#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102379.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_8102379
loop_
_publ_author_name
'Xu-Yang Fan'
'Ke Li'
'Xing-Cai Huang'
'Tao Sun'
'Kai-Tong Wang'
'Rui-Rui Yun'
'Hui-Lu Wu'
_publ_contact_author
;
   Hui-Lu Wu
;
_publ_section_title
;
 Crystal structure of
 4-hydroxycinnamato-[tris(1-methyl-benzimidazol-2-ylmethyl)amine]cobalt(II)
 perchlorate - dimethylformamide - ethanol - methanol (1:1:1:1:0.5),
 [Co(C27H27N7)(C9H7O3)](ClO4) · (CH3)2NCHO · C2H5OH
 · 0.5CH3OH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              59
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C41.5 H49 Cl Co N8 O9.5'
_chemical_formula_weight         906.27
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 125.0670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.9507(6)
_cell_length_b                   15.5637(3)
_cell_length_c                   22.0644(5)
_cell_measurement_reflns_used    8319
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.05
_cell_volume                     8980.4(3)
_computing_cell_refinement       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_collection       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-axis Spider'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35517
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.9147
_exptl_absorpt_correction_T_min  0.8237
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for 
Absorption Correction. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0467
_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)+(0.1005P)²+14.7697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                6775
_reflns_number_total             8319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2468.cff
_cod_data_source_block           g0417
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-11

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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C41.50 H49 Cl Co N8 O9.50'
_cod_database_code               8102379
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'
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
_atom_site_attached_hydrogens
Co Co 0.077845(13) 0.74985(2) 0.058618(19) 0.02383(13) Uani 1 1 d . . . 0
Cl Cl 0.09355(3) 0.26348(5) 0.27585(4) 0.03330(18) Uani 1 1 d . . . 0
O1 O 0.08613(8) 0.71173(13) 0.15050(11) 0.0364(5) Uani 1 1 d . . . 0
O2 O 0.08058(10) 0.84285(15) 0.18389(14) 0.0579(7) Uani 1 1 d . . . 0
O3 O 0.17616(8) 0.50479(16) 0.56217(12) 0.0437(5) Uani 1 1 d . . . 0
