#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:57:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180162 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105867.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_7105867
loop_
_publ_author_name
'Stephen Loeb'
'Darren Mercer'
'Nicholas Vukotic'
_publ_section_title
;
 Linking [2]rotaxane wheels to create a new type of metal organic rotaxane
 framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              896
_journal_paper_doi               10.1039/c0cc04139d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C104 H134 B2 Cd2 Cl4 F8 N14 O36'
_chemical_formula_weight         2696.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.151(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.006(2)
_cell_length_b                   18.712(2)
_cell_length_c                   19.944(3)
_cell_measurement_temperature    173(2)
_cell_volume                     6204.3(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38654
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.5013
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
The unit cell contains 16 molecules of nitromethane which have been
treated as a diffuse contribution to the overall scattering without
specific atom positions by SQUEEZE/PLATON.

Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The non-coordinating chloride anion is disordered over three positions
which were modelled as 45%, 45% and 10% occupancy and restrained with SIMU
to have comparable thermal parameters. There was also evidence of disorder
at the (H2O)2Cd(mu-Cl)2Cd(H2O)2 core, but this could not be modelled
satisfactorily. As a result, the final structure displays elongated
thermal parameters for these atoms.
;
_refine_diff_density_max         1.912
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.537
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         6488
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.544
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.1195
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3443
_refine_ls_wR_factor_ref         0.3638
_reflns_number_gt                4890
_reflns_number_total             6488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04139D.TXT
_cod_data_source_block           dm72
_cod_original_cell_volume        6204.2(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7105867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.01314(6) 0.06495(6) 0.07245(7) 0.1493(8) Uani 1 1 d . . .
Cl1 Cl 0.06881(14) -0.06648(15) 0.05348(19) 0.1159(13) Uani 1 1 d . . .
O1W O -0.0351(10) 0.1831(7) 0.0924(9) 0.253(8) Uani 1 1 d . . .
H1WA H -0.0755 0.1993 0.0528 0.379 Uiso 1 1 d R . .
H1WB H -0.0589 0.1814 0.1330 0.379 Uiso 1 1 d R . .
O2W O 0.0951(6) 0.0585(8) 0.1835(6) 0.200(6) Uani 1 1 d . . .
H2WA H 0.1510 0.0523 0.1792 0.300 Uiso 1 1 d R . .
H2WB H 0.0785 0.0172 0.2074 0.300 Uiso 1 1 d R . .
O3 O -0.3574(3) 0.0559(3) 0.1519(3) 0.0690(16) Uani 1 1 d . . .
O4 O -0.6023(3) 0.1267(3) 0.0552(3) 0.0651(15) Uani 1 1 d . . .
O5 O -0.6244(3) 0.0030(3) 0.3204(2) 0.0627(15) Uani 1 1 d . . .
O6 O -0.6924(4) 0.0552(3) 0.4324(3) 0.0766(17) Uani 1 1 d . . .
O7 O -0.6445(5) 0.1144(4) 0.5605(4) 0.118(3) Uani 1 1 d . . .
O8 O -0.5198(3) 0.0530(3) 0.6704(3) 0.0536(13) Uani 1 1 d . . .
N2 N -0.0956(5) 0.0195(5) 0.1088(6) 0.112(3) Uani 1 1 d . . .
N3 N -0.8807(6) 0.1207(6) 0.0355(6) 0.119(4) Uani 1 1 d . . .
C23 C -0.5055(5) -0.0038(4) 0.2793(4) 0.0494(19) Uani 1 1 d . . .
C24 C -0.4587(5) 0.0190(4) 0.2333(4) 0.053(2) Uani 1 1 d . . .
H24A H -0.4066 -0.0008 0.2365 0.064 Uiso 1 1 calc R . .
C25 C -0.4861(5) 0.0695(4) 0.1834(4) 0.056(2) Uani 1 1 d . . .
C26 C -0.5613(5) 0.0976(4) 0.1773(4) 0.059(2) Uani 1 1 d . . .
C27 C -0.6088(5) 0.0743(4) 0.2229(4) 0.053(2) Uani 1 1 d . . .
