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#$Date: 2023-02-08 11:54:09 +0200 (Wed, 08 Feb 2023) $
#$Revision: 280818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106717.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_8106717
loop_
_publ_author_name
'Xu, Chunying'
'Chu, Wenjuan'
'Cui, Lu'
'Li, Minghui'
_publ_section_title
;
 Crystal structure of
 poly[(μ2-1,4-bis((2-ethyl-1H-benzo[d]imidazol-1-yl)methyl)benzene-κ2
 N:N&#x2032;)(\m2-isophthalato-\k4
 O,O′:O′′,O′′′)cadmium(II)],
 C34H30N4O4Cd
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              909
_journal_page_last               911
_journal_paper_doi               10.1515/ncrs-2017-0076
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C34 H30 Cd N4 O4'
_chemical_formula_sum            'C34 H30 Cd N4 O4'
_chemical_formula_weight         671.02
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.32(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.382(2)
_cell_length_b                   18.102(4)
_cell_length_c                   18.449(5)
_cell_measurement_reflns_used    6657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0986
_cell_measurement_theta_min      2.2402
_cell_volume                     2897.3(13)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19414
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.8962
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0540
_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)+(0.0408P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4204
_reflns_number_total             5093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0076_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        2897.3(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106717
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.1617(7) 0.3079(3) 0.1312(4) 0.0650(17) Uani 1 1 d . . .
H1A H 0.2609 0.3314 0.1606 0.097 Uiso 1 1 calc R . .
H1B H 0.1162 0.3096 0.0697 0.097 Uiso 1 1 calc R . .
H1C H 0.1735 0.2573 0.1496 0.097 Uiso 1 1 calc R . .
C2 C 0.0594(6) 0.3475(3) 0.1525(3) 0.0534(15) Uani 1 1 d . . .
H2A H 0.0472 0.3984 0.1332 0.064 Uiso 1 1 calc R . .
H2B H -0.0417 0.3246 0.1209 0.064 Uiso 1 1 calc R . .
C3 C 0.1205(5) 0.3468(3) 0.2467(3) 0.0378(12) Uani 1 1 d . . .
C4 C 0.1786(5) 0.3157(3) 0.3748(3) 0.0335(11) Uani 1 1 d . . .
C5 C 0.1963(6) 0.2834(3) 0.4482(3) 0.0447(13) Uani 1 1 d . . .
H5 H 0.1376 0.2426 0.4432 0.054 Uiso 1 1 calc R . .
C6 C 0.3012(6) 0.3128(4) 0.5277(4) 0.0586(17) Uani 1 1 d . . .
H6 H 0.3162 0.2905 0.5772 0.070 Uiso 1 1 calc R . .
C7 C 0.3859(7) 0.3753(4) 0.5363(4) 0.0674(18) Uani 1 1 d . . .
H7 H 0.4565 0.3942 0.5912 0.081 Uiso 1 1 calc R . .
C8 C 0.3670(6) 0.4091(3) 0.4653(4) 0.0638(18) Uani 1 1 d . . .
H8 H 0.4222 0.4515 0.4705 0.077 Uiso 1 1 calc R . .
C9 C 0.2626(5) 0.3783(3) 0.3848(3) 0.0415(13) Uani 1 1 d . . .
C10 C 0.2783(6) 0.4627(3) 0.2816(4) 0.0562(16) Uani 1 1 d . . .
H10A H 0.2990 0.5012 0.3233 0.067 Uiso 1 1 calc R . .
H10B H 0.1975 0.4804 0.2248 0.067 Uiso 1 1 calc R . .
C11 C 0.4218(5) 0.4501(3) 0.2817(3) 0.0394(12) Uani 1 1 d . . .
C12 C 0.4418(6) 0.4907(3) 0.2261(3) 0.0445(13) Uani 1 1 d . . .
H12 H 0.3662 0.5242 0.1887 0.053 Uiso 1 1 calc R . .
C13 C 0.5734(6) 0.4826(3) 0.2249(3) 0.0490(14) Uani 1 1 d . . .
H13 H 0.5845 0.5107 0.1865 0.059 Uiso 1 1 calc R . .
C14 C 0.6871(5) 0.4340(2) 0.2790(3) 0.0329(11) Uani 1 1 d . . .
C15 C 0.6666(6) 0.3932(3) 0.3346(4) 0.0555(16) Uani 1 1 d . . .
H15 H 0.7423 0.3598 0.3721 0.067 Uiso 1 1 calc R . .
