#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:10:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001807.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001807
loop_
_publ_author_name
'Zhang, Min'
'Wang, Kefeng'
'Sun, Wen-Hua'
_publ_section_title
;
 Chromium(III) complexes bearing 2-benzazole-1,10-phenanthrolines:
 synthesis, molecular structures and ethylene oligomerization and
 polymerization
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              6354
_journal_page_last               6363
_journal_paper_doi               10.1039/b902361e
_journal_year                    2009
_chemical_formula_sum            'C31 H27 Cl7 Cr N3 O'
_chemical_formula_weight         757.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.712(2)
_cell_length_b                   18.094(4)
_cell_length_c                   16.980(3)
_cell_measurement_reflns_used    10712
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.05
_cell_volume                     3191.3(12)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10712
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.8754
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0649P)²+16.8524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                4883
_reflns_number_total             5612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902361e.txt
_cod_data_source_block           C8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3191.3(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7001807
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.1013
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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'
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 0.40107(8) 0.15866(5) 0.27652(5) 0.0173(2) Uani 1 1 d . . .
Cl2 Cl 0.59262(14) 0.09154(8) 0.30364(8) 0.0261(3) Uani 1 1 d . . .
Cl3 Cl 0.34718(14) 0.11634(8) 0.14593(8) 0.0249(3) Uani 1 1 d . . .
Cl1 Cl 0.21469(14) 0.22602(8) 0.26254(8) 0.0246(3) Uani 1 1 d . . .
Cl4 Cl 0.6109(4) -0.0690(2) 0.0488(2) 0.1379(18) Uani 1 1 d . . .
Cl5 Cl 0.5698(2) -0.11952(12) 0.20106(12) 0.0568(5) Uani 1 1 d . . .
Cl6 Cl 0.7561(4) 0.1190(3) 0.0498(2) 0.1446(19) Uani 1 1 d . . .
Cl7 Cl 0.8328(5) 0.2069(2) 0.1931(2) 0.1323(17) Uani 1 1 d . . .
O1 O 0.5958(4) 0.3587(2) 0.3020(2) 0.0245(9) Uani 1 1 d . . .
N3 N 0.4906(4) 0.2554(2) 0.2516(3) 0.0202(10) Uani 1 1 d . . .
N1 N 0.4700(4) 0.2056(2) 0.3874(3) 0.0196(10) Uani 1 1 d . . .
N2 N 0.3369(4) 0.0811(2) 0.3583(3) 0.0195(10) Uani 1 1 d . . .
C40 C 0.7281(10) 0.1435(8) 0.1411(6) 0.089(4) Uani 1 1 d . . .
H1A H 0.6397 0.1636 0.1316 0.106 Uiso 1 1 calc R . .
H1B H 0.7324 0.0986 0.1750 0.106 Uiso 1 1 calc R . .
C6 C 0.4227(6) 0.0878(3) 0.5854(3) 0.0263(13) Uani 1 1 d . . .
H9A H 0.4123 0.0597 0.6307 0.032 Uiso 1 1 calc R . .
C24 C 0.2107(5) -0.0049(3) 0.2594(3) 0.0213(12) Uani 1 1 d . . .
C10 C 0.2734(5) 0.0167(3) 0.3440(3) 0.0209(12) Uani 1 1 d . . .
C3 C 0.5737(6) 0.2638(3) 0.5400(3) 0.0250(13) Uani 1 1 d . . .
H12A H 0.6091 0.2840 0.5923 0.030 Uiso 1 1 calc R . .
C11 C 0.3850(5) 0.1012(3) 0.4381(3) 0.0188(11) Uani 1 1 d . . .
C1 C 0.5364(5) 0.2689(3) 0.3960(3) 0.0194(11) Uani 1 1 d . . .
C5 C 0.4844(6) 0.1538(3) 0.5988(3) 0.0252(13) Uani 1 1 d . . .
H15A H 0.5147 0.1716 0.6527 0.030 Uiso 1 1 calc R . .
C16 C 0.5081(6) 0.3393(3) 0.0526(3) 0.0256(13) Uani 1 1 d . . .
C2 C 0.5901(5) 0.2999(3) 0.4719(3) 0.0219(12) Uani 1 1 d . . .
H17A H 0.6370 0.3449 0.4765 0.026 Uiso 1 1 calc R . .
C14 C 0.5086(5) 0.2985(3) 0.1861(3) 0.0210(12) Uani 1 1 d . . .
