#------------------------------------------------------------------------------
#$Date: 2021-07-01 11:31:43 +0300 (Thu, 01 Jul 2021) $
#$Revision: 266861 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563836.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_1563836
loop_
_publ_author_name
'Sun, Shaowen'
'Sun, Yingying'
'Guo, Huadong'
'Fu, Xirao'
'Guo, Mingming'
'Liu, Siyu'
'Guo, Xianmin'
'Zhang, Liang'
'Alexandrov, Eugeny V.'
_publ_section_title
;
 Construction of Cd(II) coordination polymers from a fluorene-based
 bisimidazole ligand and polycarboxylic acids: syntheses, structures and
 properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              165
_journal_page_last               172
_journal_paper_doi               10.1016/j.ica.2018.08.018
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C37 H32 Cd N4 O6'
_chemical_formula_sum            'C37 H32 Cd N4 O6'
_chemical_formula_weight         741.07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.5720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9108(4)
_cell_length_b                   25.7480(12)
_cell_length_c                   16.7010(8)
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.47
_cell_volume                     3354.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_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 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24627
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0409
_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)+(0.0602P)²+1.2962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                6710
_reflns_number_total             8299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2018-483-165.cif
_cod_data_source_block           3
_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.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               1563836
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cd1 Cd 0.21941(3) 0.085929(7) 0.403247(12) 0.01841(8) Uani 1 1 d . . .
C14 C 0.0002(4) 0.15972(11) 0.32947(18) 0.0224(6) Uani 1 1 d . . .
O1 O -0.6914(3) 0.50214(8) 0.04226(13) 0.0272(5) Uani 1 1 d . . .
O2 O -0.5792(3) 0.51636(8) 0.17067(13) 0.0248(5) Uani 1 1 d . . .
C35 C 0.6993(5) 0.03091(13) 1.0361(2) 0.0316(8) Uani 1 1 d . . .
H35 H 0.7585 0.0043 1.0152 0.038 Uiso 1 1 calc R . .
C23 C 0.4655(4) 0.13628(11) 0.79541(18) 0.0236(6) Uani 1 1 d . . .
H23 H 0.4065 0.1670 0.7807 0.028 Uiso 1 1 calc R . .
O3 O -0.5679(3) 0.27013(8) 0.16113(15) 0.0305(5) Uani 1 1 d . . .
N4 N 0.4451(3) 0.07557(9) 1.33790(15) 0.0206(5) Uani 1 1 d . . .
O5 O -0.0174(3) 0.13585(9) 0.39286(14) 0.0288(5) Uani 1 1 d . . .
O4 O 0.1344(3) 0.15708(11) 0.29936(17) 0.0439(7) Uani 1 1 d . . .
N1 N 0.3656(3) 0.11381(9) 0.52232(15) 0.0217(5) Uani 1 1 d . . .
N2 N 0.4704(3) 0.11779(9) 0.65265(14) 0.0202(5) Uani 1 1 d . . .
C19 C 0.6011(4) 0.05698(11) 0.75702(18) 0.0227(6) Uani 1 1 d . . .
H19 H 0.6297 0.0354 0.7166 0.027 Uiso 1 1 calc R . .
C36 C 0.4333(4) 0.08482(11) 1.25947(18) 0.0221(6) Uani 1 1 d . . .
H36 H 0.3378 0.0993 1.2272 0.027 Uiso 1 1 calc R . .
C11 C -0.1486(4) 0.19151(11) 0.28785(18) 0.0206(6) Uani 1 1 d . . .
N3 N 0.5776(3) 0.07063(10) 1.23208(15) 0.0212(5) Uani 1 1 d . . .
C7 C -0.6067(4) 0.39526(12) 0.05762(19) 0.0240(6) Uani 1 1 d . . .
H7 H -0.6357 0.4081 0.0051 0.029 Uiso 1 1 calc R . .
C24 C 0.5996(4) 0.07608(11) 0.89760(18) 0.0241(6) Uani 1 1 d . . .
C26 C 0.5392(4) 0.11190(11) 1.01774(18) 0.0242(6) Uani 1 1 d . . .
C18 C 0.5129(4) 0.10323(12) 0.73679(17) 0.0208(6) Uani 1 1 d . . .
C22 C 0.5088(4) 0.12211(11) 0.87606(18) 0.0237(6) Uani 1 1 d . . .
