#------------------------------------------------------------------------------
#$Date: 2016-06-18 12:00:42 +0300 (Sat, 18 Jun 2016) $
#$Revision: 183730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/54/7055432.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_7055432
loop_
_publ_author_name
'Fan, Yan'
'Hu, Dong-Cheng'
'Yao, Xiao-Qiang'
'Yang, Yun-Xia'
'Liu, Jia-Cheng'
_publ_section_title
;
 Four cobalt(ii) complexes based on a new tricarboxylate with a
 naphthalene ring and different N-containing ligands: synthesis, crystal
 structures and magnetic properties
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5010
_journal_paper_doi               10.1039/C6NJ00065G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C92 H72 Co3 N12 O20'
_chemical_formula_weight         1842.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-13 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7113(6)
_cell_length_b                   10.4600(5)
_cell_length_c                   33.1080(16)
_cell_measurement_reflns_used    3597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.31
_cell_volume                     4044.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            16719
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         6981
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+10.5915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                5477
_reflns_number_total             6981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00065g2.cif
_cod_data_source_block           20140924lz2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055431--7055434.cif.
;
_cod_original_sg_symbol_H-M      'P2/n  '
_cod_database_code               7055432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.2500 0.85901(8) 0.2500 0.0320(2) Uani 1 2 d S . .
Co2 Co 0.2500 -0.05974(8) -0.2500 0.03141(19) Uani 1 2 d S . .
Co3 Co 0.2500 0.53556(8) 0.2500 0.03063(19) Uani 1 2 d S . .
N1 N 0.2709(3) 0.4050(3) 0.20384(9) 0.0343(8) Uani 1 1 d . . .
N2 N 0.2805(3) 0.3392(3) 0.14116(9) 0.0384(9) Uani 1 1 d . . .
N3 N 0.1895(3) 0.0805(3) -0.21120(9) 0.0374(9) Uani 1 1 d . . .
N4 N 0.1660(3) 0.1849(3) -0.15449(9) 0.0403(9) Uani 1 1 d . . .
N5 N 0.1688(3) 0.9693(4) 0.20753(9) 0.0405(9) Uani 1 1 d . . .
N6 N 0.0964(3) 1.0278(4) 0.14769(10) 0.0482(10) Uani 1 1 d . A .
O1 O 0.2719(2) 0.6954(3) 0.20961(8) 0.039 Uani 1 1 d . . .
O2 O 0.4085(3) 0.8369(3) 0.21649(9) 0.0439(8) Uani 1 1 d . . .
O3 O 0.2355(3) 0.7548(3) -0.13545(8) 0.0461(8) Uani 1 1 d . . .
O4 O 0.3919(3) 0.8738(3) -0.12584(8) 0.0462(8) Uani 1 1 d . . .
O5 O 0.4233(2) 0.5596(3) 0.26533(7) 0.0372(7) Uani 1 1 d . . .
O6 O 0.5832(3) 0.4462(3) 0.26693(9) 0.0557(9) Uani 1 1 d . . .
O7 O 0.9527(3) 0.4202(3) 0.14829(9) 0.0569(9) Uani 1 1 d . . .
H7B H 0.9482 0.4322 0.1730 0.068 Uiso 1 1 d R . .
H7A H 0.8917 0.3781 0.1416 0.068 Uiso 1 1 d R . .
O8 O 0.3868(3) 0.7462(4) 0.12526(8) 0.0723(13) Uani 1 1 d . . .
O9 O 0.1928(3) -0.2083(3) -0.21477(8) 0.0428(8) Uani 1 1 d . . .
H9A H 0.1171 -0.2328 -0.2250 0.064 Uiso 1 1 d R . .
H9B H 0.1910 -0.1798 -0.1873 0.064 Uiso 1 1 d R . .
O10 O 0.4114(3) -0.0653(3) -0.20936(8) 0.0462(8) Uani 1 1 d . . .
H10B H 0.3936 -0.0895 -0.1826 0.069 Uiso 1 1 d R . .
H10A H 0.4462 0.0179 -0.2085 0.069 Uiso 1 1 d R . .
C1 C 0.2296(4) 0.4197(4) 0.16608(11) 0.0361(10) Uani 1 1 d . . .
H1A H 0.1728 0.4780 0.1577 0.043 Uiso 1 1 calc R . .
C2 C 0.3513(4) 0.3098(5) 0.20288(13) 0.0496(12) Uani 1 1 d . . .
H2A H 0.3944 0.2783 0.2254 0.060 Uiso 1 1 calc R . .
C3 C 0.3585(4) 0.2686(5) 0.16466(13) 0.0523(13) Uani 1 1 d . . .
H3A H 0.4067 0.2052 0.1559 0.063 Uiso 1 1 calc R . .
C4 C 0.2609(4) 0.3314(4) 0.09803(11) 0.0380(10) Uani 1 1 d . . .
C5 C 0.3522(4) 0.3037(5) 0.07545(12) 0.0482(12) Uani 1 1 d . . .
H5A H 0.4255 0.2946 0.0880 0.058 Uiso 1 1 calc R . .
