#------------------------------------------------------------------------------
#$Date: 2019-11-22 19:08:41 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231282 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/63/4516383.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_4516383
loop_
_publ_author_name
'Li, Xiaoju'
'Sun, Xiaofei'
'Li, Xinxiong'
'Fu, Zhihua'
'Su, Yanqing'
'Xu, Gang'
_publ_section_title
;
 Porous Cadmium(II) Anionic Metal--Organic Frameworks Based on Aromatic
 Tricarboxylate Ligands: Encapsulation of Protonated Flexible
 Bis(2-methylimidazolyl) Ligands and Proton Conductivity
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4543
_journal_paper_doi               10.1021/acs.cgd.5b00799
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C36 H26 Cd2 N2 O14.5'
_chemical_formula_weight         943.39
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 110.296(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.926(6)
_cell_length_b                   16.590(7)
_cell_length_c                   16.181(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3506(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'rigaku MM007 CCD'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26948
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.8607
_exptl_absorpt_correction_T_min  0.7559
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0407
_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)+(0.0346P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                6125
_reflns_number_total             7972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00799_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C36 H26 Cd2 N2 O14.50'
_cod_database_code               4516383
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 0.291522(18) 0.499074(14) 0.142024(15) 0.02793(8) Uani 1 1 d .
Cd2 Cd 0.418914(18) 0.504161(13) 0.373505(14) 0.02477(8) Uani 1 1 d .
O1 O 1.26894(16) 0.57761(14) 0.31720(15) 0.0346(6) Uani 1 1 d .
O2 O 1.16677(17) 0.55185(16) 0.17982(15) 0.0373(6) Uani 1 1 d .
O3 O 0.83909(18) 0.62677(17) 0.36021(15) 0.0432(7) Uani 1 1 d .
O4 O 0.69717(18) 0.90443(14) 0.23198(16) 0.0361(6) Uani 1 1 d .
O5 O 0.54441(18) 0.87243(14) 0.13729(15) 0.0387(6) Uani 1 1 d .
O6 O 0.4761(2) 0.51847(14) 0.25054(17) 0.0402(6) Uani 1 1 d .
O7 O 0.38976(19) 0.61400(16) 0.16068(16) 0.0444(7) Uani 1 1 d .
O8 O 0.34638(18) 0.39060(15) 0.08587(16) 0.0400(6) Uani 1 1 d .
O9 O 0.17953(18) 0.39858(15) 0.05386(17) 0.0436(7) Uani 1 1 d .
O10 O 0.49016(17) 0.11780(14) 0.08315(15) 0.0358(6) Uani 1 1 d .
O11 O 0.3929(2) 0.01991(14) 0.00380(15) 0.0355(6) Uani 1 1 d .
O12 O 0.03597(17) 0.14084(16) -0.10090(15) 0.0405(6) Uani 1 1 d .
O13 O -0.0658(2) 0.0920(3) -0.50861(18) 0.0859(13) Uani 1 1 d .
H13 H -0.0955 0.0821 -0.5609 0.103 Uiso 1 1 calc R
O14 O -0.22023(19) 0.06690(18) -0.50173(16) 0.0478(7) Uani 1 1 d .
N1 N 0.6692(3) 0.2402(2) 0.1761(2) 0.0499(9) Uani 1 1 d .
N2 N 0.5873(2) 0.33868(17) 0.09813(19) 0.0353(7) Uani 1 1 d .
C1 C 1.1810(3) 0.57138(19) 0.2587(2) 0.0290(7) Uani 1 1 d .
C2 C 1.0985(3) 0.5962(2) 0.3709(2) 0.0369(9) Uani 1 1 d .
H2 H 1.1626 0.5912 0.4145 0.044 Uiso 1 1 calc R
C3 C 1.0144(3) 0.6098(2) 0.3950(2) 0.0403(9) Uani 1 1 d .
H3 H 1.0214 0.6128 0.4542 0.048 Uiso 1 1 calc R
C4 C 0.9200(3) 0.6187(2) 0.3305(2) 0.0327(8) Uani 1 1 d .
C5 C 0.9093(3) 0.6148(2) 0.2426(2) 0.0364(9) Uani 1 1 d .
