#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:14:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180418 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208775.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_7208775
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, C3 H6 N O, 10(H2 O)'
_chemical_formula_sum            'C44 H60 Cd3 N6 O26'
_chemical_formula_weight         1426.18
_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                90.00
_cell_angle_beta                 116.429(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.0339(10)
_cell_length_b                   18.7606(4)
_cell_length_c                   22.3666(7)
_cell_measurement_reflns_used    6470
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9982
_cell_measurement_theta_min      3.0450
_cell_volume                     12788.4(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28140
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76467
_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    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0608
_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)+(0.0916P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                7084
_reflns_number_total             11248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25913c.txt
_cod_data_source_block           UCY-3
_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_cell_volume        12788.4(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7208775
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.287696(15) 0.12421(3) 0.70115(3) 0.03657(17) Uani 1 1 d . . .
Cd2 Cd 0.175216(17) 0.06246(3) 0.54820(3) 0.04184(18) Uani 1 1 d . . .
Cd3 Cd 0.175462(16) 0.14297(3) 0.68842(3) 0.04036(18) Uani 1 1 d . . .
O1 O 0.3570(3) 0.1433(6) 0.7207(5) 0.073(3) Uani 0.70 1 d P . .
O1A O 0.3650(6) 0.0703(10) 0.7371(10) 0.061(5) Uani 0.30 1 d P . .
O2 O 0.3503(2) 0.1321(4) 0.8122(4) 0.057(2) Uani 0.70 1 d P . .
O2A O 0.3540(6) 0.1756(10) 0.7595(11) 0.044(5) Uani 0.30 1 d PU . .
O3 O 0.22049(15) 0.0979(3) 0.5063(2) 0.0472(13) Uani 1 1 d . . .
O4 O 0.27521(16) 0.0638(2) 0.6032(3) 0.0446(13) Uani 1 1 d . . .
O5 O 0.18497(14) 0.1768(2) 0.5949(2) 0.0381(11) Uani 1 1 d . . .
O6 O 0.25387(14) 0.2167(2) 0.6290(2) 0.0374(11) Uani 1 1 d . . .
O7 O 0.1186(2) 0.0609(4) 0.5760(4) 0.105(3) Uani 1 1 d . . .
O8 O 0.1052(2) 0.1583(5) 0.6254(4) 0.101(3) Uani 1 1 d . . .
O9 O 0.21515(14) 0.0511(2) 0.6649(2) 0.0375(12) Uani 1 1 d . . .
O10 O 0.27985(14) 0.0134(2) 0.7396(2) 0.0436(13) Uani 1 1 d . . .
O11 O 0.19772(16) 0.2543(3) 0.7251(3) 0.0503(14) Uani 1 1 d . . .
O12 O 0.25361(15) 0.1803(2) 0.7586(2) 0.0404(12) Uani 1 1 d . . .
O13 O 0.12101(17) 0.1007(3) 0.4483(3) 0.0592(15) Uani 1 1 d . . .
O14 O 0.1697(3) -0.0523(3) 0.5203(4) 0.095(2) Uani 1 1 d D . .
O15 O 0.1819(2) 0.0716(4) 0.7709(3) 0.090(2) Uani 1 1 d . . .
O16 O 0.4529(7) 0.8310(11) 0.8792(12) 0.284(10) Uani 1 1 d DU . .
N1 N 0.4111(2) 0.1556(4) 0.5905(3) 0.0565(19) Uani 1 1 d . . .
N2 N 0.11289(18) -0.1585(3) 0.6215(3) 0.0512(18) Uani 1 1 d . . .
N3 N 0.1009(3) 0.1642(4) 0.3516(3) 0.073(2) Uani 1 1 d U . .
N4 N 0.1885(7) -0.1771(12) 0.5297(11) 0.252(7) Uani 1 1 d DU . .
N5 N 0.2268(5) 0.0081(7) 0.8598(7) 0.144(4) Uani 1 1 d U . .
N6 N 0.4040(5) 0.9002(8) 0.8854(8) 0.171(5) Uani 1 1 d DU . .
