#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:05:02 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558166.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_1558166
loop_
_publ_author_name
'Wu, Zhenqiang'
'Peng, Chi-How'
'Fu, Xuefeng'
_publ_section_title
;
 Tacticity control approached by visible-light induced
 organocobalt-mediated radical polymerization: the synthesis of
 crystalline poly(N,N-dimethylacrylamide) with high isotacticity
;
_journal_issue                   27
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4387
_journal_page_last               4395
_journal_paper_doi               10.1039/D0PY00587H
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C55 H49 Co N4 O3'
_chemical_formula_weight         872.91
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-20 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   26.2516(5)
_cell_length_b                   26.2516(5)
_cell_length_c                   26.8975(8)
_cell_measurement_reflns_used    11013
_cell_measurement_temperature    179.98(15)
_cell_measurement_theta_max      24.9530
_cell_measurement_theta_min      1.7340
_cell_volume                     16052.9(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      179.98(15)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            51398
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.759
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       sheet-like
_exptl_crystal_F_000             5496
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6272
_reflns_number_total             9464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0py00587h2.cif
_cod_data_source_block           5_sq
_cod_depositor_comments
;Adding full bibliography for 1558166.cif.

 Adding full bibliography for 1558166.cif.
;
_cod_original_cell_volume        16052.9(8)
_cod_database_code               1558166
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, 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_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 0.13721(2) 0.72860(2) 0.40690(2) 0.04447(13) Uani 1 1 d . . . . .
O1 O -0.20181(10) 0.40021(11) 0.49061(10) 0.0806(7) Uani 1 1 d . . . . .
H1 H -0.1965 0.3733 0.4994 0.121 Uiso 1 1 calc R U . . .
O2 O 0.18435(15) 0.68561(19) 0.47309(15) 0.165(2) Uani 1 1 d . . . . .
O3 O 0.24106(11) 0.73239(14) 0.41454(10) 0.1075(11) Uani 1 1 d . . . . .
N1 N 0.08334(10) 0.69809(10) 0.46340(8) 0.0464(6) Uani 1 1 d . . . . .
N2 N 0.17499(10) 0.80639(10) 0.43735(8) 0.0462(6) Uani 1 1 d . . . . .
N3 N 0.18362(10) 0.76128(10) 0.34684(8) 0.0457(6) Uani 1 1 d . . . . .
N4 N 0.09183(10) 0.65287(10) 0.37311(8) 0.0461(6) Uani 1 1 d . . . . .
C1 C 0.03524(12) 0.64253(13) 0.46889(11) 0.0485(7) Uani 1 1 d . . . . .
C2 C 0.01448(13) 0.63390(14) 0.51917(11) 0.0539(8) Uani 1 1 d . . . . .
H2 H -0.0174 0.6001 0.5321 0.065 Uiso 1 1 calc R U . . .
C3 C 0.04925(13) 0.68320(14) 0.54404(11) 0.0541(8) Uani 1 1 d . . . . .
H3 H 0.0466 0.6899 0.5776 0.065 Uiso 1 1 calc R U . . .
C4 C 0.09138(12) 0.72372(13) 0.50963(10) 0.0479(7) Uani 1 1 d . . . . .
C5 C 0.13133(13) 0.78151(14) 0.52079(10) 0.0521(8) Uani 1 1 d . . . . .
C6 C 0.16867(13) 0.82077(13) 0.48535(10) 0.0489(7) Uani 1 1 d . . . . .
C7 C 0.20579(14) 0.88220(14) 0.49398(11) 0.0577(8) Uani 1 1 d . . . . .
H7 H 0.2090 0.9022 0.5234 0.069 Uiso 1 1 calc R U . . .
C8 C 0.23499(14) 0.90534(14) 0.45200(11) 0.0564(8) Uani 1 1 d . . . . .
H8 H 0.2620 0.9449 0.4465 0.068 Uiso 1 1 calc R U . . .
C9 C 0.21760(13) 0.85886(12) 0.41690(10) 0.0478(7) Uani 1 1 d . . . . .
C10 C 0.24291(13) 0.86568(13) 0.37058(10) 0.0495(7) Uani 1 1 d . . . . .
C11 C 0.22706(13) 0.81913(13) 0.33871(10) 0.0499(7) Uani 1 1 d . . . . .
C12 C 0.25670(14) 0.82350(14) 0.29299(11) 0.0602(9) Uani 1 1 d . . . . .
H12 H 0.2864 0.8579 0.2788 0.072 Uiso 1 1 calc R U . . .
