#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309018.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_4309018
loop_
_publ_author_name
'Md. Alamgir Hossain'
'Paula Morehouse'
'Douglas Powell'
'Kristin Bowman-James'
_publ_contact_author
; 
   Prof. Kristin Bowman-James
   Department of Chemistry 
   University of Kansas 
   2010 Malott Hall
   1251 Wescoe Hall Dr. 
   Lawrence, KS  66045-7582  USA 
;
_publ_contact_author_email       kbowmanjames@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644673
_publ_section_title
;
Tritopic (Cascade) and Ditopic Complexes of Halides with an Azacryptand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2143
_journal_page_last               2149
_journal_paper_doi               10.1021/ic048937e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C36 H60 N8 6+, 6Br 1-, 7.23 (H2 O)'
_chemical_formula_sum            'C36 H74.46 Br6 N8 O7.23'
_chemical_formula_weight         1214.63
_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                107.737(2)
_cell_angle_beta                 101.134(2)
_cell_angle_gamma                90.680(2)
_cell_formula_units_Z            4
_cell_length_a                   10.7509(5)
_cell_length_b                   19.0486(8)
_cell_length_c                   26.3302(12)
_cell_measurement_reflns_used    8321
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.25
_cell_volume                     5024.7(4)
_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 0.989
_diffrn_measured_fraction_theta_max 0.953
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            42510
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        -0.10
_diffrn_standards_number         469
_exptl_absorpt_coefficient_mu    4.844
_exptl_absorpt_correction_T_max  0.7937
_exptl_absorpt_correction_T_min  0.2191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2457
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.254
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         29320
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0720P)²+23.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                22733
_reflns_number_total             29320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048937esi20040803_053427_1.cif
_cod_data_source_block           compound_3_
_cod_database_code               4309018
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
N1A N 0.5131(3) 0.3317(2) 0.04284(15) 0.0151(7) Uani 1 1 d . . .
C2A C 0.5289(4) 0.2522(2) 0.03257(18) 0.0172(8) Uani 1 1 d . . .
H2AA H 0.6208 0.2452 0.0413 0.021 Uiso 1 1 calc R . .
H2AB H 0.4974 0.2262 -0.0068 0.021 Uiso 1 1 calc R . .
C3A C 0.4608(4) 0.2162(2) 0.06478(18) 0.0171(8) Uani 1 1 d . . .
H3AA H 0.3695 0.2252 0.0578 0.020 Uiso 1 1 calc R . .
H3AB H 0.4677 0.1621 0.0519 0.020 Uiso 1 1 calc R . .
N4A N 0.5139(4) 0.2449(2) 0.12452(16) 0.0181(7) Uani 1 1 d . . .
H4AA H 0.4951 0.2933 0.1377 0.022 Uiso 1 1 calc R . .
H4AB H 0.6009 0.2439 0.1307 0.022 Uiso 1 1 calc R . .
C5A C 0.4606(5) 0.1999(3) 0.15435(19) 0.0192(9) Uani 1 1 d . . .
H5AA H 0.3671 0.1923 0.1415 0.023 Uiso 1 1 calc R . .
H5AB H 0.4954 0.1508 0.1456 0.023 Uiso 1 1 calc R . .
C6A C 0.4907(5) 0.2358(2) 0.21491(19) 0.0182(8) Uani 1 1 d . . .
C7A C 0.6057(5) 0.2271(3) 0.2463(2) 0.0230(9) Uani 1 1 d . . .
H7A H 0.6674 0.1989 0.2293 0.028 Uiso 1 1 calc R . .
C8A C 0.6303(5) 0.2596(3) 0.3025(2) 0.0234(10) Uani 1 1 d . . .
H8A H 0.7090 0.2536 0.3238 0.028 Uiso 1 1 calc R . .
C9A C 0.4007(5) 0.2765(3) 0.2408(2) 0.0245(10) Uani 1 1 d . . .
H9A H 0.3217 0.2824 0.2197 0.029 Uiso 1 1 calc R . .
C10A C 0.4253(5) 0.3080(3) 0.2965(2) 0.0257(10) Uani 1 1 d . . .
H10A H 0.3627 0.3349 0.3136 0.031 Uiso 1 1 calc R . .
C11A C 0.5418(5) 0.3007(2) 0.32804(19) 0.0180(8) Uani 1 1 d . . .
C12A C 0.5677(5) 0.3383(2) 0.38876(19) 0.0182(8) Uani 1 1 d . . .
H12A H 0.4868 0.3523 0.4004 0.022 Uiso 1 1 calc R . .
H12B H 0.6056 0.3037 0.4078 0.022 Uiso 1 1 calc R . .
N13A N 0.6572(4) 0.4064(2) 0.40422(16) 0.0188(8) Uani 1 1 d . . .
H13A H 0.7353 0.3925 0.3971 0.023 Uiso 1 1 calc R . .
H13B H 0.6266 0.4355 0.3831 0.023 Uiso 1 1 calc R . .
C14A C 0.6724(5) 0.4498(3) 0.46239(18) 0.0187(8) Uani 1 1 d . . .
H14A H 0.6966 0.4170 0.4850 0.022 Uiso 1 1 calc R . .
H14B H 0.5901 0.4692 0.4692 0.022 Uiso 1 1 calc R . .
C15A C 0.7726(5) 0.5136(3) 0.4792(2) 0.0199(9) Uani 1 1 d . . .
H15A H 0.7873 0.5366 0.5192 0.024 Uiso 1 1 calc R . .
H15B H 0.8532 0.4939 0.4702 0.024 Uiso 1 1 calc R . .
N16A N 0.7401(4) 0.5717(2) 0.45299(16) 0.0166(7) Uani 1 1 d . . .
C17A C 0.6385(4) 0.6132(3) 0.47621(19) 0.0200(9) Uani 1 1 d . . .
H17A H 0.6748 0.6444 0.5140 0.024 Uiso 1 1 calc R . .
H17B H 0.5728 0.5776 0.4779 0.024 Uiso 1 1 calc R . .
C18A C 0.5750(5) 0.6623(3) 0.44395(19) 0.0209(9) Uani 1 1 d . . .
H18A H 0.5080 0.6881 0.4618 0.025 Uiso 1 1 calc R . .
H18B H 0.6390 0.7002 0.4440 0.025 Uiso 1 1 calc R . .
N19A N 0.5179(4) 0.6182(2) 0.38681(16) 0.0189(8) Uani 1 1 d . . .
H19A H 0.4738 0.5765 0.3868 0.023 Uiso 1 1 calc R . .
H19B H 0.5819 0.6032 0.3682 0.023 Uiso 1 1 calc R . .
C20A C 0.4298(5) 0.6603(3) 0.3577(2) 0.0208(9) Uani 1 1 d . . .
H20A H 0.4696 0.7106 0.3654 0.025 Uiso 1 1 calc R . .
H20B H 0.3501 0.6653 0.3716 0.025 Uiso 1 1 calc R . .
C21A C 0.3991(4) 0.6223(2) 0.29698(19) 0.0181(8) Uani 1 1 d . . .
