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#$Date: 2022-06-13 10:54:01 +0300 (Mon, 13 Jun 2022) $
#$Revision: 275988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/53/8105393.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_8105393
loop_
_publ_author_name
'Li, Peng-Jiang'
'Chen, Shi-Jun'
'Yu, Zhi-Bin'
'Li, Shi-Hui'
_publ_section_title
;
 Crystal structure of
 cyclo[diaqua-bis(μ2-3′,5-dicarboxy-[1,1′-biphenyl]-3,4′-dicarboxylato-κ4
 O,O′:O′′,O′′′)-bis(4,4′-bis(pyrid-4-yl)biphenyl-K1
 N)dicadmium(II)], C76H52Cd2N4O18
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1113
_journal_page_last               1114
_journal_paper_doi               10.1515/ncrs-2020-0192
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C76 H52 Cd2 N4 O18'
_chemical_formula_sum            'C76 H52 Cd2 N4 O18'
_chemical_formula_weight         1534.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                99.328(4)
_cell_angle_beta                 100.580(4)
_cell_angle_gamma                95.281(4)
_cell_formula_units_Z            1
_cell_length_a                   8.5834(4)
_cell_length_b                   10.7034(5)
_cell_length_c                   17.6105(8)
_cell_measurement_reflns_used    4937
_cell_measurement_temperature    292.30(10)
_cell_measurement_theta_max      25.8160
_cell_measurement_theta_min      3.6040
_cell_volume                     1556.95(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.30(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14246
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Flack x determined using 1462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Crystallogr. B69 (2013) 249-259).
;
_cod_data_source_file            suppl_ncrs-2020-0192_suppl.cif
_cod_data_source_block           44
_cod_original_cell_volume        1556.94(13)
_cod_database_code               8105393
_chemical_oxdiff_formula         'c h n o cd'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.71513(3) 0.37584(3) 0.916003(16) 0.02833(13) Uani 1 d . . .
N1 N 0.8222(5) 0.4814(3) 0.8310(2) 0.0374(9) Uani 1 d . . .
N2 N 1.7300(5) 1.4723(4) 0.4479(2) 0.0485(11) Uani 1 d . . .
O1 O 0.7512(4) 0.5485(3) 1.00903(19) 0.0460(8) Uani 1 d . . .
H1A H 0.8447 0.5871 1.0142 0.069 Uiso 1 d . . GR
H1B H 0.7501 0.5257 1.0530 0.069 Uiso 1 d . . GR
O2 O 0.4412(4) 0.3764(3) 0.89484(18) 0.0440(8) Uani 1 d . . .
O3 O 0.5368(3) 0.2383(3) 0.81684(17) 0.0389(8) Uani 1 d . . .
O4 O 0.3557(4) 0.4143(3) 0.71646(19) 0.0468(8) Uani 1 d . . .
O5 O 0.1430(4) 0.3476(4) 0.6199(2) 0.0554(10) Uani 1 d . . .
H5 H 0.1844 0.4023 0.5997 0.083 Uiso 1 calc . . GR
O6 O -0.5251(4) -0.0428(3) 0.8826(2) 0.0557(10) Uani 1 d . . .
O7 O -0.4700(4) -0.1838(4) 0.9572(3) 0.0748(14) Uani 1 d . . .
H7 H -0.5648 -0.1844 0.9592 0.112 Uiso 1 calc . . GR
O8 O 0.0422(3) -0.3095(3) 1.03363(16) 0.0307(7) Uani 1 d . . .
O9 O 0.2496(3) -0.2307(3) 0.99374(18) 0.0361(7) Uani 1 d . . .
C1 C 0.7414(6) 0.5540(5) 0.7870(3) 0.0550(14) Uani 1 d . . .
H1 H 0.6322 0.5523 0.7853 0.066 Uiso 1 calc . . R
C2 C 0.8113(6) 0.6308(5) 0.7443(3) 0.0552(14) Uani 1 d . . .
H2 H 0.7492 0.6792 0.7145 0.066 Uiso 1 calc . . R
C3 C 0.9734(5) 0.6370(4) 0.7452(2) 0.0344(10) Uani 1 d . . .
C4 C 1.0542(6) 0.5605(5) 0.7907(3) 0.0467(13) Uani 1 d . . .