C6 C 0.3334(4) 0.2895(5) 0.03384(13) 0.0517(13) Uani 1 1 d . . .
H6A H 0.3952 0.2718 0.0186 0.062 Uiso 1 1 calc R . .
C7 C 0.2253(4) 0.3010(4) 0.01428(12) 0.0411(11) Uani 1 1 d . . .
C8 C 0.1365(4) 0.3337(5) 0.03762(12) 0.0488(12) Uani 1 1 d . . .
H8A H 0.0636 0.3458 0.0251 0.059 Uiso 1 1 calc R . .
C9 C 0.1539(4) 0.3488(5) 0.07946(12) 0.0459(12) Uani 1 1 d . . .
H9C H 0.0930 0.3706 0.0947 0.055 Uiso 1 1 calc R . .
C10 C 0.2071(4) 0.2746(4) -0.02991(12) 0.0419(11) Uani 1 1 d . . .
C11 C 0.2778(5) 0.1903(6) -0.04770(13) 0.0642(16) Uani 1 1 d . . .
H11A H 0.3367 0.1514 -0.0318 0.077 Uiso 1 1 calc R . .
C12 C 0.2641(5) 0.1616(5) -0.08843(13) 0.0614(15) Uani 1 1 d . . .
H12A H 0.3142 0.1049 -0.0996 0.074 Uiso 1 1 calc R . .
C13 C 0.1779(4) 0.2155(4) -0.11230(11) 0.0408(11) Uani 1 1 d . . .
C14 C 0.1097(5) 0.3027(6) -0.09596(14) 0.0709(18) Uani 1 1 d . . .
H14A H 0.0534 0.3441 -0.1123 0.085 Uiso 1 1 calc R . .
C15 C 0.1234(5) 0.3311(6) -0.05469(14) 0.0708(18) Uani 1 1 d . . .
H15A H 0.0744 0.3897 -0.0438 0.085 Uiso 1 1 calc R . .
C16 C 0.2088(4) 0.0809(4) -0.17175(11) 0.0450(12) Uani 1 1 d . . .
H16A H 0.2478 0.0162 -0.1573 0.054 Uiso 1 1 calc R . .
C17 C 0.1315(5) 0.1907(5) -0.21958(13) 0.0615(16) Uani 1 1 d . . .
H17A H 0.1064 0.2180 -0.2454 0.074 Uiso 1 1 calc R . .
C18 C 0.1156(5) 0.2547(5) -0.18529(14) 0.0728(19) Uani 1 1 d . . .
H18A H 0.0773 0.3320 -0.1831 0.087 Uiso 1 1 calc R . .
C19 C 0.1654(4) 0.9469(5) 0.16880(12) 0.0534(14) Uani 1 1 d . . .
H19A H 0.2064 0.8820 0.1572 0.064 Uiso 1 1 calc R . .
C20 C 0.0991(5) 1.0706(5) 0.21153(14) 0.0583(15) Uani 1 1 d . . .
H20A H 0.0840 1.1084 0.2360 0.070 Uiso 1 1 calc R . .
C21 C 0.0546(5) 1.1087(6) 0.17492(14) 0.0677(17) Uani 1 1 d . . .
H21A H 0.0051 1.1770 0.1694 0.081 Uiso 1 1 calc R . .
C22 C 0.0691(4) 1.0235(5) 0.10490(13) 0.0542(14) Uani 1 1 d . . .
C25 C 0.0143(4) 1.0054(6) 0.02195(13) 0.0633(16) Uani 1 1 d . . .
C26 C -0.0527(4) 1.0682(5) 0.04686(13) 0.0547(14) Uani 1 1 d . A .
H26A H -0.1194 1.1067 0.0357 0.066 Uiso 1 1 calc R . .
C27 C -0.0267(4) 1.0781(5) 0.08807(14) 0.0545(13) Uani 1 1 d . A .
H27A H -0.0753 1.1223 0.1041 0.065 Uiso 1 1 calc R . .
C28 C 0.3746(3) 0.7296(4) 0.20508(10) 0.0299(9) Uani 1 1 d . . .
C29 C 0.4557(3) 0.6435(4) 0.18497(11) 0.0296(9) Uani 1 1 d . . .
C30 C 0.5268(3) 0.5546(4) 0.20590(11) 0.0341(9) Uani 1 1 d . . .
C31 C 0.6118(4) 0.4955(5) 0.18609(13) 0.0492(12) Uani 1 1 d . . .
H31A H 0.6637 0.4381 0.2007 0.059 Uiso 1 1 d R . .
C32 C 0.6234(4) 0.5194(5) 0.14557(14) 0.0565(14) Uani 1 1 d . . .
H32A H 0.6824 0.4805 0.1328 0.068 Uiso 1 1 calc R . .
C33 C 0.5489(4) 0.5999(5) 0.12384(13) 0.0553(14) Uani 1 1 d . . .
H33A H 0.5550 0.6128 0.0963 0.066 Uiso 1 1 calc R . .
