#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/02/4500264.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_4500264
loop_
_publ_author_name
'Li, Baiyan'
'Yang, Fen'
'Li, Guanghua'
'Liu, Dan'
'Zhou, Qi'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Construction of Coordination Polymers Based on Bent
 4-Amino-3,5-bis(3-carboxyphenyl)-1,2,4-triazole Ligand: Diverse
 Structural Topology and Photoluminescent and Magnetic Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1475
_journal_paper_doi               10.1021/cg101335a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C32 H35 Cd2 N8 O15.50'
_chemical_formula_sum            'C32 H35 Cd2 N8 O15.5'
_chemical_formula_weight         1004.48
_chemical_melting_point          ?
_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                 93.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3126(15)
_cell_length_b                   31.409(6)
_cell_length_c                   15.622(3)
_cell_measurement_reflns_used    6070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      8.17
_cell_volume                     3583.0(12)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26019
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         8.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.7418
_exptl_absorpt_correction_T_min  0.7141
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         3.465
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         6070
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0615
_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)+(0.0970P)²+0.2188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                4434
_reflns_number_total             6070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101335a_si_002.cif
_cod_data_source_block           compound-7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3582.8(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C32 H35 Cd2 N8 O15.50'
_cod_database_code               4500264
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 0.79334(8) 0.313815(16) 0.51776(3) 0.0300(2) Uani 1 1 d .
Cd2 Cd 0.74557(6) 0.563998(15) 0.00054(3) 0.02259(19) Uani 1 1 d .
O1 O 0.9276(7) 0.23381(15) 0.1075(3) 0.0336(11) Uani 1 1 d .
O2 O 0.9474(7) 0.17234(15) 0.1764(3) 0.0370(12) Uani 1 1 d .
O3 O 0.8260(6) 0.50556(14) 0.0954(3) 0.0270(10) Uani 1 1 d .
O4 O 0.8721(6) 0.57076(14) 0.1427(3) 0.0272(10) Uani 1 1 d .
O5 O 0.6758(7) 0.24744(19) 0.9314(3) 0.0457(14) Uani 1 1 d .
O6 O 0.6163(9) 0.1839(2) 0.8879(5) 0.0642(19) Uani 1 1 d .
O7 O 0.6752(7) 0.51081(15) 0.9015(3) 0.0334(11) Uani 1 1 d .
O8 O 0.6047(7) 0.57482(16) 0.8532(3) 0.0345(12) Uani 1 1 d .
O9 O 0.4491(7) 0.56496(15) 0.0504(3) 0.0329(11) Uani 1 1 d D
H9A H 0.384(12) 0.578(2) 0.012(5) 0.080 Uiso 1 1 d D
H9B H 0.413(13) 0.5398(13) 0.057(6) 0.080 Uiso 1 1 d D
O10 O 1.0434(8) 0.56862(15) -0.0421(3) 0.0390(13) Uani 1 1 d D
H10A H 1.115(11) 0.5875(19) -0.062(7) 0.080 Uiso 1 1 d D
H10B H 1.096(11) 0.5445(13) -0.046(7) 0.080 Uiso 1 1 d D
O11 O 0.7162(8) 0.63569(17) 0.0057(4) 0.0448(14) Uani 1 1 d D
H11A H 0.790(11) 0.651(2) -0.021(6) 0.080 Uiso 1 1 d D
H11B H 0.637(8) 0.651(2) 0.028(5) 0.080 Uiso 1 1 d D
N1 N 0.9715(8) 0.35475(17) 0.4388(3) 0.0293(13) Uani 1 1 d .
N2 N 0.9620(8) 0.39880(17) 0.4380(3) 0.0265(12) Uani 1 1 d .
N3 N 1.0434(7) 0.37613(16) 0.3121(3) 0.0203(11) Uani 1 1 d .
N4 N 1.1126(9) 0.37448(18) 0.2303(4) 0.0327(14) Uani 1 1 d .
H4A H 1.1465 0.3505 0.2096 0.080 Uiso 1 1 calc .
