#------------------------------------------------------------------------------
#$Date: 2022-05-16 10:42:50 +0300 (Mon, 16 May 2022) $
#$Revision: 275441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/52/8105263.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_8105263
loop_
_publ_author_name
'Liu, Pan'
'Wu, Wei-Na'
_publ_section_title
;
 Crystal structure of
 bis(N-(1-(3-ethylpyrazin-2-yl)ethylidene)-3-hydroxy-2-naphthohydrazonato-κ3
 N,N′,O)cobalt(II) --- dimethylformamide (1/1), C41H41N9O5Co
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              705
_journal_page_last               707
_journal_paper_doi               10.1515/ncrs-2019-0908
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C41 H41 Co N9 O5'
_chemical_formula_weight         798.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 104.036(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.666(4)
_cell_length_b                   18.538(6)
_cell_length_c                   19.585(7)
_cell_measurement_reflns_used    2693
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.87
_cell_measurement_theta_min      2.20
_cell_volume                     3757(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19010
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.535
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6608
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0449P)²+0.3646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4465
_reflns_number_total             6608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0908_suppl.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8105263
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.28725(3) 0.25688(2) 0.17613(2) 0.03814(13) Uani 1 1 d . . . . .
N1 N 0.1221(2) 0.25634(12) 0.21637(11) 0.0467(6) Uani 1 1 d . . . . .
N2 N -0.1046(3) 0.26224(16) 0.25884(15) 0.0743(8) Uani 1 1 d . . . . .
N3 N 0.1735(2) 0.33064(12) 0.11905(11) 0.0432(6) Uani 1 1 d . . . . .
N4 N 0.2204(2) 0.36677(12) 0.06932(11) 0.0453(6) Uani 1 1 d . . . . .
N5 N 0.3965(2) 0.32311(12) 0.25655(11) 0.0429(6) Uani 1 1 d . . . . .
N6 N 0.5482(3) 0.39816(14) 0.36735(13) 0.0581(7) Uani 1 1 d . . . . .
N7 N 0.4031(2) 0.18804(11) 0.23951(11) 0.0421(6) Uani 1 1 d . . . . .
N8 N 0.3951(2) 0.11689(11) 0.21985(11) 0.0439(6) Uani 1 1 d . . . . .
N9 N -0.3524(4) 0.0796(3) 0.1293(2) 0.0938(11) Uani 1 1 d . . . . .
O1 O 0.39689(18) 0.29172(10) 0.10729(9) 0.0497(5) Uani 1 1 d . . . . .
O2 O 0.2107(2) 0.45151(11) -0.03427(10) 0.0600(6) Uani 1 1 d . . . . .
H2 H 0.1870 0.4324 -0.0018 0.090 Uiso 1 1 calc R U . . .
O3 O 0.24146(18) 0.15949(10) 0.12402(9) 0.0501(5) Uani 1 1 d . . . . .
O4 O 0.4284(3) -0.01861(11) 0.23656(10) 0.0746(7) Uani 1 1 d . . . . .
H4 H 0.4391 0.0245 0.2456 0.112 Uiso 1 1 calc R U . . .
O5 O -0.1980(5) 0.0592(4) 0.2262(2) 0.212(3) Uani 1 1 d . . . . .
C1 C 0.0986(3) 0.21099(17) 0.26449(16) 0.0598(9) Uani 1 1 d . . . . .
H1 H 0.1599 0.1763 0.2839 0.072 Uiso 1 1 calc R U . . .
C2 C -0.0135(4) 0.2144(2) 0.28572(19) 0.0762(11) Uani 1 1 d . . . . .
H2A H -0.0267 0.1825 0.3199 0.091 Uiso 1 1 calc R U . . .
C3 C -0.0841(3) 0.30867(18) 0.21002(16) 0.0581(8) Uani 1 1 d . . . . .
C4 C 0.0312(3) 0.30614(15) 0.18782(14) 0.0450(7) Uani 1 1 d . . . . .
C5 C -0.1922(3) 0.3621(2) 0.1828(2) 0.0942(14) Uani 1 1 d D . . . .
H5A H -0.1553 0.4102 0.1890 0.113 Uiso 1 1 calc R U . . .
