#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/09/4110967.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_4110967
loop_
_publ_author_name
'Andrzej Rajca'
'Sumit Mukherjee'
'Maren Pink'
'Suchada Rajca'
_publ_section_title
;
 Exchange Coupling Mediated Through-Bonds and Through-Space in
 Conformationally Constrained Polyradical Scaffolds: Calix[4]arene
 Nitroxide Tetraradicals and Diradical
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13497
_journal_page_last               13507
_journal_paper_doi               10.1021/ja063567+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C48 H62 Br2 N2 O10, 0.25 C6 H6'
_chemical_formula_sum            'C49.5 H63.5 Br2 N2 O10'
_chemical_formula_weight         1006.34
_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                96.911(9)
_cell_angle_beta                 110.227(9)
_cell_angle_gamma                111.428(9)
_cell_formula_units_Z            4
_cell_length_a                   14.698(5)
_cell_length_b                   19.752(6)
_cell_length_c                   20.370(7)
_cell_measurement_reflns_used    5365
_cell_measurement_temperature    137(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.3
_cell_volume                     4955(3)
_computing_cell_refinement       'SAINT (Bruker, current version)'
_computing_data_collection       'SMART (Bruker, current version)'
_computing_data_reduction        'SAINT (Bruker, current version)'
_computing_molecular_graphics    'SHELXTL (Bruker), XTEL (Local Library)'
_computing_publication_material  'SHELXTL (Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      137(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
'0.30 degree frames measured for 3 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66102
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  0.7853
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             2098
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         22927
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0483
_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)+(0.0358P)²+2.7577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                14928
_reflns_number_total             22927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063567si20060522_033056.cif
_cod_data_source_block           03455
_cod_original_formula_sum        'C49.50 H63.50 Br2 N2 O10'
_cod_database_code               4110967
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
Br1A Br 0.50911(3) 0.59601(2) 0.02720(2) 0.04975(10) Uani 1 1 d . A .
Br2A Br 0.74656(3) 0.81785(2) 0.122973(19) 0.04615(10) Uani 1 1 d . . .
O1A O 0.47561(19) 0.77940(15) 0.51632(12) 0.0571(7) Uani 1 1 d . . .
O2A O 0.61923(15) 0.68425(11) 0.28572(10) 0.0309(4) Uani 1 1 d . . .
O4A O 0.23638(15) 0.60212(11) 0.18775(11) 0.0333(5) Uani 1 1 d . . .
O5A O 0.00904(17) 0.55704(13) 0.14213(14) 0.0511(6) Uani 1 1 d . . .
O6A O 0.24345(19) 0.87517(15) 0.30955(12) 0.0547(7) Uani 1 1 d . B .
O7A O 0.37752(14) 0.77775(11) 0.06879(10) 0.0269(4) Uani 1 1 d . . .
O8A O 0.32078(17) 0.69815(12) -0.08369(11) 0.0375(5) Uani 1 1 d . . .
O9A O 0.56114(15) 0.90529(11) 0.32082(10) 0.0292(4) Uani 1 1 d . B .
O10A O 0.67173(18) 0.97656(12) 0.47793(11) 0.0408(5) Uani 1 1 d . . .
N1A N 0.4096(2) 0.74279(16) 0.44953(14) 0.0413(7) Uani 1 1 d . A .
N2A N 0.1804(2) 0.83460(16) 0.24305(13) 0.0391(6) Uani 1 1 d D . .
C1A C 0.6042(2) 0.77252(16) 0.36909(14) 0.0278(6) Uani 1 1 d . . .
C2A C 0.5486(2) 0.78506(17) 0.40804(15) 0.0308(6) Uani 1 1 d . A .
H2A H 0.5749 0.8341 0.4394 0.037 Uiso 1 1 calc R . .
C3A C 0.4556(2) 0.72720(18) 0.40193(15) 0.0324(7) Uani 1 1 d . . .
C4A C 0.4133(2) 0.65600(17) 0.35348(15) 0.0336(7) Uani 1 1 d . A .
