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#$Date: 2023-01-21 11:22:51 +0200 (Sat, 21 Jan 2023) $
#$Revision: 280503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/65/8106530.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_8106530
loop_
_publ_author_name
'Liu, Lu'
'Xu, Chunying'
'Gao, Huiling'
'Zhang, Yuping'
_publ_section_title
;
 Crystal structure of
 catena-poly[μ2-2,2′-(1,3-phenylene)diacetato-κ4
 O,O′:O′′,O′′′)-(μ2-1,6-bis(2-methyl-1H-benzo[d]imidazol-1-yl)hexane-κ2
 N:N′)cadmium(II)], C32H34CdN4O4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              339
_journal_page_last               341
_journal_paper_doi               10.1515/ncrs-2016-0229
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C32 H34 Cd N4 O4'
_chemical_formula_sum            'C32 H34 Cd N4 O4'
_chemical_formula_weight         651.03
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                105.70(3)
_cell_angle_beta                 98.41(3)
_cell_angle_gamma                108.04(3)
_cell_formula_units_Z            2
_cell_length_a                   10.120(2)
_cell_length_b                   12.223(2)
_cell_length_c                   13.403(3)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8128
_cell_measurement_theta_min      2.0204
_cell_volume                     1468.9(7)
_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_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.1239
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13952
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.8522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular-shaped
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0843P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                3943
_reflns_number_total             6900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0229_suppl.cif
_cod_data_source_block           a
_cod_database_code               8106530
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 0.24037(4) 0.47326(4) 0.73938(3) 0.04303(17) Uani 1 1 d . . .
N1 N 0.0826(5) 0.3139(5) 0.5948(4) 0.0482(12) Uani 1 1 d . . .
N2 N -0.0446(6) 0.1907(5) 0.4308(4) 0.0572(14) Uani 1 1 d . . .
N3 N 0.3854(5) 0.3668(4) 0.7662(4) 0.0390(11) Uani 1 1 d . . .
N4 N 0.5153(5) 0.2752(5) 0.8350(4) 0.0444(12) Uani 1 1 d . . .
C1 C 0.3033(7) -0.1046(6) 0.8413(5) 0.0610(18) Uani 1 1 d . . .
H1A H 0.2261 -0.1306 0.8749 0.073 Uiso 1 1 calc R . .
H1B H 0.3752 -0.1368 0.8623 0.073 Uiso 1 1 calc R . .
C2 C 0.3701(7) 0.0342(6) 0.8838(5) 0.0563(17) Uani 1 1 d . . .
H2A H 0.3090 0.0660 0.8469 0.068 Uiso 1 1 calc R . .
H2B H 0.3723 0.0623 0.9592 0.068 Uiso 1 1 calc R . .
C3 C 0.5190(7) 0.0863(6) 0.8712(5) 0.0567(17) Uani 1 1 d . . .
H3A H 0.5181 0.0548 0.7964 0.068 Uiso 1 1 calc R . .
H3B H 0.5816 0.0587 0.9117 0.068 Uiso 1 1 calc R . .
C4 C 0.5814(7) 0.2269(6) 0.9088(5) 0.0522(16) Uani 1 1 d . . .
H4A H 0.5666 0.2590 0.9791 0.063 Uiso 1 1 calc R . .
H4B H 0.6840 0.2544 0.9153 0.063 Uiso 1 1 calc R . .
C5 C 0.5437(6) 0.2719(6) 0.7370(5) 0.0435(14) Uani 1 1 d . . .
C6 C 0.6354(7) 0.2276(7) 0.6840(6) 0.0625(19) Uani 1 1 d . . .
H6 H 0.6876 0.1871 0.7116 0.075 Uiso 1 1 calc R . .
C7 C 0.6437(8) 0.2473(8) 0.5894(6) 0.077(2) Uani 1 1 d . . .
H7 H 0.7040 0.2195 0.5520 0.092 Uiso 1 1 calc R . .
C8 C 0.5669(7) 0.3068(7) 0.5461(5) 0.0616(19) Uani 1 1 d . . .
H8 H 0.5770 0.3180 0.4814 0.074 Uiso 1 1 calc R . .
C9 C 0.4758(7) 0.3494(6) 0.5976(5) 0.0531(16) Uani 1 1 d . . .
H9 H 0.4243 0.3895 0.5688 0.064 Uiso 1 1 calc R . .
