#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/84/2018408.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018408
loop_
_publ_author_name
'Fan, Chunhua'
'Yue, Yanfeng'
'Lu, Zhengliang'
_publ_section_title
;
 A novel three-dimensional CdII coordination polymer:
 poly[[aquabis(2,2'-bipyridine)(μ₅-pyrazol-1-ide-3,5-dicarboxylato)(μ₄-pyrazol-1-ide-3,5-dicarboxylato)(μ₃-pyrazole-3,5-dicarboxylato)tetracadmium(II)]
 dihydrate]
;
_journal_coeditor_code           DT3011
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m76
_journal_page_last               m79
_journal_paper_doi               10.1107/S0108270112005525
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cd4 (C5 H2 N2 O4) (C5 H N2 O4)2 (C10 H8 N2)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C35 H22 Cd4 N10 O13, 2(H2 O)'
_chemical_formula_sum            'C35 H26 Cd4 N10 O15'
_chemical_formula_weight         1276.26
_chemical_name_systematic
;
poly[[aquabis(2,2'-bipyridine)(μ₅-pyrazol-1-ide-3,5-dicarboxylato)(μ₄-
pyrazol-1-ide-3,5-dicarboxylato)(μ₃-pyrazole-3,5-
dicarboxylato)tetracadmium(II)] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.574(3)
_cell_length_b                   16.197(3)
_cell_length_c                   16.928(3)
_cell_measurement_reflns_used    49694
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.26
_cell_volume                     4032.4(15)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XP IN SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38399
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9211
_refine_ls_number_restraints     656
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+6.8969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                8760
_reflns_number_total             9211
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dt3011.cif
_cod_data_source_block           I
_cod_original_cell_volume        4032.3(14)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018408
_cod_database_fobs_code          2018408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cd Cd1 0.70024(2) 0.676520(18) 0.505581(19) 0.02253(9) Uani d . 1 1
Cd Cd2 0.814615(18) 0.893103(16) 0.274573(16) 0.01671(8) Uani d . 1 1
Cd Cd3 0.725505(19) 1.128017(16) 0.256542(18) 0.01986(9) Uani d . 1 1
Cd Cd4 1.04689(2) 0.746181(17) 0.23133(2) 0.02443(9) Uani d . 1 1