H4A H 0.3477 0.6169 0.3482 0.040 Uiso 1 1 calc R . .
C5A C 0.4664(2) 0.64205(16) 0.31291(15) 0.0294(6) Uani 1 1 d . . .
C6A C 0.5641(2) 0.69963(17) 0.32343(15) 0.0299(6) Uani 1 1 d . A .
C7A C 0.4174(2) 0.56681(16) 0.25570(15) 0.0327(7) Uani 1 1 d . A .
H7A H 0.3543 0.5301 0.2603 0.039 Uiso 1 1 calc R . .
H7B H 0.4710 0.5460 0.2635 0.039 Uiso 1 1 calc R . .
C8A C 0.3826(2) 0.57783(15) 0.17955(15) 0.0301(6) Uani 1 1 d . . .
C9A C 0.4426(2) 0.57484(16) 0.14147(15) 0.0313(6) Uani 1 1 d . A .
H9A H 0.4988 0.5598 0.1595 0.038 Uiso 1 1 calc R . .
C10A C 0.4203(2) 0.59398(16) 0.07666(16) 0.0339(7) Uani 1 1 d . . .
C11A C 0.3395(2) 0.61682(16) 0.04889(16) 0.0322(7) Uani 1 1 d . A .
H11A H 0.3268 0.6305 0.0046 0.039 Uiso 1 1 calc R . .
C12A C 0.2773(2) 0.61961(16) 0.08600(15) 0.0302(6) Uani 1 1 d . . .
C13A C 0.2974(2) 0.59764(16) 0.15035(15) 0.0304(6) Uani 1 1 d . A .
C14A C 0.1968(2) 0.65273(16) 0.05997(16) 0.0311(6) Uani 1 1 d . A .
H14A H 0.1834 0.6549 0.0093 0.037 Uiso 1 1 calc R . .
H14B H 0.1276 0.6191 0.0598 0.037 Uiso 1 1 calc R . .
C15A C 0.2376(2) 0.73176(16) 0.10835(15) 0.0277(6) Uani 1 1 d . . .
C16A C 0.1882(2) 0.74591(17) 0.15197(15) 0.0312(6) Uani 1 1 d . A .
H16A H 0.1255 0.7063 0.1500 0.037 Uiso 1 1 calc R . .
C17A C 0.2301(2) 0.81775(17) 0.19844(16) 0.0315(7) Uani 1 1 d . A .
C18A C 0.3251(2) 0.87448(16) 0.20607(15) 0.0288(6) Uani 1 1 d . . .
H18A H 0.3555 0.9223 0.2407 0.035 Uiso 1 1 calc R B .
C19A C 0.3765(2) 0.86240(15) 0.16384(15) 0.0271(6) Uani 1 1 d . A .
C20A C 0.3292(2) 0.79186(16) 0.11300(15) 0.0262(6) Uani 1 1 d . A .
C21A C 0.4847(2) 0.92313(16) 0.17568(15) 0.0288(6) Uani 1 1 d . . .
H21A H 0.5015 0.9705 0.2101 0.035 Uiso 1 1 calc R B .
H21B H 0.4810 0.9337 0.1288 0.035 Uiso 1 1 calc R . .
C22A C 0.5739(2) 0.89850(15) 0.20599(15) 0.0276(6) Uani 1 1 d . B .
C23A C 0.6185(2) 0.87828(16) 0.16164(15) 0.0288(6) Uani 1 1 d . . .
H23A H 0.5993 0.8853 0.1143 0.035 Uiso 1 1 calc R B .
C24A C 0.6907(2) 0.84809(17) 0.18603(15) 0.0310(6) Uani 1 1 d . B .
C25A C 0.7208(2) 0.83681(16) 0.25442(16) 0.0316(7) Uani 1 1 d . . .
H25A H 0.7705 0.8157 0.2700 0.038 Uiso 1 1 calc R B .
C26A C 0.6776(2) 0.85666(16) 0.29999(15) 0.0275(6) Uani 1 1 d . A .
