#------------------------------------------------------------------------------
#$Date: 2023-06-05 08:01:09 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284342 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246810.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_7246810
loop_
_publ_author_name
'Song, Xiaoming'
'Dong, Wenzhuo'
'Hou, Xiufang'
'Zhao, Qingxia'
'Zhang, Zhuangzhuang'
'Ren, Yixia'
_publ_section_title
;
 The high fluorescence sensitivity property and quenching mechanism of
 one-dimensional Cd-HCIA-1 sensor for nitrobenzene.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              14907
_journal_page_last               14917
_journal_paper_doi               10.1039/d3cp00295k
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C52 H36 Cd2 N4 O14, 4(H2 O), H4 O'
_chemical_formula_sum            'C52 H48 Cd2 N4 O19'
_chemical_formula_weight         1257.74
_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             2022-08-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-01-05 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                92.118(5)
_cell_angle_beta                 106.385(5)
_cell_angle_gamma                116.737(5)
_cell_formula_units_Z            1
_cell_length_a                   10.116(3)
_cell_length_b                   10.401(4)
_cell_length_c                   13.707(5)
_cell_measurement_reflns_used    4829
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.503
_cell_measurement_theta_min      2.233
_cell_volume                     1212.9(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.919
_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  0.0120
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7705
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.546
_diffrn_reflns_theta_min         2.362
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0342 before and 0.0195 after correction.
The Ratio of minimum to maximum transmission is 0.9216.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5686
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0289
_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)+(0.0373P)²+0.8116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5222
_reflns_number_total             5686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp00295k2.cif
_cod_data_source_block           yd2017_a
_cod_depositor_comments          'Adding full bibliography for 7246810.cif.'
_cod_database_code               7246810
_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_max   0.869
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O10(0.5)
4.a Riding coordinates:
 O8(H8A,H8B), O9(H9C,H9D), O10(H10A,H10B)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7A), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26)
4.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_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 0.14438(2) 0.62193(2) 0.82272(2) 0.02612(6) Uani 1 1 d . . . . .
O1 O 0.4078(2) 0.6263(2) 0.84361(15) 0.0425(4) Uani 1 1 d . . . . .
O2 O 0.2131(2) 0.5481(2) 0.69685(15) 0.0393(4) Uani 1 1 d . . . . .
O3 O 0.8960(2) 0.5985(2) 0.84057(14) 0.0368(4) Uani 1 1 d . . . . .
O4 O 0.8941(2) 0.5093(2) 0.69478(15) 0.0459(5) Uani 1 1 d . . . . .
O5 O 0.3333(2) 0.2421(2) 0.47578(14) 0.0429(5) Uani 1 1 d . . . . .
O6 O -0.0969(2) -0.4157(2) 0.09960(16) 0.0439(5) Uani 1 1 d . . . . .
O7 O -0.0954(3) -0.2518(3) 0.00098(17) 0.0588(6) Uani 1 1 d . . . . .
H7 H -0.113784 -0.317743 -0.043834 0.088 Uiso 1 1 calc R U . . .
N1 N 0.2375(2) 0.8621(2) 0.80073(17) 0.0328(4) Uani 1 1 d . . . . .
N2 N 0.2498(2) 0.7721(2) 0.98249(15) 0.0288(4) Uani 1 1 d . . . . .
C1 C 0.3459(3) 0.5667(3) 0.75123(19) 0.0284(5) Uani 1 1 d . . . . .
C2 C 0.4265(3) 0.5090(2) 0.70026(17) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.5830(3) 0.5490(2) 0.74794(18) 0.0267(4) Uani 1 1 d . . . . .
H3 H 0.640043 0.613891 0.811247 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6544(3) 0.4914(2) 0.70029(17) 0.0256(4) Uani 1 1 d . . . . .
C5 C 0.5679(3) 0.3919(3) 0.60840(18) 0.0296(5) Uani 1 1 d . . . . .
H5 H 0.615945 0.353948 0.576373 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4097(3) 0.3478(3) 0.56336(18) 0.0293(5) Uani 1 1 d . . . . .
C7 C 0.3399(3) 0.4091(3) 0.60803(18) 0.0287(5) Uani 1 1 d . . . . .
H7A H 0.234838 0.383322 0.576125 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8250(3) 0.5354(2) 0.74843(19) 0.0281(5) Uani 1 1 d . . . . .
C9 C 0.1679(3) 0.1821(3) 0.4329(2) 0.0401(6) Uani 1 1 d . . . . .
H9A H 0.141603 0.256562 0.407931 0.048 Uiso 1 1 calc R U . . .
H9B H 0.119867 0.146415 0.485207 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1087(3) 0.0585(3) 0.3453(2) 0.0336(5) Uani 1 1 d . . . . .
C11 C 0.0804(3) -0.0811(3) 0.3628(2) 0.0430(6) Uani 1 1 d . . . . .
