#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213942.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_7213942
loop_
_publ_author_name
'Guo, Huadong'
'Guo, Xianmin'
'Zou, Hengye'
'Qi, Yanjuan'
'Chen, Ruizhan'
_publ_section_title
;
 Syntheses, structures and luminescent properties of seven metal--organic
 frameworks constructed with a rigid bis(imidazole) ligand and versatile
 carboxylate acids
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2176
_journal_paper_doi               10.1039/c3ce42339e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C29 H28 Cd N4 O7'
_chemical_formula_sum            'C29 H28 Cd N4 O7'
_chemical_formula_weight         656.95
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.6840(10)
_cell_angle_beta                 95.0970(10)
_cell_angle_gamma                111.9480(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9705(6)
_cell_length_b                   10.7624(7)
_cell_length_c                   15.0951(14)
_cell_measurement_reflns_used    5462
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.61
_cell_volume                     1422.59(18)
_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      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7841
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0604P)²+0.7302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                4599
_reflns_number_total             5462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42339e.txt
_cod_data_source_block           3
_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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1422.58(18)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7213942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.8288(5) -0.0858(4) 0.2568(3) 0.0295(9) Uani 1 1 d .
H1 H 0.8261 -0.0525 0.2058 0.035 Uiso 1 1 calc R
C2 C 0.8469(5) -0.0980(5) 0.3963(3) 0.0326(10) Uani 1 1 d .
H2 H 0.8599 -0.0731 0.4612 0.039 Uiso 1 1 calc R
C3 C 0.8220(5) -0.2268(5) 0.3398(3) 0.0371(11) Uani 1 1 d .
H3 H 0.8137 -0.3055 0.3576 0.045 Uiso 1 1 calc R
C4 C 0.7784(5) -0.3256(4) 0.1630(3) 0.0309(9) Uani 1 1 d .
C5 C 0.6683(5) -0.4589(5) 0.1470(3) 0.0326(10) Uani 1 1 d .
H5 H 0.6227 -0.4819 0.1952 0.039 Uiso 1 1 calc R
C6 C 0.6262(5) -0.5581(4) 0.0591(3) 0.0313(10) Uani 1 1 d .
H6 H 0.5524 -0.6477 0.0478 0.038 Uiso 1 1 calc R
C7 C 0.6962(5) -0.5212(4) -0.0120(3) 0.0274(9) Uani 1 1 d .
C8 C 0.8097(5) -0.3886(4) 0.0054(3) 0.0276(9) Uani 1 1 d .
C9 C 0.8532(5) -0.2898(4) 0.0935(3) 0.0324(10) Uani 1 1 d .
H9 H 0.9304 -0.2018 0.1058 0.039 Uiso 1 1 calc R
C10 C 0.8710(5) -0.3719(4) -0.0814(3) 0.0322(10) Uani 1 1 d .
C11 C 0.8587(7) -0.2478(5) -0.1080(4) 0.0531(15) Uani 1 1 d .
H11A H 0.8985 -0.2405 -0.1630 0.080 Uiso 1 1 calc R
H11B H 0.9132 -0.1622 -0.0574 0.080 Uiso 1 1 calc R
H11C H 0.7568 -0.2628 -0.1203 0.080 Uiso 1 1 calc R
C12 C 1.0322(5) -0.3562(6) -0.0704(4) 0.0489(13) Uani 1 1 d .
H12A H 1.0670 -0.3458 -0.1265 0.073 Uiso 1 1 calc R
H12B H 1.0373 -0.4385 -0.0593 0.073 Uiso 1 1 calc R
H12C H 1.0929 -0.2745 -0.0185 0.073 Uiso 1 1 calc R
C13 C 0.7680(4) 0.4880(4) 0.8472(3) 0.0267(9) Uani 1 1 d .
C14 C 0.7657(4) 0.4457(4) 0.7519(3) 0.0288(9) Uani 1 1 d .
H14 H 0.8328 0.5031 0.7249 0.035 Uiso 1 1 calc R
C15 C 0.6586(5) 0.3136(5) 0.6987(3) 0.0300(9) Uani 1 1 d .
