#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:17:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/54/7235461.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_7235461
loop_
_publ_author_name
'Zhu, Xiaofei'
'Wang, Ning'
'Xie, Xiaoyan'
'Hou, Ruibin'
'Zhou, Defeng'
'Li, Yafeng'
'Hu, Jun'
'Li, Xinyuan'
'Liu, He'
'Nie, Wang'
_publ_section_title
;
 A series of interdigitated Cd(ii) coordination polymers based on
 4,6-dibenzoylisophthalic acid and flexible triazole ligands
;
_journal_issue                   30
_journal_name_full               'RSC Adv.'
_journal_page_first              15816
_journal_paper_doi               10.1039/C4RA00246F
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C38 H32 Cd N4 O6'
_chemical_formula_sum            'C38 H32 Cd N4 O6'
_chemical_formula_weight         753.08
_chemical_melting_point          ?
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.816(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.430(5)
_cell_length_b                   20.209(8)
_cell_length_c                   16.880(7)
_cell_measurement_reflns_used    7371
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5243
_cell_measurement_theta_min      2.0155
_cell_volume                     3440(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26547
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2400
_exptl_crystal_size_min          0.2300
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7803
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0583
_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)+(0.0658P)²+1.8678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                6532
_reflns_number_total             7803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00246f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7235461
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
Cd1 Cd 0.81240(3) 0.556469(15) 0.445483(18) 0.02810(12) Uani 1 1 d .
C1 C 0.5646(4) 0.6103(2) 0.4156(3) 0.0337(10) Uani 1 1 d .
C2 C 0.1162(4) 0.5950(2) 0.4692(3) 0.0288(9) Uani 1 1 d .
C3 C 0.4310(4) 0.6407(2) 0.4080(3) 0.0337(10) Uani 1 1 d .
C4 C 0.3402(4) 0.6083(2) 0.4426(3) 0.0321(9) Uani 1 1 d .
H4 H 0.3633 0.5678 0.4685 0.038 Uiso 1 1 calc R
C5 C 0.2165(4) 0.6350(2) 0.4391(3) 0.0280(9) Uani 1 1 d .
C6 C 0.1833(4) 0.6962(2) 0.4021(3) 0.0324(10) Uani 1 1 d .
C7 C 0.2736(4) 0.7292(2) 0.3683(3) 0.0353(10) Uani 1 1 d .
H7 H 0.2509 0.7702 0.3437 0.042 Uiso 1 1 calc R
C8 C 0.3967(4) 0.7022(2) 0.3705(3) 0.0348(10) Uani 1 1 d .
C9 C 0.0543(4) 0.7306(2) 0.4024(3) 0.0381(11) Uani 1 1 d .
C10 C 0.0333(5) 0.7471(2) 0.4846(3) 0.0395(11) Uani 1 1 d .
C11 C 0.1387(6) 0.7564(3) 0.5531(4) 0.0545(14) Uani 1 1 d .
H11 H 0.2251 0.7511 0.5485 0.065 Uiso 1 1 calc R
C12 C 0.1167(8) 0.7733(3) 0.6281(4) 0.078(2) Uani 1 1 d .
H12 H 0.1881 0.7808 0.6731 0.094 Uiso 1 1 calc R
C13 C -0.0107(9) 0.7790(3) 0.6358(5) 0.078(2) Uani 1 1 d .
H13 H -0.0257 0.7893 0.6864 0.094 Uiso 1 1 calc R
C14 C -0.1156(8) 0.7695(3) 0.5692(5) 0.077(2) Uani 1 1 d .
H14 H -0.2015 0.7737 0.5749 0.093 Uiso 1 1 calc R
C15 C -0.0961(5) 0.7537(3) 0.4931(4) 0.0540(15) Uani 1 1 d .
H15 H -0.1683 0.7475 0.4482 0.065 Uiso 1 1 calc R
C16 C 0.4858(5) 0.7452(2) 0.3336(3) 0.0418(11) Uani 1 1 d .
