#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179562 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/31/4503140.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_4503140
loop_
_publ_author_name
'Fang, Qianrong'
'Zhu, Guangshan'
'Xue, Ming'
'Wang, Zhuopeng'
'Sun, Jinyu'
'Qiu, Shilun'
_publ_section_title
;
 Amine-Templated Assembly of Metal--Organic Frameworks with Attractive
 Topologies
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              319
_journal_paper_doi               10.1021/cg070604f
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C34 H24 Cd2 N2 O18'
_chemical_formula_sum            'C34 H24 Cd2 N2 O18'
_chemical_formula_weight         973.35
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.479(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0984(16)
_cell_length_b                   14.6070(14)
_cell_length_c                   16.1257(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3716.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 6.00cm
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12454
_diffrn_reflns_theta_full        21.50
_diffrn_reflns_theta_max         21.50
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.904
_refine_diff_density_min         -2.281
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.4293P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2369
_reflns_number_gt                3231
_reflns_number_total             3913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070604f-file004.cif
_cod_data_source_block           squeezed
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4503140
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 0.457703(16) 0.931835(18) 0.391387(15) 0.01696(10) Uani 1 1 d .
Cd2 Cd 0.95769(2) 0.93269(3) 0.891333(19) 0.04154(15) Uani 1 1 d .
N1 N 0.5324(3) 0.6752(3) 0.3606(3) 0.0719(16) Uani 1 1 d .
H1A H 0.5341 0.7342 0.3747 0.108 Uiso 1 1 calc R
H1B H 0.4903 0.6657 0.3166 0.108 Uiso 1 1 calc R
H1C H 0.5813 0.6592 0.3469 0.108 Uiso 1 1 calc R
N2 N 0.9662(4) 0.2050(4) 0.6435(4) 0.096(2) Uani 1 1 d .
H2A H 0.9347 0.2540 0.6262 0.144 Uiso 1 1 calc R
H2B H 1.0176 0.2226 0.6699 0.144 Uiso 1 1 calc R
H2C H 0.9419 0.1726 0.6789 0.144 Uiso 1 1 calc R
O1 O 0.85270(18) 0.9642(2) 0.76298(16) 0.0374(9) Uani 1 1 d .
O2 O 0.94633(18) 0.8548(2) 0.76420(17) 0.0427(9) Uani 1 1 d .
O3 O 0.59566(17) 0.9657(2) 0.52698(17) 0.0360(9) Uani 1 1 d .
O4 O 0.59426(15) 0.87369(19) 0.41653(16) 0.0288(8) Uani 1 1 d .
O5 O 0.8329(2) 0.6728(2) 0.40125(18) 0.0551(11) Uani 1 1 d .
O6 O 0.9467(2) 0.6726(2) 0.50381(19) 0.0533(11) Uani 1 1 d .
O7 O 0.44406(19) 0.8277(2) 0.50038(17) 0.0407(9) Uani 1 1 d .
O8 O 0.3305(2) 0.8275(3) 0.4005(2) 0.0687(12) Uani 1 1 d .
O9 O 0.4447(2) 0.6495(3) 0.76228(19) 0.0530(11) Uani 1 1 d .
O10 O 0.3528(2) 0.5410(3) 0.76491(19) 0.0472(10) Uani 1 1 d .
O11 O 0.09432(19) 0.6227(3) 0.41535(18) 0.0503(11) Uani 1 1 d .
O12 O 0.09399(19) 0.5375(3) 0.52425(19) 0.0513(10) Uani 1 1 d .
O13 O 1.0144(2) 1.0723(3) 0.8523(2) 0.0857(14) Uani 1 1 d .
O14 O 0.5115(2) 1.0709(2) 0.3502(2) 0.0461(11) Uani 1 1 d .
O15 O 0.6243(3) 0.1106(4) 0.2493(3) 0.119(2) Uani 1 1 d .
