#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:38:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179120 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308267.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_4308267
loop_
_publ_author_name
'Xin-Yi Wang'
'Rachelle Justice'
'Slavi C. Sevov'
_publ_section_title
;
Hydrogen-Bonded Metal-Complex Sulfonate (MCS) Inclusion Compounds: Effect
of the Guest Molecule on the Host Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4626
_journal_page_last               4631
_journal_paper_doi               10.1021/ic070324p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'3(C12 H4 O6 S2), 2(Co H18 N6), (C5 H11 N), 2(H2 O)'
_chemical_formula_sum            'C41 H75 Co2 N13 O20 S6'
_chemical_formula_weight         1380.36
_chemical_name_common            CoHA-BPDS-piperadine
_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                 97.896(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.2942(11)
_cell_length_b                   15.0722(6)
_cell_length_c                   13.1166(5)
_cell_measurement_temperature    100(2)
_cell_volume                     5932.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_computing_molecular_graphics    Diomand
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53167
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.263
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.486(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         13581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0420
_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)+(0.0704P)²+8.1768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                12137
_reflns_number_total             13581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070324p-file001_3.cif
_cod_data_source_block           CoHA-BPDS-piperadine
_cod_database_code               4308267
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.739903(13) 0.45540(3) 0.47449(4) 0.01215(11) Uani 1 1 d . . .
Co2 Co 0.737861(14) 0.19786(3) 0.96903(4) 0.01217(11) Uani 1 1 d . . .
S1 S 0.33047(3) 0.08269(7) 0.76033(7) 0.0201(2) Uani 1 1 d . . .
S2 S 0.65726(3) 0.21865(7) 0.60830(7) 0.0171(2) Uani 1 1 d . . .
S3 S 0.67662(3) 0.72258(7) 0.33045(8) 0.0246(2) Uani 1 1 d . . .
S4 S 0.34051(3) 0.93745(7) 0.17645(7) 0.0232(2) Uani 1 1 d . . .
S5 S 0.33165(3) 0.57128(7) 0.25622(7) 0.0175(2) Uani 1 1 d . . .
S6 S 0.66011(3) 0.43763(6) 0.10690(7) 0.01491(18) Uani 1 1 d . . .
N1 N 0.67439(9) 0.4714(2) 0.4538(3) 0.0197(7) Uani 1 1 d . . .
H1A H 0.6661 0.5022 0.3946 0.030 Uiso 1 1 calc R . .
H1B H 0.6661 0.5019 0.5079 0.030 Uiso 1 1 calc R . .
H1C H 0.6609 0.4173 0.4493 0.030 Uiso 1 1 calc R . .
N2 N 0.74752(10) 0.5762(2) 0.5297(2) 0.0166(7) Uani 1 1 d . . .
H2A H 0.7705 0.6031 0.5041 0.025 Uiso 1 1 calc R . .
H2B H 0.7535 0.5739 0.5996 0.025 Uiso 1 1 calc R . .
H2C H 0.7221 0.6077 0.5112 0.025 Uiso 1 1 calc R . .
N3 N 0.73594(10) 0.4068(2) 0.6110(2) 0.0173(7) Uani 1 1 d . . .
H3A H 0.7090 0.3802 0.6110 0.026 Uiso 1 1 calc R . .
H3B H 0.7391 0.4513 0.6582 0.026 Uiso 1 1 calc R . .
H3C H 0.7580 0.3661 0.6273 0.026 Uiso 1 1 calc R . .
N4 N 0.80506(9) 0.4428(2) 0.4974(2) 0.0168(6) Uani 1 1 d . . .
H4A H 0.8126 0.3870 0.4799 0.025 Uiso 1 1 calc R . .
H4B H 0.8153 0.4527 0.5650 0.025 Uiso 1 1 calc R . .
H4C H 0.8175 0.4829 0.4580 0.025 Uiso 1 1 calc R . .
N5 N 0.74365(11) 0.5024(2) 0.3374(3) 0.0221(7) Uani 1 1 d . . .
H5A H 0.7724 0.5000 0.3247 0.033 Uiso 1 1 calc R . .
