#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:27:13 +0100 (vie 25 de mar de 2016) $
#$Revision: 179750 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004629.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_7004629
loop_
_publ_author_name
'Lan, Ya-Qian'
'Li, Shun-Li'
'Fu, Yao-Mei'
'Xu, Yan-Hong'
'Li, Lu'
'Su, Zhong-Min'
'Fu, Qiang'
_publ_section_title
;
 d10-Metal coordination polymers based on analogue di(pyridyl)imidazole
 derivatives and 4,4′-oxydibenzoic acid: influence of flexible
 and angular characters of neutral ligands on structural diversity
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6796
_journal_page_last               6807
_journal_paper_doi               10.1039/b809336a
_journal_year                    2008
_chemical_formula_sum            'C76 H56 Cd2 N12 O10'
_chemical_formula_weight         1522.13
_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                111.061(2)
_cell_angle_beta                 96.603(2)
_cell_angle_gamma                101.133(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6950(11)
_cell_length_b                   12.4600(13)
_cell_length_c                   15.1400(16)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      1.83
_cell_volume                     1640.3(3)
_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 0.975
_diffrn_measured_fraction_theta_max 0.891
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10241
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0589P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                4367
_reflns_number_total             7502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809336a.txt
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004629
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.53968(4) 0.14232(3) 0.48075(3) 0.04523(15) Uani 1 1 d . . .
O4 O 0.5745(4) 0.0717(3) -0.4023(2) 0.0523(9) Uani 1 1 d . . .
O1 O 0.7169(4) 0.0980(4) 0.3861(3) 0.0662(11) Uani 1 1 d . . .
O2 O 0.5678(5) 0.1924(4) 0.3477(3) 0.0684(11) Uani 1 1 d . . .
N3 N 0.1682(5) 0.2795(4) 0.5611(3) 0.0530(11) Uani 1 1 d . . .
O5 O 0.7756(4) 0.2077(3) -0.3778(3) 0.0554(9) Uani 1 1 d . . .
O3 O 0.8984(4) 0.1016(4) -0.0012(3) 0.0809(14) Uani 1 1 d . . .
C13 C 0.6677(6) 0.1435(5) 0.3321(4) 0.0496(13) Uani 1 1 d . . .
N2 N 0.3109(5) 0.1688(4) 0.4941(4) 0.0555(12) Uani 1 1 d . . .
N1 N 0.5532(4) 0.3478(4) 0.5667(3) 0.0441(10) Uani 1 1 d . . .
C10 C 0.0538(5) 0.4410(4) 0.5537(4) 0.0470(13) Uani 1 1 d . . .
C14 C 0.7280(6) 0.1371(4) 0.2436(4) 0.0466(12) Uani 1 1 d . . .
C9 C 0.1064(6) 0.3771(5) 0.6145(4) 0.0532(14) Uani 1 1 d . . .
H9A H 0.1785 0.4343 0.6697 0.064 Uiso 1 1 calc R . .
H9B H 0.0268 0.3452 0.6387 0.064 Uiso 1 1 calc R . .
C4 C 0.4303(5) 0.3814(4) 0.5776(4) 0.0423(12) Uani 1 1 d . . .
N4 N 0.2649(7) 0.4191(5) 0.1434(4) 0.0796(16) Uani 1 1 d . . .
C15 C 0.6718(6) 0.1798(5) 0.1788(4) 0.0503(13) Uani 1 1 d . . .
H15 H 0.5970 0.2161 0.1915 0.060 Uiso 1 1 calc R . .
C16 C 0.7236(6) 0.1700(5) 0.0956(4) 0.0562(14) Uani 1 1 d . . .
H16 H 0.6851 0.2000 0.0531 0.067 Uiso 1 1 calc R . .
C3 C 0.3034(5) 0.2801(4) 0.5464(4) 0.0450(12) Uani 1 1 d . . .
C26 C 0.9362(6) 0.1635(5) -0.1261(4) 0.0610(15) Uani 1 1 d . . .
H26 H 1.0327 0.1915 -0.0962 0.073 Uiso 1 1 calc R . .
C5 C 0.4287(6) 0.5011(5) 0.6134(4) 0.0519(14) Uani 1 1 d . . .
H5 H 0.3425 0.5228 0.6185 0.062 Uiso 1 1 calc R . .
