#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:46:53 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234713 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/61/7236176.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_7236176
loop_
_publ_author_name
'Wang, Xiao-Xiao'
'Wang, Xiao-Qing'
'Niu, Xiao-Yan'
'Hu, Tuo-Ping'
_publ_section_title
;
 Three novel metal--organic frameworks based on an unsymmetrical rigid
 carboxylate ligand for luminescence sensing of nitrobenzene derivatives
 and magnetic properties
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7471
_journal_paper_doi               10.1039/C6CE01457G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H21 Co N5 O6'
_chemical_formula_sum            'C32 H21 Co N5 O6'
_chemical_formula_weight         630.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-07-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.339(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6354(3)
_cell_length_b                   21.9273(7)
_cell_length_c                   18.4048(6)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.358
_cell_measurement_theta_min      2.653
_cell_volume                     3308.0(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18838
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.650
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.5195
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0648
_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)+(0.0814P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3330
_reflns_number_total             7577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01457g2.cif
_cod_data_source_block           p_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236176
_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_max   0.871
_shelx_estimated_absorpt_t_min   0.848
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C8(H8), C10(H10), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27),
  C29(H29), C32(H32), C30(H30), C31(H31)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co -0.26757(7) -0.29091(3) 0.27765(3) 0.0448(2) Uani 1 1 d .
O1 O -1.3591(4) -0.04973(17) 0.0539(2) 0.0820(11) Uani 1 1 d .
O2 O -1.3769(5) -0.0070(2) -0.0577(2) 0.0892(12) Uani 1 1 d .
H2 H -1.4535 0.0107 -0.0496 0.107 Uiso 1 1 calc GR
O3 O -0.4261(3) -0.24788(14) 0.19355(16) 0.0564(8) Uani 1 1 d .
O4 O -0.2258(4) -0.25887(17) 0.14468(18) 0.0716(10) Uani 1 1 d .
O5 O -0.5576(4) -0.15508(17) -0.19358(18) 0.0752(10) Uani 1 1 d .
O6 O -0.3348(4) -0.20658(14) -0.13047(16) 0.0569(8) Uani 1 1 d .
N4 N -0.9406(5) -0.0867(2) -0.0565(2) 0.0702(12) Uani 1 1 d .
N2 N -0.0555(4) -0.24645(16) 0.3257(2) 0.0546(10) Uani 1 1 d .
N3 N 0.1746(5) -0.19522(17) 0.3454(2) 0.0598(11) Uani 1 1 d .
N5 N -0.2159(4) -0.37582(17) 0.2521(2) 0.0537(10) Uani 1 1 d .
C1 C -1.3082(6) -0.0411(2) -0.0020(3) 0.0640(14) Uani 1 1 d .
C2 C -1.0843(6) -0.0598(2) -0.0571(3) 0.0648(14) Uani 1 1 d .
H2A H -1.1337 -0.0323 -0.0960 0.078 Uiso 1 1 calc R
C3 C -1.1573(5) -0.0718(2) -0.0030(3) 0.0549(12) Uani 1 1 d .
C4 C -1.0848(6) -0.1144(3) 0.0519(3) 0.0742(15) Uani 1 1 d .
H4 H -1.1321 -0.1241 0.0893 0.089 Uiso 1 1 calc R
C5 C -0.9442(5) -0.1426(2) 0.0519(3) 0.0650(14) Uani 1 1 d .
H5 H -0.8975 -0.1722 0.0883 0.078 Uiso 1 1 calc R
C6 C -0.8730(5) -0.1273(2) -0.0009(3) 0.0514(11) Uani 1 1 d .
C7 C -0.7164(5) -0.15574(19) -0.0001(2) 0.0432(10) Uani 1 1 d .
C8 C -0.6648(5) -0.15431(19) -0.0646(2) 0.0446(10) Uani 1 1 d .
H8 H -0.7287 -0.1348 -0.1087 0.054 Uiso 1 1 calc R
C9 C -0.5189(5) -0.18175(18) -0.0637(2) 0.0423(10) Uani 1 1 d .
C10 C -0.4220(5) -0.20965(19) 0.0028(2) 0.0432(10) Uani 1 1 d .
