#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:08:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179953 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/48/7024895.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_7024895
loop_
_publ_author_name
'Galletta, Michele'
'Baldini, Laura'
'Sansone, Francesco'
'Ugozzoli, Franco'
'Ungaro, Rocco'
'Casnati, Alessandro'
'Mariani, Mario'
_publ_section_title
;
 Calix[6]arene-picolinamide extractants for radioactive waste: effect of
 modification of the basicity of the pyridine N atom on the extraction
 efficiency and An/Ln separation.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2546
_journal_page_last               2553
_journal_paper_doi               10.1039/b922500p
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C53 H60 N6 O10 S'
_chemical_formula_weight         973.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.542(5)
_cell_angle_beta                 115.397(5)
_cell_angle_gamma                94.097(6)
_cell_formula_units_Z            2
_cell_length_a                   12.877(1)
_cell_length_b                   18.797(2)
_cell_length_c                   12.135(1)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      28
_cell_volume                     2544.6(4)
_computing_cell_refinement       'DIPCHIGE software Package 2004'
_computing_data_collection       'DIPCHIGE software Package 2004'
_computing_data_reduction        DIFAU92
_computing_molecular_graphics    'Accelrys DS-ViewerPro 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (C. Giacovazzo 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 1KeV
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       'Scintil counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0088
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            10027
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  1.06
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick column'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         9545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.012
_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          0.2604
_refine_ls_wR_factor_ref         0.2976
_reflns_number_gt                5375
_reflns_number_total             9545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922500p.txt
_cod_data_source_block           ligand
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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      P-1
_cod_database_code               7024895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1A C 0.4516(3) -0.09395(17) 0.2768(3) 0.0552(8) Uani 1 1 d .
C1B C 0.8043(3) 0.02014(17) 0.3701(3) 0.0540(8) Uani 1 1 d .
C1C C 0.8518(3) 0.11862(18) 0.1003(4) 0.0598(9) Uani 1 1 d .
C1G C 0.8587(7) 0.4182(5) 0.3782(8) 0.145(3) Uani 1 1 d .
H1G1 H 0.8259 0.3847 0.4094 0.174 Uiso 1 1 calc R
H1G2 H 0.7982 0.4247 0.3019 0.174 Uiso 1 1 calc R
H1G3 H 0.8925 0.4653 0.4411 0.174 Uiso 1 1 calc R
C2A C 0.5436(3) -0.03506(18) 0.3609(3) 0.0570(8) Uani 1 1 d .
C2B C 0.8691(3) 0.02291(18) 0.3043(3) 0.0583(8) Uani 1 1 d .
C2C C 0.8574(3) 0.12689(18) -0.0086(3) 0.0593(8) Uani 1 1 d .
C2G C 0.8802(7) 0.3160(4) 0.2064(7) 0.141(3) Uani 1 1 d .
H2G1 H 0.9250 0.2811 0.1872 0.169 Uiso 1 1 calc R
H2G2 H 0.8484 0.3395 0.1394 0.169 Uiso 1 1 calc R
H2G3 H 0.8175 0.2905 0.2143 0.169 Uiso 1 1 calc R
C3A C 0.5185(3) 0.03613(19) 0.3778(4) 0.0628(9) Uani 1 1 d .
H3A H 0.5801 0.0775 0.4353 0.075 Uiso 1 1 calc R
C3B C 0.8679(3) -0.0441(2) 0.2248(4) 0.0668(9) Uani 1 1 d .
H3B H 0.9132 -0.0443 0.1794 0.080 Uiso 1 1 calc R
C3C C 0.9570(3) 0.1152(2) -0.0216(4) 0.0662(9) Uani 1 1 d .
H3C H 0.9625 0.1207 -0.0958 0.079 Uiso 1 1 calc R
C4A C 0.4066(4) 0.04803(19) 0.3130(4) 0.0662(9) Uani 1 1 d .
