#------------------------------------------------------------------------------
#$Date: 2020-03-27 12:18:32 +0200 (Fri, 27 Mar 2020) $
#$Revision: 249787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/39/2013976.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_2013976
loop_
_publ_author_name
'Bing-Xin Liu'
'Jian-Rong Su'
'Duan-Jun Xu'
_publ_section_title
;catena-Poly[[[aquabis(1H-benzimidazole-κN³)cadmium(II)]-μ-phthalato-κ³O,O':O'']
 hemihydrate]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m183
_journal_page_last               m185
_journal_paper_doi               10.1107/S0108270104005529
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C7 H6 N2)2 (H2 O)], 0.5H2 O'
_chemical_formula_moiety         'C22 H18 Cd N4 O5, 0.5(H2 O1)'
_chemical_formula_sum            'C22 H19 Cd N4 O5.5'
_chemical_formula_weight         639.81
_chemical_name_systematic
;
catena-Poly[[[aquabis(1H-benzimidazole-\kN³)cadmium(II)]-μ-phthalato-
κ³O,O':O''] hemihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                61.1400(10)
_cell_angle_beta                 80.629(2)
_cell_angle_gamma                88.4640(10)
_cell_formula_units_Z            4
_cell_length_a                   12.2779(12)
_cell_length_b                   13.9092(12)
_cell_length_c                   14.2565(13)
_cell_measurement_reflns_used    7404
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.7
_cell_volume                     2100.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16098
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.024
_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)+(0.0279P)²+1.7003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.057
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                6572
_reflns_number_total             7404
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1465.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

2019-11-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H38 Cd2 N8 O11'
_cod_original_formula_weight         1079.62
_cod_original_formula_moiety         'C44 H36 Cd2 N8 O10, H2 O1'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2100.1(3)
_cod_database_code               2013976
_cod_database_fobs_code          2013976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd1 -0.078142(14) 0.307363(16) 0.679410(14) 0.03158(6) Uani d . 1 . . Cd
Cd2 0.550413(14) 0.455306(15) 0.192041(14) 0.03038(6) Uani d . 1 . . Cd