H27A H -0.6613 0.0936 0.2189 0.064 Uiso 1 1 calc R . .
C28 C -0.5819(5) 0.0254(4) 0.2722(4) 0.0509(19) Uani 1 1 d . . .
C29 C -0.4325(5) 0.0921(4) 0.1361(5) 0.065(2) Uani 1 1 d . . .
H29A H -0.4595 0.0816 0.0881 0.079 Uiso 1 1 calc R . .
H29B H -0.4233 0.1443 0.1402 0.079 Uiso 1 1 calc R . .
C30 C -0.3069(5) 0.0753(4) 0.1072(4) 0.065(2) Uani 1 1 d . . .
H30A H -0.2936 0.1268 0.1126 0.078 Uiso 1 1 calc R . .
H30B H -0.3350 0.0669 0.0591 0.078 Uiso 1 1 calc R . .
C31 C -0.2339(5) 0.0333(5) 0.1228(5) 0.072(2) Uani 1 1 d . . .
C32 C -0.1669(7) 0.0557(5) 0.0982(7) 0.105(4) Uani 1 1 d . . .
H32A H -0.1712 0.0988 0.0726 0.126 Uiso 1 1 calc R . .
C33 C -0.0922(6) -0.0395(7) 0.1455(7) 0.116(4) Uani 1 1 d . . .
H33A H -0.0425 -0.0645 0.1549 0.140 Uiso 1 1 calc R . .
C34 C -0.1534(7) -0.0676(5) 0.1711(7) 0.107(4) Uani 1 1 d . . .
H34A H -0.1478 -0.1116 0.1954 0.128 Uiso 1 1 calc R . .
C35 C -0.2249(6) -0.0287(5) 0.1598(5) 0.079(3) Uani 1 1 d . . .
H35A H -0.2685 -0.0458 0.1783 0.095 Uiso 1 1 calc R . .
C36 C -0.5948(5) 0.1529(4) 0.1238(4) 0.064(2) Uani 1 1 d . . .
H36A H -0.6483 0.1683 0.1304 0.077 Uiso 1 1 calc R . .
H36B H -0.5591 0.1952 0.1302 0.077 Uiso 1 1 calc R . .
C37 C -0.6682(5) 0.0791(4) 0.0383(4) 0.064(2) Uani 1 1 d . . .
H37A H -0.6676 0.0470 0.0779 0.077 Uiso 1 1 calc R . .
H37B H -0.6608 0.0491 -0.0008 0.077 Uiso 1 1 calc R . .
C38 C -0.7472(5) 0.1135(5) 0.0203(5) 0.068(2) Uani 1 1 d . . .
C39 C -0.8093(7) 0.0917(6) 0.0481(6) 0.097(3) Uani 1 1 d . . .
H39A H -0.8001 0.0526 0.0791 0.116 Uiso 1 1 calc R . .
C40 C -0.8958(7) 0.1752(6) -0.0086(8) 0.129(5) Uani 1 1 d . . .
H40A H -0.9479 0.1961 -0.0184 0.155 Uiso 1 1 calc R . .
C41 C -0.8362(6) 0.2020(6) -0.0404(7) 0.111(4) Uani 1 1 d . . .
H41A H -0.8467 0.2417 -0.0706 0.133 Uiso 1 1 calc R . .
C42 C -0.7606(6) 0.1689(5) -0.0266(5) 0.084(3) Uani 1 1 d . . .
H42A H -0.7195 0.1842 -0.0491 0.101 Uiso 1 1 calc R . .
C43 C -0.7057(5) 0.0328(6) 0.3139(5) 0.081(3) Uani 1 1 d . . .
H43A H -0.7046 0.0852 0.3074 0.097 Uiso 1 1 calc R . .
H43B H -0.7426 0.0117 0.2738 0.097 Uiso 1 1 calc R . .
C44 C -0.7340(6) 0.0162(5) 0.3769(5) 0.083(3) Uani 1 1 d . . .
H44A H -0.7921 0.0271 0.3698 0.099 Uiso 1 1 calc R . .
H44B H -0.7267 -0.0355 0.3869 0.099 Uiso 1 1 calc R . .