C13 C 0.23414(14) 0.76952(14) 0.27435(11) 0.0569(8) Uani 1 1 d . . . . .
H13 H 0.2458 0.7591 0.2452 0.068 Uiso 1 1 calc R U . . .
C14 C 0.18880(12) 0.73065(13) 0.30726(10) 0.0477(7) Uani 1 1 d . . . . .
C15 C 0.15368(13) 0.67072(13) 0.29920(10) 0.0469(7) Uani 1 1 d . . . . .
C16 C 0.10579(12) 0.63558(13) 0.32897(10) 0.0471(7) Uani 1 1 d . . . . .
C17 C 0.06152(13) 0.57726(13) 0.31620(11) 0.0522(7) Uani 1 1 d . . . . .
H17 H 0.0617 0.5557 0.2888 0.063 Uiso 1 1 calc R U . . .
C18 C 0.01979(13) 0.55950(13) 0.35105(11) 0.0516(7) Uani 1 1 d . . . . .
H18 H -0.0155 0.5240 0.3514 0.062 Uiso 1 1 calc R U . . .
C19 C 0.03918(12) 0.60484(13) 0.38758(10) 0.0468(7) Uani 1 1 d . . . . .
C20 C 0.01124(12) 0.59962(13) 0.43251(11) 0.0487(7) Uani 1 1 d . . . . .
C21 C -0.04539(13) 0.54516(13) 0.44438(10) 0.0504(7) Uani 1 1 d . . . . .
C22 C -0.04893(13) 0.49102(14) 0.45095(10) 0.0530(8) Uani 1 1 d . . . . .
H22 H -0.0158 0.4876 0.4451 0.064 Uiso 1 1 calc R U . . .
C23 C -0.10052(14) 0.44208(14) 0.46599(11) 0.0579(8) Uani 1 1 d . . . . .
H23 H -0.1021 0.4061 0.4701 0.069 Uiso 1 1 calc R U . . .
C24 C -0.14949(14) 0.44690(15) 0.47487(12) 0.0598(9) Uani 1 1 d . . . . .
C25 C -0.14760(14) 0.49978(16) 0.46789(12) 0.0645(9) Uani 1 1 d . . . . .
H25 H -0.1810 0.5027 0.4732 0.077 Uiso 1 1 calc R U . . .
C26 C -0.09561(13) 0.54861(14) 0.45284(11) 0.0577(8) Uani 1 1 d . . . . .
H26 H -0.0944 0.5843 0.4483 0.069 Uiso 1 1 calc R U . . .
C27 C 0.13302(15) 0.80337(14) 0.57284(12) 0.0612(9) Uani 1 1 d . . . . .
C28 C 0.16792(17) 0.79657(17) 0.60865(13) 0.0781(11) Uani 1 1 d . . . . .
C29 C 0.1699(2) 0.8179(2) 0.65611(15) 0.1064(17) Uani 1 1 d . . . . .
H29 H 0.1931 0.8136 0.6799 0.128 Uiso 1 1 calc R U . . .
C30 C 0.1389(3) 0.8450(2) 0.66942(17) 0.119(2) Uani 1 1 d . . . . .
C31 C 0.1052(2) 0.85106(19) 0.63407(18) 0.1074(17) Uani 1 1 d . . . . .
H31 H 0.0842 0.8697 0.6425 0.129 Uiso 1 1 calc R U . . .
C32 C 0.10086(18) 0.83008(16) 0.58534(14) 0.0772(11) Uani 1 1 d . . . . .
C33 C 0.0617(2) 0.8363(2) 0.54798(18) 0.1031(14) Uani 1 1 d . . . . .
H33A H 0.0396 0.8516 0.5641 0.155 Uiso 1 1 calc R U . . .
H33B H 0.0352 0.7985 0.5339 0.155 Uiso 1 1 calc R U . . .
H33C H 0.0854 0.8628 0.5221 0.155 Uiso 1 1 calc R U . . .
C34 C 0.2024(2) 0.7671(2) 0.59608(16) 0.1067(15) Uani 1 1 d . . . . .
H34A H 0.2300 0.7739 0.6222 0.160 Uiso 1 1 calc R U . . .
H34B H 0.2233 0.7829 0.5655 0.160 Uiso 1 1 calc R U . . .
H34C H 0.1761 0.7256 0.5924 0.160 Uiso 1 1 calc R U . . .
C35 C 0.1439(3) 0.8694(3) 0.72181(16) 0.194(4) Uani 1 1 d . . . . .