H3 H 0.1921 0.4587 0.5693 0.052 Uiso 1 1 calc R . . 0
O4 O 0.14610(10) 0.2648(2) 0.33739(15) 0.0720(9) Uani 1 1 d . . . 0
O5 O 0.06655(10) 0.20262(16) 0.28949(14) 0.0527(6) Uani 1 1 d . . . 0
O6 O 0.07145(11) 0.34669(16) 0.26781(15) 0.0613(7) Uani 1 1 d . . . 0
O7 O 0.08860(10) 0.24127(15) 0.20884(13) 0.0465(6) Uani 1 1 d . . . 0
O8 O 0.22520(10) 0.35721(17) 0.58921(15) 0.0577(7) Uani 1 1 d . . . 0
O9 O 0.0374(3) 0.8971(4) 0.2680(4) 0.0739(17) Uani 0.50 1 d P . . 0
H9 H 0.0416 0.8982 0.2337 0.111 Uiso 0.50 1 calc PR . . 0
O10 O -0.19172(10) 0.9265(2) 0.03323(17) 0.0709(8) Uani 1 1 d . . . 0
H10 H -0.1638 0.9072 0.0435 0.085 Uiso 1 1 calc R A 1 0
N1 N 0.01612(8) 0.82858(15) -0.00572(13) 0.0300(5) Uani 1 1 d . . . 0
N2 N -0.02605(10) 0.92369(16) -0.09735(14) 0.0436(7) Uani 1 1 d . . . 0
N3 N 0.14482(8) 0.81124(14) 0.08967(12) 0.0269(5) Uani 1 1 d . . . 0
N4 N 0.20522(9) 0.83943(15) 0.07174(14) 0.0334(5) Uani 1 1 d . . . 0
N5 N 0.06986(8) 0.62677(14) 0.01900(12) 0.0255(5) Uani 1 1 d . . . 0
N6 N 0.03959(8) 0.53500(14) -0.07480(13) 0.0287(5) Uani 1 1 d . . . 0
N7 N 0.07234(8) 0.76493(14) -0.05179(13) 0.0268(5) Uani 1 1 d . . . 0
N8 N 0.25898(10) 0.34424(18) 0.71214(16) 0.0471(7) Uani 1 1 d . . . 0
C1 C 0.04721(11) 0.84760(18) -0.08478(16) 0.0339(6) Uani 1 1 d . . . 0
H1A H 0.0278 0.8446 -0.1394 0.041 Uiso 1 1 calc R . . 0
H1B H 0.0731 0.8938 -0.0668 0.041 Uiso 1 1 calc R . . 0
C2 C 0.01206(10) 0.86594(17) -0.06286(15) 0.0323(6) Uani 1 1 d . . . 0
C3 C -0.04108(17) 0.9720(2) -0.16395(19) 0.0646(12) Uani 1 1 d . . . 0
H3A H -0.0106 0.9968 -0.1576 0.077 Uiso 1 1 calc R . . 0
H3B H -0.0646 1.0181 -0.1720 0.077 Uiso 1 1 calc R . . 0
H3C H -0.0581 0.9333 -0.2068 0.077 Uiso 1 1 calc R . . 0
C4 C -0.04926(11) 0.9247(2) -0.06014(18) 0.0442(8) Uani 1 1 d . . . 0
C5 C -0.09059(13) 0.9717(2) -0.0721(2) 0.0635(13) Uani 1 1 d . . . 0
H5 H -0.1077 1.0131 -0.1105 0.076 Uiso 1 1 calc R . . 0
C6 C -0.10517(13) 0.9556(3) -0.0264(3) 0.0683(14) Uani 1 1 d . . . 0
H6 H -0.1333 0.9863 -0.0331 0.082 Uiso 1 1 calc R . . 0
C7 C -0.07977(14) 0.8948(3) 0.0305(3) 0.0637(12) Uani 1 1 d . . . 0
H7 H -0.0913 0.8849 0.0612 0.076 Uiso 1 1 calc R . . 0
C8 C -0.03809(12) 0.8482(2) 0.0434(2) 0.0459(8) Uani 1 1 d . . . 0
H8 H -0.0208 0.8074 0.0824 0.055 Uiso 1 1 calc R . . 0
C9 C -0.02314(10) 0.86406(18) -0.00307(17) 0.0358(7) Uani 1 1 d . . . 0
C10 C 0.12538(11) 0.76328(19) -0.03020(16) 0.0320(6) Uani 1 1 d . . . 0
H10A H 0.1277 0.7938 -0.0675 0.038 Uiso 1 1 calc R . . 0
H10B H 0.1368 0.7032 -0.0268 0.038 Uiso 1 1 calc R . . 0
