#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179156 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311718.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_4311718
loop_
_publ_author_name
'Shane G. Telfer'
'Tomohiro Sato'
'Takunori Harada'
'Reiko Kuroda'
'Julie Lefebvre'
'Daniel B. Leznoff'
_publ_section_title
;
 Mono- and Dinuclear Complexes of Chiral Tri- and Tetradentate Schiff-Base
 Ligands Derived from 1,1'-Binaphthyl-2,2'-diamine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6168
_journal_page_last               6176
_journal_paper_doi               10.1021/ic049910y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C74 H62 Cl2 Co N8 O10'
_chemical_formula_weight         1353.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.2650(10)
_cell_angle_beta                 98.2560(10)
_cell_angle_gamma                111.9020(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6478(7)
_cell_length_b                   12.4334(7)
_cell_length_c                   13.4116(8)
_cell_measurement_reflns_used    7728
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.74
_cell_volume                     1573.24(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9950
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.8474
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             703
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         8237
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          2.634
_refine_ls_shift/su_mean         0.073
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                7728
_reflns_number_total             8237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049910ysi20040122_090530_2.cif
_cod_data_source_block           Fig2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4311718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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
C1 C 0.5331(3) 0.3677(3) 0.8043(2) 0.0179(6) Uani 1 1 d . . .
C2 C 0.5862(3) 0.3440(3) 0.7179(3) 0.0187(6) Uani 1 1 d . . .
C3 C 0.6859(3) 0.4487(3) 0.7122(3) 0.0231(7) Uani 1 1 d . . .
H3 H 0.7205 0.4314 0.6530 0.028 Uiso 1 1 calc R . .
C4 C 0.7304(3) 0.5746(3) 0.7943(3) 0.0253(7) Uani 1 1 d . . .
H4 H 0.7973 0.6424 0.7911 0.030 Uiso 1 1 calc R . .
C5 C 0.7208(3) 0.7354(3) 0.9692(3) 0.0290(8) Uani 1 1 d . . .
H5 H 0.7888 0.8047 0.9688 0.035 Uiso 1 1 calc R . .
C6 C 0.6644(4) 0.7611(3) 1.0511(3) 0.0311(8) Uani 1 1 d . . .
H6 H 0.6943 0.8473 1.1063 0.037 Uiso 1 1 calc R . .
C7 C 0.5613(3) 0.6582(3) 1.0531(3) 0.0281(7) Uani 1 1 d . . .
H7 H 0.5221 0.6766 1.1088 0.034 Uiso 1 1 calc R . .
C8 C 0.5180(3) 0.5306(3) 0.9732(3) 0.0231(7) Uani 1 1 d . . .
H8 H 0.4496 0.4632 0.9755 0.028 Uiso 1 1 calc R . .
C9 C 0.5752(3) 0.5000(3) 0.8880(3) 0.0199(6) Uani 1 1 d . . .
C10 C 0.6783(3) 0.6057(3) 0.8843(3) 0.0225(7) Uani 1 1 d . . .
C11 C 0.4362(3) 0.2595(3) 0.8174(3) 0.0180(6) Uani 1 1 d . . .
C12 C 0.3069(3) 0.1925(3) 0.7516(3) 0.0186(6) Uani 1 1 d . . .
C13 C 0.2122(3) 0.1040(3) 0.7767(3) 0.0225(7) Uani 1 1 d . . .
H13 H 0.1236 0.0632 0.7346 0.027 Uiso 1 1 calc R . .
C14 C 0.2513(3) 0.0792(3) 0.8620(3) 0.0249(7) Uani 1 1 d . . .
H14 H 0.1886 0.0230 0.8792 0.030 Uiso 1 1 calc R . .
C15 C 0.4292(4) 0.1058(3) 1.0106(3) 0.0287(7) Uani 1 1 d . . .
H15 H 0.3684 0.0454 1.0257 0.034 Uiso 1 1 calc R . .
