#------------------------------------------------------------------------------
#$Date: 2021-09-29 04:30:00 +0300 (Wed, 29 Sep 2021) $
#$Revision: 269358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243625.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_7243625
loop_
_publ_author_name
'Chi, Jie'
'Mu, Yajun'
'Li, Yan'
'Shao, Pengpeng'
'Liu, Guocheng'
'Cai, Bin'
'Xu, Na'
'Chen, Yongqiang'
_publ_section_title
;
 Polytorsional-amide/carboxylates-directed Cd(ii) coordination polymers
 exhibiting multi-functional sensing behaviors
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              31756
_journal_page_last               31765
_journal_paper_doi               10.1039/D1RA04411G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C31 H30 Cd N4 O6, H2 O'
_chemical_formula_sum            'C31 H32 Cd N4 O7'
_chemical_formula_weight         685.00
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-11
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                95.7890(10)
_cell_angle_beta                 97.0530(10)
_cell_angle_gamma                91.2190(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4592(6)
_cell_length_b                   11.9988(7)
_cell_length_c                   12.1578(7)
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.28
_cell_volume                     1505.63(15)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11317
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.441
_diffrn_reflns_theta_min         1.697
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+0.3965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5888
_reflns_number_total             7524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra04411g2.cif
_cod_data_source_block           2
_cod_database_code               7243625
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C6(H6a,H6b), C26(H26a,H26b), C29(H29a,H29b), C28(H28a,H28b),
 C30(H30a,H30b), C27(H27a,H27b)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C17(H17), C2(H2a), C10(H10), C14(H14), C15(H15), C16(H16),
 C1(H1), C9(H9), C22(H22), C24(H24), C5(H5), C21(H21), C4(H4), C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 1.10999(2) 0.05173(2) 0.90255(2) 0.03411(7) Uani 1 1 d . . . . .
O4 O 0.74378(19) -0.12098(17) 0.20463(15) 0.0435(5) Uani 1 1 d . . . . .
O1 O 0.9352(2) -0.06271(18) 0.91066(16) 0.0479(5) Uani 1 1 d . . . . .
O3 O 0.8740(2) 0.01230(19) 0.29398(16) 0.0482(5) Uani 1 1 d . . . . .
O5 O 0.9346(2) 0.6137(2) 0.6589(2) 0.0605(6) Uani 1 1 d . . . . .
O2 O 0.7689(2) -0.1705(2) 0.91587(19) 0.0587(6) Uani 1 1 d . . . . .
N3 N 0.6039(2) 0.67444(19) 0.13240(19) 0.0388(5) Uani 1 1 d . . . . .
H3 H 0.669358 0.717591 0.159237 0.047 Uiso 1 1 calc R U . . .
O6 O 0.4571(2) 0.5482(2) 0.16898(18) 0.0595(6) Uani 1 1 d . . . . .
N1 N 0.9927(2) 0.2101(2) 0.8684(2) 0.0420(6) Uani 1 1 d . . . . .
N2 N 0.7604(2) 0.5433(2) 0.7214(2) 0.0418(6) Uani 1 1 d . . . . .
H2 H 0.680523 0.522248 0.706424 0.050 Uiso 1 1 calc R U . . .
N4 N 0.2620(2) 0.9113(2) -0.06187(19) 0.0420(6) Uani 1 1 d . . . . .
C12 C 0.5505(3) 0.6440(2) 0.4081(2) 0.0340(6) Uani 1 1 d . . . . .
C25 C 0.8392(3) -0.1223(2) 0.8612(2) 0.0346(6) Uani 1 1 d . . . . .
C11 C 0.6186(3) 0.6147(2) 0.3163(2) 0.0364(6) Uani 1 1 d . . . . .
C13 C 0.6107(3) 0.6353(2) 0.5193(2) 0.0348(6) Uani 1 1 d . . . . .
C20 C 0.4502(3) 0.7553(2) -0.0087(2) 0.0368(6) Uani 1 1 d . . . . .
C18 C 0.5517(3) 0.6107(2) 0.1998(2) 0.0385(6) Uani 1 1 d . . . . .
C31 C 0.7772(3) -0.0518(3) 0.2883(2) 0.0375(6) Uani 1 1 d . . . . .
