#------------------------------------------------------------------------------
#$Date: 2025-02-20 01:44:36 +0200 (Thu, 20 Feb 2025) $
#$Revision: 297780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/99/7249984.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_7249984
loop_
_publ_author_name
'Baig, K. Mohamed Yusuf'
'Kole, Goutam Kumar'
_publ_section_title
;
 Cd(ii) complexes of 9-anthracenyl-4′-benzoate and 4-pyridyl vinyl
 arenes: effect of steric hindrance on the solid-state photoreactivity
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE01221F
_journal_year                    2025
_chemical_formula_sum            'C86 H64 Cd N2 O6'
_chemical_formula_weight         1333.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-26 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.241(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.144(4)
_cell_length_b                   14.803(5)
_cell_length_c                   15.759(4)
_cell_measurement_reflns_used    9038
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.28
_cell_volume                     3335.5(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48177
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.941
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+1.6928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5673
_reflns_number_total             6818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01221f4.cif
_cod_data_source_block           YB93C_a
_cod_original_cell_volume        3335.6(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249984
_shelx_shelxl_version_number     2018/3
_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   0.883
_shelx_estimated_absorpt_t_max   0.959
loop_
_space_group_symop_operation_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_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 0.500000 0.500000 1.000000 0.04685(9) Uani 1 2 d S . P . .
C1 C 0.5130(4) 0.7079(3) 1.0831(3) 0.1228(16) Uani 1 1 d . . . . .
H1A H 0.540832 0.677031 1.139197 0.184 Uiso 1 1 calc R U . . .
H1B H 0.475129 0.756848 1.091544 0.184 Uiso 1 1 calc R U . . .
H1C H 0.561307 0.731210 1.062249 0.184 Uiso 1 1 calc R U . . .
O1 O 0.45836(16) 0.64883(14) 1.02095(14) 0.0780(5) Uani 1 1 d D . . . .
H1 H 0.447(3) 0.670(2) 0.9607(9) 0.111(13) Uiso 1 1 d D . . . .
C1_1 C 0.40541(16) 0.5839(2) 0.81143(17) 0.0600(6) Uani 1 1 d . . . . .
O1_1 O 0.42479(15) 0.50865(14) 0.85032(13) 0.0713(5) Uani 1 1 d . . . . .
C2_1 C 0.35862(16) 0.58217(19) 0.71124(15) 0.0549(6) Uani 1 1 d . . . . .
O2_1 O 0.42048(15) 0.65886(16) 0.84911(13) 0.0849(6) Uani 1 1 d . . . . .
C3_1 C 0.3295(2) 0.50281(19) 0.66524(19) 0.0724(8) Uani 1 1 d . . . . .
H3_1 H 0.339069 0.448201 0.696121 0.087 Uiso 1 1 calc R U . . .
C4_1 C 0.2854(3) 0.50407(19) 0.57208(19) 0.0791(9) Uani 1 1 d . . . . .
H4_1 H 0.266224 0.449940 0.541614 0.095 Uiso 1 1 calc R U . . .
C5_1 C 0.26984(19) 0.58336(18) 0.52488(16) 0.0603(6) Uani 1 1 d . . . . .
C6_1 C 0.2963(2) 0.6625(2) 0.57299(17) 0.0693(7) Uani 1 1 d . . . . .
H6_1 H 0.284113 0.717582 0.542914 0.083 Uiso 1 1 calc R U . . .
C7_1 C 0.3405(2) 0.6615(2) 0.66498(17) 0.0671(7) Uani 1 1 d . . . . .
H7_1 H 0.358027 0.715725 0.695709 0.080 Uiso 1 1 calc R U . . .
C8_1 C 0.2261(2) 0.58664(18) 0.42471(16) 0.0646(7) Uani 1 1 d . . . . .
C9_1 C 0.2851(2) 0.58366(18) 0.37134(17) 0.0697(7) Uani 1 1 d . . . . .