O1 0.07370(14) 0.32424(15) 0.54107(14) 0.0354(4) Uani d . 1 . . O
O2 -0.07428(13) 0.22181(15) 0.56940(14) 0.0348(4) Uani d . 1 . . O
O3 0.38339(15) 0.37370(18) 0.24636(17) 0.0464(5) Uani d . 1 . . O
O4 0.37898(15) 0.28312(16) 0.15442(15) 0.0430(5) Uani d . 1 . . O
O5 -0.14597(14) 0.45657(15) 0.52653(14) 0.0346(4) Uani d . 1 . . O
O6 0.71989(15) 0.56487(16) 0.09835(15) 0.0411(4) Uani d . 1 . . O
O7 0.67126(14) 0.44490(16) 0.05169(15) 0.0392(4) Uani d . 1 . . O
O8 1.06513(17) 0.5184(2) -0.33076(17) 0.0552(6) Uani d . 1 . . O
O9 0.90252(18) 0.42500(18) -0.25629(18) 0.0532(5) Uani d . 1 . . O
O10 0.47785(14) 0.60802(16) 0.04273(14) 0.0395(4) Uani d . 1 . . O
N11 -0.40868(19) 0.2290(2) 0.87925(19) 0.0446(6) Uani d . 1 . . N
H11 -0.4574 0.2460 0.9186 0.054 Uiso calc R 1 . . H
N13 -0.24884(17) 0.23122(18) 0.78053(17) 0.0353(5) Uani d . 1 . . N
N21 0.1323(2) 0.1468(3) 0.9335(2) 0.0618(8) Uani d . 1 . . N
H21 0.1664 0.1505 0.9799 0.074 Uiso calc R 1 . . H
N23 0.02512(19) 0.1954(2) 0.80876(19) 0.0450(6) Uani d . 1 . . N
N41 0.38445(17) 0.57871(19) 0.40469(18) 0.0367(5) Uani d . 1 . . N
H41 0.3230 0.5820 0.4415 0.044 Uiso calc R 1 . . H
N43 0.50188(16) 0.53318(18) 0.29992(17) 0.0336(5) Uani d . 1 . . N
N51 0.75440(17) 0.24907(19) 0.44032(19) 0.0399(5) Uani d . 1 . . N
H51 0.7996 0.2453 0.4820 0.048 Uiso calc R 1 . . H
N53 0.64488(17) 0.32138(18) 0.31696(17) 0.0362(5) Uani d . 1 . . N
C12 -0.3060(2) 0.2741(2) 0.8363(2) 0.0407(6) Uani d . 1 . . C
H12 -0.2776 0.3301 0.8448 0.049 Uiso calc R 1 . . H
C14 -0.3062(2) 0.0801(2) 0.7454(2) 0.0416(6) Uani d . 1 . . C
H14 -0.2388 0.0797 0.7049 0.050 Uiso calc R 1 . . H
C15 -0.3942(3) 0.0095(3) 0.7654(3) 0.0529(8) Uani d . 1 . . C
H15 -0.3861 -0.0395 0.7381 0.063 Uiso calc R 1 . . H
C16 -0.4957(3) 0.0106(3) 0.8262(3) 0.0584(9) Uani d . 1 . . C
H16 -0.5536 -0.0379 0.8382 0.070 Uiso calc R 1 . . H
C17 -0.5121(2) 0.0804(3) 0.8683(3) 0.0521(8) Uani d . 1 . . C
H17 -0.5799 0.0812 0.9079 0.063 Uiso calc R 1 . . H
C18 -0.4226(2) 0.1506(2) 0.8494(2) 0.0380(6) Uani d . 1 . . C
C19 -0.3214(2) 0.1517(2) 0.7877(2) 0.0333(5) Uani d . 1 . . C
C22 0.0662(3) 0.2209(3) 0.8731(3) 0.0621(9) Uani d . 1 . . C
H22 0.0509 0.2850 0.8766 0.075 Uiso calc R 1 . . H
C24 0.0584(4) 0.0308(3) 0.7798(3) 0.0758(12) Uani d . 1 . . C
H24 0.0143 0.0506 0.7268 0.091 Uiso calc R 1 . . H
C25 0.1156(5) -0.0628(3) 0.8126(4) 0.1082(19) Uani d . 1 . . C
H25 0.1112 -0.1061 0.7799 0.130 Uiso calc R 1 . . H
C26 0.1806(4) -0.0950(3) 0.8942(4) 0.0923(15) Uani d . 1 . . C
