#------------------------------------------------------------------------------
#$Date: 2024-05-04 00:31:52 +0200 (Sat 04 de May de 2024) $
#$Revision: 291481 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/85/7248583.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_7248583
loop_
_publ_author_name
'Trofimova, Olesya Yur'evna'
'Meshcheryakova, Irina N.'
'Druzhkov, Nikolai'
'Ershova, Irina V.'
'Maleeva, Aryna Valer'evna'
'Cherkasov, Anton Vladimirovich'
'Yakushev, Ilya'
'Dorovatovskii, Pavel'
'Aysin, Rinat R.'
'Piskunov, Alexandr Vladimirovich'
_publ_section_title
;
 STRUCTURAL DIVERSITY OF CADMIUM COORDINATION POLYMERS BASED ON THE
 EXTENDED ANILATE-TYPE LIGAND
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE00272E
_journal_year                    2024
_chemical_formula_moiety         'C42 H53 Cd N4 O5, [C3 H7 N O]'
_chemical_formula_sum            'C42 H53 Cd N4 O5'
_chemical_formula_weight         806.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-04-01 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                92.456(2)
_cell_angle_beta                 106.837(2)
_cell_angle_gamma                106.896(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0555(7)
_cell_length_b                   13.6937(10)
_cell_length_c                   17.1536(12)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.29
_cell_volume                     2142.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26806
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.084
_diffrn_reflns_theta_max         25.084
_diffrn_reflns_theta_min         2.231
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.7170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0449P)²+3.0645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6039
_reflns_number_total             7552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00272e2.cif
_cod_data_source_block           19
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7248583
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.47447(3) 0.60564(2) 0.33456(2) 0.04030(11) Uani 1 1 d . . . . .
O1 O 0.4472(3) 0.6811(2) 0.44120(16) 0.0489(7) Uani 1 1 d . . . . .
N1 N 0.6855(3) 0.5741(2) 0.40750(18) 0.0332(7) Uani 1 1 d . . . . .
C1 C 0.8014(5) 0.5990(5) 0.3829(3) 0.0774(18) Uani 1 1 d . . . . .
H1 H 0.7998 0.6383 0.3385 0.093 Uiso 1 1 calc R U . . .
O2 O 0.2809(3) 0.6734(2) 0.28953(16) 0.0496(7) Uani 1 1 d . . . . .
N2 N 0.2270(4) 0.9119(4) 0.5263(2) 0.0710(13) Uani 1 1 d . . . . .
C2 C 0.9253(5) 0.5720(5) 0.4172(3) 0.0730(17) Uani 1 1 d . . . . .
H2 H 1.0052 0.5929 0.3961 0.088 Uiso 1 1 calc R U . . .
O3 O 0.2912(3) 0.4473(2) 0.31984(17) 0.0445(7) Uani 1 1 d . . . . .
N3 N 0.2438(3) 0.1754(2) 0.0725(2) 0.0418(8) Uani 1 1 d . . . . .
C3 C 0.9348(4) 0.5160(3) 0.4807(2) 0.0310(8) Uani 1 1 d . . . . .
O4 O 0.4519(3) 0.5115(2) 0.22186(16) 0.0451(7) Uani 1 1 d . . . . .
N4 N 0.5801(4) 0.8497(3) 0.1896(2) 0.0517(9) Uani 1 1 d . . . . .
C4 C 0.8153(5) 0.4910(5) 0.5067(4) 0.0794(18) Uani 1 1 d . . . . .
H4 H 0.8144 0.4523 0.5513 0.095 Uiso 1 1 calc R U . . .
O5 O 0.6080(3) 0.7463(2) 0.28774(18) 0.0525(7) Uani 1 1 d . . . . .
C5 C 0.6952(5) 0.5209(4) 0.4690(3) 0.0731(16) Uani 1 1 d . . . . .
H5 H 0.6141 0.5014 0.4893 0.088 Uiso 1 1 calc R U . . .
