#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015471.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_7015471
loop_
_publ_author_name
'Li, Bo'
'Zhang, Jingping'
'Yong, Xue'
'Li, Wenliang'
'Zheng, Yiying'
_publ_section_title
;
 The low spin Co(II) fragment with homoleptic 1,10-phenanthroline
 ligands: synthesis, structures, DFT investigations, and magnetic
 properties.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4459
_journal_page_last               4464
_journal_paper_doi               10.1039/c0dt01640c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C80 H70 Co3 N20 O11'
_chemical_formula_weight         1664.35
_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-97
_cell_angle_alpha                94.498(1)
_cell_angle_beta                 93.493(1)
_cell_angle_gamma                106.921(1)
_cell_formula_units_Z            2
_cell_length_a                   12.1700(8)
_cell_length_b                   16.4977(11)
_cell_length_c                   20.0795(12)
_cell_measurement_temperature    153(2)
_cell_volume                     3830.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.1356
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20094
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9317
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1718
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         13369
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0676
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                6791
_reflns_number_total             13369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01640c.txt
_cod_data_source_block           670637
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3830.2(8)
_cod_database_code               7015471
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_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 0.61406(7) 0.82515(5) 0.83901(4) 0.0449(2) Uani 1 1 d . . .
Co2 Co 0.76280(6) 0.38248(5) 0.56008(4) 0.0364(2) Uani 1 1 d . . .
Co3 Co 0.87498(6) 1.02123(5) 0.30043(4) 0.0364(2) Uani 1 1 d . . .
C1 C 0.7768(5) 0.3655(4) 0.6522(3) 0.0440(16) Uani 1 1 d . . .
C2 C 0.6966(5) 0.2652(4) 0.5427(3) 0.0432(16) Uani 1 1 d . . .
C3 C 0.9095(6) 0.3701(4) 0.5533(3) 0.0442(16) Uani 1 1 d . . .
C4 C 0.7538(5) 0.3940(3) 0.4666(3) 0.0381(15) Uani 1 1 d . . .
C5 C 0.8508(4) 1.1280(4) 0.2961(3) 0.0355(14) Uani 1 1 d . . .
C6 C 1.0390(6) 1.0748(4) 0.3181(3) 0.0410(16) Uani 1 1 d . . .
C7 C 0.8991(5) 1.0156(3) 0.2099(3) 0.0396(15) Uani 1 1 d . . .
C8 C 0.7133(6) 0.9715(3) 0.2775(3) 0.0413(15) Uani 1 1 d . . .
C9 C 0.7515(5) 0.8171(3) 0.9735(3) 0.0460(16) Uani 1 1 d . . .
H9 H 0.8027 0.7988 0.9481 0.055 Uiso 1 1 calc R . .
C10 C 0.7750(5) 0.8303(4) 1.0428(3) 0.0490(16) Uani 1 1 d . . .
H10 H 0.8415 0.8220 1.0625 0.059 Uiso 1 1 calc R . .
C11 C 0.7007(5) 0.8551(4) 1.0815(3) 0.0465(16) Uani 1 1 d . . .
H11 H 0.7158 0.8638 1.1279 0.056 Uiso 1 1 calc R . .
C12 C 0.6018(5) 0.8674(3) 1.0513(3) 0.0370(14) Uani 1 1 d . . .
C13 C 0.5174(5) 0.8917(3) 1.0877(3) 0.0481(16) Uani 1 1 d . . .
H13 H 0.5271 0.8997 1.1343 0.058 Uiso 1 1 calc R . .
C14 C 0.4234(5) 0.9030(4) 1.0550(3) 0.0534(18) Uani 1 1 d . . .
H14 H 0.3691 0.9179 1.0799 0.064 Uiso 1 1 calc R . .
C15 C 0.4044(5) 0.8929(3) 0.9839(3) 0.0452(16) Uani 1 1 d . . .
C16 C 0.3110(5) 0.9057(4) 0.9469(4) 0.0575(18) Uani 1 1 d . . .
H16 H 0.2534 0.9203 0.9690 0.069 Uiso 1 1 calc R . .
C17 C 0.3040(5) 0.8968(4) 0.8792(4) 0.0572(18) Uani 1 1 d . . .
H17 H 0.2412 0.9049 0.8549 0.069 Uiso 1 1 calc R . .
C18 C 0.3901(5) 0.8756(4) 0.8456(3) 0.0550(18) Uani 1 1 d . . .
