#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/52/1515263.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_1515263
loop_
_publ_author_name
'Park, Jung Su'
'Bejger, Christopher'
'Larsen, Karina R.'
'Nielsen, Kent A.'
'Jana, Atanu'
'Lynch, Vincent M.'
'Jeppesen, Jan O.'
'Kim, Dongho'
'Sessler, Jonathan L.'
_publ_section_title
;
 Synthesis and recognition properties of higher order tetrathiafulvalene
 (TTF) calix[n]pyrroles (n = 4--6)
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2685
_journal_paper_doi               10.1039/c2sc20636f
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety
'C90 H66 N4 S24, Cl 1-, C16 H36 N 1+, 4 C H2 Cl2'
_chemical_formula_sum            'C110 H110 Cl9 N7 S24'
_chemical_formula_weight         2618.54
_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                 129.585(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.769(2)
_cell_length_b                   20.0818(12)
_cell_length_c                   24.852(2)
_cell_measurement_reflns_used    11369
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.0
_cell_volume                     12219.2(15)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.156
_diffrn_reflns_av_sigmaI/netI    0.3699
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            86545
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10665
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.2891
_refine_ls_R_factor_gt           0.1086
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2479
_reflns_number_gt                3192
_reflns_number_total             10665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20636f.txt
_cod_data_source_block           calix6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        12219.2(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1515263
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
S1 S 0.36281(13) 0.24316(14) 0.52554(18) 0.0830(10) Uani 1 1 d U
S2 S 0.35312(12) 0.35717(14) 0.59545(18) 0.0794(10) Uani 1 1 d U
S3 S 0.29890(13) 0.14871(14) 0.55282(18) 0.0817(10) Uani 1 1 d U
S4 S 0.28805(13) 0.25731(14) 0.62442(18) 0.0829(10) Uani 1 1 d U
S5 S 0.29510(11) 0.59813(14) 0.51630(16) 0.0708(9) Uani 1 1 d U
S6 S 0.26964(11) 0.68002(14) 0.39810(16) 0.0686(9) Uani 1 1 d U
S7 S 0.19467(11) 0.66646(15) 0.49653(16) 0.0726(9) Uani 1 1 d U
S8 S 0.16859(12) 0.74555(15) 0.37845(16) 0.0773(10) Uani 1 1 d U
S9 S 0.38258(12) 0.81925(14) 0.36985(17) 0.0772(10) Uani 1 1 d U
S10 S 0.50267(12) 0.84913(13) 0.46811(17) 0.0796(10) Uani 1 1 d U
S11 S 0.36124(14) 0.96959(17) 0.3101(2) 0.1041(12) Uani 1 1 d U