H10 H -0.3236 -0.2275 0.0037 0.052 Uiso 1 1 calc R
C11 C -0.3647(6) -0.2411(2) 0.1392(3) 0.0533(12) Uani 1 1 d .
C12 C -0.4701(5) -0.21118(19) 0.0671(2) 0.0435(10) Uani 1 1 d .
C13 C -0.6169(5) -0.18498(19) 0.0654(2) 0.0444(10) Uani 1 1 d .
H13 H -0.6501 -0.1869 0.1088 0.053 Uiso 1 1 calc R
C14 C -0.4687(6) -0.1802(2) -0.1354(3) 0.0496(11) Uani 1 1 d .
C15 C 0.0040(6) -0.2296(2) 0.4019(3) 0.0584(13) Uani 1 1 d .
H15 H -0.0450 -0.2384 0.4390 0.070 Uiso 1 1 calc R
C16 C 0.1437(6) -0.1983(2) 0.4138(3) 0.0682(14) Uani 1 1 d .
H16 H 0.2076 -0.1817 0.4601 0.082 Uiso 1 1 calc R
C17 C 0.0524(6) -0.2249(2) 0.2946(3) 0.0587(13) Uani 1 1 d .
H17 H 0.0441 -0.2298 0.2434 0.070 Uiso 1 1 calc R
C18 C 0.4500(8) -0.1584(3) 0.3838(4) 0.106(2) Uani 1 1 d .
H18 H 0.4643 -0.1739 0.4325 0.128 Uiso 1 1 calc R
C19 C 0.3092(6) -0.1654(2) 0.3291(3) 0.0589(13) Uani 1 1 d .
C20 C 0.2906(8) -0.1417(3) 0.2591(4) 0.105(2) Uani 1 1 d .
H20 H 0.1921 -0.1463 0.2201 0.127 Uiso 1 1 calc R
C21 C 0.4198(8) -0.1102(3) 0.2452(4) 0.110(2) Uani 1 1 d .
H21 H 0.4073 -0.0951 0.1965 0.132 Uiso 1 1 calc R
C22 C 0.5623(6) -0.1016(2) 0.3016(4) 0.0689(14) Uani 1 1 d .
C23 C 0.5775(7) -0.1277(3) 0.3679(4) 0.103(2) Uani 1 1 d .
H23 H 0.6780 -0.1255 0.4060 0.124 Uiso 1 1 calc R
C24 C 0.6978(6) -0.0655(2) 0.2883(3) 0.0705(15) Uani 1 1 d .
C25 C 0.6697(7) -0.0159(3) 0.2432(3) 0.0923(19) Uani 1 1 d .
H25 H 0.5624 -0.0052 0.2169 0.111 Uiso 1 1 calc R
C26 C 0.8550(8) -0.0792(3) 0.3227(5) 0.147(4) Uani 1 1 d .
H26 H 0.8803 -0.1140 0.3531 0.176 Uiso 1 1 calc R
C27 C 0.9818(8) -0.0435(3) 0.3150(6) 0.160(4) Uani 1 1 d .
H27 H 1.0893 -0.0549 0.3396 0.192 Uiso 1 1 calc R
C28 C 0.9512(7) 0.0067(2) 0.2729(3) 0.0718(15) Uani 1 1 d .
C29 C 0.7956(7) 0.0203(3) 0.2346(3) 0.096(2) Uani 1 1 d .
H29 H 0.7715 0.0539 0.2021 0.115 Uiso 1 1 calc R
C32 C -0.3148(7) -0.4240(3) 0.2404(4) 0.098(2) Uani 1 1 d .
H32 H -0.4222 -0.4234 0.2408 0.117 Uiso 1 1 calc R
N1 N 1.0816(5) 0.04442(19) 0.2666(3) 0.0709(12) Uani 1 1 d .
C30 C 1.0757(6) 0.1034(2) 0.2512(2) 0.0546(12) Uani 1 1 d .
H30 H 0.9831 0.1274 0.2436 0.066 Uiso 1 1 calc R
C31 C 1.2357(7) 0.0267(3) 0.2719(4) 0.119(3) Uani 1 1 d .
H31 H 1.2782 -0.0124 0.2821 0.142 Uiso 1 1 calc R
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'
Co Co 0.3494 0.9721 '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'
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
O3 Co1 N2 115.26(14) . .
