani 1 1 d . . .
Cl2 Cl 0.16744(6) 0.48344(5) 0.01635(10) 0.0352(2) Uani 1 1 d . . .
C6 C 0.0166(2) 0.5910(2) 0.2607(5) 0.0359(8) Uani 1 1 d . . .
H6A H 0.0312 0.6418 0.2521 0.054 Uiso 1 1 calc R . .
H6B H -0.0385 0.5861 0.3123 0.054 Uiso 1 1 calc R . .
H6C H 0.0131 0.5699 0.1583 0.054 Uiso 1 1 calc R . .
C8 C 0.1796(3) 0.3860(2) 0.5479(5) 0.0402(9) Uani 1 1 d . . .
H8A H 0.1592 0.3825 0.6536 0.060 Uiso 1 1 calc R . .
H8B H 0.2415 0.3805 0.5460 0.060 Uiso 1 1 calc R . .
H8C H 0.1533 0.3482 0.4862 0.060 Uiso 1 1 calc R . .
C2 C 0.1980(2) 0.52580(19) 0.5213(4) 0.0271(7) Uani 1 1 d . . .
C5 C 0.0856(2) 0.55213(19) 0.3544(4) 0.0265(7) Uani 1 1 d . . .
N1 N 0.30666(19) 0.59486(17) 0.1997(4) 0.0282(6) Uani 1 1 d . . .
C4 C 0.0871(2) 0.4751(2) 0.3770(4) 0.0287(8) Uani 1 1 d . . .
C7 C 0.0249(3) 0.4224(2) 0.3049(5) 0.0434(10) Uani 1 1 d . . .
H7A H 0.0464 0.3735 0.3179 0.065 Uiso 1 1 calc R . .
H7B H 0.0190 0.4329 0.1956 0.065 Uiso 1 1 calc R . .
H7C H -0.0307 0.4267 0.3549 0.065 Uiso 1 1 calc R . .
C22 C 0.4074(2) 0.6261(2) -0.0129(4) 0.0341(8) Uani 1 1 d . . .
C3 C 0.1554(2) 0.4593(2) 0.4819(4) 0.0302(8) Uani 1 1 d . . .
C18 C 0.2608(3) 0.6777(2) -0.0202(4) 0.0324(8) Uani 1 1 d . . .
C1 C 0.1546(2) 0.58342(19) 0.4416(4) 0.0258(7) Uani 1 1 d . . .
C17 C 0.3232(2) 0.6338(2) 0.0512(4) 0.0288(8) Uani 1 1 d . . .
C9 C 0.2698(3) 0.5323(2) 0.6398(4) 0.0353(9) Uani 1 1 d . . .
H9A H 0.2523 0.5089 0.7352 0.053 Uiso 1 1 calc R . .
H9B H 0.2816 0.5829 0.6594 0.053 Uiso 1 1 calc R . .
H9C H 0.3212 0.5091 0.6003 0.053 Uiso 1 1 calc R . .
C10 C 0.1757(3) 0.6624(2) 0.4487(4) 0.0301(8) Uani 1 1 d . . .
C20 C 0.3671(3) 0.7097(2) -0.2180(5) 0.0477(10) Uani 1 1 d . . .
H20 H 0.3818 0.7361 -0.3070 0.057 Uiso 1 1 calc R . .
C15 C 0.2564(3) 0.6902(2) 0.3986(4) 0.0312(8) Uani 1 1 d . . .
C16 C 0.3280(2) 0.6421(2) 0.3392(4) 0.0335(9) Uani 1 1 d . . .
H16A H 0.3463 0.6105 0.4239 0.040 Uiso 1 1 calc R . .
H16B H 0.3770 0.6728 0.3122 0.040 Uiso 1 1 calc R . .
C19 C 0.2842(3) 0.7151(2) -0.1553(5) 0.0429(10) Uani 1 1 d . . .
H19 H 0.2433 0.7444 -0.2048 0.051 Uiso 1 1 calc R . .
C11 C 0.1130(3) 0.7100(2) 0.5025(5) 0.0397(9) Uani 1 1 d . . .
H11 H 0.0594 0.6919 0.5339 0.048 Uiso 1 1 calc R . .