C1 C 0.3745(3) 0.1348(5) 0.7755(7) 0.080(4) Uani 1 1 d . A .
C3 C 0.4491(4) 0.1377(6) 0.7895(6) 0.053(3) Uani 0.70 1 d PU A 1
H3 H 0.4373 0.1301 0.7437 0.064 Uiso 0.70 1 calc PR A 1
C3A C 0.4568(8) 0.0824(14) 0.8023(11) 0.038(6) Uani 0.30 1 d PU A 2
H3A H 0.4469 0.0414 0.7765 0.045 Uiso 0.30 1 calc PR A 2
C2 C 0.4239(3) 0.1406(5) 0.8156(5) 0.072(3) Uani 1 1 d . . .
C4 C 0.4946(4) 0.1453(7) 0.8257(7) 0.040(3) Uani 0.60 1 d PU A 1
H4 H 0.5116 0.1412 0.8028 0.047 Uiso 0.60 1 calc PR A 1
C4A C 0.5042(8) 0.1048(14) 0.8374(12) 0.069(7) Uani 0.40 1 d PU A 2
H4A H 0.5255 0.0861 0.8264 0.083 Uiso 0.40 1 calc PR A 2
C5 C 0.5144(3) 0.1577(5) 0.8894(6) 0.080(3) Uani 1 1 d . . .
C6 C 0.4867(3) 0.1595(6) 0.9257(6) 0.051(3) Uani 0.70 1 d P A 1
H6 H 0.4997 0.1638 0.9720 0.061 Uiso 0.70 1 calc PR A 1
C6A C 0.4889(9) 0.2152(18) 0.8730(16) 0.080(11) Uani 0.30 1 d P A 2
H6A H 0.4996 0.2612 0.8851 0.097 Uiso 0.30 1 calc PR A 2
C8 C 0.4378(3) 0.1680(7) 0.5726(7) 0.109(5) Uani 1 1 d D . .
C7 C 0.4416(4) 0.1547(6) 0.8903(6) 0.054(3) Uani 0.70 1 d P A 1
H7 H 0.4232 0.1598 0.9107 0.064 Uiso 0.70 1 calc PR A 1
C7A C 0.4436(9) 0.1991(16) 0.8352(14) 0.057(7) Uani 0.30 1 d PU A 2
H7A H 0.4253 0.2388 0.8229 0.069 Uiso 0.30 1 calc PR A 2
C9 C 0.2605(2) 0.0970(4) 0.5479(4) 0.0407(18) Uani 1 1 d . . .
C10 C 0.2913(2) 0.1371(4) 0.5297(3) 0.0367(17) Uani 1 1 d . . .
C11 C 0.2749(2) 0.1848(3) 0.4768(3) 0.0333(16) Uani 1 1 d . . .
H11 H 0.2448 0.1899 0.4515 0.040 Uiso 1 1 calc R . .
C12 C 0.3038(2) 0.2253(3) 0.4614(3) 0.0348(17) Uani 1 1 d . . .
C13 C 0.3493(2) 0.2158(4) 0.4982(3) 0.0422(18) Uani 1 1 d . . .
H13 H 0.3685 0.2418 0.4874 0.051 Uiso 1 1 calc R . .
C14 C 0.3659(2) 0.1665(4) 0.5519(3) 0.0370(17) Uani 1 1 d . . .
C15 C 0.3369(2) 0.1294(4) 0.5675(4) 0.0402(18) Uani 1 1 d . . .
H15 H 0.3477 0.0985 0.6039 0.048 Uiso 1 1 calc R . .
C16 C 0.2135(2) 0.2194(4) 0.5918(3) 0.0369(17) Uani 1 1 d . . .
C17 C 0.0945(3) 0.1106(7) 0.5811(6) 0.077(3) Uani 1 1 d . . .
C18 C 0.0475(3) 0.1125(6) 0.5267(5) 0.075(3) Uani 1 1 d . . .
C19 C 0.0329(3) 0.0650(6) 0.4759(6) 0.080(3) Uani 1 1 d . . .
H19 H 0.0524 0.0311 0.4745 0.096 Uiso 1 1 calc R . .
