#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:45:17 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116137.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_7116137
loop_
_publ_author_name
'Akil I. Joseph'
'Gracia El-Ayle'
'Celine Boutin'
'Estelle Leonce'
'Patrick Berthault'
'K. Travis Holman'
_publ_section_title
;
 Rim-functionalized cryptophane-111 derivatives via heterocapping, and
 their xenon complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              15905
_journal_paper_doi               10.1039/C4cc08001G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C48 H42 O9, 1.5(C2 H4 Cl2), 0.92(Xe)'
_chemical_formula_sum            'C51 H48 Cl3 O9 Xe0.92'
_chemical_formula_weight         1032.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 107.3330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9358(2)
_cell_length_b                   10.94100(10)
_cell_length_c                   21.0740(3)
_cell_measurement_reflns_used    58919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.23
_cell_volume                     4387.88(9)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics
'X-SEED, L.Barbour (1999); http://x-seed.net/'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker, APEX Duo'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49839
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.99
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2107
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0337
_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)+(0.0574P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                7927
_reflns_number_total             10591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08001g2.cif
_cod_data_source_block           13005d
_cod_original_cell_volume        4387.87(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7116137
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
Xe1 Xe 0.266709(8) 0.641783(15) 0.123933(8) 0.01833(6) Uani 0.92 1 d P
Cl3 Cl 0.40946(3) 1.11806(6) -0.02659(3) 0.02744(14) Uani 1 1 d .
Cl2 Cl 0.02955(4) 1.06454(9) 0.19051(6) 0.0570(3) Uani 1 1 d .
Cl1 Cl -0.13416(5) 0.79648(10) 0.13337(6) 0.0636(3) Uani 1 1 d .
O1M O 0.04885(9) 0.63684(16) -0.07975(9) 0.0230(4) Uani 1 1 d .
O6 O 0.35737(8) 0.84414(15) 0.32789(8) 0.0169(3) Uani 1 1 d .
O5 O 0.45490(8) 0.73721(15) 0.31122(8) 0.0171(3) Uani 1 1 d .
O2M O 0.49639(8) 0.61279(15) 0.08973(8) 0.0191(4) Uani 1 1 d .
O3 O 0.33461(9) 0.37549(16) -0.01067(8) 0.0210(4) Uani 1 1 d .
C10A C 0.18973(12) 0.8688(2) -0.01669(11) 0.0160(5) Uani 1 1 d .
O3M O 0.22412(8) 0.91058(16) 0.30335(8) 0.0196(4) Uani 1 1 d .
C11A C 0.16489(12) 0.9245(2) 0.03133(11) 0.0169(5) Uani 1 1 d .
O1 O 0.03705(9) 0.67855(17) 0.12235(8) 0.0219(4) Uani 1 1 d .
C24A C 0.35877(12) 0.9164(2) 0.21712(11) 0.0155(5) Uani 1 1 d .
H24A H 0.4074 0.8988 0.2260 0.019 Uiso 1 1 calc R
C16A C 0.36871(12) 0.8693(2) 0.06663(11) 0.0151(5) Uani 1 1 d .
C13A C 0.38920(12) 0.6485(2) 0.00744(11) 0.0157(5) Uani 1 1 d .
C1S C -0.05997(16) 0.8793(3) 0.18297(16) 0.0367(7) Uani 1 1 d .
H1S1 H -0.0712 0.9184 0.2209 0.044 Uiso 1 1 calc R
H1S2 H -0.0196 0.8234 0.2006 0.044 Uiso 1 1 calc R
O2 O 0.00247(8) 0.74766(16) 0.01424(8) 0.0208(4) Uani 1 1 d .
C6A C 0.10549(12) 0.4912(2) 0.15240(12) 0.0177(5) Uani 1 1 d .
H6A H 0.0759 0.4495 0.1150 0.021 Uiso 1 1 calc R
C8B C 0.35991(12) 0.9842(2) 0.10363(11) 0.0161(5) Uani 1 1 d .
H8B1 H 0.3340 1.0457 0.0710 0.019 Uiso 1 1 calc R
H8B2 H 0.4069 1.0182 0.1264 0.019 Uiso 1 1 calc R
O4 O 0.40014(9) 0.54246(15) -0.02432(8) 0.0185(3) Uani 1 1 d .