C45 C -0.7328(6) 0.1143(5) 0.4529(5) 0.078(3) Uani 1 1 d . . .
H45A H -0.7857 0.0987 0.4609 0.094 Uiso 1 1 calc R . .
H45B H -0.7424 0.1503 0.4157 0.094 Uiso 1 1 calc R . .
C46 C -0.6860(10) 0.1467(10) 0.5158(7) 0.179(9) Uani 1 1 d . . .
H46A H -0.6511 0.1832 0.5009 0.215 Uiso 1 1 calc R . .
H46B H -0.7250 0.1731 0.5370 0.215 Uiso 1 1 calc R . .
C47 C -0.6047(6) 0.1484(5) 0.6202(4) 0.072(2) Uani 1 1 d . . .
H47A H -0.6388 0.1871 0.6326 0.086 Uiso 1 1 calc R . .
H47B H -0.5539 0.1698 0.6131 0.086 Uiso 1 1 calc R . .
C48 C -0.5877(5) 0.0948(5) 0.6758(4) 0.066(2) Uani 1 1 d . . .
H48A H -0.5775 0.1193 0.7208 0.079 Uiso 1 1 calc R . .
H48B H -0.6351 0.0633 0.6731 0.079 Uiso 1 1 calc R . .
O1 O -0.4304(5) 0.3064(4) 0.0624(3) 0.0889(19) Uani 1 1 d . . .
O2 O -0.3011(4) 0.2717(3) 0.0850(3) 0.0798(18) Uani 1 1 d . . .
N1 N -0.4569(4) 0.0750(3) 0.4580(3) 0.0516(16) Uani 1 1 d . . .
C1 C -0.3261(6) 0.1940(5) -0.0347(5) 0.077(3) Uani 1 1 d . . .
H1A H -0.2738 0.2126 -0.0174 0.092 Uiso 1 1 calc R . .
C2 C -0.3394(7) 0.1416(5) -0.0893(5) 0.082(3) Uani 1 1 d . . .
C3 C -0.2724(6) 0.1172(6) -0.1233(5) 0.094(3) Uani 1 1 d . . .
H3A H -0.2929 0.0805 -0.1576 0.141 Uiso 1 1 calc R . .
H3B H -0.2284 0.0973 -0.0886 0.141 Uiso 1 1 calc R . .
H3C H -0.2526 0.1580 -0.1457 0.141 Uiso 1 1 calc R . .
C4 C -0.4150(7) 0.1166(5) -0.1091(5) 0.073(2) Uani 1 1 d . . .
H4A H -0.4252 0.0816 -0.1444 0.087 Uiso 1 1 calc R . .
C5 C -0.4783(6) 0.1390(5) -0.0814(5) 0.074(3) Uani 1 1 d . . .
C6 C -0.5615(7) 0.1102(6) -0.1038(6) 0.103(3) Uani 1 1 d . . .
H6A H -0.5973 0.1342 -0.0783 0.155 Uiso 1 1 calc R . .
H6B H -0.5613 0.0587 -0.0948 0.155 Uiso 1 1 calc R . .
H6C H -0.5805 0.1189 -0.1530 0.155 Uiso 1 1 calc R . .
C7 C -0.4643(7) 0.1922(5) -0.0314(5) 0.078(3) Uani 1 1 d . . .
H7A H -0.5073 0.2112 -0.0134 0.094 Uiso 1 1 calc R . .
C8 C -0.3889(6) 0.2161(5) -0.0090(4) 0.067(2) Uani 1 1 d . . .
C9 C -0.3759(8) 0.2717(5) 0.0503(5) 0.079(3) Uani 1 1 d . . .
C10 C -0.2899(6) 0.3154(5) 0.1499(5) 0.081(3) Uani 1 1 d . . .
H10A H -0.2325 0.3284 0.1654 0.097 Uiso 1 1 calc R . .
H10B H -0.3216 0.3601 0.1411 0.097 Uiso 1 1 calc R . .
C11 C -0.3172(6) 0.2729(4) 0.2045(4) 0.067(2) Uani 1 1 d . . .
