#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:04:20 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/03/7230359.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_7230359
loop_
_publ_author_name
'Xu, Hui-Ling'
'Zeng, Xiao-Shan'
'Li, Jie'
'Xu, Yu-Ci'
'Qiu, Hai-Jiang'
'Xiao, Dong-Rong'
_publ_section_title
;
 The impact of metal ions on photoinduced electron-transfer properties:
 four photochromic metal--organic frameworks based on a naphthalenediimide
 chromophore
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2430
_journal_paper_doi               10.1039/C8CE00213D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '0.25(C240 H80 Cd4 N16 O96)'
_chemical_formula_sum            'C60 H20 Cd N4 O24'
_chemical_formula_weight         1293.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.3541(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5534(2)
_cell_length_b                   22.8539(3)
_cell_length_c                   20.0964(3)
_cell_measurement_reflns_used    16781
_cell_measurement_temperature    291.11(10)
_cell_measurement_theta_max      71.5260
_cell_measurement_theta_min      4.8180
_cell_volume                     8133.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   53.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703  -57.0000  120.0000 84


#__ type_ start__ end____ width___ exp.time_
  2 omega   10.00  104.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   77.0000  -60.0000 94


#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703  -99.0000  -90.0000 74


#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   28.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   92.0000 -113.1244 27


#__ type_ start__ end____ width___ exp.time_
  5 omega   20.00  104.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   57.0000  120.0000 84


#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   53.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703  -57.0000    0.0000 84


#__ type_ start__ end____ width___ exp.time_
  7 omega   55.00  109.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703 -178.0000  -90.0000 54


#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   98.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58


#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53


#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58


#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  178.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 91


#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  110.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 71


#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53


#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00  126.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 85


#__ type_ start__ end____ width___ exp.time_
 15 omega  101.00  178.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  112.0000  -90.0000 77


#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  110.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 71


#__ type_ start__ end____ width___ exp.time_
 17 omega   81.00  176.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95


#__ type_ start__ end____ width___ exp.time_
 18 omega   20.00  104.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   57.0000 -150.0000 84


#__ type_ start__ end____ width___ exp.time_
 19 omega    2.00   29.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   91.0000  118.5628 27


#__ type_ start__ end____ width___ exp.time_
 20 omega   18.00  106.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703   38.0000   60.0000 88


#__ type_ start__ end____ width___ exp.time_
 21 omega  -33.00   55.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703  -38.0000 -120.0000 88


#__ type_ start__ end____ width___ exp.time_
 22 omega  -31.00   53.00   1.0000    3.6400
omega____ theta____ kappa____ phi______ frames
    -       36.4703  -57.0000   60.0000 84


#__ type_ start__ end____ width___ exp.time_
 23 omega   87.00  178.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 91


#__ type_ start__ end____ width___ exp.time_
 24 omega   91.00  176.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 85


#__ type_ start__ end____ width___ exp.time_
 25 omega   87.00  178.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 91


#__ type_ start__ end____ width___ exp.time_
 26 omega   91.00  176.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 85


#__ type_ start__ end____ width___ exp.time_
 27 omega   90.00  159.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   30.0000 69