C22A C 0.4497(5) 0.6516(3) 0.2625(2) 0.0206(9) Uani 1 1 d . . .
H22A H 0.5044 0.6957 0.2773 0.025 Uiso 1 1 calc R . .
C23A C 0.4215(5) 0.6176(3) 0.2069(2) 0.0208(9) Uani 1 1 d . . .
H23A H 0.4581 0.6381 0.1839 0.025 Uiso 1 1 calc R . .
C24A C 0.3167(4) 0.5586(3) 0.2742(2) 0.0195(9) Uani 1 1 d . . .
H24A H 0.2799 0.5382 0.2971 0.023 Uiso 1 1 calc R . .
C25A C 0.2884(4) 0.5247(3) 0.2183(2) 0.0194(9) Uani 1 1 d . . .
H25A H 0.2328 0.4810 0.2032 0.023 Uiso 1 1 calc R . .
C26A C 0.3402(4) 0.5537(2) 0.18391(19) 0.0175(8) Uani 1 1 d . . .
C27A C 0.3062(5) 0.5198(3) 0.12310(19) 0.0195(9) Uani 1 1 d . . .
H27A H 0.2125 0.5114 0.1114 0.023 Uiso 1 1 calc R . .
H27B H 0.3348 0.5549 0.1060 0.023 Uiso 1 1 calc R . .
N28A N 0.3643(4) 0.4479(2) 0.10316(15) 0.0168(7) Uani 1 1 d . . .
H28A H 0.4501 0.4539 0.1178 0.020 Uiso 1 1 calc R . .
H28B H 0.3287 0.4129 0.1148 0.020 Uiso 1 1 calc R . .
C29A C 0.3438(4) 0.4214(3) 0.04227(19) 0.0179(8) Uani 1 1 d . . .
H29A H 0.3952 0.4544 0.0303 0.022 Uiso 1 1 calc R . .
H29B H 0.2532 0.4239 0.0265 0.022 Uiso 1 1 calc R . .
C30A C 0.3803(4) 0.3426(2) 0.02106(19) 0.0176(8) Uani 1 1 d . . .
H30A H 0.3232 0.3094 0.0304 0.021 Uiso 1 1 calc R . .
H30B H 0.3665 0.3280 -0.0192 0.021 Uiso 1 1 calc R . .
C31A C 0.5969(4) 0.3625(3) 0.01541(18) 0.0168(8) Uani 1 1 d . . .
H31A H 0.5696 0.4117 0.0147 0.020 Uiso 1 1 calc R . .
H31B H 0.5854 0.3302 -0.0228 0.020 Uiso 1 1 calc R . .
C32A C 0.7362(4) 0.3705(3) 0.04144(19) 0.0187(9) Uani 1 1 d . . .
H32A H 0.7653 0.3210 0.0402 0.022 Uiso 1 1 calc R . .
H32B H 0.7846 0.3909 0.0201 0.022 Uiso 1 1 calc R . .
N33A N 0.7647(4) 0.4198(2) 0.09931(16) 0.0175(7) Uani 1 1 d . . .
H33A H 0.7346 0.3963 0.1208 0.021 Uiso 1 1 calc R . .
H33B H 0.7238 0.4624 0.1018 0.021 Uiso 1 1 calc R . .
C34A C 0.9051(4) 0.4389(3) 0.1197(2) 0.0204(9) Uani 1 1 d . . .
H34A H 0.9504 0.3934 0.1092 0.024 Uiso 1 1 calc R . .
H34B H 0.9336 0.4735 0.1021 0.024 Uiso 1 1 calc R . .
C35A C 0.9394(4) 0.4735(3) 0.1802(2) 0.0188(9) Uani 1 1 d . . .
C36A C 0.9152(5) 0.5470(3) 0.2048(2) 0.0226(9) Uani 1 1 d . . .
H36A H 0.8762 0.5755 0.1830 0.027 Uiso 1 1 calc R . .
C37A C 0.9482(5) 0.5779(3) 0.2610(2) 0.0233(10) Uani 1 1 d . . .
H37A H 0.9312 0.6276 0.2777 0.028 Uiso 1 1 calc R . .
C38A C 0.9978(4) 0.4328(3) 0.2124(2) 0.0206(9) Uani 1 1 d . . .
H38A H 1.0149 0.3832 0.1959 0.025 Uiso 1 1 calc R . .
C39A C 1.0313(4) 0.4639(3) 0.2685(2) 0.0204(9) Uani 1 1 d . . .
H39A H 1.0716 0.4355 0.2901 0.025 Uiso 1 1 calc R . .
C40A C 1.0063(4) 0.5365(3) 0.2933(2) 0.0211(9) Uani 1 1 d . . .
C41A C 1.0406(5) 0.5691(3) 0.3534(2) 0.0244(10) Uani 1 1 d . . .
H41A H 1.0729 0.6213 0.3629 0.029 Uiso 1 1 calc R . .
H41B H 1.1096 0.5422 0.3681 0.029 Uiso 1 1 calc R . .
N42A N 0.9286(4) 0.5652(2) 0.37913(17) 0.0205(8) Uani 1 1 d . . .
H42A H 0.8677 0.5938 0.3678 0.025 Uiso 1 1 calc R . .
H42B H 0.8939 0.5172 0.3674 0.025 Uiso 1 1 calc R . .
C43A C 0.9632(4) 0.5912(3) 0.44018(19) 0.0205(9) Uani 1 1 d . . .
H43A H 1.0357 0.6291 0.4524 0.025 Uiso 1 1 calc R . .
H43B H 0.9906 0.5490 0.4531 0.025 Uiso 1 1 calc R . .
C44A C 0.8532(5) 0.6234(3) 0.4653(2) 0.0212(9) Uani 1 1 d . . .
H44A H 0.8831 0.6426 0.5053 0.025 Uiso 1 1 calc R . .
H44B H 0.8276 0.6659 0.4526 0.025 Uiso 1 1 calc R . .
N1B N 0.2185(4) 1.0739(2) 0.46205(16) 0.0160(7) Uani 1 1 d . . .
C2B C 0.2037(5) 1.0146(3) 0.48611(19) 0.0185(8) Uani 1 1 d . . .
H2BA H 0.1127 0.9971 0.4772 0.022 Uiso 1 1 calc R . .
H2BB H 0.2294 1.0355 0.5263 0.022 Uiso 1 1 calc R . .
C3B C 0.2808(5) 0.9486(3) 0.46688(19) 0.0195(9) Uani 1 1 d . . .
H3BA H 0.3724 0.9652 0.4774 0.023 Uiso 1 1 calc R . .
H3BB H 0.2665 0.9119 0.4853 0.023 Uiso 1 1 calc R . .
N4B N 0.2460(4) 0.9129(2) 0.40697(16) 0.0181(7) Uani 1 1 d . . .
H4BA H 0.2738 0.9440 0.3900 0.022 Uiso 1 1 calc R . .