C11 C 0.15823(10) 0.80664(17) 0.04343(15) 0.0288(6) Uani 1 1 d . . . 0
C12 C 0.23233(12) 0.8454(2) 0.0366(2) 0.0487(8) Uani 1 1 d . . . 0
H12A H 0.2124 0.8164 -0.0115 0.058 Uiso 1 1 calc R . . 0
H12B H 0.2659 0.8178 0.0683 0.058 Uiso 1 1 calc R . . 0
H12C H 0.2369 0.9059 0.0295 0.058 Uiso 1 1 calc R . . 0
C13 C 0.22467(10) 0.86526(18) 0.14353(17) 0.0350(7) Uani 1 1 d . . . 0
C14 C 0.27248(11) 0.8977(2) 0.2000(2) 0.0477(8) Uani 1 1 d . . . 0
H14 H 0.2986 0.9080 0.1928 0.057 Uiso 1 1 calc R . . 0
C15 C 0.27956(13) 0.9138(2) 0.2660(2) 0.0530(9) Uani 1 1 d . . . 0
H15 H 0.3119 0.9345 0.3062 0.064 Uiso 1 1 calc R . . 0
C16 C 0.24121(13) 0.9011(2) 0.27652(19) 0.0500(9) Uani 1 1 d . . . 0
H16 H 0.2476 0.9151 0.3230 0.060 Uiso 1 1 calc R . . 0
C17 C 0.19380(12) 0.86855(19) 0.22087(16) 0.0386(7) Uani 1 1 d . . . 0
H17 H 0.1676 0.8599 0.2282 0.046 Uiso 1 1 calc R . . 0
C18 C 0.18653(10) 0.84929(17) 0.15443(15) 0.0313(6) Uani 1 1 d . . . 0
C19 C 0.04198(10) 0.69247(17) -0.09987(15) 0.0295(6) Uani 1 1 d . . . 0
H19A H 0.0522 0.6786 -0.1334 0.035 Uiso 1 1 calc R . . 0
H19B H 0.0052 0.7075 -0.1304 0.035 Uiso 1 1 calc R . . 0
C20 C 0.05134(9) 0.61731(16) -0.05178(15) 0.0262(5) Uani 1 1 d . . . 0
C21 C 0.01722(11) 0.5029(2) -0.14960(16) 0.0375(7) Uani 1 1 d . . . 0
H21A H 0.0087 0.5514 -0.1832 0.045 Uiso 1 1 calc R . . 0
H21B H -0.0139 0.4703 -0.1662 0.045 Uiso 1 1 calc R . . 0
H21C H 0.0418 0.4654 -0.1497 0.045 Uiso 1 1 calc R . . 0
C22 C 0.05075(9) 0.48664(17) -0.01467(15) 0.0285(6) Uani 1 1 d . . . 0
C23 C 0.04582(10) 0.39898(18) -0.00656(18) 0.0360(7) Uani 1 1 d . . . 0
H23 H 0.0324 0.3602 -0.0469 0.043 Uiso 1 1 calc R . . 0
C24 C 0.06133(11) 0.37146(18) 0.06248(18) 0.0380(7) Uani 1 1 d . . . 0
H24 H 0.0588 0.3122 0.0701 0.046 Uiso 1 1 calc R . . 0
C25 C 0.08080(10) 0.42846(19) 0.12204(17) 0.0355(6) Uani 1 1 d . . . 0
H25 H 0.0910 0.4069 0.1690 0.043 Uiso 1 1 calc R . . 0
C26 C 0.08548(10) 0.51558(18) 0.11416(16) 0.0306(6) Uani 1 1 d . . . 0
H26 H 0.0987 0.5541 0.1546 0.037 Uiso 1 1 calc R . . 0
C27 C 0.06989(9) 0.54422(17) 0.04409(15) 0.0269(6) Uani 1 1 d . . . 0
C28 C 0.08816(11) 0.76466(19) 0.19585(17) 0.0354(7) Uani 1 1 d . . . 0
C29 C 0.10188(13) 0.7320(2) 0.26790(18) 0.0416(7) Uani 1 1 d . . . 0
H29 H 0.1026 0.7717 0.3012 0.050 Uiso 1 1 calc R . . 0
C30 C 0.11322(11) 0.6512(2) 0.28907(17) 0.0383(7) Uani 1 1 d . . . 0
H30 H 0.1113 0.6126 0.2542 0.046 Uiso 1 1 calc R . . 0
C31 C 0.12849(11) 0.6136(2) 0.35997(17) 0.0381(7) Uani 1 1 d . . . 0
C32 C 0.14112(12) 0.5275(2) 0.37319(17) 0.0394(7) Uani 1 1 d . . . 0