C35A C 0.29954(12) 0.3523(2) 0.03586(12) 0.0178(5) Uani 1 1 d .
C14A C 0.43911(12) 0.6875(2) 0.06594(11) 0.0158(5) Uani 1 1 d .
C19A C 0.32097(12) 0.9631(2) 0.15481(12) 0.0153(5) Uani 1 1 d .
C17A C 0.32105(12) 0.8335(2) 0.00554(11) 0.0153(5) Uani 1 1 d .
C33A C 0.18978(12) 0.3392(2) 0.05965(12) 0.0180(5) Uani 1 1 d .
H33A H 0.1399 0.3432 0.0447 0.022 Uiso 1 1 calc R
C34A C 0.22697(13) 0.3599(2) 0.01473(12) 0.0192(5) Uani 1 1 d .
H34A H 0.2029 0.3792 -0.0302 0.023 Uiso 1 1 calc R
C1B C 0.00996(13) 0.6434(2) 0.05466(12) 0.0207(5) Uani 1 1 d .
H1B1 H 0.0423 0.5847 0.0433 0.025 Uiso 1 1 calc R
H1B2 H -0.0362 0.6030 0.0471 0.025 Uiso 1 1 calc R
C20A C 0.24906(12) 0.9883(2) 0.14171(12) 0.0164(5) Uani 1 1 d .
C30A C 0.46110(12) 0.5454(2) 0.26494(11) 0.0163(5) Uani 1 1 d .
H30A H 0.5038 0.5714 0.2579 0.020 Uiso 1 1 calc R
C12A C 0.10251(12) 0.8811(2) 0.04120(12) 0.0182(5) Uani 1 1 d .
H12A H 0.0854 0.9186 0.0740 0.022 Uiso 1 1 calc R
C27A C 0.33739(11) 0.4652(2) 0.28768(11) 0.0154(5) Uani 1 1 d .
C25A C 0.42589(12) 0.6219(2) 0.29688(11) 0.0150(5) Uani 1 1 d .
C15A C 0.42783(11) 0.7962(2) 0.09483(11) 0.0155(5) Uani 1 1 d .
H15A H 0.4612 0.8220 0.1350 0.019 Uiso 1 1 calc R
C26A C 0.36590(12) 0.5805(2) 0.31045(11) 0.0160(5) Uani 1 1 d .
H26A H 0.3438 0.6303 0.3353 0.019 Uiso 1 1 calc R
C7A C 0.06545(12) 0.7854(2) 0.00450(12) 0.0184(5) Uani 1 1 d .
C18A C 0.33261(12) 0.7226(2) -0.02261(11) 0.0163(5) Uani 1 1 d .
H18A H 0.3005 0.6976 -0.0637 0.020 Uiso 1 1 calc R
C4A C 0.20444(12) 0.4885(2) 0.25249(11) 0.0162(5) Uani 1 1 d .
C3B C 0.42968(12) 0.8191(2) 0.35084(12) 0.0176(5) Uani 1 1 d .
H3B1 H 0.4407 0.7850 0.3963 0.021 Uiso 1 1 calc R
H3B2 H 0.4556 0.8972 0.3540 0.021 Uiso 1 1 calc R
C5B C 0.17879(12) 0.3030(2) 0.17381(12) 0.0169(5) Uani 1 1 d .
H5B1 H 0.1342 0.2606 0.1512 0.020 Uiso 1 1 calc R
H5B2 H 0.2040 0.2543 0.2133 0.020 Uiso 1 1 calc R
C6B C 0.33956(12) 0.2726(2) 0.21802(11) 0.0173(5) Uani 1 1 d .
H6B1 H 0.3779 0.2148 0.2183 0.021 Uiso 1 1 calc R
H6B2 H 0.3094 0.2342 0.2422 0.021 Uiso 1 1 calc R
C7B C 0.25692(12) 0.9078(2) -0.03118(12) 0.0167(5) Uani 1 1 d .
H7B1 H 0.2499 0.9008 -0.0796 0.020 Uiso 1 1 calc R
H7B2 H 0.2660 0.9949 -0.0189 0.020 Uiso 1 1 calc R
C23A C 0.32677(12) 0.8952(2) 0.26601(11) 0.0154(5) Uani 1 1 d .
C4B C 0.26881(12) 0.4302(2) 0.30092(11) 0.0164(5) Uani 1 1 d .