C10 C -0.1296(4) 0.22270(12) 0.2214(2) 0.0273(7) Uani 1 1 d . . .
H10 H -0.0236 0.2249 0.2045 0.033 Uiso 1 1 calc R . .
C9 C -0.2673(4) 0.25029(12) 0.1807(2) 0.0276(7) Uani 1 1 d . . .
H9 H -0.2541 0.2715 0.1371 0.033 Uiso 1 1 calc R . .
C17 C 0.3808(4) 0.08938(11) 0.59231(18) 0.0231(6) Uani 1 1 d . . .
H17 H 0.3355 0.0567 0.5993 0.028 Uiso 1 1 calc R . .
C2 C -0.5786(4) 0.42945(11) 0.12262(19) 0.0211(6) Uani 1 1 d . . .
C15 C 0.4516(4) 0.16017(11) 0.53832(18) 0.0226(6) Uani 1 1 d . . .
H15 H 0.4630 0.1856 0.5000 0.027 Uiso 1 1 calc R . .
C32 C 0.5286(4) 0.11357(12) 1.09981(18) 0.0237(6) Uani 1 1 d . . .
H32 H 0.4749 0.1411 1.1214 0.028 Uiso 1 1 calc R . .
C20 C 0.6458(4) 0.04350(12) 0.83843(19) 0.0256(6) Uani 1 1 d . . .
H20 H 0.7059 0.0130 0.8531 0.031 Uiso 1 1 calc R . .
C25 C 0.6215(4) 0.07018(12) 0.98574(19) 0.0258(7) Uani 1 1 d . . .
C3 C -0.5289(4) 0.40992(12) 0.2010(2) 0.0270(7) Uani 1 1 d . . .
H3 H -0.5036 0.4327 0.2446 0.032 Uiso 1 1 calc R . .
C27 C 0.4675(5) 0.15022(11) 0.95106(18) 0.0262(7) Uani 1 1 d . . .
C16 C 0.5170(4) 0.16301(12) 0.61864(18) 0.0235(6) Uani 1 1 d . . .
H16 H 0.5806 0.1901 0.6453 0.028 Uiso 1 1 calc R . .
C33 C 0.6012(4) 0.07252(12) 1.14935(18) 0.0241(6) Uani 1 1 d . . .
C34 C 0.6871(5) 0.03210(13) 1.1181(2) 0.0318(7) Uani 1 1 d . . .
H34 H 0.7366 0.0057 1.1522 0.038 Uiso 1 1 calc R . .
C38 C 0.6897(4) 0.05060(11) 1.29781(17) 0.0222(6) Uani 1 1 d . . .
H38 H 0.7991 0.0375 1.2977 0.027 Uiso 1 1 calc R . .
C5 C -0.5534(4) 0.32359(11) 0.1488(2) 0.0231(6) Uani 1 1 d . . .
C37 C 0.6055(4) 0.05425(11) 1.36227(17) 0.0200(6) Uani 1 1 d . . .
H37 H 0.6496 0.0439 1.4150 0.024 Uiso 1 1 calc R . .
C1 C -0.6162(4) 0.48647(11) 0.11041(19) 0.0213(6) Uani 1 1 d . . .
C6 C -0.5920(4) 0.34203(12) 0.0701(2) 0.0271(7) Uani 1 1 d . . .
H6 H -0.6078 0.3192 0.0264 0.033 Uiso 1 1 calc R . .
C30 C 0.5605(5) 0.20313(12) 0.9630(2) 0.0361(8) Uani 1 1 d . . .
H30A H 0.5107 0.2261 0.9194 0.043 Uiso 1 1 calc R . .
H30B H 0.5388 0.2182 1.0135 0.043 Uiso 1 1 calc R . .
C31 C 0.7523(6) 0.20130(15) 0.9649(3) 0.0491(11) Uani 1 1 d . . .
H31A H 0.7985 0.2358 0.9724 0.074 Uiso 1 1 calc R . .
H31B H 0.7759 0.1874 0.9146 0.074 Uiso 1 1 calc R . .
H31C H 0.8041 0.1796 1.0090 0.074 Uiso 1 1 calc R . .
C13 C -0.4472(4) 0.21537(11) 0.2708(2) 0.0254(6) Uani 1 1 d . . .
