#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:51:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179543 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/12/4501225.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_4501225
loop_
_publ_author_name
'Lin, Zu-Jin'
'Liu, Tian-Fu'
'Zhao, Xiu-Ling'
'Lü, Jian'
'Cao, Rong'
_publ_section_title
;
 Designed 4,8-Connected Metal--Organic Frameworks Based on Tetrapodal
 Octacarboxylate Ligands
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4284
_journal_paper_doi               10.1021/cg200919m
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C55 H62 Cd4 N6 O26'
_chemical_formula_weight         1672.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.326(4)
_cell_length_b                   19.033(4)
_cell_length_c                   12.529(3)
_cell_measurement_reflns_used    14107
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1348
_cell_volume                     4370.1(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33111
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         5608
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.8373
_exptl_absorpt_correction_T_min  0.7840
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.615
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.24(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9789
_refine_ls_number_restraints     1001
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                9500
_reflns_number_total             9789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200919m_si_002.cif
_cod_data_source_block           Cd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4370.0(16)
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               4501225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.728797(14) 0.748422(15) 0.38038(2) 0.01596(8) Uani 1 1 d . . .
Cd2 Cd 0.825961(16) 0.663273(15) 0.55800(2) 0.01756(9) Uani 1 1 d U . .
O1 O 0.2739(2) 0.36268(17) 1.3303(3) 0.0342(9) Uani 1 1 d . . .
O2 O 0.20843(19) 0.42415(17) 1.4495(3) 0.0310(8) Uani 1 1 d . . .
O3 O 0.6275(2) 0.7390(2) 0.4786(3) 0.0332(8) Uani 1 1 d . . .
O4 O 0.7004(2) 0.6736(2) 0.5805(3) 0.0392(10) Uani 1 1 d . . .
O5 O 0.3340(3) 0.73091(17) 1.3709(3) 0.0411(10) Uani 1 1 d . . .
O6 O 0.2665(2) 0.67457(18) 1.4952(3) 0.0323(8) Uani 1 1 d . . .
O7 O 0.3739(2) 0.7840(2) 0.5931(4) 0.0387(9) Uani 1 1 d . . .
O8 O 0.3249(2) 0.7162(2) 0.7161(3) 0.0360(8) Uani 1 1 d . . .
O9 O 0.4156(3) 0.5463(2) 1.1249(4) 0.0531(14) Uani 1 1 d . . .
O10 O 0.5404(2) 0.5800(3) 0.8660(3) 0.0519(14) Uani 1 1 d . . .
C1 C 0.6396(3) 0.7019(3) 0.5596(5) 0.0322(11) Uani 1 1 d . . .
C2 C 0.5777(3) 0.6878(3) 0.6337(5) 0.0350(12) Uani 1 1 d . . .
C3 C 0.5859(3) 0.6420(4) 0.7193(5) 0.0409(15) Uani 1 1 d . . .
H3A H 0.6319 0.6206 0.7320 0.049 Uiso 1 1 calc R . .
C4 C 0.5286(3) 0.6274(4) 0.7854(5) 0.0439(17) Uani 1 1 d . . .
C5 C 0.4612(3) 0.6612(4) 0.7711(4) 0.0397(14) Uani 1 1 d . . .
H5A H 0.4221 0.6529 0.8191 0.048 Uiso 1 1 calc R . .
C6 C 0.4524(3) 0.7076(3) 0.6847(4) 0.0324(11) Uani 1 1 d . . .
C7 C 0.5109(3) 0.7204(3) 0.6158(4) 0.0310(11) Uani 1 1 d . . .
H7A H 0.5050 0.7514 0.5570 0.037 Uiso 1 1 calc R . .
C8 C 0.4805(3) 0.5635(3) 0.9330(4) 0.0315(11) Uani 1 1 d . . .
H8A H 0.4385 0.5532 0.8900 0.038 Uiso 1 1 d R . .
H8B H 0.4690 0.6027 0.9782 0.038 Uiso 1 1 d R . .