H5B H 0.7341 0.5597 0.3338 0.033 Uiso 1 1 calc R . .
H5C H 0.7262 0.4693 0.2897 0.033 Uiso 1 1 calc R . .
N6 N 0.73168(10) 0.3357(2) 0.4138(2) 0.0168(7) Uani 1 1 d . . .
H6A H 0.7169 0.3398 0.3487 0.025 Uiso 1 1 calc R . .
H6B H 0.7156 0.3018 0.4528 0.025 Uiso 1 1 calc R . .
H6C H 0.7588 0.3101 0.4119 0.025 Uiso 1 1 calc R . .
N7 N 0.73605(9) 0.2522(2) 1.1047(2) 0.0145(6) Uani 1 1 d . . .
H7A H 0.7323 0.2091 1.1513 0.022 Uiso 1 1 calc R . .
H7B H 0.7130 0.2912 1.1007 0.022 Uiso 1 1 calc R . .
H7C H 0.7621 0.2814 1.1248 0.022 Uiso 1 1 calc R . .
N8 N 0.73134(10) 0.3158(2) 0.9042(3) 0.0194(7) Uani 1 1 d . . .
H8A H 0.7585 0.3423 0.9086 0.029 Uiso 1 1 calc R . .
H8B H 0.7129 0.3497 0.9372 0.029 Uiso 1 1 calc R . .
H8C H 0.7196 0.3098 0.8369 0.029 Uiso 1 1 calc R . .
N9 N 0.80328(9) 0.2073(2) 0.9879(2) 0.0158(6) Uani 1 1 d . . .
H9A H 0.8152 0.1555 0.9686 0.024 Uiso 1 1 calc R . .
H9B H 0.8134 0.2183 1.0552 0.024 Uiso 1 1 calc R . .
H9C H 0.8115 0.2524 0.9485 0.024 Uiso 1 1 calc R . .
N10 N 0.74391(10) 0.0793(2) 1.0315(2) 0.0165(7) Uani 1 1 d . . .
H10A H 0.7164 0.0547 1.0310 0.025 Uiso 1 1 calc R . .
H10B H 0.7576 0.0838 1.0976 0.025 Uiso 1 1 calc R . .
H10C H 0.7606 0.0443 0.9950 0.025 Uiso 1 1 calc R . .
N11 N 0.73999(11) 0.1421(2) 0.8362(3) 0.0206(7) Uani 1 1 d . . .
H11A H 0.7135 0.1150 0.8149 0.031 Uiso 1 1 calc R . .
H11B H 0.7622 0.1011 0.8421 0.031 Uiso 1 1 calc R . .
H11C H 0.7452 0.1840 0.7895 0.031 Uiso 1 1 calc R . .
N12 N 0.67281(9) 0.1901(2) 0.9480(3) 0.0190(7) Uani 1 1 d . . .
H12A H 0.6626 0.1953 0.8797 0.029 Uiso 1 1 calc R . .
H12B H 0.6613 0.2345 0.9832 0.029 Uiso 1 1 calc R . .
H12C H 0.6643 0.1368 0.9713 0.029 Uiso 1 1 calc R . .
N13 N 0.4977(9) 0.4706(7) 0.4708(12) 0.099(6) Uani 0.50 1 d P . .
N14 N 0.5028(4) 0.2176(8) 1.0929(8) 0.073(3) Uani 0.50 1 d P . .
O1 O 0.29918(9) 0.1514(2) 0.7216(2) 0.0307(7) Uani 1 1 d . . .
O2 O 0.31741(8) -0.0055(2) 0.7215(2) 0.0254(7) Uani 1 1 d . . .
O3 O 0.33997(9) 0.0835(2) 0.8721(2) 0.0297(7) Uani 1 1 d . . .
O4 O 0.65752(9) 0.2888(2) 0.5316(2) 0.0241(6) Uani 1 1 d . . .
O5 O 0.67530(9) 0.2502(2) 0.7116(2) 0.0301(7) Uani 1 1 d . . .