N N1 0.6734(2) 1.0167(2) 0.3063(2) 0.0198(6) Uani d . 1 1
N N2 0.7095(2) 0.9416(2) 0.3294(2) 0.0192(6) Uani d . 1 1
N N3 0.9234(3) 1.1104(2) 0.4372(2) 0.0275(8) Uani d . 1 1
H H3A 0.9321 1.0580 0.4370 0.033 Uiso calc RU 1 1
N N4 0.8604(2) 1.1513(2) 0.3767(2) 0.0252(7) Uani d . 1 1
N N5 0.9052(2) 0.9069(2) 0.1913(2) 0.0199(6) Uani d . 1 1
N N6 0.9643(2) 0.8572(2) 0.1723(2) 0.0210(6) Uani d . 1 1
N N7 0.8107(3) 0.7382(3) 0.6186(3) 0.0374(9) Uani d . 1 1
N N8 0.8290(3) 0.5933(3) 0.5474(2) 0.0311(8) Uani d . 1 1
N N9 1.1690(3) 0.6725(3) 0.3202(3) 0.0438(11) Uani d . 1 1
N N10 1.1351(3) 0.8339(3) 0.3380(3) 0.0384(9) Uani d . 1 1
O O1 0.4898(3) 1.1192(2) 0.3466(3) 0.0381(8) Uani d U 1 1
O O2 0.5762(2) 1.15871(19) 0.2730(2) 0.0308(7) Uani d U 1 1
O O3 0.7583(2) 0.7894(2) 0.4154(2) 0.0359(7) Uani d U 1 1
O O4 0.6296(3) 0.7898(2) 0.4440(2) 0.0352(7) Uani d U 1 1
O O5 0.8185(2) 1.36687(19) 0.3612(2) 0.0347(8) Uani d U 1 1
O O6 0.7483(2) 1.26534(18) 0.27902(19) 0.0268(6) Uani d U 1 1
O O7 1.0683(2) 1.0599(2) 0.5824(2) 0.0364(8) Uani d U 1 1
O O8 1.0682(2) 1.18431(19) 0.6353(2) 0.0289(6) Uani d U 1 1
O O9 0.8074(2) 1.03199(18) 0.2196(2) 0.0260(6) Uani d U 1 1
O O10 0.8393(2) 1.11416(19) 0.1277(2) 0.0283(6) Uani d U 1 1
O O11 1.1039(2) 0.7896(2) 0.1270(2) 0.0311(7) Uani d U 1 1
O O12 1.0987(3) 0.8952(2) 0.0419(2) 0.0337(7) Uani d U 1 1
O O1W 0.6411(2) 1.16531(19) 0.12419(19) 0.0260(6) Uani d DU 1 1
H H1A 0.6180 1.2100 0.1344 0.039 Uiso d RDU 1 1
H H1B 0.6762 1.1849 0.0995 0.039 Uiso d RDU 1 1
C C1 0.6030(3) 1.0268(2) 0.3354(2) 0.0213(7) Uani d U 1 1
C C2 0.5914(3) 0.9565(2) 0.3776(3) 0.0237(7) Uani d U 1 1
H H2A 0.5480 0.9466 0.4033 0.028 Uiso calc RU 1 1
C C3 0.6603(3) 0.9042(2) 0.3723(2) 0.0201(7) Uani d U 1 1
C C4 0.5531(3) 1.1058(2) 0.3179(3) 0.0241(8) Uani d U 1 1
C C5 0.6859(3) 0.8219(2) 0.4123(3) 0.0230(8) Uani d U 1 1
C C6 0.8703(3) 1.2310(2) 0.3999(3) 0.0240(8) Uani d U 1 1
C C7 0.9391(3) 1.2398(3) 0.4764(3) 0.0279(9) Uani d U 1 1
H H7A 0.9590 1.2884 0.5061 0.034 Uiso calc R 1 1
C C8 0.9715(3) 1.1616(3) 0.4986(3) 0.0266(8) Uani d U 1 1
C C9 0.8094(3) 1.2929(3) 0.3443(2) 0.0229(7) Uani d U 1 1
C C10 1.0414(3) 1.1318(3) 0.5769(3) 0.0250(8) Uani d U 1 1
C C11 0.9058(3) 0.9807(2) 0.1535(2) 0.0199(7) Uani d U 1 1