C9 C 0.3785(3) 0.7391(3) 0.6636(4) 0.0332(12) Uani 1 1 d . . .
C10 C 0.2536(3) 0.4189(2) 1.3741(4) 0.0263(10) Uani 1 1 d . . .
C11 C 0.2885(3) 0.4853(2) 1.3339(4) 0.0301(11) Uani 1 1 d . . .
C12 C 0.2778(3) 0.5483(3) 1.3868(4) 0.0308(11) Uani 1 1 d . . .
H12A H 0.2467 0.5501 1.4474 0.037 Uiso 1 1 calc R . .
C13 C 0.3124(3) 0.6089(2) 1.3509(5) 0.0328(12) Uani 1 1 d . . .
C14 C 0.3567(4) 0.6062(3) 1.2616(4) 0.0355(13) Uani 1 1 d . . .
H14A H 0.3801 0.6475 1.2364 0.043 Uiso 1 1 calc R . .
C15 C 0.3667(4) 0.5430(3) 1.2096(5) 0.0413(15) Uani 1 1 d . . .
C16 C 0.3341(4) 0.4816(2) 1.2441(4) 0.0344(12) Uani 1 1 d . . .
H16A H 0.3422 0.4383 1.2082 0.041 Uiso 1 1 calc R . .
C17 C 0.3034(3) 0.6773(2) 1.4122(5) 0.0341(13) Uani 1 1 d . . .
C18 C 0.4336(3) 0.4820(2) 1.0712(4) 0.0303(11) Uani 1 1 d . . .
H18A H 0.3924 0.4659 1.0262 0.036 Uiso 1 1 calc R . .
H18B H 0.4456 0.4446 1.1233 0.036 Uiso 1 1 calc R . .
C19 C 0.5000 0.5000 1.0025(5) 0.0221(13) Uani 1 2 d S . .
O11 O 0.6554(2) 0.7929(3) 0.2517(4) 0.0537(10) Uani 1 1 d DU . .
N1 N 0.5403(5) 0.8099(7) 0.1905(8) 0.0643(14) Uani 0.582(9) 1 d PDU A 1
C20 C 0.5883(4) 0.7784(11) 0.2565(10) 0.0597(11) Uani 0.582(9) 1 d PDU A 1
H20A H 0.5714 0.7449 0.3070 0.072 Uiso 0.582(9) 1 calc PR A 1
C21 C 0.4633(5) 0.7975(9) 0.2011(11) 0.0644(15) Uani 0.582(9) 1 d PDU A 1
H21A H 0.4537 0.7732 0.2686 0.097 Uiso 0.582(9) 1 calc PR A 1
H21B H 0.4464 0.7684 0.1415 0.097 Uiso 0.582(9) 1 calc PR A 1
H21C H 0.4374 0.8425 0.2004 0.097 Uiso 0.582(9) 1 calc PR A 1
C22 C 0.5611(7) 0.8223(9) 0.0805(8) 0.0698(15) Uani 0.582(9) 1 d PDU A 1
H22A H 0.6143 0.8270 0.0757 0.105 Uiso 0.582(9) 1 calc PR A 1
H22B H 0.5380 0.8656 0.0550 0.105 Uiso 0.582(9) 1 calc PR A 1
H22C H 0.5451 0.7827 0.0363 0.105 Uiso 0.582(9) 1 calc PR A 1
N1B N 0.5463(6) 0.7707(9) 0.1634(10) 0.0609(15) Uani 0.418(9) 1 d PDU A 2
C20B C 0.5879(5) 0.7826(16) 0.2503(12) 0.0597(11) Uani 0.418(9) 1 d PDU A 2
H20B H 0.5636 0.7833 0.3172 0.072 Uiso 0.418(9) 1 calc PR A 2
C21B C 0.4688(6) 0.7600(12) 0.1764(14) 0.0644(15) Uani 0.418(9) 1 d PDU A 2
H21D H 0.4581 0.7492 0.2513 0.097 Uiso 0.418(9) 1 calc PR A 2
H21E H 0.4529 0.7207 0.1313 0.097 Uiso 0.418(9) 1 calc PR A 2
H21F H 0.4426 0.8027 0.1554 0.097 Uiso 0.418(9) 1 calc PR A 2
C22B C 0.5749(10) 0.7302(11) 0.0756(13) 0.0698(15) Uani 0.418(9) 1 d PDU A 2
H22D H 0.6282 0.7337 0.0749 0.105 Uiso 0.418(9) 1 calc PR A 2
H22E H 0.5553 0.7485 0.0084 0.105 Uiso 0.418(9) 1 calc PR A 2
H22F H 0.5605 0.6809 0.0840 0.105 Uiso 0.418(9) 1 calc PR A 2
O12 O 0.9428(2) 0.6201(3) 0.5712(4) 0.0536(8) Uani 1 1 d DU . .
