#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/40/2224047.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_2224047
loop_
_publ_author_name
'Zhang, Wei-Ping'
'Zhao, Wen-Xiu'
'Cui, Gui-Hua'
'Dong, Shun-Fu'
_publ_section_title
;
 A coordination polymer of CdII with benzene-1,3-dicarboxylate and
 1,4-bis[1-(2-pyridylmethyl)benzimidazol-2-yl]butane
;
_journal_coeditor_code           VM2007
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1460
_journal_paper_doi               10.1107/S1600536809043360
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C30 H28 N6)]'
_chemical_formula_moiety         'C38 H32 Cd N6 O4'
_chemical_formula_sum            'C38 H32 Cd N6 O4'
_chemical_formula_weight         749.10
_chemical_name_systematic
;
catena-poly[[{1,4-bis[1-(2-pyridylmethyl)benzimidazol-2-
yl]butane}cadmium(II)]-μ-benzene-1,3-dicarboxylato]
;
_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                91.569(2)
_cell_angle_beta                 97.412(2)
_cell_angle_gamma                107.2970(10)
_cell_formula_units_Z            2
_cell_length_a                   8.999(4)
_cell_length_b                   10.094(5)
_cell_length_c                   19.135(9)
_cell_measurement_reflns_used    7395
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1641.7(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16049
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.734
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0524
_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)+(0.0618P)²+0.1632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                5023
_reflns_number_total             7395
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            vm2007.cif
_cod_data_source_block           I
_cod_database_code               2224047
_cod_database_fobs_code          2224047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Cd Cd1 1.00480(4) 0.38577(3) 0.225104(18) 0.04123(13) Uani d . 1 . .
C C1 1.1972(5) 1.0604(4) 0.2777(2) 0.0403(10) Uani d . 1 . .
C C2 1.1223(5) 0.9197(4) 0.2609(2) 0.0420(10) Uani d . 1 . .
H H2 1.0213 0.8915 0.2356 0.050 Uiso calc R 1 . .
C C3 1.1944(5) 0.8208(4) 0.2807(3) 0.0466(11) Uani d . 1 . .
C C4 1.3417(6) 0.8627(5) 0.3199(3) 0.0734(18) Uani d . 1 . .
H H4 1.3912 0.7970 0.3338 0.088 Uiso calc R 1 . .
C C5 1.4174(7) 1.0042(5) 0.3388(4) 0.083(2) Uani d . 1 . .
H H5 1.5160 1.0321 0.3661 0.100 Uiso calc R 1 . .
C C6 1.3463(6) 1.1006(4) 0.3170(3) 0.0634(15) Uani d . 1 . .
H H6 1.3982 1.1945 0.3286 0.076 Uiso calc R 1 . .
C C7 1.1201(5) 1.1677(4) 0.2559(2) 0.0424(10) Uani d . 1 . .
C C8 1.1160(6) 0.6686(4) 0.2579(3) 0.0537(12) Uani d . 1 . .
C C9 0.8368(5) 0.3983(4) 0.0619(3) 0.0444(11) Uani d . 1 . .
C C10 0.9382(5) 0.2779(4) -0.0073(3) 0.0478(11) Uani d . 1 . .
C C11 1.0091(5) 0.2847(4) 0.0620(3) 0.0453(11) Uani d . 1 . .
C C12 1.1305(5) 0.2252(5) 0.0782(3) 0.0528(12) Uani d . 1 . .
H H12 1.1816 0.2307 0.1241 0.063 Uiso calc R 1 . .
C C13 1.1713(6) 0.1578(5) 0.0230(3) 0.0622(14) Uani d . 1 . .
H H13 1.2508 0.1166 0.0323 0.075 Uiso calc R 1 . .
C C14 1.0957(7) 0.1504(5) -0.0465(3) 0.0674(15) Uani d . 1 . .
H H14 1.1259 0.1042 -0.0822 0.081 Uiso calc R 1 . .
C C15 0.9780(6) 0.2099(5) -0.0627(3) 0.0618(13) Uani d . 1 . .
