#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/01/7050181.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_7050181
loop_
_publ_author_name
'Arena, Giuseppe'
'Contino, Annalinda'
'Longo, Elisa'
'Spoto, Giuseppe'
'Arduini, Arturo'
'Pochini, Andrea'
'Secchi, Andrea'
'Massera, Chiara'
'Ugozzoli, Franco'
_publ_section_title
;
 An integrated approach to the study of the recognition of guests
 containing CH3 and CH2 acidic groups by differently rigidified cone
 p-tert-butylcalix[4]arene derivativesElectronic supplementary
 information (ESI) available: experimental conditions used for
 calorimetric measurements. See
 http://www.rsc.org/suppdata/nj/b3/b308996g/
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              56
_journal_paper_doi               10.1039/b308996g
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C54 H70 Cl N O6'
_chemical_formula_weight         864.56
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 113.688(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   11.237(5)
_cell_length_b                   19.743(5)
_cell_length_c                   12.286(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2496.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26845
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.125
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       0.0000(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10604
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          2.209
_refine_ls_shift/su_mean         0.514
_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          0.2830
_refine_ls_wR_factor_ref         0.3275
_reflns_number_gt                5717
_reflns_number_total             10604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308996g.txt
_cod_data_source_block           dc3tbcl
_cod_database_code               7050181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
O1A O -0.9729(4) -0.2362(2) -1.0760(3) 0.0616(10) Uani 1 1 d . . .
C1A C -0.9368(5) -0.2575(3) -0.9611(5) 0.0528(13) Uani 1 1 d . . .
C2A C -0.8359(5) -0.2229(3) -0.8694(5) 0.0626(15) Uani 1 1 d . . .
C3A C -0.7951(5) -0.2475(3) -0.7547(5) 0.0636(15) Uani 1 1 d . . .
H3A H -0.7234 -0.2256 -0.6928 0.073(4) Uiso 1 1 calc R . .
C4A C -0.8525(7) -0.3015(4) -0.7257(7) 0.083(2) Uani 1 1 d . A .
C5A C -0.9599(6) -0.3327(3) -0.8171(6) 0.0666(16) Uani 1 1 d . . .
H5A H -1.0011 -0.3706 -0.7977 0.073(4) Uiso 1 1 calc R . .
C6A C -1.0075(6) -0.3098(3) -0.9348(5) 0.0624(15) Uani 1 1 d . . .
C7A C -0.8043(6) -0.3359(4) -0.6000(6) 0.091(2) Uani 1 1 d D . .
C8A C -0.9061(18) -0.366(2) -0.5663(15) 0.177(12) Uani 0.50 1 d P A .
C9A C -0.761(3) -0.2765(9) -0.5150(19) 0.147(8) Uiso 0.50 1 d PD A .
C10A C -0.6742(14) -0.3742(8) -0.5700(13) 0.083(4) Uiso 0.50 1 d P A .
C81 C -0.857(2) -0.4066(7) -0.591(2) 0.131(7) Uiso 0.50 1 d PD A 1
C91 C -0.855(3) -0.3037(15) -0.528(3) 0.171(9) Uiso 0.50 1 d P A 1
C101 C -0.651(2) -0.3463(12) -0.5527(18) 0.102(6) Uiso 0.50 1 d P A 1
C11A C -1.1265(6) -0.3397(3) -1.0253(6) 0.0668(16) Uani 1 1 d . . .
H11A H -1.1250 -0.3879 -1.0147 0.096(3) Uiso 1 1 calc R . .
H11B H -1.1291 -0.3307 -1.1030 0.096(3) Uiso 1 1 calc R . .
C12A C -0.9035(8) -0.2641(4) -1.1345(6) 0.084(2) Uani 1 1 d . . .
H12A H -0.9343 -0.3092 -1.1594 0.096(3) Uiso 1 1 calc R . .
H12B H -0.8135 -0.2669 -1.0811 0.096(3) Uiso 1 1 calc R . .
C13A C -0.9159(9) -0.2227(4) -1.2411(6) 0.097(2) Uani 1 1 d . . .