H26 0.2172 -0.1598 0.9155 0.111 Uiso calc R 1 . . H
C27 0.1908(3) -0.0331(3) 0.9427(3) 0.0629(9) Uani d . 1 . . C
H27 0.2332 -0.0545 0.9972 0.075 Uiso calc R 1 . . H
C28 0.1354(2) 0.0639(3) 0.9077(2) 0.0469(7) Uani d . 1 . . C
C29 0.0686(2) 0.0953(2) 0.8285(2) 0.0443(7) Uani d . 1 . . C
C31 0.02340(19) 0.2608(2) 0.52073(19) 0.0281(5) Uani d . 1 . . C
C32 0.07841(19) 0.22905(19) 0.43898(19) 0.0272(5) Uani d . 1 . . C
C33 0.0260(2) 0.1509(2) 0.4241(2) 0.0318(5) Uani d . 1 . . C
H33 -0.0416 0.1165 0.4670 0.038 Uiso calc R 1 . . H
C34 0.0743(2) 0.1246(2) 0.3458(2) 0.0359(6) Uani d . 1 . . C
H34 0.0394 0.0721 0.3364 0.043 Uiso calc R 1 . . H
C35 0.1745(2) 0.1759(2) 0.2809(2) 0.0321(5) Uani d . 1 . . C
H35 0.2053 0.1594 0.2267 0.039 Uiso calc R 1 . . H
C36 0.22907(19) 0.25192(19) 0.29632(19) 0.0274(5) Uani d . 1 . . C
C37 0.18073(19) 0.2776(2) 0.37604(19) 0.0280(5) Uani d . 1 . . C
H37 0.2172 0.3278 0.3874 0.034 Uiso calc R 1 . . H
C38 0.33954(19) 0.3072(2) 0.2258(2) 0.0317(5) Uani d . 1 . . C
C42 0.3999(2) 0.5232(2) 0.3497(2) 0.0362(6) Uani d . 1 . . C
H42 0.3438 0.4815 0.3468 0.043 Uiso calc R 1 . . H
C44 0.6698(2) 0.6363(2) 0.2983(2) 0.0389(6) Uani d . 1 . . C
H44 0.7196 0.6177 0.2540 0.047 Uiso calc R 1 . . H
C45 0.7029(2) 0.7002(3) 0.3386(2) 0.0475(7) Uani d . 1 . . C
H45 0.7771 0.7236 0.3229 0.057 Uiso calc R 1 . . H
C46 0.6278(3) 0.7308(3) 0.4028(3) 0.0512(8) Uani d . 1 . . C
H46 0.6533 0.7752 0.4278 0.061 Uiso calc R 1 . . H
C47 0.5178(2) 0.6975(2) 0.4302(2) 0.0441(7) Uani d . 1 . . C
H47 0.4679 0.7190 0.4721 0.053 Uiso calc R 1 . . H
C48 0.4846(2) 0.6298(2) 0.3920(2) 0.0320(5) Uani d . 1 . . C
C49 0.55859(19) 0.6003(2) 0.32596(19) 0.0294(5) Uani d . 1 . . C
C52 0.7130(2) 0.3407(2) 0.3692(2) 0.0397(6) Uani d . 1 . . C
H52 0.7304 0.4105 0.3580 0.048 Uiso calc R 1 . . H
C54 0.5867(3) 0.1422(3) 0.3293(3) 0.0576(9) Uani d . 1 . . C
H54 0.5409 0.1718 0.2773 0.069 Uiso calc R 1 . . H
C55 0.6014(3) 0.0309(3) 0.3830(4) 0.0742(12) Uani d . 1 . . C
H55 0.5652 -0.0154 0.3665 0.089 Uiso calc R 1 . . H
C56 0.6695(3) -0.0137(3) 0.4615(3) 0.0694(10) Uani d . 1 . . C
H56 0.6768 -0.0893 0.4964 0.083 Uiso calc R 1 . . H
C57 0.7258(3) 0.0496(3) 0.4889(3) 0.0542(8) Uani d . 1 . . C
H57 0.7713 0.0192 0.5411 0.065 Uiso calc R 1 . . H
C58 0.7116(2) 0.1625(2) 0.4345(2) 0.0392(6) Uani d . 1 . . C
C59 0.6430(2) 0.2083(2) 0.3562(2) 0.0388(6) Uani d . 1 . . C
C61 0.7374(2) 0.5185(2) 0.0405(2) 0.0326(5) Uani d . 1 . . C