H5B H -0.2238 0.3542 0.1326 0.113 Uiso 1 1 calc R U . . .
C6 C -0.2999(4) 0.3612(3) 0.2132(2) 0.1202(18) Uani 1 1 d D . . . .
H6A H -0.3573 0.4000 0.1941 0.180 Uiso 1 1 calc R U . . .
H6B H -0.2708 0.3668 0.2632 0.180 Uiso 1 1 calc R U . . .
H6C H -0.3447 0.3161 0.2027 0.180 Uiso 1 1 calc R U . . .
C7 C 0.0679(3) 0.35240(14) 0.13394(13) 0.0429(7) Uani 1 1 d . . . . .
C8 C -0.0009(3) 0.41893(16) 0.10160(16) 0.0602(9) Uani 1 1 d . . . . .
H8A H 0.0568 0.4480 0.0824 0.090 Uiso 1 1 calc R U . . .
H8B H -0.0292 0.4460 0.1369 0.090 Uiso 1 1 calc R U . . .
H8C H -0.0743 0.4056 0.0648 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3375(3) 0.34075(14) 0.06746(14) 0.0421(7) Uani 1 1 d . . . . .
C10 C 0.3964(3) 0.37545(14) 0.01451(14) 0.0424(7) Uani 1 1 d . . . . .
C11 C 0.3309(3) 0.42834(15) -0.03423(14) 0.0468(7) Uani 1 1 d . . . . .
C12 C 0.3891(3) 0.45611(15) -0.08355(15) 0.0551(8) Uani 1 1 d . . . . .
H12 H 0.3440 0.4889 -0.1164 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5148(3) 0.43646(15) -0.08580(14) 0.0498(8) Uani 1 1 d . . . . .
C14 C 0.5770(4) 0.46575(17) -0.13496(17) 0.0624(9) Uani 1 1 d . . . . .
H14 H 0.5334 0.4989 -0.1679 0.075 Uiso 1 1 calc R U . . .
C15 C 0.6995(4) 0.44655(17) -0.13538(17) 0.0643(9) Uani 1 1 d . . . . .
H15 H 0.7393 0.4669 -0.1681 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7665(3) 0.39605(17) -0.08659(17) 0.0620(9) Uani 1 1 d . . . . .
H16 H 0.8507 0.3831 -0.0868 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7084(3) 0.36622(16) -0.03927(16) 0.0574(8) Uani 1 1 d . . . . .
H17 H 0.7531 0.3324 -0.0075 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5817(3) 0.38514(14) -0.03688(14) 0.0468(7) Uani 1 1 d . . . . .
C19 C 0.5178(3) 0.35548(14) 0.01174(14) 0.0480(7) Uani 1 1 d . . . . .
H19 H 0.5605 0.3208 0.0432 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3888(3) 0.39388(15) 0.26052(15) 0.0504(8) Uani 1 1 d . . . . .
H20 H 0.3290 0.4188 0.2262 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4682(3) 0.43136(17) 0.31491(16) 0.0588(8) Uani 1 1 d . . . . .
H21 H 0.4653 0.4815 0.3146 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5553(3) 0.32569(16) 0.36571(14) 0.0497(7) Uani 1 1 d . . . . .
C23 C 0.4839(3) 0.28740(15) 0.30768(13) 0.0428(7) Uani 1 1 d . . . . .
C24 C 0.6423(3) 0.29476(18) 0.43133(15) 0.0693(10) Uani 1 1 d . . . . .
H24A H 0.6264 0.2433 0.4330 0.083 Uiso 1 1 calc R U . . .
H24B H 0.6211 0.3166 0.4721 0.083 Uiso 1 1 calc R U . . .
C25 C 0.7838(4) 0.3070(2) 0.4351(2) 0.0969(13) Uani 1 1 d . . . . .
H25A H 0.8080 0.2802 0.3984 0.145 Uiso 1 1 calc R U . . .
H25B H 0.8345 0.2912 0.4800 0.145 Uiso 1 1 calc R U . . .
H25C H 0.7987 0.3575 0.4293 0.145 Uiso 1 1 calc R U . . .
C26 C 0.4911(3) 0.20909(15) 0.29322(14) 0.0440(7) Uani 1 1 d . . . . .