C17 C 0.4241(3) 0.6852(2) 0.3932(3) 0.0417(7) Uani 1 1 d . . . . .
H17 H 0.385336 0.693281 0.321496 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7413(3) 0.5990(2) 0.5329(2) 0.0394(7) Uani 1 1 d . . . . .
C3 C 0.8820(3) 0.4169(2) 0.8411(2) 0.0366(6) Uani 1 1 d . . . . .
C2 C 0.9223(3) 0.3509(3) 0.7525(2) 0.0448(7) Uani 1 1 d . . . . .
H2A H 0.912695 0.375174 0.681793 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7433(3) 0.5826(3) 0.3337(3) 0.0490(8) Uani 1 1 d . . . . .
H10 H 0.788342 0.565261 0.273244 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5395(3) 0.6675(2) 0.6079(2) 0.0418(7) Uani 1 1 d . . . . .
H14 H 0.576781 0.663809 0.680921 0.050 Uiso 1 1 calc R U . . .
C7 C 0.8188(3) 0.5870(2) 0.6433(3) 0.0426(7) Uani 1 1 d . . . . .
C15 C 0.4168(3) 0.7038(3) 0.5885(3) 0.0484(8) Uani 1 1 d . . . . .
H15 H 0.371320 0.722668 0.648458 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3584(3) 0.7130(3) 0.4808(3) 0.0486(8) Uani 1 1 d . . . . .
H16 H 0.274813 0.738210 0.469021 0.058 Uiso 1 1 calc R U . . .
C1 C 0.9763(3) 0.2497(3) 0.7690(2) 0.0464(7) Uani 1 1 d . . . . .
H1 H 1.002636 0.206765 0.708243 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5546(3) 0.6740(2) 0.0153(2) 0.0426(7) Uani 1 1 d . . . . .
H19A H 0.521421 0.599093 -0.012799 0.051 Uiso 1 1 calc R U . . .
H19B H 0.625570 0.690998 -0.025293 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8035(3) 0.5756(3) 0.4416(3) 0.0511(8) Uani 1 1 d . . . . .
H9 H 0.888799 0.554288 0.451507 0.061 Uiso 1 1 calc R U . . .
C22 C 0.2665(3) 0.8132(3) -0.1232(3) 0.0539(8) Uani 1 1 d . . . . .
H22 H 0.204872 0.796943 -0.185092 0.065 Uiso 1 1 calc R U . . .
C6 C 0.8271(3) 0.5302(2) 0.8304(2) 0.0445(7) Uani 1 1 d . . . . .
H6A H 0.767573 0.544122 0.885128 0.053 Uiso 1 1 calc R U . . .
H6B H 0.896532 0.586471 0.847778 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4459(3) 0.8562(3) 0.0538(3) 0.0562(9) Uani 1 1 d . . . . .
H24 H 0.505753 0.874107 0.116569 0.067 Uiso 1 1 calc R U . . .
C5 C 0.9519(3) 0.2731(3) 0.9529(2) 0.0490(8) Uani 1 1 d . . . . .
H5 H 0.961569 0.246657 1.022703 0.059 Uiso 1 1 calc R U . . .
O1W O 1.0738(3) 0.7779(3) 0.5540(3) 0.1057(12) Uani 1 1 d G . . . .
H1WA H 1.050326 0.729505 0.594582 0.159 Uiso 1 1 d G U . . .
H1WB H 1.108680 0.831164 0.600053 0.159 Uiso 1 1 d G U . . .
C26 C 0.8101(3) -0.1238(3) 0.7369(2) 0.0513(8) Uani 1 1 d . . . . .
H26A H 0.890262 -0.126723 0.704345 0.062 Uiso 1 1 calc R U . . .
H26B H 0.758801 -0.190949 0.707400 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3568(3) 0.7352(3) -0.1001(2) 0.0512(8) Uani 1 1 d . . . . .
H21 H 0.355463 0.668215 -0.146121 0.061 Uiso 1 1 calc R U . . .
C29 C 0.7657(3) -0.0404(3) 0.4984(2) 0.0558(9) Uani 1 1 d . . . . .