H4B1 H 0.2636 0.3402 0.2981 0.020 Uiso 1 1 calc R
H4B2 H 0.2712 0.4551 0.3467 0.020 Uiso 1 1 calc R
C3S C 0.46781(13) 0.9951(2) -0.02952(13) 0.0224(5) Uani 1 1 d .
H3S1 H 0.4442 0.9158 -0.0287 0.027 Uiso 1 1 calc R
H3S2 H 0.4812 0.9997 -0.0711 0.027 Uiso 1 1 calc R
C21A C 0.21838(12) 0.9706(2) 0.19260(12) 0.0168(5) Uani 1 1 d .
H21A H 0.1701 0.9902 0.1846 0.020 Uiso 1 1 calc R
C28A C 0.37054(12) 0.3910(2) 0.25255(11) 0.0160(5) Uani 1 1 d .
C3A C 0.18689(12) 0.6084(2) 0.26425(12) 0.0189(5) Uani 1 1 d .
H3A H 0.2139 0.6484 0.3036 0.023 Uiso 1 1 calc R
C2M C 0.55345(12) 0.6608(2) 0.14178(12) 0.0209(5) Uani 1 1 d .
H2M1 H 0.5687 0.7386 0.1275 0.031 Uiso 1 1 calc R
H2M2 H 0.5926 0.6027 0.1522 0.031 Uiso 1 1 calc R
H2M3 H 0.5383 0.6742 0.1814 0.031 Uiso 1 1 calc R
C32A C 0.22367(12) 0.3126(2) 0.12658(12) 0.0164(5) Uani 1 1 d .
C36A C 0.33375(12) 0.3164(2) 0.10048(12) 0.0170(5) Uani 1 1 d .
H36A H 0.3831 0.3033 0.1137 0.020 Uiso 1 1 calc R
C2B C 0.40208(12) 0.4321(2) 0.01149(12) 0.0184(5) Uani 1 1 d .
H2B1 H 0.4144 0.4495 0.0597 0.022 Uiso 1 1 calc R
H2B2 H 0.4382 0.3766 0.0039 0.022 Uiso 1 1 calc R
C31A C 0.29636(12) 0.2993(2) 0.14673(12) 0.0161(5) Uani 1 1 d .
C9B C 0.20164(12) 1.0302(2) 0.07442(12) 0.0175(5) Uani 1 1 d .
H9B1 H 0.1659 1.0871 0.0813 0.021 Uiso 1 1 calc R
H9B2 H 0.2301 1.0753 0.0509 0.021 Uiso 1 1 calc R
C5A C 0.16315(12) 0.4296(2) 0.19546(12) 0.0171(5) Uani 1 1 d .
C2A C 0.13184(12) 0.6708(2) 0.22088(12) 0.0192(5) Uani 1 1 d .
H2A H 0.1218 0.7528 0.2298 0.023 Uiso 1 1 calc R
C29A C 0.43394(12) 0.4318(2) 0.24356(11) 0.0175(5) Uani 1 1 d .
H29A H 0.4587 0.3797 0.2222 0.021 Uiso 1 1 calc R
C22A C 0.25566(12) 0.9260(2) 0.25384(12) 0.0165(5) Uani 1 1 d .
C9A C 0.15124(12) 0.7719(2) -0.05436(12) 0.0177(5) Uani 1 1 d .
H9A H 0.1679 0.7345 -0.0874 0.021 Uiso 1 1 calc R
C1A C 0.09121(12) 0.6116(2) 0.16370(12) 0.0183(5) Uani 1 1 d .
C8A C 0.08933(12) 0.7293(2) -0.04440(12) 0.0187(5) Uani 1 1 d .
C3M C 0.24168(13) 1.0094(2) 0.35040(13) 0.0243(5) Uani 1 1 d .
H3M1 H 0.2926 1.0223 0.3644 0.036 Uiso 1 1 calc R
H3M2 H 0.2264 0.9891 0.3893 0.036 Uiso 1 1 calc R
H3M3 H 0.2180 1.0841 0.3296 0.036 Uiso 1 1 calc R
C1M C 0.06680(14) 0.5927(3) -0.13620(14) 0.0309(6) Uani 1 1 d .