C10 C 0.4631(6) 0.3306(5) 0.6943(5) 0.0433(14) Uani 1 1 d . . .
C11 C 0.4210(6) 0.3319(5) 0.8484(5) 0.0423(13) Uani 1 1 d . . .
C12 C 0.3612(7) 0.3515(6) 0.9434(5) 0.0528(16) Uani 1 1 d . . .
H12A H 0.3128 0.4077 0.9431 0.079 Uiso 1 1 calc R . .
H12B H 0.4378 0.3844 1.0073 0.079 Uiso 1 1 calc R . .
H12C H 0.2944 0.2750 0.9414 0.079 Uiso 1 1 calc R . .
C13 C -0.2440(7) 0.1600(6) 0.2799(5) 0.0570(17) Uani 1 1 d . . .
H13A H -0.3121 0.1192 0.3142 0.068 Uiso 1 1 calc R . .
H13B H -0.2312 0.2458 0.3030 0.068 Uiso 1 1 calc R . .
C14 C -0.1010(7) 0.1471(7) 0.3137(5) 0.067(2) Uani 1 1 d . . .
H14A H -0.1127 0.0619 0.2851 0.080 Uiso 1 1 calc R . .
H14B H -0.0315 0.1930 0.2831 0.080 Uiso 1 1 calc R . .
C15 C -0.0846(7) 0.1250(6) 0.4979(6) 0.0541(16) Uani 1 1 d . . .
C16 C -0.1798(7) 0.0090(7) 0.4810(7) 0.072(2) Uani 1 1 d . . .
H16 H -0.2333 -0.0422 0.4123 0.087 Uiso 1 1 calc R . .
C17 C -0.1938(8) -0.0286(8) 0.5660(8) 0.081(3) Uani 1 1 d . . .
H17 H -0.2568 -0.1069 0.5556 0.097 Uiso 1 1 calc R . .
C18 C -0.1148(8) 0.0483(8) 0.6695(7) 0.076(2) Uani 1 1 d . . .
H18 H -0.1277 0.0212 0.7271 0.092 Uiso 1 1 calc R . .
C19 C -0.0181(7) 0.1638(7) 0.6876(6) 0.0578(18) Uani 1 1 d . . .
H19 H 0.0359 0.2143 0.7564 0.069 Uiso 1 1 calc R . .
C20 C -0.0035(6) 0.2029(6) 0.5998(5) 0.0496(15) Uani 1 1 d . . .
C21 C 0.0548(7) 0.3030(7) 0.4924(5) 0.0536(16) Uani 1 1 d . . .
C22 C 0.1200(8) 0.3987(7) 0.4475(6) 0.071(2) Uani 1 1 d . . .
H22A H 0.0456 0.4100 0.4029 0.106 Uiso 1 1 calc R . .
H22B H 0.1818 0.3743 0.4057 0.106 Uiso 1 1 calc R . .
H22C H 0.1749 0.4740 0.5049 0.106 Uiso 1 1 calc R . .
C23 C 0.0368(6) 0.5186(6) 0.8294(5) 0.0474(15) Uani 1 1 d . . .
C24 C -0.0941(7) 0.5238(7) 0.8715(7) 0.067(2) Uani 1 1 d . . .
H24A H -0.1784 0.4568 0.8227 0.081 Uiso 1 1 calc R . .
H24B H -0.0828 0.5113 0.9402 0.081 Uiso 1 1 calc R . .
C25 C -0.1199(6) 0.6396(6) 0.8847(5) 0.0475(15) Uani 1 1 d . . .
C26 C -0.0428(7) 0.7435(7) 0.9730(6) 0.064(2) Uani 1 1 d . . .
H26 H 0.0303 0.7425 1.0232 0.076 Uiso 1 1 calc R . .
C27 C -0.0733(8) 0.8475(7) 0.9869(6) 0.072(2) Uani 1 1 d . . .
H27 H -0.0212 0.9162 1.0467 0.087 Uiso 1 1 calc R . .
C28 C -0.1795(7) 0.8512(6) 0.9138(6) 0.0620(19) Uani 1 1 d . . .
H28 H -0.1977 0.9229 0.9241 0.074 Uiso 1 1 calc R . .
C29 C -0.2596(6) 0.7509(6) 0.8256(5) 0.0483(15) Uani 1 1 d . . .