H4A H 0.3905 0.0974 0.3265 0.079 Uiso 1 1 calc R
C4B C 0.8026(4) -0.1094(2) 0.2114(4) 0.0727(10) Uani 1 1 d .
H4B H 0.8022 -0.1546 0.1561 0.087 Uiso 1 1 calc R
C4C C 1.0499(3) 0.0952(2) 0.0732(4) 0.0684(10) Uani 1 1 d .
H4C H 1.1177 0.0855 0.0626 0.082 Uiso 1 1 calc R
C5A C 0.3178(3) -0.01061(19) 0.2288(4) 0.0616(8) Uani 1 1 d .
H5A H 0.2404 -0.0014 0.1835 0.074 Uiso 1 1 calc R
C5B C 0.7382(3) -0.11053(19) 0.2762(4) 0.0656(9) Uani 1 1 d .
H5B H 0.6926 -0.1566 0.2651 0.079 Uiso 1 1 calc R
C5C C 1.0436(3) 0.0897(2) 0.1797(4) 0.0641(9) Uani 1 1 d .
H5C H 1.1090 0.0776 0.2450 0.077 Uiso 1 1 calc R
C6A C 0.3378(3) -0.08304(18) 0.2080(3) 0.0582(8) Uani 1 1 d .
C6B C 0.7376(3) -0.04613(18) 0.3580(3) 0.0563(8) Uani 1 1 d .
C6C C 0.9451(3) 0.10088(18) 0.1977(3) 0.0598(8) Uani 1 1 d .
C7A C 0.4485(4) -0.20836(19) 0.3285(4) 0.0677(9) Uani 1 1 d .
H7A1 H 0.3692 -0.2082 0.3141 0.081 Uiso 1 1 calc R
H7A2 H 0.4992 -0.1869 0.4174 0.081 Uiso 1 1 calc R
C7B C 0.8921(3) 0.1164(2) 0.5657(3) 0.0670(10) Uani 1 1 d .
H7B1 H 0.9630 0.1263 0.5589 0.080 Uiso 1 1 calc R
H7B2 H 0.9014 0.0824 0.6165 0.080 Uiso 1 1 calc R
C7C C 0.6568(3) 0.0773(2) 0.0732(4) 0.0677(10) Uani 1 1 d .
H7C1 H 0.6812 0.0320 0.0893 0.081 Uiso 1 1 calc R
H7C2 H 0.6115 0.0688 -0.0167 0.081 Uiso 1 1 calc R
C8A C 0.4645(4) -0.2871(2) 0.2884(4) 0.0764(11) Uani 1 1 d .
H8A1 H 0.4563 -0.3138 0.3442 0.092 Uiso 1 1 calc R
H8A2 H 0.5426 -0.2861 0.2977 0.092 Uiso 1 1 calc R
C8B C 0.8662(4) 0.1875(2) 0.6253(4) 0.0754(11) Uani 1 1 d .
H8B1 H 0.9293 0.2092 0.7089 0.090 Uiso 1 1 calc R
H8B2 H 0.7964 0.1764 0.6337 0.090 Uiso 1 1 calc R
C8C C 0.5853(4) 0.1021(2) 0.1395(5) 0.0811(12) Uani 1 1 d .
H8C1 H 0.5218 0.0626 0.1156 0.097 Uiso 1 1 calc R
H8C2 H 0.6331 0.1136 0.2296 0.097 Uiso 1 1 calc R
C9A C 0.3789(4) -0.3281(2) 0.1538(5) 0.0863(13) Uani 1 1 d .
H9A1 H 0.3004 -0.3284 0.1425 0.104 Uiso 1 1 calc R
H9A2 H 0.3892 -0.3035 0.0966 0.104 Uiso 1 1 calc R
C9B C 0.8497(4) 0.2434(2) 0.5476(4) 0.0757(11) Uani 1 1 d .
