#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:34:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180045 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/39/7033904.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_7033904
loop_
_publ_author_name
'Meng, Jiang-Ping'
'Gong, Yun'
'Lin, Qiang'
'Zhang, Miao-Miao'
'Zhang, Pan'
'Shi, Hui-Fang'
'Lin, Jian-Hua'
_publ_section_title
;
 Metal-organic frameworks based on rigid ligands as separator membranes in
 supercapacitor.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5407
_journal_page_last               5416
_journal_paper_doi               10.1039/c4dt03702b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C42 H42 Cd N12 O7'
_chemical_formula_weight         939.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2014-02-19 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.424(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1597(5)
_cell_length_b                   22.0750(9)
_cell_length_c                   17.4340(7)
_cell_measurement_reflns_used    5974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5390
_cell_measurement_theta_min      3.2150
_cell_volume                     4236.9(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15268
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0620
_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)+(0.0355P)²+21.1107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                5925
_reflns_number_total             7399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03702b2.cif
_cod_data_source_block           13410d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033903--7033905.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7033904
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.36763(3) 0.442613(19) 0.47128(2) 0.02460(13) Uani 1 1 d .
O1 O 0.3460(4) 0.5435(2) 0.4602(2) 0.0465(12) Uani 1 1 d .
O3 O -0.1770(3) 0.92834(17) 0.1201(2) 0.0287(9) Uani 1 1 d .
O2 O 0.4970(4) 0.6039(2) 0.4446(3) 0.0481(12) Uani 1 1 d .
O4 O -0.2786(4) 0.84997(18) 0.0637(2) 0.0356(10) Uani 1 1 d .
N8 N 0.9322(4) 0.5025(2) -0.2589(3) 0.0264(10) Uani 1 1 d .
N6 N 1.0561(4) 0.4418(2) -0.1846(2) 0.0257(10) Uani 1 1 d .
H6 H 1.1159 0.4185 -0.1665 0.031 Uiso 1 1 calc R
N1 N 0.4636(4) 0.4469(2) 0.3633(3) 0.0293(11) Uani 1 1 d .
N2 N 0.7251(4) 0.4356(2) 0.1466(3) 0.0287(11) Uani 1 1 d .
H2 H 0.7631 0.4068 0.1736 0.034 Uiso 1 1 calc R
N3 N 0.5898(4) 0.5100(2) 0.1085(3) 0.0340(12) Uani 1 1 d .
N9 N 1.2562(4) 0.4535(2) -0.4279(2) 0.0279(11) Uani 1 1 d .
N7 N 0.8823(4) 0.4954(2) -0.1933(3) 0.0285(11) Uani 1 1 d .
N4 N 0.6666(4) 0.5033(2) 0.0560(3) 0.0335(12) Uani 1 1 d .
O5 O 0.6422(5) 0.5915(2) 0.9486(3) 0.0593(14) Uani 1 1 d .
C3 C 0.5711(5) 0.4600(3) 0.2313(3) 0.0279(13) Uani 1 1 d .
C5 C 0.4125(5) 0.4813(3) 0.3031(3) 0.0296(13) Uani 1 1 d .
H5 H 0.3398 0.5009 0.3065 0.036 Uiso 1 1 calc R
N5 N 1.0327(5) 0.3858(2) 0.0450(3) 0.0385(13) Uani 1 1 d .
C6 C 0.6281(5) 0.4682(3) 0.1617(3) 0.0287(13) Uani 1 1 d .
C15 C 1.1114(5) 0.4649(3) -0.3132(3) 0.0268(12) Uani 1 1 d .
C16 C 1.2090(5) 0.4250(3) -0.3039(3) 0.0301(13) Uani 1 1 d .
H16 H 1.2272 0.4017 -0.2591 0.036 Uiso 1 1 calc R
C14 C 1.0356(5) 0.4698(3) -0.2522(3) 0.0256(12) Uani 1 1 d .
C4 C 0.4627(5) 0.4889(3) 0.2371(3) 0.0314(13) Uani 1 1 d .
H4 H 0.4245 0.5131 0.1967 0.038 Uiso 1 1 calc R
C11 C 0.9471(5) 0.4392(3) -0.0717(3) 0.0273(12) Uani 1 1 d .
C19 C 1.0882(5) 0.4984(3) -0.3815(3) 0.0311(13) Uani 1 1 d .
H19 H 1.0229 0.5251 -0.3901 0.037 Uiso 1 1 calc R
C13 C 0.9605(5) 0.4583(2) -0.1505(3) 0.0256(12) Uani 1 1 d .
