#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:14:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180418 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208774.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_7208774
loop_
_publ_author_name
'Kyprianidou, Eleni J.'
'Papaefstathiou, Giannis S.'
'Manos, Manolis J.'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 A flexible Cd2+ metal organic framework with a unique (3,3,6)-connected
 topology, unprecedented secondary building units and single crystal to
 single crystal solvent exchange properties
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8368
_journal_paper_doi               10.1039/c2ce25913c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C41 H34 Cd3 N5 O15, C7 H8, 8(H2 O)'
_chemical_formula_sum            'C48 H58 Cd3 N5 O23'
_chemical_formula_weight         1410.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 118.787(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   34.799(2)
_cell_length_b                   18.4666(11)
_cell_length_c                   23.031(2)
_cell_measurement_reflns_used    7267
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9973
_cell_measurement_theta_min      3.9571
_cell_volume                     12971(2)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24341
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    8.453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.742
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11504
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1712P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                9591
_reflns_number_total             11504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25913c.txt
_cod_data_source_block           UCY-3-toluene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7208774
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.789832(11) 0.11058(2) 0.69427(2) 0.04269(17) Uani 1 1 d .
Cd2 Cd 0.676409(12) 0.05463(2) 0.53547(2) 0.04704(17) Uani 1 1 d .
Cd3 Cd 0.679179(12) 0.12196(2) 0.67781(2) 0.04670(17) Uani 1 1 d .
O1A O 0.85405(18) 0.1165(3) 0.8082(3) 0.0529(13) Uani 0.80 1 d PU
O1B O 0.8544(13) 0.158(2) 0.7599(18) 0.088(9) Uani 0.20 1 d PU
O2A O 0.86042(19) 0.1280(4) 0.7190(3) 0.0605(15) Uani 0.80 1 d PU
O2B O 0.8634(14) 0.064(2) 0.7156(19) 0.091(10) Uani 0.20 1 d PU
O3 O 0.71991(14) 0.0972(3) 0.4978(2) 0.0513(10) Uani 1 1 d .
O4 O 0.77523(15) 0.0591(2) 0.5943(2) 0.0516(10) Uani 1 1 d .
O5 O 0.68647(13) 0.1667(2) 0.5894(2) 0.0490(10) Uani 1 1 d .
O6 O 0.75518(13) 0.2088(2) 0.6281(2) 0.0470(9) Uani 1 1 d .
O7 O 0.60887(17) 0.1305(4) 0.6137(3) 0.0716(15) Uani 1 1 d .
O8 O 0.61825(14) 0.0439(3) 0.5565(3) 0.0618(13) Uani 1 1 d .
O9 O 0.71723(12) 0.0351(2) 0.6517(2) 0.0450(9) Uani 1 1 d .
O10 O 0.78295(14) -0.0075(2) 0.7211(2) 0.0544(11) Uani 1 1 d .
O11 O 0.69959(14) 0.2330(2) 0.7242(3) 0.0584(12) Uani 1 1 d .
O12 O 0.75667(14) 0.1607(2) 0.7524(2) 0.0489(10) Uani 1 1 d .
O13 O 0.62089(15) 0.0983(3) 0.4379(2) 0.0615(12) Uani 1 1 d DU
O14 O 0.6719(2) -0.0619(3) 0.5097(3) 0.0758(15) Uani 1 1 d DU
O15 O 0.68525(17) 0.0464(3) 0.7575(3) 0.0686(13) Uani 1 1 d DU
N1 N 1.08977(16) 0.1538(3) 0.9108(3) 0.0523(13) Uani 1 1 d .
N2 N 0.61227(16) -0.1700(3) 0.6196(3) 0.0562(14) Uani 1 1 d .
N3 N 0.5990(2) 0.1745(4) 0.3474(3) 0.0762(18) Uani 1 1 d DU
N4 N 0.6393(4) -0.1769(6) 0.4879(6) 0.120(3) Uani 1 1 d DU
N5 N 0.7341(2) -0.0391(4) 0.8330(4) 0.0777(18) Uani 1 1 d DU
C1 C 0.8768(2) 0.1234(4) 0.7786(5) 0.067(2) Uani 1 1 d .
C2 C 0.9260(2) 0.1313(4) 0.8218(4) 0.0612(18) Uani 1 1 d .