C4 C 0.5041(5) 0.1965(3) 0.5322(3) 0.0226(12) Uani 1 1 d . . .
C29 C 0.1156(6) 0.0398(3) 0.2127(4) 0.0302(14) Uani 1 1 d . . .
H20A H 0.0910 0.0842 0.2348 0.036 Uiso 1 1 calc R . .
C9 C 0.2617(6) -0.0299(3) 0.4091(3) 0.0241(12) Uani 1 1 d . . .
H21A H 0.2198 -0.0764 0.3976 0.029 Uiso 1 1 calc R . .
C7 C 0.3726(5) 0.0591(3) 0.5054(3) 0.0215(12) Uani 1 1 d . . .
C15 C 0.4724(6) 0.2866(3) 0.1025(3) 0.0238(12) Uani 1 1 d . . .
H23A H 0.4249 0.2439 0.0804 0.029 Uiso 1 1 calc R . .
C13 C 0.5428(5) 0.2945(3) 0.3159(3) 0.0196(12) Uani 1 1 d . . .
C12 C 0.4535(5) 0.1696(3) 0.4541(3) 0.0196(11) Uani 1 1 d . . .
C27 C 0.0937(7) -0.0456(4) 0.1013(4) 0.0364(16) Uani 1 1 d . . .
H26A H 0.0553 -0.0589 0.0466 0.044 Uiso 1 1 calc R . .
C19 C 0.5737(6) 0.3612(3) 0.2180(3) 0.0241(12) Uani 1 1 d . . .
C20 C 0.4801(6) 0.3257(3) -0.0389(4) 0.0285(14) Uani 1 1 d . . .
C8 C 0.3096(6) -0.0092(3) 0.4877(3) 0.0241(12) Uani 1 1 d . . .
H29A H 0.3005 -0.0409 0.5305 0.029 Uiso 1 1 calc R . .
C26 C 0.1865(7) -0.0907(4) 0.1491(4) 0.0343(15) Uani 1 1 d . . .
H30A H 0.2115 -0.1351 0.1273 0.041 Uiso 1 1 calc R . .
C17 C 0.5758(6) 0.4024(3) 0.0883(4) 0.0297(14) Uani 1 1 d . . .
H31A H 0.6003 0.4379 0.0537 0.036 Uiso 1 1 calc R . .
C18 C 0.6087(6) 0.4154(3) 0.1712(4) 0.0315(14) Uani 1 1 d . . .
H32A H 0.6525 0.4589 0.1941 0.038 Uiso 1 1 calc R . .
C28 C 0.0565(7) 0.0192(4) 0.1335(4) 0.0351(15) Uani 1 1 d . . .
H33A H -0.0091 0.0494 0.1014 0.042 Uiso 1 1 calc R . .
C25 C 0.2428(6) -0.0709(3) 0.2284(3) 0.0271(13) Uani 1 1 d . . .
H34A H 0.3040 -0.1028 0.2617 0.033 Uiso 1 1 calc R . .
C23 C 0.3500(7) 0.2868(4) -0.0699(4) 0.0348(15) Uani 1 1 d . . .
H35A H 0.3502 0.2401 -0.0407 0.052 Uiso 1 1 calc R . .
H35B H 0.3359 0.2769 -0.1282 0.052 Uiso 1 1 calc R . .
H35C H 0.2810 0.3186 -0.0606 0.052 Uiso 1 1 calc R . .
C22 C 0.5881(8) 0.2768(5) -0.0539(5) 0.053(2) Uani 1 1 d . . .
H36A H 0.5911 0.2307 -0.0232 0.080 Uiso 1 1 calc R . .
H36B H 0.6705 0.3027 -0.0361 0.080 Uiso 1 1 calc R . .
H36C H 0.5719 0.2656 -0.1120 0.080 Uiso 1 1 calc R . .
C30 C 0.5270(9) -0.0547(5) 0.1236(5) 0.060(2) Uani 1 1 d . . .
H38A H 0.5457 -0.0045 0.1466 0.072 Uiso 1 1 calc R . .
H H 0.4334 -0.0580 0.0989 0.072 Uiso 1 1 calc R . .
C21 C 0.4754(8) 0.3985(4) -0.0868(4) 0.049(2) Uani 1 1 d . . .
H39A H 0.4059 0.4298 -0.0772 0.074 Uiso 1 1 calc R . .