C10_1 C 0.3837(3) 0.5737(2) 0.4079(2) 0.0801(8) Uani 1 1 d . . . . .
H10_1 H 0.411799 0.568690 0.469775 0.096 Uiso 1 1 calc R U . . .
C11_1 C 0.4375(3) 0.5714(2) 0.3546(3) 0.0987(11) Uani 1 1 d . . . . .
H11_1 H 0.501893 0.564455 0.380613 0.118 Uiso 1 1 calc R U . . .
C12_1 C 0.3989(4) 0.5791(3) 0.2616(3) 0.1164(15) Uani 1 1 d . . . . .
H12_1 H 0.437356 0.577445 0.226239 0.140 Uiso 1 1 calc R U . . .
C13_1 C 0.3052(4) 0.5890(3) 0.2227(2) 0.1046(13) Uani 1 1 d . . . . .
H13_1 H 0.280009 0.594220 0.160578 0.125 Uiso 1 1 calc R U . . .
C14_1 C 0.2444(3) 0.5915(2) 0.2755(2) 0.0827(9) Uani 1 1 d . . . . .
C15_1 C 0.1486(3) 0.6015(2) 0.2384(2) 0.0922(11) Uani 1 1 d . . . . .
H15_1 H 0.122537 0.606488 0.176319 0.111 Uiso 1 1 calc R U . . .
C16_1 C 0.0896(3) 0.6046(2) 0.2893(2) 0.0842(10) Uani 1 1 d . . . . .
C17_1 C -0.0085(3) 0.6153(3) 0.2516(3) 0.1058(13) Uani 1 1 d . . . . .
H17_1 H -0.035156 0.621815 0.189661 0.127 Uiso 1 1 calc R U . . .
C18_1 C -0.0643(3) 0.6164(3) 0.3023(3) 0.1113(14) Uani 1 1 d . . . . .
H18_1 H -0.128484 0.623507 0.275186 0.134 Uiso 1 1 calc R U . . .
C19_1 C -0.0259(3) 0.6067(3) 0.3971(3) 0.1057(12) Uani 1 1 d . . . . .
H19_1 H -0.065046 0.607108 0.431894 0.127 Uiso 1 1 calc R U . . .
C20_1 C 0.0673(2) 0.5971(2) 0.4368(2) 0.0855(9) Uani 1 1 d . . . . .
H20_1 H 0.091550 0.591010 0.498977 0.103 Uiso 1 1 calc R U . . .
C21_1 C 0.1294(2) 0.59587(19) 0.38595(18) 0.0724(8) Uani 1 1 d . . . . .
C1_2 C 0.64998(16) 0.61357(18) 0.93010(16) 0.0574(6) Uani 1 1 d . . . . .
H1_2 H 0.596658 0.644853 0.896519 0.069 Uiso 1 1 calc R U . . .
N1_2 N 0.64028(13) 0.54656(16) 0.98216(13) 0.0565(5) Uani 1 1 d . . . . .
C2_2 C 0.73510(16) 0.63956(18) 0.92293(16) 0.0553(6) Uani 1 1 d . . . . .
H2_2 H 0.738285 0.686874 0.885222 0.066 Uiso 1 1 calc R U . . .
C3_2 C 0.81520(16) 0.59423(18) 0.97258(17) 0.0560(6) Uani 1 1 d . . . . .
C4_2 C 0.80518(19) 0.5240(2) 1.0255(2) 0.0772(9) Uani 1 1 d . . . . .
H4_2 H 0.857246 0.491262 1.059412 0.093 Uiso 1 1 calc R U . . .
C5_2 C 0.7176(2) 0.5022(2) 1.0283(2) 0.0729(8) Uani 1 1 d . . . . .
H5_2 H 0.712351 0.454089 1.064213 0.087 Uiso 1 1 calc R U . . .