H18 H 0.3846 0.8712 0.7989 0.066 Uiso 1 1 calc R . .
C19 C 0.4875(5) 0.8704(3) 0.9464(3) 0.0367(14) Uani 1 1 d . . .
C20 C 0.5850(4) 0.8554(3) 0.9808(3) 0.0340(14) Uani 1 1 d . . .
C21 C 0.7914(5) 1.0005(4) 0.8790(3) 0.0485(17) Uani 1 1 d . . .
H21 H 0.8102 0.9785 0.9179 0.058 Uiso 1 1 calc R . .
C22 C 0.8478(5) 1.0853(4) 0.8719(3) 0.0554(18) Uani 1 1 d . . .
H22 H 0.9023 1.1188 0.9051 0.066 Uiso 1 1 calc R . .
C23 C 0.8210(5) 1.1183(4) 0.8146(4) 0.0600(19) Uani 1 1 d . . .
H23 H 0.8561 1.1752 0.8091 0.072 Uiso 1 1 calc R . .
C24 C 0.7395(5) 1.0654(4) 0.7638(3) 0.0508(17) Uani 1 1 d . . .
C25 C 0.7094(6) 1.0928(4) 0.7012(4) 0.0624(19) Uani 1 1 d . . .
H25 H 0.7425 1.1489 0.6925 0.075 Uiso 1 1 calc R . .
C26 C 0.6335(6) 1.0384(5) 0.6547(3) 0.0599(19) Uani 1 1 d . . .
H26 H 0.6146 1.0572 0.6144 0.072 Uiso 1 1 calc R . .
C27 C 0.5825(5) 0.9532(4) 0.6665(3) 0.0504(17) Uani 1 1 d . . .
C28 C 0.5007(6) 0.8954(5) 0.6194(3) 0.0626(19) Uani 1 1 d . . .
H28 H 0.4793 0.9122 0.5787 0.075 Uiso 1 1 calc R . .
C29 C 0.4542(6) 0.8150(5) 0.6347(3) 0.067(2) Uani 1 1 d . . .
H29 H 0.4010 0.7755 0.6041 0.081 Uiso 1 1 calc R . .
C30 C 0.4861(6) 0.7910(4) 0.6971(3) 0.0597(19) Uani 1 1 d . . .
H30 H 0.4518 0.7356 0.7069 0.072 Uiso 1 1 calc R . .
C31 C 0.6086(5) 0.9243(4) 0.7267(3) 0.0440(16) Uani 1 1 d . . .
C32 C 0.6899(5) 0.9817(4) 0.7760(3) 0.0431(16) Uani 1 1 d . . .
C33 C 0.8520(7) 0.8114(4) 0.8143(3) 0.0610(19) Uani 1 1 d . . .
H33 H 0.8783 0.8704 0.8225 0.073 Uiso 1 1 calc R . .
C34 C 0.9336(7) 0.7667(5) 0.8017(4) 0.082(2) Uani 1 1 d . . .
H34 H 1.0119 0.7954 0.8035 0.098 Uiso 1 1 calc R . .
C35 C 0.8936(9) 0.6802(5) 0.7868(4) 0.086(3) Uani 1 1 d . . .
H35 H 0.9453 0.6497 0.7779 0.104 Uiso 1 1 calc R . .
C36 C 0.7768(9) 0.6375(5) 0.7850(3) 0.077(2) Uani 1 1 d . . .
C37 C 0.7219(9) 0.5447(5) 0.7687(4) 0.085(3) Uani 1 1 d . . .
H37 H 0.7679 0.5104 0.7575 0.102 Uiso 1 1 calc R . .
C38 C 0.6117(10) 0.5098(6) 0.7694(4) 0.101(3) Uani 1 1 d . . .
H38 H 0.5812 0.4516 0.7574 0.121 Uiso 1 1 calc R . .
C39 C 0.5369(9) 0.5569(5) 0.7876(4) 0.083(3) Uani 1 1 d . . .
C40 C 0.4192(10) 0.5226(6) 0.7928(5) 0.120(4) Uani 1 1 d . . .
H40 H 0.3831 0.4650 0.7803 0.144 Uiso 1 1 calc R . .
C41 C 0.3567(8) 0.5743(6) 0.8166(6) 0.129(4) Uani 1 1 d . . .
H41 H 0.2792 0.5507 0.8228 0.154 Uiso 1 1 calc R . .
C42 C 0.4072(7) 0.6601(5) 0.8311(4) 0.095(3) Uani 1 1 d . . .