C27 C 0.5938(3) 0.15981(18) 0.33216(17) 0.0810(11) Uani 1 1 d . . . . .
H27A H 0.5671 0.1388 0.3712 0.121 Uiso 1 1 calc R U . . .
H27B H 0.6722 0.1865 0.3492 0.121 Uiso 1 1 calc R U . . .
H27C H 0.6083 0.1223 0.3012 0.121 Uiso 1 1 calc R U . . .
C28 C 0.3073(3) 0.10864(14) 0.15846(14) 0.0407(7) Uani 1 1 d . . . . .
C29 C 0.2895(3) 0.03377(14) 0.13145(13) 0.0390(6) Uani 1 1 d . . . . .
C30 C 0.3512(3) -0.02674(15) 0.17111(14) 0.0469(7) Uani 1 1 d . . . . .
C31 C 0.3294(3) -0.09456(15) 0.14410(15) 0.0568(8) Uani 1 1 d . . . . .
H31 H 0.3698 -0.1334 0.1705 0.068 Uiso 1 1 calc R U . . .
C32 C 0.2475(3) -0.10733(15) 0.07725(15) 0.0479(7) Uani 1 1 d . . . . .
C33 C 0.2181(3) -0.17728(16) 0.04934(17) 0.0671(9) Uani 1 1 d . . . . .
H33 H 0.2551 -0.2172 0.0753 0.081 Uiso 1 1 calc R U . . .
C34 C 0.1364(3) -0.18705(18) -0.01497(18) 0.0732(10) Uani 1 1 d . . . . .
H34 H 0.1169 -0.2336 -0.0320 0.088 Uiso 1 1 calc R U . . .
C35 C 0.0814(3) -0.12809(18) -0.05578(17) 0.0645(9) Uani 1 1 d . . . . .
H35 H 0.0264 -0.1355 -0.0999 0.077 Uiso 1 1 calc R U . . .
C36 C 0.1083(3) -0.06018(16) -0.03105(15) 0.0540(8) Uani 1 1 d . . . . .
H36 H 0.0729 -0.0211 -0.0589 0.065 Uiso 1 1 calc R U . . .
C37 C 0.1896(3) -0.04804(14) 0.03665(14) 0.0420(7) Uani 1 1 d . . . . .
C38 C 0.2133(3) 0.02157(14) 0.06536(14) 0.0436(7) Uani 1 1 d . . . . .
H38 H 0.1759 0.0608 0.0384 0.052 Uiso 1 1 calc R U . . .
C39 C -0.4320(10) 0.1261(6) 0.0810(6) 0.101(4) Uani 0.536(12) 1 d . . P A 1
H39A H -0.3987 0.1308 0.0399 0.151 Uiso 0.536(12) 1 calc R U P A 1
H39B H -0.4339 0.1727 0.1023 0.151 Uiso 0.536(12) 1 calc R U P A 1
H39C H -0.5180 0.1068 0.0679 0.151 Uiso 0.536(12) 1 calc R U P A 1
C39A C -0.3512(15) 0.1604(7) 0.1381(9) 0.140(7) Uani 0.464(12) 1 d . . P A 2
H39D H -0.2983 0.1817 0.1102 0.210 Uiso 0.464(12) 1 calc R U P A 2
H39E H -0.3168 0.1724 0.1867 0.210 Uiso 0.464(12) 1 calc R U P A 2
H39F H -0.4377 0.1786 0.1229 0.210 Uiso 0.464(12) 1 calc R U P A 2
C40 C -0.3592(9) 0.0011(5) 0.1125(6) 0.102(4) Uani 0.536(12) 1 d . . P A 1
H40A H -0.4447 -0.0164 0.1105 0.153 Uiso 0.536(12) 1 calc R U P A 1
H40B H -0.2980 -0.0245 0.1483 0.153 Uiso 0.536(12) 1 calc R U P A 1
H40C H -0.3392 -0.0064 0.0678 0.153 Uiso 0.536(12) 1 calc R U P A 1
C40A C -0.4328(12) 0.0560(11) 0.0623(7) 0.147(8) Uani 0.464(12) 1 d . . P A 2
H40D H -0.5181 0.0758 0.0561 0.220 Uiso 0.464(12) 1 calc R U P A 2
H40E H -0.4376 0.0043 0.0615 0.220 Uiso 0.464(12) 1 calc R U P A 2
H40F H -0.3960 0.0724 0.0249 0.220 Uiso 0.464(12) 1 calc R U P A 2
C41 C -0.2658(13) 0.1000(9) 0.1862(6) 0.131(5) Uani 0.536(12) 1 d . . P A 1
H41 H -0.2569 0.1491 0.1959 0.157 Uiso 0.536(12) 1 calc R U P A 1
C41A C -0.2808(16) 0.0398(11) 0.1727(8) 0.133(6) Uani 0.464(12) 1 d . . P A 2
H41A H -0.2897 -0.0096 0.1646 0.159 Uiso 0.464(12) 1 calc R U P A 2
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
N3 Co1 N7 175.65(9) . .