C16 C 0.5589(4) 0.1633(3) 1.0702(3) 0.0305(8) Uani 1 1 d . . .
H16 H 0.5859 0.1420 1.1256 0.037 Uiso 1 1 calc R . .
C17 C 0.6525(3) 0.2549(3) 1.0490(3) 0.0266(7) Uani 1 1 d . . .
H17 H 0.7411 0.2936 1.0902 0.032 Uiso 1 1 calc R . .
C18 C 0.6140(3) 0.2871(3) 0.9680(3) 0.0242(7) Uani 1 1 d . . .
H18 H 0.6766 0.3475 0.9542 0.029 Uiso 1 1 calc R . .
C19 C 0.4801(3) 0.2297(3) 0.9050(3) 0.0186(6) Uani 1 1 d . . .
C20 C 0.3851(3) 0.1365(3) 0.9254(3) 0.0223(6) Uani 1 1 d . . .
N21 N 0.5368(2) 0.2115(2) 0.6313(2) 0.0173(5) Uani 1 1 d . . .
C22 C 0.6177(3) 0.1732(3) 0.5969(3) 0.0208(6) Uani 1 1 d . . .
H22 H 0.7076 0.2284 0.6311 0.025 Uiso 1 1 calc R . .
C23 C 0.5664(3) 0.0400(3) 0.5021(3) 0.0216(6) Uani 1 1 d . . .
N24 N 0.4342(3) -0.0275(2) 0.4547(2) 0.0201(5) Uani 1 1 d . . .
C25 C 0.3817(3) -0.1492(3) 0.3707(3) 0.0238(7) Uani 1 1 d . . .
H25 H 0.2908 -0.1973 0.3388 0.029 Uiso 1 1 calc R . .
C26 C 0.4567(4) -0.2075(3) 0.3284(3) 0.0268(7) Uani 1 1 d . . .
H26 H 0.4165 -0.2931 0.2689 0.032 Uiso 1 1 calc R . .
C27 C 0.5916(4) -0.1378(3) 0.3750(3) 0.0286(7) Uani 1 1 d . . .
H27 H 0.6436 -0.1748 0.3467 0.034 Uiso 1 1 calc R . .
C28 C 0.6476(3) -0.0121(3) 0.4645(3) 0.0254(7) Uani 1 1 d . . .
H28 H 0.7382 0.0368 0.4989 0.030 Uiso 1 1 calc R . .
N29 N 0.2691(3) 0.2035(3) 0.6511(2) 0.0197(5) Uani 1 1 d . . .
C31 C 0.0977(3) 0.0032(3) 0.2621(3) 0.0193(6) Uani 1 1 d . . .
C32 C 0.0566(3) -0.0124(3) 0.3492(3) 0.0204(6) Uani 1 1 d . . .
C33 C -0.0464(3) 0.0133(3) 0.3761(3) 0.0244(7) Uani 1 1 d . . .
H33 H -0.0738 0.0002 0.4342 0.029 Uiso 1 1 calc R . .
C34 C -0.1056(3) 0.0575(3) 0.3168(3) 0.0261(7) Uani 1 1 d . . .
H34 H -0.1725 0.0756 0.3357 0.031 Uiso 1 1 calc R . .
C35 C -0.1240(3) 0.1263(3) 0.1668(3) 0.0279(7) Uani 1 1 d . . .
H35 H -0.1889 0.1475 0.1865 0.033 Uiso 1 1 calc R . .
C36 C -0.0846(3) 0.1433(3) 0.0806(3) 0.0291(7) Uani 1 1 d . . .
H36 H -0.1238 0.1751 0.0413 0.035 Uiso 1 1 calc R . .
C37 C 0.0147(3) 0.1136(3) 0.0501(3) 0.0280(7) Uani 1 1 d . . .
H37 H 0.0406 0.1254 -0.0090 0.034 Uiso 1 1 calc R . .