H11 H 0.102252 -0.097408 0.430385 0.052 Uiso 1 1 calc R U . . .
C12 C 0.0204(3) -0.1952(3) 0.2814(2) 0.0410(6) Uani 1 1 d . . . . .
H12 H 0.002304 -0.287909 0.294128 0.049 Uiso 1 1 calc R U . . .
C13 C -0.0126(3) -0.1724(3) 0.1816(2) 0.0324(5) Uani 1 1 d . . . . .
C14 C 0.0179(3) -0.0339(3) 0.1643(2) 0.0352(5) Uani 1 1 d . . . . .
H14 H -0.001909 -0.017267 0.096763 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0773(3) 0.0802(3) 0.2454(2) 0.0351(5) Uani 1 1 d . . . . .
H15 H 0.096262 0.172835 0.232191 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0737(3) -0.2925(3) 0.0927(2) 0.0369(5) Uani 1 1 d . . . . .
C17 C 0.2358(3) 0.9021(3) 0.7095(2) 0.0454(7) Uani 1 1 d . . . . .
H17 H 0.197096 0.830184 0.651275 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2891(4) 1.0453(4) 0.6981(3) 0.0554(8) Uani 1 1 d . . . . .
H18 H 0.286969 1.070175 0.633446 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3450(4) 1.1502(4) 0.7827(3) 0.0554(8) Uani 1 1 d . . . . .
H19 H 0.380231 1.247850 0.776381 0.066 Uiso 1 1 calc R U . . .
C20 C 0.3494(3) 1.1117(3) 0.8777(3) 0.0442(7) Uani 1 1 d . . . . .
H20 H 0.388374 1.182689 0.936541 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2948(3) 0.9652(3) 0.8844(2) 0.0317(5) Uani 1 1 d . . . . .
C22 C 0.2985(3) 0.9156(3) 0.9846(2) 0.0300(5) Uani 1 1 d . . . . .
C23 C 0.3504(3) 1.0104(3) 1.0763(2) 0.0422(6) Uani 1 1 d . . . . .
H23 H 0.383809 1.109717 1.076884 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3527(3) 0.9580(4) 1.1666(2) 0.0472(7) Uani 1 1 d . . . . .
H24 H 0.388182 1.021176 1.228997 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3020(4) 0.8112(4) 1.1636(2) 0.0451(7) Uani 1 1 d . . . . .
H25 H 0.301243 0.772733 1.223774 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2522(3) 0.7219(3) 1.0702(2) 0.0375(5) Uani 1 1 d . . . . .
H26 H 0.218843 0.622364 1.068360 0.045 Uiso 1 1 calc R U . . .
O8 O 0.1567(5) 0.6536(3) 0.5023(2) 0.0924(10) Uani 1 1 d . . . . .
H8A H 0.092108 0.603258 0.443042 0.139 Uiso 1 1 d R U . . .
H8B H 0.115838 0.607148 0.544902 0.139 Uiso 1 1 d R U . . .
O9 O 0.4721(7) 0.8995(8) 0.5750(5) 0.241(4) Uani 1 1 d . . . . .
H9C H 0.376712 0.880577 0.557608 0.361 Uiso 1 1 d R U . . .
H9D H 0.477062 0.891817 0.514338 0.361 Uiso 1 1 d R U . . .
O10 O 0.4797(18) 0.4430(10) 0.9667(7) 0.202(6) Uani 0.5 1 d . U P . .
H10A H 0.503136 0.403853 1.017735 0.302 Uiso 1 1 d R U . . .
H10B H 0.505256 0.534173 0.964875 0.302 Uiso 1 1 d 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 C1 26.52(7) . . ?
O2 Cd1 O1 53.30(6) . . ?
O2 Cd1 O3 135.91(6) . 1_455 ?
O2 Cd1 O4 83.04(7) . 1_455 ?
O2 Cd1 O6 96.15(7) . 2_556 ?
O2 Cd1 N1 95.84(8) . . ?
O2 Cd1 N2 142.06(7) . . ?
O2 Cd1 C1 26.87(7) . . ?
O3 Cd1 O1 167.06(6) 1_455 . ?
O3 Cd1 C1 160.64(7) 1_455 . ?
O4 Cd1 O1 135.28(6) 1_455 . ?
O4 Cd1 O3 52.90(6) 1_455 1_455 ?
O4 Cd1 C1 109.11(7) 1_455 . ?
O6 Cd1 O1 82.70(7) 2_556 . ?
O6 Cd1 O3 86.78(7) 2_556 1_455 ?
O6 Cd1 O4 94.21(8) 2_556 1_455 ?
O6 Cd1 C1 87.76(7) 2_556 . ?
N1 Cd1 O1 93.38(7) . . ?
N1 Cd1 O3 94.24(7) . 1_455 ?
