#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/51/4315109.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_4315109
loop_
_publ_author_name
'Xia Li'
'Benlai Wu'
'Ruiying Wang'
'Hongyun Zhang'
'Caoyuan Niu'
'Yunyin Niu'
'Hongwei Hou'
_publ_section_title
;
 Hierarchical Assembly of Extended Coordination Networks Constructed by
 Novel Metallacalix[4]arenes Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2600
_journal_page_last               2613
_journal_paper_doi               10.1021/ic901113p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C110 H87 Co8 N30 O42.5'
_chemical_formula_weight         2980.54
_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                 110.6420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.8249(19)
_cell_length_b                   11.1266(7)
_cell_length_c                   40.606(2)
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.33
_cell_volume                     13878.4(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXL97
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            47492
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6052
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.146
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         11772
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0601
_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)+(0.1166P)²+9.9832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                8532
_reflns_number_total             11772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901113p_si_002_2.cif
_cod_data_source_block           2:
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 
;
_cod_original_cell_volume        13878.3(14)
_cod_original_formula_sum        'C110 H87 Co8 N30 O42.50'
_cod_database_code               4315109
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 0.188563(18) 0.25853(5) 0.217279(15) 0.03469(17) Uani 1 1 d . . .
Co2 Co 0.297543(18) 0.32058(6) 0.116893(15) 0.03637(18) Uani 1 1 d . . .
Co3 Co 0.122747(18) 0.15320(6) 0.011651(16) 0.03672(18) Uani 1 1 d . . .
Co4 Co 0.006511(19) 0.11217(6) 0.101401(16) 0.04181(19) Uani 1 1 d . . .
O1 O 0.17821(10) 0.4411(3) 0.21587(8) 0.0427(7) Uani 1 1 d . . .
O2 O 0.19194(11) 0.6166(3) 0.19669(9) 0.0487(8) Uani 1 1 d . . .
O3 O 0.22631(12) 0.6885(3) 0.15531(9) 0.0528(9) Uani 1 1 d . . .
O4 O 0.26539(13) 0.6248(3) 0.12525(9) 0.0528(9) Uani 1 1 d . . .
O5 O 0.33398(10) 0.2324(3) 0.08933(9) 0.0466(8) Uani 1 1 d . . .
O6 O 0.32860(10) 0.1154(3) 0.04384(9) 0.0476(8) Uani 1 1 d . . .
O7 O 0.26868(10) 0.0309(3) -0.00658(9) 0.0486(8) Uani 1 1 d . . .
O8 O 0.19691(11) 0.0294(3) -0.02941(9) 0.0500(8) Uani 1 1 d . . .
O9 O 0.01956(11) 0.2430(4) -0.05157(9) 0.0548(9) Uani 1 1 d . . .
O10 O -0.04203(11) 0.2621(4) -0.04220(9) 0.0583(10) Uani 1 1 d . . .
O11 O -0.07421(11) 0.2163(5) 0.00260(10) 0.0683(12) Uani 1 1 d . . .
O12 O -0.04925(11) 0.1595(4) 0.05834(10) 0.0615(11) Uani 1 1 d . . .
O13 O 0.04161(16) -0.1592(4) 0.14986(15) 0.0905(16) Uani 1 1 d . . .
O14 O 0.10511(15) -0.2011(4) 0.18752(14) 0.0813(13) Uani 1 1 d . . .
O15 O 0.17251(12) -0.1020(3) 0.22322(13) 0.0703(12) Uani 1 1 d . . .
O16 O 0.20172(10) 0.0781(3) 0.22808(8) 0.0430(7) Uani 1 1 d . . .
O17 O 0.24868(10) 0.2813(3) 0.25899(9) 0.0488(8) Uani 1 1 d . . .
H17A H 0.2586 0.2138 0.2672 0.073 Uiso 1 1 calc R . .
O18 O 0.31072(11) 0.4841(3) 0.09822(9) 0.0476(8) Uani 1 1 d . . .
H18A H 0.2981 0.5395 0.1050 0.071 Uiso 1 1 calc R . .
O19 O 0.10485(13) 0.2690(6) -0.03006(12) 0.0934(18) Uani 1 1 d D . .
H19A H 0.0776 0.2696 -0.0395 0.140 Uiso 1 1 calc R . .
O20 O 0.12074(14) 0.0126(5) -0.02157(14) 0.0924(17) Uani 1 1 d . . .
H20A H 0.1442 0.0100 -0.0255 0.139 Uiso 1 1 calc R . .
O21 O -0.01930(14) -0.0593(4) 0.09770(11) 0.0674(11) Uani 1 1 d D . .
H21A H -0.0024 -0.1029 0.1136 0.101 Uiso 1 1 calc R . .
N1 N 0.22207(11) 0.3178(3) 0.18197(9) 0.0338(8) Uani 1 1 d . . .
N2 N 0.25872(12) 0.3793(3) 0.14732(9) 0.0342(8) Uani 1 1 d . . .
N3 N 0.28617(12) 0.1561(3) 0.13912(10) 0.0395(9) Uani 1 1 d . . .
N4 N 0.24823(11) 0.2715(3) 0.06788(9) 0.0325(8) Uani 1 1 d . . .
N5 N 0.19164(11) 0.1915(3) 0.02377(9) 0.0339(8) Uani 1 1 d . . .
N6 N 0.13185(12) 0.3106(4) 0.04471(11) 0.0429(9) Uani 1 1 d . . .
N7 N 0.13724(11) 0.0369(4) 0.05614(11) 0.0428(9) Uani 1 1 d . . .
N8 N 0.05895(11) 0.1245(3) 0.01480(9) 0.0354(8) Uani 1 1 d . . .
N9 N 0.02817(11) 0.0926(4) 0.05596(10) 0.0390(9) Uani 1 1 d . . .
N10 N 0.03349(12) 0.2892(4) 0.11029(10) 0.0443(9) Uani 1 1 d . . .
N11 N 0.06709(11) 0.0866(3) 0.14492(10) 0.0375(8) Uani 1 1 d . . .
N12 N 0.13058(11) 0.1727(3) 0.17827(9) 0.0356(8) Uani 1 1 d . . .
N13 N 0.15262(12) 0.2458(4) 0.25366(11) 0.0433(9) Uani 1 1 d . . .
N14 N 0.02864(13) 0.1530(4) 0.36362(11) 0.0524(11) Uani 1 1 d . . .
N15 N 0.35632(15) 0.3399(4) 0.16102(12) 0.0623(13) Uani 1 1 d D . .
C1 C 0.19502(14) 0.5038(4) 0.19838(12) 0.0371(10) Uani 1 1 d . . .
C2 C 0.21869(14) 0.4397(4) 0.17863(11) 0.0339(9) Uani 1 1 d . . .
C3 C 0.24089(13) 0.4778(4) 0.15699(11) 0.0326(9) Uani 1 1 d . . .
C4 C 0.24506(16) 0.6013(4) 0.14466(12) 0.0424(11) Uani 1 1 d . . .