H15 H 0.5903 0.1343 0.2106 0.179 Uiso 1 1 calc R
O16 O 0.8786(3) 0.8590(3) 0.2546(3) 0.1005(18) Uani 1 1 d .
H16 H 0.9077 0.8273 0.2912 0.151 Uiso 1 1 calc R
O17 O 0.8263(2) 0.1390(2) 0.6968(2) 0.0673(13) Uani 1 1 d .
O18 O 0.6736(2) 0.6334(3) 0.3015(2) 0.0747(14) Uani 1 1 d .
C1 C 0.8820(2) 0.8965(3) 0.7291(2) 0.0183(10) Uani 1 1 d .
C2 C 0.8340(2) 0.8668(3) 0.6396(2) 0.0286(12) Uani 1 1 d .
C3 C 0.8707(2) 0.7990(3) 0.5990(2) 0.0256(12) Uani 1 1 d .
H3 H 0.9218 0.7729 0.6254 0.031 Uiso 1 1 calc R
C4 C 0.8324(2) 0.7707(3) 0.5213(2) 0.0241(10) Uani 1 1 d U
C5 C 0.7543(2) 0.8061(2) 0.4850(2) 0.0170(10) Uani 1 1 d .
H5 H 0.7264 0.7844 0.4326 0.020 Uiso 1 1 calc R
C6 C 0.7169(2) 0.8736(2) 0.5257(2) 0.0178(9) Uani 1 1 d U
C7 C 0.7564(2) 0.9017(3) 0.6042(2) 0.0188(9) Uani 1 1 d U
H7 H 0.7306 0.9444 0.6336 0.023 Uiso 1 1 calc R
C8 C 0.8708(3) 0.7010(3) 0.4691(3) 0.0381(14) Uani 1 1 d .
C9 C 0.6302(2) 0.9080(3) 0.4873(2) 0.0171(9) Uani 1 1 d U
C10 C 0.3721(3) 0.7979(3) 0.4719(2) 0.0291(13) Uani 1 1 d .
C11 C 0.3296(3) 0.7302(3) 0.5154(2) 0.0307(12) Uani 1 1 d .
C12 C 0.3716(3) 0.6995(4) 0.6019(3) 0.0398(15) Uani 1 1 d .
H12 H 0.4229 0.7260 0.6274 0.048 Uiso 1 1 calc R
C13 C 0.3389(3) 0.6373(4) 0.6424(3) 0.0453(16) Uani 1 1 d .
C14 C 0.2595(3) 0.5982(4) 0.6069(3) 0.0394(12) Uani 1 1 d U
H14 H 0.2358 0.5537 0.6363 0.047 Uiso 1 1 calc R
C15 C 0.2147(3) 0.6290(3) 0.5225(3) 0.0413(12) Uani 1 1 d U
C16 C 0.2540(3) 0.6918(3) 0.4847(3) 0.0312(11) Uani 1 1 d U
H16 H 0.2263 0.7110 0.4314 0.037 Uiso 1 1 calc R
C17 C 0.3804(3) 0.6048(4) 0.7301(3) 0.0374(14) Uani 1 1 d .
C18 C 0.1282(3) 0.5914(3) 0.4867(3) 0.0312(13) Uani 1 1 d .
C19 C 0.5189(4) 0.6215(4) 0.4303(4) 0.081(2) Uani 1 1 d .
C20 C 0.5981(4) 0.6332(5) 0.5079(4) 0.087(2) Uani 1 1 d .
C21 C 0.5947(6) 0.5758(6) 0.5774(6) 0.124(2) Uani 1 1 d U
C22 C 0.5076(4) 0.4594(6) 0.4801(4) 0.103(3) Uani 1 1 d .
C23 C 0.5783(6) 0.4723(6) 0.5560(5) 0.118(3) Uani 1 1 d .
C24 C 0.5173(4) 0.5120(5) 0.4094(4) 0.088(3) Uani 1 1 d .
C25 C 0.9734(4) 0.1493(4) 0.5716(4) 0.065(2) Uani 1 1 d .