H4 H 1.1633 0.5597 0.7934 0.056 Uiso 1 calc . . R
C5 C 0.9775(6) 0.4867(5) 0.8314(3) 0.0463(13) Uani 1 d . . .
H5A H 1.0369 0.4369 0.8614 0.056 Uiso 1 calc . . R
C6 C 1.0575(6) 0.7240(4) 0.7050(3) 0.0379(11) Uani 1 d . . .
C7 C 0.9854(6) 0.7572(5) 0.6352(3) 0.0467(12) Uani 1 d . . .
H7A H 0.8811 0.7221 0.6120 0.056 Uiso 1 calc . . R
C8 C 1.0666(6) 0.8424(5) 0.5991(3) 0.0443(12) Uani 1 d . . .
H8 H 1.0166 0.8611 0.5515 0.053 Uiso 1 calc . . R
C9 C 1.2196(6) 0.8992(4) 0.6331(2) 0.0358(10) Uani 1 d . . .
C10 C 1.2903(6) 0.8640(5) 0.7020(3) 0.0517(13) Uani 1 d . . .
H10 H 1.3944 0.8994 0.7256 0.062 Uiso 1 calc . . R
C11 C 1.2125(6) 0.7786(5) 0.7372(3) 0.0474(13) Uani 1 d . . .
H11 H 1.2652 0.7571 0.7834 0.057 Uiso 1 calc . . R
C12 C 1.3052(6) 0.9960(4) 0.5993(2) 0.0356(11) Uani 1 d . . .
C13 C 1.2661(6) 1.0068(4) 0.5199(3) 0.0401(11) Uani 1 d . . .
H13 H 1.1833 0.9510 0.4863 0.048 Uiso 1 calc . . R
C14 C 1.3491(6) 1.0993(4) 0.4910(3) 0.0392(11) Uani 1 d . . .
H14 H 1.3219 1.1032 0.4379 0.047 Uiso 1 calc . . R
C15 C 1.4718(5) 1.1866(4) 0.5390(3) 0.0347(10) Uani 1 d . . .
C16 C 1.5089(6) 1.1760(4) 0.6179(3) 0.0404(11) Uani 1 d . . .
H16 H 1.5894 1.2334 0.6520 0.048 Uiso 1 calc . . R
C17 C 1.4292(6) 1.0829(4) 0.6465(3) 0.0418(11) Uani 1 d . . .
H17 H 1.4592 1.0777 0.6993 0.050 Uiso 1 calc . . R
C18 C 1.5617(6) 1.2850(4) 0.5079(3) 0.0376(11) Uani 1 d . . .
C19 C 1.5021(7) 1.3212(6) 0.4379(3) 0.0620(16) Uani 1 d . . .
H19 H 1.4027 1.2833 0.4087 0.074 Uiso 1 calc . . R
C20 C 1.5886(7) 1.4131(6) 0.4109(3) 0.0621(16) Uani 1 d . . .
H20 H 1.5442 1.4349 0.3633 0.074 Uiso 1 calc . . R
C21 C 1.7885(7) 1.4370(5) 0.5153(3) 0.0553(14) Uani 1 d . . .
H21 H 1.8892 1.4753 0.5426 0.066 Uiso 1 calc . . R
C22 C 1.7093(6) 1.3470(5) 0.5473(3) 0.0503(13) Uani 1 d . . .
H22 H 1.7556 1.3282 0.5955 0.060 Uiso 1 calc . . R
C23 C 0.4211(5) 0.2845(4) 0.8371(2) 0.0269(9) Uani 1 d . . .
C24 C 0.2544(5) 0.2257(4) 0.8007(2) 0.0264(9) Uani 1 d . . .
C25 C 0.1868(5) 0.1400(4) 0.8399(2) 0.0295(10) Uani 1 d . . .
H25 H 0.2472 0.1227 0.8856 0.035 Uiso 1 calc . . R
C26 C 0.0313(5) 0.0784(4) 0.8132(2) 0.0262(9) Uani 1 d . . .
C27 C -0.0556(5) 0.1027(4) 0.7433(2) 0.0346(10) Uani 1 d . . .
H27 H -0.1591 0.0622 0.7235 0.042 Uiso 1 calc . . R
C28 C 0.0126(5) 0.1870(4) 0.7037(3) 0.0386(11) Uani 1 d . . .