C62 0.84094(19) 0.5510(2) -0.04178(19) 0.0287(5) Uani d . 1 . . C
C63 0.85983(19) 0.5081(2) -0.11240(19) 0.0301(5) Uani d . 1 . . C
H63 0.8070 0.4594 -0.1090 0.036 Uiso calc R 1 . . H
C64 0.95627(19) 0.5369(2) -0.18807(19) 0.0293(5) Uani d . 1 . . C
C65 1.0354(2) 0.6080(2) -0.1904(2) 0.0360(6) Uani d . 1 . . C
H65 1.1009 0.6274 -0.2403 0.043 Uiso calc R 1 . . H
C66 1.0179(2) 0.6500(2) -0.1197(2) 0.0384(6) Uani d . 1 . . C
H66 1.0717 0.6970 -0.1216 0.046 Uiso calc R 1 . . H
C67 0.9209(2) 0.6227(2) -0.0465(2) 0.0349(6) Uani d . 1 . . C
H67 0.9088 0.6523 0.0001 0.042 Uiso calc R 1 . . H
C68 0.9774(2) 0.4903(2) -0.2658(2) 0.0352(6) Uani d . 1 . . C
O1W 0.6857(2) 0.7905(2) -0.0032(2) 0.0737(7) Uani d . 1 . . O
H1A 0.7033 0.7153 0.0364 0.050 Uiso d . 1 . . H
H1B 0.6601 0.7889 -0.0602 0.050 Uiso d . 1 . . H
H5A -0.1117 0.4654 0.4669 0.050 Uiso d . 1 . . H
H5B -0.1315 0.5257 0.5249 0.050 Uiso d . 1 . . H
H10A 0.4224 0.5905 0.0216 0.050 Uiso d . 1 . . H
H10B 0.5209 0.6373 -0.0196 0.050 Uiso d . 1 . . H
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
_geom_angle_publ_flag
O1 Cd1 O2 . . 54.72(6) y
O1 Cd1 O5 . . 82.97(6) ?
O1 Cd1 O9 . 1_456 122.66(7) y
O1 Cd1 N13 . . 150.05(7) y
O1 Cd1 N23 . . 88.60(7) ?
O2 Cd1 O5 . . 81.87(6) ?
O2 Cd1 O9 . 1_456 164.37(8) y
O2 Cd1 N13 . . 95.42(7) y
O2 Cd1 N23 . . 102.75(8) ?
O5 Cd1 O9 . 1_456 82.50(7) ?
O5 Cd1 N13 . . 96.00(7) ?
O5 Cd1 N23 . . 165.58(7) ?
O9 Cd1 N13 1_456 . 86.59(8) y
O9 Cd1 N23 1_456 . 92.34(9) ?
N13 Cd1 N23 . . 97.13(8) ?
O3 Cd2 O6 . . 168.42(7) y
O3 Cd2 O7 . . 119.72(7) y
O3 Cd2 O10 . . 87.49(7) ?
O3 Cd2 N43 . . 88.68(7) y
O3 Cd2 N53 . . 100.62(8) ?
O6 Cd2 O7 . . 55.21(6) y
O6 Cd2 O10 . . 81.70(6) ?
O6 Cd2 N43 . . 95.52(7) y
O6 Cd2 N53 . . 89.99(7) ?
O7 Cd2 O10 . . 84.10(6) ?
O7 Cd2 N43 . . 150.69(7) y
O7 Cd2 N53 . . 89.20(7) ?
O10 Cd2 N43 . . 90.56(7) ?
O10 Cd2 N53 . . 171.35(7) ?
N43 Cd2 N53 . . 92.62(8) ?
C31 O1 Cd1 . . 91.57(14) ?
C31 O2 Cd1 . . 92.62(14) ?
C38 O3 Cd2 . . 131.75(16) ?
Cd1 O5 H5A . . 112.08 ?
Cd1 O5 H5B . . 109.64 ?
H5A O5 H5B . . 104.10 ?
C61 O6 Cd2 . . 90.45(15) ?
C61 O7 Cd2 . . 92.60(14) ?
C68 O9 Cd1 . 1_654 125.43(18) ?
Cd2 O10 H10A . . 115.50 ?
Cd2 O10 H10B . . 115.91 ?
H10A O10 H10B . . 96.45 ?
C12 N11 C18 . . 107.6(2) ?
C12 N11 H11 . . 126.2 ?
C18 N11 H11 . . 126.2 ?
C12 N13 C19 . . 104.8(2) ?
C12 N13 Cd1 . . 120.80(18) ?
C19 N13 Cd1 . . 133.71(17) ?
C22 N21 C28 . . 107.0(3) ?
C22 N21 H21 . . 126.5 ?
C28 N21 H21 . . 126.5 ?
