#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319171.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_4319171
loop_
_publ_author_name
'Nicholas P. Chatterton'
'David M. L. Goodgame'
'David A. Grachvogel'
'Izhar Hussain'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Influence of the Counteranion on the Formation of Polymeric Networks by
 Metal Complexes of Hexamethylenebis(acetamide)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              312
_journal_page_last               317
_journal_paper_doi               10.1021/ic000673i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C34 H60 Co2 N10 O6 S4'
_chemical_formula_weight         951.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                94.01(2)
_cell_angle_beta                 103.75(2)
_cell_angle_gamma                111.80(2)
_cell_formula_units_Z            2
_cell_length_a                   11.528(3)
_cell_length_b                   11.791(3)
_cell_length_c                   20.334(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.42
_cell_measurement_theta_min      5.27
_cell_volume                     2454.1(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9052
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        6.13
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.8733
_exptl_absorpt_correction_T_min  0.7493
_exptl_absorpt_correction_type   'Face-indexed numerical'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plates
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8596
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_obs          0.0794
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1326P)²+0.4040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2553
_refine_ls_wR_factor_obs         0.2042
_reflns_number_observed          4844
_reflns_number_total             8597
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000673i_1.cif
_cod_data_source_block           DMLG9901
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1326P)^2^+0.4040P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1326P)^2^+0.4040P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2454.1(10)
_cod_original_formula_sum        'C34 H60 N10 O6 S4 Co2'
_cod_database_code               4319171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.03778(10) 0.32154(11) 0.26305(6) 0.0819(3) Uani 1 d . .
Co2 Co 0.5000 0.0000 0.5000 0.0589(3) Uani 1 d S .
Co3 Co 0.5000 0.5000 1.0000 0.0612(3) Uani 1 d S .
C1 C 0.3161(13) 0.1915(12) 0.4224(7) 0.124(4) Uani 1 d . .
H1A H 0.2887(95) 0.2554(51) 0.4350(38) 0.186 Uiso 1 calc R .
H1B H 0.2725(81) 0.1549(23) 0.3749(8) 0.186 Uiso 1 calc R .
H1C H 0.4086(16) 0.2268(69) 0.4292(41) 0.186 Uiso 1 calc R .
O2 O 0.3215(5) 0.0124(5) 0.4639(3) 0.0772(13) Uani 1 d . .
C2 C 0.2835(6) 0.0964(7) 0.4651(4) 0.074(2) Uani 1 d . .
N3 N 0.2135(7) 0.1077(7) 0.5061(4) 0.087(2) Uani 1 d D .
H3A H 0.1901(92) 0.1725(61) 0.5078(50) 0.104 Uiso 1 d D .
C4 C 0.1754(14) 0.0230(13) 0.5517(7) 0.127(4) Uani 1 d . .
H4A H 0.2321(14) -0.0213(13) 0.5598(7) 0.152 Uiso 1 calc R .
H4B H 0.0870(14) -0.0374(13) 0.5306(7) 0.152 Uiso 1 calc R .
C5 C 0.1831(17) 0.0917(13) 0.6204(7) 0.144(5) Uani 1 d . .
H5A H 0.2719(17) 0.1519(13) 0.6408(7) 0.173 Uiso 1 calc R .
H5B H 0.1277(17) 0.1371(13) 0.6114(7) 0.173 Uiso 1 calc R .
C6 C 0.1466(23) 0.0165(18) 0.6679(8) 0.184(8) Uani 1 d . .
H6A H 0.1941(23) -0.0366(18) 0.6709(8) 0.221 Uiso 1 calc R .
H6B H 0.0551(23) -0.0371(18) 0.6482(8) 0.221 Uiso 1 calc R .
C7 C 0.1618(24) 0.0672(16) 0.7365(10) 0.193(8) Uani 1 d . .
H7A H 0.2494(24) 0.0819(16) 0.7632(10) 0.232 Uiso 1 calc R .
H7B H 0.1026(24) 0.0031(16) 0.7543(10) 0.232 Uiso 1 calc R .
C8 C 0.1426(18) 0.1779(16) 0.7515(9) 0.162(6) Uani 1 d . .
H8A H 0.0556(18) 0.1664(16) 0.7255(9) 0.194 Uiso 1 calc R .
H8B H 0.2044(18) 0.2455(16) 0.7370(9) 0.194 Uiso 1 calc R .
C9 C 0.1596(11) 0.2127(12) 0.8282(7) 0.129(4) Uani 1 d . .
