#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:27:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180080 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052647.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_7052647
loop_
_publ_author_name
'Craig, Gavin A.'
'Costa, José Sánchez'
'Aguilà, David'
'Barrios, Leoní A.'
'Roubeau, Olivier'
'Teat, Simon J.'
'Aromí, Guillem'
_publ_section_title
;
 Molecular [Co(iii)Co(ii)] × 2 assemblies of a new
 bis-phenol/pyrazolyl ligand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1202
_journal_paper_doi               10.1039/c0nj00861c
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C71 H54 Co4 N12 O7, 3(C5 H5 N), 2(C H4 O)'
_chemical_formula_sum            'C88 H77 Co4 N15 O9'
_chemical_formula_weight         1724.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 91.5270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4549(7)
_cell_length_b                   12.6214(7)
_cell_length_c                   26.4841(15)
_cell_measurement_reflns_used    7931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.04
_cell_measurement_theta_min      3.04
_cell_volume                     4161.8(4)
_computing_cell_refinement       'Bruker SAINT v7.56a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.56a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            43906
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.07
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 Bruker AXS Madison WI US'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         12046
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1163P)²+2.5472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                8370
_reflns_number_total             12046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00861c.txt
_cod_data_source_block           gac163a
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7052647
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -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 0.56505(3) 0.12397(4) 0.802774(14) 0.02980(12) Uani 1 1 d . . .
Co2 Co 0.69531(4) 0.25203(4) 0.913723(15) 0.03173(13) Uani 1 1 d . . .
O1 O 0.5511(2) -0.0297(2) 0.78596(9) 0.0410(6) Uani 1 1 d . . .
O2 O 0.6460(2) 0.3209(2) 0.97239(8) 0.0404(5) Uani 1 1 d . . .
O3 O 0.1871(2) 0.3453(2) 0.57783(9) 0.0432(6) Uani 1 1 d . . .
O4 O 0.5000 0.2042(3) 0.7500 0.0414(8) Uani 1 2 d S . .
N1 N 0.5623(2) 0.1702(2) 0.91193(9) 0.0307(5) Uani 1 1 d . . .
N2 N 0.5046(2) 0.1392(2) 0.86960(9) 0.0300(5) Uani 1 1 d . . .
N3 N 0.2817(2) 0.1507(2) 0.68759(9) 0.0314(5) Uani 1 1 d . . .
N4 N 0.2341(2) 0.1949(2) 0.64516(9) 0.0313(5) Uani 1 1 d . . .
N5 N 0.7666(2) 0.1431(2) 0.95430(10) 0.0319(5) Uani 1 1 d . . .
N6 N 0.6255(3) 0.3654(2) 0.87466(11) 0.0441(7) Uani 1 1 d . . .
C1 C 0.5000 -0.0756(4) 0.7500 0.0404(11) Uani 1 2 d S . .
C2 C 0.5000 -0.1929(5) 0.7500 0.0612(16) Uani 1 2 d S . .
H2A H 0.4583 -0.2188 0.7206 0.092 Uiso 0.50 1 calc PR . .
H2B H 0.4677 -0.2188 0.7810 0.092 Uiso 0.50 1 calc PR . .
H2C H 0.5740 -0.2188 0.7484 0.092 Uiso 0.50 1 calc PR . .
C3 C 0.6052(3) 0.2689(3) 1.01110(12) 0.0391(8) Uani 1 1 d . . .
C4 C 0.6322(4) 0.3020(3) 1.06078(13) 0.0489(9) Uani 1 1 d . . .
H4A H 0.6808 0.3592 1.0663 0.059 Uiso 1 1 calc R . .
C5 C 0.5870(4) 0.2501(4) 1.10176(14) 0.0536(11) Uani 1 1 d . . .
H5A H 0.6051 0.2726 1.1351 0.064 Uiso 1 1 calc R . .
C6 C 0.5177(3) 0.1679(4) 1.09468(13) 0.0496(10) Uani 1 1 d . . .
H6A H 0.4884 0.1333 1.1230 0.060 Uiso 1 1 calc R . .
C7 C 0.4893(3) 0.1343(3) 1.04595(13) 0.0433(8) Uani 1 1 d . . .
H7A H 0.4399 0.0777 1.0412 0.052 Uiso 1 1 calc R . .
C8 C 0.5337(3) 0.1842(3) 1.00400(11) 0.0376(7) Uani 1 1 d . . .
C9 C 0.5000(3) 0.1538(3) 0.95273(12) 0.0358(7) Uani 1 1 d . . .