C27A C 0.6056(2) 0.88868(15) 0.27564(14) 0.0266(6) Uani 1 1 d . . .
C28A C 0.7013(2) 0.83883(17) 0.37276(15) 0.0304(6) Uani 1 1 d . A .
H28A H 0.7636 0.8265 0.3858 0.036 Uiso 1 1 calc R . .
H28B H 0.7203 0.8839 0.4111 0.036 Uiso 1 1 calc R . .
C29A C 0.2932(3) 0.72546(19) 0.42816(19) 0.0425(8) Uani 1 1 d . . .
C30A C 0.2316(3) 0.7049(3) 0.3461(2) 0.0658(12) Uani 1 1 d . A .
H30A H 0.2277 0.6567 0.3234 0.099 Uiso 1 1 calc R . .
H30B H 0.2688 0.7448 0.3276 0.099 Uiso 1 1 calc R . .
H30C H 0.1586 0.7000 0.3343 0.099 Uiso 1 1 calc R . .
C31A C 0.2897(3) 0.7963(2) 0.4632(2) 0.0553(10) Uani 1 1 d . A .
H31A H 0.3212 0.8377 0.4442 0.083 Uiso 1 1 calc R . .
H31B H 0.3308 0.8106 0.5162 0.083 Uiso 1 1 calc R . .
H31C H 0.2147 0.7861 0.4519 0.083 Uiso 1 1 calc R . .
C32A C 0.2482(3) 0.6609(2) 0.4589(3) 0.0607(11) Uani 1 1 d . A .
H32A H 0.2550 0.6166 0.4379 0.091 Uiso 1 1 calc R . .
H32B H 0.1721 0.6476 0.4466 0.091 Uiso 1 1 calc R . .
H32C H 0.2887 0.6768 0.5121 0.091 Uiso 1 1 calc R . .
C33A C 0.701(3) 0.6633(14) 0.324(2) 0.040(2) Uani 0.496(6) 1 d PD A 1
H33A H 0.6696 0.6195 0.3412 0.048 Uiso 0.496(6) 1 calc PR A 1
H33B H 0.7573 0.7060 0.3673 0.048 Uiso 0.496(6) 1 calc PR A 1
C34A C 0.753(2) 0.6429(9) 0.2780(16) 0.043(3) Uani 0.496(6) 1 d PD A 1
H34A H 0.7665 0.6798 0.2496 0.051 Uiso 0.496(6) 1 calc PR A 1
H34B H 0.8224 0.6446 0.3095 0.051 Uiso 0.496(6) 1 calc PR A 1
O3A O 0.6841(5) 0.5700(4) 0.2305(4) 0.0513(12) Uani 0.496(6) 1 d PD A 1
C35A C 0.7246(9) 0.5514(6) 0.1803(5) 0.077(3) Uani 0.496(6) 1 d PD A 1
H35A H 0.7373 0.5904 0.1547 0.116 Uiso 0.496(6) 1 calc PR A 1
H35B H 0.6719 0.5022 0.1449 0.116 Uiso 0.496(6) 1 calc PR A 1
H35C H 0.7924 0.5488 0.2068 0.116 Uiso 0.496(6) 1 calc PR A 1
C33D C 0.714(3) 0.6764(14) 0.3315(19) 0.040(2) Uani 0.504(6) 1 d PD A 2
H33E H 0.7004 0.6523 0.3691 0.048 Uiso 0.504(6) 1 calc PR A 2
H33F H 0.7768 0.7266 0.3560 0.048 Uiso 0.504(6) 1 calc PR A 2
C34D C 0.733(2) 0.6277(9) 0.2812(17) 0.043(3) Uani 0.504(6) 1 d PD A 2
H34E H 0.7336 0.6478 0.2389 0.051 Uiso 0.504(6) 1 calc PR A 2
H34F H 0.8047 0.6285 0.3069 0.051 Uiso 0.504(6) 1 calc PR A 2
O3D O 0.6531(5) 0.5536(3) 0.2569(4) 0.0513(12) Uani 0.504(6) 1 d PD A 2
C35D C 0.6624(9) 0.5054(7) 0.2045(6) 0.093(4) Uani 0.504(6) 1 d PD A 2
H35G H 0.6544 0.5238 0.1612 0.139 Uiso 0.504(6) 1 calc PR A 2
H35H H 0.6060 0.4537 0.1907 0.139 Uiso 0.504(6) 1 calc PR A 2
H35I H 0.7333 0.5054 0.2253 0.139 Uiso 0.504(6) 1 calc PR A 2
C36A C 0.1603(2) 0.52995(18) 0.18566(18) 0.0401(8) Uani 1 1 d . . .