C C12 0.9671(3) 0.9788(3) 0.1091(3) 0.0237(7) Uani d U 1 1
H H12B 0.9807 1.0207 0.0776 0.028 Uiso calc R 1 1
C C13 1.0029(3) 0.8997(3) 0.1233(3) 0.0225(7) Uani d U 1 1
C C14 0.8472(3) 1.0474(2) 0.1663(2) 0.0195(7) Uani d U 1 1
C C15 1.0737(3) 0.8583(3) 0.0959(3) 0.0220(7) Uani d U 1 1
C C16 0.8900(4) 0.6989(4) 0.6507(3) 0.0392(10) Uani d U 1 1
C C17 0.9599(5) 0.7324(5) 0.7163(5) 0.0591(15) Uani d U 1 1
H H17A 1.0153 0.7052 0.7375 0.071 Uiso calc RU 1 1
C C18 0.9458(6) 0.8076(5) 0.7500(5) 0.0690(17) Uani d U 1 1
H H18A 0.9906 0.8300 0.7959 0.083 Uiso calc RU 1 1
C C19 0.8657(6) 0.8476(5) 0.7150(5) 0.0642(16) Uani d U 1 1
H H19A 0.8560 0.8992 0.7348 0.077 Uiso calc RU 1 1
C C20 0.7987(5) 0.8108(4) 0.6495(4) 0.0538(14) Uani d U 1 1
H H20A 0.7434 0.8378 0.6265 0.065 Uiso calc RU 1 1
C C21 0.8992(4) 0.6177(3) 0.6129(3) 0.0345(9) Uani d U 1 1
C C22 0.9771(4) 0.5694(4) 0.6432(4) 0.0472(12) Uani d U 1 1
H H22A 1.0258 0.5874 0.6885 0.057 Uiso calc RU 1 1
C C23 0.9816(4) 0.4953(4) 0.6060(4) 0.0522(13) Uani d U 1 1
H H23A 1.0328 0.4619 0.6265 0.063 Uiso calc RU 1 1
C C24 0.9106(5) 0.4709(4) 0.5388(4) 0.0505(13) Uani d U 1 1
H H24A 0.9127 0.4211 0.5120 0.061 Uiso calc RU 1 1
C C25 0.8355(4) 0.5214(3) 0.5110(3) 0.0427(11) Uani d U 1 1
H H25A 0.7870 0.5046 0.4649 0.051 Uiso calc RU 1 1
C C26 1.2278(4) 0.7132(5) 0.3841(4) 0.0492(12) Uani d U 1 1
C C27 1.3070(5) 0.6744(6) 0.4337(5) 0.0686(17) Uani d U 1 1
H H27A 1.3488 0.7027 0.4774 0.082 Uiso calc RU 1 1
C C28 1.3227(6) 0.5925(6) 0.4169(5) 0.0710(17) Uani d U 1 1
H H28A 1.3749 0.5657 0.4502 0.085 Uiso calc RU 1 1
C C29 1.2631(5) 0.5523(5) 0.3531(5) 0.0665(17) Uani d U 1 1
H H29A 1.2731 0.4977 0.3414 0.080 Uiso calc RU 1 1
C C30 1.1860(5) 0.5941(5) 0.3050(5) 0.0587(15) Uani d U 1 1
H H30A 1.1445 0.5667 0.2604 0.070 Uiso calc RU 1 1
C C31 1.2058(4) 0.7994(4) 0.3978(4) 0.0463(11) Uani d U 1 1
C C32 1.2540(5) 0.8443(5) 0.4676(4) 0.0613(15) Uani d U 1 1
H H32A 1.3022 0.8200 0.5091 0.074 Uiso calc RU 1 1
C C33 1.2304(5) 0.9254(5) 0.4758(4) 0.0643(16) Uani d U 1 1
H H33A 1.2618 0.9558 0.5231 0.077 Uiso calc RU 1 1
C C34 1.1595(5) 0.9606(5) 0.4126(4) 0.0577(15) Uani d U 1 1
H H34A 1.1436 1.0155 0.4157 0.069 Uiso calc RU 1 1
C C35 1.1131(4) 0.9128(4) 0.3455(4) 0.0457(11) Uani d U 1 1
H H35A 1.0645 0.9359 0.3035 0.055 Uiso calc RU 1 1