H29A H 0.814105 -0.108046 0.504974 0.067 Uiso 1 1 calc R U . . .
H29B H 0.826483 0.023127 0.511605 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8970(3) 0.3740(3) 0.9430(2) 0.0473(7) Uani 1 1 d . . . . .
H4 H 0.869540 0.414027 1.004860 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6753(4) -0.0309(3) 0.5837(3) 0.0627(10) Uani 1 1 d . . . . .
H28A H 0.616135 -0.095601 0.570397 0.075 Uiso 1 1 calc R U . . .
H28B H 0.624790 0.035100 0.574021 0.075 Uiso 1 1 calc R U . . .
C30 C 0.6940(3) -0.0441(3) 0.3816(2) 0.0543(9) Uani 1 1 d . . . . .
H30A H 0.633843 -0.108090 0.369749 0.065 Uiso 1 1 calc R U . . .
H30B H 0.643915 0.022750 0.377212 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3536(3) 0.9313(3) 0.0243(3) 0.0556(9) Uani 1 1 d . . . . .
H23 H 0.355443 1.000146 0.067213 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7388(4) -0.0230(3) 0.7035(3) 0.0747(12) Uani 1 1 d . . . . .
H27A H 0.798627 0.041206 0.716226 0.090 Uiso 1 1 calc R U . . .
H27B H 0.672744 -0.008779 0.752166 0.090 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
O4 Cd1 O1 140.60(7) 2_756 2_757 ?
O4 Cd1 O3 54.36(7) 2_756 2_756 ?
O4 Cd1 N1 86.07(8) 2_756 . ?
O4 Cd1 N4 85.74(8) 2_756 1_646 ?
O1 Cd1 O4 148.03(7) . 2_756 ?
O1 Cd1 O1 71.34(8) . 2_757 ?
O1 Cd1 O3 163.66(7) 2_757 2_756 ?
O1 Cd1 O3 93.81(7) . 2_756 ?
O1 Cd1 N1 95.67(8) . . ?
O1 Cd1 N4 94.37(8) . 1_646 ?
O1 Cd1 N4 90.51(8) 2_757 1_646 ?
N1 Cd1 O1 92.10(8) . 2_757 ?
N1 Cd1 O3 96.26(8) . 2_756 ?
N1 Cd1 N4 169.94(8) . 1_646 ?
N4 Cd1 O3 83.68(8) 1_646 2_756 ?
C31 O4 Cd1 94.86(16) . 2_756 ?
Cd1 O1 Cd1 108.66(8) . 2_757 ?
C25 O1 Cd1 149.68(18) . . ?
C25 O1 Cd1 100.95(16) . 2_757 ?
C31 O3 Cd1 88.41(16) . 2_756 ?
C18 N3 H3 118.7 . . ?
C18 N3 C19 122.6(2) . . ?
C19 N3 H3 118.7 . . ?
C1 N1 Cd1 123.0(2) . . ?
C5 N1 Cd1 119.71(18) . . ?
C5 N1 C1 116.8(3) . . ?
C7 N2 H2 118.9 . . ?
C7 N2 C6 122.1(2) . . ?
C6 N2 H2 118.9 . . ?
C22 N4 Cd1 125.6(2) . 1_464 ?
C23 N4 Cd1 118.6(2) . 1_464 ?
C23 N4 C22 115.8(3) . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 C17 121.4(3) . . ?
C17 C12 C13 118.7(3) . . ?
O1 C25 C26 118.2(3) . . ?
O2 C25 O1 119.7(3) . . ?
O2 C25 C26 121.9(3) . . ?
C12 C11 C18 120.2(2) . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 C18 119.5(3) . . ?
C12 C13 C8 117.8(2) . . ?
C14 C13 C12 117.7(2) . . ?
C14 C13 C8 124.5(3) . . ?
C24 C20 C19 122.3(3) . . ?
C24 C20 C21 116.0(3) . . ?
C21 C20 C19 121.6(3) . . ?
N3 C18 C11 116.3(2) . . ?
O6 C18 N3 123.0(3) . . ?
O6 C18 C11 120.6(3) . . ?
O4 C31 Cd1 57.86(14) . 2_756 ?