C20 C -0.0109(3) 0.0644(5) 0.4244(5) 0.072(3) Uani 1 1 d . . .
H20 H -0.0200 0.0312 0.3900 0.086 Uiso 1 1 calc R . .
C21 C -0.0394(2) 0.1151(4) 0.4275(4) 0.054(2) Uani 1 1 d . . .
C22 C -0.0241(3) 0.1628(5) 0.4790(5) 0.084(3) Uani 1 1 d . . .
H22 H -0.0433 0.1964 0.4818 0.101 Uiso 1 1 calc R . .
C23 C 0.0194(3) 0.1626(6) 0.5276(5) 0.089(3) Uani 1 1 d . . .
H23 H 0.0291 0.1973 0.5607 0.106 Uiso 1 1 calc R . .
C24 C 0.0861(2) -0.1132(4) 0.6230(5) 0.057(2) Uani 1 1 d D . .
C25 C 0.2403(2) 0.0020(4) 0.7032(3) 0.0416(18) Uani 1 1 d . . .
C26 C 0.2213(2) -0.0691(3) 0.7016(3) 0.0378(18) Uani 1 1 d . . .
C27 C 0.2478(2) -0.1270(4) 0.7278(3) 0.0356(17) Uani 1 1 d . . .
H27 H 0.2779 -0.1203 0.7507 0.043 Uiso 1 1 calc R . .
C28 C 0.2311(2) -0.1952(4) 0.7214(3) 0.0369(17) Uani 1 1 d . . .
C29 C 0.1862(2) -0.2055(4) 0.6876(3) 0.0423(19) Uani 1 1 d . . .
H29 H 0.1746 -0.2513 0.6822 0.051 Uiso 1 1 calc R . .
C30 C 0.1584(2) -0.1469(4) 0.6618(4) 0.0437(19) Uani 1 1 d . . .
C31 C 0.1766(2) -0.0788(4) 0.6689(4) 0.0410(19) Uani 1 1 d . . .
H31 H 0.1582 -0.0396 0.6513 0.049 Uiso 1 1 calc R . .
C32 C 0.2379(2) 0.2433(4) 0.7529(3) 0.0389(18) Uani 1 1 d . . .
C33 C 0.1301(3) 0.1378(5) 0.4098(4) 0.060(2) Uani 1 1 d U . .
C34 C 0.0534(4) 0.1527(7) 0.3256(6) 0.116(4) Uani 1 1 d U . .
H34A H 0.0384 0.1763 0.2833 0.174 Uiso 1 1 calc R . .
H34B H 0.0437 0.1718 0.3565 0.174 Uiso 1 1 calc R . .
H34C H 0.0473 0.1025 0.3200 0.174 Uiso 1 1 calc R . .
C35 C 0.1140(4) 0.2083(6) 0.3094(5) 0.095(3) Uani 1 1 d U . .
H35A H 0.0884 0.2225 0.2701 0.143 Uiso 1 1 calc R . .
H35B H 0.1331 0.1814 0.2967 0.143 Uiso 1 1 calc R . .
H35C H 0.1291 0.2499 0.3338 0.143 Uiso 1 1 calc R . .
C36 C 0.1969(7) -0.1014(10) 0.5436(12) 0.246(8) Uani 1 1 d DU . .
C37 C 0.1422(7) -0.1958(12) 0.5002(11) 0.238(7) Uani 1 1 d DU . .
H37A H 0.1391 -0.2467 0.4955 0.357 Uiso 1 1 calc R . .
H37B H 0.1273 -0.1740 0.4570 0.357 Uiso 1 1 calc R . .
H37C H 0.1296 -0.1793 0.5285 0.357 Uiso 1 1 calc R . .
C38 C 0.2292(8) -0.2180(12) 0.5589(12) 0.263(8) Uani 1 1 d DU . .
H38A H 0.2536 -0.1861 0.5795 0.394 Uiso 1 1 calc R . .
H38B H 0.2322 -0.2447 0.5245 0.394 Uiso 1 1 calc R . .
H38C H 0.2286 -0.2502 0.5918 0.394 Uiso 1 1 calc R . .
