#------------------------------------------------------------------------------
#$Date: 2018-01-24 07:48:16 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/00/7230007.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_7230007
loop_
_publ_author_name
'Liu, Siyu'
'Guo, Mingming'
'Guo, Huadong'
'Sun, Yingying'
'Guo, Xianmin'
'Sun, Shaowen'
'Alexandrov, Eugeny V.'
_publ_section_title
;
 Structural diversity of six metal--organic frameworks from a rigid
 bisimidazole ligand and their adsorption of organic dyes
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4039
_journal_paper_doi               10.1039/C7RA11754J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C62 H47 Cd2 N9 O10'
_chemical_formula_sum            'C62 H47 Cd2 N9 O10'
_chemical_formula_weight         1302.89
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-27 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.6130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0150(10)
_cell_length_b                   12.2707(6)
_cell_length_c                   21.9979(15)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.99
_cell_volume                     5358.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19336
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+10.0018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                5826
_reflns_number_total             6646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra11754j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7230007
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.32124(10) 0.29691(17) 0.84066(10) 0.0194(4) Uani 1 1 d .
H1 H 0.3202 0.3615 0.8181 0.023 Uiso 1 1 calc R
C2 C 0.29812(11) 0.13541(18) 0.86359(11) 0.0244(4) Uani 1 1 d .
H2 H 0.2776 0.0677 0.8591 0.029 Uiso 1 1 calc R
C3 C 0.35083(11) 0.17223(18) 0.91987(11) 0.0240(4) Uani 1 1 d .
H3 H 0.3727 0.1352 0.9605 0.029 Uiso 1 1 calc R
C4 C 0.41795(10) 0.34634(17) 0.94787(10) 0.0179(4) Uani 1 1 d .
C5 C 0.42211(10) 0.45053(17) 0.92768(10) 0.0208(4) Uani 1 1 d .
H5 H 0.3895 0.4760 0.8867 0.025 Uiso 1 1 calc R
C6 C 0.47559(10) 0.51963(17) 0.96870(10) 0.0189(4) Uani 1 1 d .
C7 C 0.48239(12) 0.62675(19) 0.94883(11) 0.0289(5) Uani 1 1 d .
H7 H 0.4509 0.6530 0.9076 0.035 Uiso 1 1 calc R
C8 C 0.46564(12) 0.30755(19) 1.01088(11) 0.0270(5) Uani 1 1 d .
H8 H 0.4617 0.2375 1.0249 0.032 Uiso 1 1 calc R
C9 C 0.19357(12) 0.19442(19) 0.57201(11) 0.0259(5) Uani 1 1 d .
H9 H 0.1724 0.2610 0.5564 0.031 Uiso 1 1 calc R
C10 C 0.20519(12) 0.11832(19) 0.53407(11) 0.0278(5) Uani 1 1 d .
H10 H 0.1936 0.1226 0.4882 0.033 Uiso 1 1 calc R
C11 C 0.24432(10) 0.06043(17) 0.63891(10) 0.0190(4) Uani 1 1 d .
H11 H 0.2645 0.0169 0.6771 0.023 Uiso 1 1 calc R
C12 C 0.25188(11) -0.07209(18) 0.55722(10) 0.0215(4) Uani 1 1 d .
C13 C 0.20957(11) -0.11456(18) 0.49568(10) 0.0215(4) Uani 1 1 d .
H13 H 0.1728 -0.0743 0.4663 0.026 Uiso 1 1 calc R
C14 C 0.22194(11) -0.21945(18) 0.47707(10) 0.0213(4) Uani 1 1 d .
C15 C 0.17940(12) -0.26692(19) 0.41392(11) 0.0258(5) Uani 1 1 d .
H15 H 0.1425 -0.2280 0.3837 0.031 Uiso 1 1 calc R
C16 C 0.30813(11) -0.13123(19) 0.60306(11) 0.0260(5) Uani 1 1 d .
H16 H 0.3364 -0.1010 0.6445 0.031 Uiso 1 1 calc R
C17 C 0.11648(10) 0.40657(17) 0.67717(10) 0.0190(4) Uani 1 1 d .
C18 C 0.06799(10) 0.49937(16) 0.65394(10) 0.0187(4) Uani 1 1 d .