O6 O 0.67847(8) 0.1372(2) 0.5806(2) 0.0240(6) Uani 1 1 d . . .
O7 O 0.70264(11) 0.7691(2) 0.2600(3) 0.0454(9) Uani 1 1 d . . .
O8 O 0.69441(11) 0.7450(3) 0.4364(3) 0.0535(10) Uani 1 1 d . . .
O9 O 0.67404(10) 0.6291(2) 0.3112(3) 0.0464(9) Uani 1 1 d . . .
O10 O 0.33762(9) 0.99619(18) 0.0876(2) 0.0310(7) Uani 1 1 d . . .
O11 O 0.33015(9) 0.9836(2) 0.2668(2) 0.0364(7) Uani 1 1 d . . .
O12 O 0.31687(10) 0.85590(19) 0.1568(2) 0.0322(7) Uani 1 1 d . . .
O13 O 0.31602(9) 0.6524(2) 0.2020(2) 0.0252(6) Uani 1 1 d . . .
O14 O 0.33905(9) 0.5849(2) 0.3677(2) 0.0270(7) Uani 1 1 d . . .
O15 O 0.30354(9) 0.4959(2) 0.2241(2) 0.0251(7) Uani 1 1 d . . .
O16 O 0.68183(9) 0.5200(2) 0.0853(2) 0.0237(6) Uani 1 1 d . . .
O17 O 0.67929(9) 0.3984(2) 0.2042(2) 0.0254(6) Uani 1 1 d . . .
O18 O 0.65778(8) 0.37480(19) 0.0230(2) 0.0205(6) Uani 1 1 d . . .
C1 C 0.38176(12) 0.1056(3) 0.7157(3) 0.0202(8) Uani 1 1 d . . .
C2 C 0.3971(3) 0.1995(7) 0.7226(13) 0.020(3) Uani 0.51(3) 1 d P . .
C3 C 0.4048(4) 0.0439(8) 0.6806(13) 0.024(3) Uani 0.51(3) 1 d P . .
C4 C 0.4394(3) 0.2140(6) 0.6955(13) 0.018(3) Uani 0.51(3) 1 d P . .
C5 C 0.4485(4) 0.0622(9) 0.6549(14) 0.026(3) Uani 0.51(3) 1 d P . .
C2A C 0.3912(3) 0.1813(7) 0.6719(14) 0.020(3) Uani 0.49(3) 1 d P . .
C3A C 0.4154(4) 0.0362(7) 0.7273(14) 0.020(3) Uani 0.49(3) 1 d P . .
C4A C 0.4317(3) 0.1971(7) 0.6394(14) 0.023(3) Uani 0.49(3) 1 d P . .
C5A C 0.4567(4) 0.0523(8) 0.7011(14) 0.022(3) Uani 0.49(3) 1 d P . .
C6 C 0.46577(13) 0.1420(3) 0.6616(3) 0.0266(10) Uani 1 1 d . . .
C7 C 0.51237(12) 0.1598(3) 0.6412(3) 0.0247(9) Uani 1 1 d . . .
C8 C 0.52678(13) 0.2449(3) 0.6287(4) 0.0308(10) Uani 1 1 d . . .
H8 H 0.5062 0.2925 0.6285 0.037 Uiso 1 1 calc R . .
C9 C 0.54260(14) 0.0920(3) 0.6357(5) 0.0484(15) Uani 1 1 d . . .
H9 H 0.5330 0.0325 0.6413 0.058 Uiso 1 1 calc R . .
C10 C 0.57052(14) 0.2631(3) 0.6164(4) 0.0317(10) Uani 1 1 d . . .
H10 H 0.5799 0.3227 0.6093 0.038 Uiso 1 1 calc R . .
C11 C 0.58626(14) 0.1079(3) 0.6224(5) 0.0455(14) Uani 1 1 d . . .
H11 H 0.6063 0.0598 0.6188 0.055 Uiso 1 1 calc R . .
C12 C 0.60060(11) 0.1934(3) 0.6145(3) 0.0173(7) Uani 1 1 d . . .
