#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:00:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179166 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312733.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_4312733
loop_
_publ_author_name
'Paula Morehouse'
'Md. Alamgir Hossain'
'José M. Llinares'
'Douglas Powell'
'Kristin Bowman-James'
_publ_contact_author
; 
   Prof. Kristin Bowman-James
   Department of Chemistry 
   University of Kansas 
   Malott Hall, Room 2010
   1251 Wescoe Hall Dr. 
   Lawrence, KS  66045-7582  USA 
;
_publ_contact_author_email       kbowman-james@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644278
_publ_section_title
;
 A Ditopic Azacryptate Proton Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8131
_journal_page_last               8133
_journal_paper_doi               10.1021/ic034972u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'(C78 H92 N8 O12 S6) 2+, Br2 1-, (C H Cl3)1.87'
_chemical_formula_sum            'C79.87 H93.87 Br2 Cl5.62 N8 O12 S6'
_chemical_formula_weight         1909.59
_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                96.720(2)
_cell_angle_beta                 107.374(2)
_cell_angle_gamma                102.707(2)
_cell_formula_units_Z            2
_cell_length_a                   15.2308(10)
_cell_length_b                   16.0947(11)
_cell_length_c                   19.8831(14)
_cell_measurement_reflns_used    5208
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.21
_cell_volume                     4449.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scan frames'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25946
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        -0.15
_diffrn_standards_number         269
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1974
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.619
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         15615
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0780
_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)+(0.1582P)²+16.8500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2507
_reflns_number_gt                12404
_reflns_number_total             15615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034972usi20030815_122818_1.cif
_cod_data_source_block           compound_H2L(Br)2_
_cod_database_code               4312733
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.24743(9) 0.30172(8) 0.57621(6) 0.0196(3) Uani 1 1 d . . .
S2A S 0.71139(8) 0.71312(8) 0.92840(6) 0.0174(3) Uani 1 1 d . . .
N1 N 0.2415(3) 0.5918(3) 0.6145(2) 0.0168(8) Uani 1 1 d . . .
H1 H 0.2466 0.6221 0.6499 0.020 Uiso 1 1 d R . .
C2A C 0.2911(4) 0.5221(3) 0.6291(3) 0.0198(10) Uani 1 1 d . . .
H2AA H 0.2604 0.4847 0.6564 0.024 Uiso 1 1 calc R . .
H2AB H 0.3583 0.5494 0.6597 0.024 Uiso 1 1 calc R . .
C3A C 0.2896(4) 0.4652(3) 0.5615(3) 0.0194(10) Uani 1 1 d . . .
H3AA H 0.2236 0.4439 0.5270 0.023 Uiso 1 1 calc R . .
H3AB H 0.3302 0.4992 0.5381 0.023 Uiso 1 1 calc R . .
N4A N 0.3260(3) 0.3916(3) 0.5825(2) 0.0187(9) Uani 1 1 d . . .
C5A C 0.4243(4) 0.3925(4) 0.5838(3) 0.0235(11) Uani 1 1 d . . .
H5AA H 0.4278 0.3923 0.5349 0.028 Uiso 1 1 calc R . .
H5AB H 0.4399 0.3397 0.5992 0.028 Uiso 1 1 calc R . .
C6A C 0.4963(3) 0.4727(3) 0.6352(3) 0.0198(10) Uani 1 1 d . . .
C7A C 0.5032(3) 0.4892(3) 0.7075(3) 0.0182(10) Uani 1 1 d . . .
H7A H 0.4640 0.4488 0.7249 0.022 Uiso 1 1 calc R . .
C8A C 0.5553(4) 0.5313(4) 0.6107(3) 0.0229(11) Uani 1 1 d . . .
H8A H 0.5522 0.5201 0.5620 0.028 Uiso 1 1 calc R . .
C9A C 0.6186(4) 0.6061(4) 0.6568(3) 0.0241(11) Uani 1 1 d . . .
H9A H 0.6583 0.6459 0.6394 0.029 Uiso 1 1 calc R . .
C10A C 0.6244(4) 0.6232(3) 0.7285(3) 0.0203(10) Uani 1 1 d . . .
H10A H 0.6673 0.6749 0.7597 0.024 Uiso 1 1 calc R . .
C11A C 0.5669(3) 0.5641(3) 0.7544(2) 0.0156(10) Uani 1 1 d . . .
C12A C 0.5742(4) 0.5782(3) 0.8332(3) 0.0179(10) Uani 1 1 d . . .
H12A H 0.5109 0.5526 0.8369 0.021 Uiso 1 1 calc R . .
H12B H 0.6195 0.5479 0.8594 0.021 Uiso 1 1 calc R . .
N13A N 0.6068(3) 0.6714(3) 0.8670(2) 0.0158(8) Uani 1 1 d . . .
C14A C 0.5371(3) 0.7224(3) 0.8540(2) 0.0145(9) Uani 1 1 d . . .
H14A H 0.4885 0.6982 0.8058 0.017 Uiso 1 1 calc R . .
H14B H 0.5698 0.7830 0.8543 0.017 Uiso 1 1 calc R . .
C15A C 0.4873(3) 0.7226(3) 0.9104(2) 0.0150(9) Uani 1 1 d . . .
H15A H 0.4740 0.6642 0.9224 0.018 Uiso 1 1 calc R . .
H15B H 0.5299 0.7644 0.9548 0.018 Uiso 1 1 calc R . .
N16 N 0.3950(3) 0.7474(3) 0.8828(2) 0.0124(8) Uani 1 1 d . . .
H16 H 0.3524 0.7077 0.8434 0.015 Uiso 1 1 d R . .
O17A O 0.1822(3) 0.3251(2) 0.60973(19) 0.0261(8) Uani 1 1 d . . .
O18A O 0.2999(3) 0.2421(3) 0.6032(2) 0.0307(9) Uani 1 1 d . . .
C19A C 0.1808(4) 0.2612(3) 0.4843(3) 0.0208(10) Uani 1 1 d . . .
C20A C 0.0837(4) 0.2534(3) 0.4601(3) 0.0283(12) Uani 1 1 d . . .
H20A H 0.0532 0.2704 0.4926 0.034 Uiso 1 1 calc R . .
C21A C 0.0310(5) 0.2203(4) 0.3876(3) 0.0380(15) Uani 1 1 d . . .
H21A H -0.0361 0.2130 0.3712 0.046 Uiso 1 1 calc R . .
C22A C 0.0749(5) 0.1979(4) 0.3394(3) 0.0440(17) Uani 1 1 d . . .
C23A C 0.1708(6) 0.2050(5) 0.3648(4) 0.052(2) Uani 1 1 d . . .
H23A H 0.2010 0.1884 0.3319 0.062 Uiso 1 1 calc R . .
C24A C 0.2262(4) 0.2357(4) 0.4377(3) 0.0341(14) Uani 1 1 d . . .
H24A H 0.2924 0.2390 0.4544 0.041 Uiso 1 1 calc R . .
C25A C 0.0178(8) 0.1661(6) 0.2609(4) 0.076(3) Uani 1 1 d . . .
H25A H -0.0394 0.1874 0.2495 0.114 Uiso 1 1 d R . .
H25B H -0.0012 0.1024 0.2497 0.114 Uiso 1 1 d R . .
H25C H 0.0569 0.1880 0.2322 0.114 Uiso 1 1 d R . .
O26A O 0.7723(3) 0.6619(3) 0.91417(19) 0.0260(8) Uani 1 1 d . . .
O27A O 0.7351(2) 0.8048(2) 0.92928(19) 0.0241(8) Uani 1 1 d . . .