C19 C 0.07232(11) 0.58606(18) 0.69615(11) 0.0244(4) Uani 1 1 d .
H19 H 0.1063 0.5867 0.7399 0.029 Uiso 1 1 calc R
C20 C 0.02654(12) 0.6722(2) 0.67399(11) 0.0279(5) Uani 1 1 d .
H20 H 0.0297 0.7299 0.7026 0.033 Uiso 1 1 calc R
C21 C -0.02387(11) 0.67023(19) 0.60840(11) 0.0254(5) Uani 1 1 d .
C22 C -0.02890(12) 0.5846(2) 0.56529(11) 0.0274(5) Uani 1 1 d .
H22 H -0.0627 0.5842 0.5214 0.033 Uiso 1 1 calc R
C23 C 0.01680(11) 0.49998(19) 0.58832(11) 0.0241(4) Uani 1 1 d .
H23 H 0.0134 0.4423 0.5596 0.029 Uiso 1 1 calc R
C24 C -0.08249(12) 0.8217(2) 0.62479(11) 0.0284(5) Uani 1 1 d .
C25 C -0.05339(12) 0.9237(2) 0.63754(13) 0.0332(5) Uani 1 1 d .
H25 H -0.0228 0.9433 0.6206 0.040 Uiso 1 1 calc R
C26 C -0.07029(12) 0.9970(2) 0.67596(12) 0.0278(5) Uani 1 1 d .
H26 H -0.0511 1.0661 0.6847 0.033 Uiso 1 1 calc R
C27 C -0.11565(10) 0.96708(17) 0.70116(10) 0.0201(4) Uani 1 1 d .
C28 C -0.14413(12) 0.86348(19) 0.68765(11) 0.0251(4) Uani 1 1 d .
H28 H -0.1746 0.8433 0.7045 0.030 Uiso 1 1 calc R
C29 C -0.12755(13) 0.78995(19) 0.64925(12) 0.0291(5) Uani 1 1 d .
H29 H -0.1465 0.7207 0.6403 0.035 Uiso 1 1 calc R
C30 C -0.13601(10) 1.04739(18) 0.74066(10) 0.0210(4) Uani 1 1 d .
C31 C 0.0076(2) 0.2670(4) 0.8123(3) 0.0873(14) Uani 1 1 d .
H31A H 0.0120 0.3159 0.8480 0.131 Uiso 1 1 calc R
H31B H 0.0470 0.2219 0.8267 0.131 Uiso 1 1 calc R
H31C H -0.0314 0.2219 0.8010 0.131 Uiso 1 1 calc R
N1 N 0.27975(9) 0.21439(14) 0.81409(9) 0.0197(3) Uani 1 1 d .
N2 N 0.36553(8) 0.27519(14) 0.90503(9) 0.0177(3) Uani 1 1 d .
N3 N 0.21813(9) 0.15764(15) 0.63791(9) 0.0206(4) Uani 1 1 d .
N4 N 0.23779(9) 0.03263(15) 0.57666(8) 0.0212(4) Uani 1 1 d .
N5 N 0.0000 0.3330(6) 0.7500 0.128(3) Uani 1 2 d S
H5A H 0.0000 0.4031 0.7500 0.153 Uiso 1 2 calc SR
O1 O 0.16062(8) 0.40266(12) 0.73726(7) 0.0235(3) Uani 1 1 d .
O2 O 0.11091(9) 0.33220(13) 0.63518(8) 0.0290(4) Uani 1 1 d .
O3 O -0.11283(8) 1.14335(13) 0.74774(9) 0.0290(4) Uani 1 1 d .
O4 O -0.17676(8) 1.01814(13) 0.76306(8) 0.0256(3) Uani 1 1 d .
O5 O -0.07055(10) 0.75239(17) 0.58089(8) 0.0395(5) Uani 1 1 d .
Cd1 Cd 0.186564(7) 0.219628(11) 0.716673(7) 0.01691(5) Uani 1 1 d .
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
N1 C1 N2 111.11(18) . .
N1 C1 H1 124.4 . .
N2 C1 H1 124.4 . .
C3 C2 N1 109.21(19) . .
C3 C2 H2 125.4 . .
N1 C2 H2 125.4 . .
C2 C3 N2 106.56(18) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
C5 C4 C8 120.52(19) . .