O O2W 0.4685(4) 0.8415(5) 0.4745(4) 0.0890(18) Uani d DU 1 1
H H2C 0.5156 0.8208 0.4675 0.134 Uiso d RDU 1 1
H H2D 0.4802 0.8542 0.5256 0.134 Uiso d RDU 1 1
O O3W 0.3652(7) 0.9955(8) 0.3855(7) 0.156(3) Uani d DU 1 1
H H3E 0.3998 1.0299 0.3729 0.233 Uiso d RDU 1 1
H H3F 0.3934 0.9522 0.4087 0.233 Uiso d RDU 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O12 Cd1 O4 4_576 . 106.07(14)
O12 Cd1 N8 4_576 . 103.62(15)
O4 Cd1 N8 . . 150.26(14)
O12 Cd1 N7 4_576 . 113.52(15)
O4 Cd1 N7 . . 98.58(16)
N8 Cd1 N7 . . 70.70(16)
O12 Cd1 O10 4_576 2_645 93.20(12)
O4 Cd1 O10 . 2_645 88.37(13)
N8 Cd1 O10 . 2_645 88.31(13)
N7 Cd1 O10 . 2_645 148.88(14)
O12 Cd1 O3 4_576 . 155.69(13)
O4 Cd1 O3 . . 52.01(11)
N8 Cd1 O3 . . 98.51(13)
N7 Cd1 O3 . . 83.17(14)
O10 Cd1 O3 2_645 . 77.38(11)
N2 Cd2 N5 . . 151.99(12)
N2 Cd2 O8 . 3_776 115.78(12)
N5 Cd2 O8 . 3_776 86.98(12)
N2 Cd2 O6 . 2_645 101.41(12)
N5 Cd2 O6 . 2_645 96.36(12)
O8 Cd2 O6 3_776 2_645 85.17(11)
N2 Cd2 O9 . . 83.50(10)
N5 Cd2 O9 . . 68.68(11)
O8 Cd2 O9 3_776 . 132.87(11)
O6 Cd2 O9 2_645 . 135.34(11)
N2 Cd2 O5 . 2_645 86.82(12)
N5 Cd2 O5 . 2_645 86.86(13)
O8 Cd2 O5 3_776 2_645 136.48(11)
O6 Cd2 O5 2_645 2_645 52.88(10)
O9 Cd2 O5 . 2_645 83.60(11)
N2 Cd2 O7 . 3_776 84.16(12)
N5 Cd2 O7 . 3_776 99.02(13)
O8 Cd2 O7 3_776 3_776 52.59(11)
O6 Cd2 O7 2_645 3_776 133.68(10)
O9 Cd2 O7 . 3_776 90.86(11)
O5 Cd2 O7 2_645 3_776 169.90(11)
O9 Cd3 N1 . . 81.70(12)
O9 Cd3 O6 . . 131.32(12)
N1 Cd3 O6 . . 141.23(12)
O9 Cd3 O1W . . 96.18(12)
N1 Cd3 O1W . . 114.75(12)
O6 Cd3 O1W . . 84.99(11)
O9 Cd3 N4 . . 85.77(12)
N1 Cd3 N4 . . 97.48(12)
O6 Cd3 N4 . . 70.21(11)
O1W Cd3 N4 . . 147.68(12)
O9 Cd3 O2 . . 144.65(12)
N1 Cd3 O2 . . 69.64(11)
O6 Cd3 O2 . . 83.42(11)
O1W Cd3 O2 . . 78.38(11)
N4 Cd3 O2 . . 117.36(13)
N6 Cd4 N9 . . 157.59(16)
N6 Cd4 O11 . . 74.15(12)
N9 Cd4 O11 . . 102.13(15)
N6 Cd4 N10 . . 87.82(15)
N9 Cd4 N10 . . 70.55(19)
O11 Cd4 N10 . . 97.30(15)
N6 Cd4 O2 . 2_645 97.24(13)
N9 Cd4 O2 . 2_645 101.22(15)
O11 Cd4 O2 . 2_645 131.60(12)
N10 Cd4 O2 . 2_645 130.45(14)
N6 Cd4 O1 . 2_645 116.25(14)
N9 Cd4 O1 . 2_645 84.99(18)
O11 Cd4 O1 . 2_645 85.61(12)
N10 Cd4 O1 . 2_645 155.46(16)
O2 Cd4 O1 2_645 2_645 55.07(11)
N6 Cd4 C4 . 2_645 110.24(13)
N9 Cd4 C4 . 2_645 91.90(16)
O11 Cd4 C4 . 2_645 109.97(13)
N10 Cd4 C4 . 2_645 150.34(15)
O2 Cd4 C4 2_645 2_645 27.81(12)
