#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207131.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_7207131
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Kopecky, Peter'
'Neuburger, Markus'
'Zampese, Jennifer A.'
'Zhang, Guoqi'
_publ_section_title
;
 Coordination polymers with divergent
 4′-tert-butyl-4,2′:6′,4′′-terpyridine
 linkers: from aryl-aryl to ball-and-socket packing
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              446
_journal_paper_doi               10.1039/c1ce06024d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '4(C40 H38 Co N8 S2), 4(C H4 O), H2 O'
_chemical_formula_sum            'C164 H170 Co4 N32 O5 S8'
_chemical_formula_weight         3161.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 122.480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   27.298(4)
_cell_length_b                   10.7049(12)
_cell_length_c                   15.889(3)
_cell_measurement_reflns_used    10247
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.70
_cell_measurement_theta_min      5.57
_cell_volume                     3916.8(11)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43488
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.8913
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.471(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         10372
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+6.9956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                10232
_reflns_number_total             10372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06024d.txt
_cod_data_source_block           gq267
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3916.8(10)
_cod_original_sg_symbol_Hall     C2y
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7207131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Co1 Co 0.500669(12) -0.02601(3) -0.76141(2) 0.01880(7) Uani 1 1 d .
N1 N 0.93906(9) 0.3503(2) -0.22538(16) 0.0223(4) Uani 1 1 d .
N2 N 0.76614(8) 0.0996(2) -0.30230(14) 0.0201(4) Uani 1 1 d .
N3 N 0.56896(8) 0.0143(2) -0.60128(15) 0.0212(4) Uani 1 1 d .
C1 C 0.95611(11) 0.2713(3) -0.1498(2) 0.0354(7) Uani 1 1 d .
H1A H 0.9961 0.2706 -0.0984 0.043 Uiso 1 1 calc R
C2 C 0.91959(11) 0.1902(3) -0.1408(2) 0.0360(7) Uani 1 1 d .
H2A H 0.9344 0.1365 -0.0847 0.043 Uiso 1 1 calc R
C3 C 0.86072(10) 0.1887(2) -0.21573(17) 0.0208(4) Uani 1 1 d .
C4 C 0.84225(10) 0.2747(3) -0.29199(18) 0.0250(5) Uani 1 1 d .
H4A H 0.8022 0.2804 -0.3430 0.030 Uiso 1 1 calc R
C5 C 0.88197(11) 0.3520(3) -0.29384(19) 0.0270(5) Uani 1 1 d .
H5A H 0.8680 0.4102 -0.3471 0.032 Uiso 1 1 calc R
C6 C 0.81757(10) 0.1029(2) -0.21620(16) 0.0189(4) Uani 1 1 d .
C7 C 0.83017(10) 0.0314(2) -0.13381(17) 0.0211(4) Uani 1 1 d .
H7A H 0.8671 0.0379 -0.0734 0.025 Uiso 1 1 calc R
C8 C 0.78820(10) -0.0500(2) -0.14057(17) 0.0205(5) Uani 1 1 d .
C9 C 0.73541(10) -0.0557(2) -0.23205(17) 0.0220(5) Uani 1 1 d .
H9A H 0.7061 -0.1121 -0.2411 0.026 Uiso 1 1 calc R
C10 C 0.72581(10) 0.0210(2) -0.30996(17) 0.0200(4) Uani 1 1 d .
C11 C 0.57616(11) -0.0617(3) -0.52923(19) 0.0303(6) Uani 1 1 d .
H11A H 0.5461 -0.1197 -0.5446 0.036 Uiso 1 1 calc R
C12 C 0.62507(11) -0.0614(3) -0.43273(18) 0.0297(6) Uani 1 1 d .
H12A H 0.6279 -0.1179 -0.3842 0.036 Uiso 1 1 calc R
C13 C 0.66985(10) 0.0222(2) -0.40794(17) 0.0204(4) Uani 1 1 d .
C14 C 0.66102(11) 0.1068(2) -0.48067(18) 0.0247(5) Uani 1 1 d .
