#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503280.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_4503280
loop_
_publ_author_name
'Li, Shun-Li'
'Lan, Ya-Qian'
'Ma, Jian-Fang'
'Yang, Jin'
'Wei, Guo-Hua'
'Zhang, Lai-Ping'
'Su, Zhong-Min'
_publ_section_title
;
 Structures and Luminescent Properties of Seven Coordination Polymers of
 Zinc(II) and Cadmium(II) with 3,3′,4,4′-Benzophenone
 Tetracarboxylate Anion and Bis(imidazole)
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              675
_journal_paper_doi               10.1021/cg7009385
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C65 H46 Cd2 N12 O9, 2(H2 O)'
_chemical_formula_sum            'C32.5 H25 Cd N6 O5.5'
_chemical_formula_weight         699.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.2840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.0950(14)
_cell_length_b                   10.8960(6)
_cell_length_c                   23.9680(13)
_cell_measurement_reflns_used    16532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.79
_cell_volume                     5944.0(6)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18139
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0447
_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)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                3857
_reflns_number_total             7032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7009385-file001.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        5943.9(6)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C32.50 H25 Cd N6 O5.50'
_cod_database_code               4503280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.184529(12) 0.22511(2) 0.639857(13) 0.03478(10) Uani 1 1 d .
C1 C 0.1651(2) 0.0153(4) 0.5267(2) 0.0636(14) Uani 1 1 d .
H1 H 0.1623 -0.0380 0.5554 0.076 Uiso 1 1 calc R
C2 C 0.1688(3) -0.0333(4) 0.4756(2) 0.0766(16) Uani 1 1 d .
H2 H 0.1671 -0.1177 0.4692 0.092 Uiso 1 1 calc R
C3 C 0.1751(2) 0.0446(4) 0.4344(2) 0.0622(13) Uani 1 1 d .
H3 H 0.1785 0.0136 0.4002 0.075 Uiso 1 1 calc R
C4 C 0.17627(18) 0.1687(4) 0.44428(18) 0.0457(11) Uani 1 1 d .
H4 H 0.1809 0.2230 0.4171 0.055 Uiso 1 1 calc R
C5 C 0.17042(16) 0.2123(3) 0.49510(17) 0.0349(9) Uani 1 1 d .
C6 C 0.17250(17) 0.3415(4) 0.51293(17) 0.0362(9) Uani 1 1 d .
C7 C 0.18700(19) 0.4993(4) 0.5732(2) 0.0506(11) Uani 1 1 d .
H7 H 0.1957 0.5471 0.6089 0.061 Uiso 1 1 calc R
C8 C 0.17418(19) 0.5425(4) 0.5150(2) 0.0504(12) Uani 1 1 d .
H8 H 0.1721 0.6246 0.5034 0.061 Uiso 1 1 calc R
C9 C 0.14479(17) 0.4465(3) 0.40721(17) 0.0424(10) Uani 1 1 d .
H9A H 0.1152 0.3836 0.3859 0.051 Uiso 1 1 calc R
H9B H 0.1776 0.4282 0.4003 0.051 Uiso 1 1 calc R
C10 C 0.11934(18) 0.5698(3) 0.37787(17) 0.0381(10) Uani 1 1 d .
C11 C 0.15305(19) 0.6462(4) 0.36260(19) 0.0506(11) Uani 1 1 d .
H11 H 0.1903 0.6209 0.3714 0.061 Uiso 1 1 calc R
C12 C 0.1322(2) 0.7597(4) 0.3344(2) 0.0555(12) Uani 1 1 d .
H12 H 0.1549 0.8108 0.3242 0.067 Uiso 1 1 calc R
C13 C 0.0774(2) 0.7945(4) 0.3221(2) 0.0618(13) Uani 1 1 d .
H13 H 0.0627 0.8702 0.3031 0.074 Uiso 1 1 calc R
C14 C 0.04348(19) 0.7197(4) 0.33719(19) 0.0517(11) Uani 1 1 d .
H14 H 0.0063 0.7459 0.3282 0.062 Uiso 1 1 calc R
C15 C 0.06356(17) 0.6062(3) 0.36557(18) 0.0377(9) Uani 1 1 d .
