#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:03:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179090 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/52/4305212.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_4305212
loop_
_publ_author_name
'Sovan Roy'
'Ashis K. Patra'
'Shanta Dhar'
'Akhil R. Chakravarty'
_publ_contact_author_address
;Department of Inorganic and Physical Chemistry 
Indian Institute of Science
Bangalore 560 012. INDIA
;
_publ_contact_author_email       arc@ipc.iisc.ernet.in
_publ_contact_author_fax         91-080-23600683
_publ_contact_author_name        'Prof. A. R. Chakravarty'
_publ_contact_author_phone       91-080-22932533
_publ_section_title
;
Photosensitizer in a Molecular Bowl and its Effect on the DNA-Binding and
-Cleavage Activity of 3d-Metal Scorpionates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5625
_journal_page_last               5633
_journal_paper_doi               10.1021/ic702508r
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C45 H40 B Cl Co N10 O5'
_chemical_formula_sum            'C45 H40 B Cl Co N10 O5'
_chemical_formula_weight         906.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 101.0140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1054(16)
_cell_length_b                   13.4737(10)
_cell_length_c                   14.5452(11)
_cell_measurement_temperature    293(2)
_cell_volume                     4252.4(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart 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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20972
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.8841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7904
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0473
_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)+(0.0574P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                6349
_reflns_number_total             7904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702508r-file002.cif
_cod_data_source_block           Co_TpPh_Dpq
_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_sg_symbol_H-M      'C c'
_cod_database_code               4305212
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'
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
Co1 Co 0.05006(2) 0.63645(3) 0.08775(3) 0.04181(14) Uani 1 1 d . . .
C1 C 0.07371(19) 0.6697(3) -0.1172(3) 0.0488(9) Uani 1 1 d . . .
C2 C 0.0298(2) 0.7519(3) -0.1426(3) 0.0525(10) Uani 1 1 d . . .
C3 C -0.0327(2) 0.7355(4) -0.1512(3) 0.0588(12) Uani 1 1 d . . .
H3 H -0.0469 0.6737 -0.1360 0.071 Uiso 1 1 calc R . .
C4 C -0.0748(3) 0.8113(4) -0.1827(3) 0.0756(14) Uani 1 1 d . . .
H4 H -0.1169 0.7992 -0.1911 0.091 Uiso 1 1 calc R . .
C5 C -0.0539(3) 0.9024(5) -0.2009(4) 0.0879(18) Uani 1 1 d . . .
H5 H -0.0819 0.9536 -0.2187 0.105 Uiso 1 1 calc R . .
C6 C 0.0077(4) 0.9201(4) -0.1934(4) 0.0950(19) Uani 1 1 d . . .
H6 H 0.0214 0.9824 -0.2080 0.114 Uiso 1 1 calc R . .
C7 C 0.0499(3) 0.8447(4) -0.1640(3) 0.0740(14) Uani 1 1 d . . .
H7 H 0.0918 0.8568 -0.1587 0.089 Uiso 1 1 calc R . .
C8 C 0.1159(2) 0.6326(4) -0.1673(3) 0.0626(12) Uani 1 1 d . . .
H8 H 0.1245 0.6568 -0.2233 0.075 Uiso 1 1 calc R . .
C9 C 0.1424(2) 0.5524(4) -0.1168(3) 0.0598(12) Uani 1 1 d . . .
H9 H 0.1731 0.5126 -0.1329 0.072 Uiso 1 1 calc R . .
C10 C -0.00234(18) 0.4250(3) 0.1411(3) 0.0468(9) Uani 1 1 d . . .
C11 C -0.04296(17) 0.4615(3) 0.2020(3) 0.0463(9) Uani 1 1 d . . .
C12 C -0.0195(2) 0.5241(3) 0.2752(3) 0.0569(11) Uani 1 1 d . . .
H12 H 0.0214 0.5445 0.2837 0.068 Uiso 1 1 calc R . .
C13 C -0.0561(3) 0.5567(4) 0.3361(4) 0.0754(14) Uani 1 1 d . . .
H13 H -0.0399 0.5987 0.3854 0.090 Uiso 1 1 calc R . .