C16 C 0.5579(5) 0.2271(5) 0.7387(3) 0.0336(10) Uani 1 1 d .
H16 H 0.4867 0.1399 0.7014 0.040 Uiso 1 1 calc R
C17 C 0.5633(5) 0.2702(4) 0.8335(3) 0.0336(10) Uani 1 1 d .
H17 H 0.4972 0.2122 0.8608 0.040 Uiso 1 1 calc R
C18 C 0.6690(5) -0.5981(4) -0.1124(3) 0.0289(9) Uani 1 1 d .
C19 C 0.5318(5) 0.1961(5) 0.5294(3) 0.0353(10) Uani 1 1 d .
H19 H 0.4336 0.1679 0.5351 0.042 Uiso 1 1 calc R
C20 C 0.5828(5) 0.1751(5) 0.4491(3) 0.0347(10) Uani 1 1 d .
H20 H 0.5241 0.1295 0.3893 0.042 Uiso 1 1 calc R
C21 C 0.7741(5) 0.2870(5) 0.5607(3) 0.0332(10) Uani 1 1 d .
H21 H 0.8716 0.3338 0.5935 0.040 Uiso 1 1 calc R
C22 C 0.6658(5) 0.1684(4) 0.1888(3) 0.0284(9) Uani 1 1 d .
C23 C 0.5796(4) 0.0806(4) 0.0907(3) 0.0260(9) Uani 1 1 d .
C24 C 0.4418(5) 0.0760(4) 0.0604(3) 0.0292(9) Uani 1 1 d .
H24 H 0.4023 0.1272 0.1009 0.035 Uiso 1 1 calc R
C25 C 1.4387(4) 0.4267(5) 0.4061(3) 0.0305(9) Uani 1 1 d .
H25 H 1.3978 0.3776 0.3431 0.037 Uiso 1 1 calc R
C26 C 1.3464(4) 0.4311(4) 0.4700(3) 0.0263(9) Uani 1 1 d .
C27 C 1.4101(4) 0.5055(5) 0.5643(3) 0.0310(10) Uani 1 1 d .
H27 H 1.3498 0.5093 0.6076 0.037 Uiso 1 1 calc R
C28 C 0.6372(5) 0.0041(4) 0.0293(3) 0.0292(9) Uani 1 1 d .
H28 H 0.7297 0.0068 0.0488 0.035 Uiso 1 1 calc R
C29 C 1.1819(4) 0.3554(4) 0.4368(3) 0.0252(9) Uani 1 1 d .
N1 N 0.8502(4) -0.0086(4) 0.3447(2) 0.0294(8) Uani 1 1 d .
N2 N 0.8114(4) -0.2179(4) 0.2503(2) 0.0307(8) Uani 1 1 d .
N3 N 0.6551(4) 0.2677(4) 0.6009(2) 0.0296(8) Uani 1 1 d .
N4 N 0.7344(4) 0.2314(4) 0.4695(2) 0.0293(8) Uani 1 1 d .
O1 O 0.6299(4) 0.2611(4) 0.2334(2) 0.0441(8) Uani 1 1 d .
O2 O 0.7720(3) 0.1425(3) 0.2178(2) 0.0361(7) Uani 1 1 d .
O1W O 0.8964(3) 0.4407(3) 0.3482(2) 0.0333(7) Uani 1 1 d .
O3 O 1.0995(3) 0.3642(3) 0.4947(2) 0.0304(7) Uani 1 1 d .
O2W O 0.8552(8) 0.9661(8) 0.7939(5) 0.0529(18) Uiso 0.50 1 d P
O4 O 1.1303(3) 0.2850(3) 0.3519(2) 0.0315(7) Uani 1 1 d .
O3W O 0.7562(9) 1.0097(9) 0.7606(6) 0.066(2) Uiso 0.50 1 d P
O4W O 0.7922(9) 1.0383(9) 0.6720(6) 0.065(2) Uiso 0.50 1 d P
O5W O 0.7815(12) 0.9376(12) 0.6218(8) 0.098(3) Uiso 0.50 1 d P
Cd1 Cd 0.88592(3) 0.22381(3) 0.367944(19) 0.02373(11) 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 111.8(4) . .
