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#$Date: 2021-10-18 10:50:46 +0300 (Mon, 18 Oct 2021) $
#$Revision: 269989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564965.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_1564965
loop_
_publ_author_name
'Yang, Ru-Xia'
'Lan, Hai-Ming'
'Zhu, Peng-Yin'
'Yang, Li-Zhen'
'Yu, Yu-Ming'
'Wang, Lu-Lu'
'Wang, Duo-Zhi'
_publ_section_title
;
 Synthesis, structures, magnetic and electric properties of four new
 coordination polymers constructed with heterocyclic nitrogen ligands and
 multidentate organic acid
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119410
_journal_paper_doi               10.1016/j.ica.2019.119410
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C30 H18 Cu N6 O4'
_chemical_formula_sum            'C30 H18 Cu N6 O4'
_chemical_formula_weight         590.05
_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
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 99.402(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9102(12)
_cell_length_b                   9.1746(11)
_cell_length_c                   23.974(3)
_cell_measurement_reflns_used    8453
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.92
_cell_volume                     2367.5(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0577
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29135
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.381
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0713 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.9153. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0372
_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)+(0.0478P)²+1.7257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3775
_reflns_number_total             4864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           mo_0418_2_0m
_cod_database_code               1564965
_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   0.892
_shelx_estimated_absorpt_t_min   0.829
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H27-H31A
 2.2 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N2, N3, N5, N5A, N6, N6A, C20, C23, C31, C31A, C32, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N5)=Sof(N6)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=1-FVAR(1)
 Sof(N5A)=Sof(N6A)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C31A(H31A), C32(H32), C32A(H32A)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cu1 Cu 0.35139(2) 0.98646(3) 0.22420(2) 0.01978(10) Uani 1 1 d . . . . .
O1 O 0.53330(15) 0.9994(2) 0.22934(7) 0.0258(4) Uani 1 1 d . . . . .
O2 O 0.50605(17) 0.7770(2) 0.19527(10) 0.0422(5) Uani 1 1 d . . . . .
O3 O 0.16935(15) 0.9595(2) 0.21403(7) 0.0252(4) Uani 1 1 d . . . . .
O4 O 1.16480(16) 0.7314(2) 0.24682(8) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.37281(18) 0.9094(2) 0.30383(8) 0.0222(4) Uani 1 1 d . . . . .
N2 N 0.4440(2) 0.7858(2) 0.38259(9) 0.0256(5) Uani 1 1 d . U . . .
N3 N 0.7577(2) 0.5006(2) 0.54768(9) 0.0259(5) Uani 1 1 d . U . . .
N4 N 0.32845(19) 1.0338(2) 0.13965(9) 0.0236(5) Uani 1 1 d . . . . .
N5 N 0.499(2) 0.667(4) 0.4681(10) 0.027(6) Uani 0.110(11) 1 d . U P A 2
N5A N 0.5377(4) 0.7468(6) 0.47440(12) 0.0467(13) Uani 0.890(11) 1 d . U P A 1
N6 N 0.583(2) 0.604(3) 0.5083(9) 0.017(4) Uani 0.110(11) 1 d . U P A 2
N6A N 0.6157(4) 0.6770(6) 0.51449(12) 0.0441(12) Uani 0.890(11) 1 d . U P A 1
C1 C 0.5735(2) 0.8824(3) 0.21066(11) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.7123(2) 0.8756(3) 0.21012(10) 0.0218(5) Uani 1 1 d . . . . .
C3 C 0.7662(2) 0.7829(3) 0.17265(10) 0.0205(5) Uani 1 1 d . . . . .
C4 C 0.8986(2) 0.7757(3) 0.17774(10) 0.0205(5) Uani 1 1 d . . . . .
C5 C 0.9740(2) 0.8591(3) 0.22071(10) 0.0207(5) Uani 1 1 d . . . . .
C6 C 1.1146(2) 0.8453(3) 0.22842(10) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.9191(2) 0.9501(3) 0.25403(12) 0.0285(6) Uani 1 1 d . . . . .
H7 H 0.9695 1.0089 0.2813 0.034 Uiso 1 1 calc R . . . .
C8 C 0.7888(2) 0.9586(3) 0.24875(12) 0.0291(6) Uani 1 1 d . . . . .
H8 H 0.7530 1.0233 0.2725 0.035 Uiso 1 1 calc R . . . .
C9 C 0.9527(2) 0.6893(3) 0.13913(11) 0.0277(6) Uani 1 1 d . . . . .
H9 H 1.0406 0.6860 0.1421 0.033 Uiso 1 1 calc R . . . .
