#------------------------------------------------------------------------------
#$Date: 2022-05-06 18:26:22 +0300 (Fri, 06 May 2022) $
#$Revision: 275110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/13/7111366.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111366
loop_
_publ_author_name
'Bi, Wenhua'
'Cao, Rong'
'Sun, Daofeng'
'Yuan, Daqiang'
'Li, Xing'
'Wang, Yanqin'
'Li, Xiaoju'
'Hong, Maochun'
_publ_section_title
;
 Isomer separation, conformation control of flexible
 cyclohexanedicarboxylate ligand in cadmium complexes
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   18
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2104
_journal_page_last               2105
_journal_paper_doi               10.1039/b407405j
_journal_year                    2004
_chemical_formula_sum            'C40 H43 Cd2 N4 O11.5'
_chemical_formula_weight         988.58
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.8330(10)
_cell_angle_beta                 113.6790(10)
_cell_angle_gamma                90.2230(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6798(2)
_cell_length_b                   13.00600(10)
_cell_length_c                   14.1926(3)
_cell_measurement_reflns_used    3677
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.57
_cell_volume                     1974.13(6)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10216
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .5987
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             998
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_gt           0.0552
_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)+(0.0414P)²+7.1457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4584
_reflns_number_total             6850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407405jsup1.cif
_cod_data_source_block           bb_2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40 H43 Cd2 N4 O11.50'
_cod_database_code               7111366
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.1014
#END Tags that were not found in dictionaries
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
Cd1 Cd 0.15250(5) 0.45628(4) 0.49373(4) 0.03542(17) Uani 1 1 d .
Cd2 Cd 0.55452(5) -0.04141(4) 0.89608(4) 0.03440(17) Uani 1 1 d .
O1 O 0.2484(5) 0.3374(4) 0.6370(4) 0.0609(16) Uani 1 1 d .
O2 O 0.2888(5) 0.5022(4) 0.6581(4) 0.0524(14) Uani 1 1 d .
O3 O 0.6330(5) 0.1417(4) 0.8999(4) 0.0471(13) Uani 1 1 d .
O4 O 0.5102(5) 0.1010(4) 0.9755(4) 0.0424(12) Uani 1 1 d .
O5 O 0.3889(5) 0.0061(4) 0.7451(4) 0.0539(15) Uani 1 1 d .
O6 O 0.3924(5) -0.1555(4) 0.7845(4) 0.0609(16) Uani 1 1 d .
O7 O 0.1701(5) -0.3642(4) 0.4387(4) 0.0493(14) Uani 1 1 d .
O8 O 0.0353(4) -0.3987(4) 0.5037(4) 0.0463(13) Uani 1 1 d .
O9 O 0.6495(10) 0.1671(6) 0.7078(7) 0.123(3) Uani 1 1 d .
O10 O -0.3530(8) 0.8450(5) 0.4014(5) 0.101(3) Uani 1 1 d .
O11 O 0.2007(11) -0.3481(7) 0.2468(8) 0.157(4) Uani 1 1 d .
O12 O 0.365(3) 0.645(2) 0.8004(18) 0.209(12) Uani 0.50 1 d P
N1 N 0.6812(6) -0.0867(5) 0.8082(5) 0.0408(15) Uani 1 1 d .
N2 N 0.7534(5) -0.0816(4) 1.0157(4) 0.0375(14) Uani 1 1 d .
N3 N 0.3053(6) 0.3985(5) 0.4374(5) 0.0463(16) Uani 1 1 d .
N4 N 0.0595(6) 0.4249(5) 0.3153(5) 0.0410(15) Uani 1 1 d .
C1 C 0.3021(7) 0.4134(7) 0.6938(6) 0.0446(19) Uani 1 1 d .
C2 C 0.3911(7) 0.3980(6) 0.8051(5) 0.0410(18) Uani 1 1 d .
H2 H 0.4005 0.4654 0.8424 0.049 Uiso 1 1 calc R
C3 C 0.5195(6) 0.3678(6) 0.8108(6) 0.0410(18) Uani 1 1 d .
