#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:00:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/98/7229875.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_7229875
loop_
_publ_author_name
'Yan, Yang-Tian'
'Liu, Jiao'
'Yang, Guo-Ping'
'Zhang, Fang'
'Fan, Ya-Ke'
'Zhang, Wen-Yan'
'Wang, Yao-Yu'
_publ_section_title
;
 Highly selective luminescence sensing for the detection of nitrobenzene
 and Fe3+ by new Cd(ii)-based MOFs
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              477
_journal_paper_doi               10.1039/C7CE01920C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C27 H18 Cd2 N O11'
_chemical_formula_sum            'C27 H18 Cd2 N O11'
_chemical_formula_weight         757.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-02-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.365(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.840(10)
_cell_length_b                   13.478(4)
_cell_length_c                   19.854(6)
_cell_measurement_reflns_used    4679
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.39
_cell_volume                     8518(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20149
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.279
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.8114
_exptl_absorpt_correction_T_min  0.7668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7436
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0589
_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)+(0.0661P)²+16.4629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5609
_reflns_number_total             7436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01920c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7229873--7229875.cif.'
_cod_original_cell_volume        8518(5)
_cod_database_code               7229875
_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   0.811
_shelx_estimated_absorpt_t_min   0.767
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H25A-H26C
 2.45 with sigma of 0.01
 H25C-H26C
 2.45 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C15(H15), C17(H17), C20(H20), C12(H12), C3(H3), C8(H8),
 C6(H6)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O8 O 0.14116(15) 0.4712(4) 0.3610(3) 0.0553(14) Uani 1 1 d .
Cd1 Cd 0.17482(2) -0.38013(3) 0.35994(2) 0.03113(16) Uani 1 1 d .
Cd2 Cd 0.10359(2) 0.66437(4) 0.48999(3) 0.04351(18) Uani 1 1 d .
C22 C 0.09886(19) 0.2963(4) 0.3933(4) 0.0384(16) Uani 1 1 d .
H22 H 0.1261 0.2926 0.3778 0.046 Uiso 1 1 calc R
C10 C 0.13829(19) -0.0793(4) 0.3937(4) 0.0388(16) Uani 1 1 d .
C21 C 0.08068(19) 0.3886(4) 0.3992(3) 0.0336(14) Uani 1 1 d .
C14 C 0.09862(19) 0.1077(4) 0.4039(4) 0.0381(16) Uani 1 1 d .
C11 C 0.1566(2) -0.1795(4) 0.3837(4) 0.0367(15) Uani 1 1 d .
C16 C 0.07855(19) 0.2085(5) 0.4094(4) 0.0379(16) Uani 1 1 d .
C13 C 0.0762(2) 0.0221(5) 0.4048(4) 0.0471(19) Uani 1 1 d .
H13 H 0.0471 0.0255 0.4070 0.057 Uiso 1 1 calc R
C15 C 0.14244(18) 0.1000(4) 0.3977(4) 0.0355(15) Uani 1 1 d .
H15 H 0.1585 0.1577 0.3979 0.043 Uiso 1 1 calc R
C17 C 0.03781(19) 0.2176(5) 0.4345(4) 0.0442(18) Uani 1 1 d .
H17 H 0.0235 0.1609 0.4475 0.053 Uiso 1 1 calc R
C9 C 0.16231(18) 0.0096(4) 0.3912(3) 0.0315(14) Uani 1 1 d .
C20 C 0.0407(2) 0.3959(5) 0.4236(4) 0.0409(17) Uani 1 1 d .
H20 H 0.0285 0.4579 0.4291 0.049 Uiso 1 1 calc R
C18 C 0.0184(2) 0.3103(5) 0.4402(4) 0.0438(18) Uani 1 1 d .
C12 C 0.0956(2) -0.0713(5) 0.4026(4) 0.051(2) Uani 1 1 d .
H12 H 0.0794 -0.1284 0.4071 0.061 Uiso 1 1 calc R
C2 C 0.27899(18) -0.0155(4) 0.4373(3) 0.0315(14) Uani 1 1 d .
C3 C 0.29642(19) 0.0217(5) 0.3780(3) 0.0351(15) Uani 1 1 d .
H3 H 0.3254 0.0263 0.3747 0.042 Uiso 1 1 calc R
C4 C 0.27067(19) 0.0519(4) 0.3240(3) 0.0322(14) Uani 1 1 d .
C7 C 0.20933(18) 0.0095(4) 0.3881(3) 0.0297(14) Uani 1 1 d .
C8 C 0.2352(2) -0.0212(5) 0.4395(4) 0.0385(16) Uani 1 1 d .