H9A H 0.0934(11) 0.1478(12) 0.8418(7) 0.154 Uiso 1 calc R .
H9B H 0.2440(11) 0.2178(12) 0.8543(7) 0.154 Uiso 1 calc R .
N10 N 0.1503(7) 0.3261(8) 0.8443(4) 0.097(2) Uani 1 d D .
H10A H 0.0630(34) 0.3026(97) 0.8276(51) 0.116 Uiso 1 d D .
O11 O 0.3584(4) 0.4289(5) 0.9032(3) 0.0787(13) Uani 1 d . .
C11 C 0.2489(7) 0.4290(8) 0.8809(4) 0.076(2) Uani 1 d . .
C12 C 0.2195(10) 0.5375(11) 0.8926(6) 0.113(3) Uani 1 d . .
H12A H 0.1295(25) 0.5174(28) 0.8696(42) 0.169 Uiso 1 calc R .
H12B H 0.2737(66) 0.6043(30) 0.8749(44) 0.169 Uiso 1 calc R .
H12C H 0.2358(89) 0.5623(54) 0.9410(7) 0.169 Uiso 1 calc R .
C13 C 0.4392(10) -1.0324(8) 0.3172(4) 0.097(3) Uani 1 d . .
H13A H 0.4271(54) -1.0214(31) 0.2701(5) 0.146 Uiso 1 calc R .
H13B H 0.3601(20) -1.0459(43) 0.3293(28) 0.146 Uiso 1 calc R .
H13C H 0.4610(35) -1.1028(15) 0.3230(31) 0.146 Uiso 1 calc R .
O14 O 0.5710(5) -0.9064(5) 0.4260(3) 0.0753(12) Uani 1 d . .
C14 C 0.5460(7) -0.9199(7) 0.3621(4) 0.072(2) Uani 1 d . .
N15 N 0.6113(7) -0.8328(7) 0.3328(4) 0.085(2) Uani 1 d D .
H15A H 0.6003(93) -0.8171(90) 0.2905(23) 0.102 Uiso 1 d D .
C16 C 0.7198(8) -0.7188(9) 0.3682(5) 0.096(3) Uani 1 d . .
H16A H 0.7997(8) -0.7224(9) 0.3628(5) 0.115 Uiso 1 calc R .
H16B H 0.7265(8) -0.7095(9) 0.4170(5) 0.115 Uiso 1 calc R .
C17 C 0.7041(9) -0.6062(8) 0.3406(5) 0.093(2) Uani 1 d . .
H17A H 0.7830(9) -0.5329(8) 0.3623(5) 0.111 Uiso 1 calc R .
H17B H 0.6939(9) -0.6177(8) 0.2916(5) 0.111 Uiso 1 calc R .
C18 C 0.5888(10) -0.5848(12) 0.3532(7) 0.131(5) Uani 1 d . .
H18A H 0.5095(10) -0.6524(12) 0.3254(7) 0.158 Uiso 1 calc R .
H18B H 0.5915(10) -0.5882(12) 0.4010(7) 0.158 Uiso 1 calc R .
C19 C 0.5815(12) -0.4711(13) 0.3385(9) 0.164(7) Uani 1 d . .
H19A H 0.5808(12) -0.4663(13) 0.2910(9) 0.196 Uiso 1 calc R .
H19B H 0.6592(12) -0.4030(13) 0.3673(9) 0.196 Uiso 1 calc R .
C20 C 0.4618(13) -0.4546(19) 0.3498(13) 0.245(14) Uani 1 d . .
H20A H 0.4159(13) -0.4463(19) 0.3051(13) 0.294 Uiso 1 calc R .
H20B H 0.4081(13) -0.5348(19) 0.3580(13) 0.294 Uiso 1 calc R .
C21 C 0.4530(13) -0.3899(16) 0.3848(13) 0.246(14) Uani 1 d . .
H21A H 0.5064(13) -0.3095(16) 0.3768(13) 0.295 Uiso 1 calc R .
H21B H 0.4986(13) -0.3981(16) 0.4297(13) 0.295 Uiso 1 calc R .
N22 N 0.3362(8) -0.3762(8) 0.3947(6) 0.131(4) Uani 1 d D .
H22A H 0.2689(90) -0.4489(66) 0.3856(70) 0.157 Uiso 1 d D .
O23 O 0.4372(4) -0.1794(4) 0.4424(2) 0.0711(12) Uani 1 d . .
C23 C 0.3370(7) -0.2727(7) 0.4205(4) 0.076(2) Uani 1 d . .