C30 C -0.2279(6) 0.6465(6) 0.8122(5) 0.0473(15) Uani 1 1 d . . .
H30 H -0.2809 0.5781 0.7523 0.057 Uiso 1 1 calc R . .
C31 C -0.3828(6) 0.7502(7) 0.7478(6) 0.067(2) Uani 1 1 d . . .
H31A H -0.3680 0.7283 0.6763 0.080 Uiso 1 1 calc R . .
H31B H -0.3858 0.8317 0.7661 0.080 Uiso 1 1 calc R . .
C32 C -0.5256(6) 0.6608(6) 0.7484(5) 0.0445(14) Uani 1 1 d . . .
O1 O 0.1010(5) 0.4558(5) 0.8589(4) 0.0611(13) Uani 1 1 d . . .
O2 O 0.0716(5) 0.5715(4) 0.7654(4) 0.0607(13) Uani 1 1 d . . .
O3 O -0.5518(4) 0.6603(4) 0.8368(3) 0.0530(11) Uani 1 1 d . . .
O4 O -0.6115(4) 0.5900(4) 0.6611(3) 0.0552(12) 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
O1 Cd1 N1 97.53(18) . .
O1 Cd1 N3 105.13(16) . .
N1 Cd1 N3 92.80(18) . .
O1 Cd1 O4 150.85(17) . 1_655
N1 Cd1 O4 102.64(17) . 1_655
N3 Cd1 O4 94.76(16) . 1_655
O1 Cd1 O2 55.61(15) . .
N1 Cd1 O2 93.28(18) . .
N3 Cd1 O2 160.43(16) . .
O4 Cd1 O2 102.01(16) 1_655 .
O1 Cd1 O3 104.10(17) . 1_655
N1 Cd1 O3 157.49(16) . 1_655
N3 Cd1 O3 87.60(16) . 1_655
O4 Cd1 O3 54.94(14) 1_655 1_655
O2 Cd1 O3 93.79(16) . 1_655
O1 Cd1 C32 130.2(2) . 1_655
N1 Cd1 C32 129.86(19) . 1_655
N3 Cd1 C32 88.90(16) . 1_655
O4 Cd1 C32 27.52(16) 1_655 1_655
O2 Cd1 C32 101.32(17) . 1_655
O3 Cd1 C32 27.63(16) 1_655 1_655
C21 N1 C20 105.6(5) . .
C21 N1 Cd1 130.0(4) . .
C20 N1 Cd1 124.4(4) . .
C21 N2 C15 108.0(6) . .
C21 N2 C14 126.3(6) . .
C15 N2 C14 125.8(6) . .
C11 N3 C10 105.4(5) . .
C11 N3 Cd1 130.9(4) . .
C10 N3 Cd1 123.6(4) . .
C11 N4 C5 107.4(5) . .
C11 N4 C4 128.4(5) . .
C5 N4 C4 124.2(5) . .
C2 C1 C13 114.5(6) . 2_556
C2 C1 H1A 108.6 . .
C13 C1 H1A 108.6 2_556 .
C2 C1 H1B 108.6 . .
C13 C1 H1B 108.6 2_556 .
H1A C1 H1B 107.6 . .
C3 C2 C1 114.7(6) . .
C3 C2 H2A 108.6 . .
C1 C2 H2A 108.6 . .
C3 C2 H2B 108.6 . .
C1 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
C2 C3 C4 113.8(6) . .
C2 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
C2 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
N4 C4 C3 112.3(5) . .
N4 C4 H4A 109.2 . .
C3 C4 H4A 109.2 . .
N4 C4 H4B 109.1 . .
C3 C4 H4B 109.1 . .
H4A C4 H4B 107.9 . .
N4 C5 C10 106.0(5) . .
N4 C5 C6 132.1(6) . .
C10 C5 C6 121.9(6) . .
C7 C6 C5 116.0(6) . .
C7 C6 H6 122.0 . .
C5 C6 H6 122.0 . .
C8 C7 C6 123.3(7) . .
C8 C7 H7 118.4 . .
C6 C7 H7 118.4 . .
C7 C8 C9 120.9(6) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C8 117.9(6) . .
C10 C9 H9 121.0 . .
C8 C9 H9 121.0 . .
N3 C10 C5 108.7(5) . .