H9B1 H 0.9201 0.2552 0.5406 0.091 Uiso 1 1 calc R
H9B2 H 0.7876 0.2213 0.4635 0.091 Uiso 1 1 calc R
C9C C 0.5375(5) 0.1693(3) 0.1060(5) 0.0948(14) Uani 1 1 d .
H9C1 H 0.6008 0.2078 0.1256 0.114 Uiso 1 1 calc R
H9C2 H 0.4865 0.1569 0.0165 0.114 Uiso 1 1 calc R
C10A C 0.3355(4) -0.4532(2) 0.0132(4) 0.0748(11) Uani 1 1 d .
C10B C 0.9028(4) 0.3661(2) 0.6976(4) 0.0728(10) Uani 1 1 d .
C10C C 0.5168(4) 0.2567(3) 0.2787(5) 0.0787(11) Uani 1 1 d .
C11A C 0.3653(4) -0.5295(2) 0.0049(4) 0.0681(9) Uani 1 1 d .
C11B C 0.8604(4) 0.4344(2) 0.7383(4) 0.0700(10) Uani 1 1 d .
C11C C 0.4291(3) 0.2806(2) 0.3253(4) 0.0672(9) Uani 1 1 d .
N2A N 0.4521(3) -0.53839(18) 0.1092(4) 0.0784(10) Uani 1 1 d .
N2B N 0.7452(3) 0.43250(19) 0.6815(4) 0.0807(10) Uani 1 1 d .
N2C N 0.3239(3) 0.23664(19) 0.2707(4) 0.0889(12) Uani 1 1 d .
C12A C 0.4759(5) -0.6071(2) 0.1024(5) 0.0896(14) Uani 1 1 d .
H12A H 0.5363 -0.6159 0.1764 0.108 Uiso 1 1 calc R
C12B C 0.7087(4) 0.4940(2) 0.7194(5) 0.0866(13) Uani 1 1 d .
H12B H 0.6262 0.4940 0.6801 0.104 Uiso 1 1 calc R
C12C C 0.2493(4) 0.2603(3) 0.3121(5) 0.0911(15) Uani 1 1 d .
H12C H 0.1745 0.2286 0.2778 0.109 Uiso 1 1 calc R
C13A C 0.4183(5) -0.6657(2) -0.0049(5) 0.0919(14) Uani 1 1 d .
H13A H 0.4392 -0.7137 -0.0056 0.110 Uiso 1 1 calc R
C13B C 0.7814(5) 0.5569(2) 0.8105(5) 0.0858(13) Uani 1 1 d .
H13B H 0.7504 0.5991 0.8349 0.103 Uiso 1 1 calc R
C13C C 0.2696(4) 0.3265(2) 0.3999(4) 0.0782(11) Uani 1 1 d .
H13C H 0.2095 0.3413 0.4217 0.094 Uiso 1 1 calc R
C14A C 0.3304(4) -0.6546(2) -0.1112(4) 0.0775(11) Uani 1 1 d .
C14B C 0.9005(5) 0.5579(2) 0.8664(4) 0.0814(12) Uani 1 1 d .
C14C C 0.3762(3) 0.3700(2) 0.4546(4) 0.0725(10) Uani 1 1 d .
C15A C 0.3025(4) -0.5846(2) -0.1079(4) 0.0696(10) Uani 1 1 d .
H15A H 0.2421 -0.5747 -0.1808 0.084 Uiso 1 1 calc R
C15B C 0.9409(4) 0.4952(2) 0.8294(4) 0.0801(11) Uani 1 1 d .
H15B H 1.0230 0.4941 0.8665 0.096 Uiso 1 1 calc R
C15C C 0.4601(3) 0.3463(2) 0.4161(4) 0.0747(11) Uani 1 1 d .
H15C H 0.5370 0.3757 0.4528 0.090 Uiso 1 1 calc R
C16A C 0.1944(5) -0.7056(3) -0.3303(5) 0.0962(15) Uani 1 1 d .