H32 H 0.1384 0.4934 0.3353 0.047 Uiso 1 1 calc R . . 0
C33 C 0.15775(11) 0.4897(2) 0.44047(17) 0.0385(7) Uani 1 1 d . . . 0
H33 H 0.1671 0.4307 0.4487 0.046 Uiso 1 1 calc R . . 0
C34 C 0.16074(10) 0.5380(2) 0.49564(16) 0.0359(7) Uani 1 1 d . . . 0
C35 C 0.14678(11) 0.6240(2) 0.48265(17) 0.0395(7) Uani 1 1 d . . . 0
H35 H 0.1481 0.6575 0.5197 0.047 Uiso 1 1 calc R . . 0
C36 C 0.13100(12) 0.6611(2) 0.41563(17) 0.0395(7) Uani 1 1 d . . . 0
H36 H 0.1217 0.7200 0.4073 0.047 Uiso 1 1 calc R . . 0
C37 C 0.30420(15) 0.3238(3) 0.7861(2) 0.0726(12) Uani 1 1 d . . . 0
H37A H 0.3324 0.3073 0.7827 0.087 Uiso 1 1 calc R . . 0
H37B H 0.2963 0.2761 0.8070 0.087 Uiso 1 1 calc R . . 0
H37C H 0.3142 0.3743 0.8182 0.087 Uiso 1 1 calc R . . 0
C38 C 0.21245(14) 0.3637(2) 0.7064(2) 0.0517(9) Uani 1 1 d . . . 0
H38A H 0.1844 0.3725 0.6543 0.062 Uiso 1 1 calc R . . 0
H38B H 0.2174 0.4160 0.7346 0.062 Uiso 1 1 calc R . . 0
H38C H 0.2041 0.3157 0.7265 0.062 Uiso 1 1 calc R . . 0
C39 C 0.26086(14) 0.3415(2) 0.6542(2) 0.0512(9) Uani 1 1 d . . . 0
H39 H 0.2927 0.3261 0.6630 0.061 Uiso 1 1 calc R . . 0
C40 C 0.0000 0.8455(5) 0.2500 0.083(2) Uani 1 2 d S . . 3
C41 C -0.1475(2) 1.0092(5) 0.1407(4) 0.057(2) Uani 0.50 1 d P B 1 0
H41A H -0.1139 0.9838 0.1607 0.069 Uiso 0.50 1 calc PR B 1 0
H41B H -0.1491 1.0288 0.1816 0.069 Uiso 0.50 1 calc PR B 1 0
H41C H -0.1530 1.0581 0.1090 0.069 Uiso 0.50 1 calc PR B 1 0
C42 C -0.18737(18) 0.9446(4) 0.0972(3) 0.0271(11) Uani 0.50 1 d P B 1 0
H42A H -0.1788 0.8914 0.1268 0.032 Uiso 0.50 1 calc PR B 1 0
H42B H -0.2205 0.9662 0.0851 0.032 Uiso 0.50 1 calc PR B 1 0
C41' C -0.2318(2) 0.8497(5) -0.0801(4) 0.0449(16) Uani 0.50 1 d P B 2 0
H41D H -0.2423 0.9037 -0.1079 0.054 Uiso 0.50 1 calc PR B 2 0
H41E H -0.2574 0.8053 -0.1098 0.054 Uiso 0.50 1 calc PR B 2 0
H41F H -0.1987 0.8317 -0.0689 0.054 Uiso 0.50 1 calc PR B 2 0
C42' C -0.22746(16) 0.8621(3) -0.0113(3) 0.0233(10) Uani 0.50 1 d P B 2 0
H42C H -0.2613 0.8782 -0.0229 0.028 Uiso 0.50 1 calc PR B 2 0
H42D H -0.2169 0.8074 0.0166 0.028 Uiso 0.50 1 calc PR B 2 0
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
O1 Co N1 113.49(9) . . ?
O1 Co N5 93.84(9) . . ?
N1 Co N5 115.30(8) . . ?
O1 Co N3 107.17(9) . . ?
N1 Co N3 110.76(9) . . ?
N5 Co N3 114.99(9) . . ?
O1 Co N7 167.90(8) . . ?
N1 Co N7 75.70(9) . . ?
N5 Co N7 74.68(8) . . ?
N3 Co N7 75.19(8) . . ?
O5 Cl O4 109.38(18) . . ?
O5 Cl O7 109.60(15) . . ?
O4 Cl O7 110.86(17) . . ?
O5 Cl O6 108.13(16) . . ?
O4 Cl O6 109.29(19) . . ?
O7 Cl O6 109.53(15) . . ?
C28 O1 Co 122.0(2) . . ?
C34 O3 H3 109.5 . . ?