C17 C 0.5076(5) 0.7283(3) 0.2514(3) 0.0461(12) Uani 1 1 d .
C18 C 0.5395(7) 0.7807(4) 0.2058(4) 0.075(2) Uani 1 1 d .
H18 H 0.5507 0.8233 0.2273 0.090 Uiso 1 1 calc R
C19 C 0.5542(9) 0.7677(5) 0.1272(5) 0.102(3) Uani 1 1 d U
H19 H 0.5746 0.8023 0.0962 0.122 Uiso 1 1 calc R
C20 C 0.5394(7) 0.7063(6) 0.0953(5) 0.103(3) Uani 1 1 d .
H20 H 0.5481 0.6990 0.0426 0.123 Uiso 1 1 calc R
C21 C 0.5113(7) 0.6541(4) 0.1412(5) 0.089(3) Uani 1 1 d .
H21 H 0.5045 0.6114 0.1200 0.107 Uiso 1 1 calc R
C22 C 0.4931(6) 0.6650(3) 0.2188(4) 0.0623(16) Uani 1 1 d .
H22 H 0.4714 0.6300 0.2487 0.075 Uiso 1 1 calc R
C23 C 0.6951(6) 0.4681(3) 0.2844(3) 0.0544(15) Uani 1 1 d .
H23 H 0.6474 0.4511 0.3194 0.065 Uiso 1 1 calc R
C24 C 0.6745(6) 0.4404(3) 0.2072(3) 0.0531(14) Uani 1 1 d .
H24 H 0.6137 0.4062 0.1907 0.064 Uiso 1 1 calc R
C25 C 0.7464(5) 0.4647(2) 0.1548(3) 0.0402(11) Uani 1 1 d .
C26 C 0.8338(5) 0.5161(3) 0.1829(3) 0.0465(12) Uani 1 1 d .
H26 H 0.8845 0.5334 0.1498 0.056 Uiso 1 1 calc R
C27 C 0.8453(5) 0.5416(3) 0.2600(3) 0.0424(11) Uani 1 1 d .
H27 H 0.9021 0.5773 0.2768 0.051 Uiso 1 1 calc R
C28 C 0.7314(6) 0.4342(3) 0.0706(3) 0.0507(13) Uani 1 1 d .
H28A H 0.7843 0.3942 0.0759 0.061 Uiso 1 1 calc R
H28B H 0.6394 0.4221 0.0476 0.061 Uiso 1 1 calc R
C29 C 0.7985(6) 0.4490(2) 0.9422(3) 0.0461(13) Uani 1 1 d .
H29A H 0.7164 0.4312 0.9081 0.055 Uiso 1 1 calc R
H29B H 0.8606 0.4128 0.9584 0.055 Uiso 1 1 calc R
C30 C 0.8549(5) 0.4995(2) 0.8942(3) 0.0434(12) Uani 1 1 d .
H30A H 0.9424 0.5126 0.9260 0.052 Uiso 1 1 calc R
H30B H 0.8646 0.4792 0.8439 0.052 Uiso 1 1 calc R
C31 C 0.7434(6) 0.5856(3) 0.9486(3) 0.0540(14) Uani 1 1 d .
H31A H 0.6841 0.6232 0.9344 0.065 Uiso 1 1 calc R
H31B H 0.8253 0.6009 0.9854 0.065 Uiso 1 1 calc R
C32 C 0.6811(6) 0.5341(3) 0.9908(3) 0.0511(13) Uani 1 1 d .
H32A H 0.6596 0.5531 1.0386 0.061 Uiso 1 1 calc R
H32B H 0.5998 0.5181 0.9540 0.061 Uiso 1 1 calc R
C33 C 0.8364(7) 0.6086(3) 0.8358(3) 0.0579(15) Uani 1 1 d U
H33A H 0.9274 0.6133 0.8680 0.069 Uiso 1 1 calc R
H33B H 0.7922 0.6506 0.8373 0.069 Uiso 1 1 calc R
C34 C 0.7261(6) 0.5550(2) 0.6146(3) 0.0455(12) Uani 1 1 d .