S12 S 0.48072(13) 0.99464(14) 0.40725(17) 0.0833(10) Uani 1 1 d U
N1 N 0.4225(3) 0.4095(4) 0.5153(4) 0.066(2) Uani 1 1 d U
H1N H 0.4388 0.4356 0.5052 0.079 Uiso 1 1 calc R
N2 N 0.3969(3) 0.5679(4) 0.4800(5) 0.072(3) Uani 1 1 d U
H2N H 0.4249 0.5505 0.4856 0.087 Uiso 1 1 calc R
N3 N 0.4715(4) 0.6575(4) 0.4617(4) 0.061(2) Uani 1 1 d U
H3N H 0.4788 0.6150 0.4719 0.073 Uiso 1 1 calc R
C1 C 0.4103(4) 0.3450(5) 0.4963(5) 0.055(3) Uani 1 1 d U
C2 C 0.3870(4) 0.3240(5) 0.5244(6) 0.068(3) Uani 1 1 d U
C3 C 0.3830(4) 0.3749(5) 0.5586(5) 0.059(3) Uani 1 1 d U
C4 C 0.4059(4) 0.4298(5) 0.5532(6) 0.062(3) Uani 1 1 d U
C5 C 0.3376(4) 0.2745(5) 0.5674(5) 0.068(3) Uani 1 1 d U
C6 C 0.3106(4) 0.2327(5) 0.5787(5) 0.073(3) Uani 1 1 d U
C7 C 0.2704(4) 0.1273(5) 0.5915(6) 0.064(3) Uani 1 1 d U
C8 C 0.2518(4) 0.0644(5) 0.5892(6) 0.069(3) Uani 1 1 d U
H8 H 0.2539 0.0299 0.5648 0.083 Uiso 1 1 calc R
C9 C 0.2307(4) 0.0508(6) 0.6211(6) 0.072(3) Uani 1 1 d U
H9 H 0.2178 0.0074 0.6189 0.087 Uiso 1 1 calc R
C10 C 0.2282(4) 0.1003(6) 0.6561(6) 0.072(3) Uani 1 1 d U
H10 H 0.2136 0.0900 0.6787 0.087 Uiso 1 1 calc R
C11 C 0.2460(4) 0.1659(6) 0.6612(5) 0.068(3) Uani 1 1 d U
H11 H 0.2439 0.2001 0.6858 0.082 Uiso 1 1 calc R
C12 C 0.2671(4) 0.1762(5) 0.6269(6) 0.066(3) Uani 1 1 d U
C13 C 0.4154(4) 0.5002(5) 0.5820(6) 0.059(3) Uani 1 1 d U
C14 C 0.3983(4) 0.5056(5) 0.6268(6) 0.076(3) Uani 1 1 d U
H14A H 0.4005 0.5522 0.6400 0.114 Uiso 1 1 calc R
H14B H 0.4228 0.4785 0.6690 0.114 Uiso 1 1 calc R
H14C H 0.3608 0.4895 0.6003 0.114 Uiso 1 1 calc R
C15 C 0.4786(4) 0.5173(5) 0.6318(6) 0.080(4) Uani 1 1 d U
H15A H 0.4927 0.5092 0.6069 0.120 Uiso 1 1 calc R
H15B H 0.4981 0.4890 0.6734 0.120 Uiso 1 1 calc R
H15C H 0.4840 0.5642 0.6457 0.120 Uiso 1 1 calc R
C16 C 0.3832(4) 0.5511(5) 0.5216(6) 0.069(3) Uani 1 1 d U
C17 C 0.3376(4) 0.5899(5) 0.4944(6) 0.055(3) Uani 1 1 d U
C18 C 0.3255(4) 0.6271(5) 0.4400(6) 0.054(3) Uani 1 1 d U
C19 C 0.3629(4) 0.6138(5) 0.4300(6) 0.059(3) Uani 1 1 d U
C20 C 0.2539(4) 0.6569(5) 0.4516(5) 0.058(3) Uani 1 1 d U
C21 C 0.2101(4) 0.6851(5) 0.4424(5) 0.061(3) Uani 1 1 d U
C22 C 0.1354(4) 0.7167(5) 0.4501(6) 0.056(3) Uani 1 1 d U
C23 C 0.1016(4) 0.7215(5) 0.4686(5) 0.064(3) Uani 1 1 d U
H23 H 0.1103 0.6974 0.5074 0.077 Uiso 1 1 calc R
C24 C 0.0567(4) 0.7609(5) 0.4305(6) 0.058(3) Uani 1 1 d U
H24 H 0.0345 0.7660 0.4434 0.070 Uiso 1 1 calc R
C25 C 0.0440(4) 0.7923(5) 0.3746(6) 0.068(3) Uani 1 1 d U
H25 H 0.0114 0.8180 0.3471 0.081 Uiso 1 1 calc R
C26 C 0.0762(4) 0.7896(5) 0.3544(5) 0.057(3) Uani 1 1 d U