C16 C 0.02709(17) 0.5234(4) 0.3823(2) 0.0453(10) Uani 1 1 d .
H16A H 0.0244 0.4436 0.3630 0.054 Uiso 1 1 calc R
H16B H 0.0471 0.5122 0.4283 0.054 Uiso 1 1 calc R
C17 C -0.0792(2) 0.5409(4) 0.3030(2) 0.0584(13) Uani 1 1 d .
H17 H -0.0788 0.4904 0.2719 0.070 Uiso 1 1 calc R
C18 C -0.12578(19) 0.6009(4) 0.2990(2) 0.0543(12) Uani 1 1 d .
H18 H -0.1636 0.5972 0.2642 0.065 Uiso 1 1 calc R
C19 C -0.05258(17) 0.6465(4) 0.39082(18) 0.0395(10) Uani 1 1 d .
C20 C -0.01703(19) 0.6994(4) 0.4544(2) 0.0504(12) Uani 1 1 d .
N6 N 0.0320(2) 0.6495(7) 0.4923(3) 0.174(3) Uani 1 1 d .
C22 C 0.0652(3) 0.6993(9) 0.5504(4) 0.217(6) Uani 1 1 d .
H22 H 0.1024 0.6660 0.5755 0.260 Uiso 1 1 calc R
C23 C 0.0509(3) 0.7861(7) 0.5739(3) 0.142(3) Uani 1 1 d .
H23 H 0.0743 0.8105 0.6162 0.170 Uiso 1 1 calc R
C24 C 0.0007(4) 0.8414(9) 0.5355(4) 0.224(6) Uani 1 1 d .
H24 H -0.0112 0.9096 0.5495 0.269 Uiso 1 1 calc R
C25 C 0.16637(17) 0.0440(3) 0.7129(2) 0.0393(10) Uani 1 1 d .
C26 C 0.20386(16) -0.2006(3) 0.79024(18) 0.0350(9) Uani 1 1 d .
C27 C 0.12584(16) -0.0412(3) 0.72384(17) 0.0297(8) Uani 1 1 d .
C28 C 0.14186(15) -0.1504(3) 0.75845(16) 0.0272(8) Uani 1 1 d .
C29 C 0.10008(15) -0.2161(3) 0.76424(16) 0.0308(8) Uani 1 1 d .
H29 H 0.1107 -0.2904 0.7861 0.037 Uiso 1 1 calc R
C30 C 0.04268(15) -0.1766(3) 0.73897(17) 0.0315(9) Uani 1 1 d .
C31 C 0.02698(17) -0.0680(3) 0.70404(18) 0.0393(10) Uani 1 1 d .
H31 H -0.0114 -0.0392 0.6862 0.047 Uiso 1 1 calc R
C32 C 0.06765(16) -0.0035(3) 0.69576(18) 0.0372(9) Uani 1 1 d .
H32 H 0.0561 0.0672 0.6708 0.045 Uiso 1 1 calc R
C33 C 0.0000 -0.2486(5) 0.7500 0.0397(14) Uani 1 2 d S
N1 N 0.18507(14) 0.3746(3) 0.57114(14) 0.0417(8) Uani 1 1 d .
N2 N 0.16486(13) 0.4430(3) 0.47603(14) 0.0364(8) Uani 1 1 d .
N3 N 0.16543(14) 0.1358(3) 0.53631(15) 0.0436(9) Uani 1 1 d .
N4 N -0.03237(14) 0.5684(3) 0.36157(15) 0.0440(9) Uani 1 1 d .
N5 N -0.10989(14) 0.6683(3) 0.35328(15) 0.0433(8) Uani 1 1 d .
C21 C -0.0344(3) 0.7958(7) 0.4731(3) 0.160(4) Uani 1 1 d .
H21 H -0.0697 0.8340 0.4454 0.193 Uiso 1 1 calc R
O1 O 0.19576(13) 0.1189(2) 0.75428(15) 0.0603(9) Uani 1 1 d .
O2 O 0.16087(12) 0.0373(2) 0.65780(13) 0.0515(8) Uani 1 1 d .
O3 O 0.24089(11) -0.1509(2) 0.77893(11) 0.0400(6) Uani 1 1 d .
O4 O 0.21499(11) -0.2896(2) 0.82792(13) 0.0458(7) Uani 1 1 d .
