#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503279.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_4503279
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         ' C41 H28 Cd2 N6 O10, H2 O'
_chemical_formula_sum            'C41 H30 Cd2 N6 O11'
_chemical_formula_weight         1007.51
_chemical_name_systematic
;
 ?
;
_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                95.6190(10)
_cell_angle_beta                 101.7810(10)
_cell_angle_gamma                100.5100(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6390(4)
_cell_length_b                   11.3020(5)
_cell_length_c                   16.0970(6)
_cell_measurement_reflns_used    10336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      1.31
_cell_volume                     1844.52(13)
_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 0.988
_diffrn_measured_fraction_theta_max 0.873
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11368
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0259
_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)+(0.0383P)²+0.8699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                7433
_reflns_number_total             8250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7009385-file001.cif
_cod_data_source_block           6
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.177191(15) -0.752543(14) 0.485981(10) 0.02545(5) Uani 1 1 d .
Cd2 Cd 0.036800(17) 0.422460(15) 0.289109(11) 0.03185(6) Uani 1 1 d .
C1 C 0.4694(3) 0.7228(3) 0.46790(18) 0.0439(6) Uani 1 1 d .
H1 H 0.4534 0.6524 0.4930 0.053 Uiso 1 1 calc R
C2 C 0.5888(3) 0.7547(3) 0.44500(18) 0.0468(7) Uani 1 1 d .
H2 H 0.6514 0.7069 0.4544 0.056 Uiso 1 1 calc R
C3 C 0.6119(3) 0.8586(3) 0.40823(17) 0.0455(7) Uani 1 1 d .
H3 H 0.6919 0.8835 0.3937 0.055 Uiso 1 1 calc R
C4 C 0.5155(3) 0.9266(3) 0.39279(16) 0.0389(6) Uani 1 1 d .
H4 H 0.5292 0.9963 0.3668 0.047 Uiso 1 1 calc R
C5 C 0.3975(2) 0.8885(2) 0.41701(14) 0.0290(5) Uani 1 1 d .
C6 C 0.2872(2) 0.9519(2) 0.40666(14) 0.0274(4) Uani 1 1 d .
C7 C 0.0955(3) 0.9849(2) 0.41487(16) 0.0354(5) Uani 1 1 d .
H7 H 0.0126 0.9761 0.4268 0.042 Uiso 1 1 calc R
C8 C 0.1498(3) 1.0736(2) 0.37432(16) 0.0366(5) Uani 1 1 d .
H8 H 0.1120 1.1361 0.3538 0.044 Uiso 1 1 calc R
C9 C 0.3545(3) 1.1279(2) 0.32289(16) 0.0366(5) Uani 1 1 d .
H9A H 0.4435 1.1509 0.3574 0.044 Uiso 1 1 calc R
H9B H 0.3222 1.2018 0.3144 0.044 Uiso 1 1 calc R
C10 C 0.3557(3) 1.0623(2) 0.23741(15) 0.0331(5) Uani 1 1 d .
C11 C 0.4593(3) 1.0978(3) 0.19886(19) 0.0475(7) Uani 1 1 d .
H11 H 0.5277 1.1623 0.2259 0.057 Uiso 1 1 calc R
C12 C 0.4610(4) 1.0370(3) 0.1196(2) 0.0589(8) Uani 1 1 d .
H12 H 0.5291 1.0623 0.0931 0.071 Uiso 1 1 calc R
C13 C 0.3608(4) 0.9384(3) 0.0802(2) 0.0527(8) Uani 1 1 d .
H13 H 0.3626 0.8974 0.0276 0.063 Uiso 1 1 calc R
C14 C 0.2586(3) 0.9013(2) 0.11879(16) 0.0381(6) Uani 1 1 d .
C15 C 0.2550(3) 0.9654(2) 0.19605(15) 0.0346(5) Uani 1 1 d .