H H15 0.9273 0.2050 -0.1087 0.074 Uiso calc R 1 . .
C C16 0.7360(6) 0.3751(5) -0.0689(3) 0.0583(13) Uani d . 1 . .
H H16A 0.8028 0.4043 -0.1051 0.070 Uiso calc R 1 . .
H H16B 0.6951 0.4508 -0.0578 0.070 Uiso calc R 1 . .
C C17 0.6000(5) 0.2504(5) -0.0985(3) 0.0477(11) Uani d . 1 . .
C C18 0.5282(7) 0.2494(8) -0.1653(4) 0.088(2) Uani d . 1 . .
H H18 0.5632 0.3235 -0.1931 0.106 Uiso calc R 1 . .
C C19 0.4334(7) 0.0358(6) -0.0846(4) 0.087(2) Uani d . 1 . .
H H19 0.4025 -0.0386 -0.0565 0.104 Uiso calc R 1 . .
C C20 0.3551(7) 0.0276(7) -0.1501(4) 0.081(2) Uani d . 1 . .
H H20 0.2709 -0.0506 -0.1666 0.098 Uiso calc R 1 . .
C C21 0.3998(9) 0.1337(9) -0.1915(4) 0.108(3) Uani d . 1 . .
H H21 0.3464 0.1303 -0.2368 0.130 Uiso calc R 1 . .
C C22 0.7366(5) 0.4795(5) 0.0837(3) 0.0539(12) Uani d . 1 . .
H H22A 0.7208 0.5396 0.0467 0.065 Uiso calc R 1 . .
H H22B 0.7913 0.5383 0.1258 0.065 Uiso calc R 1 . .
C C23 0.5763(5) 0.3899(6) 0.0990(3) 0.0599(14) Uani d . 1 . .
H H23A 0.5053 0.4460 0.0978 0.072 Uiso calc R 1 . .
H H23B 0.5327 0.3148 0.0625 0.072 Uiso calc R 1 . .
C C24 0.5874(5) 0.3296(5) 0.1699(3) 0.0578(13) Uani d . 1 . .
H H24A 0.6709 0.2866 0.1739 0.069 Uiso calc R 1 . .
H H24B 0.4896 0.2577 0.1730 0.069 Uiso calc R 1 . .
C C25 0.6199(6) 0.4398(6) 0.2313(3) 0.0612(14) Uani d . 1 . .
H H25A 0.6838 0.5279 0.2173 0.073 Uiso calc R 1 . .
H H25B 0.5209 0.4514 0.2404 0.073 Uiso calc R 1 . .
C C26 0.7019(5) 0.4049(4) 0.2978(3) 0.0495(11) Uani d . 1 . .
C C27 0.8663(5) 0.3384(4) 0.3716(3) 0.0503(11) Uani d . 1 . .
C C28 0.7624(6) 0.3761(5) 0.4110(3) 0.0535(12) Uani d . 1 . .
C C29 0.7740(7) 0.3682(6) 0.4831(3) 0.0676(15) Uani d . 1 . .
H H29 0.7049 0.3938 0.5089 0.081 Uiso calc R 1 . .
C C30 0.8936(8) 0.3203(6) 0.5157(3) 0.0782(17) Uani d . 1 . .
H H30 0.9041 0.3127 0.5642 0.094 Uiso calc R 1 . .
C C31 0.9978(8) 0.2837(6) 0.4772(3) 0.0745(16) Uani d . 1 . .
H H31 1.0771 0.2527 0.5005 0.089 Uiso calc R 1 . .
C C32 0.9856(7) 0.2924(6) 0.4051(3) 0.0642(14) Uani d . 1 . .
H H32 1.0558 0.2680 0.3796 0.077 Uiso calc R 1 . .
C C33 0.5476(6) 0.4866(5) 0.3825(3) 0.0650(14) Uani d . 1 . .
H H33A 0.5031 0.4439 0.4229 0.078 Uiso calc R 1 . .
H H33B 0.4624 0.4723 0.3437 0.078 Uiso calc R 1 . .
