#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207820.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_7207820
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Vujovic, Srboljub'
'Zampese, Jennifer A.'
'Zhang, Guoqi'
_publ_section_title
;
 Cobalt(ii) coordination polymers with 4′-substituted
 4,2′:6′,4′′- and
 3,2′:6′,3′′-terpyridines: engineering a
 switch from planar to undulating chains and sheets
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3554
_journal_paper_doi               10.1039/c2ce06609b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'C48 H30 Co N8 S2, 0.67(C2 H4 Cl2), C H4 O, H2 O'
_chemical_formula_sum            'C50.33 H38.67 Cl1.33 Co N8 O2 S2'
_chemical_formula_weight         957.90
_chemical_name_systematic
;
?
;
_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                 103.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.199(6)
_cell_length_b                   10.371(2)
_cell_length_c                   32.295(7)
_cell_measurement_reflns_used    78106
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.72
_cell_measurement_theta_min      4.20
_cell_volume                     9183(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            81174
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9710
_exptl_absorpt_correction_T_min  0.8195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3939
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10540
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+19.5346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                9902
_reflns_number_total             10540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06609b.txt
_cod_data_source_block           gq228
_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        9184(3)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207820
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
Co1 Co 0.884909(9) 0.40887(2) 0.636923(7) 0.01951(8) Uani 1 1 d . . .
N1 N 0.87993(6) 0.34491(16) 0.57129(5) 0.0225(3) Uani 1 1 d . . .
N2 N 0.92743(6) 0.29072(16) 0.43376(5) 0.0239(3) Uani 1 1 d . . .
N3 N 1.04854(6) 0.48799(16) 0.36442(5) 0.0245(3) Uani 1 1 d . . .
C1 C 0.87567(7) 0.22003(19) 0.56043(6) 0.0257(4) Uani 1 1 d . . .
H1A H 0.8704 0.1596 0.5810 0.031 Uiso 1 1 calc R . .
C2 C 0.87856(7) 0.17431(19) 0.52082(6) 0.0255(4) Uani 1 1 d . . .
H2A H 0.8737 0.0854 0.5141 0.031 Uiso 1 1 calc R . .
C3 C 0.88864(7) 0.26044(19) 0.49095(6) 0.0225(4) Uani 1 1 d . . .
C4 C 0.89297(7) 0.39014(19) 0.50201(6) 0.0247(4) Uani 1 1 d . . .
H4A H 0.8997 0.4522 0.4825 0.030 Uiso 1 1 calc R . .
C5 C 0.88743(7) 0.42817(19) 0.54164(6) 0.0243(4) Uani 1 1 d . . .
H5A H 0.8890 0.5176 0.5482 0.029 Uiso 1 1 calc R . .
C6 C 0.89577(7) 0.21898(18) 0.44876(6) 0.0225(4) Uani 1 1 d . . .
C7 C 0.87035(7) 0.11591(19) 0.42645(6) 0.0236(4) Uani 1 1 d . . .
H7A H 0.8493 0.0650 0.4389 0.028 Uiso 1 1 calc R . .
C8 C 0.87608(7) 0.08808(18) 0.38557(6) 0.0229(4) Uani 1 1 d . . .
C9 C 0.91001(7) 0.1619(2) 0.37045(6) 0.0253(4) Uani 1 1 d . . .
H9A H 0.9156 0.1457 0.3430 0.030 Uiso 1 1 calc R . .
C10 C 0.93552(7) 0.25912(19) 0.39590(6) 0.0236(4) Uani 1 1 d . . .
C11 C 1.01895(7) 0.53354(19) 0.38807(6) 0.0248(4) Uani 1 1 d . . .
H11A H 1.0234 0.6199 0.3981 0.030 Uiso 1 1 calc R . .
C12 C 0.98244(7) 0.46176(19) 0.39861(6) 0.0245(4) Uani 1 1 d . . .
H12A H 0.9635 0.4969 0.4166 0.029 Uiso 1 1 calc R . .
C13 C 0.97350(7) 0.33755(19) 0.38267(6) 0.0241(4) Uani 1 1 d . . .
