#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:51:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179543 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/12/4501244.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_4501244
loop_
_publ_author_name
'Xu, Chunying'
'Li, Linke'
'Wang, Yinping'
'Guo, Qianqian'
'Wang, Xianjuan'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Three-Dimensional Cd(II) Coordination Polymers Based on Semirigid
 Bis(Methylbenzimidazole) and Aromatic Polycarboxylates: Syntheses,
 Topological Structures and Photoluminescent Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4667
_journal_paper_doi               10.1021/cg200961a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C34 H30 Cd N4 O4'
_chemical_formula_weight         671.02
_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                90.00(3)
_cell_angle_beta                 102.16(3)
_cell_angle_gamma                109.35(3)
_cell_formula_units_Z            2
_cell_length_a                   9.900(2)
_cell_length_b                   10.868(2)
_cell_length_c                   15.037(3)
_cell_measurement_reflns_used    4764
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      29.1205
_cell_measurement_theta_min      2.3367
_cell_volume                     1488.0(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0468P)²+0.9392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                4546
_reflns_number_total             5131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200961a_si_002.cif
_cod_data_source_block           3
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        1488.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501244
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
C1 C 0.6955(4) 0.5877(4) 0.4820(3) 0.0581(11) Uani 1 1 d .
H1A H 0.6506 0.4942 0.4761 0.087 Uiso 1 1 calc R
H1B H 0.7192 0.6185 0.5451 0.087 Uiso 1 1 calc R
H1C H 0.7837 0.6118 0.4592 0.087 Uiso 1 1 calc R
C2 C 0.5928(4) 0.6469(3) 0.4291(2) 0.0413(8) Uani 1 1 d .
C3 C 0.4159(4) 0.6795(3) 0.3312(2) 0.0393(8) Uani 1 1 d .
C4 C 0.2917(4) 0.6678(4) 0.2627(3) 0.0513(10) Uani 1 1 d .
H4 H 0.2374 0.5892 0.2283 0.062 Uiso 1 1 calc R
C5 C 0.2537(5) 0.7773(4) 0.2486(3) 0.0657(12) Uani 1 1 d .
H5 H 0.1703 0.7722 0.2045 0.079 Uiso 1 1 calc R
C6 C 0.3362(5) 0.8970(4) 0.2985(3) 0.0636(12) Uani 1 1 d .
H6 H 0.3091 0.9701 0.2845 0.076 Uiso 1 1 calc R
C7 C 0.4558(5) 0.9090(4) 0.3675(3) 0.0564(11) Uani 1 1 d .
H7 H 0.5092 0.9878 0.4019 0.068 Uiso 1 1 calc R
C8 C 0.4931(4) 0.7976(3) 0.3834(2) 0.0412(8) Uani 1 1 d .
C9 C 0.7041(4) 0.8651(4) 0.5225(3) 0.0533(10) Uani 1 1 d .
H9A H 0.7116 0.8175 0.5769 0.064 Uiso 1 1 calc R
H9B H 0.6614 0.9306 0.5335 0.064 Uiso 1 1 calc R
C10 C 0.8566(4) 0.9336(3) 0.5080(2) 0.0366(8) Uani 1 1 d .
C11 C 0.9040(6) 0.9195(9) 0.4349(4) 0.168(5) Uani 1 1 d .
H11 H 0.8385 0.8648 0.3857 0.201 Uiso 1 1 calc R
C12 C 0.9519(6) 1.0173(8) 0.5722(4) 0.148(4) Uani 1 1 d .
H12 H 0.9228 1.0353 0.6242 0.178 Uiso 1 1 calc R
C13 C 0.6971(5) 0.6739(4) 0.1983(3) 0.0629(11) Uani 1 1 d .
H13A H 0.6983 0.7493 0.2321 0.094 Uiso 1 1 calc R
H13B H 0.7759 0.6985 0.1668 0.094 Uiso 1 1 calc R
H13C H 0.7091 0.6089 0.2395 0.094 Uiso 1 1 calc R
C14 C 0.5539(4) 0.6193(3) 0.1306(3) 0.0464(9) Uani 1 1 d .