C39 C 0.2149(5) 0.0673(8) 0.8191(8) 0.116(4) Uani 1 1 d U . .
C40 C 0.1949(6) -0.0546(8) 0.8450(8) 0.154(5) Uani 1 1 d U . .
H40A H 0.2086 -0.0916 0.8773 0.231 Uiso 1 1 calc R . .
H40B H 0.1874 -0.0727 0.8011 0.231 Uiso 1 1 calc R . .
H40C H 0.1688 -0.0387 0.8473 0.231 Uiso 1 1 calc R . .
C41 C 0.2709(6) -0.0176(9) 0.8985(9) 0.170(5) Uani 1 1 d U . .
H41A H 0.2701 -0.0608 0.9209 0.255 Uiso 1 1 calc R . .
H41B H 0.2877 0.0176 0.9309 0.255 Uiso 1 1 calc R . .
H41C H 0.2842 -0.0268 0.8694 0.255 Uiso 1 1 calc R . .
C42 C 0.4176(7) 0.8276(9) 0.8836(10) 0.211(9) Uani 1 1 d DU . .
C43 C 0.3616(5) 0.9132(10) 0.8835(8) 0.177(6) Uani 1 1 d DU . .
H43A H 0.3567 0.9636 0.8832 0.265 Uiso 1 1 calc R . .
H43B H 0.3608 0.8923 0.9221 0.265 Uiso 1 1 calc R . .
H43C H 0.3391 0.8922 0.8439 0.265 Uiso 1 1 calc R . .
C44 C 0.4341(8) 0.9602(11) 0.9100(13) 0.353(18) Uani 1 1 d DU . .
H44A H 0.4178 1.0028 0.9077 0.529 Uiso 1 1 calc R . .
H44B H 0.4493 0.9659 0.8830 0.529 Uiso 1 1 calc R . .
H44C H 0.4549 0.9516 0.9555 0.529 Uiso 1 1 calc R . .
H8 H 0.430(9) 0.178(15) 0.527(4) 0.423 Uiso 1 1 d D . .
H24 H 0.060(5) -0.117(15) 0.628(15) 0.423 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 O2A 28.3(5) . .
O1 Cd1 O6 99.9(3) . .
O2A Cd1 O6 98.2(5) . .
O1 Cd1 O10 111.1(3) . .
O2A Cd1 O10 114.8(5) . .
O6 Cd1 O10 146.67(16) . .
O1 Cd1 O4 89.8(3) . .
O2A Cd1 O4 117.9(5) . .
O6 Cd1 O4 83.26(16) . .
O10 Cd1 O4 84.78(17) . .
O1 Cd1 O12 124.2(3) . .
O2A Cd1 O12 95.9(5) . .
O6 Cd1 O12 80.20(17) . .
O10 Cd1 O12 91.87(17) . .
O4 Cd1 O12 144.14(16) . .
O1 Cd1 O2 54.9(3) . .
O2A Cd1 O2 36.4(6) . .
O6 Cd1 O2 127.1(2) . .
O10 Cd1 O2 82.5(2) . .
O4 Cd1 O2 133.9(2) . .
O12 Cd1 O2 80.5(2) . .
O1 Cd1 O1A 33.1(5) . .
O2A Cd1 O1A 51.1(6) . .
O6 Cd1 O1A 129.4(5) . .
O10 Cd1 O1A 78.6(5) . .
O4 Cd1 O1A 80.6(5) . .
O12 Cd1 O1A 133.7(5) . .
O2 Cd1 O1A 53.5(5) . .
O1 Cd1 O9 156.2(3) . .
O2A Cd1 O9 164.7(5) . .
O6 Cd1 O9 93.99(14) . .
O10 Cd1 O9 52.71(14) . .
O4 Cd1 O9 72.65(16) . .
O12 Cd1 O9 77.00(15) . .
O2 Cd1 O9 128.2(2) . .
O1A Cd1 O9 125.4(5) . .
O1 Cd1 C1 24.0(4) . .
O2A Cd1 C1 21.0(5) . .