C28A C 0.6998(4) 0.7000(3) 1.0125(3) 0.0198(10) Uani 1 1 d . . .
C29A C 0.6780(7) 0.6192(4) 1.0276(3) 0.053(2) Uani 1 1 d . . .
H29A H 0.6684 0.5692 0.9929 0.064 Uiso 1 1 calc R . .
C30A C 0.6699(8) 0.6108(5) 1.0952(4) 0.071(3) Uani 1 1 d . . .
H30A H 0.6526 0.5543 1.1051 0.085 Uiso 1 1 calc R . .
C31A C 0.6857(5) 0.6797(5) 1.1461(3) 0.0356(14) Uani 1 1 d . . .
C32A C 0.7079(4) 0.7620(4) 1.1300(3) 0.0298(13) Uani 1 1 d . . .
H32A H 0.7190 0.8118 1.1654 0.036 Uiso 1 1 calc R . .
C33A C 0.7141(4) 0.7723(4) 1.0634(3) 0.0260(12) Uani 1 1 d . . .
H33A H 0.7281 0.8287 1.0526 0.031 Uiso 1 1 calc R . .
C34A C 0.6804(6) 0.6714(6) 1.2200(3) 0.053(2) Uani 1 1 d . . .
H34A H 0.6948 0.6172 1.2314 0.080 Uiso 1 1 d R . .
H34B H 0.6160 0.6704 1.2205 0.080 Uiso 1 1 d R . .
H34C H 0.7269 0.7207 1.2559 0.080 Uiso 1 1 d R . .
S1B S -0.07938(9) 0.40703(8) 0.60856(7) 0.0214(3) Uani 1 1 d . . .
S2B S 0.16537(9) 0.76658(8) 1.00667(6) 0.0199(3) Uani 1 1 d . . .
C2B C 0.1340(3) 0.5570(3) 0.5803(3) 0.0187(10) Uani 1 1 d . . .
H2BA H 0.1181 0.5201 0.5326 0.022 Uiso 1 1 calc R . .
H2BB H 0.1047 0.6059 0.5735 0.022 Uiso 1 1 calc R . .
C3B C 0.0945(3) 0.5040(3) 0.6284(3) 0.0193(10) Uani 1 1 d . . .
H3BA H 0.1008 0.4442 0.6191 0.023 Uiso 1 1 calc R . .
H3BB H 0.1314 0.5304 0.6794 0.023 Uiso 1 1 calc R . .
N4B N -0.0069(3) 0.5014(3) 0.6140(2) 0.0180(9) Uani 1 1 d . . .
C5B C -0.0286(4) 0.5820(3) 0.6421(3) 0.0207(10) Uani 1 1 d . . .
H5BA H -0.0895 0.5857 0.6080 0.025 Uiso 1 1 calc R . .
H5BB H 0.0220 0.6327 0.6423 0.025 Uiso 1 1 calc R . .
C6B C -0.0368(4) 0.5899(3) 0.7163(3) 0.0212(11) Uani 1 1 d . . .
C7B C 0.0430(3) 0.5994(3) 0.7771(3) 0.0196(10) Uani 1 1 d . . .
H7B H 0.1032 0.6006 0.7718 0.024 Uiso 1 1 calc R . .
C8B C -0.1240(4) 0.5903(4) 0.7255(3) 0.0267(12) Uani 1 1 d . . .
H8B H -0.1785 0.5849 0.6848 0.032 Uiso 1 1 calc R . .
C9B C -0.1317(4) 0.5987(4) 0.7935(3) 0.0296(13) Uani 1 1 d . . .
H9B H -0.1913 0.5994 0.7992 0.036 Uiso 1 1 calc R . .
C10B C -0.0530(4) 0.6060(4) 0.8533(3) 0.0268(12) Uani 1 1 d . . .
H10B H -0.0590 0.6101 0.8997 0.032 Uiso 1 1 calc R . .
C11B C 0.0352(3) 0.6073(3) 0.8454(3) 0.0202(10) Uani 1 1 d . . .
C12B C 0.1223(4) 0.6159(3) 0.9106(3) 0.0215(11) Uani 1 1 d . . .
H12C H 0.1010 0.5905 0.9479 0.026 Uiso 1 1 calc R . .
H12D H 0.1631 0.5819 0.8966 0.026 Uiso 1 1 calc R . .
N13B N 0.1801(3) 0.7067(3) 0.9417(2) 0.0189(9) Uani 1 1 d . . .
C14B C 0.2421(3) 0.7495(3) 0.9043(3) 0.0175(10) Uani 1 1 d . . .
H14C H 0.2453 0.8121 0.9100 0.021 Uiso 1 1 calc R . .
H14D H 0.2155 0.7235 0.8524 0.021 Uiso 1 1 calc R . .
C15B C 0.3423(3) 0.7379(3) 0.9360(3) 0.0159(10) Uani 1 1 d . . .
H15C H 0.3783 0.7819 0.9805 0.019 Uiso 1 1 calc R . .
H15D H 0.3375 0.6797 0.9485 0.019 Uiso 1 1 calc R . .
O17B O -0.0659(3) 0.3463(2) 0.5559(2) 0.0300(9) Uani 1 1 d . . .
O18B O -0.1720(3) 0.4226(2) 0.59604(19) 0.0247(8) Uani 1 1 d . . .
C19B C -0.0436(4) 0.3728(4) 0.6910(3) 0.0258(12) Uani 1 1 d . . .
C20B C 0.0286(5) 0.3327(6) 0.7036(4) 0.059(2) Uani 1 1 d . . .
H20B H 0.0572 0.3222 0.6682 0.070 Uiso 1 1 calc R . .
C21B C 0.0590(7) 0.3077(9) 0.7688(6) 0.105(5) Uani 1 1 d . . .
H21B H 0.1090 0.2797 0.7780 0.126 Uiso 1 1 calc R . .
C22B C 0.0176(6) 0.3227(9) 0.8219(5) 0.088(4) Uani 1 1 d . . .
C23B C -0.0561(4) 0.3624(5) 0.8072(3) 0.0437(17) Uani 1 1 d . . .
H23B H -0.0846 0.3732 0.8427 0.052 Uiso 1 1 calc R . .
C24B C -0.0890(4) 0.3867(4) 0.7412(3) 0.0274(12) Uani 1 1 d . . .
H24B H -0.1410 0.4121 0.7305 0.033 Uiso 1 1 calc R . .
C25B C 0.0527(8) 0.2936(13) 0.8921(7) 0.151(8) Uani 1 1 d . . .
H25D H 0.1071 0.2701 0.8931 0.227 Uiso 1 1 d R . .
H25E H 0.0012 0.2485 0.8969 0.227 Uiso 1 1 d R . .
H25F H 0.0726 0.3432 0.9320 0.227 Uiso 1 1 d R . .
O26B O 0.1083(3) 0.7092(3) 1.03696(19) 0.0256(8) Uani 1 1 d . . .
O27B O 0.2591(3) 0.8190(3) 1.05137(19) 0.0269(8) Uani 1 1 d . . .
C28B C 0.1020(3) 0.8399(3) 0.9700(3) 0.0196(10) Uani 1 1 d . . .
C29B C 0.0028(4) 0.8185(4) 0.9508(3) 0.0236(11) Uani 1 1 d . . .
H29B H -0.0313 0.7646 0.9572 0.028 Uiso 1 1 calc R . .
C30B C -0.0452(4) 0.8767(4) 0.9225(3) 0.0258(12) Uani 1 1 d . . .
H30B H -0.1129 0.8620 0.9091 0.031 Uiso 1 1 calc R . .