H3A H 0.5506 0.4214 0.7779 0.049 Uiso 1 1 calc R
H3B H 0.5120 0.3025 0.7720 0.049 Uiso 1 1 calc R
C4 C 0.3429(7) 0.3201(6) 0.8587(6) 0.048(2) Uani 1 1 d .
H4A H 0.3316 0.2525 0.8229 0.057 Uiso 1 1 calc R
H4B H 0.2608 0.3421 0.8563 0.057 Uiso 1 1 calc R
C5 C 0.6139(8) 0.3546(6) 0.9222(6) 0.053(2) Uani 1 1 d .
H5A H 0.6937 0.3292 0.9222 0.063 Uiso 1 1 calc R
H5B H 0.6305 0.4222 0.9584 0.063 Uiso 1 1 calc R
C6 C 0.4360(8) 0.3101(6) 0.9713(6) 0.051(2) Uani 1 1 d .
H6A H 0.4421 0.3766 1.0079 0.061 Uiso 1 1 calc R
H6B H 0.4043 0.2578 1.0051 0.061 Uiso 1 1 calc R
C7 C 0.5658(7) 0.2793(6) 0.9799(5) 0.0437(19) Uani 1 1 d .
H7 H 0.6230 0.2862 1.0543 0.052 Uiso 1 1 calc R
C8 C 0.5700(6) 0.1680(6) 0.9493(5) 0.0353(17) Uani 1 1 d .
C9 C 0.3407(7) -0.0826(6) 0.7265(6) 0.0402(18) Uani 1 1 d .
C10 C 0.2234(6) -0.1000(6) 0.6308(5) 0.0393(18) Uani 1 1 d .
H10 H 0.1793 -0.0328 0.6121 0.047 Uiso 1 1 calc R
C11 C 0.2573(7) -0.1350(6) 0.5405(5) 0.0431(19) Uani 1 1 d .
H11A H 0.3119 -0.0825 0.5292 0.052 Uiso 1 1 calc R
H11B H 0.3041 -0.2002 0.5581 0.052 Uiso 1 1 calc R
C12 C 0.1331(7) -0.1773(7) 0.6445(6) 0.050(2) Uani 1 1 d .
H12A H 0.1745 -0.2448 0.6628 0.060 Uiso 1 1 calc R
H12B H 0.1111 -0.1540 0.7017 0.060 Uiso 1 1 calc R
C13 C 0.1394(7) -0.1506(6) 0.4419(5) 0.046(2) Uani 1 1 d .
H13A H 0.0991 -0.0833 0.4196 0.055 Uiso 1 1 calc R
H13B H 0.1631 -0.1780 0.3869 0.055 Uiso 1 1 calc R
C14 C 0.0151(7) -0.1895(6) 0.5474(6) 0.051(2) Uani 1 1 d .
H14A H -0.0293 -0.1232 0.5315 0.061 Uiso 1 1 calc R
H14B H -0.0408 -0.2410 0.5585 0.061 Uiso 1 1 calc R
C15 C 0.0459(6) -0.2244(5) 0.4561(5) 0.0355(17) Uani 1 1 d .
H15 H -0.0333 -0.2207 0.3928 0.043 Uiso 1 1 calc R
C16 C 0.0873(6) -0.3353(5) 0.4666(5) 0.0326(16) Uani 1 1 d .
C17 C 0.6448(8) -0.0910(6) 0.7073(6) 0.052(2) Uani 1 1 d .
H17 H 0.5599 -0.0774 0.6650 0.063 Uiso 1 1 calc R
C18 C 0.7267(10) -0.1148(7) 0.6600(7) 0.064(3) Uani 1 1 d .
H18 H 0.6975 -0.1174 0.5872 0.077 Uiso 1 1 calc R
C19 C 0.8479(9) -0.1340(7) 0.7200(8) 0.062(3) Uani 1 1 d .
H19 H 0.9045 -0.1489 0.6889 0.074 Uiso 1 1 calc R
C20 C 0.8911(8) -0.1321(6) 0.8280(7) 0.052(2) Uani 1 1 d .
C21 C 1.0153(9) -0.1515(6) 0.8956(8) 0.060(2) Uani 1 1 d .