H1M1 H 0.0669 0.6608 -0.1664 0.046 Uiso 1 1 calc R
H1M2 H 0.0323 0.5315 -0.1594 0.046 Uiso 1 1 calc R
H1M3 H 0.1136 0.5554 -0.1217 0.046 Uiso 1 1 calc R
C2S C -0.04260(17) 0.9722(3) 0.14048(18) 0.0505(9) Uani 1 1 d .
H2S1 H -0.0841 1.0245 0.1206 0.061 Uiso 1 1 calc R
H2S2 H -0.0289 0.9324 0.1040 0.061 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 0.0033 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'
O O 0.0106 0.0060 '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'
Xe Xe -0.4205 1.9578 '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
C8A O1M C1M 116.82(19) .
C23A O6 C3B 121.53(18) .
C25A O5 C3B 120.50(18) .
C14A O2M C2M 116.65(18) .
C35A O3 C2B 118.21(18) .
C11A C10A C9A 119.2(2) .
C11A C10A C7B 123.2(2) .
C9A C10A C7B 117.6(2) .
C22A O3M C3M 110.94(18) .
C10A C11A C12A 118.8(2) .
C10A C11A C9B 123.8(2) .
C12A C11A C9B 117.4(2) .
C1A O1 C1B 118.88(19) .
C23A C24A C19A 121.4(2) .
C23A C24A H24A 119.3 .
C19A C24A H24A 119.3 .
C15A C16A C17A 118.8(2) .
C15A C16A C8B 117.8(2) .
C17A C16A C8B 123.4(2) .
C18A C13A O4 119.6(2) .
C18A C13A C14A 119.6(2) .
O4 C13A C14A 120.4(2) .
C2S C1S Cl1 107.5(2) .
C2S C1S H1S1 110.2 .
Cl1 C1S H1S1 110.2 .
C2S C1S H1S2 110.2 .
Cl1 C1S H1S2 110.2 .
H1S1 C1S H1S2 108.5 .
C7A O2 C1B 113.10(18) .
C1A C6A C5A 121.1(2) .
C1A C6A H6A 119.5 .
C5A C6A H6A 119.5 .
C16A C8B C19A 113.57(19) .
C16A C8B H8B1 108.9 .
C19A C8B H8B1 108.9 .
C16A C8B H8B2 108.9 .
C19A C8B H8B2 108.9 .
H8B1 C8B H8B2 107.7 .
C13A O4 C2B 115.99(18) .
C34A C35A C36A 119.7(2) .
C34A C35A O3 117.4(2) .
C36A C35A O3 122.9(2) .
O2M C14A C15A 125.3(2) .
O2M C14A C13A 115.9(2) .
C15A C14A C13A 118.9(2) .
C24A C19A C20A 119.2(2) .
C24A C19A C8B 118.3(2) .
C20A C19A C8B 122.5(2) .
C18A C17A C16A 118.5(2) .
C18A C17A C7B 117.9(2) .
C16A C17A C7B 123.5(2) .
C34A C33A C32A 121.8(2) .
C34A C33A H33A 119.1 .
C32A C33A H33A 119.1 .
C35A C34A C33A 119.5(2) .
C35A C34A H34A 120.3 .
C33A C34A H34A 120.3 .
O2 C1B O1 109.24(19) .
O2 C1B H1B1 109.8 .
O1 C1B H1B1 109.8 .
O2 C1B H1B2 109.8 .
O1 C1B H1B2 109.8 .
H1B1 C1B H1B2 108.3 .
C21A C20A C19A 118.5(2) .
C21A C20A C9B 117.7(2) .
C19A C20A C9B 123.8(2) .
C29A C30A C25A 119.8(2) .
C29A C30A H30A 120.1 .
C25A C30A H30A 120.1 .
C7A C12A C11A 121.6(2) .
C7A C12A H12A 119.2 .
C11A C12A H12A 119.2 .
C28A C27A C26A 119.8(2) .
C28A C27A C4B 123.0(2) .
C26A C27A C4B 117.1(2) .
O5 C25A C26A 125.7(2) .
O5 C25A C30A 114.6(2) .
C26A C25A C30A 119.7(2) .
C14A C15A C16A 122.0(2) .
C14A C15A H15A 119.0 .
C16A C15A H15A 119.0 .
C25A C26A C27A 120.5(2) .
C25A C26A H26A 119.7 .
C27A C26A H26A 119.7 .
C12A C7A O2 119.9(2) .
C12A C7A C8A 120.2(2) .
O2 C7A C8A 119.8(2) .