H8 H 0.2232 -0.0472 0.4780 0.046 Uiso 1 1 calc R
C6 C 0.22771(18) 0.0457(4) 0.3296(3) 0.0307(14) Uani 1 1 d .
H6 H 0.2105 0.0661 0.2937 0.037 Uiso 1 1 calc R
C1 C 0.3067(2) -0.0554(5) 0.4917(3) 0.0363(15) Uani 1 1 d .
C5 C 0.2905(2) 0.0833(5) 0.2593(3) 0.0336(14) Uani 1 1 d .
C19 C -0.0257(2) 0.3181(5) 0.4648(4) 0.0432(18) Uani 1 1 d .
O4 O 0.26833(15) 0.0814(4) 0.2064(3) 0.0499(13) Uani 1 1 d .
O7 O -0.04730(15) 0.3946(4) 0.4511(3) 0.0551(14) Uani 1 1 d .
O5 O 0.32867(15) 0.1087(4) 0.2603(3) 0.0522(13) Uani 1 1 d .
O16 O 0.28906(16) -0.0831(4) 0.5458(3) 0.0555(14) Uani 1 1 d .
O3 O 0.34560(15) -0.0551(4) 0.4837(3) 0.0510(13) Uani 1 1 d .
O6 O -0.04019(15) 0.2501(4) 0.5008(3) 0.0620(16) Uani 1 1 d .
C23 C 0.1053(2) 0.4806(5) 0.3847(4) 0.0428(17) Uani 1 1 d .
O9 O 0.08822(16) 0.5636(3) 0.3972(3) 0.0498(13) Uani 1 1 d .
O2 O 0.18918(16) -0.1940(3) 0.3538(3) 0.0535(14) Uani 1 1 d .
O1 O 0.13569(15) -0.2559(3) 0.4060(3) 0.0576(15) Uani 1 1 d .
O10 O 0.1315(2) 0.7523(6) 0.5780(4) 0.097(2) Uani 1 1 d .
C25 C 0.2085(3) 0.7854(9) 0.5893(7) 0.100(4) Uani 1 1 d .
H25A H 0.2135 0.8491 0.6098 0.150 Uiso 1 1 calc DGR
H25B H 0.2060 0.7930 0.5413 0.150 Uiso 1 1 calc GR
H25C H 0.2316 0.7420 0.6002 0.150 Uiso 1 1 calc DGR
C24 C 0.1694(6) 0.7429(9) 0.6150(9) 0.122(6) Uani 1 1 d .
N1 N 0.1670(4) 0.7076(8) 0.6717(8) 0.126(4) Uani 1 1 d .
C27 C 0.1230(5) 0.6631(11) 0.6928(10) 0.159(7) Uani 1 1 d .
H27A H 0.1020 0.6797 0.6592 0.239 Uiso 1 1 calc GR
H27B H 0.1152 0.6904 0.7354 0.239 Uiso 1 1 calc GR
H27C H 0.1251 0.5922 0.6965 0.239 Uiso 1 1 calc GR
C26 C 0.2056(5) 0.7025(10) 0.7164(7) 0.128(5) Uani 1 1 d .
H26A H 0.2253 0.6569 0.6976 0.192 Uiso 1 1 calc GR
H26B H 0.1980 0.6802 0.7604 0.192 Uiso 1 1 calc GR
H26C H 0.2181 0.7671 0.7198 0.192 Uiso 1 1 calc DGR
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
C23 O8 Cd1 110.4(4) . 1_565
O8 Cd1 C5 92.90(19) 1_545 4_545
O8 Cd1 O4 100.51(18) 1_545 4_545
O8 Cd1 O5 86.75(19) 1_545 4_545
O8 Cd1 O2 162.12(18) 1_545 .
O8 Cd1 O1 112.32(17) 1_545 .
O4 Cd1 C5 27.76(18) 4_545 4_545
O4 Cd1 O5 55.81(17) 4_545 4_545
O4 Cd1 O2 92.85(17) 4_545 .
O5 Cd1 C5 28.11(18) 4_545 4_545
O5 Cd1 O2 91.05(18) 4_545 .
O16 Cd1 O8 91.7(2) 7_546 1_545
O16 Cd1 C5 119.0(2) 7_546 4_545
O16 Cd1 O4 91.89(19) 7_546 4_545
O16 Cd1 O5 146.58(18) 7_546 4_545
O16 Cd1 O2 99.7(2) 7_546 .
O16 Cd1 O1 95.8(2) 7_546 .