O1 Cd4 C4 2_645 2_645 27.34(12)
N2 N1 C1 . . 108.4(3)
N2 N1 Cd3 . . 131.8(3)
C1 N1 Cd3 . . 118.3(3)
N1 N2 C3 . . 107.7(3)
N1 N2 Cd2 . . 118.9(2)
C3 N2 Cd2 . . 132.3(3)
N4 N3 C8 . . 111.5(3)
N4 N3 H3A . . 124.2
C8 N3 H3A . . 124.2
N3 N4 C6 . . 105.5(3)
N3 N4 Cd3 . . 141.2(3)
C6 N4 Cd3 . . 112.3(3)
N6 N5 C11 . . 107.7(3)
N6 N5 Cd2 . . 134.0(3)
C11 N5 Cd2 . . 118.3(2)
N5 N6 C13 . . 108.6(3)
N5 N6 Cd4 . . 135.5(3)
C13 N6 Cd4 . . 111.9(3)
C20 N7 C16 . . 119.6(5)
C20 N7 Cd1 . . 122.8(4)
C16 N7 Cd1 . . 117.6(4)
C21 N8 C25 . . 118.3(4)
C21 N8 Cd1 . . 118.1(3)
C25 N8 Cd1 . . 123.6(3)
C26 N9 C30 . . 119.8(5)
C26 N9 Cd4 . . 117.8(4)
C30 N9 Cd4 . . 122.2(4)
C35 N10 C31 . . 119.7(5)
C35 N10 Cd4 . . 123.1(4)
C31 N10 Cd4 . . 116.9(4)
C4 O1 Cd4 . 2_655 90.7(3)
C4 O2 Cd4 . 2_655 92.1(3)
C4 O2 Cd3 . . 113.0(3)
Cd4 O2 Cd3 2_655 . 153.67(15)
C5 O3 Cd1 . . 81.0(3)
C5 O4 Cd1 . . 103.4(3)
C9 O5 Cd2 . 2_655 87.5(2)
C9 O6 Cd3 . . 121.3(3)
C9 O6 Cd2 . 2_655 97.1(2)
Cd3 O6 Cd2 . 2_655 141.29(14)
C10 O7 Cd2 . 3_776 84.9(3)
C10 O8 Cd2 . 3_776 97.8(3)
C14 O9 Cd3 . . 121.2(3)
C14 O9 Cd2 . . 118.7(2)
Cd3 O9 Cd2 . . 119.96(12)
C14 O10 Cd1 . 2_655 145.1(3)
C15 O11 Cd4 . . 113.6(3)
C15 O12 Cd1 . 4_675 112.0(3)
Cd3 O1W H1A . . 99.9
Cd3 O1W H1B . . 109.1
H1A O1W H1B . . 99.5
N1 C1 C2 . . 110.3(3)
N1 C1 C4 . . 117.9(4)
C2 C1 C4 . . 131.8(4)
C1 C2 C3 . . 103.5(3)
C1 C2 H2A . . 128.3
C3 C2 H2A . . 128.3
N2 C3 C2 . . 110.1(3)
N2 C3 C5 . . 121.9(4)
C2 C3 C5 . . 127.8(4)
O1 C4 O2 . . 121.8(4)
O1 C4 C1 . . 120.2(4)
O2 C4 C1 . . 118.1(4)
O1 C4 Cd4 . 2_655 62.0(2)
O2 C4 Cd4 . 2_655 60.1(2)
C1 C4 Cd4 . 2_655 174.0(3)
O3 C5 O4 . . 123.5(4)
O3 C5 C3 . . 120.6(4)
O4 C5 C3 . . 115.8(4)
N4 C6 C7 . . 110.5(3)
N4 C6 C9 . . 118.4(4)
C7 C6 C9 . . 131.0(4)
C8 C7 C6 . . 105.2(4)
C8 C7 H7A . . 127.4
C6 C7 H7A . . 127.4
N3 C8 C7 . . 107.3(4)
N3 C8 C10 . . 123.0(4)
C7 C8 C10 . . 129.6(4)
O5 C9 O6 . . 122.5(4)
O5 C9 C6 . . 120.7(4)
O6 C9 C6 . . 116.7(4)
O7 C10 O8 . . 124.0(4)
O7 C10 C8 . . 120.3(4)
O8 C10 C8 . . 115.7(4)
N5 C11 C12 . . 110.3(3)
N5 C11 C14 . . 118.3(3)
C12 C11 C14 . . 131.4(4)
C13 C12 C11 . . 103.6(4)
C13 C12 H12B . . 128.2
C11 C12 H12B . . 128.2
N6 C13 C12 . . 109.8(4)
N6 C13 C15 . . 119.0(4)
C12 C13 C15 . . 131.2(4)
O10 C14 O9 . . 123.5(4)
O10 C14 C11 . . 121.1(3)
O9 C14 C11 . . 115.4(3)