H13 H -0.5542 0.2127 0.2866 0.031 Uiso 1 1 calc R . .
C8 C -0.4249(4) 0.24603(11) 0.20554(19) 0.0235(6) Uani 1 1 d . . .
C12 C -0.3068(4) 0.18845(11) 0.31265(18) 0.0236(6) Uani 1 1 d . . .
H12 H -0.3195 0.1683 0.3575 0.028 Uiso 1 1 calc R . .
C4 C -0.5169(4) 0.35684(12) 0.2142(2) 0.0266(7) Uani 1 1 d . . .
H4 H -0.4848 0.3438 0.2665 0.032 Uiso 1 1 calc R . .
C28 C 0.2727(5) 0.15922(13) 0.9464(2) 0.0322(8) Uani 1 1 d . . .
H28A H 0.2539 0.1764 0.9958 0.039 Uiso 1 1 calc R . .
H28B H 0.2337 0.1825 0.9015 0.039 Uiso 1 1 calc R . .
C29 C 0.1638(5) 0.11033(15) 0.9353(2) 0.0383(8) Uani 1 1 d . . .
H29A H 0.0453 0.1194 0.9330 0.057 Uiso 1 1 calc R . .
H29B H 0.1986 0.0873 0.9803 0.057 Uiso 1 1 calc R . .
H29C H 0.1785 0.0934 0.8858 0.057 Uiso 1 1 calc R . .
OW1 O 0.0932(11) 0.1296(4) 0.1340(3) 0.255(6) 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'
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
N1 Cd1 O5 100.66(9) . .
N1 Cd1 N4 97.68(9) . 1_554
O5 Cd1 N4 138.06(8) . 1_554
N1 Cd1 O2 147.00(8) . 2_445
O5 Cd1 O2 94.63(8) . 2_445
N4 Cd1 O2 89.88(8) 1_554 2_445
N1 Cd1 O1 91.05(8) . 2_445
O5 Cd1 O1 114.82(8) . 2_445
N4 Cd1 O1 102.14(8) 1_554 2_445
O2 Cd1 O1 55.95(7) 2_445 2_445
N1 Cd1 O4 114.45(9) . .
O5 Cd1 O4 54.06(8) . .
N4 Cd1 O4 84.01(8) 1_554 .
O2 Cd1 O4 98.23(9) 2_445 .
O1 Cd1 O4 152.97(9) 2_445 .
N1 Cd1 C1 118.98(9) . 2_445
O5 Cd1 C1 107.46(9) . 2_445
N4 Cd1 C1 95.74(9) 1_554 2_445
O2 Cd1 C1 28.02(8) 2_445 2_445
O1 Cd1 C1 27.97(8) 2_445 2_445
O4 Cd1 C1 126.04(10) . 2_445
N1 Cd1 C14 111.89(9) . .
O5 Cd1 C14 27.07(9) . .
N4 Cd1 C14 111.02(9) 1_554 .
O2 Cd1 C14 94.87(8) 2_445 .
O1 Cd1 C14 135.77(9) 2_445 .
O4 Cd1 C14 27.18(9) . .
C1 Cd1 C14 117.69(9) 2_445 .
O4 C14 O5 122.3(3) . .
O4 C14 C11 119.7(3) . .
O5 C14 C11 118.0(3) . .
O4 C14 Cd1 67.95(16) . .
O5 C14 Cd1 55.05(15) . .
C11 C14 Cd1 167.9(2) . .
C1 O1 Cd1 90.28(18) . 2_455
C1 O2 Cd1 91.12(17) . 2_455
C34 C35 C25 118.9(3) . .
C34 C35 H35 120.5 . .
C25 C35 H35 120.5 . .
C22 C23 C18 118.1(3) . .
C22 C23 H23 120.9 . .
C18 C23 H23 120.9 . .
C8 O3 C5 116.0(2) . .
C36 N4 C37 105.9(3) . .
C36 N4 Cd1 121.9(2) . 1_556
C37 N4 Cd1 131.81(19) . 1_556
C14 O5 Cd1 97.88(19) . .
C14 O4 Cd1 84.86(18) . .
C17 N1 C15 105.8(2) . .
C17 N1 Cd1 126.3(2) . .
C15 N1 Cd1 127.86(19) . .
C17 N2 C16 107.2(2) . .