N3 Co1 O3 106.50(8) . .
N7 Co1 O3 77.58(8) . .
N3 Co1 O1 77.56(9) . .
N7 Co1 O1 103.94(8) . .
O3 Co1 O1 93.06(8) . .
N3 Co1 N1 76.15(9) . .
N7 Co1 N1 102.34(9) . .
O3 Co1 N1 93.55(8) . .
O1 Co1 N1 153.70(8) . .
N3 Co1 N5 99.85(9) . .
N7 Co1 N5 76.13(9) . .
O3 Co1 N5 153.55(8) . .
O1 Co1 N5 90.43(8) . .
N1 Co1 N5 94.85(9) . .
C1 N1 C4 118.8(3) . .
C1 N1 Co1 126.1(2) . .
C4 N1 Co1 115.04(19) . .
C2 N2 C3 118.8(3) . .
C7 N3 N4 119.6(2) . .
C7 N3 Co1 122.30(19) . .
N4 N3 Co1 117.28(17) . .
C9 N4 N3 110.1(2) . .
C20 N5 C23 118.8(2) . .
C20 N5 Co1 126.28(19) . .
C23 N5 Co1 114.92(17) . .
C21 N6 C22 118.5(3) . .
C26 N7 N8 120.2(2) . .
C26 N7 Co1 122.32(19) . .
N8 N7 Co1 117.10(16) . .
C28 N8 N7 110.1(2) . .
C41 N9 C39 125.4(10) . .
C41A N9 C40A 124.9(12) . .
C41 N9 C40 116.9(9) . .
C39 N9 C40 117.6(7) . .
C41A N9 C39A 121.8(12) . .
C40A N9 C39A 112.9(10) . .
C9 O1 Co1 110.20(17) . .
C11 O2 H2 109.5 . .
C28 O3 Co1 110.58(16) . .
C30 O4 H4 109.5 . .
N1 C1 C2 121.2(3) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
N2 C2 C1 121.6(3) . .
N2 C2 H2A 119.2 . .
C1 C2 H2A 119.2 . .
N2 C3 C4 120.4(3) . .
N2 C3 C5 115.3(3) . .
C4 C3 C5 124.3(3) . .
N1 C4 C3 119.2(3) . .
N1 C4 C7 113.6(3) . .
C3 C4 C7 127.2(3) . .
C6 C5 C3 118.1(3) . .
C6 C5 H5A 107.8 . .
C3 C5 H5A 107.8 . .
C6 C5 H5B 107.8 . .
C3 C5 H5B 107.8 . .
H5A C5 H5B 107.1 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C4 112.0(2) . .
N3 C7 C8 121.7(3) . .
C4 C7 C8 126.2(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O1 C9 N4 124.8(3) . .
O1 C9 C10 120.6(3) . .
N4 C9 C10 114.6(2) . .
C19 C10 C11 118.5(3) . .
C19 C10 C9 118.6(3) . .
C11 C10 C9 122.9(3) . .
O2 C11 C12 118.2(3) . .
O2 C11 C10 122.0(3) . .
C12 C11 C10 119.8(3) . .
C11 C12 C13 121.7(3) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C12 C13 C14 122.4(3) . .
C12 C13 C18 118.9(3) . .
C14 C13 C18 118.7(3) . .
C15 C14 C13 121.3(3) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 C15 C16 120.2(3) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 119.8(3) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 121.6(3) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
C17 C18 C19 123.4(3) . .