O3 Co1 N5 114.47(14) . .
O6 Co1 O3 111.97(12) 4_556 .
O6 Co1 N2 96.31(14) 4_556 .
O6 Co1 N5 109.00(14) 4_556 .
N5 Co1 N2 108.27(15) . .
C1 O2 H2 109.5 . .
C11 O3 Co1 108.4(3) . .
C14 O6 Co1 117.5(3) . 4
C6 N4 C2 117.9(4) . .
C15 N2 Co1 124.8(3) . .
C17 N2 Co1 130.4(3) . .
C17 N2 C15 104.8(4) . .
C16 N3 C19 128.0(4) . .
C17 N3 C16 106.2(4) . .
C17 N3 C19 125.8(4) . .
C32 N5 Co1 126.5(3) . .
C30 N5 Co1 127.5(3) 2_645 .
C30 N5 C32 105.8(4) 2_645 .
O1 C1 O2 124.2(5) . .
O1 C1 C3 118.8(5) . .
O2 C1 C3 117.0(5) . .
N4 C2 H2A 118.8 . .
C3 C2 N4 122.4(5) . .
C3 C2 H2A 118.8 . .
C2 C3 C1 122.4(5) . .
C2 C3 C4 117.4(4) . .
C4 C3 C1 120.1(5) . .
C3 C4 H4 119.7 . .
C5 C4 C3 120.6(5) . .
C5 C4 H4 119.7 . .
C4 C5 H5 120.1 . .
C6 C5 C4 119.8(5) . .
C6 C5 H5 120.1 . .
N4 C6 C5 121.8(4) . .
N4 C6 C7 117.5(4) . .
C5 C6 C7 120.7(4) . .
C8 C7 C6 121.1(4) . .
C8 C7 C13 118.1(4) . .
C13 C7 C6 120.8(4) . .
C7 C8 H8 119.6 . .
C9 C8 C7 120.8(4) . .
C9 C8 H8 119.6 . .
C8 C9 C14 119.2(4) . .
C10 C9 C8 119.5(4) . .
C10 C9 C14 121.3(4) . .
C9 C10 H10 119.7 . .
C12 C10 C9 120.6(4) . .
C12 C10 H10 119.7 . .
O3 C11 C12 117.1(4) . .
O4 C11 O3 122.0(4) . .
O4 C11 C12 120.8(4) . .
C10 C12 C11 120.6(4) . .
C10 C12 C13 119.6(4) . .
C13 C12 C11 119.8(4) . .
C7 C13 H13 119.3 . .
C12 C13 C7 121.4(4) . .
C12 C13 H13 119.3 . .
O5 C14 O6 124.7(4) . .
O5 C14 C9 119.7(4) . .
O6 C14 C9 115.6(4) . .
N2 C15 H15 125.4 . .
C16 C15 N2 109.2(4) . .
C16 C15 H15 125.4 . .
N3 C16 H16 126.3 . .
C15 C16 N3 107.4(4) . .
C15 C16 H16 126.3 . .
N2 C17 N3 112.3(4) . .
N2 C17 H17 123.9 . .
N3 C17 H17 123.9 . .
C19 C18 H18 120.2 . .
C19 C18 C23 119.5(6) . .
C23 C18 H18 120.2 . .
C18 C19 N3 120.1(5) . .
C18 C19 C20 119.2(5) . .
C20 C19 N3 120.6(5) . .
C19 C20 H20 120.0 . .
C19 C20 C21 120.0(6) . .
C21 C20 H20 120.0 . .
C20 C21 H21 119.5 . .
C22 C21 C20 120.9(6) . .
C22 C21 H21 119.5 . .
C21 C22 C24 121.2(6) . .
C23 C22 C21 117.0(5) . .
C23 C22 C24 121.8(6) . .
C18 C23 H23 118.4 . .
C22 C23 C18 123.3(6) . .
C22 C23 H23 118.4 . .
C25 C24 C22 122.1(5) . .
C26 C24 C22 122.1(5) . .
C26 C24 C25 115.7(5) . .
C24 C25 H25 118.8 . .
C24 C25 C29 122.3(6) . .
C29 C25 H25 118.8 . .
C24 C26 H26 118.7 . .