C10 C 0.8808(3) 0.6109(3) 0.09783(12) 0.0353(7) Uani 1 1 d . . . . .
H10 H 0.9184 0.5533 0.0723 0.042 Uiso 1 1 calc R . . . .
C11 C 0.7510(3) 0.6155(3) 0.09320(12) 0.0346(7) Uani 1 1 d . . . . .
H11 H 0.7012 0.5599 0.0647 0.042 Uiso 1 1 calc R . . . .
C12 C 0.6951(2) 0.6988(3) 0.12911(11) 0.0271(6) Uani 1 1 d . . . . .
H12 H 0.6070 0.7006 0.1249 0.033 Uiso 1 1 calc R . . . .
C13 C 0.4511(2) 0.8101(3) 0.32666(11) 0.0262(6) Uani 1 1 d . . . . .
H13 H 0.5068 0.7601 0.3068 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3508(2) 0.8792(3) 0.39617(10) 0.0240(5) Uani 1 1 d . . . . .
C15 C 0.3065(2) 0.9543(3) 0.34618(10) 0.0216(5) Uani 1 1 d . . . . .
C16 C 0.2141(2) 1.0588(3) 0.34428(11) 0.0266(6) Uani 1 1 d . . . . .
H16 H 0.1847 1.1115 0.3106 0.032 Uiso 1 1 calc R . . . .
C17 C 0.1671(3) 1.0826(4) 0.39322(12) 0.0377(7) Uani 1 1 d . . . . .
H17 H 0.1046 1.1545 0.3936 0.045 Uiso 1 1 calc R . . . .
C18 C 0.2091(3) 1.0038(4) 0.44242(13) 0.0465(8) Uani 1 1 d . . . . .
H18 H 0.1722 1.0214 0.4750 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3020(3) 0.9014(3) 0.44524(12) 0.0371(7) Uani 1 1 d . . . . .
H19 H 0.3310 0.8490 0.4790 0.044 Uiso 1 1 calc R . . . .
C20 C 0.5269(2) 0.7006(3) 0.42118(11) 0.0262(6) Uani 1 1 d . U . . .
C23 C 0.6792(2) 0.5621(3) 0.50031(11) 0.0272(6) Uani 1 1 d . U . . .
C24 C 0.7440(2) 0.5282(3) 0.60262(10) 0.0260(6) Uani 1 1 d . . . . .
H24 H 0.6792 0.5869 0.6126 0.031 Uiso 1 1 calc R . . . .
C25 C 0.9057(2) 0.3906(3) 0.60812(11) 0.0258(6) Uani 1 1 d . . . . .
C26 C 0.8629(2) 0.4117(3) 0.55042(11) 0.0263(6) Uani 1 1 d . . . . .
C27 C 0.9241(3) 0.3515(3) 0.50917(12) 0.0381(7) Uani 1 1 d . . . . .
H27 H 0.8958 0.3671 0.4700 0.046 Uiso 1 1 calc DR . . . .
C28 C 1.0273(3) 0.2683(4) 0.52803(15) 0.0507(9) Uani 1 1 d . . . . .
H28 H 1.0710 0.2250 0.5011 0.061 Uiso 1 1 calc R . . . .
C29 C 1.0699(3) 0.2454(4) 0.58569(15) 0.0530(9) Uani 1 1 d . . . . .
H29 H 1.1419 0.1875 0.5969 0.064 Uiso 1 1 calc R . . . .
C30 C 1.0095(3) 0.3052(3) 0.62656(13) 0.0398(7) Uani 1 1 d . . . . .
H30 H 1.0377 0.2885 0.6657 0.048 Uiso 1 1 calc R . . . .
C31 C 0.6670(4) 0.5092(5) 0.44632(15) 0.0379(11) Uani 0.890(11) 1 d . U P A 1
H31 H 0.7113 0.4252 0.4377 0.045 Uiso 0.890(11) 1 calc R . P A 1
C31A C 0.708(3) 0.578(3) 0.4412(11) 0.029(6) Uani 0.110(11) 1 d . U P A 2
H31A H 0.7861 0.5430 0.4341 0.035 Uiso 0.110(11) 1 calc DR . P A 2
C32 C 0.5879(5) 0.5825(5) 0.40472(15) 0.0366(11) Uani 0.890(11) 1 d . U P A 1
H32 H 0.5765 0.5519 0.3664 0.044 Uiso 0.890(11) 1 calc R . P A 1
C32A C 0.639(3) 0.633(4) 0.4020(13) 0.032(7) Uani 0.110(11) 1 d . U P A 2
H32A H 0.6531 0.6333 0.3640 0.038 Uiso 0.110(11) 1 calc R . 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 0.0030 0.0020 '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'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O1 Cu1 O3 174.90(8) . .