O6 Cd1 C1 116.7(2) . .
O10 Cd1 C1 96.6(2) . .
O4 Cd1 C1 108.0(3) . .
O12 Cd1 C1 107.9(3) . .
O2 Cd1 C1 31.3(3) . .
O1A Cd1 C1 31.6(5) . .
O9 Cd1 C1 149.3(2) . .
O14 Cd2 O3 99.1(3) . .
O14 Cd2 O7 95.1(3) . .
O3 Cd2 O7 161.2(2) . .
O14 Cd2 O13 95.7(2) . .
O3 Cd2 O13 84.48(19) . .
O7 Cd2 O13 81.8(2) . .
O14 Cd2 O5 170.9(2) . .
O3 Cd2 O5 85.82(18) . .
O7 Cd2 O5 81.9(3) . .
O13 Cd2 O5 92.34(18) . .
O14 Cd2 O9 99.1(2) . .
O3 Cd2 O9 109.08(16) . .
O7 Cd2 O9 80.6(2) . .
O13 Cd2 O9 157.93(19) . .
O5 Cd2 O9 72.04(15) . .
O14 Cd2 Cd3 129.7(2) . .
O3 Cd2 Cd3 121.62(13) . .
O7 Cd2 Cd3 54.6(2) . .
O13 Cd2 Cd3 114.91(15) . .
O5 Cd2 Cd3 42.06(12) . .
O9 Cd2 Cd3 43.23(11) . .
O8 Cd3 O15 106.9(3) . .
O8 Cd3 O11 102.0(3) . .
O15 Cd3 O11 111.5(2) . .
O8 Cd3 O5 86.3(2) . .
O15 Cd3 O5 155.2(2) . .
O11 Cd3 O5 85.21(18) . .
O8 Cd3 O9 121.1(3) . .
O15 Cd3 O9 83.8(2) . .
O11 Cd3 O9 128.25(17) . .
O5 Cd3 O9 71.48(15) . .
O8 Cd3 O12 156.3(3) . .
O15 Cd3 O12 87.9(2) . .
O11 Cd3 O12 54.68(16) . .
O5 Cd3 O12 87.38(15) . .
O9 Cd3 O12 78.11(15) . .
O8 Cd3 C32 128.5(3) . .
O15 Cd3 C32 102.3(2) . .
O11 Cd3 C32 26.84(19) . .
O5 Cd3 C32 84.28(19) . .
O9 Cd3 C32 103.35(19) . .
O12 Cd3 C32 27.92(18) . .
O8 Cd3 Cd2 85.0(3) . .
O15 Cd3 Cd2 116.7(2) . .
O11 Cd3 Cd2 126.71(14) . .
O5 Cd3 Cd2 42.09(11) . .
O9 Cd3 Cd2 42.49(11) . .
O12 Cd3 Cd2 105.18(11) . .
C32 Cd3 Cd2 117.77(15) . .
O2A O1 C1 53.2(12) . .
O2A O1 O1A 113.8(16) . .
C1 O1 O1A 68.1(11) . .
O2A O1 Cd1 77.4(11) . .
C1 O1 Cd1 101.3(9) . .
O1A O1 Cd1 87.7(8) . .
O1 O1A C1 45.8(8) . .
O1 O1A Cd1 59.2(7) . .
C1 O1A Cd1 77.5(8) . .
C1 O2 O2A 39.9(8) . .
C1 O2 Cd1 83.1(6) . .
O2A O2 Cd1 64.6(8) . .
C1 O2A O1 64.0(15) . .
C1 O2A O2 65.4(15) . .
O1 O2A O2 113.3(16) . .
C1 O2A Cd1 104.0(14) . .
O1 O2A Cd1 74.2(11) . .
O2 O2A Cd1 79.0(8) . .
C9 O3 Cd2 114.0(5) . .
C9 O4 Cd1 120.2(4) . .
C16 O5 Cd2 120.4(4) . .
C16 O5 Cd3 128.7(4) . .
Cd2 O5 Cd3 95.85(17) . .
C16 O6 Cd1 123.9(4) . .
C17 O7 Cd2 132.1(6) . .