C40 O9 H9 109.5 . . ?
C42 O10 C42' 115.3(4) . . ?
C42 O10 H10 109.5 . . ?
C42' O10 H10 104.2 . . ?
C2 N1 C9 105.4(2) . . ?
C2 N1 Co 116.82(19) . . ?
C9 N1 Co 137.3(2) . . ?
C2 N2 C4 106.9(3) . . ?
C2 N2 C3 125.4(3) . . ?
C4 N2 C3 127.6(3) . . ?
C11 N3 C18 105.7(2) . . ?
C11 N3 Co 116.99(17) . . ?
C18 N3 Co 136.61(19) . . ?
C11 N4 C13 106.7(2) . . ?
C11 N4 C12 128.2(3) . . ?
C13 N4 C12 125.1(3) . . ?
C20 N5 C27 105.3(2) . . ?
C20 N5 Co 117.84(17) . . ?
C27 N5 Co 135.60(18) . . ?
C20 N6 C22 107.0(2) . . ?
C20 N6 C21 126.9(2) . . ?
C22 N6 C21 126.0(2) . . ?
C19 N7 C1 111.6(2) . . ?
C19 N7 C10 112.3(2) . . ?
C1 N7 C10 112.0(2) . . ?
C19 N7 Co 107.28(16) . . ?
C1 N7 Co 107.16(17) . . ?
C10 N7 Co 106.01(16) . . ?
C39 N8 C38 122.6(3) . . ?
C39 N8 C37 120.7(3) . . ?
C38 N8 C37 116.6(3) . . ?
N7 C1 C2 107.9(2) . . ?
N7 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N7 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 N2 113.2(3) . . ?
N1 C2 C1 123.2(2) . . ?
N2 C2 C1 123.6(3) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C5 131.6(4) . . ?
N2 C4 C9 106.2(3) . . ?
C5 C4 C9 122.2(4) . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 117.0(4) . . ?
C9 C8 H8 121.5 . . ?
C7 C8 H8 121.5 . . ?
C8 C9 C4 120.4(3) . . ?
C8 C9 N1 131.3(3) . . ?
C4 C9 N1 108.2(3) . . ?
N7 C10 C11 107.6(2) . . ?
N7 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
N7 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
N3 C11 N4 113.0(2) . . ?
N3 C11 C10 121.9(2) . . ?
N4 C11 C10 124.9(3) . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C18 106.4(2) . . ?
N4 C13 C14 131.7(3) . . ?
C18 C13 C14 121.8(3) . . ?
C15 C14 C13 116.4(3) . . ?
C15 C14 H14 121.8 . . ?
C13 C14 H14 121.8 . . ?
C14 C15 C16 122.2(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C17 121.7(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 116.9(3) . . ?
C18 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
C17 C18 C13 121.0(3) . . ?
C17 C18 N3 130.8(3) . . ?
C13 C18 N3 108.2(3) . . ?
N7 C19 C20 108.0(2) . . ?
N7 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
N7 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
N5 C20 N6 112.9(2) . . ?
N5 C20 C19 121.6(2) . . ?
N6 C20 C19 125.4(2) . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C27 106.0(2) . . ?
N6 C22 C23 132.0(3) . . ?
C27 C22 C23 122.0(3) . . ?
C24 C23 C22 116.9(3) . . ?
C24 C23 H23 121.6 . . ?
C22 C23 H23 121.6 . . ?
C23 C24 C25 121.8(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 117.1(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 H26 121.5 . . ?
C22 C27 C26 120.7(2) . . ?
C22 C27 N5 108.8(2) . . ?
C26 C27 N5 130.5(3) . . ?
O2 C28 O1 123.7(3) . . ?
O2 C28 C29 117.9(3) . . ?
O1 C28 C29 118.4(3) . . ?
C30 C29 C28 124.2(3) . . ?
C30 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
C29 C30 C31 127.9(3) . . ?
C29 C30 H30 116.1 . . ?
C31 C30 H30 116.1 . . ?
C32 C31 C36 117.7(3) . . ?
C32 C31 C30 119.3(3) . . ?