H28 H -0.0468 0.2027 0.6572 0.046 Uiso 1 calc . . R
C29 C 0.1652(5) 0.2489(4) 0.7306(2) 0.0304(10) Uani 1 d . . .
C30 C -0.0378(5) -0.0106(4) 0.8585(2) 0.0262(9) Uani 1 d . . .
C31 C 0.0598(5) -0.0843(4) 0.9007(2) 0.0261(9) Uani 1 d . . .
H31 H 0.1676 -0.0797 0.8986 0.031 Uiso 1 calc . . R
C32 C -0.0017(5) -0.1635(4) 0.9454(2) 0.0235(9) Uani 1 d . . .
C33 C -0.1617(5) -0.1718(4) 0.9478(2) 0.0259(9) Uani 1 d . . .
H33 H -0.2037 -0.2267 0.9769 0.031 Uiso 1 calc . . R
C34 C -0.2615(5) -0.0985(4) 0.9068(2) 0.0275(9) Uani 1 d . . .
C35 C -0.1988(5) -0.0184(4) 0.8627(2) 0.0276(9) Uani 1 d . . .
H35 H -0.2648 0.0308 0.8355 0.033 Uiso 1 calc . . R
C36 C 0.2330(6) 0.3448(4) 0.6888(3) 0.0358(10) Uani 1 d . . .
C37 C 0.1030(5) -0.2395(4) 0.9931(2) 0.0268(9) Uani 1 d . . .
C38 C -0.4319(5) -0.1036(4) 0.9132(2) 0.0326(10) Uani 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
N1 Cd1 O2 110.66(12) . .
N1 Cd1 O3 93.63(12) . .
N1 Cd1 O8 93.07(12) . 2_657
N1 Cd1 O9 147.31(11) . 2_657
N1 Cd1 C23 103.70(13) . .
N1 Cd1 C37 120.33(13) . 2_657
O1 Cd1 N1 93.52(13) . .
O1 Cd1 O2 90.99(11) . .
O1 Cd1 O3 146.67(11) . .
O1 Cd1 O8 93.36(11) . 2_657
O1 Cd1 O9 94.60(12) . 2_657
O1 Cd1 C23 119.36(12) . .
O1 Cd1 C37 94.47(12) . 2_657
O2 Cd1 O8 155.57(12) . 2_657
O2 Cd1 O9 100.81(11) . 2_657
O2 Cd1 C23 28.50(11) . .
O2 Cd1 C37 128.17(13) . 2_657
O3 Cd1 O2 56.12(10) . .
O3 Cd1 O8 118.68(10) . 2_657
O3 Cd1 O9 96.71(11) . 2_657
O3 Cd1 C23 27.62(11) . .
O3 Cd1 C37 109.64(11) . 2_657
O8 Cd1 O9 54.89(10) 2_657 2_657
O8 Cd1 C23 141.51(11) 2_657 .
O8 Cd1 C37 27.49(11) 2_657 2_657
O9 Cd1 C23 99.69(11) 2_657 .
O9 Cd1 C37 27.40(11) 2_657 2_657
C23 Cd1 C37 122.37(12) . 2_657
C1 N1 Cd1 123.3(3) . .
C5 N1 Cd1 119.9(3) . .
C5 N1 C1 116.2(4) . .
C21 N2 C20 115.4(5) . .
Cd1 O1 H1A 109.5 . .
Cd1 O1 H1B 109.0 . .
H1A O1 H1B 104.5 . .
C23 O2 Cd1 91.1(2) . .
C23 O3 Cd1 92.2(2) . .
C36 O5 H5 109.5 . .
C38 O7 H7 109.5 . .
C37 O8 Cd1 93.7(2) . 2_657
C37 O9 Cd1 90.8(3) . 2_657
N1 C1 H1 118.4 . .
N1 C1 C2 123.2(5) . .
C2 C1 H1 118.4 . .
C1 C2 H2 119.7 . .
C1 C2 C3 120.6(5) . .
C3 C2 H2 119.7 . .
C2 C3 C4 115.1(4) . .
C2 C3 C6 123.2(4) . .
C4 C3 C6 121.6(4) . .
C3 C4 H4 119.4 . .
C5 C4 C3 121.2(5) . .
C5 C4 H4 119.4 . .