N3 C10 C9 131.2(6) . .
C5 C10 C9 120.0(6) . .
N3 C11 N4 112.5(5) . .
N3 C11 C12 123.5(6) . .
N4 C11 C12 123.9(5) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C1 C13 C14 110.9(6) 2_556 .
C1 C13 H13A 109.5 2_556 .
C14 C13 H13A 109.4 . .
C1 C13 H13B 109.5 2_556 .
C14 C13 H13B 109.5 . .
H13A C13 H13B 108.0 . .
N2 C14 C13 113.0(6) . .
N2 C14 H14A 109.0 . .
C13 C14 H14A 109.0 . .
N2 C14 H14B 109.0 . .
C13 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
N2 C15 C20 104.9(6) . .
N2 C15 C16 133.6(7) . .
C20 C15 C16 121.5(7) . .
C17 C16 C15 118.7(8) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C16 C17 C18 120.9(7) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 C19 121.1(8) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C20 C19 C18 118.1(7) . .
C20 C19 H19 121.0 . .
C18 C19 H19 121.0 . .
N1 C20 C15 110.0(6) . .
N1 C20 C19 130.4(6) . .
C15 C20 C19 119.6(6) . .
N1 C21 N2 111.5(6) . .
N1 C21 C22 125.5(6) . .
N2 C21 C22 123.0(6) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O2 C23 O1 122.9(5) . .
O2 C23 C24 119.6(6) . .
O1 C23 C24 117.5(6) . .
C25 C24 C23 114.9(5) . .
C25 C24 H24A 108.5 . .
C23 C24 H24A 108.5 . .
C25 C24 H24B 108.5 . .
C23 C24 H24B 108.5 . .
H24A C24 H24B 107.5 . .
C30 C25 C26 117.1(6) . .
C30 C25 C24 121.4(7) . .
C26 C25 C24 121.4(7) . .
C27 C26 C25 120.7(7) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C28 C27 C26 120.7(7) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 121.1(7) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C30 C29 C28 117.8(6) . .
C30 C29 C31 120.1(6) . .
C28 C29 C31 122.0(7) . .
C29 C30 C25 122.7(6) . .
C29 C30 H30 118.6 . .
C25 C30 H30 118.6 . .
C29 C31 C32 111.9(5) . .
C29 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
C29 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
O3 C32 O4 122.6(5) . .
O3 C32 C31 118.5(6) . .
O4 C32 C31 119.0(6) . .
O3 C32 Cd1 64.7(3) . 1_455
O4 C32 Cd1 58.6(3) . 1_455
C31 C32 Cd1 170.4(5) . 1_455
C23 O1 Cd1 92.5(4) . .
C23 O2 Cd1 88.6(4) . .
C32 O3 Cd1 87.7(4) . 1_455
C32 O4 Cd1 93.9(3) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.293(4) .
Cd1 N1 2.286(5) .
Cd1 N3 2.293(4) .
Cd1 O4 2.308(4) 1_655
Cd1 O2 2.387(4) .
Cd1 O3 2.441(4) 1_655
Cd1 C32 2.698(6) 1_655
N1 C21 1.321(7) .
N1 C20 1.393(8) .
N2 C21 1.367(8) .
N2 C15 1.383(8) .
N2 C14 1.472(8) .
N3 C11 1.327(7) .
N3 C10 1.395(7) .
N4 C11 1.348(7) .
N4 C5 1.378(7) .
N4 C4 1.464(7) .
C1 C2 1.521(9) .
C1 C13 1.525(9) 2_556
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.497(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.539(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C10 1.399(8) .
C5 C6 1.399(8) .
C6 C7 1.363(9) .
C6 H6 0.9300 .
C7 C8 1.383(10) .
C7 H7 0.9300 .
C8 C9 1.373(9) .
C8 H8 0.9300 .
C9 C10 1.394(8) .
C9 H9 0.9300 .
C11 C12 1.481(8) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C1 1.525(9) 2_556
C13 C14 1.520(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C20 1.390(9) .
C15 C16 1.381(10) .
C16 C17 1.350(11) .
C16 H16 0.9300 .
C17 C18 1.396(11) .
C17 H17 0.9300 .
C18 C19 1.378(10) .
C18 H18 0.9300 .
C19 C20 1.395(9) .
C19 H19 0.9300 .