O5 O 0.0000 -0.3607(3) 0.7500 0.0534(12) Uani 1 2 d S
O1W O 0.28003(19) 0.2875(4) 0.85334(15) 0.0822(11) Uani 1 1 d D
H1A H 0.256(2) 0.240(4) 0.8240(17) 0.123 Uiso 1 1 d D
H1B H 0.292(2) 0.342(4) 0.837(2) 0.123 Uiso 1 1 d 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 N1 151.11(11) . .
O2 Cd1 N5 97.05(11) . 5_566
N1 Cd1 N5 89.76(11) . 5_566
O2 Cd1 O4 104.07(10) . 4_556
N1 Cd1 O4 83.56(10) . 4_556
N5 Cd1 O4 147.55(10) 5_566 4_556
O2 Cd1 O3 123.51(9) . 4_556
N1 Cd1 O3 84.03(10) . 4_556
N5 Cd1 O3 92.09(10) 5_566 4_556
O4 Cd1 O3 55.70(9) 4_556 4_556
O2 Cd1 N3 83.93(10) . .
N1 Cd1 N3 68.48(11) . .
N5 Cd1 N3 119.88(11) 5_566 .
O4 Cd1 N3 87.01(10) 4_556 .
O3 Cd1 N3 136.32(10) 4_556 .
O2 Cd1 C26 118.29(10) . 4_556
N1 Cd1 C26 81.34(11) . 4_556
N5 Cd1 C26 119.58(12) 5_566 4_556
O4 Cd1 C26 28.02(10) 4_556 4_556
O3 Cd1 C26 27.76(9) 4_556 4_556
N3 Cd1 C26 111.69(11) . 4_556
N3 C1 C2 122.2(4) . .
N3 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 119.1(4) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.2(4) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 119.2(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N3 C5 C4 121.7(4) . .
N3 C5 C6 112.6(3) . .
C4 C5 C6 125.6(4) . .
N1 C6 N2 110.2(3) . .
N1 C6 C5 121.8(3) . .
N2 C6 C5 128.0(3) . .
C8 C7 N1 108.9(4) . .
C8 C7 H7 125.5 . .
N1 C7 H7 125.5 . .
C7 C8 N2 107.4(4) . .
C7 C8 H8 126.3 . .
N2 C8 H8 126.3 . .
N2 C9 C10 112.4(3) . .
N2 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
N2 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.9 . .
C11 C10 C15 120.4(4) . .
C11 C10 C9 117.8(4) . .
C15 C10 C9 121.8(4) . .
C10 C11 C12 121.0(4) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C13 C12 C11 118.3(4) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
C12 C13 C14 121.3(4) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C13 C14 C15 121.4(4) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C14 C15 C10 117.6(4) . .
C14 C15 C16 122.1(4) . .
C10 C15 C16 120.4(3) . .
N4 C16 C15 114.4(3) . .
N4 C16 H16A 108.7 . .
C15 C16 H16A 108.7 . .
N4 C16 H16B 108.7 . .
C15 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C18 C17 N4 106.8(4) . .
C18 C17 H17 126.6 . .
N4 C17 H17 126.6 . .
C17 C18 N5 110.5(4) . .
C17 C18 H18 124.7 . .
N5 C18 H18 124.7 . .
N5 C19 N4 110.6(3) . .
N5 C19 C20 124.3(4) . .
N4 C19 C20 125.1(4) . .
N6 C20 C21 119.6(5) . .
N6 C20 C19 118.7(4) . .
C21 C20 C19 121.7(5) . .
C20 N6 C22 118.8(6) . .
C23 C22 N6 126.1(7) . .
C23 C22 H22 116.9 . .
N6 C22 H22 116.9 . .
C22 C23 C24 116.5(7) . .
C22 C23 H23 121.8 . .
C24 C23 H23 121.8 . .
C23 C24 C21 119.2(7) . .
C23 C24 H24 120.4 . .
C21 C24 H24 120.4 . .
O1 C25 O2 126.4(4) . .
O1 C25 C27 118.8(4) . .
O2 C25 C27 114.4(4) . .
O3 C26 O4 124.0(3) . .
O3 C26 C28 119.0(3) . .
O4 C26 C28 117.0(3) . .
