#------------------------------------------------------------------------------
#$Date: 2020-03-24 04:40:34 +0200 (Tue, 24 Mar 2020) $
#$Revision: 249644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/01/7240156.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_7240156
loop_
_publ_author_name
'Qiu, Ya-Ru'
'Li, Bang'
'Zhou, Yan'
'Su, Jian'
'Ge, Jing-Yuan'
_publ_section_title
;
 Pillar-template strategy switching the redox activity and magnetic
 properties of trisphenylamine-based coordination polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00256A
_journal_year                    2020
_chemical_formula_sum            'C33 H24 Co N6 O6'
_chemical_formula_weight         659.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.500(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.778(5)
_cell_length_b                   15.214(3)
_cell_length_c                   19.916(5)
_cell_measurement_reflns_used    6749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.673
_cell_measurement_theta_min      2.316
_cell_volume                     6416(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25770
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.648
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.8914
_exptl_absorpt_correction_T_min  0.8669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6293
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0627
_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)+(0.1186P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3988
_reflns_number_total             6293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00256a2.cif
_cod_data_source_block           1-Co
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240156
_shelx_shelxl_version_number     2018/3
_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   0.867
_shelx_estimated_absorpt_t_max   0.891
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 1.18094(2) 0.45230(3) 0.21307(3) 0.0483(3) Uani 1 1 d . . . . .
N1 N 0.93668(15) 0.03753(19) 0.39248(19) 0.0438(8) Uani 1 1 d . . . . .
N2 N 1.18818(13) 0.35860(19) 0.29617(17) 0.0415(8) Uani 1 1 d . . . . .
N3 N 0.72947(15) 0.1388(2) 0.66066(18) 0.0476(8) Uani 1 1 d . . . . .
N4 N 0.87025(17) -0.4462(2) 0.2482(2) 0.0598(11) Uani 1 1 d . . . . .
N5 N 1.27769(17) 0.5645(2) 0.2365(2) 0.0495(9) Uani 1 1 d . U . . .
N6 N 1.0871(6) 0.4165(8) 0.1065(8) 0.101(3) Uani 0.592(9) 1 d . U P A 1
N6' N 1.0694(9) 0.4487(12) 0.1263(11) 0.101(3) Uani 0.408(9) 1 d . . P A 2
O1 O 1.26688(15) 0.5101(2) 0.2797(2) 0.0695(9) Uani 1 1 d . U . . .
O2 O 1.24049(17) 0.5635(2) 0.1784(2) 0.0699(9) Uani 1 1 d . U . . .
O3 O 1.32303(15) 0.6144(2) 0.2511(2) 0.0740(10) Uani 1 1 d . U . . .
O4 O 1.1235(2) 0.4818(3) 0.1086(3) 0.1176(16) Uani 1 1 d . U . . .
O5 O 1.0898(2) 0.3858(3) 0.1656(3) 0.1088(15) Uani 1 1 d . U . . .
O6 O 1.0469(5) 0.3939(8) 0.0512(6) 0.145(3) Uani 0.592(9) 1 d . U P A 1
O6' O 1.0199(8) 0.4515(11) 0.0829(9) 0.145(3) Uani 0.408(9) 1 d . . P A 2
C1 C 0.98690(16) 0.0892(2) 0.3786(2) 0.0396(9) Uani 1 1 d . . . . .
C2 C 1.04627(19) 0.0536(2) 0.3904(2) 0.0481(10) Uani 1 1 d . . . . .
H2 H 1.052695 -0.004582 0.404653 0.058 Uiso 1 1 calc R U . . .
C3 C 1.09699(17) 0.1039(2) 0.3811(2) 0.0478(10) Uani 1 1 d . . . . .
H3 H 1.136882 0.078649 0.388290 0.057 Uiso 1 1 calc R U . . .
C4 C 1.08871(17) 0.1917(2) 0.3613(2) 0.0412(9) Uani 1 1 d . . . . .
C5 C 1.02783(17) 0.2265(3) 0.3474(2) 0.0463(10) Uani 1 1 d . . . . .
H5 H 1.021008 0.284528 0.332997 0.056 Uiso 1 1 calc R U . . .
C6 C 0.97748(17) 0.1751(3) 0.3551(2) 0.0468(10) Uani 1 1 d . . . . .