H42 H 0.3622 0.6939 0.8453 0.114 Uiso 1 1 calc R . .
C43 C 0.5838(8) 0.6459(5) 0.8046(3) 0.067(2) Uani 1 1 d . . .
C44 C 0.7020(7) 0.6866(4) 0.8012(3) 0.058(2) Uani 1 1 d . . .
C45 C 0.5078(5) 0.3506(4) 0.5616(3) 0.0456(16) Uani 1 1 d . . .
H45 H 0.4988 0.2930 0.5509 0.055 Uiso 1 1 calc R . .
C46 C 0.4099(5) 0.3767(4) 0.5696(3) 0.0563(18) Uani 1 1 d . . .
H46 H 0.3369 0.3374 0.5639 0.068 Uiso 1 1 calc R . .
C47 C 0.4231(5) 0.4611(4) 0.5859(3) 0.0518(18) Uani 1 1 d . . .
H47 H 0.3585 0.4792 0.5918 0.062 Uiso 1 1 calc R . .
C48 C 0.5317(5) 0.5200(4) 0.5937(3) 0.0418(15) Uani 1 1 d . . .
C49 C 0.5546(6) 0.6090(4) 0.6109(3) 0.0500(17) Uani 1 1 d . . .
H49 H 0.4932 0.6309 0.6165 0.060 Uiso 1 1 calc R . .
C50 C 0.6624(6) 0.6621(4) 0.6193(3) 0.0492(17) Uani 1 1 d . . .
H50 H 0.6745 0.7197 0.6318 0.059 Uiso 1 1 calc R . .
C51 C 0.7597(5) 0.6308(3) 0.6093(3) 0.0375(14) Uani 1 1 d . . .
C52 C 0.8737(6) 0.6816(4) 0.6188(3) 0.0499(17) Uani 1 1 d . . .
H52 H 0.8916 0.7395 0.6321 0.060 Uiso 1 1 calc R . .
C53 C 0.9589(6) 0.6449(4) 0.6083(3) 0.0540(18) Uani 1 1 d . . .
H53 H 1.0358 0.6779 0.6135 0.065 Uiso 1 1 calc R . .
C54 C 0.9301(5) 0.5574(4) 0.5897(3) 0.0432(15) Uani 1 1 d . . .
H54 H 0.9892 0.5334 0.5825 0.052 Uiso 1 1 calc R . .
C55 C 0.7374(5) 0.5438(3) 0.5920(3) 0.0335(14) Uani 1 1 d . . .
C56 C 0.6234(5) 0.4879(3) 0.5841(3) 0.0353(14) Uani 1 1 d . . .
C57 C 0.9237(5) 0.8566(4) 0.2657(3) 0.0605(19) Uani 1 1 d . . .
H57 H 0.9268 0.8692 0.2214 0.073 Uiso 1 1 calc R . .
C58 C 0.9450(6) 0.7826(4) 0.2820(3) 0.075(2) Uani 1 1 d . . .
H58 H 0.9639 0.7470 0.2493 0.090 Uiso 1 1 calc R . .
C59 C 0.9381(7) 0.7619(4) 0.3466(3) 0.081(3) Uani 1 1 d . . .
H59 H 0.9535 0.7125 0.3580 0.098 Uiso 1 1 calc R . .
C60 C 0.9079(5) 0.8150(4) 0.3957(3) 0.0497(17) Uani 1 1 d . . .
C61 C 0.8937(5) 0.7990(4) 0.4641(3) 0.0550(18) Uani 1 1 d . . .
H61 H 0.9047 0.7495 0.4785 0.066 Uiso 1 1 calc R . .
C62 C 0.8652(5) 0.8531(3) 0.5079(3) 0.0474(16) Uani 1 1 d . . .
H62 H 0.8550 0.8403 0.5519 0.057 Uiso 1 1 calc R . .
C63 C 0.8502(4) 0.9305(3) 0.4876(3) 0.0374(14) Uani 1 1 d . . .
C64 C 0.8233(5) 0.9920(4) 0.5306(3) 0.0475(16) Uani 1 1 d . . .
H64 H 0.8133 0.9837 0.5754 0.057 Uiso 1 1 calc R . .
C65 C 0.8121(5) 1.0636(4) 0.5058(3) 0.0514(17) Uani 1 1 d . . .
H65 H 0.7958 1.1051 0.5342 0.062 Uiso 1 1 calc R . .