C36 C31 C30 122.9(3) . . ?
C31 C32 C33 121.6(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
O3 C34 C33 122.8(3) . . ?
O3 C34 C35 117.8(3) . . ?
C33 C34 C35 119.4(3) . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 121.4(3) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
N8 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O8 C39 N8 126.4(3) . . ?
O8 C39 H39 116.8 . . ?
N8 C39 H39 116.8 . . ?
O9 C40 O9 103.7(8) . 2 ?
O10 C42 C41 110.7(5) . . ?
O10 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C42' C41' H41D 109.5 . . ?
C42' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C42' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
O10 C42' C41' 112.0(4) . . ?
O10 C42' H42C 109.2 . . ?
C41' C42' H42C 109.2 . . ?
O10 C42' H42D 109.2 . . ?
C41' C42' H42D 109.2 . . ?
H42C C42' H42D 107.9 . . ?
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
Co O1 1.979(2) . ?
Co N1 2.047(2) . ?
Co N5 2.060(2) . ?
Co N3 2.068(2) . ?
Co N7 2.351(2) . ?
Cl O5 1.425(2) . ?
Cl O4 1.430(3) . ?
Cl O7 1.436(2) . ?
Cl O6 1.436(3) . ?
O1 C28 1.269(4) . ?
O2 C28 1.239(4) . ?
O3 C34 1.354(4) . ?
O3 H3 0.8400 . ?
O8 C39 1.239(4) . ?
O9 C40 1.299(7) . ?
O9 H9 0.8400 . ?
O10 C42 1.366(6) . ?
O10 C42' 1.408(5) . ?
O10 H10 0.8400 . ?
N1 C2 1.325(4) . ?
N1 C9 1.402(4) . ?
N2 C2 1.344(4) . ?
N2 C4 1.387(5) . ?
N2 C3 1.464(5) . ?
N3 C11 1.316(4) . ?
N3 C18 1.407(3) . ?
N4 C11 1.352(3) . ?
N4 C13 1.388(4) . ?
N4 C12 1.459(4) . ?
N5 C20 1.322(3) . ?
N5 C27 1.399(3) . ?
N6 C20 1.349(3) . ?
N6 C22 1.382(4) . ?
N6 C21 1.459(4) . ?
N7 C19 1.468(3) . ?
N7 C1 1.469(3) . ?
N7 C10 1.474(3) . ?
N8 C39 1.315(5) . ?
N8 C38 1.449(4) . ?
N8 C37 1.464(5) . ?
C1 C2 1.484(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.396(5) . ?
C4 C9 1.402(5) . ?
C5 C6 1.355(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C10 C11 1.496(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.393(4) . ?
C13 C14 1.398(4) . ?
C14 C15 1.363(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C19 C20 1.490(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.395(4) . ?
C22 C23 1.397(4) . ?
C23 C24 1.372(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(4) . ?
C26 H26 0.9500 . ?
C28 C29 1.476(5) . ?
C29 C30 1.318(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.466(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(5) . ?
C31 C36 1.395(4) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(5) . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C40 O9 1.299(7) 2 ?
C41 C42 1.466(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41' C42' 1.456(8) . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
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 Co O1 C28 -53.7(2) . . . . ?
N5 Co O1 C28 -173.5(2) . . . . ?
N3 Co O1 C28 68.9(2) . . . . ?
N7 Co O1 C28 168.4(3) . . . . ?
O1 Co N1 C2 171.14(18) . . . . ?
N5 Co N1 C2 -82.2(2) . . . . ?
N3 Co N1 C2 50.5(2) . . . . ?
N7 Co N1 C2 -17.20(18) . . . . ?
O1 Co N1 C9 -0.1(3) . . . . ?
N5 Co N1 C9 106.5(3) . . . . ?
N3 Co N1 C9 -120.7(3) . . . . ?
N7 Co N1 C9 171.5(3) . . . . ?
O1 Co N3 C11 149.35(19) . . . . ?
N1 Co N3 C11 -86.4(2) . . . . ?
N5 Co N3 C11 46.6(2) . . . . ?
