#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:00:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228991 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/98/7229874.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_7229874
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         'C23 H9 Cd O10, 3(C2 H8 N), H2 O, 1.5(O)'
_chemical_formula_sum            'C29 H35 Cd N3 O12.5'
_chemical_formula_weight         738.00
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-06-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.377(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.495(3)
_cell_length_b                   10.1203(19)
_cell_length_c                   20.613(4)
_cell_measurement_reflns_used    2117
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.508
_cell_measurement_theta_min      2.518
_cell_volume                     3425.9(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0791
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16622
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.514
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.8774.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0777
_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)+(0.1812P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3784
_reflns_number_total             6001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01920c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7229873--7229875.cif.'
_cod_original_formula_sum        'C29 H35 Cd N3 O12.50'
_cod_database_code               7229874
_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   0.867
_shelx_estimated_absorpt_t_min   0.833
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N0AA-C1
 1.5 with sigma of 0.02
 N0AA-C2
 1.4 with sigma of 0.02
 C2-N0AA
 1.5 with sigma of 0.02
 C2-C1
 2.5 with sigma of 0.02
 H1C_$1-H2B
 2.1 with sigma of 0.02
 H1C_$1-H2C
 2.1 with sigma of 0.02
3. Rigid bond restraints
 C2, N0AA, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, N0AA, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq, Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(N0AA) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O2AA(H2AF,H2AG)
5.b Secondary CH2 refined with riding coordinates:
 N2AA(H2AA,H2AB), N1AA(H1AD,H1AE), N0AA(H0AD,H0AE)
5.c Aromatic/amide H refined with riding coordinates:
 C5AA(H5AA), C3(H3), C8(H8), C12(H12), C14(H14), C22(H22), C20(H20), C17(H17),
 C13(H13)
5.d Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C2AA(H2AC,H2AD,H2AE), C3AA(H3AA,
 H3AB,H3AC), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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+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
O4 O 0.0564(4) 0.3637(6) 0.3577(4) 0.0476(18) Uani 1 1 d . . . . .
Cd1 Cd -0.03707(4) 1.21027(6) 0.31805(3) 0.0308(3) Uani 1 1 d . . . . .
O1 O -0.0404(4) 0.9715(7) 0.3240(4) 0.060(2) Uani 1 1 d . . . . .
O2 O 0.0671(5) 1.0696(7) 0.3705(4) 0.055(2) Uani 1 1 d . . . . .
C7 C 0.1635(5) 0.7061(8) 0.4359(5) 0.035(2) Uani 1 1 d . . . . .
C5AA C 0.1331(5) 0.5916(9) 0.4049(5) 0.036(2) Uani 1 1 d . . . . .
H5AA H 0.1571 0.5104 0.4158 0.043 Uiso 1 1 calc R . . . .
C4 C 0.0687(6) 0.5976(8) 0.3590(5) 0.040(2) Uani 1 1 d . . . . .
C9 C 0.2348(5) 0.6976(8) 0.4887(5) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.0339(6) 0.7175(9) 0.3412(5) 0.037(2) Uani 1 1 d . . . . .
H3 H -0.0104 0.7216 0.3099 0.045 Uiso 1 1 calc R . . . .
C8 C 0.1296(5) 0.8275(9) 0.4148(5) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.1530 0.9047 0.4325 0.042 Uiso 1 1 calc R . . . .
C6AA C 0.0670(6) 0.8373(9) 0.3717(5) 0.041(2) Uani 1 1 d . . . . .
C15 C 0.3844(6) 0.6738(9) 0.5079(4) 0.033(2) Uani 1 1 d . . . . .
C10 C 0.2282(6) 0.7107(10) 0.5542(5) 0.038(2) Uani 1 1 d . . . . .
C4AA C 0.0277(6) 0.9660(10) 0.3517(5) 0.042(2) Uani 1 1 d . . . . .
C12 C 0.2991(6) 0.6964(11) 0.5949(5) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.2962 0.6976 0.6397 0.061 Uiso 1 1 calc R . . . .
C14 C 0.3104(5) 0.6794(9) 0.4668(4) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.3132 0.6703 0.4222 0.037 Uiso 1 1 calc R . . . .
C22 C 0.5337(6) 0.6629(10) 0.5165(5) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.5318 0.6576 0.5614 0.041 Uiso 1 1 calc R . . . .
C16 C 0.4654(5) 0.6679(9) 0.4815(5) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.6159(5) 0.6723(9) 0.4277(5) 0.037(2) Uani 1 1 d . . . . .