C C34 0.6237(6) 0.6427(5) 0.4007(3) 0.0575(13) Uani d . 1 . .
C C35 0.7335(7) 0.7272(6) 0.3636(3) 0.0676(15) Uani d . 1 . .
H H35 0.7665 0.6903 0.3255 0.081 Uiso calc R 1 . .
C C36 0.6326(9) 0.8280(7) 0.4733(4) 0.096(2) Uani d . 1 . .
H H36 0.5974 0.8639 0.5110 0.116 Uiso calc R 1 . .
C C37 0.7406(8) 0.9175(7) 0.4395(4) 0.087(2) Uani d . 1 . .
H H37 0.7782 1.0116 0.4540 0.104 Uiso calc R 1 . .
C C38 0.7924(7) 0.8662(6) 0.3841(4) 0.0767(17) Uani d . 1 . .
H H38 0.8671 0.9249 0.3604 0.092 Uiso calc R 1 . .
N N1 0.9426(4) 0.3586(4) 0.1048(2) 0.0430(9) Uani d . 1 . .
N N2 0.8308(4) 0.3523(4) -0.0064(2) 0.0476(9) Uani d . 1 . .
N N3 0.8258(5) 0.3584(4) 0.3010(2) 0.0519(10) Uani d . 1 . .
N N4 0.6604(4) 0.4188(4) 0.3627(2) 0.0512(10) Uani d . 1 . .
N N5 0.5553(6) 0.1478(5) -0.0578(3) 0.0749(14) Uani d . 1 . .
N N6 0.5738(6) 0.6912(5) 0.4555(3) 0.0842(16) Uani d . 1 . .
O O1 1.2047(4) 1.2932(3) 0.2595(2) 0.0585(9) Uani d . 1 . .
O O2 0.9777(4) 1.1328(3) 0.2335(2) 0.0655(10) Uani d . 1 . .
O O3 0.9799(5) 0.6329(3) 0.2257(2) 0.0827(13) Uani d . 1 . .
O O4 1.1913(5) 0.5856(3) 0.2701(3) 0.0897(14) Uani d . 1 . .
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
N3 Cd1 O4 . . 102.53(16) y
N3 Cd1 N1 . . 124.31(14) y
O4 Cd1 N1 . . 116.42(15) y
N3 Cd1 O1 . 1_545 114.31(14) y
O4 Cd1 O1 . 1_545 81.94(13) y
N1 Cd1 O1 . 1_545 109.42(13) y
N3 Cd1 O2 . 1_545 87.25(13) y
O4 Cd1 O2 . 1_545 134.17(13) y
N1 Cd1 O2 . 1_545 92.00(13) y
O1 Cd1 O2 1_545 1_545 53.91(10) y
N3 Cd1 O3 . . 82.04(15) y
O4 Cd1 O3 . . 52.87(13) y
N1 Cd1 O3 . . 90.93(13) y
O1 Cd1 O3 1_545 . 134.73(12) y
O2 Cd1 O3 1_545 . 168.63(14) y
C2 C1 C6 . . 118.6(4) ?
C2 C1 C7 . . 121.6(4) ?
C6 C1 C7 . . 119.9(4) ?
C3 C2 C1 . . 121.4(4) ?
C3 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
C4 C3 C2 . . 119.1(4) ?
C4 C3 C8 . . 120.0(4) ?
C2 C3 C8 . . 120.9(4) ?
C3 C4 C5 . . 120.2(4) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 119.9(5) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.8(4) ?
C5 C6 H6 . . 119.6 ?
C1 C6 H6 . . 119.6 ?
O2 C7 O1 . . 121.6(4) ?
O2 C7 C1 . . 120.1(4) ?
O1 C7 C1 . . 118.2(4) ?
O2 C7 Cd1 . 1_565 65.6(2) ?
O1 C7 Cd1 . 1_565 56.1(2) ?
C1 C7 Cd1 . 1_565 173.7(3) ?
O4 C8 O3 . . 122.6(4) ?
O4 C8 C3 . . 118.8(5) ?