H6 H 0.936879 0.198367 0.344298 0.056 Uiso 1 1 calc R U . . .
C7 C 1.13904(17) 0.3106(2) 0.3050(2) 0.0406(9) Uani 1 1 d . . . . .
H7 H 1.099533 0.320888 0.276132 0.049 Uiso 1 1 calc R U . . .
C8 C 1.14464(16) 0.2457(2) 0.3559(2) 0.0398(9) Uani 1 1 d . . . . .
C9 C 1.2031(2) 0.2316(3) 0.3970(2) 0.0540(11) Uani 1 1 d . . . . .
H9 H 1.208720 0.189312 0.431674 0.065 Uiso 1 1 calc R U . . .
C10 C 1.25408(19) 0.2798(3) 0.3875(2) 0.0566(12) Uani 1 1 d . . . . .
H10 H 1.294238 0.269812 0.415075 0.068 Uiso 1 1 calc R U . . .
C11 C 1.24470(18) 0.3420(3) 0.3375(2) 0.0494(10) Uani 1 1 d . . . . .
H11 H 1.279193 0.374652 0.331606 0.059 Uiso 1 1 calc R U . . .
C12 C 0.90228(17) 0.0670(2) 0.4397(2) 0.0405(9) Uani 1 1 d . . . . .
C13 C 0.92175(18) 0.1403(3) 0.4809(2) 0.0473(10) Uani 1 1 d . . . . .
H13 H 0.958908 0.168866 0.478409 0.057 Uiso 1 1 calc R U . . .
C14 C 0.88679(18) 0.1712(3) 0.5254(2) 0.0481(10) Uani 1 1 d . . . . .
H14 H 0.900700 0.221177 0.551395 0.058 Uiso 1 1 calc R U . . .
C15 C 0.83218(17) 0.1311(2) 0.5330(2) 0.0436(9) Uani 1 1 d . . . . .
C16 C 0.81261(18) 0.0559(2) 0.4921(2) 0.0447(10) Uani 1 1 d . . . . .
H16 H 0.776264 0.026253 0.496064 0.054 Uiso 1 1 calc R U . . .
C17 C 0.84702(17) 0.0254(2) 0.4460(2) 0.0436(9) Uani 1 1 d . . . . .
H17 H 0.832784 -0.023583 0.418954 0.052 Uiso 1 1 calc R U . . .
C18 C 0.76458(19) 0.1112(2) 0.6171(2) 0.0475(10) Uani 1 1 d . . . . .
H18 H 0.768889 0.050952 0.611816 0.057 Uiso 1 1 calc R U . . .
C19 C 0.79448(17) 0.1664(2) 0.5800(2) 0.0430(9) Uani 1 1 d . . . . .
C20 C 0.7873(2) 0.2565(3) 0.5880(2) 0.0514(10) Uani 1 1 d . . . . .
H20 H 0.806841 0.296146 0.564069 0.062 Uiso 1 1 calc R U . . .
C21 C 0.7513(2) 0.2865(3) 0.6314(2) 0.0554(11) Uani 1 1 d . . . . .
H21 H 0.746100 0.346525 0.636968 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7228(2) 0.2261(3) 0.6669(2) 0.0547(11) Uani 1 1 d . . . . .
H22 H 0.698281 0.246818 0.696008 0.066 Uiso 1 1 calc R U . . .
C23 C 0.92712(16) -0.0467(2) 0.3593(2) 0.0416(9) Uani 1 1 d . . . . .
C24 C 0.92410(17) -0.1234(2) 0.3953(2) 0.0474(10) Uani 1 1 d . . . . .
H24 H 0.926451 -0.121217 0.442498 0.057 Uiso 1 1 calc R U . . .
C25 C 0.91758(18) -0.2038(2) 0.3615(2) 0.0479(10) Uani 1 1 d . . . . .
H25 H 0.916115 -0.254915 0.386674 0.057 Uiso 1 1 calc R U . . .
C26 C 0.91324(16) -0.2098(2) 0.2917(2) 0.0452(10) Uani 1 1 d . . . . .
C27 C 0.91653(19) -0.1317(3) 0.2556(2) 0.0506(10) Uani 1 1 d . . . . .
H27 H 0.914486 -0.133606 0.208431 0.061 Uiso 1 1 calc R U . . .