C14 C -0.1168(3) 0.5267(4) 0.3232(4) 0.0844(16) Uani 1 1 d . . .
H14 H -0.1416 0.5479 0.3643 0.101 Uiso 1 1 calc R . .
C15 C -0.1406(2) 0.4655(4) 0.2497(4) 0.0786(15) Uani 1 1 d . . .
H15 H -0.1819 0.4469 0.2399 0.094 Uiso 1 1 calc R . .
C16 C -0.10376(19) 0.4319(3) 0.1907(3) 0.0617(11) Uani 1 1 d . . .
H16 H -0.1198 0.3886 0.1424 0.074 Uiso 1 1 calc R . .
C17 C 0.0070(2) 0.3263(3) 0.1137(3) 0.0563(11) Uani 1 1 d . . .
H17 H -0.0152 0.2701 0.1242 0.068 Uiso 1 1 calc R . .
C18 C 0.0553(2) 0.3315(3) 0.0690(3) 0.0584(12) Uani 1 1 d . . .
H18 H 0.0722 0.2776 0.0430 0.070 Uiso 1 1 calc R . .
C19 C 0.18204(18) 0.6449(3) 0.2317(3) 0.0475(9) Uani 1 1 d . . .
C20 C 0.16775(18) 0.7309(3) 0.2857(3) 0.0498(9) Uani 1 1 d . . .
C21 C 0.1118(2) 0.7419(3) 0.3131(3) 0.0587(12) Uani 1 1 d . . .
H21 H 0.0820 0.6927 0.2985 0.070 Uiso 1 1 calc R . .
C22 C 0.0991(3) 0.8254(4) 0.3624(4) 0.0794(15) Uani 1 1 d . . .
H22 H 0.0613 0.8318 0.3809 0.095 Uiso 1 1 calc R . .
C23 C 0.1427(3) 0.8978(4) 0.3832(4) 0.0848(17) Uani 1 1 d . . .
H23 H 0.1346 0.9536 0.4165 0.102 Uiso 1 1 calc R . .
C24 C 0.1985(3) 0.8890(4) 0.3553(4) 0.0846(16) Uani 1 1 d . . .
H24 H 0.2273 0.9400 0.3675 0.102 Uiso 1 1 calc R . .
C25 C 0.2117(2) 0.8059(3) 0.3098(3) 0.0670(12) Uani 1 1 d . . .
H25 H 0.2505 0.7988 0.2945 0.080 Uiso 1 1 calc R . .
C26 C 0.23575(19) 0.5887(3) 0.2432(3) 0.0565(10) Uani 1 1 d . . .
H26 H 0.2716 0.5980 0.2876 0.068 Uiso 1 1 calc R . .
C27 C 0.22498(19) 0.5179(3) 0.1764(3) 0.0583(11) Uani 1 1 d . . .
H27 H 0.2530 0.4694 0.1664 0.070 Uiso 1 1 calc R . .
C28 C -0.09240(19) 0.6206(3) 0.0391(3) 0.0533(10) Uani 1 1 d . . .
H28 H -0.0864 0.5523 0.0376 0.064 Uiso 1 1 calc R . .
C29 C -0.1526(2) 0.6558(3) 0.0193(3) 0.0646(12) Uani 1 1 d . . .
H29 H -0.1857 0.6120 0.0062 0.078 Uiso 1 1 calc R . .
C30 C -0.16209(19) 0.7545(3) 0.0195(3) 0.0637(12) Uani 1 1 d . . .
H30 H -0.2020 0.7797 0.0069 0.076 Uiso 1 1 calc R . .
C31 C -0.11140(19) 0.8193(3) 0.0388(3) 0.0515(10) Uani 1 1 d . . .
C32 C -0.1168(2) 0.9271(3) 0.0371(3) 0.0544(10) Uani 1 1 d . . .
C33 C -0.1774(3) 1.0641(4) 0.0202(4) 0.0802(16) Uani 1 1 d . . .
H33 H -0.2158 1.0949 0.0102 0.096 Uiso 1 1 calc R . .
C34 C -0.1254(3) 1.1228(4) 0.0360(4) 0.0830(16) Uani 1 1 d . . .