C12 C -0.3882(6) 0.2910(4) 0.2240(4) 0.067(2) Uani 1 1 d . . .
H12A H -0.4178 0.3314 0.2036 0.080 Uiso 1 1 calc R . .
C13 C -0.4171(5) 0.2518(4) 0.2724(4) 0.065(2) Uani 1 1 d . . .
H13A H -0.4664 0.2646 0.2843 0.078 Uiso 1 1 calc R . .
C14 C -0.3736(5) 0.1936(4) 0.3035(4) 0.056(2) Uani 1 1 d . . .
C15 C -0.3031(5) 0.1757(5) 0.2849(4) 0.069(2) Uani 1 1 d . . .
H15A H -0.2723 0.1366 0.3065 0.083 Uiso 1 1 calc R . .
C16 C -0.2758(6) 0.2154(5) 0.2336(4) 0.072(2) Uani 1 1 d . . .
H16A H -0.2280 0.2013 0.2196 0.087 Uiso 1 1 calc R . .
C17 C -0.4035(5) 0.1520(4) 0.3566(3) 0.0500(19) Uani 1 1 d . . .
C18 C -0.4823(5) 0.1564(4) 0.3646(4) 0.0527(19) Uani 1 1 d . . .
H18A H -0.5195 0.1863 0.3352 0.063 Uiso 1 1 calc R . .
C19 C -0.5069(5) 0.1176(4) 0.4150(4) 0.058(2) Uani 1 1 d . . .
H19A H -0.5613 0.1211 0.4194 0.070 Uiso 1 1 calc R . .
C20 C -0.3801(6) 0.0682(4) 0.4501(4) 0.065(2) Uani 1 1 d . . .
H20A H -0.3451 0.0362 0.4791 0.078 Uiso 1 1 calc R . .
C21 C -0.3518(5) 0.1059(4) 0.4021(4) 0.066(2) Uani 1 1 d . . .
H21A H -0.2971 0.1013 0.3990 0.080 Uiso 1 1 calc R . .
C22 C -0.4847(5) 0.0367(4) 0.5132(4) 0.057(2) Uani 1 1 d . . .
H22A H -0.5284 0.0639 0.5274 0.068 Uiso 1 1 calc R . .
H22B H -0.4399 0.0315 0.5535 0.068 Uiso 1 1 calc R . .
B1 B 0.3045(10) 0.2410(7) -0.2221(7) 0.097(4) Uani 1 1 d . . .
F1 F 0.3124(9) 0.2658(5) -0.1594(6) 0.247(7) Uani 1 1 d . . .
F2 F 0.2588(5) 0.2871(4) -0.2688(5) 0.156(3) Uani 1 1 d . . .
F3 F 0.2785(5) 0.1732(4) -0.2295(6) 0.179(4) Uani 1 1 d . . .
F4 F 0.3786(4) 0.2425(3) -0.2363(3) 0.116(2) Uani 1 1 d . . .
Cl2A Cl -0.2049(14) -0.0043(11) 0.3473(13) 0.322(12) Uani 0.45 1 d P . .
Cl2B Cl -0.1134(11) 0.4252(10) 0.2460(11) 0.289(9) Uani 0.45 1 d PU . .
Cl2C Cl -0.090(3) 0.296(3) 0.311(3) 0.222(12) Uani 0.10 1 d PU . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N2 Cd1 N3 175.3(3) . 1_655 ?
N2 Cd1 O2W 92.3(4) . . ?
N3 Cd1 O2W 88.6(4) 1_655 . ?
N2 Cd1 O1W 87.9(3) . . ?
N3 Cd1 O1W 87.4(4) 1_655 . ?
O2W Cd1 O1W 92.6(6) . . ?
N2 Cd1 Cl1 90.3(3) . 3 ?
N3 Cd1 Cl1 89.0(3) 1_655 3 ?
O2W Cd1 Cl1 175.6(3) . 3 ?
O1W Cd1 Cl1 91.0(5) . 3 ?
N2 Cd1 Cl1 92.1(2) . . ?
N3 Cd1 Cl1 92.6(3) 1_655 . ?
O2W Cd1 Cl1 85.9(4) . . ?