H34 H 0.6517 0.5355 0.5800 0.055 Uiso 1 1 calc R
C35 C 0.7285(6) 0.5634(3) 0.6959(3) 0.0512(14) Uani 1 1 d .
H35 H 0.6576 0.5490 0.7154 0.061 Uiso 1 1 calc R
C36 C 0.8366(6) 0.5935(2) 0.7485(3) 0.0445(12) Uani 1 1 d .
C37 C 0.9383(5) 0.6129(3) 0.7159(3) 0.0463(12) Uani 1 1 d .
H37 H 1.0123 0.6337 0.7490 0.056 Uiso 1 1 calc R
C38 C 0.9316(5) 0.6017(3) 0.6346(3) 0.0457(12) Uani 1 1 d .
H38 H 1.0032 0.6144 0.6146 0.055 Uiso 1 1 calc R
N1 N 0.7790(4) 0.5177(2) 0.3117(2) 0.0387(9) Uani 1 1 d .
N2 N 0.7733(4) 0.4800(2) 1.0153(2) 0.0381(9) Uani 1 1 d U
N3 N 0.7714(5) 0.5584(2) 0.8738(2) 0.0451(10) Uani 1 1 d .
N4 N 0.8269(4) 0.57356(19) 0.5828(2) 0.0387(9) Uani 1 1 d .
O1 O 0.6589(3) 0.64728(17) 0.4101(2) 0.0477(9) Uani 1 1 d .
O2 O 0.5772(3) 0.54864(15) 0.4280(2) 0.0386(8) Uani 1 1 d .
O3 O 0.1564(4) 0.55397(15) 0.5251(2) 0.0425(8) Uani 1 1 d .
O4 O -0.0036(3) 0.60684(16) 0.4335(2) 0.0387(7) Uani 1 1 d .
O5 O -0.0211(4) 0.7487(2) 0.3393(2) 0.0599(11) Uani 1 1 d .
O6 O 0.5241(4) 0.79717(19) 0.3677(3) 0.0664(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'
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'
N N 0.0061 0.0033 '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
O4 Cd1 O3 112.76(12) 1_655 3_666
O4 Cd1 N4 100.73(13) 1_655 .
O3 Cd1 N4 87.65(13) 3_666 .
O4 Cd1 N1 89.10(13) 1_655 .
O3 Cd1 N1 81.95(14) 3_666 .
N4 Cd1 N1 167.86(14) . .
O4 Cd1 O2 153.71(11) 1_655 .
O3 Cd1 O2 92.66(11) 3_666 .
N4 Cd1 O2 86.32(13) . .
N1 Cd1 O2 87.93(13) . .
O4 Cd1 O1 99.38(11) 1_655 .
O3 Cd1 O1 147.62(12) 3_666 .
N4 Cd1 O1 90.21(14) . .
N1 Cd1 O1 95.22(14) . .
O2 Cd1 O1 54.96(11) . .
O4 Cd1 C1 126.76(13) 1_655 .
O3 Cd1 C1 120.22(13) 3_666 .
N4 Cd1 C1 86.65(14) . .
N1 Cd1 C1 93.17(14) . .
O2 Cd1 C1 27.59(12) . .
O1 Cd1 C1 27.43(12) . .
O1 C1 O2 123.2(4) . .
O1 C1 C3 118.5(4) . .
O2 C1 C3 118.3(4) . .
O1 C1 Cd1 61.9(2) . .
O2 C1 Cd1 61.5(2) . .
C3 C1 Cd1 174.4(3) . .
O3 C2 O4 126.0(4) . .
O3 C2 C5 118.9(4) . .
O4 C2 C5 115.1(4) . .
C4 C3 C8 118.9(4) . .
C4 C3 C1 119.1(4) . .
C8 C3 C1 121.9(4) . .
C5 C4 C3 121.6(4) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 119.2(4) . .