H13A H -0.8822 -0.2475 -1.2897 0.096(3) Uiso 1 1 calc R . .
H13B H -1.0057 -0.2126 -1.2879 0.096(3) Uiso 1 1 calc R . .
O1B O -1.2871(4) -0.2346(2) -1.1790(3) 0.0630(10) Uani 1 1 d . . .
C1B C -1.3174(5) -0.2571(3) -1.0879(5) 0.0538(12) Uani 1 1 d . . .
C2B C -1.2485(5) -0.3103(3) -1.0162(5) 0.0577(14) Uani 1 1 d . . .
C3B C -1.2863(6) -0.3337(3) -0.9298(6) 0.0660(16) Uani 1 1 d . . .
H3B H -1.2383 -0.3704 -0.8802 0.073(4) Uiso 1 1 calc R . .
C4B C -1.3898(6) -0.3072(3) -0.9107(6) 0.0680(16) Uani 1 1 d . . .
C5B C -1.4525(5) -0.2508(3) -0.9792(5) 0.0598(15) Uani 1 1 d . . .
H5B H -1.5219 -0.2298 -0.9648 0.073(4) Uiso 1 1 calc R . .
C6B C -1.4178(5) -0.2239(3) -1.0680(4) 0.0523(13) Uani 1 1 d . . .
C7B C -1.4309(7) -0.3330(5) -0.8162(6) 0.094(2) Uani 1 1 d . . .
C8B C -1.3937(8) -0.4140(4) -0.7908(9) 0.106(3) Uani 1 1 d . . .
H8B1 H -1.4311 -0.4387 -0.8641 0.135(5) Uiso 1 1 calc R . .
H8B2 H -1.4275 -0.4312 -0.7358 0.135(5) Uiso 1 1 calc R . .
H8B3 H -1.3010 -0.4192 -0.7578 0.135(5) Uiso 1 1 calc R . .
C9B C -1.4006(14) -0.2897(9) -0.7178(10) 0.203(8) Uani 1 1 d . . .
H9B1 H -1.3082 -0.2834 -0.6803 0.135(5) Uiso 1 1 calc R . .
H9B2 H -1.4307 -0.3095 -0.6621 0.135(5) Uiso 1 1 calc R . .
H9B3 H -1.4422 -0.2467 -0.7439 0.135(5) Uiso 1 1 calc R . .
C10B C -1.5786(8) -0.3437(5) -0.8687(8) 0.110(3) Uani 1 1 d . . .
H10A H -1.6213 -0.3006 -0.8791 0.135(5) Uiso 1 1 calc R . .
H10B H -1.6016 -0.3711 -0.8156 0.135(5) Uiso 1 1 calc R . .
H10C H -1.6052 -0.3660 -0.9442 0.135(5) Uiso 1 1 calc R . .
C11B C -1.4837(3) -0.1617(4) -1.1348(3) 0.0587(9) Uani 1 1 d . . .
H11C H -1.5735 -0.1622 -1.1466 0.096(3) Uiso 1 1 calc R . .
H11D H -1.4800 -0.1616 -1.2115 0.096(3) Uiso 1 1 calc R . .
C12B C -1.3580(11) -0.2635(5) -1.2894(7) 0.107(3) Uani 1 1 d . . .
H12C H -1.4470 -0.2682 -1.3001 0.096(3) Uiso 1 1 calc R . .
H12D H -1.3244 -0.3078 -1.2924 0.096(3) Uiso 1 1 calc R . .
C13B C -1.3514(10) -0.2206(5) -1.3887(6) 0.109(3) Uani 1 1 d . . .
H13C H -1.2618 -0.2114 -1.3719 0.096(3) Uiso 1 1 calc R . .
H13D H -1.3863 -0.2463 -1.4612 0.096(3) Uiso 1 1 calc R . .
O1C O -1.2859(4) -0.0891(2) -1.1786(4) 0.0676(11) Uani 1 1 d . . .
C1C C -1.3189(6) -0.0661(3) -1.0876(5) 0.0551(13) Uani 1 1 d . . .
C2C C -1.4178(5) -0.0965(3) -1.0660(5) 0.0510(12) Uani 1 1 d . . .