C17 O8 Cd3 105.4(7) . .
C25 O9 Cd2 133.3(5) . .
C25 O9 Cd3 130.0(5) . .
Cd2 O9 Cd3 94.27(15) . .
C25 O9 Cd1 85.0(4) . .
Cd2 O9 Cd1 107.15(17) . .
Cd3 O9 Cd1 95.81(15) . .
C25 O10 Cd1 100.5(4) . .
C32 O11 Cd3 98.4(4) . .
C32 O12 Cd1 130.5(5) . .
C32 O12 Cd3 85.3(4) . .
Cd1 O12 Cd3 100.23(16) . .
C33 O13 Cd2 120.6(5) . .
C36 O14 Cd2 130.0(14) . .
C39 O15 Cd3 120.7(8) . .
C8 N1 C14 124.5(8) . .
C24 N2 C30 118.6(7) . .
C33 N3 C35 122.2(9) . .
C33 N3 C34 122.7(9) . .
C35 N3 C34 115.1(8) . .
C37 N4 C36 114(2) . .
C37 N4 C38 134(2) . .
C36 N4 C38 111.0(16) . .
C39 N5 C41 126.1(13) . .
C39 N5 C40 120.2(13) . .
C41 N5 C40 108.6(13) . .
C42 N6 C43 119.0(15) . .
C42 N6 C44 124.2(19) . .
C43 N6 C44 113.9(19) . .
O2A C1 O1 62.8(13) . .
O2A C1 O2 74.6(16) . .
O1 C1 O2 119.1(10) . .
O2A C1 O1A 120.1(18) . .
O1 C1 O1A 66.1(12) . .
O2 C1 O1A 106.6(10) . .
O2A C1 C2 125.2(14) . .
O1 C1 C2 123.5(13) . .
O2 C1 C2 116.3(11) . .
O1A C1 C2 108.0(11) . .
O2A C1 Cd1 55.0(12) . .
O1 C1 Cd1 54.7(6) . .
O2 C1 Cd1 65.6(5) . .
O1A C1 Cd1 70.9(8) . .
C2 C1 Cd1 178.1(10) . .
C2 C3 C4 122.9(12) . .
C2 C3 H3 118.5 . .
C4 C3 H3 118.5 . .
C4A C3A C2 111.6(19) . .
C4A C3A H3A 124.2 . .
C2 C3A H3A 124.2 . .
C3 C2 C7A 80.2(15) . .
C3 C2 C1 122.5(12) . .
C7A C2 C1 123.2(16) . .
C3 C2 C7 120.4(10) . .
C7A C2 C7 65.0(14) . .
C1 C2 C7 117.0(11) . .
C3 C2 C3A 39.7(10) . .
C7A C2 C3A 109.6(18) . .
C1 C2 C3A 119.9(12) . .
C7 C2 C3A 109.6(10) . .
C5 C4 C3 123.7(13) . .
C5 C4 H4 118.1 . .
C3 C4 H4 118.1 . .
C5 C4A C3A 115(2) . .
C5 C4A H4A 122.3 . .
C3A C4A H4A 122.3 . .
C4 C5 C6A 83.5(18) . .
C4 C5 C4A 34.3(10) . .
C6A C5 C4A 116(2) . .
C4 C5 C8 123.9(12) . 2_656
C6A C5 C8 118.0(15) . 2_656
C4A C5 C8 111.2(13) . 2_656
C4 C5 C6 117.0(10) . .
C6A C5 C6 68.8(16) . .
C4A C5 C6 117.9(13) . .
C8 C5 C6 119.0(10) 2_656 .
C7 C6 C5 119.7(10) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C5 C6A C7A 113(3) . .
C5 C6A H6A 123.4 . .
C7A C6A H6A 123.4 . .
N1 C8 C5 127.0(11) . 2_656
N1 C8 H8 121(10) . .
C5 C8 H8 111(10) 2_656 .
C6 C7 C2 115.9(10) . .
C6 C7 H7 122.0 . .
C2 C7 H7 122.0 . .
C2 C7A C6A 131(3) . .