H39B H 0.4596 0.3876 -0.1449 0.074 Uiso 1 1 calc R . .
H39C H 0.5577 0.4245 -0.0687 0.074 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N3 75.91(18) . . ?
N1 Cr1 N2 77.35(17) . . ?
N3 Cr1 N2 153.23(17) . . ?
N1 Cr1 Cl3 171.20(14) . . ?
N3 Cr1 Cl3 95.95(13) . . ?
N2 Cr1 Cl3 110.82(13) . . ?
N1 Cr1 Cl1 89.06(14) . . ?
N3 Cr1 Cl1 88.00(14) . . ?
N2 Cr1 Cl1 90.36(13) . . ?
Cl3 Cr1 Cl1 94.04(6) . . ?
N1 Cr1 Cl2 86.10(14) . . ?
N3 Cr1 Cl2 92.92(14) . . ?
N2 Cr1 Cl2 86.47(13) . . ?
Cl3 Cr1 Cl2 91.06(6) . . ?
Cl1 Cr1 Cl2 174.70(6) . . ?
C13 O1 C19 103.7(4) . . ?
C13 N3 C14 104.3(4) . . ?
C13 N3 Cr1 114.1(4) . . ?
C14 N3 Cr1 141.4(4) . . ?
C1 N1 C12 119.7(5) . . ?
C1 N1 Cr1 121.5(4) . . ?
C12 N1 Cr1 118.7(4) . . ?
C10 N2 C11 117.4(5) . . ?
C10 N2 Cr1 131.5(4) . . ?
C11 N2 Cr1 110.7(3) . . ?
Cl7 C40 Cl6 114.1(6) . . ?
Cl7 C40 H1A 108.7 . . ?
Cl6 C40 H1A 108.7 . . ?
Cl7 C40 H1B 108.7 . . ?
Cl6 C40 H1B 108.7 . . ?
H1A C40 H1B 107.6 . . ?
C5 C6 C7 122.2(5) . . ?
C5 C6 H9A 118.9 . . ?
C7 C6 H9A 118.9 . . ?
C25 C24 C29 120.1(5) . . ?
C25 C24 C10 120.1(5) . . ?
C29 C24 C10 119.7(5) . . ?
N2 C10 C9 120.8(5) . . ?
N2 C10 C24 119.6(5) . . ?
C9 C10 C24 119.6(5) . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H12A 119.9 . . ?
C4 C3 H12A 119.9 . . ?
N2 C11 C7 124.8(5) . . ?
N2 C11 C12 117.8(5) . . ?
C7 C11 C12 117.4(5) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 C13 108.4(5) . . ?
C2 C1 C13 129.3(5) . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H15A 119.8 . . ?
C4 C5 H15A 119.8 . . ?
C15 C16 C17 118.8(5) . . ?
C15 C16 C20 119.6(5) . . ?
C17 C16 C20 121.4(5) . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H17A 120.7 . . ?
C1 C2 H17A 120.7 . . ?
C19 C14 C15 121.2(5) . . ?
C19 C14 N3 107.5(5) . . ?
C15 C14 N3 131.3(5) . . ?
C12 C4 C3 117.6(5) . . ?
C12 C4 C5 117.8(5) . . ?
C3 C4 C5 124.6(5) . . ?
C24 C29 C28 119.6(6) . . ?
C24 C29 H20A 120.2 . . ?
C28 C29 H20A 120.2 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H21A 119.5 . . ?
C10 C9 H21A 119.5 . . ?
C8 C7 C11 116.0(5) . . ?
C8 C7 C6 124.8(5) . . ?
C11 C7 C6 119.2(5) . . ?
C16 C15 C14 117.8(5) . . ?
C16 C15 H23A 121.1 . . ?
C14 C15 H23A 121.1 . . ?
N3 C13 O1 115.8(5) . . ?
N3 C13 C1 120.1(5) . . ?
O1 C13 C1 124.1(5) . . ?
N1 C12 C4 121.8(5) . . ?
N1 C12 C11 115.1(5) . . ?
C4 C12 C11 123.1(5) . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H26A 120.0 . . ?
C28 C27 H26A 120.0 . . ?
C18 C19 C14 123.1(5) . . ?
C18 C19 O1 128.1(5) . . ?
C14 C19 O1 108.8(5) . . ?
C22 C20 C16 107.1(5) . . ?