C3C C -1.4525(5) -0.0701(3) -0.9776(5) 0.0632(15) Uani 1 1 d . . .
H3C H -1.5217 -0.0912 -0.9632 0.073(4) Uiso 1 1 calc R . .
C4C C -1.3905(6) -0.0143(3) -0.9099(5) 0.0614(15) Uani 1 1 d . . .
C5C C -1.2875(6) 0.0143(3) -0.9283(6) 0.0672(16) Uani 1 1 d . . .
H5C H -1.2421 0.0523 -0.8812 0.073(4) Uiso 1 1 calc R . .
C6C C -1.2480(6) -0.0126(3) -1.0178(5) 0.0556(13) Uani 1 1 d . . .
C7C C -1.4367(9) 0.0176(4) -0.8175(7) 0.092(2) Uani 1 1 d . . .
C8C C -1.5848(10) 0.0213(5) -0.8661(10) 0.112(3) Uani 1 1 d . . .
H8C1 H -1.6207 -0.0228 -0.8918 0.135(5) Uiso 1 1 calc R . .
H8C2 H -1.6161 0.0521 -0.9322 0.135(5) Uiso 1 1 calc R . .
H8C3 H -1.6106 0.0371 -0.8049 0.135(5) Uiso 1 1 calc R . .
C9C C -1.3816(16) -0.0249(8) -0.7075(10) 0.206(8) Uani 1 1 d . . .
H9C1 H -1.2885 -0.0218 -0.6742 0.135(5) Uiso 1 1 calc R . .
H9C2 H -1.4072 -0.0712 -0.7272 0.135(5) Uiso 1 1 calc R . .
H9C3 H -1.4137 -0.0090 -0.6505 0.135(5) Uiso 1 1 calc R . .
C10C C -1.3817(11) 0.0856(6) -0.7796(10) 0.171(5) Uani 1 1 d . . .
H10D H -1.4266 0.1074 -0.7372 0.135(5) Uiso 1 1 calc R . .
H10E H -1.3915 0.1121 -0.8482 0.135(5) Uiso 1 1 calc R . .
H10F H -1.2911 0.0817 -0.7287 0.135(5) Uiso 1 1 calc R . .
C11C C -1.1320(6) 0.0172(3) -1.0332(6) 0.0650(15) Uani 1 1 d . . .
H11E H -1.1337 0.0657 -1.0277 0.096(3) Uiso 1 1 calc R . .
H11F H -1.1352 0.0056 -1.1102 0.096(3) Uiso 1 1 calc R . .
C12C C -1.3660(9) -0.0598(4) -1.2943(6) 0.094(2) Uani 1 1 d . . .
H12E H -1.3417 -0.0135 -1.2978 0.096(3) Uiso 1 1 calc R . .
H12F H -1.4561 -0.0610 -1.3071 0.096(3) Uiso 1 1 calc R . .
C13C C -1.3450(15) -0.0992(5) -1.3828(10) 0.136(4) Uani 1 1 d . . .
H13E H -1.3701 -0.0733 -1.4548 0.096(3) Uiso 1 1 calc R . .
H13F H -1.2542 -0.1096 -1.3560 0.096(3) Uiso 1 1 calc R . .
O1D O -0.9779(3) -0.0859(2) -1.0768(3) 0.0649(11) Uani 1 1 d . . .
C1D C -0.9405(5) -0.0646(3) -0.9596(5) 0.0582(14) Uani 1 1 d . . .
C2D C -1.0026(6) -0.0114(3) -0.9332(6) 0.0564(14) Uani 1 1 d . . .
C3D C -0.9624(7) 0.0131(4) -0.8214(7) 0.081(2) Uani 1 1 d . . .
H3D H -1.0082 0.0505 -0.8062 0.073(4) Uiso 1 1 calc R . .
C4D C -0.8548(7) -0.0149(4) -0.7264(6) 0.0739(18) Uani 1 1 d . . .
C5D C -0.7962(7) -0.0705(4) -0.7567(7) 0.084(2) Uani 1 1 d . . .