C34 C 0.4655(4) 0.6608(4) 0.14349(11) 0.0404(11) Uani 1 1 d . . .
C35 C 0.3849(4) 0.7669(5) 0.08336(12) 0.0506(14) Uani 1 1 d . . .
C36 C 0.3398(6) 0.6809(5) 0.05668(14) 0.0720(18) Uani 1 1 d U B .
H36A H 0.3137 0.6028 0.0658 0.086 Uiso 1 1 calc R . .
C37 C 0.3314(5) 0.7086(5) 0.01417(13) 0.0560(14) Uani 1 1 d . . .
C38 C 0.3712(4) 0.8256(5) 0.00139(11) 0.0386(10) Uani 1 1 d . B .
C39 C 0.4108(5) 0.9140(6) 0.03078(13) 0.0734(18) Uani 1 1 d U . .
H39A H 0.4328 0.9948 0.0226 0.088 Uiso 1 1 calc R B .
C40 C 0.4184(5) 0.8860(6) 0.07112(13) 0.0629(16) Uani 1 1 d U B .
H40A H 0.4458 0.9464 0.0900 0.075 Uiso 1 1 calc R . .
C43 C 0.3227(4) 0.7676(4) -0.06902(11) 0.0365(10) Uani 1 1 d . . .
C44 C 0.3667(4) 0.8499(5) -0.04089(11) 0.0431(11) Uani 1 1 d . B .
H44A H 0.3958 0.9271 -0.0496 0.052 Uiso 1 1 calc R . .
C45 C 0.3174(4) 0.8018(4) -0.11394(11) 0.0352(10) Uani 1 1 d . B .
C24 C 0.0806(12) 0.9030(15) 0.0406(3) 0.052(4) Uani 0.442(14) 1 d PU A 1
H24A H 0.1034 0.8335 0.0256 0.062 Uiso 0.442(14) 1 calc PR A 1
C23 C 0.1092(11) 0.9125(15) 0.0820(3) 0.048(4) Uani 0.442(14) 1 d PU A 1
H23A H 0.1534 0.8493 0.0953 0.058 Uiso 0.442(14) 1 calc PR A 1
C41 C 0.331(3) 0.615(3) -0.0137(7) 0.045(6) Uani 0.28(3) 1 d PU B 1
H41A H 0.3397 0.5300 -0.0058 0.053 Uiso 0.28(3) 1 calc PR B 1
C42 C 0.318(3) 0.647(3) -0.0538(8) 0.041(6) Uani 0.28(3) 1 d PU B 1
H42A H 0.3039 0.5813 -0.0723 0.049 Uiso 0.28(3) 1 calc PR B 1
C24' C 0.1304(9) 0.9903(13) 0.0403(2) 0.054(4) Uani 0.558(14) 1 d P A 2
H24C H 0.1906 0.9731 0.0228 0.064 Uiso 0.558(14) 1 d PR A 2
C23' C 0.1578(9) 0.9981(13) 0.0806(2) 0.051(4) Uani 0.558(14) 1 d P A 2
H23B H 0.2349 0.9862 0.0919 0.061 Uiso 0.558(14) 1 d PR A 2
C41' C 0.266(2) 0.6270(9) -0.0158(3) 0.066(5) Uani 0.72(3) 1 d P B 2
H41B H 0.2260 0.5535 -0.0067 0.079 Uiso 0.72(3) 1 d PR B 2
C42' C 0.2623(18) 0.6566(11) -0.0562(3) 0.053(4) Uani 0.72(3) 1 d P B 2
H42B H 0.2218 0.6028 -0.0759 0.064 Uiso 0.72(3) 1 d PR B 2
C46 C 0.5108(4) 0.5170(4) 0.24931(11) 0.0357(10) 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'
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
N5 Co1 N5 109.7(2) . 2
N5 Co1 O1 143.57(13) . 2
N5 Co1 O1 95.26(12) 2 2
N5 Co1 O1 95.25(12) . .
N5 Co1 O1 143.58(13) 2 .
O1 Co1 O1 77.76(14) 2 .
N5 Co1 O2 92.25(13) . 2
N5 Co1 O2 94.57(13) 2 2
O1 Co1 O2 58.75(11) 2 2
O1 Co1 O2 110.97(11) . 2
N5 Co1 O2 94.57(13) . .
N5 Co1 O2 92.26(13) 2 .
O1 Co1 O2 110.97(11) 2 .
O1 Co1 O2 58.75(11) . .
O2 Co1 O2 168.14(16) 2 .
O9 Co2 O9 83.50(16) 2_554 .
O9 Co2 N3 92.39(12) 2_554 2_554
O9 Co2 N3 175.84(13) . 2_554
O9 Co2 N3 175.84(13) 2_554 .
O9 Co2 N3 92.39(12) . .
N3 Co2 N3 91.73(19) 2_554 .
O9 Co2 O10 86.33(12) 2_554 2_554
O9 Co2 O10 91.44(12) . 2_554
N3 Co2 O10 87.63(12) 2_554 2_554
N3 Co2 O10 94.45(12) . 2_554
O9 Co2 O10 91.44(12) 2_554 .