O3 C8 C3 . . 118.5(4) ?
O4 C8 Cd1 . . 54.3(2) ?
O3 C8 Cd1 . . 68.3(2) ?
C3 C8 Cd1 . . 173.1(4) ?
N1 C9 N2 . . 111.0(4) ?
N1 C9 C22 . . 125.8(4) ?
N2 C9 C22 . . 123.2(4) ?
C11 C10 C15 . . 123.1(5) ?
C11 C10 N2 . . 105.9(4) ?
C15 C10 N2 . . 131.0(5) ?
C10 C11 N1 . . 109.1(4) ?
C10 C11 C12 . . 119.9(4) ?
N1 C11 C12 . . 131.0(5) ?
C13 C12 C11 . . 117.3(5) ?
C13 C12 H12 . . 121.4 ?
C11 C12 H12 . . 121.4 ?
C12 C13 C14 . . 121.7(5) ?
C12 C13 H13 . . 119.2 ?
C14 C13 H13 . . 119.2 ?
C15 C14 C13 . . 121.2(5) ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C14 C15 C10 . . 116.9(5) ?
C14 C15 H15 . . 121.6 ?
C10 C15 H15 . . 121.6 ?
N2 C16 C17 . . 114.7(4) ?
N2 C16 H16A . . 108.6 ?
C17 C16 H16A . . 108.6 ?
N2 C16 H16B . . 108.6 ?
C17 C16 H16B . . 108.6 ?
H16A C16 H16B . . 107.6 ?
N5 C17 C18 . . 122.9(5) ?
N5 C17 C16 . . 118.2(4) ?
C18 C17 C16 . . 119.0(5) ?
C17 C18 C21 . . 118.1(6) ?
C17 C18 H18 . . 120.9 ?
C21 C18 H18 . . 120.9 ?
C20 C19 N5 . . 122.6(6) ?
C20 C19 H19 . . 118.7 ?
N5 C19 H19 . . 118.7 ?
C21 C20 C19 . . 119.2(6) ?
C21 C20 H20 . . 120.4 ?
C19 C20 H20 . . 120.4 ?
C20 C21 C18 . . 119.1(6) ?
C20 C21 H21 . . 120.5 ?
C18 C21 H21 . . 120.5 ?
C9 C22 C23 . . 113.7(4) ?
C9 C22 H22A . . 108.8 ?
C23 C22 H22A . . 108.8 ?
C9 C22 H22B . . 108.8 ?
C23 C22 H22B . . 108.8 ?
H22A C22 H22B . . 107.7 ?
C24 C23 C22 . . 111.9(4) ?
C24 C23 H23A . . 109.2 ?
C22 C23 H23A . . 109.2 ?
C24 C23 H23B . . 109.2 ?
C22 C23 H23B . . 109.2 ?
H23A C23 H23B . . 107.9 ?
C23 C24 C25 . . 112.3(4) ?
C23 C24 H24A . . 109.1 ?
C25 C24 H24A . . 109.1 ?
C23 C24 H24B . . 109.1 ?
C25 C24 H24B . . 109.1 ?
H24A C24 H24B . . 107.9 ?
C26 C25 C24 . . 113.7(4) ?
C26 C25 H25A . . 108.8 ?
C24 C25 H25A . . 108.8 ?
C26 C25 H25B . . 108.8 ?
C24 C25 H25B . . 108.8 ?
H25A C25 H25B . . 107.7 ?
N3 C26 N4 . . 111.7(4) ?
N3 C26 C25 . . 124.1(5) ?
N4 C26 C25 . . 124.2(4) ?
C32 C27 N3 . . 131.3(5) ?
C32 C27 C28 . . 120.0(5) ?
N3 C27 C28 . . 108.6(4) ?
C29 C28 N4 . . 132.2(5) ?
C29 C28 C27 . . 122.0(5) ?
N4 C28 C27 . . 105.8(4) ?
C28 C29 C30 . . 117.0(5) ?
C28 C29 H29 . . 121.5 ?