C31B C 0.0026(4) 0.9558(4) 0.9129(3) 0.0256(11) Uani 1 1 d . . .
C32B C 0.1025(4) 0.9760(4) 0.9327(3) 0.0277(12) Uani 1 1 d . . .
H32B H 0.1365 1.0295 0.9259 0.033 Uiso 1 1 calc R . .
C33B C 0.1523(4) 0.9191(4) 0.9619(3) 0.0261(12) Uani 1 1 d . . .
H33B H 0.2200 0.9341 0.9762 0.031 Uiso 1 1 calc R . .
C34B C -0.0505(4) 1.0184(4) 0.8822(3) 0.0345(13) Uani 1 1 d . . .
H34D H -0.0051 1.0719 0.8819 0.052 Uiso 1 1 d R . .
H34E H -0.0889 1.0322 0.9116 0.052 Uiso 1 1 d R . .
H34F H -0.0927 0.9918 0.8330 0.052 Uiso 1 1 d R . .
S1C S 0.46067(10) 0.74870(12) 0.51523(7) 0.0350(4) Uani 1 1 d . . .
S2C S 0.40923(9) 1.05084(8) 0.88709(6) 0.0199(3) Uani 1 1 d . . .
C2C C 0.2827(3) 0.6542(3) 0.5742(3) 0.0207(10) Uani 1 1 d . A .
H2CA H 0.2476 0.6992 0.5675 0.025 Uiso 1 1 calc R . .
H2CB H 0.2751 0.6227 0.5261 0.025 Uiso 1 1 calc R . .
C3C C 0.3881(4) 0.6973(3) 0.6148(3) 0.0223(11) Uani 1 1 d . . .
H3CA H 0.3971 0.7196 0.6657 0.027 Uiso 1 1 calc R A .
H3CB H 0.4251 0.6540 0.6137 0.027 Uiso 1 1 calc R . .
N4C N 0.4237(3) 0.7693(3) 0.5824(2) 0.0197(9) Uani 1 1 d . A .
C5C C 0.4440(4) 0.8580(3) 0.6203(3) 0.0201(10) Uani 1 1 d . . .
H5CA H 0.3847 0.8668 0.6272 0.024 Uiso 1 1 calc R A .
H5CB H 0.4620 0.8982 0.5897 0.024 Uiso 1 1 calc R . .
C6C C 0.5223(3) 0.8823(3) 0.6929(3) 0.0189(10) Uani 1 1 d . A .
C7C C 0.5132(3) 0.9370(3) 0.7485(3) 0.0185(10) Uani 1 1 d . . .
H7C H 0.4575 0.9571 0.7401 0.022 Uiso 1 1 calc R A .
C8C C 0.6040(4) 0.8526(3) 0.7061(3) 0.0214(11) Uani 1 1 d . . .
H8C H 0.6114 0.8146 0.6691 0.026 Uiso 1 1 calc R A .
C9C C 0.6749(4) 0.8787(3) 0.7735(3) 0.0221(11) Uani 1 1 d . A .
H9C H 0.7309 0.8589 0.7821 0.027 Uiso 1 1 calc R . .
C10C C 0.6640(4) 0.9336(3) 0.8282(3) 0.0198(10) Uani 1 1 d . . .
H10C H 0.7122 0.9506 0.8742 0.024 Uiso 1 1 calc R A .
C11C C 0.5831(4) 0.9632(3) 0.8158(3) 0.0191(10) Uani 1 1 d . A .
C12C C 0.5718(3) 1.0231(3) 0.8763(3) 0.0205(10) Uani 1 1 d . . .
H12E H 0.6267 1.0307 0.9207 0.025 Uiso 1 1 calc R A .
H12F H 0.5733 1.0809 0.8635 0.025 Uiso 1 1 calc R . .
N13C N 0.4829(3) 0.9901(3) 0.8909(2) 0.0179(9) Uani 1 1 d . A .
C14C C 0.4700(3) 0.9099(3) 0.9193(3) 0.0172(10) Uani 1 1 d . . .
H14E H 0.4408 0.9163 0.9573 0.021 Uiso 1 1 calc R A .
H14F H 0.5330 0.8990 0.9411 0.021 Uiso 1 1 calc R . .
C15C C 0.4060(3) 0.8330(3) 0.8593(2) 0.0148(9) Uani 1 1 d . A .
H15E H 0.3420 0.8429 0.8401 0.018 Uiso 1 1 calc R . .
H15F H 0.4329 0.8305 0.8198 0.018 Uiso 1 1 calc R . .
O17C O 0.5603(4) 0.7851(5) 0.5345(3) 0.0327(15) Uani 0.794(8) 1 d PU A 1
O17D O 0.5609(15) 0.8278(16) 0.5343(12) 0.020(5) Uani 0.206(8) 1 d PU A 2
O18C O 0.4292(3) 0.6552(3) 0.4923(2) 0.0433(12) Uani 1 1 d . A .
C19C C 0.4015(5) 0.7956(6) 0.4487(4) 0.0267(17) Uani 0.794(8) 1 d PDU A 1
C20C C 0.4536(6) 0.8456(6) 0.4153(5) 0.048(2) Uani 0.794(8) 1 d PDU A 1
H20C H 0.5211 0.8567 0.4305 0.058 Uiso 0.794(8) 1 calc PR A 1
C21C C 0.4050(7) 0.8800(7) 0.3580(5) 0.061(3) Uani 0.794(8) 1 d PDU A 1
H21C H 0.4403 0.9152 0.3346 0.073 Uiso 0.794(8) 1 calc PR A 1
C22C C 0.3064(7) 0.8636(6) 0.3352(5) 0.049(2) Uani 0.794(8) 1 d PDU A 1
C23C C 0.2559(8) 0.8148(7) 0.3730(6) 0.049(3) Uani 0.794(8) 1 d PDU A 1
H23C H 0.1887 0.8054 0.3597 0.058 Uiso 0.794(8) 1 calc PR A 1
C24C C 0.3028(6) 0.7807(5) 0.4288(5) 0.036(2) Uani 0.794(8) 1 d PDU A 1
H24C H 0.2683 0.7473 0.4536 0.044 Uiso 0.794(8) 1 calc PR A 1
C25C C 0.2533(9) 0.8983(7) 0.2709(6) 0.069(3) Uani 0.794(8) 1 d PDU A 1
H25G H 0.2997 0.9385 0.2566 0.104 Uiso 0.794(8) 1 d PR A 1
H25H H 0.2099 0.9286 0.2841 0.104 Uiso 0.794(8) 1 d PR A 1
H25I H 0.2165 0.8495 0.2308 0.104 Uiso 0.794(8) 1 d PR A 1
C19D C 0.389(2) 0.8252(16) 0.4527(19) 0.037(5) Uani 0.206(8) 1 d PDU A 2
C20D C 0.4216(15) 0.9120(15) 0.4542(14) 0.040(5) Uani 0.206(8) 1 d PDU A 2
H20D H 0.4846 0.9438 0.4838 0.048 Uiso 0.206(8) 1 calc PR A 2
C21D C 0.3601(16) 0.9532(12) 0.4112(15) 0.042(6) Uani 0.206(8) 1 d PDU A 2
H21D H 0.3795 1.0143 0.4148 0.050 Uiso 0.206(8) 1 calc PR A 2
C22D C 0.2712(16) 0.9056(14) 0.3635(15) 0.046(5) Uani 0.206(8) 1 d PDU A 2
C23D C 0.246(2) 0.8146(16) 0.357(2) 0.043(5) Uani 0.206(8) 1 d PDU A 2
H23D H 0.1908 0.7797 0.3193 0.051 Uiso 0.206(8) 1 calc PR A 2
C24D C 0.300(2) 0.7760(13) 0.4060(19) 0.035(5) Uani 0.206(8) 1 d PDU A 2
H24D H 0.2763 0.7168 0.4079 0.042 Uiso 0.206(8) 1 calc PR A 2
C25D C 0.200(2) 0.951(2) 0.322(2) 0.071(11) Uani 0.206(8) 1 d PDU A 2
H25J H 0.1585 0.9618 0.3501 0.106 Uiso 0.206(8) 1 calc PR A 2
H25K H 0.1606 0.9139 0.2756 0.106 Uiso 0.206(8) 1 calc PR A 2
H25L H 0.2344 1.0064 0.3153 0.106 Uiso 0.206(8) 1 calc PR A 2
O26C O 0.4631(3) 1.1390(2) 0.92129(19) 0.0236(8) Uani 1 1 d . . .