C7 C 0.6827(6) 0.5524(5) 0.6306(4) 0.0584(15) Uani 1 1 d . . .
H7 H 0.7703 0.6086 0.6488 0.070 Uiso 1 1 calc R . .
C24 C 0.6993(6) 0.1371(5) -0.3520(4) 0.0461(13) Uani 1 1 d . . .
C20 C 0.8373(7) 0.1121(5) -0.0848(4) 0.0582(15) Uani 1 1 d . . .
C12 C -0.0638(5) 0.4396(5) 0.4051(4) 0.0513(13) Uani 1 1 d . . .
H12 H -0.1066 0.3978 0.3402 0.062 Uiso 1 1 calc R . .
C17 C 0.8325(6) 0.1153(5) 0.0770(4) 0.0565(15) Uani 1 1 d . . .
C18 C 0.8928(6) 0.0736(5) 0.1417(4) 0.0626(16) Uani 1 1 d . . .
H18 H 0.9681 0.0378 0.1290 0.075 Uiso 1 1 calc R . .
C23 C 0.7484(6) 0.1266(4) -0.2587(4) 0.0462(12) Uani 1 1 d . . .
C6 C 0.5559(6) 0.5865(5) 0.6409(4) 0.0550(14) Uani 1 1 d . . .
H6 H 0.5569 0.6667 0.6662 0.066 Uiso 1 1 calc R . .
C30 C 0.5099(7) 0.5470(6) 0.1571(4) 0.0640(16) Uani 1 1 d . . .
C29 C 0.4061(7) 0.4351(6) 0.1325(5) 0.0707(18) Uani 1 1 d . . .
C11 C -0.0125(6) 0.3796(5) 0.4565(4) 0.0508(13) Uani 1 1 d . . .
H11 H -0.0219 0.2983 0.4267 0.061 Uiso 1 1 calc R . .
C19 C 0.8411(6) 0.0850(5) 0.2244(4) 0.0555(14) Uani 1 1 d . . .
H19 H 0.8824 0.0576 0.2679 0.067 Uiso 1 1 calc R . .
N6 N 0.4881(7) 0.6485(6) 0.2174(4) 0.0811(16) Uani 1 1 d . . .
C25 C 0.8904(6) 0.1730(5) -0.2124(4) 0.0590(15) Uani 1 1 d . . .
H25 H 0.9554 0.2107 -0.2392 0.071 Uiso 1 1 calc R . .
C1 C 0.1762(7) 0.0980(5) 0.4778(5) 0.0719(18) Uani 1 1 d . . .
H1 H 0.1502 0.0159 0.4445 0.086 Uiso 1 1 calc R . .
C35 C 0.1775(8) 0.5065(7) 0.1709(5) 0.082(2) Uani 1 1 d . . .
H35A H 0.2403 0.5856 0.2058 0.098 Uiso 1 1 calc R . .
H35B H 0.1174 0.4888 0.2134 0.098 Uiso 1 1 calc R . .
C21 C 0.6973(7) 0.0663(6) -0.1290(4) 0.0709(18) Uani 1 1 d . . .
H21 H 0.6321 0.0310 -0.1008 0.085 Uiso 1 1 calc R . .
C2 C 0.0868(6) 0.1631(5) 0.5165(6) 0.0734(19) Uani 1 1 d . . .
H2 H -0.0105 0.1356 0.5139 0.088 Uiso 1 1 calc R . .
C22 C 0.6528(7) 0.0729(5) -0.2163(4) 0.0627(16) Uani 1 1 d . . .
H22 H 0.5570 0.0407 -0.2474 0.075 Uiso 1 1 calc R . .
C37 C 0.1400(7) 0.5687(6) 0.0322(5) 0.0766(19) Uani 1 1 d . . .
H37 H 0.2339 0.6154 0.0528 0.092 Uiso 1 1 calc R . .
C36 C 0.0851(7) 0.5037(6) 0.0837(5) 0.0659(16) Uani 1 1 d . . .
C38 C 0.0542(8) 0.5639(7) -0.0501(5) 0.082(2) Uani 1 1 d . . .
H38 H 0.0926 0.6082 -0.0836 0.098 Uiso 1 1 calc R . .