C6_2 C 0.90931(17) 0.6200(2) 0.9730(2) 0.0661(7) Uani 1 1 d . . . . .
H6_2 H 0.957442 0.580549 1.002486 0.079 Uiso 1 1 calc R U . . .
C7_2 C 0.93292(17) 0.6894(2) 0.9382(2) 0.0655(7) Uani 1 1 d . . . . .
H7_2 H 0.885717 0.729053 0.907144 0.079 Uiso 1 1 calc R U . . .
C8_2 C 1.02996(15) 0.71206(17) 0.94322(18) 0.0558(6) Uani 1 1 d . . . . .
C9_2 C 1.06106(16) 0.68644(16) 0.87213(18) 0.0561(6) Uani 1 1 d . . . . .
C10_2 C 1.00375(19) 0.6396(2) 0.7947(2) 0.0689(7) Uani 1 1 d . . . . .
H10_2 H 0.942220 0.626143 0.789606 0.083 Uiso 1 1 calc R U . . .
C11_2 C 1.0369(2) 0.6141(2) 0.7283(2) 0.0779(8) Uani 1 1 d . . . . .
H11_2 H 0.998329 0.582945 0.678673 0.094 Uiso 1 1 calc R U . . .
C12_2 C 1.1294(2) 0.6346(2) 0.7342(2) 0.0846(9) Uani 1 1 d . . . . .
H12_2 H 1.151580 0.616649 0.688375 0.101 Uiso 1 1 calc R U . . .
C13_2 C 1.1860(2) 0.6799(2) 0.8052(2) 0.0757(8) Uani 1 1 d . . . . .
H13_2 H 1.246487 0.693810 0.807094 0.091 Uiso 1 1 calc R U . . .
C14_2 C 1.15546(16) 0.70691(17) 0.87768(19) 0.0595(6) Uani 1 1 d . . . . .
C15_2 C 1.21392(17) 0.74953(19) 0.9542(2) 0.0666(7) Uani 1 1 d . . . . .
H15_2 H 1.275456 0.761332 0.958086 0.080 Uiso 1 1 calc R U . . .
C16_2 C 1.18404(16) 0.77510(17) 1.02475(19) 0.0603(6) Uani 1 1 d . . . . .
C17_2 C 1.2432(2) 0.8199(2) 1.1030(2) 0.0799(9) Uani 1 1 d . . . . .
H17_2 H 1.305640 0.829595 1.108856 0.096 Uiso 1 1 calc R U . . .
C18_2 C 1.2116(2) 0.8485(2) 1.1683(2) 0.0856(9) Uani 1 1 d . . . . .
H18_2 H 1.251719 0.878192 1.218205 0.103 Uiso 1 1 calc R U . . .
C19_2 C 1.1176(2) 0.8337(2) 1.1616(2) 0.0832(9) Uani 1 1 d . . . . .
H19_2 H 1.095780 0.854401 1.206698 0.100 Uiso 1 1 calc R U . . .
C20_2 C 1.0589(2) 0.7896(2) 1.08978(19) 0.0688(7) Uani 1 1 d . . . . .
H20_2 H 0.997356 0.779714 1.087005 0.083 Uiso 1 1 calc R U . . .
C21_2 C 1.08892(16) 0.75785(17) 1.01850(18) 0.0568(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
_geom_angle_publ_flag
O1_1 Cd1 O1_1 180.0 3_667 . ?
O1_1 Cd1 N1_2 88.67(7) 3_667 . ?
O1_1 Cd1 N1_2 91.33(7) . . ?
O1_1 Cd1 N1_2 91.33(7) 3_667 3_667 ?
O1_1 Cd1 N1_2 88.67(7) . 3_667 ?
N1_2 Cd1 N1_2 180.0 . 3_667 ?
O1_1 Cd1 O1 88.44(8) 3_667 . ?
O1_1 Cd1 O1 91.56(8) . . ?