C22 C20 C23 109.8(6) . . ?
C16 C20 C23 111.0(5) . . ?
C22 C20 C21 109.6(6) . . ?
C16 C20 C21 111.8(5) . . ?
C23 C20 C21 107.5(5) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H29A 120.0 . . ?
C7 C8 H29A 120.0 . . ?
C25 C26 C27 119.8(6) . . ?
C25 C26 H30A 120.1 . . ?
C27 C26 H30A 120.1 . . ?
C18 C17 C16 123.5(5) . . ?
C18 C17 H31A 118.2 . . ?
C16 C17 H31A 118.2 . . ?
C19 C18 C17 115.5(6) . . ?
C19 C18 H32A 122.3 . . ?
C17 C18 H32A 122.3 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H33A 120.0 . . ?
C27 C28 H33A 120.0 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H34A 119.8 . . ?
C24 C25 H34A 119.8 . . ?
C20 C23 H35A 109.5 . . ?
C20 C23 H35B 109.5 . . ?
H35A C23 H35B 109.5 . . ?
C20 C23 H35C 109.5 . . ?
H35A C23 H35C 109.5 . . ?
H35B C23 H35C 109.5 . . ?
C20 C22 H36A 109.5 . . ?
C20 C22 H36B 109.5 . . ?
H36A C22 H36B 109.5 . . ?
C20 C22 H36C 109.5 . . ?
H36A C22 H36C 109.5 . . ?
H36B C22 H36C 109.5 . . ?
Cl5 C30 Cl4 111.3(5) . . ?
Cl5 C30 H38A 109.4 . . ?
Cl4 C30 H38A 109.4 . . ?
Cl5 C30 H 109.4 . . ?
Cl4 C30 H 109.4 . . ?
H38A C30 H 108.0 . . ?
C20 C21 H39A 109.5 . . ?
C20 C21 H39B 109.5 . . ?
H39A C21 H39B 109.5 . . ?
C20 C21 H39C 109.5 . . ?
H39A C21 H39C 109.5 . . ?
H39B C21 H39C 109.5 . . ?
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 2.032(4) . ?
Cr1 N3 2.089(5) . ?
Cr1 N2 2.200(5) . ?
Cr1 Cl3 2.2828(16) . ?
Cr1 Cl1 2.3013(17) . ?
Cr1 Cl2 2.3314(17) . ?
Cl4 C30 1.745(9) . ?
Cl5 C30 1.738(8) . ?
Cl6 C40 1.708(11) . ?
Cl7 C40 1.694(12) . ?
O1 C13 1.339(7) . ?
O1 C19 1.388(7) . ?
N3 C13 1.307(7) . ?
N3 C14 1.409(7) . ?
N1 C1 1.337(7) . ?
N1 C12 1.356(7) . ?
N2 C10 1.342(7) . ?
N2 C11 1.375(7) . ?
C40 H1A 0.9900 . ?
C40 H1B 0.9900 . ?
C6 C5 1.356(9) . ?
C6 C7 1.430(8) . ?
C6 H9A 0.9500 . ?
C24 C25 1.382(8) . ?
C24 C29 1.387(8) . ?
C24 C10 1.482(8) . ?
C10 C9 1.419(8) . ?
C3 C2 1.376(8) . ?
C3 C4 1.416(9) . ?
C3 H12A 0.9500 . ?
C11 C7 1.406(8) . ?
C11 C12 1.430(8) . ?
C1 C2 1.394(8) . ?
C1 C13 1.454(7) . ?
C5 C4 1.427(8) . ?
C5 H15A 0.9500 . ?
C16 C15 1.391(8) . ?
C16 C17 1.407(8) . ?
C16 C20 1.529(8) . ?
C2 H17A 0.9500 . ?
C14 C19 1.372(8) . ?
C14 C15 1.393(8) . ?
C4 C12 1.393(8) . ?
C29 C28 1.390(9) . ?
C29 H20A 0.9500 . ?
C9 C8 1.360(8) . ?
C9 H21A 0.9500 . ?
C7 C8 1.406(8) . ?
C15 H23A 0.9500 . ?
C27 C26 1.385(10) . ?
C27 C28 1.393(10) . ?
C27 H26A 0.9500 . ?
C19 C18 1.371(8) . ?
C20 C22 1.526(10) . ?
C20 C23 1.534(9) . ?
C20 C21 1.543(9) . ?