N7 Co N3 C11 -18.30(19) . . . . ?
O1 Co N3 C18 -19.2(3) . . . . ?
N1 Co N3 C18 105.1(3) . . . . ?
N5 Co N3 C18 -121.9(2) . . . . ?
N7 Co N3 C18 173.2(3) . . . . ?
O1 Co N5 C20 164.69(19) . . . . ?
N1 Co N5 C20 46.4(2) . . . . ?
N3 Co N5 C20 -84.35(19) . . . . ?
N7 Co N5 C20 -19.19(18) . . . . ?
O1 Co N5 C27 -0.1(2) . . . . ?
N1 Co N5 C27 -118.3(2) . . . . ?
N3 Co N5 C27 110.9(2) . . . . ?
N7 Co N5 C27 176.0(2) . . . . ?
O1 Co N7 C19 47.0(5) . . . . ?
N1 Co N7 C19 -93.64(17) . . . . ?
N5 Co N7 C19 28.17(16) . . . . ?
N3 Co N7 C19 149.88(17) . . . . ?
O1 Co N7 C1 167.0(3) . . . . ?
N1 Co N7 C1 26.37(17) . . . . ?
N5 Co N7 C1 148.18(18) . . . . ?
N3 Co N7 C1 -90.11(17) . . . . ?
O1 Co N7 C10 -73.2(4) . . . . ?
N1 Co N7 C10 146.15(18) . . . . ?
N5 Co N7 C10 -92.03(17) . . . . ?
N3 Co N7 C10 29.67(16) . . . . ?
C19 N7 C1 C2 87.4(3) . . . . ?
C10 N7 C1 C2 -145.6(2) . . . . ?
Co N7 C1 C2 -29.8(2) . . . . ?
C9 N1 C2 N2 0.8(3) . . . . ?
Co N1 C2 N2 -173.06(18) . . . . ?
C9 N1 C2 C1 179.0(2) . . . . ?
Co N1 C2 C1 5.1(3) . . . . ?
C4 N2 C2 N1 -0.1(3) . . . . ?
C3 N2 C2 N1 -177.1(3) . . . . ?
C4 N2 C2 C1 -178.2(3) . . . . ?
C3 N2 C2 C1 4.8(4) . . . . ?
N7 C1 C2 N1 19.5(4) . . . . ?
N7 C1 C2 N2 -162.5(2) . . . . ?
C2 N2 C4 C5 -179.6(3) . . . . ?
C3 N2 C4 C5 -2.6(5) . . . . ?
C2 N2 C4 C9 -0.7(3) . . . . ?
C3 N2 C4 C9 176.2(3) . . . . ?
N2 C4 C5 C6 177.9(3) . . . . ?
C9 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 N1 -179.4(3) . . . . ?
N2 C4 C9 C8 -178.4(3) . . . . ?
C5 C4 C9 C8 0.6(4) . . . . ?
N2 C4 C9 N1 1.2(3) . . . . ?
C5 C4 C9 N1 -179.8(3) . . . . ?
C2 N1 C9 C8 178.3(3) . . . . ?
Co N1 C9 C8 -9.8(5) . . . . ?
C2 N1 C9 C4 -1.2(3) . . . . ?
Co N1 C9 C4 170.7(2) . . . . ?
C19 N7 C10 C11 -151.7(2) . . . . ?
C1 N7 C10 C11 81.7(3) . . . . ?
Co N7 C10 C11 -34.9(2) . . . . ?
C18 N3 C11 N4 -0.7(3) . . . . ?
Co N3 C11 N4 -172.56(18) . . . . ?
C18 N3 C11 C10 175.1(2) . . . . ?
Co N3 C11 C10 3.3(3) . . . . ?
C13 N4 C11 N3 1.9(3) . . . . ?
C12 N4 C11 N3 -179.8(3) . . . . ?
C13 N4 C11 C10 -173.8(3) . . . . ?
C12 N4 C11 C10 4.5(5) . . . . ?
N7 C10 C11 N3 24.5(4) . . . . ?
N7 C10 C11 N4 -160.2(2) . . . . ?