C1 C 0.5676(5) 0.4190(3) 0.3578(3) 0.0315(13) Uani 1 1 d .
H1 H 0.6042 0.3952 0.3991 0.038 Uiso 1 1 calc R
C2 C 0.6234(5) 0.4241(3) 0.2926(3) 0.0318(14) Uani 1 1 d .
H2A H 0.6954 0.4036 0.2902 0.038 Uiso 1 1 calc R
C18 C 1.1632(5) 0.4917(3) -0.4362(3) 0.0312(13) Uani 1 1 d .
H18 H 1.1479 0.5150 -0.4812 0.037 Uiso 1 1 calc R
C8 C 0.8440(5) 0.4394(3) 0.0385(3) 0.0276(12) Uani 1 1 d .
C10 C 1.0357(5) 0.4037(3) -0.0282(3) 0.0322(14) Uani 1 1 d .
H10 H 1.1013 0.3916 -0.0512 0.039 Uiso 1 1 calc R
C12 C 0.8488(5) 0.4573(2) -0.0370(3) 0.0272(13) Uani 1 1 d .
H12 H 0.7873 0.4811 -0.0642 0.033 Uiso 1 1 calc R
C30 C -0.0997(5) 0.8295(3) 0.1525(3) 0.0307(13) Uani 1 1 d .
C7 C 0.7464(5) 0.4589(3) 0.0806(3) 0.0265(13) Uani 1 1 d .
C17 C 1.2785(5) 0.4206(3) -0.3626(3) 0.0293(13) Uani 1 1 d .
H17 H 1.3435 0.3937 -0.3563 0.035 Uiso 1 1 calc R
C20 C 0.3879(5) 0.5862(3) 0.4327(3) 0.0309(14) Uani 1 1 d .
C9 C 0.9375(5) 0.4040(3) 0.0767(3) 0.0343(14) Uani 1 1 d .
H9 H 0.9340 0.3922 0.1275 0.041 Uiso 1 1 calc R
C42 C -0.0781(10) 0.7258(5) 0.4430(7) 0.099(4) Uani 1 1 d .
H42A H -0.1120 0.7568 0.4717 0.149 Uiso 1 1 calc R
H42B H -0.1320 0.6916 0.4360 0.149 Uiso 1 1 calc R
H42C H -0.0677 0.7414 0.3931 0.149 Uiso 1 1 calc R
N10 N 0.6634(6) 0.6557(3) 0.8516(4) 0.067(2) Uani 1 1 d .
C24 C 0.1488(6) 0.7040(3) 0.2792(4) 0.0393(15) Uani 1 1 d .
C33 C -0.1891(5) 0.8715(3) 0.1098(3) 0.0305(13) Uani 1 1 d .
N12 N 0.0391(9) 0.7071(3) 0.4856(5) 0.083(3) Uani 1 1 d .
C28 C 0.0888(6) 0.8085(3) 0.2370(4) 0.0367(15) Uani 1 1 d .
H28 H 0.1597 0.8228 0.2671 0.044 Uiso 1 1 calc R
C27 C 0.0643(6) 0.7465(3) 0.2332(3) 0.0370(15) Uani 1 1 d .
C22 C 0.3503(6) 0.6743(3) 0.3367(4) 0.0464(17) Uani 1 1 d .
H22 H 0.4338 0.6806 0.3428 0.056 Uiso 1 1 calc R
O6 O 0.6159(7) 0.8083(3) 0.7322(4) 0.095(2) Uani 1 1 d .
N11 N 0.4899(7) 0.8114(3) 0.6156(4) 0.072(2) Uani 1 1 d .
C29 C 0.0062(6) 0.8489(3) 0.1956(4) 0.0390(15) Uani 1 1 d .
H29 H 0.0240 0.8901 0.1974 0.047 Uiso 1 1 calc R
C32 C -0.0429(6) 0.7258(3) 0.1878(4) 0.0422(16) Uani 1 1 d .
H32 H -0.0599 0.6845 0.1844 0.051 Uiso 1 1 calc R
C23 C 0.2732(6) 0.7122(3) 0.2884(4) 0.0480(18) Uani 1 1 d .
H23 H 0.3052 0.7434 0.2620 0.058 Uiso 1 1 calc R
C21 C 0.3051(6) 0.6270(3) 0.3764(3) 0.0348(14) Uani 1 1 d .
C25 C 0.1036(6) 0.6556(3) 0.3163(4) 0.0444(16) Uani 1 1 d .