C16 C 0.5356(6) 0.4009(3) 0.3357(4) 0.0640(18) Uani 1 1 d . . .
H16 H 0.5240 0.3723 0.3736 0.077 Uiso 1 1 calc R . .
C17 C 0.8295(6) 0.4221(3) 0.2777(3) 0.0423(13) Uani 1 1 d . . .
H17A H 0.9147 0.4100 0.3359 0.051 Uiso 1 1 calc R . .
H17B H 0.8125 0.3800 0.2409 0.051 Uiso 1 1 calc R . .
C18 C 0.9354(7) 0.5838(4) 0.4133(4) 0.076(2) Uani 1 1 d . . .
H18A H 0.8998 0.6310 0.3852 0.115 Uiso 1 1 calc R . .
H18B H 0.9910 0.5904 0.4750 0.115 Uiso 1 1 calc R . .
H18C H 0.8486 0.5520 0.3947 0.115 Uiso 1 1 calc R . .
C19 C 1.0399(6) 0.5497(3) 0.3898(3) 0.0500(14) Uani 1 1 d . . .
H19A H 1.1323 0.5796 0.4141 0.060 Uiso 1 1 calc R . .
H19B H 1.0707 0.5011 0.4158 0.060 Uiso 1 1 calc R . .
C20 C 0.9673(5) 0.5427(3) 0.2942(3) 0.0353(12) Uani 1 1 d . . .
C21 C 0.8287(5) 0.4959(3) 0.1618(3) 0.0353(11) Uani 1 1 d . . .
C22 C 0.7331(6) 0.4546(3) 0.0871(4) 0.0480(14) Uani 1 1 d . . .
H22 H 0.6818 0.4127 0.0875 0.058 Uiso 1 1 calc R . .
C23 C 0.7193(7) 0.4795(3) 0.0133(4) 0.0648(18) Uani 1 1 d . . .
H23 H 0.6551 0.4542 -0.0384 0.078 Uiso 1 1 calc R . .
C24 C 0.7980(8) 0.5412(3) 0.0132(4) 0.0698(19) Uani 1 1 d . . .
H24 H 0.7876 0.5553 -0.0382 0.084 Uiso 1 1 calc R . .
C25 C 0.8912(6) 0.5822(3) 0.0870(3) 0.0507(14) Uani 1 1 d . . .
H25 H 0.9439 0.6235 0.0864 0.061 Uiso 1 1 calc R . .
C26 C 0.9033(5) 0.5594(3) 0.1623(3) 0.0335(11) Uani 1 1 d . . .
C27 C -0.2840(6) 0.2519(3) 0.0628(3) 0.0380(12) Uani 1 1 d . . .
C28 C -0.3656(5) 0.2783(2) -0.0296(3) 0.0301(11) Uani 1 1 d . . .
C29 C -0.5148(5) 0.3051(3) -0.0733(3) 0.0367(12) Uani 1 1 d . . .
H29 H -0.5673 0.3073 -0.0456 0.044 Uiso 1 1 calc R . .
C30 C -0.5852(5) 0.3285(3) -0.1577(3) 0.0427(13) Uani 1 1 d . . .
H30 H -0.6874 0.3439 -0.1880 0.051 Uiso 1 1 calc R . .
C31 C -0.5062(5) 0.3294(3) -0.1979(3) 0.0367(12) Uani 1 1 d . . .
H31 H -0.5548 0.3464 -0.2547 0.044 Uiso 1 1 calc R . .
C32 C -0.3553(5) 0.3053(2) -0.1548(3) 0.0280(10) Uani 1 1 d . . .
C33 C -0.2876(5) 0.2781(2) -0.0711(3) 0.0293(11) Uani 1 1 d . . .
H33 H -0.1878 0.2595 -0.0423 0.035 Uiso 1 1 calc R . .
C34 C -0.2667(5) 0.3080(3) -0.1971(3) 0.0312(11) Uani 1 1 d . . .
Cd1 Cd -0.10382(4) 0.20340(2) 0.22815(2) 0.03267(13) Uani 1 1 d . . .
N1 N 0.0884(4) 0.2963(2) 0.2870(2) 0.0347(9) Uani 1 1 d . . .
N2 N 0.2222(4) 0.3975(2) 0.3024(3) 0.0435(11) Uani 1 1 d . . .
N3 N 0.8729(4) 0.4857(2) 0.2467(3) 0.0365(10) Uani 1 1 d . . .