H16A H 0.1284 -0.6910 -0.3201 0.115 Uiso 1 1 calc R
H16B H 0.1693 -0.7519 -0.3949 0.115 Uiso 1 1 calc R
H16C H 0.2278 -0.6683 -0.3547 0.115 Uiso 1 1 calc R
C16B C 0.9415(7) 0.6815(3) 0.9966(6) 0.129(2) Uani 1 1 d .
H16D H 0.9018 0.7018 0.9268 0.155 Uiso 1 1 calc R
H16E H 1.0068 0.7180 1.0629 0.155 Uiso 1 1 calc R
H16F H 0.8885 0.6679 1.0282 0.155 Uiso 1 1 calc R
C16C C 0.3245(5) 0.4668(3) 0.5736(6) 0.1083(18) Uani 1 1 d .
H16G H 0.2504 0.4543 0.4989 0.130 Uiso 1 1 calc R
H16H H 0.3478 0.5197 0.6055 0.130 Uiso 1 1 calc R
H16I H 0.3177 0.4467 0.6371 0.130 Uiso 1 1 calc R
C20A C 0.6679(3) -0.0473(2) 0.4311(4) 0.0650(9) Uani 1 1 d .
H20A H 0.7077 -0.0095 0.5104 0.078 Uiso 1 1 calc R
H20B H 0.6651 -0.0943 0.4497 0.078 Uiso 1 1 calc R
C20B C 0.9389(4) 0.0954(2) 0.3165(4) 0.0663(9) Uani 1 1 d .
H20C H 1.0171 0.1016 0.3827 0.080 Uiso 1 1 calc R
H20D H 0.9047 0.1355 0.3421 0.080 Uiso 1 1 calc R
C20C C 0.7574(4) 0.1479(2) -0.1118(4) 0.0708(10) Uani 1 1 d .
H20E H 0.7232 0.1823 -0.0730 0.085 Uiso 1 1 calc R
H20F H 0.7881 0.1728 -0.1556 0.085 Uiso 1 1 calc R
N1A N 0.3983(3) -0.40421(17) 0.1257(4) 0.0835(11) Uani 1 1 d .
H1A H 0.4588 -0.4195 0.1912 0.100 Uiso 1 1 calc R
N1B N 0.8223(3) 0.31171(19) 0.6034(4) 0.0857(11) Uani 1 1 d .
H1B H 0.7420 0.3175 0.5702 0.103 Uiso 1 1 calc R
N1C N 0.4725(4) 0.1966(2) 0.1758(5) 0.0956(13) Uani 1 1 d .
H1C H 0.3947 0.1705 0.1472 0.115 Uiso 1 1 calc R
O1A O 0.4755(2) -0.16564(12) 0.2562(2) 0.0606(6) Uani 1 1 d .
O1B O 0.7950(2) 0.08557(12) 0.4422(2) 0.0579(6) Uani 1 1 d .
O1C O 0.7582(2) 0.13568(13) 0.1218(3) 0.0729(8) Uani 1 1 d .
O1G O 1.0413(4) 0.3554(5) 0.4439(5) 0.216(4) Uani 1 1 d .
O2A O 0.2583(4) -0.43893(17) -0.0779(4) 0.1130(14) Uani 1 1 d .
O2B O 1.0050(3) 0.36081(19) 0.7500(3) 0.1008(11) Uani 1 1 d .
O2C O 0.6161(3) 0.2899(2) 0.3300(4) 0.1038(11) Uani 1 1 d .
O3A O 0.2789(3) -0.71401(16) -0.2146(3) 0.1015(11) Uani 1 1 d .
O3B O 0.9827(4) 0.61701(17) 0.9546(4) 0.1108(12) Uani 1 1 d .
O3C O 0.4116(3) 0.4359(2) 0.5424(4) 0.1149(14) Uani 1 1 d .