C11 N4 C13 C18 -2.2(3) . . . . ?
C12 N4 C13 C18 179.4(3) . . . . ?
C11 N4 C13 C14 174.9(3) . . . . ?
C12 N4 C13 C14 -3.4(5) . . . . ?
N4 C13 C14 C15 -177.5(3) . . . . ?
C18 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C14 C15 C16 C17 2.1(6) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C13 -2.4(4) . . . . ?
C16 C17 C18 N3 175.7(3) . . . . ?
N4 C13 C18 C17 -179.6(3) . . . . ?
C14 C13 C18 C17 2.9(4) . . . . ?
N4 C13 C18 N3 1.9(3) . . . . ?
C14 C13 C18 N3 -175.7(3) . . . . ?
C11 N3 C18 C17 -179.1(3) . . . . ?
Co N3 C18 C17 -9.7(5) . . . . ?
C11 N3 C18 C13 -0.7(3) . . . . ?
Co N3 C18 C13 168.6(2) . . . . ?
C1 N7 C19 C20 -148.7(2) . . . . ?
C10 N7 C19 C20 84.5(3) . . . . ?
Co N7 C19 C20 -31.6(2) . . . . ?
C27 N5 C20 N6 -0.4(3) . . . . ?
Co N5 C20 N6 -169.44(16) . . . . ?
C27 N5 C20 C19 175.9(2) . . . . ?
Co N5 C20 C19 6.9(3) . . . . ?
C22 N6 C20 N5 0.7(3) . . . . ?
C21 N6 C20 N5 178.2(2) . . . . ?
C22 N6 C20 C19 -175.5(2) . . . . ?
C21 N6 C20 C19 2.1(4) . . . . ?
N7 C19 C20 N5 19.6(3) . . . . ?
N7 C19 C20 N6 -164.6(2) . . . . ?
C20 N6 C22 C27 -0.6(3) . . . . ?
C21 N6 C22 C27 -178.2(2) . . . . ?
C20 N6 C22 C23 179.3(3) . . . . ?
C21 N6 C22 C23 1.7(5) . . . . ?
N6 C22 C23 C24 179.3(3) . . . . ?
C27 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
N6 C22 C27 C26 -179.4(2) . . . . ?
C23 C22 C27 C26 0.7(4) . . . . ?
N6 C22 C27 N5 0.4(3) . . . . ?
C23 C22 C27 N5 -179.6(2) . . . . ?
C25 C26 C27 C22 -0.3(4) . . . . ?
C25 C26 C27 N5 -180.0(3) . . . . ?
C20 N5 C27 C22 0.0(3) . . . . ?
Co N5 C27 C22 166.08(18) . . . . ?
C20 N5 C27 C26 179.8(3) . . . . ?
Co N5 C27 C26 -14.2(4) . . . . ?
Co O1 C28 O2 6.8(4) . . . . ?
Co O1 C28 C29 -171.2(2) . . . . ?
O2 C28 C29 C30 -176.7(3) . . . . ?
O1 C28 C29 C30 1.4(5) . . . . ?
C28 C29 C30 C31 178.3(3) . . . . ?
C29 C30 C31 C32 -177.1(3) . . . . ?
C29 C30 C31 C36 2.8(5) . . . . ?
C36 C31 C32 C33 -2.5(4) . . . . ?
C30 C31 C32 C33 177.4(3) . . . . ?
C31 C32 C33 C34 1.7(5) . . . . ?
C32 C33 C34 O3 179.3(3) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
O3 C34 C35 C36 179.7(3) . . . . ?
C33 C34 C35 C36 -1.2(4) . . . . ?
C34 C35 C36 C31 0.3(4) . . . . ?
C32 C31 C36 C35 1.6(4) . . . . ?
C30 C31 C36 C35 -178.4(3) . . . . ?
C38 N8 C39 O8 2.4(6) . . . . ?
C37 N8 C39 O8 179.8(4) . . . . ?
C42' O10 C42 C41 177.3(4) . . . . ?
C42 O10 C42' C41' 177.0(5) . . . . ?