#__ type_ start__ end____ width___ exp.time_
 28 omega   39.00  110.00   1.0000   14.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37591
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.754
_diffrn_reflns_theta_min         4.610
_exptl_absorpt_coefficient_mu    2.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.669
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7885
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0550
_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)+(0.1029P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6972
_reflns_number_total             7885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00213d2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 7230359--7230362.cif.'
_cod_database_code               7230359
_shelxl_version_number           2013-2
_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
2. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.025
3.a Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C5(H5), C7(H7), C13(H13), C14(H14), C18(H18), C20(H20), C22(H22),
 C28(H28), C29(H29)
;
_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+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, 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
Cd1 Cd 0.5000 0.70678(2) 0.2500 0.02483(12) Uani 1 2 d S T P
O1 O 0.28484(14) 0.88138(14) 0.46094(14) 0.0501(7) Uani 1 1 d . . .
O2 O 0.34486(17) 0.88380(14) 0.57514(14) 0.0537(7) Uani 1 1 d . . .
O3 O 0.63321(18) 0.88639(13) 0.62307(17) 0.0610(8) Uani 1 1 d . . .
O4 O 0.55903(19) 0.69657(14) 0.59026(18) 0.0646(9) Uani 1 1 d . . .
O5 O 0.53155(13) 0.76326(11) 0.34488(12) 0.0370(5) Uani 1 1 d . . .
O6 O 0.40821(14) 0.77961(12) 0.30552(12) 0.0399(5) Uani 1 1 d . . .
O7 O 0.55095(13) 0.63723(12) 0.18786(14) 0.0451(6) Uani 1 1 d . . .
O8 O 0.62278(12) 0.66546(11) 0.29126(12) 0.0360(5) Uani 1 1 d . . .
O9 O 0.6657(4) 0.4995(3) 0.0499(2) 0.142(3) Uani 1 1 d . U .
O10 O 0.7469(2) 0.43636(18) 0.11188(19) 0.0756(11) Uani 1 1 d . . .
O11 O 0.76562(13) 0.49191(13) 0.40683(15) 0.0493(7) Uani 1 1 d . . .
O12 O 0.92773(15) 0.55731(15) 0.29204(15) 0.0559(8) Uani 1 1 d . . .
N1 N 0.59828(18) 0.79106(13) 0.60514(16) 0.0395(7) Uani 1 1 d . . .
N2 N 0.84695(15) 0.52698(12) 0.35087(16) 0.0357(6) Uani 1 1 d . . .
C0AA C 0.3397(2) 0.87244(16) 0.50979(18) 0.0376(7) Uani 1 1 d . . .
C1AA C 0.40926(18) 0.84500(15) 0.50034(17) 0.0344(7) Uani 1 1 d . . .
C2AA C 0.4726(2) 0.83368(16) 0.55743(17) 0.0385(7) Uani 1 1 d . . .
H2AA H 0.4728 0.8437 0.6023 0.046 Uiso 1 1 calc R . .
C4 C 0.5349(2) 0.80730(17) 0.54597(18) 0.0379(7) Uani 1 1 d . . .
C5 C 0.5362(2) 0.79247(15) 0.48009(19) 0.0363(7) Uani 1 1 d . . .
H5 H 0.5793 0.7759 0.4734 0.044 Uiso 1 1 calc R . .
C6 C 0.47223(19) 0.80248(15) 0.42319(18) 0.0341(7) Uani 1 1 d . . .
C7 C 0.40896(17) 0.82920(15) 0.43383(16) 0.0323(6) Uani 1 1 d . . .
H7 H 0.3665 0.8364 0.3961 0.039 Uiso 1 1 calc R . .
C8 C 0.6460(2) 0.83581(16) 0.6406(2) 0.0421(8) Uani 1 1 d . . .