H26 H 0.0661 0.8126 0.3143 0.069 Uiso 1 1 calc R
C27 C 0.1231(4) 0.7521(5) 0.3951(6) 0.049(3) Uani 1 1 d U
C28 C 0.3693(5) 0.6395(5) 0.3795(6) 0.066(3) Uani 1 1 d U
C29 C 0.3207(4) 0.6803(5) 0.3229(5) 0.074(3) Uani 1 1 d U
H29A H 0.2877 0.6529 0.2980 0.112 Uiso 1 1 calc R
H29B H 0.3259 0.6958 0.2901 0.112 Uiso 1 1 calc R
H29C H 0.3169 0.7187 0.3438 0.112 Uiso 1 1 calc R
C30 C 0.3742(4) 0.5809(5) 0.3419(6) 0.092(4) Uani 1 1 d U
H30A H 0.3422 0.5519 0.3189 0.138 Uiso 1 1 calc R
H30B H 0.4073 0.5551 0.3765 0.138 Uiso 1 1 calc R
H30C H 0.3762 0.5991 0.3070 0.138 Uiso 1 1 calc R
C31 C 0.4205(4) 0.6823(6) 0.4170(6) 0.062(3) Uani 1 1 d U
C32 C 0.4267(4) 0.7509(6) 0.4140(6) 0.067(3) Uani 1 1 d U
C33 C 0.4823(4) 0.7669(5) 0.4607(5) 0.063(3) Uani 1 1 d U
C34 C 0.5105(4) 0.7059(6) 0.4895(6) 0.070(3) Uani 1 1 d U
C35 C 0.4367(4) 0.8749(5) 0.4007(6) 0.075(3) Uani 1 1 d U
C36 C 0.4262(4) 0.9376(6) 0.3743(6) 0.074(3) Uani 1 1 d U
C37 C 0.3854(5) 1.0486(6) 0.3118(6) 0.084(4) Uani 1 1 d U
C38 C 0.3484(5) 1.0962(7) 0.2675(6) 0.094(4) Uani 1 1 d U
H38 H 0.3104 1.0870 0.2361 0.113 Uiso 1 1 calc R
C39 C 0.3692(6) 1.1617(6) 0.2701(6) 0.100(4) Uani 1 1 d U
H39 H 0.3452 1.1976 0.2430 0.120 Uiso 1 1 calc R
C40 C 0.4245(5) 1.1699(6) 0.3129(6) 0.090(4) Uani 1 1 d U
H40 H 0.4390 1.2117 0.3138 0.108 Uiso 1 1 calc R
C41 C 0.4592(5) 1.1203(6) 0.3540(6) 0.086(4) Uani 1 1 d U
H41 H 0.4975 1.1276 0.3827 0.103 Uiso 1 1 calc R
C42 C 0.4402(5) 1.0591(6) 0.3551(6) 0.075(3) Uani 1 1 d U
C43 C 0.5714(5) 0.6888(6) 0.5402(7) 0.083(4) Uani 1 1 d U
C44 C 0.5844(4) 0.6460(5) 0.5992(6) 0.091(4) Uani 1 1 d U
H44A H 0.5768 0.6710 0.6260 0.137 Uiso 1 1 calc R
H44B H 0.6231 0.6334 0.6299 0.137 Uiso 1 1 calc R
H44C H 0.5618 0.6057 0.5800 0.137 Uiso 1 1 calc R
C45 C 0.6067(4) 0.7567(5) 0.5748(5) 0.081(4) Uani 1 1 d U
H45A H 0.5982 0.7866 0.5378 0.121 Uiso 1 1 calc R
H45B H 0.6458 0.7460 0.6060 0.121 Uiso 1 1 calc R
H45C H 0.5977 0.7787 0.6015 0.121 Uiso 1 1 calc R
N1A N 0.0000 0.3732(6) 0.2500 0.073(4) Uani 1 2 d SU
C1A C 0.0496(5) 0.4165(6) 0.3082(6) 0.090(4) Uani 1 1 d U
H1AA H 0.0381 0.4458 0.3287 0.108 Uiso 1 1 calc R
H1AB H 0.0787 0.3867 0.3456 0.108 Uiso 1 1 calc R
C2A C 0.0733(5) 0.4596(6) 0.2823(6) 0.090(4) Uani 1 1 d U
H2AA H 0.0938 0.4314 0.2734 0.108 Uiso 1 1 calc R
H2AB H 0.0433 0.4819 0.2381 0.108 Uiso 1 1 calc R
C3A C 0.1103(5) 0.5104(6) 0.3366(7) 0.107(4) Uani 1 1 d U
H3AA H 0.1363 0.5265 0.3302 0.129 Uiso 1 1 calc R
H3AB H 0.1316 0.4900 0.3836 0.129 Uiso 1 1 calc R
C4A C 0.0759(6) 0.5703(7) 0.3308(7) 0.157(6) Uani 1 1 d U
H4AA H 0.0518 0.5870 0.2827 0.236 Uiso 1 1 calc R