C13A C18A C17A 122.0(2) .
C13A C18A H18A 119.0 .
C17A C18A H18A 119.0 .
C5A C4A C3A 118.1(2) .
C5A C4A C4B 123.2(2) .
C3A C4A C4B 118.7(2) .
O6 C3B O5 115.40(18) .
O6 C3B H3B1 108.4 .
O5 C3B H3B1 108.4 .
O6 C3B H3B2 108.4 .
O5 C3B H3B2 108.4 .
H3B1 C3B H3B2 107.5 .
C5A C5B C32A 110.21(19) .
C5A C5B H5B1 109.6 .
C32A C5B H5B1 109.6 .
C5A C5B H5B2 109.6 .
C32A C5B H5B2 109.6 .
H5B1 C5B H5B2 108.1 .
C31A C6B C28A 109.74(19) .
C31A C6B H6B1 109.7 .
C28A C6B H6B1 109.7 .
C31A C6B H6B2 109.7 .
C28A C6B H6B2 109.7 .
H6B1 C6B H6B2 108.2 .
C17A C7B C10A 113.90(19) .
C17A C7B H7B1 108.8 .
C10A C7B H7B1 108.8 .
C17A C7B H7B2 108.8 .
C10A C7B H7B2 108.8 .
H7B1 C7B H7B2 107.7 .
O6 C23A C24A 126.8(2) .
O6 C23A C22A 114.0(2) .
C24A C23A C22A 119.2(2) .
C4A C4B C27A 113.28(18) .
C4A C4B H4B1 108.9 .
C27A C4B H4B1 108.9 .
C4A C4B H4B2 108.9 .
C27A C4B H4B2 108.9 .
H4B1 C4B H4B2 107.7 .
C3S C3S Cl3 108.7(2) 3_675
C3S C3S H3S1 109.9 3_675
Cl3 C3S H3S1 109.9 .
C3S C3S H3S2 109.9 3_675
Cl3 C3S H3S2 109.9 .
H3S1 C3S H3S2 108.3 .
C22A C21A C20A 122.2(2) .
C22A C21A H21A 118.9 .
C20A C21A H21A 118.9 .
C27A C28A C29A 118.4(2) .
C27A C28A C6B 124.1(2) .
C29A C28A C6B 117.3(2) .
C2A C3A C4A 122.6(2) .
C2A C3A H3A 118.7 .
C4A C3A H3A 118.7 .
O2M C2M H2M1 109.5 .
O2M C2M H2M2 109.5 .
H2M1 C2M H2M2 109.5 .
O2M C2M H2M3 109.5 .
H2M1 C2M H2M3 109.5 .
H2M2 C2M H2M3 109.5 .
C31A C32A C33A 118.4(2) .
C31A C32A C5B 123.6(2) .
C33A C32A C5B 118.0(2) .
C35A C36A C31A 120.8(2) .
C35A C36A H36A 119.6 .
C31A C36A H36A 119.6 .
O4 C2B O3 108.75(18) .
O4 C2B H2B1 109.9 .
O3 C2B H2B1 109.9 .
O4 C2B H2B2 109.9 .
O3 C2B H2B2 109.9 .
H2B1 C2B H2B2 108.3 .
C32A C31A C36A 119.6(2) .
C32A C31A C6B 123.6(2) .
C36A C31A C6B 116.7(2) .
C11A C9B C20A 112.53(19) .
C11A C9B H9B1 109.1 .
C20A C9B H9B1 109.1 .
C11A C9B H9B2 109.1 .
C20A C9B H9B2 109.1 .
H9B1 C9B H9B2 107.8 .
C4A C5A C6A 119.5(2) .
C4A C5A C5B 124.0(2) .
C6A C5A C5B 116.4(2) .
C3A C2A C1A 118.9(2) .
C3A C2A H2A 120.5 .
C1A C2A H2A 120.5 .
C30A C29A C28A 121.6(2) .
C30A C29A H29A 119.2 .
C28A C29A H29A 119.2 .
C21A C22A O3M 120.9(2) .
C21A C22A C23A 119.4(2) .
O3M C22A C23A 119.7(2) .
C8A C9A C10A 121.7(2) .
C8A C9A H9A 119.1 .
C10A C9A H9A 119.1 .
O1 C1A C6A 124.0(2) .
O1 C1A C2A 116.3(2) .