H21 H 1.0747 -0.1679 0.8677 0.072 Uiso 1 1 calc R
C22 C 1.0523(8) -0.1474(7) 0.9978(8) 0.063(3) Uani 1 1 d .
H22 H 1.1371 -0.1607 1.0410 0.075 Uiso 1 1 calc R
C23 C 0.9651(7) -0.1231(6) 1.0432(6) 0.047(2) Uani 1 1 d .
C24 C 0.9973(8) -0.1178(7) 1.1487(7) 0.064(3) Uani 1 1 d .
H24 H 1.0811 -0.1302 1.1948 0.076 Uiso 1 1 calc R
C25 C 0.9107(7) -0.0950(7) 1.1864(6) 0.053(2) Uani 1 1 d .
H25 H 0.9324 -0.0921 1.2584 0.064 Uiso 1 1 calc R
C26 C 0.7862(8) -0.0756(6) 1.1156(6) 0.049(2) Uani 1 1 d .
H26 H 0.7252 -0.0578 1.1413 0.058 Uiso 1 1 calc R
C27 C 0.8398(6) -0.1033(5) 0.9775(6) 0.0374(17) Uani 1 1 d .
C28 C 0.8050(7) -0.1088(5) 0.8702(6) 0.0387(18) Uani 1 1 d .
C29 C 0.4248(7) 0.3821(6) 0.4969(7) 0.053(2) Uani 1 1 d .
H29 H 0.4506 0.3864 0.5694 0.064 Uiso 1 1 calc R
C30 C 0.5126(8) 0.3592(7) 0.4586(9) 0.064(3) Uani 1 1 d .
H30 H 0.5965 0.3462 0.5041 0.077 Uiso 1 1 calc R
C31 C 0.4786(9) 0.3552(7) 0.3548(9) 0.070(3) Uani 1 1 d .
H31 H 0.5391 0.3405 0.3276 0.084 Uiso 1 1 calc R
C32 C 0.3540(9) 0.3727(6) 0.2883(8) 0.058(2) Uani 1 1 d .
C33 C 0.3099(11) 0.3680(7) 0.1790(8) 0.071(3) Uani 1 1 d .
H33 H 0.3674 0.3540 0.1485 0.085 Uiso 1 1 calc R
C34 C 0.1911(11) 0.3824(7) 0.1190(8) 0.070(3) Uani 1 1 d .
H34 H 0.1654 0.3786 0.0464 0.084 Uiso 1 1 calc R
C35 C 0.0984(8) 0.4039(6) 0.1611(6) 0.048(2) Uani 1 1 d .
C36 C -0.0288(10) 0.4152(7) 0.1023(7) 0.068(3) Uani 1 1 d .
H36 H -0.0609 0.4102 0.0293 0.081 Uiso 1 1 calc R
C37 C -0.1074(9) 0.4335(7) 0.1511(7) 0.066(3) Uani 1 1 d .
H37 H -0.1939 0.4442 0.1117 0.080 Uiso 1 1 calc R
C38 C -0.0606(8) 0.4365(7) 0.2585(7) 0.054(2) Uani 1 1 d .
H38 H -0.1164 0.4472 0.2912 0.065 Uiso 1 1 calc R
C39 C 0.1389(7) 0.4083(5) 0.2686(6) 0.0373(18) Uani 1 1 d .
C40 C 0.2700(7) 0.3932(5) 0.3328(7) 0.045(2) 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
O2 Cd1 O8 109.49(19) . 2_556
O2 Cd1 N4 164.1(2) . .
O8 Cd1 N4 86.4(2) 2_556 .
O2 Cd1 N3 96.4(2) . .
O8 Cd1 N3 138.8(2) 2_556 .
N4 Cd1 N3 70.7(2) . .
O2 Cd1 O8 85.83(18) . 1_565
O8 Cd1 O8 71.5(2) 2_556 1_565
N4 Cd1 O8 99.27(19) . 1_565
N3 Cd1 O8 144.0(2) . 1_565
O2 Cd1 O1 54.45(19) . .
O8 Cd1 O1 84.38(19) 2_556 .