C14 C 0.2701(3) 0.7657(2) 0.4070(5) 0.0441(11) Uani 1 1 d . . .
H14 H 0.3229 0.7849 0.3742 0.053 Uiso 1 1 calc R . .
C23 C 0.4752(2) 0.5763(3) 0.0524(6) 0.0474(11) Uani 1 1 d . . .
H23A H 0.4681 0.5726 0.1647 0.057 Uiso 1 1 calc R . .
H23B H 0.5324 0.5963 0.0316 0.057 Uiso 1 1 calc R . .
C12 C 0.1287(3) 0.7848(2) 0.5105(6) 0.0473(10) Uani 1 1 d . . .
H12 H 0.0860 0.8161 0.5482 0.057 Uiso 1 1 calc R . .
C13 C 0.2068(3) 0.8121(2) 0.4628(6) 0.0529(13) Uani 1 1 d . . .
H13 H 0.2173 0.8621 0.4680 0.063 Uiso 1 1 calc R . .
C21 C 0.4270(3) 0.6654(3) -0.1477(5) 0.0447(10) Uani 1 1 d . . .
H21 H 0.4821 0.6613 -0.1910 0.054 Uiso 1 1 calc R . .
C24 C 0.4680(4) 0.4997(3) -0.0211(7) 0.0675(16) Uani 1 1 d . . .
H24A H 0.4131 0.4785 0.0060 0.101 Uiso 1 1 calc R . .
H24B H 0.5141 0.4694 0.0175 0.101 Uiso 1 1 calc R . .
H24C H 0.4725 0.5036 -0.1327 0.101 Uiso 1 1 calc R . .
C25 C 0.1682(3) 0.6818(3) 0.0392(6) 0.0461(11) Uani 1 1 d . . .
H25A H 0.1378 0.6390 0.0010 0.055 Uiso 1 1 calc R . .
H25B H 0.1702 0.6779 0.1522 0.055 Uiso 1 1 calc R . .
C26 C 0.1179(4) 0.7423(4) 0.0029(15) 0.155(5) Uani 1 1 d . . .
H26A H 0.1440 0.7852 0.0467 0.233 Uiso 1 1 calc R . .
H26B H 0.0607 0.7361 0.0454 0.233 Uiso 1 1 calc R . .
H26C H 0.1142 0.7473 -0.1085 0.233 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 2.187(3) . ?
Cr1 C1 2.205(3) . ?
Cr1 C2 2.230(4) . ?
Cr1 C5 2.230(3) . ?
Cr1 C4 2.254(3) . ?
Cr1 C3 2.267(4) . ?
Cr1 Cl2 2.2858(11) . ?
Cr1 Cl1 2.3178(9) . ?
C6 C5 1.510(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 C3 1.502(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C2 C3 1.423(5) . ?
C2 C1 1.423(5) . ?
C2 C9 1.505(5) . ?
C5 C1 1.420(5) . ?
C5 C4 1.424(5) . ?
N1 C17 1.479(4) . ?
N1 C16 1.511(5) . ?
C4 C3 1.414(5) . ?
C4 C7 1.494(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C22 C21 1.392(5) . ?
C22 C17 1.415(5) . ?
C22 C23 1.495(6) . ?
C18 C19 1.391(6) . ?
C18 C17 1.395(5) . ?
C18 C25 1.515(6) . ?
C1 C10 1.483(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.380(5) . ?
C10 C15 1.410(5) . ?
C20 C21 1.368(6) . ?
C20 C19 1.388(6) . ?
C20 H20 0.9300 . ?
C15 C14 1.400(6) . ?
C15 C16 1.500(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C19 H19 0.9300 . ?
C11 C12 1.393(6) . ?
C11 H11 0.9300 . ?
C14 C13 1.379(7) . ?
C14 H14 0.9300 . ?
C23 C24 1.541(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C12 C13 1.365(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C21 H21 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.387(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 C1 90.99(12) . . ?
N1 Cr1 C2 103.19(13) . . ?
C1 Cr1 C2 37.42(13) . . ?
N1 Cr1 C5 115.51(12) . . ?
C1 Cr1 C5 37.35(13) . . ?
C2 Cr1 C5 61.95(13) . . ?
N1 Cr1 C4 151.79(12) . . ?