C24 C26 C27 122.6(6) . .
C27 C26 H26 118.7 . .
C26 C27 H27 119.7 . .
C28 C27 C26 120.7(6) . .
C28 C27 H27 119.7 . .
C27 C28 C29 118.3(5) . .
C27 C28 N1 120.7(5) . .
C29 C28 N1 121.0(5) . .
C25 C29 H29 119.9 . .
C28 C29 C25 120.2(6) . .
C28 C29 H29 119.9 . .
N5 C32 H32 125.3 . .
N5 C32 C31 109.4(5) . 2_645
C31 C32 H32 125.3 2_645 .
C30 N1 C28 127.2(4) . .
C30 N1 C31 105.3(4) . .
C31 N1 C28 127.4(4) . .
N5 C30 N1 112.1(4) 2_655 .
N5 C30 H30 124.0 2_655 .
N1 C30 H30 124.0 . .
C32 C31 N1 107.4(5) 2_655 .
C32 C31 H31 126.3 2_655 .
N1 C31 H31 126.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.956(3) .
Co1 O6 1.954(3) 4_556
Co1 N2 2.017(4) .
Co1 N5 2.005(4) .
O1 C1 1.254(6) .
O2 H2 0.8200 .
O2 C1 1.257(6) .
O3 C11 1.279(5) .
O4 C11 1.235(5) .
O5 C14 1.234(5) .
O6 Co1 1.954(3) 4
O6 C14 1.270(5) .
N4 C2 1.371(5) .
N4 C6 1.344(6) .
N2 C15 1.384(5) .
N2 C17 1.325(5) .
N3 C16 1.369(6) .
N3 C17 1.338(5) .
N3 C19 1.445(6) .
N5 C32 1.332(6) .
N5 C30 1.312(5) 2_645
C1 C3 1.472(6) .
C2 H2A 0.9300 .
C2 C3 1.361(6) .
C3 C4 1.374(7) .
C4 H4 0.9300 .
C4 C5 1.362(6) .
C5 H5 0.9300 .
C5 C6 1.346(6) .
C6 C7 1.484(5) .
C7 C8 1.392(5) .
C7 C13 1.396(5) .
C8 H8 0.9300 .
C8 C9 1.392(5) .
C9 C10 1.389(5) .
C9 C14 1.513(5) .
C10 H10 0.9300 .
C10 C12 1.373(5) .
C11 C12 1.504(6) .
C12 C13 1.383(5) .
C13 H13 0.9300 .
C15 H15 0.9300 .
C15 C16 1.345(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C18 C19 1.320(7) .
C18 C23 1.398(7) .
C19 C20 1.352(7) .
C20 H20 0.9300 .
C20 C21 1.402(7) .
C21 H21 0.9300 .
C21 C22 1.350(7) .
C22 C23 1.315(7) .
C22 C24 1.496(7) .
C23 H23 0.9300 .
C24 C25 1.344(7) .
C24 C26 1.339(7) .
C25 H25 0.9300 .
C25 C29 1.394(7) .
C26 H26 0.9300 .
C26 C27 1.391(8) .
C27 H27 0.9300 .
C27 C28 1.323(7) .
C28 C29 1.340(7) .
C28 N1 1.430(6) .
C29 H29 0.9300 .
C32 H32 0.9300 .
C32 C31 1.336(7) 2_645
N1 C30 1.322(5) .
N1 C31 1.360(6) .
C30 N5 1.312(5) 2_655
C30 H30 0.9300 .
C31 C32 1.335(7) 2_655
C31 H31 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_4
Co1 O3 C11 O4 -1.7(6) . .
Co1 O3 C11 C12 177.5(3) . .
Co1 O6 C14 O5 -1.5(6) 4 .
Co1 O6 C14 C9 177.6(3) 4 .
Co1 N2 C15 C16 -177.1(3) . .
Co1 N2 C17 N3 176.8(3) . .
Co1 N5 C32 C31 -177.2(5) . 2_645
O1 C1 C3 C2 -172.6(5) . .
O1 C1 C3 C4 7.4(7) . .
O2 C1 C3 C2 6.5(7) . .
O2 C1 C3 C4 -173.5(5) . .
O3 C11 C12 C10 -171.2(4) . .