C14 C 1.00227(8) 0.2920(2) 0.35635(7) 0.0325(5) Uani 1 1 d . . .
H14A H 0.9965 0.2090 0.3437 0.039 Uiso 1 1 calc R . .
C15 C 1.03954(8) 0.3692(2) 0.34868(7) 0.0317(4) Uani 1 1 d . . .
H15A H 1.0596 0.3358 0.3314 0.038 Uiso 1 1 calc R . .
C16 C 0.84624(7) -0.01205(18) 0.35861(6) 0.0226(4) Uani 1 1 d . . .
C17 C 0.80471(8) -0.0644(2) 0.36888(7) 0.0302(4) Uani 1 1 d . . .
H17A H 0.7960 -0.0375 0.3942 0.036 Uiso 1 1 calc R . .
C18 C 0.77617(8) -0.1545(2) 0.34287(7) 0.0310(4) Uani 1 1 d . . .
H18A H 0.7484 -0.1896 0.3507 0.037 Uiso 1 1 calc R . .
C19 C 0.78785(7) -0.19436(19) 0.30522(7) 0.0269(4) Uani 1 1 d . . .
C20 C 0.82978(7) -0.14453(19) 0.29512(6) 0.0274(4) Uani 1 1 d . . .
H20A H 0.8387 -0.1722 0.2699 0.033 Uiso 1 1 calc R . .
C21 C 0.85845(7) -0.05536(19) 0.32139(6) 0.0248(4) Uani 1 1 d . . .
H21A H 0.8869 -0.0229 0.3141 0.030 Uiso 1 1 calc R . .
C22 C 0.75764(8) -0.2833(2) 0.27676(7) 0.0335(4) Uani 1 1 d . . .
C23 C 0.73327(10) -0.3524(3) 0.25150(9) 0.0489(6) Uani 1 1 d . . .
H23 H 0.7136 -0.4081 0.2311 0.059 Uiso 1 1 calc R . .
N4 N 0.88733(6) 0.46505(16) 0.70218(5) 0.0240(3) Uani 1 1 d . . .
N5 N 0.82014(6) 0.55980(17) 0.82895(5) 0.0254(3) Uani 1 1 d . . .
N6 N 0.68135(6) 0.80179(17) 0.86326(5) 0.0245(3) Uani 1 1 d . . .
C24 C 0.91864(7) 0.4162(2) 0.73600(6) 0.0283(4) Uani 1 1 d . . .
H24A H 0.9474 0.3757 0.7318 0.034 Uiso 1 1 calc R . .
C25 C 0.91150(7) 0.4214(2) 0.77714(6) 0.0288(4) Uani 1 1 d . . .
H25A H 0.9349 0.3852 0.8002 0.035 Uiso 1 1 calc R . .
C26 C 0.86985(7) 0.47979(19) 0.78415(6) 0.0235(4) Uani 1 1 d . . .
C27 C 0.83862(8) 0.5368(2) 0.74934(7) 0.0324(5) Uani 1 1 d . . .
H27A H 0.8105 0.5821 0.7529 0.039 Uiso 1 1 calc R . .
C28 C 0.84852(8) 0.5274(2) 0.70955(7) 0.0319(4) Uani 1 1 d . . .
H28A H 0.8267 0.5672 0.6862 0.038 Uiso 1 1 calc R . .
C29 C 0.85639(7) 0.47908(19) 0.82602(6) 0.0228(4) Uani 1 1 d . . .
C30 C 0.87788(7) 0.39588(18) 0.85881(6) 0.0229(4) Uani 1 1 d . . .
H30A H 0.9030 0.3389 0.8553 0.027 Uiso 1 1 calc R . .
C31 C 0.86248(7) 0.39618(18) 0.89683(6) 0.0227(4) Uani 1 1 d . . .
C32 C 0.82522(7) 0.4825(2) 0.89978(6) 0.0251(4) Uani 1 1 d . . .
H32A H 0.8138 0.4875 0.9252 0.030 Uiso 1 1 calc R . .