H15 H 0.1839 0.9430 0.2206 0.041 Uiso 1 1 calc R
C16 C 0.1585(3) 0.7848(2) 0.08526(17) 0.0407(6) Uani 1 1 d .
H16A H 0.0708 0.7991 0.0829 0.049 Uiso 1 1 calc R
H16B H 0.1640 0.7547 0.0278 0.049 Uiso 1 1 calc R
C17 C 0.3074(3) 0.6992(3) 0.19676(18) 0.0410(6) Uani 1 1 d .
H17 H 0.3850 0.7535 0.1979 0.049 Uiso 1 1 calc R
C18 C 0.2917(3) 0.6104(3) 0.24634(17) 0.0397(6) Uani 1 1 d .
H18 H 0.3576 0.5941 0.2886 0.048 Uiso 1 1 calc R
C19 C 0.1018(2) 0.5999(2) 0.16292(14) 0.0298(5) Uani 1 1 d .
C20 C -0.0366(2) 0.5497(2) 0.12129(15) 0.0306(5) Uani 1 1 d .
C21 C -0.1021(3) 0.5761(2) 0.04319(16) 0.0391(6) Uani 1 1 d .
H21 H -0.0603 0.6331 0.0145 0.047 Uiso 1 1 calc R
C22 C -0.2306(3) 0.5159(3) 0.00940(18) 0.0499(7) Uani 1 1 d .
H22 H -0.2762 0.5326 -0.0424 0.060 Uiso 1 1 calc R
C23 C -0.2906(3) 0.4317(3) 0.05218(19) 0.0500(7) Uani 1 1 d .
H23 H -0.3769 0.3906 0.0301 0.060 Uiso 1 1 calc R
C24 C -0.2195(3) 0.4091(2) 0.12920(18) 0.0410(6) Uani 1 1 d .
H0 H -0.2595 0.3510 0.1580 0.049 Uiso 1 1 calc R
C25 C 0.0239(3) 0.2045(2) 0.16545(16) 0.0365(5) Uani 1 1 d .
C26 C -0.1486(2) 0.1629(2) 0.30195(15) 0.0305(5) Uani 1 1 d .
C27 C -0.1510(2) 0.0692(2) 0.22623(14) 0.0271(4) Uani 1 1 d .
C28 C -0.0821(3) 0.0927(2) 0.16196(15) 0.0319(5) Uani 1 1 d .
C29 C -0.1047(3) 0.0044(2) 0.09075(16) 0.0414(6) Uani 1 1 d .
H29 H -0.0616 0.0207 0.0471 0.050 Uiso 1 1 calc R
C30 C -0.1888(3) -0.1062(2) 0.08309(16) 0.0417(6) Uani 1 1 d .
H30 H -0.2026 -0.1631 0.0346 0.050 Uiso 1 1 calc R
C31 C -0.2523(2) -0.1322(2) 0.14761(15) 0.0314(5) Uani 1 1 d .
C32 C -0.2330(2) -0.0441(2) 0.21895(14) 0.0302(5) Uani 1 1 d .
H32 H -0.2759 -0.0617 0.2625 0.036 Uiso 1 1 calc R
C33 C -0.3437(3) -0.2525(2) 0.13828(16) 0.0362(5) Uani 1 1 d .
C34 C -0.2133(2) -0.3107(2) 0.27177(14) 0.0277(4) Uani 1 1 d .
H34 H -0.1483 -0.2418 0.2755 0.033 Uiso 1 1 calc R
C35 C -0.3272(2) -0.3311(2) 0.20702(15) 0.0297(5) Uani 1 1 d .
C36 C -0.4249(2) -0.4338(2) 0.20304(16) 0.0337(5) Uani 1 1 d .
H36 H -0.5014 -0.4488 0.1601 0.040 Uiso 1 1 calc R
C37 C -0.4088(2) -0.5129(2) 0.26207(16) 0.0329(5) Uani 1 1 d .