N1 C1 H1 124.1 . .
N2 C1 H1 124.1 . .
C3 C2 N1 110.6(4) . .
C3 C2 H2 124.7 . .
N1 C2 H2 124.7 . .
C2 C3 N2 105.9(4) . .
C2 C3 H3 127.0 . .
N2 C3 H3 127.0 . .
C5 C4 C9 121.3(4) . .
C5 C4 N2 120.4(4) . .
C9 C4 N2 118.1(4) . .
C4 C5 C6 120.1(4) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 118.9(4) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C8 C7 C6 120.6(4) . .
C8 C7 C18 107.9(4) . .
C6 C7 C18 131.5(4) . .
C9 C8 C7 120.5(4) . .
C9 C8 C10 127.7(4) . .
C7 C8 C10 111.7(4) . .
C8 C9 C4 118.4(4) . .
C8 C9 H9 120.8 . .
C4 C9 H9 120.8 . .
C8 C10 C13 100.3(3) . 1_544
C8 C10 C11 111.9(4) . .
C13 C10 C11 111.4(4) 1_544 .
C8 C10 C12 112.0(4) . .
C13 C10 C12 110.9(4) 1_544 .
C11 C10 C12 110.1(4) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 121.4(4) 1_566 .
C18 C13 C10 111.8(4) 1_566 1_566
C14 C13 C10 126.8(4) . 1_566
C13 C14 C15 117.2(4) . .
C13 C14 H14 121.4 . .
C15 C14 H14 121.4 . .
C16 C15 C14 121.7(4) . .
C16 C15 N3 120.2(4) . .
C14 C15 N3 118.1(4) . .
C17 C16 C15 120.2(4) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 118.9(4) . 1_566
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 1_566 .
C13 C18 C17 120.6(4) 1_544 1_544
C13 C18 C7 108.1(4) 1_544 .
C17 C18 C7 131.2(4) 1_544 .
C20 C19 N3 106.1(4) . .
C20 C19 H19 127.0 . .
N3 C19 H19 127.0 . .
C19 C20 N4 109.6(4) . .
C19 C20 H20 125.2 . .
N4 C20 H20 125.2 . .
N4 C21 N3 111.2(4) . .
N4 C21 H21 124.4 . .
N3 C21 H21 124.4 . .
O1 C22 O2 125.4(4) . .
O1 C22 C23 118.5(4) . .
O2 C22 C23 116.1(4) . .
C28 C23 C24 119.0(4) . .
C28 C23 C22 120.6(4) . .
C24 C23 C22 120.3(4) . .
C28 C24 C23 120.4(4) 2_655 .
C28 C24 H24 119.8 2_655 .
C23 C24 H24 119.8 . .
C27 C25 C26 120.4(4) 2_866 .
C27 C25 H25 119.8 2_866 .
C26 C25 H25 119.8 . .
C25 C26 C27 118.8(4) . .
C25 C26 C29 119.8(4) . .
C27 C26 C29 121.4(4) . .
C25 C27 C26 120.7(4) 2_866 .
C25 C27 H27 119.6 2_866 .
C26 C27 H27 119.6 . .
C24 C28 C23 120.5(4) 2_655 .
C24 C28 H28 119.7 2_655 .
C23 C28 H28 119.7 . .
O4 C29 O3 121.9(4) . .
O4 C29 C26 118.9(4) . .
O3 C29 C26 119.2(4) . .
O4 C29 Cd1 58.73(19) . .
O3 C29 Cd1 63.2(2) . .
C26 C29 Cd1 176.7(3) . .
C1 N1 C2 104.7(4) . .
C1 N1 Cd1 116.0(3) . .
C2 N1 Cd1 139.3(3) . .
C1 N2 C3 107.0(4) . .
C1 N2 C4 123.4(3) . .