N2 N 1.0449(4) 0.5828(5) 0.4775(6) 0.0609(11) Uani 0.698(9) 1 d PDU B 1
C23 C 0.9766(5) 0.6088(9) 0.4849(7) 0.0609(11) Uani 0.698(9) 1 d PDU B 1
H23A H 0.9520 0.6194 0.4202 0.073 Uiso 0.698(9) 1 calc PR B 1
C24 C 1.0882(5) 0.5711(6) 0.5705(8) 0.0601(14) Uani 0.698(9) 1 d PDU B 1
H24A H 1.0569 0.5722 0.6339 0.090 Uiso 0.698(9) 1 calc PR B 1
H24B H 1.1254 0.6079 0.5761 0.090 Uiso 0.698(9) 1 calc PR B 1
H24C H 1.1120 0.5251 0.5654 0.090 Uiso 0.698(9) 1 calc PR B 1
C25 C 1.0846(6) 0.5808(7) 0.3806(8) 0.0699(15) Uani 0.698(9) 1 d PDU B 1
H25A H 1.0515 0.5895 0.3207 0.105 Uiso 0.698(9) 1 calc PR B 1
H25B H 1.1073 0.5345 0.3722 0.105 Uiso 0.698(9) 1 calc PR B 1
H25C H 1.1226 0.6171 0.3818 0.105 Uiso 0.698(9) 1 calc PR B 1
N2B N 1.0454(8) 0.5751(11) 0.5443(12) 0.0609(11) Uani 0.302(9) 1 d PDU B 2
C23B C 0.9886(10) 0.610(2) 0.5002(11) 0.0609(11) Uani 0.302(9) 1 d PDU B 2
H23B H 0.9845 0.6241 0.4277 0.073 Uiso 0.302(9) 1 calc PR B 2
C24B C 1.0509(12) 0.5678(15) 0.6577(13) 0.0601(14) Uani 0.302(9) 1 d PDU B 2
H24D H 1.0019 0.5681 0.6891 0.090 Uiso 0.302(9) 1 calc PR B 2
H24E H 1.0794 0.6068 0.6868 0.090 Uiso 0.302(9) 1 calc PR B 2
H24F H 1.0751 0.5232 0.6748 0.090 Uiso 0.302(9) 1 calc PR B 2
C25B C 1.1151(8) 0.5756(17) 0.4925(19) 0.0699(15) Uani 0.302(9) 1 d PDU B 2
H25D H 1.1087 0.5870 0.4168 0.105 Uiso 0.302(9) 1 calc PR B 2
H25E H 1.1378 0.5291 0.4993 0.105 Uiso 0.302(9) 1 calc PR B 2
H25F H 1.1465 0.6109 0.5261 0.105 Uiso 0.302(9) 1 calc PR B 2
O13 O 0.8131(3) 0.5967(3) 0.7083(4) 0.0544(9) Uani 1 1 d DU . .