H36A H 0.1570 0.5332 0.2336 0.048 Uiso 1 1 calc R . .
H36B H 0.1857 0.4911 0.1769 0.048 Uiso 1 1 calc R . .
C37A C 0.0506(2) 0.50590(18) 0.12793(18) 0.0410(8) Uani 1 1 d . . .
H37A H 0.0535 0.5038 0.0799 0.049 Uiso 1 1 calc R . .
H37B H 0.0024 0.4545 0.1261 0.049 Uiso 1 1 calc R . .
C38A C -0.0984(3) 0.5334(2) 0.0916(2) 0.0674(12) Uani 1 1 d . . .
H38A H -0.1220 0.5725 0.1011 0.101 Uiso 1 1 calc R . .
H38B H -0.1452 0.4859 0.0966 0.101 Uiso 1 1 calc R . .
H38C H -0.1028 0.5252 0.0420 0.101 Uiso 1 1 calc R . .
C39A C 0.0663(3) 0.8254(2) 0.2150(2) 0.0346(14) Uani 0.887(5) 1 d PDU B 1
C40A C 0.0154(4) 0.8074(4) 0.1329(2) 0.0854(19) Uani 0.887(5) 1 d PDU B 1
H40A H 0.0591 0.8475 0.1177 0.128 Uiso 0.887(5) 1 calc PR B 1
H40B H -0.0575 0.8042 0.1165 0.128 Uiso 0.887(5) 1 calc PR B 1
H40C H 0.0116 0.7588 0.1112 0.128 Uiso 0.887(5) 1 calc PR B 1
C41A C 0.0050(4) 0.7624(3) 0.2403(3) 0.0759(16) Uani 0.887(5) 1 d PDU B 1
H41A H 0.0038 0.7149 0.2184 0.114 Uiso 0.887(5) 1 calc PR B 1
H41B H -0.0690 0.7566 0.2252 0.114 Uiso 0.887(5) 1 calc PR B 1
H41C H 0.0404 0.7749 0.2935 0.114 Uiso 0.887(5) 1 calc PR B 1
C42A C 0.0670(4) 0.8980(3) 0.2480(3) 0.0671(14) Uani 0.887(5) 1 d PDU B 1
H42A H 0.1032 0.9111 0.3013 0.101 Uiso 0.887(5) 1 calc PR B 1
H42B H -0.0073 0.8915 0.2333 0.101 Uiso 0.887(5) 1 calc PR B 1
H42C H 0.1056 0.9388 0.2310 0.101 Uiso 0.887(5) 1 calc PR B 1
C39D C 0.0668(16) 0.8253(18) 0.2103(16) 0.074(13) Uani 0.113(5) 1 d PDU B 2
C40D C -0.011(3) 0.755(2) 0.1488(19) 0.0854(19) Uani 0.113(5) 1 d PDU B 2
H40G H -0.0022 0.7616 0.1042 0.128 Uiso 0.113(5) 1 calc PR B 2
H40H H -0.0849 0.7448 0.1414 0.128 Uiso 0.113(5) 1 calc PR B 2
H40I H 0.0029 0.7120 0.1608 0.128 Uiso 0.113(5) 1 calc PR B 2
C41D C 0.039(3) 0.821(2) 0.2744(18) 0.0759(16) Uani 0.113(5) 1 d PDU B 2
H41G H 0.0745 0.7944 0.3036 0.114 Uiso 0.113(5) 1 calc PR B 2
H41H H -0.0390 0.7936 0.2571 0.114 Uiso 0.113(5) 1 calc PR B 2
H41I H 0.0644 0.8725 0.3043 0.114 Uiso 0.113(5) 1 calc PR B 2
C42D C 0.077(3) 0.8962(17) 0.188(2) 0.0671(14) Uani 0.113(5) 1 d PDU B 2
H42G H 0.1194 0.9401 0.2309 0.101 Uiso 0.113(5) 1 calc PR B 2
H42H H 0.0049 0.8934 0.1624 0.101 Uiso 0.113(5) 1 calc PR B 2
H42I H 0.1128 0.9012 0.1547 0.101 Uiso 0.113(5) 1 calc PR B 2
C43A C 0.3504(3) 0.80384(17) 0.00517(15) 0.0341(7) Uani 1 1 d . . .