H4AB H 0.1005 0.6059 0.3625 0.236 Uiso 1 1 calc R
H4AC H 0.0538 0.5553 0.3434 0.236 Uiso 1 1 calc R
C5A C 0.0131(4) 0.3284(5) 0.2118(5) 0.075(3) Uani 1 1 d U
H5AA H -0.0194 0.3008 0.1772 0.090 Uiso 1 1 calc R
H5AB H 0.0200 0.3571 0.1859 0.090 Uiso 1 1 calc R
C6A C 0.0615(5) 0.2829(6) 0.2591(6) 0.084(4) Uani 1 1 d U
H6AA H 0.0956 0.3094 0.2871 0.101 Uiso 1 1 calc R
H6AB H 0.0584 0.2596 0.2915 0.101 Uiso 1 1 calc R
C7A C 0.0637(5) 0.2319(6) 0.2154(6) 0.089(4) Uani 1 1 d U
H7AA H 0.0563 0.2548 0.1748 0.107 Uiso 1 1 calc R
H7AB H 0.1010 0.2131 0.2438 0.107 Uiso 1 1 calc R
C8A C 0.0249(5) 0.1779(6) 0.1904(6) 0.100(4) Uani 1 1 d U
H8AA H 0.0320 0.1550 0.2303 0.150 Uiso 1 1 calc R
H8AB H 0.0288 0.1463 0.1638 0.150 Uiso 1 1 calc R
H8AC H -0.0123 0.1959 0.1603 0.150 Uiso 1 1 calc R
C1B C 0.2973(7) 0.5976(9) 0.6696(9) 0.188(7) Uani 1 1 d U
H1BA H 0.2917 0.6182 0.6292 0.226 Uiso 1 1 calc R
H1BB H 0.2764 0.5554 0.6537 0.226 Uiso 1 1 calc R
Cl1 Cl 0.5000 0.5000 0.5000 0.117(2) Uani 1 2 d SU
Cl1B Cl 0.2738(2) 0.6512(3) 0.7005(3) 0.217(3) Uani 1 1 d U
Cl2B Cl 0.3682(2) 0.5808(3) 0.7370(2) 0.208(3) Uani 1 1 d U
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'
S S 0.1246 0.1234 '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
C5 S1 C2 92.6(5) . .
C3 S2 C5 95.5(5) . .
C7 S3 C6 95.6(5) . .
C6 S4 C12 94.7(5) . .
C20 S5 C17 93.0(5) . .
C18 S6 C20 93.5(5) . .
C21 S7 C22 94.6(5) . .
C27 S8 C21 95.5(5) . .
C35 S9 C32 93.1(5) . .
C35 S10 C33 92.4(5) . .
C36 S11 C37 93.8(6) . .
C42 S12 C36 95.6(6) . .
C1 N1 C4 111.5(8) . .
C19 N2 C16 113.6(9) . .
C31 N3 C34 112.4(9) . .
N1 C1 C2 104.3(9) . .
N1 C1 C43 120.4(10) . 5_666
C2 C1 C43 134.9(11) . 5_666
C1 C2 C3 112.1(10) . .
C1 C2 S1 131.3(10) . .
C3 C2 S1 116.6(9) . .
C4 C3 C2 105.7(9) . .
C4 C3 S2 136.3(9) . .
C2 C3 S2 118.0(9) . .
C3 C4 N1 106.4(9) . .
C3 C4 C13 131.1(10) . .
N1 C4 C13 122.5(10) . .
C6 C5 S2 124.3(8) . .
C6 C5 S1 118.9(8) . .
S2 C5 S1 116.7(6) . .
C5 C6 S3 122.3(9) . .
C5 C6 S4 122.3(8) . .
S3 C6 S4 115.3(6) . .
C12 C7 C8 118.5(10) . .
C12 C7 S3 117.3(8) . .
C8 C7 S3 124.2(9) . .
C9 C8 C7 121.3(11) . .
C8 C9 C10 118.8(11) . .
C9 C10 C11 124.0(10) . .
C12 C11 C10 113.9(10) . .
C7 C12 C11 123.5(10) . .
C7 C12 S4 116.8(9) . .
C11 C12 S4 119.6(9) . .
C14 C13 C4 110.7(8) . .
C14 C13 C16 109.9(8) . .
C4 C13 C16 110.3(9) . .
C14 C13 C15 106.1(9) . .
C4 C13 C15 109.9(8) . .
C16 C13 C15 109.9(8) . .
C17 C16 N2 103.0(9) . .
C17 C16 C13 133.3(11) . .
N2 C16 C13 123.7(9) . .
C18 C17 C16 109.7(9) . .
C18 C17 S5 117.9(8) . .
C16 C17 S5 132.4(10) . .
C19 C18 C17 109.8(9) . .