O3 C26 Cd1 63.00(19) . 4_546
O4 C26 Cd1 61.28(18) . 4_546
C28 C26 Cd1 172.6(3) . 4_546
C32 C27 C28 118.7(3) . .
C32 C27 C25 115.0(3) . .
C28 C27 C25 126.3(3) . .
C29 C28 C27 119.1(3) . .
C29 C28 C26 118.0(3) . .
C27 C28 C26 122.9(3) . .
C28 C29 C30 122.7(3) . .
C28 C29 H29 118.6 . .
C30 C29 H29 118.6 . .
C29 C30 C31 117.8(3) . .
C29 C30 C33 120.2(3) . .
C31 C30 C33 122.0(3) . .
C32 C31 C30 120.3(3) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C27 121.4(3) . .
C31 C32 H32 119.3 . .
C27 C32 H32 119.3 . .
O5 C33 C30 121.8(2) . .
O5 C33 C30 121.8(2) . 2_556
C30 C33 C30 116.4(5) . 2_556
C6 N1 C7 107.3(3) . .
C6 N1 Cd1 118.3(3) . .
C7 N1 Cd1 133.5(3) . .
C6 N2 C8 106.1(3) . .
C6 N2 C9 127.4(3) . .
C8 N2 C9 126.2(3) . .
C1 N3 C5 118.6(4) . .
C1 N3 Cd1 122.7(3) . .
C5 N3 Cd1 116.6(2) . .
C19 N4 C17 106.8(3) . .
C19 N4 C16 130.4(3) . .
C17 N4 C16 122.8(3) . .
C19 N5 C18 105.3(3) . .
C19 N5 Cd1 137.4(3) . 5_566
C18 N5 Cd1 117.2(3) . 5_566
C20 C21 C24 119.5(6) . .
C20 C21 H21 120.2 . .
C24 C21 H21 120.2 . .
C25 O2 Cd1 104.4(2) . .
C26 O3 Cd1 89.2(2) . 4_546
C26 O4 Cd1 90.7(2) . 4_546
H1A O1W H1B 109(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.239(3) .
Cd1 N1 2.322(3) .
Cd1 N5 2.342(3) 5_566
Cd1 O4 2.349(2) 4_556
Cd1 O3 2.386(2) 4_556
Cd1 N3 2.479(3) .
Cd1 C26 2.678(4) 4_556
C1 N3 1.333(5) .
C1 C2 1.381(6) .
C1 H1 0.9300 .
C2 C3 1.370(6) .
C2 H2 0.9300 .
C3 C4 1.371(5) .
C3 H3 0.9300 .
C4 C5 1.383(5) .
C4 H4 0.9300 .
C5 N3 1.347(4) .
C5 C6 1.465(5) .
C6 N1 1.318(4) .
C6 N2 1.368(4) .
C7 C8 1.351(5) .
C7 N1 1.359(5) .
C7 H7 0.9300 .
C8 N2 1.373(5) .
C8 H8 0.9300 .
C9 N2 1.467(4) .
C9 C10 1.511(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.384(5) .
C10 C15 1.394(5) .
C11 C12 1.387(5) .
C11 H11 0.9300 .
C12 C13 1.363(6) .
C12 H12 0.9300 .
C13 C14 1.376(6) .
C13 H13 0.9300 .
C14 C15 1.385(5) .
C14 H14 0.9300 .
C15 C16 1.501(5) .
C16 N4 1.463(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.341(5) .
C17 N4 1.370(5) .
C17 H17 0.9300 .
C18 N5 1.370(5) .
C18 H18 0.9300 .
C19 N5 1.337(4) .
C19 N4 1.362(5) .
C19 C20 1.460(5) .
C20 N6 1.273(6) .
C20 C21 1.307(7) .
N6 C22 1.343(7) .
C22 C23 1.247(8) .
C22 H22 0.9300 .
C23 C24 1.321(9) .
C23 H23 0.9300 .
C24 C21 1.408(8) .
C24 H24 0.9300 .
C25 O1 1.222(4) .
C25 O2 1.260(5) .
C25 C27 1.522(5) .
C26 O3 1.248(4) .
C26 O4 1.258(4) .
C26 C28 1.514(5) .