O1W Cd1 Cl1 178.6(5) . . ?
Cl1 Cd1 Cl1 90.41(8) 3 . ?
Cd1 Cl1 Cd1 89.59(8) 3 . ?
C30 O3 C29 112.1(6) . . ?
C37 O4 C36 110.4(6) . . ?
C28 O5 C43 116.3(6) . . ?
C44 O6 C45 116.5(7) . . ?
C46 O7 C47 121.1(9) . . ?
C23 O8 C48 117.0(6) 3_456 . ?
C33 N2 C32 115.7(8) . . ?
C33 N2 Cd1 123.0(6) . . ?
C32 N2 Cd1 121.1(6) . . ?
C39 N3 C40 119.2(9) . . ?
C39 N3 Cd1 120.2(7) . 1_455 ?
C40 N3 Cd1 119.6(7) . 1_455 ?
O8 C23 C28 119.1(6) 3_456 . ?
O8 C23 C24 123.6(7) 3_456 . ?
C28 C23 C24 117.4(7) . . ?
C25 C24 C23 121.9(7) . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 C29 121.0(7) . . ?
C24 C25 C29 119.2(7) . . ?
C25 C26 C27 118.6(7) . . ?
C25 C26 C36 122.3(7) . . ?
C27 C26 C36 119.1(7) . . ?
C28 C27 C26 121.8(7) . . ?
C27 C28 O5 124.3(7) . . ?
C27 C28 C23 120.6(7) . . ?
O5 C28 C23 115.0(7) . . ?
O3 C29 C25 111.2(7) . . ?
O3 C30 C31 109.5(7) . . ?
C35 C31 C32 116.0(8) . . ?
C35 C31 C30 124.8(7) . . ?
C32 C31 C30 119.2(8) . . ?
N2 C32 C31 124.0(8) . . ?
N2 C33 C34 125.9(10) . . ?
C33 C34 C35 116.6(9) . . ?
C31 C35 C34 121.7(8) . . ?
O4 C36 C26 112.7(6) . . ?
O4 C37 C38 114.9(7) . . ?
C39 C38 C42 118.0(9) . . ?
C39 C38 C37 121.4(8) . . ?
C42 C38 C37 120.6(7) . . ?
N3 C39 C38 124.7(10) . . ?
N3 C40 C41 121.0(10) . . ?
C40 C41 C42 118.4(10) . . ?
C38 C42 C41 118.6(8) . . ?
C44 C43 O5 108.4(7) . . ?
O6 C44 C43 111.5(8) . . ?
O6 C45 C46 111.2(8) . . ?
O7 C46 C45 124.4(14) . . ?
O7 C47 C48 108.3(8) . . ?
O8 C48 C47 110.6(7) . . ?
C9 O2 C10 112.7(8) . . ?
C19 N1 C20 118.7(7) . . ?
C19 N1 C22 120.7(7) . . ?
C20 N1 C22 120.7(7) . . ?
C8 C1 C2 119.0(9) . . ?
C4 C2 C1 116.4(9) . . ?
C4 C2 C3 121.8(10) . . ?
C1 C2 C3 121.8(10) . . ?
C2 C4 C5 123.8(10) . . ?
C4 C5 C7 118.3(10) . . ?
C4 C5 C6 122.9(9) . . ?
C7 C5 C6 118.7(9) . . ?
C8 C7 C5 119.0(9) . . ?
C7 C8 C1 123.4(9) . . ?
C7 C8 C9 116.7(9) . . ?
C1 C8 C9 119.9(10) . . ?
O1 C9 O2 126.7(10) . . ?
O1 C9 C8 121.6(11) . . ?
O2 C9 C8 111.6(9) . . ?
C11 C10 O2 109.5(7) . . ?
C16 C11 C12 118.7(8) . . ?
C16 C11 C10 121.6(9) . . ?
C12 C11 C10 119.7(8) . . ?
C13 C12 C11 121.7(8) . . ?
C12 C13 C14 119.7(8) . . ?
C15 C14 C13 119.0(8) . . ?
C15 C14 C17 121.0(7) . . ?
C13 C14 C17 120.0(8) . . ?