C22 N23 C29 . . 104.3(3) ?
C22 N23 Cd1 . . 125.3(2) ?
C29 N23 Cd1 . . 130.03(19) ?
C42 N41 C48 . . 107.8(2) ?
C42 N41 H41 . . 126.1 ?
C48 N41 H41 . . 126.1 ?
C42 N43 C49 . . 105.0(2) ?
C42 N43 Cd2 . . 121.07(17) ?
C49 N43 Cd2 . . 133.85(16) ?
C52 N51 C58 . . 107.6(2) ?
C52 N51 H51 . . 126.2 ?
C58 N51 H51 . . 126.2 ?
C52 N53 C59 . . 105.2(2) ?
C52 N53 Cd2 . . 124.11(19) ?
C59 N53 Cd2 . . 130.68(17) ?
N13 C12 N11 . . 113.2(2) ?
N13 C12 H12 . . 123.4 ?
N11 C12 H12 . . 123.4 ?
C15 C14 C19 . . 117.8(3) ?
C15 C14 H14 . . 121.1 ?
C19 C14 H14 . . 121.1 ?
C14 C15 C16 . . 120.9(3) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C17 C16 C15 . . 122.1(3) ?
C17 C16 H16 . . 119.0 ?
C15 C16 H16 . . 119.0 ?
C16 C17 C18 . . 117.0(3) ?
C16 C17 H17 . . 121.5 ?
C18 C17 H17 . . 121.5 ?
N11 C18 C17 . . 132.9(3) ?
N11 C18 C19 . . 105.4(2) ?
C17 C18 C19 . . 121.7(3) ?
C14 C19 N13 . . 130.5(2) ?
C14 C19 C18 . . 120.5(2) ?
N13 C19 C18 . . 109.0(2) ?
N23 C22 N21 . . 114.1(3) ?
N23 C22 H22 . . 123.0 ?
N21 C22 H22 . . 123.0 ?
C25 C24 C29 . . 117.8(3) ?
C25 C24 H24 . . 121.1 ?
C29 C24 H24 . . 121.1 ?
C24 C25 C26 . . 121.8(4) ?
C24 C25 H25 . . 119.1 ?
C26 C25 H25 . . 119.1 ?
C27 C26 C25 . . 121.0(4) ?
C27 C26 H26 . . 119.5 ?
C25 C26 H26 . . 119.5 ?
C26 C27 C28 . . 117.6(3) ?
C26 C27 H27 . . 121.2 ?
C28 C27 H27 . . 121.2 ?
N21 C28 C27 . . 132.9(3) ?
N21 C28 C29 . . 105.2(3) ?
C27 C28 C29 . . 121.8(3) ?
N23 C29 C24 . . 130.6(3) ?
N23 C29 C28 . . 109.4(3) ?
C24 C29 C28 . . 120.0(3) ?
O1 C31 O2 . . 121.0(2) ?
O1 C31 C32 . . 120.2(2) ?
O2 C31 C32 . . 118.7(2) ?
C37 C32 C33 . . 119.3(2) ?
C37 C32 C31 . . 120.9(2) ?
C33 C32 C31 . . 119.8(2) ?
C34 C33 C32 . . 120.0(2) ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.4(2) ?
C33 C34 H34 . . 119.8 ?
C35 C34 H34 . . 119.8 ?
C34 C35 C36 . . 120.4(2) ?
C34 C35 H35 . . 119.8 ?
C36 C35 H35 . . 119.8 ?
C35 C36 C37 . . 119.1(2) ?
C35 C36 C38 . . 120.2(2) ?
C37 C36 C38 . . 120.7(2) ?
C36 C37 C32 . . 120.8(2) ?
C36 C37 H37 . . 119.6 ?
C32 C37 H37 . . 119.6 ?
O4 C38 O3 . . 125.7(2) ?
O4 C38 C36 . . 118.6(2) ?
O3 C38 C36 . . 115.7(2) ?
N43 C42 N41 . . 113.3(2) ?