N3 N 0.7747(7) 0.5021(6) 0.7957(9) 0.0604(14) Uani 0.524(9) 1 d PDU B 1
C26 C 0.7732(11) 0.5449(8) 0.7117(11) 0.0587(11) Uani 0.524(9) 1 d PDU B 1
H26A H 0.7410 0.5353 0.6540 0.070 Uiso 0.524(9) 1 calc PR B 1
C27 C 0.7303(9) 0.4414(6) 0.8043(13) 0.0647(15) Uani 0.524(9) 1 d PDU B 1
H27A H 0.7009 0.4363 0.7394 0.097 Uiso 0.524(9) 1 calc PR B 1
H27B H 0.6980 0.4460 0.8662 0.097 Uiso 0.524(9) 1 calc PR B 1
H27C H 0.7613 0.3999 0.8131 0.097 Uiso 0.524(9) 1 calc PR B 1
C28 C 0.8266(9) 0.5097(8) 0.8799(11) 0.0689(15) Uani 0.524(9) 1 d PDU B 1
H28A H 0.8613 0.5470 0.8616 0.103 Uiso 0.524(9) 1 calc PR B 1
H28B H 0.8529 0.4654 0.8898 0.103 Uiso 0.524(9) 1 calc PR B 1
H28C H 0.8011 0.5220 0.9461 0.103 Uiso 0.524(9) 1 calc PR B 1
N3B N 0.7466(8) 0.5026(6) 0.7632(9) 0.0595(15) Uani 0.476(9) 1 d PDU B 2
C26B C 0.7731(12) 0.5453(9) 0.6883(10) 0.0587(11) Uani 0.476(9) 1 d PDU B 2
H26B H 0.7611 0.5360 0.6159 0.070 Uiso 0.476(9) 1 calc PR B 2
C27B C 0.7135(10) 0.4370(6) 0.7414(13) 0.0647(15) Uani 0.476(9) 1 d PDU B 2
H27D H 0.7107 0.4300 0.6641 0.097 Uiso 0.476(9) 1 calc PR B 2
H27E H 0.6642 0.4362 0.7717 0.097 Uiso 0.476(9) 1 calc PR B 2
H27F H 0.7427 0.3993 0.7734 0.097 Uiso 0.476(9) 1 calc PR B 2
C28B C 0.7528(11) 0.5182(9) 0.8745(9) 0.0689(15) Uani 0.476(9) 1 d PDU B 2
H28D H 0.7670 0.5675 0.8836 0.103 Uiso 0.476(9) 1 calc PR B 2
H28E H 0.7898 0.4877 0.9067 0.103 Uiso 0.476(9) 1 calc PR B 2
H28F H 0.7057 0.5101 0.9095 0.103 Uiso 0.476(9) 1 calc PR B 2
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'
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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O3 93.50(16) 2_664 .
O1 Cd1 O8 98.76(16) 2_664 3_566
O3 Cd1 O8 167.07(15) . 3_566
O1 Cd1 O6 145.98(14) 2_664 3_567
O3 Cd1 O6 85.75(15) . 3_567
O8 Cd1 O6 86.35(15) 3_566 3_567
O1 Cd1 O11 98.18(18) 2_664 .
O3 Cd1 O11 85.90(15) . .
O8 Cd1 O11 88.31(16) 3_566 .
O6 Cd1 O11 115.64(18) 3_567 .
O1 Cd1 Cd2 74.43(10) 2_664 .
O3 Cd1 Cd2 92.16(10) . .
O8 Cd1 Cd2 95.04(11) 3_566 .
O6 Cd1 Cd2 71.62(9) 3_567 .
O11 Cd1 Cd2 172.25(14) . .
O5 Cd2 O2 160.38(13) 3_567 2_664
O5 Cd2 O13 100.42(18) 3_567 .
O2 Cd2 O13 93.38(17) 2_664 .
O5 Cd2 O12 103.59(19) 3_567 .
O2 Cd2 O12 92.28(16) 2_664 .
O13 Cd2 O12 80.72(19) . .