C33 C 0.80518(7) 0.5606(2) 0.86532(6) 0.0246(4) Uani 1 1 d . . .
C34 C 0.71825(7) 0.7961(2) 0.89781(6) 0.0254(4) Uani 1 1 d . . .
H34A H 0.7164 0.8475 0.9217 0.030 Uiso 1 1 calc R . .
C35 C 0.75892(7) 0.7193(2) 0.90054(6) 0.0258(4) Uani 1 1 d . . .
H35A H 0.7837 0.7162 0.9261 0.031 Uiso 1 1 calc R . .
C36 C 0.76323(7) 0.6468(2) 0.86548(6) 0.0251(4) Uani 1 1 d . . .
C37 C 0.72599(8) 0.6566(2) 0.82903(7) 0.0365(5) Uani 1 1 d . . .
H37A H 0.7280 0.6113 0.8039 0.044 Uiso 1 1 calc R . .
C38 C 0.68600(8) 0.7328(2) 0.82947(7) 0.0366(5) Uani 1 1 d . . .
H38A H 0.6604 0.7364 0.8044 0.044 Uiso 1 1 calc R . .
C39 C 0.88493(7) 0.31120(18) 0.93303(6) 0.0238(4) Uani 1 1 d . . .
C40 C 0.86102(8) 0.2840(2) 0.96533(7) 0.0289(4) Uani 1 1 d . . .
H40A H 0.8288 0.3152 0.9630 0.035 Uiso 1 1 calc R . .
C41 C 0.88344(8) 0.2123(2) 1.00059(7) 0.0327(4) Uani 1 1 d . . .
H41A H 0.8665 0.1948 1.0222 0.039 Uiso 1 1 calc R . .
C42 C 0.93058(8) 0.1657(2) 1.00477(7) 0.0315(4) Uani 1 1 d . . .
C43 C 0.95413(8) 0.1884(2) 0.97198(8) 0.0370(5) Uani 1 1 d . . .
H43A H 0.9860 0.1551 0.9740 0.044 Uiso 1 1 calc R . .
C44 C 0.93132(8) 0.2590(2) 0.93665(7) 0.0318(4) Uani 1 1 d . . .
H44A H 0.9476 0.2723 0.9143 0.038 Uiso 1 1 calc R . .
C45 C 0.95425(9) 0.0939(2) 1.04188(8) 0.0382(5) Uani 1 1 d . . .
C46 C 0.97312(11) 0.0343(3) 1.07245(9) 0.0485(6) Uani 1 1 d . . .
H46 H 0.9883 -0.0137 1.0970 0.058 Uiso 1 1 calc R . .
N50 N 0.84361(6) 0.56839(17) 0.61241(5) 0.0271(3) Uani 1 1 d . . .
C50 C 0.81801(8) 0.6406(2) 0.59107(7) 0.0293(4) Uani 1 1 d . . .
S50 S 0.78178(3) 0.74321(8) 0.56059(3) 0.05382(19) Uani 1 1 d . . .
N60 N 0.92834(6) 0.24766(17) 0.65815(5) 0.0274(3) Uani 1 1 d . . .
C60 C 0.96577(7) 0.19749(19) 0.66478(6) 0.0272(4) Uani 1 1 d . . .
S60 S 1.01957(2) 0.13083(7) 0.67292(2) 0.04859(17) Uani 1 1 d . . .
O100 O 0.71960(8) 0.4882(2) 0.52508(7) 0.0534(5) Uani 1 1 d . . .
H100 H 0.7320 0.5594 0.5341 0.080 Uiso 1 1 calc R . .
C100 C 0.74082(12) 0.4435(3) 0.49256(10) 0.0539(7) Uani 1 1 d . . .
H10A H 0.7265 0.4892 0.4660 0.081 Uiso 1 1 calc R . .
H10B H 0.7347 0.3508 0.4885 0.081 Uiso 1 1 calc R . .
H10C H 0.7760 0.4593 0.5005 0.081 Uiso 1 1 calc R . .