H4B H 1.1213 0.3974 0.2007 0.080 Uiso 1 1 calc .
N5 N 0.5809(8) 0.35141(18) 0.5834(3) 0.0284(13) Uani 1 1 d .
N6 N 0.5737(8) 0.39557(18) 0.5751(3) 0.0275(13) Uani 1 1 d .
N7 N 0.4831(8) 0.37664(17) 0.7019(3) 0.0254(12) Uani 1 1 d .
N8 N 0.4140(8) 0.37722(16) 0.7844(4) 0.0279(13) Uani 1 1 d .
H8A H 0.3940 0.3537 0.8104 0.080 Uiso 1 1 calc .
H8B H 0.3918 0.4011 0.8087 0.080 Uiso 1 1 calc .
C1 C 1.0251(9) 0.3416(2) 0.3629(4) 0.0237(14) Uani 1 1 d .
C2 C 1.0061(8) 0.4113(2) 0.3615(4) 0.0204(13) Uani 1 1 d .
C3 C 1.0604(9) 0.2977(2) 0.3428(4) 0.0231(14) Uani 1 1 d .
C4 C 1.0020(9) 0.2776(2) 0.2663(4) 0.0240(14) Uani 1 1 d .
H4 H 0.9410 0.2931 0.2228 0.080 Uiso 1 1 calc .
C5 C 1.0360(9) 0.2339(2) 0.2555(4) 0.0244(14) Uani 1 1 d .
C6 C 1.1285(9) 0.2115(2) 0.3204(5) 0.0283(15) Uani 1 1 d .
H6 H 1.1488 0.1824 0.3138 0.080 Uiso 1 1 calc .
C7 C 1.1914(10) 0.2315(2) 0.3951(5) 0.0332(16) Uani 1 1 d .
H7 H 1.2584 0.2164 0.4372 0.080 Uiso 1 1 calc .
C8 C 1.1549(9) 0.2736(2) 0.4068(4) 0.0262(15) Uani 1 1 d .
H8 H 1.1934 0.2866 0.4581 0.080 Uiso 1 1 calc .
C9 C 0.9671(10) 0.2113(2) 0.1754(5) 0.0312(16) Uani 1 1 d .
C10 C 1.0151(8) 0.4563(2) 0.3361(4) 0.0207(13) Uani 1 1 d .
C11 C 0.9523(8) 0.47131(19) 0.2565(4) 0.0198(13) Uani 1 1 d .
H11 H 0.9111 0.4523 0.2141 0.080 Uiso 1 1 calc .
C12 C 0.9511(8) 0.51462(19) 0.2401(4) 0.0186(13) Uani 1 1 d .
C13 C 1.0071(8) 0.5431(2) 0.3041(4) 0.0216(14) Uani 1 1 d .
H13 H 1.0014 0.5722 0.2934 0.080 Uiso 1 1 calc .
C14 C 1.0713(9) 0.5286(2) 0.3839(4) 0.0234(14) Uani 1 1 d .
H14 H 1.1107 0.5477 0.4263 0.080 Uiso 1 1 calc .
C15 C 1.0761(8) 0.4856(2) 0.3996(4) 0.0221(14) Uani 1 1 d .
H15 H 1.1203 0.4757 0.4528 0.080 Uiso 1 1 calc .
C16 C 0.8824(9) 0.5309(2) 0.1539(4) 0.0230(14) Uani 1 1 d .
C17 C 0.5216(9) 0.3407(2) 0.6592(4) 0.0268(15) Uani 1 1 d .
C18 C 0.5167(9) 0.4099(2) 0.6482(4) 0.0235(14) Uani 1 1 d .
C19 C 0.5053(9) 0.2965(2) 0.6866(4) 0.0295(16) Uani 1 1 d .
C20 C 0.5616(9) 0.2826(2) 0.7684(4) 0.0286(15) Uani 1 1 d .
H20 H 0.6067 0.3021 0.8092 0.080 Uiso 1 1 calc .