O2 Cd1 C5 93.48(17) . 4_545
O1 Cd1 C5 136.6(2) . 4_545
O1 Cd1 O4 145.94(18) . 4_545
O1 Cd1 O5 115.59(19) . 4_545
O1 Cd1 O2 53.17(15) . .
O7 Cd2 C19 28.28(19) 5_566 5_566
O7 Cd2 O6 56.39(17) 5_566 5_566
O7 Cd2 O9 92.80(19) 5_566 .
O3 Cd2 C19 130.7(2) 7_556 5_566
O3 Cd2 O7 102.77(18) 7_556 5_566
O3 Cd2 O6 157.96(19) 7_556 5_566
O3 Cd2 O9 86.45(18) 7_556 .
O3 Cd2 O1 98.55(18) 7_556 1_565
O3 Cd2 O10 84.0(2) 7_556 .
O6 Cd2 C19 28.12(19) 5_566 5_566
O9 Cd2 C19 97.9(2) . 5_566
O9 Cd2 O6 100.6(2) . 5_566
O1 Cd2 C19 130.5(2) 1_565 5_566
O1 Cd2 O7 156.0(2) 1_565 5_566
O1 Cd2 O6 103.35(18) 1_565 5_566
O1 Cd2 O9 77.51(18) 1_565 .
O1 Cd2 O10 98.3(3) 1_565 .
O10 Cd2 C19 92.6(2) . 5_566
O10 Cd2 O7 94.8(2) . 5_566
O10 Cd2 O6 90.3(2) . 5_566
O10 Cd2 O9 168.9(2) . .
C21 C22 H22 118.3 . .
C21 C22 C16 123.4(6) . .
C16 C22 H22 118.3 . .
C9 C10 C11 123.2(5) . .
C12 C10 C11 118.6(6) . .
C12 C10 C9 118.1(5) . .
C22 C21 C23 120.5(6) . .
C20 C21 C22 119.2(6) . .
C20 C21 C23 120.2(6) . .
C13 C14 C16 122.8(6) . .
C13 C14 C15 117.5(6) . .
C15 C14 C16 119.7(5) . .
O2 C11 C10 123.4(6) . .
O2 C11 O1 118.9(5) . .
O1 C11 C10 117.7(5) . .
C22 C16 C14 123.4(5) . .
C22 C16 C17 116.5(6) . .
C17 C16 C14 120.0(5) . .
C14 C13 H13 119.0 . .
C14 C13 C12 122.0(6) . .
C12 C13 H13 119.0 . .
C14 C15 H15 119.0 . .
C9 C15 C14 122.0(6) . .
C9 C15 H15 119.0 . .
C16 C17 H17 119.4 . .
C18 C17 C16 121.3(6) . .
C18 C17 H17 119.4 . .
C10 C9 C7 122.6(5) . .
C15 C9 C10 119.5(5) . .
C15 C9 C7 117.7(5) . .
C21 C20 H20 119.9 . .
C21 C20 C18 120.3(6) . .
C18 C20 H20 119.9 . .
C17 C18 C19 120.5(6) . .
C20 C18 C17 119.3(6) . .
C20 C18 C19 120.2(6) . .
C10 C12 C13 120.6(6) . .
C10 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C3 C2 C1 120.0(5) . .
C8 C2 C3 117.4(6) . .
C8 C2 C1 122.3(6) . .
C2 C3 H3 119.6 . .
C4 C3 C2 120.7(5) . .
C4 C3 H3 119.6 . .
C3 C4 C5 119.2(5) . .
C6 C4 C3 119.1(5) . .
C6 C4 C5 121.5(6) . .
C8 C7 C9 123.8(5) . .
C8 C7 C6 118.1(5) . .
C6 C7 C9 118.1(5) . .
C2 C8 H8 118.5 . .
C7 C8 C2 123.1(6) . .
C7 C8 H8 118.5 . .
C4 C6 C7 121.6(6) . .
C4 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
O16 C1 C2 116.9(5) . .
O3 C1 C2 118.7(6) . .
O3 C1 O16 124.3(6) . .
C4 C5 Cd1 174.2(4) . 4
O4 C5 Cd1 59.9(3) . 4
O4 C5 C4 118.2(6) . .
O4 C5 O5 122.8(6) . .
O5 C5 Cd1 63.1(4) . 4
O5 C5 C4 119.0(6) . .
C18 C19 Cd2 178.8(5) . 5_566
O7 C19 Cd2 59.6(3) . 5_566
O7 C19 C18 119.7(6) . .
O6 C19 Cd2 61.0(3) . 5_566
O6 C19 C18 119.5(6) . .
O6 C19 O7 120.7(6) . .