Cl1 Cl 0.93300(15) 0.7848(2) 0.75320(7) 0.0878(7) Uani 0.67 1 d P A 1
Cl2 Cl 0.86047(10) 0.8857(2) 0.66064(7) 0.1168(7) Uani 0.67 1 d P A 1
C101 C 0.9350(3) 0.9271(6) 0.7258(2) 0.0835(19) Uani 0.67 1 d P A 1
H10D H 0.9521 0.9932 0.7460 0.100 Uiso 0.67 1 calc PR A 1
H10E H 0.9541 0.9130 0.7041 0.100 Uiso 0.67 1 calc PR A 1
C102 C 0.8887(3) 0.9736(7) 0.7057(2) 0.0896(19) Uani 0.67 1 d P A 1
H10F H 0.8918 1.0645 0.6973 0.108 Uiso 0.67 1 calc PR A 1
H10G H 0.8676 0.9720 0.7263 0.108 Uiso 0.67 1 calc PR A 1
O200 O 0.8790(6) 0.9283(8) 0.6290(3) 0.141(5) Uani 0.33 1 d PU B 2
O201 O 0.8370(4) 0.8828(9) 0.6951(5) 0.115(4) Uani 0.33 1 d P C 2
O202 O 0.9245(8) 0.8291(10) 0.7461(5) 0.093(5) Uani 0.33 1 d P D 2
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'
Cl Cl 0.1484 0.1585 '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
N50 Co1 N60 176.33(7) . .
N50 Co1 N3 90.59(7) . 5_766
N60 Co1 N3 87.58(7) . 5_766
N50 Co1 N4 92.52(7) . .
N60 Co1 N4 90.76(7) . .
N3 Co1 N4 93.21(7) 5_766 .
N50 Co1 N6 90.05(7) . 4_646
N60 Co1 N6 91.70(7) . 4_646
N3 Co1 N6 178.25(6) 5_766 4_646
N4 Co1 N6 88.38(7) . 4_646
N50 Co1 N1 88.22(7) . .
N60 Co1 N1 88.58(7) . .
N3 Co1 N1 89.43(6) 5_766 .
N4 Co1 N1 177.25(6) . .
N6 Co1 N1 88.97(6) 4_646 .
C1 N1 C5 117.04(16) . .
C1 N1 Co1 121.78(12) . .
C5 N1 Co1 120.63(13) . .
C10 N2 C6 117.80(17) . .
C15 N3 C11 116.99(17) . .
C15 N3 Co1 122.41(13) . 5_766
C11 N3 Co1 119.58(13) . 5_766
N1 C1 C2 123.50(18) . .
N1 C1 H1A 118.3 . .
C2 C1 H1A 118.3 . .
C1 C2 C3 119.09(18) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C4 C3 C2 117.58(17) . .
C4 C3 C6 119.53(17) . .
C2 C3 C6 122.88(18) . .
C5 C4 C3 119.46(17) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 123.20(18) . .
N1 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
N2 C6 C7 123.17(17) . .
N2 C6 C3 114.58(17) . .
C7 C6 C3 122.23(16) . .
C6 C7 C8 119.27(17) . .
C6 C7 H7A 120.4 . .
C8 C7 H7A 120.4 . .
C7 C8 C9 117.14(17) . .
C7 C8 C16 121.62(17) . .
C9 C8 C16 121.20(17) . .
C10 C9 C8 119.46(17) . .
C10 C9 H9A 120.3 . .
C8 C9 H9A 120.3 . .
N2 C10 C9 122.92(17) . .
N2 C10 C13 114.70(17) . .
C9 C10 C13 122.37(17) . .
N3 C11 C12 123.44(18) . .
N3 C11 H11A 118.3 . .
C12 C11 H11A 118.3 . .
C11 C12 C13 119.45(17) . .
C11 C12 H12A 120.3 . .
C13 C12 H12A 120.3 . .
C14 C13 C12 117.47(17) . .
C14 C13 C10 123.64(18) . .
C12 C13 C10 118.84(17) . .
C13 C14 C15 119.22(19) . .
C13 C14 H14A 120.4 . .
C15 C14 H14A 120.4 . .