C66 C 0.8245(5) 1.0763(4) 0.4386(3) 0.0456(16) Uani 1 1 d . . .
H66 H 0.8136 1.1251 0.4227 0.055 Uiso 1 1 calc R . .
C67 C 0.8640(4) 0.9481(3) 0.4213(3) 0.0339(14) Uani 1 1 d . . .
C68 C 0.8910(5) 0.8889(3) 0.3751(3) 0.0366(14) Uani 1 1 d . . .
C69 C 0.7455(7) 0.5925(4) 0.0231(5) 0.085(3) Uani 1 1 d . . .
H69 H 0.8162 0.5819 0.0210 0.102 Uiso 1 1 calc R . .
C70 C 0.6709(9) 0.5743(4) -0.0343(4) 0.086(3) Uani 1 1 d . . .
H70 H 0.6906 0.5505 -0.0737 0.103 Uiso 1 1 calc R . .
C71 C 0.5679(8) 0.5915(5) -0.0327(4) 0.082(2) Uani 1 1 d . . .
H71 H 0.5189 0.5812 -0.0719 0.099 Uiso 1 1 calc R . .
C72 C 0.5338(9) 0.6248(4) 0.0271(5) 0.079(2) Uani 1 1 d . . .
C73 C 0.4286(8) 0.6425(5) 0.0319(6) 0.103(3) Uani 1 1 d . . .
H73 H 0.3766 0.6332 -0.0058 0.124 Uiso 1 1 calc R . .
C74 C 0.4033(9) 0.6725(5) 0.0900(7) 0.113(4) Uani 1 1 d . . .
H74 H 0.3320 0.6822 0.0922 0.136 Uiso 1 1 calc R . .
C75 C 0.4788(12) 0.6904(5) 0.1488(6) 0.110(4) Uani 1 1 d . . .
C76 C 0.4495(12) 0.7217(6) 0.2089(7) 0.131(5) Uani 1 1 d . . .
H76 H 0.3791 0.7327 0.2114 0.157 Uiso 1 1 calc R . .
C77 C 0.5235(15) 0.7357(7) 0.2628(8) 0.171(9) Uani 1 1 d . . .
H77 H 0.5043 0.7547 0.3041 0.205 Uiso 1 1 calc R . .
C78 C 0.6282(12) 0.7221(6) 0.2570(6) 0.137(5) Uani 1 1 d . . .
H78 H 0.6805 0.7355 0.2949 0.164 Uiso 1 1 calc R . .
C79 C 0.5843(10) 0.6743(5) 0.1460(5) 0.085(3) Uani 1 1 d . . .
C80 C 0.6150(9) 0.6414(4) 0.0840(5) 0.082(3) Uani 1 1 d . . .
N1 N 0.7890(5) 0.3547(3) 0.7079(3) 0.0656(16) Uani 1 1 d . . .
N2 N 0.6492(5) 0.1925(3) 0.5333(3) 0.0571(15) Uani 1 1 d . . .
N3 N 1.0019(5) 0.3689(3) 0.5503(3) 0.0593(16) Uani 1 1 d . . .
N4 N 0.7497(4) 0.3999(3) 0.4096(3) 0.0456(13) Uani 1 1 d . . .
N5 N 0.8330(4) 1.1921(3) 0.2928(2) 0.0479(14) Uani 1 1 d . . .
N6 N 1.1360(4) 1.1067(3) 0.3273(2) 0.0480(14) Uani 1 1 d . . .
N7 N 0.9164(4) 1.0124(3) 0.1544(3) 0.0510(14) Uani 1 1 d . . .
N8 N 0.6156(5) 0.9431(3) 0.2637(3) 0.0641(17) Uani 1 1 d . . .
N9 N 0.6591(4) 0.8295(3) 0.9415(2) 0.0377(12) Uani 1 1 d . . .
N10 N 0.4797(4) 0.8613(3) 0.8782(2) 0.0408(12) Uani 1 1 d . . .
N11 N 0.7130(4) 0.9492(3) 0.8342(2) 0.0439(13) Uani 1 1 d . . .
N12 N 0.5632(4) 0.8441(3) 0.7427(2) 0.0460(13) Uani 1 1 d . . .
N13 N 0.7417(5) 0.7733(3) 0.8150(2) 0.0489(14) Uani 1 1 d . . .
N14 N 0.5199(6) 0.6970(3) 0.8254(3) 0.0654(17) Uani 1 1 d . . .