H25 H 0.0204 0.6484 0.3085 0.053 Uiso 1 1 calc R
C26 C 0.1818(6) 0.6174(3) 0.3652(4) 0.0400(15) Uani 1 1 d .
H26 H 0.1503 0.5853 0.3903 0.048 Uiso 1 1 calc R
C34 C 0.6884(6) 0.6057(3) 0.8925(4) 0.0486(18) Uani 1 1 d .
H34 H 0.7454 0.5794 0.8775 0.058 Uiso 1 1 calc R
C31 C -0.1235(6) 0.7668(3) 0.1480(4) 0.0419(16) Uani 1 1 d .
H31 H -0.1946 0.7529 0.1178 0.050 Uiso 1 1 calc R
C36 C 0.7251(8) 0.6678(4) 0.7876(5) 0.071(2) Uani 1 1 d .
H36A H 0.7911 0.6398 0.7885 0.107 Uiso 1 1 calc R
H36B H 0.7560 0.7085 0.7915 0.107 Uiso 1 1 calc R
H36C H 0.6694 0.6633 0.7398 0.107 Uiso 1 1 calc R
C35 C 0.5763(13) 0.6992(5) 0.8687(8) 0.150(7) Uani 1 1 d .
H35A H 0.5709 0.6975 0.9230 0.224 Uiso 1 1 calc R
H35B H 0.4984 0.6902 0.8386 0.224 Uiso 1 1 calc R
H35C H 0.6012 0.7390 0.8558 0.224 Uiso 1 1 calc R
C37 C 0.5545(9) 0.8359(4) 0.6783(6) 0.084(3) Uani 1 1 d .
H37 H 0.5534 0.8780 0.6820 0.100 Uiso 1 1 calc R
C41 C 0.1325(11) 0.7511(5) 0.4954(8) 0.118(4) Uani 1 1 d .
H41A H 0.1548 0.7604 0.4459 0.177 Uiso 1 1 calc R
H41B H 0.2018 0.7356 0.5296 0.177 Uiso 1 1 calc R
H41C H 0.1041 0.7872 0.5174 0.177 Uiso 1 1 calc R
C38 C 0.4132(9) 0.8497(5) 0.5570(6) 0.094(3) Uani 1 1 d .
H38A H 0.3292 0.8438 0.5609 0.141 Uiso 1 1 calc R
H38B H 0.4266 0.8386 0.5058 0.141 Uiso 1 1 calc R
H38C H 0.4342 0.8915 0.5663 0.141 Uiso 1 1 calc R
O7 O 0.1607(17) 0.6371(6) 0.5512(7) 0.229(8) Uani 1 1 d .
C40 C 0.0483(17) 0.6466(9) 0.5096(9) 0.161(8) Uani 1 1 d .
H40 H -0.0125 0.6176 0.4989 0.193 Uiso 1 1 calc R
C39 C 0.4782(11) 0.7461(4) 0.6064(7) 0.117(5) Uani 1 1 d .
H39A H 0.5069 0.7340 0.5597 0.176 Uiso 1 1 calc R
H39B H 0.3944 0.7348 0.6031 0.176 Uiso 1 1 calc R
H39C H 0.5255 0.7264 0.6503 0.176 Uiso 1 1 calc R
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
O2 Cd1 O1 125.26(18) 3_666 .
O2 Cd1 N1 101.76(17) 3_666 .
O1 Cd1 N1 86.96(17) . .
O2 Cd1 O4 88.95(17) 3_666 2_545
O1 Cd1 O4 145.03(16) . 2_545
N1 Cd1 O4 93.29(16) . 2_545
O2 Cd1 N9 86.43(16) 3_666 1_456
O1 Cd1 N9 84.25(17) . 1_456
N1 Cd1 N9 170.44(17) . 1_456
O4 Cd1 N9 91.77(15) 2_545 1_456
O2 Cd1 O3 143.62(16) 3_666 2_545
O1 Cd1 O3 90.11(15) . 2_545
N1 Cd1 O3 86.85(14) . 2_545
O4 Cd1 O3 55.05(13) 2_545 2_545
N9 Cd1 O3 89.41(14) 1_456 2_545
O2 Cd1 C33 116.25(19) 3_666 2_545
O1 Cd1 C33 117.71(18) . 2_545
N1 Cd1 C33 89.89(16) . 2_545
O4 Cd1 C33 27.42(16) 2_545 2_545
N9 Cd1 C33 90.87(16) 1_456 2_545
O3 Cd1 C33 27.63(15) 2_545 2_545
C20 O1 Cd1 141.1(4) . .