C10 C 0.4024(3) 0.1108(3) 0.93641(12) 0.0400(8) Uani 1 1 d . . .
H10A H 0.3442 0.0905 0.9568 0.048 Uiso 1 1 calc R . .
C11 C 0.4076(2) 0.1038(3) 0.88439(12) 0.0350(7) Uani 1 1 d . . .
C12 C 0.3245(2) 0.0632(3) 0.84860(12) 0.0366(7) Uani 1 1 d . . .
C13 C 0.2608(3) -0.0218(3) 0.86328(12) 0.0408(8) Uani 1 1 d . . .
H13A H 0.2725 -0.0533 0.8955 0.049 Uiso 1 1 calc R . .
C14 C 0.1803(3) -0.0606(4) 0.83102(14) 0.0480(9) Uani 1 1 d . . .
H14A H 0.1376 -0.1187 0.8413 0.058 Uiso 1 1 calc R . .
C15 C 0.1621(3) -0.0150(3) 0.78389(13) 0.0419(8) Uani 1 1 d . . .
H15A H 0.1069 -0.0419 0.7620 0.050 Uiso 1 1 calc R . .
C16 C 0.2247(2) 0.0703(3) 0.76866(12) 0.0383(7) Uani 1 1 d . . .
C17 C 0.3026(3) 0.1108(3) 0.80190(13) 0.0419(8) Uani 1 1 d . . .
H17A H 0.3417 0.1721 0.7926 0.050 Uiso 1 1 calc R . .
C18 C 0.2018(3) 0.1190(3) 0.71861(12) 0.0351(7) Uani 1 1 d . . .
C19 C 0.1034(3) 0.1423(3) 0.69590(12) 0.0398(8) Uani 1 1 d . . .
H19A H 0.0346 0.1280 0.7089 0.048 Uiso 1 1 calc R . .
C20 C 0.1259(3) 0.1914(3) 0.64984(11) 0.0352(7) Uani 1 1 d . . .
C21 C 0.0494(3) 0.2375(3) 0.61378(12) 0.0394(8) Uani 1 1 d . . .
C22 C -0.0593(3) 0.2115(4) 0.61439(14) 0.0466(9) Uani 1 1 d . . .
H22A H -0.0831 0.1580 0.6367 0.056 Uiso 1 1 calc R . .
C23 C -0.1336(4) 0.2629(4) 0.58276(17) 0.0595(12) Uani 1 1 d . . .
H23A H -0.2076 0.2449 0.5835 0.071 Uiso 1 1 calc R . .
C24 C -0.0983(4) 0.3409(5) 0.55011(19) 0.0685(14) Uani 1 1 d . . .
H24A H -0.1487 0.3764 0.5285 0.082 Uiso 1 1 calc R . .
C25 C 0.0078(4) 0.3670(4) 0.54871(16) 0.0579(11) Uani 1 1 d . . .
H25A H 0.0301 0.4206 0.5261 0.070 Uiso 1 1 calc R . .
C26 C 0.0853(3) 0.3158(3) 0.58025(13) 0.0440(8) Uani 1 1 d . . .
C27 C 0.7618(3) 0.0408(3) 0.94075(12) 0.0349(7) Uani 1 1 d . . .
H27A H 0.7223 0.0218 0.9109 0.042 Uiso 1 1 calc R . .
C28 C 0.8128(3) -0.0382(3) 0.96901(13) 0.0403(8) Uani 1 1 d . . .
H28A H 0.8084 -0.1101 0.9586 0.048 Uiso 1 1 calc R . .
C29 C 0.8703(3) -0.0103(3) 1.01269(13) 0.0438(8) Uani 1 1 d . . .
H29A H 0.9058 -0.0629 1.0327 0.053 Uiso 1 1 calc R . .
C30 C 0.8750(3) 0.0946(3) 1.02650(12) 0.0422(8) Uani 1 1 d . . .
H30A H 0.9139 0.1155 1.0562 0.051 Uiso 1 1 calc R . .
C31 C 0.8227(3) 0.1696(3) 0.99686(12) 0.0375(7) Uani 1 1 d . . .
H31A H 0.8262 0.2419 1.0067 0.045 Uiso 1 1 calc R . .
C32 C 0.5243(4) 0.3929(4) 0.88427(15) 0.0547(11) Uani 1 1 d . . .
H32A H 0.4851 0.3526 0.9078 0.066 Uiso 1 1 calc R . .
C33 C 0.4743(6) 0.4806(4) 0.86020(17) 0.0776(18) Uani 1 1 d . . .