H5D H -0.7237 -0.0916 -0.6945 0.073(4) Uiso 1 1 calc R . .
C6D C -0.8360(5) -0.0967(3) -0.8698(4) 0.0563(14) Uani 1 1 d . . .
C7D C -0.7970(10) 0.0066(4) -0.5956(8) 0.133(4) Uani 1 1 d D . .
C8D C -0.8901(12) 0.0635(12) -0.5881(12) 0.325(18) Uani 1 1 d . . .
H8D1 H -0.9787 0.0490 -0.6288 0.135(5) Uiso 1 1 calc R . .
H8D2 H -0.8763 0.1040 -0.6246 0.135(5) Uiso 1 1 calc R . .
H8D3 H -0.8727 0.0724 -0.5062 0.135(5) Uiso 1 1 calc R . .
C9D C -0.6700(11) 0.0394(8) -0.5729(9) 0.181(6) Uani 1 1 d . . .
H9D1 H -0.6265 0.0499 -0.4899 0.135(5) Uiso 1 1 calc R . .
H9D2 H -0.6845 0.0804 -0.6185 0.135(5) Uiso 1 1 calc R . .
H9D3 H -0.6172 0.0092 -0.5957 0.135(5) Uiso 1 1 calc R . .
C10D C -0.7850(13) -0.0508(6) -0.5077(7) 0.176(6) Uani 1 1 d D . .
H10G H -0.8688 -0.0708 -0.5267 0.135(5) Uiso 1 1 calc R . .
H10H H -0.7527 -0.0328 -0.4284 0.135(5) Uiso 1 1 calc R . .
H10I H -0.7260 -0.0845 -0.5129 0.135(5) Uiso 1 1 calc R . .
C11D C -0.7745(3) -0.1631(4) -0.8948(3) 0.0640(10) Uani 1 1 d . . .
H11G H -0.7858 -0.1639 -0.9765 0.096(3) Uiso 1 1 calc R . .
H11H H -0.6830 -0.1637 -0.8461 0.096(3) Uiso 1 1 calc R . .
C12D C -0.8998(9) -0.0535(4) -1.1361(6) 0.091(2) Uani 1 1 d . . .
H12G H -0.8107 -0.0489 -1.0815 0.096(3) Uiso 1 1 calc R . .
H12H H -0.9337 -0.0095 -1.1658 0.096(3) Uiso 1 1 calc R . .
C13D C -0.9107(10) -0.0994(6) -1.2352(8) 0.123(3) Uani 1 1 d . . .
H13G H -1.0010 -0.1085 -1.2812 0.096(3) Uiso 1 1 calc R . .
H13H H -0.8775 -0.0763 -1.2859 0.096(3) Uiso 1 1 calc R . .
O1 O -0.8447(3) -0.1619(4) -1.2006(3) 0.0893(9) Uani 1 1 d . . .
O2 O -1.4172(3) -0.1600(5) -1.4063(3) 0.1004(12) Uani 1 1 d . . .
C1G C -1.1264(12) -0.1513(11) -0.6168(7) 0.181(5) Uani 1 1 d D . .
N1G N -1.1211(9) -0.1539(9) -0.5267(6) 0.191(4) Uani 1 1 d . . .
Cl1G Cl -1.0740(8) -0.1948(4) -0.7680(8) 0.135(2) Uiso 0.33 1 d PD . .
Cl1' Cl -1.0868(7) -0.1420(4) -0.8066(6) 0.119(2) Uiso 0.33 1 d PD . .
Cl1" Cl -1.1623(7) -0.1851(3) -0.8283(6) 0.1185(18) Uiso 0.33 1 d PD . .
C2G' C -1.181(3) -0.2078(14) -0.7041(17) 0.42(4) Uiso 0.50 1 d PD . .
C2G C -1.1877(11) -0.1336(7) -0.7474(8) 0.101(4) Uiso 0.50 1 d PD . .
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'
Cl Cl 0.1484 0.1585 '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
C1A O1A C12A 114.9(5) . . ?
O1A C1A C2A 119.0(5) . . ?