C5 C 0.24701(14) 0.2858(4) 0.16315(11) 0.0351(9) Uani 1 1 d . . .
C6 C 0.26335(15) 0.1656(4) 0.16106(12) 0.0397(10) Uani 1 1 d . . .
C7 C 0.2589(2) 0.0686(5) 0.18097(17) 0.0607(15) Uani 1 1 d . . .
H7A H 0.2437 0.0778 0.1969 0.073 Uiso 1 1 calc R . .
C8 C 0.2763(2) -0.0400(5) 0.17771(17) 0.0669(16) Uani 1 1 d . . .
H8A H 0.2728 -0.1073 0.1909 0.080 Uiso 1 1 calc R . .
C9 C 0.2989(2) -0.0510(5) 0.15521(17) 0.0638(15) Uani 1 1 d . . .
H9A H 0.3112 -0.1259 0.1525 0.077 Uiso 1 1 calc R . .
C10 C 0.30332(19) 0.0477(5) 0.13667(15) 0.0555(13) Uani 1 1 d . . .
H10A H 0.3193 0.0395 0.1213 0.067 Uiso 1 1 calc R . .
C11 C 0.31209(14) 0.1796(4) 0.06211(11) 0.0360(10) Uani 1 1 d . . .
C12 C 0.26435(13) 0.1932(4) 0.05021(11) 0.0337(9) Uani 1 1 d . . .
C13 C 0.22978(14) 0.1427(4) 0.02263(11) 0.0341(9) Uani 1 1 d . . .
C14 C 0.23097(15) 0.0630(4) -0.00589(11) 0.0384(10) Uani 1 1 d . . .
C15 C 0.20473(13) 0.2680(4) 0.05081(11) 0.0328(9) Uani 1 1 d . . .
C16 C 0.17335(14) 0.3493(4) 0.05685(11) 0.0358(10) Uani 1 1 d . . .
C17 C 0.18432(16) 0.4631(5) 0.07060(13) 0.0473(11) Uani 1 1 d . . .
H17B H 0.2138 0.4889 0.0788 0.057 Uiso 1 1 calc R . .
C18 C 0.15168(19) 0.5392(5) 0.07228(15) 0.0583(14) Uani 1 1 d . . .
H18 H 0.1584 0.6182 0.0815 0.070 Uiso 1 1 calc R . .
C19 C 0.10928(19) 0.4987(5) 0.06045(17) 0.0640(15) Uani 1 1 d . . .
H19 H 0.0863 0.5488 0.0615 0.077 Uiso 1 1 calc R . .
C20 C 0.10096(16) 0.3836(5) 0.04702(17) 0.0575(14) Uani 1 1 d . . .
H20B H 0.0718 0.3554 0.0391 0.069 Uiso 1 1 calc R . .
C21 C -0.00155(14) 0.2267(4) -0.03240(12) 0.0413(11) Uani 1 1 d . . .
C22 C 0.01708(13) 0.1695(4) 0.00219(11) 0.0361(10) Uani 1 1 d . . .
C23 C -0.00139(14) 0.1498(4) 0.02778(12) 0.0382(10) Uani 1 1 d . . .
C24 C -0.04474(15) 0.1774(5) 0.02950(13) 0.0480(12) Uani 1 1 d . . .
C25 C 0.06340(13) 0.0786(4) 0.04652(11) 0.0341(9) Uani 1 1 d . . .
C26 C 0.10292(13) 0.0142(4) 0.06660(11) 0.0351(9) Uani 1 1 d . . .
C27 C 0.10559(16) -0.0667(4) 0.09287(13) 0.0444(11) Uani 1 1 d . . .
H27A H 0.0811 -0.0814 0.0996 0.053 Uiso 1 1 calc R . .
C28 C 0.14456(19) -0.1266(5) 0.10939(15) 0.0580(14) Uani 1 1 d . . .
H28A H 0.1471 -0.1835 0.1274 0.070 Uiso 1 1 calc R . .
C29 C 0.17910(18) -0.1021(5) 0.09925(16) 0.0595(14) Uani 1 1 d . . .
H29A H 0.2062 -0.1410 0.1105 0.071 Uiso 1 1 calc R . .
C30 C 0.17438(17) -0.0211(5) 0.07271(16) 0.0607(15) Uani 1 1 d . . .
H30A H 0.1987 -0.0056 0.0658 0.073 Uiso 1 1 calc R . .
C31 C 0.07765(18) -0.1261(5) 0.16727(16) 0.0556(13) Uani 1 1 d . . .
C32 C 0.09255(14) -0.0003(4) 0.16671(12) 0.0382(10) Uani 1 1 d . . .
C33 C 0.13172(14) 0.0545(4) 0.18721(12) 0.0355(10) Uani 1 1 d . . .
C34 C 0.17083(15) 0.0065(4) 0.21425(13) 0.0419(11) Uani 1 1 d . . .
C35 C 0.09136(14) 0.1865(4) 0.15276(11) 0.0369(10) Uani 1 1 d . . .
C36 C 0.07265(14) 0.2999(4) 0.13530(12) 0.0392(10) Uani 1 1 d . . .
C37 C 0.09239(19) 0.4106(5) 0.14549(16) 0.0612(15) Uani 1 1 d . . .
H37A H 0.1205 0.4162 0.1631 0.073 Uiso 1 1 calc R . .
C38 C 0.0702(2) 0.5128(6) 0.12936(18) 0.0745(18) Uani 1 1 d . . .
H38A H 0.0824 0.5901 0.1364 0.089 Uiso 1 1 calc R . .
C39 C 0.0307(2) 0.5012(6) 0.10320(16) 0.0690(17) Uani 1 1 d . . .
H39A H 0.0159 0.5700 0.0909 0.083 Uiso 1 1 calc R . .
C40 C 0.01267(18) 0.3896(5) 0.09479(15) 0.0570(14) Uani 1 1 d . . .
H40A H -0.0156 0.3827 0.0774 0.068 Uiso 1 1 calc R . .
C41 C 0.11526(19) 0.3022(6) 0.24771(16) 0.0625(16) Uani 1 1 d . . .
H41A H 0.1054 0.3555 0.2282 0.075 Uiso 1 1 calc R . .
C42 C 0.0901(2) 0.2884(6) 0.26790(17) 0.0699(18) Uani 1 1 d . . .
H42A H 0.0630 0.3294 0.2617 0.084 Uiso 1 1 calc R . .
C43 C 0.16533(16) 0.1731(5) 0.28125(13) 0.0491(12) Uani 1 1 d . . .
H43A H 0.1920 0.1311 0.2862 0.059 Uiso 1 1 calc R . .
C44 C 0.14218(16) 0.1550(6) 0.30297(14) 0.0542(13) Uani 1 1 d . . .
H44A H 0.1527 0.1005 0.3221 0.065 Uiso 1 1 calc R . .
C45 C 0.10356(15) 0.2154(5) 0.29719(13) 0.0453(11) Uani 1 1 d . . .
C46 C 0.07741(16) 0.1958(5) 0.32014(13) 0.0472(12) Uani 1 1 d . . .