H14A H 0.6894 0.1688 -0.4662 0.030 Uiso 1 1 calc R
C15 C 0.61086(11) 0.1005(2) -0.57423(19) 0.0251(5) Uani 1 1 d .
H15A H 0.6055 0.1606 -0.6225 0.030 Uiso 1 1 calc R
C16 C 0.79915(11) -0.1210(3) -0.04903(19) 0.0277(5) Uani 1 1 d .
C17 C 0.85937(15) -0.1788(4) 0.0061(3) 0.0504(9) Uani 1 1 d .
H17A H 0.8885 -0.1131 0.0249 0.076 Uiso 1 1 calc R
H17B H 0.8621 -0.2396 -0.0372 0.076 Uiso 1 1 calc R
H17C H 0.8663 -0.2209 0.0664 0.076 Uiso 1 1 calc R
C18 C 0.7947(2) -0.0269(5) 0.0194(3) 0.0673(13) Uani 1 1 d .
H18A H 0.8265 0.0337 0.0445 0.101 Uiso 1 1 calc R
H18B H 0.7973 -0.0712 0.0756 0.101 Uiso 1 1 calc R
H18C H 0.7574 0.0170 -0.0184 0.101 Uiso 1 1 calc R
C19 C 0.7551(2) -0.2252(5) -0.0764(3) 0.0708(15) Uani 1 1 d .
H19A H 0.7620 -0.2649 -0.0153 0.106 Uiso 1 1 calc R
H19B H 0.7592 -0.2874 -0.1174 0.106 Uiso 1 1 calc R
H19C H 0.7158 -0.1903 -0.1139 0.106 Uiso 1 1 calc R
N4 N 0.43025(8) -0.0666(2) -0.91898(15) 0.0211(4) Uani 1 1 d .
N5 N 0.22830(8) -0.1569(2) -1.19915(15) 0.0207(4) Uani 1 1 d .
N6 N 0.05781(9) -0.3984(2) -1.25241(17) 0.0237(4) Uani 1 1 d .
C20 C 0.39139(11) -0.1585(2) -0.94239(18) 0.0232(4) Uani 1 1 d .
H20A H 0.4004 -0.2209 -0.8937 0.028 Uiso 1 1 calc R
C21 C 0.33948(10) -0.1675(2) -1.03246(18) 0.0228(5) Uani 1 1 d .
H21A H 0.3134 -0.2337 -1.0442 0.027 Uiso 1 1 calc R
C22 C 0.32535(10) -0.0792(2) -1.10634(16) 0.0199(4) Uani 1 1 d .
C23 C 0.36686(11) 0.0104(3) -1.08623(19) 0.0269(5) Uani 1 1 d .
H23A H 0.3606 0.0686 -1.1362 0.032 Uiso 1 1 calc R
C24 C 0.41782(10) 0.0145(3) -0.9922(2) 0.0268(5) Uani 1 1 d .
H24A H 0.4453 0.0781 -0.9792 0.032 Uiso 1 1 calc R
C25 C 0.26727(9) -0.0827(2) -1.20103(16) 0.0189(4) Uani 1 1 d .
C26 C 0.25411(10) -0.0121(3) -1.28355(17) 0.0230(5) Uani 1 1 d .
H26A H 0.2830 0.0396 -1.2815 0.028 Uiso 1 1 calc R
C27 C 0.19865(9) -0.0163(3) -1.36965(15) 0.0221(4) Uani 1 1 d .
C28 C 0.15807(10) -0.0914(3) -1.36591(18) 0.0241(5) Uani 1 1 d .
H28A H 0.1194 -0.0962 -1.4220 0.029 Uiso 1 1 calc R
C29 C 0.17418(10) -0.1587(2) -1.28050(17) 0.0205(4) Uani 1 1 d .
C30 C 0.03896(11) -0.2943(3) -1.3076(2) 0.0348(7) Uani 1 1 d .