C13 C 0.62170(12) 0.7643(3) 0.3046(3) 0.0237(8) Uani 1 1 d . . .
C14 C 0.60118(15) 0.7743(4) 0.2051(4) 0.0395(12) Uani 1 1 d . . .
H14 H 0.6173 0.7624 0.1494 0.047 Uiso 1 1 calc R . .
C15 C 0.59889(14) 0.7883(3) 0.3852(3) 0.0289(9) Uani 1 1 d . . .
H15 H 0.6133 0.7854 0.4542 0.035 Uiso 1 1 calc R . .
C16 C 0.55743(15) 0.8014(4) 0.1853(4) 0.0411(13) Uani 1 1 d . . .
H16 H 0.5437 0.8064 0.1159 0.049 Uiso 1 1 calc R . .
C17 C 0.55500(13) 0.8164(3) 0.3644(3) 0.0279(8) Uani 1 1 d . . .
H17 H 0.5396 0.8325 0.4200 0.033 Uiso 1 1 calc R . .
C18 C 0.53285(13) 0.8216(3) 0.2636(3) 0.0249(8) Uani 1 1 d . . .
C19 C 0.48629(14) 0.8516(3) 0.2426(3) 0.0280(9) Uani 1 1 d . . .
C20 C 0.47054(16) 0.8965(3) 0.1524(4) 0.0396(11) Uani 1 1 d . . .
H20 H 0.4903 0.9091 0.1040 0.047 Uiso 1 1 calc R . .
C21 C 0.45652(13) 0.8366(3) 0.3133(3) 0.0266(9) Uani 1 1 d . . .
H21 H 0.4667 0.8069 0.3760 0.032 Uiso 1 1 calc R . .
C22 C 0.42648(14) 0.9230(3) 0.1318(3) 0.0353(10) Uani 1 1 d . . .
H22 H 0.4161 0.9526 0.0692 0.042 Uiso 1 1 calc R . .
C23 C 0.41324(14) 0.8633(3) 0.2945(3) 0.0296(9) Uani 1 1 d . . .
H23 H 0.3937 0.8526 0.3439 0.036 Uiso 1 1 calc R . .
C24 C 0.39777(13) 0.9066(3) 0.2025(3) 0.0229(8) Uani 1 1 d . . .
C25 C 0.38483(11) 0.5493(3) 0.2198(3) 0.0171(8) Uani 1 1 d . . .
C26 C 0.39854(12) 0.4636(3) 0.2100(3) 0.0229(9) Uani 1 1 d . . .
H26 H 0.3789 0.4157 0.2181 0.028 Uiso 1 1 calc R . .
C27 C 0.41284(12) 0.6199(3) 0.2070(4) 0.0249(9) Uani 1 1 d . . .
H27 H 0.4029 0.6791 0.2138 0.030 Uiso 1 1 calc R . .
C28 C 0.44167(12) 0.4468(3) 0.1880(3) 0.0267(9) Uani 1 1 d . . .
H28 H 0.4514 0.3874 0.1817 0.032 Uiso 1 1 calc R . .
C29 C 0.45570(12) 0.6032(3) 0.1841(4) 0.0248(9) Uani 1 1 d . . .
H29 H 0.4748 0.6516 0.1747 0.030 Uiso 1 1 calc R . .
C30 C 0.47078(11) 0.5174(3) 0.1750(3) 0.0170(8) Uani 1 1 d . . .
C31 C 0.51729(12) 0.4991(3) 0.1558(3) 0.0183(8) Uani 1 1 d . . .
C32A C 0.5508(3) 0.5538(6) 0.1945(7) 0.0253(12) Uani 0.453(5) 1 d P . .
C33A C 0.5258(2) 0.4240(6) 0.0977(7) 0.0200(19) Uani 0.453(5) 1 d P . .
C34A C 0.5950(2) 0.5359(6) 0.1750(7) 0.0219(19) Uani 0.453(5) 1 d P . .
C35A C 0.5688(2) 0.4054(5) 0.0798(6) 0.0155(17) Uani 0.453(5) 1 d P . .