C21 C 0.5502(10) 0.2396(2) 0.7891(5) 0.0343(17) Uani 1 1 d .
C22 C 0.4829(12) 0.2105(2) 0.7287(5) 0.0435(19) Uani 1 1 d .
H22 H 0.4718 0.1820 0.7435 0.080 Uiso 1 1 calc .
C23 C 0.4341(14) 0.2234(3) 0.6491(5) 0.051(2) Uani 1 1 d .
H23 H 0.3957 0.2034 0.6082 0.080 Uiso 1 1 calc .
C24 C 0.4392(12) 0.2660(3) 0.6260(5) 0.0434(19) Uani 1 1 d .
H24 H 0.3995 0.2744 0.5711 0.080 Uiso 1 1 calc .
C25 C 0.6155(11) 0.2228(3) 0.8743(5) 0.0395(19) Uani 1 1 d .
C26 C 0.4934(9) 0.4555(2) 0.6668(4) 0.0247(14) Uani 1 1 d .
C27 C 0.5548(8) 0.4730(2) 0.7454(4) 0.0215(14) Uani 1 1 d .
H27 H 0.6027 0.4553 0.7889 0.080 Uiso 1 1 calc .
C28 C 0.5447(8) 0.5161(2) 0.7585(4) 0.0222(14) Uani 1 1 d .
C29 C 0.4740(9) 0.5431(2) 0.6925(4) 0.0262(15) Uani 1 1 d .
H29 H 0.4660 0.5723 0.7016 0.080 Uiso 1 1 calc D
C30 C 0.4162(9) 0.5256(2) 0.6136(4) 0.0295(16) Uani 1 1 d .
H30 H 0.3726 0.5432 0.5691 0.080 Uiso 1 1 calc .
C31 C 0.4240(9) 0.4825(2) 0.6021(4) 0.0242(14) Uani 1 1 d .
H31 H 0.3821 0.4710 0.5499 0.080 Uiso 1 1 calc .
C32 C 0.6110(9) 0.5347(2) 0.8425(4) 0.0269(15) Uani 1 1 d .
O1W O 0.8253(8) 0.37219(16) 0.8287(4) 0.0432(14) Uani 1 1 d D
H1A H 0.894(11) 0.394(2) 0.836(6) 0.080 Uiso 1 1 d D
H1B H 0.870(12) 0.358(3) 0.788(5) 0.080 Uiso 1 1 d D
O2W O 0.3471(9) 0.66793(18) 0.0334(4) 0.0523(15) Uani 1 1 d D
H2A H 0.323(15) 0.6940(13) 0.050(5) 0.080 Uiso 1 1 d D
H2B H 0.379(10) 0.671(3) -0.020(2) 0.080 Uiso 1 1 d D
O3W O 1.0165(11) 0.31758(19) 0.0608(5) 0.0646(18) Uani 1 1 d D
H3A H 1.030(11) 0.2913(11) 0.074(7) 0.080 Uiso 1 1 d D
H3B H 0.901(4) 0.323(3) 0.058(8) 0.080 Uiso 1 1 d D
O4W O 0.7268(9) 0.3801(2) 0.1319(5) 0.0644(18) Uani 1 1 d D
H4C H 0.698(13) 0.370(3) 0.189(4) 0.080 Uiso 1 1 d D
H4D H 0.624(9) 0.394(3) 0.123(6) 0.080 Uiso 1 1 d D
O5W O 0.601(2) 0.6220(5) 0.6006(12) 0.088(5) Uani 0.50 1 d PD
H5A H 0.525(17) 0.642(3) 0.594(15) 0.080 Uiso 0.50 1 d PD
H5B H 0.545(19) 0.598(2) 0.593(2) 0.080 Uiso 0.50 1 d PD
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
O1 Cd1 N5 110.86(19) 4_566 .
O1 Cd1 N1 118.6(2) 4_566 .
N5 Cd1 N1 112.7(2) . .