C6 C 0.3631(4) 0.7385(4) 0.4313(2) 0.0450(10) Uani 1 1 d . . . . .
C7 C 0.3538(4) 0.8020(4) 0.4930(2) 0.0505(12) Uani 1 1 d . . . . .
C8 C 0.2431(4) 0.8524(4) 0.4704(2) 0.0552(13) Uani 1 1 d . . . . .
C9 C 0.1546(4) 0.8443(4) 0.3838(2) 0.0543(12) Uani 1 1 d . . . . .
H9 H 0.0856 0.8809 0.3719 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1646(4) 0.7892(4) 0.3213(2) 0.0451(10) Uani 1 1 d . . . . .
C11 C 0.2671(4) 0.7302(3) 0.3429(2) 0.0422(10) Uani 1 1 d . . . . .
C12 C 0.4533(5) 0.8197(5) 0.5835(2) 0.0621(15) Uani 1 1 d . . . . .
C13 C 0.5683(6) 0.7637(6) 0.5984(3) 0.106(3) Uani 1 1 d . . . . .
H13A H 0.5190 0.6892 0.5844 0.160 Uiso 1 1 calc R U . . .
H13B H 0.6285 0.7796 0.6564 0.160 Uiso 1 1 calc R U . . .
H13C H 0.6309 0.7865 0.5639 0.160 Uiso 1 1 calc R U . . .
C14 C 0.5394(6) 0.9345(6) 0.6076(3) 0.087(2) Uani 1 1 d . . . . .
H14A H 0.6023 0.9554 0.5731 0.131 Uiso 1 1 calc R U . . .
H14B H 0.6001 0.9472 0.6655 0.131 Uiso 1 1 calc R U . . .
H14C H 0.4710 0.9743 0.5998 0.131 Uiso 1 1 calc R U . . .
C15 C 0.3609(6) 0.7822(6) 0.6403(3) 0.087(2) Uani 1 1 d . . . . .
H15A H 0.2953 0.8234 0.6386 0.130 Uiso 1 1 calc R U . . .
H15B H 0.4258 0.7898 0.6968 0.130 Uiso 1 1 calc R U . . .
H15C H 0.3027 0.7096 0.6218 0.130 Uiso 1 1 calc R U . . .
C16 C 0.0797(4) 0.7873(4) 0.2304(2) 0.0504(11) Uani 1 1 d . . . . .
C17 C -0.0114(6) 0.8603(5) 0.2218(3) 0.085(2) Uani 1 1 d . . . . .
H17A H -0.0858 0.8369 0.2492 0.127 Uiso 1 1 calc R U . . .
H17B H -0.0595 0.8608 0.1634 0.127 Uiso 1 1 calc R U . . .
H17C H 0.0526 0.9300 0.2473 0.127 Uiso 1 1 calc R U . . .
C18 C -0.0209(5) 0.6785(5) 0.1931(3) 0.0747(16) Uani 1 1 d . . . . .
H18A H 0.0373 0.6315 0.1981 0.112 Uiso 1 1 calc R U . . .
H18B H -0.0721 0.6778 0.1349 0.112 Uiso 1 1 calc R U . . .
H18C H -0.0928 0.6563 0.2223 0.112 Uiso 1 1 calc R U . . .
C19 C 0.1904(5) 0.8241(4) 0.1834(2) 0.0525(11) Uani 1 1 d . . . . .
H19A H 0.2529 0.8948 0.2068 0.079 Uiso 1 1 calc R U . . .
H19B H 0.1375 0.8221 0.1253 0.079 Uiso 1 1 calc R U . . .
H19C H 0.2512 0.7788 0.1884 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1116(5) 0.9560(5) 0.5100(2) 0.0693(17) Uani 1 1 d . . . . .
C21 C -0.0357(5) 0.8952(5) 0.4786(3) 0.0674(15) Uani 1 1 d . . . . .
H21 H -0.0599 0.8229 0.4646 0.081 Uiso 1 1 calc R U . . .