H30A H -0.0010 -0.2739 -1.3393 0.042 Uiso 1 1 calc R
C31 C 0.07402(11) -0.2141(3) -1.3215(2) 0.0361(7) Uani 1 1 d .
H31A H 0.0580 -0.1432 -1.3636 0.043 Uiso 1 1 calc R
C32 C 0.13311(10) -0.2402(2) -1.27219(18) 0.0218(4) Uani 1 1 d .
C33 C 0.15345(10) -0.3451(3) -1.21208(18) 0.0228(5) Uani 1 1 d .
H33A H 0.1937 -0.3645 -1.1754 0.027 Uiso 1 1 calc R
C34 C 0.11476(10) -0.4218(3) -1.20572(19) 0.0243(5) Uani 1 1 d .
H34A H 0.1294 -0.4951 -1.1660 0.029 Uiso 1 1 calc R
C35 C 0.18535(11) 0.0538(3) -1.46268(19) 0.0286(5) Uani 1 1 d .
C36 C 0.12031(14) 0.0725(5) -1.5351(3) 0.0593(12) Uani 1 1 d .
H36A H 0.1011 -0.0090 -1.5565 0.089 Uiso 1 1 calc R
H36B H 0.1135 0.1193 -1.5935 0.089 Uiso 1 1 calc R
H36C H 0.1044 0.1193 -1.5020 0.089 Uiso 1 1 calc R
C37 C 0.2090(2) -0.0208(5) -1.5140(3) 0.0595(10) Uani 1 1 d .
H37A H 0.1917 -0.1044 -1.5297 0.089 Uiso 1 1 calc R
H37B H 0.2513 -0.0279 -1.4697 0.089 Uiso 1 1 calc R
H37C H 0.1995 0.0215 -1.5757 0.089 Uiso 1 1 calc R
C38 C 0.2136(2) 0.1814(4) -1.4360(3) 0.0621(12) Uani 1 1 d .
H38A H 0.2048 0.2248 -1.4970 0.093 Uiso 1 1 calc R
H38B H 0.2558 0.1719 -1.3915 0.093 Uiso 1 1 calc R
H38C H 0.1986 0.2301 -1.4024 0.093 Uiso 1 1 calc R
N50 N 0.47005(10) -0.1691(2) -0.71580(16) 0.0255(4) Uani 1 1 d .
C50 C 0.44187(12) -0.2380(3) -0.7035(2) 0.0271(5) Uani 1 1 d .
S50 S 0.40007(5) -0.33675(9) -0.69191(8) 0.0471(2) Uani 1 1 d .
N60 N 0.53084(10) 0.1204(2) -0.80442(17) 0.0269(4) Uani 1 1 d .
C60 C 0.55705(15) 0.1986(3) -0.8127(3) 0.0347(6) Uani 1 1 d .
S60 S 0.59763(8) 0.30631(12) -0.81710(16) 0.0944(6) Uani 1 1 d .
O100 O 0.97328(16) 0.0121(4) 0.0866(3) 0.0834(12) Uani 1 1 d .
H100 H 0.9979 -0.0337 0.0855 0.125 Uiso 1 1 calc R
C100 C 0.9832(3) 0.0116(5) 0.1837(4) 0.0756(14) Uani 1 1 d .
H10A H 1.0239 0.0328 0.2325 0.113 Uiso 1 1 calc R
H10B H 0.9748 -0.0717 0.1985 0.113 Uiso 1 1 calc R
H10C H 0.9579 0.0732 0.1874 0.113 Uiso 1 1 calc R
O200 O 0.0000 0.0080(9) -1.5000 0.085(3) Uani 0.50 2 d SP
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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
N60 Co1 N50 178.31(10) . .
N60 Co1 N6 90.09(9) . 4_553
N50 Co1 N6 88.46(9) . 4_553
N60 Co1 N1 88.48(9) . 4_644
N50 Co1 N1 92.96(9) . 4_644
N6 Co1 N1 178.43(9) 4_553 4_644
N60 Co1 N4 91.90(8) . .