N4 Cd1 O1 130.6(2) . .
N3 Cd1 O1 85.5(2) . .
O8 Cd1 O1 122.99(19) 1_565 .
O2 Cd1 O7 88.80(19) . 1_565
O8 Cd1 O7 119.86(17) 2_556 1_565
N4 Cd1 O7 82.57(19) . 1_565
N3 Cd1 O7 91.3(2) . 1_565
O8 Cd1 O7 52.73(16) 1_565 1_565
O1 Cd1 O7 142.30(18) . 1_565
O2 Cd1 C1 27.1(2) . .
O8 Cd1 C1 97.3(2) 2_556 .
N4 Cd1 C1 155.4(2) . .
N3 Cd1 C1 91.6(2) . .
O8 Cd1 C1 104.9(2) 1_565 .
O1 Cd1 C1 27.4(2) . .
O7 Cd1 C1 115.6(2) 1_565 .
O4 Cd2 N2 100.79(19) . .
O4 Cd2 O5 87.62(18) . .
N2 Cd2 O5 162.6(2) . .
O4 Cd2 N1 139.51(19) . .
N2 Cd2 N1 70.9(2) . .
O5 Cd2 N1 92.8(2) . .
O4 Cd2 O4 72.06(19) . 2_657
N2 Cd2 O4 83.79(19) . 2_657
O5 Cd2 O4 113.44(19) . 2_657
N1 Cd2 O4 141.67(19) . 2_657
O4 Cd2 O6 121.8(2) . .
N2 Cd2 O6 128.7(2) . .
O5 Cd2 O6 54.75(19) . .
N1 Cd2 O6 90.0(2) . .
O4 Cd2 O6 83.84(19) 2_657 .
O4 Cd2 O3 52.97(16) . .
N2 Cd2 O3 87.84(19) . .
O5 Cd2 O3 85.12(18) . .
N1 Cd2 O3 86.69(19) . .
O4 Cd2 O3 121.48(17) 2_657 .
O6 Cd2 O3 139.53(18) . .
O4 Cd2 C9 105.5(2) . .
N2 Cd2 C9 153.1(2) . .
O5 Cd2 C9 27.4(2) . .
N1 Cd2 C9 92.1(2) . .
O4 Cd2 C9 99.0(2) 2_657 .
O6 Cd2 C9 27.4(2) . .
O3 Cd2 C9 112.4(2) . .
C1 O1 Cd1 88.7(5) . .
C1 O2 Cd1 96.2(5) . .
C8 O3 Cd2 88.5(4) . .
C8 O4 Cd2 98.5(4) . .
C8 O4 Cd2 147.4(5) . 2_657
Cd2 O4 Cd2 107.94(19) . 2_657
C9 O5 Cd2 94.1(5) . .
C9 O6 Cd2 90.7(5) . .
C16 O7 Cd1 90.6(4) . 1_545
C16 O8 Cd1 146.0(4) . 2_556
C16 O8 Cd1 96.5(4) . 1_545
Cd1 O8 Cd1 108.5(2) 2_556 1_545
C17 N1 C28 118.7(7) . .
C17 N1 Cd2 125.7(5) . .
C28 N1 Cd2 115.6(5) . .
C26 N2 C27 120.0(7) . .
C26 N2 Cd2 123.4(5) . .
C27 N2 Cd2 116.3(5) . .
C29 N3 C40 117.6(7) . .
C29 N3 Cd1 125.8(6) . .
C40 N3 Cd1 116.1(5) . .
C38 N4 C39 119.3(7) . .
C38 N4 Cd1 123.8(5) . .
C39 N4 Cd1 116.2(5) . .
O2 C1 O1 120.6(7) . .
O2 C1 C2 118.8(7) . .
O1 C1 C2 120.4(7) . .
O2 C1 Cd1 56.7(4) . .
O1 C1 Cd1 64.0(4) . .
C2 C1 Cd1 175.2(6) . .
C4 C2 C1 112.8(6) . .
C4 C2 C3 110.7(6) . .
C1 C2 C3 110.1(6) . .
C4 C2 H2 107.7 . .