H5 H 0.8454 0.6224 0.1993 0.044 Uiso 1 1 calc R
C6 C 0.9936(3) 0.5997(2) 0.2191(2) 0.0351(8) Uani 1 1 d .
H6 H 0.9863 0.5959 0.1598 0.042 Uiso 1 1 calc R
C7 C 1.0900(2) 0.5899(2) 0.2836(2) 0.0286(7) Uani 1 1 d .
C8 C 0.7454(3) 0.6568(2) 0.3037(2) 0.0317(8) Uani 1 1 d .
C9 C 0.7370(2) 0.7369(2) 0.2779(2) 0.0298(7) Uani 1 1 d .
H9 H 0.7944 0.7701 0.2945 0.036 Uiso 1 1 calc R
C10 C 0.6418(2) 0.7669(2) 0.2271(2) 0.0274(7) Uani 1 1 d .
C11 C 0.5571(2) 0.7170(2) 0.2054(2) 0.0275(7) Uani 1 1 d .
H11 H 0.4935 0.7368 0.1705 0.033 Uiso 1 1 calc R
C12 C 0.5657(2) 0.6375(2) 0.2350(2) 0.0279(7) Uani 1 1 d .
C13 C 0.6613(3) 0.6069(2) 0.2840(2) 0.0327(8) Uani 1 1 d .
H13A H 0.6685 0.5536 0.3031 0.039 Uiso 1 1 calc R
C14 C 0.6280(3) 0.8536(2) 0.1980(2) 0.0312(8) Uani 1 1 d .
C15 C 0.4710(3) 0.5872(2) 0.2149(2) 0.0319(8) Uani 1 1 d .
C16 C 0.2575(3) 0.3621(2) 0.0527(2) 0.0329(8) Uani 1 1 d .
C17 C 0.2444(2) 0.2791(2) 0.0135(2) 0.0290(7) Uani 1 1 d .
C18 C 0.1468(2) 0.2493(2) -0.0324(2) 0.0317(8) Uani 1 1 d .
H18 H 0.0898 0.2823 -0.0435 0.038 Uiso 1 1 calc R
C19 C 0.1355(3) 0.1704(2) -0.0613(2) 0.0329(8) Uani 1 1 d .
C20 C 0.2191(3) 0.1192(2) -0.0439(2) 0.0312(8) Uani 1 1 d .
H20 H 0.2103 0.0661 -0.0635 0.037 Uiso 1 1 calc R
C21 C 0.3162(2) 0.14870(19) 0.00342(19) 0.0269(7) Uani 1 1 d .
C22 C 0.3287(2) 0.2287(2) 0.0307(2) 0.0296(7) Uani 1 1 d .
H22 H 0.3940 0.2486 0.0606 0.036 Uiso 1 1 calc R
C23 C 0.4054(3) 0.0923(2) 0.0307(2) 0.0289(7) Uani 1 1 d .
C24 C -0.0002(3) 0.1286(2) -0.1912(2) 0.0335(8) Uani 1 1 d .
C25 C -0.1025(3) 0.1078(3) -0.2283(2) 0.0427(10) Uani 1 1 d .
H25 H -0.1428 0.1029 -0.1931 0.051 Uiso 1 1 calc R
C26 C -0.1438(3) 0.0947(3) -0.3172(2) 0.0425(10) Uani 1 1 d .
H26 H -0.2124 0.0803 -0.3422 0.051 Uiso 1 1 calc R
C27 C -0.0851(3) 0.1025(2) -0.3706(2) 0.0365(8) Uani 1 1 d .
C28 C 0.0174(3) 0.1217(3) -0.3321(2) 0.0467(11) Uani 1 1 d .
H28 H 0.0583 0.1254 -0.3667 0.056 Uiso 1 1 calc R
C29 C 0.0593(3) 0.1356(3) -0.2427(2) 0.0460(10) Uani 1 1 d .
H29 H 0.1280 0.1497 -0.2173 0.055 Uiso 1 1 calc R
C30 C -0.1306(3) 0.0857(2) -0.4659(2) 0.0419(9) Uani 1 1 d .