S1G S 0.96823(17) 0.38142(13) 0.3455(2) 0.1411(7) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 '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
O1A C1A C2A 118.8(3) . .
O1A C1A C6A 118.9(3) . .
C2A C1A C6A 122.2(3) . .
C2B C1B O1B 119.8(3) . .
C2B C1B C6B 122.4(3) . .
O1B C1B C6B 117.6(3) . .
C2C C1C C6C 121.8(3) . .
C2C C1C O1C 120.5(3) . .
C6C C1C O1C 117.3(3) . .
C3A C2A C1A 117.9(3) . .
C3A C2A C20A 120.4(3) . .
C1A C2A C20A 121.7(3) . .
C1B C2B C3B 117.5(3) . .
C1B C2B C20B 121.7(3) . .
C3B C2B C20B 120.8(3) . .
C1C C2C C3C 118.7(3) . .
C1C C2C C20C 121.4(3) . .
C3C C2C C20C 119.9(4) . .
C2A C3A C4A 120.9(3) . .
C4B C3B C2B 120.9(4) . .
C2C C3C C4C 120.3(4) . .
C5A C4A C3A 120.2(3) . .
C5B C4B C3B 120.6(3) . .
C5C C4C C3C 119.8(3) . .
C4A C5A C6A 121.4(3) . .
C4B C5B C6B 121.2(3) . .
C4C C5C C6C 122.2(4) . .
C5A C6A C1A 117.3(3) . .
C5A C6A C20C 122.3(3) . 2_655
C1A C6A C20C 120.4(3) . 2_655
C5B C6B C1B 117.5(3) . .
C5B C6B C20A 121.3(3) . .
C1B C6B C20A 121.1(3) . .
C5C C6C C1C 117.1(4) . .
C5C C6C C20B 122.1(4) . .
C1C C6C C20B 120.8(3) . .
O1A C7A C8A 109.1(3) . .
O1B C7B C8B 107.1(3) . .
O1C C7C C8C 107.5(3) . .
C7A C8A C9A 113.6(3) . .
C7B C8B C9B 112.4(3) . .
C9C C8C C7C 110.9(4) . .
N1A C9A C8A 109.5(3) . .
N1B C9B C8B 112.7(4) . .
N1C C9C C8C 111.4(4) . .
O2A C10A N1A 123.8(4) . .
O2A C10A C11A 121.5(4) . .
N1A C10A C11A 114.7(4) . .
O2B C10B N1B 122.2(4) . .
O2B C10B C11B 121.6(4) . .
N1B C10B C11B 116.2(4) . .
O2C C10C N1C 124.4(4) . .
O2C C10C C11C 121.3(4) . .
N1C C10C C11C 114.3(4) . .
N2A C11A C15A 125.0(3) . .
N2A C11A C10A 116.3(4) . .
C15A C11A C10A 118.7(4) . .
N2B C11B C15B 123.9(4) . .
N2B C11B C10B 117.0(3) . .
C15B C11B C10B 119.2(4) . .
N2C C11C C15C 124.0(4) . .
N2C C11C C10C 117.4(4) . .
C15C C11C C10C 118.6(4) . .
C11A N2A C12A 116.0(4) . .
C11B N2B C12B 116.2(4) . .
C12C N2C C11C 115.4(4) . .
N2A C12A C13A 123.4(4) . .
N2B C12B C13B 124.3(5) . .
N2C C12C C13C 125.6(4) . .
C14A C13A C12A 119.2(4) . .
C12B C13B C14B 118.3(4) . .
C14C C13C C12C 118.2(4) . .
C13A C14A O3A 116.3(4) . .
C13A C14A C15A 119.2(4) . .
O3A C14A C15A 124.4(4) . .
O3B C14B C15B 116.7(5) . .
O3B C14B C13B 124.7(4) . .
C15B C14B C13B 118.6(4) . .