C22 C -0.1450(5) 0.9383(5) 0.4678(3) 0.0685(15) Uani 1 1 d . . . . .
H22 H -0.2444 0.8962 0.4451 0.082 Uiso 1 1 calc R U . . .
C23 C 0.2668(4) 0.3876(3) 0.2567(3) 0.0399(9) Uani 1 1 d . . . . .
C24 C 0.1440(4) 0.2926(3) 0.2325(3) 0.0431(10) Uani 1 1 d . . . . .
C25 C 0.1466(4) 0.2250(3) 0.1749(3) 0.0437(10) Uani 1 1 d . . . . .
H25 H 0.0721 0.1599 0.1609 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2566(4) 0.2439(3) 0.1313(2) 0.0383(9) Uani 1 1 d . . . . .
C27 C 0.3777(4) 0.3398(3) 0.1529(2) 0.0371(9) Uani 1 1 d . . . . .
C28 C 0.3722(4) 0.4161(3) 0.2070(2) 0.0372(9) Uani 1 1 d . . . . .
C29 C 0.0200(4) 0.2730(3) 0.2714(3) 0.0550(12) Uani 1 1 d . . . . .
C30 C 0.0749(5) 0.2578(4) 0.3611(3) 0.0696(15) Uani 1 1 d . . . . .
H30A H 0.0992 0.1935 0.3642 0.104 Uiso 1 1 calc R U . . .
H30B H -0.0017 0.2544 0.3865 0.104 Uiso 1 1 calc R U . . .
H30C H 0.1625 0.3158 0.3903 0.104 Uiso 1 1 calc R U . . .
C31 C -0.0382(4) 0.3659(4) 0.2639(3) 0.0573(12) Uani 1 1 d . . . . .
H31A H 0.0406 0.4284 0.2942 0.086 Uiso 1 1 calc R U . . .
H31B H -0.1193 0.3539 0.2868 0.086 Uiso 1 1 calc R U . . .
H31C H -0.0729 0.3744 0.2058 0.086 Uiso 1 1 calc R U . . .
C32 C -0.1083(5) 0.1771(4) 0.2241(4) 0.0778(17) Uani 1 1 d . . . . .
H32A H -0.1379 0.1839 0.1654 0.117 Uiso 1 1 calc R U . . .
H32B H -0.1911 0.1708 0.2448 0.117 Uiso 1 1 calc R U . . .
H32C H -0.0775 0.1156 0.2318 0.117 Uiso 1 1 calc R U . . .
C33 C 0.4955(4) 0.3564(3) 0.1087(2) 0.0373(9) Uani 1 1 d . . . . .
C34 C 0.4272(4) 0.3644(3) 0.0179(2) 0.0446(10) Uani 1 1 d . . . . .
H34A H 0.3491 0.2999 -0.0087 0.067 Uiso 1 1 calc R U . . .
H34B H 0.5026 0.3770 -0.0094 0.067 Uiso 1 1 calc R U . . .
H34C H 0.3862 0.4215 0.0138 0.067 Uiso 1 1 calc R U . . .
C35 C 0.5613(4) 0.2675(3) 0.1170(3) 0.0459(10) Uani 1 1 d . . . . .
H35A H 0.6024 0.2625 0.1753 0.069 Uiso 1 1 calc R U . . .
H35B H 0.6390 0.2808 0.0913 0.069 Uiso 1 1 calc R U . . .
H35C H 0.4846 0.2027 0.0896 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6263(4) 0.4552(3) 0.1457(3) 0.0476(10) Uani 1 1 d . . . . .
H36A H 0.5932 0.5155 0.1362 0.071 Uiso 1 1 calc R U . . .
H36B H 0.7015 0.4577 0.1194 0.071 Uiso 1 1 calc R U . . .
H36C H 0.6672 0.4551 0.2049 0.071 Uiso 1 1 calc R U . . .