C8 C 0.6748(6) 0.4314(5) 0.5921(4) 0.0540(14) Uani 1 1 d . . .
H8 H 0.7594 0.4079 0.5837 0.065 Uiso 1 1 calc R . .
C32 C 0.5895(9) 0.7474(7) 0.2404(6) 0.089(2) Uani 1 1 d . . .
H32 H 0.5762 0.8176 0.2840 0.107 Uiso 1 1 calc R . .
N5 N 0.4373(7) 0.3309(6) 0.0979(5) 0.103(2) Uani 1 1 d . . .
C31 C 0.6308(9) 0.5445(8) 0.1218(7) 0.113(3) Uani 1 1 d . . .
H31 H 0.6445 0.4725 0.0815 0.135 Uiso 1 1 calc R . .
C28 C 0.2111(10) 0.2999(8) 0.1120(6) 0.105(3) Uani 1 1 d . . .
H28 H 0.1171 0.2618 0.1089 0.126 Uiso 1 1 calc R . .
C27 C 0.3148(11) 0.2466(8) 0.0863(7) 0.116(3) Uani 1 1 d . . .
H27 H 0.3059 0.1652 0.0641 0.139 Uiso 1 1 calc R . .
C34 C 0.7341(11) 0.6483(9) 0.1452(8) 0.135(4) Uani 1 1 d . . .
H34 H 0.8181 0.6472 0.1212 0.162 Uiso 1 1 calc R . .
C33 C 0.7118(9) 0.7533(7) 0.2044(7) 0.100(3) Uani 1 1 d . . .
H33 H 0.7774 0.8255 0.2194 0.120 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O4 Cd1 N2 98.53(15) 1_556 . ?
O4 Cd1 O2 161.63(14) 1_556 . ?
N2 Cd1 O2 99.33(15) . . ?
O4 Cd1 O1 106.62(13) 1_556 . ?
N2 Cd1 O1 150.56(16) . . ?
O2 Cd1 O1 55.02(13) . . ?
O4 Cd1 N1 104.40(13) 1_556 . ?
N2 Cd1 N1 70.05(15) . . ?
O2 Cd1 N1 85.77(14) . . ?
O1 Cd1 N1 116.60(14) . . ?
O4 Cd1 O4 74.89(14) 1_556 2_655 ?
N2 Cd1 O4 86.78(14) . 2_655 ?
O2 Cd1 O4 101.86(13) . 2_655 ?
O1 Cd1 O4 85.27(13) . 2_655 ?
N1 Cd1 O4 156.58(13) . 2_655 ?
O4 Cd1 C13 134.25(16) 1_556 . ?
N2 Cd1 C13 125.20(17) . . ?
O2 Cd1 C13 27.41(14) . . ?
O1 Cd1 C13 27.64(14) . . ?
N1 Cd1 C13 102.84(15) . . ?
O4 Cd1 C13 93.16(14) 2_655 . ?
C24 O4 Cd1 102.6(3) . 1_554 ?
C24 O4 Cd1 136.0(3) . 2_655 ?
Cd1 O4 Cd1 105.11(14) 1_554 2_655 ?
C13 O1 Cd1 90.2(3) . . ?
C13 O2 Cd1 92.3(3) . . ?
C3 N3 C2 107.4(4) . . ?
C3 N3 C9 130.8(5) . . ?
C2 N3 C9 121.8(4) . . ?
C17 O3 C20 123.1(4) . . ?
O2 C13 O1 122.3(5) . . ?
O2 C13 C14 118.1(5) . . ?
O1 C13 C14 119.6(5) . . ?
O2 C13 Cd1 60.3(3) . . ?
O1 C13 Cd1 62.1(3) . . ?
C14 C13 Cd1 175.3(4) . . ?
C3 N2 C1 105.6(4) . . ?
C3 N2 Cd1 116.3(3) . . ?
C1 N2 Cd1 136.9(4) . . ?
C8 N1 C4 118.4(4) . . ?
C8 N1 Cd1 122.3(3) . . ?
C4 N1 Cd1 118.6(3) . . ?
C12 C10 C11 118.1(5) 2_566 . ?
C12 C10 C9 120.3(5) 2_566 . ?
C11 C10 C9 121.5(5) . . ?
C15 C14 C19 118.2(5) . . ?