O5 Cd2 O7 84.76(17) 3_567 3_566
O2 Cd2 O7 86.15(15) 2_664 3_566
O13 Cd2 O7 162.64(17) . 3_566
O12 Cd2 O7 81.96(17) . 3_566
O5 Cd2 O4 86.56(18) 3_567 .
O2 Cd2 O4 81.85(16) 2_664 .
O13 Cd2 O4 81.05(16) . .
O12 Cd2 O4 160.47(16) . .
O7 Cd2 O4 115.97(14) 3_566 .
O5 Cd2 Cd1 81.91(10) 3_567 .
O2 Cd2 Cd1 78.61(9) 2_664 .
O13 Cd2 Cd1 141.10(13) . .
O12 Cd2 Cd1 136.98(13) . .
O7 Cd2 Cd1 55.75(11) 3_566 .
O4 Cd2 Cd1 60.22(10) . .
C10 O1 Cd1 133.2(3) . 2_666
C10 O2 Cd2 125.5(3) . 2_666
C1 O3 Cd1 110.1(3) . .
C1 O4 Cd2 151.9(3) . .
C17 O5 Cd2 122.5(3) . 3_467
C17 O6 Cd1 136.2(3) . 3_467
C9 O7 Cd2 155.9(4) . 3_466
C9 O8 Cd1 103.1(3) . 3_466
C15 O9 C18 117.8(4) . .
C4 O10 C8 117.3(4) . .
O3 C1 O4 124.2(5) . .
O3 C1 C2 118.0(5) . .
O4 C1 C2 117.7(5) . .
C7 C2 C3 119.9(5) . .
C7 C2 C1 119.4(5) . .
C3 C2 C1 120.7(5) . .
C4 C3 C2 120.8(5) . .
C3 C4 O10 117.3(4) . .
C3 C4 C5 120.4(5) . .
O10 C4 C5 122.3(5) . .
C4 C5 C6 119.2(5) . .
C7 C6 C5 119.8(5) . .
C7 C6 C9 120.8(4) . .
C5 C6 C9 119.2(5) . .
C2 C7 C6 119.9(5) . .
O10 C8 C19 109.3(3) . .
O7 C9 O8 124.1(5) . .
O7 C9 C6 117.6(5) . .
O8 C9 C6 118.2(5) . .
O1 C10 O2 126.1(4) . .
O1 C10 C11 116.3(4) . .
O2 C10 C11 117.6(4) . .
C12 C11 C16 120.8(4) . .
C12 C11 C10 120.5(4) . .
C16 C11 C10 118.7(4) . .
C11 C12 C13 119.9(4) . .
C14 C13 C12 119.9(4) . .
C14 C13 C17 120.3(5) . .
C12 C13 C17 119.8(4) . .
C15 C14 C13 119.5(5) . .
C14 C15 C16 122.1(5) . .
C14 C15 O9 114.0(5) . .
C16 C15 O9 123.7(5) . .
C15 C16 C11 117.7(4) . .
O6 C17 O5 127.8(4) . .
O6 C17 C13 116.6(4) . .
O5 C17 C13 115.6(4) . .
O9 C18 C19 104.7(4) . .
C18 C19 C18 111.5(6) 2_665 .
C18 C19 C8 109.2(3) 2_665 .
C18 C19 C8 108.1(3) . .
C18 C19 C8 108.1(3) 2_665 2_665
C18 C19 C8 109.2(3) . 2_665
C8 C19 C8 110.7(6) . 2_665
C20B O11 C20 5.1(17) . .
C20B O11 Cd1 122.6(11) . .
C20 O11 Cd1 117.6(6) . .
C20 N1 C21 120.8(7) . .
C20 N1 C22 119.0(7) . .
C21 N1 C22 111.8(8) . .
O11 C20 N1 120.7(10) . .
C20B N1B C22B 120.0(8) . .
C20B N1B C21B 119.3(8) . .
C22B N1B C21B 111.6(8) . .