H35A H 0.1471 0.8437 0.7454 0.291 Uiso 1 1 calc R U . . .
H35B H 0.1096 0.8722 0.7291 0.291 Uiso 1 1 calc R U . . .
H35C H 0.1782 0.9078 0.7239 0.291 Uiso 1 1 calc R U . . .
C36 C 0.29487(14) 0.92372(12) 0.35631(10) 0.0493(7) Uani 1 1 d . . . . .
C37 C 0.35167(14) 0.93329(12) 0.36541(10) 0.0501(7) Uani 1 1 d . . . . .
C38 C 0.39941(15) 0.98561(13) 0.34973(11) 0.0570(8) Uani 1 1 d . . . . .
H38 H 0.4370 0.9919 0.3556 0.068 Uiso 1 1 calc R U . . .
C39 C 0.39348(15) 1.02885(14) 0.32572(11) 0.0589(9) Uani 1 1 d . . . . .
C40 C 0.33775(16) 1.01903(13) 0.31779(11) 0.0600(9) Uani 1 1 d . . . . .
H40 H 0.3330 1.0478 0.3018 0.072 Uiso 1 1 calc R U . . .
C41 C 0.28770(14) 0.96717(13) 0.33295(11) 0.0548(8) Uani 1 1 d . . . . .
C42 C 0.36128(15) 0.88809(14) 0.39154(13) 0.0658(9) Uani 1 1 d . . . . .
H42A H 0.3472 0.8538 0.3710 0.099 Uiso 1 1 calc R U . . .
H42B H 0.3403 0.8776 0.4225 0.099 Uiso 1 1 calc R U . . .
H42C H 0.4025 0.9041 0.3978 0.099 Uiso 1 1 calc R U . . .
C43 C 0.44737(17) 1.08469(16) 0.30864(15) 0.0883(12) Uani 1 1 d . . . . .
H43A H 0.4794 1.0940 0.3309 0.133 Uiso 1 1 calc R U . . .
H43B H 0.4391 1.1164 0.3085 0.133 Uiso 1 1 calc R U . . .
H43C H 0.4578 1.0792 0.2757 0.133 Uiso 1 1 calc R U . . .
C44 C 0.22717(17) 0.95875(17) 0.32421(15) 0.0835(12) Uani 1 1 d . . . . .
H44A H 0.2013 0.9193 0.3130 0.125 Uiso 1 1 calc R U . . .
H44B H 0.2294 0.9861 0.2994 0.125 Uiso 1 1 calc R U . . .
H44C H 0.2124 0.9655 0.3547 0.125 Uiso 1 1 calc R U . . .
C45 C 0.16909(13) 0.64438(12) 0.25618(11) 0.0500(7) Uani 1 1 d . . . . .
C46 C 0.20796(14) 0.62361(13) 0.26417(12) 0.0565(8) Uani 1 1 d . . . . .
C47 C 0.22719(15) 0.60507(14) 0.22339(14) 0.0681(9) Uani 1 1 d . . . . .
H47 H 0.2536 0.5917 0.2285 0.082 Uiso 1 1 calc R U . . .
C48 C 0.20834(16) 0.60588(15) 0.17590(13) 0.0656(9) Uani 1 1 d . . . . .
C49 C 0.16882(15) 0.62515(15) 0.16922(12) 0.0636(9) Uani 1 1 d . . . . .
H49 H 0.1552 0.6251 0.1373 0.076 Uiso 1 1 calc R U . . .
C50 C 0.14860(13) 0.64466(13) 0.20840(11) 0.0518(8) Uani 1 1 d . . . . .
C51 C 0.22941(17) 0.62152(18) 0.31561(13) 0.0825(11) Uani 1 1 d . . . . .
H51A H 0.2569 0.6607 0.3264 0.124 Uiso 1 1 calc R U . . .
H51B H 0.2484 0.5984 0.3151 0.124 Uiso 1 1 calc R U . . .
H51C H 0.1966 0.6041 0.3381 0.124 Uiso 1 1 calc R U . . .
C52 C 0.23148(19) 0.58683(19) 0.13268(15) 0.0966(13) Uani 1 1 d . . . . .
H52A H 0.1993 0.5541 0.1162 0.145 Uiso 1 1 calc R U . . .
H52B H 0.2587 0.5754 0.1446 0.145 Uiso 1 1 calc R U . . .
H52C H 0.2511 0.6189 0.1097 0.145 Uiso 1 1 calc R U . . .
C53 C 0.10598(15) 0.66633(16) 0.19969(12) 0.0672(9) Uani 1 1 d . . . . .