C24 C 0.2068(8) -0.2774(9) 0.4215(6) 0.101(3) Uani 1 d . .
H24A H 0.1410(12) -0.3574(28) 0.3986(39) 0.152 Uiso 1 calc R .
H24B H 0.1902(35) -0.2144(52) 0.3984(38) 0.152 Uiso 1 calc R .
H24C H 0.2049(28) -0.2634(78) 0.4683(6) 0.152 Uiso 1 calc R .
C25 C 0.4486(12) 0.7345(12) 1.1040(7) 0.138(5) Uani 1 d . .
H25A H 0.3562(16) 0.7061(108) 1.0839(12) 0.207 Uiso 1 calc R .
H25B H 0.4791(89) 0.8089(29) 1.1371(35) 0.207 Uiso 1 calc R .
H25C H 0.4672(95) 0.6717(81) 1.1264(41) 0.207 Uiso 1 calc R .
O26 O 0.5039(5) 0.6784(5) 1.0037(3) 0.0869(15) Uani 1 d . .
C26 C 0.5151(8) 0.7604(8) 1.0494(5) 0.091(2) Uani 1 d . .
N27 N 0.5900(9) 0.8776(8) 1.0491(5) 0.116(3) Uani 1 d D .
H27A H 0.5984(128) 0.9235(105) 1.0876(39) 0.139 Uiso 1 d D .
C28 C 0.6631(15) 0.9153(12) 1.0013(7) 0.149(6) Uani 1 d . .
H28A H 0.6076(15) 0.9246(12) 0.9599(7) 0.179 Uiso 1 calc R .
H28B H 0.6917(15) 0.8513(12) 0.9889(7) 0.179 Uiso 1 calc R .
C29 C 0.7784(20) 1.0340(19) 1.0297(11) 0.200(9) Uani 1 d . .
H29A H 0.7538(20) 1.0910(19) 1.0541(11) 0.240 Uiso 1 calc R .
H29B H 0.8452(20) 1.0189(19) 1.0624(11) 0.240 Uiso 1 calc R .
C30 C 0.8273(30) 1.0862(21) 0.9806(12) 0.254(14) Uani 1 d . .
H30A H 0.7701(30) 1.1222(21) 0.9563(12) 0.305 Uiso 1 calc R .
H30B H 0.8253(30) 1.0212(21) 0.9478(12) 0.305 Uiso 1 calc R .
C31 C 0.9806(20) 1.1972(22) 1.0068(9) 0.191(8) Uani 1 d . .
H31A H 1.0395(20) 1.1686(22) 1.0363(9) 0.230 Uiso 1 calc R .
H31B H 1.0127(20) 1.2220(22) 0.9678(9) 0.230 Uiso 1 calc R .
C32 C 0.9681(14) 1.2888(17) 1.0407(10) 0.175(7) Uani 1 d . .
H32A H 0.9497(14) 1.2678(17) 1.0834(10) 0.209 Uiso 1 calc R .
H32B H 0.8974(14) 1.3064(17) 1.0134(10) 0.209 Uiso 1 calc R .
C33 C 1.0999(11) 1.4032(14) 1.0554(8) 0.139(5) Uani 1 d . .
H33A H 1.1208(11) 1.4186(14) 1.0125(8) 0.166 Uiso 1 calc R .
H33B H 1.0921(11) 1.4759(14) 1.0757(8) 0.166 Uiso 1 calc R .
N34 N 1.2042(9) 1.3816(12) 1.1020(5) 0.135(4) Uani 1 d D .
H34A H 1.1899(139) 1.3372(116) 1.1364(52) 0.162 Uiso 1 d D .
O35 O 1.3447(5) 1.4430(5) 1.0411(3) 0.0820(14) Uani 1 d . .
C35 C 1.3197(8) 1.3968(10) 1.0913(4) 0.093(3) Uani 1 d . .
C36 C 1.4117(11) 1.3720(13) 1.1441(6) 0.121(4) Uani 1 d . .
H36A H 1.3664(18) 1.3211(80) 1.1724(33) 0.181 Uiso 1 calc R .
H36B H 1.4759(58) 1.4489(14) 1.1720(32) 0.181 Uiso 1 calc R .
H36C H 1.4539(72) 1.3295(83) 1.1230(6) 0.181 Uiso 1 calc R .
N100 N 0.0745(7) 0.3468(8) 0.3639(4) 0.097(2) Uani 1 d . .
C102 C 0.0836(7) 0.3448(8) 0.4198(5) 0.080(2) Uani 1 d . .