N1 C5 C4 123.7(4) . .
N1 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
C7 C6 C3 122.4(4) . .
C7 C6 C11 117.2(5) . .
C11 C6 C3 120.4(4) . .
C6 C7 H7A 119.4 . .
C6 C7 C8 121.3(5) . .
C8 C7 H7A 119.4 . .
C7 C8 H8 119.5 . .
C9 C8 C7 121.0(4) . .
C9 C8 H8 119.5 . .
C8 C9 C10 117.0(5) . .
C8 C9 C12 122.5(4) . .
C10 C9 C12 120.5(4) . .
C9 C10 H10 118.8 . .
C11 C10 C9 122.4(5) . .
C11 C10 H10 118.8 . .
C6 C11 H11 119.5 . .
C10 C11 C6 121.1(4) . .
C10 C11 H11 119.5 . .
C13 C12 C9 122.9(4) . .
C17 C12 C9 120.4(4) . .
C17 C12 C13 116.7(4) . .
C12 C13 H13 119.6 . .
C14 C13 C12 120.8(5) . .
C14 C13 H13 119.6 . .
C13 C14 H14 119.0 . .
C15 C14 C13 122.0(4) . .
C15 C14 H14 119.0 . .
C14 C15 C18 121.9(4) . .
C16 C15 C14 116.8(4) . .
C16 C15 C18 121.3(4) . .
C15 C16 H16 119.3 . .
C17 C16 C15 121.5(5) . .
C17 C16 H16 119.3 . .
C12 C17 H17 118.9 . .
C16 C17 C12 122.2(4) . .
C16 C17 H17 118.9 . .
C19 C18 C15 122.0(5) . .
C22 C18 C15 122.4(4) . .
C22 C18 C19 115.6(5) . .
C18 C19 H19 119.8 . .
C20 C19 C18 120.4(5) . .
C20 C19 H19 119.8 . .
N2 C20 C19 124.4(5) . .
N2 C20 H20 117.8 . .
C19 C20 H20 117.8 . .
N2 C21 H21 117.9 . .
N2 C21 C22 124.1(5) . .
C22 C21 H21 117.9 . .
C18 C22 C21 120.0(5) . .
C18 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
O2 C23 Cd1 60.4(2) . .
O2 C23 C24 117.9(4) . .
O3 C23 Cd1 60.1(2) . .
O3 C23 O2 120.5(4) . .
O3 C23 C24 121.2(4) . .
C24 C23 Cd1 173.3(3) . .
C25 C24 C23 115.9(3) . .
C25 C24 C29 118.9(4) . .
C29 C24 C23 125.3(4) . .
C24 C25 H25 118.8 . .
C24 C25 C26 122.3(4) . .
C26 C25 H25 118.8 . .
C25 C26 C27 117.9(4) . .
C25 C26 C30 120.4(4) . .
C27 C26 C30 121.6(4) . .
C26 C27 H27 120.2 . .
C28 C27 C26 119.7(4) . .
C28 C27 H27 120.2 . .
C27 C28 H28 118.8 . .
C29 C28 C27 122.3(4) . .
C29 C28 H28 118.8 . .
C24 C29 C36 119.9(4) . .
C28 C29 C24 118.8(4) . .
C28 C29 C36 121.2(4) . .
C31 C30 C26 120.4(4) . .
C35 C30 C26 120.9(3) . .
C35 C30 C31 118.7(4) . .
C30 C31 H31 119.5 . .
C32 C31 C30 120.9(4) . .
C32 C31 H31 119.5 . .
C31 C32 C37 121.4(4) . .
C33 C32 C31 119.7(3) . .
C33 C32 C37 119.0(4) . .
C32 C33 H33 119.7 . .
C32 C33 C34 120.6(4) . .
C34 C33 H33 119.7 . .
C33 C34 C38 119.8(4) . .
C35 C34 C33 119.4(4) . .
C35 C34 C38 120.7(3) . .
C30 C35 H35 119.6 . .
C34 C35 C30 120.7(4) . .
C34 C35 H35 119.6 . .
O4 C36 O5 123.8(4) . .
O4 C36 C29 123.0(4) . .
O5 C36 C29 113.2(4) . .
O8 C37 Cd1 58.78(19) . 2_657
O8 C37 C32 119.2(3) . .