H53A H 0.0690 0.6398 0.2150 0.101 Uiso 1 1 calc R U . . .
H53B H 0.1004 0.6682 0.1646 0.101 Uiso 1 1 calc R U . . .
H53C H 0.1214 0.7048 0.2139 0.101 Uiso 1 1 calc R U . . .
C54 C 0.19130(14) 0.71061(14) 0.43644(11) 0.0538(8) Uani 1 1 d . . . . .
C55 C 0.28564(16) 0.7212(2) 0.43469(15) 0.0889(13) Uani 1 1 d . . . . .
H55A H 0.3218 0.7442 0.4169 0.133 Uiso 1 1 calc R U . . .
H55B H 0.2731 0.6802 0.4313 0.133 Uiso 1 1 calc R U . . .
H55C H 0.2916 0.7319 0.4692 0.133 Uiso 1 1 calc R U . . .
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
C54 Co1 N3 94.38(11) . . ?
C54 Co1 N2 91.89(12) . . ?
N3 Co1 N2 90.49(9) . . ?
C54 Co1 N1 92.92(11) . . ?
N3 Co1 N1 172.70(10) . . ?
N2 Co1 N1 89.29(9) . . ?
C54 Co1 N4 95.36(12) . . ?
N3 Co1 N4 89.50(9) . . ?
N2 Co1 N4 172.73(10) . . ?
N1 Co1 N4 89.80(9) . . ?
C24 O1 H1 109.5 . . ?
C54 O3 C55 119.1(3) . . ?
C4 N1 C1 104.8(2) . . ?
C4 N1 Co1 126.76(19) . . ?
C1 N1 Co1 127.52(19) . . ?
C6 N2 C9 104.4(2) . . ?
C6 N2 Co1 127.78(19) . . ?
C9 N2 Co1 127.68(18) . . ?
C14 N3 C11 104.4(2) . . ?
C14 N3 Co1 127.28(19) . . ?
C11 N3 Co1 127.20(19) . . ?
C19 N4 C16 104.5(2) . . ?
C19 N4 Co1 128.28(19) . . ?
C16 N4 Co1 127.23(18) . . ?
N1 C1 C20 126.1(3) . . ?
N1 C1 C2 110.1(3) . . ?
C20 C1 C2 123.8(3) . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.3(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 N1 125.4(3) . . ?
C5 C4 C3 124.0(3) . . ?
N1 C4 C3 110.4(3) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 C27 118.9(3) . . ?
C6 C5 C27 118.7(3) . . ?
N2 C6 C5 125.3(3) . . ?
N2 C6 C7 110.8(2) . . ?
C5 C6 C7 124.0(3) . . ?
C8 C7 C6 106.9(3) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 C9 107.9(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C10 125.8(3) . . ?
N2 C9 C8 110.0(2) . . ?
C10 C9 C8 124.0(3) . . ?
C11 C10 C9 122.3(3) . . ?
C11 C10 C36 117.4(3) . . ?
C9 C10 C36 119.8(3) . . ?
C10 C11 N3 126.3(3) . . ?
C10 C11 C12 123.7(3) . . ?
N3 C11 C12 109.9(3) . . ?
C13 C12 C11 107.7(3) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 107.3(3) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C15 125.3(3) . . ?
N3 C14 C13 110.6(3) . . ?
C15 C14 C13 124.0(3) . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 C45 120.2(3) . . ?
C14 C15 C45 117.6(2) . . ?
C15 C16 N4 125.4(3) . . ?
C15 C16 C17 123.9(3) . . ?
N4 C16 C17 110.6(2) . . ?
C18 C17 C16 106.9(3) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 107.7(3) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C20 125.1(3) . . ?
N4 C19 C18 110.1(2) . . ?
C20 C19 C18 124.6(3) . . ?
C1 C20 C19 122.3(3) . . ?
C1 C20 C21 117.3(3) . . ?
C19 C20 C21 120.4(3) . . ?
C26 C21 C22 117.9(3) . . ?
C26 C21 C20 119.8(3) . . ?
C22 C21 C20 122.2(3) . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
O1 C24 C23 122.4(3) . . ?
O1 C24 C25 117.3(3) . . ?
C23 C24 C25 120.4(3) . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 121.1(3) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C27 C28 120.1(3) . . ?
C32 C27 C5 120.7(3) . . ?
C28 C27 C5 119.2(3) . . ?
C29 C28 C27 118.5(5) . . ?