C19 C18 S6 132.7(9) . .
C17 C18 S6 117.5(8) . .
N2 C19 C18 103.9(9) . .
N2 C19 C28 123.4(10) . .
C18 C19 C28 132.7(10) . .
C21 C20 S5 121.3(8) . .
C21 C20 S6 120.6(8) . .
S5 C20 S6 118.1(6) . .
C20 C21 S7 122.3(8) . .
C20 C21 S8 122.2(8) . .
S7 C21 S8 115.4(6) . .
C27 C22 C23 120.1(9) . .
C27 C22 S7 117.2(8) . .
C23 C22 S7 122.7(9) . .
C24 C23 C22 119.4(10) . .
C23 C24 C25 119.4(10) . .
C24 C25 C26 123.4(10) . .
C27 C26 C25 117.1(10) . .
C22 C27 C26 120.5(9) . .
C22 C27 S8 116.8(8) . .
C26 C27 S8 122.7(9) . .
C19 C28 C31 110.3(9) . .
C19 C28 C29 111.5(9) . .
C31 C28 C29 108.9(9) . .
C19 C28 C30 111.1(9) . .
C31 C28 C30 108.4(9) . .
C29 C28 C30 106.5(9) . .
N3 C31 C32 105.8(9) . .
N3 C31 C28 123.4(10) . .
C32 C31 C28 130.9(10) . .
C31 C32 C33 109.1(9) . .
C31 C32 S9 135.9(9) . .
C33 C32 S9 114.9(9) . .
C34 C33 C32 106.2(9) . .
C34 C33 S10 134.0(9) . .
C32 C33 S10 119.6(8) . .
N3 C34 C33 106.3(9) . .
N3 C34 C43 121.3(10) . .
C33 C34 C43 132.3(11) . .
C36 C35 S10 121.2(9) . .
C36 C35 S9 120.3(9) . .
S10 C35 S9 118.4(6) . .
C35 C36 S11 124.7(9) . .
C35 C36 S12 120.3(9) . .
S11 C36 S12 115.0(6) . .
C38 C37 C42 122.7(11) . .
C38 C37 S11 118.5(10) . .
C42 C37 S11 118.8(9) . .
C37 C38 C39 117.7(12) . .
C40 C39 C38 117.8(12) . .
C41 C40 C39 121.8(12) . .
C40 C41 C42 121.2(12) . .
C37 C42 C41 118.7(11) . .
C37 C42 S12 116.8(9) . .
C41 C42 S12 124.5(10) . .
C44 C43 C1 110.7(10) . 5_666
C44 C43 C34 110.4(9) . .
C1 C43 C34 111.9(10) 5_666 .
C44 C43 C45 107.2(10) . .
C1 C43 C45 107.1(9) 5_666 .
C34 C43 C45 109.4(10) . .
C5A N1A C5A 108.7(11) 2 .
C5A N1A C1A 105.3(6) 2 .
C5A N1A C1A 112.7(6) . .
C5A N1A C1A 112.7(6) 2 2
C5A N1A C1A 105.3(6) . 2
C1A N1A C1A 112.1(12) . 2
C2A C1A N1A 113.8(9) . .
C3A C2A C1A 108.8(10) . .
C2A C3A C4A 109.8(11) . .
C6A C5A N1A 114.5(8) . .
C7A C6A C5A 109.8(9) . .
C8A C7A C6A 113.2(10) . .
Cl1B C1B Cl2B 110.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C5 1.785(10) .
S1 C2 1.804(10) .
S2 C3 1.724(10) .
S2 C5 1.746(11) .
S3 C7 1.743(11) .
S3 C6 1.759(11) .
S4 C6 1.756(11) .
S4 C12 1.776(11) .
S5 C20 1.734(10) .
S5 C17 1.756(10) .
S6 C18 1.735(10) .
S6 C20 1.756(10) .
S7 C21 1.742(10) .
S7 C22 1.769(10) .
S8 C27 1.742(9) .
S8 C21 1.751(10) .
S9 C35 1.765(11) .
S9 C32 1.758(11) .
S10 C35 1.729(11) .
S10 C33 1.740(10) .
S11 C36 1.738(11) .
S11 C37 1.751(12) .
S12 C42 1.699(12) .
S12 C36 1.782(11) .
N1 C1 1.347(11) .
N1 C4 1.402(11) .