C15 C14 C13 121.8(5) . . ?
C19 C14 C13 120.0(5) . . ?
N3 C9 C10 113.5(4) . . ?
N3 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N1 C4 C5 121.5(5) . . ?
N1 C4 C3 112.9(4) . . ?
C5 C4 C3 125.5(4) . . ?
C28 N4 C29 105.8(6) . . ?
C28 N4 C35 123.9(7) . . ?
C29 N4 C35 129.9(6) . . ?
C14 C15 C16 121.9(5) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 118.6(5) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N2 C3 N3 110.1(4) . . ?
N2 C3 C4 120.9(4) . . ?
N3 C3 C4 129.0(5) . . ?
C20 C26 C25 119.4(5) . . ?
C20 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C6 C7 C8 117.8(5) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
O5 C24 O4 122.3(5) . . ?
O5 C24 C23 120.5(5) . . ?
O4 C24 C23 117.2(5) . . ?
C21 C20 C26 121.4(5) . . ?
C21 C20 O3 124.6(5) . . ?
C26 C20 O3 113.7(5) . . ?
C10 C12 C11 122.1(5) 2_566 . ?
C10 C12 H12 118.9 2_566 . ?
C11 C12 H12 118.9 . . ?
C16 C17 O3 125.6(5) . . ?
C16 C17 C18 120.7(5) . . ?
O3 C17 C18 113.6(5) . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C25 C23 C22 118.9(5) . . ?
C25 C23 C24 119.9(5) . . ?
C22 C23 C24 121.2(5) . . ?
C5 C6 C7 119.5(5) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
N6 C30 C31 121.7(7) . . ?
N6 C30 C29 120.4(6) . . ?
C31 C30 C29 117.9(6) . . ?
N5 C29 N4 109.9(6) . . ?
N5 C29 C30 123.1(7) . . ?
N4 C29 C30 127.0(6) . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C18 C19 C14 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C32 N6 C30 117.6(6) . . ?
C23 C25 C26 120.1(5) . . ?
C23 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C2 C1 N2 110.7(5) . . ?
C2 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
N4 C35 C36 110.9(5) . . ?
N4 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C1 C2 N3 106.3(5) . . ?
C1 C2 H2 126.9 . . ?
N3 C2 H2 126.9 . . ?
C21 C22 C23 121.1(6) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C36 C37 C38 119.9(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C36 C37 117.7(6) 2_565 . ?
C38 C36 C35 122.1(6) 2_565 . ?
C37 C36 C35 120.2(6) . . ?
C36 C38 C37 122.4(6) 2_565 . ?
C36 C38 H38 118.8 2_565 . ?
C37 C38 H38 118.8 . . ?
N1 C8 C7 123.6(5) . . ?
N1 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
N6 C32 C33 124.3(7) . . ?
N6 C32 H32 117.8 . . ?
C33 C32 H32 117.8 . . ?
C29 N5 C27 106.5(7) . . ?
C30 C31 C34 120.0(8) . . ?
C30 C31 H31 120.0 . . ?
C34 C31 H31 120.0 . . ?
C27 C28 N4 108.7(8) . . ?
C27 C28 H28 125.6 . . ?
N4 C28 H28 125.6 . . ?
C28 C27 N5 109.1(8) . . ?
C28 C27 H27 125.4 . . ?
N5 C27 H27 125.4 . . ?
C33 C34 C31 119.2(9) . . ?
C33 C34 H34 120.4 . . ?
C31 C34 H34 120.4 . . ?
C32 C33 C34 117.1(8) . . ?
C32 C33 H33 121.4 . . ?
C34 C33 H33 121.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.263(3) 1_556 ?
Cd1 N2 2.326(4) . ?
Cd1 O2 2.342(4) . ?
Cd1 O1 2.382(4) . ?
Cd1 N1 2.388(4) . ?
Cd1 O4 2.455(4) 2_655 ?
Cd1 C13 2.695(5) . ?
O4 C24 1.292(6) . ?
O4 Cd1 2.263(3) 1_554 ?
O4 Cd1 2.455(4) 2_655 ?
O1 C13 1.250(6) . ?
O2 C13 1.241(6) . ?
N3 C3 1.353(6) . ?
N3 C2 1.383(7) . ?