C3 N2 C4 129.5(4) . .
C21 N3 C19 106.9(4) . .
C21 N3 C15 125.8(4) . .
C19 N3 C15 127.3(3) . .
C21 N4 C20 106.2(3) . .
C21 N4 Cd1 126.5(3) . .
C20 N4 Cd1 127.3(3) . .
C22 O2 Cd1 122.9(3) . .
C29 O3 Cd1 89.1(2) . .
C29 O4 Cd1 93.8(2) . .
O2W O3W O4W 107.7(7) . .
O5W O4W O3W 107.6(9) . .
O2 Cd1 N4 114.05(12) . .
O2 Cd1 N1 83.48(11) . .
N4 Cd1 N1 96.85(12) . .
O2 Cd1 O4 100.28(11) . .
N4 Cd1 O4 145.39(11) . .
N1 Cd1 O4 90.98(11) . .
O2 Cd1 O1W 81.34(10) . .
N4 Cd1 O1W 90.69(12) . .
N1 Cd1 O1W 164.75(11) . .
O4 Cd1 O1W 90.28(10) . .
O2 Cd1 O3 153.00(11) . .
N4 Cd1 O3 90.33(11) . .
N1 Cd1 O3 105.92(11) . .
O4 Cd1 O3 55.17(10) . .
O1W Cd1 O3 87.21(10) . .
O2 Cd1 C29 126.86(12) . .
N4 Cd1 C29 117.99(12) . .
N1 Cd1 C29 100.07(12) . .
O4 Cd1 C29 27.52(11) . .
O1W Cd1 C29 87.94(11) . .
O3 Cd1 C29 27.67(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.325(5) .
C1 N2 1.343(5) .
C1 H1 0.9300 .
C2 C3 1.348(6) .
C2 N1 1.377(6) .
C2 H2 0.9300 .
C3 N2 1.376(5) .
C3 H3 0.9300 .
C4 C5 1.386(6) .
C4 C9 1.391(6) .
C4 N2 1.432(5) .
C5 C6 1.387(6) .
C5 H5 0.9300 .
C6 C7 1.392(6) .
C6 H6 0.9300 .
C7 C8 1.391(6) .
C7 C18 1.475(6) .
C8 C9 1.387(6) .
C8 C10 1.516(6) .
C9 H9 0.9300 .
C10 C13 1.521(6) 1_544
C10 C11 1.532(7) .
C10 C12 1.542(6) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C18 1.383(6) 1_566
C13 C14 1.389(6) .
C13 C10 1.521(6) 1_566
C14 C15 1.393(6) .
C14 H14 0.9300 .
C15 C16 1.392(6) .
C15 N3 1.426(5) .
C16 C17 1.376(6) .
C16 H16 0.9300 .
C17 C18 1.389(6) 1_566
C17 H17 0.9300 .
C18 C13 1.383(6) 1_544
C18 C17 1.389(6) 1_544
C19 C20 1.354(6) .
C19 N3 1.380(5) .
C19 H19 0.9300 .
C20 N4 1.373(5) .
C20 H20 0.9300 .
C21 N4 1.311(5) .
C21 N3 1.352(5) .
C21 H21 0.9300 .
C22 O1 1.243(5) .
C22 O2 1.261(5) .
C22 C23 1.511(5) .
C23 C28 1.388(6) .
C23 C24 1.388(6) .
C24 C28 1.382(6) 2_655
C24 H24 0.9300 .
C25 C27 1.377(6) 2_866
C25 C26 1.395(6) .
C25 H25 0.9300 .
C26 C27 1.397(6) .
C26 C29 1.501(5) .
C27 C25 1.377(6) 2_866
C27 H27 0.9300 .
C28 C24 1.382(6) 2_655
C28 H28 0.9300 .
C29 O4 1.258(5) .
C29 O3 1.262(5) .
C29 Cd1 2.717(4) .
N1 Cd1 2.318(4) .
N4 Cd1 2.253(3) .
O2 Cd1 2.233(3) .
O1W Cd1 2.393(3) .