H4BB H 0.1588 0.9060 0.3964 0.022 Uiso 1 1 calc R . .
C5B C 0.3011(5) 0.8401(2) 0.38840(19) 0.0190(9) Uani 1 1 d . . .
H5BA H 0.2693 0.8058 0.4055 0.023 Uiso 1 1 calc R . .
H5BB H 0.3948 0.8469 0.4002 0.023 Uiso 1 1 calc R . .
C6B C 0.2660(5) 0.8070(3) 0.32725(19) 0.0187(9) Uani 1 1 d . . .
C7B C 0.1673(5) 0.7526(3) 0.3028(2) 0.0209(9) Uani 1 1 d . . .
H7B H 0.1190 0.7371 0.3246 0.025 Uiso 1 1 calc R . .
C8B C 0.1386(5) 0.7206(3) 0.24668(19) 0.0207(9) Uani 1 1 d . . .
H8B H 0.0709 0.6832 0.2303 0.025 Uiso 1 1 calc R . .
C9B C 0.3322(5) 0.8307(3) 0.2947(2) 0.0226(9) Uani 1 1 d . . .
H9B H 0.3978 0.8694 0.3110 0.027 Uiso 1 1 calc R . .
C10B C 0.3042(5) 0.7988(3) 0.2385(2) 0.0228(9) Uani 1 1 d . . .
H10B H 0.3509 0.8153 0.2165 0.027 Uiso 1 1 calc R . .
C11B C 0.2076(4) 0.7426(2) 0.21434(19) 0.0182(8) Uani 1 1 d . . .
C12B C 0.1846(4) 0.7054(2) 0.15387(18) 0.0176(8) Uani 1 1 d . . .
H12C H 0.1502 0.6538 0.1454 0.021 Uiso 1 1 calc R . .
H12D H 0.2665 0.7040 0.1418 0.021 Uiso 1 1 calc R . .
N13B N 0.0932(4) 0.7444(2) 0.12275(16) 0.0160(7) Uani 1 1 d . . .
H13C H 0.0124 0.7367 0.1278 0.019 Uiso 1 1 calc R . .
H13D H 0.1154 0.7944 0.1359 0.019 Uiso 1 1 calc R . .
C14B C 0.0946(4) 0.7169(2) 0.06392(18) 0.0167(8) Uani 1 1 d . . .
H14C H 0.0775 0.6625 0.0506 0.020 Uiso 1 1 calc R . .
H14D H 0.1800 0.7286 0.0584 0.020 Uiso 1 1 calc R . .
C15B C -0.0041(4) 0.7513(2) 0.03122(19) 0.0171(8) Uani 1 1 d . . .
H15C H -0.0095 0.7257 -0.0081 0.021 Uiso 1 1 calc R . .
H15D H -0.0881 0.7430 0.0395 0.021 Uiso 1 1 calc R . .
N16B N 0.0228(4) 0.8313(2) 0.04214(16) 0.0146(7) Uani 1 1 d . . .
C17B C 0.1326(4) 0.8424(2) 0.01851(19) 0.0177(8) Uani 1 1 d . . .
H17C H 0.1045 0.8288 -0.0216 0.021 Uiso 1 1 calc R . .
H17D H 0.1978 0.8088 0.0263 0.021 Uiso 1 1 calc R . .
C18B C 0.1920(4) 0.9208(3) 0.04011(19) 0.0185(8) Uani 1 1 d . . .
H18C H 0.2640 0.9246 0.0224 0.022 Uiso 1 1 calc R . .
H18D H 0.1285 0.9546 0.0309 0.022 Uiso 1 1 calc R . .
N19B N 0.2386(4) 0.9438(2) 0.10057(16) 0.0166(7) Uani 1 1 d . . .
H19C H 0.2916 0.9098 0.1093 0.020 Uiso 1 1 calc R . .
H19D H 0.1705 0.9445 0.1172 0.020 Uiso 1 1 calc R . .
C20B C 0.3090(5) 1.0188(2) 0.12165(19) 0.0186(9) Uani 1 1 d . . .
H20C H 0.3918 1.0153 0.1102 0.022 Uiso 1 1 calc R . .
H20D H 0.2595 1.0529 0.1052 0.022 Uiso 1 1 calc R . .
C21B C 0.3320(4) 1.0504(2) 0.18258(19) 0.0180(8) Uani 1 1 d . . .
C22B C 0.2511(5) 1.0989(3) 0.2072(2) 0.0265(11) Uani 1 1 d . . .
H22B H 0.1783 1.1106 0.1853 0.032 Uiso 1 1 calc R . .
C23B C 0.2742(5) 1.1307(3) 0.2630(2) 0.0270(11) Uani 1 1 d . . .
H23B H 0.2173 1.1638 0.2792 0.032 Uiso 1 1 calc R . .
C24B C 0.4353(5) 1.0310(3) 0.2154(2) 0.0280(11) Uani 1 1 d . . .
H24B H 0.4895 0.9957 0.1993 0.034 Uiso 1 1 calc R . .
C25B C 0.4588(5) 1.0633(3) 0.2716(2) 0.0280(11) Uani 1 1 d . . .
H25B H 0.5295 1.0501 0.2937 0.034 Uiso 1 1 calc R . .
C26B C 0.3805(5) 1.1143(3) 0.29556(19) 0.0191(9) Uani 1 1 d . . .
C27B C 0.4103(5) 1.1543(3) 0.35603(19) 0.0203(9) Uani 1 1 d . . .
H27C H 0.5036 1.1641 0.3687 0.024 Uiso 1 1 calc R . .
H27D H 0.3722 1.2025 0.3630 0.024 Uiso 1 1 calc R . .
N28B N 0.3618(4) 1.1116(2) 0.38797(16) 0.0180(7) Uani 1 1 d . . .
H28C H 0.4039 1.0692 0.3848 0.022 Uiso 1 1 calc R . .
H28D H 0.2767 1.0980 0.3740 0.022 Uiso 1 1 calc R . .
C29B C 0.3807(5) 1.1567(2) 0.44727(19) 0.0187(9) Uani 1 1 d . . .
H29C H 0.3259 1.1987 0.4511 0.022 Uiso 1 1 calc R . .
H29D H 0.4702 1.1772 0.4609 0.022 Uiso 1 1 calc R . .
C30B C 0.3482(4) 1.1100(3) 0.48151(19) 0.0189(9) Uani 1 1 d . . .
H30C H 0.4096 1.0716 0.4809 0.023 Uiso 1 1 calc R . .
H30D H 0.3574 1.1419 0.5197 0.023 Uiso 1 1 calc R . .
C31B C 0.1278(5) 1.1297(3) 0.4795(2) 0.0205(9) Uani 1 1 d . . .
H31C H 0.1530 1.1758 0.4728 0.025 Uiso 1 1 calc R . .
H31D H 0.1336 1.1411 0.5192 0.025 Uiso 1 1 calc R . .
C32B C -0.0100(5) 1.1052(3) 0.4502(2) 0.0226(9) Uani 1 1 d . . .