H37 H -0.4756 -0.5799 0.2593 0.040 Uiso 1 1 calc R
C38 C -0.2940(2) -0.49469(19) 0.32606(14) 0.0267(4) Uani 1 1 d .
C39 C -0.1953(2) -0.39193(19) 0.33114(14) 0.0251(4) Uani 1 1 d .
C40 C -0.2796(2) -0.5904(2) 0.38444(15) 0.0296(5) Uani 1 1 d .
C41 C -0.0644(2) -0.36139(19) 0.39538(14) 0.0252(4) Uani 1 1 d .
N1 N -0.0965(2) 0.46712(19) 0.16359(13) 0.0333(4) Uani 1 1 d .
N2 N 0.1649(2) 0.54865(19) 0.22510(13) 0.0333(4) Uani 1 1 d .
N3 N 0.1862(2) 0.69378(19) 0.14403(13) 0.0333(4) Uani 1 1 d .
N4 N 0.1812(2) 0.91024(18) 0.43542(13) 0.0312(4) Uani 1 1 d .
N5 N 0.2716(2) 1.05322(17) 0.36946(12) 0.0302(4) Uani 1 1 d .
N6 N 0.3760(2) 0.78882(18) 0.45546(13) 0.0325(4) Uani 1 1 d .
O1 O 0.09603(18) 0.25097(15) 0.23800(11) 0.0366(4) Uani 1 1 d .
O2 O 0.0368(3) 0.2398(2) 0.09673(13) 0.0649(7) Uani 1 1 d .
O3 O -0.1362(2) 0.27199(16) 0.29191(14) 0.0481(5) Uani 1 1 d .
O4 O -0.1672(2) 0.12120(17) 0.36920(11) 0.0399(4) Uani 1 1 d .
O5 O 0.02975(16) -0.40177(16) 0.37665(11) 0.0339(4) Uani 1 1 d .
O6 O -0.05257(16) -0.28637(15) 0.46077(10) 0.0322(4) Uani 1 1 d .
O7 O -0.18020(19) -0.56753(15) 0.44685(11) 0.0385(4) Uani 1 1 d .
O8 O -0.36213(19) -0.68646(17) 0.36914(13) 0.0448(5) Uani 1 1 d .
O9 O -0.4280(2) -0.2875(2) 0.07304(14) 0.0657(7) Uani 1 1 d .
O1W O 0.1658(2) 0.39876(18) 0.41673(12) 0.0437(4) Uani 1 1 d D
H1A H 0.137(4) 0.3383(18) 0.4443(18) 0.066 Uiso 1 1 d D
H1B H 0.173(4) 0.4628(16) 0.4550(16) 0.066 Uiso 1 1 d D
O2W O 0.3230(4) 0.3264(4) 0.1412(4) 0.1281(15) Uani 1 1 d D
H2A H 0.238(2) 0.299(6) 0.143(5) 0.192 Uiso 1 1 d D
H2B H 0.351(6) 0.256(3) 0.139(5) 0.192 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
O7 Cd1 O4 107.67(6) . 1_545
O7 Cd1 N4 162.18(7) . 2_556
O4 Cd1 N4 90.12(7) 1_545 2_556
O7 Cd1 O6 94.94(6) . 2_546
O4 Cd1 O6 92.47(6) 1_545 2_546
N4 Cd1 O6 85.04(7) 2_556 2_546
O7 Cd1 N6 101.05(7) . 2_556
O4 Cd1 N6 119.00(7) 1_545 2_556
N4 Cd1 N6 68.24(7) 2_556 2_556
O6 Cd1 N6 137.40(6) 2_546 2_556
N2 Cd2 O1 95.12(7) . .
N2 Cd2 O3 154.78(8) . .
O1 Cd2 O3 76.60(7) . .
N2 Cd2 O1W 106.99(8) . .
O1 Cd2 O1W 84.02(6) . .
O3 Cd2 O1W 95.92(8) . .