O27C O 0.3369(3) 1.0068(3) 0.9130(2) 0.0286(9) Uani 1 1 d . . .
C28C C 0.3603(4) 1.0506(4) 0.7946(3) 0.0265(12) Uani 1 1 d . . .
C29C C 0.4030(5) 1.1142(4) 0.7648(3) 0.0323(13) Uani 1 1 d . . .
H29C H 0.4533 1.1623 0.7949 0.039 Uiso 1 1 calc R . .
C30C C 0.3724(5) 1.1078(4) 0.6905(3) 0.0385(15) Uani 1 1 d . . .
H30C H 0.4012 1.1523 0.6702 0.046 Uiso 1 1 calc R . .
C31C C 0.2996(5) 1.0364(5) 0.6456(3) 0.0424(17) Uani 1 1 d . . .
C32C C 0.2562(5) 0.9745(5) 0.6766(3) 0.0408(15) Uani 1 1 d . . .
H32C H 0.2047 0.9272 0.6465 0.049 Uiso 1 1 calc R . .
C33C C 0.2859(4) 0.9797(4) 0.7509(3) 0.0333(13) Uani 1 1 d . . .
H33C H 0.2562 0.9359 0.7713 0.040 Uiso 1 1 calc R . .
C34C C 0.2695(7) 1.0274(6) 0.5648(3) 0.059(2) Uani 1 1 d . . .
H34G H 0.2092 0.9820 0.5426 0.088 Uiso 1 1 d R . .
H34H H 0.3188 1.0117 0.5476 0.088 Uiso 1 1 d R . .
H34I H 0.2608 1.0827 0.5519 0.088 Uiso 1 1 d R . .
Br1 Br 0.29925(5) 0.56005(5) 0.80137(4) 0.0448(2) Uani 1 1 d . . .
Br2 Br 0.21521(5) 0.75100(4) 0.70537(4) 0.0407(2) Uani 1 1 d . . .
C1S C 0.3218(11) 0.6525(8) 0.1376(8) 0.050(4) Uani 0.50(4) 1 d PDU B 1
H1SA H 0.2879 0.6950 0.1168 0.060 Uiso 0.50(4) 1 calc PR B 1
Cl1S Cl 0.2408(8) 0.5493(10) 0.1087(9) 0.088(5) Uani 0.50(4) 1 d PDU B 1
Cl2S Cl 0.4183(14) 0.6561(11) 0.1064(7) 0.072(4) Uani 0.50(4) 1 d PDU B 1
Cl3S Cl 0.3608(11) 0.6832(12) 0.2313(8) 0.115(5) Uani 0.50(4) 1 d PDU B 1
C1T C 0.3367(8) 0.6596(8) 0.1247(7) 0.053(5) Uani 0.47(4) 1 d PDU C 2
H1TA H 0.3117 0.7020 0.0966 0.063 Uiso 0.47(4) 1 calc PR C 2
Cl1T Cl 0.2479(8) 0.5609(9) 0.0964(8) 0.061(3) Uani 0.47(4) 1 d PDU C 2
Cl2T Cl 0.4395(10) 0.6481(8) 0.1066(8) 0.060(3) Uani 0.47(4) 1 d PDU C 2
Cl3T Cl 0.3635(9) 0.7020(9) 0.2159(8) 0.085(4) Uani 0.47(4) 1 d PDU C 2
C1U C 0.0381(4) 0.0444(6) 0.6614(4) 0.094(5) Uani 0.516(7) 1 d PDU D 1
H1UA H 0.0520 -0.0094 0.6415 0.113 Uiso 0.516(7) 1 calc PR D 1
Cl1U Cl 0.1006(4) 0.1316(3) 0.6343(3) 0.088(2) Uani 0.516(7) 1 d PDU D 1
Cl2U Cl -0.0856(4) 0.0295(5) 0.6276(4) 0.120(3) Uani 0.516(7) 1 d PD D 1
Cl3U Cl 0.0775(5) 0.0571(4) 0.7551(3) 0.117(3) Uani 0.516(7) 1 d PDU D 1
C1V C 0.0468(7) 0.0924(4) 0.6126(4) 0.094(7) Uani 0.397(6) 1 d PDU E 2
H1VA H 0.1017 0.1119 0.5952 0.113 Uiso 0.397(6) 1 calc PR E 2
Cl1V Cl -0.0360(5) 0.1505(3) 0.5801(3) 0.078(2) Uani 0.397(6) 1 d PD E 2
Cl2V Cl -0.0017(6) -0.0193(3) 0.5790(5) 0.125(4) Uani 0.397(6) 1 d PDU E 2
Cl3V Cl 0.0911(7) 0.1152(6) 0.7066(4) 0.126(4) Uani 0.397(6) 1 d PDU E 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O18A S1A O17A 119.7(2) . . ?
O18A S1A N4A 106.6(2) . . ?
O17A S1A N4A 106.4(2) . . ?
O18A S1A C19A 109.2(2) . . ?
O17A S1A C19A 106.5(2) . . ?
N4A S1A C19A 107.9(2) . . ?
O26A S2A O27A 120.5(2) . . ?
O26A S2A N13A 106.6(2) . . ?
O27A S2A N13A 106.5(2) . . ?
O26A S2A C28A 107.8(2) . . ?
O27A S2A C28A 107.0(2) . . ?
N13A S2A C28A 108.0(2) . . ?
C2A N1 C2C 113.9(4) . . ?
C2A N1 C2B 113.1(4) . . ?
C2C N1 C2B 111.8(4) . . ?
N1 C2A C3A 114.0(4) . . ?
N4A C3A C2A 108.2(4) . . ?
C3A N4A C5A 117.9(4) . . ?
C3A N4A S1A 117.1(3) . . ?
C5A N4A S1A 121.6(3) . . ?
N4A C5A C6A 110.4(4) . . ?
C8A C6A C7A 119.1(5) . . ?
C8A C6A C5A 120.4(4) . . ?
C7A C6A C5A 120.5(5) . . ?
C11A C7A C6A 120.8(5) . . ?
C9A C8A C6A 120.6(5) . . ?
C8A C9A C10A 120.4(5) . . ?
C9A C10A C11A 119.8(5) . . ?
C7A C11A C10A 119.4(4) . . ?
C7A C11A C12A 119.1(4) . . ?
C10A C11A C12A 121.5(4) . . ?
N13A C12A C11A 111.9(4) . . ?
C14A N13A C12A 118.3(4) . . ?
C14A N13A S2A 119.6(3) . . ?
C12A N13A S2A 121.3(3) . . ?
N13A C14A C15A 112.1(4) . . ?
