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#$Date: 2022-10-25 11:23:19 +0300 (Tue, 25 Oct 2022) $
#$Revision: 278769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105968.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_8105968
loop_
_publ_author_name
'Wang, Daguang'
'Li, Wei'
'Sun, Yabin'
_publ_section_title
;
 Crystal structure of
 poly[(μ2-9H-carbazole-3,6-dicarboxylate-κ4O1,O2:O3,O4)(μ2-1,3-di(pyridin-4-yl)propane-κ2N:N′)cadmium(II)]monohydrate,
 C27H23N3O5Cd
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1169
_journal_page_last               1171
_journal_paper_doi               10.1515/ncrs-2019-0307
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C27 H23 Cd N3 O5'
_chemical_formula_weight         581.88
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.6530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6161(7)
_cell_length_b                   16.5427(11)
_cell_length_c                   15.8900(11)
_cell_measurement_reflns_used    5948
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.8
_cell_volume                     2434.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART [1]'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [3]'
_computing_structure_solution    'SHELXTL [2]'
_diffrn_ambient_temperature      152(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_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  0.0274
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15410
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         1.813
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.8202
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       Block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5948
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0327
_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)+(0.0403P)²+0.6086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4588
_reflns_number_total             5948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0307_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105968
_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.
;
_shelx_estimated_absorpt_t_min   0.792
_shelx_estimated_absorpt_t_max   0.820
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7966(3) 0.19533(17) 0.84541(16) 0.0356(6) Uani 1 1 d . . . . .
C2 C 0.7232(3) 0.21621(16) 0.91397(15) 0.0322(5) Uani 1 1 d . . . . .
C3 C 0.7654(3) 0.17707(16) 0.99529(16) 0.0353(6) Uani 1 1 d . . . . .
H3A H 0.8367 0.1359 1.0042 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7064(3) 0.19660(16) 1.06251(16) 0.0363(6) Uani 1 1 d . . . . .
H4 H 0.7342 0.1688 1.1168 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6051(3) 0.25817(15) 1.04818(16) 0.0321(5) Uani 1 1 d . . . . .
C6 C 0.5566(3) 0.29717(15) 0.96594(15) 0.0313(5) Uani 1 1 d . . . . .
C7 C 0.6174(3) 0.27528(16) 0.89904(15) 0.0335(6) Uani 1 1 d . . . . .
H7 H 0.5865 0.3007 0.8435 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4555(3) 0.35887(15) 0.97601(15) 0.0316(5) Uani 1 1 d . . . . .
C9 C 0.4500(3) 0.35468(15) 1.06382(16) 0.0332(5) Uani 1 1 d . . . . .
C10 C 0.3666(3) 0.40879(17) 1.09639(17) 0.0411(6) Uani 1 1 d . . . . .
H10 H 0.3627 0.4057 1.1554 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2899(3) 0.46693(17) 1.04088(17) 0.0412(6) Uani 1 1 d . . . . .
H11 H 0.2330 0.5045 1.0623 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2937(3) 0.47196(16) 0.95339(16) 0.0345(6) Uani 1 1 d . . . . .
C13 C 0.3767(3) 0.41797(15) 0.92107(16) 0.0336(6) Uani 1 1 d . . . . .
H13 H 0.3799 0.4213 0.8619 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2094(3) 0.53496(16) 0.89399(18) 0.0382(6) Uani 1 1 d . . . . .
C15 C 1.1725(3) 0.00172(17) 0.74655(18) 0.0400(6) Uani 1 1 d . . . . .
H15 H 1.0923 -0.0266 0.7106 0.048 Uiso 1 1 calc R U . . .
C16 C 1.3061(3) -0.03501(18) 0.76672(18) 0.0453(7) Uani 1 1 d . . . . .
H16 H 1.3161 -0.0878 0.7455 0.054 Uiso 1 1 calc R U . . .
C17 C 1.4255(3) 0.00490(19) 0.81776(18) 0.0446(7) Uani 1 1 d . . . . .
C18 C 1.4014(3) 0.0803(2) 0.84946(19) 0.0500(7) Uani 1 1 d . . . . .
H18 H 1.4793 0.1094 0.8867 0.060 Uiso 1 1 calc R U . . .