N1_2 Cd1 O1 92.13(8) . . ?
N1_2 Cd1 O1 87.87(8) 3_667 . ?
O1_1 Cd1 O1 91.56(8) 3_667 3_667 ?
O1_1 Cd1 O1 88.44(8) . 3_667 ?
N1_2 Cd1 O1 87.87(8) . 3_667 ?
N1_2 Cd1 O1 92.13(8) 3_667 3_667 ?
O1 Cd1 O1 180.0 . 3_667 ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 O1 Cd1 125.0(3) . . ?
C1 O1 H1 112(2) . . ?
Cd1 O1 H1 97(2) . . ?
O2_1 C1_1 O1_1 125.5(2) . . ?
O2_1 C1_1 C2_1 117.7(3) . . ?
O1_1 C1_1 C2_1 116.8(2) . . ?
C1_1 O1_1 Cd1 120.99(17) . . ?
C7_1 C2_1 C3_1 118.8(2) . . ?
C7_1 C2_1 C1_1 119.4(2) . . ?
C3_1 C2_1 C1_1 121.8(2) . . ?
C2_1 C3_1 C4_1 120.1(3) . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C5_1 C4_1 C3_1 121.3(3) . . ?
C5_1 C4_1 H4_1 119.4 . . ?
C3_1 C4_1 H4_1 119.4 . . ?
C4_1 C5_1 C6_1 117.6(2) . . ?
C4_1 C5_1 C8_1 122.5(2) . . ?
C6_1 C5_1 C8_1 119.9(2) . . ?
C5_1 C6_1 C7_1 121.2(3) . . ?
C5_1 C6_1 H6_1 119.4 . . ?
C7_1 C6_1 H6_1 119.4 . . ?
C2_1 C7_1 C6_1 120.9(3) . . ?
C2_1 C7_1 H7_1 119.5 . . ?
C6_1 C7_1 H7_1 119.5 . . ?
C21_1 C8_1 C9_1 121.3(3) . . ?
C21_1 C8_1 C5_1 120.0(3) . . ?
C9_1 C8_1 C5_1 118.6(3) . . ?
C8_1 C9_1 C10_1 123.2(3) . . ?
C8_1 C9_1 C14_1 119.1(3) . . ?
C10_1 C9_1 C14_1 117.7(3) . . ?
C11_1 C10_1 C9_1 121.4(3) . . ?
C11_1 C10_1 H10_1 119.3 . . ?
C9_1 C10_1 H10_1 119.3 . . ?
C10_1 C11_1 C12_1 121.5(4) . . ?
C10_1 C11_1 H11_1 119.3 . . ?
C12_1 C11_1 H11_1 119.3 . . ?
C13_1 C12_1 C11_1 119.9(4) . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C12_1 C13_1 C14_1 121.2(4) . . ?
C12_1 C13_1 H13_1 119.4 . . ?
C14_1 C13_1 H13_1 119.4 . . ?
C15_1 C14_1 C13_1 123.0(3) . . ?
C15_1 C14_1 C9_1 118.7(3) . . ?
C13_1 C14_1 C9_1 118.3(4) . . ?
C14_1 C15_1 C16_1 123.2(3) . . ?
C14_1 C15_1 H15_1 118.4 . . ?
C16_1 C15_1 H15_1 118.4 . . ?
C15_1 C16_1 C17_1 123.3(3) . . ?
C15_1 C16_1 C21_1 118.8(3) . . ?
C17_1 C16_1 C21_1 117.9(4) . . ?
C18_1 C17_1 C16_1 122.1(4) . . ?
C18_1 C17_1 H17_1 118.9 . . ?
C16_1 C17_1 H17_1 118.9 . . ?
C17_1 C18_1 C19_1 120.4(4) . . ?
C17_1 C18_1 H18_1 119.8 . . ?
C19_1 C18_1 H18_1 119.8 . . ?