C47 C 0.03423(19) 0.2183(8) 0.30893(17) 0.077(2) Uani 1 1 d . . .
H47A H 0.0197 0.2490 0.2859 0.093 Uiso 1 1 calc R . .
C48 C 0.01084(18) 0.1963(7) 0.33137(16) 0.0721(19) Uani 1 1 d . . .
H48A H -0.0195 0.2134 0.3229 0.087 Uiso 1 1 calc R . .
C49 C 0.09646(18) 0.1528(7) 0.35396(15) 0.074(2) Uani 1 1 d . . .
H49A H 0.1267 0.1357 0.3630 0.089 Uiso 1 1 calc R . .
C50 C 0.0715(2) 0.1348(8) 0.37454(16) 0.085(2) Uani 1 1 d . . .
H50A H 0.0857 0.1077 0.3980 0.102 Uiso 1 1 calc R . .
C51 C 0.3645(3) 0.3436(7) 0.1943(2) 0.123(3) Uani 1 1 d DU . .
H51A H 0.3400 0.3321 0.2013 0.147 Uiso 1 1 calc R . .
C52 C 0.4029(3) 0.3615(8) 0.2209(3) 0.125(3) Uani 1 1 d DU . .
H52A H 0.4052 0.3628 0.2449 0.151 Uiso 1 1 calc R . .
C53 C 0.4382(2) 0.3778(6) 0.2109(2) 0.091(2) Uani 1 1 d D . .
H53A H 0.4661 0.3911 0.2283 0.110 Uiso 1 1 calc R . .
C54 C 0.4340(3) 0.3752(8) 0.1774(3) 0.135(4) Uani 1 1 d DU . .
H54A H 0.4587 0.3861 0.1706 0.162 Uiso 1 1 calc R . .
C55 C 0.3945(2) 0.3570(7) 0.1533(2) 0.109(3) Uani 1 1 d DU . .
H55A H 0.3920 0.3556 0.1292 0.130 Uiso 1 1 calc R . .
O22 O 0.1100(2) 0.5844(7) 0.2285(2) 0.068(4) Uani 0.25 1 d PRDU . .
H22A H 0.128(2) 0.605(7) 0.2486(10) 0.102 Uiso 1 1 d D . .
H18B H 0.303(2) 0.483(8) 0.074(2) 0.102 Uiso 1 1 d . . .
H22B H 0.0821(5) 0.593(7) 0.2211(19) 0.102 Uiso 1 1 d D . .
H19B H 0.116(2) 0.323(5) -0.0397(19) 0.102 Uiso 1 1 d D . .
H21B H -0.020(3) -0.129(3) 0.088(2) 0.102 Uiso 1 1 d 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'
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 Co1 O16 169.98(13) . . ?
O1 Co1 O17 90.14(14) . . ?
O16 Co1 O17 83.12(13) . . ?
O1 Co1 N1 78.52(12) . . ?
O16 Co1 N1 108.37(13) . . ?
O17 Co1 N1 86.91(13) . . ?
O1 Co1 N13 87.70(14) . . ?
O16 Co1 N13 85.18(14) . . ?
O17 Co1 N13 92.29(14) . . ?
N1 Co1 N13 166.19(14) . . ?
O1 Co1 N12 108.27(13) . . ?
O16 Co1 N12 78.23(13) . . ?
O17 Co1 N12 161.34(14) . . ?
N1 Co1 N12 99.46(13) . . ?
N13 Co1 N12 85.61(14) . . ?
O18 Co2 N15 88.58(16) . . ?
O18 Co2 N3 176.63(15) . . ?
N15 Co2 N3 88.41(17) . . ?
O18 Co2 O5 89.10(14) . . ?
N15 Co2 O5 88.78(16) . . ?
N3 Co2 O5 92.36(14) . . ?
O18 Co2 N4 94.04(14) . . ?
N15 Co2 N4 165.57(17) . . ?
N3 Co2 N4 89.24(14) . . ?
O5 Co2 N4 77.09(12) . . ?
O18 Co2 N2 100.62(14) . . ?
N15 Co2 N2 91.75(17) . . ?
N3 Co2 N2 77.95(13) . . ?
O5 Co2 N2 170.27(13) . . ?
N4 Co2 N2 101.69(13) . . ?
O19 Co3 O20 90.1(3) . . ?
O19 Co3 N7 175.61(17) . . ?
O20 Co3 N7 92.3(2) . . ?
O19 Co3 N6 86.6(2) . . ?
O20 Co3 N6 172.39(15) . . ?
N7 Co3 N6 91.42(16) . . ?
O19 Co3 N8 98.08(15) . . ?
O20 Co3 N8 96.83(14) . . ?
N7 Co3 N8 78.02(14) . . ?
N6 Co3 N8 90.44(14) . . ?
O19 Co3 N5 92.07(15) . . ?
O20 Co3 N5 95.04(15) . . ?
N7 Co3 N5 91.34(13) . . ?
N6 Co3 N5 78.24(14) . . ?
N8 Co3 N5 164.34(13) . . ?
O21 Co4 O12 87.50(18) . . ?
O21 Co4 N10 174.58(15) . . ?
O12 Co4 N10 95.56(16) . . ?
O21 Co4 N11 99.95(17) . . ?
O12 Co4 N11 172.48(16) . . ?
N10 Co4 N11 77.09(14) . . ?
O21 Co4 N14 86.68(17) . 2 ?
O12 Co4 N14 89.09(15) . 2 ?
N10 Co4 N14 88.90(16) . 2 ?
N11 Co4 N14 92.32(15) . 2 ?
O21 Co4 N9 95.32(15) . . ?
O12 Co4 N9 76.84(13) . . ?
N10 Co4 N9 89.74(15) . . ?
N11 Co4 N9 101.28(13) . . ?
N14 Co4 N9 165.67(16) 2 . ?
C1 O1 Co1 117.6(3) . . ?
C11 O5 Co2 115.5(3) . . ?
C24 O12 Co4 117.6(3) . . ?
C34 O16 Co1 116.5(3) . . ?
C5 N1 C2 104.5(3) . . ?
C5 N1 Co1 146.6(3) . . ?
C2 N1 Co1 108.8(3) . . ?
C5 N2 C3 105.0(3) . . ?
C5 N2 Co2 111.3(3) . . ?
C3 N2 Co2 143.7(3) . . ?
C10 N3 C6 117.4(4) . . ?
C10 N3 Co2 126.6(3) . . ?
C6 N3 Co2 115.5(3) . . ?
C12 N4 C15 104.5(3) . . ?
C12 N4 Co2 110.4(3) . . ?
C15 N4 Co2 143.0(3) . . ?
C15 N5 C13 104.3(3) . . ?
C15 N5 Co3 108.5(3) . . ?
C13 N5 Co3 142.8(3) . . ?
C20 N6 C16 118.5(4) . . ?
C20 N6 Co3 126.7(3) . . ?
C16 N6 Co3 112.8(3) . . ?
C30 N7 C26 117.6(4) . . ?
C30 N7 Co3 127.7(3) . . ?