C37 C 0.1198(4) 0.0895(3) 0.0384(3) 0.0407(9) Uani 1 1 d . . . . .
C38 C -0.0238(4) 0.0932(3) 0.0126(3) 0.0444(10) Uani 1 1 d . . . . .
H38 H -0.0413 0.1569 0.0204 0.053 Uiso 1 1 calc R U . . .
C39 C -0.1399(4) 0.0057(3) -0.0240(3) 0.0454(10) Uani 1 1 d . . . . .
H39 H -0.2365 0.0100 -0.0399 0.054 Uiso 1 1 calc R U . . .
C40 C 0.5661(6) 0.7591(4) 0.2164(3) 0.0604(12) Uani 1 1 d . . . . .
H40 H 0.5195 0.6994 0.1764 0.073 Uiso 1 1 calc R U . . .
C41 C 0.6421(8) 0.9398(4) 0.2480(4) 0.118(3) Uani 1 1 d . . . . .
H41A H 0.5819 0.9853 0.2343 0.177 Uiso 1 1 calc R U . . .
H41B H 0.7415 0.9756 0.2474 0.177 Uiso 1 1 calc R U . . .
H41C H 0.6461 0.9209 0.3029 0.177 Uiso 1 1 calc R U . . .
C42 C 0.5317(10) 0.8625(5) 0.1044(4) 0.116(3) Uani 1 1 d . . . . .
H42A H 0.4748 0.7952 0.0713 0.174 Uiso 1 1 calc R U . . .
H42B H 0.6171 0.8935 0.0866 0.174 Uiso 1 1 calc R U . . .
H42C H 0.4704 0.9076 0.0971 0.174 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O1 Cd1 O4 167.70(10) . . ?
O1 Cd1 N1 95.22(10) . . ?
O4 Cd1 N1 93.10(10) . . ?
O1 Cd1 O5 101.19(11) . . ?
O4 Cd1 O5 87.66(10) . . ?
N1 Cd1 O5 91.26(11) . . ?
O1 Cd1 O2 70.98(9) . . ?
O4 Cd1 O2 101.63(10) . . ?
N1 Cd1 O2 164.66(10) . . ?
O5 Cd1 O2 85.13(10) . . ?
O1 Cd1 O3 97.61(10) . . ?
O4 Cd1 O3 71.60(9) . . ?
N1 Cd1 O3 103.33(10) . . ?
O5 Cd1 O3 155.00(10) . . ?
O2 Cd1 O3 85.59(10) . . ?
C6 O1 Cd1 120.3(2) . . ?
C5 N1 C1 114.8(4) . . ?
C5 N1 Cd1 124.0(3) . . ?
C1 N1 Cd1 120.8(3) . . ?
N1 C1 C2 124.3(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C11 O2 Cd1 115.2(2) . . ?
C8 N2 C20 122.8(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C23 O3 Cd1 114.2(2) . . ?
C26 N3 C37 123.9(3) . . ?
C2 C3 C4 114.8(4) . . ?
C2 C3 C3 123.0(4) . 2_766 ?
C4 C3 C3 122.1(4) . 2_766 ?
C28 O4 Cd1 119.4(2) . . ?
C40 N4 C41 118.6(4) . . ?
C40 N4 C42 124.0(5) . . ?
C41 N4 C42 117.4(5) . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C40 O5 Cd1 120.0(3) . . ?
N1 C5 C4 124.4(4) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
O1 C6 C7 125.6(3) . . ?
O1 C6 C11 114.2(3) . . ?
C7 C6 C11 120.1(4) . . ?
C6 C7 C8 117.0(3) . . ?
C6 C7 C12 123.4(4) . . ?
C8 C7 C12 119.6(4) . . ?
N2 C8 C7 119.9(3) . . ?
N2 C8 C9 118.9(4) . . ?
C7 C8 C9 121.1(4) . . ?
C10 C9 C8 124.5(4) . . ?
C10 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C9 C10 C11 115.9(3) . . ?