C20_1 C19_1 C18_1 120.0(4) . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C21_1 121.7(3) . . ?
C19_1 C20_1 H20_1 119.2 . . ?
C21_1 C20_1 H20_1 119.2 . . ?
C8_1 C21_1 C20_1 123.2(3) . . ?
C8_1 C21_1 C16_1 118.9(3) . . ?
C20_1 C21_1 C16_1 117.9(3) . . ?
N1_2 C1_2 C2_2 123.6(2) . . ?
N1_2 C1_2 H1_2 118.2 . . ?
C2_2 C1_2 H1_2 118.2 . . ?
C1_2 N1_2 C5_2 116.7(2) . . ?
C1_2 N1_2 Cd1 125.84(16) . . ?
C5_2 N1_2 Cd1 117.41(16) . . ?
C3_2 C2_2 C1_2 119.1(2) . . ?
C3_2 C2_2 H2_2 120.5 . . ?
C1_2 C2_2 H2_2 120.5 . . ?
C4_2 C3_2 C2_2 117.4(2) . . ?
C4_2 C3_2 C6_2 119.6(2) . . ?
C2_2 C3_2 C6_2 123.0(2) . . ?
C3_2 C4_2 C5_2 119.8(3) . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C5_2 C4_2 H4_2 120.1 . . ?
N1_2 C5_2 C4_2 123.4(2) . . ?
N1_2 C5_2 H5_2 118.3 . . ?
C4_2 C5_2 H5_2 118.3 . . ?
C7_2 C6_2 C3_2 128.1(3) . . ?
C7_2 C6_2 H6_2 116.0 . . ?
C3_2 C6_2 H6_2 116.0 . . ?
C6_2 C7_2 C8_2 125.1(2) . . ?
C6_2 C7_2 H7_2 117.5 . . ?
C8_2 C7_2 H7_2 117.5 . . ?
C21_2 C8_2 C9_2 121.2(2) . . ?
C21_2 C8_2 C7_2 119.8(2) . . ?
C9_2 C8_2 C7_2 118.9(2) . . ?
C8_2 C9_2 C10_2 123.1(2) . . ?
C8_2 C9_2 C14_2 118.9(2) . . ?
C10_2 C9_2 C14_2 118.0(2) . . ?
C11_2 C10_2 C9_2 121.4(3) . . ?
C11_2 C10_2 H10_2 119.3 . . ?
C9_2 C10_2 H10_2 119.3 . . ?
C10_2 C11_2 C12_2 120.3(3) . . ?
C10_2 C11_2 H11_2 119.9 . . ?
C12_2 C11_2 H11_2 119.9 . . ?
C13_2 C12_2 C11_2 120.7(3) . . ?
C13_2 C12_2 H12_2 119.6 . . ?
C11_2 C12_2 H12_2 119.6 . . ?
C12_2 C13_2 C14_2 121.5(3) . . ?
C12_2 C13_2 H13_2 119.3 . . ?
C14_2 C13_2 H13_2 119.3 . . ?
C15_2 C14_2 C13_2 122.7(2) . . ?
C15_2 C14_2 C9_2 119.1(2) . . ?
C13_2 C14_2 C9_2 118.2(3) . . ?
C16_2 C15_2 C14_2 122.5(2) . . ?
C16_2 C15_2 H15_2 118.7 . . ?
C14_2 C15_2 H15_2 118.7 . . ?
C15_2 C16_2 C17_2 122.9(3) . . ?
C15_2 C16_2 C21_2 118.9(2) . . ?
C17_2 C16_2 C21_2 118.2(3) . . ?
C18_2 C17_2 C16_2 122.0(3) . . ?
C18_2 C17_2 H17_2 119.0 . . ?
C16_2 C17_2 H17_2 119.0 . . ?
C17_2 C18_2 C19_2 120.1(3) . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C20_2 C19_2 C18_2 120.5(3) . . ?
C20_2 C19_2 H19_2 119.7 . . ?