C1 C2 H2 107.7 . .
C3 C2 H2 107.7 . .
C2 C3 C5 111.9(6) . .
C2 C3 H3A 109.2 . .
C5 C3 H3A 109.2 . .
C2 C3 H3B 109.2 . .
C5 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C2 C4 C6 110.0(6) . .
C2 C4 H4A 109.7 . .
C6 C4 H4A 109.7 . .
C2 C4 H4B 109.7 . .
C6 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C7 C5 C3 111.7(6) . .
C7 C5 H5A 109.3 . .
C3 C5 H5A 109.3 . .
C7 C5 H5B 109.3 . .
C3 C5 H5B 109.3 . .
H5A C5 H5B 107.9 . .
C7 C6 C4 112.0(6) . .
C7 C6 H6A 109.2 . .
C4 C6 H6A 109.2 . .
C7 C6 H6B 109.2 . .
C4 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C8 C7 C5 113.7(7) . .
C8 C7 C6 112.2(6) . .
C5 C7 C6 110.6(6) . .
C8 C7 H7 106.6 . .
C5 C7 H7 106.6 . .
C6 C7 H7 106.6 . .
O3 C8 O4 120.0(7) . .
O3 C8 C7 120.8(7) . .
O4 C8 C7 119.3(7) . .
O6 C9 O5 120.4(7) . .
O6 C9 C10 120.9(7) . .
O5 C9 C10 118.7(7) . .
O6 C9 Cd2 62.0(4) . .
O5 C9 Cd2 58.5(4) . .
C10 C9 Cd2 177.1(6) . .
C9 C10 C12 113.5(6) . .
C9 C10 C11 110.0(6) . .
C12 C10 C11 109.8(6) . .
C9 C10 H10 107.8 . .
C12 C10 H10 107.8 . .
C11 C10 H10 107.8 . .
C13 C11 C10 110.7(6) . .
C13 C11 H11A 109.5 . .
C10 C11 H11A 109.5 . .
C13 C11 H11B 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C14 C12 C10 111.5(7) . .
C14 C12 H12A 109.3 . .
C10 C12 H12A 109.3 . .
C14 C12 H12B 109.3 . .
C10 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
C15 C13 C11 112.4(6) . .
C15 C13 H13A 109.1 . .
C11 C13 H13A 109.1 . .
C15 C13 H13B 109.1 . .
C11 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
C12 C14 C15 110.8(6) . .
C12 C14 H14A 109.5 . .
C15 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C16 C15 C13 113.3(6) . .
C16 C15 C14 111.1(6) . .
C13 C15 C14 110.8(6) . .
C16 C15 H15 107.1 . .
C13 C15 H15 107.1 . .
C14 C15 H15 107.1 . .
O7 C16 O8 120.1(7) . .
O7 C16 C15 121.0(6) . .
O8 C16 C15 118.8(6) . .
N1 C17 C18 122.7(8) . .
N1 C17 H17 118.7 . .
C18 C17 H17 118.7 . .
C19 C18 C17 118.9(9) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C18 C19 C20 120.8(8) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C28 C20 C21 118.2(8) . .
C28 C20 C19 117.6(8) . .
C21 C20 C19 124.3(8) . .
C22 C21 C20 122.1(8) . .
C22 C21 H21 119.0 . .
C20 C21 H21 119.0 . .
C21 C22 C23 120.7(8) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C27 117.7(8) . .
C24 C23 C22 123.6(8) . .
C27 C23 C22 118.6(8) . .
C25 C24 C23 120.7(8) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 118.5(8) . .
C24 C25 H25 120.8 . .
C26 C25 H25 120.8 . .
N2 C26 C25 121.8(8) . .
N2 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
N2 C27 C28 120.1(7) . .
N2 C27 C23 121.2(7) . .
C28 C27 C23 118.6(7) . .
N1 C28 C20 121.4(7) . .
N1 C28 C27 116.8(7) . .
C20 C28 C27 121.8(8) . .
N3 C29 C30 123.1(9) . .
N3 C29 H29 118.4 . .
C30 C29 H29 118.4 . .