C26 C 0.9027(5) 0.1632(4) 0.4928(4) 0.076(2) Uani 1 1 d .
C27 C 0.9084(4) 0.1076(5) 0.4224(5) 0.0883(17) Uani 1 1 d U
C28 C 0.9885(5) 0.0492(5) 0.5988(5) 0.0885(17) Uani 1 1 d U
C29 C 0.9929(5) -0.0076(7) 0.5217(4) 0.093(3) Uani 1 1 d .
C30 C 0.9169(5) 0.0114(5) 0.4562(4) 0.0880(17) Uani 1 1 d U
C31 C 0.6957(4) 0.1451(4) 0.2528(3) 0.0684(19) Uani 1 1 d .
H31A H 0.6901 0.2106 0.2600 0.082 Uiso 1 1 calc R
H31B H 0.7108 0.1360 0.1981 0.082 Uiso 1 1 calc R
C32 C 0.7668(4) 0.1149(4) 0.3164(3) 0.073(2) Uani 1 1 d .
H32A H 0.7659 0.1455 0.3689 0.110 Uiso 1 1 calc R
H32B H 0.8187 0.1291 0.2983 0.110 Uiso 1 1 calc R
H32C H 0.7631 0.0500 0.3241 0.110 Uiso 1 1 calc R
C33 C 0.8003(6) 0.8285(7) 0.2392(5) 0.127(3) Uani 1 1 d U
H33A H 0.7826 0.8323 0.2932 0.153 Uiso 1 1 calc R
H33B H 0.8053 0.7637 0.2281 0.153 Uiso 1 1 calc R
C34 C 0.7324(4) 0.8564(4) 0.1819(4) 0.067(2) Uani 1 1 d .
H34A H 0.7506 0.8963 0.1416 0.100 Uiso 1 1 calc R
H34B H 0.6941 0.8887 0.2101 0.100 Uiso 1 1 calc R
H34C H 0.7042 0.8042 0.1530 0.100 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
O3 Cd1 O4 126.54(9) 3_676 .
O3 Cd1 O14 78.33(11) 3_676 .
O4 Cd1 O14 88.65(11) . .
O3 Cd1 O9 149.51(10) 3_676 4_575
O4 Cd1 O9 83.40(10) . 4_575
O14 Cd1 O9 99.07(12) . 4_575
O3 Cd1 O7 83.78(11) 3_676 .
O4 Cd1 O7 81.92(10) . .
O14 Cd1 O7 149.03(10) . .
O9 Cd1 O7 108.96(12) 4_575 .
O3 Cd1 O10 95.73(11) 3_676 4_575
O4 Cd1 O10 133.62(11) . 4_575
O14 Cd1 O10 81.58(12) . 4_575
O9 Cd1 O10 54.12(12) 4_575 4_575
O7 Cd1 O10 125.58(11) . 4_575
O3 Cd1 O8 87.71(12) 3_676 .
O4 Cd1 O8 120.67(12) . .
O14 Cd1 O8 149.98(12) . .
O9 Cd1 O8 79.72(12) 4_575 .
O7 Cd1 O8 52.14(10) . .
O10 Cd1 O8 73.44(11) 4_575 .
O3 Cd1 C17 122.20(12) 3_676 4_575
O4 Cd1 C17 109.59(12) . 4_575
O14 Cd1 C17 91.37(14) . 4_575
O9 Cd1 C17 27.44(13) 4_575 4_575
O7 Cd1 C17 119.59(13) . 4_575
O10 Cd1 C17 26.73(14) 4_575 4_575
O8 Cd1 C17 73.69(12) . 4_575
O11 Cd2 O12 125.27(11) 4_676 2_656
O11 Cd2 O2 83.17(10) 4_676 .
O12 Cd2 O2 150.60(10) 2_656 .
O11 Cd2 O13 86.62(13) 4_676 .
O12 Cd2 O13 77.86(14) 2_656 .