O4 C31 C30 118.3(3) . . ?
O3 C31 Cd1 64.36(14) . 2_756 ?
O3 C31 O4 121.7(3) . . ?
O3 C31 C30 120.0(3) . . ?
C30 C31 Cd1 169.7(2) . 2_756 ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C13 C8 C7 124.6(3) . . ?
C9 C8 C13 119.7(3) . . ?
C9 C8 C7 115.7(3) . . ?
C2 C3 C6 123.1(3) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 C6 120.4(3) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2A 120.0 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
O5 C7 N2 121.4(3) . . ?
O5 C7 C8 120.2(3) . . ?
N2 C7 C8 118.4(3) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N3 C19 C20 114.8(2) . . ?
N3 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
N4 C22 H22 118.2 . . ?
N4 C22 C21 123.6(3) . . ?
C21 C22 H22 118.2 . . ?
N2 C6 C3 114.2(2) . . ?
N2 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C3 C6 H6A 108.7 . . ?
C3 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C20 C24 H24 119.8 . . ?
C20 C24 C23 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
N1 C5 H5 118.1 . . ?
N1 C5 C4 123.7(3) . . ?
C4 C5 H5 118.1 . . ?
H1WA O1W H1WB 104.5 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 112.3(3) . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.2(3) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C29 C28 C27 114.9(3) . . ?
H28A C28 H28B 107.5 . . ?
C27 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
C31 C30 C29 115.6(3) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C29 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
N4 C23 C24 123.9(3) . . ?
N4 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C26 C27 C28 115.9(3) . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
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 O4 2.3197(19) 2_756 ?
Cd1 O1 2.367(2) 2_757 ?
Cd1 O1 2.281(2) . ?
Cd1 O3 2.4618(19) 2_756 ?
Cd1 N1 2.329(2) . ?
Cd1 N4 2.376(2) 1_646 ?
O4 C31 1.255(3) . ?
O1 C25 1.271(3) . ?
O3 C31 1.250(3) . ?
O5 C7 1.232(3) . ?
O2 C25 1.223(3) . ?
N3 H3 0.8600 . ?
N3 C18 1.332(3) . ?
N3 C19 1.453(4) . ?
O6 C18 1.226(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.332(4) . ?
N2 H2 0.8600 . ?
N2 C7 1.334(4) . ?
N2 C6 1.444(3) . ?
N4 C22 1.333(4) . ?
N4 C23 1.330(4) . ?
C12 C11 1.415(4) . ?
C12 C13 1.433(4) . ?
C12 C17 1.419(4) . ?
C25 C26 1.503(4) . ?
C11 C18 1.497(4) . ?
C11 C10 1.365(4) . ?
C13 C8 1.437(4) . ?
C13 C14 1.412(4) . ?
C20 C19 1.501(4) . ?
C20 C24 1.367(4) . ?
C20 C21 1.384(4) . ?
C31 C30 1.509(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.355(4) . ?
C8 C7 1.502(4) . ?
C8 C9 1.363(4) . ?
C3 C2 1.385(4) . ?
C3 C6 1.499(4) . ?
C3 C4 1.382(4) . ?
C2 H2A 0.9300 . ?
C2 C1 1.373(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.395(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(4) . ?
C16 H16 0.9300 . ?
C1 H1 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.369(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.360(4) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8502 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.499(5) . ?
C21 H21 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.485(4) . ?
C29 C30 1.519(4) . ?
C4 H4 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.518(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C23 H23 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
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
Cd1 O4 C31 O3 -8.7(3) 2_756 . . . ?
Cd1 O4 C31 C30 168.9(2) 2_756 . . . ?
Cd1 O1 C25 O2 -12.0(3) 2_757 . . . ?
Cd1 O1 C25 O2 -179.5(3) . . . . ?
Cd1 O1 C25 C26 163.4(2) 2_757 . . . ?
Cd1 O1 C25 C26 -4.2(5) . . . . ?
Cd1 O3 C31 O4 8.1(3) 2_756 . . . ?
Cd1 O3 C31 C30 -169.4(3) 2_756 . . . ?
Cd1 N1 C1 C2 -171.0(2) . . . . ?
Cd1 N1 C5 C4 171.6(3) . . . . ?