N50 Co1 N4 88.97(8) . .
N6 Co1 N4 89.93(8) 4_553 .
N1 Co1 N4 90.78(8) 4_644 .
N60 Co1 N3 89.60(9) . .
N50 Co1 N3 89.49(8) . .
N6 Co1 N3 88.44(8) 4_553 .
N1 Co1 N3 90.88(8) 4_644 .
N4 Co1 N3 177.79(8) . .
C1 N1 C5 115.6(2) . .
C1 N1 Co1 123.29(17) . 4_654
C5 N1 Co1 121.10(17) . 4_654
C6 N2 C10 118.1(2) . .
C11 N3 C15 115.9(2) . .
C11 N3 Co1 120.43(17) . .
C15 N3 Co1 122.62(17) . .
N1 C1 C2 124.6(2) . .
N1 C1 H1A 117.7 . .
C2 C1 H1A 117.7 . .
C1 C2 C3 118.8(3) . .
C1 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4 C3 C2 116.8(2) . .
C4 C3 C6 119.4(2) . .
C2 C3 C6 123.8(2) . .
C5 C4 C3 119.9(2) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
N1 C5 C4 124.1(2) . .
N1 C5 H5A 117.9 . .
C4 C5 H5A 117.9 . .
N2 C6 C7 122.9(2) . .
N2 C6 C3 114.5(2) . .
C7 C6 C3 122.6(2) . .
C6 C7 C8 119.5(2) . .
C6 C7 H7A 120.2 . .
C8 C7 H7A 120.2 . .
C9 C8 C7 117.0(2) . .
C9 C8 C16 122.5(2) . .
C7 C8 C16 120.4(2) . .
C10 C9 C8 119.9(2) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
N2 C10 C9 122.6(2) . .
N2 C10 C13 115.0(2) . .
C9 C10 C13 122.4(2) . .
N3 C11 C12 123.9(2) . .
N3 C11 H11A 118.0 . .
C12 C11 H11A 118.0 . .
C13 C12 C11 119.4(2) . .
C13 C12 H12A 120.3 . .
C11 C12 H12A 120.3 . .
C14 C13 C12 116.9(2) . .
C14 C13 C10 120.1(2) . .
C12 C13 C10 123.0(2) . .
C15 C14 C13 119.7(2) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
N3 C15 C14 123.9(2) . .
N3 C15 H15A 118.0 . .
C14 C15 H15A 118.0 . .
C17 C16 C8 110.6(2) . .
C17 C16 C19 108.1(3) . .
C8 C16 C19 111.9(2) . .
C17 C16 C18 109.4(3) . .
C8 C16 C18 107.4(2) . .
C19 C16 C18 109.4(4) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C24 N4 C20 116.0(2) . .
C24 N4 Co1 120.75(17) . .
C20 N4 Co1 121.95(16) . .
C25 N5 C29 117.6(2) . .
C34 N6 C30 116.3(2) . .
C34 N6 Co1 121.18(18) . 4_543
C30 N6 Co1 122.56(17) . 4_543
N4 C20 C21 124.0(2) . .
N4 C20 H20A 118.0 . .
C21 C20 H20A 118.0 . .
C20 C21 C22 119.7(2) . .
C20 C21 H21A 120.2 . .
C22 C21 H21A 120.2 . .
C23 C22 C21 117.0(2) . .
C23 C22 C25 123.1(2) . .
C21 C22 C25 119.9(2) . .
C22 C23 C24 119.5(2) . .
C22 C23 H23A 120.3 . .
C24 C23 H23A 120.3 . .
N4 C24 C23 123.5(2) . .
N4 C24 H24A 118.2 . .
C23 C24 H24A 118.2 . .
N5 C25 C26 122.7(2) . .
N5 C25 C22 114.8(2) . .
C26 C25 C22 122.5(2) . .
C25 C26 C27 120.3(2) . .
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 . .
C26 C27 C28 116.5(2) . .
C26 C27 C35 120.4(2) . .
C28 C27 C35 123.1(2) . .