C33 O3 Cd1 88.6(3) . 2
C20 O2 Cd1 120.6(4) . 3_666
C33 O4 Cd1 95.5(3) . 2
C14 N8 N7 109.1(4) . .
C14 N6 C13 103.5(5) . .
C14 N6 H6 128.3 . .
C13 N6 H6 128.3 . .
C1 N1 C5 117.9(5) . .
C1 N1 Cd1 124.4(4) . .
C5 N1 Cd1 117.6(3) . .
C7 N2 C6 103.0(5) . .
C7 N2 H2 128.5 . .
C6 N2 H2 128.5 . .
C6 N3 N4 103.2(5) . .
C18 N9 C17 118.1(5) . .
C18 N9 Cd1 119.3(4) . 1_654
C17 N9 Cd1 122.6(4) . 1_654
C13 N7 N8 102.8(4) . .
C7 N4 N3 108.7(5) . .
C2 C3 C4 118.1(5) . .
C2 C3 C6 121.7(5) . .
C4 C3 C6 120.2(5) . .
N1 C5 C4 123.0(5) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C9 N5 C10 116.7(5) . .
N3 C6 N2 114.1(5) . .
N3 C6 C3 121.9(5) . .
N2 C6 C3 123.9(5) . .
C19 C15 C16 118.0(5) . .
C19 C15 C14 122.3(5) . .
C16 C15 C14 119.7(5) . .
C17 C16 C15 118.8(5) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
N6 C14 N8 110.4(4) . .
N6 C14 C15 125.4(5) . .
N8 C14 C15 124.2(5) . .
C5 C4 C3 119.1(5) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C10 C11 C12 117.7(5) . .
C10 C11 C13 120.1(5) . .
C12 C11 C13 122.2(5) . .
C18 C19 C15 119.2(5) . .
C18 C19 H19 120.4 . .
C15 C19 H19 120.4 . .
N7 C13 N6 114.3(5) . .
N7 C13 C11 122.9(5) . .
N6 C13 C11 122.8(5) . .
N1 C1 C2 122.3(5) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C1 C2 C3 119.5(5) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
N9 C18 C19 123.1(5) . .
N9 C18 H18 118.4 . .
C19 C18 H18 118.4 . .
C12 C8 C9 118.3(5) . .
C12 C8 C7 122.5(5) . .
C9 C8 C7 119.1(5) . .
N5 C10 C11 124.1(5) . .
N5 C10 H10 118.0 . .
C11 C10 H10 118.0 . .
C8 C12 C11 119.1(5) . .
C8 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C29 C30 C31 118.7(6) . .
C29 C30 C33 122.4(6) . .
C31 C30 C33 119.0(6) . .
N2 C7 N4 111.0(5) . .
N2 C7 C8 125.1(5) . .
N4 C7 C8 123.9(5) . .
N9 C17 C16 122.8(5) . .
N9 C17 H17 118.6 . .
C16 C17 H17 118.6 . .
O1 C20 O2 127.7(6) . .
O1 C20 C21 119.4(5) . .
O2 C20 C21 112.9(6) . .
N5 C9 C8 124.0(5) . .
N5 C9 H9 118.0 . .
C8 C9 H9 118.0 . .
N12 C42 H42A 109.5 . .
N12 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N12 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C34 N10 C35 122.7(7) . .
C34 N10 C36 119.5(7) . .
C35 N10 C36 117.8(7) . .
C23 C24 C25 118.8(6) . .
C23 C24 C27 121.5(6) . .
C25 C24 C27 119.7(6) . .
O4 C33 O3 120.9(5) . .
O4 C33 C30 118.9(5) . .
O3 C33 C30 120.2(5) . .
O4 C33 Cd1 57.1(3) . 2
O3 C33 Cd1 63.8(3) . 2
C30 C33 Cd1 175.7(5) . 2
C40 N12 C41 127.1(13) . .
C40 N12 C42 116.2(12) . .
C41 N12 C42 116.7(8) . .
C29 C28 C27 119.7(6) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C27 C32 119.3(6) . .
C28 C27 C24 119.8(6) . .
C32 C27 C24 120.9(6) . .
C23 C22 C21 121.1(6) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C37 N11 C39 121.6(8) . .
C37 N11 C38 120.7(8) . .
C39 N11 C38 117.2(8) . .
C30 C29 C28 121.6(6) . .
C30 C29 H29 119.2 . .
C28 C29 H29 119.2 . .
C31 C32 C27 119.8(6) . .