C4 C5 C2 119.7(4) . .
C6 C5 C2 120.9(4) . .
C7 C6 C5 119.6(4) . .
C7 C6 C9 118.4(4) . .
C5 C6 C9 121.8(4) . .
C8 C7 C6 121.4(4) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C7 C8 C3 119.3(4) . .
C7 C8 C16 115.1(4) . .
C3 C8 C16 125.6(4) . .
O5 C9 C10 122.3(4) . .
O5 C9 C6 121.0(4) . .
C10 C9 C6 116.5(4) . .
C11 C10 C15 118.8(5) . .
C11 C10 C9 121.9(4) . .
C15 C10 C9 119.3(5) . .
C10 C11 C12 120.8(6) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C13 C12 C11 119.8(7) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C14 C13 C12 120.0(6) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 121.2(6) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C14 C15 C10 119.3(6) . .
C14 C15 H15 120.3 . .
C10 C15 H15 120.3 . .
O6 C16 C17 121.7(4) . .
O6 C16 C8 117.5(4) . .
C17 C16 C8 120.1(4) . .
C22 C17 C18 119.8(6) . .
C22 C17 C16 123.4(5) . .
C18 C17 C16 116.7(5) . .
C19 C18 C17 118.6(7) . .
C19 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
C20 C19 C18 121.6(8) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C19 C20 C21 119.9(7) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C20 C21 C22 120.5(8) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C17 C22 C21 119.6(6) . .
C17 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
N1 C23 C24 124.0(4) . .
N1 C23 H23 118.0 . .
C24 C23 H23 118.0 . .
C23 C24 C25 118.5(5) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
C26 C25 C24 117.7(5) . .
C26 C25 C28 121.8(4) . .
C24 C25 C28 120.5(5) . .
C27 C26 C25 119.7(4) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
N1 C27 C26 123.2(5) . .
N1 C27 H27 118.4 . .
C26 C27 H27 118.4 . .
N2 C28 C25 111.4(4) 1_554 .
N2 C28 H28A 109.4 1_554 .
C25 C28 H28A 109.4 . .
N2 C28 H28B 109.4 1_554 .
C25 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
N2 C29 C30 109.9(4) . .
N2 C29 H29A 109.7 . .
C30 C29 H29A 109.7 . .
N2 C29 H29B 109.7 . .
C30 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
N3 C30 C29 112.7(4) . .
N3 C30 H30A 109.1 . .
C29 C30 H30A 109.1 . .
N3 C30 H30B 109.1 . .
C29 C30 H30B 109.1 . .
H30A C30 H30B 107.8 . .
N3 C31 C32 110.7(5) . .
N3 C31 H31A 109.5 . .
C32 C31 H31A 109.5 . .
N3 C31 H31B 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 108.1 . .
N2 C32 C31 108.8(4) . .
N2 C32 H32A 109.9 . .
C31 C32 H32A 109.9 . .
N2 C32 H32B 109.9 . .
C31 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
N3 C33 C36 114.0(4) . .
N3 C33 H33A 108.8 . .
C36 C33 H33A 108.8 . .
N3 C33 H33B 108.8 . .
C36 C33 H33B 108.8 . .
H33A C33 H33B 107.6 . .
N4 C34 C35 122.9(5) . .
N4 C34 H34 118.6 . .
C35 C34 H34 118.6 . .
C34 C35 C36 119.9(5) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 117.0(5) . .
C37 C36 C33 122.0(5) . .
C35 C36 C33 120.9(5) . .
C36 C37 C38 120.5(5) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
N4 C38 C37 123.1(5) . .
N4 C38 H38 118.5 . .
C37 C38 H38 118.5 . .
C27 N1 C23 116.8(4) . .
C27 N1 Cd1 122.5(3) . .
C23 N1 Cd1 120.7(3) . .
C32 N2 C28 112.1(4) . 1_556
C32 N2 C29 109.4(4) . .
C28 N2 C29 114.5(4) 1_556 .