C26 Cd1 2.678(4) 4_546
C27 C32 1.389(5) .
C27 C28 1.393(5) .
C28 C29 1.367(5) .
C29 C30 1.381(5) .
C29 H29 0.9300 .
C30 C31 1.391(5) .
C30 C33 1.488(4) .
C31 C32 1.366(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O5 1.222(6) .
C33 C30 1.488(4) 2_556
N5 Cd1 2.342(3) 5_566
C21 H21 0.9300 .
O3 Cd1 2.386(2) 4_546
O4 Cd1 2.349(2) 4_546
O1W H1A 0.85(4) .
O1W H1B 0.85(5) .
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
O1W H1A O1 0.85(4) 2.11(4) 2.957(4) 177(5) .
O1W H1B O3 0.85(5) 2.47(4) 3.017(4) 123(4) 4_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 C1 C2 C3 2.3(8) . .
C1 C2 C3 C4 -1.3(8) . .
C2 C3 C4 C5 -0.7(7) . .
C3 C4 C5 N3 2.1(6) . .
C3 C4 C5 C6 178.1(4) . .
N3 C5 C6 N1 18.1(5) . .
C4 C5 C6 N1 -158.2(4) . .
N3 C5 C6 N2 -164.8(4) . .
C4 C5 C6 N2 18.9(6) . .
N1 C7 C8 N2 -0.8(5) . .
N2 C9 C10 C11 105.1(4) . .
N2 C9 C10 C15 -75.7(5) . .
C15 C10 C11 C12 -0.5(6) . .
C9 C10 C11 C12 178.8(4) . .
C10 C11 C12 C13 0.0(6) . .
C11 C12 C13 C14 0.2(7) . .
C12 C13 C14 C15 0.0(7) . .
C13 C14 C15 C10 -0.5(6) . .
C13 C14 C15 C16 -179.9(4) . .
C11 C10 C15 C14 0.7(6) . .
C9 C10 C15 C14 -178.5(3) . .
C11 C10 C15 C16 -179.9(4) . .
C9 C10 C15 C16 0.9(6) . .
C14 C15 C16 N4 4.6(6) . .
C10 C15 C16 N4 -174.8(3) . .
N4 C17 C18 N5 1.1(5) . .
N5 C19 C20 N6 161.9(6) . .
N4 C19 C20 N6 -18.0(8) . .
N5 C19 C20 C21 -17.9(8) . .
N4 C19 C20 C21 162.2(6) . .
C21 C20 N6 C22 -1.3(13) . .
C19 C20 N6 C22 178.9(8) . .
C20 N6 C22 C23 6.1(19) . .
N6 C22 C23 C24 -7(2) . .
C22 C23 C24 C21 3.6(18) . .
O1 C25 C27 C32 96.9(4) . .
O2 C25 C27 C32 -75.8(4) . .
O1 C25 C27 C28 -83.3(5) . .
O2 C25 C27 C28 104.1(4) . .
C32 C27 C28 C29 -0.7(5) . .
C25 C27 C28 C29 179.4(3) . .
C32 C27 C28 C26 179.2(3) . .
C25 C27 C28 C26 -0.6(6) . .
O3 C26 C28 C29 171.0(3) . .
O4 C26 C28 C29 -10.4(5) . .
O3 C26 C28 C27 -9.0(5) . .
O4 C26 C28 C27 169.6(3) . .
C27 C28 C29 C30 -2.3(5) . .
C26 C28 C29 C30 177.8(3) . .
C28 C29 C30 C31 2.8(5) . .
C28 C29 C30 C33 -176.5(3) . .
C29 C30 C31 C32 -0.3(6) . .
C33 C30 C31 C32 179.0(3) . .
C30 C31 C32 C27 -2.7(6) . .
C28 C27 C32 C31 3.2(6) . .
C25 C27 C32 C31 -177.0(4) . .
C29 C30 C33 O5 -38.2(4) . .
C31 C30 C33 O5 142.5(3) . .
C29 C30 C33 C30 141.8(4) . 2_556
C31 C30 C33 C30 -37.5(3) . 2_556
N2 C6 N1 C7 -1.3(5) . .
C5 C6 N1 C7 176.3(4) . .
N2 C6 N1 Cd1 169.5(2) . .