C18_2 C19_2 H19_2 119.8 . . ?
C19_2 C20_2 C21_2 121.7(3) . . ?
C19_2 C20_2 H20_2 119.2 . . ?
C21_2 C20_2 H20_2 119.2 . . ?
C8_2 C21_2 C20_2 123.2(2) . . ?
C8_2 C21_2 C16_2 119.3(2) . . ?
C20_2 C21_2 C16_2 117.5(3) . . ?
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_1 2.260(2) 3_667 ?
Cd1 O1_1 2.260(2) . ?
Cd1 N1_2 2.3369(19) . ?
Cd1 N1_2 2.3369(19) 3_667 ?
Cd1 O1 2.345(2) . ?
Cd1 O1 2.345(2) 3_667 ?
C1 O1 1.369(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O1 H1 0.9584(11) . ?
C1_1 O2_1 1.244(3) . ?
C1_1 O1_1 1.258(3) . ?
C1_1 C2_1 1.503(3) . ?
C2_1 C7_1 1.362(4) . ?
C2_1 C3_1 1.375(4) . ?
C3_1 C4_1 1.398(4) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.368(4) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.382(4) . ?
C5_1 C8_1 1.498(3) . ?
C6_1 C7_1 1.382(4) . ?
C6_1 H6_1 0.9300 . ?
C7_1 H7_1 0.9300 . ?
C8_1 C21_1 1.395(4) . ?
C8_1 C9_1 1.415(4) . ?
C9_1 C10_1 1.421(5) . ?
C9_1 C14_1 1.436(4) . ?
C10_1 C11_1 1.349(5) . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.392(6) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.356(6) . ?
C12_1 H12_1 0.9300 . ?
C13_1 C14_1 1.430(5) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.382(5) . ?
C15_1 C16_1 1.384(5) . ?
C15_1 H15_1 0.9300 . ?
C16_1 C17_1 1.416(6) . ?
C16_1 C21_1 1.448(4) . ?
C17_1 C18_1 1.340(6) . ?
C17_1 H17_1 0.9300 . ?
C18_1 C19_1 1.422(6) . ?
C18_1 H18_1 0.9300 . ?
C19_1 C20_1 1.350(5) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.423(5) . ?
C20_1 H20_1 0.9300 . ?
C1_2 N1_2 1.326(3) . ?
C1_2 C2_2 1.385(3) . ?
C1_2 H1_2 0.9300 . ?
N1_2 C5_2 1.330(3) . ?
C2_2 C3_2 1.381(3) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.372(4) . ?
C3_2 C6_2 1.473(3) . ?
C4_2 C5_2 1.380(4) . ?
C4_2 H4_2 0.9300 . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.270(4) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C8_2 1.484(3) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C21_2 1.402(4) . ?
C8_2 C9_2 1.403(4) . ?
C9_2 C10_2 1.423(4) . ?
C9_2 C14_2 1.436(3) . ?
C10_2 C11_2 1.355(4) . ?
C10_2 H10_2 0.9300 . ?
C11_2 C12_2 1.406(5) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.343(5) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.423(4) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.390(4) . ?
C15_2 C16_2 1.385(4) . ?
C15_2 H15_2 0.9300 . ?
C16_2 C17_2 1.427(4) . ?
C16_2 C21_2 1.434(3) . ?
C17_2 C18_2 1.338(5) . ?
C17_2 H17_2 0.9300 . ?
C18_2 C19_2 1.409(5) . ?
C18_2 H18_2 0.9300 . ?
C19_2 C20_2 1.355(4) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.423(4) . ?
C20_2 H20_2 0.9300 . ?
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
O2_1 C1_1 O1_1 Cd1 -3.4(4) . . . . ?
C2_1 C1_1 O1_1 Cd1 177.72(15) . . . . ?
O2_1 C1_1 C2_1 C7_1 4.5(4) . . . . ?