H32C H -0.0363 1.0596 0.4572 0.027 Uiso 1 1 calc R . .
H32D H -0.0655 1.1440 0.4650 0.027 Uiso 1 1 calc R . .
N33B N -0.0274(4) 1.0909(3) 0.39040(17) 0.0221(8) Uani 1 1 d . . .
H33C H 0.0104 1.0486 0.3754 0.026 Uiso 1 1 calc R . .
H33D H 0.0118 1.1296 0.3839 0.026 Uiso 1 1 calc R . .
C34B C -0.1664(5) 1.0822(3) 0.3636(2) 0.0260(10) Uani 1 1 d . . .
H34C H -0.2127 1.0508 0.3788 0.031 Uiso 1 1 calc R . .
H34D H -0.2013 1.1314 0.3723 0.031 Uiso 1 1 calc R . .
C35B C -0.1887(5) 1.0483(3) 0.3029(2) 0.0229(10) Uani 1 1 d . . .
C36B C -0.1550(5) 1.0862(3) 0.2695(2) 0.0274(11) Uani 1 1 d . . .
H36B H -0.1145 1.1347 0.2852 0.033 Uiso 1 1 calc R . .
C37B C -0.1805(5) 1.0534(3) 0.2131(2) 0.0244(10) Uani 1 1 d . . .
H37B H -0.1566 1.0795 0.1906 0.029 Uiso 1 1 calc R . .
C38B C -0.2478(5) 0.9765(3) 0.2792(2) 0.0230(9) Uani 1 1 d . . .
H38B H -0.2699 0.9496 0.3016 0.028 Uiso 1 1 calc R . .
C39B C -0.2738(5) 0.9449(3) 0.2232(2) 0.0226(9) Uani 1 1 d . . .
H39B H -0.3150 0.8966 0.2075 0.027 Uiso 1 1 calc R . .
C40B C -0.2407(4) 0.9825(3) 0.1896(2) 0.0199(9) Uani 1 1 d . . .
C41B C -0.2746(4) 0.9470(3) 0.1286(2) 0.0201(9) Uani 1 1 d . . .
H41C H -0.3337 0.9027 0.1200 0.024 Uiso 1 1 calc R . .
H41D H -0.3196 0.9821 0.1119 0.024 Uiso 1 1 calc R . .
N42B N -0.1609(4) 0.9246(2) 0.10378(17) 0.0181(7) Uani 1 1 d . . .
H42C H -0.1176 0.9662 0.1031 0.022 Uiso 1 1 calc R . .
H42D H -0.1073 0.9028 0.1252 0.022 Uiso 1 1 calc R . .
C43B C -0.1964(4) 0.8724(3) 0.04757(19) 0.0184(8) Uani 1 1 d . . .
H43C H -0.2690 0.8907 0.0270 0.022 Uiso 1 1 calc R . .
H43D H -0.2249 0.8238 0.0493 0.022 Uiso 1 1 calc R . .
C44B C -0.0894(4) 0.8622(3) 0.01681(18) 0.0174(8) Uani 1 1 d . . .
H44C H -0.1217 0.8289 -0.0207 0.021 Uiso 1 1 calc R . .
H44D H -0.0623 0.9107 0.0142 0.021 Uiso 1 1 calc R . .
Br1A Br 0.61489(5) 0.43220(3) 0.20533(2) 0.02505(15) Uani 0.971(2) 1 d P A 1
Br1B Br 0.673(2) 0.4806(12) 0.3067(11) 0.040(7) Uani 0.029(2) 1 d P A 2
Br2 Br 0.19380(4) 0.31567(3) 0.119353(19) 0.01985(10) Uani 1 1 d . . .
Br3 Br 0.33887(5) 0.48515(3) 0.397381(19) 0.02195(10) Uani 1 1 d . . .
Br4 Br 0.61085(4) 0.56597(2) 0.09316(2) 0.02004(10) Uani 1 1 d . . .
Br5 Br 0.09256(5) 0.92243(3) 0.19556(2) 0.02245(10) Uani 1 1 d . . .
Br6 Br 0.43242(4) 0.81575(3) 0.116761(19) 0.01981(10) Uani 1 1 d . . .
Br7 Br 0.54850(5) 0.98527(3) 0.396871(19) 0.02090(10) Uani 1 1 d . . .
Br8 Br 0.11161(5) 1.23940(3) 0.38137(2) 0.02616(11) Uani 1 1 d . . .
Br9 Br -0.02488(4) 1.06897(3) 0.089495(19) 0.02003(10) Uani 1 1 d . . .
Br10 Br 0.74250(5) 0.24912(3) 0.50003(2) 0.02703(11) Uani 1 1 d . . .
Br11 Br 0.5000 0.0000 0.0000 0.02734(15) Uani 1 2 d S . .
Br12 Br 0.0000 0.5000 0.0000 0.02385(14) Uani 1 2 d S . .
Br13 Br -0.06068(5) 0.89472(3) 0.37584(3) 0.02335(16) Uani 0.850(2) 1 d P B 1
Br14 Br -0.2301(6) 0.7377(3) 0.3780(2) 0.0357(17) Uani 0.107(2) 1 d P C 2
Br15 Br 0.9456(10) 0.3927(6) 0.3798(5) 0.020(3) Uani 0.044(2) 1 d PU D 3
O1S O 0.5492(4) 0.4713(2) 0.32397(17) 0.0309(9) Uani 0.971(2) 1 d P A 1
H1SA H 0.5678 0.4604 0.2907 0.037 Uiso 0.971(2) 1 d PR A 1
H1SB H 0.4889 0.4598 0.3405 0.037 Uiso 0.971(2) 1 d PR A 1
O2S O 0.7719(4) 0.2976(2) 0.14955(16) 0.0258(7) Uani 1 1 d . . .
H2SA H 0.7578 0.3252 0.1821 0.031 Uiso 1 1 d R . .
H2SB H 0.8426 0.2746 0.1573 0.031 Uiso 1 1 d R . .
O3S O 0.8753(4) 0.3344(3) 0.42813(18) 0.0327(9) Uani 0.956(2) 1 d P D 1
H3SA H 0.9455 0.3167 0.4168 0.039 Uiso 0.956(2) 1 d PR D 1
H3SB H 0.8488 0.3039 0.4449 0.039 Uiso 0.956(2) 1 d PR D 1
O4S O 0.7133(4) 0.6135(2) 0.32153(17) 0.0235(8) Uani 0.893(2) 1 d P C 1
H4SA H 0.7310 0.6489 0.3080 0.028 Uiso 0.893(2) 1 d PR C 1
H4SB H 0.6941 0.5709 0.2958 0.028 Uiso 0.893(2) 1 d PR C 1
O5S O 0.8209(4) 0.4163(2) 0.32761(17) 0.0277(8) Uani 0.956(2) 1 d P D 1
H5SA H 0.7538 0.4104 0.2999 0.033 Uiso 0.956(2) 1 d PR D 1
H5SB H 0.8654 0.3763 0.3195 0.033 Uiso 0.956(2) 1 d PR D 1
O6S O 0.1317(4) 0.9874(2) 0.3199(2) 0.0346(10) Uani 1 1 d . . .