H43A H 0.3835 0.8599 0.0193 0.041 Uiso 1 1 calc R . .
H43B H 0.2712 0.7848 -0.0202 0.041 Uiso 1 1 calc R . .
C44A C 0.3916(3) 0.77503(18) -0.04441(17) 0.0392(7) Uani 1 1 d . . .
H44A H 0.3974 0.8059 -0.0789 0.047 Uiso 1 1 calc R . .
H44B H 0.4643 0.7797 -0.0153 0.047 Uiso 1 1 calc R . .
C45A C 0.3572(3) 0.6688(2) -0.13110(19) 0.0513(9) Uani 1 1 d . . .
H45A H 0.3022 0.6179 -0.1617 0.077 Uiso 1 1 calc R . .
H45B H 0.4242 0.6662 -0.1023 0.077 Uiso 1 1 calc R . .
H45C H 0.3704 0.7020 -0.1622 0.077 Uiso 1 1 calc R . .
C46A C 0.6013(3) 0.98399(17) 0.35722(16) 0.0373(7) Uani 1 1 d . . .
H46A H 0.5596 1.0068 0.3262 0.045 Uiso 1 1 calc R B .
H46B H 0.6779 1.0116 0.3665 0.045 Uiso 1 1 calc R . .
C47A C 0.5908(3) 0.99020(19) 0.42727(17) 0.0416(8) Uani 1 1 d . B .
H47A H 0.5987 1.0415 0.4464 0.050 Uiso 1 1 calc R . .
H47B H 0.5187 0.9527 0.4196 0.050 Uiso 1 1 calc R . .
C48A C 0.6628(3) 0.9776(2) 0.54532(17) 0.0521(9) Uani 1 1 d . . .
H48A H 0.7197 0.9674 0.5785 0.078 Uiso 1 1 calc R . .
H48B H 0.5922 0.9386 0.5368 0.078 Uiso 1 1 calc R . .
H48C H 0.6706 1.0275 0.5672 0.078 Uiso 1 1 calc R . .
Br1B Br 1.00783(3) 0.67895(2) 0.47233(2) 0.05170(11) Uani 1 1 d . . .
Br2B Br 1.29389(3) 0.79950(2) 0.674316(19) 0.04515(10) Uani 1 1 d . . .
O1B O 0.61542(16) 0.62140(13) 0.77793(12) 0.0442(6) Uani 1 1 d . . .
O2B O 0.97365(15) 0.60473(11) 0.68890(10) 0.0286(4) Uani 1 1 d . . .
O3B O 1.15854(18) 0.57658(14) 0.69708(13) 0.0507(6) Uani 1 1 d . . .
O4B O 0.67929(14) 0.67231(11) 0.58588(10) 0.0281(4) Uani 1 1 d . . .
O5B O 0.48708(16) 0.54969(14) 0.58061(12) 0.0455(6) Uani 1 1 d . . .
O6B O 0.82191(19) 0.94405(19) 0.84853(12) 0.0714(9) Uani 1 1 d . . .