C32 C 0.5888(3) 0.3513(3) 0.1834(2) 0.0470(10) Uani 1 1 d .
H32 H 0.5597 0.3942 0.2034 0.056 Uiso 1 1 calc R
C33 C 0.6407(3) 0.2894(3) 0.2307(3) 0.0496(11) Uani 1 1 d .
H33 H 0.6549 0.2813 0.2907 0.060 Uiso 1 1 calc R
C34 C 0.6499(4) 0.2339(3) 0.0165(3) 0.0653(14) Uani 1 1 d .
H34A H 0.5859 0.2120 -0.0212 0.098 Uiso 1 1 calc R
H34B H 0.6998 0.1915 0.0349 0.098 Uiso 1 1 calc R
H34C H 0.6730 0.2741 -0.0149 0.098 Uiso 1 1 calc R
C35 C 0.5318(3) 0.3884(2) 0.0193(2) 0.0407(9) Uani 1 1 d .
H35A H 0.4613 0.3702 -0.0050 0.049 Uiso 1 1 calc R
H35B H 0.5629 0.3803 -0.0251 0.049 Uiso 1 1 calc R
C36 C 0.5331(3) 0.4767(2) 0.0402(2) 0.0398(9) Uani 1 1 d .
H36A H 0.6029 0.4967 0.0585 0.048 Uiso 1 1 calc R
H36B H 0.5078 0.4848 0.0883 0.048 Uiso 1 1 calc R
C37 C 0.6360(3) 0.2708(2) 0.0949(3) 0.0410(9) Uani 1 1 d .
O1W O 0.3016(8) -0.0829(6) 0.1017(6) 0.138(4) Uani 0.50 1 d P
H1 H 0.704(3) 0.192(3) 0.190(3) 0.070(15) Uiso 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
O2 Cd1 O8 146.28(9) 1_455 .
O2 Cd1 O7 97.11(10) 1_455 .
O8 Cd1 O7 116.26(10) . .
O2 Cd1 O9 91.64(9) 1_455 .
O8 Cd1 O9 56.42(9) . .
O7 Cd1 O9 152.97(9) . .
O2 Cd1 O14 88.24(9) 1_455 2_554
O8 Cd1 O14 94.53(10) . 2_554
O7 Cd1 O14 76.68(9) . 2_554
O9 Cd1 O14 78.09(10) . 2_554
O2 Cd1 O4 81.86(9) 1_455 2_645
O8 Cd1 O4 83.97(9) . 2_645
O7 Cd1 O4 122.60(8) . 2_645
O9 Cd1 O4 83.89(9) . 2_645
O14 Cd1 O4 159.16(8) 2_554 2_645
O2 Cd1 O6 117.04(9) 1_455 .
O8 Cd1 O6 88.69(8) . .
O7 Cd1 O6 53.27(8) . .
O9 Cd1 O6 141.56(8) . .
O14 Cd1 O6 124.66(8) 2_554 .
O4 Cd1 O6 76.15(8) 2_645 .
O2 Cd1 C16 118.80(10) 1_455 .
O8 Cd1 C16 28.34(9) . .
O7 Cd1 C16 140.15(11) . .
O9 Cd1 C16 28.14(9) . .
O14 Cd1 C16 87.12(10) 2_554 .
O4 Cd1 C16 81.75(10) 2_645 .
O6 Cd1 C16 115.20(9) . .
O10 Cd2 O5 135.81(9) 2_655 2_645
O10 Cd2 O11 96.37(9) 2_655 4_566
O5 Cd2 O11 90.84(9) 2_645 4_566
O10 Cd2 O1 90.87(9) 2_655 1_455
O5 Cd2 O1 132.41(8) 2_645 1_455
O11 Cd2 O1 92.56(9) 4_566 1_455
O10 Cd2 O6 82.09(9) 2_655 .
O5 Cd2 O6 83.27(9) 2_645 .
O11 Cd2 O6 169.56(9) 4_566 .
O1 Cd2 O6 97.77(9) 1_455 .