C9 C 0.7108(2) 0.81780(17) 0.7010(2) 0.0448(8) Uani 1 1 d . . .
C10 C 0.71943(19) 0.75818(16) 0.72101(18) 0.0388(8) Uani 1 1 d . . .
C11 C 0.6696(2) 0.71505(16) 0.6839(2) 0.0466(9) Uani 1 1 d . . .
C12 C 0.6043(2) 0.73189(17) 0.6234(2) 0.0442(8) Uani 1 1 d . . .
C13 C 0.7604(3) 0.85894(18) 0.7366(3) 0.0628(13) Uani 1 1 d . . .
H13 H 0.7546 0.8978 0.7222 0.075 Uiso 1 1 calc R . .
C14 C 0.6793(3) 0.65713(19) 0.7047(3) 0.0646(13) Uani 1 1 d . . .
H14 H 0.6461 0.6288 0.6800 0.078 Uiso 1 1 calc R . .
C15 C 0.47015(19) 0.78103(15) 0.35158(18) 0.0337(7) Uani 1 1 d . . .
C16 C 0.61002(17) 0.63456(13) 0.23750(17) 0.0309(6) Uani 1 1 d . . .
C17 C 0.66961(17) 0.59038(14) 0.23381(17) 0.0323(6) Uani 1 1 d . . .
C18 C 0.73160(17) 0.58131(14) 0.29158(17) 0.0303(6) Uani 1 1 d . . .
H18 H 0.7382 0.6038 0.3316 0.036 Uiso 1 1 calc R . .
C19 C 0.78358(17) 0.53873(14) 0.28942(18) 0.0334(7) Uani 1 1 d . . .
C20 C 0.7759(2) 0.50628(16) 0.2296(2) 0.0415(8) Uani 1 1 d . . .
H20 H 0.8114 0.4778 0.2288 0.050 Uiso 1 1 calc R . .
C21 C 0.7153(2) 0.51621(18) 0.1709(2) 0.0445(8) Uani 1 1 d . . .
C22 C 0.6612(2) 0.55863(17) 0.1734(2) 0.0427(8) Uani 1 1 d . . .
H22 H 0.6198 0.5653 0.1345 0.051 Uiso 1 1 calc R . .
C23 C 0.83017(18) 0.50337(15) 0.4088(2) 0.0389(7) Uani 1 1 d . . .
C24 C 0.89489(18) 0.49411(15) 0.4722(2) 0.0387(7) Uani 1 1 d . . .
C25 C 0.96924(17) 0.50509(14) 0.46982(18) 0.0340(7) Uani 1 1 d . . .
C26 C 0.98290(19) 0.52570(16) 0.4086(2) 0.0414(8) Uani 1 1 d . . .
C27 C 0.91884(19) 0.53825(17) 0.3456(2) 0.0424(8) Uani 1 1 d . . .
C28 C 0.8829(2) 0.47597(18) 0.5332(2) 0.0476(9) Uani 1 1 d . . .
H28 H 0.8338 0.4701 0.5347 0.057 Uiso 1 1 calc R . .
C29 C 1.0561(2) 0.53381(18) 0.4067(2) 0.0477(9) Uani 1 1 d . . .
H29 H 1.0649 0.5458 0.3656 0.057 Uiso 1 1 calc R . .
C30 C 0.7083(3) 0.4820(2) 0.1052(3) 0.0637(12) 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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O5 Cd1 O5 109.30(13) 2_655 .
O5 Cd1 O7 88.97(10) 2_655 .
O5 Cd1 O7 142.13(8) . .
O5 Cd1 O7 88.97(10) . 2_655
O5 Cd1 O7 142.13(8) 2_655 2_655
O5 Cd1 O8 120.54(8) 2_655 .
O5 Cd1 O8 87.24(8) 2_655 2_655
O5 Cd1 O8 87.24(8) . .
O5 Cd1 O8 120.54(8) . 2_655
O5 Cd1 C16 114.90(9) . .
O5 Cd1 C16 114.90(9) 2_655 2_655
O5 Cd1 C16 106.72(9) . 2_655
O5 Cd1 C16 106.72(9) 2_655 .
O7 Cd1 O7 96.37(15) . 2_655
O7 Cd1 C16 94.03(9) . 2_655
O7 Cd1 C16 94.03(9) 2_655 .
O7 Cd1 C16 27.50(9) 2_655 2_655
O7 Cd1 C16 27.50(9) . .
O8 Cd1 O7 92.34(8) . 2_655
O8 Cd1 O7 55.18(8) 2_655 2_655
O8 Cd1 O7 55.18(8) . .
O8 Cd1 O7 92.34(8) 2_655 .
O8 Cd1 O8 133.15(12) . 2_655
O8 Cd1 C16 113.47(9) . 2_655
O8 Cd1 C16 113.47(9) 2_655 .
O8 Cd1 C16 27.71(9) . .
O8 Cd1 C16 27.71(9) 2_655 2_655
C16 Cd1 C16 104.45(13) . 2_655
C15 O5 Cd1 105.3(2) . .
C16 O7 Cd1 90.27(19) . .
C16 O8 Cd1 90.47(18) . .
C8 N1 C4 117.8(3) . .
C12 N1 C4 116.4(3) . .
C12 N1 C8 125.8(3) . .
C23 N2 C19 117.0(3) . .
C27 N2 C19 116.8(3) . .
C27 N2 C23 126.2(3) . .
O1 C0AA O2 125.1(3) . .
O1 C0AA C1AA 121.3(3) . .
O2 C0AA C1AA 113.6(3) . .