O7B O 1.00770(15) 0.89137(11) 0.62759(10) 0.0289(4) Uani 1 1 d . . .
O8B O 0.99527(16) 0.90280(12) 0.48072(11) 0.0374(5) Uani 1 1 d . . .
O9B O 1.06356(14) 0.84121(10) 0.85796(10) 0.0260(4) Uani 1 1 d . . .
O10B O 1.15882(17) 0.99288(11) 0.95800(11) 0.0354(5) Uani 1 1 d . . .
N1B N 0.71568(18) 0.64614(13) 0.82040(12) 0.0292(5) Uani 1 1 d . . .
N2B N 0.7655(2) 0.90367(15) 0.78189(13) 0.0368(6) Uani 1 1 d . . .
C1B C 0.9606(2) 0.66045(15) 0.79413(15) 0.0249(6) Uani 1 1 d . . .
C2B C 0.8970(2) 0.67053(15) 0.82727(15) 0.0257(6) Uani 1 1 d . . .
H2B H 0.9299 0.6986 0.8772 0.031 Uiso 1 1 calc R . .
C3B C 0.7848(2) 0.64010(15) 0.78868(15) 0.0245(6) Uani 1 1 d . . .
C4B C 0.7383(2) 0.60284(15) 0.71429(15) 0.0255(6) Uani 1 1 d . . .
H4B H 0.6631 0.5854 0.6867 0.031 Uiso 1 1 calc R . .
C5B C 0.7998(2) 0.59109(15) 0.68048(15) 0.0255(6) Uani 1 1 d . . .
C6B C 0.9112(2) 0.61790(15) 0.72152(15) 0.0242(6) Uani 1 1 d . . .
C7B C 0.7493(2) 0.55639(16) 0.59851(15) 0.0282(6) Uani 1 1 d . . .
H7C H 0.7689 0.5149 0.5871 0.034 Uiso 1 1 calc R . .
H7D H 0.6698 0.5348 0.5794 0.034 Uiso 1 1 calc R . .
C8B C 0.7890(2) 0.61654(16) 0.56261(14) 0.0276(6) Uani 1 1 d . . .
C9B C 0.8630(2) 0.61779(16) 0.53518(15) 0.0302(6) Uani 1 1 d . . .
H9B H 0.8839 0.5777 0.5335 0.036 Uiso 1 1 calc R . .
C10B C 0.9060(2) 0.67820(18) 0.51025(15) 0.0335(7) Uani 1 1 d . . .
C11B C 0.8811(2) 0.73929(17) 0.51415(14) 0.0309(6) Uani 1 1 d . . .
H11B H 0.9151 0.7811 0.4986 0.037 Uiso 1 1 calc R . .
C12B C 0.8056(2) 0.73890(15) 0.54107(14) 0.0262(6) Uani 1 1 d . . .
C13B C 0.7581(2) 0.67595(16) 0.56238(14) 0.0256(6) Uani 1 1 d . . .
C14B C 0.7821(2) 0.80735(16) 0.55032(14) 0.0275(6) Uani 1 1 d . . .
H14C H 0.8090 0.8400 0.5216 0.033 Uiso 1 1 calc R . .
H14D H 0.7032 0.7901 0.5312 0.033 Uiso 1 1 calc R . .
C15B C 0.8350(2) 0.85292(15) 0.62966(14) 0.0250(6) Uani 1 1 d . . .
C16B C 0.7730(2) 0.85501(16) 0.66682(14) 0.0264(6) Uani 1 1 d . . .
H16B H 0.6967 0.8297 0.6421 0.032 Uiso 1 1 calc R . .
C17B C 0.8227(2) 0.89440(16) 0.74114(14) 0.0274(6) Uani 1 1 d . . .
C18B C 0.9348(2) 0.92567(16) 0.77798(15) 0.0279(6) Uani 1 1 d . . .
H18B H 0.9683 0.9489 0.8291 0.033 Uiso 1 1 calc R . .