O2 Cd2 O13 98.86(12) . .
O11 Cd2 O6 81.96(12) 4_676 4_576
O12 Cd2 O6 83.69(12) 2_656 4_576
O2 Cd2 O6 110.33(11) . 4_576
O13 Cd2 O6 146.96(11) . 4_576
O11 Cd2 O1 133.29(11) 4_676 .
O12 Cd2 O1 96.03(10) 2_656 .
O2 Cd2 O1 54.80(10) . .
O13 Cd2 O1 81.44(11) . .
O6 Cd2 O1 128.02(10) 4_576 .
O11 Cd2 O5 120.83(12) 4_676 4_576
O12 Cd2 O5 89.03(12) 2_656 4_576
O2 Cd2 O5 80.51(11) . 4_576
O13 Cd2 O5 151.96(12) . 4_576
O6 Cd2 O5 52.66(10) 4_576 4_576
O1 Cd2 O5 75.36(10) . 4_576
C19 N1 H1A 109.5 . .
C19 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C19 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C25 N2 H2A 109.5 . .
C25 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
C25 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
C1 O1 Cd2 88.0(2) . .
C1 O2 Cd2 94.3(2) . .
C9 O3 Cd1 175.1(2) . 3_676
C9 O4 Cd1 104.9(2) . .
C8 O5 Cd2 90.1(3) . 4_575
C8 O6 Cd2 94.8(3) . 4_575
C10 O7 Cd1 99.7(2) . .
C10 O8 Cd1 88.4(3) . .
C17 O9 Cd1 91.4(3) . 4_576
C17 O10 Cd1 90.3(2) . 4_576
C18 O11 Cd2 104.6(3) . 4_475
C18 O12 Cd2 173.3(3) . 2_646
C31 O15 H15 109.5 . .
C33 O16 H16 109.5 . .
O2 C1 O1 122.4(3) . .
O2 C1 C2 120.3(3) . .
O1 C1 C2 117.3(3) . .
C7 C2 C3 120.8(3) . .
C7 C2 C1 121.9(4) . .
C3 C2 C1 117.2(3) . .
C4 C3 C2 120.1(4) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 119.3(4) . .
C3 C4 C8 123.9(4) . .
C5 C4 C8 116.8(3) . .
C4 C5 C6 120.8(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 119.2(3) . .
C7 C6 C9 120.5(3) . .
C5 C6 C9 120.0(3) . .
C2 C7 C6 119.7(4) . .
C2 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
O5 C8 O6 122.5(4) . .
O5 C8 C4 122.5(4) . .
O6 C8 C4 115.0(4) . .
O3 C9 O4 123.6(3) . .
O3 C9 C6 119.1(3) . .
O4 C9 C6 117.2(3) . .
O7 C10 O8 119.8(4) . .
O7 C10 C11 123.6(4) . .
O8 C10 C11 116.6(4) . .
C16 C11 C10 125.7(4) . .
C16 C11 C12 115.3(4) . .
C10 C11 C12 119.0(4) . .
C13 C12 C11 122.0(4) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C14 120.4(4) . .
C12 C13 C17 123.0(4) . .
C14 C13 C17 116.5(4) . .
C13 C14 C15 119.1(4) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C16 C15 C14 116.2(4) . .
C16 C15 C18 124.5(4) . .
C14 C15 C18 119.2(4) . .
C15 C16 C11 126.9(4) . .
C15 C16 H16 116.6 . .
C11 C16 H16 116.6 . .
O10 C17 O9 124.0(4) . .
O10 C17 C13 122.5(4) . .
O9 C17 C13 113.5(4) . .
O10 C17 Cd1 62.9(2) . 4_576
O9 C17 Cd1 61.2(2) . 4_576
C13 C17 Cd1 173.2(4) . 4_576
O12 C18 O11 123.0(4) . .
O12 C18 C15 122.2(4) . .
O11 C18 C15 114.8(4) . .