N3 C9 1.475(6) . ?
O5 C24 1.240(6) . ?
O3 C17 1.382(6) . ?
O3 C20 1.396(6) . ?
C13 C14 1.505(7) . ?
N2 C3 1.348(6) . ?
N2 C1 1.367(7) . ?
N1 C8 1.325(6) . ?
N1 C4 1.346(6) . ?
C10 C12 1.370(7) 2_566 ?
C10 C11 1.395(7) . ?
C10 C9 1.522(7) . ?
C14 C15 1.380(7) . ?
C14 C19 1.387(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 C5 1.396(7) . ?
C4 C3 1.473(7) . ?
N4 C28 1.356(8) . ?
N4 C29 1.382(8) . ?
N4 C35 1.480(8) . ?
C15 C16 1.384(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(7) . ?
C16 H16 0.9300 . ?
C26 C20 1.381(7) . ?
C26 C25 1.384(7) . ?
C26 H26 0.9300 . ?
C5 C6 1.372(7) . ?
C5 H5 0.9300 . ?
C7 C6 1.383(7) . ?
C7 C8 1.390(7) . ?
C7 H7 0.9300 . ?
C24 C23 1.498(7) . ?
C20 C21 1.354(8) . ?
C12 C10 1.370(7) 2_566 ?
C12 C11 1.374(7) . ?
C12 H12 0.9300 . ?
C17 C18 1.386(7) . ?
C18 C19 1.372(7) . ?
C18 H18 0.9300 . ?
C23 C25 1.378(7) . ?
C23 C22 1.386(7) . ?
C6 H6 0.9300 . ?
C30 N6 1.339(8) . ?
C30 C31 1.345(9) . ?
C30 C29 1.446(9) . ?
C29 N5 1.324(8) . ?
C11 H11 0.9300 . ?
C19 H19 0.9300 . ?
N6 C32 1.323(9) . ?
C25 H25 0.9300 . ?
C1 C2 1.342(8) . ?
C1 H1 0.9300 . ?
C35 C36 1.493(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C21 C22 1.379(8) . ?
C21 H21 0.9300 . ?
C2 H2 0.9300 . ?
C22 H22 0.9300 . ?
C37 C36 1.388(9) . ?
C37 C38 1.392(9) . ?
C37 H37 0.9300 . ?
C36 C38 1.374(9) 2_565 ?
C38 C36 1.374(9) 2_565 ?
C38 H38 0.9300 . ?
C8 H8 0.9300 . ?
C32 C33 1.361(10) . ?
C32 H32 0.9300 . ?
N5 C27 1.372(10) . ?
C31 C34 1.376(11) . ?
C31 H31 0.9300 . ?
C28 C27 1.329(12) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C34 C33 1.368(11) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cd1 O1 C13 178.8(3) 1_556 . . . ?
N2 Cd1 O1 C13 31.2(5) . . . . ?
O2 Cd1 O1 C13 -1.9(3) . . . . ?
N1 Cd1 O1 C13 -65.1(3) . . . . ?
O4 Cd1 O1 C13 106.1(3) 2_655 . . . ?
O4 Cd1 O2 C13 4.2(7) 1_556 . . . ?
N2 Cd1 O2 C13 -162.2(3) . . . . ?
O1 Cd1 O2 C13 2.0(3) . . . . ?
N1 Cd1 O2 C13 128.8(4) . . . . ?
O4 Cd1 O2 C13 -73.6(4) 2_655 . . . ?
Cd1 O2 C13 O1 -3.6(6) . . . . ?
Cd1 O2 C13 C14 174.9(4) . . . . ?
Cd1 O1 C13 O2 3.5(6) . . . . ?
Cd1 O1 C13 C14 -175.0(4) . . . . ?
O4 Cd1 C13 O2 -178.2(3) 1_556 . . . ?
N2 Cd1 C13 O2 21.6(4) . . . . ?
O1 Cd1 C13 O2 -176.6(5) . . . . ?
N1 Cd1 C13 O2 -52.9(4) . . . . ?
O4 Cd1 C13 O2 109.9(3) 2_655 . . . ?
O4 Cd1 C13 O1 -1.6(4) 1_556 . . . ?
N2 Cd1 C13 O1 -161.8(3) . . . . ?