C1 Cr1 C4 62.33(13) . . ?
C2 Cr1 C4 61.81(13) . . ?
C5 Cr1 C4 37.05(13) . . ?
N1 Cr1 C3 139.20(13) . . ?
C1 Cr1 C3 61.88(13) . . ?
C2 Cr1 C3 36.89(14) . . ?
C5 Cr1 C3 61.20(13) . . ?
C4 Cr1 C3 36.45(13) . . ?
N1 Cr1 Cl2 96.99(9) . . ?
C1 Cr1 Cl2 130.61(10) . . ?
C2 Cr1 Cl2 155.98(10) . . ?
C5 Cr1 Cl2 97.62(9) . . ?
C4 Cr1 Cl2 94.37(10) . . ?
C3 Cr1 Cl2 123.73(10) . . ?
N1 Cr1 Cl1 85.77(8) . . ?
C1 Cr1 Cl1 129.49(10) . . ?
C2 Cr1 Cl1 94.66(10) . . ?
C5 Cr1 Cl1 150.54(9) . . ?
C4 Cr1 Cl1 117.61(10) . . ?
C3 Cr1 Cl1 89.34(10) . . ?
Cl2 Cr1 Cl1 99.75(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 C9 124.4(3) . . ?
C1 C2 C9 127.5(3) . . ?
C3 C2 Cr1 72.9(2) . . ?
C1 C2 Cr1 70.3(2) . . ?
C9 C2 Cr1 127.1(2) . . ?
C1 C5 C4 108.4(3) . . ?
C1 C5 C6 128.0(3) . . ?
C4 C5 C6 123.4(3) . . ?
C1 C5 Cr1 70.38(19) . . ?
C4 C5 Cr1 72.39(19) . . ?
C6 C5 Cr1 126.2(2) . . ?
C17 N1 C16 111.5(3) . . ?
C17 N1 Cr1 132.1(2) . . ?
C16 N1 Cr1 110.3(2) . . ?
C3 C4 C5 107.5(3) . . ?
C3 C4 C7 127.4(4) . . ?
C5 C4 C7 125.0(3) . . ?
C3 C4 Cr1 72.3(2) . . ?
C5 C4 Cr1 70.56(19) . . ?
C7 C4 Cr1 124.0(2) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C21 C22 C17 117.9(4) . . ?
C21 C22 C23 118.3(4) . . ?
C17 C22 C23 123.7(3) . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 C8 127.3(4) . . ?
C2 C3 C8 124.2(4) . . ?
C4 C3 Cr1 71.3(2) . . ?
C2 C3 Cr1 70.2(2) . . ?
C8 C3 Cr1 125.9(3) . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 C25 119.9(4) . . ?
C17 C18 C25 122.0(3) . . ?
C5 C1 C2 107.7(3) . . ?
C5 C1 C10 125.3(3) . . ?
C2 C1 C10 127.0(3) . . ?
C5 C1 Cr1 72.27(19) . . ?
C2 C1 Cr1 72.3(2) . . ?
C10 C1 Cr1 121.9(2) . . ?
C18 C17 C22 121.2(3) . . ?
C18 C17 N1 122.4(3) . . ?
C22 C17 N1 116.3(3) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.3(4) . . ?
C11 C10 C1 118.5(3) . . ?
C15 C10 C1 122.1(3) . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C14 C15 C10 118.3(4) . . ?
C14 C15 C16 119.1(4) . . ?
C10 C15 C16 122.6(3) . . ?
C15 C16 N1 116.4(3) . . ?
C15 C16 H16A 108.2 . . ?
N1 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
N1 C16 H16B 108.2 . . ?
H16A C16 H16B 107.3 . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C14 C15 121.4(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C22 C23 C24 110.6(4) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C20 C21 C22 121.7(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C18 119.3(4) . . ?
C26 C25 H25A 107.5 . . ?
C18 C25 H25A 107.5 . . ?
C26 C25 H25B 107.5 . . ?
C18 C25 H25B 107.5 . . ?
H25A C25 H25B 107.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
N1 Cr1 C2 C3 -169.4(2) . . . . ?
C1 Cr1 C2 C3 116.7(3) . . . . ?