Cd1 N4 C22 C21 179.3(3) 1_464 . . . ?
Cd1 N4 C23 C24 179.3(3) 1_464 . . . ?
Cd1 C31 C30 C29 -160.1(11) 2_756 . . . ?
O4 C31 C30 C29 134.5(3) . . . . ?
O1 C25 C26 C27 -80.3(4) . . . . ?
O3 C31 C30 C29 -47.9(4) . . . . ?
O2 C25 C26 C27 94.9(4) . . . . ?
N1 C5 C4 C3 -0.6(5) . . . . ?
N4 C22 C21 C20 0.3(5) . . . . ?
C12 C11 C18 N3 123.7(3) . . . . ?
C12 C11 C18 O6 -59.0(4) . . . . ?
C12 C11 C10 C9 1.6(5) . . . . ?
C12 C13 C8 C7 179.1(3) . . . . ?
C12 C13 C8 C9 0.8(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C12 C17 C16 C15 1.5(5) . . . . ?
C25 C26 C27 C28 -164.8(3) . . . . ?
C11 C12 C13 C8 1.4(4) . . . . ?
C11 C12 C13 C14 178.9(2) . . . . ?
C11 C12 C17 C16 179.8(3) . . . . ?
C11 C10 C9 C8 0.7(5) . . . . ?
C13 C12 C11 C18 172.9(2) . . . . ?
C13 C12 C11 C10 -2.7(4) . . . . ?
C13 C12 C17 C16 -2.0(4) . . . . ?
C13 C8 C7 O5 -141.6(3) . . . . ?
C13 C8 C7 N2 40.8(4) . . . . ?
C13 C8 C9 C10 -1.9(5) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C20 C24 C23 N4 2.2(6) . . . . ?
C18 N3 C19 C20 88.4(3) . . . . ?
C18 C11 C10 C9 -173.9(3) . . . . ?
C17 C12 C11 C18 -8.9(4) . . . . ?
C17 C12 C11 C10 175.5(3) . . . . ?
C17 C12 C13 C8 -176.8(2) . . . . ?
C17 C12 C13 C14 0.7(4) . . . . ?
C8 C13 C14 C15 178.3(3) . . . . ?
C3 C2 C1 N1 0.0(5) . . . . ?
C2 C3 C6 N2 29.5(4) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C10 C11 C18 N3 -60.7(4) . . . . ?
C10 C11 C18 O6 116.6(3) . . . . ?
C14 C13 C8 C7 1.8(4) . . . . ?
C14 C13 C8 C9 -176.5(3) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C7 N2 C6 C3 -94.4(3) . . . . ?
C7 C8 C9 C10 179.7(3) . . . . ?
C1 N1 C5 C4 -0.7(5) . . . . ?
C19 N3 C18 O6 -1.2(4) . . . . ?
C19 N3 C18 C11 176.1(2) . . . . ?
C19 C20 C24 C23 175.6(3) . . . . ?
C19 C20 C21 C22 -176.8(3) . . . . ?
C9 C8 C7 O5 36.7(4) . . . . ?
C9 C8 C7 N2 -140.8(3) . . . . ?
C22 N4 C23 C24 -2.5(5) . . . . ?
C6 N2 C7 O5 3.4(5) . . . . ?
C6 N2 C7 C8 -179.1(3) . . . . ?
C6 C3 C2 C1 177.5(3) . . . . ?
C6 C3 C4 C5 -177.3(3) . . . . ?
C24 C20 C19 N3 32.6(4) . . . . ?
C24 C20 C21 C22 -0.6(5) . . . . ?
C5 N1 C1 C2 1.0(5) . . . . ?
C21 C20 C19 N3 -151.4(3) . . . . ?
C21 C20 C24 C23 -0.5(5) . . . . ?
C29 C28 C27 C26 -64.3(5) . . . . ?
C4 C3 C2 C1 -1.3(4) . . . . ?
C4 C3 C6 N2 -151.7(3) . . . . ?
C28 C29 C30 C31 179.0(3) . . . . ?
C30 C29 C28 C27 -178.2(3) . . . . ?
C23 N4 C22 C21 1.2(5) . . . . ?