O11 C15 O12 . . 124.2(4)
O11 C15 C13 . . 118.9(4)
O12 C15 C13 . . 116.9(4)
N7 C16 C17 . . 121.1(6)
N7 C16 C21 . . 116.9(5)
C17 C16 C21 . . 121.9(6)
C16 C17 C18 . . 118.9(7)
C16 C17 H17A . . 120.6
C18 C17 H17A . . 120.6
C19 C18 C17 . . 119.1(7)
C19 C18 H18A . . 120.5
C17 C18 H18A . . 120.5
C18 C19 C20 . . 119.1(7)
C18 C19 H19A . . 120.4
C20 C19 H19A . . 120.4
N7 C20 C19 . . 122.1(7)
N7 C20 H20A . . 118.9
C19 C20 H20A . . 118.9
N8 C21 C22 . . 121.1(5)
N8 C21 C16 . . 116.7(4)
C22 C21 C16 . . 122.2(5)
C23 C22 C21 . . 119.6(6)
C23 C22 H22A . . 120.2
C21 C22 H22A . . 120.2
C24 C23 C22 . . 119.3(5)
C24 C23 H23A . . 120.3
C22 C23 H23A . . 120.3
C23 C24 C25 . . 118.6(6)
C23 C24 H24A . . 120.7
C25 C24 H24A . . 120.7
N8 C25 C24 . . 123.0(5)
N8 C25 H25A . . 118.5
C24 C25 H25A . . 118.5
N9 C26 C27 . . 120.0(7)
N9 C26 C31 . . 117.4(5)
C27 C26 C31 . . 122.6(7)
C26 C27 C28 . . 119.1(8)
C26 C27 H27A . . 120.5
C28 C27 H27A . . 120.5
C29 C28 C27 . . 120.4(7)
C29 C28 H28A . . 119.8
C27 C28 H28A . . 119.8
C28 C29 C30 . . 118.2(8)
C28 C29 H29A . . 120.9
C30 C29 H29A . . 120.9
N9 C30 C29 . . 122.6(8)
N9 C30 H30A . . 118.7
C29 C30 H30A . . 118.7
N10 C31 C32 . . 120.3(7)
N10 C31 C26 . . 116.7(5)
C32 C31 C26 . . 123.0(6)
C31 C32 C33 . . 119.9(6)
C31 C32 H32A . . 120.1
C33 C32 H32A . . 120.1
C32 C33 C34 . . 119.0(6)
C32 C33 H33A . . 120.5
C34 C33 H33A . . 120.5
C35 C34 C33 . . 118.6(7)
C35 C34 H34A . . 120.7
C33 C34 H34A . . 120.7
N10 C35 C34 . . 122.5(6)
N10 C35 H35A . . 118.8
C34 C35 H35A . . 118.8
H2C O2W H2D . . 109.3
H3E O3W H3F . . 112.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O3 . 2.719(4) yes
Cd1 O4 . 2.216(3) yes
Cd1 O10 2_645 2.362(3) yes
Cd1 O12 4_576 2.206(3) yes
Cd1 N7 . 2.335(4) yes
Cd1 N8 . 2.324(4) yes
Cd2 O5 2_645 2.575(3) yes
Cd2 O6 2_645 2.341(3) yes
Cd2 O7 3_776 2.619(3) yes
Cd2 O8 3_776 2.324(3) yes
Cd2 O9 . 2.423(3) yes
Cd2 N2 . 2.271(3) yes
Cd2 N5 . 2.310(3) yes
Cd3 O1W . 2.275(3) yes
Cd3 O2 . 2.482(3) yes
Cd3 O6 . 2.265(3) yes
Cd3 O9 . 2.227(3) yes
Cd3 N1 . 2.251(3) yes
Cd3 N4 . 2.425(4) yes
Cd4 O1 2_645 2.408(4) yes
Cd4 O2 2_645 2.365(3) yes
Cd4 O11 . 2.332(3) yes
Cd4 N6 . 2.245(3) yes
Cd4 N9 . 2.329(4) yes
Cd4 N10 . 2.353(4) yes
Cd4 C4 2_645 2.727(4) no
N1 N2 . 1.342(4) no
N1 C1 . 1.352(5) no
N2 C3 . 1.359(5) no
N3 N4 . 1.339(5) no