N2 C19 1.360(11) .
N2 C16 1.396(12) .
N3 C31 1.346(11) .
N3 C34 1.367(12) .
C1 C2 1.368(12) .
C1 C43 1.516(14) 5_666
C2 C3 1.386(12) .
C3 C4 1.373(12) .
C4 C13 1.525(13) .
C5 C6 1.350(12) .
C7 C12 1.367(13) .
C7 C8 1.381(12) .
C8 C9 1.352(13) .
C9 C10 1.356(13) .
C10 C11 1.408(13) .
C11 C12 1.394(13) .
C13 C14 1.521(12) .
C13 C16 1.544(13) .
C13 C15 1.586(13) .
C16 C17 1.384(12) .
C17 C18 1.370(12) .
C18 C19 1.385(12) .
C19 C28 1.487(13) .
C20 C21 1.379(12) .
C22 C27 1.359(12) .
C22 C23 1.414(12) .
C23 C24 1.354(12) .
C24 C25 1.333(12) .
C25 C26 1.398(12) .
C26 C27 1.375(11) .
C28 C31 1.522(13) .
C28 C29 1.505(12) .
C28 C30 1.571(13) .
C31 C32 1.401(13) .
C32 C33 1.399(12) .
C33 C34 1.414(13) .
C34 C43 1.530(14) .
C35 C36 1.360(12) .
C37 C38 1.363(14) .
C37 C42 1.358(13) .
C38 C39 1.455(15) .
C39 C40 1.365(14) .
C40 C41 1.347(14) .
C41 C42 1.376(13) .
C43 C44 1.512(14) .
C43 C1 1.516(14) 5_666
C43 C45 1.622(14) .
N1A C5A 1.544(11) 2
N1A C5A 1.544(11) .
N1A C1A 1.557(12) .
N1A C1A 1.557(11) 2
C1A C2A 1.530(14) .
C2A C3A 1.491(14) .
C3A C4A 1.569(15) .
C5A C6A 1.509(13) .
C6A C7A 1.526(13) .
C7A C8A 1.452(13) .
C1B Cl1B 1.745(18) .
C1B Cl2B 1.785(18) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1N Cl1 0.88 2.40 3.272(8) 168
N2 H2N Cl1 0.88 2.40 3.279(8) 178
N3 H3N Cl1 0.88 2.38 3.261(8) 179
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 N1 C1 C2 -1.6(11) . .
C4 N1 C1 C43 -175.2(9) . 5_666
N1 C1 C2 C3 1.8(12) . .
C43 C1 C2 C3 174.0(11) 5_666 .
N1 C1 C2 S1 -176.6(8) . .
C43 C1 C2 S1 -4(2) 5_666 .
C5 S1 C2 C1 -175.9(11) . .
C5 S1 C2 C3 5.7(9) . .
C1 C2 C3 C4 -1.4(12) . .
S1 C2 C3 C4 177.3(7) . .
C1 C2 C3 S2 178.7(7) . .
S1 C2 C3 S2 -2.6(12) . .
C5 S2 C3 C4 178.1(12) . .
C5 S2 C3 C2 -2.1(9) . .
C2 C3 C4 N1 0.4(11) . .
S2 C3 C4 N1 -179.8(8) . .
C2 C3 C4 C13 -177.8(10) . .
S2 C3 C4 C13 2.0(19) . .
C1 N1 C4 C3 0.8(12) . .
C1 N1 C4 C13 179.2(9) . .
C3 S2 C5 C6 -177.5(10) . .
C3 S2 C5 S1 6.2(7) . .
C2 S1 C5 C6 176.3(9) . .
C2 S1 C5 S2 -7.1(7) . .
S2 C5 C6 S3 -176.9(6) . .
S1 C5 C6 S3 -0.6(14) . .
S2 C5 C6 S4 -0.5(15) . .
S1 C5 C6 S4 175.8(6) . .
C7 S3 C6 C5 174.2(10) . .
C7 S3 C6 S4 -2.4(7) . .
C12 S4 C6 C5 -172.6(10) . .
C12 S4 C6 S3 4.0(7) . .
C6 S3 C7 C12 -1.0(9) . .
C6 S3 C7 C8 179.9(10) . .
C12 C7 C8 C9 0.1(16) . .
S3 C7 C8 C9 179.1(9) . .
C7 C8 C9 C10 -0.4(17) . .