C26 N7 Co3 114.5(3) . . ?
C25 N8 C22 104.5(3) . . ?
C25 N8 Co3 109.4(3) . . ?
C22 N8 Co3 141.4(3) . . ?
C25 N9 C23 104.0(4) . . ?
C25 N9 Co4 144.0(3) . . ?
C23 N9 Co4 108.1(3) . . ?
C36 N10 C40 118.5(5) . . ?
C36 N10 Co4 116.2(3) . . ?
C40 N10 Co4 125.1(4) . . ?
C35 N11 C32 104.7(4) . . ?
C35 N11 Co4 112.6(3) . . ?
C32 N11 Co4 142.4(3) . . ?
C35 N12 C33 104.1(4) . . ?
C35 N12 Co1 147.9(3) . . ?
C33 N12 Co1 106.8(3) . . ?
C41 N13 C43 116.1(4) . . ?
C41 N13 Co1 122.0(3) . . ?
C43 N13 Co1 121.7(3) . . ?
C48 N14 C50 115.5(4) . . ?
C48 N14 Co4 125.0(3) . 2 ?
C50 N14 Co4 119.5(4) . 2 ?
C51 N15 C55 111.1(7) . . ?
C51 N15 Co2 132.8(6) . . ?
C55 N15 Co2 116.0(4) . . ?
O1 C1 O2 122.9(4) . . ?
O1 C1 C2 117.2(4) . . ?
O2 C1 C2 119.9(4) . . ?
N1 C2 C3 108.9(4) . . ?
N1 C2 C1 117.7(4) . . ?
C3 C2 C1 133.4(4) . . ?
N2 C3 C2 108.1(4) . . ?
N2 C3 C4 123.1(4) . . ?
C2 C3 C4 128.8(4) . . ?
O4 C4 O3 118.8(4) . . ?
O4 C4 C3 123.3(4) . . ?
O3 C4 C3 117.9(4) . . ?
N2 C5 N1 113.5(4) . . ?
N2 C5 C6 120.6(4) . . ?
N1 C5 C6 125.8(4) . . ?
N3 C6 C7 121.2(4) . . ?
N3 C6 C5 114.3(4) . . ?
C7 C6 C5 124.4(4) . . ?
C8 C7 C6 120.0(5) . . ?
C7 C8 C9 119.2(5) . . ?
C10 C9 C8 118.9(5) . . ?
N3 C10 C9 123.3(5) . . ?
O5 C11 O6 123.6(4) . . ?
O5 C11 C12 117.4(4) . . ?
O6 C11 C12 119.0(4) . . ?
N4 C12 C13 109.0(4) . . ?
N4 C12 C11 117.5(4) . . ?
C13 C12 C11 133.5(4) . . ?
N5 C13 C12 107.7(4) . . ?
N5 C13 C14 122.7(4) . . ?
C12 C13 C14 129.3(4) . . ?
O8 C14 O7 120.4(4) . . ?
O8 C14 C13 121.3(4) . . ?
O7 C14 C13 118.2(4) . . ?
N5 C15 N4 114.6(4) . . ?
N5 C15 C16 119.6(4) . . ?
N4 C15 C16 125.4(4) . . ?
N6 C16 C17 121.9(4) . . ?
N6 C16 C15 115.1(4) . . ?
C17 C16 C15 122.7(4) . . ?
C16 C17 C18 119.0(5) . . ?
C19 C18 C17 119.1(5) . . ?
C18 C19 C20 118.4(5) . . ?
N6 C20 C19 123.1(5) . . ?
O9 C21 O10 120.3(4) . . ?
O9 C21 C22 122.4(4) . . ?
O10 C21 C22 117.3(4) . . ?
N8 C22 C23 107.8(4) . . ?
N8 C22 C21 122.5(4) . . ?
C23 C22 C21 129.7(4) . . ?
N9 C23 C22 109.3(4) . . ?
N9 C23 C24 117.8(4) . . ?
C22 C23 C24 132.9(4) . . ?
O12 C24 O11 124.3(4) . . ?
O12 C24 C23 116.4(4) . . ?
O11 C24 C23 119.3(4) . . ?
N8 C25 N9 114.4(4) . . ?
N8 C25 C26 119.9(3) . . ?
N9 C25 C26 125.6(4) . . ?
N7 C26 C27 122.0(4) . . ?
N7 C26 C25 114.0(4) . . ?
C27 C26 C25 123.9(4) . . ?
C26 C27 C28 119.0(4) . . ?
C29 C28 C27 118.8(5) . . ?
C28 C29 C30 119.5(5) . . ?
N7 C30 C29 123.0(5) . . ?
O13 C31 O14 119.9(5) . . ?
O13 C31 C32 122.8(5) . . ?
O14 C31 C32 117.4(5) . . ?
N11 C32 C33 107.4(4) . . ?
N11 C32 C31 122.9(4) . . ?
C33 C32 C31 129.7(4) . . ?
N12 C33 C32 109.2(4) . . ?
N12 C33 C34 119.1(4) . . ?
C32 C33 C34 131.7(4) . . ?
O16 C34 O15 122.2(4) . . ?
O16 C34 C33 117.4(4) . . ?
O15 C34 C33 120.4(4) . . ?
N11 C35 N12 114.6(4) . . ?
N11 C35 C36 119.0(4) . . ?
N12 C35 C36 126.3(4) . . ?
N10 C36 C37 122.0(4) . . ?
N10 C36 C35 114.7(4) . . ?
C37 C36 C35 123.1(4) . . ?
C38 C37 C36 118.5(5) . . ?
C39 C38 C37 119.2(6) . . ?
C38 C39 C40 119.4(5) . . ?
N10 C40 C39 122.3(5) . . ?
N13 C41 C42 123.9(5) . . ?
C41 C42 C45 120.4(5) . . ?
N13 C43 C44 123.7(5) . . ?
C43 C44 C45 120.3(5) . . ?
C42 C45 C44 115.5(4) . . ?
C42 C45 C46 123.0(4) . . ?
C44 C45 C46 121.3(5) . . ?
C47 C46 C49 117.0(5) . . ?
C47 C46 C45 122.0(5) . . ?
C49 C46 C45 121.0(4) . . ?
C46 C47 C48 119.9(5) . . ?
N14 C48 C47 123.6(5) . . ?
C50 C49 C46 119.9(5) . . ?
N14 C50 C49 124.1(5) . . ?
N15 C51 C52 129.3(9) . . ?
C51 C52 C53 115.6(9) . . ?
C54 C53 C52 120.9(9) . . ?
C53 C54 C55 118.8(10) . . ?
C54 C55 N15 124.4(8) . . ?
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 O1 2.057(3) . ?
Co1 O16 2.068(3) . ?
Co1 O17 2.114(3) . ?
Co1 N1 2.194(3) . ?
Co1 N13 2.196(4) . ?
Co1 N12 2.217(4) . ?
Co2 O18 2.075(3) . ?
Co2 N15 2.131(4) . ?
Co2 N3 2.131(4) . ?
Co2 O5 2.143(3) . ?
Co2 N4 2.147(3) . ?