H6SA H 0.1246 0.9841 0.2870 0.042 Uiso 1 1 d R . .
H6SB H 0.0765 0.9597 0.3272 0.042 Uiso 1 1 d R . .
O7S O -0.1390(4) 0.7948(2) 0.15128(17) 0.0279(8) Uani 1 1 d . . .
H7SA H -0.0912 0.8308 0.1788 0.033 Uiso 1 1 d R . .
H7SB H -0.1827 0.7708 0.1678 0.033 Uiso 1 1 d R . .
O8S O -0.1005(4) 0.6288(2) 0.09456(19) 0.0357(10) Uani 1 1 d . . .
H8SA H -0.1827 0.6161 0.0917 0.043 Uiso 1 1 d R . .
H8SB H -0.0686 0.5890 0.0747 0.043 Uiso 1 1 d R . .
O9S O 0.0032(4) 0.2366(2) 0.17443(17) 0.0290(8) Uani 1 1 d . . .
H9SA H 0.0593 0.2587 0.1626 0.035 Uiso 1 1 d R . .
H9SB H -0.0153 0.1897 0.1536 0.035 Uiso 1 1 d R . .
O10S O 0.6558(4) 0.7343(2) 0.18124(17) 0.0285(8) Uani 1 1 d . . .
H10C H 0.6459 0.6863 0.1611 0.034 Uiso 1 1 d R . .
H10D H 0.5887 0.7549 0.1670 0.034 Uiso 1 1 d R . .
O11S O -0.0199(5) 0.7365(3) 0.4087(2) 0.0359(11) Uani 0.893(2) 1 d P C 1
H11A H -0.0259 0.7796 0.4015 0.043 Uiso 0.893(2) 1 d PR C 1
H11B H 0.0503 0.7433 0.4346 0.043 Uiso 0.893(2) 1 d PR C 1
O12S O 0.6263(4) 0.8085(2) 0.38029(18) 0.0288(9) Uani 0.893(2) 1 d P C 1
H12E H 0.6729 0.7917 0.3546 0.035 Uiso 0.893(2) 1 d PR C 1
H12F H 0.6330 0.8581 0.3886 0.035 Uiso 0.893(2) 1 d PR C 1
O13S O -0.0518(5) 1.2937(3) 0.28144(19) 0.0421(11) Uani 1 1 d . . .
H13E H 0.0135 1.2726 0.2982 0.050 Uiso 1 1 d R . .
H13F H -0.0456 1.2760 0.2459 0.050 Uiso 1 1 d R . .
O14S O -0.3126(4) 1.1297(2) 0.09682(19) 0.0389(11) Uani 1 1 d . . .
H14E H -0.2346 1.1243 0.0891 0.047 Uiso 1 1 d R . .
H14F H -0.3627 1.0968 0.0676 0.047 Uiso 1 1 d R . .
O15S O 0.7597(4) 0.7405(3) 0.29028(19) 0.0309(9) Uani 0.893(2) 1 d P C 1
H15E H 0.8246 0.7767 0.3000 0.037 Uiso 0.893(2) 1 d PR C 1
H15F H 0.7291 0.7383 0.2552 0.037 Uiso 0.893(2) 1 d PR C 1
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'
Br Br -0.2901 2.4595 '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
C2A N1A C30A 109.7(3) . . ?
C2A N1A C31A 109.9(3) . . ?
C30A N1A C31A 108.6(4) . . ?
N1A C2A C3A 114.9(4) . . ?
N4A C3A C2A 112.5(4) . . ?
C3A N4A C5A 111.4(3) . . ?
C6A C5A N4A 112.8(4) . . ?
C7A C6A C9A 119.1(4) . . ?
C7A C6A C5A 120.9(4) . . ?
C9A C6A C5A 119.9(4) . . ?
C6A C7A C8A 119.8(5) . . ?
C11A C8A C7A 121.1(5) . . ?
C10A C9A C6A 120.8(5) . . ?
C9A C10A C11A 120.3(5) . . ?
C8A C11A C10A 119.0(4) . . ?
C8A C11A C12A 122.0(4) . . ?
C10A C11A C12A 119.0(4) . . ?
N13A C12A C11A 110.5(4) . . ?
C14A N13A C12A 112.1(4) . . ?
N13A C14A C15A 111.9(4) . . ?
N16A C15A C14A 114.6(4) . . ?
C17A N16A C44A 108.4(4) . . ?
C17A N16A C15A 108.8(4) . . ?
C44A N16A C15A 109.0(4) . . ?
N16A C17A C18A 113.9(4) . . ?
N19A C18A C17A 111.2(4) . . ?
C18A N19A C20A 112.8(4) . . ?
N19A C20A C21A 111.6(4) . . ?
C22A C21A C24A 118.6(4) . . ?
C22A C21A C20A 120.4(4) . . ?
C24A C21A C20A 121.0(4) . . ?
C23A C22A C21A 120.8(4) . . ?
C22A C23A C26A 120.8(5) . . ?
C25A C24A C21A 120.3(5) . . ?
C24A C25A C26A 120.9(4) . . ?
C25A C26A C23A 118.5(4) . . ?
C25A C26A C27A 121.7(4) . . ?
C23A C26A C27A 119.8(4) . . ?
N28A C27A C26A 113.0(4) . . ?
C29A N28A C27A 111.4(3) . . ?
N28A C29A C30A 111.8(4) . . ?
N1A C30A C29A 114.2(4) . . ?
N1A C31A C32A 114.8(4) . . ?
N33A C32A C31A 113.1(4) . . ?
C32A N33A C34A 111.1(4) . . ?
C35A C34A N33A 112.3(4) . . ?
C38A C35A C36A 119.4(5) . . ?
C38A C35A C34A 119.6(4) . . ?
C36A C35A C34A 121.0(4) . . ?
C37A C36A C35A 119.9(5) . . ?
C36A C37A C40A 120.4(5) . . ?
C39A C38A C35A 120.6(5) . . ?
C38A C39A C40A 120.3(5) . . ?
C39A C40A C37A 119.3(5) . . ?
C39A C40A C41A 120.1(5) . . ?
C37A C40A C41A 120.5(5) . . ?
C40A C41A N42A 111.6(4) . . ?
C43A N42A C41A 112.8(4) . . ?
N42A C43A C44A 112.0(4) . . ?
N16A C44A C43A 115.3(4) . . ?
C30B N1B C2B 110.6(4) . . ?
C30B N1B C31B 108.6(4) . . ?
C2B N1B C31B 108.2(4) . . ?
N1B C2B C3B 114.4(4) . . ?
N4B C3B C2B 112.1(4) . . ?
C3B N4B C5B 113.1(4) . . ?
N4B C5B C6B 111.1(4) . . ?
C9B C6B C7B 118.9(4) . . ?
C9B C6B C5B 120.3(4) . . ?
C7B C6B C5B 120.8(4) . . ?