C19 C 1.2642(3) 0.11322(19) 0.82678(19) 0.0460(7) Uani 1 1 d . . . . .
H19 H 1.2504 0.1651 0.8489 0.055 Uiso 1 1 calc R U . . .
C20 C 1.5780(4) -0.0280(2) 0.8365(2) 0.0670(10) Uani 1 1 d . . . . .
H20A H 1.5762 -0.0783 0.8025 0.080 Uiso 1 1 calc R U . . .
H20B H 1.6386 0.0117 0.8160 0.080 Uiso 1 1 calc R U . . .
C21 C 1.6462(3) -0.0457(2) 0.9305(2) 0.0550(8) Uani 1 1 d . . . . .
H21A H 1.6032 -0.0956 0.9471 0.066 Uiso 1 1 calc R U . . .
H21B H 1.6251 -0.0008 0.9665 0.066 Uiso 1 1 calc R U . . .
C22 C 1.8097(3) -0.0565(2) 0.9504(2) 0.0545(8) Uani 1 1 d . . . . .
H22A H 1.8524 -0.0058 0.9354 0.065 Uiso 1 1 calc R U . . .
H22B H 1.8495 -0.0656 1.0140 0.065 Uiso 1 1 calc R U . . .
C23 C 1.8552(3) -0.12518(17) 0.90210(19) 0.0413(7) Uani 1 1 d . . . . .
C24 C 1.9012(3) -0.11294(19) 0.8285(2) 0.0519(8) Uani 1 1 d . . . . .
H24 H 1.8994 -0.0600 0.8050 0.062 Uiso 1 1 calc R U . . .
C25 C 1.9500(3) -0.17694(19) 0.7883(2) 0.0469(7) Uani 1 1 d . . . . .
H25 H 1.9812 -0.1668 0.7374 0.056 Uiso 1 1 calc R U . . .
C26 C 1.9054(3) -0.26502(18) 0.8883(2) 0.0462(7) Uani 1 1 d . . . . .
H26 H 1.9045 -0.3187 0.9094 0.055 Uiso 1 1 calc R U . . .
C27 C 1.8555(3) -0.20385(18) 0.93116(19) 0.0466(7) Uani 1 1 d . . . . .
H27 H 1.8213 -0.2157 0.9806 0.056 Uiso 1 1 calc R U . . .
N1 N 1.1504(2) 0.07537(14) 0.77522(14) 0.0384(5) Uani 1 1 d . . . . .
N2 N 1.9549(2) -0.25264(14) 0.81869(15) 0.0386(5) Uani 1 1 d . . . . .
N3 N 0.5363(2) 0.29235(13) 1.10510(13) 0.0359(5) Uani 1 1 d . . . . .
H3 H 0.5461 0.2767 1.1593 0.043 Uiso 1 1 calc R U . . .
O1 O 0.9035(2) 0.14850(13) 0.86485(13) 0.0518(5) Uani 1 1 d . . . . .
O2 O 0.75157(19) 0.22488(12) 0.76958(11) 0.0425(5) Uani 1 1 d . . . . .
O3 O 0.2180(2) 0.53754(12) 0.81603(12) 0.0494(5) Uani 1 1 d . . . . .
O4 O 0.1318(2) 0.58407(13) 0.92068(13) 0.0552(6) Uani 1 1 d . . . . .
OW1 O 0.0378(4) 0.6251(2) 1.0814(2) 0.0981(10) Uani 1 1 d D . . . .
Cd1 Cd 0.93072(2) 0.14287(2) 0.72699(2) 0.03374(7) Uani 1 1 d . . . . .
H1A H 0.113(2) 0.6379(17) 1.0609(19) 0.051 Uiso 1 1 d D U . . .
H2A H -0.001(3) 0.5898(16) 1.0401(17) 0.051 Uiso 1 1 d D 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'
Cd Cd -0.8075 1.2024 '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 C1 O2 121.3(2) . .
O1 C1 C2 118.7(2) . .
O2 C1 C2 120.0(2) . .
O1 C1 Cd1 57.29(13) . .
O2 C1 Cd1 64.17(13) . .
C2 C1 Cd1 174.5(2) . .
C7 C2 C3 120.0(2) . .