N3 C8 . 1.348(5) no
N3 H3A . 0.8600 no
N4 C6 . 1.343(5) no
N5 N6 . 1.339(5) no
N5 C11 . 1.357(5) no
N6 C13 . 1.361(5) no
N7 C20 . 1.326(7) no
N7 C16 . 1.335(7) no
N8 C21 . 1.336(7) no
N8 C25 . 1.337(7) no
N9 C26 . 1.338(8) no
N9 C30 . 1.339(9) no
N10 C35 . 1.339(8) no
N10 C31 . 1.347(7) no
O1 C4 . 1.253(5) no
O1 Cd4 2_655 2.408(4) no
O2 C4 . 1.273(5) no
O2 Cd4 2_655 2.365(3) no
O3 C5 . 1.229(5) no
O4 C5 . 1.280(5) no
O5 C9 . 1.228(5) no
O5 Cd2 2_655 2.575(3) no
O6 C9 . 1.279(5) no
O6 Cd2 2_655 2.341(3) no
O7 C10 . 1.231(5) no
O7 Cd2 3_776 2.619(3) no
O8 C10 . 1.266(5) no
O8 Cd2 3_776 2.324(3) no
O9 C14 . 1.276(5) no
O10 C14 . 1.249(5) no
O10 Cd1 2_655 2.362(3) no
O11 C15 . 1.255(5) no
O12 C15 . 1.256(5) no
O12 Cd1 4_675 2.206(3) no
O1W H1A . 0.8516 no
O1W H1B . 0.8507 no
C1 C2 . 1.387(5) no
C1 C4 . 1.475(5) no
C2 C3 . 1.392(6) no
C2 H2A . 0.9300 no
C3 C5 . 1.488(5) no
C4 Cd4 2_655 2.727(4) no
C6 C7 . 1.390(6) no
C6 C9 . 1.484(5) no
C7 C8 . 1.369(6) no
C7 H7A . 0.9300 no
C8 C10 . 1.492(5) no
C11 C12 . 1.395(5) no
C11 C14 . 1.476(5) no
C12 C13 . 1.387(6) no
C12 H12B . 0.9300 no
C13 C15 . 1.488(5) no
C16 C17 . 1.385(8) no
C16 C21 . 1.491(8) no
C17 C18 . 1.392(11) no
C17 H17A . 0.9300 no
C18 C19 . 1.357(12) no
C18 H18A . 0.9300 no
C19 C20 . 1.383(9) no
C19 H19A . 0.9300 no
C20 H20A . 0.9300 no
C21 C22 . 1.392(7) no
C22 C23 . 1.369(9) no
C22 H22A . 0.9300 no
C23 C24 . 1.359(9) no
C23 H23A . 0.9300 no
C24 C25 . 1.378(8) no
C24 H24A . 0.9300 no
C25 H25A . 0.9300 no
C26 C27 . 1.392(9) no
C26 C31 . 1.475(10) no
C27 C28 . 1.395(12) no
C27 H27A . 0.9300 no
C28 C29 . 1.339(12) no
C28 H28A . 0.9300 no
C29 C30 . 1.385(9) no
C29 H29A . 0.9300 no
C30 H30A . 0.9300 no
C31 C32 . 1.380(9) no
C32 C33 . 1.383(12) no
C32 H32A . 0.9300 no
C33 C34 . 1.383(11) no
C33 H33A . 0.9300 no
C34 C35 . 1.369(8) no
C34 H34A . 0.9300 no
C35 H35A . 0.9300 no
O2W H2C . 0.8501 no
O2W H2D . 0.8490 no
O3W H3E . 0.8506 no
O3W H3F . 0.8509 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H3A O7 3_776 0.86 1.94 2.786(5) 169.2
O1W H1A O8 4_585 0.85 1.88 2.721(4) 168.1
O1W H1B O3 2_655 0.85 2.03 2.762(4) 143.2
O1W H1B O10 . 0.85 2.68 3.177(5) 118.4
O2W H2C O4 . 0.85 2.01 2.849(7) 170.9
O2W H2D O1 3_676 0.85 2.10 2.951(8) 177.7
O3W H3E O1 . 0.85 2.16 3.010(12) 177.4
O3W H3F O2W . 0.85 2.23 3.079(14) 177.7