C3 C 0.9448(3) 0.1444(5) 0.8885(5) 0.073(2) Uani 1 1 d .
H3 H 0.9271 0.1484 0.9084 0.087 Uiso 1 1 calc R
C4 C 0.9904(3) 0.1520(5) 0.9273(4) 0.071(2) Uani 1 1 d .
H4 H 1.0031 0.1594 0.9729 0.085 Uiso 1 1 calc R
C5 C 1.0164(2) 0.1481(4) 0.8962(4) 0.0589(16) Uani 1 1 d .
C6 C 0.9971(2) 0.1308(5) 0.8290(4) 0.0633(18) Uani 1 1 d .
H6 H 1.0146 0.1236 0.8091 0.076 Uiso 1 1 calc R
C7 C 0.9523(2) 0.1244(5) 0.7921(4) 0.0632(18) Uani 1 1 d .
H7 H 0.9395 0.1153 0.7467 0.076 Uiso 1 1 calc R
C8 C 1.0642(2) 0.1567(4) 0.9370(4) 0.0590(17) Uani 1 1 d .
C9 C 0.76076(19) 0.0945(3) 0.5412(3) 0.0477(14) Uani 1 1 d .
C10 C 0.79099(18) 0.1375(3) 0.5257(3) 0.0412(12) Uani 1 1 d .
C11 C 0.77470(16) 0.1886(3) 0.4751(3) 0.0409(12) Uani 1 1 d .
H11 H 0.7446 0.1956 0.4501 0.049 Uiso 1 1 calc R
C12 C 0.80301(17) 0.2295(3) 0.4617(3) 0.0420(12) Uani 1 1 d .
C13 C 0.84831(19) 0.2182(3) 0.4983(3) 0.0448(12) Uani 1 1 d .
H13 H 0.8673 0.2453 0.4893 0.054 Uiso 1 1 calc R
C14 C 0.86470(18) 0.1668(3) 0.5479(3) 0.0466(13) Uani 1 1 d .
C15 C 0.83647(19) 0.1277(3) 0.5634(3) 0.0447(12) Uani 1 1 d .
H15 H 0.8478 0.0952 0.5987 0.054 Uiso 1 1 calc R
C16 C 0.71469(17) 0.2114(3) 0.5897(3) 0.0425(12) Uani 1 1 d .
C17 C 0.5946(2) 0.0912(4) 0.5631(4) 0.0594(17) Uani 1 1 d .
C18 C 0.5480(2) 0.1006(4) 0.5110(4) 0.0540(16) Uani 1 1 d .
C19 C 0.5278(3) 0.0512(5) 0.4621(5) 0.069(2) Uani 1 1 d .
H19 H 0.5436 0.0121 0.4589 0.083 Uiso 1 1 calc R
C20 C 0.4835(2) 0.0586(5) 0.4167(4) 0.067(2) Uani 1 1 d .
H20 H 0.4699 0.0245 0.3831 0.080 Uiso 1 1 calc R
C21 C 0.4596(2) 0.1158(4) 0.4209(4) 0.0590(18) Uani 1 1 d .
C22 C 0.4806(3) 0.1666(4) 0.4694(6) 0.084(3) Uani 1 1 d .
H22 H 0.4653 0.2064 0.4722 0.101 Uiso 1 1 calc R
C23 C 0.5241(3) 0.1588(5) 0.5136(6) 0.090(3) Uani 1 1 d .
H23 H 0.5379 0.1937 0.5463 0.108 Uiso 1 1 calc R
C24 C 0.5885(2) -0.1183(4) 0.6237(4) 0.0574(17) Uani 1 1 d .
C25 C 0.74322(19) -0.0169(3) 0.6862(3) 0.0479(14) Uani 1 1 d .
C26 C 0.72245(19) -0.0877(3) 0.6858(3) 0.0458(13) Uani 1 1 d .
C27 C 0.74938(17) -0.1478(3) 0.7164(3) 0.0434(12) Uani 1 1 d .
H27 H 0.7797 -0.1432 0.7371 0.052 Uiso 1 1 calc R
C28 C 0.73005(18) -0.2148(3) 0.7154(3) 0.0436(12) Uani 1 1 d .
C29 C 0.68462(19) -0.2226(3) 0.6839(3) 0.0466(13) Uani 1 1 d .