C7 C2 C1 120.6(2) . .
C3 C2 C1 119.3(2) . .
C4 C3 C2 121.9(2) . .
C4 C3 H3A 119.0 . .
C2 C3 H3A 119.0 . .
C3 C4 C5 117.6(2) . .
C3 C4 H4 121.2 . .
C5 C4 H4 121.2 . .
N3 C5 C4 129.4(2) . .
N3 C5 C6 108.7(2) . .
C4 C5 C6 121.9(2) . .
C7 C6 C5 118.9(2) . .
C7 C6 C8 134.5(2) . .
C5 C6 C8 106.4(2) . .
C2 C7 C6 119.6(2) . .
C2 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C13 C8 C9 119.7(2) . .
C13 C8 C6 134.0(2) . .
C9 C8 C6 106.2(2) . .
N3 C9 C10 129.8(2) . .
N3 C9 C8 109.3(2) . .
C10 C9 C8 121.0(2) . .
C11 C10 C9 118.3(2) . .
C11 C10 H10 120.9 . .
C9 C10 H10 120.9 . .
C10 C11 C12 121.6(2) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C13 C12 C11 120.0(2) . .
C13 C12 C14 119.0(2) . .
C11 C12 C14 120.9(2) . .
C12 C13 C8 119.4(2) . .
C12 C13 H13 120.3 . .
C8 C13 H13 120.3 . .
O4 C14 O3 120.8(3) . .
O4 C14 C12 120.7(2) . .
O3 C14 C12 118.4(2) . .
O4 C14 Cd1 65.41(15) . 2_656
O3 C14 Cd1 55.43(13) . 2_656
C12 C14 Cd1 173.85(19) . 2_656
N1 C15 C16 123.1(3) . .
N1 C15 H15 118.5 . .
C16 C15 H15 118.5 . .
C15 C16 C17 120.0(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 116.7(3) . .
C16 C17 C20 123.4(3) . .
C18 C17 C20 119.9(3) . .
C19 C18 C17 120.0(3) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
N1 C19 C18 122.9(3) . .
N1 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
C21 C20 C17 114.1(3) . .
C21 C20 H20A 108.7 . .
C17 C20 H20A 108.7 . .
C21 C20 H20B 108.7 . .
C17 C20 H20B 108.7 . .
H20A C20 H20B 107.6 . .
C20 C21 C22 112.4(3) . .
C20 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
C20 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
H21A C21 H21B 107.9 . .
C23 C22 C21 114.1(3) . .
C23 C22 H22A 108.7 . .
C21 C22 H22A 108.7 . .
C23 C22 H22B 108.7 . .
C21 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
C24 C23 C27 116.9(3) . .
C24 C23 C22 122.0(3) . .
C27 C23 C22 121.1(3) . .
C23 C24 C25 120.6(3) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
N2 C25 C24 122.2(3) . .
N2 C25 H25 118.9 . .
C24 C25 H25 118.9 . .
N2 C26 C27 123.2(3) . .
N2 C26 H26 118.4 . .
C27 C26 H26 118.4 . .
C26 C27 C23 119.8(3) . .
C26 C27 H27 120.1 . .
C23 C27 H27 120.1 . .
C19 N1 C15 117.2(2) . .
C19 N1 Cd1 119.90(19) . .
C15 N1 Cd1 122.54(18) . .
C26 N2 C25 117.2(2) . .
C26 N2 Cd1 117.42(18) . 2_846
C25 N2 Cd1 124.74(19) . 2_846
C9 N3 C5 109.2(2) . .
C9 N3 H3 125.4 . .
C5 N3 H3 125.4 . .
C1 O1 Cd1 95.02(16) . .
C1 O2 Cd1 87.90(15) . .
C14 O3 Cd1 96.89(16) . 2_656
C14 O4 Cd1 87.02(16) . 2_656
H1A OW1 H2A 96(2) . .
O3 Cd1 N2 144.97(8) 2_646 2_856
O3 Cd1 O1 95.50(8) 2_646 .
N2 Cd1 O1 117.88(8) 2_856 .
O3 Cd1 N1 100.09(8) 2_646 .
N2 Cd1 N1 89.76(8) 2_856 .
O1 Cd1 N1 91.85(7) . .