N2 Cd2 O5 85.66(7) . 1_565
O1 Cd2 O5 162.35(6) . 1_565
O3 Cd2 O5 109.45(6) . 1_565
O1W Cd2 O5 78.92(6) . 1_565
N2 Cd2 N1 71.43(7) . .
O1 Cd2 N1 101.64(7) . .
O3 Cd2 N1 86.76(8) . .
O1W Cd2 N1 174.19(7) . .
O5 Cd2 N1 95.33(6) 1_565 .
N6 C1 C2 122.9(3) . .
N6 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 118.3(3) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 119.7(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 118.8(3) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N6 C5 C4 121.7(2) . .
N6 C5 C6 113.0(2) . .
C4 C5 C6 125.3(2) . .
N4 C6 N5 109.6(2) . .
N4 C6 C5 120.3(2) . .
N5 C6 C5 130.1(2) . .
C8 C7 N4 109.4(2) . .
C8 C7 H7 125.3 . .
N4 C7 H7 125.3 . .
C7 C8 N5 106.6(2) . .
C7 C8 H8 126.7 . .
N5 C8 H8 126.7 . .
N5 C9 C10 112.38(19) . .
N5 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
N5 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.9 . .
C11 C10 C15 119.0(2) . .
C11 C10 C9 119.9(2) . .
C15 C10 C9 121.1(2) . .
C10 C11 C12 120.1(3) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 120.1(3) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C12 120.2(3) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 119.4(3) . .
C13 C14 C16 122.1(3) . .
C15 C14 C16 118.2(2) . .
C14 C15 C10 121.2(2) . .
C14 C15 H15 119.4 . .
C10 C15 H15 119.4 . .
N3 C16 C14 108.3(2) . .
N3 C16 H16A 110.0 . .
C14 C16 H16A 110.0 . .
N3 C16 H16B 110.0 . .
C14 C16 H16B 110.0 . .
H16A C16 H16B 108.4 . .
C18 C17 N3 106.8(2) . .
C18 C17 H17 126.6 . .
N3 C17 H17 126.6 . .
C17 C18 N2 109.5(2) . .
C17 C18 H18 125.2 . .
N2 C18 H18 125.2 . .
N2 C19 N3 109.9(2) . .
N2 C19 C20 121.0(2) . .
N3 C19 C20 129.0(2) . .
N1 C20 C21 121.2(2) . .
N1 C20 C19 113.5(2) . .
C21 C20 C19 125.3(2) . .
C22 C21 C20 118.7(3) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
C23 C22 C21 120.0(3) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 118.4(3) . .
C22 C23 H23 120.8 . .
C24 C23 H23 120.8 . .
N1 C24 C23 122.7(3) . .
N1 C24 H0 118.7 . .
C23 C24 H0 118.7 . .
O2 C25 O1 124.9(3) . .
O2 C25 C28 117.6(2) . .
O1 C25 C28 117.4(2) . .
O3 C26 O4 125.0(2) . .
O3 C26 C27 118.8(2) . .
O4 C26 C27 116.0(2) . .
C32 C27 C28 118.7(2) . .
C32 C27 C26 117.0(2) . .
C28 C27 C26 124.2(2) . .
C29 C28 C27 118.7(2) . .
C29 C28 C25 115.8(2) . .
C27 C28 C25 125.4(2) . .
C30 C29 C28 122.0(2) . .
C30 C29 H29 119.0 . .
C28 C29 H29 119.0 . .
C31 C30 C29 119.6(2) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C32 119.3(2) . .
C30 C31 C33 119.0(2) . .
C32 C31 C33 121.6(2) . .
C27 C32 C31 121.5(2) . .
C27 C32 H32 119.2 . .
C31 C32 H32 119.2 . .
O9 C33 C35 120.3(2) . .
O9 C33 C31 119.5(2) . .
C35 C33 C31 120.1(2) . .
C35 C34 C39 121.1(2) . .
C35 C34 H34 119.5 . .
C39 C34 H34 119.5 . .