C17 N2 C18 126.7(3) . .
C16 N2 C18 126.1(2) . .
C20 C19 C18 119.1(3) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
N4 C36 N3 111.3(3) . .
N4 C36 H36 124.3 . .
N3 C36 H36 124.3 . .
C12 C11 C10 119.5(3) . .
C12 C11 C14 120.5(3) . .
C10 C11 C14 120.0(3) . .
C36 N3 C38 107.3(2) . .
C36 N3 C33 125.0(2) . .
C38 N3 C33 127.5(3) . .
C2 C7 C6 120.7(3) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C20 C24 C22 120.8(3) . .
C20 C24 C25 130.7(3) . .
C22 C24 C25 108.4(3) . .
C32 C26 C25 120.4(3) . .
C32 C26 C27 128.7(3) . .
C25 C26 C27 110.9(3) . .
C19 C18 C23 122.2(3) . .
C19 C18 N2 119.1(3) . .
C23 C18 N2 118.7(3) . .
C23 C22 C24 120.4(3) . .
C23 C22 C27 128.4(3) . .
C24 C22 C27 111.1(3) . .
C9 C10 C11 120.4(3) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C9 C8 119.2(3) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
N1 C17 N2 111.3(3) . .
N1 C17 H17 124.3 . .
N2 C17 H17 124.3 . .
C7 C2 C3 119.3(3) . .
C7 C2 C1 120.7(3) . .
C3 C2 C1 119.8(3) . .
C16 C15 N1 109.5(3) . .
C16 C15 H15 125.3 . .
N1 C15 H15 125.3 . .
C26 C32 C33 118.2(3) . .
C26 C32 H32 120.9 . .
C33 C32 H32 120.9 . .
C24 C20 C19 119.4(3) . .
C24 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C35 C25 C26 120.8(3) . .
C35 C25 C24 130.6(3) . .
C26 C25 C24 108.6(3) . .
C4 C3 C2 120.4(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C26 C27 C22 100.8(2) . .
C26 C27 C30 111.4(3) . .
C22 C27 C30 111.2(3) . .
C26 C27 C28 112.3(3) . .
C22 C27 C28 112.1(3) . .
C30 C27 C28 108.9(3) . .
C15 C16 N2 106.2(3) . .
C15 C16 H16 126.9 . .
N2 C16 H16 126.9 . .
C34 C33 C32 121.3(3) . .
C34 C33 N3 119.3(3) . .
C32 C33 N3 119.3(3) . .
C35 C34 C33 120.3(3) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C37 C38 N3 105.5(3) . .
C37 C38 H38 127.2 . .
N3 C38 H38 127.2 . .
C4 C5 C6 121.6(3) . .
C4 C5 O3 120.3(3) . .
C6 C5 O3 117.9(3) . .
C38 C37 N4 109.9(2) . .
C38 C37 H37 125.0 . .
N4 C37 H37 125.0 . .
O1 C1 O2 122.5(3) . .
O1 C1 C2 119.2(3) . .
O2 C1 C2 118.2(3) . .
O1 C1 Cd1 61.75(15) . 2_455
O2 C1 Cd1 60.87(15) . 2_455
C2 C1 Cd1 172.7(2) . 2_455
C5 C6 C7 118.8(3) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C31 C30 C27 115.4(3) . .
C31 C30 H30A 108.4 . .
C27 C30 H30A 108.4 . .
C31 C30 H30B 108.4 . .
C27 C30 H30B 108.4 . .
H30A C30 H30B 107.5 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C8 C13 C12 119.0(3) . .
C8 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C13 C8 C9 121.5(3) . .
C13 C8 O3 118.5(3) . .
C9 C8 O3 119.9(3) . .
C11 C12 C13 120.4(3) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C5 C4 C3 119.0(3) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C29 C28 C27 115.0(3) . .
C29 C28 H28A 108.5 . .
C27 C28 H28A 108.5 . .
C29 C28 H28B 108.5 . .
C27 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.246(2) .
Cd1 O5 2.255(2) .
Cd1 N4 2.258(3) 1_554
Cd1 O2 2.347(2) 2_445
Cd1 O1 2.366(2) 2_445
Cd1 O4 2.536(2) .
Cd1 C1 2.686(3) 2_445
Cd1 C14 2.725(3) .
C14 O4 1.250(4) .