C5 Cr1 C2 C3 78.5(2) . . . . ?
C4 Cr1 C2 C3 36.3(2) . . . . ?
Cl2 Cr1 C2 C3 44.2(4) . . . . ?
Cl1 Cr1 C2 C3 -82.7(2) . . . . ?
N1 Cr1 C2 C1 73.9(2) . . . . ?
C5 Cr1 C2 C1 -38.2(2) . . . . ?
C4 Cr1 C2 C1 -80.4(2) . . . . ?
C3 Cr1 C2 C1 -116.7(3) . . . . ?
Cl2 Cr1 C2 C1 -72.5(3) . . . . ?
Cl1 Cr1 C2 C1 160.65(19) . . . . ?
N1 Cr1 C2 C9 -48.8(3) . . . . ?
C1 Cr1 C2 C9 -122.7(4) . . . . ?
C5 Cr1 C2 C9 -160.9(4) . . . . ?
C4 Cr1 C2 C9 156.9(4) . . . . ?
C3 Cr1 C2 C9 120.6(4) . . . . ?
Cl2 Cr1 C2 C9 164.8(2) . . . . ?
Cl1 Cr1 C2 C9 37.9(3) . . . . ?
N1 Cr1 C5 C1 -53.6(2) . . . . ?
C2 Cr1 C5 C1 38.3(2) . . . . ?
C4 Cr1 C5 C1 117.7(3) . . . . ?
C3 Cr1 C5 C1 80.4(2) . . . . ?
Cl2 Cr1 C5 C1 -155.11(18) . . . . ?
Cl1 Cr1 C5 C1 79.1(3) . . . . ?
N1 Cr1 C5 C4 -171.3(2) . . . . ?
C1 Cr1 C5 C4 -117.7(3) . . . . ?
C2 Cr1 C5 C4 -79.5(2) . . . . ?
C3 Cr1 C5 C4 -37.3(2) . . . . ?
Cl2 Cr1 C5 C4 87.2(2) . . . . ?
Cl1 Cr1 C5 C4 -38.6(3) . . . . ?
N1 Cr1 C5 C6 69.7(3) . . . . ?
C1 Cr1 C5 C6 123.3(4) . . . . ?
C2 Cr1 C5 C6 161.6(3) . . . . ?
C4 Cr1 C5 C6 -119.0(4) . . . . ?
C3 Cr1 C5 C6 -156.3(3) . . . . ?
Cl2 Cr1 C5 C6 -31.8(3) . . . . ?
Cl1 Cr1 C5 C6 -157.6(2) . . . . ?
C1 Cr1 N1 C17 -119.0(3) . . . . ?
C2 Cr1 N1 C17 -154.7(3) . . . . ?
C5 Cr1 N1 C17 -89.7(3) . . . . ?
C4 Cr1 N1 C17 -100.8(4) . . . . ?
C3 Cr1 N1 C17 -164.4(3) . . . . ?
Cl2 Cr1 N1 C17 12.2(3) . . . . ?
Cl1 Cr1 N1 C17 111.5(3) . . . . ?
C1 Cr1 N1 C16 30.4(3) . . . . ?
C2 Cr1 N1 C16 -5.4(3) . . . . ?
C5 Cr1 N1 C16 59.6(3) . . . . ?
C4 Cr1 N1 C16 48.5(4) . . . . ?
C3 Cr1 N1 C16 -15.1(3) . . . . ?
Cl2 Cr1 N1 C16 161.5(2) . . . . ?
Cl1 Cr1 N1 C16 -99.2(2) . . . . ?
C1 C5 C4 C3 1.8(4) . . . . ?
C6 C5 C4 C3 -174.5(3) . . . . ?
Cr1 C5 C4 C3 63.3(2) . . . . ?
C1 C5 C4 C7 -180.0(3) . . . . ?
C6 C5 C4 C7 3.8(5) . . . . ?
Cr1 C5 C4 C7 -118.5(3) . . . . ?
C1 C5 C4 Cr1 -61.5(2) . . . . ?
C6 C5 C4 Cr1 122.2(3) . . . . ?
N1 Cr1 C4 C3 -99.9(3) . . . . ?
C1 Cr1 C4 C3 -79.3(2) . . . . ?