C8 H29A 0.9500 . ?
C26 C25 1.381(8) . ?
C26 H30A 0.9500 . ?
C17 C18 1.385(9) . ?
C17 H31A 0.9500 . ?
C18 H32A 0.9500 . ?
C28 H33A 0.9500 . ?
C25 H34A 0.9500 . ?
C23 H35A 0.9800 . ?
C23 H35B 0.9800 . ?
C23 H35C 0.9800 . ?
C22 H36A 0.9800 . ?
C22 H36B 0.9800 . ?
C22 H36C 0.9800 . ?
C30 H38A 0.9900 . ?
C30 H 0.9900 . ?
C21 H39A 0.9800 . ?
C21 H39B 0.9800 . ?
C21 H39C 0.9800 . ?
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 N3 C13 0.3(4) . . . . ?
N2 Cr1 N3 C13 3.0(7) . . . . ?
Cl3 Cr1 N3 C13 -176.3(4) . . . . ?
Cl1 Cr1 N3 C13 89.8(4) . . . . ?
Cl2 Cr1 N3 C13 -85.0(4) . . . . ?
N1 Cr1 N3 C14 -173.6(6) . . . . ?
N2 Cr1 N3 C14 -170.9(5) . . . . ?
Cl3 Cr1 N3 C14 9.8(6) . . . . ?
Cl1 Cr1 N3 C14 -84.0(6) . . . . ?
Cl2 Cr1 N3 C14 101.2(6) . . . . ?
N3 Cr1 N1 C1 -1.2(4) . . . . ?
N2 Cr1 N1 C1 -180.0(5) . . . . ?
Cl3 Cr1 N1 C1 21.4(12) . . . . ?
Cl1 Cr1 N1 C1 -89.4(4) . . . . ?
Cl2 Cr1 N1 C1 92.8(4) . . . . ?
N3 Cr1 N1 C12 -177.8(4) . . . . ?
N2 Cr1 N1 C12 3.5(4) . . . . ?
Cl3 Cr1 N1 C12 -155.1(7) . . . . ?
Cl1 Cr1 N1 C12 94.1(4) . . . . ?
Cl2 Cr1 N1 C12 -83.8(4) . . . . ?
N1 Cr1 N2 C10 -177.4(5) . . . . ?
N3 Cr1 N2 C10 180.0(4) . . . . ?
Cl3 Cr1 N2 C10 -0.8(5) . . . . ?
Cl1 Cr1 N2 C10 93.7(5) . . . . ?
Cl2 Cr1 N2 C10 -90.6(5) . . . . ?
N1 Cr1 N2 C11 -5.0(4) . . . . ?
N3 Cr1 N2 C11 -7.7(6) . . . . ?
Cl3 Cr1 N2 C11 171.5(3) . . . . ?
Cl1 Cr1 N2 C11 -94.0(3) . . . . ?
Cl2 Cr1 N2 C11 81.8(3) . . . . ?
C11 N2 C10 C9 -2.7(8) . . . . ?
Cr1 N2 C10 C9 169.2(4) . . . . ?
C11 N2 C10 C24 175.1(5) . . . . ?
Cr1 N2 C10 C24 -13.0(8) . . . . ?
C25 C24 C10 N2 122.9(6) . . . . ?
C29 C24 C10 N2 -59.9(7) . . . . ?
C25 C24 C10 C9 -59.2(8) . . . . ?
C29 C24 C10 C9 118.0(6) . . . . ?
C10 N2 C11 C7 0.3(8) . . . . ?
Cr1 N2 C11 C7 -173.3(4) . . . . ?
C10 N2 C11 C12 179.7(5) . . . . ?
Cr1 N2 C11 C12 6.1(6) . . . . ?
C12 N1 C1 C2 0.0(8) . . . . ?
Cr1 N1 C1 C2 -176.6(4) . . . . ?
C12 N1 C1 C13 178.3(5) . . . . ?
Cr1 N1 C1 C13 1.7(6) . . . . ?
C7 C6 C5 C4 -1.4(9) . . . . ?
C4 C3 C2 C1 0.3(8) . . . . ?
N1 C1 C2 C3 -0.1(8) . . . . ?
C13 C1 C2 C3 -178.0(6) . . . . ?
C13 N3 C14 C19 0.9(6) . . . . ?
Cr1 N3 C14 C19 175.1(5) . . . . ?