O9 Co2 O10 86.33(12) . .
N3 Co2 O10 94.45(12) 2_554 .
N3 Co2 O10 87.63(12) . .
O10 Co2 O10 177.02(17) 2_554 .
O5 Co3 O5 166.04(17) . 2
O5 Co3 N1 95.40(13) . .
O5 Co3 N1 93.77(12) 2 .
O5 Co3 N1 93.77(12) . 2
O5 Co3 N1 95.40(13) 2 2
N1 Co3 N1 97.81(18) . 2
O5 Co3 O1 85.00(11) . 2
O5 Co3 O1 84.25(11) 2 2
N1 Co3 O1 170.55(13) . 2
N1 Co3 O1 91.57(12) 2 2
O5 Co3 O1 84.25(11) . .
O5 Co3 O1 84.99(11) 2 .
N1 Co3 O1 91.57(12) . .
N1 Co3 O1 170.55(13) 2 .
O1 Co3 O1 79.06(16) 2 .
C1 N1 C2 105.6(3) . .
C1 N1 Co3 124.5(3) . .
C2 N1 Co3 127.7(3) . .
C1 N2 C3 107.2(3) . .
C1 N2 C4 126.9(4) . .
C3 N2 C4 125.9(4) . .
C16 N3 C17 104.4(4) . .
C16 N3 Co2 124.7(3) . .
C17 N3 Co2 130.7(3) . .
C16 N4 C18 105.8(3) . .
C16 N4 C13 125.8(4) . .
C18 N4 C13 128.4(4) . .
C19 N5 C20 105.2(4) . .
C19 N5 Co1 124.5(3) . .
C20 N5 Co1 130.0(3) . .
C19 N6 C21 106.4(4) . .
C19 N6 C22 125.7(4) . .
C21 N6 C22 127.8(4) . .
C28 O1 Co3 116.3(2) . .
C28 O1 Co1 90.4(2) . .
Co3 O1 Co1 101.59(11) . .
C28 O2 Co1 89.2(3) . .
C46 O5 Co3 131.4(3) . .
H7B O7 H7A 102.9 . .
C34 O8 C35 119.4(3) . .
Co2 O9 H9A 109.2 . .
Co2 O9 H9B 109.3 . .
H9A O9 H9B 109.5 . .
Co2 O10 H10B 109.3 . .
Co2 O10 H10A 109.3 . .
H10B O10 H10A 109.5 . .
N1 C1 N2 111.1(4) . .
N1 C1 H1A 124.5 . .
N2 C1 H1A 124.5 . .
C3 C2 N1 110.2(4) . .
C3 C2 H2A 124.9 . .
N1 C2 H2A 124.9 . .
C2 C3 N2 106.0(4) . .
C2 C3 H3A 127.0 . .
N2 C3 H3A 127.0 . .
C9 C4 C5 120.4(4) . .
C9 C4 N2 121.0(4) . .
C5 C4 N2 118.6(4) . .
C4 C5 C6 119.2(4) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
C7 C6 C5 121.9(4) . .
C7 C6 H6A 119.0 . .
C5 C6 H6A 119.0 . .
C8 C7 C6 117.3(4) . .
C8 C7 C10 122.4(4) . .
C6 C7 C10 120.3(4) . .
C7 C8 C9 121.5(4) . .
C7 C8 H8A 119.3 . .
C9 C8 H8A 119.3 . .
C4 C9 C8 119.6(4) . .
C4 C9 H9C 120.2 . .
C8 C9 H9C 120.2 . .
C15 C10 C11 116.7(4) . .
C15 C10 C7 123.7(4) . .
C11 C10 C7 119.6(4) . .
C10 C11 C12 122.0(5) . .
C10 C11 H11A 119.0 . .
C12 C11 H11A 119.0 . .
C13 C12 C11 120.4(5) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C14 C13 C12 118.9(4) . .
C14 C13 N4 121.6(4) . .
C12 C13 N4 119.4(4) . .
C13 C14 C15 120.5(5) . .
C13 C14 H14A 119.8 . .
C15 C14 H14A 119.8 . .
C10 C15 C14 121.5(5) . .
C10 C15 H15A 119.3 . .
C14 C15 H15A 119.3 . .
N3 C16 N4 112.6(4) . .
N3 C16 H16A 123.7 . .
N4 C16 H16A 123.7 . .
C18 C17 N3 110.4(4) . .
C18 C17 H17A 124.8 . .
N3 C17 H17A 124.8 . .
C17 C18 N4 106.7(4) . .
C17 C18 H18A 126.6 . .
N4 C18 H18A 126.6 . .
N5 C19 N6 112.1(4) . .
N5 C19 H19A 123.9 . .
N6 C19 H19A 123.9 . .
C21 C20 N5 110.0(4) . .
C21 C20 H20A 125.0 . .
N5 C20 H20A 125.0 . .
C20 C21 N6 106.2(4) . .
C20 C21 H21A 126.9 . .
N6 C21 H21A 126.9 . .
