#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:57:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179997 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029176.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_7029176
loop_
_publ_author_name
'Yi, Xiu-Chun'
'Huang, Meng-Xuan'
'Qi, Yan'
'Gao, En-Qing'
_publ_section_title
;
 Synthesis, structure, luminescence and catalytic properties of
 cadmium(ii) coordination polymers with 9H-carbazole-2,7-dicarboxylic
 acid.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3691
_journal_page_last               3697
_journal_paper_doi               10.1039/c3dt53109k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C80 H92 Cd4 N12 O28'
_chemical_formula_weight         2119.26
_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                100.882(6)
_cell_angle_beta                 91.372(7)
_cell_angle_gamma                106.539(7)
_cell_formula_units_Z            1
_cell_length_a                   11.699(3)
_cell_length_b                   12.948(3)
_cell_length_c                   15.679(4)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.36
_cell_volume                     2228.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22661
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.9225
_exptl_absorpt_correction_T_min  0.8869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7679
_refine_ls_number_restraints     793
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+4.3987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                5748
_reflns_number_total             7679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53109k.txt
_cod_data_source_block           1
_cod_original_cell_volume        2228.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029176
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
Cd1 Cd 0.11785(4) 0.79618(3) 0.43994(3) 0.03235(15) Uani 1 1 d .
Cd2 Cd 0.07544(4) 1.04783(3) 0.61053(3) 0.03307(15) Uani 1 1 d U
C1 C 0.1337(6) 0.8186(6) 0.6227(4) 0.0463(13) Uani 1 1 d U
C2 C 0.1472(7) 0.8161(6) 0.7167(4) 0.0509(13) Uani 1 1 d U
C3 C 0.2315(7) 0.7709(7) 0.7471(5) 0.0597(14) Uani 1 1 d U
H3A H 0.2805 0.7453 0.7078 0.072 Uiso 1 1 calc R
C4 C 0.2451(8) 0.7627(7) 0.8325(5) 0.0627(14) Uani 1 1 d U
H4A H 0.3015 0.7314 0.8505 0.075 Uiso 1 1 calc R
C5 C 0.0751(7) 0.8556(6) 0.7756(4) 0.0524(13) Uani 1 1 d U
H5A H 0.0191 0.8871 0.7574 0.063 Uiso 1 1 calc R
C6 C 0.0880(7) 0.8474(6) 0.8620(4) 0.0534(13) Uani 1 1 d U
C7 C 0.1738(7) 0.8015(7) 0.8908(4) 0.0561(13) Uani 1 1 d U
C8 C 0.1576(7) 0.8026(7) 0.9824(4) 0.0564(13) Uani 1 1 d U
C9 C 0.2141(8) 0.7707(7) 1.0487(5) 0.0626(14) Uani 1 1 d U
H9A H 0.2749 0.7382 1.0362 0.075 Uiso 1 1 calc R