C34 C35 C36 118.8(2) . .
C34 C35 C33 122.2(2) . .
C36 C35 C33 118.9(2) . .
C37 C36 C35 120.4(2) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C36 C37 C38 121.3(2) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C37 C38 C39 119.0(2) . .
C37 C38 C40 118.1(2) . .
C39 C38 C40 122.9(2) . .
C34 C39 C38 119.4(2) . .
C34 C39 C41 115.39(19) . .
C38 C39 C41 125.15(19) . .
O8 C40 O7 123.3(2) . .
O8 C40 C38 119.5(2) . .
O7 C40 C38 117.2(2) . .
O5 C41 O6 123.1(2) . .
O5 C41 C39 118.66(19) . .
O6 C41 C39 117.80(19) . .
C24 N1 C20 119.1(2) . .
C24 N1 Cd2 124.55(18) . .
C20 N1 Cd2 116.06(16) . .
C19 N2 C18 107.0(2) . .
C19 N2 Cd2 115.82(16) . .
C18 N2 Cd2 134.96(17) . .
C19 N3 C17 106.8(2) . .
C19 N3 C16 129.4(2) . .
C17 N3 C16 123.6(2) . .
C6 N4 C7 107.0(2) . .
C6 N4 Cd1 120.37(15) . 2_556
C7 N4 Cd1 132.40(16) . 2_556
C6 N5 C8 107.3(2) . .
C6 N5 C9 131.3(2) . .
C8 N5 C9 121.1(2) . .
C1 N6 C5 118.5(2) . .
C1 N6 Cd1 123.85(18) . 2_556
C5 N6 Cd1 117.24(15) . 2_556
C25 O1 Cd2 111.25(16) . .
C26 O3 Cd2 134.44(18) . .
C26 O4 Cd1 120.60(16) . 1_565
C41 O5 Cd2 131.62(15) . 1_545
C41 O6 Cd1 100.34(14) . 2_546
C40 O7 Cd1 101.65(14) . .
Cd2 O1W H1A 119(2) . .
Cd2 O1W H1B 109(2) . .
H1A O1W H1B 101.2(14) . .
H2A O2W H2B 100(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.2459(17) .
Cd1 O4 2.2788(17) 1_545
Cd1 N4 2.284(2) 2_556
Cd1 O6 2.3626(16) 2_546
Cd1 N6 2.471(2) 2_556
Cd2 N2 2.260(2) .
Cd2 O1 2.2750(17) .
Cd2 O3 2.2778(19) .
Cd2 O1W 2.2948(19) .
Cd2 O5 2.3425(17) 1_565
Cd2 N1 2.375(2) .
C1 N6 1.343(3) .
C1 C2 1.389(4) .
C1 H1 0.9300 .
C2 C3 1.371(4) .
C2 H2 0.9300 .
C3 C4 1.387(4) .
C3 H3 0.9300 .
C4 C5 1.396(3) .
C4 H4 0.9300 .
C5 N6 1.343(3) .
C5 C6 1.473(3) .
C6 N4 1.331(3) .
C6 N5 1.364(3) .
C7 C8 1.355(4) .
C7 N4 1.365(3) .
C7 H7 0.9300 .
C8 N5 1.373(3) .
C8 H8 0.9300 .
C9 N5 1.474(3) .
C9 C10 1.501(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.389(4) .
C10 C15 1.389(3) .
C11 C12 1.393(4) .
C11 H11 0.9300 .
C12 C13 1.390(5) .
C12 H12 0.9300 .
C13 C14 1.380(4) .
C13 H13 0.9300 .
C14 C15 1.388(4) .
C14 C16 1.508(4) .
C15 H15 0.9300 .
C16 N3 1.492(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.349(4) .
C17 N3 1.379(3) .
C17 H17 0.9300 .
C18 N2 1.359(3) .
C18 H18 0.9300 .
C19 N2 1.330(3) .
C19 N3 1.360(3) .