N4 N 0.9871(4) 0.5892(2) 0.2456(2) 0.0336(9) Uani 1 1 d . . .
O1 O -0.1798(4) 0.2045(2) 0.0872(2) 0.0553(10) Uani 1 1 d . . .
O2 O -0.3144(4) 0.27960(19) 0.1131(2) 0.0438(9) Uani 1 1 d . . .
O3 O -0.3105(4) 0.3493(2) -0.2605(2) 0.0449(9) Uani 1 1 d . . .
O4 O -0.1471(4) 0.26831(19) -0.1661(2) 0.0412(9) 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 . .
C3 C2 C1 113.1(4) . .
C3 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
C3 C2 H2B 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
N1 C3 N2 112.0(4) . .
N1 C3 C2 125.6(5) . .
N2 C3 C2 122.4(5) . .
C9 C4 N1 109.5(4) . .
C9 C4 C5 118.6(5) . .
N1 C4 C5 132.0(5) . .
C6 C5 C4 118.9(5) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 C7 121.4(6) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C8 C7 C6 120.7(6) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 117.7(5) . .
C7 C8 H8 121.1 . .
C9 C8 H8 121.1 . .
C4 C9 N2 105.8(4) . .
C4 C9 C8 122.6(5) . .
N2 C9 C8 131.6(5) . .
N2 C10 C11 114.6(4) . .
N2 C10 H10A 108.6 . .
C11 C10 H10A 108.6 . .
N2 C10 H10B 108.6 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
C12 C11 C16 117.8(5) . .
C12 C11 C10 118.4(5) . .
C16 C11 C10 123.7(5) . .
C11 C12 C13 120.8(5) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 121.3(5) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C15 117.8(4) . .
C13 C14 C17 122.8(4) . .
C15 C14 C17 119.4(4) . .
C14 C15 C16 121.0(5) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C11 C16 C15 121.2(5) . .
C11 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
N3 C17 C14 114.1(4) . .
N3 C17 H17A 108.7 . .
C14 C17 H17A 108.7 . .
N3 C17 H17B 108.7 . .
C14 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C18 113.5(5) . .
C20 C19 H19A 108.9 . .
C18 C19 H19A 108.9 . .
C20 C19 H19B 108.9 . .
C18 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
N4 C20 N3 111.8(4) . .
N4 C20 C19 125.4(5) . .
N3 C20 C19 122.8(4) . .
N3 C21 C26 105.6(4) . .
N3 C21 C22 131.5(5) . .
C26 C21 C22 122.9(5) . .
C23 C22 C21 116.0(5) . .
C23 C22 H22 122.0 . .
C21 C22 H22 122.0 . .
C22 C23 C24 121.9(5) . .
C22 C23 H23 119.0 . .
C24 C23 H23 119.0 . .
C25 C24 C23 121.9(6) . .
C25 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
C26 C25 C24 117.2(5) . .
C26 C25 H25 121.4 . .
C24 C25 H25 121.4 . .
C21 C26 N4 109.6(4) . .
C21 C26 C25 119.9(5) . .
N4 C26 C25 130.4(4) . .
O2 C27 O1 122.2(5) . .
O2 C27 C28 120.2(5) . .
O1 C27 C28 117.5(4) . .
O2 C27 Cd1 65.7(3) . .
O1 C27 Cd1 56.4(2) . .
C28 C27 Cd1 172.4(3) . .
C33 C28 C29 119.1(4) . .
C33 C28 C27 119.2(4) . .
C29 C28 C27 121.6(4) . .
C28 C29 C30 119.8(4) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C31 C30 C29 120.7(4) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 120.6(4) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C33 C32 C31 118.3(4) . .
C33 C32 C34 120.6(4) . .
C31 C32 C34 121.1(4) . .
C32 C33 C28 121.3(4) . .
C32 C33 H33 119.3 . .
C28 C33 H33 119.3 . .
O3 C34 O4 121.7(4) . .
O3 C34 C32 119.8(4) . .
O4 C34 C32 118.5(4) . .
O3 C34 Cd1 64.9(2) . 4_565
O4 C34 Cd1 57.1(2) . 4_565
C32 C34 Cd1 173.8(3) . 4_565
O1 Cd1 O4 150.39(13) . 4_566
O1 Cd1 N4 93.45(13) . 2_645
O4 Cd1 N4 110.37(13) 4_566 2_645
O1 Cd1 N1 101.20(14) . .
O4 Cd1 N1 87.76(12) 4_566 .