C29 C28 C34 120.6(4) . . ?
C27 C28 C34 121.0(3) . . ?
C30 C29 C28 122.7(5) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C31 C30 C29 117.9(4) . . ?
C31 C30 C35 121.3(7) . . ?
C29 C30 C35 120.8(7) . . ?
C30 C31 C32 122.4(5) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C27 C32 C31 118.5(4) . . ?
C27 C32 C33 121.1(3) . . ?
C31 C32 C33 120.4(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 119.8(3) . . ?
C41 C36 C10 121.3(3) . . ?
C37 C36 C10 118.8(3) . . ?
C38 C37 C36 118.6(3) . . ?
C38 C37 C42 120.0(3) . . ?
C36 C37 C42 121.5(3) . . ?
C39 C38 C37 122.7(3) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C40 C39 C38 117.8(3) . . ?
C40 C39 C43 121.9(3) . . ?
C38 C39 C43 120.2(3) . . ?
C39 C40 C41 122.2(3) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C36 C41 C40 118.8(3) . . ?
C36 C41 C44 120.9(3) . . ?
C40 C41 C44 120.3(3) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 120.3(3) . . ?
C46 C45 C15 118.7(3) . . ?
C50 C45 C15 120.9(3) . . ?
C47 C46 C45 118.7(3) . . ?
C47 C46 C51 120.2(3) . . ?
C45 C46 C51 121.1(3) . . ?
C48 C47 C46 122.0(3) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
C47 C48 C49 118.1(3) . . ?
C47 C48 C52 120.2(4) . . ?
C49 C48 C52 121.6(3) . . ?
C48 C49 C50 122.3(3) . . ?
C48 C49 H49 118.8 . . ?
C50 C49 H49 118.8 . . ?
C49 C50 C45 118.6(3) . . ?
C49 C50 C53 121.0(3) . . ?
C45 C50 C53 120.5(3) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O2 C54 O3 119.1(3) . . ?
O2 C54 Co1 125.6(3) . . ?
O3 C54 Co1 115.1(2) . . ?
O3 C55 H55A 109.5 . . ?
O3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
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 C54 1.882(3) . ?
Co1 N3 1.945(2) . ?
Co1 N2 1.949(2) . ?
Co1 N1 1.954(2) . ?
Co1 N4 1.957(2) . ?
O1 C24 1.373(4) . ?
O1 H1 0.8200 . ?
O2 C54 1.147(4) . ?
O3 C54 1.278(4) . ?
O3 C55 1.446(4) . ?
N1 C4 1.379(3) . ?
N1 C1 1.379(4) . ?
N2 C6 1.378(3) . ?
N2 C9 1.382(4) . ?
N3 C14 1.381(4) . ?
N3 C11 1.387(3) . ?
N4 C19 1.382(3) . ?
N4 C16 1.384(3) . ?
C1 C20 1.383(4) . ?
C1 C2 1.433(4) . ?
C2 C3 1.332(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.427(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C5 C6 1.386(4) . ?
C5 C27 1.505(4) . ?
C6 C7 1.426(4) . ?
C7 C8 1.329(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.425(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(4) . ?
C10 C11 1.376(4) . ?
C10 C36 1.500(4) . ?
C11 C12 1.429(4) . ?
C12 C13 1.331(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.424(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(4) . ?
C15 C16 1.383(4) . ?
C15 C45 1.503(4) . ?
C16 C17 1.426(4) . ?
C17 C18 1.336(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.427(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(4) . ?
C20 C21 1.493(4) . ?
C21 C26 1.385(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(4) . ?
C25 C26 1.386(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.382(5) . ?
C27 C28 1.401(5) . ?
C28 C29 1.384(6) . ?
C28 C34 1.493(6) . ?
C29 C30 1.369(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(8) . ?
C30 C35 1.526(6) . ?
C31 C32 1.404(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.503(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C41 1.395(4) . ?
C36 C37 1.404(4) . ?
C37 C38 1.383(4) . ?
C37 C42 1.505(4) . ?
C38 C39 1.381(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(5) . ?
C39 C43 1.512(4) . ?
C40 C41 1.399(4) . ?
C40 H40 0.9300 . ?
C41 C44 1.509(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.393(4) . ?
C45 C50 1.395(4) . ?
C46 C47 1.393(4) . ?
C46 C51 1.505(4) . ?
C47 C48 1.374(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.374(5) . ?
C48 C52 1.508(5) . ?
C49 C50 1.388(4) . ?
C49 H49 0.9300 . ?
C50 C53 1.505(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