C5 C4 N2 120.30(18) . .
C8 C4 N2 119.17(19) . .
C4 C5 C6 120.44(18) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 122.04(18) . .
C7 C6 C6 118.7(2) . 5_667
C5 C6 C6 119.3(2) . 5_667
C8 C7 C6 121.3(2) 5_667 .
C8 C7 H7 119.4 5_667 .
C6 C7 H7 119.4 . .
C7 C8 C4 119.8(2) 5_667 .
C7 C8 H8 120.1 5_667 .
C4 C8 H8 120.1 . .
C10 C9 N3 109.23(19) . .
C10 C9 H9 125.4 . .
N3 C9 H9 125.4 . .
C9 C10 N4 106.78(19) . .
C9 C10 H10 126.6 . .
N4 C10 H10 126.6 . .
N3 C11 N4 110.80(18) . .
N3 C11 H11 124.6 . .
N4 C11 H11 124.6 . .
C13 C12 C16 121.4(2) . .
C13 C12 N4 119.61(19) . .
C16 C12 N4 118.97(19) . .
C12 C13 C14 119.91(19) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C15 121.90(19) . .
C13 C14 C14 119.4(2) . 7_546
C15 C14 C14 118.7(2) . 7_546
C16 C15 C14 121.1(2) 7_546 .
C16 C15 H15 119.4 7_546 .
C14 C15 H15 119.4 . .
C15 C16 C12 119.5(2) 7_546 .
C15 C16 H16 120.2 7_546 .
C12 C16 H16 120.2 . .
O1 C17 O2 121.75(19) . .
O1 C17 C18 120.14(18) . .
O2 C17 C18 118.09(18) . .
O1 C17 Cd1 63.49(11) . .
O2 C17 Cd1 58.82(11) . .
C18 C17 Cd1 170.72(14) . .
C19 C18 C23 118.63(19) . .
C19 C18 C17 121.59(18) . .
C23 C18 C17 119.78(18) . .
C18 C19 C20 121.1(2) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C21 C20 C19 118.8(2) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
O5 C21 C22 115.4(2) . .
O5 C21 C20 123.5(2) . .
C22 C21 C20 121.0(2) . .
C23 C22 C21 119.2(2) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C18 121.2(2) . .
C22 C23 H23 119.4 . .
C18 C23 H23 119.4 . .
C29 C24 C25 121.9(2) . .
C29 C24 O5 118.9(2) . .
C25 C24 O5 119.0(2) . .
C24 C25 C26 119.2(2) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C27 C26 C25 120.1(2) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 119.5(2) . .
C26 C27 C30 120.3(2) . .
C28 C27 C30 120.18(19) . .
C29 C28 C27 120.7(2) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C24 C29 C28 118.6(2) . .
C24 C29 H29 120.7 . .
C28 C29 H29 120.7 . .
O4 C30 O3 122.6(2) . .
O4 C30 C27 118.9(2) . .
O3 C30 C27 118.4(2) . .
O4 C30 Cd1 67.57(12) . 2_566
O3 C30 Cd1 56.05(11) . 2_566
C27 C30 Cd1 166.11(14) . 2_566
N5 C31 H31A 109.5 . .
N5 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N5 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C1 N1 C2 106.18(18) . .
C1 N1 Cd1 125.11(14) . .
C2 N1 Cd1 127.60(14) . .
C1 N2 C3 106.95(17) . .
C1 N2 C4 125.50(17) . .
C3 N2 C4 127.54(17) . .
C11 N3 C9 106.36(18) . .
C11 N3 Cd1 124.61(14) . .
C9 N3 Cd1 125.62(14) . .
C11 N4 C10 106.84(18) . .
C11 N4 C12 125.84(17) . .
C10 N4 C12 126.58(18) . .
C31 N5 C31 116.4(6) 2_556 .
C31 N5 H5A 121.8 2_556 .
C31 N5 H5A 121.8 . .
C17 O1 Cd1 88.63(12) . .
C17 O2 Cd1 93.15(12) . .
C30 O3 Cd1 96.59(13) . 2_566
C30 O4 Cd1 85.38(13) . 2_566
C21 O5 C24 118.03(17) . .
N1 Cd1 N3 105.44(6) . .