O9 C37 Cd1 61.8(2) . 2_657
O9 C37 O8 120.6(4) . .
O9 C37 C32 120.1(4) . .
C32 C37 Cd1 177.6(3) . 2_657
O6 C38 O7 122.6(4) . .
O6 C38 C34 125.1(4) . .
O7 C38 C34 112.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.285(4) .
Cd1 O1 2.219(3) .
Cd1 O2 2.313(3) .
Cd1 O3 2.309(3) .
Cd1 O8 2.329(3) 2_657
Cd1 O9 2.396(3) 2_657
Cd1 C23 2.660(4) .
Cd1 C37 2.718(4) 2_657
N1 C1 1.335(6) .
N1 C5 1.328(6) .
N2 C20 1.316(7) .
N2 C21 1.329(6) .
O1 H1A 0.8504 .
O1 H1B 0.8503 .
O2 C23 1.270(5) .
O3 C23 1.234(5) .
O4 C36 1.204(5) .
O5 H5 0.8200 .
O5 C36 1.320(5) .
O6 C38 1.186(5) .
O7 H7 0.8200 .
O7 C38 1.304(5) .
O8 Cd1 2.329(2) 2_657
O8 C37 1.257(5) .
O9 Cd1 2.396(3) 2_657
O9 C37 1.251(5) .
C1 H1 0.9300 .
C1 C2 1.370(7) .
C2 H2 0.9300 .
C2 C3 1.385(7) .
C3 C4 1.380(6) .
C3 C6 1.473(6) .
C4 H4 0.9300 .
C4 C5 1.355(7) .
C5 H5A 0.9300 .
C6 C7 1.385(6) .
C6 C11 1.380(7) .
C7 H7A 0.9300 .
C7 C8 1.398(7) .
C8 H8 0.9300 .
C8 C9 1.377(7) .
C9 C10 1.380(6) .
C9 C12 1.479(6) .
C10 H10 0.9300 .
C10 C11 1.374(7) .
C11 H11 0.9300 .
C12 C13 1.402(6) .
C12 C17 1.390(6) .
C13 H13 0.9300 .
C13 C14 1.383(6) .
C14 H14 0.9300 .
C14 C15 1.390(6) .
C15 C16 1.393(6) .
C15 C18 1.482(6) .
C16 H16 0.9300 .
C16 C17 1.370(6) .
C17 H17 0.9300 .
C18 C19 1.374(6) .
C18 C22 1.379(7) .
C19 H19 0.9300 .
C19 C20 1.376(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C21 C22 1.379(7) .
C22 H22 0.9300 .
C23 C24 1.490(6) .
C24 C25 1.382(6) .
C24 C29 1.400(5) .
C25 H25 0.9300 .
C25 C26 1.395(6) .
C26 C27 1.394(5) .
C26 C30 1.487(6) .
C27 H27 0.9300 .
C27 C28 1.379(6) .
C28 H28 0.9300 .
C28 C29 1.375(6) .
C29 C36 1.491(6) .
C30 C31 1.399(5) .
C30 C35 1.393(6) .
C31 H31 0.9300 .
C31 C32 1.380(6) .
C32 C33 1.377(5) .
C32 C37 1.501(5) .
C33 H33 0.9300 .
C33 C34 1.397(5) .
C34 C35 1.383(6) .
C34 C38 1.484(6) .
C35 H35 0.9300 .
C37 Cd1 2.718(4) 2_657
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
Cd1 N1 C1 C2 170.8(4) . . . .
Cd1 N1 C5 C4 -171.1(4) . . . .
Cd1 O2 C23 O3 -0.8(4) . . . .
Cd1 O2 C23 C24 172.7(3) . . . .
Cd1 O3 C23 O2 0.8(4) . . . .
Cd1 O3 C23 C24 -172.4(3) . . . .
Cd1 O8 C37 O9 -0.1(4) 2_657 . . .
Cd1 O8 C37 C32 -178.5(3) 2_657 . . .
Cd1 O9 C37 O8 0.1(4) 2_657 . . .
Cd1 O9 C37 C32 178.5(3) 2_657 . . .
Cd1 C23 C24 C25 -6(3) . . . .
Cd1 C23 C24 C29 175(2) . . . .
N1 Cd1 O2 C23 80.6(3) . . . .
N1 Cd1 O3 C23 -113.0(3) . . . .