H33A H 0.4023 0.4993 0.8673 0.093 Uiso 1 1 calc R . .
C34 C 0.5317(7) 0.5377(4) 0.8267(2) 0.088(2) Uani 1 1 d . . .
H34A H 0.5002 0.5978 0.8106 0.106 Uiso 1 1 calc R . .
C35 C 0.6372(6) 0.5080(4) 0.8160(2) 0.0797(17) Uani 1 1 d . . .
H35A H 0.6781 0.5455 0.7920 0.096 Uiso 1 1 calc R . .
C36 C 0.6783(5) 0.4224(4) 0.84159(16) 0.0590(11) Uani 1 1 d . . .
H36A H 0.7502 0.4024 0.8351 0.071 Uiso 1 1 calc R . .
C37 C 0.5000 0.3135(6) 0.7500 0.093(3) Uani 1 2 d SU . .
H37A H 0.4624 0.3394 0.7195 0.140 Uiso 0.50 1 calc PR . .
H37B H 0.5742 0.3394 0.7506 0.140 Uiso 0.50 1 calc PR . .
H37C H 0.4634 0.3394 0.7799 0.140 Uiso 0.50 1 calc PR . .
N1S N 0.9630(4) 0.7982(5) 0.87834(18) 0.0766(13) Uani 1 1 d . . .
C2S C 0.9223(6) 0.7112(6) 0.8995(2) 0.0884(19) Uani 1 1 d . . .
H2SA H 0.9708 0.6679 0.9187 0.106 Uiso 1 1 calc R . .
C3S C 0.8193(6) 0.6793(6) 0.8963(2) 0.088(2) Uani 1 1 d . . .
H3SA H 0.7959 0.6159 0.9120 0.106 Uiso 1 1 calc R . .
C4S C 0.7483(5) 0.7446(6) 0.8686(3) 0.0908(18) Uani 1 1 d U . .
H4SA H 0.6743 0.7266 0.8659 0.109 Uiso 1 1 calc R . .
C5S C 0.7851(4) 0.8356(6) 0.8448(2) 0.0813(15) Uani 1 1 d U . .
H5SA H 0.7386 0.8800 0.8252 0.098 Uiso 1 1 calc R . .
C6S C 0.8939(4) 0.8576(5) 0.85157(19) 0.0695(14) Uani 1 1 d . . .
H6SA H 0.9210 0.9195 0.8359 0.083 Uiso 1 1 calc R . .
O1S O 0.7300(3) 0.5251(3) 0.9826(2) 0.0908(14) Uani 1 1 d . . .
H1S H 0.7176 0.4698 0.9657 0.136 Uiso 1 1 calc R . .
C1S C 0.6343(4) 0.5766(4) 0.9914(2) 0.0611(12) Uani 1 1 d . . .
H1S1 H 0.6494 0.6478 1.0046 0.092 Uiso 1 1 calc R . .
H1S2 H 0.5937 0.5364 1.0162 0.092 Uiso 1 1 calc R . .
H1S3 H 0.5921 0.5821 0.9598 0.092 Uiso 1 1 calc R . .
N2S N 0.1930(11) 0.6668(11) 0.7835(5) 0.147(4) Uani 0.50 1 d PGU . .
C7S C 0.2440(8) 0.5823(13) 0.8077(5) 0.147(4) Uani 0.50 1 d PGU . .
H7S H 0.3200 0.5821 0.8120 0.176 Uiso 0.50 1 calc PR . .
C8S C 0.1839(12) 0.4983(11) 0.8257(5) 0.164(4) Uani 0.50 1 d PGU . .
H8S H 0.2188 0.4405 0.8423 0.196 Uiso 0.50 1 calc PR . .
C9S C 0.0728(12) 0.4987(12) 0.8195(6) 0.164(4) Uani 0.50 1 d PGU . .
H9S H 0.0317 0.4412 0.8317 0.197 Uiso 0.50 1 calc PR . .
C10S C 0.0217(8) 0.5832(14) 0.7952(6) 0.165(4) Uani 0.50 1 d PGU . .
H10S H -0.0543 0.5834 0.7909 0.199 Uiso 0.50 1 calc PR . .
C11S C 0.0818(11) 0.6672(11) 0.7772(5) 0.159(4) Uani 0.50 1 d PGU . .
H11S H 0.0469 0.7250 0.7607 0.190 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Co Co 0.1760 1.1404
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
O4 Co1 N3 113.77(10) . 2_656 ?