C5 O4 Cd1 92.3(4) . 4
C19 O7 Cd2 92.1(4) . 5_566
C5 O5 Cd1 88.8(4) . 4
C1 O16 Cd1 122.8(4) . 7_546
C1 O3 Cd2 132.7(4) . 7_556
C19 O6 Cd2 90.8(4) . 5_566
O8 C23 C21 118.4(6) . .
O8 C23 O9 124.2(6) . .
O9 C23 C21 117.4(6) . .
C23 O9 Cd2 125.8(5) . .
C11 O2 Cd1 88.8(4) . .
Cd2 O1 Cd1 101.98(17) 1_545 .
C11 O1 Cd1 98.9(4) . .
C11 O1 Cd2 150.5(5) . 1_545
C24 O10 Cd2 132.2(7) . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
O10 C24 C25 120.4(14) . .
N1 C24 O10 116.5(15) . .
N1 C24 C25 122.6(18) . .
C24 N1 C27 117.5(16) . .
C24 N1 C26 119.6(15) . .
C26 N1 C27 122.8(13) . .
N1 C27 H27A 109.5 . .
N1 C27 H27B 109.5 . .
N1 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N1 C26 H26A 109.5 . .
N1 C26 H26B 109.5 . .
N1 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O8 Cd1 2.272(5) 1_565
O8 C23 1.250(8) .
Cd1 O8 2.272(5) 1_545
Cd1 C5 2.682(6) 4_545
Cd1 O4 2.323(4) 4_545
Cd1 O5 2.392(5) 4_545
Cd1 O16 2.229(5) 7_546
Cd1 O2 2.554(5) .
Cd1 O1 2.291(4) .
Cd2 C19 2.670(6) 5_566
Cd2 O7 2.305(5) 5_566
Cd2 O3 2.240(5) 7_556
Cd2 O6 2.336(5) 5_566
Cd2 O9 2.331(5) .
Cd2 O1 2.250(5) 1_565
Cd2 O10 2.275(8) .
C22 H22 0.9300 .
C22 C21 1.379(8) .
C22 C16 1.389(8) .
C10 C11 1.486(8) .
C10 C9 1.423(8) .
C10 C12 1.380(8) .
C21 C20 1.375(9) .
C21 C23 1.499(8) .
C14 C16 1.507(8) .
C14 C13 1.357(9) .
C14 C15 1.407(8) .
C11 O2 1.223(8) .
C11 O1 1.309(7) .
C16 C17 1.406(8) .
C13 H13 0.9300 .
C13 C12 1.404(9) .
C15 H15 0.9300 .
C15 C9 1.381(8) .
C17 H17 0.9300 .
C17 C18 1.400(9) .
C9 C7 1.500(8) .
C20 H20 0.9300 .
C20 C18 1.398(9) .
C18 C19 1.500(9) .
C12 H12 0.9300 .
C2 C3 1.407(8) .
C2 C8 1.398(9) .
C2 C1 1.480(9) .
C3 H3 0.9300 .
C3 C4 1.394(9) .
C4 C6 1.378(8) .
C4 C5 1.505(8) .
C7 C8 1.361(9) .
C7 C6 1.401(8) .
C8 H8 0.9300 .
C6 H6 0.9300 .
C1 O16 1.279(8) .
C1 O3 1.252(8) .
C5 Cd1 2.682(6) 4
C5 O4 1.250(8) .
C5 O5 1.264(8) .
C19 Cd2 2.670(6) 5_566
C19 O7 1.265(8) .
C19 O6 1.258(8) .
O4 Cd1 2.323(4) 4
O7 Cd2 2.305(5) 5_566
O5 Cd1 2.392(5) 4
O16 Cd1 2.229(5) 7_546
O3 Cd2 2.240(5) 7_556
O6 Cd2 2.336(5) 5_566
C23 O9 1.271(8) .
O1 Cd2 2.249(5) 1_545
O10 C24 1.402(19) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C25 C24 1.475(17) .
C24 N1 1.226(17) .
N1 C27 1.591(18) .
N1 C26 1.499(17) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
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_4
O8 C23 O9 Cd2 -77.2(9) . .
Cd1 O8 C23 C21 -171.0(5) 1_565 .
Cd1 O8 C23 O9 9.2(9) 1_565 .
Cd2 O10 C24 C25 82.4(13) . .
Cd2 O10 C24 N1 -105.1(13) . .
C22 C21 C20 C18 -2.1(11) . .
C22 C21 C23 O8 6.8(11) . .
C22 C21 C23 O9 -173.3(6) . .
C22 C16 C17 C18 2.5(12) . .
C10 C11 O2 Cd1 -172.0(7) . .
C10 C11 O1 Cd1 171.5(5) . .