C27 C22 C23' 118.6(5) . .
C27 C22 N6 121.1(4) . .
C23' C22 N6 117.4(5) . .
C27 C22 C23 114.0(6) . .
C23' C22 C23 43.4(5) . .
N6 C22 C23 118.3(5) . .
C26 C25 C24 114.9(6) . .
C26 C25 C24' 111.4(5) . .
C24 C25 C24' 44.0(6) . .
C26 C25 C25 122.7(5) . 3_575
C24 C25 C25 116.3(7) . 3_575
C24' C25 C25 122.7(6) . 3_575
C25 C26 C27 123.0(4) . .
C25 C26 H26A 118.5 . .
C27 C26 H26A 118.5 . .
C22 C27 C26 119.7(5) . .
C22 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
O2 C28 O1 120.1(4) . .
O2 C28 C29 118.7(4) . .
O1 C28 C29 121.2(4) . .
C30 C29 C34 118.9(4) . .
C30 C29 C28 123.6(3) . .
C34 C29 C28 117.3(3) . .
C31 C30 C29 119.2(4) . .
C31 C30 C46 118.6(4) . .
C29 C30 C46 122.2(4) . .
C30 C31 C32 120.5(4) . .
C30 C31 H31A 119.6 . .
C32 C31 H31A 120.0 . .
C33 C32 C31 120.9(4) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C34 C33 C32 118.9(4) . .
C34 C33 H33A 120.6 . .
C32 C33 H33A 120.6 . .
C33 C34 O8 124.5(4) . .
C33 C34 C29 121.3(4) . .
O8 C34 C29 114.2(4) . .
C36 C35 C40 121.4(4) . .
C36 C35 O8 121.6(5) . .
C40 C35 O8 116.6(5) . .
C35 C36 C37 120.4(5) . .
C35 C36 H36A 119.8 . .
C37 C36 H36A 119.8 . .
C41 C37 C38 114.7(12) . .
C41 C37 C36 121.5(12) . .
C38 C37 C36 118.5(5) . .
C41 C37 C41' 31.1(9) . .
C38 C37 C41' 118.3(5) . .
C36 C37 C41' 122.5(6) . .
C37 C38 C39 118.3(4) . .
C37 C38 C44 118.0(4) . .
C39 C38 C44 123.7(4) . .
C40 C39 C38 122.4(5) . .
C40 C39 H39A 118.8 . .
C38 C39 H39A 118.8 . .
C39 C40 C35 118.9(5) . .
C39 C40 H40A 120.6 . .
C35 C40 H40A 120.6 . .
C44 C43 C42 111.2(13) . .
C44 C43 C42' 119.0(5) . .
C42 C43 C42' 26.8(9) . .
C44 C43 C45 120.8(4) . .
C42 C43 C45 125.4(12) . .
C42' C43 C45 119.4(6) . .
C43 C44 C38 123.6(4) . .
C43 C44 H44A 118.2 . .
C38 C44 H44A 118.2 . .
O4 C45 O3 125.8(4) . .
O4 C45 C43 118.2(4) . .
O3 C45 C43 115.9(4) . .
C23 C24 C25 117.0(10) . .
C23 C24 H24A 121.5 . .
C25 C24 H24A 121.5 . .
C24 C23 C22 119.8(9) . .
C24 C23 H23A 120.1 . .
C22 C23 H23A 120.1 . .
C37 C41 C42 119(2) . .
C37 C41 H41A 120.7 . .
C42 C41 H41A 120.7 . .
C37 C41 H41B 100.3 . .
C42 C41 H41B 103.3 . .
H41A C41 H41B 66.4 . .
C43 C42 C41 126(2) . .
C43 C42 H42A 117.1 . .
C41 C42 H42A 117.1 . .
C43 C42 H42B 100.0 . .
C41 C42 H42B 117.5 . .
H42A C42 H42B 45.8 . .
C23' C24' C25 123.4(8) . .
C23' C24' H24C 118.3 . .
C25 C24' H24C 118.3 . .
C24' C23' C22 116.9(8) . .
C24' C23' H23B 121.7 . .
C22 C23' H23B 121.4 . .
C42' C41' C37 120.2(9) . .
C42' C41' H41B 120.2 . .
C37 C41' H41B 119.6 . .
C41' C42' C43 119.2(9) . .
C41' C42' H42B 120.7 . .
C43 C42' H42B 120.0 . .
O6 C46 O5 124.0(4) . .
O6 C46 C30 118.3(4) . .
O5 C46 C30 117.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N5 2.004(3) .
Co1 N5 2.004(3) 2
Co1 O1 2.198(3) 2
Co1 O1 2.198(3) .
Co1 O2 2.243(3) 2
Co1 O2 2.243(3) .
Co2 O9 2.083(3) 2_554
Co2 O9 2.083(3) .
Co2 N3 2.107(3) 2_554
Co2 N3 2.107(3) .
Co2 O10 2.240(3) 2_554
Co2 O10 2.240(3) .
Co3 O5 2.072(3) .
Co3 O5 2.072(3) 2
Co3 N1 2.077(3) .