O4 Co1 N2 116.72(9) . . ?
N3 Co1 N2 105.33(11) 2_656 . ?
O4 Co1 O1 108.81(12) . . ?
N3 Co1 O1 106.04(11) 2_656 . ?
N2 Co1 O1 105.36(11) . . ?
O3 Co2 O2 83.36(11) 2_656 . ?
O3 Co2 N5 91.94(12) 2_656 . ?
O2 Co2 N5 91.38(11) . . ?
O3 Co2 N4 87.73(11) 2_656 2_656 ?
O2 Co2 N4 171.07(12) . 2_656 ?
N5 Co2 N4 88.38(11) . 2_656 ?
O3 Co2 N1 171.21(11) 2_656 . ?
O2 Co2 N1 88.23(11) . . ?
N5 Co2 N1 90.81(11) . . ?
N4 Co2 N1 100.70(11) 2_656 . ?
O3 Co2 N6 86.50(14) 2_656 . ?
O2 Co2 N6 87.07(12) . . ?
N5 Co2 N6 177.92(12) . . ?
N4 Co2 N6 92.94(13) 2_656 . ?
N1 Co2 N6 90.53(13) . . ?
C1 O1 Co1 130.4(3) . . ?
C3 O2 Co2 123.0(2) . . ?
C26 O3 Co2 124.0(2) . 2_656 ?
C37 O4 Co1 122.38(10) . 2_656 ?
C37 O4 Co1 122.38(10) . . ?
Co1 O4 Co1 115.2(2) 2_656 . ?
C9 N1 N2 107.9(3) . . ?
C9 N1 Co2 124.2(2) . . ?
N2 N1 Co2 126.58(19) . . ?
C11 N2 N1 108.0(2) . . ?
C11 N2 Co1 126.7(2) . . ?
N1 N2 Co1 124.28(19) . . ?
C18 N3 N4 107.8(2) . . ?
C18 N3 Co1 126.6(2) . 2_656 ?
N4 N3 Co1 125.21(19) . 2_656 ?
C20 N4 N3 108.6(2) . . ?
C20 N4 Co2 123.7(2) . 2_656 ?
N3 N4 Co2 127.6(2) . 2_656 ?
C27 N5 C31 118.6(3) . . ?
C27 N5 Co2 121.1(2) . . ?
C31 N5 Co2 120.3(3) . . ?
C36 N6 C32 118.2(4) . . ?
C36 N6 Co2 121.7(3) . . ?
C32 N6 Co2 119.8(3) . . ?
O1 C1 O1 125.8(5) . 2_656 ?
O1 C1 C2 117.1(3) . . ?
O1 C1 C2 117.1(3) 2_656 . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 C8 121.8(3) . . ?
O2 C3 C4 119.1(4) . . ?
C8 C3 C4 119.0(3) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C3 C8 C7 119.9(3) . . ?
C3 C8 C9 119.4(3) . . ?
C7 C8 C9 120.6(4) . . ?
N1 C9 C10 108.9(3) . . ?
N1 C9 C8 122.8(3) . . ?
C10 C9 C8 128.2(3) . . ?
C11 C10 C9 105.7(3) . . ?
C11 C10 H10A 127.1 . . ?
C9 C10 H10A 127.1 . . ?
N2 C11 C10 109.4(3) . . ?
N2 C11 C12 123.0(3) . . ?
C10 C11 C12 127.7(3) . . ?
C17 C12 C13 118.6(3) . . ?
C17 C12 C11 122.5(3) . . ?
C13 C12 C11 118.8(3) . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 C18 121.9(3) . . ?
C15 C16 C18 118.9(3) . . ?
C16 C17 C12 121.3(3) . . ?
C16 C17 H17A 119.3 . . ?
C12 C17 H17A 119.3 . . ?
N3 C18 C19 109.1(3) . . ?
N3 C18 C16 122.2(3) . . ?
C19 C18 C16 128.6(3) . . ?
C18 C19 C20 106.1(3) . . ?
C18 C19 H19A 127.0 . . ?
C20 C19 H19A 127.0 . . ?
N4 C20 C19 108.4(3) . . ?
N4 C20 C21 124.2(3) . . ?
C19 C20 C21 127.3(3) . . ?
C22 C21 C26 119.8(3) . . ?
C22 C21 C20 121.3(3) . . ?
C26 C21 C20 118.8(3) . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
O3 C26 C21 123.2(3) . . ?
O3 C26 C25 118.8(4) . . ?
C21 C26 C25 118.0(4) . . ?