C19 C20 1.469(3) .
C20 N1 1.351(3) .
C20 C21 1.396(3) .
C21 C22 1.382(4) .
C21 H21 0.9300 .
C22 C23 1.369(5) .
C22 H22 0.9300 .
C23 C24 1.387(4) .
C23 H23 0.9300 .
C24 N1 1.330(3) .
C24 H0 0.9300 .
C25 O2 1.237(3) .
C25 O1 1.263(3) .
C25 C28 1.521(4) .
C26 O3 1.246(3) .
C26 O4 1.259(3) .
C26 C27 1.527(3) .
C27 C32 1.392(3) .
C27 C28 1.404(3) .
C28 C29 1.394(3) .
C29 C30 1.377(4) .
C29 H29 0.9300 .
C30 C31 1.377(4) .
C30 H30 0.9300 .
C31 C32 1.399(3) .
C31 C33 1.495(3) .
C32 H32 0.9300 .
C33 O9 1.212(3) .
C33 C35 1.488(3) .
C34 C35 1.394(3) .
C34 C39 1.398(3) .
C34 H34 0.9300 .
C35 C36 1.397(3) .
C36 C37 1.374(3) .
C36 H36 0.9300 .
C37 C38 1.396(3) .
C37 H37 0.9300 .
C38 C39 1.400(3) .
C38 C40 1.509(3) .
C39 C41 1.515(3) .
C40 O8 1.234(3) .
C40 O7 1.269(3) .
C41 O5 1.252(3) .
C41 O6 1.255(3) .
N4 Cd1 2.284(2) 2_556
N6 Cd1 2.471(2) 2_556
O4 Cd1 2.2787(17) 1_565
O5 Cd2 2.3425(17) 1_545
O6 Cd1 2.3626(16) 2_546
O1W H1A 0.891(10) .
O1W H1B 0.885(10) .
O2W H2A 0.91(4) .
O2W H2B 0.90(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 O6 0.891(10) 2.009(19) 2.803(3) 148(3) 2_556
O1W H1B O7 0.885(10) 1.86(3) 2.724(3) 165(3) 2_556
O2W H2A O2 0.91(4) 2.08(3) 2.937(5) 158(7) .
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
N6 C1 C2 C3 0.1(4) . .
C1 C2 C3 C4 -1.8(4) . .
C2 C3 C4 C5 1.4(4) . .
C3 C4 C5 N6 0.7(4) . .
C3 C4 C5 C6 178.7(2) . .
N6 C5 C6 N4 1.0(3) . .
C4 C5 C6 N4 -177.1(2) . .
N6 C5 C6 N5 -178.4(2) . .
C4 C5 C6 N5 3.5(4) . .
N4 C7 C8 N5 0.2(3) . .
N5 C9 C10 C11 -157.3(2) . .
N5 C9 C10 C15 22.2(3) . .
C15 C10 C11 C12 0.4(4) . .
C9 C10 C11 C12 179.8(3) . .
C10 C11 C12 C13 -1.8(5) . .
C11 C12 C13 C14 0.7(6) . .
C12 C13 C14 C15 1.8(5) . .
C12 C13 C14 C16 -171.0(3) . .
C13 C14 C15 C10 -3.3(4) . .
C16 C14 C15 C10 169.8(2) . .
C11 C10 C15 C14 2.2(4) . .
C9 C10 C15 C14 -177.2(2) . .
C13 C14 C16 N3 105.7(3) . .
C15 C14 C16 N3 -67.2(3) . .
N3 C17 C18 N2 1.0(3) . .
N2 C19 C20 N1 13.1(3) . .
N3 C19 C20 N1 -171.4(2) . .
N2 C19 C20 C21 -163.2(2) . .
N3 C19 C20 C21 12.3(4) . .
N1 C20 C21 C22 0.0(4) . .
C19 C20 C21 C22 176.0(2) . .
C20 C21 C22 C23 -0.4(4) . .