Co3 N1 2.077(3) 2
Co3 O1 2.168(3) 2
Co3 O1 2.168(3) .
N1 C1 1.316(5) .
N1 C2 1.372(5) .
N2 C1 1.348(5) .
N2 C3 1.371(5) .
N2 C4 1.432(5) .
N3 C16 1.309(5) .
N3 C17 1.356(6) .
N4 C16 1.342(5) .
N4 C18 1.354(5) .
N4 C13 1.430(5) .
N5 C19 1.301(5) .
N5 C20 1.350(6) .
N6 C19 1.332(5) .
N6 C21 1.354(6) .
N6 C22 1.430(5) .
O1 C28 1.275(5) .
O2 C28 1.240(5) .
O3 C45 1.252(5) .
O4 C45 1.239(5) .
O5 C46 1.268(5) .
O6 C46 1.240(5) .
O7 H7B 0.8339 .
O7 H7A 0.8548 .
O8 C34 1.389(5) .
O8 C35 1.403(5) .
O9 H9A 0.9600 .
O9 H9B 0.9600 .
O10 H10B 0.9600 .
O10 H10A 0.9600 .
C1 H1A 0.9300 .
C2 C3 1.345(6) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C9 1.368(6) .
C4 C5 1.380(6) .
C5 C6 1.387(6) .
C5 H5A 0.9300 .
C6 C7 1.385(6) .
C6 H6A 0.9300 .
C7 C8 1.383(6) .
C7 C10 1.489(5) .
C8 C9 1.394(6) .
C8 H8A 0.9300 .
C9 H9C 0.9300 .
C10 C15 1.366(7) .
C10 C11 1.371(6) .
C11 C12 1.379(6) .
C11 H11A 0.9300 .
C12 C13 1.359(6) .
C12 H12A 0.9300 .
C13 C14 1.350(6) .
C14 C15 1.396(6) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.343(6) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.344(6) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.343(6) .
C22 C23' 1.386(10) .
C22 C23 1.482(13) .
C25 C26 1.350(6) .
C25 C24 1.435(13) .
C25 C24' 1.457(10) .
C25 C25 1.472(8) 3_575
C26 C27 1.380(6) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C29 1.499(5) .
C29 C30 1.398(5) .
C29 C34 1.398(5) .
C30 C31 1.378(6) .
C30 C46 1.515(5) .
C31 C32 1.381(6) .
C31 H31A 0.9601 .
C32 C33 1.378(6) .
C32 H32A 0.9300 .
C33 C34 1.369(6) .
C33 H33A 0.9300 .
C35 C36 1.342(7) .
C35 C40 1.376(7) .
C36 C37 1.433(6) .
C36 H36A 0.9300 .
C37 C41 1.34(3) .
C37 C38 1.387(6) .
C37 C41' 1.477(15) .
C38 C39 1.397(7) .
C38 C44 1.420(5) .
C39 C40 1.364(6) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C43 C44 1.344(6) .
C43 C42 1.36(3) .
C43 C42' 1.439(12) .
C43 C45 1.526(5) .
C44 H44A 0.9300 .
C24 C23 1.393(15) .
C24 H24A 0.9300 .
C23 H23A 0.9300 .
C41 C42 1.37(4) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C24' C23' 1.352(11) .
C24' H24C 0.9600 .
C23' H23B 0.9600 .
C41' C42' 1.371(13) .
C41' H41B 0.9600 .
C42' H42B 0.9600 .
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
O5 Co3 N1 C1 -123.4(3) .
O5 Co3 N1 C1 46.1(4) 2
N1 Co3 N1 C1 142.1(4) 2
O1 Co3 N1 C1 -31.4(10) 2
O1 Co3 N1 C1 -39.0(3) .
O5 Co3 N1 C2 37.5(4) .
O5 Co3 N1 C2 -153.1(4) 2
N1 Co3 N1 C2 -57.1(3) 2
O1 Co3 N1 C2 129.4(7) 2
O1 Co3 N1 C2 121.8(4) .
O9 Co2 N3 C16 40(2) 2_554
O9 Co2 N3 C16 48.8(4) .
N3 Co2 N3 C16 -131.8(4) 2_554
O10 Co2 N3 C16 140.4(4) 2_554
O10 Co2 N3 C16 -37.4(4) .
O9 Co2 N3 C17 -145.0(17) 2_554
O9 Co2 N3 C17 -136.1(5) .
N3 Co2 N3 C17 43.3(4) 2_554
O10 Co2 N3 C17 -44.4(5) 2_554
O10 Co2 N3 C17 137.7(5) .
N5 Co1 N5 C19 138.7(5) 2
O1 Co1 N5 C19 -90.8(4) 2
O1 Co1 N5 C19 -14.3(4) .
O2 Co1 N5 C19 -125.6(4) 2
O2 Co1 N5 C19 44.7(4) .
N5 Co1 N5 C20 -48.6(4) 2
O1 Co1 N5 C20 81.9(5) 2
O1 Co1 N5 C20 158.4(4) .