O1 Cu1 O4 92.70(7) . 2_655
O1 Cu1 N1 90.12(8) . .
O1 Cu1 N4 90.47(8) . .
O1 Cu1 C1 26.62(8) . .
O3 Cu1 O4 91.90(7) . 2_655
O3 Cu1 N1 91.81(8) . .
O3 Cu1 N4 86.94(8) . .
O3 Cu1 C1 148.53(8) . .
O4 Cu1 C1 119.16(7) 2_655 .
N1 Cu1 O4 93.31(8) . 2_655
N1 Cu1 N4 171.68(9) . .
N1 Cu1 C1 91.29(8) . .
N4 Cu1 O4 94.95(8) . 2_655
N4 Cu1 C1 85.55(8) . .
C1 O1 Cu1 109.26(16) . .
C6 O3 Cu1 124.93(15) 1_455 .
C6 O4 Cu1 149.65(16) . 2_645
C13 N1 Cu1 127.52(18) . .
C13 N1 C15 106.3(2) . .
C15 N1 Cu1 126.14(16) . .
C13 N2 C14 106.5(2) . .
C13 N2 C20 126.5(2) . .
C14 N2 C20 126.3(2) . .
C24 N3 C23 123.1(2) . .
C24 N3 C26 106.2(2) . .
C26 N3 C23 130.6(2) . .
C24 N4 Cu1 122.74(18) 4_575 .
C24 N4 C25 105.6(2) 4_575 4_575
C25 N4 Cu1 130.58(16) 4_575 .
C20 N5 N6 120.6(19) . .
C20 N5A N6A 118.8(3) . .
C23 N6 N5 124(2) . .
C23 N6A N5A 119.4(3) . .
O1 C1 Cu1 44.13(11) . .
O1 C1 C2 116.2(2) . .
O2 C1 Cu1 78.91(15) . .
O2 C1 O1 123.0(2) . .
O2 C1 C2 120.8(2) . .
C2 C1 Cu1 160.25(18) . .
C3 C2 C1 122.9(2) . .
C8 C2 C1 118.0(2) . .
C8 C2 C3 119.1(2) . .
C4 C3 C2 119.1(2) . .
C12 C3 C2 123.5(2) . .
C12 C3 C4 117.4(2) . .
C5 C4 C3 119.4(2) . .
C9 C4 C3 119.5(2) . .
C9 C4 C5 121.1(2) . .
C4 C5 C6 119.6(2) . .
C7 C5 C4 119.6(2) . .
C7 C5 C6 120.8(2) . .
O3 C6 C5 113.9(2) 1_655 .
O4 C6 O3 126.3(2) . 1_655
O4 C6 C5 119.8(2) . .
C5 C7 C8 121.0(2) . .
C2 C8 C7 121.6(2) . .
C10 C9 C4 121.1(2) . .
C9 C10 C11 119.7(3) . .
C12 C11 C10 121.0(3) . .
C11 C12 C3 121.3(2) . .
N1 C13 N2 112.6(2) . .
C15 C14 N2 105.3(2) . .
C19 C14 N2 132.8(2) . .
C19 C14 C15 121.9(2) . .
C14 C15 N1 109.2(2) . .
C16 C15 N1 129.7(2) . .
C16 C15 C14 121.1(2) . .
C17 C16 C15 117.0(2) . .
C16 C17 C18 121.5(3) . .
C19 C18 C17 122.2(3) . .
C18 C19 C14 116.2(3) . .
N2 C20 C32A 119.3(12) . .
N5 C20 N2 119.8(10) . .
N5 C20 C32A 120.2(16) . .
N5A C20 N2 113.3(2) . .
N5A C20 C32 124.1(3) . .
C32 C20 N2 122.6(3) . .
N3 C23 C31A 126.6(9) . .
N6 C23 N3 116.3(10) . .
N6 C23 C31A 117.1(13) . .
N6A C23 N3 112.3(2) . .
N6A C23 C31 123.1(3) . .
C31 C23 N3 124.6(3) . .
N4 C24 N3 113.4(2) 4_676 .
C26 C25 N4 109.4(2) . 4_676
C30 C25 N4 129.6(2) . 4_676
C30 C25 C26 121.0(2) . .
C25 C26 N3 105.4(2) . .
C27 C26 N3 132.9(2) . .
C27 C26 C25 121.7(2) . .
C28 C27 C26 116.6(3) . .
C27 C28 C29 122.0(3) . .
C30 C29 C28 121.4(3) . .
C29 C30 C25 117.2(3) . .