C10 C 0.1799(8) 0.7872(7) 1.1305(5) 0.0605(15) Uani 1 1 d U
H10A H 0.2173 0.7650 1.1737 0.073 Uiso 1 1 calc R
C11 C 0.0665(7) 0.8519(7) 1.0049(4) 0.0544(13) Uani 1 1 d U
C12 C 0.0332(7) 0.8696(7) 1.0889(4) 0.0562(14) Uani 1 1 d U
H12A H -0.0264 0.9030 1.1025 0.067 Uiso 1 1 calc R
C13 C 0.0900(7) 0.8368(6) 1.1522(4) 0.0548(14) Uani 1 1 d U
C14 C 0.0576(7) 0.8566(7) 1.2447(4) 0.0532(15) Uani 1 1 d U
C15 C 0.2258(6) 1.0229(5) 0.4455(4) 0.0420(13) Uani 1 1 d U
C16 C 0.2967(5) 1.1338(5) 0.4303(4) 0.0364(12) Uani 1 1 d U
C17 C 0.2365(6) 1.2045(5) 0.4068(4) 0.0437(13) Uani 1 1 d U
H17A H 0.1533 1.1837 0.4014 0.052 Uiso 1 1 calc R
C18 C 0.3021(6) 1.3062(5) 0.3917(5) 0.0454(13) Uani 1 1 d U
H18A H 0.2632 1.3540 0.3757 0.055 Uiso 1 1 calc R
C19 C 0.4194(6) 1.1594(5) 0.4386(4) 0.0416(12) Uani 1 1 d U
H19A H 0.4577 1.1102 0.4526 0.050 Uiso 1 1 calc R
C20 C 0.4833(5) 1.2628(5) 0.4250(4) 0.0415(12) Uani 1 1 d U
C21 C 0.4248(6) 1.3355(5) 0.4004(4) 0.0423(12) Uani 1 1 d U
C22 C 0.5203(6) 1.4344(5) 0.3946(5) 0.0445(12) Uani 1 1 d U
C23 C 0.5210(7) 1.5364(6) 0.3762(5) 0.0519(13) Uani 1 1 d U
H23A H 0.4501 1.5510 0.3625 0.062 Uiso 1 1 calc R
C24 C 0.6313(6) 1.6151(6) 0.3790(5) 0.0526(14) Uani 1 1 d U
H24A H 0.6334 1.6831 0.3667 0.063 Uiso 1 1 calc R
C25 C 0.6288(6) 1.4159(5) 0.4155(4) 0.0416(12) Uani 1 1 d U
C26 C 0.7385(6) 1.4960(5) 0.4168(4) 0.0447(13) Uani 1 1 d U
H26A H 0.8101 1.4819 0.4292 0.054 Uiso 1 1 calc R
C27 C 0.7381(6) 1.5957(5) 0.3996(5) 0.0472(14) Uani 1 1 d U
C28 C 0.8546(7) 1.6863(6) 0.4066(5) 0.0511(15) Uani 1 1 d U
C29 C 0.1931(16) 0.5989(14) 0.3251(12) 0.150(5) Uani 1 1 d U
H29A H 0.2272 0.6252 0.2775 0.180 Uiso 1 1 calc R
C30 C 0.130(2) 0.4337(16) 0.2174(13) 0.204(7) Uani 1 1 d U
H30A H 0.1796 0.4727 0.1791 0.307 Uiso 1 1 calc R
H30B H 0.0481 0.4086 0.1928 0.307 Uiso 1 1 calc R
H30C H 0.1554 0.3716 0.2247 0.307 Uiso 1 1 calc R
C31 C 0.0575(18) 0.4543(16) 0.3696(13) 0.181(6) Uani 1 1 d U
H31A H 0.0694 0.5098 0.4218 0.271 Uiso 1 1 calc R
H31B H 0.0799 0.3926 0.3821 0.271 Uiso 1 1 calc R
H31C H -0.0252 0.4308 0.3480 0.271 Uiso 1 1 calc R
C32 C 0.3176(10) 1.1117(9) 0.7181(7) 0.087(2) Uani 1 1 d U
H32A H 0.2746 1.1357 0.7628 0.105 Uiso 1 1 calc R
C33 C 0.5182(15) 1.1303(15) 0.6737(10) 0.150(5) Uani 1 1 d U
H33A H 0.4780 1.0763 0.6233 0.225 Uiso 1 1 calc R
H33B H 0.5826 1.1086 0.6967 0.225 Uiso 1 1 calc R
H33C H 0.5496 1.2003 0.6577 0.225 Uiso 1 1 calc R
C34 C 0.4910(18) 1.2158(18) 0.8206(13) 0.211(7) Uani 1 1 d U
H34A H 0.4296 1.2155 0.8601 0.316 Uiso 1 1 calc R
H34B H 0.5240 1.2888 0.8103 0.316 Uiso 1 1 calc R
H34C H 0.5530 1.1927 0.8454 0.316 Uiso 1 1 calc R
N1 N 0.0233(6) 0.8764(5) 0.9299(4) 0.0618(19) Uani 1 1 d .