C33 N3 C30 110.8(4) . .
C33 N3 C31 109.5(4) . .
C30 N3 C31 109.8(4) . .
C38 N4 C34 116.6(4) . .
C38 N4 Cd1 123.5(3) . .
C34 N4 Cd1 119.9(3) . .
C1 O1 Cd1 90.7(3) . .
C1 O2 Cd1 90.9(3) . .
C2 O3 Cd1 144.5(3) . 3_666
C2 O4 Cd1 129.8(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 O4 2.227(3) 1_655
Cd1 O3 2.291(3) 3_666
Cd1 N4 2.311(4) .
Cd1 N1 2.330(4) .
Cd1 O2 2.400(3) .
Cd1 O1 2.408(3) .
Cd1 C1 2.730(4) .
C1 O1 1.258(5) .
C1 O2 1.264(5) .
C1 C3 1.498(6) .
C2 O3 1.245(5) .
C2 O4 1.264(5) .
C2 C5 1.508(5) .
C3 C4 1.396(6) .
C3 C8 1.399(6) .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 C6 1.389(6) .
C6 C7 1.390(6) .
C6 C9 1.516(6) .
C7 C8 1.387(6) .
C7 H7 0.9300 .
C8 C16 1.517(6) .
C9 O5 1.207(6) .
C9 C10 1.497(7) .
C10 C11 1.389(8) .
C10 C15 1.399(6) .
C11 C12 1.386(8) .
C11 H11 0.9300 .
C12 C13 1.373(10) .
C12 H12 0.9300 .
C13 C14 1.367(10) .
C13 H13 0.9300 .
C14 C15 1.388(9) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O6 1.215(6) .
C16 C17 1.501(7) .
C17 C22 1.385(8) .
C17 C18 1.399(8) .
C18 C19 1.400(10) .
C18 H18 0.9300 .
C19 C20 1.345(12) .
C19 H19 0.9300 .
C20 C21 1.384(12) .
C20 H20 0.9300 .
C21 C22 1.388(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 N1 1.333(6) .
C23 C24 1.385(8) .
C23 H23 0.9300 .
C24 C25 1.387(7) .
C24 H24 0.9300 .
C25 C26 1.383(7) .
C25 C28 1.521(7) .
C26 C27 1.376(7) .
C26 H26 0.9300 .
C27 N1 1.336(6) .
C27 H27 0.9300 .
C28 N2 1.459(6) 1_554
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N2 1.466(6) .
C29 C30 1.513(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N3 1.464(6) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 N3 1.473(6) .
C31 C32 1.501(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 N2 1.444(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N3 1.456(6) .
C33 C36 1.505(7) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 N4 1.349(6) .
C34 C35 1.377(7) .
C34 H34 0.9300 .
C35 C36 1.385(8) .
C35 H35 0.9300 .
C36 C37 1.371(7) .
C37 C38 1.375(7) .
C37 H37 0.9300 .
C38 N4 1.339(6) .
C38 H38 0.9300 .
N2 C28 1.459(6) 1_556
O3 Cd1 2.291(3) 3_666
O4 Cd1 2.227(3) 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_4
O4 Cd1 C1 O1 -4.0(3) 1_655 .
O3 Cd1 C1 O1 -177.8(3) 3_666 .
N4 Cd1 C1 O1 96.9(3) . .
N1 Cd1 C1 O1 -95.2(3) . .
O2 Cd1 C1 O1 -174.6(5) . .
O4 Cd1 C1 O2 170.6(2) 1_655 .
O3 Cd1 C1 O2 -3.1(3) 3_666 .
N4 Cd1 C1 O2 -88.5(3) . .
N1 Cd1 C1 O2 79.4(3) . .
O1 Cd1 C1 O2 174.6(5) . .
O4 Cd1 C1 C3 -100(3) 1_655 .
O3 Cd1 C1 C3 86(3) 3_666 .
N4 Cd1 C1 C3 1(3) . .