C14 O5 1.252(4) .
C14 C11 1.505(4) .
O1 C1 1.260(4) .
O1 Cd1 2.366(2) 2_455
O2 C1 1.262(4) .
O2 Cd1 2.347(2) 2_455
C35 C34 1.389(4) .
C35 C25 1.391(4) .
C35 H35 0.9300 .
C23 C22 1.382(4) .
C23 C18 1.394(4) .
C23 H23 0.9300 .
O3 C8 1.391(3) .
O3 C5 1.399(3) .
N4 C36 1.319(4) .
N4 C37 1.381(4) .
N4 Cd1 2.258(3) 1_556
N1 C17 1.315(4) .
N1 C15 1.378(4) .
N2 C17 1.347(4) .
N2 C16 1.373(4) .
N2 C18 1.439(4) .
C19 C20 1.391(4) .
C19 C18 1.393(4) .
C19 H19 0.9300 .
C36 N3 1.349(4) .
C36 H36 0.9300 .
C11 C12 1.385(4) .
C11 C10 1.398(4) .
N3 C38 1.390(4) .
N3 C33 1.426(4) .
C7 C2 1.386(4) .
C7 C6 1.389(4) .
C7 H7 0.9300 .
C24 C20 1.391(4) .
C24 C22 1.401(4) .
C24 C25 1.461(4) .
C26 C32 1.388(4) .
C26 C25 1.407(4) .
C26 C27 1.525(4) .
C22 C27 1.528(4) .
C10 C9 1.381(4) .
C10 H10 0.9300 .
C9 C8 1.382(5) .
C9 H9 0.9300 .
C17 H17 0.9300 .
C2 C3 1.396(4) .
C2 C1 1.505(4) .
C15 C16 1.357(4) .
C15 H15 0.9300 .
C32 C33 1.405(4) .
C32 H32 0.9300 .
C20 H20 0.9300 .
C3 C4 1.385(4) .
C3 H3 0.9300 .
C27 C30 1.545(5) .
C27 C28 1.548(5) .
C16 H16 0.9300 .
C33 C34 1.392(4) .
C34 H34 0.9300 .
C38 C37 1.360(4) .
C38 H38 0.9300 .
C5 C4 1.381(4) .
C5 C6 1.382(4) .
C37 H37 0.9300 .
C1 Cd1 2.686(3) 2_455
C6 H6 0.9300 .
C30 C31 1.512(6) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C13 C8 1.380(4) .
C13 C12 1.394(4) .
C13 H13 0.9300 .
C12 H12 0.9300 .
C4 H4 0.9300 .
C28 C29 1.519(5) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
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
N1 Cd1 C14 O4 101.2(2) . . . .
O5 Cd1 C14 O4 170.8(3) . . . .
N4 Cd1 C14 O4 -6.8(2) 1_554 . . .
O2 Cd1 C14 O4 -98.6(2) 2_445 . . .
O1 Cd1 C14 O4 -142.66(19) 2_445 . . .
C1 Cd1 C14 O4 -115.6(2) 2_445 . . .
N1 Cd1 C14 O5 -69.6(2) . . . .
N4 Cd1 C14 O5 -177.59(18) 1_554 . . .
O2 Cd1 C14 O5 90.66(19) 2_445 . . .
O1 Cd1 C14 O5 46.5(2) 2_445 . . .
O4 Cd1 C14 O5 -170.8(3) . . . .
C1 Cd1 C14 O5 73.6(2) 2_445 . . .
N1 Cd1 C14 C11 -127.6(10) . . . .
O5 Cd1 C14 C11 -58.0(10) . . . .
N4 Cd1 C14 C11 124.4(10) 1_554 . . .
O2 Cd1 C14 C11 32.6(10) 2_445 . . .
O1 Cd1 C14 C11 -11.5(11) 2_445 . . .
O4 Cd1 C14 C11 131.2(11) . . . .
C1 Cd1 C14 C11 15.6(10) 2_445 . . .
O4 C14 O5 Cd1 -10.1(3) . . . .
C11 C14 O5 Cd1 168.4(2) . . . .
N1 Cd1 O5 C14 117.74(19) . . . .
N4 Cd1 O5 C14 3.4(2) 1_554 . . .
O2 Cd1 O5 C14 -91.63(19) 2_445 . . .