C30 C29 H29 . . 121.5 ?
C29 C30 C31 . . 121.4(6) ?
C29 C30 H30 . . 119.3 ?
C31 C30 H30 . . 119.3 ?
C32 C31 C30 . . 121.1(6) ?
C32 C31 H31 . . 119.4 ?
C30 C31 H31 . . 119.4 ?
C31 C32 C27 . . 118.4(6) ?
C31 C32 H32 . . 120.8 ?
C27 C32 H32 . . 120.8 ?
N4 C33 C34 . . 112.0(4) ?
N4 C33 H33A . . 109.2 ?
C34 C33 H33A . . 109.2 ?
N4 C33 H33B . . 109.2 ?
C34 C33 H33B . . 109.2 ?
H33A C33 H33B . . 107.9 ?
N6 C34 C35 . . 122.5(5) ?
N6 C34 C33 . . 113.7(5) ?
C35 C34 C33 . . 123.8(5) ?
C38 C35 C34 . . 118.8(6) ?
C38 C35 H35 . . 120.6 ?
C34 C35 H35 . . 120.6 ?
N6 C36 C37 . . 124.0(7) ?
N6 C36 H36 . . 118.0 ?
C37 C36 H36 . . 118.0 ?
C36 C37 C38 . . 118.6(6) ?
C36 C37 H37 . . 120.7 ?
C38 C37 H37 . . 120.7 ?
C37 C38 C35 . . 119.3(6) ?
C37 C38 H38 . . 120.4 ?
C35 C38 H38 . . 120.4 ?
C9 N1 C11 . . 106.3(4) ?
C9 N1 Cd1 . . 130.4(3) ?
C11 N1 Cd1 . . 123.2(3) ?
C9 N2 C10 . . 107.6(4) ?
C9 N2 C16 . . 128.7(4) ?
C10 N2 C16 . . 123.7(4) ?
C26 N3 C27 . . 106.4(4) ?
C26 N3 Cd1 . . 128.9(3) ?
C27 N3 Cd1 . . 120.4(3) ?
C26 N4 C28 . . 107.5(4) ?
C26 N4 C33 . . 127.9(4) ?
C28 N4 C33 . . 123.9(5) ?
C17 N5 C19 . . 118.1(5) ?
C34 N6 C36 . . 116.9(6) ?
C7 O1 Cd1 . 1_565 96.7(3) ?
C7 O2 Cd1 . 1_565 87.6(2) ?
C8 O3 Cd1 . . 85.0(3) ?
C8 O4 Cd1 . . 99.4(3) ?
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 N3 . 2.268(4) y
Cd1 O4 . 2.268(4) y
Cd1 N1 . 2.287(4) y
Cd1 O1 1_545 2.295(3) y
Cd1 O2 1_545 2.504(3) y
Cd1 O3 . 2.570(4) y
C1 C2 . 1.387(5) ?
C1 C6 . 1.389(6) ?
C1 C7 . 1.492(6) ?
C2 C3 . 1.380(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.375(7) ?
C3 C8 . 1.512(6) ?
C4 C5 . 1.401(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.361(7) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 O2 . 1.237(5) ?
C7 O1 . 1.264(5) ?
C7 Cd1 1_565 2.746(4) ?
C8 O4 . 1.234(6) ?
C8 O3 . 1.241(6) ?
C9 N1 . 1.335(5) ?
C9 N2 . 1.364(6) ?
C9 C22 . 1.475(6) ?
C10 C11 . 1.386(7) ?
C10 C15 . 1.388(7) ?
C10 N2 . 1.391(6) ?
C11 N1 . 1.394(6) ?
C11 C12 . 1.401(6) ?
C12 C13 . 1.386(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.403(8) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.372(8) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 N2 . 1.442(6) ?
C16 C17 . 1.507(6) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 N5 . 1.311(6) ?
C17 C18 . 1.354(7) ?
C18 C21 . 1.403(9) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.344(9) ?
C19 N5 . 1.353(7) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.344(10) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.528(7) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.505(7) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.533(7) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.493(7) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 N3 . 1.328(6) ?