C32 C 0.5401(2) 0.5569(5) 0.0959(6) 0.0253(12) Uani 0.547(5) 1 d P . .
C33 C 0.5421(2) 0.4274(5) 0.2051(7) 0.0337(19) Uani 0.547(5) 1 d P . .
C34 C 0.5838(2) 0.5375(5) 0.0813(7) 0.031(2) Uani 0.547(5) 1 d P . .
C35 C 0.5842(2) 0.4103(5) 0.1907(7) 0.033(2) Uani 0.547(5) 1 d P . .
C36 C 0.60461(11) 0.4628(3) 0.1235(3) 0.0176(8) Uani 1 1 d . . .
C37 C 0.5005(4) 0.6549(6) 0.5268(6) 0.035(2) Uani 0.50 1 d P . .
C38 C 0.4601(2) 0.6103(4) 0.4923(5) 0.0639(17) Uani 1 1 d . . .
C39 C 0.4573(2) 0.5138(5) 0.4966(7) 0.079(2) Uani 1 1 d . . .
C41 C 0.5370(4) 0.1736(13) 1.0325(10) 0.076(6) Uani 0.50 1 d P . .
C42 C 0.5112(5) 0.1351(16) 0.9307(14) 0.098(7) Uani 0.50 1 d P . .
C43 C 0.4734(4) 0.0890(6) 0.9360(8) 0.043(2) Uani 0.50 1 d P . .
C44 C 0.4429(5) 0.1377(10) 0.9867(9) 0.055(3) Uani 0.50 1 d P . .
C45 C 0.4639(4) 0.1579(7) 1.0927(9) 0.047(3) Uani 0.50 1 d P . .
O19 O 0.82073(10) 0.2804(2) 0.3682(3) 0.0378(8) Uani 1 1 d . . .
O20 O 0.32182(11) 0.8863(2) -0.0911(3) 0.0374(8) 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'
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'
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'
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
N5 Co1 N3 179.22(16) . . ?
N5 Co1 N2 89.14(14) . . ?
N3 Co1 N2 91.64(13) . . ?
N5 Co1 N4 89.53(13) . . ?
N3 Co1 N4 90.59(13) . . ?
N2 Co1 N4 88.19(14) . . ?
N5 Co1 N6 88.86(15) . . ?
N3 Co1 N6 90.37(14) . . ?
N2 Co1 N6 177.91(14) . . ?
N4 Co1 N6 92.40(14) . . ?
N5 Co1 N1 90.77(14) . . ?
N3 Co1 N1 89.13(13) . . ?
N2 Co1 N1 90.14(14) . . ?
N4 Co1 N1 178.30(15) . . ?
N6 Co1 N1 89.28(13) . . ?
N11 Co2 N12 90.25(14) . . ?
N11 Co2 N10 88.14(14) . . ?
N12 Co2 N10 92.23(14) . . ?
N11 Co2 N7 178.90(15) . . ?
N12 Co2 N7 90.00(13) . . ?
N10 Co2 N7 90.78(13) . . ?
N11 Co2 N9 89.25(13) . . ?
N12 Co2 N9 178.86(15) . . ?
N10 Co2 N9 88.77(13) . . ?
N7 Co2 N9 90.52(12) . . ?
N11 Co2 N8 90.99(15) . . ?
N12 Co2 N8 87.35(14) . . ?
N10 Co2 N8 179.03(14) . . ?
N7 Co2 N8 90.08(14) . . ?
N9 Co2 N8 91.64(13) . . ?
O1 S1 O3 112.15(19) . . ?
O1 S1 O2 113.31(18) . . ?
O3 S1 O2 111.5(2) . . ?
O1 S1 C1 107.9(2) . . ?
O3 S1 C1 105.73(17) . . ?
O2 S1 C1 105.68(18) . . ?
O6 S2 O4 113.25(17) . . ?
O6 S2 O5 112.53(19) . . ?
O4 S2 O5 111.35(19) . . ?
O6 S2 C12 107.12(18) . . ?
O4 S2 C12 106.49(17) . . ?
O5 S2 C12 105.51(17) . . ?