O2 Co1 N5 C20 47.1(5) 2
O2 Co1 N5 C20 -142.6(4) .
O5 Co3 O1 C28 10.2(3) .
O5 Co3 O1 C28 -178.7(3) 2
N1 Co3 O1 C28 -85.0(3) .
N1 Co3 O1 C28 88.5(8) 2
O1 Co3 O1 C28 96.2(3) 2
O5 Co3 O1 Co1 -86.00(12) .
O5 Co3 O1 Co1 85.09(12) 2
N1 Co3 O1 Co1 178.74(14) .
N1 Co3 O1 Co1 -7.7(8) 2
O1 Co3 O1 Co1 0.0 2
N5 Co1 O1 C28 99.2(2) .
N5 Co1 O1 C28 -34.8(3) 2
O1 Co1 O1 C28 -117.0(2) 2
O2 Co1 O1 C28 -166.4(2) 2
O2 Co1 O1 C28 7.0(2) .
N5 Co1 O1 Co3 -143.79(14) .
N5 Co1 O1 Co3 82.2(2) 2
O1 Co1 O1 Co3 0.0 2
O2 Co1 O1 Co3 -49.34(13) 2
O2 Co1 O1 Co3 124.05(15) .
N5 Co1 O2 C28 -100.6(2) .
N5 Co1 O2 C28 149.4(2) 2
O1 Co1 O2 C28 52.9(2) 2
O1 Co1 O2 C28 -7.2(2) .
O2 Co1 O2 C28 24.3(2) 2
O5 Co3 O5 C46 -125.4(4) 2
N1 Co3 O5 C46 5.4(4) .
N1 Co3 O5 C46 103.6(4) 2
O1 Co3 O5 C46 -165.2(4) 2
O1 Co3 O5 C46 -85.7(4) .
C2 N1 C1 N2 -0.5(5) .
Co3 N1 C1 N2 163.9(3) .
C3 N2 C1 N1 0.3(5) .
C4 N2 C1 N1 -177.3(4) .
C1 N1 C2 C3 0.5(6) .
Co3 N1 C2 C3 -163.2(3) .
N1 C2 C3 N2 -0.3(6) .
C1 N2 C3 C2 0.0(6) .
C4 N2 C3 C2 177.7(4) .
C1 N2 C4 C9 -36.8(7) .
C3 N2 C4 C9 146.0(5) .
C1 N2 C4 C5 144.3(5) .
C3 N2 C4 C5 -32.9(7) .
C9 C4 C5 C6 -2.1(8) .
N2 C4 C5 C6 176.8(4) .
C4 C5 C6 C7 -0.8(8) .
C5 C6 C7 C8 3.2(8) .
C5 C6 C7 C10 -175.0(5) .
C6 C7 C8 C9 -2.9(7) .
C10 C7 C8 C9 175.2(4) .
C5 C4 C9 C8 2.4(7) .
N2 C4 C9 C8 -176.5(4) .
C7 C8 C9 C4 0.1(8) .
C8 C7 C10 C15 30.6(8) .
C6 C7 C10 C15 -151.3(6) .
C8 C7 C10 C11 -150.1(5) .
C6 C7 C10 C11 28.0(7) .
C15 C10 C11 C12 -1.3(9) .
C7 C10 C11 C12 179.4(5) .
C10 C11 C12 C13 -0.9(9) .
C11 C12 C13 C14 3.5(9) .
C11 C12 C13 N4 179.6(5) .
C16 N4 C13 C14 -163.0(5) .
C18 N4 C13 C14 20.4(8) .
C16 N4 C13 C12 21.0(7) .
C18 N4 C13 C12 -155.6(6) .
C12 C13 C14 C15 -3.8(9) .
N4 C13 C14 C15 -179.8(5) .
C11 C10 C15 C14 0.9(9) .
C7 C10 C15 C14 -179.8(5) .
C13 C14 C15 C10 1.7(10) .
C17 N3 C16 N4 0.3(6) .
Co2 N3 C16 N4 176.5(3) .
C18 N4 C16 N3 0.3(6) .
C13 N4 C16 N3 -176.9(4) .
C16 N3 C17 C18 -0.7(7) .
Co2 N3 C17 C18 -176.6(4) .
N3 C17 C18 N4 1.0(7) .
C16 N4 C18 C17 -0.8(7) .
C13 N4 C18 C17 176.3(5) .
C20 N5 C19 N6 -0.5(6) .
Co1 N5 C19 N6 173.7(3) .
C21 N6 C19 N5 1.1(7) .
C22 N6 C19 N5 -176.1(5) .
C19 N5 C20 C21 -0.3(7) .
Co1 N5 C20 C21 -174.1(4) .
N5 C20 C21 N6 1.0(7) .
C19 N6 C21 C20 -1.3(7) .
C22 N6 C21 C20 175.9(5) .
C19 N6 C22 C27 157.5(6) .
C21 N6 C22 C27 -19.2(9) .
C19 N6 C22 C23' -42.0(10) .
C21 N6 C22 C23' 141.4(8) .