C31 C32 H32 120.1 . .
C27 C32 H32 120.1 . .
C24 C23 C22 120.3(6) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C26 C21 C22 118.8(6) . .
C26 C21 C20 119.1(5) . .
C22 C21 C20 122.1(5) . .
C24 C25 C26 120.7(6) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C21 C26 C25 120.2(6) . .
C21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
O5 C34 N10 124.7(7) . .
O5 C34 H34 117.7 . .
N10 C34 H34 117.7 . .
C32 C31 C30 121.0(6) . .
C32 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
N10 C36 H36A 109.5 . .
N10 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N10 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N10 C35 H35A 109.5 . .
N10 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N10 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O6 C37 N11 126.1(9) . .
O6 C37 H37 117.0 . .
N11 C37 H37 117.0 . .
N12 C41 H41A 109.5 . .
N12 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N12 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N11 C38 H38A 109.5 . .
N11 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N11 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O7 C40 N12 108.9(19) . .
O7 C40 H40 125.6 . .
N12 C40 H40 125.6 . .
N11 C39 H39A 109.5 . .
N11 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N11 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.182(4) 3_666
Cd1 O1 2.246(5) .
Cd1 N1 2.315(4) .
Cd1 O4 2.311(4) 2_545
Cd1 N9 2.326(4) 1_456
Cd1 O3 2.460(4) 2_545
Cd1 C33 2.741(6) 2_545
O1 C20 1.187(7) .
O3 C33 1.272(7) .
O3 Cd1 2.460(4) 2
O2 C20 1.262(7) .
O2 Cd1 2.182(4) 3_666
O4 C33 1.268(7) .
O4 Cd1 2.311(4) 2
N8 C14 1.350(7) .
N8 N7 1.361(6) .
N6 C14 1.317(7) .
N6 C13 1.353(7) .
N6 H6 0.8600 .
N1 C1 1.332(7) .
N1 C5 1.345(7) .
N2 C7 1.318(7) .
N2 C6 1.361(7) .
N2 H2 0.8600 .
N3 C6 1.328(7) .
N3 N4 1.361(6) .
N9 C18 1.327(7) .
N9 C17 1.338(7) .
N9 Cd1 2.326(4) 1_654
N7 C13 1.332(7) .
N4 C7 1.347(7) .
O5 C34 1.218(8) .
C3 C2 1.379(8) .
C3 C4 1.387(8) .
C3 C6 1.472(7) .
C5 C4 1.370(7) .
C5 H5 0.9300 .
N5 C9 1.337(7) .
N5 C10 1.342(7) .
C15 C19 1.389(8) .
C15 C16 1.390(8) .
C15 C14 1.468(7) .
C16 C17 1.385(7) .
C16 H16 0.9300 .
C4 H4 0.9300 .
C11 C10 1.386(8) .
C11 C12 1.396(7) .
C11 C13 1.467(7) .
C19 C18 1.376(8) .
C19 H19 0.9300 .
C1 C2 1.386(8) .
C1 H1 0.9300 .
C2 H2A 0.9300 .
C18 H18 0.9300 .
C8 C12 1.384(7) .
C8 C9 1.384(8) .
C8 C7 1.473(7) .
C10 H10 0.9300 .
C12 H12 0.9300 .
C30 C29 1.362(9) .
C30 C31 1.409(9) .
C30 C33 1.472(8) .
C17 H17 0.9300 .
C20 C21 1.527(9) .
C9 H9 0.9300 .
C42 N12 1.455(13) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
N10 C34 1.319(9) .
N10 C35 1.431(11) .
N10 C36 1.429(9) .
C24 C23 1.384(9) .
C24 C25 1.386(9) .
C24 C27 1.470(9) .
C33 Cd1 2.741(6) 2
N12 C40 1.397(18) .
N12 C41 1.415(13) .
C28 C29 1.396(8) .
C28 C27 1.395(9) .
C28 H28 0.9300 .
C27 C32 1.399(9) .
C22 C23 1.382(9) .
C22 C21 1.392(9) .
C22 H22 0.9300 .
O6 C37 1.229(10) .
N11 C37 1.323(11) .
N11 C39 1.454(11) .
N11 C38 1.485(11) .
C29 H29 0.9300 .
C32 C31 1.381(9) .
C32 H32 0.9300 .
C23 H23 0.9300 .
C21 C26 1.375(8) .
C25 C26 1.399(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C34 H34 0.9300 .
C31 H31 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C37 H37 0.9300 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
O7 C40 1.36(2) .
C40 H40 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