O1_1 C1_1 C2_1 C7_1 -176.6(2) . . . . ?
O2_1 C1_1 C2_1 C3_1 -172.4(3) . . . . ?
O1_1 C1_1 C2_1 C3_1 6.6(4) . . . . ?
C7_1 C2_1 C3_1 C4_1 2.5(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 179.4(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.3(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 -2.3(5) . . . . ?
C3_1 C4_1 C5_1 C8_1 177.6(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 2.7(5) . . . . ?
C8_1 C5_1 C6_1 C7_1 -177.2(3) . . . . ?
C3_1 C2_1 C7_1 C6_1 -2.1(4) . . . . ?
C1_1 C2_1 C7_1 C6_1 -179.0(2) . . . . ?
C5_1 C6_1 C7_1 C2_1 -0.6(5) . . . . ?
C4_1 C5_1 C8_1 C21_1 91.6(4) . . . . ?
C6_1 C5_1 C8_1 C21_1 -88.5(3) . . . . ?
C4_1 C5_1 C8_1 C9_1 -90.8(4) . . . . ?
C6_1 C5_1 C8_1 C9_1 89.1(3) . . . . ?
C21_1 C8_1 C9_1 C10_1 -179.5(3) . . . . ?
C5_1 C8_1 C9_1 C10_1 2.9(4) . . . . ?
C21_1 C8_1 C9_1 C14_1 0.8(4) . . . . ?
C5_1 C8_1 C9_1 C14_1 -176.8(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -179.9(3) . . . . ?
C14_1 C9_1 C10_1 C11_1 -0.2(5) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.3(5) . . . . ?
C10_1 C11_1 C12_1 C13_1 -0.2(6) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.1(6) . . . . ?
C12_1 C13_1 C14_1 C15_1 180.0(4) . . . . ?
C12_1 C13_1 C14_1 C9_1 0.2(5) . . . . ?
C8_1 C9_1 C14_1 C15_1 -0.2(4) . . . . ?
C10_1 C9_1 C14_1 C15_1 -179.8(3) . . . . ?
C8_1 C9_1 C14_1 C13_1 179.6(3) . . . . ?
C10_1 C9_1 C14_1 C13_1 -0.1(4) . . . . ?
C13_1 C14_1 C15_1 C16_1 -179.6(3) . . . . ?
C9_1 C14_1 C15_1 C16_1 0.1(5) . . . . ?
C14_1 C15_1 C16_1 C17_1 179.6(3) . . . . ?
C14_1 C15_1 C16_1 C21_1 -0.7(5) . . . . ?
C15_1 C16_1 C17_1 C18_1 178.8(4) . . . . ?
C21_1 C16_1 C17_1 C18_1 -0.9(6) . . . . ?
C16_1 C17_1 C18_1 C19_1 0.1(7) . . . . ?
C17_1 C18_1 C19_1 C20_1 0.5(7) . . . . ?
C18_1 C19_1 C20_1 C21_1 -0.2(6) . . . . ?
C9_1 C8_1 C21_1 C20_1 178.5(3) . . . . ?
C5_1 C8_1 C21_1 C20_1 -3.9(4) . . . . ?
C9_1 C8_1 C21_1 C16_1 -1.4(4) . . . . ?
C5_1 C8_1 C21_1 C16_1 176.2(3) . . . . ?
C19_1 C20_1 C21_1 C8_1 179.5(3) . . . . ?
C19_1 C20_1 C21_1 C16_1 -0.6(5) . . . . ?
C15_1 C16_1 C21_1 C8_1 1.3(4) . . . . ?
C17_1 C16_1 C21_1 C8_1 -179.0(3) . . . . ?
C15_1 C16_1 C21_1 C20_1 -178.6(3) . . . . ?
C17_1 C16_1 C21_1 C20_1 1.1(4) . . . . ?
C2_2 C1_2 N1_2 C5_2 -1.0(4) . . . . ?
