#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:31:46 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062671.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_7062671
loop_
_publ_author_name
'Zhang, Jinfang'
'Li, Wenjing'
'Ren, Simeng'
'Zhao, Shunchang'
'Tao, Xingyu'
'Chen, Qinghan'
'Yin, Dejing'
'Zhang, Chi'
_publ_section_title
;
 A new-AIE-ligand-based metal--organic framework “turn-on”
 sensor with extremely high sensitivity
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16706
_journal_page_last               16712
_journal_paper_doi               10.1039/D3NJ02818F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C36 H24 Cd Cl0 N2 O5'
_chemical_formula_weight         676.97
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-05-25 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                109.211(10)
_cell_angle_beta                 99.074(11)
_cell_angle_gamma                91.007(11)
_cell_formula_units_Z            2
_cell_length_a                   11.173(2)
_cell_length_b                   11.212(2)
_cell_length_c                   12.025(2)
_cell_measurement_reflns_used    9472
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.4354
_cell_measurement_theta_min      2.8130
_cell_volume                     1400.8(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25459
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.569
_diffrn_reflns_theta_min         2.813
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       needle
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0275P)²+0.9700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5054
_reflns_number_total             5769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02818f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7062670--7062671.cif.'
_cod_database_code               7062671
_shelx_shelxl_version_number     2016/6
_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.
;
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
Cd02 Cd 0.19628(2) 0.59034(2) 0.72858(2) 0.01683(7) Uani 1 1 d . U . . .
O2 O 0.39083(19) 0.5335(2) 0.7032(2) 0.0433(6) Uani 1 1 d . . . . .
N1 N 0.1755(2) 0.4057(2) 0.7844(2) 0.0186(5) Uani 1 1 d . . . . .
O1 O 0.04911(16) 0.68682(18) 0.85686(18) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.0816(3) 0.2875(3) 0.8848(3) 0.0266(6) Uani 1 1 d . . . . .
H8 H 0.027375 0.283472 0.934998 0.032 Uiso 1 1 calc R U . . .
N00L N 0.1706(2) 0.7532(2) 0.6431(2) 0.0228(5) Uani 1 1 d . . . . .
C1 C 0.0760(3) 0.8285(3) 0.4895(3) 0.0337(8) Uani 1 1 d . . . . .
H1 H 0.021712 0.813506 0.418472 0.040 Uiso 1 1 calc R U . . .
C00P C 0.2321(2) 0.1945(2) 0.7663(2) 0.0191(6) Uani 1 1 d . . . . .
C2 C 0.1496(3) 0.1862(3) 0.8395(3) 0.0261(6) Uani 1 1 d . . . . .
H2 H 0.140101 0.112580 0.857842 0.031 Uiso 1 1 calc R U . . .
C00Q C -0.2165(2) 0.7636(3) 0.8434(2) 0.0182(6) Uani 1 1 d . . . . .
C00S C -0.0365(2) 0.6350(3) 0.7718(3) 0.0197(6) Uani 1 1 d . . . . .
C4 C 0.5159(3) 0.1915(2) 0.7923(3) 0.0211(6) Uani 1 1 d . . . . .
H4 H 0.250(4) 0.461(4) 0.519(4) 0.044(12) Uiso 1 1 d . . . . .
H3 H 0.134(3) 0.442(3) 0.459(3) 0.036(10) Uiso 1 1 d . . . . .
O3 O 0.38392(17) 0.7185(2) 0.8382(2) 0.0304(5) Uani 1 1 d . U . . .
C3 C 0.4435(2) 0.6355(3) 0.7791(3) 0.0234(6) Uani 1 1 d . . . . .
O4 O 0.1850(2) 0.4490(2) 0.5262(2) 0.0307(5) Uani 1 1 d . . . . .
C010 C -0.1678(2) 0.6473(3) 0.7862(3) 0.0197(6) Uani 1 1 d . . . . .