C14 C15 C16 120.4(8) . . ?
C11 C16 C15 120.5(9) . . ?
C18 C17 C21 116.5(7) . . ?
C18 C17 C14 122.4(7) . . ?
C21 C17 C14 121.1(7) . . ?
C19 C18 C17 120.3(7) . . ?
N1 C19 C18 122.3(8) . . ?
N1 C20 C21 121.8(8) . . ?
C20 C21 C17 120.4(8) . . ?
N1 C22 C22 108.7(7) . 3_456 ?
F1 B1 F3 113.9(12) . . ?
F1 B1 F4 106.3(14) . . ?
F3 B1 F4 107.3(10) . . ?
F1 B1 F2 110.6(11) . . ?
F3 B1 F2 113.0(13) . . ?
F4 B1 F2 105.2(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.288(8) . ?
Cd1 N3 2.335(9) 1_655 ?
Cd1 O2W 2.358(12) . ?
Cd1 O1W 2.419(15) . ?
Cd1 Cl1 2.603(4) 3 ?
Cd1 Cl1 2.690(3) . ?
Cl1 Cd1 2.603(4) 3 ?
O3 C30 1.409(9) . ?
O3 C29 1.421(9) . ?
O4 C37 1.416(10) . ?
O4 C36 1.432(9) . ?
O5 C28 1.384(9) . ?
O5 C43 1.473(10) . ?
O6 C44 1.389(11) . ?
O6 C45 1.407(10) . ?
O7 C46 1.181(14) . ?
O7 C47 1.393(11) . ?
O8 C23 1.362(8) 3_456 ?
O8 C48 1.418(10) . ?
N2 C33 1.318(13) . ?
N2 C32 1.367(12) . ?
N3 C39 1.305(13) . ?
N3 C40 1.336(14) . ?
N3 Cd1 2.335(9) 1_455 ?
C23 O8 1.362(8) 3_456 ?
C23 C28 1.388(10) . ?
C23 C24 1.403(10) . ?
C24 C25 1.379(10) . ?
C25 C26 1.364(11) . ?
C25 C29 1.504(11) . ?
C26 C27 1.407(11) . ?
C26 C36 1.510(11) . ?
C27 C28 1.351(10) . ?
C30 C31 1.448(12) . ?
C31 C35 1.367(12) . ?
C31 C32 1.395(13) . ?
C33 C34 1.358(14) . ?
C34 C35 1.393(14) . ?
C37 C38 1.464(12) . ?
C38 C39 1.355(12) . ?
C38 C42 1.383(12) . ?
C40 C41 1.398(15) . ?
C41 C42 1.400(14) . ?
C43 C44 1.469(12) . ?
C45 C46 1.469(16) . ?
C47 C48 1.478(12) . ?
O1 C9 1.198(11) . ?
O2 C9 1.314(12) . ?
O2 C10 1.509(11) . ?
N1 C19 1.336(10) . ?
N1 C20 1.355(11) . ?
N1 C22 1.473(10) . ?
C1 C8 1.344(13) . ?
C1 C2 1.448(13) . ?
C2 C4 1.346(13) . ?
C2 C3 1.514(14) . ?
C4 C5 1.375(13) . ?
C5 C7 1.394(13) . ?
C5 C6 1.491(14) . ?
C7 C8 1.341(13) . ?
C8 C9 1.556(13) . ?
C10 C11 1.497(12) . ?
C11 C16 1.348(12) . ?
C11 C12 1.387(12) . ?
C12 C13 1.383(11) . ?
C13 C14 1.386(11) . ?
C14 C15 1.369(11) . ?
C14 C17 1.487(10) . ?
C15 C16 1.420(12) . ?
C17 C18 1.385(10) . ?
C17 C21 1.416(11) . ?
C18 C19 1.374(10) . ?
C20 C21 1.356(11) . ?
C22 C22 1.522(15) 3_456 ?
B1 F1 1.312(16) . ?
B1 F3 1.342(15) . ?
B1 F4 1.350(15) . ?
B1 F2 1.383(15) . ?
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 0.000 0.006 0.354 1331 439 ' '