C10 C11 O1 Cd2 -53.9(12) . 1_545
C10 C9 C7 C8 -67.6(9) . .
C10 C9 C7 C6 114.2(7) . .
C21 C22 C16 C14 -179.1(7) . .
C21 C22 C16 C17 -1.7(11) . .
C21 C20 C18 C17 2.8(12) . .
C21 C20 C18 C19 -178.1(7) . .
C21 C23 O9 Cd2 103.0(6) . .
C14 C16 C17 C18 180.0(7) . .
C14 C13 C12 C10 -5.4(13) . .
C14 C15 C9 C10 -2.7(11) . .
C14 C15 C9 C7 -177.2(6) . .
C11 C10 C9 C15 176.7(7) . .
C11 C10 C9 C7 -9.1(11) . .
C11 C10 C12 C13 -172.9(7) . .
C16 C22 C21 C20 1.6(11) . .
C16 C22 C21 C23 176.5(7) . .
C16 C14 C13 C12 -177.2(7) . .
C16 C14 C15 C9 -178.8(6) . .
C16 C17 C18 C20 -3.1(12) . .
C16 C17 C18 C19 177.9(7) . .
C13 C14 C16 C22 -164.7(8) . .
C13 C14 C16 C17 18.0(11) . .
C13 C14 C15 C9 1.4(11) . .
C15 C14 C16 C22 15.4(11) . .
C15 C14 C16 C17 -161.9(7) . .
C15 C14 C13 C12 2.7(12) . .
C15 C9 C7 C8 106.7(7) . .
C15 C9 C7 C6 -71.5(8) . .
C17 C18 C19 O7 -158.7(8) . .
C17 C18 C19 O6 23.7(12) . .
C9 C10 C11 O2 -22.2(12) . .
C9 C10 C11 O1 160.3(7) . .
C9 C10 C12 C13 3.9(12) . .
C9 C7 C8 C2 -176.3(6) . .
C9 C7 C6 C4 177.3(6) . .
C20 C21 C23 O8 -178.3(7) . .
C20 C21 C23 O9 1.5(10) . .
C20 C18 C19 O7 22.3(12) . .
C20 C18 C19 O6 -155.3(8) . .
C18 C19 O7 Cd2 -178.8(6) . 5_566
C18 C19 O6 Cd2 178.8(6) . 5_566
C12 C10 C11 O2 154.4(8) . .
C12 C10 C11 O1 -23.0(11) . .
C12 C10 C9 C15 0.1(11) . .
C12 C10 C9 C7 174.2(7) . .
C2 C3 C4 C6 0.6(9) . .
C2 C3 C4 C5 -174.9(6) . .
C2 C1 O16 Cd1 -168.9(4) . 7_546
C2 C1 O3 Cd2 -140.6(5) . 7_556
C3 C2 C8 C7 -1.5(9) . .
C3 C2 C1 O16 176.2(6) . .
C3 C2 C1 O3 0.0(9) . .
C3 C4 C6 C7 -0.2(9) . .
C3 C4 C5 O4 158.9(6) . .
C3 C4 C5 O5 -19.9(9) . .
C4 C5 O4 Cd1 -173.7(5) . 4
C4 C5 O5 Cd1 173.9(5) . 4
C8 C2 C3 C4 0.2(9) . .
C8 C2 C1 O16 -9.6(9) . .
C8 C2 C1 O3 174.2(6) . .
C8 C7 C6 C4 -1.0(9) . .
C6 C4 C5 O4 -16.5(9) . .
C6 C4 C5 O5 164.7(6) . .
C6 C7 C8 C2 1.9(9) . .
C1 C2 C3 C4 174.6(6) . .
C1 C2 C8 C7 -175.8(6) . .
C5 C4 C6 C7 175.2(5) . .
O4 C5 O5 Cd1 -4.9(7) . 4
O7 C19 O6 Cd2 1.2(8) . 5_566
O5 C5 O4 Cd1 5.1(7) . 4
O16 C1 O3 Cd2 43.5(10) . 7_556
O3 C1 O16 Cd1 7.1(10) . 7_546
O6 C19 O7 Cd2 -1.2(8) . 5_566
C23 C21 C20 C18 -177.0(7) . .
O2 C11 O1 Cd1 -6.1(8) . .
O2 C11 O1 Cd2 128.5(8) . 1_545
O1 C11 O2 Cd1 5.4(7) . .
O10 C24 N1 C27 8.3(17) . .
O10 C24 N1 C26 -175.3(10) . .
C25 C24 N1 C27 -179.4(11) . .
C25 C24 N1 C26 -2.9(19) . .