O1A C1A C6A 119.9(5) . . ?
C2A C1A C6A 120.9(5) . . ?
C3A C2A C1A 118.3(6) . . ?
C3A C2A C11D 120.6(5) . . ?
C1A C2A C11D 121.0(5) . . ?
C4A C3A C2A 122.8(6) . . ?
C3A C4A C5A 118.3(6) . . ?
C3A C4A C7A 125.6(6) . . ?
C5A C4A C7A 116.0(6) . . ?
C4A C5A C6A 121.9(6) . . ?
C5A C6A C1A 117.0(6) . . ?
C5A C6A C11A 120.3(6) . . ?
C1A C6A C11A 122.7(5) . . ?
C91 C7A C8A 56.3(16) . . ?
C91 C7A C9A 46.1(15) . . ?
C8A C7A C9A 100.9(17) . . ?
C91 C7A C101 119.4(15) . . ?
C8A C7A C101 133.3(13) . . ?
C9A C7A C101 81.2(14) . . ?
C91 C7A C81 95.8(15) . . ?
C8A C7A C81 41.9(14) . . ?
C9A C7A C81 132.7(14) . . ?
C101 C7A C81 104.2(13) . . ?
C91 C7A C10A 131.7(14) . . ?
C8A C7A C10A 119.6(15) . . ?
C9A C7A C10A 101.7(13) . . ?
C101 C7A C10A 22.3(8) . . ?
C81 C7A C10A 83.7(11) . . ?
C91 C7A C4A 111.1(13) . . ?
C8A C7A C4A 116.5(8) . . ?
C9A C7A C4A 103.4(12) . . ?
C101 C7A C4A 108.0(9) . . ?
C81 C7A C4A 118.3(10) . . ?
C10A C7A C4A 111.3(7) . . ?
C81 C8A C91 125(2) . . ?
C81 C8A C7A 71.5(12) . . ?
C91 C8A C7A 58.0(16) . . ?
C91 C9A C7A 61.0(15) . . ?
C91 C9A C101 105.5(18) . . ?
C7A C9A C101 51.1(9) . . ?
C101 C10A C7A 83(3) . . ?
C8A C81 C7A 66.6(14) . . ?
C9A C91 C7A 72.9(17) . . ?
C9A C91 C8A 135(3) . . ?
C7A C91 C8A 65.7(15) . . ?
C10A C101 C7A 75(3) . . ?
C10A C101 C9A 119(3) . . ?
C7A C101 C9A 47.6(8) . . ?
C6A C11A C2B 111.1(5) . . ?
O1A C12A C13A 111.4(6) . . ?
O1 C13A C12A 108.2(6) . . ?
C1B O1B C12B 115.6(5) . . ?
O1B C1B C6B 118.2(5) . . ?
O1B C1B C2B 120.3(5) . . ?
C6B C1B C2B 121.5(5) . . ?
C1B C2B C3B 118.6(5) . . ?
C1B C2B C11A 121.7(5) . . ?
C3B C2B C11A 119.5(5) . . ?
C4B C3B C2B 123.3(6) . . ?
C3B C4B C5B 117.0(5) . . ?
C3B C4B C7B 123.1(6) . . ?
C5B C4B C7B 119.8(6) . . ?
C6B C5B C4B 122.5(5) . . ?
C5B C6B C1B 116.9(5) . . ?
C5B C6B C11B 120.4(4) . . ?
C1B C6B C11B 122.7(5) . . ?
C4B C7B C9B 114.6(9) . . ?
C4B C7B C10B 109.8(5) . . ?
C9B C7B C10B 107.0(8) . . ?
C4B C7B C8B 110.0(6) . . ?
C9B C7B C8B 118.1(9) . . ?
C10B C7B C8B 95.5(7) . . ?
C6B C11B C2C 111.0(2) . . ?
O1B C12B C13B 111.4(7) . . ?
O2 C13B C12B 114.6(7) . . ?
C1C O1C C12C 113.2(5) . . ?
C6C C1C C2C 121.1(5) . . ?
C6C C1C O1C 118.2(5) . . ?
C2C C1C O1C 120.6(5) . . ?