O3 Cd1 2.426(3) .
O2W O3W 1.351(11) .
O4 Cd1 2.327(3) .
O3W O4W 1.491(11) .
O4W O5W 1.115(12) .
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 0.8(5) . .
C9 C4 C5 C6 -2.8(7) . .
N2 C4 C5 C6 173.1(4) . .
C4 C5 C6 C7 0.1(7) . .
C5 C6 C7 C8 1.9(6) . .
C5 C6 C7 C18 -174.9(4) . .
C6 C7 C8 C9 -1.3(6) . .
C18 C7 C8 C9 176.2(4) . .
C6 C7 C8 C10 179.4(4) . .
C18 C7 C8 C10 -3.1(5) . .
C7 C8 C9 C4 -1.4(7) . .
C10 C8 C9 C4 177.8(4) . .
C5 C4 C9 C8 3.5(7) . .
N2 C4 C9 C8 -172.6(4) . .
C9 C8 C10 C13 -175.7(4) . 1_544
C7 C8 C10 C13 3.6(5) . 1_544
C9 C8 C10 C11 -57.5(6) . .
C7 C8 C10 C11 121.8(4) . .
C9 C8 C10 C12 66.7(6) . .
C7 C8 C10 C12 -114.0(4) . .
C18 C13 C14 C15 0.7(6) 1_566 .
C10 C13 C14 C15 -178.2(4) 1_566 .
C13 C14 C15 C16 -0.1(6) . .
C13 C14 C15 N3 -179.5(4) . .
C14 C15 C16 C17 -0.8(7) . .
N3 C15 C16 C17 178.6(4) . .
C15 C16 C17 C18 1.0(7) . 1_566
C8 C7 C18 C13 1.2(5) . 1_544
C6 C7 C18 C13 178.3(4) . 1_544
C8 C7 C18 C17 -175.8(5) . 1_544
C6 C7 C18 C17 1.4(8) . 1_544
N3 C19 C20 N4 0.3(5) . .
O1 C22 C23 C28 162.4(4) . .
O2 C22 C23 C28 -16.0(6) . .
O1 C22 C23 C24 -17.2(6) . .
O2 C22 C23 C24 164.4(4) . .
C28 C23 C24 C28 0.3(7) . 2_655
C22 C23 C24 C28 179.9(4) . 2_655
C27 C25 C26 C27 0.1(7) 2_866 .
C27 C25 C26 C29 -179.4(4) 2_866 .
C25 C26 C27 C25 -0.1(7) . 2_866
C29 C26 C27 C25 179.4(4) . 2_866
C24 C23 C28 C24 -0.3(7) . 2_655
C22 C23 C28 C24 -179.9(4) . 2_655
C25 C26 C29 O4 2.4(6) . .
C27 C26 C29 O4 -177.0(4) . .
C25 C26 C29 O3 -177.6(4) . .
C27 C26 C29 O3 3.0(6) . .
C25 C26 C29 Cd1 -41(5) . .
C27 C26 C29 Cd1 139(5) . .
N2 C1 N1 C2 0.4(5) . .
N2 C1 N1 Cd1 179.0(3) . .
C3 C2 N1 C1 -0.8(5) . .
C3 C2 N1 Cd1 -178.9(3) . .
N1 C1 N2 C3 0.1(5) . .
N1 C1 N2 C4 176.4(4) . .
C2 C3 N2 C1 -0.6(5) . .
C2 C3 N2 C4 -176.5(4) . .
C5 C4 N2 C1 -133.5(5) . .
C9 C4 N2 C1 42.6(6) . .
C5 C4 N2 C3 41.8(7) . .
C9 C4 N2 C3 -142.1(5) . .
N4 C21 N3 C19 -0.8(5) . .
N4 C21 N3 C15 179.4(4) . .
C20 C19 N3 C21 0.3(5) . .
C20 C19 N3 C15 -179.9(4) . .
C16 C15 N3 C21 -139.4(5) . .
C14 C15 N3 C21 40.1(6) . .