C28 C 0.92283(19) -0.0514(2) 0.2895(2) 0.0488(10) Uani 1 1 d . . . . .
H28 H 0.924158 0.000029 0.264613 0.059 Uiso 1 1 calc R U . . .
C29 C 0.87704(18) -0.3668(3) 0.2782(2) 0.0537(11) Uani 1 1 d . . . . .
H29 H 0.861285 -0.358605 0.317327 0.064 Uiso 1 1 calc R U . . .
C30 C 0.90637(17) -0.2956(3) 0.2542(2) 0.0493(10) Uani 1 1 d . . . . .
C31 C 0.93108(19) -0.3109(3) 0.1971(3) 0.0548(11) Uani 1 1 d . . . . .
H31 H 0.952014 -0.265967 0.179876 0.066 Uiso 1 1 calc R U . . .
C32 C 0.9249(2) -0.3913(3) 0.1659(3) 0.0661(13) Uani 1 1 d . . . . .
H32 H 0.941022 -0.401260 0.127292 0.079 Uiso 1 1 calc R U . . .
C33 C 0.8949(3) -0.4565(3) 0.1922(3) 0.0706(15) Uani 1 1 d . . . . .
H33 H 0.891077 -0.511083 0.170561 0.085 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
N4 Co1 N3 171.76(14) 2_765 8 ?
N4 Co1 N2 98.65(12) 2_765 . ?
N3 Co1 N2 89.45(12) 8 . ?
N4 Co1 O1 86.36(15) 2_765 . ?
N3 Co1 O1 95.98(13) 8 . ?
N2 Co1 O1 84.40(12) . . ?
N4 Co1 O4 88.0(2) 2_765 . ?
N3 Co1 O4 84.76(19) 8 . ?
N2 Co1 O4 141.19(15) . . ?
O1 Co1 O4 134.34(15) . . ?
N4 Co1 O5 89.61(18) 2_765 . ?
N3 Co1 O5 89.51(17) 8 . ?
N2 Co1 O5 85.64(14) . . ?
O1 Co1 O5 168.56(16) . . ?
O4 Co1 O5 56.04(16) . . ?
N4 Co1 O2 87.47(13) 2_765 . ?
N3 Co1 O2 87.34(12) 8 . ?
N2 Co1 O2 139.36(14) . . ?
O1 Co1 O2 55.76(14) . . ?
O4 Co1 O2 78.76(16) . . ?
O5 Co1 O2 134.79(16) . . ?
C12 N1 C1 120.4(3) . . ?
C12 N1 C23 123.4(3) . . ?
C1 N1 C23 116.0(3) . . ?
C11 N2 C7 117.7(3) . . ?
C11 N2 Co1 119.2(2) . . ?
C7 N2 Co1 122.8(3) . . ?
C22 N3 C18 117.1(3) . . ?
C22 N3 Co1 121.0(3) . 8_456 ?
C18 N3 Co1 121.8(3) . 8_456 ?
C29 N4 C33 116.5(4) . . ?
C29 N4 Co1 120.0(3) . 2_745 ?
C33 N4 Co1 123.4(3) . 2_745 ?
O3 N5 O2 122.7(4) . . ?
O3 N5 O1 121.1(4) . . ?
O2 N5 O1 116.2(4) . . ?
O5 N6 O4 111.7(11) . . ?
O5 N6 O6 125.3(11) . . ?
O4 N6 O6 122.3(12) . . ?
O6' N6' O5 126.8(17) . . ?
O6' N6' O4 117.9(17) . . ?
O5 N6' O4 103.7(14) . . ?
N5 O1 Co1 96.9(3) . . ?
N5 O2 Co1 91.1(2) . . ?
N6 O4 Co1 94.8(7) . . ?
N6' O4 Co1 90.8(9) . . ?
N6' O5 Co1 93.9(9) . . ?
N6 O5 Co1 94.1(6) . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 N1 119.0(3) . . ?
C6 C1 N1 121.7(3) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 C8 119.6(3) . . ?
C5 C4 C8 122.1(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N2 C7 C8 122.8(4) . . ?
N2 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C9 C8 C7 117.3(3) . . ?
C9 C8 C4 122.3(3) . . ?