H20 H 0.6661 0.6756 0.4106 0.044 Uiso 1 1 calc R . . . .
C21 C 0.6098(6) 0.6647(10) 0.4940(5) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.5437(6) 0.6748(10) 0.3880(5) 0.044(3) Uani 1 1 d . . . . .
C17 C 0.4681(6) 0.6711(10) 0.4125(5) 0.040(2) Uani 1 1 d . . . . .
H17 H 0.4203 0.6707 0.3846 0.048 Uiso 1 1 calc R . . . .
C11 C 0.1483(7) 0.7356(11) 0.5826(6) 0.045(3) Uani 1 1 d . . . . .
C13 C 0.3749(6) 0.6803(12) 0.5709(5) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.4208 0.6738 0.6006 0.061 Uiso 1 1 calc R . . . .
C23 C 0.6877(6) 0.6705(11) 0.5396(6) 0.048(3) Uani 1 1 d . . . . .
O9 O 0.7513(5) 0.6975(11) 0.5167(5) 0.089(4) Uani 1 1 d . . . . .
O10 O 0.6823(5) 0.6416(11) 0.6013(4) 0.076(3) Uani 1 1 d . . . . .
O5 O 0.0855(5) 0.7412(12) 0.5533(5) 0.085(3) Uani 1 1 d . . . . .
C19 C 0.5455(6) 0.6839(9) 0.3142(5) 0.037(2) Uani 1 1 d . . . . .
O8 O 0.6094(4) 0.7100(7) 0.2905(3) 0.0476(18) Uani 1 1 d . . . . .
O7 O 0.4793(4) 0.6710(8) 0.2806(3) 0.0511(19) Uani 1 1 d . . . . .
C5 C 0.0277(6) 0.4701(10) 0.3325(5) 0.037(2) Uani 1 1 d . . . . .
O3 O -0.0287(5) 0.4747(8) 0.2910(5) 0.068(2) Uani 1 1 d . . . . .
O6 O 0.1548(5) 0.7478(9) 0.6443(4) 0.064(2) Uani 1 1 d . . . . .
N2AA N 0.0893(6) 0.2633(12) 0.4923(6) 0.073(3) Uani 1 1 d . . . . .
H2AA H 0.1292 0.2727 0.4664 0.088 Uiso 1 1 calc R . . . .
H2AB H 0.0421 0.2612 0.4677 0.088 Uiso 1 1 calc R . . . .
N1AA N 0.2087(8) 0.2248(19) 0.3207(7) 0.102(5) Uani 1 1 d . . . . .
H1AD H 0.2351 0.2769 0.3504 0.123 Uiso 1 1 calc R . . . .
H1AE H 0.1582 0.2165 0.3320 0.123 Uiso 1 1 calc R . . . .
O2AA O 0.5931(10) 0.5969(16) 0.7040(6) 0.166(7) Uani 1 1 d . . . . .
H2AF H 0.5710 0.5216 0.6977 0.249 Uiso 1 1 d R . . . .
H2AG H 0.5791 0.6467 0.6717 0.249 Uiso 1 1 d R . . . .
C0AA C 0.1013(11) 0.1354(15) 0.5325(8) 0.100(5) Uani 1 1 d . . . . .
H0AA H 0.0866 0.0608 0.5051 0.150 Uiso 1 1 calc GR . . . .
H0AB H 0.0674 0.1378 0.5679 0.150 Uiso 1 1 calc GR . . . .
H0AC H 0.1573 0.1279 0.5495 0.150 Uiso 1 1 calc GR . . . .
C1AA C 0.0903(10) 0.3778(15) 0.5408(8) 0.102(6) Uani 1 1 d . . . . .
H1AA H 0.0665 0.4546 0.5194 0.153 Uiso 1 1 calc GR . . . .
H1AB H 0.1455 0.3968 0.5572 0.153 Uiso 1 1 calc GR . . . .
H1AC H 0.0596 0.3538 0.5764 0.153 Uiso 1 1 calc GR . . . .
N0AA N 0.7902(12) 0.451(2) 0.2273(10) 0.180(7) Uani 1 1 d D U . A -1
H0AD H 0.7996 0.4893 0.1898 0.216 Uiso 1 1 calc R . . A -1
H0AE H 0.8300 0.3940 0.2383 0.216 Uiso 1 1 calc R . . A -1
C2AA C 0.203(2) 0.300(4) 0.256(2) 0.31(3) Uani 1 1 d . . . . .