O1 Cd1 O6 139.80(19) 4_566 4_565
N5 Cd1 O6 90.9(2) . 4_565
N1 Cd1 O6 79.5(2) . 4_565
O1 Cd1 O5 87.15(19) 4_566 4_565
N5 Cd1 O5 115.4(2) . 4_565
N1 Cd1 O5 109.86(19) . 4_565
O6 Cd1 O5 52.7(2) 4_565 4_565
O11 Cd2 O10 92.3(2) . .
O11 Cd2 O7 136.32(19) . 1_554
O10 Cd2 O7 91.81(18) . 1_554
O11 Cd2 O9 83.3(2) . .
O10 Cd2 O9 174.92(18) . .
O7 Cd2 O9 93.15(17) 1_554 .
O11 Cd2 O4 84.85(18) . .
O10 Cd2 O4 86.44(18) . .
O7 Cd2 O4 138.81(16) 1_554 .
O9 Cd2 O4 90.53(17) . .
O11 Cd2 O3 139.06(18) . .
O10 Cd2 O3 91.27(17) . .
O7 Cd2 O3 84.25(17) 1_554 .
O9 Cd2 O3 90.30(16) . .
O4 Cd2 O3 54.70(15) . .
O11 Cd2 O8 82.08(19) . 1_554
O10 Cd2 O8 94.26(18) . 1_554
O7 Cd2 O8 54.25(17) 1_554 1_554
O9 Cd2 O8 87.77(17) . 1_554
O4 Cd2 O8 166.93(17) . 1_554
O3 Cd2 O8 138.23(15) . 1_554
O11 Cd2 C16 112.1(2) . .
O10 Cd2 C16 88.30(19) . .
O7 Cd2 C16 111.49(17) 1_554 .
O9 Cd2 C16 90.88(18) . .
O4 Cd2 C16 27.38(17) . .
O3 Cd2 C16 27.33(17) . .
O8 Cd2 C16 165.53(18) 1_554 .
C9 O1 Cd1 102.6(4) . 4_565
C16 O3 Cd2 91.4(4) . .
C16 O4 Cd2 93.3(4) . .
C25 O5 Cd1 90.4(4) . 4_566
C25 O6 Cd1 96.7(6) . 4_566
C32 O7 Cd2 96.8(4) . 1_556
C32 O8 Cd2 88.3(4) . 1_556
Cd2 O9 H9A 105(8) . .
Cd2 O9 H9B 109(7) . .
H9A O9 H9B 112(4) . .
Cd2 O10 H10A 138(6) . .
Cd2 O10 H10B 114(6) . .
H10A O10 H10B 107(3) . .
Cd2 O11 H11A 119(6) . .
Cd2 O11 H11B 130(5) . .
H11A O11 H11B 111(4) . .
C1 N1 N2 108.5(5) . .
C1 N1 Cd1 121.2(4) . .
N2 N1 Cd1 123.1(4) . .
C2 N2 N1 106.9(5) . .
C1 N3 C2 106.5(5) . .
C1 N3 N4 123.9(5) . .
C2 N3 N4 129.1(5) . .
N3 N4 H4A 120.0 . .
N3 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C17 N5 N6 108.9(5) . .
C17 N5 Cd1 122.8(4) . .
N6 N5 Cd1 120.3(4) . .
C18 N6 N5 105.7(5) . .
C17 N7 C18 106.7(5) . .
C17 N7 N8 123.9(5) . .
C18 N7 N8 129.4(5) . .
N7 N8 H8A 120.0 . .
N7 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
N1 C1 N3 108.4(5) . .
N1 C1 C3 123.7(6) . .
N3 C1 C3 127.9(6) . .
N2 C2 N3 109.5(5) . .
N2 C2 C10 123.3(6) . .
N3 C2 C10 127.2(5) . .
C4 C3 C8 118.7(6) . .
C4 C3 C1 124.7(6) . .
C8 C3 C1 116.6(6) . .
C3 C4 C5 119.7(6) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 119.5(6) . .
C6 C5 C9 120.0(6) . .
C4 C5 C9 120.5(6) . .