N3 C15 C14 123.28(19) . .
N3 C15 H15A 118.4 . .
C14 C15 H15A 118.4 . .
C17 C16 C21 117.82(18) . .
C17 C16 C8 121.56(17) . .
C21 C16 C8 120.61(17) . .
C18 C17 C16 121.26(19) . .
C18 C17 H17A 119.4 . .
C16 C17 H17A 119.4 . .
C17 C18 C19 120.49(19) . .
C17 C18 H18A 119.8 . .
C19 C18 H18A 119.8 . .
C18 C19 C20 118.63(18) . .
C18 C19 C22 121.6(2) . .
C20 C19 C22 119.80(19) . .
C21 C20 C19 120.67(18) . .
C21 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C20 C21 C16 121.08(18) . .
C20 C21 H21A 119.5 . .
C16 C21 H21A 119.5 . .
C23 C22 C19 176.3(3) . .
C22 C23 H23 180.0 . .
C24 N4 C28 116.74(16) . .
C24 N4 Co1 123.87(13) . .
C28 N4 Co1 117.41(14) . .
C33 N5 C29 117.87(17) . .
C38 N6 C34 116.85(17) . .
C38 N6 Co1 121.32(14) . 4_656
C34 N6 Co1 121.73(13) . 4_656
N4 C24 C25 123.49(18) . .
N4 C24 H24A 118.3 . .
C25 C24 H24A 118.3 . .
C26 C25 C24 119.35(19) . .
C26 C25 H25A 120.3 . .
C24 C25 H25A 120.3 . .
C25 C26 C27 117.10(18) . .
C25 C26 C29 123.50(18) . .
C27 C26 C29 119.34(17) . .
C28 C27 C26 119.71(18) . .
C28 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
N4 C28 C27 123.42(19) . .
N4 C28 H28A 118.3 . .
C27 C28 H28A 118.3 . .
N5 C29 C30 122.50(17) . .
N5 C29 C26 114.92(17) . .
C30 C29 C26 122.49(17) . .
C29 C30 C31 119.94(17) . .
C29 C30 H30A 120.0 . .
C31 C30 H30A 120.0 . .
C30 C31 C32 117.02(18) . .
C30 C31 C39 121.96(17) . .
C32 C31 C39 121.01(17) . .
C33 C32 C31 119.37(17) . .
C33 C32 H32A 120.3 . .
C31 C32 H32A 120.3 . .
N5 C33 C32 123.28(18) . .
N5 C33 C36 114.97(17) . .
C32 C33 C36 121.67(17) . .
N6 C34 C35 123.43(17) . .
N6 C34 H34A 118.3 . .
C35 C34 H34A 118.3 . .
C34 C35 C36 119.33(18) . .
C34 C35 H35A 120.3 . .
C36 C35 H35A 120.3 . .
C37 C36 C35 117.35(18) . .
C37 C36 C33 119.19(17) . .
C35 C36 C33 123.46(18) . .
C38 C37 C36 119.49(19) . .
C38 C37 H37A 120.3 . .
C36 C37 H37A 120.3 . .
N6 C38 C37 123.5(2) . .
N6 C38 H38A 118.3 . .
C37 C38 H38A 118.3 . .
C44 C39 C40 117.77(19) . .
C44 C39 C31 121.05(18) . .
C40 C39 C31 121.15(17) . .
C41 C40 C39 121.06(19) . .
C41 C40 H40A 119.5 . .
C39 C40 H40A 119.5 . .
C40 C41 C42 120.6(2) . .
C40 C41 H41A 119.7 . .
C42 C41 H41A 119.7 . .
C41 C42 C43 118.8(2) . .
C41 C42 C45 120.6(2) . .
C43 C42 C45 120.7(2) . .
C44 C43 C42 120.2(2) . .
C44 C43 H43A 119.9 . .
C42 C43 H43A 119.9 . .
C43 C44 C39 121.4(2) . .
C43 C44 H44A 119.3 . .
C39 C44 H44A 119.3 . .
C46 C45 C42 179.1(3) . .