C7 C8 C4 120.3(3) . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N2 C11 C10 123.0(3) . . ?
N2 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 C17 117.5(3) . . ?
C13 C12 N1 120.9(3) . . ?
C17 C12 N1 121.5(3) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 122.7(4) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 116.7(3) . . ?
C14 C15 C19 121.9(3) . . ?
C16 C15 C19 121.4(3) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C12 C17 C16 121.2(4) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N3 C18 C19 124.4(4) . . ?
N3 C18 H18 117.8 . . ?
C19 C18 H18 117.8 . . ?
C18 C19 C20 117.3(3) . . ?
C18 C19 C15 121.2(3) . . ?
C20 C19 C15 121.5(4) . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.3(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N3 C22 C21 122.3(4) . . ?
N3 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C28 C23 C24 118.8(4) . . ?
C28 C23 N1 118.7(3) . . ?
C24 C23 N1 122.4(4) . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 117.6(4) . . ?
C25 C26 C30 122.5(4) . . ?
C27 C26 C30 119.8(4) . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C23 C28 C27 120.9(4) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
N4 C29 C30 123.9(4) . . ?
N4 C29 H29 118.0 . . ?
C30 C29 H29 118.0 . . ?
C31 C30 C29 116.5(4) . . ?
C31 C30 C26 122.9(4) . . ?
C29 C30 C26 120.5(4) . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
N4 C33 C32 123.4(4) . . ?
N4 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
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 N4 2.150(3) 2_765 ?
Co1 N3 2.155(3) 8 ?
Co1 N2 2.162(3) . ?
Co1 O1 2.208(3) . ?
Co1 O4 2.209(5) . ?
Co1 O5 2.232(4) . ?
Co1 O2 2.333(3) . ?
N1 C12 1.405(5) . ?
N1 C1 1.425(4) . ?
N1 C23 1.435(5) . ?
N2 C11 1.335(5) . ?
N2 C7 1.341(4) . ?
N3 C22 1.345(5) . ?
N3 C18 1.350(5) . ?
N4 C29 1.340(5) . ?
N4 C33 1.357(6) . ?
N5 O3 1.225(4) . ?
N5 O2 1.249(5) . ?
N5 O1 1.255(5) . ?
N6 O5 1.255(14) . ?
N6 O4 1.266(13) . ?
N6 O6 1.285(15) . ?
N6' O6' 1.21(2) . ?
N6' O5 1.251(19) . ?
N6' O4 1.400(19) . ?
C1 C2 1.371(5) . ?
C1 C6 1.387(5) . ?
C2 C3 1.391(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(5) . ?
C4 C8 1.493(5) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.400(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.360(6) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.355(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.390(5) . ?
C12 C17 1.391(5) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.410(5) . ?
C15 C19 1.483(5) . ?
C16 C17 1.394(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(5) . ?
C20 C21 1.374(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.373(6) . ?
C23 C24 1.379(5) . ?
C24 C25 1.388(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.399(6) . ?
C26 C30 1.494(5) . ?
C27 C28 1.387(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.397(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(6) . ?
C31 C32 1.363(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.358(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
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
_geom_torsion_publ_flag
O3 N5 O1 Co1 179.7(3) . . . . ?
O2 N5 O1 Co1 -1.5(4) . . . . ?
O3 N5 O2 Co1 -179.8(3) . . . . ?
O1 N5 O2 Co1 1.4(3) . . . . ?
O5 N6 O4 Co1 17.6(11) . . . . ?
O6 N6 O4 Co1 -171.0(12) . . . . ?
O6' N6' O4 Co1 178.6(17) . . . . ?
O5 N6' O4 Co1 -35.7(13) . . . . ?
O6' N6' O5 Co1 177(2) . . . . ?
O4 N6' O5 Co1 35.4(12) . . . . ?
O4 N6 O5 Co1 -17.4(11) . . . . ?
O6 N6 O5 Co1 171.5(13) . . . . ?
C12 N1 C1 C2 121.6(4) . . . . ?
C23 N1 C1 C2 -54.4(5) . . . . ?
C12 N1 C1 C6 -56.9(6) . . . . ?
C23 N1 C1 C6 127.1(4) . . . . ?
C6 C1 C2 C3 2.2(7) . . . . ?