N16 C15A C14A 110.6(4) . . ?
C15C N16 C15A 114.1(4) . . ?
C15C N16 C15B 114.4(4) . . ?
C15A N16 C15B 109.6(3) . . ?
C20A C19A C24A 120.9(5) . . ?
C20A C19A S1A 119.5(4) . . ?
C24A C19A S1A 119.5(4) . . ?
C19A C20A C21A 119.4(6) . . ?
C22A C21A C20A 120.9(6) . . ?
C23A C22A C21A 118.5(6) . . ?
C23A C22A C25A 121.2(8) . . ?
C21A C22A C25A 120.2(7) . . ?
C22A C23A C24A 122.5(6) . . ?
C19A C24A C23A 117.7(6) . . ?
C29A C28A C33A 120.1(5) . . ?
C29A C28A S2A 120.3(4) . . ?
C33A C28A S2A 119.6(4) . . ?
C28A C29A C30A 119.0(6) . . ?
C31A C30A C29A 122.2(6) . . ?
C30A C31A C32A 118.2(5) . . ?
C30A C31A C34A 122.5(7) . . ?
C32A C31A C34A 119.2(6) . . ?
C33A C32A C31A 120.9(5) . . ?
C28A C33A C32A 119.5(5) . . ?
O17B S1B O18B 119.2(2) . . ?
O17B S1B N4B 106.4(2) . . ?
O18B S1B N4B 105.3(2) . . ?
O17B S1B C19B 106.8(3) . . ?
O18B S1B C19B 109.6(2) . . ?
N4B S1B C19B 109.2(2) . . ?
O26B S2B O27B 119.6(2) . . ?
O26B S2B N13B 106.7(2) . . ?
O27B S2B N13B 106.5(2) . . ?
O26B S2B C28B 109.2(2) . . ?
O27B S2B C28B 106.0(2) . . ?
N13B S2B C28B 108.3(2) . . ?
N1 C2B C3B 109.5(4) . . ?
N4B C3B C2B 109.9(4) . . ?
C3B N4B C5B 117.3(4) . . ?
C3B N4B S1B 116.5(3) . . ?
C5B N4B S1B 118.5(3) . . ?
N4B C5B C6B 116.5(4) . . ?
C8B C6B C7B 118.7(5) . . ?
C8B C6B C5B 120.2(5) . . ?
C7B C6B C5B 121.0(4) . . ?
C11B C7B C6B 120.7(5) . . ?
C9B C8B C6B 120.5(5) . . ?
C10B C9B C8B 120.4(5) . . ?
C9B C10B C11B 120.0(5) . . ?
C7B C11B C10B 119.6(5) . . ?
C7B C11B C12B 119.9(4) . . ?
C10B C11B C12B 120.5(5) . . ?
N13B C12B C11B 113.6(4) . . ?
C14B N13B C12B 118.4(4) . . ?
C14B N13B S2B 117.7(3) . . ?
C12B N13B S2B 123.1(3) . . ?
N13B C14B C15B 109.4(4) . . ?
N16 C15B C14B 110.5(4) . . ?
C20B C19B C24B 122.0(5) . . ?
C20B C19B S1B 118.2(5) . . ?
C24B C19B S1B 119.8(4) . . ?
C19B C20B C21B 118.7(7) . . ?
C20B C21B C22B 121.4(7) . . ?
C23B C22B C21B 118.5(6) . . ?
C23B C22B C25B 121.9(8) . . ?
C21B C22B C25B 119.5(8) . . ?
C22B C23B C24B 120.9(6) . . ?
C23B C24B C19B 118.3(5) . . ?
C33B C28B C29B 120.7(5) . . ?
C33B C28B S2B 119.3(4) . . ?
C29B C28B S2B 120.0(4) . . ?
C30B C29B C28B 119.0(5) . . ?
C29B C30B C31B 121.8(5) . . ?
C30B C31B C32B 118.2(5) . . ?
C30B C31B C34B 121.1(5) . . ?
C32B C31B C34B 120.7(5) . . ?
C33B C32B C31B 121.1(5) . . ?
C32B C33B C28B 119.2(5) . . ?
O17C S1C O18C 114.8(4) . . ?
O17C S1C N4C 111.3(3) . . ?
O18C S1C N4C 105.4(3) . . ?
O17C S1C O17D 24.0(8) . . ?
O18C S1C O17D 137.7(9) . . ?
N4C S1C O17D 103.7(9) . . ?
O17C S1C C19C 109.4(4) . . ?
O18C S1C C19C 109.3(3) . . ?
N4C S1C C19C 106.2(3) . . ?
O17D S1C C19C 91.0(8) . . ?
O17C S1C C19D 108.9(9) . . ?
O18C S1C C19D 119.1(8) . . ?
N4C S1C C19D 95.5(13) . . ?
O17D S1C C19D 87.7(11) . . ?
C19C S1C C19D 12.4(12) . . ?
O27C S2C O26C 119.5(2) . . ?
O27C S2C N13C 106.0(2) . . ?
O26C S2C N13C 109.1(2) . . ?
O27C S2C C28C 110.4(3) . . ?
O26C S2C C28C 106.6(2) . . ?
N13C S2C C28C 104.2(2) . . ?
N1 C2C C3C 110.8(4) . . ?
N4C C3C C2C 110.5(4) . . ?
C5C N4C C3C 118.7(4) . . ?
C5C N4C S1C 120.9(4) . . ?
C3C N4C S1C 119.0(3) . . ?
N4C C5C C6C 115.2(4) . . ?
C7C C6C C8C 118.5(5) . . ?
C7C C6C C5C 119.0(4) . . ?
C8C C6C C5C 122.5(5) . . ?
C11C C7C C6C 122.0(5) . . ?
C6C C8C C9C 120.1(5) . . ?
C8C C9C C10C 120.2(5) . . ?
C11C C10C C9C 120.2(5) . . ?
C10C C11C C7C 119.0(5) . . ?
C10C C11C C12C 119.7(4) . . ?
C7C C11C C12C 121.3(4) . . ?
N13C C12C C11C 113.1(4) . . ?
C14C N13C C12C 118.7(4) . . ?
C14C N13C S2C 121.5(3) . . ?
C12C N13C S2C 119.1(3) . . ?
N13C C14C C15C 110.4(4) . . ?
N16 C15C C14C 113.8(4) . . ?
C20C C19C C24C 121.7(8) . . ?
C20C C19C S1C 118.3(6) . . ?
C24C C19C S1C 119.9(6) . . ?
C19C C20C C21C 118.6(8) . . ?
C22C C21C C20C 121.1(8) . . ?
C21C C22C C23C 118.4(8) . . ?
C21C C22C C25C 120.9(8) . . ?
C23C C22C C25C 120.7(9) . . ?
C24C C23C C22C 120.8(10) . . ?
C23C C24C C19C 119.3(8) . . ?
C20D C19D C24D 121.6(9) . . ?
C20D C19D S1C 127.2(13) . . ?
C24D C19D S1C 111.2(13) . . ?
C19D C20D C21D 118.6(10) . . ?
C22D C21D C20D 120.8(9) . . ?
C21D C22D C23D 118.3(9) . . ?
C21D C22D C25D 121.0(10) . . ?
C23D C22D C25D 120.6(10) . . ?
C24D C23D C22D 120.5(13) . . ?
C23D C24D C19D 118.9(9) . . ?
C29C C28C C33C 120.5(5) . . ?
C29C C28C S2C 120.0(4) . . ?
C33C C28C S2C 119.1(5) . . ?