H2AC H 0.2511 0.2841 0.2345 0.467 Uiso 1 1 calc GR . . . .
H2AD H 0.1980 0.3929 0.2644 0.467 Uiso 1 1 calc GR . . . .
H2AE H 0.1560 0.2703 0.2290 0.467 Uiso 1 1 calc GR . . . .
C3AA C 0.2449(17) 0.100(2) 0.3274(18) 0.229(18) Uani 1 1 d . . . . .
H3AA H 0.3030 0.1094 0.3339 0.343 Uiso 1 1 calc GR . . . .
H3AB H 0.2307 0.0489 0.2887 0.343 Uiso 1 1 calc GR . . . .
H3AC H 0.2259 0.0553 0.3643 0.343 Uiso 1 1 calc GR . . . .
O3W O 0.5000 0.0000 0.5000 0.296(18) Uani 1 2 d S TU P . .
O1W O 0.4805(18) 0.155(3) 0.3186(11) 0.279(12) Uani 1 1 d . U . . .
C1 C 0.7861(11) 0.5559(19) 0.2806(10) 0.135(6) Uani 1 1 d D U . A -1
H1A H 0.8321 0.5461 0.3124 0.202 Uiso 1 1 calc GR . . A -1
H1B H 0.7368 0.5446 0.3013 0.202 Uiso 1 1 calc GR . . A -1
H1C H 0.7868 0.6424 0.2616 0.202 Uiso 1 1 calc DGR . . A -1
C2 C 0.7098(16) 0.383(3) 0.2209(14) 0.273(13) Uani 1 1 d D U . A -1
H2A H 0.6674 0.4467 0.2105 0.410 Uiso 1 1 calc GR . . A -1
H2B H 0.7014 0.3402 0.2612 0.410 Uiso 1 1 calc DGR . . A -1
H2C H 0.7090 0.3185 0.1867 0.410 Uiso 1 1 calc DGR . . A -1
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
C5 O4 Cd1 102.5(6) . 1_545
O4 Cd1 O1 132.7(3) 1_565 .
O4 Cd1 O2 79.2(3) 1_565 .
O4 Cd1 C4AA 106.7(3) 1_565 .
O4 Cd1 C19 113.1(3) 1_565 2
O4 Cd1 O8 125.8(2) 1_565 2
O4 Cd1 O7 96.3(3) 1_565 2
O1 Cd1 C4AA 26.1(3) . .
O1 Cd1 C19 87.4(3) . 2
O1 Cd1 O8 91.9(3) . 2
O2 Cd1 O1 53.5(2) . .
O2 Cd1 C4AA 27.6(3) . .
O2 Cd1 C19 110.9(3) . 2
O2 Cd1 O8 132.8(3) . 2
C19 Cd1 C4AA 98.4(3) 2 .
O8 Cd1 C4AA 112.0(3) 2 .
O8 Cd1 C19 26.8(3) 2 2
O7 Cd1 O1 83.6(3) 2 .
O7 Cd1 O2 87.6(3) 2 .
O7 Cd1 C4AA 83.6(3) 2 .
O7 Cd1 C19 27.0(3) 2 2
O7 Cd1 O8 53.8(2) 2 2
O6 Cd1 O4 109.4(3) 3_576 1_565
O6 Cd1 O1 98.6(3) 3_576 .
O6 Cd1 O2 124.9(3) 3_576 .
O6 Cd1 C4AA 114.7(3) 3_576 .
O6 Cd1 C19 114.0(3) 3_576 2
O6 Cd1 O8 87.2(3) 3_576 2
O6 Cd1 O7 141.1(3) 3_576 2
C4AA O1 Cd1 92.6(6) . .
C4AA O2 Cd1 91.5(6) . .
C5AA C7 C9 120.0(8) . .
C5AA C7 C8 118.0(9) . .
C8 C7 C9 121.9(8) . .
C4 C5AA C7 120.5(8) . .
C5AA C4 C3 120.3(9) . .
C5AA C4 C5 120.1(8) . .
C3 C4 C5 119.2(9) . .
C10 C9 C7 124.7(8) . .
C10 C9 C14 119.5(9) . .
C14 C9 C7 115.8(8) . .
C4 C3 C6AA 119.4(9) . .
C6AA C8 C7 123.2(9) . .
C3 C6AA C4AA 118.2(9) . .