O9 S3 O8 113.6(2) . . ?
O9 S3 O7 112.3(2) . . ?
O8 S3 O7 109.1(2) . . ?
O9 S3 C13 106.82(19) . . ?
O8 S3 C13 108.33(19) . . ?
O7 S3 C13 106.32(19) . . ?
O12 S4 O11 113.69(19) . . ?
O12 S4 O10 113.92(18) . . ?
O11 S4 O10 111.6(2) . . ?
O12 S4 C24 105.11(18) . . ?
O11 S4 C24 106.45(18) . . ?
O10 S4 C24 105.17(18) . . ?
O15 S5 O13 112.18(17) . . ?
O15 S5 O14 113.86(18) . . ?
O13 S5 O14 111.30(19) . . ?
O15 S5 C25 107.15(18) . . ?
O13 S5 C25 105.75(18) . . ?
O14 S5 C25 105.97(17) . . ?
O18 S6 O16 112.81(17) . . ?
O18 S6 O17 111.95(18) . . ?
O16 S6 O17 112.48(18) . . ?
O18 S6 C36 106.67(17) . . ?
O16 S6 C36 107.76(17) . . ?
O17 S6 C36 104.57(17) . . ?
C39 N13 C39 119.3(8) . 2_656 ?
C42 N14 C41 72.2(12) 2_657 . ?
C45 N14 C41 109.2(12) . . ?
C3 C1 C2A 107.9(6) . . ?
C2A C1 C3A 118.3(6) . . ?
C3 C1 C2 121.9(6) . . ?
C3A C1 C2 117.9(6) . . ?
C3 C1 S1 121.6(5) . . ?
C2A C1 S1 124.2(4) . . ?
C3A C1 S1 117.4(5) . . ?
C2 C1 S1 116.5(5) . . ?
C4 C2 C1 115.1(8) . . ?
C1 C2 C4A 99.4(7) . . ?
C3A C3 C1 90.9(17) . . ?
C3A C3 C5 84.5(15) . . ?
C1 C3 C5 120.6(9) . . ?
C1 C3 C5A 117.6(9) . . ?
C2 C4 C6 121.6(7) . . ?
C6 C4 C2A 104.3(7) . . ?
C6 C5 C3 122.1(9) . . ?
C6 C5 C3A 119.0(9) . . ?
C1 C2A C4A 122.5(7) . . ?
C1 C2A C4 116.4(8) . . ?
C3 C3A C5A 94.7(17) . . ?
C5A C3A C1 120.0(9) . . ?
C1 C3A C5 105.2(8) . . ?
C6 C4A C2A 121.6(8) . . ?
C6 C4A C2 115.1(9) . . ?
C3A C5A C6 118.0(9) . . ?
C6 C5A C3 104.1(8) . . ?
C5 C6 C4A 105.7(7) . . ?
C5 C6 C4 118.4(6) . . ?
C4A C6 C5A 118.1(6) . . ?
C4 C6 C5A 116.0(6) . . ?
C5 C6 C7 122.0(6) . . ?
C4A C6 C7 124.9(5) . . ?
C4 C6 C7 119.5(5) . . ?
C5A C6 C7 116.7(6) . . ?
C8 C7 C9 117.5(4) . . ?
C8 C7 C6 120.8(4) . . ?
C9 C7 C6 121.7(4) . . ?
C7 C8 C10 121.7(4) . . ?
C11 C9 C7 122.2(4) . . ?
C8 C10 C12 119.4(4) . . ?
C12 C11 C9 119.5(4) . . ?
C11 C12 C10 119.6(3) . . ?
C11 C12 S2 121.7(3) . . ?
C10 C12 S2 118.7(3) . . ?
C14 C13 C15 119.2(4) . . ?
C14 C13 S3 120.8(3) . . ?
C15 C13 S3 120.1(3) . . ?
C13 C14 C16 120.6(4) . . ?
C17 C15 C13 119.7(4) . . ?
C14 C16 C18 121.9(4) . . ?
C15 C17 C18 121.6(4) . . ?
C16 C18 C17 116.9(4) . . ?