C21 C22 1.478(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O2 1.235(7) .
C23 O1 1.252(7) .
C23 C24 1.526(8) .
C24 C25 1.486(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C30 1.392(8) .
C25 C26 1.387(9) .
C26 C27 1.370(10) .
C26 H26 0.9300 .
C27 C28 1.364(10) .
C27 H27 0.9300 .
C28 C29 1.370(9) .
C28 H28 0.9300 .
C29 C30 1.381(8) .
C29 C31 1.500(9) .
C30 H30 0.9300 .
C31 C32 1.521(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 O3 1.252(7) .
C32 O4 1.250(7) .
C32 Cd1 2.698(6) 1_455
O3 Cd1 2.441(4) 1_455
O4 Cd1 2.308(4) 1_455
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
O1 Cd1 N1 C21 142.8(5) . . . .
N3 Cd1 N1 C21 -111.5(5) . . . .
O4 Cd1 N1 C21 -16.0(6) 1_655 . . .
O2 Cd1 N1 C21 87.1(6) . . . .
O3 Cd1 N1 C21 -21.0(8) 1_655 . . .
C32 Cd1 N1 C21 -20.6(6) 1_655 . . .
O1 Cd1 N1 C20 -39.2(5) . . . .
N3 Cd1 N1 C20 66.5(5) . . . .
O4 Cd1 N1 C20 162.0(5) 1_655 . . .
O2 Cd1 N1 C20 -94.9(5) . . . .
O3 Cd1 N1 C20 157.0(4) 1_655 . . .
C32 Cd1 N1 C20 157.4(4) 1_655 . . .
O1 Cd1 N3 C11 -19.0(5) . . . .
N1 Cd1 N3 C11 -117.6(5) . . . .
O4 Cd1 N3 C11 139.5(5) 1_655 . . .
O2 Cd1 N3 C11 -9.6(8) . . . .
O3 Cd1 N3 C11 84.9(5) 1_655 . . .
C32 Cd1 N3 C11 112.6(5) 1_655 . . .
O1 Cd1 N3 C10 164.7(4) . . . .
N1 Cd1 N3 C10 66.1(4) . . . .
O4 Cd1 N3 C10 -36.8(4) 1_655 . . .
O2 Cd1 N3 C10 174.1(4) . . . .
O3 Cd1 N3 C10 -91.3(4) 1_655 . . .
C32 Cd1 N3 C10 -63.7(5) 1_655 . . .
C13 C1 C2 C3 -79.1(7) 2_556 . . .
C1 C2 C3 C4 176.7(5) . . . .
C11 N4 C4 C3 106.9(7) . . . .
C5 N4 C4 C3 -74.6(7) . . . .
C2 C3 C4 N4 -72.9(7) . . . .
C11 N4 C5 C10 0.8(7) . . . .
C4 N4 C5 C10 -178.0(5) . . . .
C11 N4 C5 C6 178.0(7) . . . .
C4 N4 C5 C6 -0.8(11) . . . .
N4 C5 C6 C7 -175.5(7) . . . .
C10 C5 C6 C7 1.3(10) . . . .
C5 C6 C7 C8 -0.3(12) . . . .
C6 C7 C8 C9 -0.3(13) . . . .
C7 C8 C9 C10 -0.2(11) . . . .
C11 N3 C10 C5 0.8(6) . . . .
Cd1 N3 C10 C5 177.9(4) . . . .
C11 N3 C10 C9 -175.5(6) . . . .
Cd1 N3 C10 C9 1.6(9) . . . .
N4 C5 C10 N3 -1.0(7) . . . .
C6 C5 C10 N3 -178.5(6) . . . .
N4 C5 C10 C9 175.8(5) . . . .
C6 C5 C10 C9 -1.7(10) . . . .
C8 C9 C10 N3 177.1(6) . . . .
C8 C9 C10 C5 1.1(9) . . . .
C10 N3 C11 N4 -0.3(6) . . . .
Cd1 N3 C11 N4 -177.1(4) . . . .
C10 N3 C11 C12 -179.3(5) . . . .
Cd1 N3 C11 C12 3.9(8) . . . .
C5 N4 C11 N3 -0.3(7) . . . .
C4 N4 C11 N3 178.5(5) . . . .
C5 N4 C11 C12 178.7(5) . . . .
C4 N4 C11 C12 -2.6(9) . . . .