C38 C 0.0731(3) 0.0672(3) 0.1079(3) 0.0234(7) Uani 1 1 d . . .
H38 H 0.1392 0.0485 0.0880 0.028 Uiso 1 1 calc R . .
C39 C 0.0344(3) 0.0471(3) 0.1976(3) 0.0201(6) Uani 1 1 d . . .
C40 C -0.0664(3) 0.0761(3) 0.2268(3) 0.0226(7) Uani 1 1 d . . .
C41 C 0.2118(3) -0.0161(3) 0.2380(3) 0.0188(6) Uani 1 1 d . . .
C42 C 0.3367(3) 0.0785(3) 0.3111(3) 0.0186(6) Uani 1 1 d . . .
C43 C 0.4473(3) 0.0716(3) 0.2848(3) 0.0217(7) Uani 1 1 d . . .
H43 H 0.5309 0.1388 0.3326 0.026 Uiso 1 1 calc R . .
C44 C 0.4327(3) -0.0324(3) 0.1903(3) 0.0227(7) Uani 1 1 d . . .
H44 H 0.5067 -0.0356 0.1740 0.027 Uiso 1 1 calc R . .
C45 C 0.2885(4) -0.2486(3) 0.0185(3) 0.0310(8) Uani 1 1 d . . .
H45 H 0.3616 -0.2549 0.0027 0.037 Uiso 1 1 calc R . .
C46 C 0.1668(4) -0.3467(3) -0.0516(3) 0.0357(9) Uani 1 1 d . . .
H46 H 0.1570 -0.4196 -0.1147 0.043 Uiso 1 1 calc R . .
C47 C 0.0558(4) -0.3385(3) -0.0291(3) 0.0338(8) Uani 1 1 d . . .
H47 H -0.0273 -0.4065 -0.0772 0.041 Uiso 1 1 calc R . .
C48 C 0.0685(3) -0.2310(3) 0.0634(3) 0.0250(7) Uani 1 1 d . . .
H48 H -0.0062 -0.2264 0.0766 0.030 Uiso 1 1 calc R . .
C49 C 0.1943(3) -0.1270(3) 0.1390(3) 0.0198(6) Uani 1 1 d . . .
C50 C 0.3062(3) -0.1367(3) 0.1156(3) 0.0233(7) Uani 1 1 d . . .
N51 N 0.1285(3) -0.0437(2) 0.4202(2) 0.0206(6) Uani 1 1 d . . .
C52 C 0.0655(3) -0.1314(3) 0.4470(3) 0.0284(7) Uani 1 1 d . . .
H52 H -0.0253 -0.1804 0.4143 0.034 Uiso 1 1 calc R . .
C53 C 0.1357(4) -0.1544(3) 0.5286(3) 0.0281(7) Uani 1 1 d . . .
N54 N 0.2653(3) -0.0695(2) 0.5796(2) 0.0221(6) Uani 1 1 d . . .
C55 C 0.3348(4) -0.0844(3) 0.6562(3) 0.0288(7) Uani 1 1 d . . .
H55 H 0.4246 -0.0285 0.6902 0.035 Uiso 1 1 calc R . .
C56 C 0.2766(4) -0.1818(3) 0.6869(3) 0.0362(9) Uani 1 1 d . . .
H56 H 0.3268 -0.1874 0.7434 0.043 Uiso 1 1 calc R . .
C57 C 0.1478(5) -0.2680(4) 0.6351(3) 0.0439(11) Uani 1 1 d . . .
H57 H 0.1095 -0.3346 0.6539 0.053 Uiso 1 1 calc R . .
C58 C 0.0726(4) -0.2559(4) 0.5531(3) 0.0437(11) Uani 1 1 d . . .
H58 H -0.0165 -0.3137 0.5160 0.052 Uiso 1 1 calc R . .
N59 N 0.3549(3) 0.1771(3) 0.4205(2) 0.0189(5) Uani 1 1 d . . .