C8 C6AA C3 118.4(9) . .
C8 C6AA C4AA 123.4(9) . .
C14 C15 C16 122.3(8) . .
C13 C15 C14 114.2(9) . .
C13 C15 C16 123.5(9) . .
C9 C10 C12 116.6(9) . .
C9 C10 C11 123.3(9) . .
C12 C10 C11 120.1(9) . .
O1 C4AA Cd1 61.4(5) . .
O1 C4AA O2 122.0(9) . .
O1 C4AA C6AA 121.9(10) . .
O2 C4AA Cd1 60.9(5) . .
O2 C4AA C6AA 115.8(9) . .
C6AA C4AA Cd1 176.7(8) . .
C10 C12 C13 122.2(10) . .
C9 C14 C15 124.3(8) . .
C16 C22 C21 126.2(9) . .
C22 C16 C15 124.6(9) . .
C22 C16 C17 117.0(8) . .
C17 C16 C15 118.3(8) . .
C18 C20 C21 116.6(8) . .
C22 C21 C20 119.1(9) . .
C22 C21 C23 122.4(9) . .
C20 C21 C23 118.2(8) . .
C20 C18 C17 122.5(10) . .
C20 C18 C19 119.7(8) . .
C17 C18 C19 117.7(10) . .
C18 C17 C16 118.4(9) . .
O5 C11 C10 125.5(11) . .
O5 C11 O6 120.4(10) . .
O6 C11 C10 114.1(10) . .
C15 C13 C12 123.0(11) . .
O9 C23 C21 118.5(10) . .
O9 C23 O10 124.2(10) . .
O10 C23 C21 117.2(9) . .
C18 C19 Cd1 175.5(7) . 2_545
O8 C19 Cd1 63.2(5) . 2_545
O8 C19 C18 120.3(9) . .
O8 C19 O7 122.9(9) . .
O7 C19 Cd1 59.7(5) . 2_545
O7 C19 C18 116.7(9) . .
C19 O8 Cd1 90.0(6) . 2_545
C19 O7 Cd1 93.3(6) . 2_545
O4 C5 C4 115.7(9) . .
O3 C5 O4 123.9(9) . .
O3 C5 C4 120.4(9) . .
C11 O6 Cd1 112.2(7) . 3_576
C1AA N2AA C0AA 107.0(12) . .
C3AA N1AA C2AA 122(2) . .
C2 N0AA C1 106.6(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 Cd1 2.285(7) 1_545
O4 C5 1.268(12) .
Cd1 O4 2.285(7) 1_565
Cd1 O1 2.421(7) .
Cd1 O2 2.409(7) .
Cd1 C4AA 2.755(9) .
Cd1 C19 2.729(10) 2
Cd1 O8 2.435(7) 2
Cd1 O7 2.359(7) 2
Cd1 O6 2.199(7) 3_576
O1 C4AA 1.212(12) .
O2 C4AA 1.275(12) .
C7 C5AA 1.394(12) .
C7 C9 1.526(14) .
C7 C8 1.402(13) .
C5AA C4 1.356(14) .
C4 C3 1.378(13) .
C4 C5 1.533(13) .
C9 C10 1.371(14) .
C9 C14 1.378(12) .
C3 C6AA 1.449(14) .
C8 C6AA 1.301(14) .
C6AA C4AA 1.496(13) .
C15 C14 1.420(13) .
C15 C16 1.491(12) .
C15 C13 1.325(14) .
C10 C12 1.381(15) .
C10 C11 1.513(14) .
C12 C13 1.397(14) .
C22 C16 1.280(13) .
C22 C21 1.379(12) .
C16 C17 1.429(14) .
C20 C21 1.383(13) .
C20 C18 1.381(15) .
C21 C23 1.521(14) .
C18 C17 1.390(13) .
C18 C19 1.527(14) .
C11 O5 1.150(13) .
C11 O6 1.273(13) .
C23 O9 1.221(12) .
C23 O10 1.316(13) .
C19 Cd1 2.729(10) 2_545
C19 O8 1.230(12) .
C19 O7 1.243(12) .
O8 Cd1 2.435(7) 2_545
O7 Cd1 2.359(7) 2_545
C5 O3 1.205(12) .
O6 Cd1 2.199(7) 3_576
N2AA C0AA 1.540(19) .
N2AA C1AA 1.529(19) .
N1AA C2AA 1.53(5) .
N1AA C3AA 1.40(3) .
N0AA C1 1.531(16) .