N15 N 0.6131(4) 0.4047(3) 0.5685(2) 0.0358(12) Uani 1 1 d . . .
N16 N 0.8229(4) 0.5073(3) 0.5819(2) 0.0359(11) Uani 1 1 d . . .
N17 N 0.8990(4) 0.9104(3) 0.3107(2) 0.0387(12) Uani 1 1 d . . .
N18 N 0.8516(4) 1.0199(3) 0.3964(2) 0.0355(11) Uani 1 1 d . . .
N19 N 0.7215(6) 0.6248(4) 0.0819(3) 0.085(2) Uani 1 1 d . . .
N20 N 0.6603(7) 0.6907(4) 0.2008(4) 0.109(3) Uani 1 1 d . . .
O1W O 0.9533(4) 0.0623(4) 0.0255(2) 0.0687(14) Uani 1 1 d D . .
O2W O 0.8046(5) 0.3490(3) 0.2732(3) 0.118(2) Uani 1 1 d . . .
O3W O 0.9516(5) 0.7220(4) 0.1174(3) 0.129(2) Uani 1 1 d . . .
O4W O 0.9186(5) 0.3740(4) 0.8295(3) 0.123(2) Uani 1 1 d . . .
O5W O 0.4163(5) 0.1267(4) 0.5912(3) 0.145(2) Uani 1 1 d . . .
O6W O 0.0043(4) 0.7621(3) 0.9848(3) 0.0957(17) Uani 1 1 d . . .
O7W O 0.8859(6) 0.4563(6) 0.9484(4) 0.208(4) Uani 1 1 d . . .
O8W O 0.1690(8) 0.4567(7) 0.6614(5) 0.301(6) Uani 1 1 d . . .
O9W O 0.1289(7) 0.4112(5) 0.7913(5) 0.214(4) Uani 1 1 d . . .
O10W O 0.0823(7) 0.5648(5) 0.8205(4) 0.186(3) Uani 1 1 d . . .
O11W O 0.0728(10) 0.6269(8) 0.9407(6) 0.312(6) Uiso 1 1 d . . .
H1B H 0.945(4) 0.045(3) 0.064(2) 0.040(18) Uiso 1 1 d D . .
H1A H 0.980(14) 0.125(3) 0.024(9) 0.45(12) 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
N13 Co1 N11 94.7(2) . . ?
N13 Co1 N12 97.39(18) . . ?
N11 Co1 N12 79.3(2) . . ?
N13 Co1 N10 168.5(2) . . ?
N11 Co1 N10 93.32(17) . . ?
N12 Co1 N10 92.14(18) . . ?
N13 Co1 N14 80.2(2) . . ?
N11 Co1 N14 169.5(2) . . ?
N12 Co1 N14 92.1(2) . . ?
N10 Co1 N14 93.2(2) . . ?
N13 Co1 N9 91.85(18) . . ?
N11 Co1 N9 92.93(18) . . ?
N12 Co1 N9 168.37(17) . . ?
N10 Co1 N9 79.54(18) . . ?
N14 Co1 N9 96.41(19) . . ?
C2 Co2 C3 90.5(2) . . ?
C2 Co2 C1 87.5(2) . . ?
C3 Co2 C1 88.5(2) . . ?
C2 Co2 C4 90.2(2) . . ?
C3 Co2 C4 88.6(2) . . ?
C1 Co2 C4 176.3(2) . . ?
C2 Co2 N15 93.7(2) . . ?
C3 Co2 N15 175.8(2) . . ?
C1 Co2 N15 91.7(2) . . ?
C4 Co2 N15 91.4(2) . . ?
C2 Co2 N16 175.8(2) . . ?
C3 Co2 N16 93.3(2) . . ?
C1 Co2 N16 91.0(2) . . ?
C4 Co2 N16 91.5(2) . . ?
N15 Co2 N16 82.49(18) . . ?
C7 Co3 C5 90.5(2) . . ?
C7 Co3 C8 89.6(2) . . ?
C5 Co3 C8 87.5(2) . . ?
C7 Co3 C6 87.1(2) . . ?
C5 Co3 C6 90.6(2) . . ?
C8 Co3 C6 176.2(3) . . ?
C7 Co3 N17 92.9(2) . . ?
C5 Co3 N17 176.6(2) . . ?
C8 Co3 N17 92.6(2) . . ?
C6 Co3 N17 89.5(2) . . ?
C7 Co3 N18 176.2(2) . . ?