H34 H -0.1305 1.1913 0.0353 0.100 Uiso 1 1 calc R . .
C35 C -0.0647(2) 0.9868(3) 0.0535(3) 0.0527(10) Uani 1 1 d . . .
C36 C -0.0034(2) 0.9423(3) 0.0717(3) 0.0481(10) Uani 1 1 d . . .
C37 C 0.0509(3) 0.9965(3) 0.0837(4) 0.0634(10) Uani 1 1 d . . .
H37 H 0.0496 1.0655 0.0834 0.076 Uiso 1 1 calc R . .
C38 C 0.1059(2) 0.9484(4) 0.0960(4) 0.0648(14) Uani 1 1 d . . .
H38 H 0.1426 0.9840 0.1045 0.078 Uiso 1 1 calc R . .
C39 C 0.1065(2) 0.8441(3) 0.0957(3) 0.0505(11) Uani 1 1 d . . .
H39 H 0.1441 0.8113 0.1011 0.061 Uiso 1 1 calc R . .
C40 C 0.0013(2) 0.8386(3) 0.0739(3) 0.0424(9) Uani 1 1 d . . .
C41 C -0.05271(17) 0.7773(3) 0.0588(2) 0.0419(8) Uani 1 1 d . . .
C42 C 0.2072(7) 0.1866(11) 0.1521(14) 0.258(9) Uani 1 1 d . . .
C43 C 0.2474(8) 0.2276(11) 0.2301(12) 0.236(7) Uani 1 1 d . . .
C44 C 0.3416(7) 0.3173(13) 0.2932(8) 0.226(7) Uani 1 1 d . . .
C45 C 0.4049(7) 0.3239(7) 0.2904(8) 0.168(4) Uani 1 1 d . . .
B1 B 0.1337(2) 0.4691(3) 0.0407(4) 0.0532(12) Uani 1 1 d . . .
H1 H 0.1600 0.4155 0.0250 0.064 Uiso 1 1 calc R . .
N1 N 0.07424(15) 0.6143(2) -0.0400(2) 0.0469(7) Uani 1 1 d . . .
N2 N 0.11721(15) 0.5406(2) -0.0414(2) 0.0513(8) Uani 1 1 d . . .
N3 N 0.03825(15) 0.4843(2) 0.1107(2) 0.0472(8) Uani 1 1 d . . .
N4 N 0.07528(15) 0.4262(2) 0.0674(2) 0.0496(8) Uani 1 1 d . . .
N5 N 0.14055(14) 0.6082(2) 0.1597(2) 0.0450(7) Uani 1 1 d . . .
N6 N 0.16790(15) 0.5283(2) 0.1270(2) 0.0485(8) Uani 1 1 d . . .
N7 N -0.04372(14) 0.6773(2) 0.0596(2) 0.0418(7) Uani 1 1 d . . .
N8 N 0.05626(17) 0.7915(2) 0.0881(3) 0.0421(7) Uani 1 1 d . . .
N9 N -0.17528(17) 0.9674(3) 0.0185(3) 0.0722(11) Uani 1 1 d . . .
N10 N -0.06824(18) 1.0869(3) 0.0524(3) 0.0699(11) Uani 1 1 d . . .
O1 O 0.2053(2) 0.8491(5) -0.0605(4) 0.166(3) Uani 1 1 d . . .
O2 O 0.3117(2) 0.8589(4) -0.0203(3) 0.1227(16) Uani 1 1 d . . .
O3 O 0.2465(2) 0.9482(4) 0.0534(4) 0.148(2) Uani 1 1 d . . .
O4 O 0.2583(3) 0.7880(4) 0.0765(5) 0.178(3) Uani 1 1 d . . .
O5 O 0.3003(4) 0.2803(5) 0.2206(5) 0.171(2) Uani 1 1 d . . .
Cl1 Cl 0.25485(5) 0.85781(9) 0.00949(9) 0.0709(3) Uani 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'
B B 0.0013 0.0007 '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
N1 Co1 N8 96.87(13) . . ?
N1 Co1 N3 93.63(12) . . ?
N8 Co1 N3 169.48(13) . . ?
N1 Co1 N5 92.11(12) . . ?