C5 C6 N1 Cd1 -12.9(5) . .
C8 C7 N1 C6 1.3(5) . .
C8 C7 N1 Cd1 -167.5(3) . .
O2 Cd1 N1 C6 -14.8(4) . .
N5 Cd1 N1 C6 -119.0(3) 5_566 .
O4 Cd1 N1 C6 92.8(3) 4_556 .
O3 Cd1 N1 C6 148.8(3) 4_556 .
N3 Cd1 N1 C6 3.5(3) . .
C26 Cd1 N1 C6 121.0(3) 4_556 .
O2 Cd1 N1 C7 153.0(3) . .
N5 Cd1 N1 C7 48.8(4) 5_566 .
O4 Cd1 N1 C7 -99.4(4) 4_556 .
O3 Cd1 N1 C7 -43.4(4) 4_556 .
N3 Cd1 N1 C7 171.3(4) . .
C26 Cd1 N1 C7 -71.2(4) 4_556 .
N1 C6 N2 C8 0.8(4) . .
C5 C6 N2 C8 -176.6(4) . .
N1 C6 N2 C9 -173.4(3) . .
C5 C6 N2 C9 9.2(6) . .
C7 C8 N2 C6 0.1(5) . .
C7 C8 N2 C9 174.3(4) . .
C10 C9 N2 C6 157.8(4) . .
C10 C9 N2 C8 -15.3(6) . .
C2 C1 N3 C5 -1.0(7) . .
C2 C1 N3 Cd1 -163.8(4) . .
C4 C5 N3 C1 -1.2(6) . .
C6 C5 N3 C1 -177.7(4) . .
C4 C5 N3 Cd1 162.7(3) . .
C6 C5 N3 Cd1 -13.8(4) . .
O2 Cd1 N3 C1 -19.3(3) . .
N1 Cd1 N3 C1 169.4(4) . .
N5 Cd1 N3 C1 -114.0(3) 5_566 .
O4 Cd1 N3 C1 85.2(3) 4_556 .
O3 Cd1 N3 C1 114.5(3) 4_556 .
C26 Cd1 N3 C1 98.8(3) 4_556 .
O2 Cd1 N3 C5 177.5(3) . .
N1 Cd1 N3 C5 6.3(3) . .
N5 Cd1 N3 C5 82.9(3) 5_566 .
O4 Cd1 N3 C5 -78.0(3) 4_556 .
O3 Cd1 N3 C5 -48.6(3) 4_556 .
C26 Cd1 N3 C5 -64.4(3) 4_556 .
N5 C19 N4 C17 0.4(5) . .
C20 C19 N4 C17 -179.7(4) . .
N5 C19 N4 C16 176.6(4) . .
C20 C19 N4 C16 -3.5(7) . .
C18 C17 N4 C19 -0.9(5) . .
C18 C17 N4 C16 -177.4(4) . .
C15 C16 N4 C19 -85.8(5) . .
C15 C16 N4 C17 89.8(5) . .
N4 C19 N5 C18 0.3(5) . .
C20 C19 N5 C18 -179.6(4) . .
N4 C19 N5 Cd1 175.6(3) . 5_566
C20 C19 N5 Cd1 -4.3(7) . 5_566
C17 C18 N5 C19 -0.9(5) . .
C17 C18 N5 Cd1 -177.3(3) . 5_566
N6 C20 C21 C24 -1.5(13) . .
C19 C20 C21 C24 178.3(8) . .
C23 C24 C21 C20 0.4(17) . .
O1 C25 O2 Cd1 -21.6(5) . .
C27 C25 O2 Cd1 150.4(2) . .
N1 Cd1 O2 C25 -163.8(2) . .
N5 Cd1 O2 C25 -61.4(3) 5_566 .
O4 Cd1 O2 C25 93.8(3) 4_556 .
O3 Cd1 O2 C25 35.9(3) 4_556 .
N3 Cd1 O2 C25 179.2(3) . .
C26 Cd1 O2 C25 67.8(3) 4_556 .
O4 C26 O3 Cd1 -6.5(4) . 4_546
C28 C26 O3 Cd1 172.0(3) . 4_546
O3 C26 O4 Cd1 6.6(4) . 4_546
C28 C26 O4 Cd1 -171.9(3) . 4_546