N4 Cd1 N1 109.05(13) 2_645 .
O1 Cd1 O3 109.35(13) . 4_566
O4 Cd1 O3 54.90(11) 4_566 4_566
N4 Cd1 O3 90.98(13) 2_645 4_566
N1 Cd1 O3 142.28(12) . 4_566
O1 Cd1 O2 54.72(12) . .
O4 Cd1 O2 96.44(11) 4_566 .
N4 Cd1 O2 142.72(12) 2_645 .
N1 Cd1 O2 97.05(12) . .
O3 Cd1 O2 83.55(11) 4_566 .
O1 Cd1 C27 27.49(13) . .
O4 Cd1 C27 123.46(14) 4_566 .
N4 Cd1 C27 119.04(15) 2_645 .
N1 Cd1 C27 99.97(14) . .
O3 Cd1 C27 97.28(13) 4_566 .
O2 Cd1 C27 27.24(12) . .
O1 Cd1 C34 131.50(14) . 4_566
O4 Cd1 C34 27.70(12) 4_566 4_566
N4 Cd1 C34 103.14(13) 2_645 4_566
N1 Cd1 C34 115.12(14) . 4_566
O3 Cd1 C34 27.27(12) 4_566 4_566
O2 Cd1 C34 88.53(12) . 4_566
C27 Cd1 C34 111.09(14) . 4_566
C3 N1 C4 105.1(4) . .
C3 N1 Cd1 129.7(3) . .
C4 N1 Cd1 124.6(3) . .
C3 N2 C9 107.7(4) . .
C3 N2 C10 127.6(5) . .
C9 N2 C10 124.7(5) . .
C20 N3 C21 107.6(4) . .
C20 N3 C17 127.8(4) . .
C21 N3 C17 124.5(4) . .
C20 N4 C26 105.4(4) . .
C20 N4 Cd1 133.3(3) . 2_655
C26 N4 Cd1 121.0(3) . 2_655
C27 O1 Cd1 96.1(3) . .
C27 O2 Cd1 87.0(3) . .
C34 O3 Cd1 87.8(3) . 4_565
C34 O4 Cd1 95.2(3) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.503(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.488(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N1 1.330(6) .
C3 N2 1.350(6) .
C4 C9 1.380(6) .
C4 N1 1.399(6) .
C4 C5 1.392(6) .
C5 C6 1.366(7) .
C5 H5 0.9300 .
C6 C7 1.387(8) .
C6 H6 0.9300 .
C7 C8 1.359(8) .
C7 H7 0.9300 .
C8 C9 1.386(7) .
C8 H8 0.9300 .
C9 N2 1.382(6) .
C10 N2 1.457(6) .
C10 C11 1.505(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.368(6) .
C11 C16 1.374(7) .
C12 C13 1.386(7) .
C12 H12 0.9300 .
C13 C14 1.367(6) .
C13 H13 0.9300 .
C14 C15 1.372(6) .
C14 C17 1.507(6) .
C15 C16 1.379(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 N3 1.463(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.505(7) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.494(7) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N4 1.325(6) .
C20 N3 1.361(6) .
C21 N3 1.381(6) .
C21 C26 1.384(6) .
C21 C22 1.393(7) .
C22 C23 1.364(7) .
C22 H22 0.9300 .
C23 C24 1.385(8) .
C23 H23 0.9300 .
C24 C25 1.376(7) .
C24 H24 0.9300 .
C25 C26 1.387(6) .
C25 H25 0.9300 .
C26 N4 1.394(6) .
C27 O2 1.239(5) .
C27 O1 1.255(6) .
C27 C28 1.505(6) .
C27 Cd1 2.703(5) .
C28 C33 1.387(6) .
C28 C29 1.383(6) .
C29 C30 1.375(6) .
C29 H29 0.9300 .
C30 C31 1.375(6) .
C30 H30 0.9300 .
C31 C32 1.381(6) .
C31 H31 0.9300 .
C32 C33 1.388(6) .
C32 C34 1.499(6) .
C33 H33 0.9300 .
C34 O3 1.244(5) .
C34 O4 1.267(5) .
C34 Cd1 2.714(5) 4_565
Cd1 O1 2.265(3) .
Cd1 O4 2.287(3) 4_566
Cd1 N4 2.309(4) 2_645
Cd1 N1 2.369(4) .
Cd1 O3 2.459(3) 4_566
Cd1 O2 2.468(3) .