C5 C -0.1438(2) 0.8796(3) 0.8938(3) 0.0233(6) Uani 1 1 d . . . . .
H5 H -0.061381 0.880236 0.889551 0.028 Uiso 1 1 calc R U . . .
O5 O -0.01752(17) 0.56479(18) 0.67027(18) 0.0238(4) Uani 1 1 d . . . . .
C013 C 0.6307(3) 0.1551(3) 0.7671(3) 0.0250(6) Uani 1 1 d . . . . .
C6 C -0.2420(3) 0.5371(3) 0.7383(3) 0.0276(7) Uani 1 1 d . . . . .
H6 H -0.209120 0.460996 0.703115 0.033 Uiso 1 1 calc R U . . .
C014 C 0.6183(3) 0.0263(3) 0.6821(3) 0.0249(6) Uani 1 1 d . . . . .
C7 C 0.5805(2) 0.6482(3) 0.7922(3) 0.0220(6) Uani 1 1 d . . . . .
C018 C 0.7351(3) 0.2334(3) 0.8259(3) 0.0337(7) Uani 1 1 d . . . . .
H018 H 0.810555 0.209720 0.806591 0.040 Uiso 1 1 calc R U . . .
C019 C -0.3172(3) 0.9915(3) 0.9549(3) 0.0264(6) Uani 1 1 d . . . . .
H019 H -0.349501 1.067071 0.993069 0.032 Uiso 1 1 calc R U . . .
C01A C -0.3451(2) 0.7645(3) 0.8478(3) 0.0200(6) Uani 1 1 d . . . . .
C01D C 0.7252(3) 0.3463(3) 0.9129(3) 0.0386(8) Uani 1 1 d . . . . .
H01D H 0.794214 0.400318 0.952062 0.046 Uiso 1 1 calc R U . . .
C01E C 0.2338(3) 0.8655(3) 0.6959(3) 0.0227(6) Uani 1 1 d . . . . .
H01E H 0.287134 0.878269 0.767083 0.027 Uiso 1 1 calc R U . . .
C01F C 0.6741(3) -0.1712(3) 0.5592(3) 0.0379(8) Uani 1 1 d . . . . .
H01F H 0.733228 -0.224776 0.530668 0.045 Uiso 1 1 calc R U . . .
C01L C 0.2423(2) 0.3080(2) 0.7433(3) 0.0199(6) Uani 1 1 d . . . . .
H01L H 0.298876 0.316236 0.696736 0.024 Uiso 1 1 calc R U . . .
C01M C -0.3660(3) 0.5385(3) 0.7421(3) 0.0278(7) Uani 1 1 d . . . . .
H01M H -0.414141 0.462546 0.709545 0.033 Uiso 1 1 calc R U . . .
C01N C -0.1919(3) 0.9906(3) 0.9483(3) 0.0267(6) Uani 1 1 d . . . . .
H01N H -0.142347 1.065527 0.980988 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.4947(3) -0.0161(3) 0.6503(3) 0.0225(6) Uani 1 1 d . . . . .
C01R C 0.1410(3) 0.9453(3) 0.5464(3) 0.0299(7) Uani 1 1 d . . . . .
H01R H 0.128794 1.010463 0.514844 0.036 Uiso 1 1 calc R U . . .
C01T C 0.0959(2) 0.3947(3) 0.8540(3) 0.0225(6) Uani 1 1 d . . . . .
H01T H 0.048563 0.461783 0.882619 0.027 Uiso 1 1 calc R U . . .
C01V C -0.3906(3) 0.8828(3) 0.9060(3) 0.0258(6) Uani 1 1 d . . . . .
H01V H -0.472890 0.885654 0.910626 0.031 Uiso 1 1 calc R U . . .
C020 C 0.5073(3) 0.3039(3) 0.8834(3) 0.0294(7) Uani 1 1 d . . . . .
H020 H 0.432300 0.327411 0.904235 0.035 Uiso 1 1 calc R U . . .