O3 C11 C12 C13 8.7(6) . .
O4 C11 C12 C10 8.0(7) . .
O4 C11 C12 C13 -172.1(4) . .
N4 C2 C3 C1 177.6(4) . .
N4 C2 C3 C4 -2.5(7) . .
N4 C6 C7 C8 -17.7(6) . .
N4 C6 C7 C13 162.6(4) . .
N2 C15 C16 N3 -0.2(6) . .
N3 C19 C20 C21 176.8(5) . .
C1 C3 C4 C5 -179.3(5) . .
C2 N4 C6 C5 1.4(7) . .
C2 N4 C6 C7 -179.3(4) . .
C2 C3 C4 C5 0.8(8) . .
C3 C4 C5 C6 1.9(8) . .
C4 C5 C6 N4 -3.1(8) . .
C4 C5 C6 C7 177.7(5) . .
C5 C6 C7 C8 161.6(4) . .
C5 C6 C7 C13 -18.1(7) . .
C6 N4 C2 C3 1.4(7) . .
C6 C7 C8 C9 -179.1(4) . .
C6 C7 C13 C12 -179.4(4) . .
C7 C8 C9 C10 -1.5(6) . .
C7 C8 C9 C14 178.9(4) . .
C8 C7 C13 C12 0.9(6) . .
C8 C9 C10 C12 1.0(6) . .
C8 C9 C14 O5 -0.4(6) . .
C8 C9 C14 O6 -179.5(4) . .
C9 C10 C12 C11 -179.7(4) . .
C9 C10 C12 C13 0.4(6) . .
C10 C9 C14 O5 180.0(4) . .
C10 C9 C14 O6 0.9(6) . .
C10 C12 C13 C7 -1.3(6) . .
C11 C12 C13 C7 178.8(4) . .
C13 C7 C8 C9 0.6(6) . .
C14 C9 C10 C12 -179.3(4) . .
C15 N2 C17 N3 -0.5(5) . .
C16 N3 C17 N2 0.4(5) . .
C16 N3 C19 C18 27.5(8) . .
C16 N3 C19 C20 -149.4(6) . .
C17 N2 C15 C16 0.5(5) . .
C17 N3 C16 C15 -0.1(6) . .
C17 N3 C19 C18 -153.8(5) . .
C17 N3 C19 C20 29.3(7) . .
C18 C19 C20 C21 -0.1(10) . .
C19 N3 C16 C15 178.8(4) . .
C19 N3 C17 N2 -178.6(4) . .
C19 C18 C23 C22 4.1(11) . .
C19 C20 C21 C22 -1.8(10) . .
C20 C21 C22 C23 4.6(10) . .
C20 C21 C22 C24 -177.0(6) . .
C21 C22 C23 C18 -5.8(10) . .
C21 C22 C24 C25 36.7(8) . .
C21 C22 C24 C26 -145.9(7) . .
C22 C24 C25 C29 175.7(6) . .
C22 C24 C26 C27 -175.4(8) . .
C23 C18 C19 N3 -177.9(5) . .
C23 C18 C19 C20 -1.0(10) . .
C23 C22 C24 C25 -145.0(7) . .
C23 C22 C24 C26 32.4(9) . .
C24 C22 C23 C18 175.8(6) . .
C24 C25 C29 C28 -1.2(10) . .
C24 C26 C27 C28 0.5(15) . .
C25 C24 C26 C27 2.2(12) . .
C26 C24 C25 C29 -1.9(10) . .
C26 C27 C28 C29 -3.7(13) . .
C26 C27 C28 N1 178.2(7) . .
C27 C28 C29 C25 4.0(10) . .
C27 C28 N1 C30 -154.4(7) . .
C27 C28 N1 C31 28.8(10) . .
C28 N1 C30 N5 -178.6(5) . 2_655
C28 N1 C31 C32 177.5(6) . 2_655
C29 C28 N1 C30 27.6(9) . .
C29 C28 N1 C31 -149.2(7) . .
N1 C28 C29 C25 -177.9(5) . .
C30 N5 C32 C31 -1.7(7) 2_645 2_645
C30 N1 C31 C32 0.2(7) . 2_655
C31 N1 C30 N5 -1.3(6) . 2_655