C8 C9 C10 C11 0.5(17) . .
C9 C10 C11 C12 -0.3(16) . .
C8 C7 C12 C11 0.2(16) . .
S3 C7 C12 C11 -178.9(8) . .
C8 C7 C12 S4 -176.8(8) . .
S3 C7 C12 S4 4.1(12) . .
C10 C11 C12 C7 -0.1(15) . .
C10 C11 C12 S4 176.8(7) . .
C6 S4 C12 C7 -4.8(9) . .
C6 S4 C12 C11 178.1(9) . .
C3 C4 C13 C14 3.7(15) . .
N1 C4 C13 C14 -174.3(9) . .
C3 C4 C13 C16 -118.1(12) . .
N1 C4 C13 C16 63.9(12) . .
C3 C4 C13 C15 120.6(12) . .
N1 C4 C13 C15 -57.4(12) . .
C19 N2 C16 C17 0.0(12) . .
C19 N2 C16 C13 180.0(9) . .
C14 C13 C16 C17 -13.3(16) . .
C4 C13 C16 C17 109.0(13) . .
C15 C13 C16 C17 -129.7(12) . .
C14 C13 C16 N2 166.7(9) . .
C4 C13 C16 N2 -71.0(12) . .
C15 C13 C16 N2 50.3(13) . .
N2 C16 C17 C18 0.0(11) . .
C13 C16 C17 C18 180.0(11) . .
N2 C16 C17 S5 179.4(8) . .
C13 C16 C17 S5 -0.6(18) . .
C20 S5 C17 C18 -0.7(9) . .
C20 S5 C17 C16 180.0(10) . .
C16 C17 C18 C19 0.0(12) . .
S5 C17 C18 C19 -179.5(7) . .
C16 C17 C18 S6 -179.8(7) . .
S5 C17 C18 S6 0.7(11) . .
C20 S6 C18 C19 179.9(11) . .
C20 S6 C18 C17 -0.4(9) . .
C16 N2 C19 C18 0.0(12) . .
C16 N2 C19 C28 179.9(9) . .
C17 C18 C19 N2 0.0(12) . .
S6 C18 C19 N2 179.7(8) . .
C17 C18 C19 C28 -179.8(11) . .
S6 C18 C19 C28 -0.1(19) . .
C17 S5 C20 C21 -179.3(9) . .
C17 S5 C20 S6 0.4(6) . .
C18 S6 C20 C21 179.6(8) . .
C18 S6 C20 S5 -0.1(7) . .
S5 C20 C21 S7 2.5(13) . .
S6 C20 C21 S7 -177.2(5) . .
S5 C20 C21 S8 178.9(5) . .
S6 C20 C21 S8 -0.8(12) . .
C22 S7 C21 C20 -177.6(9) . .
C22 S7 C21 S8 5.8(6) . .
C27 S8 C21 C20 176.8(9) . .
C27 S8 C21 S7 -6.6(6) . .
C21 S7 C22 C27 -2.5(9) . .
C21 S7 C22 C23 178.4(9) . .
C27 C22 C23 C24 1.0(15) . .
S7 C22 C23 C24 -179.9(8) . .
C22 C23 C24 C25 2.5(15) . .
C23 C24 C25 C26 -3.1(16) . .
C24 C25 C26 C27 0.0(15) . .
C23 C22 C27 C26 -4.1(15) . .
S7 C22 C27 C26 176.7(7) . .
C23 C22 C27 S8 177.5(7) . .
S7 C22 C27 S8 -1.7(11) . .
C25 C26 C27 C22 3.6(14) . .
C25 C26 C27 S8 -178.1(7) . .
C21 S8 C27 C22 4.9(9) . .
C21 S8 C27 C26 -173.5(8) . .
N2 C19 C28 C31 -68.7(13) . .
C18 C19 C28 C31 111.1(13) . .
N2 C19 C28 C29 170.1(9) . .
C18 C19 C28 C29 -10.1(17) . .
N2 C19 C28 C30 51.5(14) . .
C18 C19 C28 C30 -128.7(12) . .
C34 N3 C31 C32 1.6(12) . .
C34 N3 C31 C28 -179.0(9) . .
C19 C28 C31 N3 69.3(12) . .
C29 C28 C31 N3 -168.0(9) . .
C30 C28 C31 N3 -52.5(13) . .
C19 C28 C31 C32 -111.4(13) . .