N43 C42 H42 . . 123.4 ?
N41 C42 H42 . . 123.4 ?
C45 C44 C49 . . 117.6(2) ?
C45 C44 H44 . . 121.2 ?
C49 C44 H44 . . 121.2 ?
C44 C45 C46 . . 121.5(3) ?
C44 C45 H45 . . 119.3 ?
C46 C45 H45 . . 119.3 ?
C47 C46 C45 . . 122.0(3) ?
C47 C46 H46 . . 119.0 ?
C45 C46 H46 . . 119.0 ?
C46 C47 C48 . . 116.6(3) ?
C46 C47 H47 . . 121.7 ?
C48 C47 H47 . . 121.7 ?
N41 C48 C47 . . 133.2(2) ?
N41 C48 C49 . . 104.9(2) ?
C47 C48 C49 . . 121.9(2) ?
C44 C49 N43 . . 130.6(2) ?
C44 C49 C48 . . 120.4(2) ?
N43 C49 C48 . . 109.0(2) ?
N53 C52 N51 . . 112.9(3) ?
N53 C52 H52 . . 123.6 ?
N51 C52 H52 . . 123.6 ?
C55 C54 C59 . . 117.3(3) ?
C55 C54 H54 . . 121.4 ?
C59 C54 H54 . . 121.4 ?
C54 C55 C56 . . 121.5(3) ?
C54 C55 H55 . . 119.3 ?
C56 C55 H55 . . 119.3 ?
C57 C56 C55 . . 122.2(3) ?
C57 C56 H56 . . 118.9 ?
C55 C56 H56 . . 118.9 ?
C56 C57 C58 . . 116.6(3) ?
C56 C57 H57 . . 121.7 ?
C58 C57 H57 . . 121.7 ?
N51 C58 C57 . . 132.6(3) ?
N51 C58 C59 . . 105.6(2) ?
C57 C58 C59 . . 121.8(3) ?
C54 C59 N53 . . 130.6(3) ?
C54 C59 C58 . . 120.6(3) ?
N53 C59 C58 . . 108.8(2) ?
O7 C61 O6 . . 121.7(2) ?
O7 C61 C62 . . 119.5(2) ?
O6 C61 C62 . . 118.7(2) ?
C63 C62 C67 . . 119.1(2) ?
C63 C62 C61 . . 120.6(2) ?
C67 C62 C61 . . 120.2(2) ?
C62 C63 C64 . . 120.9(2) ?
C62 C63 H63 . . 119.5 ?
C64 C63 H63 . . 119.5 ?
C63 C64 C65 . . 118.7(2) ?
C63 C64 C68 . . 121.2(2) ?
C65 C64 C68 . . 120.1(2) ?
C66 C65 C64 . . 120.7(2) ?
C66 C65 H65 . . 119.6 ?
C64 C65 H65 . . 119.6 ?
C67 C66 C65 . . 120.0(2) ?
C67 C66 H66 . . 120.0 ?
C65 C66 H66 . . 120.0 ?
C66 C67 C62 . . 120.4(2) ?
C66 C67 H67 . . 119.8 ?
C62 C67 H67 . . 119.8 ?
O8 C68 O9 . . 126.2(3) ?
O8 C68 C64 . . 118.1(2) ?
O9 C68 C64 . . 115.7(2) ?
H1A O1W H1B . . 99.6 ?
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 O1 . 2.4083(17) y
Cd1 O2 . 2.3774(17) y
Cd1 O5 . 2.4255(18) y
Cd1 O9 1_456 2.2203(19) y
Cd1 N13 . 2.292(2) y
Cd1 N23 . 2.306(2) y
Cd2 O3 . 2.2028(17) y
Cd2 O6 . 2.3950(19) y
Cd2 O7 . 2.3511(17) y
Cd2 O10 . 2.4471(19) y
Cd2 N43 . 2.273(2) y
Cd2 N53 . 2.311(2) y
O1 C31 . 1.256(3) ?