C16 C15 N3 C19 40.8(7) . .
C14 C15 N3 C19 -139.8(4) . .
N3 C21 N4 C20 1.0(5) . .
N3 C21 N4 Cd1 -177.1(3) . .
C19 C20 N4 C21 -0.8(5) . .
C19 C20 N4 Cd1 177.3(3) . .
O1 C22 O2 Cd1 14.8(6) . .
C23 C22 O2 Cd1 -166.9(3) . .
O4 C29 O3 Cd1 -2.5(4) . .
C26 C29 O3 Cd1 177.4(3) . .
O3 C29 O4 Cd1 2.6(4) . .
C26 C29 O4 Cd1 -177.3(3) . .
O2W O3W O4W O5W 61.1(11) . .
C22 O2 Cd1 N4 36.4(4) . .
C22 O2 Cd1 N1 131.0(3) . .
C22 O2 Cd1 O4 -139.2(3) . .
C22 O2 Cd1 O1W -50.5(3) . .
C22 O2 Cd1 O3 -116.5(4) . .
C22 O2 Cd1 C29 -131.3(3) . .
C21 N4 Cd1 O2 -172.8(4) . .
C20 N4 Cd1 O2 9.5(4) . .
C21 N4 Cd1 N1 101.3(4) . .
C20 N4 Cd1 N1 -76.4(4) . .
C21 N4 Cd1 O4 -0.5(5) . .
C20 N4 Cd1 O4 -178.2(3) . .
C21 N4 Cd1 O1W -92.0(4) . .
C20 N4 Cd1 O1W 90.3(4) . .
C21 N4 Cd1 O3 -4.8(4) . .
C20 N4 Cd1 O3 177.5(4) . .
C21 N4 Cd1 C29 -4.0(4) . .
C20 N4 Cd1 C29 178.3(3) . .
C1 N1 Cd1 O2 21.5(3) . .
C2 N1 Cd1 O2 -160.5(4) . .
C1 N1 Cd1 N4 135.0(3) . .
C2 N1 Cd1 N4 -47.0(4) . .
C1 N1 Cd1 O4 -78.8(3) . .
C2 N1 Cd1 O4 99.3(4) . .
C1 N1 Cd1 O1W 15.9(6) . .
C2 N1 Cd1 O1W -166.1(4) . .
C1 N1 Cd1 O3 -132.7(3) . .
C2 N1 Cd1 O3 45.3(4) . .
C1 N1 Cd1 C29 -104.9(3) . .
C2 N1 Cd1 C29 73.1(4) . .
C29 O4 Cd1 O2 166.2(2) . .
C29 O4 Cd1 N4 -6.6(4) . .
C29 O4 Cd1 N1 -110.2(2) . .
C29 O4 Cd1 O1W 85.0(2) . .
C29 O4 Cd1 O3 -1.4(2) . .
C29 O3 Cd1 O2 -26.2(4) . .
C29 O3 Cd1 N4 178.4(2) . .
C29 O3 Cd1 N1 81.2(2) . .
C29 O3 Cd1 O4 1.4(2) . .
C29 O3 Cd1 O1W -90.9(2) . .
O4 C29 Cd1 O2 -17.0(3) . .
O3 C29 Cd1 O2 165.5(2) . .
C26 C29 Cd1 O2 28(5) . .
O4 C29 Cd1 N4 175.7(2) . .
O3 C29 Cd1 N4 -1.8(3) . .
C26 C29 Cd1 N4 -139(5) . .
O4 C29 Cd1 N1 72.4(2) . .
O3 C29 Cd1 N1 -105.1(2) . .
C26 C29 Cd1 N1 117(5) . .
O3 C29 Cd1 O4 -177.5(4) . .
C26 C29 Cd1 O4 45(5) . .
O4 C29 Cd1 O1W -94.6(2) . .
O3 C29 Cd1 O1W 87.9(2) . .
C26 C29 Cd1 O1W -50(5) . .
O4 C29 Cd1 O3 177.5(4) . .
C26 C29 Cd1 O3 -138(5) . .