C17 C18 C13 118.4(3) . .
C19 C18 C13 118.2(3) . .
C10 C19 C18 122.8(3) . .
C10 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
N5 C20 C21 120.8(3) . .
N5 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
N6 C21 C20 121.8(3) . .
N6 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
N6 C22 C23 120.2(3) . .
N6 C22 C24 112.7(3) . .
C23 C22 C24 127.0(3) . .
N5 C23 C22 119.4(3) . .
N5 C23 C26 113.1(2) . .
C22 C23 C26 127.4(2) . .
C22 C24 C25 112.7(3) . .
C22 C24 H24A 109.1 . .
C25 C24 H24A 109.1 . .
C22 C24 H24B 109.1 . .
C25 C24 H24B 109.1 . .
H24A C24 H24B 107.8 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N7 C26 C23 113.0(2) . .
N7 C26 C27 122.2(3) . .
C23 C26 C27 124.7(3) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O3 C28 N8 124.6(2) . .
O3 C28 C29 120.0(2) . .
N8 C28 C29 115.4(2) . .
C38 C29 C30 118.2(2) . .
C38 C29 C28 119.2(2) . .
C30 C29 C28 122.6(2) . .
O4 C30 C31 118.6(2) . .
O4 C30 C29 121.4(2) . .
C31 C30 C29 120.0(3) . .
C30 C31 C32 121.7(3) . .
C30 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
C31 C32 C37 118.8(2) . .
C31 C32 C33 123.0(3) . .
C37 C32 C33 118.2(3) . .
C34 C33 C32 120.9(3) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C35 120.8(3) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C36 C35 C34 120.0(3) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 120.7(3) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C38 C37 C32 118.6(2) . .
C38 C37 C36 122.1(3) . .
C32 C37 C36 119.3(3) . .
C29 C38 C37 122.5(3) . .
C29 C38 H38 118.7 . .
C37 C38 H38 118.7 . .
N9 C39 H39A 109.5 . .
N9 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N9 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N9 C39A H39D 109.5 . .
N9 C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
N9 C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
N9 C40 H40A 109.5 . .
N9 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N9 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N9 C40A H40D 109.5 . .
N9 C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
N9 C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
O5 C41 N9 124.1(15) . .
O5 C41 H41 118.0 . .
N9 C41 H41 118.0 . .
N9 C41A O5 126.7(18) . .
N9 C41A H41A 116.7 . .
O5 C41A H41A 116.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 1.983(2) .
Co1 N7 1.988(2) .
Co1 O3 2.0732(19) .
Co1 O1 2.0897(19) .
Co1 N1 2.097(2) .
Co1 N5 2.111(2) .
N1 C1 1.331(3) .
N1 C4 1.357(3) .
N2 C2 1.325(4) .
N2 C3 1.343(4) .
N3 C7 1.295(3) .
N3 N4 1.372(3) .
N4 C9 1.347(3) .
N5 C20 1.318(3) .
N5 C23 1.363(3) .
N6 C21 1.318(4) .
N6 C22 1.346(4) .
N7 C26 1.289(3) .
N7 N8 1.371(3) .
N8 C28 1.341(3) .
N9 C41A 1.240(15) .
N9 C41 1.319(13) .
N9 C39 1.403(10) .
N9 C40A 1.449(13) .
N9 C40 1.489(10) .
N9 C39A 1.508(13) .
O1 C9 1.263(3) .
O2 C11 1.352(3) .
O2 H2 0.8200 .
O3 C28 1.268(3) .
O4 C30 1.353(3) .
O4 H4 0.8200 .
O5 C41 1.197(15) .
O5 C41A 1.248(18) .
C1 C2 1.360(4) .
C1 H1 0.9300 .
C2 H2A 0.9300 .
C3 C4 1.401(4) .
C3 C5 1.515(4) .
C4 C7 1.484(4) .
C5 C6 1.415(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.495(4) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.484(4) .
C10 C19 1.361(4) .
C10 C11 1.427(4) .
C11 C12 1.369(4) .
C12 C13 1.401(4) .
C12 H12 0.9300 .
C13 C14 1.404(4) .
C13 C18 1.414(4) .
C14 C15 1.356(4) .
C14 H14 0.9300 .