N8 Co1 N5 97.08(14) . . ?
N3 Co1 N5 83.11(12) . . ?
N1 Co1 N7 106.20(12) . . ?
N8 Co1 N7 78.54(13) . . ?
N3 Co1 N7 97.95(12) . . ?
N5 Co1 N7 161.51(11) . . ?
N1 C1 C8 109.9(4) . . ?
N1 C1 C2 121.8(3) . . ?
C8 C1 C2 128.2(4) . . ?
C7 C2 C3 118.9(5) . . ?
C7 C2 C1 120.9(4) . . ?
C3 C2 C1 120.1(4) . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.4(5) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C1 105.3(4) . . ?
C9 C8 H8 127.3 . . ?
C1 C8 H8 127.3 . . ?
N2 C9 C8 109.5(4) . . ?
N2 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
N3 C10 C17 109.0(4) . . ?
N3 C10 C11 121.8(3) . . ?
C17 C10 C11 128.8(4) . . ?
C12 C11 C16 118.8(4) . . ?
C12 C11 C10 119.3(3) . . ?
C16 C11 C10 121.8(4) . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18 C17 C10 104.9(4) . . ?
C18 C17 H17 127.6 . . ?
C10 C17 H17 127.6 . . ?
N4 C18 C17 110.3(4) . . ?
N4 C18 H18 124.8 . . ?
C17 C18 H18 124.8 . . ?
N5 C19 C26 109.4(4) . . ?
N5 C19 C20 121.4(3) . . ?
C26 C19 C20 129.2(4) . . ?
C21 C20 C25 117.9(4) . . ?
C21 C20 C19 122.5(4) . . ?
C25 C20 C19 119.6(4) . . ?
C20 C21 C22 121.1(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 120.9(5) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C27 C26 C19 105.6(4) . . ?
C27 C26 H26 127.2 . . ?
C19 C26 H26 127.2 . . ?
N6 C27 C26 109.4(4) . . ?
N6 C27 H27 125.3 . . ?
C26 C27 H27 125.3 . . ?
N7 C28 C29 124.1(4) . . ?
N7 C28 H28 117.9 . . ?
C29 C28 H28 117.9 . . ?
C30 C29 C28 118.7(4) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 119.7(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C41 C31 C30 117.6(4) . . ?
C41 C31 C32 118.6(4) . . ?
C30 C31 C32 123.8(4) . . ?
N9 C32 C35 121.4(4) . . ?
N9 C32 C31 117.7(4) . . ?
C35 C32 C31 120.8(4) . . ?
N9 C33 C34 123.0(4) . . ?
N9 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
N10 C34 C33 123.7(4) . . ?
N10 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
N10 C35 C32 122.2(4) . . ?
N10 C35 C36 117.5(4) . . ?
C32 C35 C36 120.3(3) . . ?
C37 C36 C40 117.7(4) . . ?
C37 C36 C35 123.9(4) . . ?
C40 C36 C35 118.4(4) . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 118.9(4) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
N8 C39 C38 122.4(4) . . ?
N8 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
N8 C40 C36 122.1(4) . . ?
N8 C40 C41 116.8(4) . . ?
C36 C40 C41 121.1(4) . . ?
N7 C41 C31 122.2(3) . . ?
N7 C41 C40 117.0(3) . . ?
C31 C41 C40 120.8(3) . . ?
O5 C43 C42 121.9(14) . . ?
O5 C44 C45 121.8(11) . . ?
N2 B1 N4 110.5(3) . . ?
N2 B1 N6 108.4(3) . . ?
N4 B1 N6 107.0(3) . . ?
N2 B1 H1 110.3 . . ?
N4 B1 H1 110.3 . . ?
N6 B1 H1 110.3 . . ?
C1 N1 N2 106.5(3) . . ?
C1 N1 Co1 135.4(3) . . ?
N2 N1 Co1 114.7(2) . . ?
C9 N2 N1 108.9(4) . . ?
C9 N2 B1 130.3(4) . . ?
N1 N2 B1 120.5(3) . . ?
C10 N3 N4 107.9(3) . . ?
C10 N3 Co1 138.3(3) . . ?