C9 C10 C16 124.1(4) . . ?
C11 C10 C16 120.0(3) . . ?
O2 C11 C10 121.1(3) . . ?
O2 C11 C6 117.7(3) . . ?
C10 C11 C6 121.2(3) . . ?
C14 C12 C13 105.9(5) . . ?
C14 C12 C15 111.0(4) . . ?
C13 C12 C15 106.9(4) . . ?
C14 C12 C7 108.6(4) . . ?
C13 C12 C7 114.0(4) . . ?
C15 C12 C7 110.4(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 109.2(4) . . ?
C18 C16 C19 109.9(4) . . ?
C17 C16 C19 107.7(4) . . ?
C18 C16 C10 110.2(4) . . ?
C17 C16 C10 111.0(3) . . ?
C19 C16 C10 108.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 118.8(4) 2_576 . ?
C22 C20 N2 119.2(5) 2_576 . ?
C21 C20 N2 121.8(6) . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C20 120.3(5) . 2_576 ?
C21 C22 H22 119.9 . . ?
C20 C22 H22 119.9 2_576 . ?
O3 C23 C24 121.2(3) . . ?
O3 C23 C28 117.8(3) . . ?
C24 C23 C28 121.0(4) . . ?
C25 C24 C23 115.6(3) . . ?
C25 C24 C29 123.1(4) . . ?
C23 C24 C29 121.3(4) . . ?
C24 C25 C26 124.8(4) . . ?
C24 C25 H25 117.6 . . ?
C26 C25 H25 117.6 . . ?
N3 C26 C27 119.9(3) . . ?
N3 C26 C25 119.9(3) . . ?
C27 C26 C25 120.2(4) . . ?
C28 C27 C26 116.7(3) . . ?
C28 C27 C33 123.5(3) . . ?
C26 C27 C33 119.4(3) . . ?
O4 C28 C27 126.3(3) . . ?
O4 C28 C23 114.5(3) . . ?
C27 C28 C23 119.2(3) . . ?
C30 C29 C32 109.2(4) . . ?
C30 C29 C24 110.9(3) . . ?
C32 C29 C24 110.4(4) . . ?
C30 C29 C31 110.7(4) . . ?
C32 C29 C31 107.3(4) . . ?
C24 C29 C31 108.3(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 110.6(3) . . ?
C34 C33 C36 107.5(3) . . ?
C35 C33 C36 105.5(3) . . ?
C34 C33 C27 109.7(3) . . ?
C35 C33 C27 110.3(3) . . ?
C36 C33 C27 113.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C39 118.2(3) . 2 ?
N3 C37 C38 124.3(4) . . ?
C39 C37 C38 117.4(4) 2 . ?
C39 C38 C37 120.8(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C37 121.8(4) . 2 ?
C38 C39 H39 119.1 . . ?
C37 C39 H39 119.1 2 . ?
O5 C40 N4 125.3(5) . . ?
O5 C40 H40 117.3 . . ?
N4 C40 H40 117.3 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.187(3) . ?
Cd1 O4 2.194(3) . ?
Cd1 N1 2.302(3) . ?
Cd1 O5 2.326(3) . ?
Cd1 O2 2.342(3) . ?
Cd1 O3 2.350(3) . ?
O1 C6 1.295(5) . ?
N1 C5 1.304(5) . ?
N1 C1 1.311(5) . ?
C1 C2 1.377(6) . ?
C1 H1 0.9500 . ?
O2 C11 1.241(5) . ?
N2 C8 1.308(6) . ?
N2 C20 1.422(6) . ?
C2 C3 1.354(6) . ?
C2 H2 0.9500 . ?
O3 C23 1.246(5) . ?
N3 C26 1.300(5) . ?
N3 C37 1.395(5) . ?
C3 C4 1.358(5) . ?
C3 C3 1.487(7) 2_766 ?
O4 C28 1.287(4) . ?