C29 C28 C27 120.0(2) . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
N5 C29 C28 122.9(2) . .
N5 C29 C32 114.6(2) . .
C28 C29 C32 122.5(2) . .
N6 C30 C31 124.3(2) . .
N6 C30 H30A 117.9 . .
C31 C30 H30A 117.9 . .
C30 C31 C32 118.4(3) . .
C30 C31 H31A 120.8 . .
C32 C31 H31A 120.8 . .
C33 C32 C31 117.7(2) . .
C33 C32 C29 119.8(2) . .
C31 C32 C29 122.4(2) . .
C32 C33 C34 119.6(2) . .
C32 C33 H33A 120.2 . .
C34 C33 H33A 120.2 . .
N6 C34 C33 123.6(2) . .
N6 C34 H34A 118.2 . .
C33 C34 H34A 118.2 . .
C37 C35 C38 109.0(3) . .
C37 C35 C27 108.4(3) . .
C38 C35 C27 110.8(2) . .
C37 C35 C36 108.9(3) . .
C38 C35 C36 107.8(3) . .
C27 C35 C36 111.9(2) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C50 N50 Co1 165.8(2) . .
N50 C50 S50 177.2(3) . .
C60 N60 Co1 167.7(3) . .
N60 C60 S60 176.2(4) . .
C100 O100 H100 109.5 . .
O100 C100 H10A 109.5 . .
O100 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
O100 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N60 2.051(2) .
Co1 N50 2.054(2) .
Co1 N6 2.200(2) 4_553
Co1 N1 2.208(2) 4_644
Co1 N4 2.232(2) .
Co1 N3 2.245(2) .
N1 C1 1.331(4) .
N1 C5 1.338(3) .
N1 Co1 2.208(2) 4_654
N2 C6 1.335(3) .
N2 C10 1.338(3) .
N3 C11 1.331(4) .
N3 C15 1.348(3) .
C1 C2 1.387(4) .
C1 H1A 0.9500 .
C2 C3 1.394(3) .
C2 H2A 0.9500 .
C3 C4 1.384(3) .
C3 C6 1.490(3) .
C4 C5 1.377(3) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.391(3) .
C7 C8 1.397(3) .
C7 H7A 0.9500 .
C8 C9 1.394(3) .
C8 C16 1.522(3) .
C9 C10 1.388(3) .
C9 H9A 0.9500 .
C10 C13 1.484(3) .
C11 C12 1.391(3) .
C11 H11A 0.9500 .
C12 C13 1.390(3) .
C12 H12A 0.9500 .
C13 C14 1.383(4) .
C14 C15 1.380(3) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.518(4) .
C16 C19 1.522(5) .
C16 C18 1.534(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
N4 C24 1.341(3) .
N4 C20 1.344(3) .
N5 C25 1.341(3) .
N5 C29 1.343(3) .
N6 C34 1.338(3) .
N6 C30 1.338(3) .
N6 Co1 2.200(2) 4_543
C20 C21 1.374(3) .
C20 H20A 0.9500 .
C21 C22 1.391(3) .
C21 H21A 0.9500 .
C22 C23 1.385(3) .
C22 C25 1.489(3) .
C23 C24 1.392(3) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.383(3) .
C26 C27 1.393(3) .
C26 H26A 0.9500 .
C27 C28 1.395(3) .
C27 C35 1.518(3) .
C28 C29 1.384(3) .
C28 H28A 0.9500 .
C29 C32 1.481(3) .
C30 C31 1.389(4) .
C30 H30A 0.9500 .
C31 C32 1.392(3) .
C31 H31A 0.9500 .
C32 C33 1.383(4) .
C33 C34 1.384(3) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C37 1.512(5) .
C35 C38 1.513(5) .
C35 C36 1.524(4) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
N50 C50 1.156(4) .
C50 S50 1.637(3) .
N60 C60 1.154(4) .
C60 S60 1.626(3) .
O100 C100 1.416(6) .
O100 H100 0.8400 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