N5 C27 C28 122.0(3) . . ?
N5 C27 H27A 119.0 . . ?
C28 C27 H27A 119.0 . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 H29A 120.6 . . ?
C28 C29 H29A 120.6 . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
N5 C31 C30 122.0(4) . . ?
N5 C31 H31A 119.0 . . ?
C30 C31 H31A 119.0 . . ?
N6 C32 C33 121.5(5) . . ?
N6 C32 H32A 119.2 . . ?
C33 C32 H32A 119.2 . . ?
C34 C33 C32 118.4(6) . . ?
C34 C33 H33A 120.8 . . ?
C32 C33 H33A 120.8 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C36 C35 C34 116.8(6) . . ?
C36 C35 H35A 121.6 . . ?
C34 C35 H35A 121.6 . . ?
N6 C36 C35 124.8(6) . . ?
N6 C36 H36A 117.6 . . ?
C35 C36 H36A 117.6 . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C6S N1S C2S 116.0(5) . . ?
N1S C2S C3S 126.1(7) . . ?
N1S C2S H2SA 116.9 . . ?
C3S C2S H2SA 116.9 . . ?
C2S C3S C4S 116.4(6) . . ?
C2S C3S H3SA 121.8 . . ?
C4S C3S H3SA 121.8 . . ?
C5S C4S C3S 120.7(5) . . ?
C5S C4S H4SA 119.6 . . ?
C3S C4S H4SA 119.6 . . ?
C6S C5S C4S 115.9(6) . . ?
C6S C5S H5SA 122.0 . . ?
C4S C5S H5SA 122.0 . . ?
N1S C6S C5S 124.8(6) . . ?
N1S C6S H6SA 117.6 . . ?
C5S C6S H6SA 117.6 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C7S N2S C11S 120.0 . . ?
N2S C7S C8S 120.0 . . ?
N2S C7S H7S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C9S C8S C7S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C10S C11S N2S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
N2S C11S H11S 120.0 . . ?
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 O4 1.891(2) . ?
Co1 N3 1.949(3) 2_656 ?
Co1 N2 1.951(2) . ?
Co1 O1 1.997(3) . ?
Co2 O3 1.888(3) 2_656 ?
Co2 O2 1.897(2) . ?
Co2 N5 1.945(3) . ?
Co2 N4 1.949(3) 2_656 ?
Co2 N1 1.952(3) . ?
Co2 N6 1.956(3) . ?
O1 C1 1.271(4) . ?
O2 C3 1.329(4) . ?
O3 C26 1.325(5) . ?
O3 Co2 1.888(3) 2_656 ?
O4 C37 1.380(9) . ?
O4 Co1 1.891(2) 2_656 ?
N1 C9 1.363(4) . ?
N1 N2 1.372(4) . ?
N2 C11 1.356(4) . ?
N3 C18 1.366(4) . ?
N3 N4 1.375(3) . ?
N3 Co1 1.949(3) 2_656 ?
N4 C20 1.357(4) . ?
N4 Co2 1.949(3) 2_656 ?
N5 C27 1.341(4) . ?
N5 C31 1.352(4) . ?
N6 C36 1.322(6) . ?
N6 C32 1.338(6) . ?
C1 O1 1.271(4) 2_656 ?
C1 C2 1.481(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.401(6) . ?
C3 C4 1.412(5) . ?
C4 C5 1.399(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.359(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.395(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.403(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.462(4) . ?
C9 C10 1.390(5) . ?
C10 C11 1.384(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.476(5) . ?
C12 C17 1.395(4) . ?
C12 C13 1.396(5) . ?
C13 C14 1.388(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.396(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.390(5) . ?
C16 C18 1.482(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(4) . ?
C19 C20 1.403(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.452(4) . ?
C21 C22 1.394(5) . ?
C21 C26 1.409(5) . ?
C22 C23 1.392(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.364(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.416(5) . ?
C25 H25A 0.9500 . ?
C27 C28 1.390(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.389(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.375(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.381(5) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.413(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.360(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.403(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.369(7) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N1S C6S 1.331(7) . ?
N1S C2S 1.339(8) . ?
C2S C3S 1.345(9) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.403(10) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.393(10) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.391(8) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
O1S C1S 1.383(6) . ?
O1S H1S 0.8400 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
N2S C7S 1.3900 . ?
N2S C11S 1.3900 . ?
C7S C8S 1.3900 . ?
C7S H7S 0.9500 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9500 . ?
C11S H11S 0.9500 . ?