C61 C 0.3765(3) 0.4886(3) 0.4055(3) 0.0220(6) Uani 1 1 d . . .
C62 C 0.4651(3) 0.4444(3) 0.3769(3) 0.0301(8) Uani 1 1 d . . .
C63 C 0.4630(4) 0.3927(4) 0.2614(4) 0.0418(10) Uani 1 1 d . . .
H63 H 0.5214 0.3606 0.2419 0.050 Uiso 1 1 calc R . .
C64 C 0.3765(4) 0.3900(4) 0.1801(3) 0.0419(10) Uani 1 1 d . . .
H64 H 0.3763 0.3553 0.1052 0.050 Uiso 1 1 calc R . .
C65 C 0.1978(4) 0.4401(3) 0.1229(3) 0.0436(11) Uani 1 1 d . . .
H65 H 0.1987 0.4097 0.0482 0.052 Uiso 1 1 calc R . .
C66 C 0.1114(4) 0.4855(4) 0.1513(4) 0.0461(12) Uani 1 1 d . . .
H66 H 0.0545 0.4870 0.0962 0.055 Uiso 1 1 calc R . .
C67 C 0.1075(4) 0.5299(3) 0.2626(3) 0.0373(9) Uani 1 1 d . . .
H67 H 0.0468 0.5591 0.2807 0.045 Uiso 1 1 calc R . .
C68 C 0.1920(3) 0.5308(3) 0.3451(3) 0.0286(7) Uani 1 1 d . . .
H68 H 0.1881 0.5609 0.4188 0.034 Uiso 1 1 calc R . .
C69 C 0.2855(3) 0.4869(3) 0.3208(3) 0.0223(7) Uani 1 1 d . . .
C70 C 0.2867(4) 0.4385(3) 0.2061(3) 0.0315(8) Uani 1 1 d . . .
C71 C 0.3780(3) 0.5373(3) 0.5261(3) 0.0244(7) Uani 1 1 d . . .
C72 C 0.2882(3) 0.4582(3) 0.5565(3) 0.0244(7) Uani 1 1 d . . .
C73 C 0.2966(4) 0.5002(4) 0.6727(3) 0.0320(8) Uani 1 1 d . . .
H73 H 0.2352 0.4461 0.6925 0.038 Uiso 1 1 calc R . .
C74 C 0.3934(4) 0.6185(4) 0.7548(3) 0.0397(10) Uani 1 1 d . . .
H74 H 0.3991 0.6428 0.8308 0.048 Uiso 1 1 calc R . .
C75 C 0.5834(6) 0.8365(4) 0.8124(4) 0.076(2) Uani 1 1 d . . .
H75 H 0.5906 0.8647 0.8890 0.091 Uiso 1 1 calc R . .
C76 C 0.6641(8) 0.9180(4) 0.7824(5) 0.121(4) Uani 1 1 d . . .
H76 H 0.7245 1.0032 0.8377 0.145 Uiso 1 1 calc R . .
C77 C 0.6585(8) 0.8763(5) 0.6687(5) 0.128(4) Uani 1 1 d . . .
H77 H 0.7177 0.9328 0.6493 0.153 Uiso 1 1 calc R . .
C78 C 0.5663(6) 0.7523(4) 0.5847(4) 0.079(2) Uani 1 1 d . . .
H78 H 0.5630 0.7264 0.5091 0.095 Uiso 1 1 calc R . .
C79 C 0.4774(4) 0.6648(3) 0.6123(3) 0.0417(11) Uani 1 1 d . . .
C80 C 0.4857(5) 0.7061(4) 0.7290(3) 0.0465(12) Uani 1 1 d . . .
N81 N 0.5528(3) 0.4411(3) 0.4568(4) 0.0392(9) Uani 1 1 d . . .
N82 N 0.1912(3) 0.3308(3) 0.4749(3) 0.0262(6) Uani 1 1 d . . .
Co Co 0.33297(3) 0.07826(3) 0.52678(3) 0.01721(10) Uani 1 1 d . . .