O10 Cd2 O4 157.43(8) 2_655 2_645
O5 Cd2 O4 54.76(8) 2_645 2_645
O11 Cd2 O4 103.85(9) 4_566 2_645
O1 Cd2 O4 78.45(8) 1_455 2_645
O6 Cd2 O4 79.78(9) . 2_645
O10 Cd2 C14 157.80(10) 2_655 2_645
O5 Cd2 C14 27.54(9) 2_645 2_645
O11 Cd2 C14 97.99(9) 4_566 2_645
O1 Cd2 C14 105.28(10) 1_455 2_645
O6 Cd2 C14 80.72(9) . 2_645
O4 Cd2 C14 27.22(8) 2_645 2_645
C1 O1 Cd2 139.3(2) . 1_655
C1 O2 Cd1 121.2(2) . 1_655
C4 O3 C8 119.8(3) . .
C14 O4 Cd2 86.0(2) . 2_655
C14 O4 Cd1 126.4(2) . 2_655
Cd2 O4 Cd1 89.10(8) 2_655 2_655
C14 O5 Cd2 97.2(2) . 2_655
C15 O6 Cd2 119.0(2) . .
C15 O6 Cd1 85.3(2) . .
Cd2 O6 Cd1 90.77(9) . .
C15 O7 Cd1 98.6(2) . .
C16 O8 Cd1 92.9(2) . .
C16 O9 Cd1 87.5(2) . .
C23 O10 Cd2 102.9(2) . 2_645
C23 O11 Cd2 115.7(2) . 4_565
C24 O12 C19 118.4(3) . .
C30 O14 Cd1 125.7(3) . 2_544
C37 N1 C33 109.4(3) . .
C37 N2 C32 109.6(3) . .
C37 N2 C35 123.9(3) . .
C32 N2 C35 126.3(3) . .
O2 C1 O1 123.2(3) . .
O2 C1 C7 118.4(3) . .
O1 C1 C7 118.3(3) . .
C3 C2 C7 121.6(3) . .
C2 C3 C4 119.2(3) . .
C3 C4 O3 115.4(3) . .
C3 C4 C5 120.7(3) . .
O3 C4 C5 123.8(3) . .
C6 C5 C4 119.7(3) . .
C5 C6 C7 120.4(3) . .
C2 C7 C6 118.4(3) . .
C2 C7 C1 120.9(3) . .
C6 C7 C1 120.7(3) . .
C13 C8 C9 122.0(3) . .
C13 C8 O3 117.5(3) . .
C9 C8 O3 120.0(3) . .
C8 C9 C10 119.1(3) . .
C11 C10 C9 119.4(3) . .
C11 C10 C14 119.2(3) . .
C9 C10 C14 121.3(3) . .
C10 C11 C12 121.0(3) . .
C13 C12 C11 119.6(3) . .
C13 C12 C15 121.2(3) . .
C11 C12 C15 119.2(3) . .
C8 C13 C12 118.8(3) . .
O4 C14 O5 122.0(3) . .
O4 C14 C10 120.7(3) . .
O5 C14 C10 117.3(3) . .
O4 C14 Cd2 66.81(18) . 2_655
O5 C14 Cd2 55.25(17) . 2_655
C10 C14 Cd2 172.3(2) . 2_655
O7 C15 O6 122.3(3) . .
O7 C15 C12 118.0(3) . .
O6 C15 C12 119.7(3) . .
O9 C16 O8 122.9(3) . .
O9 C16 C17 118.2(3) . .
O8 C16 C17 118.9(3) . .
O9 C16 Cd1 64.36(19) . .
O8 C16 Cd1 58.72(18) . .
C17 C16 Cd1 172.5(2) . .
C22 C17 C18 119.6(3) . .
C22 C17 C16 119.8(3) . .
C18 C17 C16 120.3(3) . .
C19 C18 C17 119.5(3) . .
C18 C19 C20 121.5(3) . .
C18 C19 O12 117.8(3) . .
C20 C19 O12 120.5(3) . .
C19 C20 C21 118.9(3) . .
C22 C21 C20 120.1(3) . .
C22 C21 C23 120.3(3) . .
C20 C21 C23 119.5(3) . .
C17 C22 C21 120.4(3) . .
O10 C23 O11 122.1(3) . .
O10 C23 C21 118.5(3) . .