H29 H 0.6719 -0.2673 0.6827 0.056 Uiso 1 1 calc R
C30 C 0.65820(19) -0.1613(3) 0.6539(3) 0.0491(14) Uani 1 1 d .
C31 C 0.67749(19) -0.0951(3) 0.6551(3) 0.0486(14) Uani 1 1 d .
H31 H 0.6598 -0.0551 0.6349 0.058 Uiso 1 1 calc R
C32 C 0.74017(18) 0.2220(3) 0.7514(3) 0.0441(12) Uani 1 1 d .
C33 C 0.6311(2) 0.1404(4) 0.4057(3) 0.0645(17) Uani 1 1 d DU
C34 C 0.5527(3) 0.1653(7) 0.3250(6) 0.104(3) Uani 1 1 d DU
H34A H 0.5361 0.1929 0.2851 0.157 Uiso 1 1 calc R
H34B H 0.5461 0.1819 0.3587 0.157 Uiso 1 1 calc R
H34C H 0.5452 0.1150 0.3161 0.157 Uiso 1 1 calc R
C35 C 0.6129(4) 0.2250(6) 0.3131(5) 0.092(3) Uani 1 1 d DU
H35A H 0.5876 0.2443 0.2752 0.139 Uiso 1 1 calc R
H35B H 0.6312 0.2005 0.2987 0.139 Uiso 1 1 calc R
H35C H 0.6291 0.2638 0.3425 0.139 Uiso 1 1 calc R
C36 C 0.6379(3) -0.0989(6) 0.4927(7) 0.113(3) Uani 1 1 d DU
C37 C 0.5986(5) -0.2147(11) 0.4695(10) 0.154(5) Uani 1 1 d DU
H37A H 0.6029 -0.2658 0.4673 0.231 Uiso 1 1 calc R
H37B H 0.5764 -0.1979 0.4270 0.231 Uiso 1 1 calc R
H37C H 0.5894 -0.2056 0.5022 0.231 Uiso 1 1 calc R
C38 C 0.6828(5) -0.2080(12) 0.5132(10) 0.165(5) Uani 1 1 d DU
H38A H 0.7034 -0.1704 0.5190 0.248 Uiso 1 1 calc R
H38B H 0.6825 -0.2432 0.4823 0.248 Uiso 1 1 calc R
H38C H 0.6912 -0.2310 0.5551 0.248 Uiso 1 1 calc R
C39 C 0.7236(2) 0.0260(4) 0.7945(4) 0.075(2) Uani 1 1 d DU
C40 C 0.6990(3) -0.0817(6) 0.8317(6) 0.095(3) Uani 1 1 d DU
H40A H 0.7110 -0.1228 0.8604 0.143 Uiso 1 1 calc R
H40B H 0.6801 -0.0980 0.7872 0.143 Uiso 1 1 calc R
H40C H 0.6824 -0.0527 0.8465 0.143 Uiso 1 1 calc R
C41 C 0.7802(3) -0.0581(6) 0.8708(5) 0.088(3) Uani 1 1 d DU
H41A H 0.7833 -0.1019 0.8952 0.132 Uiso 1 1 calc R
H41B H 0.7959 -0.0197 0.9012 0.132 Uiso 1 1 calc R
H41C H 0.7920 -0.0653 0.8411 0.132 Uiso 1 1 calc R
C42 C 0.9513(5) 0.9410(8) 0.9052(6) 0.131(4) Uani 1 1 d DU
H42 H 0.9412 0.9851 0.9124 0.157 Uiso 1 1 calc R
C43 C 0.9948(5) 0.9369(9) 0.9193(6) 0.143(4) Uani 1 1 d DU
H43 H 1.0133 0.9769 0.9353 0.171 Uiso 1 1 calc R
C44 C 1.0101(6) 0.8712(8) 0.9087(6) 0.139(4) Uani 1 1 d DU
H44 H 1.0389 0.8652 0.9173 0.167 Uiso 1 1 calc R
C45 C 0.9797(5) 0.8151(10) 0.8846(6) 0.144(4) Uani 1 1 d DU
H45 H 0.9897 0.7711 0.8773 0.173 Uiso 1 1 calc R
C46 C 0.9361(5) 0.8178(8) 0.8703(6) 0.127(4) Uani 1 1 d DU
H46 H 0.9176 0.7779 0.8543 0.152 Uiso 1 1 calc R
C47 C 0.9218(5) 0.8839(7) 0.8812(6) 0.124(4) Uani 1 1 d DU
C48 C 0.8752(5) 0.8897(11) 0.8672(9) 0.144(5) Uani 1 1 d DU
H48A H 0.8696 0.9380 0.8767 0.217 Uiso 1 1 calc R
H48B H 0.8701 0.8560 0.8946 0.217 Uiso 1 1 calc R
H48C H 0.8559 0.8789 0.8213 0.217 Uiso 1 1 calc R
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'
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'
Cd Cd 0.1185 4.6533 '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
O1B Cd1 O2A 30.9(10) . .