C5 C6 C7 121.0(6) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C8 C7 C6 119.8(6) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C3 121.3(6) . .
C7 C8 H8 119.3 . .
C3 C8 H8 119.3 . .
O2 C9 O1 122.1(6) . .
O2 C9 C5 119.6(6) . .
O1 C9 C5 118.3(6) . .
C11 C10 C15 119.2(6) . .
C11 C10 C2 123.5(6) . .
C15 C10 C2 117.1(5) . .
C12 C11 C10 120.0(6) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.1(5) . .
C11 C12 C16 119.9(5) . .
C13 C12 C16 119.9(5) . .
C14 C13 C12 120.6(6) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C13 119.3(6) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C15 C10 120.9(5) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
O3 C16 O4 120.5(6) . .
O3 C16 C12 121.0(6) . .
O4 C16 C12 118.3(5) . .
O3 C16 Cd2 61.2(3) . .
O4 C16 Cd2 59.3(3) . .
C12 C16 Cd2 176.8(5) . .
N5 C17 N7 108.4(6) . .
N5 C17 C19 122.6(6) . .
N7 C17 C19 129.0(6) . .
N6 C18 N7 110.2(6) . .
N6 C18 C26 123.3(6) . .
N7 C18 C26 126.5(6) . .
C20 C19 C24 118.4(7) . .
C20 C19 C17 122.8(6) . .
C24 C19 C17 118.7(6) . .
C19 C20 C21 119.9(7) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C22 C21 C20 120.4(7) . .
C22 C21 C25 117.3(7) . .
C20 C21 C25 122.2(7) . .
C23 C22 C21 119.9(7) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 121.7(8) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C23 C24 C19 119.6(7) . .
C23 C24 H24 120.2 . .
C19 C24 H24 120.2 . .
O6 C25 O5 119.4(7) . .
O6 C25 C21 120.2(8) . .
O5 C25 C21 120.3(7) . .
C31 C26 C27 119.0(6) . .
C31 C26 C18 119.4(6) . .
C27 C26 C18 121.3(6) . .
C28 C27 C26 120.1(6) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.2(6) . .
C27 C28 C32 120.0(6) . .
C29 C28 C32 119.8(6) . .
C30 C29 C28 119.5(6) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C31 C30 C29 119.5(6) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C26 121.6(6) . .
C30 C31 H31 119.2 . .
C26 C31 H31 119.2 . .
O7 C32 O8 120.6(6) . .
O7 C32 C28 120.0(6) . .
O8 C32 C28 119.4(6) . .
H1A O1W H1B 106(3) . .
H2A O2W H2B 104(3) . .
H3A O3W H3B 108(3) . .
H4C O4W H4D 95(5) . .
H5A O5W H5B 109(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.241(5) 4_566
Cd1 N5 2.243(6) .
Cd1 N1 2.246(6) .
Cd1 O6 2.348(7) 4_565
Cd1 O5 2.478(5) 4_565
Cd2 O11 2.264(5) .
Cd2 O10 2.316(6) .
Cd2 O7 2.316(5) 1_554
Cd2 O9 2.343(5) .
Cd2 O4 2.369(4) .
Cd2 O3 2.412(4) .
Cd2 O8 2.494(5) 1_554
Cd2 C16 2.751(6) .
O1 C9 1.294(9) .
O1 Cd1 2.241(5) 4_565
O2 C9 1.231(8) .
O3 C16 1.263(8) .
O4 C16 1.267(7) .
O5 C25 1.244(10) .
O5 Cd1 2.478(5) 4_566
O6 C25 1.239(10) .
O6 Cd1 2.348(7) 4_566
O7 C32 1.260(8) .
O7 Cd2 2.316(5) 1_556
O8 C32 1.271(8) .
O8 Cd2 2.494(5) 1_556
O9 H9A 0.85(2) .
O9 H9B 0.84(2) .
O10 H10A 0.86(2) .
O10 H10B 0.85(2) .
O11 H11A 0.85(2) .
O11 H11B 0.84(2) .
N1 C1 1.333(8) .