O11 C23 C21 119.3(3) . .
C29 C24 C25 120.5(3) . .
C29 C24 O12 123.6(3) . .
C25 C24 O12 115.9(3) . .
C26 C25 C24 119.3(4) . .
C25 C26 C27 121.1(3) . .
C28 C27 C26 118.8(3) . .
C28 C27 C30 121.1(4) . .
C26 C27 C30 120.0(3) . .
C29 C28 C27 120.5(4) . .
C24 C29 C28 119.9(3) . .
O14 C30 O13 123.1(4) . .
O14 C30 C27 122.8(4) . .
O13 C30 C27 114.1(3) . .
C33 C32 N2 105.8(4) . .
C32 C33 N1 108.1(4) . .
N2 C35 C36 112.7(3) . .
C35 C36 C36 110.3(4) . 3_665
N2 C37 N1 107.0(4) . .
N2 C37 C34 127.3(3) . .
N1 C37 C34 125.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.213(2) 1_455
Cd1 O8 2.265(2) .
Cd1 O7 2.305(3) .
Cd1 O9 2.388(3) .
Cd1 O14 2.417(3) 2_554
Cd1 O4 2.535(3) 2_645
Cd1 O6 2.581(3) .
Cd1 C16 2.646(4) .
Cd2 O10 2.243(2) 2_655
Cd2 O5 2.265(3) 2_645
Cd2 O11 2.295(2) 4_566
Cd2 O1 2.314(2) 1_455
Cd2 O6 2.397(3) .
Cd2 O4 2.520(2) 2_645
Cd2 C14 2.735(4) 2_645
O1 C1 1.266(4) .
O1 Cd2 2.314(2) 1_655
O2 C1 1.264(4) .
O2 Cd1 2.213(2) 1_655
O3 C4 1.377(4) .
O3 C8 1.399(4) .
O4 C14 1.254(4) .
O4 Cd2 2.520(2) 2_655
O4 Cd1 2.535(3) 2_655
O5 C14 1.275(4) .
O5 Cd2 2.265(3) 2_655
O6 C15 1.268(4) .
O7 C15 1.248(4) .
O8 C16 1.258(4) .
O9 C16 1.249(4) .
O10 C23 1.264(4) .
O10 Cd2 2.244(2) 2_645
O11 C23 1.269(4) .
O11 Cd2 2.295(2) 4_565
O12 C24 1.386(4) .
O12 C19 1.399(4) .
O13 C30 1.318(5) .
O14 C30 1.220(4) .
O14 Cd1 2.417(3) 2_544
N1 C37 1.332(5) .
N1 C33 1.360(5) .
N2 C37 1.324(4) .
N2 C32 1.389(5) .
N2 C35 1.489(4) .
C1 C7 1.488(5) .
C2 C3 1.374(5) .
C2 C7 1.381(5) .
C3 C4 1.375(5) .
C4 C5 1.379(5) .
C5 C6 1.378(5) .
C6 C7 1.395(4) .
C8 C13 1.379(5) .
C8 C9 1.386(5) .
C9 C10 1.388(4) .
C10 C11 1.382(4) .
C10 C14 1.505(5) .
C11 C12 1.394(4) .
C12 C13 1.388(4) .
C12 C15 1.498(5) .
C14 Cd2 2.735(4) 2_655
C16 C17 1.501(5) .
C17 C22 1.388(4) .
C17 C18 1.394(4) .
C18 C19 1.380(5) .
C19 C20 1.388(5) .
C20 C21 1.391(4) .
C21 C22 1.391(4) .
C21 C23 1.494(4) .
C24 C29 1.369(5) .
C24 C25 1.384(5) .
C25 C26 1.369(5) .
C26 C27 1.387(5) .
C27 C28 1.382(5) .
C27 C30 1.477(5) .
C28 C29 1.379(5) .
C32 C33 1.334(5) .
C34 C37 1.481(5) .
C35 C36 1.503(5) .
C36 C36 1.518(7) 3_665
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 H1 O1 0.93(4) 1.94(5) 2.823(4) 158(4) 2_745
O13 H13 O2 0.82 1.90 2.719(4) 176.0 2_644