C26 N4 . 1.357(6) ?
C27 C32 . 1.384(7) ?
C27 N3 . 1.389(6) ?
C27 C28 . 1.401(7) ?
C28 C29 . 1.376(7) ?
C28 N4 . 1.386(6) ?
C29 C30 . 1.391(8) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.388(9) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.376(8) ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
C33 N4 . 1.463(6) ?
C33 C34 . 1.530(7) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C34 N6 . 1.330(7) ?
C34 C35 . 1.385(7) ?
C35 C38 . 1.370(8) ?
C35 H35 . 0.9300 ?
C36 N6 . 1.340(8) ?
C36 C37 . 1.360(10) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.361(9) ?
C37 H37 . 0.9300 ?
C38 H38 . 0.9300 ?
O1 Cd1 1_565 2.295(3) ?
O2 Cd1 1_565 2.504(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -1.7(7) ?
C7 C1 C2 C3 . . . . 179.5(4) ?
C1 C2 C3 C4 . . . . 2.0(8) ?
C1 C2 C3 C8 . . . . -176.0(4) ?
C2 C3 C4 C5 . . . . -0.5(9) ?
C8 C3 C4 C5 . . . . 177.5(6) ?
C3 C4 C5 C6 . . . . -1.4(11) ?
C4 C5 C6 C1 . . . . 1.8(11) ?
C2 C1 C6 C5 . . . . -0.3(9) ?
C7 C1 C6 C5 . . . . 178.6(6) ?
C2 C1 C7 O2 . . . . 13.2(7) ?
C6 C1 C7 O2 . . . . -165.7(5) ?
C2 C1 C7 O1 . . . . -165.3(4) ?
C6 C1 C7 O1 . . . . 15.9(7) ?
C4 C3 C8 O4 . . . . -5.8(8) ?
C2 C3 C8 O4 . . . . 172.2(5) ?
C4 C3 C8 O3 . . . . 176.4(6) ?
C2 C3 C8 O3 . . . . -5.7(8) ?
N3 Cd1 C8 O4 . . . . 115.1(4) ?
N1 Cd1 C8 O4 . . . . -118.4(4) ?
O1 Cd1 C8 O4 1_545 . . . -1.3(4) ?
O2 Cd1 C8 O4 1_545 . . . 27.8(6) ?
O3 Cd1 C8 O4 . . . . -177.0(6) ?
C7 Cd1 C8 O4 1_545 . . . 8.1(5) ?
N3 Cd1 C8 O3 . . . . -68.0(3) ?
O4 Cd1 C8 O3 . . . . 177.0(6) ?
N1 Cd1 C8 O3 . . . . 58.6(4) ?
O1 Cd1 C8 O3 1_545 . . . 175.7(3) ?
O2 Cd1 C8 O3 1_545 . . . -155.2(4) ?
C7 Cd1 C8 O3 1_545 . . . -174.9(3) ?
C15 C10 C11 N1 . . . . -179.5(4) ?
N2 C10 C11 N1 . . . . 1.7(5) ?
C15 C10 C11 C12 . . . . 2.2(7) ?
N2 C10 C11 C12 . . . . -176.6(4) ?
C10 C11 C12 C13 . . . . -1.7(6) ?
N1 C11 C12 C13 . . . . -179.6(4) ?
C11 C12 C13 C14 . . . . 0.6(7) ?
C12 C13 C14 C15 . . . . 0.1(8) ?
C13 C14 C15 C10 . . . . 0.2(8) ?
C11 C10 C15 C14 . . . . -1.4(7) ?
N2 C10 C15 C14 . . . . 177.1(4) ?
N2 C16 C17 N5 . . . . 16.9(7) ?
N2 C16 C17 C18 . . . . -163.9(5) ?
N5 C17 C18 C21 . . . . 0.5(10) ?
C16 C17 C18 C21 . . . . -178.7(6) ?
N5 C19 C20 C21 . . . . 0.8(11) ?
C19 C20 C21 C18 . . . . 0.7(12) ?