C2 Cr1 C4 C3 -36.7(2) . . . . ?
C5 Cr1 C4 C3 -116.6(3) . . . . ?
Cl2 Cr1 C4 C3 146.5(2) . . . . ?
Cl1 Cr1 C4 C3 43.1(2) . . . . ?
N1 Cr1 C4 C5 16.7(4) . . . . ?
C1 Cr1 C4 C5 37.3(2) . . . . ?
C2 Cr1 C4 C5 79.9(2) . . . . ?
C3 Cr1 C4 C5 116.6(3) . . . . ?
Cl2 Cr1 C4 C5 -96.9(2) . . . . ?
Cl1 Cr1 C4 C5 159.74(17) . . . . ?
N1 Cr1 C4 C7 136.5(3) . . . . ?
C1 Cr1 C4 C7 157.1(4) . . . . ?
C2 Cr1 C4 C7 -160.3(4) . . . . ?
C5 Cr1 C4 C7 119.8(4) . . . . ?
C3 Cr1 C4 C7 -123.6(4) . . . . ?
Cl2 Cr1 C4 C7 22.9(3) . . . . ?
Cl1 Cr1 C4 C7 -80.5(3) . . . . ?
C5 C4 C3 C2 -1.6(4) . . . . ?
C7 C4 C3 C2 -179.8(3) . . . . ?
Cr1 C4 C3 C2 60.6(2) . . . . ?
C5 C4 C3 C8 176.5(3) . . . . ?
C7 C4 C3 C8 -1.7(6) . . . . ?
Cr1 C4 C3 C8 -121.3(4) . . . . ?
C5 C4 C3 Cr1 -62.1(2) . . . . ?
C7 C4 C3 Cr1 119.6(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C9 C2 C3 C4 175.1(3) . . . . ?
Cr1 C2 C3 C4 -61.3(2) . . . . ?
C1 C2 C3 C8 -177.4(3) . . . . ?
C9 C2 C3 C8 -3.1(6) . . . . ?
Cr1 C2 C3 C8 120.6(3) . . . . ?
C1 C2 C3 Cr1 62.1(2) . . . . ?
C9 C2 C3 Cr1 -123.7(3) . . . . ?
N1 Cr1 C3 C4 134.5(2) . . . . ?
C1 Cr1 C3 C4 80.6(2) . . . . ?
C2 Cr1 C3 C4 118.6(3) . . . . ?
C5 Cr1 C3 C4 37.9(2) . . . . ?
Cl2 Cr1 C3 C4 -41.4(2) . . . . ?
Cl1 Cr1 C3 C4 -142.7(2) . . . . ?
N1 Cr1 C3 C2 15.9(3) . . . . ?
C1 Cr1 C3 C2 -38.0(2) . . . . ?
C5 Cr1 C3 C2 -80.7(2) . . . . ?
C4 Cr1 C3 C2 -118.6(3) . . . . ?
Cl2 Cr1 C3 C2 -160.04(17) . . . . ?
Cl1 Cr1 C3 C2 98.7(2) . . . . ?
N1 Cr1 C3 C8 -102.5(4) . . . . ?
C1 Cr1 C3 C8 -156.4(4) . . . . ?
C2 Cr1 C3 C8 -118.4(4) . . . . ?
C5 Cr1 C3 C8 160.9(4) . . . . ?
C4 Cr1 C3 C8 123.0(4) . . . . ?
Cl2 Cr1 C3 C8 81.6(4) . . . . ?
Cl1 Cr1 C3 C8 -19.8(3) . . . . ?
C4 C5 C1 C2 -1.3(4) . . . . ?
C6 C5 C1 C2 174.8(3) . . . . ?
Cr1 C5 C1 C2 -64.1(2) . . . . ?
C4 C5 C1 C10 179.7(3) . . . . ?
C6 C5 C1 C10 -4.2(6) . . . . ?
Cr1 C5 C1 C10 116.9(3) . . . . ?
C4 C5 C1 Cr1 62.8(2) . . . . ?
C6 C5 C1 Cr1 -121.2(4) . . . . ?
C3 C2 C1 C5 0.3(4) . . . . ?
C9 C2 C1 C5 -173.8(3) . . . . ?