C19 N6 C22 C23 7.4(10) .
C21 N6 C22 C23 -169.2(8) .
C24 C25 C26 C27 28.0(11) .
C24' C25 C26 C27 -20.0(10) .
C25 C25 C26 C27 179.6(7) 3_575
C23' C22 C27 C26 22.1(11) .
N6 C22 C27 C26 -177.6(5) .
C23 C22 C27 C26 -26.4(10) .
C25 C26 C27 C22 0.0(9) .
Co1 O2 C28 O1 12.4(3) .
Co1 O2 C28 C29 -169.4(3) .
Co3 O1 C28 O2 -115.8(3) .
Co1 O1 C28 O2 -12.6(3) .
Co3 O1 C28 C29 66.0(4) .
Co1 O1 C28 C29 169.1(3) .
O2 C28 C29 C30 91.6(5) .
O1 C28 C29 C30 -90.2(5) .
O2 C28 C29 C34 -83.7(5) .
O1 C28 C29 C34 94.6(5) .
C34 C29 C30 C31 6.2(6) .
C28 C29 C30 C31 -169.0(4) .
C34 C29 C30 C46 -171.5(4) .
C28 C29 C30 C46 13.3(6) .
C29 C30 C31 C32 -2.9(7) .
C46 C30 C31 C32 174.8(5) .
C30 C31 C32 C33 -1.6(8) .
C31 C32 C33 C34 2.8(9) .
C32 C33 C34 O8 178.6(5) .
C32 C33 C34 C29 0.6(8) .
C35 O8 C34 C33 4.7(8) .
C35 O8 C34 C29 -177.1(5) .
C30 C29 C34 C33 -5.1(7) .
C28 C29 C34 C33 170.4(5) .
C30 C29 C34 O8 176.7(4) .
C28 C29 C34 O8 -7.8(6) .
C34 O8 C35 C36 75.6(7) .
C34 O8 C35 C40 -112.3(5) .
C40 C35 C36 C37 3.7(9) .
O8 C35 C36 C37 175.4(5) .
C35 C36 C37 C41 153.2(18) .
C35 C36 C37 C38 0.2(9) .
C35 C36 C37 C41' -170.0(11) .
C41 C37 C38 C39 -158.8(17) .
C36 C37 C38 C39 -4.0(8) .
C41' C37 C38 C39 166.5(11) .
C41 C37 C38 C44 22.8(17) .
C36 C37 C38 C44 177.5(5) .
C41' C37 C38 C44 -11.9(12) .
C37 C38 C39 C40 4.3(9) .
C44 C38 C39 C40 -177.3(5) .
C38 C39 C40 C35 -0.6(9) .
C36 C35 C40 C39 -3.5(9) .
O8 C35 C40 C39 -175.6(5) .
C42 C43 C44 C38 -19.5(16) .
C42' C43 C44 C38 9.0(12) .
C45 C43 C44 C38 178.2(4) .
C37 C38 C44 C43 2.2(7) .
C39 C38 C44 C43 -176.1(5) .
C44 C43 C45 O4 30.1(6) .
C42 C43 C45 O4 -129.7(18) .
C42' C43 C45 O4 -160.8(10) .
C44 C43 C45 O3 -148.8(4) .
C42 C43 C45 O3 51.4(18) .
C42' C43 C45 O3 20.3(11) .
C26 C25 C24 C23 -27.1(15) .
C24' C25 C24 C23 68.5(12) .
C25 C25 C24 C23 179.4(10) 3_575
C25 C24 C23 C22 1.3(18) .
C27 C22 C23 C24 25.5(15) .
C23' C22 C23 C24 -81.4(13) .
N6 C22 C23 C24 177.6(10) .
C38 C37 C41 C42 -29(2) .
C36 C37 C41 C42 177.1(14) .
C41' C37 C41 C42 75(3) .
C44 C43 C42 C41 13(3) .
C42' C43 C42 C41 -99(4) .
C45 C43 C42 C41 174.7(15) .
C37 C41 C42 C43 11(3) .
C26 C25 C24' C23' 20.5(14) .
C24 C25 C24' C23' -83.7(13) .
C25 C25 C24' C23' -179.1(10) 3_575
C25 C24' C23' C22 -0.8(17) .
C27 C22 C23' C24' -21.0(14) .
N6 C22 C23' C24' 177.9(8) .
C23 C22 C23' C24' 74.6(12) .
C41 C37 C41' C42' -81(3) .
C38 C37 C41' C42' 10.9(16) .
C36 C37 C41' C42' -179.0(8) .
C37 C41' C42' C43 0.2(15) .
C44 C43 C42' C41' -9.9(14) .
C42 C43 C42' C41' 70(3) .
C45 C43 C42' C41' -179.3(8) .
Co3 O5 C46 O6 -118.6(4) .
Co3 O5 C46 C30 61.0(5) .
C31 C30 C46 O6 8.6(6) .
C29 C30 C46 O6 -173.8(4) .
C31 C30 C46 O5 -171.0(4) .
C29 C30 C46 O5 6.6(6) .