C17 C18 C21 C20 . . . . -1.3(11) ?
N1 C9 C22 C23 . . . . -92.5(5) ?
N2 C9 C22 C23 . . . . 86.7(6) ?
C9 C22 C23 C24 . . . . 77.3(5) ?
C22 C23 C24 C25 . . . . 71.7(5) ?
C23 C24 C25 C26 . . . . -153.7(4) ?
C24 C25 C26 N3 . . . . 46.1(7) ?
C24 C25 C26 N4 . . . . -135.0(5) ?
C32 C27 C28 C29 . . . . -0.4(7) ?
N3 C27 C28 C29 . . . . -179.6(4) ?
C32 C27 C28 N4 . . . . 179.1(4) ?
N3 C27 C28 N4 . . . . -0.1(5) ?
N4 C28 C29 C30 . . . . -179.6(5) ?
C27 C28 C29 C30 . . . . -0.3(8) ?
C28 C29 C30 C31 . . . . 0.7(9) ?
C29 C30 C31 C32 . . . . -0.5(9) ?
C30 C31 C32 C27 . . . . -0.2(9) ?
N3 C27 C32 C31 . . . . 179.6(5) ?
C28 C27 C32 C31 . . . . 0.6(8) ?
N4 C33 C34 N6 . . . . -140.2(5) ?
N4 C33 C34 C35 . . . . 40.3(8) ?
N6 C34 C35 C38 . . . . -0.2(9) ?
C33 C34 C35 C38 . . . . 179.2(5) ?
N6 C36 C37 C38 . . . . 0.3(12) ?
C36 C37 C38 C35 . . . . 0.7(10) ?
C34 C35 C38 C37 . . . . -0.7(9) ?
N2 C9 N1 C11 . . . . 0.6(5) ?
C22 C9 N1 C11 . . . . 179.9(4) ?
N2 C9 N1 Cd1 . . . . -175.8(3) ?
C22 C9 N1 Cd1 . . . . 3.5(6) ?
C10 C11 N1 C9 . . . . -1.5(5) ?
C12 C11 N1 C9 . . . . 176.6(4) ?
C10 C11 N1 Cd1 . . . . 175.3(3) ?
C12 C11 N1 Cd1 . . . . -6.7(6) ?
N3 Cd1 N1 C9 . . . . 41.1(4) ?
O4 Cd1 N1 C9 . . . . -88.1(4) ?
O1 Cd1 N1 C9 1_545 . . . -178.6(3) ?
O2 Cd1 N1 C9 1_545 . . . 129.1(4) ?
O3 Cd1 N1 C9 . . . . -39.9(4) ?
C7 Cd1 N1 C9 1_545 . . . 153.8(4) ?
C8 Cd1 N1 C9 . . . . -62.4(4) ?
N3 Cd1 N1 C11 . . . . -134.7(3) ?
O4 Cd1 N1 C11 . . . . 96.0(3) ?
O1 Cd1 N1 C11 1_545 . . . 5.5(3) ?
O2 Cd1 N1 C11 1_545 . . . -46.7(3) ?
O3 Cd1 N1 C11 . . . . 144.3(3) ?
C7 Cd1 N1 C11 1_545 . . . -22.0(3) ?
C8 Cd1 N1 C11 . . . . 121.8(3) ?
N1 C9 N2 C10 . . . . 0.5(5) ?
C22 C9 N2 C10 . . . . -178.9(4) ?
N1 C9 N2 C16 . . . . -178.4(4) ?
C22 C9 N2 C16 . . . . 2.3(7) ?
C11 C10 N2 C9 . . . . -1.3(4) ?
C15 C10 N2 C9 . . . . -180.0(5) ?
C11 C10 N2 C16 . . . . 177.6(4) ?
C15 C10 N2 C16 . . . . -1.1(7) ?
C17 C16 N2 C9 . . . . -106.1(5) ?
C17 C16 N2 C10 . . . . 75.3(6) ?
N4 C26 N3 C27 . . . . 1.0(5) ?