N0AA C2 1.489(13) .
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
Cd1 O4 C5 C4 169.7(6) 1_545 .
Cd1 O4 C5 O3 -9.3(12) 1_545 .
Cd1 O1 C4AA O2 6.1(11) . .
Cd1 O1 C4AA C6AA 179.9(9) . .
Cd1 O2 C4AA O1 -6.1(11) . .
Cd1 O2 C4AA C6AA 179.7(7) . .
C7 C5AA C4 C3 1.7(15) . .
C7 C5AA C4 C5 -171.0(8) . .
C7 C9 C10 C12 178.3(9) . .
C7 C9 C10 C11 0.0(15) . .
C7 C9 C14 C15 177.7(8) . .
C7 C8 C6AA C3 -3.8(15) . .
C7 C8 C6AA C4AA 176.4(9) . .
C5AA C7 C9 C10 -105.4(11) . .
C5AA C7 C9 C14 76.7(11) . .
C5AA C7 C8 C6AA 5.8(14) . .
C5AA C4 C3 C6AA 0.4(15) . .
C5AA C4 C5 O4 2.1(13) . .
C5AA C4 C5 O3 -178.9(10) . .
C4 C3 C6AA C8 0.6(15) . .
C4 C3 C6AA C4AA -179.6(9) . .
C9 C7 C5AA C4 178.5(9) . .
C9 C7 C8 C6AA -177.4(9) . .
C9 C10 C12 C13 5.1(16) . .
C9 C10 C11 O5 3.0(18) . .
C9 C10 C11 O6 -178.5(10) . .
C3 C4 C5 O4 -170.7(9) . .
C3 C4 C5 O3 8.4(15) . .
C3 C6AA C4AA O1 18.2(15) . .
C3 C6AA C4AA O2 -167.7(9) . .
C8 C7 C5AA C4 -4.6(14) . .
C8 C7 C9 C10 77.9(12) . .
C8 C7 C9 C14 -100.0(10) . .
C8 C6AA C4AA O1 -162.1(11) . .
C8 C6AA C4AA O2 12.1(15) . .
C15 C16 C17 C18 175.6(8) . .
C10 C9 C14 C15 -0.3(14) . .
C10 C12 C13 C15 -1.9(19) . .
C10 C11 O6 Cd1 178.3(7) . 3_576
C12 C10 C11 O5 -175.2(13) . .
C12 C10 C11 O6 3.3(15) . .
C14 C9 C10 C12 -3.9(14) . .
C14 C9 C10 C11 177.8(9) . .
C14 C15 C16 C22 179.8(9) . .
C14 C15 C16 C17 1.4(13) . .
C14 C15 C13 C12 -2.3(16) . .
C22 C16 C17 C18 -2.9(14) . .
C22 C21 C23 O9 -166.0(11) . .
C22 C21 C23 O10 16.2(16) . .
C16 C15 C14 C9 -173.6(9) . .
C16 C15 C13 C12 174.7(10) . .
C16 C22 C21 C20 -0.1(16) . .
C16 C22 C21 C23 174.5(10) . .
C20 C21 C23 O9 8.7(16) . .
C20 C21 C23 O10 -169.1(10) . .
C20 C18 C17 C16 1.6(15) . .
C20 C18 C19 O8 -11.6(14) . .
C20 C18 C19 O7 172.2(9) . .
C21 C22 C16 C15 -176.2(9) . .
C21 C22 C16 C17 2.3(16) . .
C21 C20 C18 C17 0.5(15) . .
C21 C20 C18 C19 179.7(9) . .
C18 C20 C21 C22 -1.3(14) . .
C18 C20 C21 C23 -176.2(9) . .
C18 C19 O8 Cd1 -176.7(8) . 2_545
C18 C19 O7 Cd1 176.8(7) . 2_545
C17 C18 C19 O8 167.6(9) . .
C17 C18 C19 O7 -8.6(14) . .
C11 C10 C12 C13 -176.5(10) . .
C13 C15 C14 C9 3.5(14) . .
C13 C15 C16 C22 3.1(16) . .
C13 C15 C16 C17 -175.4(10) . .
O5 C11 O6 Cd1 -3.2(15) . 3_576
C19 C18 C17 C16 -177.6(8) . .
O8 C19 O7 Cd1 0.8(10) . 2_545
O7 C19 O8 Cd1 -0.7(10) . 2_545
C5 C4 C3 C6AA 173.1(8) . .