O1 Cd1 O5 C14 -146.09(18) 2_445 . . .
O4 Cd1 O5 C14 5.18(18) . . . .
C1 Cd1 O5 C14 -117.08(19) 2_445 . . .
O5 C14 O4 Cd1 8.9(3) . . . .
C11 C14 O4 Cd1 -169.6(2) . . . .
N1 Cd1 O4 C14 -90.7(2) . . . .
O5 Cd1 O4 C14 -5.16(18) . . . .
N4 Cd1 O4 C14 173.6(2) 1_554 . . .
O2 Cd1 O4 C14 84.6(2) 2_445 . . .
O1 Cd1 O4 C14 68.6(3) 2_445 . . .
C1 Cd1 O4 C14 80.9(2) 2_445 . . .
O5 Cd1 N1 C17 103.4(3) . . . .
N4 Cd1 N1 C17 -114.5(3) 1_554 . . .
O2 Cd1 N1 C17 -12.7(4) 2_445 . . .
O1 Cd1 N1 C17 -12.1(3) 2_445 . . .
O4 Cd1 N1 C17 158.6(2) . . . .
C1 Cd1 N1 C17 -13.5(3) 2_445 . . .
C14 Cd1 N1 C17 129.1(3) . . . .
O5 Cd1 N1 C15 -73.9(3) . . . .
N4 Cd1 N1 C15 68.2(3) 1_554 . . .
O2 Cd1 N1 C15 170.0(2) 2_445 . . .
O1 Cd1 N1 C15 170.6(3) 2_445 . . .
O4 Cd1 N1 C15 -18.7(3) . . . .
C1 Cd1 N1 C15 169.2(2) 2_445 . . .
C14 Cd1 N1 C15 -48.2(3) . . . .
C37 N4 C36 N3 0.0(3) . . . .
Cd1 N4 C36 N3 -173.24(19) 1_556 . . .
O4 C14 C11 C12 169.7(3) . . . .
O5 C14 C11 C12 -8.8(4) . . . .
Cd1 C14 C11 C12 43.1(11) . . . .
O4 C14 C11 C10 -7.5(4) . . . .
O5 C14 C11 C10 174.0(3) . . . .
Cd1 C14 C11 C10 -134.1(9) . . . .
N4 C36 N3 C38 0.3(3) . . . .
N4 C36 N3 C33 175.8(3) . . . .
C20 C19 C18 C23 -0.9(5) . . . .
C20 C19 C18 N2 178.5(3) . . . .
C22 C23 C18 C19 0.1(5) . . . .
C22 C23 C18 N2 -179.3(3) . . . .
C17 N2 C18 C19 55.9(4) . . . .
C16 N2 C18 C19 -122.7(3) . . . .
C17 N2 C18 C23 -124.7(3) . . . .
C16 N2 C18 C23 56.8(4) . . . .
C18 C23 C22 C24 0.8(5) . . . .
C18 C23 C22 C27 -177.9(3) . . . .
C20 C24 C22 C23 -0.9(5) . . . .
C25 C24 C22 C23 -177.9(3) . . . .
C20 C24 C22 C27 178.0(3) . . . .
C25 C24 C22 C27 1.0(4) . . . .
C12 C11 C10 C9 0.0(5) . . . .
C14 C11 C10 C9 177.2(3) . . . .
C11 C10 C9 C8 -1.1(5) . . . .
C15 N1 C17 N2 0.7(4) . . . .
Cd1 N1 C17 N2 -177.11(19) . . . .
C16 N2 C17 N1 -0.7(4) . . . .
C18 N2 C17 N1 -179.5(3) . . . .
C6 C7 C2 C3 2.4(5) . . . .
C6 C7 C2 C1 -172.1(3) . . . .
C17 N1 C15 C16 -0.3(4) . . . .
Cd1 N1 C15 C16 177.4(2) . . . .
C25 C26 C32 C33 -0.3(5) . . . .
C27 C26 C32 C33 178.1(3) . . . .
C22 C24 C20 C19 0.1(5) . . . .
C25 C24 C20 C19 176.3(3) . . . .
C18 C19 C20 C24 0.8(5) . . . .
C34 C35 C25 C26 3.2(5) . . . .
C34 C35 C25 C24 -173.4(4) . . . .
C32 C26 C25 C35 -2.5(5) . . . .