C2_2 C1_2 N1_2 Cd1 178.90(19) . . . . ?
N1_2 C1_2 C2_2 C3_2 -0.3(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.2(4) . . . . ?
C1_2 C2_2 C3_2 C6_2 -176.7(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.8(5) . . . . ?
C6_2 C3_2 C4_2 C5_2 177.2(3) . . . . ?
C1_2 N1_2 C5_2 C4_2 1.4(5) . . . . ?
Cd1 N1_2 C5_2 C4_2 -178.5(3) . . . . ?
C3_2 C4_2 C5_2 N1_2 -0.5(6) . . . . ?
C4_2 C3_2 C6_2 C7_2 -170.0(3) . . . . ?
C2_2 C3_2 C6_2 C7_2 7.9(5) . . . . ?
C3_2 C6_2 C7_2 C8_2 178.5(3) . . . . ?
C6_2 C7_2 C8_2 C21_2 -84.4(4) . . . . ?
C6_2 C7_2 C8_2 C9_2 95.2(4) . . . . ?
C21_2 C8_2 C9_2 C10_2 179.7(2) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.1(4) . . . . ?
C21_2 C8_2 C9_2 C14_2 0.7(4) . . . . ?
C7_2 C8_2 C9_2 C14_2 -178.9(2) . . . . ?
C8_2 C9_2 C10_2 C11_2 -178.5(3) . . . . ?
C14_2 C9_2 C10_2 C11_2 0.5(4) . . . . ?
C9_2 C10_2 C11_2 C12_2 -0.7(5) . . . . ?
C10_2 C11_2 C12_2 C13_2 -0.2(5) . . . . ?
C11_2 C12_2 C13_2 C14_2 1.4(5) . . . . ?
C12_2 C13_2 C14_2 C15_2 176.5(3) . . . . ?
C12_2 C13_2 C14_2 C9_2 -1.5(4) . . . . ?
C8_2 C9_2 C14_2 C15_2 1.5(4) . . . . ?
C10_2 C9_2 C14_2 C15_2 -177.5(2) . . . . ?
C8_2 C9_2 C14_2 C13_2 179.6(2) . . . . ?
C10_2 C9_2 C14_2 C13_2 0.5(4) . . . . ?
C13_2 C14_2 C15_2 C16_2 -179.5(3) . . . . ?
C9_2 C14_2 C15_2 C16_2 -1.5(4) . . . . ?
C14_2 C15_2 C16_2 C17_2 -179.2(3) . . . . ?
C14_2 C15_2 C16_2 C21_2 -0.6(4) . . . . ?
C15_2 C16_2 C17_2 C18_2 176.3(3) . . . . ?
C21_2 C16_2 C17_2 C18_2 -2.3(4) . . . . ?
C16_2 C17_2 C18_2 C19_2 0.8(5) . . . . ?
C17_2 C18_2 C19_2 C20_2 0.9(5) . . . . ?
C18_2 C19_2 C20_2 C21_2 -0.9(5) . . . . ?
C9_2 C8_2 C21_2 C20_2 176.4(2) . . . . ?
C7_2 C8_2 C21_2 C20_2 -4.0(4) . . . . ?
C9_2 C8_2 C21_2 C16_2 -2.9(4) . . . . ?
C7_2 C8_2 C21_2 C16_2 176.7(2) . . . . ?
C19_2 C20_2 C21_2 C8_2 -179.9(3) . . . . ?
C19_2 C20_2 C21_2 C16_2 -0.6(4) . . . . ?
C15_2 C16_2 C21_2 C8_2 2.9(4) . . . . ?
C17_2 C16_2 C21_2 C8_2 -178.6(2) . . . . ?
C15_2 C16_2 C21_2 C20_2 -176.5(2) . . . . ?
C17_2 C16_2 C21_2 C20_2 2.1(4) . . . . ?