N1 Cd1 O3 98.81(6) . 2_546
N3 Cd1 O3 128.63(7) . 2_546
N1 Cd1 O2 144.81(6) . .
N3 Cd1 O2 87.92(6) . .
O3 Cd1 O2 97.49(6) 2_546 .
N1 Cd1 O1 92.32(6) . .
N3 Cd1 O1 129.41(6) . .
O3 Cd1 O1 93.22(6) 2_546 .
O2 Cd1 O1 55.74(5) . .
N1 Cd1 O4 85.19(6) . 2_546
N3 Cd1 O4 83.36(6) . 2_546
O3 Cd1 O4 54.12(6) 2_546 2_546
O2 Cd1 O4 129.24(6) . 2_546
O1 Cd1 O4 146.14(5) . 2_546
N1 Cd1 C17 119.62(6) . .
N3 Cd1 C17 111.28(6) . .
O3 Cd1 C17 93.83(6) 2_546 .
O2 Cd1 C17 28.03(6) . .
O1 Cd1 C17 27.88(5) . .
O4 Cd1 C17 143.79(6) 2_546 .
N1 Cd1 C30 89.41(6) . 2_546
N3 Cd1 C30 107.97(7) . 2_546
O3 Cd1 C30 27.35(6) 2_546 2_546
O2 Cd1 C30 117.73(6) . 2_546
O1 Cd1 C30 119.41(6) . 2_546
O4 Cd1 C30 27.05(6) 2_546 2_546
C17 Cd1 C30 120.52(6) . 2_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.319(3) .
C1 N2 1.354(3) .
C1 H1 0.9300 .
C2 C3 1.357(3) .
C2 N1 1.381(3) .
C2 H2 0.9300 .
C3 N2 1.378(3) .
C3 H3 0.9300 .
C4 C5 1.369(3) .
C4 C8 1.411(3) .
C4 N2 1.429(3) .
C5 C6 1.415(3) .
C5 H5 0.9300 .
C6 C7 1.413(3) .
C6 C6 1.416(4) 5_667
C7 C8 1.367(3) 5_667
C7 H7 0.9300 .
C8 C7 1.367(3) 5_667
C8 H8 0.9300 .
C9 C10 1.348(3) .
C9 N3 1.386(3) .
C9 H9 0.9300 .
C10 N4 1.385(3) .
C10 H10 0.9300 .
C11 N3 1.321(3) .
C11 N4 1.357(3) .
C11 H11 0.9300 .
C12 C13 1.372(3) .
C12 C16 1.413(3) .
C12 N4 1.430(3) .
C13 C14 1.412(3) .
C13 H13 0.9300 .
C14 C15 1.422(3) .
C14 C14 1.424(4) 7_546
C15 C16 1.366(3) 7_546
C15 H15 0.9300 .
C16 C15 1.366(3) 7_546
C16 H16 0.9300 .
C17 O1 1.258(2) .
C17 O2 1.266(3) .
C17 C18 1.492(3) .
C17 Cd1 2.690(2) .
C18 C19 1.388(3) .
C18 C23 1.395(3) .
C19 C20 1.395(3) .
C19 H19 0.9300 .
C20 C21 1.389(3) .
C20 H20 0.9300 .
C21 O5 1.379(3) .
C21 C22 1.387(3) .
C22 C23 1.381(3) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C29 1.374(4) .
C24 C25 1.379(4) .
C24 O5 1.394(3) .
C25 C26 1.390(3) .
C25 H25 0.9300 .
C26 C27 1.385(3) .
C26 H26 0.9300 .
C27 C28 1.392(3) .
C27 C30 1.504(3) .
C28 C29 1.388(3) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 O4 1.249(3) .
C30 O3 1.266(3) .
C30 Cd1 2.737(2) 2_566
C31 N5 1.538(6) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
N1 Cd1 2.2370(17) .
N3 Cd1 2.2594(18) .
N5 C31 1.538(6) 2_556
N5 H5A 0.8600 .
O1 Cd1 2.4082(15) .
O2 Cd1 2.3052(16) .
O3 Cd1 2.2854(16) 2_566
O4 Cd1 2.5380(16) 2_566
Cd1 O3 2.2854(16) 2_546
Cd1 O4 2.5380(16) 2_546
Cd1 C30 2.737(2) 2_546
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
N1 C2 C3 N2 -0.2(3) . .