Co2 N2 2.165(4) . ?
Co3 O19 2.042(4) . ?
Co3 O20 2.051(4) . ?
Co3 N7 2.135(4) . ?
Co3 N6 2.162(4) . ?
Co3 N8 2.166(3) . ?
Co3 N5 2.180(3) . ?
Co4 O21 2.072(4) . ?
Co4 O12 2.104(4) . ?
Co4 N10 2.138(4) . ?
Co4 N11 2.163(4) . ?
Co4 N14 2.170(4) 2 ?
Co4 N9 2.210(4) . ?
O1 C1 1.254(5) . ?
O2 C1 1.259(6) . ?
O3 C4 1.302(6) . ?
O4 C4 1.227(6) . ?
O5 C11 1.234(5) . ?
O6 C11 1.280(6) . ?
O7 C14 1.298(5) . ?
O8 C14 1.245(6) . ?
O9 C21 1.225(6) . ?
O10 C21 1.306(6) . ?
O11 C24 1.253(6) . ?
O12 C24 1.247(6) . ?
O13 C31 1.202(7) . ?
O14 C31 1.290(7) . ?
O15 C34 1.256(6) . ?
O16 C34 1.255(6) . ?
N1 C5 1.350(6) . ?
N1 C2 1.363(6) . ?
N2 C5 1.348(6) . ?
N2 C3 1.363(6) . ?
N3 C10 1.350(6) . ?
N3 C6 1.355(6) . ?
N4 C12 1.350(6) . ?
N4 C15 1.350(5) . ?
N5 C15 1.335(6) . ?
N5 C13 1.381(5) . ?
N6 C20 1.328(6) . ?
N6 C16 1.346(6) . ?
N7 C30 1.333(6) . ?
N7 C26 1.361(5) . ?
N8 C25 1.345(6) . ?
N8 C22 1.380(5) . ?
N9 C25 1.349(5) . ?
N9 C23 1.369(6) . ?
N10 C36 1.333(6) . ?
N10 C40 1.344(7) . ?
N11 C35 1.339(6) . ?
N11 C32 1.376(6) . ?
N12 C35 1.347(6) . ?
N12 C33 1.361(6) . ?
N13 C41 1.322(7) . ?
N13 C43 1.324(6) . ?
N14 C48 1.322(7) . ?
N14 C50 1.334(7) . ?
N14 Co4 2.170(4) 2 ?
N15 C51 1.282(8) . ?
N15 C55 1.409(7) . ?
C1 C2 1.482(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.485(6) . ?
C5 C6 1.454(6) . ?
C6 C7 1.387(7) . ?
C7 C8 1.363(8) . ?
C8 C9 1.369(8) . ?
C9 C10 1.368(8) . ?
C11 C12 1.476(6) . ?
C12 C13 1.401(6) . ?
C13 C14 1.470(6) . ?
C15 C16 1.455(6) . ?
C16 C17 1.379(7) . ?
C17 C18 1.386(7) . ?
C18 C19 1.378(8) . ?
C19 C20 1.381(8) . ?
C21 C22 1.465(7) . ?
C22 C23 1.392(6) . ?
C23 C24 1.481(6) . ?
C25 C26 1.454(6) . ?
C26 C27 1.375(6) . ?
C27 C28 1.387(7) . ?
C28 C29 1.363(8) . ?
C29 C30 1.372(8) . ?
C31 C32 1.486(7) . ?
C32 C33 1.401(6) . ?
C33 C34 1.465(7) . ?
C35 C36 1.471(7) . ?
C36 C37 1.385(7) . ?
C37 C38 1.383(8) . ?
C38 C39 1.362(9) . ?
C39 C40 1.366(9) . ?
C41 C42 1.363(7) . ?
C42 C45 1.378(8) . ?
C43 C44 1.367(7) . ?
C44 C45 1.380(7) . ?
C45 C46 1.489(6) . ?
C46 C47 1.351(7) . ?
C46 C49 1.378(8) . ?
C47 C48 1.405(7) . ?
C49 C50 1.375(8) . ?
C51 C52 1.356(8) . ?
C52 C53 1.367(8) . ?
C53 C54 1.316(8) . ?
C54 C55 1.339(8) . ?
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
O16 Co1 O1 C1 131.9(7) . . . . ?
O17 Co1 O1 C1 84.4(3) . . . . ?
N1 Co1 O1 C1 -2.4(3) . . . . ?
N13 Co1 O1 C1 176.7(3) . . . . ?
N12 Co1 O1 C1 -98.7(3) . . . . ?
O18 Co2 O5 C11 -104.6(3) . . . . ?
N15 Co2 O5 C11 166.8(3) . . . . ?
N3 Co2 O5 C11 78.5(3) . . . . ?
N4 Co2 O5 C11 -10.2(3) . . . . ?
N2 Co2 O5 C11 73.6(9) . . . . ?
O21 Co4 O12 C24 -108.5(4) . . . . ?
N10 Co4 O12 C24 76.0(4) . . . . ?
N11 Co4 O12 C24 63.9(12) . . . . ?
N14 Co4 O12 C24 164.8(4) 2 . . . ?
N9 Co4 O12 C24 -12.4(4) . . . . ?
O1 Co1 O16 C34 119.0(7) . . . . ?
O17 Co1 O16 C34 167.1(3) . . . . ?
N1 Co1 O16 C34 -108.5(3) . . . . ?
N13 Co1 O16 C34 74.2(3) . . . . ?
N12 Co1 O16 C34 -12.3(3) . . . . ?
O1 Co1 N1 C5 175.5(5) . . . . ?
O16 Co1 N1 C5 3.0(6) . . . . ?
O17 Co1 N1 C5 84.7(5) . . . . ?
N13 Co1 N1 C5 171.7(6) . . . . ?
N12 Co1 N1 C5 -77.7(5) . . . . ?
O1 Co1 N1 C2 0.9(3) . . . . ?
O16 Co1 N1 C2 -171.6(3) . . . . ?
O17 Co1 N1 C2 -89.9(3) . . . . ?
N13 Co1 N1 C2 -2.9(7) . . . . ?
N12 Co1 N1 C2 107.8(3) . . . . ?
O18 Co2 N2 C5 -178.4(3) . . . . ?
N15 Co2 N2 C5 -89.5(3) . . . . ?
N3 Co2 N2 C5 -1.5(3) . . . . ?
O5 Co2 N2 C5 3.5(9) . . . . ?
N4 Co2 N2 C5 85.2(3) . . . . ?
O18 Co2 N2 C3 1.7(5) . . . . ?
N15 Co2 N2 C3 90.5(5) . . . . ?
N3 Co2 N2 C3 178.5(5) . . . . ?
O5 Co2 N2 C3 -176.5(6) . . . . ?
N4 Co2 N2 C3 -94.8(5) . . . . ?
O18 Co2 N3 C10 -109(2) . . . . ?
N15 Co2 N3 C10 -82.2(4) . . . . ?
O5 Co2 N3 C10 6.5(4) . . . . ?
N4 Co2 N3 C10 83.6(4) . . . . ?