C6A C1A C2A 119.7(2) .
O1M C8A C9A 124.8(2) .
O1M C8A C7A 116.8(2) .
C9A C8A C7A 118.4(2) .
O3M C3M H3M1 109.5 .
O3M C3M H3M2 109.5 .
H3M1 C3M H3M2 109.5 .
O3M C3M H3M3 109.5 .
H3M1 C3M H3M3 109.5 .
H3M2 C3M H3M3 109.5 .
O1M C1M H1M1 109.5 .
O1M C1M H1M2 109.5 .
H1M1 C1M H1M2 109.5 .
O1M C1M H1M3 109.5 .
H1M1 C1M H1M3 109.5 .
H1M2 C1M H1M3 109.5 .
C1S C2S Cl2 108.8(2) .
C1S C2S H2S1 109.9 .
Cl2 C2S H2S1 109.9 .
C1S C2S H2S2 109.9 .
Cl2 C2S H2S2 109.9 .
H2S1 C2S H2S2 108.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl3 C3S 1.792(3) .
Cl2 C2S 1.816(4) .
Cl1 C1S 1.783(3) .
O1M C8A 1.368(3) .
O1M C1M 1.425(3) .
O6 C23A 1.382(3) .
O6 C3B 1.404(3) .
O5 C25A 1.384(3) .
O5 C3B 1.415(3) .
O2M C14A 1.372(3) .
O2M C2M 1.425(3) .
O3 C35A 1.387(3) .
O3 C2B 1.427(3) .
C10A C11A 1.393(3) .
C10A C9A 1.407(3) .
C10A C7B 1.521(3) .
O3M C22A 1.380(3) .
O3M C3M 1.438(3) .
C11A C12A 1.403(3) .
C11A C9B 1.517(3) .
O1 C1A 1.379(3) .
O1 C1B 1.420(3) .
C24A C23A 1.383(3) .
C24A C19A 1.401(3) .
C24A H24A 0.9500 .
C16A C15A 1.402(3) .
C16A C17A 1.409(3) .
C16A C8B 1.517(3) .
C13A C18A 1.380(3) .
C13A O4 1.389(3) .
C13A C14A 1.400(3) .
C1S C2S 1.463(4) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
O2 C7A 1.394(3) .
O2 C1B 1.405(3) .
C6A C1A 1.383(3) .
C6A C5A 1.406(3) .
C6A H6A 0.9500 .
C8B C19A 1.523(3) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
O4 C2B 1.419(3) .
C35A C34A 1.384(3) .
C35A C36A 1.386(3) .
C14A C15A 1.385(3) .
C19A C20A 1.404(3) .
C17A C18A 1.399(3) .
C17A C7B 1.519(3) .
C33A C34A 1.384(3) .
C33A C32A 1.401(3) .
C33A H33A 0.9500 .
C34A H34A 0.9500 .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C20A C21A 1.397(3) .
C20A C9B 1.522(3) .
C30A C29A 1.377(3) .
C30A C25A 1.388(3) .
C30A H30A 0.9500 .
C12A C7A 1.378(3) .
C12A H12A 0.9500 .
C27A C28A 1.391(3) .
C27A C26A 1.407(3) .
C27A C4B 1.524(3) .
C25A C26A 1.386(3) .
C15A H15A 0.9500 .
C26A H26A 0.9500 .
C7A C8A 1.399(3) .
C18A H18A 0.9500 .
C4A C5A 1.396(3) .
C4A C3A 1.398(3) .
C4A C4B 1.521(3) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C5B C5A 1.519(3) .
C5B C32A 1.527(3) .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C6B C31A 1.521(3) .
C6B C28A 1.524(3) .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
C23A C22A 1.404(3) .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C3S C3S 1.502(5) 3_675
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C21A C22A 1.373(3) .
C21A H21A 0.9500 .
C28A C29A 1.405(3) .
C3A C2A 1.382(3) .
C3A H3A 0.9500 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
C32A C31A 1.391(3) .
C36A C31A 1.405(3) .
C36A H36A 0.9500 .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C2A C1A 1.395(3) .
C2A H2A 0.9500 .
C29A H29A 0.9500 .
C9A C8A 1.392(3) .
C9A H9A 0.9500 .
C3M H3M1 0.9800 .
C3M H3M2 0.9800 .
C3M H3M3 0.9800 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