O1B Cd1 O6 100.4(11) . .
O2A Cd1 O6 102.3(2) . .
O1B Cd1 O4 120.7(10) . .
O2A Cd1 O4 90.1(2) . .
O6 Cd1 O4 82.66(16) . .
O1B Cd1 O10 113.1(11) . .
O2A Cd1 O10 107.9(2) . .
O6 Cd1 O10 146.33(14) . .
O4 Cd1 O10 82.82(17) . .
O1B Cd1 O12 94.2(10) . .
O2A Cd1 O12 125.1(2) . .
O6 Cd1 O12 79.63(16) . .
O4 Cd1 O12 143.18(15) . .
O10 Cd1 O12 94.49(18) . .
O1B Cd1 O1A 32.6(10) . .
O2A Cd1 O1A 54.1(2) . .
O6 Cd1 O1A 125.39(17) . .
O4 Cd1 O1A 136.05(17) . .
O10 Cd1 O1A 85.21(18) . .
O12 Cd1 O1A 79.75(17) . .
O1B Cd1 O2B 52.7(14) . .
O2A Cd1 O2B 28.5(9) . .
O6 Cd1 O2B 124.1(9) . .
O4 Cd1 O2B 76.6(9) . .
O10 Cd1 O2B 81.3(10) . .
O12 Cd1 O2B 139.5(9) . .
O1A Cd1 O2B 59.8(9) . .
O1B Cd1 O9 161.5(10) . .
O2A Cd1 O9 154.5(2) . .
O6 Cd1 O9 93.93(13) . .
O4 Cd1 O9 72.46(15) . .
O10 Cd1 O9 52.67(13) . .
O12 Cd1 O9 76.84(14) . .
O1A Cd1 O9 128.95(17) . .
O2B Cd1 O9 126.5(10) . .
O1B Cd1 C1 18.4(11) . .
O2A Cd1 C1 26.2(3) . .
O6 Cd1 C1 117.00(19) . .
O4 Cd1 C1 112.6(3) . .
O10 Cd1 C1 96.62(19) . .
O12 Cd1 C1 104.2(2) . .
O1A Cd1 C1 28.0(3) . .
O2B Cd1 C1 37.7(9) . .
O9 Cd1 C1 148.90(19) . .
O3 Cd2 O14 102.3(2) . .
O3 Cd2 O13 84.58(17) . .
O14 Cd2 O13 99.4(2) . .
O3 Cd2 O8 161.00(17) . .
O14 Cd2 O8 90.9(2) . .
O13 Cd2 O8 79.83(18) . .
O3 Cd2 O5 86.38(17) . .
O14 Cd2 O5 165.7(2) . .
O13 Cd2 O5 92.71(17) . .
O8 Cd2 O5 83.58(18) . .
O3 Cd2 O9 110.02(15) . .
O14 Cd2 O9 94.6(2) . .
O13 Cd2 O9 157.19(18) . .
O8 Cd2 O9 81.99(17) . .
O5 Cd2 O9 71.59(14) . .
O3 Cd2 Cd3 121.88(12) . .
O14 Cd2 Cd3 124.60(18) . .
O13 Cd2 Cd3 115.22(15) . .
O8 Cd2 Cd3 57.30(15) . .
O5 Cd2 Cd3 41.87(12) . .
O9 Cd2 Cd3 42.31(10) . .
O7 Cd3 O15 103.5(2) . .
O7 Cd3 O11 104.5(2) . .
O15 Cd3 O11 107.2(2) . .
O7 Cd3 O5 86.6(2) . .
O15 Cd3 O5 159.38(19) . .
O11 Cd3 O5 87.04(18) . .