C45 C46 H46 180.0 . .
C50 N50 Co1 165.19(18) . .
N50 C50 S50 179.7(2) . .
C60 N60 Co1 149.74(17) . .
N60 C60 S60 177.6(2) . .
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 . .
C102 C101 Cl1 113.2(5) . .
C102 C101 H10D 108.9 . .
Cl1 C101 H10D 108.9 . .
C102 C101 H10E 108.9 . .
Cl1 C101 H10E 108.9 . .
H10D C101 H10E 107.8 . .
C101 C102 Cl2 113.7(5) . .
C101 C102 H10F 108.8 . .
Cl2 C102 H10F 108.8 . .
C101 C102 H10G 108.8 . .
Cl2 C102 H10G 108.8 . .
H10F C102 H10G 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N50 2.0712(18) .
Co1 N60 2.0911(18) .
Co1 N3 2.1695(16) 5_766
Co1 N4 2.1723(16) .
Co1 N6 2.1723(16) 4_646
Co1 N1 2.1940(16) .
N1 C1 1.340(3) .
N1 C5 1.342(2) .
N2 C10 1.336(2) .
N2 C6 1.337(2) .
N3 C15 1.334(3) .
N3 C11 1.342(2) .
N3 Co1 2.1695(16) 5_766
C1 C2 1.384(3) .
C1 H1A 0.9500 .
C2 C3 1.392(3) .
C2 H2A 0.9500 .
C3 C4 1.390(3) .
C3 C6 1.487(2) .
C4 C5 1.383(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 1.399(3) .
C8 C16 1.484(3) .
C9 C10 1.391(3) .
C9 H9A 0.9500 .
C10 C13 1.485(3) .
C11 C12 1.376(3) .
C11 H11A 0.9500 .
C12 C13 1.388(3) .
C12 H12A 0.9500 .
C13 C14 1.388(3) .
C14 C15 1.389(3) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.399(3) .
C16 C21 1.399(3) .
C17 C18 1.382(3) .
C17 H17A 0.9500 .
C18 C19 1.395(3) .
C18 H18A 0.9500 .
C19 C20 1.397(3) .
C19 C22 1.434(3) .
C20 C21 1.381(3) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.179(3) .
C23 H23 0.9500 .
N4 C24 1.334(3) .
N4 C28 1.339(3) .
N5 C33 1.338(2) .
N5 C29 1.342(2) .
N6 C38 1.337(3) .
N6 C34 1.337(3) .
N6 Co1 2.1723(16) 4_656
C24 C25 1.391(3) .
C24 H24A 0.9500 .
C25 C26 1.387(3) .
C25 H25A 0.9500 .
C26 C27 1.388(3) .
C26 C29 1.488(3) .
C27 C28 1.381(3) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.390(3) .
C30 C31 1.395(3) .
C30 H30A 0.9500 .
C31 C32 1.401(3) .
C31 C39 1.483(3) .
C32 C33 1.386(3) .
C32 H32A 0.9500 .
C33 C36 1.484(3) .
C34 C35 1.382(3) .
C34 H34A 0.9500 .
C35 C36 1.388(3) .
C35 H35A 0.9500 .
C36 C37 1.386(3) .
C37 C38 1.379(3) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 C44 1.395(3) .
C39 C40 1.397(3) .
C40 C41 1.383(3) .
C40 H40A 0.9500 .
C41 C42 1.391(3) .
C41 H41A 0.9500 .
C42 C43 1.395(3) .
C42 C45 1.436(3) .
C43 C44 1.382(3) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C45 C46 1.181(4) .
C46 H46 0.9500 .
N50 C50 1.151(3) .
C50 S50 1.635(2) .
N60 C60 1.151(3) .
C60 S60 1.631(2) .
O100 C100 1.403(4) .
O100 H100 0.8400 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
Cl1 C101 1.727(7) .
Cl2 C102 1.744(8) .
C101 C102 1.402(10) .
C101 H10D 0.9900 .
C101 H10E 0.9900 .
C102 H10F 0.9900 .
C102 H10G 0.9900 .