C023 C 0.5530(3) -0.2130(3) 0.5220(3) 0.0376(8) Uani 1 1 d . . . . .
H023 H 0.531419 -0.293605 0.466570 0.045 Uiso 1 1 calc R U . . .
C024 C 0.4234(3) 0.0867(2) 0.7179(3) 0.0202(6) Uani 1 1 d . . . . .
C028 C 0.7081(3) -0.0505(3) 0.6383(3) 0.0318(7) Uani 1 1 d . . . . .
H028 H 0.789581 -0.021157 0.661828 0.038 Uiso 1 1 calc R U . . .
C029 C 0.0935(3) 0.7354(3) 0.5405(3) 0.0291(7) Uani 1 1 d . . . . .
H029 H 0.050321 0.657042 0.502275 0.035 Uiso 1 1 calc R U . . .
C02B C 0.4624(3) -0.1365(3) 0.5662(3) 0.0310(7) Uani 1 1 d . . . . .
H02B H 0.380943 -0.165552 0.539659 0.037 Uiso 1 1 calc R U . . .
C02E C 0.2239(2) 0.9642(2) 0.6498(3) 0.0206(6) Uani 1 1 d . . . . .
C02F C 0.6121(3) 0.3806(3) 0.9429(3) 0.0344(8) Uani 1 1 d . . . . .
H02F H 0.607007 0.456131 1.003907 0.041 Uiso 1 1 calc R U . . .
C02G C 0.3017(3) 0.0841(2) 0.7120(3) 0.0202(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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O2 Cd02 O5 152.65(8) . . ?
O2 Cd02 N00L 103.06(9) . . ?
O5 Cd02 N00L 81.16(7) . . ?
O2 Cd02 N1 86.08(8) . . ?
O5 Cd02 N1 85.93(7) . . ?
N00L Cd02 N1 166.05(8) . . ?
O2 Cd02 O4 72.28(9) . . ?
O5 Cd02 O4 81.24(8) . . ?
N00L Cd02 O4 85.64(8) . . ?
N1 Cd02 O4 87.20(8) . . ?
O2 Cd02 O3 54.60(8) . . ?
O5 Cd02 O3 151.66(7) . . ?
N00L Cd02 O3 83.05(8) . . ?
N1 Cd02 O3 110.89(8) . . ?
O4 Cd02 O3 120.83(8) . . ?
O2 Cd02 O1 151.11(8) . . ?
O5 Cd02 O1 54.53(7) . . ?
N00L Cd02 O1 88.40(8) . . ?
N1 Cd02 O1 88.39(7) . . ?
O4 Cd02 O1 135.75(8) . . ?
O3 Cd02 O1 101.78(7) . . ?
O2 Cd02 C3 27.52(9) . . ?
O5 Cd02 C3 173.51(7) . . ?
N00L Cd02 C3 92.61(8) . . ?
N1 Cd02 C3 100.10(8) . . ?
O4 Cd02 C3 96.59(9) . . ?
O3 Cd02 C3 27.09(8) . . ?
O1 Cd02 C3 127.50(8) . . ?
O2 Cd02 C00S 172.82(8) . . ?
O5 Cd02 C00S 27.38(8) . . ?
N00L Cd02 C00S 84.12(8) . . ?
N1 Cd02 C00S 86.85(8) . . ?
O4 Cd02 C00S 108.61(9) . . ?
O3 Cd02 C00S 127.46(8) . . ?
O1 Cd02 C00S 27.14(8) . . ?
C3 Cd02 C00S 154.21(9) . . ?
C3 O2 Cd02 95.01(18) . . ?
C01L N1 C01T 118.0(2) . . ?
C01L N1 Cd02 119.83(18) . . ?
C01T N1 Cd02 122.18(18) . . ?
C00S O1 Cd02 89.92(16) . . ?
C01T C8 C2 118.7(3) . . ?
C01T C8 H8 120.7 . . ?
C2 C8 H8 120.7 . . ?