N2 Co2 N3 C10 -174.3(5) . . . . ?
O18 Co2 N3 C6 63(2) . . . . ?
N15 Co2 N3 C6 89.9(4) . . . . ?
O5 Co2 N3 C6 178.6(3) . . . . ?
N4 Co2 N3 C6 -104.4(3) . . . . ?
N2 Co2 N3 C6 -2.3(3) . . . . ?
O18 Co2 N4 C12 100.9(3) . . . . ?
N15 Co2 N4 C12 0.8(8) . . . . ?
N3 Co2 N4 C12 -79.9(3) . . . . ?
O5 Co2 N4 C12 12.7(3) . . . . ?
N2 Co2 N4 C12 -157.4(3) . . . . ?
O18 Co2 N4 C15 -99.6(5) . . . . ?
N15 Co2 N4 C15 160.3(6) . . . . ?
N3 Co2 N4 C15 79.7(5) . . . . ?
O5 Co2 N4 C15 172.3(5) . . . . ?
N2 Co2 N4 C15 2.1(5) . . . . ?
O19 Co3 N5 C15 101.1(3) . . . . ?
O20 Co3 N5 C15 -168.5(3) . . . . ?
N7 Co3 N5 C15 -76.1(3) . . . . ?
N6 Co3 N5 C15 15.1(3) . . . . ?
N8 Co3 N5 C15 -29.4(7) . . . . ?
O19 Co3 N5 C13 -108.4(5) . . . . ?
O20 Co3 N5 C13 -18.1(5) . . . . ?
N7 Co3 N5 C13 74.4(5) . . . . ?
N6 Co3 N5 C13 165.5(5) . . . . ?
N8 Co3 N5 C13 121.1(6) . . . . ?
O19 Co3 N6 C20 68.4(5) . . . . ?
O20 Co3 N6 C20 133.0(15) . . . . ?
N7 Co3 N6 C20 -107.7(5) . . . . ?
N8 Co3 N6 C20 -29.7(5) . . . . ?
N5 Co3 N6 C20 161.2(5) . . . . ?
O19 Co3 N6 C16 -95.2(3) . . . . ?
O20 Co3 N6 C16 -30.5(17) . . . . ?
N7 Co3 N6 C16 88.7(3) . . . . ?
N8 Co3 N6 C16 166.8(3) . . . . ?
N5 Co3 N6 C16 -2.3(3) . . . . ?
O19 Co3 N7 C30 -165(3) . . . . ?
O20 Co3 N7 C30 71.5(5) . . . . ?
N6 Co3 N7 C30 -101.8(5) . . . . ?
N8 Co3 N7 C30 168.0(5) . . . . ?
N5 Co3 N7 C30 -23.6(5) . . . . ?
O19 Co3 N7 C26 21(3) . . . . ?
O20 Co3 N7 C26 -103.3(3) . . . . ?
N6 Co3 N7 C26 83.3(3) . . . . ?
N8 Co3 N7 C26 -6.8(3) . . . . ?
N5 Co3 N7 C26 161.6(3) . . . . ?
O19 Co3 N8 C25 -162.3(3) . . . . ?
O20 Co3 N8 C25 106.6(3) . . . . ?
N7 Co3 N8 C25 15.7(3) . . . . ?
N6 Co3 N8 C25 -75.7(3) . . . . ?
N5 Co3 N8 C25 -32.4(7) . . . . ?
O19 Co3 N8 C22 -12.2(5) . . . . ?
O20 Co3 N8 C22 -103.3(5) . . . . ?
N7 Co3 N8 C22 165.8(5) . . . . ?
N6 Co3 N8 C22 74.4(5) . . . . ?
N5 Co3 N8 C22 117.7(6) . . . . ?
O21 Co4 N9 C25 -106.6(5) . . . . ?
O12 Co4 N9 C25 167.3(6) . . . . ?
N10 Co4 N9 C25 71.5(5) . . . . ?
N11 Co4 N9 C25 -5.3(6) . . . . ?
N14 Co4 N9 C25 156.0(6) 2 . . . ?
O21 Co4 N9 C23 101.4(3) . . . . ?
O12 Co4 N9 C23 15.2(3) . . . . ?
N10 Co4 N9 C23 -80.5(3) . . . . ?
N11 Co4 N9 C23 -157.3(3) . . . . ?
N14 Co4 N9 C23 4.0(8) 2 . . . ?
O21 Co4 N10 C36 60.0(19) . . . . ?
O12 Co4 N10 C36 -175.7(3) . . . . ?
N11 Co4 N10 C36 2.7(3) . . . . ?
N14 Co4 N10 C36 95.3(3) 2 . . . ?
N9 Co4 N10 C36 -98.9(3) . . . . ?
O21 Co4 N10 C40 -114.3(18) . . . . ?
O12 Co4 N10 C40 10.0(4) . . . . ?
N11 Co4 N10 C40 -171.6(4) . . . . ?
N14 Co4 N10 C40 -79.0(4) 2 . . . ?
N9 Co4 N10 C40 86.7(4) . . . . ?
O21 Co4 N11 C35 179.0(3) . . . . ?
O12 Co4 N11 C35 6.7(12) . . . . ?
N10 Co4 N11 C35 -5.7(3) . . . . ?
N14 Co4 N11 C35 -94.0(3) 2 . . . ?
N9 Co4 N11 C35 81.4(3) . . . . ?
O21 Co4 N11 C32 6.4(5) . . . . ?
O12 Co4 N11 C32 -165.8(9) . . . . ?
N10 Co4 N11 C32 -178.2(5) . . . . ?
N14 Co4 N11 C32 93.4(5) 2 . . . ?
N9 Co4 N11 C32 -91.1(5) . . . . ?
O1 Co1 N12 C35 3.4(6) . . . . ?
O16 Co1 N12 C35 175.5(6) . . . . ?
O17 Co1 N12 C35 173.6(5) . . . . ?
N1 Co1 N12 C35 -77.6(5) . . . . ?
N13 Co1 N12 C35 89.5(5) . . . . ?
O1 Co1 N12 C33 -161.0(3) . . . . ?
O16 Co1 N12 C33 11.1(3) . . . . ?
O17 Co1 N12 C33 9.3(6) . . . . ?
N1 Co1 N12 C33 118.1(3) . . . . ?
N13 Co1 N12 C33 -74.9(3) . . . . ?
O1 Co1 N13 C41 46.2(5) . . . . ?
O16 Co1 N13 C41 -140.8(5) . . . . ?
O17 Co1 N13 C41 136.3(5) . . . . ?
N1 Co1 N13 C41 49.9(8) . . . . ?
N12 Co1 N13 C41 -62.3(5) . . . . ?
O1 Co1 N13 C43 -139.6(4) . . . . ?
O16 Co1 N13 C43 33.4(4) . . . . ?
O17 Co1 N13 C43 -49.5(4) . . . . ?
N1 Co1 N13 C43 -135.9(6) . . . . ?
N12 Co1 N13 C43 111.9(4) . . . . ?