N1 N2 1.385(8) .
N2 C2 1.314(8) .
N3 C1 1.354(8) .
N3 C2 1.382(8) .
N3 N4 1.401(8) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
N5 C17 1.326(8) .
N5 N6 1.394(8) .
N6 C18 1.316(8) .
N7 C17 1.349(8) .
N7 C18 1.370(8) .
N7 N8 1.409(8) .
N8 H8A 0.8600 .
N8 H8B 0.8600 .
C1 C3 1.441(9) .
C2 C10 1.472(9) .
C3 C4 1.398(9) .
C3 C8 1.406(9) .
C4 C5 1.407(9) .
C4 H4 0.9300 .
C5 C6 1.382(10) .
C5 C9 1.502(9) .
C6 C7 1.383(10) .
C6 H6 0.9300 .
C7 C8 1.362(10) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C10 C11 1.384(9) .
C10 C15 1.407(9) .
C11 C12 1.384(8) .
C11 H11 0.9300 .
C12 C13 1.388(9) .
C12 C16 1.501(9) .
C13 C14 1.385(9) .
C13 H13 0.9300 .
C14 C15 1.372(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 C19 1.458(10) .
C18 C26 1.472(9) .
C19 C20 1.392(9) .
C19 C24 1.414(11) .
C20 C21 1.392(10) .
C20 H20 0.9300 .
C21 C22 1.386(11) .
C21 C25 1.486(10) .
C22 C23 1.339(12) .
C22 H22 0.9300 .
C23 C24 1.384(12) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C26 C31 1.395(9) .
C26 C27 1.397(9) .
C27 C28 1.375(9) .
C27 H27 0.9300 .
C28 C29 1.411(9) .
C28 C32 1.493(9) .
C29 C30 1.394(10) .
C29 H29 0.9300 .
C30 C31 1.367(10) .
C30 H30 0.9300 .
C31 H31 0.9300 .
O1W H1A 0.86(2) .
O1W H1B 0.86(2) .
O2W H2A 0.88(2) .
O2W H2B 0.88(2) .
O3W H3A 0.85(2) .
O3W H3B 0.86(2) .
O4W H4C 0.98(4) .
O4W H4D 0.88(4) .
O5W H5A 0.85(2) .
O5W H5B 0.85(2) .
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
O9 H9A O10 0.85(2) 2.60(7) 3.232(8) 132(8) 1_455
O9 H9B O7 0.84(2) 1.84(3) 2.670(7) 166(11) 3_666
O10 H10A O4W 0.86(2) 1.92(4) 2.764(9) 165(10) 3_765
O10 H10B O3 0.85(2) 1.85(5) 2.668(6) 159(11) 3_765
O11 H11A O3W 0.85(2) 1.86(3) 2.697(9) 169(11) 3_765
O11 H11B O2W 0.84(2) 2.19(5) 2.937(9) 147(8) .
N4 H4B O8 0.86 2.38 2.966(8) 125.8 3_766
N8 H8B O4 0.86 2.29 2.932(7) 131.7 3_666
N8 H8B O9 0.86 2.66 3.269(7) 129.1 3_666
O1W H1A O4 0.86(2) 2.05(4) 2.863(7) 159(10) 3_766
O1W H1B O2 0.86(2) 2.08(3) 2.940(8) 171(11) 4_566
O2W H2A O5 0.88(2) 1.86(3) 2.721(8) 165(9) 3_666
O2W H2B O4W 0.88(2) 2.47(8) 3.013(10) 121(7) 3_665
O3W H3A O1 0.85(2) 2.04(5) 2.816(8) 151(8) .
O3W H3B O2W 0.86(2) 2.27(8) 3.004(10) 143(11) 3_665
O3W H3B O4W 0.86(2) 2.51(9) 3.134(10) 130(10) .
O4W H4D O8 0.88(4) 1.99(5) 2.828(9) 160(8) 3_666
O5W H5A O6 0.85(2) 1.69(7) 2.524(18) 164(23) 2_656