Cd1 C34 2.714(5) 4_566
N4 Cd1 2.309(4) 2_655
O3 Cd1 2.459(3) 4_565
O4 Cd1 2.287(3) 4_565
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
C1 C2 C3 N1 -91.5(6) . . . .
C1 C2 C3 N2 85.8(7) . . . .
C9 C4 C5 C6 -3.1(8) . . . .
N1 C4 C5 C6 176.3(5) . . . .
C4 C5 C6 C7 2.3(9) . . . .
C5 C6 C7 C8 -0.2(10) . . . .
C6 C7 C8 C9 -1.1(10) . . . .
N1 C4 C9 N2 0.5(5) . . . .
C5 C4 C9 N2 180.0(4) . . . .
N1 C4 C9 C8 -177.6(5) . . . .
C5 C4 C9 C8 1.9(8) . . . .
C7 C8 C9 C4 0.2(9) . . . .
C7 C8 C9 N2 -177.3(6) . . . .
N2 C10 C11 C12 148.5(5) . . . .
N2 C10 C11 C16 -32.6(8) . . . .
C16 C11 C12 C13 -0.4(8) . . . .
C10 C11 C12 C13 178.6(5) . . . .
C11 C12 C13 C14 -0.1(9) . . . .
C12 C13 C14 C15 0.2(8) . . . .
C12 C13 C14 C17 178.2(5) . . . .
C13 C14 C15 C16 0.1(9) . . . .
C17 C14 C15 C16 -178.0(5) . . . .
C12 C11 C16 C15 0.7(9) . . . .
C10 C11 C16 C15 -178.2(6) . . . .
C14 C15 C16 C11 -0.5(10) . . . .
C13 C14 C17 N3 26.7(7) . . . .
C15 C14 C17 N3 -155.4(5) . . . .
C18 C19 C20 N4 98.3(6) . . . .
C18 C19 C20 N3 -82.8(6) . . . .
N3 C21 C22 C23 -177.3(5) . . . .
C26 C21 C22 C23 1.5(8) . . . .
C21 C22 C23 C24 1.2(9) . . . .
C22 C23 C24 C25 -1.9(11) . . . .
C23 C24 C25 C26 -0.2(10) . . . .
N3 C21 C26 N4 -2.3(5) . . . .
C22 C21 C26 N4 178.6(4) . . . .
N3 C21 C26 C25 175.5(4) . . . .
C22 C21 C26 C25 -3.6(8) . . . .
C24 C25 C26 C21 2.8(8) . . . .
C24 C25 C26 N4 -179.9(5) . . . .
O2 C27 C28 C33 147.3(5) . . . .
O1 C27 C28 C33 -28.8(7) . . . .
O2 C27 C28 C29 -30.3(7) . . . .
O1 C27 C28 C29 153.5(5) . . . .
C33 C28 C29 C30 2.4(7) . . . .
C27 C28 C29 C30 -179.9(5) . . . .
C28 C29 C30 C31 -3.6(8) . . . .
C29 C30 C31 C32 1.4(8) . . . .
C30 C31 C32 C33 2.0(7) . . . .
C30 C31 C32 C34 -178.3(5) . . . .
C31 C32 C33 C28 -3.1(7) . . . .
C34 C32 C33 C28 177.2(4) . . . .
C29 C28 C33 C32 0.9(7) . . . .
C27 C28 C33 C32 -176.8(4) . . . .
C33 C32 C34 O3 -160.7(4) . . . .
C31 C32 C34 O3 19.6(7) . . . .
C33 C32 C34 O4 18.3(6) . . . .
C31 C32 C34 O4 -161.4(4) . . . .
O2 C27 Cd1 O1 178.8(5) . . . .
O2 C27 Cd1 O4 7.9(3) . . . 4_566
O1 C27 Cd1 O4 -170.9(3) . . . 4_566
O2 C27 Cd1 N4 155.5(3) . . . 2_645
O1 C27 Cd1 N4 -23.3(4) . . . 2_645
O2 C27 Cd1 N1 -86.0(3) . . . .
O1 C27 Cd1 N1 95.1(3) . . . .
O2 C27 Cd1 O3 60.3(3) . . . 4_566
O1 C27 Cd1 O3 -118.5(3) . . . 4_566
O1 C27 Cd1 O2 -178.8(5) . . . .
O2 C27 Cd1 C34 36.0(3) . . . 4_566
O1 C27 Cd1 C34 -142.9(3) . . . 4_566
N2 C3 N1 C4 -1.2(5) . . . .
C2 C3 N1 C4 176.4(4) . . . .