C6B C7B C8B 120.5(5) . . ?
C11B C8B C7B 120.5(4) . . ?
C6B C9B C10B 120.9(5) . . ?
C9B C10B C11B 119.7(5) . . ?
C8B C11B C10B 119.4(4) . . ?
C8B C11B C12B 121.7(4) . . ?
C10B C11B C12B 118.9(4) . . ?
C11B C12B N13B 112.3(4) . . ?
C14B N13B C12B 110.7(3) . . ?
N13B C14B C15B 111.5(4) . . ?
N16B C15B C14B 113.9(4) . . ?
C15B N16B C17B 108.8(3) . . ?
C15B N16B C44B 109.8(3) . . ?
C17B N16B C44B 109.4(3) . . ?
N16B C17B C18B 113.4(4) . . ?
N19B C18B C17B 111.2(4) . . ?
C18B N19B C20B 111.5(4) . . ?
C21B C20B N19B 112.6(4) . . ?
C22B C21B C24B 118.8(5) . . ?
C22B C21B C20B 120.5(4) . . ?
C24B C21B C20B 120.7(4) . . ?
C21B C22B C23B 121.0(5) . . ?
C22B C23B C26B 120.3(5) . . ?
C25B C24B C21B 120.0(5) . . ?
C26B C25B C24B 120.6(5) . . ?
C25B C26B C23B 119.1(5) . . ?
C25B C26B C27B 121.3(4) . . ?
C23B C26B C27B 119.6(4) . . ?
N28B C27B C26B 112.8(4) . . ?
C27B N28B C29B 111.1(4) . . ?
N28B C29B C30B 111.2(4) . . ?
N1B C30B C29B 112.9(4) . . ?
N1B C31B C32B 113.7(4) . . ?
N33B C32B C31B 111.9(4) . . ?
C32B N33B C34B 111.2(4) . . ?
C35B C34B N33B 112.6(4) . . ?
C36B C35B C38B 119.1(5) . . ?
C36B C35B C34B 122.1(5) . . ?
C38B C35B C34B 118.8(5) . . ?
C35B C36B C37B 120.3(5) . . ?
C40B C37B C36B 120.4(5) . . ?
C39B C38B C35B 120.1(5) . . ?
C38B C39B C40B 121.1(5) . . ?
C39B C40B C37B 119.0(5) . . ?
C39B C40B C41B 119.5(4) . . ?
C37B C40B C41B 121.5(5) . . ?
N42B C41B C40B 113.1(4) . . ?
C43B N42B C41B 112.4(4) . . ?
N42B C43B C44B 113.7(4) . . ?
N16B C44B C43B 113.9(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
N1A C2A 1.473(6) . ?
N1A C30A 1.474(6) . ?
N1A C31A 1.475(6) . ?
C2A C3A 1.518(6) . ?
C3A N4A 1.490(6) . ?
N4A C5A 1.501(6) . ?
C5A C6A 1.498(6) . ?
C6A C7A 1.390(7) . ?
C6A C9A 1.397(7) . ?
C7A C8A 1.391(7) . ?
C8A C11A 1.383(7) . ?
C9A C10A 1.376(7) . ?
C10A C11A 1.396(7) . ?
C11A C12A 1.507(6) . ?
C12A N13A 1.506(6) . ?
N13A C14A 1.478(6) . ?
C14A C15A 1.514(7) . ?
C15A N16A 1.484(6) . ?
N16A C17A 1.475(6) . ?
N16A C44A 1.476(6) . ?
C17A C18A 1.530(7) . ?
C18A N19A 1.486(6) . ?
N19A C20A 1.496(6) . ?
C20A C21A 1.509(7) . ?
C21A C22A 1.387(7) . ?
C21A C24A 1.395(6) . ?
C22A C23A 1.379(7) . ?
C23A C26A 1.390(6) . ?
C24A C25A 1.386(7) . ?
C25A C26A 1.388(7) . ?
C26A C27A 1.501(6) . ?
C27A N28A 1.500(6) . ?
N28A C29A 1.497(6) . ?
C29A C30A 1.519(6) . ?
C31A C32A 1.507(6) . ?
C32A N33A 1.496(6) . ?
N33A C34A 1.501(6) . ?
C34A C35A 1.496(7) . ?
C35A C38A 1.386(7) . ?
C35A C36A 1.403(7) . ?
C36A C37A 1.387(7) . ?
C37A C40A 1.397(7) . ?
C38A C39A 1.384(7) . ?
C39A C40A 1.391(7) . ?
C40A C41A 1.482(7) . ?
C41A N42A 1.503(6) . ?
N42A C43A 1.499(6) . ?
C43A C44A 1.511(7) . ?
N1B C30B 1.471(6) . ?
N1B C2B 1.474(6) . ?
N1B C31B 1.480(6) . ?
C2B C3B 1.524(6) . ?
C3B N4B 1.484(6) . ?
N4B C5B 1.493(6) . ?
C5B C6B 1.508(6) . ?
C6B C9B 1.382(7) . ?
C6B C7B 1.385(7) . ?
C7B C8B 1.385(7) . ?
C8B C11B 1.381(7) . ?
C9B C10B 1.388(7) . ?
C10B C11B 1.390(7) . ?
C11B C12B 1.502(6) . ?
C12B N13B 1.505(6) . ?
N13B C14B 1.479(6) . ?
C14B C15B 1.518(6) . ?
C15B N16B 1.476(5) . ?
N16B C17B 1.478(6) . ?
N16B C44B 1.481(6) . ?
C17B C18B 1.511(6) . ?
C18B N19B 1.496(6) . ?
N19B C20B 1.501(6) . ?
C20B C21B 1.501(6) . ?
C21B C22B 1.379(7) . ?
C21B C24B 1.397(7) . ?
C22B C23B 1.379(7) . ?
C23B C26B 1.390(7) . ?
C24B C25B 1.388(7) . ?
C25B C26B 1.380(7) . ?
C26B C27B 1.509(7) . ?
C27B N28B 1.489(6) . ?
N28B C29B 1.508(6) . ?
C29B C30B 1.527(7) . ?
C31B C32B 1.527(7) . ?
C32B N33B 1.487(6) . ?
N33B C34B 1.508(6) . ?
C34B C35B 1.499(7) . ?
C35B C36B 1.389(8) . ?
C35B C38B 1.403(7) . ?
C36B C37B 1.395(7) . ?
C37B C40B 1.393(7) . ?
C38B C39B 1.380(7) . ?
C39B C40B 1.388(7) . ?
C40B C41B 1.510(7) . ?
C41B N42B 1.501(6) . ?
N42B C43B 1.484(6) . ?
C43B C44B 1.512(7) . ?
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
N4A H4AB O2S 0.92 1.99 2.822(5) 149.2 .
N4A H4AB O14S 0.92 2.36 2.911(6) 118.2 1_645
N13A H13A O3S 0.92 2.07 2.794(6) 134.9 .
N13A H13A O5S 0.92 2.36 2.967(6) 123.8 .