O18 Co2 N15 C51 121.3(5) . . . . ?
N3 Co2 N15 C51 -57.2(5) . . . . ?
O5 Co2 N15 C51 -149.6(5) . . . . ?
N4 Co2 N15 C51 -137.9(7) . . . . ?
N2 Co2 N15 C51 20.7(5) . . . . ?
O18 Co2 N15 C55 -55.7(4) . . . . ?
N3 Co2 N15 C55 125.8(4) . . . . ?
O5 Co2 N15 C55 33.4(4) . . . . ?
N4 Co2 N15 C55 45.1(8) . . . . ?
N2 Co2 N15 C55 -156.3(4) . . . . ?
Co1 O1 C1 O2 -177.6(3) . . . . ?
Co1 O1 C1 C2 3.4(5) . . . . ?
C5 N1 C2 C3 1.5(5) . . . . ?
Co1 N1 C2 C3 178.5(3) . . . . ?
C5 N1 C2 C1 -176.4(4) . . . . ?
Co1 N1 C2 C1 0.5(4) . . . . ?
O1 C1 C2 N1 -2.6(6) . . . . ?
O2 C1 C2 N1 178.4(4) . . . . ?
O1 C1 C2 C3 -180.0(4) . . . . ?
O2 C1 C2 C3 1.0(7) . . . . ?
C5 N2 C3 C2 0.0(5) . . . . ?
Co2 N2 C3 C2 179.9(4) . . . . ?
C5 N2 C3 C4 -178.7(4) . . . . ?
Co2 N2 C3 C4 1.3(7) . . . . ?
N1 C2 C3 N2 -1.0(5) . . . . ?
C1 C2 C3 N2 176.6(4) . . . . ?
N1 C2 C3 C4 177.6(4) . . . . ?
C1 C2 C3 C4 -4.9(8) . . . . ?
N2 C3 C4 O4 -1.1(7) . . . . ?
C2 C3 C4 O4 -179.5(5) . . . . ?
N2 C3 C4 O3 179.3(4) . . . . ?
C2 C3 C4 O3 0.9(7) . . . . ?
C3 N2 C5 N1 1.1(5) . . . . ?
Co2 N2 C5 N1 -178.9(3) . . . . ?
C3 N2 C5 C6 -175.0(4) . . . . ?
Co2 N2 C5 C6 5.0(5) . . . . ?
C2 N1 C5 N2 -1.6(5) . . . . ?
Co1 N1 C5 N2 -176.3(4) . . . . ?
C2 N1 C5 C6 174.1(4) . . . . ?
Co1 N1 C5 C6 -0.6(8) . . . . ?
C10 N3 C6 C7 1.8(7) . . . . ?
Co2 N3 C6 C7 -171.0(4) . . . . ?
C10 N3 C6 C5 178.2(4) . . . . ?
Co2 N3 C6 C5 5.4(5) . . . . ?
N2 C5 C6 N3 -7.2(6) . . . . ?
N1 C5 C6 N3 177.3(4) . . . . ?
N2 C5 C6 C7 169.1(5) . . . . ?
N1 C5 C6 C7 -6.4(8) . . . . ?
N3 C6 C7 C8 -2.4(9) . . . . ?
C5 C6 C7 C8 -178.4(6) . . . . ?
C6 C7 C8 C9 1.4(10) . . . . ?
C7 C8 C9 C10 0.1(10) . . . . ?
C6 N3 C10 C9 -0.3(8) . . . . ?
Co2 N3 C10 C9 171.6(5) . . . . ?
C8 C9 C10 N3 -0.7(10) . . . . ?
Co2 O5 C11 O6 -174.9(3) . . . . ?
Co2 O5 C11 C12 5.7(5) . . . . ?
C15 N4 C12 C13 -0.5(4) . . . . ?
Co2 N4 C12 C13 167.0(3) . . . . ?
C15 N4 C12 C11 178.1(4) . . . . ?
Co2 N4 C12 C11 -14.4(4) . . . . ?
O5 C11 C12 N4 6.4(6) . . . . ?
O6 C11 C12 N4 -173.1(4) . . . . ?
O5 C11 C12 C13 -175.5(4) . . . . ?
O6 C11 C12 C13 5.1(7) . . . . ?
C15 N5 C13 C12 0.9(4) . . . . ?
Co3 N5 C13 C12 -150.3(4) . . . . ?
C15 N5 C13 C14 -172.9(4) . . . . ?
Co3 N5 C13 C14 35.9(7) . . . . ?
N4 C12 C13 N5 -0.3(5) . . . . ?
C11 C12 C13 N5 -178.5(4) . . . . ?
N4 C12 C13 C14 173.0(4) . . . . ?
C11 C12 C13 C14 -5.2(8) . . . . ?
N5 C13 C14 O8 -4.7(7) . . . . ?
C12 C13 C14 O8 -177.1(4) . . . . ?
N5 C13 C14 O7 173.3(4) . . . . ?
C12 C13 C14 O7 0.9(7) . . . . ?
C13 N5 C15 N4 -1.3(5) . . . . ?
Co3 N5 C15 N4 160.8(3) . . . . ?
C13 N5 C15 C16 171.2(4) . . . . ?
Co3 N5 C15 C16 -26.7(5) . . . . ?
C12 N4 C15 N5 1.1(5) . . . . ?
Co2 N4 C15 N5 -159.1(3) . . . . ?
C12 N4 C15 C16 -170.9(4) . . . . ?
Co2 N4 C15 C16 28.9(7) . . . . ?
C20 N6 C16 C17 -1.8(7) . . . . ?
Co3 N6 C16 C17 163.2(4) . . . . ?
C20 N6 C16 C15 -175.3(5) . . . . ?
Co3 N6 C16 C15 -10.3(5) . . . . ?
N5 C15 C16 N6 26.4(6) . . . . ?
N4 C15 C16 N6 -162.0(4) . . . . ?
N5 C15 C16 C17 -147.0(4) . . . . ?
N4 C15 C16 C17 24.6(7) . . . . ?
N6 C16 C17 C18 0.7(7) . . . . ?
C15 C16 C17 C18 173.7(5) . . . . ?
C16 C17 C18 C19 0.5(8) . . . . ?
C17 C18 C19 C20 -0.6(9) . . . . ?
C16 N6 C20 C19 1.8(9) . . . . ?
Co3 N6 C20 C19 -160.9(5) . . . . ?
C18 C19 C20 N6 -0.6(10) . . . . ?
C25 N8 C22 C23 1.2(5) . . . . ?
Co3 N8 C22 C23 -149.7(4) . . . . ?
C25 N8 C22 C21 -179.1(4) . . . . ?
Co3 N8 C22 C21 30.0(7) . . . . ?
O9 C21 C22 N8 -3.4(7) . . . . ?
O10 C21 C22 N8 177.6(4) . . . . ?
O9 C21 C22 C23 176.3(5) . . . . ?
O10 C21 C22 C23 -2.7(7) . . . . ?
C25 N9 C23 C22 -0.5(5) . . . . ?
Co4 N9 C23 C22 163.0(3) . . . . ?