O3 Cd1 O2 94.41(7) 2_646 .
N2 Cd1 O2 96.02(7) 2_856 .
O1 Cd1 O2 55.58(6) . .
N1 Cd1 O2 145.59(7) . .
O3 Cd1 O4 55.26(7) 2_646 2_646
N2 Cd1 O4 90.62(7) 2_856 2_646
O1 Cd1 O4 150.68(8) . 2_646
N1 Cd1 O4 95.21(8) . 2_646
O2 Cd1 O4 118.53(7) . 2_646
O3 Cd1 C1 94.42(8) 2_646 .
N2 Cd1 C1 110.01(8) 2_856 .
O1 Cd1 C1 27.70(7) . .
N1 Cd1 C1 119.14(8) . .
O2 Cd1 C1 27.93(7) . .
O4 Cd1 C1 138.88(7) 2_646 .
O3 Cd1 C14 27.68(7) 2_646 2_646
N2 Cd1 C14 117.85(8) 2_856 2_646
O1 Cd1 C14 123.15(8) . 2_646
N1 Cd1 C14 98.71(8) . 2_646
O2 Cd1 C14 108.19(7) . 2_646
O4 Cd1 C14 27.58(7) 2_646 2_646
C1 Cd1 C14 117.94(8) . 2_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.258(3) .
C1 O2 1.264(3) .
C1 C2 1.490(3) .
C1 Cd1 2.696(2) .
C2 C7 1.384(3) .
C2 C3 1.404(3) .
C3 C4 1.376(3) .
C3 H3A 0.9500 .
C4 C5 1.385(3) .
C4 H4 0.9500 .
C5 N3 1.378(3) .
C5 C6 1.419(3) .
C6 C7 1.393(3) .
C6 C8 1.448(3) .
C7 H7 0.9500 .
C8 C13 1.391(3) .
C8 C9 1.412(3) .
C9 N3 1.374(3) .
C9 C10 1.392(4) .
C10 C11 1.377(4) .
C10 H10 0.9500 .
C11 C12 1.403(3) .
C11 H11 0.9500 .
C12 C13 1.386(3) .
C12 C14 1.490(4) .
C13 H13 0.9500 .
C14 O4 1.253(3) .
C14 O3 1.264(3) .
C14 Cd1 2.702(3) 2_656
C15 N1 1.338(3) .
C15 C16 1.379(4) .
C15 H15 0.9500 .
C16 C17 1.382(4) .
C16 H16 0.9500 .
C17 C18 1.389(4) .
C17 C20 1.516(4) .
C18 C19 1.382(4) .
C18 H18 0.9500 .
C19 N1 1.333(3) .
C19 H19 0.9500 .
C20 C21 1.489(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.528(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.501(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.372(4) .
C23 C27 1.381(4) .
C24 C25 1.383(4) .
C24 H24 0.9500 .
C25 N2 1.338(4) .
C25 H25 0.9500 .
C26 N2 1.333(3) .
C26 C27 1.376(4) .
C26 H26 0.9500 .
C27 H27 0.9500 .
N1 Cd1 2.329(2) .
N2 Cd1 2.270(2) 2_846
N3 H3 0.8800 .
O1 Cd1 2.2769(19) .
O2 Cd1 2.4281(18) .
O3 Cd1 2.2410(19) 2_656
O4 Cd1 2.460(2) 2_656
OW1 H1A 0.897(17) .
OW1 H2A 0.883(17) .
Cd1 O3 2.2410(19) 2_646
Cd1 N2 2.271(2) 2_856
Cd1 O4 2.460(2) 2_646
Cd1 C14 2.702(3) 2_646
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
N3 H3 O2 0.88 2.26 2.877(3) 127.1 4_566
OW1 H1A O4 0.897(17) 2.45(3) 3.007(4) 121(2) .
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
O1 C1 C2 C7 171.6(2) . . . .
O2 C1 C2 C7 -8.0(4) . . . .
O1 C1 C2 C3 -6.4(4) . . . .
O2 C1 C2 C3 173.9(2) . . . .
C7 C2 C3 C4 -1.3(4) . . . .
C1 C2 C3 C4 176.8(2) . . . .
C2 C3 C4 C5 -1.5(4) . . . .