O2 Cd1 C13 O1 176.6(5) . . . . ?
N1 Cd1 C13 O1 123.7(3) . . . . ?
O4 Cd1 C13 O1 -73.5(3) 2_655 . . . ?
O4 Cd1 N2 C3 98.3(4) 1_556 . . . ?
O2 Cd1 N2 C3 -86.0(4) . . . . ?
O1 Cd1 N2 C3 -113.0(4) . . . . ?
N1 Cd1 N2 C3 -4.0(3) . . . . ?
O4 Cd1 N2 C3 172.5(4) 2_655 . . . ?
C13 Cd1 N2 C3 -95.9(4) . . . . ?
O4 Cd1 N2 C1 -66.6(6) 1_556 . . . ?
O2 Cd1 N2 C1 109.1(6) . . . . ?
O1 Cd1 N2 C1 82.0(7) . . . . ?
N1 Cd1 N2 C1 -168.9(6) . . . . ?
O4 Cd1 N2 C1 7.6(6) 2_655 . . . ?
C13 Cd1 N2 C1 99.2(6) . . . . ?
O4 Cd1 N1 C8 92.4(4) 1_556 . . . ?
N2 Cd1 N1 C8 -173.6(4) . . . . ?
O2 Cd1 N1 C8 -72.0(4) . . . . ?
O1 Cd1 N1 C8 -24.9(4) . . . . ?
O4 Cd1 N1 C8 177.6(3) 2_655 . . . ?
C13 Cd1 N1 C8 -50.4(4) . . . . ?
O4 Cd1 N1 C4 -97.2(3) 1_556 . . . ?
N2 Cd1 N1 C4 -3.2(3) . . . . ?
O2 Cd1 N1 C4 98.3(3) . . . . ?
O1 Cd1 N1 C4 145.5(3) . . . . ?
O4 Cd1 N1 C4 -12.0(5) 2_655 . . . ?
C13 Cd1 N1 C4 119.9(3) . . . . ?
O2 C13 C14 C15 -2.4(8) . . . . ?
O1 C13 C14 C15 176.2(5) . . . . ?
O2 C13 C14 C19 178.9(5) . . . . ?
O1 C13 C14 C19 -2.5(8) . . . . ?
C3 N3 C9 C10 87.3(7) . . . . ?
C2 N3 C9 C10 -94.2(6) . . . . ?
C12 C10 C9 N3 -146.1(5) 2_566 . . . ?
C11 C10 C9 N3 37.4(7) . . . . ?
C8 N1 C4 C5 0.9(7) . . . . ?
Cd1 N1 C4 C5 -169.8(4) . . . . ?
C8 N1 C4 C3 179.8(4) . . . . ?
Cd1 N1 C4 C3 9.1(5) . . . . ?
C19 C14 C15 C16 1.1(8) . . . . ?
C13 C14 C15 C16 -177.6(5) . . . . ?
C14 C15 C16 C17 0.7(8) . . . . ?
C1 N2 C3 N3 -1.0(6) . . . . ?
Cd1 N2 C3 N3 -170.4(3) . . . . ?
C1 N2 C3 C4 -179.9(5) . . . . ?
Cd1 N2 C3 C4 10.7(6) . . . . ?
C2 N3 C3 N2 0.2(6) . . . . ?
C9 N3 C3 N2 178.9(5) . . . . ?
C2 N3 C3 C4 179.0(5) . . . . ?
C9 N3 C3 C4 -2.4(9) . . . . ?
N1 C4 C3 N2 -13.2(7) . . . . ?
C5 C4 C3 N2 165.6(5) . . . . ?
N1 C4 C3 N3 168.2(5) . . . . ?
C5 C4 C3 N3 -13.0(8) . . . . ?
N1 C4 C5 C6 -2.1(8) . . . . ?
C3 C4 C5 C6 179.2(5) . . . . ?
Cd1 O4 C24 O5 -7.4(6) 1_554 . . . ?
Cd1 O4 C24 O5 120.6(5) 2_655 . . . ?
Cd1 O4 C24 C23 171.3(3) 1_554 . . . ?
Cd1 O4 C24 C23 -60.7(6) 2_655 . . . ?
C25 C26 C20 C21 2.7(9) . . . . ?
C25 C26 C20 O3 176.4(5) . . . . ?