O7 Cd3 O9 117.9(2) . .
O15 Cd3 O9 86.51(19) . .
O11 Cd3 O9 131.01(15) . .
O5 Cd3 O9 72.87(15) . .
O7 Cd3 O12 159.1(2) . .
O15 Cd3 O12 88.35(18) . .
O11 Cd3 O12 55.12(15) . .
O5 Cd3 O12 87.85(15) . .
O9 Cd3 O12 79.37(14) . .
O7 Cd3 C32 131.5(2) . .
O15 Cd3 C32 100.2(2) . .
O11 Cd3 C32 27.43(17) . .
O5 Cd3 C32 85.48(17) . .
O9 Cd3 C32 105.04(16) . .
O12 Cd3 C32 27.78(17) . .
O7 Cd3 Cd2 82.79(18) . .
O15 Cd3 Cd2 120.02(16) . .
O11 Cd3 Cd2 129.18(15) . .
O5 Cd3 Cd2 42.58(11) . .
O9 Cd3 Cd2 43.20(11) . .
O12 Cd3 Cd2 106.33(11) . .
C32 Cd3 Cd2 119.60(14) . .
C1 O1A O1B 41.5(18) . .
C1 O1A Cd1 85.3(5) . .
O1B O1A Cd1 61.3(17) . .
C1 O1B O2A 68(3) . .
C1 O1B O1A 65(3) . .
O2A O1B O1A 118(3) . .
C1 O1B Cd1 114(3) . .
O2A O1B Cd1 77.7(19) . .
O1A O1B Cd1 86(2) . .
O2B O2A O1B 124(3) . .
O2B O2A C1 89.7(19) . .
O1B O2A C1 46(2) . .
O2B O2A Cd1 88(2) . .
O1B O2A Cd1 71(2) . .
C1 O2A Cd1 98.0(5) . .
O2A O2B C1 45.3(14) . .
O2A O2B Cd1 63.8(18) . .
C1 O2B Cd1 77.2(15) . .
C9 O3 Cd2 113.0(4) . .
C9 O4 Cd1 123.1(4) . .
C16 O5 Cd3 129.1(4) . .
C16 O5 Cd2 119.4(4) . .
Cd3 O5 Cd2 95.55(15) . .
C16 O6 Cd1 123.4(4) . .
C17 O7 Cd3 113.6(5) . .
C17 O8 Cd2 131.0(5) . .
C25 O9 Cd3 131.9(4) . .
C25 O9 Cd2 131.7(4) . .
Cd3 O9 Cd2 94.49(14) . .
C25 O9 Cd1 84.4(3) . .
Cd3 O9 Cd1 95.82(14) . .
Cd2 O9 Cd1 106.58(16) . .
C25 O10 Cd1 100.8(4) . .
C32 O11 Cd3 96.4(4) . .
C32 O12 Cd1 133.6(4) . .
C32 O12 Cd3 85.1(3) . .
Cd1 O12 Cd3 99.25(16) . .
C33 O13 Cd2 117.2(4) . .
C36 O14 Cd2 123.1(7) . .
C39 O15 Cd3 113.4(5) . .
C8 N1 C14 118.4(6) . 2_756
C24 N2 C30 117.8(6) . .
C33 N3 C34 121.4(7) . .
C33 N3 C35 119.2(7) . .
C34 N3 C35 119.2(8) . .
C37 N4 C36 116.0(12) . .
C37 N4 C38 127.6(15) . .
C36 N4 C38 115.4(13) . .
C39 N5 C40 118.9(8) . .
C39 N5 C41 117.0(7) . .
C40 N5 C41 124.1(8) . .
O1B C1 O2A 66(2) . .
O1B C1 O1A 73(3) . .
O2A C1 O1A 122.4(7) . .
O1B C1 C2 132(3) . .
O2A C1 C2 120.4(9) . .
O1A C1 C2 117.0(8) . .
O1B C1 O2B 103(3) . .
O2A C1 O2B 45.0(14) . .
O1A C1 O2B 113.7(15) . .
C2 C1 O2B 112.5(15) . .
O1B C1 Cd1 48(3) . .
O2A C1 Cd1 55.8(4) . .
O1A C1 Cd1 66.7(4) . .
C2 C1 Cd1 176.2(7) . .
O2B C1 Cd1 65.1(14) . .