Cl1 Cl 0.83546(7) 0.37618(7) 0.44064(6) 0.02215(16) Uani 1 1 d . . .
O11 O 0.8389(2) 0.4888(2) 0.5297(2) 0.0318(5) Uani 1 1 d . . .
O12 O 0.7636(2) 0.2611(2) 0.4514(2) 0.0325(6) Uani 1 1 d . . .
O13 O 0.7681(3) 0.3581(3) 0.3316(2) 0.0428(7) Uani 1 1 d . . .
O14 O 0.9658(2) 0.3960(2) 0.4477(2) 0.0382(6) Uani 1 1 d . . .
Cl2 Cl 0.99679(8) 0.25458(8) 0.75211(7) 0.0336(2) Uani 1 1 d . . .
O21 O 1.1310(2) 0.3398(2) 0.8209(2) 0.0343(6) Uani 1 1 d . . .
O22 O 0.9904(3) 0.1760(4) 0.6386(3) 0.0652(10) Uani 1 1 d . . .
O23 O 0.9301(3) 0.3297(3) 0.7517(3) 0.0710(11) Uani 1 1 d . . .
O24 O 0.9399(4) 0.1681(4) 0.7972(4) 0.0910(14) Uani 1 1 d . . .
O91 O 0.8241(4) 0.5936(3) 0.3118(4) 0.0952(18) Uani 1 1 d . . .
H91 H 0.7981 0.5163 0.2964 0.143 Uiso 1 1 calc R . .
C92 C 0.7656(6) 0.6005(5) 0.2220(5) 0.080(2) Uani 1 1 d . . .
H92A H 0.7874 0.6904 0.2432 0.121 Uiso 1 1 calc R . .
H92B H 0.6723 0.5493 0.1991 0.121 Uiso 1 1 calc R . .
H92C H 0.7955 0.5668 0.1597 0.121 Uiso 1 1 calc R . .
O96 O 0.8920(10) 0.8846(11) 0.6226(16) 0.345(10) Uani 1 1 d . . .
H96 H 0.8570 0.8479 0.5532 0.517 Uiso 1 1 calc R . .
C97 C 0.853(4) 0.792(2) 0.663(3) 0.67(4) Uani 1 1 d . . .
H97A H 0.9147 0.7572 0.6633 1.001 Uiso 1 1 calc R . .
H97B H 0.7675 0.7211 0.6131 1.001 Uiso 1 1 calc R . .
H97C H 0.8513 0.8327 0.7386 1.001 Uiso 1 1 calc R . .
H29A H 0.311(3) 0.282(4) 0.660(3) 0.017(9) Uiso 1 1 d . . .
H59A H 0.420(4) 0.241(4) 0.445(3) 0.019(9) Uiso 1 1 d . . .
H59B H 0.278(4) 0.199(4) 0.408(4) 0.041(11) Uiso 1 1 d . . .
H82B H 0.120(4) 0.299(3) 0.496(3) 0.024(9) Uiso 1 1 d . . .
H29B H 0.189(4) 0.180(4) 0.633(3) 0.027(10) Uiso 1 1 d . . .
H82A H 0.168(4) 0.325(4) 0.409(4) 0.028(10) Uiso 1 1 d . . .
H81A H 0.611(4) 0.444(4) 0.438(4) 0.031(12) Uiso 1 1 d . . .
H81B H 0.578(5) 0.505(5) 0.533(5) 0.062(15) Uiso 1 1 d . . .
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'
Co Co 0.3494 0.9721 '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
C2 C1 C9 119.8(3) . . ?
C2 C1 C11 122.2(3) . . ?
C9 C1 C11 118.0(3) . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 N21 118.7(3) . . ?
C3 C2 N21 120.0(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 C10 122.2(3) . . ?
C6 C5 C10 121.4(3) . . ?
C5 C6 C7 120.3(3) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C9 121.0(3) . . ?