N1 Cd1 C1 C3 169(3) . .
O2 Cd1 C1 C3 90(3) . .
O1 Cd1 C1 C3 -96(3) . .
O1 C1 C3 C4 -156.6(4) . .
O2 C1 C3 C4 22.8(7) . .
Cd1 C1 C3 C4 -64(3) . .
O1 C1 C3 C8 20.5(7) . .
O2 C1 C3 C8 -160.1(4) . .
Cd1 C1 C3 C8 113(3) . .
C8 C3 C4 C5 1.2(7) . .
C1 C3 C4 C5 178.4(4) . .
C3 C4 C5 C6 -1.6(7) . .
C3 C4 C5 C2 173.5(4) . .
O3 C2 C5 C4 29.8(6) . .
O4 C2 C5 C4 -149.9(4) . .
O3 C2 C5 C6 -155.2(4) . .
O4 C2 C5 C6 25.1(6) . .
C4 C5 C6 C7 0.9(7) . .
C2 C5 C6 C7 -174.1(4) . .
C4 C5 C6 C9 -174.9(4) . .
C2 C5 C6 C9 10.1(7) . .
C5 C6 C7 C8 0.1(7) . .
C9 C6 C7 C8 176.1(4) . .
C6 C7 C8 C3 -0.5(7) . .
C6 C7 C8 C16 -178.0(5) . .
C4 C3 C8 C7 -0.2(7) . .
C1 C3 C8 C7 -177.3(4) . .
C4 C3 C8 C16 177.1(5) . .
C1 C3 C8 C16 0.0(8) . .
C7 C6 C9 O5 58.4(7) . .
C5 C6 C9 O5 -125.8(5) . .
C7 C6 C9 C10 -115.4(5) . .
C5 C6 C9 C10 60.4(6) . .
O5 C9 C10 C11 -148.0(5) . .
C6 C9 C10 C11 25.7(6) . .
O5 C9 C10 C15 31.6(7) . .
C6 C9 C10 C15 -154.7(4) . .
C15 C10 C11 C12 -1.4(8) . .
C9 C10 C11 C12 178.2(5) . .
C10 C11 C12 C13 2.1(10) . .
C11 C12 C13 C14 -1.6(11) . .
C12 C13 C14 C15 0.4(11) . .
C13 C14 C15 C10 0.3(9) . .
C11 C10 C15 C14 0.2(8) . .
C9 C10 C15 C14 -179.4(5) . .
C7 C8 C16 O6 65.5(7) . .
C3 C8 C16 O6 -111.9(6) . .
C7 C8 C16 C17 -105.6(5) . .
C3 C8 C16 C17 77.0(7) . .
O6 C16 C17 C22 165.0(6) . .
C8 C16 C17 C22 -24.3(8) . .
O6 C16 C17 C18 -17.3(8) . .
C8 C16 C17 C18 153.4(5) . .
C22 C17 C18 C19 0.9(10) . .
C16 C17 C18 C19 -176.9(6) . .
C17 C18 C19 C20 -0.6(13) . .
C18 C19 C20 C21 -1.1(14) . .
C19 C20 C21 C22 2.5(12) . .
C18 C17 C22 C21 0.4(9) . .
C16 C17 C22 C21 178.0(5) . .
C20 C21 C22 C17 -2.1(11) . .
N1 C23 C24 C25 0.9(10) . .
C23 C24 C25 C26 -0.8(9) . .
C23 C24 C25 C28 177.6(6) . .
C24 C25 C26 C27 -0.8(8) . .
C28 C25 C26 C27 -179.1(5) . .
C25 C26 C27 N1 2.4(8) . .
C26 C25 C28 N2 -23.1(8) . 1_554
C24 C25 C28 N2 158.6(5) . 1_554
N2 C29 C30 N3 -54.4(6) . .
N3 C31 C32 N2 62.1(6) . .
N4 C34 C35 C36 1.4(9) . .
C34 C35 C36 C37 -0.7(8) . .