C16 C18 C19 122.0(4) . . ?
C17 C18 C19 121.1(3) . . ?
C20 C19 C21 117.8(4) . . ?
C20 C19 C18 121.1(4) . . ?
C21 C19 C18 121.0(4) . . ?
C22 C20 C19 121.0(4) . . ?
C23 C21 C19 121.7(4) . . ?
C24 C22 C20 119.9(4) . . ?
C21 C23 C24 119.7(4) . . ?
C22 C24 C23 119.9(4) . . ?
C22 C24 S4 120.8(3) . . ?
C23 C24 S4 119.4(3) . . ?
C26 C25 C27 121.0(3) . . ?
C26 C25 S5 120.0(3) . . ?
C27 C25 S5 118.9(3) . . ?
C25 C26 C28 119.6(4) . . ?
C25 C27 C29 119.4(4) . . ?
C26 C28 C30 120.5(4) . . ?
C30 C29 C27 121.1(4) . . ?
C29 C30 C28 118.5(3) . . ?
C29 C30 C31 121.3(3) . . ?
C28 C30 C31 120.2(3) . . ?
C32A C31 C33A 120.7(5) . . ?
C33A C31 C32 93.2(5) . . ?
C32A C31 C33 88.3(5) . . ?
C32 C31 C33 116.9(5) . . ?
C32A C31 C30 120.2(5) . . ?
C33A C31 C30 119.2(4) . . ?
C32 C31 C30 121.6(4) . . ?
C33 C31 C30 121.2(4) . . ?
C32 C32A C31 64.8(6) . . ?
C32 C32A C34A 86.6(7) . . ?
C31 C32A C34A 119.6(7) . . ?
C31 C32A C34 94.4(6) . . ?
C32 C32A C33 95.2(7) . . ?
C34A C32A C33 88.0(6) . . ?
C34 C32A C33 91.1(5) . . ?
C35A C33A C31 120.1(7) . . ?
C35A C33A C33 88.2(6) . . ?
C31 C33A C35 88.0(5) . . ?
C36 C34A C32A 121.2(7) . . ?
C36 C34A C32 95.6(6) . . ?
C32A C34A C35 89.4(6) . . ?
C32 C34A C35 94.3(5) . . ?
C33A C35A C36 119.0(7) . . ?
C33A C35A C35 90.0(6) . . ?
C36 C35A C33 86.5(5) . . ?
C34 C32 C31 119.4(6) . . ?
C31 C32 C34A 93.0(5) . . ?
C35 C33 C31 122.5(6) . . ?
C35 C33 C32A 92.2(6) . . ?
C31 C33 C35A 90.1(5) . . ?
C32A C33 C35A 91.8(5) . . ?
C36 C34 C32 120.7(6) . . ?
C36 C34 C32A 93.0(5) . . ?
C33 C35 C36 119.6(6) . . ?
C33 C35 C34A 90.3(5) . . ?
C35A C35 C34A 88.8(6) . . ?
C36 C35 C33A 89.3(5) . . ?
C34A C35 C33A 89.0(5) . . ?
C34A C36 C35 90.2(5) . . ?
C34 C36 C35 120.3(5) . . ?
C34A C36 C35A 119.2(5) . . ?
C34 C36 C35A 93.1(5) . . ?
C34A C36 S6 120.9(4) . . ?
C34 C36 S6 121.3(4) . . ?
C35 C36 S6 118.0(4) . . ?
C35A C36 S6 119.9(4) . . ?
C37 C38 C39 120.8(7) . . ?
C38 C39 N13 112.4(9) . . ?
N14 C41 C42 107.9(10) . . ?
C43 C42 C41 118.4(14) . . ?
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 N5 1.950(3) . ?
Co1 N3 1.954(3) . ?
Co1 N2 1.962(3) . ?
Co1 N4 1.965(3) . ?
Co1 N6 1.975(3) . ?
Co1 N1 1.981(3) . ?
Co2 N11 1.943(3) . ?
Co2 N12 1.955(3) . ?
Co2 N10 1.965(3) . ?