C15 C16 1.403(4) .
C15 H15 0.9300 .
C16 C17 1.352(4) .
C16 H16 0.9300 .
C17 C18 1.407(4) .
C17 H17 0.9300 .
C18 C19 1.410(4) .
C19 H19 0.9300 .
C20 C21 1.378(4) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.399(4) .
C22 C24 1.504(4) .
C23 C26 1.485(4) .
C24 C25 1.510(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.487(4) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.481(4) .
C29 C38 1.370(3) .
C29 C30 1.431(3) .
C30 C31 1.362(4) .
C31 C32 1.407(4) .
C31 H31 0.9300 .
C32 C37 1.408(4) .
C32 C33 1.413(4) .
C33 C34 1.358(4) .
C33 H33 0.9300 .
C34 C35 1.396(4) .
C34 H34 0.9300 .
C35 C36 1.354(4) .
C35 H35 0.9300 .
C36 C37 1.415(4) .
C36 H36 0.9300 .
C37 C38 1.406(4) .
C38 H38 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C39A H39D 0.9600 .
C39A H39E 0.9600 .
C39A H39F 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C40A H40D 0.9600 .
C40A H40E 0.9600 .
C40A H40F 0.9600 .
C41 H41 0.9300 .
C41A H41A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 N4 0.82 1.82 2.548(3) 147.5 .
O4 H4 N8 0.82 1.81 2.547(3) 147.8 .
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
C7 N3 N4 C9 173.1(2) . . . .
Co1 N3 N4 C9 3.0(3) . . . .
C26 N7 N8 C28 -172.8(2) . . . .
Co1 N7 N8 C28 0.8(3) . . . .
C4 N1 C1 C2 -0.8(4) . . . .
Co1 N1 C1 C2 -178.5(2) . . . .
C3 N2 C2 C1 -0.7(6) . . . .
N1 C1 C2 N2 0.9(6) . . . .
C2 N2 C3 C4 0.4(5) . . . .
C2 N2 C3 C5 -179.2(3) . . . .
C1 N1 C4 C3 0.4(4) . . . .
Co1 N1 C4 C3 178.3(2) . . . .
C1 N1 C4 C7 -178.9(2) . . . .
Co1 N1 C4 C7 -0.9(3) . . . .
N2 C3 C4 N1 -0.2(4) . . . .
C5 C3 C4 N1 179.3(3) . . . .
N2 C3 C4 C7 178.9(3) . . . .
C5 C3 C4 C7 -1.6(5) . . . .
N2 C3 C5 C6 3.3(6) . . . .
C4 C3 C5 C6 -176.2(4) . . . .
N4 N3 C7 C4 179.0(2) . . . .
Co1 N3 C7 C4 -11.4(3) . . . .
N4 N3 C7 C8 -3.9(4) . . . .
Co1 N3 C7 C8 165.7(2) . . . .
N1 C4 C7 N3 7.3(3) . . . .
C3 C4 C7 N3 -171.8(3) . . . .
N1 C4 C7 C8 -169.6(3) . . . .
C3 C4 C7 C8 11.2(5) . . . .
Co1 O1 C9 N4 0.1(3) . . . .
Co1 O1 C9 C10 178.88(18) . . . .
N3 N4 C9 O1 -2.0(4) . . . .
N3 N4 C9 C10 179.2(2) . . . .
O1 C9 C10 C19 -2.7(4) . . . .
N4 C9 C10 C19 176.2(2) . . . .
O1 C9 C10 C11 176.6(2) . . . .
N4 C9 C10 C11 -4.5(4) . . . .
C19 C10 C11 O2 -179.3(3) . . . .
C9 C10 C11 O2 1.4(4) . . . .
C19 C10 C11 C12 1.9(4) . . . .
C9 C10 C11 C12 -177.4(2) . . . .
O2 C11 C12 C13 178.2(3) . . . .
C10 C11 C12 C13 -2.9(4) . . . .
C11 C12 C13 C14 -178.4(3) . . . .
C11 C12 C13 C18 1.7(4) . . . .
C12 C13 C14 C15 179.1(3) . . . .
C18 C13 C14 C15 -1.0(4) . . . .
C13 C14 C15 C16 0.6(5) . . . .