C13 N3 C14 C15 -179.1(6) . . . . ?
Cr1 N3 C14 C15 -4.9(11) . . . . ?
C2 C3 C4 C12 -0.4(8) . . . . ?
C2 C3 C4 C5 178.2(5) . . . . ?
C6 C5 C4 C12 2.5(8) . . . . ?
C6 C5 C4 C3 -176.2(6) . . . . ?
C25 C24 C29 C28 -2.5(9) . . . . ?
C10 C24 C29 C28 -179.7(6) . . . . ?
N2 C10 C9 C8 2.9(8) . . . . ?
C24 C10 C9 C8 -175.0(5) . . . . ?
N2 C11 C7 C8 2.1(8) . . . . ?
C12 C11 C7 C8 -177.3(5) . . . . ?
N2 C11 C7 C6 -177.5(5) . . . . ?
C12 C11 C7 C6 3.1(8) . . . . ?
C5 C6 C7 C8 179.0(6) . . . . ?
C5 C6 C7 C11 -1.5(9) . . . . ?
C17 C16 C15 C14 -1.5(9) . . . . ?
C20 C16 C15 C14 175.1(5) . . . . ?
C19 C14 C15 C16 2.1(9) . . . . ?
N3 C14 C15 C16 -178.0(6) . . . . ?
C14 N3 C13 O1 -0.9(6) . . . . ?
Cr1 N3 C13 O1 -176.9(4) . . . . ?
C14 N3 C13 C1 176.6(5) . . . . ?
Cr1 N3 C13 C1 0.6(7) . . . . ?
C19 O1 C13 N3 0.5(6) . . . . ?
C19 O1 C13 C1 -176.9(5) . . . . ?
N1 C1 C13 N3 -1.5(7) . . . . ?
C2 C1 C13 N3 176.7(6) . . . . ?
N1 C1 C13 O1 175.8(5) . . . . ?
C2 C1 C13 O1 -6.0(9) . . . . ?
C1 N1 C12 C4 0.0(8) . . . . ?
Cr1 N1 C12 C4 176.6(4) . . . . ?
C1 N1 C12 C11 -177.9(5) . . . . ?
Cr1 N1 C12 C11 -1.3(6) . . . . ?
C3 C4 C12 N1 0.2(8) . . . . ?
C5 C4 C12 N1 -178.5(5) . . . . ?
C3 C4 C12 C11 178.0(5) . . . . ?
C5 C4 C12 C11 -0.8(8) . . . . ?
N2 C11 C12 N1 -3.6(7) . . . . ?
C7 C11 C12 N1 175.9(5) . . . . ?
N2 C11 C12 C4 178.6(5) . . . . ?
C7 C11 C12 C4 -2.0(8) . . . . ?
C15 C14 C19 C18 -0.8(9) . . . . ?
N3 C14 C19 C18 179.3(6) . . . . ?
C15 C14 C19 O1 179.4(5) . . . . ?
N3 C14 C19 O1 -0.6(6) . . . . ?
C13 O1 C19 C18 -179.8(6) . . . . ?
C13 O1 C19 C14 0.1(6) . . . . ?
C15 C16 C20 C22 -82.5(7) . . . . ?
C17 C16 C20 C22 94.0(7) . . . . ?
C15 C16 C20 C23 37.4(8) . . . . ?
C17 C16 C20 C23 -146.2(6) . . . . ?
C15 C16 C20 C21 157.4(6) . . . . ?
C17 C16 C20 C21 -26.1(8) . . . . ?
C10 C9 C8 C7 -0.4(9) . . . . ?
C11 C7 C8 C9 -1.9(8) . . . . ?
C6 C7 C8 C9 177.7(5) . . . . ?
C28 C27 C26 C25 -0.5(10) . . . . ?
C15 C16 C17 C18 -0.4(10) . . . . ?
C20 C16 C17 C18 -176.9(6) . . . . ?
C14 C19 C18 C17 -1.1(9) . . . . ?
O1 C19 C18 C17 178.8(6) . . . . ?
C16 C17 C18 C19 1.7(10) . . . . ?
C24 C29 C28 C27 -0.5(10) . . . . ?
C26 C27 C28 C29 2.0(10) . . . . ?
C27 C26 C25 C24 -2.5(10) . . . . ?
C29 C24 C25 C26 4.1(9) . . . . ?
C10 C24 C25 C26 -178.8(6) . . . . ?