C25 N9 C23 C24 179.1(4) . . . . ?
Co4 N9 C23 C24 -17.5(5) . . . . ?
N8 C22 C23 N9 -0.4(5) . . . . ?
C21 C22 C23 N9 179.8(4) . . . . ?
N8 C22 C23 C24 -179.9(5) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
Co4 O12 C24 O11 -173.4(5) . . . . ?
Co4 O12 C24 C23 6.8(6) . . . . ?
N9 C23 C24 O12 8.4(7) . . . . ?
C22 C23 C24 O12 -172.2(5) . . . . ?
N9 C23 C24 O11 -171.4(5) . . . . ?
C22 C23 C24 O11 8.0(9) . . . . ?
C22 N8 C25 N9 -1.6(5) . . . . ?
Co3 N8 C25 N9 159.7(3) . . . . ?
C22 N8 C25 C26 175.2(4) . . . . ?
Co3 N8 C25 C26 -23.6(5) . . . . ?
C23 N9 C25 N8 1.3(5) . . . . ?
Co4 N9 C25 N8 -151.3(4) . . . . ?
C23 N9 C25 C26 -175.2(4) . . . . ?
Co4 N9 C25 C26 32.1(8) . . . . ?
C30 N7 C26 C27 -1.0(7) . . . . ?
Co3 N7 C26 C27 174.4(4) . . . . ?
C30 N7 C26 C25 -178.3(5) . . . . ?
Co3 N7 C26 C25 -2.9(5) . . . . ?
N8 C25 C26 N7 18.7(6) . . . . ?
N9 C25 C26 N7 -164.9(4) . . . . ?
N8 C25 C26 C27 -158.5(4) . . . . ?
N9 C25 C26 C27 17.8(7) . . . . ?
N7 C26 C27 C28 0.4(7) . . . . ?
C25 C26 C27 C28 177.5(5) . . . . ?
C26 C27 C28 C29 0.7(8) . . . . ?
C27 C28 C29 C30 -1.1(9) . . . . ?
C26 N7 C30 C29 0.6(9) . . . . ?
Co3 N7 C30 C29 -174.1(5) . . . . ?
C28 C29 C30 N7 0.5(10) . . . . ?
C35 N11 C32 C33 0.5(4) . . . . ?
Co4 N11 C32 C33 173.4(3) . . . . ?
C35 N11 C32 C31 178.7(4) . . . . ?
Co4 N11 C32 C31 -8.5(7) . . . . ?
O13 C31 C32 N11 -3.4(9) . . . . ?
O14 C31 C32 N11 176.6(5) . . . . ?
O13 C31 C32 C33 174.3(6) . . . . ?
O14 C31 C32 C33 -5.7(8) . . . . ?
C35 N12 C33 C32 -0.3(5) . . . . ?
Co1 N12 C33 C32 171.2(3) . . . . ?
C35 N12 C33 C34 178.7(4) . . . . ?
Co1 N12 C33 C34 -9.8(4) . . . . ?
N11 C32 C33 N12 -0.1(5) . . . . ?
C31 C32 C33 N12 -178.1(5) . . . . ?
N11 C32 C33 C34 -179.0(4) . . . . ?
C31 C32 C33 C34 3.0(8) . . . . ?
Co1 O16 C34 O15 -168.1(4) . . . . ?
Co1 O16 C34 C33 10.8(5) . . . . ?
N12 C33 C34 O16 0.2(6) . . . . ?
C32 C33 C34 O16 179.0(4) . . . . ?
N12 C33 C34 O15 179.3(5) . . . . ?
C32 C33 C34 O15 -2.0(8) . . . . ?
C32 N11 C35 N12 -0.8(5) . . . . ?
Co4 N11 C35 N12 -176.1(3) . . . . ?
C32 N11 C35 C36 -176.7(4) . . . . ?
Co4 N11 C35 C36 8.0(5) . . . . ?
C33 N12 C35 N11 0.7(5) . . . . ?
Co1 N12 C35 N11 -163.9(4) . . . . ?
C33 N12 C35 C36 176.2(4) . . . . ?
Co1 N12 C35 C36 11.7(8) . . . . ?
C40 N10 C36 C37 -0.4(7) . . . . ?
Co4 N10 C36 C37 -175.1(4) . . . . ?
C40 N10 C36 C35 175.2(4) . . . . ?
Co4 N10 C36 C35 0.5(5) . . . . ?
N11 C35 C36 N10 -5.9(6) . . . . ?
N12 C35 C36 N10 178.7(4) . . . . ?
N11 C35 C36 C37 169.7(5) . . . . ?
N12 C35 C36 C37 -5.7(7) . . . . ?
N10 C36 C37 C38 0.9(9) . . . . ?
C35 C36 C37 C38 -174.4(6) . . . . ?
C36 C37 C38 C39 -2.5(10) . . . . ?
C37 C38 C39 C40 3.7(10) . . . . ?
C36 N10 C40 C39 1.7(8) . . . . ?
Co4 N10 C40 C39 175.9(5) . . . . ?
C38 C39 C40 N10 -3.3(10) . . . . ?
C43 N13 C41 C42 -0.5(10) . . . . ?
Co1 N13 C41 C42 174.0(6) . . . . ?
N13 C41 C42 C45 2.2(11) . . . . ?
C41 N13 C43 C44 0.0(8) . . . . ?
Co1 N13 C43 C44 -174.6(4) . . . . ?
N13 C43 C44 C45 -1.1(9) . . . . ?
C41 C42 C45 C44 -3.2(10) . . . . ?
C41 C42 C45 C46 -179.5(6) . . . . ?
C43 C44 C45 C42 2.6(9) . . . . ?
C43 C44 C45 C46 179.1(5) . . . . ?
C42 C45 C46 C47 19.7(9) . . . . ?
C44 C45 C46 C47 -156.5(7) . . . . ?
C42 C45 C46 C49 -160.8(7) . . . . ?
C44 C45 C46 C49 23.1(9) . . . . ?
C49 C46 C47 C48 -0.8(11) . . . . ?
C45 C46 C47 C48 178.8(7) . . . . ?
C50 N14 C48 C47 2.4(11) . . . . ?
Co4 N14 C48 C47 -177.9(6) 2 . . . ?
C46 C47 C48 N14 -0.4(13) . . . . ?
C47 C46 C49 C50 0.0(11) . . . . ?
C45 C46 C49 C50 -179.6(7) . . . . ?
C48 N14 C50 C49 -3.2(12) . . . . ?
Co4 N14 C50 C49 177.1(7) 2 . . . ?
C46 C49 C50 N14 2.1(13) . . . . ?
C55 N15 C51 C52 0.4(6) . . . . ?
Co2 N15 C51 C52 -176.7(4) . . . . ?
N15 C51 C52 C53 -0.2(3) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C52 C53 C54 C55 0.4(6) . . . . ?
C53 C54 C55 N15 -0.1(8) . . . . ?
C51 N15 C55 C54 -0.2(7) . . . . ?
Co2 N15 C55 C54 177.4(5) . . . . ?