C27 C26 C25 C35 178.8(3) . . . .
C32 C26 C25 C24 174.8(3) . . . .
C27 C26 C25 C24 -3.9(4) . . . .
C20 C24 C25 C35 2.1(7) . . . .
C22 C24 C25 C35 178.7(4) . . . .
C20 C24 C25 C26 -174.8(4) . . . .
C22 C24 C25 C26 1.8(4) . . . .
C7 C2 C3 C4 -3.6(5) . . . .
C1 C2 C3 C4 171.0(3) . . . .
C32 C26 C27 C22 -174.4(3) . . . .
C25 C26 C27 C22 4.2(4) . . . .
C32 C26 C27 C30 67.6(5) . . . .
C25 C26 C27 C30 -113.8(3) . . . .
C32 C26 C27 C28 -54.9(4) . . . .
C25 C26 C27 C28 123.7(3) . . . .
C23 C22 C27 C26 175.7(3) . . . .
C24 C22 C27 C26 -3.1(4) . . . .
C23 C22 C27 C30 -66.1(4) . . . .
C24 C22 C27 C30 115.1(3) . . . .
C23 C22 C27 C28 56.0(5) . . . .
C24 C22 C27 C28 -122.8(3) . . . .
N1 C15 C16 N2 -0.1(4) . . . .
C17 N2 C16 C15 0.5(3) . . . .
C18 N2 C16 C15 179.3(3) . . . .
C26 C32 C33 C34 2.3(5) . . . .
C26 C32 C33 N3 -173.9(3) . . . .
C36 N3 C33 C34 -139.5(3) . . . .
C38 N3 C33 C34 35.1(5) . . . .
C36 N3 C33 C32 36.8(5) . . . .
C38 N3 C33 C32 -148.6(3) . . . .
C25 C35 C34 C33 -1.2(6) . . . .
C32 C33 C34 C35 -1.6(5) . . . .
N3 C33 C34 C35 174.7(3) . . . .
C36 N3 C38 C37 -0.4(3) . . . .
C33 N3 C38 C37 -175.8(3) . . . .
C8 O3 C5 C4 -58.0(4) . . . .
C8 O3 C5 C6 127.7(3) . . . .
N3 C38 C37 N4 0.4(3) . . . .
C36 N4 C37 C38 -0.2(3) . . . .
Cd1 N4 C37 C38 172.0(2) 1_556 . . .
Cd1 O1 C1 O2 -4.1(3) 2_455 . . .
Cd1 O1 C1 C2 171.7(2) 2_455 . . .
Cd1 O2 C1 O1 4.2(3) 2_455 . . .
Cd1 O2 C1 C2 -171.8(2) 2_455 . . .
C7 C2 C1 O1 7.9(4) . . . .
C3 C2 C1 O1 -166.6(3) . . . .
C7 C2 C1 O2 -176.0(3) . . . .
C3 C2 C1 O2 9.5(4) . . . .
C7 C2 C1 Cd1 103.3(17) . . . 2_455
C3 C2 C1 Cd1 -71.2(18) . . . 2_455
C4 C5 C6 C7 -4.9(5) . . . .
O3 C5 C6 C7 169.3(3) . . . .
C2 C7 C6 C5 1.7(5) . . . .
C26 C27 C30 C31 58.2(4) . . . .
C22 C27 C30 C31 -53.4(4) . . . .
C28 C27 C30 C31 -177.3(3) . . . .
C12 C13 C8 C9 0.4(5) . . . .
C12 C13 C8 O3 176.1(3) . . . .
C10 C9 C8 C13 0.9(5) . . . .
C10 C9 C8 O3 -174.7(3) . . . .
C5 O3 C8 C13 128.7(3) . . . .
C5 O3 C8 C9 -55.6(4) . . . .
C10 C11 C12 C13 1.3(4) . . . .
C14 C11 C12 C13 -175.9(3) . . . .
C8 C13 C12 C11 -1.5(5) . . . .
C6 C5 C4 C3 3.7(5) . . . .
O3 C5 C4 C3 -170.3(3) . . . .
C2 C3 C4 C5 0.6(5) . . . .
C26 C27 C28 C29 -55.6(4) . . . .
C22 C27 C28 C29 57.1(4) . . . .
C30 C27 C28 C29 -179.5(3) . . . .