N2 C3 N1 Cd1 170.1(3) . . . .
C2 C3 N1 Cd1 -12.4(7) . . . .
C9 C4 N1 C3 0.4(5) . . . .
C5 C4 N1 C3 -179.0(5) . . . .
C9 C4 N1 Cd1 -171.4(3) . . . .
C5 C4 N1 Cd1 9.2(7) . . . .
O1 Cd1 N1 C3 13.3(4) . . . .
O4 Cd1 N1 C3 -138.2(4) 4_566 . . .
N4 Cd1 N1 C3 111.0(4) 2_645 . . .
O3 Cd1 N1 C3 -130.6(4) 4_566 . . .
O2 Cd1 N1 C3 -42.0(4) . . . .
C27 Cd1 N1 C3 -14.6(4) . . . .
C34 Cd1 N1 C3 -133.7(4) 4_566 . . .
O1 Cd1 N1 C4 -177.0(3) . . . .
O4 Cd1 N1 C4 31.5(3) 4_566 . . .
N4 Cd1 N1 C4 -79.3(4) 2_645 . . .
O3 Cd1 N1 C4 39.1(4) 4_566 . . .
O2 Cd1 N1 C4 127.7(3) . . . .
C27 Cd1 N1 C4 155.1(3) . . . .
C34 Cd1 N1 C4 36.0(4) 4_566 . . .
N1 C3 N2 C9 1.5(6) . . . .
C2 C3 N2 C9 -176.1(4) . . . .
N1 C3 N2 C10 -176.7(4) . . . .
C2 C3 N2 C10 5.6(8) . . . .
C4 C9 N2 C3 -1.2(5) . . . .
C8 C9 N2 C3 176.7(6) . . . .
C4 C9 N2 C10 177.1(4) . . . .
C8 C9 N2 C10 -5.0(9) . . . .
C11 C10 N2 C3 -90.4(6) . . . .
C11 C10 N2 C9 91.6(6) . . . .
N4 C20 N3 C21 0.0(5) . . . .
C19 C20 N3 C21 -179.1(4) . . . .
N4 C20 N3 C17 177.1(4) . . . .
C19 C20 N3 C17 -2.0(7) . . . .
C26 C21 N3 C20 1.5(5) . . . .
C22 C21 N3 C20 -179.6(5) . . . .
C26 C21 N3 C17 -175.8(4) . . . .
C22 C21 N3 C17 3.2(8) . . . .
C14 C17 N3 C20 89.6(6) . . . .
C14 C17 N3 C21 -93.7(5) . . . .
N3 C20 N4 C26 -1.4(5) . . . .
C19 C20 N4 C26 177.6(4) . . . .
N3 C20 N4 Cd1 172.0(3) . . . 2_655
C19 C20 N4 Cd1 -9.0(7) . . . 2_655
C21 C26 N4 C20 2.3(5) . . . .
C25 C26 N4 C20 -175.3(5) . . . .
C21 C26 N4 Cd1 -172.1(3) . . . 2_655
C25 C26 N4 Cd1 10.3(7) . . . 2_655
O2 C27 O1 Cd1 -1.3(6) . . . .
C28 C27 O1 Cd1 174.8(4) . . . .
O4 Cd1 O1 C27 15.4(5) 4_566 . . .
N4 Cd1 O1 C27 159.7(3) 2_645 . . .
N1 Cd1 O1 C27 -90.1(3) . . . .
O3 Cd1 O1 C27 67.4(3) 4_566 . . .
O2 Cd1 O1 C27 0.7(3) . . . .
C34 Cd1 O1 C27 48.7(4) 4_566 . . .
O1 C27 O2 Cd1 1.1(5) . . . .
C28 C27 O2 Cd1 -174.8(4) . . . .
O1 Cd1 O2 C27 -0.7(3) . . . .
O4 Cd1 O2 C27 -173.4(3) 4_566 . . .
N4 Cd1 O2 C27 -36.8(4) 2_645 . . .
N1 Cd1 O2 C27 98.1(3) . . . .
O3 Cd1 O2 C27 -119.9(3) 4_566 . . .
C34 Cd1 O2 C27 -146.8(3) 4_566 . . .
O4 C34 O3 Cd1 5.5(4) . . . 4_565
C32 C34 O3 Cd1 -175.4(4) . . . 4_565
O3 C34 O4 Cd1 -6.0(5) . . . 4_565
C32 C34 O4 Cd1 175.0(3) . . . 4_565