C2AA C1AA C0AA 121.2(3) . .
C7 C1AA C0AA 118.5(3) . .
C7 C1AA C2AA 120.3(3) . .
C4 C2AA C1AA 118.9(3) . .
C2AA C4 N1 119.3(3) . .
C5 C4 N1 119.0(3) . .
C5 C4 C2AA 121.6(3) . .
C4 C5 C6 119.5(3) . .
C5 C6 C15 120.0(3) . .
C7 C6 C5 119.6(3) . .
C7 C6 C15 120.3(3) . .
C1AA C7 C6 120.1(3) . .
O3 C8 N1 120.6(3) . .
O3 C8 C9 122.8(4) . .
N1 C8 C9 116.6(3) . .
C10 C9 C8 119.6(3) . .
C13 C9 C8 119.5(4) . .
C13 C9 C10 120.9(3) . .
C10 C10 C9 118.9(4) 7_666 .
C11 C10 C9 121.6(3) . .
C11 C10 C10 119.5(4) . 7_666
C10 C11 C12 119.9(3) . .
C14 C11 C10 120.3(3) . .
C14 C11 C12 119.7(4) . .
O4 C12 N1 120.9(3) . .
O4 C12 C11 122.6(4) . .
N1 C12 C11 116.5(3) . .
C9 C13 C14 120.2(4) . 7_666
C11 C14 C13 120.1(4) . 7_666
O5 C15 C6 116.2(3) . .
O6 C15 O5 125.4(3) . .
O6 C15 C6 118.3(3) . .
O7 C16 Cd1 62.23(16) . .
O7 C16 O8 124.0(3) . .
O7 C16 C17 118.3(3) . .
O8 C16 Cd1 61.82(15) . .
O8 C16 C17 117.7(3) . .
C17 C16 Cd1 175.4(2) . .
C18 C17 C16 119.6(3) . .
C22 C17 C16 120.0(3) . .
C22 C17 C18 120.4(3) . .
C19 C18 C17 119.5(3) . .
C18 C19 N2 119.9(3) . .
C18 C19 C20 120.9(3) . .
C20 C19 N2 119.1(3) . .
C19 C20 C21 120.0(3) . .
C20 C21 C22 119.3(3) . .
C20 C21 C30 119.9(3) . .
C22 C21 C30 120.8(4) . .
C17 C22 C21 119.9(3) . .
O11 C23 N2 121.2(3) . .
O11 C23 C24 122.3(3) . .
N2 C23 C24 116.5(3) . .
C25 C24 C23 119.5(3) . .
C28 C24 C23 120.3(3) . .
C28 C24 C25 120.2(3) . .
C25 C25 C24 119.1(4) 5_766 .
C26 C25 C24 121.3(3) . .
C26 C25 C25 119.6(4) . 5_766
C25 C26 C27 120.2(3) . .
C29 C26 C25 120.2(3) . .
C29 C26 C27 119.6(3) . .
O12 C27 N2 121.3(3) . .
O12 C27 C26 122.6(3) . .
N2 C27 C26 116.2(3) . .
C24 C28 C29 120.7(3) . 5_766
C26 C29 C28 120.1(4) . 5_766
O9 C30 O10 124.3(5) . .
O9 C30 C21 119.4(4) . .
O10 C30 C21 116.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.231(2) 2_655
Cd1 O5 2.231(2) .
Cd1 O7 2.384(2) 2_655
Cd1 O7 2.384(2) .
Cd1 O8 2.375(2) .
Cd1 O8 2.375(2) 2_655
Cd1 C16 2.694(3) .
Cd1 C16 2.694(3) 2_655
O1 C0AA 1.202(4) .
O2 C0AA 1.314(4) .
O3 C8 1.211(5) .
O4 C12 1.211(5) .
O5 C15 1.254(4) .
O6 C15 1.242(4) .
O7 C16 1.244(4) .
O8 C16 1.253(4) .
O9 C30 1.222(7) .
O10 C30 1.250(6) .
O11 C23 1.215(4) .
O12 C27 1.217(5) .
N1 C4 1.449(4) .
N1 C8 1.401(5) .
N1 C12 1.397(5) .
N2 C19 1.454(4) .
N2 C23 1.399(5) .
N2 C27 1.393(4) .
C0AA C1AA 1.497(4) .
C1AA C2AA 1.400(4) .
C1AA C7 1.383(4) .
C2AA C4 1.382(5) .
C4 C5 1.374(5) .
C5 C6 1.399(5) .
C6 C7 1.395(5) .
C6 C15 1.510(5) .
C8 C9 1.488(5) .
C9 C10 1.416(5) .
C9 C13 1.361(6) .
C10 C10 1.413(6) 7_666
C10 C11 1.404(5) .
C11 C12 1.489(5) .
C11 C14 1.384(6) .
C13 C14 1.410(6) 7_666
C14 C13 1.410(6) 7_666
C16 C17 1.515(4) .
C17 C18 1.385(4) .
C17 C22 1.383(5) .
C18 C19 1.380(4) .
C19 C20 1.383(5) .
C20 C21 1.384(5) .
C21 C22 1.408(5) .
C21 C30 1.505(6) .
C23 C24 1.483(5) .
C24 C25 1.417(4) .
C24 C28 1.373(5) .
C25 C25 1.415(6) 5_766
C25 C26 1.409(5) .
C26 C27 1.483(5) .
C26 C29 1.381(5) .
C28 C29 1.406(5) 5_766
C29 C28 1.406(5) 5_766
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.001 -0.009 3735 992 ' '