C2 C7A H7A 114.3 . .
C6A C7A H7A 114.3 . .
O3 C9 O4 123.5(7) . .
O3 C9 C10 116.9(6) . .
O4 C9 C10 119.7(7) . .
C11 C10 C15 119.8(7) . .
C11 C10 C9 119.7(6) . .
C15 C10 C9 120.5(6) . .
C10 C11 C12 119.9(6) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 119.9(6) . .
C11 C12 C16 120.1(6) . 7_556
C13 C12 C16 119.9(6) . 7_556
C12 C13 C14 120.0(7) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 N1 119.0(6) . .
C15 C14 C13 119.0(6) . .
N1 C14 C13 122.0(7) . .
C14 C15 C10 121.4(6) . .
C14 C15 H15 119.3 . .
C10 C15 H15 119.3 . .
O6 C16 O5 124.8(6) . .
O6 C16 C12 119.3(6) . 7_556
O5 C16 C12 115.9(6) . 7_556
O8 C17 O7 127.7(10) . .
O8 C17 C18 116.5(11) . .
O7 C17 C18 115.8(12) . .
C23 C18 C19 118.3(9) . .
C23 C18 C17 120.4(11) . .
C19 C18 C17 121.3(11) . .
C18 C19 C20 123.1(9) . .
C18 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C21 C20 C19 117.4(10) . .
C21 C20 H20 121.3 . .
C19 C20 H20 121.3 . .
C22 C21 C20 118.7(8) . .
C22 C21 C24 122.3(8) . 5_556
C20 C21 C24 118.9(9) . 5_556
C21 C22 C23 122.0(9) . .
C21 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C18 C23 C22 120.4(10) . .
C18 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
N2 C24 C21 120.4(8) . 5_556
N2 C24 H24 133(10) . .
C21 C24 H24 49(10) 5_556 .
O10 C25 O9 121.1(6) . .
O10 C25 C26 120.6(6) . .
O9 C25 C26 118.3(6) . .
C27 C26 C31 119.1(6) . .
C27 C26 C25 120.6(6) . .
C31 C26 C25 120.1(6) . .
C26 C27 C28 122.0(6) . .
C26 C27 H27 119.0 . .
C28 C27 H27 119.0 . .
C27 C28 C29 119.3(6) . .
C27 C28 C32 119.2(6) . 4_546
C29 C28 C32 121.3(6) . 4_546
C28 C29 C30 119.7(7) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C29 C30 C31 119.2(6) . .
C29 C30 N2 119.3(6) . .
C31 C30 N2 121.0(6) . .
C26 C31 C30 120.7(6) . .
C26 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
O11 C32 O12 121.3(6) . .
O11 C32 C28 119.8(7) . 4_556
O12 C32 C28 118.9(6) . 4_556
O11 C32 Cd3 54.7(3) . .
O12 C32 Cd3 66.8(3) . .
C28 C32 Cd3 171.2(5) 4_556 .
O13 C33 N3 125.3(9) . .
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 126(2) . .
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(13) . .
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 . .
O16 C42 N6 106.5(19) . .
N6 C43 H43A 109.5 . .
N6 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N6 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N6 C44 H44A 109.5 . .
N6 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N6 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.227(8) .
Cd1 O2A 2.259(18) .
Cd1 O6 2.299(4) .
Cd1 O10 2.309(4) .
Cd1 O4 2.331(5) .
Cd1 O12 2.331(5) .
Cd1 O2 2.454(8) .
Cd1 O1A 2.590(17) .
Cd1 O9 2.618(4) .
Cd1 C1 2.675(10) .
Cd2 O14 2.226(6) .
Cd2 O3 2.232(5) .
Cd2 O7 2.273(7) .
Cd2 O13 2.289(5) .
Cd2 O5 2.343(5) .
Cd2 O9 2.356(5) .
Cd2 Cd3 3.4776(8) .
Cd3 O8 2.187(7) .
Cd3 O15 2.210(6) .
Cd3 O11 2.248(5) .
Cd3 O5 2.342(5) .
Cd3 O9 2.389(5) .
Cd3 O12 2.512(4) .