C3 C2 C7 119.6(7) . .
C3 C2 C1 122.3(8) . .
C7 C2 C1 118.1(8) . .
C2 C3 C4 121.2(8) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 118.7(8) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C6 C5 C4 119.6(7) . .
C6 C5 C8 121.7(7) . .
C4 C5 C8 118.5(7) . .
C7 C6 C5 120.1(8) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 120.6(8) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
N1 C8 C5 121.1(7) . .
O4 C9 O3 123.3(6) . .
O4 C9 C10 120.7(5) . .
O3 C9 C10 116.0(6) . .
C11 C10 C15 119.3(5) . .
C11 C10 C9 120.7(5) . .
C15 C10 C9 119.9(5) . .
C12 C11 C10 120.5(5) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 119.9(5) . .
C11 C12 C16 120.2(5) . 7_656
C13 C12 C16 119.8(5) . 7_656
C14 C13 C12 119.9(6) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 120.4(5) . .
C13 C14 N1 123.6(6) . 2_756
C15 C14 N1 115.9(6) . 2_756
C14 C15 C10 119.9(6) . .
C14 C15 H15 120.1 . .
C10 C15 H15 120.1 . .
O6 C16 O5 125.3(5) . .
O6 C16 C12 118.5(5) . 7_656
O5 C16 C12 116.1(5) . 7_656
O7 C17 O8 121.6(6) . .
O7 C17 C18 117.9(7) . .
O8 C17 C18 120.4(7) . .
C19 C18 C23 118.7(6) . .
C19 C18 C17 121.1(7) . .
C23 C18 C17 120.2(7) . .
C18 C19 C20 120.1(8) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.8(8) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C22 C21 C20 118.6(6) . .
C22 C21 C24 121.5(7) . 5_656
C20 C21 C24 119.7(7) . 5_656
C23 C22 C21 120.1(8) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C18 121.7(8) . .
C22 C23 H23 119.1 . .
C18 C23 H23 119.1 . .
N2 C24 C21 121.4(7) . 5_656
O10 C25 O9 121.8(6) . .
O10 C25 C26 121.1(5) . .
O9 C25 C26 116.9(5) . .
C31 C26 C27 119.8(5) . .
C31 C26 C25 121.1(5) . .
C27 C26 C25 119.1(5) . .
C26 C27 C28 119.4(5) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C29 C28 C27 120.9(5) . .
C29 C28 C32 121.1(5) . 4_646
C27 C28 C32 118.0(5) . 4_646
C28 C29 C30 118.7(6) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
C31 C30 N2 121.3(5) . .
C31 C30 C29 120.2(5) . .
N2 C30 C29 118.5(5) . .
C26 C31 C30 121.0(6) . .
C26 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
O11 C32 O12 123.0(5) . .
O11 C32 C28 117.6(5) . 4_656
O12 C32 C28 119.4(5) . 4_656
O11 C32 Cd3 56.2(3) . .
O12 C32 Cd3 67.2(3) . .
C28 C32 Cd3 171.7(4) 4_656 .
O13 C33 N3 121.7(6) . .
N3 C34 H34A 109.5 . .
N3 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N3 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N3 C35 H35A 109.5 . .
N3 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N3 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O14 C36 N4 120.2(10) . .
N4 C37 H37A 109.5 . .
N4 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N4 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N4 C38 H38A 109.5 . .
N4 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N4 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O15 C39 N5 123.2(7) . .
N5 C40 H40A 109.5 . .
N5 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N5 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N5 C41 H41A 109.5 . .
N5 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N5 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C47 C42 C43 124.4(17) . .
C47 C42 H42 117.8 . .
C43 C42 H42 117.8 . .
C42 C43 C44 118.1(18) . .
C42 C43 H43 121.0 . .
C44 C43 H43 121.0 . .
C45 C44 C43 116.1(19) . .
C45 C44 H44 121.9 . .
C43 C44 H44 121.9 . .
C44 C45 C46 126.8(19) . .
C44 C45 H45 116.6 . .
C46 C45 H45 116.6 . .
C47 C46 C45 115.8(16) . .
C47 C46 H46 122.1 . .
C45 C46 H46 122.1 . .
C46 C47 C42 118.7(15) . .
C46 C47 C48 118.0(13) . .