C15 C 0.3292(4) 0.5038(3) 0.0652(2) 0.0432(9) Uani 1 1 d .
C16 C 0.1882(5) 0.4156(4) 0.0407(3) 0.0545(10) Uani 1 1 d .
H16 H 0.1542 0.3492 0.0779 0.065 Uiso 1 1 calc R
C17 C 0.0995(6) 0.4278(5) -0.0393(3) 0.0729(13) Uani 1 1 d .
H17 H 0.0031 0.3708 -0.0555 0.087 Uiso 1 1 calc R
C18 C 0.1510(6) 0.5241(5) -0.0971(3) 0.0778(15) Uani 1 1 d .
H18 H 0.0888 0.5285 -0.1518 0.093 Uiso 1 1 calc R
C19 C 0.2918(6) 0.6131(5) -0.0751(3) 0.0651(12) Uani 1 1 d .
H19 H 0.3264 0.6777 -0.1134 0.078 Uiso 1 1 calc R
C20 C 0.3792(5) 0.6009(4) 0.0076(3) 0.0491(10) Uani 1 1 d .
C21 C 0.6144(5) 0.7851(4) 0.0128(3) 0.0647(12) Uani 1 1 d .
H21A H 0.6211 0.7594 -0.0475 0.078 Uiso 1 1 calc R
H21B H 0.7127 0.8149 0.0513 0.078 Uiso 1 1 calc R
C22 C 0.5531(5) 0.8957(4) 0.0063(3) 0.0544(10) Uani 1 1 d .
C23 C 0.5189(5) 0.9424(4) 0.0804(3) 0.0624(12) Uani 1 1 d .
H23 H 0.5319 0.9042 0.1354 0.075 Uiso 1 1 calc R
C24 C 0.5347(5) 0.9546(4) -0.0744(3) 0.0631(12) Uani 1 1 d .
H24 H 0.5583 0.9249 -0.1251 0.076 Uiso 1 1 calc R
C25 C 0.6537(4) 0.3047(4) 0.3472(3) 0.0475(9) Uani 1 1 d .
C26 C 0.7906(5) 0.2702(4) 0.3857(3) 0.0642(12) Uani 1 1 d .
H26A H 0.8305 0.2494 0.3364 0.077 Uiso 1 1 calc R
H26B H 0.7663 0.1947 0.4212 0.077 Uiso 1 1 calc R
C27 C 0.9029(4) 0.3879(4) 0.4460(3) 0.0511(10) Uani 1 1 d .
C28 C 0.9108(4) 0.4007(4) 0.5382(3) 0.0573(11) Uani 1 1 d .
H28 H 0.8499 0.3338 0.5649 0.069 Uiso 1 1 calc R
C29 C 0.9931(4) 0.4898(4) 0.4081(3) 0.0562(11) Uani 1 1 d .
H29 H 0.9890 0.4844 0.3458 0.067 Uiso 1 1 calc R
C30 C 0.1736(6) 0.2132(5) 0.2209(3) 0.0668(13) Uani 1 1 d .
C31 C 0.0235(6) 0.1082(6) 0.1833(4) 0.101(2) Uani 1 1 d .
H31A H 0.0081 0.0386 0.2244 0.122 Uiso 1 1 calc R
H31B H -0.0528 0.1463 0.1814 0.122 Uiso 1 1 calc R
C32 C 0.0097(6) 0.0504(5) 0.0882(3) 0.0775(16) Uani 1 1 d .
C33 C 0.0825(6) -0.0333(5) 0.0735(4) 0.091(2) Uani 1 1 d .
H33 H 0.1398 -0.0570 0.1232 0.109 Uiso 1 1 calc R
C34 C -0.0728(6) 0.0828(5) 0.0127(4) 0.0870(18) Uani 1 1 d .