N19A H19A Br3 0.92 2.37 3.275(4) 169.2 .
N19A H19B O4S 0.92 2.09 2.946(6) 155.2 .
N28A H28A Br1A 0.92 2.76 3.507(4) 138.5 .
N28A H28A Br4 0.92 3.03 3.556(4) 118.3 .
N28A H28B Br2 0.92 2.39 3.276(4) 162.9 .
N33A H33A O2S 0.92 2.24 3.002(6) 139.2 .
N33A H33A Br1A 0.92 2.70 3.433(4) 137.6 .
N33A H33B Br4 0.92 2.37 3.287(4) 171.1 .
N42A H42A O4S 0.92 1.97 2.837(5) 155.7 .
N42A H42A Br14 0.92 2.90 3.726(8) 149.8 1_655
N42A H42B O5S 0.92 1.96 2.864(6) 168.4 .
N4B H4BA O6S 0.92 2.51 3.117(6) 123.8 .
N4B H4BA Br7 0.92 3.00 3.606(4) 124.4 .
N4B H4BB Br13 0.92 2.31 3.228(4) 175.9 .
N13B H13C O7S 0.92 2.07 2.839(5) 140.6 .
N13B H13C O8S 0.92 2.21 2.834(5) 124.2 .
N13B H13D Br5 0.92 2.51 3.350(4) 151.7 .
N19B H19C Br6 0.92 2.39 3.299(4) 170.6 .
N19B H19D Br5 0.92 2.52 3.318(4) 145.8 .
N28B H28C Br7 0.92 2.29 3.186(4) 164.0 .
N28B H28D O6S 0.92 2.48 3.240(6) 140.4 .
N33B H33C O6S 0.92 2.22 3.056(6) 150.6 .
N33B H33C Br13 0.92 3.02 3.645(5) 126.3 .
N33B H33D Br8 0.92 2.36 3.277(5) 171.1 .
N42B H42C Br9 0.92 2.34 3.254(4) 172.0 .
N42B H42D O7S 0.92 2.40 3.086(6) 131.4 .
N42B H42D Br5 0.92 2.49 3.285(4) 144.5 .
O1S H1SB Br3 0.91 2.36 3.211(4) 155.5 .
O1S H1SA O4S 0.90 3.09 3.238(6) 91.1 .
O1S H1SA O5S 0.90 2.93 3.110(6) 92.9 .
O1S H1SA Br1A 0.90 2.30 3.203(4) 179.9 .
O2S H2SA Br1A 0.90 2.56 3.217(4) 130.0 .
O2S H2SB O9S 0.90 1.91 2.803(6) 173.2 1_655
O3S H3SA Br8 0.90 2.47 3.347(4) 166.4 1_645
O3S H3SB Br10 0.90 2.46 3.334(5) 164.3 .
O4S H4SA O15S 0.89 1.97 2.850(6) 168.9 .
O4S H4SB Br1A 0.88 2.95 3.825(4) 176.0 .
O5S H5SA Br1A 0.90 2.79 3.636(4) 156.1 .
O5S H5SB O13S 0.90 1.92 2.791(6) 163.5 1_645
O6S H6SA Br5 0.84 2.29 3.067(5) 154.8 .
O6S H6SB Br13 0.87 2.65 3.498(5) 165.1 .
O7S H7SA Br5 0.90 2.50 3.237(4) 139.6 .
O7S H7SB O10S 0.90 2.00 2.824(6) 152.2 1_455
O8S H8SA Br4 0.90 2.42 3.303(4) 169.2 1_455
O8S H8SB Br12 0.89 2.42 3.282(4) 162.3 .
O9S H9SA Br2 0.89 2.43 3.313(4) 172.8 .
O9S H9SB Br9 0.89 2.39 3.265(4) 167.0 1_545
O10S H10C Br4 0.90 2.41 3.301(4) 169.6 .
O10S H10D Br6 0.90 2.46 3.343(4) 168.7 .
O11S H11A Br13 0.90 2.50 3.391(5) 175.0 .
O11S H11B Br10 0.89 2.51 3.399(5) 173.6 2_666
O12S H12E Br13 0.90 3.31 3.765(5) 113.9 1_655
O12S H12F Br7 0.90 2.56 3.398(4) 155.0 .
O13S H13E Br8 0.92 2.50 3.316(4) 147.4 .
O13S H13F O9S 0.91 1.98 2.874(6) 168.9 1_565
O14S H14E Br9 0.90 2.50 3.335(4) 154.5 .
O14S H14F Br11 0.90 2.38 3.275(4) 171.1 1_465
O15S H15E Br13 0.92 2.61 3.404(5) 145.3 1_655
O15S H15F O10S 0.91 1.93 2.838(6) 177.2 .
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
C30A N1A C2A C3A -68.5(5) . . . . ?
C31A N1A C2A C3A 172.2(4) . . . . ?
N1A C2A C3A N4A -65.9(5) . . . . ?
C2A C3A N4A C5A -170.3(4) . . . . ?
C3A N4A C5A C6A -168.3(4) . . . . ?
N4A C5A C6A C7A -84.4(5) . . . . ?
N4A C5A C6A C9A 97.9(5) . . . . ?
C9A C6A C7A C8A -0.9(8) . . . . ?
C5A C6A C7A C8A -178.7(5) . . . . ?
C6A C7A C8A C11A 0.1(8) . . . . ?
C7A C6A C9A C10A 0.4(8) . . . . ?
C5A C6A C9A C10A 178.2(5) . . . . ?
C6A C9A C10A C11A 1.0(8) . . . . ?
C7A C8A C11A C10A 1.3(8) . . . . ?
C7A C8A C11A C12A -178.3(5) . . . . ?
C9A C10A C11A C8A -1.8(8) . . . . ?
C9A C10A C11A C12A 177.8(5) . . . . ?
C8A C11A C12A N13A 75.3(6) . . . . ?
C10A C11A C12A N13A -104.3(5) . . . . ?
C11A C12A N13A C14A 173.0(4) . . . . ?
C12A N13A C14A C15A 174.1(4) . . . . ?
N13A C14A C15A N16A 65.9(5) . . . . ?
C14A C15A N16A C17A 71.6(5) . . . . ?
C14A C15A N16A C44A -170.4(4) . . . . ?
C44A N16A C17A C18A 75.0(5) . . . . ?
C15A N16A C17A C18A -166.6(4) . . . . ?
N16A C17A C18A N19A 58.9(5) . . . . ?
C17A C18A N19A C20A 166.6(4) . . . . ?
C18A N19A C20A C21A 165.7(4) . . . . ?
N19A C20A C21A C22A -107.8(5) . . . . ?
N19A C20A C21A C24A 74.1(6) . . . . ?
C24A C21A C22A C23A -1.4(7) . . . . ?
C20A C21A C22A C23A -179.5(4) . . . . ?
C21A C22A C23A C26A 1.0(7) . . . . ?
C22A C21A C24A C25A 1.2(7) . . . . ?
C20A C21A C24A C25A 179.3(4) . . . . ?