S103 S 0.0971(4) 0.3436(3) 0.50045(14) 0.1208(10) Uani 1 d . .
N104 N 0.1003(7) 0.4813(8) 0.2359(4) 0.096(2) Uani 1 d . .
C105 C 0.1317(7) 0.5784(10) 0.2194(5) 0.089(2) Uani 1 d . .
S106 S 0.1714(3) 0.7095(3) 0.1945(2) 0.1281(11) Uani 1 d . .
N107 N -0.1496(7) 0.2352(8) 0.2201(4) 0.096(2) Uani 1 d . .
C108 C -0.2585(8) 0.1835(8) 0.1954(4) 0.076(2) Uani 1 d . .
S109 S -0.4142(2) 0.1151(3) 0.16153(13) 0.1045(8) Uani 1 d . .
N110 N 0.1263(9) 0.2223(10) 0.2318(5) 0.112(3) Uani 1 d . .
C111 C 0.1589(8) 0.1512(8) 0.2187(4) 0.073(2) Uani 1 d . .
S112 S 0.2051(6) 0.0517(5) 0.1910(3) 0.181(2) Uani 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'
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
_geom_angle_publ_flag
N104 Co1 N107 109.7(3) . . ?
N104 Co1 N100 108.4(4) . . ?
N107 Co1 N100 109.8(3) . . ?
N104 Co1 N110 109.0(4) . . ?
N107 Co1 N110 108.8(4) . . ?
N100 Co1 N110 111.1(4) . . ?
O14 Co2 O14 180.000(1) 1_565 2_646 ?
O14 Co2 O2 91.8(2) 1_565 . ?
O14 Co2 O2 88.2(2) 2_646 . ?
O14 Co2 O2 88.2(2) 1_565 2_656 ?
O14 Co2 O2 91.8(2) 2_646 2_656 ?
O2 Co2 O2 180.000(1) . 2_656 ?
O14 Co2 O23 84.9(2) 1_565 2_656 ?
O14 Co2 O23 95.1(2) 2_646 2_656 ?
O2 Co2 O23 85.7(2) . 2_656 ?
O2 Co2 O23 94.3(2) 2_656 2_656 ?
O14 Co2 O23 95.1(2) 1_565 . ?
O14 Co2 O23 84.9(2) 2_646 . ?
O2 Co2 O23 94.3(2) . . ?
O2 Co2 O23 85.7(2) 2_656 . ?
O23 Co2 O23 180.0 2_656 . ?
O35 Co3 O35 180.000(2) 2_777 1_445 ?
O35 Co3 O26 88.5(2) 2_777 . ?
O35 Co3 O26 91.5(2) 1_445 . ?
O35 Co3 O26 91.5(2) 2_777 2_667 ?
O35 Co3 O26 88.5(2) 1_445 2_667 ?
O26 Co3 O26 180.000(2) . 2_667 ?
O35 Co3 O11 85.8(2) 2_777 2_667 ?
O35 Co3 O11 94.2(2) 1_445 2_667 ?
O26 Co3 O11 85.4(2) . 2_667 ?
O26 Co3 O11 94.6(2) 2_667 2_667 ?
O35 Co3 O11 94.2(2) 2_777 . ?
O35 Co3 O11 85.8(2) 1_445 . ?
O26 Co3 O11 94.6(2) . . ?
O26 Co3 O11 85.4(2) 2_667 . ?
O11 Co3 O11 180.000(2) 2_667 . ?
C2 O2 Co2 134.9(5) . . ?
O2 C2 N3 122.1(8) . . ?
O2 C2 C1 121.5(8) . . ?
N3 C2 C1 116.4(8) . . ?
C2 N3 C4 123.0(8) . . ?
N3 C4 C5 110.9(10) . . ?
C6 C5 C4 115.0(13) . . ?
C5 C6 C7 121.8(18) . . ?
C6 C7 C8 121.2(19) . . ?
C7 C8 C9 112.1(15) . . ?
N10 C9 C8 112.7(13) . . ?
C11 N10 C9 124.7(8) . . ?
C11 O11 Co3 132.5(5) . . ?
O11 C11 N10 119.9(8) . . ?
O11 C11 C12 123.6(8) . . ?
N10 C11 C12 116.5(7) . . ?
C14 O14 Co2 138.7(5) . 1_545 ?
O14 C14 N15 120.6(7) . . ?
O14 C14 C13 121.5(7) . . ?
N15 C14 C13 118.0(7) . . ?
C14 N15 C16 125.5(7) . . ?