H34 H -0.1232 0.1393 0.0200 0.104 Uiso 1 1 calc R
Cd1 Cd 0.43807(3) 0.40082(2) 0.271196(17) 0.03986(11) Uani 1 1 d .
N1 N 0.4813(3) 0.5871(3) 0.3601(2) 0.0401(7) Uani 1 1 d .
N2 N 0.6042(3) 0.7734(3) 0.4459(2) 0.0435(7) Uani 1 1 d .
N3 N 0.4435(3) 0.5180(3) 0.1423(2) 0.0420(7) Uani 1 1 d .
N4 N 0.5221(4) 0.6724(3) 0.0504(2) 0.0458(7) Uani 1 1 d .
O1 O 0.6567(3) 0.3722(3) 0.2795(2) 0.0643(8) Uani 1 1 d .
O2 O 0.5498(3) 0.2753(3) 0.3856(2) 0.0673(8) Uani 1 1 d .
O3 O 0.2841(4) 0.2021(3) 0.1977(3) 0.0798(10) Uani 1 1 d .
O4 O 0.1819(4) 0.3067(4) 0.2687(2) 0.0881(11) Uani 1 1 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'
Cd Cd -0.8075 1.2024 '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'
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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 N2 111.8(3) . .
N1 C2 C1 125.6(3) . .
N2 C2 C1 122.6(3) . .
N1 C3 C8 109.6(3) . .
N1 C3 C4 129.9(3) . .
C8 C3 C4 120.4(3) . .
C5 C4 C3 116.8(4) . .
C5 C4 H4 121.6 . .
C3 C4 H4 121.6 . .
C4 C5 C6 122.2(4) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C7 C6 C5 121.6(4) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C8 116.5(4) . .
C6 C7 H7 121.8 . .
C8 C7 H7 121.8 . .
C7 C8 N2 132.4(3) . .
C7 C8 C3 122.4(4) . .
N2 C8 C3 105.2(3) . .
N2 C9 C10 114.5(3) . .
N2 C9 H9A 108.6 . .
C10 C9 H9A 108.6 . .
N2 C9 H9B 108.6 . .
C10 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
C12 C10 C11 115.2(4) . .
C12 C10 C9 118.6(4) . .
C11 C10 C9 126.2(3) . .
C10 C11 C12 122.9(4) . 2_776
C10 C11 H11 118.6 . .
C12 C11 H11 118.6 2_776 .
C10 C12 C11 121.8(5) . 2_776
C10 C12 H12 119.1 . .
C11 C12 H12 119.1 2_776 .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 C14 N4 112.2(3) . .
N3 C14 C13 124.5(4) . .
N4 C14 C13 123.3(4) . .
C16 C15 C20 119.9(4) . .
C16 C15 N3 131.8(3) . .
C20 C15 N3 108.3(3) . .
C17 C16 C15 118.6(4) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C16 C17 C18 121.2(5) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C19 C18 C17 121.7(4) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C18 C19 C20 116.2(4) . .
C18 C19 H19 121.9 . .
C20 C19 H19 121.9 . .
N4 C20 C19 131.5(4) . .
N4 C20 C15 106.1(3) . .
C19 C20 C15 122.5(4) . .
N4 C21 C22 111.3(3) . .
N4 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
N4 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C23 C22 C24 118.6(4) . .
C23 C22 C21 121.4(4) . .
C24 C22 C21 120.0(4) . .
C22 C23 C24 121.1(4) . 2_675
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 2_675 .
C22 C24 C23 120.3(4) . 2_675
C22 C24 H24 119.9 . .
C23 C24 H24 119.9 2_675 .
O2 C25 O1 122.2(4) . .
O2 C25 C26 120.8(4) . .
O1 C25 C26 116.8(4) . .
O2 C25 Cd1 66.4(2) . .
O1 C25 Cd1 55.7(2) . .
C26 C25 Cd1 171.1(3) . .