C3 C4 C5 N3 -176.0(3) . . . .
C3 C4 C5 C6 3.5(4) . . . .
N3 C5 C6 C7 176.7(2) . . . .
C4 C5 C6 C7 -2.9(4) . . . .
N3 C5 C6 C8 1.1(3) . . . .
C4 C5 C6 C8 -178.5(2) . . . .
C3 C2 C7 C6 1.9(4) . . . .
C1 C2 C7 C6 -176.1(2) . . . .
C5 C6 C7 C2 0.1(4) . . . .
C8 C6 C7 C2 174.1(3) . . . .
C7 C6 C8 C13 2.8(5) . . . .
C5 C6 C8 C13 177.3(3) . . . .
C7 C6 C8 C9 -173.7(3) . . . .
C5 C6 C8 C9 0.9(3) . . . .
C13 C8 C9 N3 -179.7(2) . . . .
C6 C8 C9 N3 -2.6(3) . . . .
C13 C8 C9 C10 0.1(4) . . . .
C6 C8 C9 C10 177.2(2) . . . .
N3 C9 C10 C11 179.4(3) . . . .
C8 C9 C10 C11 -0.3(4) . . . .
C9 C10 C11 C12 0.5(4) . . . .
C10 C11 C12 C13 -0.4(4) . . . .
C10 C11 C12 C14 179.7(3) . . . .
C11 C12 C13 C8 0.2(4) . . . .
C14 C12 C13 C8 -179.9(2) . . . .
C9 C8 C13 C12 -0.1(4) . . . .
C6 C8 C13 C12 -176.2(3) . . . .
C13 C12 C14 O4 179.1(3) . . . .
C11 C12 C14 O4 -1.0(4) . . . .
C13 C12 C14 O3 -0.8(4) . . . .
C11 C12 C14 O3 179.1(3) . . . .
N1 C15 C16 C17 -1.0(4) . . . .
C15 C16 C17 C18 2.7(4) . . . .
C15 C16 C17 C20 -174.6(3) . . . .
C16 C17 C18 C19 -2.5(4) . . . .
C20 C17 C18 C19 174.9(3) . . . .
C17 C18 C19 N1 0.4(5) . . . .
C16 C17 C20 C21 -116.6(4) . . . .
C18 C17 C20 C21 66.2(4) . . . .
C17 C20 C21 C22 -164.5(3) . . . .
C20 C21 C22 C23 -61.0(4) . . . .
C21 C22 C23 C24 100.4(4) . . . .
C21 C22 C23 C27 -81.0(4) . . . .
C27 C23 C24 C25 -2.3(4) . . . .
C22 C23 C24 C25 176.4(3) . . . .
C23 C24 C25 N2 -0.1(5) . . . .
N2 C26 C27 C23 0.1(5) . . . .
C24 C23 C27 C26 2.3(4) . . . .
C22 C23 C27 C26 -176.4(3) . . . .
C18 C19 N1 C15 1.4(4) . . . .
C18 C19 N1 Cd1 -172.2(2) . . . .
C16 C15 N1 C19 -1.1(4) . . . .
C16 C15 N1 Cd1 172.3(2) . . . .
C27 C26 N2 C25 -2.4(4) . . . .
C27 C26 N2 Cd1 169.1(2) . . . 2_846
C24 C25 N2 C26 2.4(4) . . . .
C24 C25 N2 Cd1 -168.5(2) . . . 2_846
C10 C9 N3 C5 -176.4(3) . . . .
C8 C9 N3 C5 3.4(3) . . . .
C4 C5 N3 C9 176.8(3) . . . .
C6 C5 N3 C9 -2.8(3) . . . .
O2 C1 O1 Cd1 -4.7(3) . . . .
C2 C1 O1 Cd1 175.6(2) . . . .
O1 C1 O2 Cd1 4.4(3) . . . .
C2 C1 O2 Cd1 -175.9(2) . . . .
O4 C14 O3 Cd1 0.3(3) . . . 2_656
C12 C14 O3 Cd1 -179.8(2) . . . 2_656
O3 C14 O4 Cd1 -0.3(3) . . . 2_656
C12 C14 O4 Cd1 179.8(2) . . . 2_656