C42 C47 C48 123.2(14) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1B 2.19(4) .
Cd1 O2A 2.261(6) .
Cd1 O6 2.300(4) .
Cd1 O4 2.306(5) .
Cd1 O10 2.309(4) .
Cd1 O12 2.334(5) .
Cd1 O1A 2.495(6) .
Cd1 O2B 2.52(4) .
Cd1 O9 2.627(4) .
Cd1 C1 2.706(7) .
Cd2 O3 2.217(5) .
Cd2 O14 2.218(6) .
Cd2 O13 2.288(5) .
Cd2 O8 2.303(5) .
Cd2 O5 2.350(5) .
Cd2 O9 2.373(4) .
Cd2 Cd3 3.4568(10) .
Cd3 O7 2.170(5) .
Cd3 O15 2.231(6) .
Cd3 O11 2.262(5) .
Cd3 O5 2.318(5) .
Cd3 O9 2.334(4) .
Cd3 O12 2.503(4) .
Cd3 C32 2.706(6) .
O1A C1 1.273(12) .
O1A O1B 1.35(4) .
O1B C1 0.93(4) .
O1B O2A 1.19(4) .
O2A O2B 1.20(4) .
O2A C1 1.207(12) .
O2B C1 1.70(4) .
O3 C9 1.285(8) .
O4 C9 1.257(8) .
O5 C16 1.280(7) .
O6 C16 1.252(7) .
O7 C17 1.254(10) .
O8 C17 1.256(10) .
O9 C25 1.295(7) .
O10 C25 1.231(7) .
O11 C32 1.254(7) .
O12 C32 1.266(8) .
O13 C33 1.237(5) .
O14 C36 1.255(5) .
O15 C39 1.246(5) .
N1 C8 1.295(10) .
N1 C14 1.421(7) 2_756
N2 C24 1.294(10) .
N2 C30 1.410(8) .
N3 C33 1.414(5) .
N3 C34 1.445(5) .
N3 C35 1.445(5) .
N4 C37 1.447(5) .
N4 C36 1.449(5) .
N4 C38 1.453(5) .
N5 C39 1.431(5) .
N5 C40 1.442(5) .
N5 C41 1.452(5) .
C1 C2 1.515(9) .
C2 C3 1.366(13) .
C2 C7 1.387(12) .
C3 C4 1.404(11) .
C3 H3 0.9300 .
C4 C5 1.398(12) .
C4 H4 0.9300 .
C5 C6 1.393(11) .
C5 C8 1.471(9) .
C6 C7 1.377(10) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C10 1.490(9) .
C10 C11 1.389(8) .
C10 C15 1.402(8) .
C11 C12 1.388(8) .
C11 H11 0.9300 .
C12 C13 1.399(8) .
C12 C16 1.505(8) 7_656
C13 C14 1.378(9) .
C13 H13 0.9300 .
C14 C15 1.396(9) .
C14 N1 1.421(7) 2_756
C15 H15 0.9300 .
C16 C12 1.506(8) 7_656
C17 C18 1.491(8) .
C18 C19 1.353(12) .
C18 C23 1.377(12) .
C19 C20 1.391(11) .
C19 H19 0.9300 .
C20 C21 1.376(11) .
C20 H20 0.9300 .
C21 C22 1.369(12) .
C21 C24 1.484(8) 5_656
C22 C23 1.363(11) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C21 1.485(8) 5_656
C25 C26 1.492(8) .
C26 C31 1.378(8) .
C26 C27 1.403(8) .
C27 C28 1.404(8) .
C27 H27 0.9300 .
C28 C29 1.393(8) .
C28 C32 1.502(8) 4_646
C29 C30 1.412(8) .
C29 H29 0.9300 .
C30 C31 1.388(9) .
C31 H31 0.9300 .
C32 C28 1.502(8) 4_656
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 C47 1.388(5) .
C42 C43 1.391(5) .
C42 H42 0.9300 .
C43 C44 1.392(5) .
C43 H43 0.9300 .
C44 C45 1.390(5) .
C44 H44 0.9300 .
C45 C46 1.392(5) .
C45 H45 0.9300 .
C46 C47 1.385(5) .
C46 H46 0.9300 .
C47 C48 1.496(5) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
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 0.250 0.243 1939 332 ' '
2 -0.004 -0.250 0.746 1939 332 ' '