C5 Co3 N18 93.3(2) . . ?
C8 Co3 N18 90.7(2) . . ?
C6 Co3 N18 92.7(2) . . ?
N17 Co3 N18 83.26(18) . . ?
N1 C1 Co2 177.6(6) . . ?
N2 C2 Co2 175.9(5) . . ?
N3 C3 Co2 174.9(6) . . ?
N4 C4 Co2 178.6(5) . . ?
N5 C5 Co3 178.2(5) . . ?
N6 C6 Co3 178.8(6) . . ?
N7 C7 Co3 178.6(5) . . ?
N8 C8 Co3 178.7(5) . . ?
N9 C9 C10 123.3(6) . . ?
C11 C10 C9 119.9(6) . . ?
C10 C11 C12 119.5(6) . . ?
C11 C12 C20 117.7(5) . . ?
C11 C12 C13 123.6(5) . . ?
C20 C12 C13 118.7(5) . . ?
C14 C13 C12 120.4(6) . . ?
C13 C14 C15 122.5(6) . . ?
C16 C15 C19 116.1(6) . . ?
C16 C15 C14 125.5(6) . . ?
C19 C15 C14 118.4(5) . . ?
C17 C16 C15 120.2(6) . . ?
C16 C17 C18 120.5(6) . . ?
N10 C18 C17 121.8(6) . . ?
N10 C19 C15 123.4(5) . . ?
N10 C19 C20 117.4(5) . . ?
C15 C19 C20 119.3(5) . . ?
N9 C20 C12 123.1(5) . . ?
N9 C20 C19 116.3(5) . . ?
C12 C20 C19 120.6(5) . . ?
N11 C21 C22 124.3(6) . . ?
C23 C22 C21 118.3(6) . . ?
C22 C23 C24 119.9(7) . . ?
C32 C24 C23 116.7(6) . . ?
C32 C24 C25 119.1(6) . . ?
C23 C24 C25 124.1(7) . . ?
C26 C25 C24 120.7(7) . . ?
C25 C26 C27 120.7(7) . . ?
C31 C27 C26 120.4(6) . . ?
C31 C27 C28 117.6(7) . . ?
C26 C27 C28 122.0(7) . . ?
C29 C28 C27 118.6(7) . . ?
C28 C29 C30 120.0(6) . . ?
N12 C30 C29 123.0(7) . . ?
N12 C31 C27 124.5(6) . . ?
N12 C31 C32 116.4(6) . . ?
C27 C31 C32 119.1(6) . . ?
N11 C32 C24 123.7(6) . . ?
N11 C32 C31 116.4(6) . . ?
C24 C32 C31 119.9(6) . . ?
N13 C33 C34 123.0(7) . . ?
C35 C34 C33 118.2(8) . . ?
C34 C35 C36 120.7(7) . . ?
C35 C36 C44 117.4(8) . . ?
C35 C36 C37 126.3(8) . . ?
C44 C36 C37 116.3(8) . . ?
C38 C37 C36 122.2(9) . . ?
C37 C38 C39 122.4(10) . . ?
C40 C39 C38 125.1(9) . . ?
C40 C39 C43 116.4(9) . . ?
C38 C39 C43 118.5(10) . . ?
C41 C40 C39 119.7(9) . . ?
C42 C41 C40 120.8(10) . . ?
N14 C42 C41 122.0(9) . . ?
N14 C43 C44 115.9(6) . . ?
N14 C43 C39 123.4(8) . . ?
C44 C43 C39 120.7(8) . . ?
N13 C44 C43 118.3(6) . . ?
N13 C44 C36 121.9(8) . . ?
C43 C44 C36 119.8(7) . . ?
N15 C45 C46 122.4(5) . . ?
C47 C46 C45 118.8(6) . . ?
C46 C47 C48 120.7(5) . . ?
C47 C48 C56 116.0(5) . . ?
C47 C48 C49 125.1(5) . . ?
C56 C48 C49 118.8(6) . . ?
C50 C49 C48 121.9(5) . . ?
C49 C50 C51 120.7(5) . . ?
C52 C51 C55 118.4(5) . . ?
C52 C51 C50 123.9(5) . . ?
C55 C51 C50 117.6(5) . . ?
C53 C52 C51 118.8(6) . . ?
C52 C53 C54 119.6(6) . . ?
N16 C54 C53 123.0(6) . . ?
N16 C55 C51 122.5(5) . . ?