N4 C40 1.325(6) . ?
N4 C41 1.414(7) . ?
N4 C42 1.437(6) . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
O5 C40 1.213(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C6 C11 1.522(5) . ?
C7 C8 1.444(6) . ?
C7 C12 1.548(5) . ?
C8 C9 1.474(5) . ?
C9 C10 1.329(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.463(6) . ?
C10 C16 1.540(5) . ?
C12 C14 1.528(8) . ?
C12 C13 1.533(6) . ?
C12 C15 1.539(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.523(7) . ?
C16 C17 1.525(6) . ?
C16 C19 1.539(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.397(8) 2_576 ?
C20 C21 1.400(7) . ?
C21 C22 1.364(6) . ?
C21 H21 0.9500 . ?
C22 C20 1.397(8) 2_576 ?
C22 H22 0.9500 . ?
C23 C24 1.454(6) . ?
C23 C28 1.521(5) . ?
C24 C25 1.336(6) . ?
C24 C29 1.541(5) . ?
C25 C26 1.476(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.453(5) . ?
C27 C28 1.392(5) . ?
C27 C33 1.553(5) . ?
C29 C30 1.522(7) . ?
C29 C32 1.538(7) . ?
C29 C31 1.543(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.532(5) . ?
C33 C35 1.539(6) . ?
C33 C36 1.539(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.399(5) 2 ?
C37 C38 1.400(5) . ?
C38 C39 1.375(5) . ?
C38 H38 0.9500 . ?
C39 C37 1.399(5) 2 ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
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
_geom_torsion_publ_flag
C5 N1 C1 C2 0.5(8) . . . . ?
Cd1 N1 C1 C2 -172.0(5) . . . . ?
N1 C1 C2 C3 0.0(10) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C1 C2 C3 C3 179.3(5) . . . 2_766 ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C3 C4 C5 -179.3(5) 2_766 . . . ?
C1 N1 C5 C4 -0.5(8) . . . . ?
Cd1 N1 C5 C4 171.8(5) . . . . ?
C3 C4 C5 N1 -0.1(10) . . . . ?
Cd1 O1 C6 C7 -169.8(3) . . . . ?
Cd1 O1 C6 C11 11.4(5) . . . . ?
O1 C6 C7 C8 -174.3(4) . . . . ?
C11 C6 C7 C8 4.5(6) . . . . ?
O1 C6 C7 C12 4.8(7) . . . . ?
C11 C6 C7 C12 -176.4(4) . . . . ?
C20 N2 C8 C7 -173.9(5) . . . . ?
C20 N2 C8 C9 10.7(8) . . . . ?
C6 C7 C8 N2 178.8(5) . . . . ?
C12 C7 C8 N2 -0.4(7) . . . . ?
C6 C7 C8 C9 -6.0(7) . . . . ?
C12 C7 C8 C9 174.9(4) . . . . ?
N2 C8 C9 C10 177.6(5) . . . . ?
C7 C8 C9 C10 2.3(8) . . . . ?
C8 C9 C10 C11 2.8(7) . . . . ?
C8 C9 C10 C16 -175.4(4) . . . . ?
Cd1 O2 C11 C10 171.4(3) . . . . ?
Cd1 O2 C11 C6 -7.2(5) . . . . ?
C9 C10 C11 O2 177.4(4) . . . . ?
C16 C10 C11 O2 -4.3(6) . . . . ?
C9 C10 C11 C6 -4.2(6) . . . . ?
C16 C10 C11 C6 174.2(4) . . . . ?
O1 C6 C11 O2 -2.1(5) . . . . ?
C7 C6 C11 O2 179.0(4) . . . . ?
O1 C6 C11 C10 179.4(4) . . . . ?
C7 C6 C11 C10 0.5(6) . . . . ?
C6 C7 C12 C14 120.0(5) . . . . ?
C8 C7 C12 C14 -60.9(5) . . . . ?
C6 C7 C12 C13 2.3(7) . . . . ?