O11 C20B N1B 126.6(12) . .
C23B O12 C23 13.3(13) . .
C23B O12 Cd2 129.4(8) . .
C23 O12 Cd2 117.1(5) . .
C23 N2 C25 123.0(6) . .
C23 N2 C24 121.1(6) . .
C25 N2 C24 114.2(7) . .
O12 C23 N2 125.1(7) . .
C23B N2B C24B 120.5(8) . .
C23B N2B C25B 119.9(9) . .
C24B N2B C25B 112.8(9) . .
O12 C23B N2B 107.7(10) . .
C26 O13 C26B 13.6(9) . .
C26 O13 Cd2 122.4(6) . .
C26B O13 Cd2 109.3(6) . .
C26 N3 C27 123.2(7) . .
C26 N3 C28 122.4(7) . .
C27 N3 C28 114.2(7) . .
O13 C26 N3 120.4(9) . .
C26B N3B C27B 123.9(7) . .
C26B N3B C28B 122.1(7) . .
C27B N3B C28B 113.9(8) . .
O13 C26B N3B 123.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.206(3) 2_664
Cd1 O3 2.234(4) .
Cd1 O8 2.240(4) 3_566
Cd1 O6 2.248(3) 3_567
Cd1 O11 2.264(5) .
Cd1 Cd2 3.2787(6) .
Cd2 O5 2.207(3) 3_567
Cd2 O2 2.239(3) 2_664
Cd2 O13 2.282(5) .
Cd2 O12 2.299(4) .
Cd2 O7 2.316(4) 3_566
Cd2 O4 2.326(4) .
O1 C10 1.258(6) .
O1 Cd1 2.206(3) 2_666
O2 C10 1.260(6) .
O2 Cd2 2.239(3) 2_666
O3 C1 1.256(7) .
O4 C1 1.265(6) .
O5 C17 1.275(6) .
O5 Cd2 2.207(3) 3_467
O6 C17 1.241(6) .
O6 Cd1 2.248(3) 3_467
O7 C9 1.232(7) .
O7 Cd2 2.316(4) 3_466
O8 C9 1.260(7) .
O8 Cd1 2.240(4) 3_466
O9 C15 1.390(6) .
O9 C18 1.435(6) .
O10 C4 1.372(6) .
O10 C8 1.417(6) .
C1 C2 1.490(7) .
C2 C7 1.391(7) .
C2 C3 1.392(8) .
C3 C4 1.366(7) .
C4 C5 1.404(7) .
C5 C6 1.406(7) .
C6 C7 1.397(7) .
C6 C9 1.504(7) .
C8 C19 1.532(6) .
C10 C11 1.504(6) .
C11 C12 1.384(7) .
C11 C16 1.403(7) .
C12 C13 1.391(7) .
C13 C14 1.383(7) .
C13 C17 1.521(6) .
C14 C15 1.380(7) .
C15 C16 1.383(7) .
C18 C19 1.530(6) .
C19 C18 1.530(6) 2_665
C19 C8 1.532(6) 2_665
O11 C20B 1.252(8) .
O11 C20 1.261(8) .
N1 C20 1.347(10) .
N1 C21 1.437(8) .
N1 C22 1.450(8) .
N1B C20B 1.349(9) .
N1B C22B 1.441(9) .
N1B C21B 1.444(8) .
O12 C23B 1.238(9) .
O12 C23 1.265(7) .
N2 C23 1.349(8) .
N2 C25 1.416(8) .
N2 C24 1.427(7) .
N2B C23B 1.352(10) .
N2B C24B 1.431(9) .
N2B C25B 1.433(8) .
O13 C26 1.228(8) .
O13 C26B 1.247(8) .
N3 C26 1.332(9) .
N3 C27 1.416(8) .
N3 C28 1.428(8) .
N3B C26B 1.334(9) .
N3B C27B 1.415(8) .
N3B C28B 1.430(8) .
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
1 -0.125 0.011 0.163 5288.0 3877.8