C21 C22 C23 C24 0.0(4) . .
C22 C23 C24 N1 1.0(4) . .
O3 C26 C27 C32 -144.5(2) . .
O4 C26 C27 C32 31.6(3) . .
O3 C26 C27 C28 31.8(4) . .
O4 C26 C27 C28 -152.1(2) . .
C32 C27 C28 C29 3.9(3) . .
C26 C27 C28 C29 -172.3(2) . .
C32 C27 C28 C25 -171.7(2) . .
C26 C27 C28 C25 12.1(4) . .
O2 C25 C28 C29 34.0(4) . .
O1 C25 C28 C29 -142.8(2) . .
O2 C25 C28 C27 -150.2(3) . .
O1 C25 C28 C27 32.9(4) . .
C27 C28 C29 C30 -2.2(4) . .
C25 C28 C29 C30 173.8(3) . .
C28 C29 C30 C31 -0.6(4) . .
C29 C30 C31 C32 1.7(4) . .
C29 C30 C31 C33 179.8(2) . .
C28 C27 C32 C31 -2.9(3) . .
C26 C27 C32 C31 173.6(2) . .
C30 C31 C32 C27 0.1(4) . .
C33 C31 C32 C27 -178.0(2) . .
C30 C31 C33 O9 -50.4(4) . .
C32 C31 C33 O9 127.7(3) . .
C30 C31 C33 C35 126.9(3) . .
C32 C31 C33 C35 -55.1(3) . .
C39 C34 C35 C36 1.0(3) . .
C39 C34 C35 C33 -174.2(2) . .
O9 C33 C35 C34 162.7(3) . .
C31 C33 C35 C34 -14.5(4) . .
O9 C33 C35 C36 -12.4(4) . .
C31 C33 C35 C36 170.3(2) . .
C34 C35 C36 C37 0.1(4) . .
C33 C35 C36 C37 175.5(2) . .
C35 C36 C37 C38 -1.5(4) . .
C36 C37 C38 C39 1.7(4) . .
C36 C37 C38 C40 -175.6(2) . .
C35 C34 C39 C38 -0.8(3) . .
C35 C34 C39 C41 177.3(2) . .
C37 C38 C39 C34 -0.6(3) . .
C40 C38 C39 C34 176.6(2) . .
C37 C38 C39 C41 -178.4(2) . .
C40 C38 C39 C41 -1.3(3) . .
C37 C38 C40 O8 7.1(3) . .
C39 C38 C40 O8 -170.1(2) . .
C37 C38 C40 O7 -174.0(2) . .
C39 C38 C40 O7 8.8(3) . .
C34 C39 C41 O5 -89.1(3) . .
C38 C39 C41 O5 88.8(3) . .
C34 C39 C41 O6 83.5(3) . .
C38 C39 C41 O6 -98.5(3) . .
C23 C24 N1 C20 -1.5(4) . .
C23 C24 N1 Cd2 -174.9(2) . .
C21 C20 N1 C24 1.0(4) . .
C19 C20 N1 C24 -175.5(2) . .
C21 C20 N1 Cd2 174.92(18) . .
C19 C20 N1 Cd2 -1.6(2) . .
N2 Cd2 N1 C24 168.4(2) . .
O1 Cd2 N1 C24 76.9(2) . .
O3 Cd2 N1 C24 1.3(2) . .
O5 Cd2 N1 C24 -108.0(2) 1_565 .
N2 Cd2 N1 C20 -5.17(16) . .
O1 Cd2 N1 C20 -96.71(17) . .
O3 Cd2 N1 C20 -172.32(17) . .
O5 Cd2 N1 C20 78.43(17) 1_565 .
N3 C19 N2 C18 -0.1(3) . .
C20 C19 N2 C18 176.2(2) . .
N3 C19 N2 Cd2 165.57(15) . .
C20 C19 N2 Cd2 -18.2(3) . .
C17 C18 N2 C19 -0.6(3) . .