C21A C24A C25A C26A -0.6(7) . . . . ?
C24A C25A C26A C23A 0.1(7) . . . . ?
C24A C25A C26A C27A -177.3(4) . . . . ?
C22A C23A C26A C25A -0.3(7) . . . . ?
C22A C23A C26A C27A 177.1(4) . . . . ?
C25A C26A C27A N28A -72.8(6) . . . . ?
C23A C26A C27A N28A 109.8(5) . . . . ?
C26A C27A N28A C29A -171.8(4) . . . . ?
C27A N28A C29A C30A -169.5(4) . . . . ?
C2A N1A C30A C29A 164.3(4) . . . . ?
C31A N1A C30A C29A -75.6(5) . . . . ?
N28A C29A C30A N1A -57.6(5) . . . . ?
C2A N1A C31A C32A -72.6(5) . . . . ?
C30A N1A C31A C32A 167.4(4) . . . . ?
N1A C31A C32A N33A -59.4(5) . . . . ?
C31A C32A N33A C34A -168.1(4) . . . . ?
C32A N33A C34A C35A -167.2(4) . . . . ?
N33A C34A C35A C38A 106.0(5) . . . . ?
N33A C34A C35A C36A -75.0(6) . . . . ?
C38A C35A C36A C37A -0.9(7) . . . . ?
C34A C35A C36A C37A -179.8(4) . . . . ?
C35A C36A C37A C40A 0.5(7) . . . . ?
C36A C35A C38A C39A 0.5(7) . . . . ?
C34A C35A C38A C39A 179.5(4) . . . . ?
C35A C38A C39A C40A 0.2(7) . . . . ?
C38A C39A C40A C37A -0.6(7) . . . . ?
C38A C39A C40A C41A 179.0(4) . . . . ?
C36A C37A C40A C39A 0.3(7) . . . . ?
C36A C37A C40A C41A -179.4(5) . . . . ?
C39A C40A C41A N42A -97.4(5) . . . . ?
C37A C40A C41A N42A 82.3(6) . . . . ?
C40A C41A N42A C43A 174.5(4) . . . . ?
C41A N42A C43A C44A 151.2(4) . . . . ?
C17A N16A C44A C43A -175.0(4) . . . . ?
C15A N16A C44A C43A 66.7(5) . . . . ?
N42A C43A C44A N16A 62.0(6) . . . . ?
C30B N1B C2B C3B -67.6(5) . . . . ?
C31B N1B C2B C3B 173.6(4) . . . . ?
N1B C2B C3B N4B -59.7(5) . . . . ?
C2B C3B N4B C5B -168.9(4) . . . . ?
C3B N4B C5B C6B -178.5(4) . . . . ?
N4B C5B C6B C9B 80.3(6) . . . . ?
N4B C5B C6B C7B -99.7(5) . . . . ?
C9B C6B C7B C8B 2.4(7) . . . . ?
C5B C6B C7B C8B -177.7(4) . . . . ?
C6B C7B C8B C11B -0.3(8) . . . . ?
C7B C6B C9B C10B -2.6(7) . . . . ?
C5B C6B C9B C10B 177.5(5) . . . . ?
C6B C9B C10B C11B 0.6(8) . . . . ?
C7B C8B C11B C10B -1.7(7) . . . . ?
C7B C8B C11B C12B 175.8(4) . . . . ?
C9B C10B C11B C8B 1.6(7) . . . . ?
C9B C10B C11B C12B -176.0(4) . . . . ?
C8B C11B C12B N13B 94.2(5) . . . . ?
C10B C11B C12B N13B -88.3(5) . . . . ?
C11B C12B N13B C14B 167.4(4) . . . . ?
C12B N13B C14B C15B 175.7(4) . . . . ?
N13B C14B C15B N16B 67.4(5) . . . . ?
C14B C15B N16B C17B 71.1(5) . . . . ?
C14B C15B N16B C44B -169.3(4) . . . . ?
C15B N16B C17B C18B -163.8(4) . . . . ?
C44B N16B C17B C18B 76.3(5) . . . . ?
N16B C17B C18B N19B 59.7(5) . . . . ?
C17B C18B N19B C20B 174.5(4) . . . . ?
C18B N19B C20B C21B 167.5(4) . . . . ?
N19B C20B C21B C22B -96.5(5) . . . . ?
N19B C20B C21B C24B 83.4(6) . . . . ?
C24B C21B C22B C23B 2.9(8) . . . . ?
C20B C21B C22B C23B -177.2(5) . . . . ?
C21B C22B C23B C26B 0.3(9) . . . . ?
C22B C21B C24B C25B -3.2(8) . . . . ?
C20B C21B C24B C25B 176.9(5) . . . . ?
C21B C24B C25B C26B 0.3(9) . . . . ?
C24B C25B C26B C23B 2.9(9) . . . . ?
C24B C25B C26B C27B -175.2(5) . . . . ?
C22B C23B C26B C25B -3.2(8) . . . . ?
C22B C23B C26B C27B 175.0(5) . . . . ?
C25B C26B C27B N28B -85.5(6) . . . . ?
C23B C26B C27B N28B 96.4(5) . . . . ?
C26B C27B N28B C29B -173.7(4) . . . . ?
C27B N28B C29B C30B -172.1(4) . . . . ?
C2B N1B C30B C29B 164.5(4) . . . . ?
C31B N1B C30B C29B -76.9(5) . . . . ?
N28B C29B C30B N1B -55.8(5) . . . . ?
C30B N1B C31B C32B 165.3(4) . . . . ?
C2B N1B C31B C32B -74.6(5) . . . . ?
N1B C31B C32B N33B -61.6(5) . . . . ?
C31B C32B N33B C34B -168.2(4) . . . . ?
C32B N33B C34B C35B -164.7(4) . . . . ?
N33B C34B C35B C36B -70.5(6) . . . . ?
N33B C34B C35B C38B 110.8(5) . . . . ?
C38B C35B C36B C37B 0.4(8) . . . . ?
C34B C35B C36B C37B -178.3(5) . . . . ?
C35B C36B C37B C40B 0.5(8) . . . . ?
C36B C35B C38B C39B -1.2(7) . . . . ?
C34B C35B C38B C39B 177.6(4) . . . . ?
C35B C38B C39B C40B 1.0(7) . . . . ?
C38B C39B C40B C37B -0.1(7) . . . . ?
C38B C39B C40B C41B -178.0(4) . . . . ?
C36B C37B C40B C39B -0.6(7) . . . . ?
C36B C37B C40B C41B 177.2(5) . . . . ?
C39B C40B C41B N42B -110.3(5) . . . . ?
C37B C40B C41B N42B 71.9(6) . . . . ?
C40B C41B N42B C43B 164.3(4) . . . . ?
C41B N42B C43B C44B 166.9(4) . . . . ?
C15B N16B C44B C43B 76.0(5) . . . . ?
C17B N16B C44B C43B -164.7(4) . . . . ?
N42B C43B C44B N16B 61.5(5) . . . . ?