O3C C14C C13C 126.3(4) . .
O3C C14C C15C 115.3(4) . .
C13C C14C C15C 118.4(4) . .
C11A C15A C14A 117.1(4) . .
C14B C15B C11B 118.6(4) . .
C11C C15C C14C 118.4(4) . .
C6B C20A C2A 113.6(3) . .
C2B C20B C6C 114.8(3) . .
C6A C20C C2C 114.5(3) 2_655 .
C10A N1A C9A 122.8(4) . .
C10B N1B C9B 123.1(4) . .
C10C N1C C9C 123.4(4) . .
C1A O1A C7A 113.5(3) . .
C1B O1B C7B 115.8(2) . .
C1C O1C C7C 118.1(2) . .
C14A O3A C16A 119.7(3) . .
C14B O3B C16B 117.1(5) . .
C14C O3C C16C 117.4(4) . .
O1G S1G C2G 116.1(5) . .
O1G S1G C1G 110.7(4) . .
C2G S1G C1G 98.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A O1A 1.397(4) .
C1A C2A 1.399(5) .
C1A C6A 1.398(5) .
C1B C2B 1.386(5) .
C1B O1B 1.391(4) .
C1B C6B 1.403(5) .
C1C C2C 1.395(5) .
C1C C6C 1.400(5) .
C1C O1C 1.384(4) .
C1G S1G 1.768(7) .
C2A C3A 1.392(5) .
C2A C20A 1.520(5) .
C2B C3B 1.405(5) .
C2B C20B 1.519(5) .
C2C C3C 1.384(5) .
C2C C20C 1.512(5) .
C2G S1G 1.704(7) .
C3A C4A 1.377(5) .
C3B C4B 1.373(6) .
C3C C4C 1.402(6) .
C4A C5A 1.376(5) .
C4B C5B 1.368(6) .
C4C C5C 1.354(6) .
C5A C6A 1.393(5) .
C5B C6B 1.391(5) .
C5C C6C 1.400(5) .
C6A C20C 1.514(5) 2_655
C6B C20A 1.511(5) .
C6C C20B 1.503(5) .
C7A O1A 1.437(5) .
C7A C8A 1.512(5) .
C7B O1B 1.435(4) .
C7B C8B 1.507(5) .
C7C O1C 1.452(4) .
C7C C8C 1.499(6) .
C8A C9A 1.505(6) .
C8B C9B 1.527(6) .
C8C C9C 1.503(6) .
C9A N1A 1.463(4) .
C9B N1B 1.457(5) .
C9C N1C 1.470(6) .
C10A O2A 1.228(5) .
C10A N1A 1.329(5) .
C10A C11A 1.505(5) .
C10B O2B 1.215(5) .
C10B N1B 1.323(5) .
C10B C11B 1.498(6) .
C10C O2C 1.202(5) .
C10C N1C 1.359(6) .
C10C C11C 1.519(6) .
C11A N2A 1.336(5) .
C11A C15A 1.384(6) .
C11B N2B 1.335(5) .
C11B C15B 1.379(6) .
C11C N2C 1.338(5) .
C11C C15C 1.364(6) .
N2A C12A 1.343(5) .
N2B C12B 1.343(5) .
N2C C12C 1.323(6) .
C12A C13A 1.375(7) .
C12B C13B 1.372(6) .
C12C C13C 1.375(6) .
C13A C14A 1.373(6) .
C13B C14B 1.382(7) .
C13C C14C 1.348(6) .
C14A O3A 1.354(5) .
C14A C15A 1.386(5) .
C14B O3B 1.358(5) .
C14B C15B 1.385(6) .
C14C O3C 1.344(5) .
C14C C15C 1.411(6) .
C16A O3A 1.411(6) .
C16B O3B 1.438(7) .
C16C O3C 1.449(6) .
C20C C6A 1.514(5) 2_655
O1G S1G 1.381(6) .