N15 C16 C17 111.6(8) . . ?
C18 C17 C16 113.5(9) . . ?
C19 C18 C17 115.8(11) . . ?
C18 C19 C20 114.2(16) . . ?
C21 C20 C19 131.4(14) . . ?
C20 C21 N22 130.3(15) . . ?
C23 N22 C21 123.4(9) . . ?
C23 O23 Co2 138.3(5) . . ?
O23 C23 N22 122.1(8) . . ?
O23 C23 C24 123.3(7) . . ?
N22 C23 C24 114.5(7) . . ?
C26 O26 Co3 135.4(6) . . ?
O26 C26 N27 118.4(10) . . ?
O26 C26 C25 123.2(9) . . ?
N27 C26 C25 118.4(10) . . ?
C26 N27 C28 124.3(10) . . ?
N27 C28 C29 112.1(13) . . ?
C30 C29 C28 112.2(18) . . ?
C29 C30 C31 116.5(19) . . ?
C32 C31 C30 103.3(18) . . ?
C31 C32 C33 106.5(17) . . ?
N34 C33 C32 110.6(13) . . ?
C35 N34 C33 125.5(9) . . ?
C35 O35 Co3 137.4(6) . 1_665 ?
O35 C35 N34 117.7(9) . . ?
O35 C35 C36 124.5(8) . . ?
N34 C35 C36 117.4(8) . . ?
C102 N100 Co1 170.5(8) . . ?
N100 C102 S103 179.4(9) . . ?
C105 N104 Co1 176.3(8) . . ?
N104 C105 S106 178.1(9) . . ?
C108 N107 Co1 179.1(8) . . ?
N107 C108 S109 177.6(8) . . ?
C111 N110 Co1 166.9(8) . . ?
N110 C111 S112 173.4(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
Co1 N104 1.924(9) . ?
Co1 N107 1.952(8) . ?
Co1 N100 1.969(8) . ?
Co1 N110 1.976(11) . ?
Co2 O14 2.074(5) 1_565 ?
Co2 O14 2.074(5) 2_646 ?
Co2 O2 2.077(5) . ?
Co2 O2 2.077(5) 2_656 ?
Co2 O23 2.117(5) 2_656 ?
Co2 O23 2.117(5) . ?
Co3 O35 2.062(5) 2_777 ?
Co3 O35 2.062(5) 1_445 ?
Co3 O26 2.083(6) . ?
Co3 O26 2.083(6) 2_667 ?
Co3 O11 2.114(5) 2_667 ?
Co3 O11 2.114(5) . ?
C1 C2 1.460(13) . ?
O2 C2 1.224(9) . ?
C2 N3 1.322(10) . ?
N3 C4 1.431(13) . ?
C4 C5 1.53(2) . ?
C5 C6 1.39(2) . ?
C6 C7 1.42(2) . ?
C7 C8 1.43(2) . ?
C8 C9 1.53(2) . ?
C9 N10 1.403(15) . ?
N10 C11 1.329(11) . ?
O11 C11 1.236(9) . ?
C11 C12 1.458(14) . ?
C13 C14 1.481(11) . ?
O14 C14 1.247(9) . ?
O14 Co2 2.074(5) 1_545 ?
C14 N15 1.303(10) . ?
N15 C16 1.442(11) . ?
C16 C17 1.530(14) . ?
C17 C18 1.516(14) . ?
C18 C19 1.42(2) . ?
C19 C20 1.53(2) . ?
C20 C21 1.06(2) . ?
C21 N22 1.47(2) . ?
N22 C23 1.290(11) . ?
O23 C23 1.218(9) . ?
C23 C24 1.487(11) . ?
C25 C26 1.48(2) . ?
O26 C26 1.241(11) . ?
C26 N27 1.331(13) . ?
N27 C28 1.42(2) . ?
C28 C29 1.48(2) . ?
C29 C30 1.34(3) . ?
C30 C31 1.69(3) . ?
C31 C32 1.31(2) . ?
C32 C33 1.56(2) . ?
C33 N34 1.46(2) . ?
N34 C35 1.348(12) . ?
O35 C35 1.234(10) . ?
O35 Co3 2.062(5) 1_665 ?
C35 C36 1.448(14) . ?
N100 C102 1.121(11) . ?
C102 S103 1.611(10) . ?
N104 C105 1.164(12) . ?
C105 S106 1.598(11) . ?
N107 C108 1.135(10) . ?
C108 S109 1.614(9) . ?
N110 C111 1.080(12) . ?
C111 S112 1.578(9) . ?