C8 C4 C5 C6 2.1(3) . .
N2 C4 C5 C6 -177.28(19) . .
C4 C5 C6 C7 178.5(2) . .
C4 C5 C6 C6 -0.7(4) . 5_667
C5 C6 C7 C8 179.9(2) . 5_667
C6 C6 C7 C8 -0.8(4) 5_667 5_667
C5 C4 C8 C7 -2.1(4) . 5_667
N2 C4 C8 C7 177.4(2) . 5_667
N3 C9 C10 N4 -0.3(3) . .
C16 C12 C13 C14 -0.1(3) . .
N4 C12 C13 C14 -177.9(2) . .
C12 C13 C14 C15 179.8(2) . .
C12 C13 C14 C14 0.6(4) . 7_546
C13 C14 C15 C16 -179.6(2) . 7_546
C14 C14 C15 C16 -0.4(4) 7_546 7_546
C13 C12 C16 C15 -0.4(4) . 7_546
N4 C12 C16 C15 177.5(2) . 7_546
O1 C17 C18 C19 3.6(3) . .
O2 C17 C18 C19 -177.6(2) . .
Cd1 C17 C18 C19 114.3(9) . .
O1 C17 C18 C23 -176.4(2) . .
O2 C17 C18 C23 2.4(3) . .
Cd1 C17 C18 C23 -65.7(10) . .
C23 C18 C19 C20 0.2(3) . .
C17 C18 C19 C20 -179.7(2) . .
C18 C19 C20 C21 -0.2(4) . .
C19 C20 C21 O5 -178.3(2) . .
C19 C20 C21 C22 -0.1(4) . .
O5 C21 C22 C23 178.6(2) . .
C20 C21 C22 C23 0.4(4) . .
C21 C22 C23 C18 -0.3(4) . .
C19 C18 C23 C22 0.0(3) . .
C17 C18 C23 C22 180.0(2) . .
C29 C24 C25 C26 -0.3(4) . .
O5 C24 C25 C26 173.8(2) . .
C24 C25 C26 C27 0.2(4) . .
C25 C26 C27 C28 -0.1(3) . .
C25 C26 C27 C30 -177.8(2) . .
C26 C27 C28 C29 0.0(3) . .
C30 C27 C28 C29 177.7(2) . .
C25 C24 C29 C28 0.2(4) . .
O5 C24 C29 C28 -173.9(2) . .
C27 C28 C29 C24 -0.1(3) . .
C26 C27 C30 O4 -179.7(2) . .
C28 C27 C30 O4 2.6(3) . .
C26 C27 C30 O3 2.8(3) . .
C28 C27 C30 O3 -174.9(2) . .
C26 C27 C30 Cd1 65.5(7) . 2_566
C28 C27 C30 Cd1 -112.2(6) . 2_566
N2 C1 N1 C2 -0.1(2) . .
N2 C1 N1 Cd1 168.57(13) . .
C3 C2 N1 C1 0.2(3) . .
C3 C2 N1 Cd1 -168.08(15) . .
N1 C1 N2 C3 -0.1(2) . .
N1 C1 N2 C4 178.87(18) . .
C2 C3 N2 C1 0.2(2) . .
C2 C3 N2 C4 -178.7(2) . .
C5 C4 N2 C1 7.3(3) . .
C8 C4 N2 C1 -172.1(2) . .
C5 C4 N2 C3 -174.0(2) . .
C8 C4 N2 C3 6.6(3) . .
N4 C11 N3 C9 0.0(2) . .
N4 C11 N3 Cd1 160.04(14) . .
C10 C9 N3 C11 0.2(3) . .
C10 C9 N3 Cd1 -159.61(17) . .
N3 C11 N4 C10 -0.1(3) . .
N3 C11 N4 C12 -170.81(19) . .
C9 C10 N4 C11 0.3(3) . .
C9 C10 N4 C12 170.8(2) . .
C13 C12 N4 C11 139.1(2) . .
C16 C12 N4 C11 -38.8(3) . .
C13 C12 N4 C10 -29.8(3) . .
C16 C12 N4 C10 152.3(2) . .
O2 C17 O1 Cd1 -8.5(2) . .
C18 C17 O1 Cd1 170.29(17) . .
O1 C17 O2 Cd1 8.9(2) . .