N4 N3 Co1 112.4(2) . . ?
C18 N4 N3 107.8(3) . . ?
C18 N4 B1 130.9(3) . . ?
N3 N4 B1 120.5(3) . . ?
C19 N5 N6 106.2(3) . . ?
C19 N5 Co1 139.5(3) . . ?
N6 N5 Co1 114.3(2) . . ?
C27 N6 N5 109.3(3) . . ?
C27 N6 B1 130.1(3) . . ?
N5 N6 B1 120.4(3) . . ?
C28 N7 C41 117.7(3) . . ?
C28 N7 Co1 128.9(3) . . ?
C41 N7 Co1 113.4(2) . . ?
C39 N8 C40 119.0(3) . . ?
C39 N8 Co1 126.6(3) . . ?
C40 N8 Co1 114.3(3) . . ?
C33 N9 C32 115.1(4) . . ?
C34 N10 C35 114.6(4) . . ?
C44 O5 C43 124.3(12) . . ?
O4 Cl1 O1 114.2(4) . . ?
O4 Cl1 O3 105.7(4) . . ?
O1 Cl1 O3 105.1(4) . . ?
O4 Cl1 O2 107.5(3) . . ?
O1 Cl1 O2 114.4(4) . . ?
O3 Cl1 O2 109.6(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
Co1 N1 2.051(3) . ?
Co1 N8 2.093(3) . ?
Co1 N3 2.102(3) . ?
Co1 N5 2.107(3) . ?
Co1 N7 2.108(3) . ?
C1 N1 1.347(5) . ?
C1 C8 1.382(6) . ?
C1 C2 1.472(6) . ?
C2 C7 1.381(6) . ?
C2 C3 1.383(6) . ?
C3 C4 1.398(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.373(6) . ?
C8 H8 0.9300 . ?
C9 N2 1.331(5) . ?
C9 H9 0.9300 . ?
C10 N3 1.338(5) . ?
C10 C17 1.414(6) . ?
C10 C11 1.462(5) . ?
C11 C12 1.380(6) . ?
C11 C16 1.381(5) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.354(7) . ?
C17 H17 0.9300 . ?
C18 N4 1.352(5) . ?
C18 H18 0.9300 . ?
C19 N5 1.347(5) . ?
C19 C26 1.391(6) . ?
C19 C20 1.467(5) . ?
C20 C21 1.379(6) . ?
C20 C25 1.399(6) . ?
C21 C22 1.391(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.349(6) . ?
C26 H26 0.9300 . ?
C27 N6 1.335(5) . ?
C27 H27 0.9300 . ?
C28 N7 1.307(5) . ?
C28 C29 1.390(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.346(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.406(6) . ?
C30 H30 0.9300 . ?
C31 C41 1.394(5) . ?
C31 C32 1.457(6) . ?
C32 N9 1.380(5) . ?
C32 C35 1.388(6) . ?
C33 N9 1.305(6) . ?
C33 C34 1.379(8) . ?
C33 H33 0.9300 . ?
C34 N10 1.331(6) . ?
C34 H34 0.9300 . ?
C35 N10 1.350(5) . ?
C35 C36 1.460(6) . ?
C36 C37 1.385(6) . ?
C36 C40 1.401(6) . ?
C37 C38 1.361(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.406(6) . ?
C38 H38 0.9300 . ?
C39 N8 1.304(5) . ?
C39 H39 0.9300 . ?
C40 N8 1.352(5) . ?
C40 C41 1.434(5) . ?
C41 N7 1.361(4) . ?
C42 C43 1.41(2) . ?
C43 O5 1.398(14) . ?
C44 O5 1.352(12) . ?
C44 C45 1.411(18) . ?
B1 N2 1.523(6) . ?
B1 N4 1.532(6) . ?
B1 N6 1.556(6) . ?
B1 H1 0.9800 . ?
N1 N2 1.377(4) . ?
N3 N4 1.369(4) . ?
N5 N6 1.364(4) . ?
O1 Cl1 1.350(5) . ?
O2 Cl1 1.406(4) . ?
O3 Cl1 1.403(5) . ?
O4 Cl1 1.346(5) . ?