C25 C26 C27 108.1(3) . .
C25 C26 H26A 110.1 . .
C27 C26 H26A 110.1 . .
C25 C26 H26B 110.1 . .
C27 C26 H26B 110.1 . .
H26A C26 H26B 108.4 . .
C28 C27 C29 117.8(4) . .
C28 C27 C26 121.5(4) . .
C29 C27 C26 120.5(4) . .
C27 C28 C29 121.6(4) . 2_766
C27 C28 H28 119.2 . .
C29 C28 H28 119.2 2_766 .
C28 C29 C27 120.6(4) 2_766 .
C28 C29 H29 119.7 2_766 .
C27 C29 H29 119.7 . .
O4 C30 O3 121.9(4) . .
O4 C30 C31 119.6(6) . .
O3 C30 C31 118.4(5) . .
O4 C30 Cd1 62.9(2) . .
O3 C30 Cd1 59.0(2) . .
C31 C30 Cd1 174.9(4) . .
C32 C31 C30 112.7(5) . .
C32 C31 H31A 109.0 . .
C30 C31 H31A 109.0 . .
C32 C31 H31B 109.0 . .
C30 C31 H31B 109.0 . .
H31A C31 H31B 107.8 . .
C34 C32 C33 116.9(5) . .
C34 C32 C31 121.2(6) . .
C33 C32 C31 121.9(5) . .
C34 C33 C32 121.8(5) 2 .
C34 C33 H33 119.1 2 .
C32 C33 H33 119.1 . .
C32 C34 C33 121.3(6) . 2
C32 C34 H34 119.3 . .
C33 C34 H34 119.3 2 .
O1 Cd1 N1 107.55(11) . .
O1 Cd1 O3 99.12(13) . .
N1 Cd1 O3 151.51(13) . .
O1 Cd1 N3 95.95(11) . .
N1 Cd1 N3 90.52(10) . .
O3 Cd1 N3 96.64(12) . .
O1 Cd1 O4 148.52(13) . .
N1 Cd1 O4 96.75(12) . .
O3 Cd1 O4 54.76(13) . .
N3 Cd1 O4 103.69(13) . .
O1 Cd1 O2 54.17(10) . .
N1 Cd1 O2 100.08(11) . .
O3 Cd1 O2 87.30(11) . .
N3 Cd1 O2 150.05(11) . .
O4 Cd1 O2 102.76(12) . .
O1 Cd1 C30 125.35(16) . .
N1 Cd1 C30 123.64(16) . .
O3 Cd1 C30 27.88(14) . .
N3 Cd1 C30 101.03(12) . .
O4 Cd1 C30 26.89(15) . .
O2 Cd1 C30 96.22(13) . .
O1 Cd1 C25 27.24(11) . .
N1 Cd1 C25 105.42(11) . .
O3 Cd1 C25 93.63(12) . .
N3 Cd1 C25 123.17(12) . .
O4 Cd1 C25 126.99(14) . .
O2 Cd1 C25 26.93(10) . .
C30 Cd1 C25 112.67(15) . .
C2 N1 C3 105.7(3) . .
C2 N1 Cd1 129.6(2) . .
C3 N1 Cd1 122.0(2) . .
C2 N2 C8 107.7(3) . .
C2 N2 C9 127.0(3) . .
C8 N2 C9 125.0(3) . .
C14 N3 C15 106.0(3) . .
C14 N3 Cd1 125.5(3) . .
C15 N3 Cd1 128.3(2) . .
C14 N4 C20 107.4(3) . .
C14 N4 C21 129.0(4) . .
C20 N4 C21 123.6(3) . .
C25 O1 Cd1 97.0(2) . .
C25 O2 Cd1 86.6(2) . .
C30 O3 Cd1 93.1(3) . .
C30 O4 Cd1 90.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.475(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.326(4) .
C2 N2 1.361(5) .
C3 N1 1.389(4) .