C17 C18 N2 Cd2 -162.2(2) . .
O1 Cd2 N2 C19 112.45(17) . .
O3 Cd2 N2 C19 43.3(3) . .
O1W Cd2 N2 C19 -162.25(16) . .
O5 Cd2 N2 C19 -85.23(17) 1_565 .
N1 Cd2 N2 C19 11.88(16) . .
O1 Cd2 N2 C18 -87.1(2) . .
O3 Cd2 N2 C18 -156.2(2) . .
O1W Cd2 N2 C18 -1.8(3) . .
O5 Cd2 N2 C18 75.2(2) 1_565 .
N1 Cd2 N2 C18 172.3(3) . .
N2 C19 N3 C17 0.7(3) . .
C20 C19 N3 C17 -175.2(2) . .
N2 C19 N3 C16 -173.6(2) . .
C20 C19 N3 C16 10.5(4) . .
C18 C17 N3 C19 -1.0(3) . .
C18 C17 N3 C16 173.7(2) . .
C14 C16 N3 C19 150.3(2) . .
C14 C16 N3 C17 -23.2(3) . .
N5 C6 N4 C7 1.1(3) . .
C5 C6 N4 C7 -178.4(2) . .
N5 C6 N4 Cd1 -173.80(14) . 2_556
C5 C6 N4 Cd1 6.7(3) . 2_556
C8 C7 N4 C6 -0.8(3) . .
C8 C7 N4 Cd1 173.25(17) . 2_556
N4 C6 N5 C8 -1.0(3) . .
C5 C6 N5 C8 178.5(2) . .
N4 C6 N5 C9 -175.0(2) . .
C5 C6 N5 C9 4.5(4) . .
C7 C8 N5 C6 0.5(3) . .
C7 C8 N5 C9 175.2(2) . .
C10 C9 N5 C6 69.4(3) . .
C10 C9 N5 C8 -103.9(3) . .
C2 C1 N6 C5 1.9(4) . .
C2 C1 N6 Cd1 -170.6(2) . 2_556
C4 C5 N6 C1 -2.3(4) . .
C6 C5 N6 C1 179.5(2) . .
C4 C5 N6 Cd1 170.73(18) . 2_556
C6 C5 N6 Cd1 -7.5(2) . 2_556
O2 C25 O1 Cd2 80.1(3) . .
C28 C25 O1 Cd2 -103.3(2) . .
N2 Cd2 O1 C25 -87.73(17) . .
O3 Cd2 O1 C25 68.11(17) . .
O1W Cd2 O1 C25 165.68(18) . .
O5 Cd2 O1 C25 -179.5(2) 1_565 .
N1 Cd2 O1 C25 -15.67(18) . .
O4 C26 O3 Cd2 105.0(3) . .
C27 C26 O3 Cd2 -79.3(3) . .
N2 Cd2 O3 C26 103.6(3) . .
O1 Cd2 O3 C26 30.5(2) . .
O1W Cd2 O3 C26 -51.9(2) . .
O5 Cd2 O3 C26 -132.2(2) 1_565 .
N1 Cd2 O3 C26 133.2(2) . .
O3 C26 O4 Cd1 -1.1(4) . 1_565
C27 C26 O4 Cd1 -176.87(15) . 1_565
O6 C41 O5 Cd2 158.77(16) . 1_545
C39 C41 O5 Cd2 -29.0(3) . 1_545
O5 C41 O6 Cd1 4.5(2) . 2_546
C39 C41 O6 Cd1 -167.78(16) . 2_546
O8 C40 O7 Cd1 14.4(3) . .
C38 C40 O7 Cd1 -164.45(16) . .
O4 Cd1 O7 C40 56.74(16) 1_545 .
N4 Cd1 O7 C40 -119.9(2) 2_556 .
O6 Cd1 O7 C40 150.92(15) 2_546 .
N6 Cd1 O7 C40 -68.76(16) 2_556 .