C01E N00L C029 118.1(2) . . ?
C01E N00L Cd02 120.63(19) . . ?
C029 N00L Cd02 121.30(18) . . ?
C029 C1 C01R 118.7(3) . . ?
C029 C1 H1 120.6 . . ?
C01R C1 H1 120.6 . . ?
C2 C00P C01L 116.9(3) . . ?
C2 C00P C02G 120.7(2) . . ?
C01L C00P C02G 122.4(2) . . ?
C8 C2 C00P 120.0(3) . . ?
C8 C2 H2 120.0 . . ?
C00P C2 H2 120.0 . . ?
C5 C00Q C010 122.2(2) . . ?
C5 C00Q C01A 118.7(3) . . ?
C010 C00Q C01A 119.1(2) . . ?
O1 C00S O5 121.9(2) . . ?
O1 C00S C010 122.0(3) . . ?
O5 C00S C010 116.0(2) . . ?
O1 C00S Cd02 62.93(14) . . ?
O5 C00S Cd02 58.97(13) . . ?
C010 C00S Cd02 174.5(2) . . ?
C020 C4 C013 119.3(3) . . ?
C020 C4 C024 131.9(3) . . ?
C013 C4 C024 108.4(2) . . ?
C3 O3 Cd02 89.53(17) . . ?
O3 C3 O2 120.8(3) . . ?
O3 C3 C7 123.3(3) . . ?
O2 C3 C7 115.9(3) . . ?
O3 C3 Cd02 63.38(15) . . ?
O2 C3 Cd02 57.47(15) . . ?
C7 C3 Cd02 172.9(2) . . ?
Cd02 O4 H4 98(3) . . ?
Cd02 O4 H3 132(2) . . ?
H4 O4 H3 110(4) . . ?
C6 C010 C00Q 120.1(2) . . ?
C6 C010 C00S 115.8(3) . . ?
C00Q C010 C00S 124.1(2) . . ?
C01N C5 C00Q 121.5(3) . . ?
C01N C5 H5 119.2 . . ?
C00Q C5 H5 119.2 . . ?
C00S O5 Cd02 93.65(16) . . ?
C018 C013 C4 121.2(3) . . ?
C018 C013 C014 129.5(3) . . ?
C4 C013 C014 109.2(3) . . ?
C010 C6 C01M 120.6(3) . . ?
C010 C6 H6 119.7 . . ?
C01M C6 H6 119.7 . . ?
C028 C014 C01Q 122.0(3) . . ?
C028 C014 C013 129.1(3) . . ?
C01Q C014 C013 108.9(3) . . ?
C01M C7 C01A 119.2(2) 1_655 1_655 ?
C01M C7 C3 115.6(3) 1_655 . ?
C01A C7 C3 125.1(3) 1_655 . ?
C01D C018 C013 119.0(3) . . ?
C01D C018 H018 120.5 . . ?
C013 C018 H018 120.5 . . ?
C01V C019 C01N 120.4(3) . . ?
C01V C019 H019 119.8 . . ?
C01N C019 H019 119.8 . . ?
C01V C01A C7 123.8(2) . 1_455 ?
C01V C01A C00Q 117.5(3) . . ?
C7 C01A C00Q 118.7(3) 1_455 . ?
C018 C01D C02F 120.3(3) . . ?
C018 C01D H01D 119.8 . . ?
C02F C01D H01D 119.8 . . ?
N00L C01E C02E 123.4(3) . . ?
N00L C01E H01E 118.3 . . ?
C02E C01E H01E 118.3 . . ?
C023 C01F C028 120.4(3) . . ?
C023 C01F H01F 119.8 . . ?
C028 C01F H01F 119.8 . . ?
N1 C01L C00P 123.8(3) . . ?
N1 C01L H01L 118.1 . . ?
C00P C01L H01L 118.1 . . ?
C7 C01M C6 122.2(3) 1_455 . ?
C7 C01M H01M 118.9 1_455 . ?