O2 C31 . 1.271(3) ?
O3 C38 . 1.254(3) ?
O4 C38 . 1.241(3) ?
O5 H5A . 0.837 ?
O5 H5B . 0.9717 ?
O6 C61 . 1.261(3) ?
O7 C61 . 1.257(3) ?
O8 C68 . 1.232(3) ?
O9 C68 . 1.254(3) ?
O10 H10A . 0.872 ?
O10 H10B . 0.863 ?
N11 C12 . 1.333(4) ?
N11 C18 . 1.372(4) ?
N11 H11 . 0.8600 ?
N13 C12 . 1.316(3) ?
N13 C19 . 1.394(3) ?
N21 C22 . 1.338(4) ?
N21 C28 . 1.368(4) ?
N21 H21 . 0.8600 ?
N23 C22 . 1.302(4) ?
N23 C29 . 1.390(4) ?
N41 C42 . 1.333(3) ?
N41 C48 . 1.378(3) ?
N41 H41 . 0.8600 ?
N43 C42 . 1.310(3) ?
N43 C49 . 1.396(3) ?
N51 C52 . 1.340(4) ?
N51 C58 . 1.370(4) ?
N51 H51 . 0.8600 ?
N53 C52 . 1.317(3) ?
N53 C59 . 1.392(4) ?
C12 H12 . 0.9300 ?
C14 C15 . 1.378(4) ?
C14 C19 . 1.387(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.401(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.364(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.392(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.396(3) ?
C22 H22 . 0.9300 ?
C24 C25 . 1.369(6) ?
C24 C29 . 1.392(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.404(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.358(6) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.394(5) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.395(4) ?
C31 C32 . 1.495(3) ?
C32 C37 . 1.390(3) ?
C32 C33 . 1.395(3) ?
C33 C34 . 1.378(3) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.384(4) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.387(3) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.390(3) ?
C36 C38 . 1.519(3) ?
C37 H37 . 0.9300 ?
C42 H42 . 0.9300 ?
C44 C45 . 1.369(4) ?
C44 C49 . 1.393(3) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.396(4) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.372(4) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.390(4) ?
C47 H47 . 0.9300 ?
C48 C49 . 1.399(3) ?
C52 H52 . 0.9300 ?
C54 C55 . 1.378(5) ?
C54 C59 . 1.390(4) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.394(5) ?
C55 H55 . 0.9300 ?
C56 C57 . 1.363(5) ?
C56 H56 . 0.9300 ?
C57 C58 . 1.396(4) ?
C57 H57 . 0.9300 ?
C58 C59 . 1.398(4) ?
C61 C62 . 1.493(3) ?
C62 C63 . 1.385(3) ?
C62 C67 . 1.389(3) ?
C63 C64 . 1.385(3) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.390(3) ?
C64 C68 . 1.520(3) ?
C65 C66 . 1.376(4) ?
C65 H65 . 0.9300 ?
C66 C67 . 1.374(4) ?
C66 H66 . 0.9300 ?
C67 H67 . 0.9300 ?
O1W H1A . 0.958 ?
O1W H1B . 0.928 ?
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
_geom_hbond_publ_flag
O1W H1A O6 . 0.96 1.86 2.804(4) 169 y
O1W H1B O4 2_665 0.93 2.14 3.010(4) 156 y
O5 H5A O8 2_665 0.84 1.84 2.660(3) 168 y
O5 H5B O1 2_566 0.97 1.93 2.836(3) 155 y
O10 H10A O7 2_665 0.87 1.89 2.745(3) 166 y
O10 H10B O4 2_665 0.86 1.92 2.776(3) 173 y
N11 H11 O10 2_566 0.86 2.34 3.020(4) 136 y
N21 H21 O1W 2_666 0.86 2.15 2.899(4) 145 y
N41 H41 O5 2_566 0.86 2.17 2.907(3) 143 y
N51 H51 O2 1_655 0.86 2.07 2.915(3) 170 y