C8 C9 C1 122.3(3) . . ?
C8 C9 C10 118.6(3) . . ?
C1 C9 C10 119.1(3) . . ?
C5 C10 C4 123.4(3) . . ?
C5 C10 C9 118.3(3) . . ?
C4 C10 C9 118.3(3) . . ?
C12 C11 C19 119.9(3) . . ?
C12 C11 C1 121.4(3) . . ?
C19 C11 C1 118.6(3) . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 N29 119.1(3) . . ?
C13 C12 N29 119.9(3) . . ?
C14 C13 C12 119.8(3) . . ?
C13 C14 C20 121.6(3) . . ?
C16 C15 C20 120.9(3) . . ?
C15 C16 C17 120.6(3) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 120.6(3) . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 C11 122.1(3) . . ?
C20 C19 C11 118.5(3) . . ?
C14 C20 C19 119.1(3) . . ?
C14 C20 C15 122.6(3) . . ?
C19 C20 C15 118.3(3) . . ?
C22 N21 C2 118.8(3) . . ?
C22 N21 Co 114.6(2) . . ?
C2 N21 Co 125.4(2) . . ?
N21 C22 C23 118.8(3) . . ?
N24 C23 C28 122.6(3) . . ?
N24 C23 C22 115.0(3) . . ?
C28 C23 C22 122.3(3) . . ?
C25 N24 C23 118.0(3) . . ?
C25 N24 Co 127.2(2) . . ?
C23 N24 Co 114.8(2) . . ?
N24 C25 C26 122.6(3) . . ?
C27 C26 C25 119.5(3) . . ?
C28 C27 C26 118.6(3) . . ?
C27 C28 C23 118.7(3) . . ?
C12 N29 Co 103.43(18) . . ?
C32 C31 C39 119.1(3) . . ?
C32 C31 C41 121.6(3) . . ?
C39 C31 C41 119.2(3) . . ?
C31 C32 C33 121.5(3) . . ?
C31 C32 N51 118.7(3) . . ?
C33 C32 N51 119.6(3) . . ?
C34 C33 C32 120.0(3) . . ?
C33 C34 C40 120.8(3) . . ?
C36 C35 C40 120.3(3) . . ?
C35 C36 C37 120.9(3) . . ?
C38 C37 C36 119.7(3) . . ?
C37 C38 C39 121.2(3) . . ?
C40 C39 C38 118.6(3) . . ?
C40 C39 C31 119.3(3) . . ?
C38 C39 C31 122.1(3) . . ?
C39 C40 C34 119.4(3) . . ?
C39 C40 C35 119.2(3) . . ?
C34 C40 C35 121.4(3) . . ?
C42 C41 C49 119.6(3) . . ?
C42 C41 C31 118.9(3) . . ?
C49 C41 C31 121.4(3) . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 N59 119.9(3) . . ?
C43 C42 N59 119.1(3) . . ?
C44 C43 C42 120.4(3) . . ?
C43 C44 C50 121.1(3) . . ?
C46 C45 C50 121.1(3) . . ?
C45 C46 C47 120.1(3) . . ?
C48 C47 C46 120.7(3) . . ?
C47 C48 C49 120.7(3) . . ?
C50 C49 C48 118.1(3) . . ?
C50 C49 C41 119.4(3) . . ?
C48 C49 C41 122.4(3) . . ?
C45 C50 C49 119.2(3) . . ?
C45 C50 C44 122.2(3) . . ?
C49 C50 C44 118.6(3) . . ?
C52 N51 C32 119.1(3) . . ?
C52 N51 Co 113.2(2) . . ?
C32 N51 Co 125.49(19) . . ?
N51 C52 C53 119.9(3) . . ?
N54 C53 C58 122.9(3) . . ?
N54 C53 C52 115.3(3) . . ?
C58 C53 C52 121.7(3) . . ?
C55 N54 C53 118.2(3) . . ?
C55 N54 Co 127.6(2) . . ?