Cd3 C32 2.724(7) .
O1 O2A 1.098(19) .
O1 C1 1.110(14) .
O1 O1A 1.41(2) .
O1A C1 1.44(2) .
O2 C1 1.400(15) .
O2 O2A 1.49(2) .
O2A C1 0.989(19) .
O3 C9 1.263(8) .
O4 C9 1.272(8) .
O5 C16 1.285(8) .
O6 C16 1.250(8) .
O7 C17 1.280(13) .
O8 C17 1.263(14) .
O9 C25 1.290(8) .
O10 C25 1.242(8) .
O11 C32 1.243(8) .
O12 C32 1.280(8) .
O13 C33 1.249(10) .
O14 C36 1.244(5) .
O15 C39 1.164(15) .
O16 C42 1.252(5) .
N1 C8 1.166(14) .
N1 C14 1.404(9) .
N2 C24 1.256(10) .
N2 C30 1.419(9) .
N3 C33 1.332(10) .
N3 C35 1.464(12) .
N3 C34 1.470(14) .
N4 C37 1.454(5) .
N4 C36 1.457(5) .
N4 C38 1.461(5) .
N5 C39 1.377(16) .
N5 C41 1.440(18) .
N5 C40 1.534(17) .
N6 C42 1.443(5) .
N6 C43 1.448(5) .
N6 C44 1.454(5) .
C1 C2 1.517(12) .
C3 C2 1.235(15) .
C3 C4 1.399(17) .
C3 H3 0.9300 .
C3A C4A 1.51(3) .
C3A C2 1.68(3) .
C3A H3A 0.9300 .
C2 C7A 1.26(3) .
C2 C7 1.526(15) .
C4 C5 1.298(16) .
C4 H4 0.9300 .
C4A C5 1.45(3) .
C4A H4A 0.9300 .
C5 C6A 1.33(3) .
C5 C8 1.475(13) 2_656
C5 C6 1.496(15) .
C6 C7 1.380(15) .
C6 H6 0.9300 .
C6A C7A 1.42(4) .
C6A H6A 0.9300 .
C8 C5 1.475(13) 2_656
C8 H8 0.95(2) .
C7 H7 0.9300 .
C7A H7A 0.9300 .
C9 C10 1.486(10) .
C10 C11 1.389(9) .
C10 C15 1.406(9) .
C11 C12 1.401(9) .
C11 H11 0.9300 .
C12 C13 1.403(9) .
C12 C16 1.488(9) 7_556
C13 C14 1.419(9) .
C13 H13 0.9300 .
C14 C15 1.374(10) .
C15 H15 0.9300 .
C16 C12 1.488(9) 7_556
C17 C18 1.518(13) .
C18 C23 1.348(14) .
C18 C19 1.353(14) .
C19 C20 1.421(13) .
C19 H19 0.9300 .
C20 C21 1.381(12) .
C20 H20 0.9300 .
C21 C22 1.365(12) .
C21 C24 1.488(10) 5_556
C22 C23 1.392(12) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C21 1.488(10) 5_556
C24 H24 0.95(2) .
C25 C26 1.477(9) .
C26 C27 1.365(9) .
C26 C31 1.376(9) .
C27 C28 1.381(9) .
C27 H27 0.9300 .
C28 C29 1.383(9) .
C28 C32 1.495(9) 4_546
C29 C30 1.397(10) .
C29 H29 0.9300 .
C30 C31 1.398(9) .
C31 H31 0.9300 .
C32 C28 1.495(9) 4_556
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 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 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 -0.006 -0.250 0.244 2138 391 ' '
2 -0.006 0.250 0.744 2138 391 ' '
3 0.033 0.208 0.176 8 2 ' '
4 0.967 0.208 0.324 8 1 ' '
5 0.467 0.292 0.824 8 1 ' '
6 0.533 0.292 0.676 8 2 ' '
7 0.467 0.708 0.324 8 1 ' '
8 0.533 0.708 0.176 8 2 ' '
9 0.033 0.792 0.676 8 2 ' '
10 0.967 0.792 0.824 8 1 ' '