H1A H -0.0343 0.9050 0.9266 0.074 Uiso 1 1 calc R
N2 N 0.6060(5) 1.3124(4) 0.4337(4) 0.0450(14) Uani 1 1 d .
H2A H 0.6592 1.2833 0.4481 0.054 Uiso 1 1 calc R
N3 N 0.1377(12) 0.5036(9) 0.2981(9) 0.132(4) Uani 1 1 d U
N4 N 0.4385(10) 1.1383(14) 0.7360(9) 0.168(6) Uani 1 1 d .
O1 O 0.0634(4) 0.8657(3) 0.5967(3) 0.0392(10) Uani 1 1 d .
O2 O 0.1887(4) 0.7692(4) 0.5698(3) 0.0502(12) Uani 1 1 d .
O3 O 0.0947(5) 0.8081(5) 1.2957(3) 0.0630(14) Uani 1 1 d .
O4 O -0.0043(6) 0.9205(5) 1.2626(3) 0.0689(16) Uani 1 1 d .
O5 O 0.2734(4) 0.9490(3) 0.4419(3) 0.0451(11) Uani 1 1 d .
O6 O 0.1156(3) 1.0076(3) 0.4633(3) 0.0363(10) Uani 1 1 d .
O7 O 0.9485(5) 1.6664(4) 0.4288(4) 0.0647(15) Uani 1 1 d .
O8 O 0.8489(6) 1.7753(4) 0.3903(4) 0.0811(19) Uani 1 1 d .
O9 O 0.2221(6) 0.6712(5) 0.3834(4) 0.0752(17) Uani 1 1 d .
O10 O 0.2675(6) 1.0668(6) 0.6589(5) 0.092(2) Uani 1 1 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
O7 Cd1 O5 169.35(19) 1_445 .
O7 Cd1 O2 95.46(19) 1_445 .
O5 Cd1 O2 92.80(18) . .
O7 Cd1 O3 92.2(2) 1_445 1_554
O5 Cd1 O3 81.68(19) . 1_554
O2 Cd1 O3 163.22(18) . 1_554
O7 Cd1 O9 92.7(2) 1_445 .
O5 Cd1 O9 95.1(2) . .
O2 Cd1 O9 81.5(2) . .
O3 Cd1 O9 83.2(2) 1_554 .
O7 Cd1 O1 85.50(18) 1_445 .
O5 Cd1 O1 94.28(15) . .
O2 Cd1 O1 52.26(14) . .
O3 Cd1 O1 143.59(16) 1_554 .
O9 Cd1 O1 133.16(18) . .
O4 Cd2 O8 93.4(2) 2_577 2_686
O4 Cd2 O10 98.1(3) 2_577 .
O8 Cd2 O10 82.3(3) 2_686 .
O4 Cd2 O1 100.58(18) 2_577 .
O8 Cd2 O1 159.6(2) 2_686 .
O10 Cd2 O1 81.0(2) . .
O4 Cd2 O6 92.3(2) 2_577 2_576
O8 Cd2 O6 106.2(2) 2_686 2_576
O10 Cd2 O6 166.2(2) . 2_576
O1 Cd2 O6 88.20(15) . 2_576
O4 Cd2 O6 169.43(19) 2_577 .
O8 Cd2 O6 88.7(2) 2_686 .
O10 Cd2 O6 92.4(2) . .
O1 Cd2 O6 80.37(14) . .
O6 Cd2 O6 77.22(15) 2_576 .
O1 C1 O2 120.8(6) . .
O1 C1 C2 119.8(6) . .
O2 C1 C2 119.3(5) . .
C5 C2 C3 118.6(6) . .
C5 C2 C1 121.2(6) . .
C3 C2 C1 120.1(6) . .
C4 C3 C2 122.8(7) . .
C4 C3 H3A 118.6 . .
C2 C3 H3A 118.6 . .
C3 C4 C7 118.7(7) . .
C3 C4 H4A 120.6 . .
C7 C4 H4A 120.6 . .