C6 C01M H01M 118.9 . . ?
C5 C01N C019 120.0(3) . . ?
C5 C01N H01N 120.0 . . ?
C019 C01N H01N 120.0 . . ?
C02B C01Q C014 118.1(3) . . ?
C02B C01Q C024 133.5(3) . . ?
C014 C01Q C024 108.4(2) . . ?
C02E C01R C1 119.6(3) . . ?
C02E C01R H01R 120.2 . . ?
C1 C01R H01R 120.2 . . ?
N1 C01T C8 122.6(3) . . ?
N1 C01T H01T 118.7 . . ?
C8 C01T H01T 118.7 . . ?
C019 C01V C01A 121.8(3) . . ?
C019 C01V H01V 119.1 . . ?
C01A C01V H01V 119.1 . . ?
C02F C020 C4 119.0(3) . . ?
C02F C020 H020 120.5 . . ?
C4 C020 H020 120.5 . . ?
C01F C023 C02B 121.1(3) . . ?
C01F C023 H023 119.4 . . ?
C02B C023 H023 119.4 . . ?
C02G C024 C4 127.8(3) . . ?
C02G C024 C01Q 127.1(3) . . ?
C4 C024 C01Q 105.1(2) . . ?
C01F C028 C014 118.7(3) . . ?
C01F C028 H028 120.7 . . ?
C014 C028 H028 120.7 . . ?
N00L C029 C1 122.5(3) . . ?
N00L C029 H029 118.7 . . ?
C1 C029 H029 118.7 . . ?
C023 C02B C01Q 119.5(3) . . ?
C023 C02B H02B 120.3 . . ?
C01Q C02B H02B 120.3 . . ?
C01R C02E C01E 117.5(3) . . ?
C01R C02E C02G 122.8(2) . 1_565 ?
C01E C02E C02G 119.7(3) . 1_565 ?
C020 C02F C01D 121.1(3) . . ?
C020 C02F H02F 119.5 . . ?
C01D C02F H02F 119.5 . . ?
C024 C02G C02E 120.9(3) . 1_545 ?
C024 C02G C00P 125.6(2) . . ?
C02E C02G C00P 113.5(2) 1_545 . ?
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
Cd02 O2 2.314(2) . ?
Cd02 O5 2.3655(19) . ?
Cd02 N00L 2.374(2) . ?
Cd02 N1 2.395(2) . ?
Cd02 O4 2.410(2) . ?
Cd02 O3 2.444(2) . ?
Cd02 O1 2.4531(19) . ?
Cd02 C3 2.734(3) . ?
Cd02 C00S 2.755(3) . ?
O2 C3 1.268(4) . ?
N1 C01L 1.339(3) . ?
N1 C01T 1.344(4) . ?
O1 C00S 1.257(3) . ?
C8 C01T 1.383(4) . ?
C8 C2 1.385(4) . ?
C8 H8 0.9300 . ?
N00L C01E 1.337(4) . ?
N00L C029 1.342(4) . ?
C1 C029 1.376(4) . ?
C1 C01R 1.390(4) . ?
C1 H1 0.9300 . ?
C00P C2 1.393(4) . ?
C00P C01L 1.395(4) . ?
C00P C02G 1.491(4) . ?
C2 H2 0.9300 . ?
C00Q C5 1.418(4) . ?
C00Q C010 1.422(4) . ?
C00Q C01A 1.446(4) . ?
C00S O5 1.270(3) . ?
C00S C010 1.507(4) . ?
C4 C020 1.388(4) . ?
C4 C013 1.402(4) . ?
C4 C024 1.491(4) . ?
O3 C3 1.245(4) . ?
C3 C7 1.513(4) . ?
O4 H4 0.76(4) . ?
O4 H3 0.89(4) . ?
C010 C6 1.375(4) . ?
C5 C01N 1.365(4) . ?
C5 H5 0.9300 . ?
C013 C018 1.388(4) . ?
C013 C014 1.458(4) . ?