N16 C55 C56 116.1(5) . . ?
C51 C55 C56 121.4(5) . . ?
N15 C56 C48 124.5(5) . . ?
N15 C56 C55 115.9(5) . . ?
C48 C56 C55 119.6(5) . . ?
N17 C57 C58 122.6(6) . . ?
C59 C58 C57 119.5(6) . . ?
C58 C59 C60 120.2(6) . . ?
C68 C60 C59 116.2(6) . . ?
C68 C60 C61 118.1(5) . . ?
C59 C60 C61 125.6(6) . . ?
C62 C61 C60 122.0(6) . . ?
C61 C62 C63 120.3(6) . . ?
C67 C63 C64 116.7(5) . . ?
C67 C63 C62 119.1(5) . . ?
C64 C63 C62 124.1(6) . . ?
C65 C64 C63 119.0(6) . . ?
C64 C65 C66 121.3(5) . . ?
N18 C66 C65 121.5(5) . . ?
N18 C67 C63 124.2(5) . . ?
N18 C67 C68 116.1(5) . . ?
C63 C67 C68 119.8(5) . . ?
N17 C68 C60 123.8(5) . . ?
N17 C68 C67 115.6(5) . . ?
C60 C68 C67 120.7(5) . . ?
N19 C69 C70 123.5(8) . . ?
C71 C70 C69 119.2(8) . . ?
C70 C71 C72 121.6(9) . . ?
C73 C72 C71 124.1(10) . . ?
C73 C72 C80 120.2(9) . . ?
C71 C72 C80 115.7(9) . . ?
C74 C73 C72 120.0(11) . . ?
C73 C74 C75 123.2(11) . . ?
C76 C75 C79 119.7(13) . . ?
C76 C75 C74 121.7(14) . . ?
C79 C75 C74 118.6(11) . . ?
C77 C76 C75 118.9(16) . . ?
C76 C77 C78 119.3(15) . . ?
N20 C78 C77 124.4(13) . . ?
N20 C79 C75 121.0(10) . . ?
N20 C79 C80 118.9(11) . . ?
C75 C79 C80 120.0(10) . . ?
N19 C80 C72 122.5(8) . . ?
N19 C80 C79 119.6(10) . . ?
C72 C80 C79 117.9(10) . . ?
C9 N9 C20 116.5(5) . . ?
C9 N9 Co1 130.1(4) . . ?
C20 N9 Co1 113.2(3) . . ?
C18 N10 C19 118.0(5) . . ?
C18 N10 Co1 128.5(4) . . ?
C19 N10 Co1 113.5(4) . . ?
C21 N11 C32 117.0(6) . . ?
C21 N11 Co1 129.5(5) . . ?
C32 N11 Co1 113.5(4) . . ?
C30 N12 C31 116.3(5) . . ?
C30 N12 Co1 129.4(5) . . ?
C31 N12 Co1 114.1(4) . . ?
C33 N13 C44 118.8(6) . . ?
C33 N13 Co1 128.6(4) . . ?
C44 N13 Co1 112.5(5) . . ?
C42 N14 C43 117.7(7) . . ?
C42 N14 Co1 129.3(5) . . ?
C43 N14 Co1 112.9(5) . . ?
C45 N15 C56 117.4(5) . . ?
C45 N15 Co2 129.5(4) . . ?
C56 N15 Co2 113.1(4) . . ?
C54 N16 C55 117.6(5) . . ?
C54 N16 Co2 129.9(4) . . ?
C55 N16 Co2 112.4(4) . . ?
C57 N17 C68 117.6(5) . . ?
C57 N17 Co3 129.7(4) . . ?
C68 N17 Co3 112.7(3) . . ?
C66 N18 C67 117.4(5) . . ?
C66 N18 Co3 130.2(4) . . ?
C67 N18 Co3 112.4(3) . . ?
C69 N19 C80 117.4(7) . . ?
C78 N20 C79 116.6(10) . . ?
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 N13 2.044(5) . ?
Co1 N11 2.063(5) . ?
Co1 N12 2.070(5) . ?
Co1 N10 2.074(4) . ?
Co1 N14 2.078(6) . ?
Co1 N9 2.088(4) . ?
Co2 C2 1.862(6) . ?
Co2 C3 1.867(6) . ?
Co2 C1 1.896(7) . ?
Co2 C4 1.902(6) . ?
Co2 N15 1.974(4) . ?
Co2 N16 1.977(4) . ?