C53 N54 Co 114.2(2) . . ?
N54 C55 C56 121.6(3) . . ?
C57 C56 C55 120.4(3) . . ?
C56 C57 C58 119.2(3) . . ?
C53 C58 C57 117.6(4) . . ?
C42 N59 Co 104.25(18) . . ?
C62 C61 C69 120.2(3) . . ?
C62 C61 C71 118.5(3) . . ?
C69 C61 C71 121.3(3) . . ?
C61 C62 N81 121.6(4) . . ?
C61 C62 C63 119.9(3) . . ?
N81 C62 C63 118.4(4) . . ?
C64 C63 C62 120.5(4) . . ?
C63 C64 C70 121.7(4) . . ?
C66 C65 C70 120.7(4) . . ?
C65 C66 C67 120.4(3) . . ?
C68 C67 C66 120.6(4) . . ?
C67 C68 C69 121.4(4) . . ?
C68 C69 C61 122.8(3) . . ?
C68 C69 C70 117.8(3) . . ?
C61 C69 C70 119.5(3) . . ?
C64 C70 C65 122.7(4) . . ?
C64 C70 C69 118.2(3) . . ?
C65 C70 C69 119.1(4) . . ?
C72 C71 C79 119.3(3) . . ?
C72 C71 C61 120.5(3) . . ?
C79 C71 C61 120.1(3) . . ?
C71 C72 N82 121.2(3) . . ?
C71 C72 C73 120.4(3) . . ?
N82 C72 C73 118.2(3) . . ?
C74 C73 C72 120.3(4) . . ?
C73 C74 C80 122.0(3) . . ?
C76 C75 C80 121.3(5) . . ?
C75 C76 C77 120.4(4) . . ?
C78 C77 C76 120.8(6) . . ?
C77 C78 C79 120.5(5) . . ?
C78 C79 C80 118.6(4) . . ?
C78 C79 C71 121.5(4) . . ?
C80 C79 C71 119.9(4) . . ?
C74 C80 C79 117.9(3) . . ?
C74 C80 C75 123.8(4) . . ?
C79 C80 C75 118.3(4) . . ?
N54 Co N24 81.52(10) . . ?
N54 Co N21 107.09(10) . . ?
N24 Co N21 76.29(10) . . ?
N54 Co N51 76.71(10) . . ?
N24 Co N51 106.16(10) . . ?
N21 Co N51 175.87(10) . . ?
N54 Co N59 161.52(10) . . ?
N24 Co N59 94.10(10) . . ?
N21 Co N59 89.09(10) . . ?
N51 Co N59 87.42(10) . . ?
N54 Co N29 91.67(10) . . ?
N24 Co N29 162.69(9) . . ?
N21 Co N29 90.71(10) . . ?
N51 Co N29 87.53(11) . . ?
N59 Co N29 97.12(10) . . ?
O14 Cl1 O11 109.94(16) . . ?
O14 Cl1 O12 110.07(15) . . ?
O11 Cl1 O12 109.57(15) . . ?
O14 Cl1 O13 110.17(17) . . ?
O11 Cl1 O13 108.49(16) . . ?
O12 Cl1 O13 108.57(16) . . ?
O23 Cl2 O21 109.87(17) . . ?
O23 Cl2 O24 110.9(3) . . ?
O21 Cl2 O24 108.5(2) . . ?
O23 Cl2 O22 111.1(2) . . ?
O21 Cl2 O22 108.62(18) . . ?
O24 Cl2 O22 107.8(3) . . ?
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 C2 1.377(4) . ?
C1 C9 1.431(4) . ?
C1 C11 1.489(4) . ?
C2 C3 1.422(4) . ?
C2 N21 1.430(4) . ?
C3 C4 1.362(5) . ?
C4 C10 1.417(5) . ?
C5 C6 1.355(5) . ?
C5 C10 1.412(5) . ?
C6 C7 1.403(5) . ?
C7 C8 1.371(4) . ?