N1 C19 C20 109.5(5) . .
N1 C19 C24 112.0(5) . .
C20 C19 C24 104.0(5) . .
N1 C19 C22 174.8(5) . 3_666
C20 C19 C22 75.4(4) . 3_666
C24 C19 C22 64.4(4) . 3_666
C21 C20 C19 113.9(6) . .
C20 C21 C23 115.6(7) . .
C20 C21 C22 86.3(6) . 3_666
C23 C21 C22 60.8(5) . 3_666
C22 C22 C24 88.0(8) 3_666 .
C22 C22 C23 72.2(6) 3_666 .
C24 C22 C23 113.6(7) . .
C22 C22 C23 57.0(6) 3_666 3_666
C24 C22 C23 67.5(5) . 3_666
C23 C22 C23 129.2(6) . 3_666
C22 C22 C21 104.7(7) 3_666 3_666
C24 C22 C21 88.6(5) . 3_666
C23 C22 C21 157.1(7) . 3_666
C23 C22 C21 52.8(5) 3_666 3_666
C22 C22 C19 95.2(7) 3_666 3_666
C24 C22 C19 172.6(6) . 3_666
C23 C22 C19 73.7(5) . 3_666
C23 C22 C19 108.7(5) 3_666 3_666
C21 C22 C19 84.1(5) 3_666 3_666
C22 C22 C24 46.3(5) 3_666 3_666
C24 C22 C24 134.3(6) . 3_666
C23 C22 C24 59.4(5) . 3_666
C23 C22 C24 83.5(5) 3_666 3_666
C21 C22 C24 101.5(5) 3_666 3_666
C19 C22 C24 49.2(3) 3_666 3_666
C22 C23 C21 111.5(7) . .
C22 C23 C22 50.8(6) . 3_666
C21 C23 C22 66.4(5) . 3_666
C22 C23 C24 72.9(5) . 3_666
C21 C23 C24 85.6(6) . 3_666
C22 C23 C24 48.0(4) 3_666 3_666
C22 C24 C19 111.5(6) . .
C22 C24 C23 64.5(5) . 3_666
C19 C24 C23 77.6(5) . 3_666
C22 C24 C22 45.7(6) . 3_666
C19 C24 C22 66.4(4) . 3_666
C23 C24 C22 47.8(4) 3_666 3_666
N2 C25 C26 115.2(5) . .
N2 C25 C28 110.0(5) . .
C26 C25 C28 114.2(5) . .
C27 C26 C25 115.6(6) . .
C26 C27 C30 105.1(6) . .
C29 C28 C25 108.6(6) . .
C29 C29 C30 77.1(11) 3_756 3_756
C29 C29 C30 70.5(10) 3_756 .
C30 C29 C30 147.6(6) 3_756 .
C29 C29 C28 129.1(17) 3_756 .
C30 C29 C28 91.7(6) 3_756 .
C30 C29 C28 108.6(7) . .
C29 C30 C29 32.4(6) 3_756 .
C29 C30 C27 98.1(7) 3_756 .
C29 C30 C27 116.0(7) . .
O15 C31 C32 120.1(6) . .
O15 C31 H31A 107.3 . .
C32 C31 H31A 107.3 . .
O15 C31 H31B 107.3 . .
C32 C31 H31B 107.3 . .
H31A C31 H31B 106.9 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O16 C33 C34 130.1(8) . .
O16 C33 H33A 104.8 . .
C34 C33 H33A 104.8 . .
O16 C33 H33B 104.7 . .
C34 C33 H33B 104.7 . .
H33A C33 H33B 105.8 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.272(3) 3_676
Cd1 O4 2.316(2) .
Cd1 O14 2.355(3) .
Cd1 O9 2.370(3) 4_575
Cd1 O7 2.368(3) .
Cd1 O10 2.408(3) 4_575
Cd1 O8 2.580(4) .