C6 C01M 1.394(4) . ?
C6 H6 0.9300 . ?
C014 C028 1.387(4) . ?
C014 C01Q 1.403(4) . ?
C7 C01M 1.373(4) 1_655 ?
C7 C01A 1.433(4) 1_655 ?
C018 C01D 1.370(5) . ?
C018 H018 0.9300 . ?
C019 C01V 1.358(4) . ?
C019 C01N 1.415(4) . ?
C019 H019 0.9300 . ?
C01A C01V 1.426(4) . ?
C01D C02F 1.394(5) . ?
C01D H01D 0.9300 . ?
C01E C02E 1.390(4) . ?
C01E H01E 0.9300 . ?
C01F C023 1.377(5) . ?
C01F C028 1.379(5) . ?
C01F H01F 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01Q C02B 1.395(4) . ?
C01Q C024 1.497(4) . ?
C01R C02E 1.380(4) . ?
C01R H01R 0.9300 . ?
C01T H01T 0.9300 . ?
C01V H01V 0.9300 . ?
C020 C02F 1.385(4) . ?
C020 H020 0.9300 . ?
C023 C02B 1.394(5) . ?
C023 H023 0.9300 . ?
C024 C02G 1.350(4) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C02B H02B 0.9300 . ?
C02E C02G 1.489(4) 1_565 ?
C02F H02F 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
C01T C8 C2 C00P 1.3(5) . . . . ?
C01L C00P C2 C8 0.5(4) . . . . ?
C02G C00P C2 C8 -177.0(3) . . . . ?
Cd02 O1 C00S O5 0.1(3) . . . . ?
Cd02 O1 C00S C010 177.1(2) . . . . ?
Cd02 O3 C3 O2 -2.9(3) . . . . ?
Cd02 O3 C3 C7 177.3(2) . . . . ?
Cd02 O2 C3 O3 3.0(3) . . . . ?
Cd02 O2 C3 C7 -177.1(2) . . . . ?
C5 C00Q C010 C6 -179.8(3) . . . . ?
C01A C00Q C010 C6 -1.5(4) . . . . ?
C5 C00Q C010 C00S -0.6(4) . . . . ?
C01A C00Q C010 C00S 177.6(3) . . . . ?
O1 C00S C010 C6 -134.6(3) . . . . ?
O5 C00S C010 C6 42.6(4) . . . . ?
O1 C00S C010 C00Q 46.2(4) . . . . ?
O5 C00S C010 C00Q -136.6(3) . . . . ?
C010 C00Q C5 C01N 179.9(3) . . . . ?
C01A C00Q C5 C01N 1.6(4) . . . . ?
O1 C00S O5 Cd02 -0.1(3) . . . . ?
C010 C00S O5 Cd02 -177.3(2) . . . . ?
C020 C4 C013 C018 -4.4(4) . . . . ?
C024 C4 C013 C018 -178.4(3) . . . . ?
C020 C4 C013 C014 171.2(3) . . . . ?
C024 C4 C013 C014 -2.8(3) . . . . ?
C00Q C010 C6 C01M 1.9(5) . . . . ?
C00S C010 C6 C01M -177.3(3) . . . . ?
C018 C013 C014 C028 -0.3(5) . . . . ?
C4 C013 C014 C028 -175.4(3) . . . . ?
C018 C013 C014 C01Q 177.6(3) . . . . ?
C4 C013 C014 C01Q 2.5(3) . . . . ?
O3 C3 C7 C01M 165.5(3) . . . 1_655 ?
O2 C3 C7 C01M -14.3(4) . . . 1_655 ?
O3 C3 C7 C01A -16.9(5) . . . 1_655 ?
O2 C3 C7 C01A 163.3(3) . . . 1_655 ?
C4 C013 C018 C01D 2.2(5) . . . . ?
C014 C013 C018 C01D -172.4(3) . . . . ?
C5 C00Q C01A C01V -1.7(4) . . . . ?