C29 C28 C31 C32 11.3(16) . .
C30 C28 C31 C32 126.8(12) . .
N3 C31 C32 C33 -3.1(12) . .
C28 C31 C32 C33 177.5(10) . .
N3 C31 C32 S9 -180.0(8) . .
C28 C31 C32 S9 0.7(19) . .
C35 S9 C32 C31 -174.4(12) . .
C35 S9 C32 C33 8.9(9) . .
C31 C32 C33 C34 3.5(12) . .
S9 C32 C33 C34 -179.0(7) . .
C31 C32 C33 S10 179.7(7) . .
S9 C32 C33 S10 -2.8(11) . .
C35 S10 C33 C34 169.8(11) . .
C35 S10 C33 C32 -5.2(9) . .
C31 N3 C34 C33 0.5(12) . .
C31 N3 C34 C43 -178.4(9) . .
C32 C33 C34 N3 -2.4(11) . .
S10 C33 C34 N3 -177.9(8) . .
C32 C33 C34 C43 176.4(11) . .
S10 C33 C34 C43 0.9(19) . .
C33 S10 C35 C36 -171.7(10) . .
C33 S10 C35 S9 11.7(7) . .
C32 S9 C35 C36 170.4(9) . .
C32 S9 C35 S10 -13.1(7) . .
S10 C35 C36 S11 -176.3(6) . .
S9 C35 C36 S11 0.1(14) . .
S10 C35 C36 S12 1.7(14) . .
S9 C35 C36 S12 178.2(6) . .
C37 S11 C36 C35 177.6(10) . .
C37 S11 C36 S12 -0.5(7) . .
C42 S12 C36 C35 -178.9(9) . .
C42 S12 C36 S11 -0.7(7) . .
C36 S11 C37 C38 179.4(10) . .
C36 S11 C37 C42 1.9(11) . .
C42 C37 C38 C39 -3.2(19) . .
S11 C37 C38 C39 179.5(9) . .
C37 C38 C39 C40 4.8(18) . .
C38 C39 C40 C41 -2.9(19) . .
C39 C40 C41 C42 -1(2) . .
C38 C37 C42 C41 -0.4(19) . .
S11 C37 C42 C41 176.9(9) . .
C38 C37 C42 S12 179.8(10) . .
S11 C37 C42 S12 -2.8(14) . .
C40 C41 C42 C37 2.5(19) . .
C40 C41 C42 S12 -177.7(10) . .
C36 S12 C42 C37 2.1(11) . .
C36 S12 C42 C41 -177.7(11) . .
N3 C34 C43 C44 -51.7(14) . .
C33 C34 C43 C44 129.7(12) . .
N3 C34 C43 C1 72.1(13) . 5_666
C33 C34 C43 C1 -106.6(14) . 5_666
N3 C34 C43 C45 -169.4(9) . .
C33 C34 C43 C45 11.9(16) . .
C5A N1A C1A C2A 173.7(9) 2 .
C5A N1A C1A C2A 55.3(13) . .
C1A N1A C1A C2A -63.3(8) 2 .
N1A C1A C2A C3A 165.9(10) . .
C1A C2A C3A C4A -81.2(13) . .
C5A N1A C5A C6A -60.5(7) 2 .
C1A N1A C5A C6A 55.8(12) . .
C1A N1A C5A C6A 178.4(9) 2 .
N1A C5A C6A C7A 168.8(9) . .
C5A C6A C7A C8A -77.9(13) . .
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 0.304 0.041 0.410 192 57 ' '
2 0.304 -0.041 0.910 192 57 ' '
3 0.696 -0.041 0.590 192 56 ' '
4 0.696 0.041 1.090 192 54 ' '
5 0.000 0.094 0.750 7 1 ' '
6 0.500 0.187 0.250 7 1 ' '
7 0.000 0.312 0.750 7 1 ' '
8 0.196 0.459 0.590 192 56 ' '
9 0.804 0.459 0.910 192 57 ' '
10 0.196 0.541 0.090 192 54 ' '
11 0.500 0.406 0.250 7 2 ' '
12 0.804 0.541 0.410 192 57 ' '
13 0.500 0.594 0.750 7 1 ' '
14 0.000 0.687 0.250 7 1 ' '
15 0.500 0.812 0.750 7 1 ' '
16 0.000 0.906 0.250 7 2 ' '