Co3 C7 1.859(6) . ?
Co3 C5 1.877(6) . ?
Co3 C8 1.910(7) . ?
Co3 C6 1.931(7) . ?
Co3 N17 1.958(4) . ?
Co3 N18 1.966(4) . ?
C1 N1 1.155(7) . ?
C2 N2 1.164(6) . ?
C3 N3 1.136(6) . ?
C4 N4 1.154(6) . ?
C5 N5 1.145(6) . ?
C6 N6 1.141(6) . ?
C7 N7 1.145(7) . ?
C8 N8 1.151(6) . ?
C9 N9 1.336(6) . ?
C9 C10 1.390(7) . ?
C10 C11 1.357(7) . ?
C11 C12 1.390(7) . ?
C12 C20 1.407(7) . ?
C12 C13 1.426(7) . ?
C13 C14 1.352(7) . ?
C14 C15 1.419(8) . ?
C15 C16 1.396(7) . ?
C15 C19 1.414(7) . ?
C16 C17 1.351(8) . ?
C17 C18 1.393(8) . ?
C18 N10 1.328(6) . ?
C19 N10 1.359(6) . ?
C19 C20 1.429(7) . ?
C20 N9 1.370(6) . ?
C21 N11 1.320(7) . ?
C21 C22 1.390(8) . ?
C22 C23 1.372(8) . ?
C23 C24 1.422(8) . ?
C24 C32 1.384(8) . ?
C24 C25 1.431(8) . ?
C25 C26 1.346(8) . ?
C26 C27 1.406(8) . ?
C27 C31 1.387(8) . ?
C27 C28 1.409(8) . ?
C28 C29 1.349(8) . ?
C29 C30 1.408(8) . ?
C30 N12 1.333(7) . ?
C31 N12 1.350(7) . ?
C31 C32 1.429(8) . ?
C32 N11 1.371(7) . ?
C33 N13 1.308(7) . ?
C33 C34 1.422(8) . ?
C34 C35 1.369(10) . ?
C35 C36 1.388(10) . ?
C36 C44 1.420(9) . ?
C36 C37 1.481(10) . ?
C37 C38 1.297(11) . ?
C38 C39 1.404(11) . ?
C39 C40 1.392(12) . ?
C39 C43 1.417(9) . ?
C40 C41 1.376(13) . ?
C41 C42 1.369(10) . ?
C42 N14 1.346(8) . ?
C43 N14 1.362(8) . ?
C43 C44 1.408(9) . ?
C44 N13 1.369(7) . ?
C45 N15 1.323(6) . ?
C45 C46 1.394(7) . ?
C46 C47 1.364(7) . ?
C47 C48 1.385(8) . ?
C48 C56 1.386(7) . ?
C48 C49 1.421(7) . ?
C49 C50 1.341(8) . ?
C50 C51 1.441(7) . ?
C51 C52 1.389(7) . ?
C51 C55 1.393(7) . ?
C52 C53 1.364(8) . ?
C53 C54 1.396(7) . ?
C54 N16 1.317(6) . ?
C55 N16 1.363(6) . ?
C55 C56 1.417(7) . ?
C56 N15 1.351(6) . ?
C57 N17 1.326(6) . ?
C57 C58 1.378(7) . ?
C58 C59 1.369(8) . ?
C59 C60 1.402(8) . ?
C60 C68 1.384(7) . ?
C60 C61 1.431(8) . ?
C61 C62 1.337(7) . ?
C62 C63 1.428(7) . ?
C63 C67 1.395(7) . ?
C63 C64 1.403(7) . ?
C64 C65 1.358(7) . ?
C65 C66 1.392(7) . ?
C66 N18 1.335(6) . ?
C67 N18 1.364(6) . ?
C67 C68 1.416(7) . ?
C68 N17 1.369(6) . ?
C69 N19 1.340(9) . ?
C69 C70 1.380(10) . ?
C70 C71 1.366(10) . ?
C71 C72 1.415(10) . ?
C72 C73 1.401(11) . ?
C72 C80 1.419(10) . ?
C73 C74 1.321(12) . ?
C74 C75 1.407(13) . ?
C75 C76 1.383(13) . ?
C75 C79 1.387(12) . ?
C76 C77 1.325(17) . ?
C77 C78 1.367(17) . ?
C78 N20 1.333(12) . ?
C79 N20 1.350(10) . ?
C79 C80 1.433(11) . ?
C80 N19 1.402(10) . ?