Cd1 C17 2.703(4) 4_575
Cd2 O11 2.303(3) 4_676
Cd2 O12 2.310(4) 2_656
Cd2 O2 2.320(3) .
Cd2 O13 2.371(4) .
Cd2 O6 2.411(3) 4_576
Cd2 O1 2.441(3) .
Cd2 O5 2.562(4) 4_576
N1 C19 1.422(8) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
N2 C25 1.440(8) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
O1 C1 1.266(5) .
O2 C1 1.237(4) .
O3 C9 1.253(5) .
O3 Cd1 2.272(3) 3_676
O4 C9 1.274(4) .
O5 C8 1.214(5) .
O5 Cd2 2.562(4) 4_575
O6 C8 1.307(5) .
O6 Cd2 2.411(3) 4_575
O7 C10 1.237(5) .
O8 C10 1.286(5) .
O9 C17 1.246(5) .
O9 Cd1 2.370(3) 4_576
O10 C17 1.216(6) .
O10 Cd1 2.408(3) 4_576
O11 C18 1.256(5) .
O11 Cd2 2.303(3) 4_475
O12 C18 1.194(6) .
O12 Cd2 2.310(4) 2_646
O15 C31 1.247(7) .
O15 H15 0.8200 .
O16 C33 1.312(10) .
O16 H16 0.8200 .
C1 C2 1.557(5) .
C2 C7 1.364(5) .
C2 C3 1.383(6) .
C3 C4 1.347(5) .
C3 H3 0.9300 .
C4 C5 1.378(5) .
C4 C8 1.527(6) .
C5 C6 1.387(5) .
C5 H5 0.9300 .
C6 C7 1.363(5) .
C6 C9 1.497(5) .
C7 H7 0.9300 .
C10 C11 1.459(6) .
C11 C16 1.342(6) .
C11 C12 1.494(6) .
C12 C13 1.290(7) .
C12 H12 0.9300 .
C13 C14 1.413(6) .
C13 C17 1.515(6) .
C14 C15 1.479(6) .
C14 H14 0.9300 .
C15 C16 1.329(7) .
C15 C18 1.501(6) .
C16 H16 0.9300 .
C17 Cd1 2.703(4) 4_576
C19 C20 1.608(8) .
C19 C24 1.634(10) .
C19 C22 1.977(10) 3_666
C20 C21 1.410(11) .
C21 C23 1.561(12) .
C21 C22 1.797(11) 3_666
C22 C22 1.393(17) 3_666
C22 C24 1.409(10) .
C22 C23 1.508(10) .
C22 C23 1.712(11) 3_666
C22 C21 1.797(11) 3_666
C22 C19 1.977(10) 3_666
C22 C24 1.947(10) 3_666
C23 C22 1.712(11) 3_666
C23 C24 1.753(11) 3_666
C24 C23 1.753(11) 3_666
C24 C22 1.947(10) 3_666
C25 C26 1.541(8) .
C25 C28 1.532(9) .
C26 C27 1.414(10) .
C27 C30 1.504(11) .
C28 C29 1.508(11) .
C29 C29 0.810(15) 3_756
C29 C30 1.427(10) 3_756
C29 C30 1.475(10) .
C30 C29 1.427(10) 3_756
C31 C32 1.445(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.347(10) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
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
N1 H1A O9 0.89 2.68 3.190(6) 117.1 4_575
N1 H1B O15 0.89 2.10 2.936(6) 156.6 2_655
N1 H1C O18 0.89 1.82 2.703(6) 170.5 .
N2 H2A O11 0.89 1.95 2.797(6) 159.4 3_666
N2 H2B O16 0.89 2.21 2.860(7) 129.5 3_766
N2 H2B O2 0.89 2.22 2.856(6) 127.6 2_746
N2 H2C O17 0.89 2.00 2.740(7) 139.8 .
O15 H15 N1 0.82 2.16 2.936(6) 157.1 2_645
O16 H16 N2 0.82 2.15 2.860(7) 145.8 3_766