C010 C00Q C01A C01V 180.0(3) . . . . ?
C5 C00Q C01A C7 177.2(3) . . . 1_455 ?
C010 C00Q C01A C7 -1.2(4) . . . 1_455 ?
C013 C018 C01D C02F 1.1(5) . . . . ?
C029 N00L C01E C02E -0.1(4) . . . . ?
Cd02 N00L C01E C02E 179.3(2) . . . . ?
C01T N1 C01L C00P 1.5(4) . . . . ?
Cd02 N1 C01L C00P -176.8(2) . . . . ?
C2 C00P C01L N1 -2.0(4) . . . . ?
C02G C00P C01L N1 175.5(3) . . . . ?
C010 C6 C01M C7 0.5(5) . . . 1_455 ?
C00Q C5 C01N C019 -0.3(5) . . . . ?
C01V C019 C01N C5 -0.9(5) . . . . ?
C028 C014 C01Q C02B -4.1(4) . . . . ?
C013 C014 C01Q C02B 177.9(3) . . . . ?
C028 C014 C01Q C024 176.9(3) . . . . ?
C013 C014 C01Q C024 -1.1(3) . . . . ?
C029 C1 C01R C02E 2.0(5) . . . . ?
C01L N1 C01T C8 0.4(4) . . . . ?
Cd02 N1 C01T C8 178.7(2) . . . . ?
C2 C8 C01T N1 -1.8(5) . . . . ?
C01N C019 C01V C01A 0.7(5) . . . . ?
C7 C01A C01V C019 -178.2(3) 1_455 . . . ?
C00Q C01A C01V C019 0.6(4) . . . . ?
C013 C4 C020 C02F 3.3(4) . . . . ?
C024 C4 C020 C02F 175.7(3) . . . . ?
C028 C01F C023 C02B -2.2(5) . . . . ?
C020 C4 C024 C02G 9.2(5) . . . . ?
C013 C4 C024 C02G -177.9(3) . . . . ?
C020 C4 C024 C01Q -170.9(3) . . . . ?
C013 C4 C024 C01Q 2.1(3) . . . . ?
C02B C01Q C024 C02G 0.7(5) . . . . ?
C014 C01Q C024 C02G 179.4(3) . . . . ?
C02B C01Q C024 C4 -179.3(3) . . . . ?
C014 C01Q C024 C4 -0.6(3) . . . . ?
C023 C01F C028 C014 1.8(5) . . . . ?
C01Q C014 C028 C01F 1.4(5) . . . . ?
C013 C014 C028 C01F 178.9(3) . . . . ?
C01E N00L C029 C1 -1.2(5) . . . . ?
Cd02 N00L C029 C1 179.4(2) . . . . ?
C01R C1 C029 N00L 0.3(5) . . . . ?
C01F C023 C02B C01Q -0.7(5) . . . . ?
C014 C01Q C02B C023 3.7(4) . . . . ?
C024 C01Q C02B C023 -177.7(3) . . . . ?
C1 C01R C02E C01E -3.2(5) . . . . ?
C1 C01R C02E C02G 176.6(3) . . . 1_565 ?
N00L C01E C02E C01R 2.3(4) . . . . ?
N00L C01E C02E C02G -177.4(3) . . . 1_565 ?
C4 C020 C02F C01D -0.2(5) . . . . ?
C018 C01D C02F C020 -2.1(5) . . . . ?
C4 C024 C02G C02E -169.0(3) . . . 1_545 ?
C01Q C024 C02G C02E 11.1(4) . . . 1_545 ?
C4 C024 C02G C00P 9.6(5) . . . . ?
C01Q C024 C02G C00P -170.4(3) . . . . ?
C2 C00P C02G C024 -128.5(3) . . . . ?
C01L C00P C02G C024 54.1(4) . . . . ?
C2 C00P C02G C02E 50.2(4) . . . 1_545 ?
C01L C00P C02G C02E -127.2(3) . . . 1_545 ?