N1 Cd1 O4 101.07(8) . 1_455 ?
N1 Cd1 O6 161.58(8) . 2_556 ?
N1 Cd1 C1 96.77(7) . . ?
N2 Cd1 O1 91.03(6) . . ?
N2 Cd1 O3 81.58(6) . 1_455 ?
N2 Cd1 O4 133.69(7) . 1_455 ?
N2 Cd1 O6 90.80(7) . 2_556 ?
N2 Cd1 N1 71.22(8) . . ?
N2 Cd1 C1 117.08(7) . . ?
C1 O1 Cd1 84.74(14) . . ?
C1 O2 Cd1 98.98(15) . . ?
C8 O3 Cd1 89.71(14) . 1_655 ?
C8 O4 Cd1 96.50(15) . 1_655 ?
C6 O5 C9 117.50(19) . . ?
C16 O6 Cd1 156.72(19) . 2_556 ?
C16 O7 H7 109.5 . . ?
C17 N1 Cd1 123.5(2) . . ?
C17 N1 C21 118.9(2) . . ?
C21 N1 Cd1 117.58(17) . . ?
C22 N2 Cd1 117.44(16) . . ?
C26 N2 Cd1 123.21(17) . . ?
C26 N2 C22 119.1(2) . . ?
O1 C1 Cd1 68.75(13) . . ?
O1 C1 O2 122.6(2) . . ?
O1 C1 C2 120.1(2) . . ?
O2 C1 Cd1 54.14(12) . . ?
O2 C1 C2 117.3(2) . . ?
C2 C1 Cd1 168.53(17) . . ?
C3 C2 C1 120.3(2) . . ?
C7 C2 C1 118.9(2) . . ?
C7 C2 C3 120.6(2) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C8 120.8(2) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 C8 119.3(2) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
O5 C6 C5 115.4(2) . . ?
O5 C6 C7 124.7(2) . . ?
C7 C6 C5 119.9(2) . . ?
C2 C7 H7A 120.1 . . ?
C6 C7 C2 119.7(2) . . ?
C6 C7 H7A 120.1 . . ?
O3 C8 O4 120.8(2) . . ?
O3 C8 C4 119.9(2) . . ?
O4 C8 C4 119.2(2) . . ?
O5 C9 H9A 110.1 . . ?
O5 C9 H9B 110.1 . . ?
O5 C9 C10 107.9(2) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C11 C10 C9 121.3(3) . . ?
C15 C10 C9 120.2(2) . . ?
C15 C10 C11 118.5(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 C16 121.1(2) . . ?
C14 C13 C16 119.7(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 120.6(2) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
O6 C16 O7 121.0(2) . . ?
O6 C16 C13 125.0(3) . . ?
O7 C16 C13 113.9(2) . . ?
N1 C17 H17 118.8 . . ?
N1 C17 C18 122.4(3) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.7(3) . . ?
C21 C20 H20 120.6 . . ?
N1 C21 C20 121.4(3) . . ?
N1 C21 C22 116.9(2) . . ?
C20 C21 C22 121.8(2) . . ?
N2 C22 C21 116.5(2) . . ?
N2 C22 C23 120.9(2) . . ?
C23 C22 C21 122.6(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
N2 C26 C25 122.5(3) . . ?
N2 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
H8A O8 H8B 104.5 . . ?
H9C O9 H9D 97.5 . . ?
O10 O10 H10A 87.8 2_667 . ?
O10 O10 H10B 44.6 2_667 . ?
H10A O10 H10B 129.6 . . ?
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 2.578(2) . ?
Cd1 O2 2.2602(18) . ?
Cd1 O3 2.4965(19) 1_455 ?
Cd1 O4 2.352(2) 1_455 ?
Cd1 O6 2.344(2) 2_556 ?
Cd1 N1 2.306(2) . ?
Cd1 N2 2.303(2) . ?
Cd1 C1 2.755(2) . ?
O1 C1 1.235(3) . ?
O2 C1 1.261(3) . ?
O3 C8 1.243(3) . ?
O4 C8 1.245(3) . ?
O5 C6 1.364(3) . ?
O5 C9 1.419(3) . ?
O6 C16 1.207(3) . ?
O7 H7 0.8200 . ?
O7 C16 1.333(3) . ?
N1 C17 1.331(4) . ?
N1 C21 1.333(3) . ?
N2 C22 1.341(3) . ?
N2 C26 1.327(3) . ?
C1 C2 1.498(3) . ?
C2 C3 1.382(3) . ?
C2 C7 1.380(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(3) . ?
C4 C5 1.375(3) . ?
C4 C8 1.499(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 C7 1.378(3) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.497(3) . ?
C10 C11 1.392(4) . ?
C10 C15 1.367(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(4) . ?
C13 C14 1.375(4) . ?