C2 C5 C6 119.0(6) . .
C2 C5 H5A 120.5 . .
C6 C5 H5A 120.5 . .
N1 C6 C5 128.8(6) . .
N1 C6 C7 110.1(6) . .
C5 C6 C7 121.1(6) . .
C4 C7 C6 119.7(6) . .
C4 C7 C8 134.8(7) . .
C6 C7 C8 105.3(6) . .
C9 C8 C11 117.9(7) . .
C9 C8 C7 134.4(7) . .
C11 C8 C7 107.7(6) . .
C10 C9 C8 119.7(8) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
C9 C10 C13 122.0(7) . .
C9 C10 H10A 119.0 . .
C13 C10 H10A 119.0 . .
C12 C11 N1 129.9(7) . .
C12 C11 C8 121.9(6) . .
N1 C11 C8 108.1(6) . .
C13 C12 C11 118.7(7) . .
C13 C12 H12A 120.6 . .
C11 C12 H12A 120.6 . .
C12 C13 C10 119.8(6) . .
C12 C13 C14 120.2(7) . .
C10 C13 C14 120.0(6) . .
O4 C14 O3 126.5(7) . .
O4 C14 C13 116.1(6) . .
O3 C14 C13 117.4(7) . .
O5 C15 O6 121.1(6) . .
O5 C15 C16 119.9(6) . .
O6 C15 C16 119.0(6) . .
C19 C16 C17 123.0(5) . .
C19 C16 C15 117.5(5) . .
C17 C16 C15 119.5(6) . .
C18 C17 C16 119.4(6) . .
C18 C17 H17A 120.3 . .
C16 C17 H17A 120.3 . .
C21 C18 C17 119.3(6) . .
C21 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
C16 C19 C20 116.6(6) . .
C16 C19 H19A 121.7 . .
C20 C19 H19A 121.7 . .
N2 C20 C19 129.0(6) . .
N2 C20 C21 109.4(5) . .
C19 C20 C21 121.5(6) . .
C18 C21 C20 120.1(6) . .
C18 C21 C22 134.5(6) . .
C20 C21 C22 105.3(5) . .
C25 C22 C23 119.4(6) . .
C25 C22 C21 107.3(5) . .
C23 C22 C21 133.3(6) . .
C24 C23 C22 117.7(7) . .
C24 C23 H23A 121.1 . .
C22 C23 H23A 121.1 . .
C23 C24 C27 122.3(6) . .
C23 C24 H24A 118.8 . .
C27 C24 H24A 118.8 . .
N2 C25 C22 109.1(5) . .
N2 C25 C26 129.2(6) . .
C22 C25 C26 121.7(6) . .
C27 C26 C25 118.4(6) . .
C27 C26 H26A 120.8 . .
C25 C26 H26A 120.8 . .
C26 C27 C24 120.4(6) . .
C26 C27 C28 119.6(7) . .
C24 C27 C28 120.0(6) . .
O8 C28 O7 125.4(7) . .
O8 C28 C27 116.8(7) . .
O7 C28 C27 117.8(6) . .
O9 C29 N3 147(2) . .
O9 C29 H29A 106.3 . .
N3 C29 H29A 106.3 . .
N3 C30 H30A 109.5 . .
N3 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N3 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C31 H31A 109.5 . .
N3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O10 C32 N4 127.2(13) . .
O10 C32 H32A 116.4 . .
N4 C32 H32A 116.4 . .
N4 C33 H33A 109.5 . .
N4 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N4 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N4 C34 H34A 109.5 . .
N4 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N4 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C6 N1 C11 108.7(6) . .
C6 N1 H1A 125.7 . .
C11 N1 H1A 125.7 . .
C25 N2 C20 108.9(5) . .
C25 N2 H2A 125.6 . .
C20 N2 H2A 125.6 . .
C29 N3 C30 132.0(19) . .
C29 N3 C31 111.2(15) . .
C30 N3 C31 116.8(14) . .
C32 N4 C33 124.1(12) . .
C32 N4 C34 117.2(14) . .