C28C C29C C30C 120.0(6) . . ?
C29C C30C C31C 120.5(7) . . ?
C32C C31C C30C 118.6(6) . . ?
C32C C31C C34C 120.9(7) . . ?
C30C C31C C34C 120.5(7) . . ?
C31C C32C C33C 121.7(6) . . ?
C32C C33C C28C 118.7(6) . . ?
Cl1S C1S Cl3S 110.9(4) . . ?
Cl1S C1S Cl2S 110.9(4) . . ?
Cl3S C1S Cl2S 111.2(4) . . ?
Cl1T C1T Cl3T 111.6(4) . . ?
Cl1T C1T Cl2T 110.8(4) . . ?
Cl3T C1T Cl2T 111.0(4) . . ?
Cl1U C1U Cl3U 111.1(4) . . ?
Cl1U C1U Cl2U 112.1(4) . . ?
Cl3U C1U Cl2U 110.6(4) . . ?
Cl1V C1V Cl2V 111.5(4) . . ?
Cl1V C1V Cl3V 110.9(4) . . ?
Cl2V C1V Cl3V 111.3(5) . . ?
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
S1A O18A 1.431(4) . ?
S1A O17A 1.440(4) . ?
S1A N4A 1.626(4) . ?
S1A C19A 1.766(5) . ?
S2A O26A 1.435(4) . ?
S2A O27A 1.436(4) . ?
S2A N13A 1.629(4) . ?
S2A C28A 1.764(5) . ?
N1 C2A 1.495(6) . ?
N1 C2C 1.501(6) . ?
N1 C2B 1.516(6) . ?
C2A C3A 1.526(7) . ?
C3A N4A 1.467(6) . ?
N4A C5A 1.487(6) . ?
C5A C6A 1.520(7) . ?
C6A C8A 1.389(8) . ?
C6A C7A 1.399(7) . ?
C7A C11A 1.395(7) . ?
C8A C9A 1.386(8) . ?
C9A C10A 1.392(7) . ?
C10A C11A 1.397(7) . ?
C11A C12A 1.523(6) . ?
C12A N13A 1.479(6) . ?
N13A C14A 1.462(6) . ?
C14A C15A 1.531(6) . ?
C15A N16 1.508(6) . ?
N16 C15C 1.497(6) . ?
N16 C15B 1.509(6) . ?
C19A C20A 1.384(8) . ?
C19A C24A 1.386(8) . ?
C20A C21A 1.396(8) . ?
C21A C22A 1.380(10) . ?
C22A C23A 1.368(11) . ?
C22A C25A 1.505(9) . ?
C23A C24A 1.405(9) . ?
C28A C29A 1.361(8) . ?
C28A C33A 1.381(7) . ?
C29A C30A 1.406(9) . ?
C30A C31A 1.337(10) . ?
C31A C32A 1.392(9) . ?
C31A C34A 1.516(8) . ?
C32A C33A 1.383(8) . ?
S1B O17B 1.439(4) . ?
S1B O18B 1.441(4) . ?
S1B N4B 1.641(4) . ?
S1B C19B 1.761(5) . ?
S2B O26B 1.435(4) . ?
S2B O27B 1.442(4) . ?
S2B N13B 1.619(4) . ?
S2B C28B 1.771(5) . ?
C2B C3B 1.520(7) . ?
C3B N4B 1.474(6) . ?
N4B C5B 1.494(6) . ?
C5B C6B 1.509(7) . ?
C6B C8B 1.396(7) . ?
C6B C7B 1.401(7) . ?
C7B C11B 1.391(7) . ?
C8B C9B 1.386(8) . ?
C9B C10B 1.385(8) . ?
C10B C11B 1.394(7) . ?
C11B C12B 1.520(7) . ?
C12B N13B 1.480(7) . ?
N13B C14B 1.474(6) . ?
C14B C15B 1.529(6) . ?
C19B C20B 1.369(9) . ?
C19B C24B 1.397(8) . ?
C20B C21B 1.378(10) . ?
C21B C22B 1.406(12) . ?
C22B C23B 1.384(11) . ?
C22B C25B 1.507(10) . ?
C23B C24B 1.394(8) . ?
C28B C33B 1.390(8) . ?
C28B C29B 1.394(7) . ?
C29B C30B 1.382(8) . ?
C30B C31B 1.386(8) . ?
C31B C32B 1.403(8) . ?
C31B C34B 1.501(8) . ?
C32B C33B 1.384(8) . ?
S1C O17C 1.415(6) . ?
S1C O18C 1.447(5) . ?
S1C N4C 1.623(4) . ?
S1C O17D 1.67(2) . ?
S1C C19C 1.719(9) . ?
S1C C19D 2.096(19) . ?
S2C O27C 1.437(4) . ?
S2C O26C 1.442(4) . ?
S2C N13C 1.635(4) . ?
S2C C28C 1.764(5) . ?
C2C C3C 1.522(7) . ?
C3C N4C 1.470(7) . ?
N4C C5C 1.455(6) . ?
C5C C6C 1.514(7) . ?
C6C C7C 1.391(7) . ?
C6C C8C 1.394(7) . ?
C7C C11C 1.387(7) . ?
C8C C9C 1.394(7) . ?
C9C C10C 1.394(7) . ?
C10C C11C 1.383(7) . ?
C11C C12C 1.527(7) . ?
C12C N13C 1.467(6) . ?
N13C C14C 1.467(6) . ?
C14C C15C 1.528(7) . ?
C19C C20C 1.369(12) . ?
C19C C24C 1.393(11) . ?
C20C C21C 1.406(13) . ?
C21C C22C 1.386(14) . ?
C22C C23C 1.411(14) . ?
C22C C25C 1.531(12) . ?
C23C C24C 1.372(11) . ?
C19D C20D 1.370(12) . ?
C19D C24D 1.393(11) . ?
C20D C21D 1.407(14) . ?
C21D C22D 1.387(14) . ?
C22D C23D 1.412(15) . ?
C22D C25D 1.531(13) . ?
C23D C24D 1.373(12) . ?
C28C C29C 1.378(9) . ?
C28C C33C 1.397(8) . ?
C29C C30C 1.394(8) . ?
C30C C31C 1.397(10) . ?
C31C C32C 1.381(11) . ?
C31C C34C 1.513(9) . ?
C32C C33C 1.397(9) . ?
C1S Cl1S 1.750(4) . ?
C1S Cl3S 1.750(4) . ?
C1S Cl2S 1.750(4) . ?
C1T Cl1T 1.750(4) . ?
C1T Cl3T 1.750(4) . ?
C1T Cl2T 1.750(4) . ?
C1U Cl1U 1.749(4) . ?
C1U Cl3U 1.750(4) . ?
C1U Cl2U 1.751(4) . ?
C1V Cl1V 1.749(4) . ?
C1V Cl2V 1.749(4) . ?
C1V Cl3V 1.750(4) . ?
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
_geom_hbond_site_symmetry_A
N1 H1 Br2 0.78 2.44 3.128(4) 147.4 .
N16 H16 Br1 0.92 2.30 3.058(4) 140.0 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2C N1 C2A C3A -59.5(5) . . . . ?
C2B N1 C2A C3A 69.6(5) . . . . ?
N1 C2A C3A N4A -170.7(4) . . . . ?
C2A C3A N4A C5A -105.1(5) . . . . ?
C2A C3A N4A S1A 95.4(4) . . . . ?
O18A S1A N4A C3A -176.9(3) . . . . ?
O17A S1A N4A C3A -48.1(4) . . . . ?
C19A S1A N4A C3A 66.0(4) . . . . ?