C8 C7 C12 C13 -178.6(5) . . . . ?
C6 C7 C12 C15 -118.1(5) . . . . ?
C8 C7 C12 C15 61.0(6) . . . . ?
C9 C10 C16 C18 -118.6(5) . . . . ?
C11 C10 C16 C18 63.2(5) . . . . ?
C9 C10 C16 C17 2.5(7) . . . . ?
C11 C10 C16 C17 -175.7(4) . . . . ?
C9 C10 C16 C19 120.9(5) . . . . ?
C11 C10 C16 C19 -57.3(5) . . . . ?
C8 N2 C20 C22 -129.3(5) . . . 2_576 ?
C8 N2 C20 C21 56.2(7) . . . . ?
C22 C20 C21 C22 1.6(7) 2_576 . . . ?
N2 C20 C21 C22 176.2(4) . . . . ?
C20 C21 C22 C20 -1.6(8) . . . 2_576 ?
Cd1 O3 C23 C24 -171.6(3) . . . . ?
Cd1 O3 C23 C28 10.0(4) . . . . ?
O3 C23 C24 C25 -166.2(4) . . . . ?
C28 C23 C24 C25 12.2(5) . . . . ?
O3 C23 C24 C29 13.8(6) . . . . ?
C28 C23 C24 C29 -167.7(3) . . . . ?
C23 C24 C25 C26 -5.0(6) . . . . ?
C29 C24 C25 C26 174.9(4) . . . . ?
C37 N3 C26 C27 -169.0(3) . . . . ?
C37 N3 C26 C25 9.9(5) . . . . ?
C24 C25 C26 N3 -175.6(4) . . . . ?
C24 C25 C26 C27 3.3(6) . . . . ?
N3 C26 C27 C28 170.2(3) . . . . ?
C25 C26 C27 C28 -8.7(5) . . . . ?
N3 C26 C27 C33 -3.5(5) . . . . ?
C25 C26 C27 C33 177.6(3) . . . . ?
Cd1 O4 C28 C27 -160.9(3) . . . . ?
Cd1 O4 C28 C23 17.3(4) . . . . ?
C26 C27 C28 O4 -166.2(3) . . . . ?
C33 C27 C28 O4 7.2(6) . . . . ?
C26 C27 C28 C23 15.7(5) . . . . ?
C33 C27 C28 C23 -170.9(3) . . . . ?
O3 C23 C28 O4 -18.3(5) . . . . ?
C24 C23 C28 O4 163.3(3) . . . . ?
O3 C23 C28 C27 160.1(3) . . . . ?
C24 C23 C28 C27 -18.4(5) . . . . ?
C25 C24 C29 C30 110.9(5) . . . . ?
C23 C24 C29 C30 -69.2(5) . . . . ?
C25 C24 C29 C32 -10.3(6) . . . . ?
C23 C24 C29 C32 169.6(4) . . . . ?
C25 C24 C29 C31 -127.5(4) . . . . ?
C23 C24 C29 C31 52.5(5) . . . . ?
C28 C27 C33 C34 -106.0(4) . . . . ?
C26 C27 C33 C34 67.2(4) . . . . ?
C28 C27 C33 C35 131.9(4) . . . . ?
C26 C27 C33 C35 -54.8(4) . . . . ?
C28 C27 C33 C36 14.1(5) . . . . ?
C26 C27 C33 C36 -172.7(3) . . . . ?
C26 N3 C37 C39 -136.1(4) . . . 2 ?
C26 N3 C37 C38 48.1(6) . . . . ?
N3 C37 C38 C39 177.0(4) . . . . ?
C39 C37 C38 C39 1.2(7) 2 . . . ?
C37 C38 C39 C37 -1.3(7) . . . 2 ?
Cd1 O5 C40 N4 145.1(4) . . . . ?
C41 N4 C40 O5 -3.2(8) . . . . ?
C42 N4 C40 O5 178.7(6) . . . . ?