C25 C26 N3 C27 . . . . -179.9(4) ?
N4 C26 N3 Cd1 . . . . -155.2(3) ?
C25 C26 N3 Cd1 . . . . 23.9(7) ?
C32 C27 N3 C26 . . . . -179.6(5) ?
C28 C27 N3 C26 . . . . -0.5(5) ?
C32 C27 N3 Cd1 . . . . -21.0(7) ?
C28 C27 N3 Cd1 . . . . 158.1(3) ?
O4 Cd1 N3 C26 . . . . 90.1(4) ?
N1 Cd1 N3 C26 . . . . -44.7(4) ?
O1 Cd1 N3 C26 1_545 . . . 176.8(4) ?
O2 Cd1 N3 C26 1_545 . . . -135.2(4) ?
O3 Cd1 N3 C26 . . . . 41.0(4) ?
C7 Cd1 N3 C26 1_545 . . . -158.4(4) ?
C8 Cd1 N3 C26 . . . . 65.8(4) ?
O4 Cd1 N3 C27 . . . . -63.3(3) ?
N1 Cd1 N3 C27 . . . . 162.0(3) ?
O1 Cd1 N3 C27 1_545 . . . 23.5(4) ?
O2 Cd1 N3 C27 1_545 . . . 71.5(3) ?
O3 Cd1 N3 C27 . . . . -112.3(3) ?
C7 Cd1 N3 C27 1_545 . . . 48.2(3) ?
C8 Cd1 N3 C27 . . . . -87.5(3) ?
N3 C26 N4 C28 . . . . -1.1(5) ?
C25 C26 N4 C28 . . . . 179.8(4) ?
N3 C26 N4 C33 . . . . 169.6(4) ?
C25 C26 N4 C33 . . . . -9.5(7) ?
C29 C28 N4 C26 . . . . -179.9(5) ?
C27 C28 N4 C26 . . . . 0.7(5) ?
C29 C28 N4 C33 . . . . 8.9(8) ?
C27 C28 N4 C33 . . . . -170.5(4) ?
C34 C33 N4 C26 . . . . -86.9(6) ?
C34 C33 N4 C28 . . . . 82.4(6) ?
C18 C17 N5 C19 . . . . 0.9(9) ?
C16 C17 N5 C19 . . . . -179.9(5) ?
C20 C19 N5 C17 . . . . -1.6(10) ?
C35 C34 N6 C36 . . . . 1.2(9) ?
C33 C34 N6 C36 . . . . -178.3(6) ?
C37 C36 N6 C34 . . . . -1.2(11) ?
O2 C7 O1 Cd1 . . . 1_565 4.7(5) ?
C1 C7 O1 Cd1 . . . 1_565 -176.9(4) ?
O1 C7 O2 Cd1 . . . 1_565 -4.3(5) ?
C1 C7 O2 Cd1 . . . 1_565 177.3(4) ?
O4 C8 O3 Cd1 . . . . 2.9(6) ?
C3 C8 O3 Cd1 . . . . -179.3(4) ?
N3 Cd1 O3 C8 . . . . 110.7(3) ?
O4 Cd1 O3 C8 . . . . -1.7(3) ?
N1 Cd1 O3 C8 . . . . -124.8(3) ?
O1 Cd1 O3 C8 1_545 . . . -5.8(4) ?
O2 Cd1 O3 C8 1_545 . . . 130.3(6) ?
C7 Cd1 O3 C8 1_545 . . . 11.1(6) ?
O3 C8 O4 Cd1 . . . . -3.3(6) ?
C3 C8 O4 Cd1 . . . . 178.9(4) ?
N3 Cd1 O4 C8 . . . . -68.0(4) ?
N1 Cd1 O4 C8 . . . . 71.0(4) ?
O1 Cd1 O4 C8 1_545 . . . 178.7(4) ?
O2 Cd1 O4 C8 1_545 . . . -166.5(3) ?
O3 Cd1 O4 C8 . . . . 1.7(3) ?
C7 Cd1 O4 C8 1_545 . . . -173.9(4) ?