N1 C1 C2 C3 -176.4(4) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C2 C3 C4 C5 -3.3(7) . . . . ?
C2 C3 C4 C8 176.3(4) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C8 C4 C5 C6 -178.0(4) . . . . ?
C4 C5 C6 C1 2.0(7) . . . . ?
C2 C1 C6 C5 -4.0(7) . . . . ?
N1 C1 C6 C5 174.6(4) . . . . ?
C11 N2 C7 C8 1.0(5) . . . . ?
Co1 N2 C7 C8 175.5(3) . . . . ?
N2 C7 C8 C9 -0.5(6) . . . . ?
N2 C7 C8 C4 -177.4(3) . . . . ?
C3 C4 C8 C9 -31.4(6) . . . . ?
C5 C4 C8 C9 148.1(4) . . . . ?
C3 C4 C8 C7 145.2(4) . . . . ?
C5 C4 C8 C7 -35.2(6) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C4 C8 C9 C10 176.3(4) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
C7 N2 C11 C10 -0.4(6) . . . . ?
Co1 N2 C11 C10 -175.1(3) . . . . ?
C9 C10 C11 N2 -0.5(7) . . . . ?
C1 N1 C12 C13 -9.2(6) . . . . ?
C23 N1 C12 C13 166.5(4) . . . . ?
C1 N1 C12 C17 169.6(4) . . . . ?
C23 N1 C12 C17 -14.7(6) . . . . ?
C17 C12 C13 C14 -1.1(6) . . . . ?
N1 C12 C13 C14 177.6(4) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C13 C14 C15 C19 -178.6(4) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C19 C15 C16 C17 177.3(4) . . . . ?
C13 C12 C17 C16 -0.2(6) . . . . ?
N1 C12 C17 C16 -179.0(4) . . . . ?
C15 C16 C17 C12 1.3(6) . . . . ?
C22 N3 C18 C19 1.1(6) . . . . ?
Co1 N3 C18 C19 177.2(3) 8_456 . . . ?
N3 C18 C19 C20 -0.4(6) . . . . ?
N3 C18 C19 C15 -179.9(4) . . . . ?
C14 C15 C19 C18 -143.5(4) . . . . ?
C16 C15 C19 C18 38.5(6) . . . . ?
C14 C15 C19 C20 37.1(6) . . . . ?
C16 C15 C19 C20 -141.0(4) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C15 C19 C20 C21 179.2(4) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C18 N3 C22 C21 -1.0(7) . . . . ?
Co1 N3 C22 C21 -177.2(3) 8_456 . . . ?
C20 C21 C22 N3 0.4(7) . . . . ?
C12 N1 C23 C28 133.9(4) . . . . ?
C1 N1 C23 C28 -50.2(5) . . . . ?
C12 N1 C23 C24 -48.2(6) . . . . ?
C1 N1 C23 C24 127.7(4) . . . . ?
C28 C23 C24 C25 0.7(6) . . . . ?
N1 C23 C24 C25 -177.1(3) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C24 C25 C26 C30 179.8(3) . . . . ?
C25 C26 C27 C28 -1.1(6) . . . . ?
C30 C26 C27 C28 179.9(4) . . . . ?
C24 C23 C28 C27 -1.0(6) . . . . ?
N1 C23 C28 C27 177.0(4) . . . . ?
C26 C27 C28 C23 1.2(6) . . . . ?
C33 N4 C29 C30 1.3(7) . . . . ?
Co1 N4 C29 C30 -176.2(3) 2_745 . . . ?
N4 C29 C30 C31 -2.0(7) . . . . ?
N4 C29 C30 C26 -178.6(4) . . . . ?
C25 C26 C30 C31 -148.0(4) . . . . ?
C27 C26 C30 C31 30.9(6) . . . . ?
C25 C26 C30 C29 28.4(6) . . . . ?
C27 C26 C30 C29 -152.7(4) . . . . ?
C29 C30 C31 C32 1.6(6) . . . . ?
C26 C30 C31 C32 178.2(4) . . . . ?
C30 C31 C32 C33 -0.8(8) . . . . ?
C29 N4 C33 C32 -0.4(8) . . . . ?
Co1 N4 C33 C32 177.1(4) 2_745 . . . ?
C31 C32 C33 N4 0.1(9) . . . . ?