Co2 N7 1.966(3) . ?
Co2 N9 1.968(3) . ?
Co2 N8 1.968(3) . ?
S1 O1 1.447(3) . ?
S1 O3 1.454(3) . ?
S1 O2 1.458(3) . ?
S1 C1 1.768(4) . ?
S2 O6 1.455(3) . ?
S2 O4 1.461(3) . ?
S2 O5 1.469(3) . ?
S2 C12 1.771(3) . ?
S3 O9 1.431(3) . ?
S3 O8 1.460(4) . ?
S3 O7 1.472(3) . ?
S3 C13 1.767(4) . ?
S4 O12 1.428(3) . ?
S4 O11 1.446(3) . ?
S4 O10 1.457(3) . ?
S4 C24 1.783(4) . ?
S5 O15 1.448(3) . ?
S5 O13 1.461(3) . ?
S5 O14 1.463(3) . ?
S5 C25 1.773(4) . ?
S6 O18 1.446(3) . ?
S6 O16 1.452(3) . ?
S6 O17 1.453(3) . ?
S6 C36 1.766(3) . ?
N13 N13 0.76(3) 2_656 ?
N13 C39 1.47(3) . ?
N14 C45 1.483(16) . ?
N14 C41 1.539(17) . ?
C1 C3 1.285(12) . ?
C1 C2A 1.327(10) . ?
C1 C3A 1.454(11) . ?
C1 C2 1.490(12) . ?
C2 C2A 0.719(10) . ?
C2 C4 1.393(10) . ?
C2 C4A 1.614(12) . ?
C3 C3A 0.661(10) . ?
C3 C5 1.437(14) . ?
C3 C5A 1.563(14) . ?
C4 C4A 0.783(10) . ?
C4 C6 1.452(11) . ?
C4 C2A 1.533(11) . ?
C5 C5A 0.639(11) . ?
C5 C6 1.309(13) . ?
C5 C3A 1.524(14) . ?
C2A C4A 1.375(11) . ?
C3A C5A 1.363(15) . ?
C4A C6 1.325(9) . ?
C5A C6 1.487(14) . ?
C6 C7 1.497(5) . ?
C7 C8 1.372(6) . ?
C7 C9 1.380(6) . ?
C8 C10 1.384(5) . ?
C9 C11 1.379(6) . ?
C10 C12 1.393(6) . ?
C11 C12 1.369(6) . ?
C13 C14 1.375(6) . ?
C13 C15 1.387(5) . ?
C14 C16 1.377(6) . ?
C15 C17 1.386(6) . ?
C16 C18 1.382(6) . ?
C17 C18 1.401(6) . ?
C18 C19 1.471(6) . ?
C19 C20 1.389(6) . ?
C19 C21 1.397(6) . ?
C20 C22 1.384(6) . ?
C21 C23 1.362(6) . ?
C22 C24 1.378(6) . ?
C23 C24 1.395(6) . ?
C25 C26 1.369(6) . ?
C25 C27 1.386(5) . ?
C26 C28 1.399(5) . ?
C27 C29 1.395(5) . ?
C28 C30 1.407(6) . ?
C29 C30 1.382(6) . ?
C30 C31 1.491(5) . ?
C31 C32A 1.350(10) . ?
C31 C33A 1.409(9) . ?
C31 C32 1.415(8) . ?
C31 C33 1.421(8) . ?
C32A C34A 1.425(10) . ?
C33A C35A 1.384(10) . ?
C34A C36 1.344(9) . ?
C35A C36 1.443(8) . ?
C32 C34 1.396(9) . ?
C33 C35 1.339(10) . ?
C34 C36 1.369(8) . ?
C35 C36 1.390(8) . ?
C37 C38 1.417(13) . ?
C37 C38 1.422(13) 2_656 ?
C38 C37 1.422(13) 2_656 ?
C38 C39 1.457(10) . ?
C39 N13 1.52(2) 2_656 ?
C41 C42 1.56(2) . ?
C42 C43 1.35(2) . ?
C43 C44 1.415(17) . ?
C44 C45 1.479(15) . ?