C8 C9 1.405(5) . ?
C9 C10 1.436(4) . ?
C11 C12 1.366(4) . ?
C11 C19 1.442(4) . ?
C12 C13 1.423(4) . ?
C12 N29 1.430(4) . ?
C13 C14 1.354(5) . ?
C14 C20 1.411(5) . ?
C15 C16 1.359(5) . ?
C15 C20 1.422(4) . ?
C16 C17 1.405(5) . ?
C17 C18 1.366(4) . ?
C18 C19 1.411(4) . ?
C19 C20 1.419(4) . ?
N21 C22 1.274(4) . ?
N21 Co 2.167(2) . ?
C22 C23 1.471(4) . ?
C23 N24 1.353(4) . ?
C23 C28 1.384(5) . ?
N24 C25 1.324(4) . ?
N24 Co 2.139(3) . ?
C25 C26 1.384(5) . ?
C26 C27 1.379(5) . ?
C27 C28 1.380(5) . ?
N29 Co 2.238(3) . ?
C31 C32 1.376(4) . ?
C31 C39 1.436(4) . ?
C31 C41 1.494(4) . ?
C32 C33 1.412(5) . ?
C32 N51 1.433(4) . ?
C33 C34 1.366(5) . ?
C34 C40 1.418(5) . ?
C35 C36 1.364(5) . ?
C35 C40 1.423(5) . ?
C36 C37 1.408(5) . ?
C37 C38 1.369(4) . ?
C38 C39 1.418(5) . ?
C39 C40 1.415(5) . ?
C41 C42 1.379(4) . ?
C41 C49 1.425(4) . ?
C42 C43 1.407(4) . ?
C42 N59 1.433(4) . ?
C43 C44 1.357(5) . ?
C44 C50 1.422(5) . ?
C45 C46 1.356(5) . ?
C45 C50 1.418(5) . ?
C46 C47 1.400(6) . ?
C47 C48 1.376(5) . ?
C48 C49 1.419(4) . ?
C49 C50 1.420(5) . ?
N51 C52 1.279(4) . ?
N51 Co 2.168(3) . ?
C52 C53 1.450(5) . ?
C53 N54 1.352(4) . ?
C53 C58 1.390(5) . ?
N54 C55 1.329(4) . ?
N54 Co 2.136(2) . ?
C55 C56 1.393(5) . ?
C56 C57 1.348(6) . ?
C57 C58 1.395(6) . ?
N59 Co 2.192(3) . ?
C61 C62 1.374(5) . ?
C61 C69 1.426(4) . ?
C61 C71 1.492(5) . ?
C62 N81 1.394(5) . ?
C62 C63 1.426(6) . ?
C63 C64 1.355(6) . ?
C64 C70 1.413(6) . ?
C65 C66 1.360(7) . ?
C65 C70 1.421(5) . ?
C66 C67 1.396(6) . ?
C67 C68 1.364(5) . ?
C68 C69 1.414(5) . ?
C69 C70 1.429(5) . ?
C71 C72 1.374(5) . ?
C71 C79 1.431(4) . ?
C72 N82 1.407(4) . ?
C72 C73 1.419(5) . ?
C73 C74 1.351(5) . ?
C74 C80 1.409(6) . ?
C75 C76 1.334(9) . ?
C75 C80 1.435(6) . ?
C76 C77 1.395(10) . ?
C77 C78 1.379(6) . ?
C78 C79 1.403(6) . ?
C79 C80 1.425(6) . ?
Cl1 O14 1.427(2) . ?
Cl1 O11 1.437(3) . ?
Cl1 O12 1.438(2) . ?
Cl1 O13 1.447(3) . ?
Cl2 O23 1.421(3) . ?
Cl2 O21 1.423(3) . ?
Cl2 O24 1.428(4) . ?
Cl2 O22 1.437(3) . ?
O91 C92 1.345(6) . ?
O96 C97 1.41(2) . ?