C31 C30 C29 119.6(9) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C32 119.7(9) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C40 C32 C31 117.3(9) . .
C40 C32 C33 119.1(9) . .
C31 C32 C33 123.5(9) . .
C34 C33 C32 121.7(9) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C33 C34 C35 121.7(9) . .
C33 C34 H34 119.1 . .
C35 C34 H34 119.1 . .
C36 C35 C39 117.5(8) . .
C36 C35 C34 124.5(8) . .
C39 C35 C34 117.9(8) . .
C37 C36 C35 119.1(8) . .
C37 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
C36 C37 C38 120.3(8) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
N4 C38 C37 121.3(8) . .
N4 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
N4 C39 C35 122.5(7) . .
N4 C39 C40 118.2(7) . .
C35 C39 C40 119.3(8) . .
N3 C40 C32 122.5(8) . .
N3 C40 C39 117.2(7) . .
C32 C40 C39 120.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.302(5) .
Cd1 O8 2.329(5) 2_556
Cd1 N4 2.348(6) .
Cd1 N3 2.352(6) .
Cd1 O8 2.370(5) 1_565
Cd1 O1 2.460(5) .
Cd1 O7 2.507(5) 1_565
Cd1 C1 2.738(8) .
Cd2 O4 2.321(5) .
Cd2 N2 2.328(6) .
Cd2 O5 2.331(5) .
Cd2 N1 2.358(6) .
Cd2 O4 2.374(5) 2_657
Cd2 O6 2.408(5) .
Cd2 O3 2.541(5) .
Cd2 C9 2.728(8) .
O1 C1 1.260(9) .
O2 C1 1.253(9) .
O3 C8 1.249(8) .
O4 C8 1.265(8) .
O4 Cd2 2.374(5) 2_657
O5 C9 1.259(9) .
O6 C9 1.254(9) .
O7 C16 1.241(8) .
O7 Cd1 2.507(5) 1_545
O8 C16 1.262(8) .
O8 Cd1 2.329(5) 2_556
O8 Cd1 2.370(5) 1_545
N1 C17 1.320(9) .
N1 C28 1.392(9) .
N2 C26 1.313(9) .
N2 C27 1.352(9) .
N3 C29 1.329(10) .
N3 C40 1.372(10) .
N4 C38 1.318(9) .
N4 C39 1.356(9) .
C1 C2 1.519(10) .
C2 C4 1.511(10) .
C2 C3 1.522(10) .
C2 H2 1.0000 .
C3 C5 1.535(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C6 1.537(10) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C7 1.527(10) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.528(11) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.512(10) .
C7 H7 1.0000 .
C9 C10 1.506(10) .
C10 C12 1.524(10) .
C10 C11 1.548(9) .
C10 H10 1.0000 .
C11 C13 1.529(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C14 1.513(10) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C15 1.525(10) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.540(10) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.513(9) .
C15 H15 1.0000 .
C17 C18 1.405(11) .
C17 H17 0.9500 .
C18 C19 1.353(13) .
C18 H18 0.9500 .
C19 C20 1.407(12) .
C19 H19 0.9500 .
C20 C28 1.395(10) .
C20 C21 1.407(12) .
C21 C22 1.338(12) .
C21 H21 0.9500 .
C22 C23 1.441(11) .
C22 H22 0.9500 .
C23 C24 1.390(11) .
C23 C27 1.411(10) .
C24 C25 1.353(12) .
C24 H24 0.9500 .
C25 C26 1.423(11) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.410(10) .
C29 C30 1.372(11) .
C29 H29 0.9500 .
C30 C31 1.363(13) .
C30 H30 0.9500 .
C31 C32 1.402(13) .
C31 H31 0.9500 .
C32 C40 1.388(11) .
C32 C33 1.425(13) .
C33 C34 1.320(13) .
C33 H33 0.9500 .
C34 C35 1.458(12) .
C34 H34 0.9500 .
C35 C36 1.391(12) .
C35 C39 1.404(10) .
C36 C37 1.374(13) .
C36 H36 0.9500 .
C37 C38 1.398(12) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.449(10) .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-06T18:25:00+03:00
'Updated bibliographic information.'