C17 O3 C20 C21 -42.4(9) . . . . ?
C17 O3 C20 C26 144.2(6) . . . . ?
C15 C16 C17 O3 -178.0(5) . . . . ?
C15 C16 C17 C18 -1.9(9) . . . . ?
C20 O3 C17 C16 -18.4(10) . . . . ?
C20 O3 C17 C18 165.2(5) . . . . ?
C16 C17 C18 C19 1.2(9) . . . . ?
O3 C17 C18 C19 177.8(5) . . . . ?
O5 C24 C23 C25 -15.4(8) . . . . ?
O4 C24 C23 C25 165.8(5) . . . . ?
O5 C24 C23 C22 163.2(5) . . . . ?
O4 C24 C23 C22 -15.5(7) . . . . ?
C4 C5 C6 C7 1.5(8) . . . . ?
C8 C7 C6 C5 0.1(8) . . . . ?
C28 N4 C29 N5 -1.1(8) . . . . ?
C35 N4 C29 N5 -173.9(6) . . . . ?
C28 N4 C29 C30 -179.1(6) . . . . ?
C35 N4 C29 C30 8.1(11) . . . . ?
N6 C30 C29 N5 -159.8(7) . . . . ?
C31 C30 C29 N5 16.9(10) . . . . ?
N6 C30 C29 N4 18.0(10) . . . . ?
C31 C30 C29 N4 -165.4(7) . . . . ?
C10 C12 C11 C10 -0.8(8) 2_566 . . . ?
C12 C10 C11 C12 0.8(8) 2_566 . . . ?
C9 C10 C11 C12 177.4(5) . . . . ?
C17 C18 C19 C14 0.6(9) . . . . ?
C15 C14 C19 C18 -1.7(8) . . . . ?
C13 C14 C19 C18 176.9(5) . . . . ?
C31 C30 N6 C32 0.8(10) . . . . ?
C29 C30 N6 C32 177.3(6) . . . . ?
C22 C23 C25 C26 1.3(8) . . . . ?
C24 C23 C25 C26 180.0(5) . . . . ?
C20 C26 C25 C23 -2.9(9) . . . . ?
C3 N2 C1 C2 1.5(8) . . . . ?
Cd1 N2 C1 C2 167.5(5) . . . . ?
C28 N4 C35 C36 -73.3(8) . . . . ?
C29 N4 C35 C36 98.3(8) . . . . ?
C26 C20 C21 C22 -0.9(10) . . . . ?
O3 C20 C21 C22 -173.9(5) . . . . ?
N2 C1 C2 N3 -1.4(8) . . . . ?
C3 N3 C2 C1 0.7(7) . . . . ?
C9 N3 C2 C1 -178.1(5) . . . . ?
C20 C21 C22 C23 -0.8(10) . . . . ?
C25 C23 C22 C21 0.6(9) . . . . ?
C24 C23 C22 C21 -178.1(5) . . . . ?
C38 C37 C36 C38 0.1(11) . . . 2_565 ?
C38 C37 C36 C35 178.8(6) . . . . ?
N4 C35 C36 C38 94.1(8) . . . 2_565 ?
N4 C35 C36 C37 -84.5(8) . . . . ?
C36 C37 C38 C36 -0.1(12) . . . 2_565 ?
C4 N1 C8 C7 0.8(8) . . . . ?
Cd1 N1 C8 C7 171.2(4) . . . . ?
C6 C7 C8 N1 -1.3(8) . . . . ?
C30 N6 C32 C33 2.3(11) . . . . ?
N4 C29 N5 C27 0.0(8) . . . . ?
C30 C29 N5 C27 178.1(7) . . . . ?
N6 C30 C31 C34 -1.8(13) . . . . ?
C29 C30 C31 C34 -178.4(8) . . . . ?
C29 N4 C28 C27 1.9(9) . . . . ?
C35 N4 C28 C27 175.2(7) . . . . ?
N4 C28 C27 N5 -2.0(11) . . . . ?
C29 N5 C27 C28 1.2(10) . . . . ?
C30 C31 C34 C33 -0.1(16) . . . . ?
N6 C32 C33 C34 -4.1(13) . . . . ?
C31 C34 C33 C32 2.9(15) . . . . ?