Cr1 C2 C1 C5 64.1(2) . . . . ?
C3 C2 C1 C10 179.3(3) . . . . ?
C9 C2 C1 C10 5.2(6) . . . . ?
Cr1 C2 C1 C10 -117.0(3) . . . . ?
C3 C2 C1 Cr1 -63.8(2) . . . . ?
C9 C2 C1 Cr1 122.2(4) . . . . ?
N1 Cr1 C1 C5 133.4(2) . . . . ?
C2 Cr1 C1 C5 -115.9(3) . . . . ?
C4 Cr1 C1 C5 -37.0(2) . . . . ?
C3 Cr1 C1 C5 -78.5(2) . . . . ?
Cl2 Cr1 C1 C5 33.3(2) . . . . ?
Cl1 Cr1 C1 C5 -141.25(17) . . . . ?
N1 Cr1 C1 C2 -110.7(2) . . . . ?
C5 Cr1 C1 C2 115.9(3) . . . . ?
C4 Cr1 C1 C2 78.9(2) . . . . ?
C3 Cr1 C1 C2 37.5(2) . . . . ?
Cl2 Cr1 C1 C2 149.25(17) . . . . ?
Cl1 Cr1 C1 C2 -25.3(2) . . . . ?
N1 Cr1 C1 C10 12.3(3) . . . . ?
C2 Cr1 C1 C10 123.0(4) . . . . ?
C5 Cr1 C1 C10 -121.1(4) . . . . ?
C4 Cr1 C1 C10 -158.1(3) . . . . ?
C3 Cr1 C1 C10 160.4(3) . . . . ?
Cl2 Cr1 C1 C10 -87.8(3) . . . . ?
Cl1 Cr1 C1 C10 97.7(3) . . . . ?
C19 C18 C17 C22 -1.3(5) . . . . ?
C25 C18 C17 C22 174.9(4) . . . . ?
C19 C18 C17 N1 176.7(3) . . . . ?
C25 C18 C17 N1 -7.2(5) . . . . ?
C21 C22 C17 C18 1.8(5) . . . . ?
C23 C22 C17 C18 -176.0(4) . . . . ?
C21 C22 C17 N1 -176.3(3) . . . . ?
C23 C22 C17 N1 5.9(5) . . . . ?
C16 N1 C17 C18 -87.8(4) . . . . ?
Cr1 N1 C17 C18 61.3(5) . . . . ?
C16 N1 C17 C22 90.2(4) . . . . ?
Cr1 N1 C17 C22 -120.7(3) . . . . ?
C5 C1 C10 C11 58.9(5) . . . . ?
C2 C1 C10 C11 -119.9(4) . . . . ?
Cr1 C1 C10 C11 149.0(3) . . . . ?
C5 C1 C10 C15 -119.3(4) . . . . ?
C2 C1 C10 C15 61.9(5) . . . . ?
Cr1 C1 C10 C15 -29.2(5) . . . . ?
C11 C10 C15 C14 0.6(6) . . . . ?
C1 C10 C15 C14 178.9(3) . . . . ?
C11 C10 C15 C16 179.7(4) . . . . ?
C1 C10 C15 C16 -2.0(6) . . . . ?
C14 C15 C16 N1 -122.6(4) . . . . ?
C10 C15 C16 N1 58.3(5) . . . . ?
C17 N1 C16 C15 88.0(4) . . . . ?
Cr1 N1 C16 C15 -67.9(4) . . . . ?
C21 C20 C19 C18 1.5(6) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C25 C18 C19 C20 -176.6(4) . . . . ?
C15 C10 C11 C12 -1.1(6) . . . . ?
C1 C10 C11 C12 -179.4(4) . . . . ?
C10 C15 C14 C13 0.1(6) . . . . ?
C16 C15 C14 C13 -179.0(4) . . . . ?
C21 C22 C23 C24 -88.6(4) . . . . ?
C17 C22 C23 C24 89.1(5) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C15 C14 C13 C12 -0.4(7) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C17 C22 C21 C20 -0.6(6) . . . . ?
C23 C22 C21 C20 177.3(4) . . . . ?
C19 C18 C25 C26 -26.2(9) . . . . ?
C17 C18 C25 C26 157.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.062