C3 C8 1.395(5) .
C3 C4 1.397(5) .
C4 C5 1.366(6) .
C4 H4 0.9300 .
C5 C6 1.400(6) .
C5 H5 0.9300 .
C6 C7 1.370(6) .
C6 H6 0.9300 .
C7 C8 1.385(5) .
C7 H7 0.9300 .
C8 N2 1.385(5) .
C9 N2 1.471(4) .
C9 C10 1.508(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C12 1.303(6) .
C10 C11 1.311(6) .
C11 C12 1.390(7) 2_776
C11 H11 0.9300 .
C12 C11 1.390(7) 2_776
C12 H12 0.9300 .
C13 C14 1.494(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N3 1.312(5) .
C14 N4 1.360(5) .
C15 C16 1.378(5) .
C15 C20 1.393(5) .
C15 N3 1.408(5) .
C16 C17 1.368(6) .
C16 H16 0.9300 .
C17 C18 1.394(7) .
C17 H17 0.9300 .
C18 C19 1.378(7) .
C18 H18 0.9300 .
C19 C20 1.391(6) .
C19 H19 0.9300 .
C20 N4 1.381(5) .
C21 N4 1.460(5) .
C21 C22 1.510(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.372(6) .
C22 C24 1.379(6) .
C23 C24 1.385(5) 2_675
C23 H23 0.9300 .
C24 C23 1.385(5) 2_675
C24 H24 0.9300 .
C25 O2 1.234(5) .
C25 O1 1.255(5) .
C25 C26 1.522(5) .
C25 Cd1 2.721(4) .
C26 C27 1.526(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.377(6) .
C27 C29 1.381(6) .
C28 C29 1.378(6) 2_766
C28 H28 0.9300 .
C29 C28 1.378(6) 2_766
C29 H29 0.9300 .
C30 O4 1.215(6) .
C30 O3 1.257(6) .
C30 C31 1.534(6) .
C30 Cd1 2.686(4) .
C31 C32 1.523(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C34 1.370(7) .
C32 C33 1.378(8) .
C33 C34 1.375(8) 2
C33 H33 0.9300 .
C34 C33 1.375(8) 2
C34 H34 0.9300 .
Cd1 O1 2.265(3) .
Cd1 N1 2.292(3) .
Cd1 O3 2.306(3) .
Cd1 N3 2.319(3) .
Cd1 O4 2.391(3) .
Cd1 O2 2.499(3) .
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_4
N1 C3 C4 C5 -179.3(4) .
C8 C3 C4 C5 1.7(6) .
C3 C4 C5 C6 1.5(7) .
C4 C5 C6 C7 -3.3(7) .
C5 C6 C7 C8 1.8(7) .
C6 C7 C8 N2 -179.9(4) .
C6 C7 C8 C3 1.4(6) .
N1 C3 C8 C7 177.6(3) .
C4 C3 C8 C7 -3.2(6) .
N1 C3 C8 N2 -1.4(4) .
C4 C3 C8 N2 177.8(3) .
N2 C9 C10 C12 179.5(6) .
N2 C9 C10 C11 0.9(8) .
C12 C10 C11 C12 3.8(15) 2_776
C9 C10 C11 C12 -177.6(7) 2_776
C11 C10 C12 C11 -3.8(14) 2_776
C9 C10 C12 C11 177.5(7) 2_776
C20 C15 C16 C17 -1.4(6) .
N3 C15 C16 C17 178.9(4) .
C15 C16 C17 C18 2.3(7) .
C16 C17 C18 C19 -1.7(8) .
C17 C18 C19 C20 0.2(7) .
C18 C19 C20 N4 -179.4(4) .
C18 C19 C20 C15 0.6(6) .
C16 C15 C20 N4 -180.0(3) .
N3 C15 C20 N4 -0.2(4) .
C16 C15 C20 C19 0.0(6) .
N3 C15 C20 C19 179.8(3) .