C23 C31 C32 117.6(3) . .
C32A C31A C23 124(2) . .
C20 C32 C31 117.0(3) . .
C31A C32A C20 112(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9718(17) .
Cu1 O3 1.9766(17) .
Cu1 O4 2.3673(19) 2_655
Cu1 N1 2.013(2) .
Cu1 N4 2.048(2) .
Cu1 C1 2.674(3) .
O1 C1 1.269(3) .
O2 C1 1.234(3) .
O3 C6 1.281(3) 1_455
O4 Cu1 2.3673(19) 2_645
O4 C6 1.228(3) .
N1 C13 1.306(3) .
N1 C15 1.402(3) .
N2 C13 1.374(3) .
N2 C14 1.408(3) .
N2 C20 1.419(3) .
N3 C23 1.423(3) .
N3 C24 1.373(3) .
N3 C26 1.401(3) .
N4 C24 1.301(3) 4_575
N4 C25 1.404(3) 4_575
N5 N6 1.35(3) .
N5 C20 1.25(2) .
N5A N6A 1.338(4) .
N5A C20 1.331(4) .
N6 C23 1.17(2) .
N6A C23 1.335(4) .
C1 C2 1.517(3) .
C2 C3 1.431(3) .
C2 C8 1.372(3) .
C3 C4 1.431(3) .
C3 C12 1.422(3) .
C4 C5 1.430(3) .
C4 C9 1.419(3) .
C5 C6 1.520(3) .
C5 C7 1.360(4) .
C6 O3 1.281(3) 1_655
C7 C8 1.409(4) .
C9 C10 1.364(4) .
C10 C11 1.403(4) .
C11 C12 1.367(4) .
C14 C15 1.398(3) .
C14 C19 1.384(4) .
C15 C16 1.386(4) .
C16 C17 1.373(4) .
C17 C18 1.396(4) .
C18 C19 1.376(4) .
C20 C32 1.363(4) .
C20 C32A 1.51(3) .
C23 C31 1.368(4) .
C23 C31A 1.51(3) .
C24 N4 1.301(3) 4_676
C25 N4 1.404(3) 4_676
C25 C26 1.399(4) .
C25 C30 1.389(4) .
C26 C27 1.394(4) .
C27 C28 1.374(4) .
C28 C29 1.401(5) .
C29 C30 1.381(4) .
C31 C32 1.382(5) .
C31A C32A 1.22(3) .
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
Cu1 O1 C1 O2 -3.8(3) . . . .
Cu1 O1 C1 C2 178.41(16) . . . .
Cu1 O4 C6 O3 -173.8(2) 2_645 . . 1_655
Cu1 O4 C6 C5 5.9(5) 2_645 . . .
Cu1 N1 C13 N2 178.20(17) . . . .
Cu1 N1 C15 C14 -177.91(17) . . . .
Cu1 N1 C15 C16 -0.3(4) . . . .
Cu1 C1 C2 C3 -152.3(4) . . . .
Cu1 C1 C2 C8 30.1(6) . . . .
O1 C1 C2 C3 -155.5(2) . . . .
O1 C1 C2 C8 26.8(3) . . . .
O2 C1 C2 C3 26.6(4) . . . .
O2 C1 C2 C8 -151.0(3) . . . .
N1 C15 C16 C17 -178.5(3) . . . .
N2 C14 C15 N1 -1.1(3) . . . .
N2 C14 C15 C16 -178.9(2) . . . .
N2 C14 C19 C18 -179.6(3) . . . .
N2 C20 C32 C31 179.5(3) . . . .
N2 C20 C32A C31A 172(2) . . . .
N3 C23 C31 C32 -179.2(3) . . . .
N3 C23 C31A C32A -179(2) . . . .
N3 C26 C27 C28 179.7(3) . . . .
N4 C25 C26 N3 -0.4(3) 4_676 . . .
N4 C25 C26 C27 178.5(3) 4_676 . . .
N4 C25 C30 C29 -178.8(3) 4_676 . . .
N5 N6 C23 N3 179.1(17) . . . .
N5 N6 C23 C31A -1(3) . . . .
N5 C20 C32A C31A -17(3) . . . .
N5A N6A C23 N3 179.9(3) . . . .
N5A N6A C23 C31 -1.3(6) . . . .
N5A C20 C32 C31 -1.2(6) . . . .
N6 N5 C20 N2 -170.6(16) . . . .
N6 N5 C20 C32A 19(3) . . . .
N6 C23 C31A C32A 1(3) . . . .
N6A N5A C20 N2 -178.5(3) . . . .
N6A N5A C20 C32 2.1(6) . . . .