C13 C16 1.481(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(4) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.369(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.355(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(4) . ?
C21 C22 1.482(4) . ?
C22 C23 1.378(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(4) . ?
C26 H26 0.9300 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8499 . ?
O9 H9C 0.8501 . ?
O9 H9D 0.8497 . ?
O10 O10 1.296(17) 2_667 ?
O10 H10A 0.8517 . ?
O10 H10B 0.8671 . ?
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 O1 C1 O2 6.2(2) . . . . ?
Cd1 O1 C1 C2 -171.9(2) . . . . ?
Cd1 O2 C1 O1 -7.1(3) . . . . ?
Cd1 O2 C1 C2 171.03(17) . . . . ?
Cd1 O3 C8 O4 2.2(2) 1_655 . . . ?
Cd1 O3 C8 C4 -177.05(19) 1_655 . . . ?
Cd1 O4 C8 O3 -2.4(3) 1_655 . . . ?
Cd1 O4 C8 C4 176.91(18) 1_655 . . . ?
Cd1 O6 C16 O7 -161.4(4) 2_556 . . . ?
Cd1 O6 C16 C13 21.9(7) 2_556 . . . ?
Cd1 N1 C17 C18 178.7(2) . . . . ?
Cd1 N1 C21 C20 -178.33(18) . . . . ?
Cd1 N1 C21 C22 2.2(3) . . . . ?
Cd1 N2 C22 C21 -6.3(3) . . . . ?
Cd1 N2 C22 C23 174.44(18) . . . . ?
Cd1 N2 C26 C25 -173.8(2) . . . . ?
Cd1 C1 C2 C3 -152.9(7) . . . . ?
Cd1 C1 C2 C7 23.5(9) . . . . ?
O1 C1 C2 C3 -14.1(3) . . . . ?
O1 C1 C2 C7 162.3(2) . . . . ?
O2 C1 C2 C3 167.7(2) . . . . ?
O2 C1 C2 C7 -15.9(3) . . . . ?
O5 C6 C7 C2 176.0(2) . . . . ?
O5 C9 C10 C11 82.7(3) . . . . ?
O5 C9 C10 C15 -99.0(3) . . . . ?
N1 C17 C18 C19 -0.3(5) . . . . ?
N1 C21 C22 N2 2.7(3) . . . . ?
N1 C21 C22 C23 -178.0(2) . . . . ?
N2 C22 C23 C24 0.0(4) . . . . ?
C1 C2 C3 C4 178.5(2) . . . . ?
C1 C2 C7 C6 -175.9(2) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C2 C3 C4 C8 178.4(2) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C8 O3 15.2(3) . . . . ?
C3 C4 C8 O4 -164.1(2) . . . . ?
C4 C5 C6 O5 -176.1(2) . . . . ?
C4 C5 C6 C7 3.1(4) . . . . ?
C5 C4 C8 O3 -164.2(2) . . . . ?
C5 C4 C8 O4 16.5(3) . . . . ?
C5 C6 C7 C2 -3.2(4) . . . . ?
C6 O5 C9 C10 -174.0(2) . . . . ?
C7 C2 C3 C4 2.1(3) . . . . ?
C8 C4 C5 C6 179.0(2) . . . . ?
C9 O5 C6 C5 173.4(2) . . . . ?
C9 O5 C6 C7 -5.8(4) . . . . ?
C9 C10 C11 C12 177.5(3) . . . . ?
C9 C10 C15 C14 -177.8(2) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C11 C10 C15 C14 0.5(4) . . . . ?
C11 C12 C13 C14 1.3(4) . . . . ?
C11 C12 C13 C16 178.6(3) . . . . ?
C12 C13 C14 C15 -1.5(4) . . . . ?
C12 C13 C16 O6 -1.2(4) . . . . ?
C12 C13 C16 O7 -178.1(3) . . . . ?
C13 C14 C15 C10 0.6(4) . . . . ?
C14 C13 C16 O6 176.1(3) . . . . ?
C14 C13 C16 O7 -0.8(4) . . . . ?
C15 C10 C11 C12 -0.7(4) . . . . ?
C16 C13 C14 C15 -178.8(2) . . . . ?
C17 N1 C21 C20 1.2(4) . . . . ?
C17 N1 C21 C22 -178.2(2) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 N1 -0.5(4) . . . . ?
C19 C20 C21 C22 178.9(2) . . . . ?
C20 C21 C22 N2 -176.8(2) . . . . ?
C20 C21 C22 C23 2.5(4) . . . . ?
C21 N1 C17 C18 -0.8(4) . . . . ?
C21 C22 C23 C24 -179.2(2) . . . . ?
C22 N2 C26 C25 0.3(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 N2 -0.7(4) . . . . ?
C26 N2 C22 C21 179.3(2) . . . . ?
C26 N2 C22 C23 0.0(3) . . . . ?