C1C C2C C3C 119.1(5) . . ?
C1C C2C C11B 120.0(4) . . ?
C3C C2C C11B 120.8(5) . . ?
C4C C3C C2C 122.3(5) . . ?
C3C C4C C5C 118.4(5) . . ?
C3C C4C C7C 121.7(5) . . ?
C5C C4C C7C 119.9(6) . . ?
C6C C5C C4C 120.5(6) . . ?
C1C C6C C5C 118.3(5) . . ?
C1C C6C C11C 121.9(5) . . ?
C5C C6C C11C 119.8(5) . . ?
C9C C7C C10C 104.9(10) . . ?
C9C C7C C8C 111.8(9) . . ?
C10C C7C C8C 109.4(8) . . ?
C9C C7C C4C 107.0(7) . . ?
C10C C7C C4C 112.3(6) . . ?
C8C C7C C4C 111.3(7) . . ?
C6C C11C C2D 109.5(5) . . ?
O1C C12C C13C 107.4(7) . . ?
O2 C13C C12C 111.1(9) . . ?
C1D O1D C12D 112.6(5) . . ?
C2D C1D C6D 120.4(5) . . ?
C2D C1D O1D 120.4(5) . . ?
C6D C1D O1D 119.1(5) . . ?
C3D C2D C1D 121.5(6) . . ?
C3D C2D C11C 119.2(5) . . ?
C1D C2D C11C 119.0(5) . . ?
C2D C3D C4D 121.7(6) . . ?
C3D C4D C5D 115.0(6) . . ?
C3D C4D C7D 128.3(7) . . ?
C5D C4D C7D 116.6(7) . . ?
C6D C5D C4D 124.3(7) . . ?
C5D C6D C1D 117.0(6) . . ?
C5D C6D C11D 121.4(5) . . ?
C1D C6D C11D 121.4(4) . . ?
C10D C7D C4D 114.5(6) . . ?
C10D C7D C9D 112.6(10) . . ?
C4D C7D C9D 106.7(6) . . ?
C10D C7D C8D 111.2(10) . . ?
C4D C7D C8D 104.4(9) . . ?
C9D C7D C8D 106.9(11) . . ?
C2A C11D C6D 110.4(3) . . ?
O1D C12D C13D 105.6(7) . . ?
O1 C13D C12D 115.2(7) . . ?
C13D O1 C13A 118.7(5) . . ?
C13B O2 C13C 118.6(6) . . ?
N1G C1G C2G' 122.4(17) . . ?
N1G C1G C2G 155.4(14) . . ?
C2G' C1G C2G 62.0(13) . . ?
Cl1" Cl1G Cl1' 65.6(7) . . ?
Cl1" Cl1G C2G' 72.1(8) . . ?
Cl1' Cl1G C2G' 109.9(11) . . ?
Cl1" Cl1G C2G 55.6(6) . . ?
Cl1' Cl1G C2G 58.5(6) . . ?
C2G' Cl1G C2G 51.7(10) . . ?
Cl1G Cl1' Cl1" 51.3(6) . . ?
Cl1G Cl1' C2G 84.1(8) . . ?
Cl1" Cl1' C2G 65.6(7) . . ?
Cl1G Cl1" Cl1' 63.1(6) . . ?
Cl1G Cl1" C2G 92.0(8) . . ?
Cl1' Cl1" C2G 70.9(6) . . ?
Cl1G Cl1" C2G' 73.8(8) . . ?
Cl1' Cl1" C2G' 109.6(8) . . ?
C2G Cl1" C2G' 57.6(11) . . ?
C1G C2G' C2G 59.4(7) . . ?
C1G C2G' Cl1" 106.7(9) . . ?
C2G C2G' Cl1" 56.2(8) . . ?
C1G C2G' Cl1G 93.3(9) . . ?
C2G C2G' Cl1G 69.2(7) . . ?
Cl1" C2G' Cl1G 34.1(4) . . ?
C1G C2G C2G' 58.6(6) . . ?
C1G C2G Cl1" 114.4(9) . . ?
C2G' C2G Cl1" 66.2(8) . . ?