N6A C23 C31 C32 2.2(6) . . . .
C1 C2 C3 C4 -175.6(2) . . . .
C1 C2 C3 C12 5.9(4) . . . .
C1 C2 C8 C7 175.0(3) . . . .
C2 C3 C4 C5 1.1(3) . . . .
C2 C3 C4 C9 -177.2(2) . . . .
C2 C3 C12 C11 177.9(3) . . . .
C3 C2 C8 C7 -2.7(4) . . . .
C3 C4 C5 C6 176.6(2) . . . .
C3 C4 C5 C7 -3.6(4) . . . .
C3 C4 C9 C10 -1.2(4) . . . .
C4 C3 C12 C11 -0.6(4) . . . .
C4 C5 C6 O3 110.8(3) . . . 1_655
C4 C5 C6 O4 -69.0(3) . . . .
C4 C5 C7 C8 3.0(4) . . . .
C4 C9 C10 C11 0.1(4) . . . .
C5 C4 C9 C10 -179.4(3) . . . .
C5 C7 C8 C2 0.2(4) . . . .
C6 C5 C7 C8 -177.2(2) . . . .
C7 C5 C6 O3 -69.0(3) . . . 1_655
C7 C5 C6 O4 111.3(3) . . . .
C8 C2 C3 C4 2.0(4) . . . .
C8 C2 C3 C12 -176.4(3) . . . .
C9 C4 C5 C6 -5.2(4) . . . .
C9 C4 C5 C7 174.6(2) . . . .
C9 C10 C11 C12 0.7(4) . . . .
C10 C11 C12 C3 -0.4(4) . . . .
C12 C3 C4 C5 179.7(2) . . . .
C12 C3 C4 C9 1.4(4) . . . .
C13 N1 C15 C14 1.3(3) . . . .
C13 N1 C15 C16 178.9(3) . . . .
C13 N2 C14 C15 0.5(3) . . . .
C13 N2 C14 C19 179.0(3) . . . .
C13 N2 C20 N5 -168(2) . . . .
C13 N2 C20 N5A 149.7(4) . . . .
C13 N2 C20 C32 -30.9(5) . . . .
C13 N2 C20 C32A 3.0(18) . . . .
C14 N2 C13 N1 0.3(3) . . . .
C14 N2 C20 N5 23(2) . . . .
C14 N2 C20 N5A -19.7(5) . . . .
C14 N2 C20 C32 159.7(4) . . . .
C14 N2 C20 C32A -166.4(18) . . . .
C14 C15 C16 C17 -1.2(4) . . . .
C15 N1 C13 N2 -1.0(3) . . . .
C15 C14 C19 C18 -1.3(4) . . . .
C15 C16 C17 C18 -1.0(5) . . . .
C16 C17 C18 C19 2.1(5) . . . .
C17 C18 C19 C14 -0.9(5) . . . .
C19 C14 C15 N1 -179.8(3) . . . .
C19 C14 C15 C16 2.4(4) . . . .
C20 N2 C13 N1 -170.7(2) . . . .
C20 N2 C14 C15 171.6(2) . . . .
C20 N2 C14 C19 -9.9(5) . . . .
C20 N5 N6 C23 -9(3) . . . .
C20 N5A N6A C23 -0.8(6) . . . .
C23 N3 C24 N4 -177.3(2) . . . 4_676
C23 N3 C26 C25 177.2(3) . . . .
C23 N3 C26 C27 -1.6(5) . . . .
C23 C31 C32 C20 -0.9(6) . . . .
C23 C31A C32A C20 7(4) . . . .
C24 N3 C23 N6 -20.6(16) . . . .
C24 N3 C23 N6A 17.3(5) . . . .
C24 N3 C23 C31 -161.4(4) . . . .
C24 N3 C23 C31A 159.4(17) . . . .
C24 N3 C26 C25 0.4(3) . . . .
C24 N3 C26 C27 -178.4(3) . . . .
C25 C26 C27 C28 1.1(5) . . . .
C26 N3 C23 N6 163.1(16) . . . .
C26 N3 C23 N6A -159.0(4) . . . .
C26 N3 C23 C31 22.3(5) . . . .
C26 N3 C23 C31A -16.9(17) . . . .
C26 N3 C24 N4 -0.3(3) . . . 4_676
C26 C25 C30 C29 1.6(5) . . . .
C26 C27 C28 C29 -0.4(5) . . . .
C27 C28 C29 C30 0.3(6) . . . .
C28 C29 C30 C25 -0.9(5) . . . .
C30 C25 C26 N3 179.3(3) . . . .
C30 C25 C26 C27 -1.8(4) . . . .