C34 C35 C36 C33 174.7(5) . .
N3 C33 C36 C37 -147.8(5) . .
N3 C33 C36 C35 37.1(8) . .
C35 C36 C37 C38 -0.8(8) . .
C33 C36 C37 C38 -176.1(5) . .
C36 C37 C38 N4 1.7(9) . .
C26 C27 N1 C23 -2.3(8) . .
C26 C27 N1 Cd1 175.2(4) . .
C24 C23 N1 C27 0.6(9) . .
C24 C23 N1 Cd1 -177.0(5) . .
O4 Cd1 N1 C27 -13.7(4) 1_655 .
O3 Cd1 N1 C27 -126.9(4) 3_666 .
N4 Cd1 N1 C27 -158.1(6) . .
O2 Cd1 N1 C27 140.1(4) . .
O1 Cd1 N1 C27 85.6(4) . .
C1 Cd1 N1 C27 113.0(4) . .
O4 Cd1 N1 C23 163.7(4) 1_655 .
O3 Cd1 N1 C23 50.5(4) 3_666 .
N4 Cd1 N1 C23 19.3(9) . .
O2 Cd1 N1 C23 -42.5(4) . .
O1 Cd1 N1 C23 -97.0(4) . .
C1 Cd1 N1 C23 -69.6(4) . .
C31 C32 N2 C28 168.7(4) . 1_556
C31 C32 N2 C29 -63.1(6) . .
C30 C29 N2 C32 59.2(6) . .
C30 C29 N2 C28 -174.1(5) . 1_556
C36 C33 N3 C30 74.5(6) . .
C36 C33 N3 C31 -164.3(5) . .
C29 C30 N3 C33 173.6(4) . .
C29 C30 N3 C31 52.5(6) . .
C32 C31 N3 C33 -177.8(5) . .
C32 C31 N3 C30 -56.0(6) . .
C37 C38 N4 C34 -1.1(8) . .
C37 C38 N4 Cd1 178.7(4) . .
C35 C34 N4 C38 -0.5(8) . .
C35 C34 N4 Cd1 179.7(4) . .
O4 Cd1 N4 C38 -5.4(4) 1_655 .
O3 Cd1 N4 C38 107.4(4) 3_666 .
N1 Cd1 N4 C38 138.3(6) . .
O2 Cd1 N4 C38 -159.8(4) . .
O1 Cd1 N4 C38 -105.0(4) . .
C1 Cd1 N4 C38 -132.2(4) . .
O4 Cd1 N4 C34 174.4(4) 1_655 .
O3 Cd1 N4 C34 -72.9(4) 3_666 .
N1 Cd1 N4 C34 -41.9(9) . .
O2 Cd1 N4 C34 20.0(4) . .
O1 Cd1 N4 C34 74.8(4) . .
C1 Cd1 N4 C34 47.6(4) . .
O2 C1 O1 Cd1 -5.7(5) . .
C3 C1 O1 Cd1 173.7(4) . .
O4 Cd1 O1 C1 176.8(3) 1_655 .
O3 Cd1 O1 C1 3.6(4) 3_666 .
N4 Cd1 O1 C1 -82.3(3) . .
N1 Cd1 O1 C1 86.8(3) . .
O2 Cd1 O1 C1 3.0(3) . .
O1 C1 O2 Cd1 5.7(5) . .
C3 C1 O2 Cd1 -173.7(4) . .
O4 Cd1 O2 C1 -17.1(4) 1_655 .
O3 Cd1 O2 C1 177.3(3) 3_666 .
N4 Cd1 O2 C1 89.8(3) . .
N1 Cd1 O2 C1 -100.9(3) . .
O1 Cd1 O2 C1 -3.0(3) . .
O4 C2 O3 Cd1 75.0(6) . 3_666
C5 C2 O3 Cd1 -104.7(5) . 3_666
O3 C2 O4 Cd1 -5.9(7) . 1_455
C5 C2 O4 Cd1 173.8(3) . 1_455