O18A S1A N4A C5A 24.4(4) . . . . ?
O17A S1A N4A C5A 153.2(4) . . . . ?
C19A S1A N4A C5A -92.8(4) . . . . ?
C3A N4A C5A C6A 58.8(6) . . . . ?
S1A N4A C5A C6A -142.6(4) . . . . ?
N4A C5A C6A C8A -121.7(5) . . . . ?
N4A C5A C6A C7A 57.4(6) . . . . ?
C8A C6A C7A C11A 1.2(7) . . . . ?
C5A C6A C7A C11A -177.9(4) . . . . ?
C7A C6A C8A C9A -1.4(8) . . . . ?
C5A C6A C8A C9A 177.7(5) . . . . ?
C6A C8A C9A C10A 0.4(8) . . . . ?
C8A C9A C10A C11A 0.8(8) . . . . ?
C6A C7A C11A C10A 0.0(7) . . . . ?
C6A C7A C11A C12A -178.3(4) . . . . ?
C9A C10A C11A C7A -1.0(7) . . . . ?
C9A C10A C11A C12A 177.2(5) . . . . ?
C7A C11A C12A N13A -153.7(4) . . . . ?
C10A C11A C12A N13A 28.1(6) . . . . ?
C11A C12A N13A C14A 79.3(5) . . . . ?
C11A C12A N13A S2A -111.6(4) . . . . ?
O26A S2A N13A C14A -162.6(3) . . . . ?
O27A S2A N13A C14A -32.8(4) . . . . ?
C28A S2A N13A C14A 81.8(4) . . . . ?
O26A S2A N13A C12A 28.4(4) . . . . ?
O27A S2A N13A C12A 158.3(4) . . . . ?
C28A S2A N13A C12A -87.1(4) . . . . ?
C12A N13A C14A C15A 90.6(5) . . . . ?
S2A N13A C14A C15A -78.7(5) . . . . ?
N13A C14A C15A N16 -160.2(4) . . . . ?
C14A C15A N16 C15C -56.2(5) . . . . ?
C14A C15A N16 C15B 174.0(4) . . . . ?
O18A S1A C19A C20A 127.1(4) . . . . ?
O17A S1A C19A C20A -3.4(5) . . . . ?
N4A S1A C19A C20A -117.4(4) . . . . ?
O18A S1A C19A C24A -51.4(5) . . . . ?
O17A S1A C19A C24A 178.1(4) . . . . ?
N4A S1A C19A C24A 64.1(5) . . . . ?
C24A C19A C20A C21A -0.7(8) . . . . ?
S1A C19A C20A C21A -179.2(4) . . . . ?
C19A C20A C21A C22A -2.1(9) . . . . ?
C20A C21A C22A C23A 3.1(10) . . . . ?
C20A C21A C22A C25A -177.3(7) . . . . ?
C21A C22A C23A C24A -1.3(11) . . . . ?
C25A C22A C23A C24A 179.0(7) . . . . ?
C20A C19A C24A C23A 2.4(9) . . . . ?
S1A C19A C24A C23A -179.2(5) . . . . ?
C22A C23A C24A C19A -1.3(11) . . . . ?
O26A S2A C28A C29A -48.6(6) . . . . ?
O27A S2A C28A C29A -179.6(6) . . . . ?
N13A S2A C28A C29A 66.2(6) . . . . ?
O26A S2A C28A C33A 130.7(4) . . . . ?
O27A S2A C28A C33A -0.3(5) . . . . ?
N13A S2A C28A C33A -114.5(4) . . . . ?
C33A C28A C29A C30A 0.3(12) . . . . ?
S2A C28A C29A C30A 179.6(7) . . . . ?
C28A C29A C30A C31A -2.0(15) . . . . ?
C29A C30A C31A C32A 2.0(14) . . . . ?
C29A C30A C31A C34A -177.9(9) . . . . ?
C30A C31A C32A C33A -0.4(10) . . . . ?
C34A C31A C32A C33A 179.5(6) . . . . ?
C29A C28A C33A C32A 1.3(9) . . . . ?
S2A C28A C33A C32A -178.0(4) . . . . ?
C31A C32A C33A C28A -1.2(9) . . . . ?
C2A N1 C2B C3B 57.3(5) . . . . ?
C2C N1 C2B C3B -172.5(4) . . . . ?
N1 C2B C3B N4B 156.1(4) . . . . ?
C2B C3B N4B C5B -74.4(5) . . . . ?
C2B C3B N4B S1B 136.6(4) . . . . ?
O17B S1B N4B C3B -53.8(4) . . . . ?
O18B S1B N4B C3B 178.8(3) . . . . ?
C19B S1B N4B C3B 61.2(4) . . . . ?
O17B S1B N4B C5B 157.6(4) . . . . ?
O18B S1B N4B C5B 30.1(4) . . . . ?
C19B S1B N4B C5B -87.5(4) . . . . ?
C3B N4B C5B C6B -91.0(5) . . . . ?
S1B N4B C5B C6B 57.4(5) . . . . ?
N4B C5B C6B C8B -114.7(5) . . . . ?
N4B C5B C6B C7B 67.2(6) . . . . ?
C8B C6B C7B C11B 1.4(8) . . . . ?
C5B C6B C7B C11B 179.5(5) . . . . ?
C7B C6B C8B C9B -1.1(8) . . . . ?
C5B C6B C8B C9B -179.1(5) . . . . ?
C6B C8B C9B C10B -0.5(9) . . . . ?
C8B C9B C10B C11B 1.7(9) . . . . ?
C6B C7B C11B C10B -0.3(8) . . . . ?
C6B C7B C11B C12B 178.9(5) . . . . ?
C9B C10B C11B C7B -1.3(8) . . . . ?
C9B C10B C11B C12B 179.6(5) . . . . ?
C7B C11B C12B N13B 88.1(6) . . . . ?
C10B C11B C12B N13B -92.7(6) . . . . ?
C11B C12B N13B C14B -76.0(5) . . . . ?
C11B C12B N13B S2B 93.2(5) . . . . ?
O26B S2B N13B C14B -176.0(3) . . . . ?
O27B S2B N13B C14B -47.2(4) . . . . ?
C28B S2B N13B C14B 66.5(4) . . . . ?
O26B S2B N13B C12B 14.6(5) . . . . ?
O27B S2B N13B C12B 143.5(4) . . . . ?
C28B S2B N13B C12B -102.9(4) . . . . ?
C12B N13B C14B C15B -93.3(5) . . . . ?
S2B N13B C14B C15B 96.9(4) . . . . ?
C15C N16 C15B C14B 58.8(5) . . . . ?
C15A N16 C15B C14B -171.6(4) . . . . ?
N13B C14B C15B N16 157.4(4) . . . . ?
O17B S1B C19B C20B 32.2(7) . . . . ?
O18B S1B C19B C20B 162.6(6) . . . . ?
N4B S1B C19B C20B -82.5(6) . . . . ?
O17B S1B C19B C24B -147.7(5) . . . . ?
O18B S1B C19B C24B -17.2(6) . . . . ?
N4B S1B C19B C24B 97.7(5) . . . . ?
C24B C19B C20B C21B -1.9(14) . . . . ?
S1B C19B C20B C21B 178.2(9) . . . . ?
C19B C20B C21B C22B -0.1(19) . . . . ?
C20B C21B C22B C23B 1(2) . . . . ?
C20B C21B C22B C25B 179.5(14) . . . . ?
C21B C22B C23B C24B 0.3(16) . . . . ?
C25B C22B C23B C24B -178.3(11) . . . . ?