N4 C21 C22 C23 52.6(6) .
N4 C21 C22 C24 -129.4(4) .
C24 C22 C23 C24 0.7(8) 2_675
C21 C22 C23 C24 178.8(4) 2_675
C23 C22 C24 C23 -0.7(8) 2_675
C21 C22 C24 C23 -178.8(4) 2_675
O2 C25 C26 C27 -94.3(5) .
O1 C25 C26 C27 80.6(5) .
C25 C26 C27 C28 91.9(5) .
C25 C26 C27 C29 -83.4(5) .
C29 C27 C28 C29 -1.1(6) 2_766
C26 C27 C28 C29 -176.4(4) 2_766
C28 C27 C29 C28 1.0(6) 2_766
C26 C27 C29 C28 176.5(4) 2_766
O4 C30 C31 C32 145.0(5) .
O3 C30 C31 C32 -32.0(8) .
C30 C31 C32 C34 -105.6(6) .
C30 C31 C32 C33 72.4(7) .
C34 C32 C33 C34 -0.3(8) 2
C31 C32 C33 C34 -178.3(5) 2
C33 C32 C34 C33 0.2(8) 2
C31 C32 C34 C33 178.4(5) 2
O4 C30 Cd1 O1 155.9(3) .
O3 C30 Cd1 O1 -22.2(3) .
O4 C30 Cd1 N1 -0.5(4) .
O3 C30 Cd1 N1 -178.6(3) .
O4 C30 Cd1 O3 178.1(5) .
O4 C30 Cd1 N3 -98.6(3) .
O3 C30 Cd1 N3 83.3(3) .
O3 C30 Cd1 O4 -178.1(5) .
O4 C30 Cd1 O2 106.0(3) .
O3 C30 Cd1 O2 -72.1(3) .
O4 C30 Cd1 C25 128.2(3) .
O3 C30 Cd1 C25 -50.0(3) .
O2 C25 Cd1 O1 -179.7(4) .
O2 C25 Cd1 N1 81.8(2) .
O1 C25 Cd1 N1 -98.5(2) .
O2 C25 Cd1 O3 -76.8(3) .
O1 C25 Cd1 O3 102.9(3) .
O2 C25 Cd1 N3 -177.1(2) .
O1 C25 Cd1 N3 2.6(3) .
O2 C25 Cd1 O4 -29.3(3) .
O1 C25 Cd1 O4 150.4(2) .
O1 C25 Cd1 O2 179.7(4) .
O2 C25 Cd1 C30 -55.7(3) .
O1 C25 Cd1 C30 124.0(3) .
N2 C2 N1 C3 -0.6(4) .
C1 C2 N1 C3 -179.8(4) .
N2 C2 N1 Cd1 160.7(2) .
C1 C2 N1 Cd1 -18.4(5) .
C8 C3 N1 C2 1.3(4) .
C4 C3 N1 C2 -177.8(4) .
C8 C3 N1 Cd1 -161.8(2) .
C4 C3 N1 Cd1 19.1(5) .
O1 Cd1 N1 C2 -22.5(3) .
O3 Cd1 N1 C2 136.1(3) .
N3 Cd1 N1 C2 -118.9(3) .
O4 Cd1 N1 C2 137.3(3) .
O2 Cd1 N1 C2 33.0(3) .
C30 Cd1 N1 C2 137.5(3) .
C25 Cd1 N1 C2 5.9(3) .
O1 Cd1 N1 C3 136.2(3) .
O3 Cd1 N1 C3 -65.2(4) .
N3 Cd1 N1 C3 39.8(3) .
O4 Cd1 N1 C3 -64.0(3) .
O2 Cd1 N1 C3 -168.3(3) .
C30 Cd1 N1 C3 -63.8(3) .
C25 Cd1 N1 C3 164.6(3) .
N1 C2 N2 C8 -0.2(4) .
C1 C2 N2 C8 178.9(3) .
N1 C2 N2 C9 173.2(3) .