C18 C17 O2 Cd1 -169.92(16) . .
O4 C30 O3 Cd1 -12.3(2) . 2_566
C27 C30 O3 Cd1 165.10(15) . 2_566
O3 C30 O4 Cd1 11.1(2) . 2_566
C27 C30 O4 Cd1 -166.37(17) . 2_566
C22 C21 O5 C24 160.2(2) . .
C20 C21 O5 C24 -21.6(4) . .
C29 C24 O5 C21 -84.2(3) . .
C25 C24 O5 C21 101.5(3) . .
C1 N1 Cd1 N3 94.47(18) . .
C2 N1 Cd1 N3 -99.32(19) . .
C1 N1 Cd1 O3 -131.24(17) . 2_546
C2 N1 Cd1 O3 34.97(19) . 2_546
C1 N1 Cd1 O2 -14.6(2) . .
C2 N1 Cd1 O2 151.63(16) . .
C1 N1 Cd1 O1 -37.62(18) . .
C2 N1 Cd1 O1 128.59(18) . .
C1 N1 Cd1 O4 176.22(18) . 2_546
C2 N1 Cd1 O4 -17.57(18) . 2_546
C1 N1 Cd1 C17 -31.7(2) . .
C2 N1 Cd1 C17 134.52(17) . .
C1 N1 Cd1 C30 -157.03(18) . 2_546
C2 N1 Cd1 C30 9.18(19) . 2_546
C11 N3 Cd1 N1 59.21(18) . .
C9 N3 Cd1 N1 -144.52(18) . .
C11 N3 Cd1 O3 -55.88(19) . 2_546
C9 N3 Cd1 O3 100.38(19) . 2_546
C11 N3 Cd1 O2 -153.81(17) . .
C9 N3 Cd1 O2 2.45(18) . .
C11 N3 Cd1 O1 165.55(15) . .
C9 N3 Cd1 O1 -38.2(2) . .
C11 N3 Cd1 O4 -23.91(17) . 2_546
C9 N3 Cd1 O4 132.35(18) . 2_546
C11 N3 Cd1 C17 -169.65(16) . .
C9 N3 Cd1 C17 -13.4(2) . .
C11 N3 Cd1 C30 -35.28(18) . 2_546
C9 N3 Cd1 C30 120.98(18) . 2_546
C17 O2 Cd1 N1 -32.99(19) . .
C17 O2 Cd1 N3 -147.25(14) . .
C17 O2 Cd1 O3 84.05(14) . 2_546
C17 O2 Cd1 O1 -4.75(12) . .
C17 O2 Cd1 O4 133.06(12) . 2_546
C17 O2 Cd1 C30 103.50(14) . 2_546
C17 O1 Cd1 N1 168.94(13) . .
C17 O1 Cd1 N3 56.72(14) . .
C17 O1 Cd1 O3 -92.10(13) . 2_546
C17 O1 Cd1 O2 4.77(12) . .
C17 O1 Cd1 O4 -106.24(14) . 2_546
C17 O1 Cd1 C30 -100.43(13) . 2_546
O1 C17 Cd1 N1 -12.74(14) . .
O2 C17 Cd1 N1 158.84(13) . .
C18 C17 Cd1 N1 -128.0(9) . .
O1 C17 Cd1 N3 -136.12(12) . .
O2 C17 Cd1 N3 35.47(15) . .
C18 C17 Cd1 N3 108.6(9) . .
O1 C17 Cd1 O3 89.65(12) . 2_546
O2 C17 Cd1 O3 -98.76(14) . 2_546
C18 C17 Cd1 O3 -25.6(9) . 2_546
O1 C17 Cd1 O2 -171.6(2) . .
C18 C17 Cd1 O2 73.1(9) . .
O2 C17 Cd1 O1 171.6(2) . .
C18 C17 Cd1 O1 -115.3(9) . .
O1 C17 Cd1 O4 115.10(13) . 2_546
O2 C17 Cd1 O4 -73.32(16) . 2_546
C18 C17 Cd1 O4 -0.2(9) . 2_546
O1 C17 Cd1 C30 96.01(13) . 2_546
O2 C17 Cd1 C30 -92.41(14) . 2_546
C18 C17 Cd1 C30 -19.3(9) . 2_546