N1 Cd1 C23 O2 -108.2(3) . . . .
N1 Cd1 C23 O3 71.0(3) . . . .
N1 Cd1 C23 C24 175(2) . . . .
N1 C1 C2 C3 -0.3(9) . . . .
N2 C21 C22 C18 1.8(9) . . . .
O1 Cd1 N1 C1 -80.0(4) . . . .
O1 Cd1 N1 C5 90.6(4) . . . .
O1 Cd1 O2 C23 174.7(2) . . . .
O1 Cd1 O3 C23 -10.9(4) . . . .
O1 Cd1 C23 O2 -6.1(3) . . . .
O1 Cd1 C23 O3 173.1(2) . . . .
O1 Cd1 C23 C24 -83(2) . . . .
O2 Cd1 N1 C1 12.4(4) . . . .
O2 Cd1 N1 C5 -177.0(3) . . . .
O2 Cd1 O3 C23 -0.4(2) . . . .
O2 Cd1 C23 O3 179.2(4) . . . .
O2 Cd1 C23 C24 -77(2) . . . .
O2 C23 C24 C25 -79.6(5) . . . .
O2 C23 C24 C29 101.8(5) . . . .
O3 Cd1 N1 C1 67.4(4) . . . .
O3 Cd1 N1 C5 -122.0(4) . . . .
O3 Cd1 O2 C23 0.4(2) . . . .
O3 Cd1 C23 O2 -179.2(4) . . . .
O3 Cd1 C23 C24 104(3) . . . .
O3 C23 C24 C25 93.8(5) . . . .
O3 C23 C24 C29 -84.9(5) . . . .
O8 Cd1 N1 C1 -173.6(4) 2_657 . . .
O8 Cd1 N1 C5 -3.0(4) 2_657 . . .
O8 Cd1 O2 C23 -85.0(3) 2_657 . . .
O8 Cd1 O3 C23 151.5(2) 2_657 . . .
O8 Cd1 C23 O2 138.5(2) 2_657 . . .
O8 Cd1 C23 O3 -42.2(3) 2_657 . . .
O8 Cd1 C23 C24 62(3) 2_657 . . .
O9 Cd1 N1 C1 175.8(3) 2_657 . . .
O9 Cd1 N1 C5 -13.6(5) 2_657 . . .
O9 Cd1 O2 C23 -90.4(2) 2_657 . . .
O9 Cd1 O3 C23 98.1(2) 2_657 . . .
O9 Cd1 C23 O2 94.8(2) 2_657 . . .
O9 Cd1 C23 O3 -86.0(2) 2_657 . . .
O9 Cd1 C23 C24 18(2) 2_657 . . .
C1 N1 C5 C4 0.2(8) . . . .
C1 C2 C3 C4 0.6(8) . . . .
C1 C2 C3 C6 -175.7(5) . . . .
C2 C3 C4 C5 -0.6(7) . . . .
C2 C3 C6 C7 -33.4(7) . . . .
C2 C3 C6 C11 145.1(5) . . . .
C3 C4 C5 N1 0.2(8) . . . .
C3 C6 C7 C8 178.5(4) . . . .
C3 C6 C11 C10 -177.3(5) . . . .
C4 C3 C6 C7 150.5(5) . . . .
C4 C3 C6 C11 -31.0(7) . . . .
C5 N1 C1 C2 -0.2(8) . . . .
C6 C3 C4 C5 175.8(5) . . . .
C6 C7 C8 C9 -2.0(7) . . . .
C7 C6 C11 C10 1.2(7) . . . .
C7 C8 C9 C10 2.6(7) . . . .
C7 C8 C9 C12 -176.0(4) . . . .
C8 C9 C10 C11 -1.4(7) . . . .
C8 C9 C12 C13 -22.5(7) . . . .
C8 C9 C12 C17 156.6(4) . . . .
C9 C10 C11 C6 -0.5(8) . . . .
C9 C12 C13 C14 179.6(4) . . . .
C9 C12 C17 C16 -178.3(4) . . . .
C10 C9 C12 C13 158.9(4) . . . .
C10 C9 C12 C17 -22.0(6) . . . .
C11 C6 C7 C8 0.0(7) . . . .
C12 C9 C10 C11 177.2(5) . . . .