C1 C2 N2 C9 -7.6(6) .
C7 C8 N2 C2 -177.8(4) .
C3 C8 N2 C2 1.0(4) .
C7 C8 N2 C9 8.6(6) .
C3 C8 N2 C9 -172.6(3) .
C10 C9 N2 C2 83.7(5) .
C10 C9 N2 C8 -103.9(4) .
N4 C14 N3 C15 -1.1(4) .
C13 C14 N3 C15 177.1(4) .
N4 C14 N3 Cd1 -176.4(2) .
C13 C14 N3 Cd1 1.7(5) .
C16 C15 N3 C14 -179.5(4) .
C20 C15 N3 C14 0.8(4) .
C16 C15 N3 Cd1 -4.3(6) .
C20 C15 N3 Cd1 176.0(2) .
O1 Cd1 N3 C14 -49.7(3) .
N1 Cd1 N3 C14 58.0(3) .
O3 Cd1 N3 C14 -149.7(3) .
O4 Cd1 N3 C14 155.1(3) .
O2 Cd1 N3 C14 -53.5(4) .
C30 Cd1 N3 C14 -177.5(3) .
C25 Cd1 N3 C14 -50.9(3) .
O1 Cd1 N3 C15 136.0(3) .
N1 Cd1 N3 C15 -116.3(3) .
O3 Cd1 N3 C15 36.0(3) .
O4 Cd1 N3 C15 -19.3(3) .
O2 Cd1 N3 C15 132.2(3) .
C30 Cd1 N3 C15 8.1(3) .
C25 Cd1 N3 C15 134.8(3) .
N3 C14 N4 C20 1.0(4) .
C13 C14 N4 C20 -177.2(4) .
N3 C14 N4 C21 179.7(3) .
C13 C14 N4 C21 1.5(6) .
C19 C20 N4 C14 179.6(4) .
C15 C20 N4 C14 -0.4(4) .
C19 C20 N4 C21 0.8(6) .
C15 C20 N4 C21 -179.2(3) .
C22 C21 N4 C14 -114.3(5) .
C22 C21 N4 C20 64.2(5) .
O2 C25 O1 Cd1 0.3(4) .
C26 C25 O1 Cd1 -174.5(3) .
N1 Cd1 O1 C25 89.7(3) .
O3 Cd1 O1 C25 -80.1(3) .
N3 Cd1 O1 C25 -177.8(2) .
O4 Cd1 O1 C25 -49.1(4) .
O2 Cd1 O1 C25 -0.2(2) .
C30 Cd1 O1 C25 -69.8(3) .
O1 C25 O2 Cd1 -0.3(4) .
C26 C25 O2 Cd1 174.3(3) .
O1 Cd1 O2 C25 0.2(2) .
N1 Cd1 O2 C25 -104.3(2) .
O3 Cd1 O2 C25 103.5(3) .
N3 Cd1 O2 C25 4.8(4) .
O4 Cd1 O2 C25 156.4(2) .
C30 Cd1 O2 C25 129.9(3) .
O4 C30 O3 Cd1 -2.0(5) .
C31 C30 O3 Cd1 174.9(4) .
O1 Cd1 O3 C30 161.8(3) .
N1 Cd1 O3 C30 2.5(4) .
N3 Cd1 O3 C30 -101.1(3) .
O4 Cd1 O3 C30 1.0(3) .
O2 Cd1 O3 C30 108.7(3) .
C25 Cd1 O3 C30 134.9(3) .
O3 C30 O4 Cd1 1.9(5) .
C31 C30 O4 Cd1 -175.0(4) .
O1 Cd1 O4 C30 -39.6(4) .
N1 Cd1 O4 C30 179.6(3) .
O3 Cd1 O4 C30 -1.1(3) .
N3 Cd1 O4 C30 87.4(3) .
O2 Cd1 O4 C30 -78.4(3) .
C25 Cd1 O4 C30 -65.3(3) .