C14 C15 C16 C17 0.3(5) . . . .
C15 C16 C17 C18 -0.8(4) . . . .
C16 C17 C18 C19 -179.8(3) . . . .
C16 C17 C18 C13 0.3(4) . . . .
C12 C13 C18 C17 -179.5(3) . . . .
C14 C13 C18 C17 0.6(4) . . . .
C12 C13 C18 C19 0.6(4) . . . .
C14 C13 C18 C19 -179.3(2) . . . .
C11 C10 C19 C18 0.4(4) . . . .
C9 C10 C19 C18 179.7(2) . . . .
C17 C18 C19 C10 178.5(3) . . . .
C13 C18 C19 C10 -1.6(4) . . . .
C23 N5 C20 C21 0.6(4) . . . .
Co1 N5 C20 C21 -178.2(2) . . . .
C22 N6 C21 C20 2.7(5) . . . .
N5 C20 C21 N6 -4.7(5) . . . .
C21 N6 C22 C23 3.2(4) . . . .
C21 N6 C22 C24 -175.5(3) . . . .
C20 N5 C23 C22 5.1(4) . . . .
Co1 N5 C23 C22 -175.9(2) . . . .
C20 N5 C23 C26 -174.5(2) . . . .
Co1 N5 C23 C26 4.4(3) . . . .
N6 C22 C23 N5 -7.2(4) . . . .
C24 C22 C23 N5 171.3(3) . . . .
N6 C22 C23 C26 172.4(3) . . . .
C24 C22 C23 C26 -9.1(5) . . . .
N6 C22 C24 C25 -73.7(4) . . . .
C23 C22 C24 C25 107.7(4) . . . .
N8 N7 C26 C23 -178.9(2) . . . .
Co1 N7 C26 C23 8.0(3) . . . .
N8 N7 C26 C27 5.4(4) . . . .
Co1 N7 C26 C27 -167.7(2) . . . .
N5 C23 C26 N7 -7.7(3) . . . .
C22 C23 C26 N7 172.6(3) . . . .
N5 C23 C26 C27 167.9(3) . . . .
C22 C23 C26 C27 -11.8(5) . . . .
Co1 O3 C28 N8 -0.4(3) . . . .
Co1 O3 C28 C29 179.32(19) . . . .
N7 N8 C28 O3 -0.2(4) . . . .
N7 N8 C28 C29 -179.9(2) . . . .
O3 C28 C29 C38 7.9(4) . . . .
N8 C28 C29 C38 -172.4(2) . . . .
O3 C28 C29 C30 -173.6(2) . . . .
N8 C28 C29 C30 6.2(4) . . . .
C38 C29 C30 O4 179.6(3) . . . .
C28 C29 C30 O4 1.1(4) . . . .
C38 C29 C30 C31 -2.6(4) . . . .
C28 C29 C30 C31 178.9(3) . . . .
O4 C30 C31 C32 178.2(3) . . . .
C29 C30 C31 C32 0.3(5) . . . .
C30 C31 C32 C37 1.8(5) . . . .
C30 C31 C32 C33 -176.8(3) . . . .
C31 C32 C33 C34 178.8(3) . . . .
C37 C32 C33 C34 0.1(5) . . . .
C32 C33 C34 C35 1.3(5) . . . .
C33 C34 C35 C36 -0.7(5) . . . .
C34 C35 C36 C37 -1.4(5) . . . .
C31 C32 C37 C38 -1.7(4) . . . .
C33 C32 C37 C38 177.0(3) . . . .
C31 C32 C37 C36 179.2(3) . . . .
C33 C32 C37 C36 -2.1(4) . . . .
C35 C36 C37 C38 -176.3(3) . . . .
C35 C36 C37 C32 2.8(4) . . . .
C30 C29 C38 C37 2.8(4) . . . .
C28 C29 C38 C37 -178.6(2) . . . .
C32 C37 C38 C29 -0.7(4) . . . .
C36 C37 C38 C29 178.5(3) . . . .
C39 N9 C41 O5 -179.2(9) . . . .
C40 N9 C41 O5 -3.7(15) . . . .
C40A N9 C41A O5 169.9(10) . . . .
C39A N9 C41A O5 -2.5(18) . . . .