C33 N4 C34 115.2(13) . .
C1 O1 Cd2 131.9(5) . .
C1 O1 Cd1 86.1(4) . .
Cd2 O1 Cd1 107.71(14) . .
C1 O2 Cd1 100.8(4) . .
C14 O3 Cd1 144.8(5) . 1_556
C14 O4 Cd2 123.1(4) . 2_577
C15 O5 Cd1 103.9(4) . .
C15 O6 Cd2 138.9(4) . 2_576
C15 O6 Cd2 118.2(4) . .
Cd2 O6 Cd2 102.78(15) 2_576 .
C28 O7 Cd1 118.5(4) . 1_665
C28 O8 Cd2 153.0(6) . 2_686
C29 O9 Cd1 128.2(9) . .
C32 O10 Cd2 130.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.180(5) 1_445
Cd1 O5 2.270(4) .
Cd1 O2 2.304(4) .
Cd1 O3 2.310(5) 1_554
Cd1 O9 2.350(6) .
Cd1 O1 2.612(4) .
Cd2 O4 2.187(5) 2_577
Cd2 O8 2.210(5) 2_686
Cd2 O10 2.284(6) .
Cd2 O1 2.291(4) .
Cd2 O6 2.345(4) 2_576
Cd2 O6 2.358(4) .
C1 O1 1.256(7) .
C1 O2 1.254(8) .
C1 C2 1.485(9) .
C2 C5 1.390(9) .
C2 C3 1.398(9) .
C3 C4 1.371(10) .
C3 H3A 0.9300 .
C4 C7 1.373(10) .
C4 H4A 0.9300 .
C5 C6 1.386(9) .
C5 H5A 0.9300 .
C6 N1 1.378(8) .
C6 C7 1.410(10) .
C7 C8 1.451(9) .
C8 C9 1.404(9) .
C8 C11 1.410(10) .
C9 C10 1.349(10) .
C9 H9A 0.9300 .
C10 C13 1.398(11) .
C10 H10A 0.9300 .
C11 C12 1.378(10) .
C11 N1 1.394(8) .
C12 C13 1.377(9) .
C12 H12A 0.9300 .
C13 C14 1.502(9) .
C14 O4 1.245(9) .
C14 O3 1.245(8) .
C15 O5 1.231(8) .
C15 O6 1.293(8) .
C15 C16 1.506(8) .
C16 C19 1.375(9) .
C16 C17 1.397(9) .
C17 C18 1.389(9) .
C17 H17A 0.9300 .
C18 C21 1.373(9) .
C18 H18A 0.9300 .
C19 C20 1.394(8) .
C19 H19A 0.9300 .
C20 N2 1.387(8) .
C20 C21 1.412(9) .
C21 C22 1.459(9) .
C22 C25 1.398(9) .
C22 C23 1.403(9) .
C23 C24 1.392(10) .
C23 H23A 0.9300 .
C24 C27 1.385(10) .
C24 H24A 0.9300 .
C25 N2 1.376(8) .
C25 C26 1.399(9) .
C26 C27 1.369(9) .
C26 H26A 0.9300 .
C27 C28 1.510(9) .
C28 O8 1.246(9) .
C28 O7 1.253(9) .
C29 O9 1.144(16) .
C29 N3 1.207(18) .
C29 H29A 0.9300 .
C30 N3 1.394(19) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 N3 1.59(2) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 O10 1.058(11) .
C32 N4 1.366(14) .
C32 H32A 0.9300 .
C33 N4 1.377(17) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 N4 1.500(19) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
N1 H1A 0.8600 .
N2 H2A 0.8600 .
O3 Cd1 2.310(5) 1_556
O4 Cd2 2.187(5) 2_577
O6 Cd2 2.345(4) 2_576
O7 Cd1 2.180(5) 1_665
O8 Cd2 2.210(5) 2_686
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
N2 H2A O2 0.86 2.09 2.884(7) 154.2 2_676
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.179 0.491 1.000 747 46 ' '