C1G C2G Cl1' 111.0(8) . . ?
C2G' C2G Cl1' 96.4(10) . . ?
Cl1" C2G Cl1' 43.6(4) . . ?
C1G C2G Cl1G 87.1(7) . . ?
C2G' C2G Cl1G 59.1(8) . . ?
Cl1" C2G Cl1G 32.4(4) . . ?
Cl1' C2G Cl1G 37.5(4) . . ?
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
O1A C1A 1.368(6) . ?
O1A C12A 1.371(8) . ?
C1A C2A 1.412(8) . ?
C1A C6A 1.418(8) . ?
C2A C3A 1.383(8) . ?
C2A C11D 1.464(9) . ?
C3A C4A 1.365(10) . ?
C4A C5A 1.417(10) . ?
C4A C7A 1.571(10) . ?
C5A C6A 1.400(8) . ?
C6A C11A 1.476(9) . ?
C7A C91 1.39(3) . ?
C7A C8A 1.489(19) . ?
C7A C9A 1.513(5) . ?
C7A C101 1.59(2) . ?
C7A C81 1.538(10) . ?
C7A C10A 1.554(16) . ?
C8A C81 1.08(3) . ?
C8A C91 1.36(4) . ?
C9A C91 1.14(4) . ?
C9A C101 2.02(3) . ?
C10A C101 0.61(2) . ?
C11A C2B 1.534(8) . ?
C12A C13A 1.502(10) . ?
C13A O1 1.418(10) . ?
O1B C1B 1.368(6) . ?
O1B C12B 1.389(9) . ?
C1B C6B 1.408(7) . ?
C1B C2B 1.391(7) . ?
C2B C3B 1.372(8) . ?
C3B C4B 1.378(9) . ?
C4B C5B 1.404(8) . ?
C4B C7B 1.500(9) . ?
C5B C6B 1.402(7) . ?
C6B C11B 1.497(9) . ?
C7B C9B 1.407(14) . ?
C7B C10B 1.535(11) . ?
C7B C8B 1.650(12) . ?
C11B C2C 1.555(9) . ?
C12B C13B 1.511(12) . ?
C13B O2 1.377(11) . ?
O1C C1C 1.387(6) . ?
O1C C12C 1.462(8) . ?
C1C C6C 1.391(8) . ?
C1C C2C 1.379(8) . ?
C2C C3C 1.393(8) . ?
C3C C4C 1.387(8) . ?
C4C C5C 1.386(9) . ?
C4C C7C 1.559(10) . ?
C5C C6C 1.442(9) . ?
C6C C11C 1.510(8) . ?
C7C C9C 1.498(15) . ?
C7C C10C 1.473(13) . ?
C7C C8C 1.527(13) . ?
C11C C2D 1.584(9) . ?
C12C C13C 1.433(12) . ?
C13C O2 1.412(13) . ?
O1D C1D 1.392(7) . ?
O1D C12D 1.491(7) . ?
C1D C2D 1.370(8) . ?
C1D C6D 1.399(8) . ?
C2D C3D 1.351(9) . ?
C3D C4D 1.414(11) . ?
C4D C5D 1.405(10) . ?
C4D C7D 1.531(10) . ?
C5D C6D 1.378(8) . ?
C6D C11D 1.569(9) . ?
C7D C10D 1.532(9) . ?
C7D C9D 1.488(14) . ?
C7D C8D 1.564(17) . ?
C12D C13D 1.483(13) . ?
C13D O1 1.412(11) . ?
C1G N1G 1.085(9) . ?
C1G C2G' 1.498(5) . ?
C1G C2G 1.511(5) . ?
Cl1G Cl1" 0.990(9) . ?
Cl1G Cl1' 1.131(9) . ?
Cl1G C2G' 1.696(10) . ?
Cl1G C2G 1.848(14) . ?
Cl1' Cl1" 1.155(8) . ?
Cl1' C2G 1.584(9) . ?
Cl1" C2G 1.526(13) . ?
Cl1" C2G' 1.681(10) . ?
C2G' C2G 1.55(3) . ?