C22B C23B C24B C19B -2.2(11) . . . . ?
C20B C19B C24B C23B 3.0(10) . . . . ?
S1B C19B C24B C23B -177.1(5) . . . . ?
O26B S2B C28B C33B 156.6(4) . . . . ?
O27B S2B C28B C33B 26.4(5) . . . . ?
N13B S2B C28B C33B -87.6(4) . . . . ?
O26B S2B C28B C29B -22.3(5) . . . . ?
O27B S2B C28B C29B -152.5(4) . . . . ?
N13B S2B C28B C29B 93.5(4) . . . . ?
C33B C28B C29B C30B 1.0(8) . . . . ?
S2B C28B C29B C30B 179.9(4) . . . . ?
C28B C29B C30B C31B -0.3(8) . . . . ?
C29B C30B C31B C32B 0.3(8) . . . . ?
C29B C30B C31B C34B -179.8(5) . . . . ?
C30B C31B C32B C33B -0.9(8) . . . . ?
C34B C31B C32B C33B 179.2(5) . . . . ?
C31B C32B C33B C28B 1.6(8) . . . . ?
C29B C28B C33B C32B -1.6(8) . . . . ?
S2B C28B C33B C32B 179.5(4) . . . . ?
C2A N1 C2C C3C -57.8(5) . . . . ?
C2B N1 C2C C3C 172.4(4) . . . . ?
N1 C2C C3C N4C -169.7(4) . . . . ?
C2C C3C N4C C5C 107.3(5) . . . . ?
C2C C3C N4C S1C -85.8(5) . . . . ?
O17C S1C N4C C5C 54.0(6) . . . . ?
O18C S1C N4C C5C 179.0(4) . . . . ?
O17D S1C N4C C5C 30.1(9) . . . . ?
C19C S1C N4C C5C -65.0(5) . . . . ?
C19D S1C N4C C5C -58.8(7) . . . . ?
O17C S1C N4C C3C -112.7(5) . . . . ?
O18C S1C N4C C3C 12.3(4) . . . . ?
O17D S1C N4C C3C -136.6(9) . . . . ?
C19C S1C N4C C3C 128.3(4) . . . . ?
C19D S1C N4C C3C 134.5(7) . . . . ?
C3C N4C C5C C6C 62.9(6) . . . . ?
S1C N4C C5C C6C -103.9(5) . . . . ?
N4C C5C C6C C7C -143.2(5) . . . . ?
N4C C5C C6C C8C 37.5(7) . . . . ?
C8C C6C C7C C11C 0.6(7) . . . . ?
C5C C6C C7C C11C -178.7(5) . . . . ?
C7C C6C C8C C9C -0.8(7) . . . . ?
C5C C6C C8C C9C 178.5(5) . . . . ?
C6C C8C C9C C10C 0.8(8) . . . . ?
C8C C9C C10C C11C -0.6(8) . . . . ?
C9C C10C C11C C7C 0.5(7) . . . . ?
C9C C10C C11C C12C 179.8(5) . . . . ?
C6C C7C C11C C10C -0.5(7) . . . . ?
C6C C7C C11C C12C -179.8(5) . . . . ?
C10C C11C C12C N13C -124.7(5) . . . . ?
C7C C11C C12C N13C 54.6(6) . . . . ?
C11C C12C N13C C14C 65.8(6) . . . . ?
C11C C12C N13C S2C -123.7(4) . . . . ?
O27C S2C N13C C14C -2.2(4) . . . . ?
O26C S2C N13C C14C 127.7(4) . . . . ?
C28C S2C N13C C14C -118.7(4) . . . . ?
O27C S2C N13C C12C -172.4(4) . . . . ?
O26C S2C N13C C12C -42.4(4) . . . . ?
C28C S2C N13C C12C 71.1(4) . . . . ?
C12C N13C C14C C15C -100.8(5) . . . . ?
S2C N13C C14C C15C 88.9(4) . . . . ?
C15A N16 C15C C14C -61.0(5) . . . . ?
C15B N16 C15C C14C 66.4(5) . . . . ?
N13C C14C C15C N16 175.7(4) . . . . ?
O17C S1C C19C C20C 11.8(8) . . . . ?
O18C S1C C19C C20C -114.8(7) . . . . ?
N4C S1C C19C C20C 132.0(7) . . . . ?
O17D S1C C19C C20C 27.4(11) . . . . ?
C19D S1C C19C C20C 102(5) . . . . ?
O17C S1C C19C C24C -169.7(7) . . . . ?
O18C S1C C19C C24C 63.8(8) . . . . ?
N4C S1C C19C C24C -49.5(8) . . . . ?
O17D S1C C19C C24C -154.1(11) . . . . ?
C19D S1C C19C C24C -80(5) . . . . ?
C24C C19C C20C C21C -2.1(15) . . . . ?
S1C C19C C20C C21C 176.4(8) . . . . ?
C19C C20C C21C C22C -0.5(16) . . . . ?
C20C C21C C22C C23C 3.0(18) . . . . ?
C20C C21C C22C C25C -177.6(10) . . . . ?
C21C C22C C23C C24C -3.2(18) . . . . ?
C25C C22C C23C C24C 177.4(11) . . . . ?
C22C C23C C24C C19C 0.8(17) . . . . ?
C20C C19C C24C C23C 1.9(15) . . . . ?
S1C C19C C24C C23C -176.6(8) . . . . ?
O17C S1C C19D C20D -27(4) . . . . ?
O18C S1C C19D C20D -162(3) . . . . ?
N4C S1C C19D C20D 87(4) . . . . ?
O17D S1C C19D C20D -16(4) . . . . ?
C19C S1C C19D C20D -122(8) . . . . ?
O17C S1C C19D C24D 152(3) . . . . ?
O18C S1C C19D C24D 18(4) . . . . ?
N4C S1C C19D C24D -93(3) . . . . ?
O17D S1C C19D C24D 163(3) . . . . ?
C19C S1C C19D C24D 58(4) . . . . ?
C24D C19D C20D C21D 5(6) . . . . ?
S1C C19D C20D C21D -176(3) . . . . ?
C19D C20D C21D C22D -6(5) . . . . ?
C20D C21D C22D C23D -2(5) . . . . ?
C20D C21D C22D C25D 173(4) . . . . ?
C21D C22D C23D C24D 11(6) . . . . ?
C25D C22D C23D C24D -164(4) . . . . ?
C22D C23D C24D C19D -12(6) . . . . ?
C20D C19D C24D C23D 4(7) . . . . ?
S1C C19D C24D C23D -175(4) . . . . ?
O27C S2C C28C C29C 155.2(4) . . . . ?
O26C S2C C28C C29C 24.0(5) . . . . ?
N13C S2C C28C C29C -91.4(5) . . . . ?
O27C S2C C28C C33C -32.9(5) . . . . ?
O26C S2C C28C C33C -164.1(4) . . . . ?
N13C S2C C28C C33C 80.6(5) . . . . ?
C33C C28C C29C C30C -0.3(9) . . . . ?
S2C C28C C29C C30C 171.5(5) . . . . ?
C28C C29C C30C C31C -1.2(9) . . . . ?
C29C C30C C31C C32C 2.7(9) . . . . ?
C29C C30C C31C C34C -177.2(6) . . . . ?
C30C C31C C32C C33C -2.8(10) . . . . ?
C34C C31C C32C C33C 177.1(6) . . . . ?
C31C C32C C33C C28C 1.4(9) . . . . ?
C29C C28C C33C C32C 0.3(9) . . . . ?
S2C C28C C33C C32C -171.7(5) . . . . ?