C21 N2 C14 C13 -97.2(8) . . . .
C15 N2 C14 C13 82.1(8) . . . .
C1 C13 C14 N2 -175.6(6) 2_556 . . .
C21 N2 C15 C20 -0.7(7) . . . .
C14 N2 C15 C20 -180.0(6) . . . .
C21 N2 C15 C16 179.5(7) . . . .
C14 N2 C15 C16 0.2(12) . . . .
N2 C15 C16 C17 179.8(7) . . . .
C20 C15 C16 C17 0.0(11) . . . .
C15 C16 C17 C18 0.7(12) . . . .
C16 C17 C18 C19 -1.5(12) . . . .
C17 C18 C19 C20 1.4(11) . . . .
C21 N1 C20 C15 -0.3(7) . . . .
Cd1 N1 C20 C15 -178.7(4) . . . .
C21 N1 C20 C19 -179.8(7) . . . .
Cd1 N1 C20 C19 1.8(9) . . . .
N2 C15 C20 N1 0.6(7) . . . .
C16 C15 C20 N1 -179.6(6) . . . .
N2 C15 C20 C19 -179.8(5) . . . .
C16 C15 C20 C19 0.0(10) . . . .
C18 C19 C20 N1 178.8(6) . . . .
C18 C19 C20 C15 -0.7(10) . . . .
C20 N1 C21 N2 -0.2(7) . . . .
Cd1 N1 C21 N2 178.1(4) . . . .
C20 N1 C21 C22 179.3(6) . . . .
Cd1 N1 C21 C22 -2.4(10) . . . .
C15 N2 C21 N1 0.5(7) . . . .
C14 N2 C21 N1 179.9(6) . . . .
C15 N2 C21 C22 -179.0(6) . . . .
C14 N2 C21 C22 0.3(10) . . . .
O2 C23 C24 C25 -33.5(10) . . . .
O1 C23 C24 C25 149.4(7) . . . .
C23 C24 C25 C30 104.1(7) . . . .
C23 C24 C25 C26 -79.6(8) . . . .
C30 C25 C26 C27 0.1(10) . . . .
C24 C25 C26 C27 -176.4(6) . . . .
C25 C26 C27 C28 -0.4(11) . . . .
C26 C27 C28 C29 0.9(11) . . . .
C27 C28 C29 C30 -0.9(10) . . . .
C27 C28 C29 C31 176.1(6) . . . .
C28 C29 C30 C25 0.5(9) . . . .
C31 C29 C30 C25 -176.5(5) . . . .
C26 C25 C30 C29 -0.1(9) . . . .
C24 C25 C30 C29 176.3(5) . . . .
C30 C29 C31 C32 62.8(8) . . . .
C28 C29 C31 C32 -114.1(7) . . . .
C29 C31 C32 O3 46.1(9) . . . .
C29 C31 C32 O4 -133.2(6) . . . .
C29 C31 C32 Cd1 -60(3) . . . 1_455
O2 C23 O1 Cd1 -6.6(7) . . . .
C24 C23 O1 Cd1 170.4(6) . . . .
N1 Cd1 O1 C23 -85.4(4) . . . .
N3 Cd1 O1 C23 179.7(4) . . . .
O4 Cd1 O1 C23 48.3(6) 1_655 . . .
O2 Cd1 O1 C23 3.5(4) . . . .
O3 Cd1 O1 C23 88.3(4) 1_655 . . .
C32 Cd1 O1 C23 78.0(4) 1_655 . . .
O1 C23 O2 Cd1 6.3(7) . . . .
C24 C23 O2 Cd1 -170.6(6) . . . .
O1 Cd1 O2 C23 -3.5(4) . . . .
N1 Cd1 O2 C23 93.4(4) . . . .
N3 Cd1 O2 C23 -14.5(7) . . . .
O4 Cd1 O2 C23 -163.0(4) 1_655 . . .
O3 Cd1 O2 C23 -108.0(4) 1_655 . . .
C32 Cd1 O2 C23 -134.9(4) 1_655 . . .
O4 C32 O3 Cd1 9.5(6) . . . 1_455
C31 C32 O3 Cd1 -169.8(5) . . . 1_455
O3 C32 O4 Cd1 -10.1(6) . . . 1_455
C31 C32 O4 Cd1 169.2(5) . . . 1_455