C12 C13 C14 C15 -1.2(7) . . . .
C13 C12 C17 C16 0.8(7) . . . .
C13 C14 C15 C16 0.6(6) . . . .
C13 C14 C15 C18 179.4(4) . . . .
C14 C15 C16 C17 0.8(6) . . . .
C14 C15 C18 C19 19.7(7) . . . .
C14 C15 C18 C22 -160.9(5) . . . .
C15 C16 C17 C12 -1.5(7) . . . .
C15 C18 C19 C20 179.8(5) . . . .
C15 C18 C22 C21 179.4(5) . . . .
C16 C15 C18 C19 -161.5(5) . . . .
C16 C15 C18 C22 17.8(7) . . . .
C17 C12 C13 C14 0.5(6) . . . .
C18 C15 C16 C17 -178.1(4) . . . .
C18 C19 C20 N2 -0.1(10) . . . .
C19 C18 C22 C21 -1.2(7) . . . .
C20 N2 C21 C22 -1.4(8) . . . .
C21 N2 C20 C19 0.5(9) . . . .
C22 C18 C19 C20 0.4(8) . . . .
C23 Cd1 N1 C1 41.3(4) . . . .
C23 Cd1 N1 C5 -148.0(4) . . . .
C23 C24 C25 C26 179.4(4) . . . .
C23 C24 C29 C28 179.6(4) . . . .
C23 C24 C29 C36 -3.8(6) . . . .
C24 C25 C26 C27 1.8(6) . . . .
C24 C25 C26 C30 -178.4(4) . . . .
C24 C29 C36 O4 -7.9(7) . . . .
C24 C29 C36 O5 173.7(4) . . . .
C25 C24 C29 C28 1.1(6) . . . .
C25 C24 C29 C36 177.6(4) . . . .
C25 C26 C27 C28 -1.0(6) . . . .
C25 C26 C30 C31 -32.9(6) . . . .
C25 C26 C30 C35 144.3(4) . . . .
C26 C27 C28 C29 0.2(7) . . . .
C26 C30 C31 C32 177.5(4) . . . .
C26 C30 C35 C34 -178.1(4) . . . .
C27 C26 C30 C31 146.8(4) . . . .
C27 C26 C30 C35 -36.0(6) . . . .
C27 C28 C29 C24 -0.2(7) . . . .
C27 C28 C29 C36 -176.7(4) . . . .
C28 C29 C36 O4 168.5(4) . . . .
C28 C29 C36 O5 -9.9(6) . . . .
C29 C24 C25 C26 -1.9(6) . . . .
C30 C26 C27 C28 179.3(4) . . . .
C30 C31 C32 C33 0.9(6) . . . .
C30 C31 C32 C37 -177.8(3) . . . .
C31 C30 C35 C34 -0.8(6) . . . .
C31 C32 C33 C34 -1.5(6) . . . .
C31 C32 C37 Cd1 147(7) . . . 2_657
C31 C32 C37 O8 179.3(4) . . . .
C31 C32 C37 O9 0.8(6) . . . .
C32 C33 C34 C35 0.9(6) . . . .
C32 C33 C34 C38 -176.9(4) . . . .
C33 C32 C37 Cd1 -32(7) . . . 2_657
C33 C32 C37 O8 0.5(6) . . . .
C33 C32 C37 O9 -177.9(4) . . . .
C33 C34 C35 C30 0.3(6) . . . .
C33 C34 C38 O6 177.9(4) . . . .
C33 C34 C38 O7 -2.1(6) . . . .
C35 C30 C31 C32 0.2(6) . . . .
C35 C34 C38 O6 0.2(7) . . . .
C35 C34 C38 O7 -179.8(4) . . . .
C37 Cd1 N1 C1 -177.3(4) 2_657 . . .
C37 Cd1 N1 C5 -6.7(4) 2_657 . . .
C37 Cd1 O2 C23 -88.8(3) 2_657 . . .
C37 Cd1 O3 C23 123.0(2) 2_657 . . .
C37 Cd1 C23 O2 111.5(2) 2_657 . . .
C37 Cd1 C23 O3 -69.3(3) 2_657 . . .
C37 Cd1 C23 C24 35(3) 2_657 . . .
C37 C32 C33 C34 177.3(3) . . . .
C38 C34 C35 C30 178.0(4) . . . .