C19B C 0.9979(2) 0.92362(15) 0.74184(14) 0.0250(6) Uani 1 1 d . . .
C20B C 0.9471(2) 0.89058(15) 0.66649(14) 0.0252(6) Uani 1 1 d . . .
C21B C 1.1187(2) 0.95161(16) 0.78403(15) 0.0285(6) Uani 1 1 d . . .
H21C H 1.1411 0.9779 0.8354 0.034 Uiso 1 1 calc R . .
H21D H 1.1574 0.9883 0.7628 0.034 Uiso 1 1 calc R . .
C22B C 1.1481(2) 0.88543(16) 0.78113(14) 0.0260(6) Uani 1 1 d . . .
C23B C 1.2024(2) 0.87568(16) 0.73980(15) 0.0290(6) Uani 1 1 d . . .
H23B H 1.2268 0.9127 0.7163 0.035 Uiso 1 1 calc R . .
C24B C 1.2210(2) 0.81172(17) 0.73280(15) 0.0300(6) Uani 1 1 d . . .
C25B C 1.1854(2) 0.75599(16) 0.76414(15) 0.0278(6) Uani 1 1 d . . .
H25B H 1.1973 0.7121 0.7570 0.033 Uiso 1 1 calc R . .
C26B C 1.1316(2) 0.76441(15) 0.80657(14) 0.0256(6) Uani 1 1 d . . .
C27B C 1.1167(2) 0.83024(15) 0.81639(14) 0.0237(6) Uani 1 1 d . . .
C28B C 1.0828(2) 0.69925(15) 0.83511(15) 0.0262(6) Uani 1 1 d . . .
H28C H 1.1032 0.7187 0.8877 0.031 Uiso 1 1 calc R . .
H28D H 1.1118 0.6620 0.8294 0.031 Uiso 1 1 calc R . .
C29B C 0.7489(2) 0.67842(18) 0.90002(16) 0.0371(7) Uani 1 1 d . . .
C30B C 0.6468(3) 0.6671(2) 0.9101(2) 0.0589(11) Uani 1 1 d . . .
H30D H 0.5972 0.6129 0.8927 0.088 Uiso 1 1 calc R . .
H30E H 0.6120 0.6948 0.8823 0.088 Uiso 1 1 calc R . .
H30F H 0.6654 0.6862 0.9620 0.088 Uiso 1 1 calc R . .
C31B C 0.8025(3) 0.6351(2) 0.94461(17) 0.0449(8) Uani 1 1 d . . .
H31D H 0.7554 0.5806 0.9246 0.067 Uiso 1 1 calc R . .
H31E H 0.8148 0.6516 0.9955 0.067 Uiso 1 1 calc R . .
H31F H 0.8716 0.6457 0.9422 0.067 Uiso 1 1 calc R . .
C32B C 0.8215(3) 0.76370(18) 0.92358(19) 0.0448(8) Uani 1 1 d . . .
H32D H 0.7823 0.7887 0.8949 0.067 Uiso 1 1 calc R . .
H32E H 0.8863 0.7724 0.9154 0.067 Uiso 1 1 calc R . .
H32F H 0.8423 0.7845 0.9755 0.067 Uiso 1 1 calc R . .
C33B C 0.9838(2) 0.53561(17) 0.69393(18) 0.0372(7) Uani 1 1 d . . .
H33C H 0.9115 0.4921 0.6716 0.045 Uiso 1 1 calc R . .
H33D H 1.0190 0.5378 0.7458 0.045 Uiso 1 1 calc R . .
C34B C 1.0496(3) 0.5251(2) 0.65528(19) 0.0454(8) Uani 1 1 d . . .
H34C H 1.0420 0.4725 0.6480 0.054 Uiso 1 1 calc R . .
H34D H 1.0237 0.5339 0.6068 0.054 Uiso 1 1 calc R . .
C35B C 1.2239(3) 0.5723(3) 0.6612(3) 0.0763(14) Uani 1 1 d . . .
H35D H 1.2990 0.6087 0.6920 0.114 Uiso 1 1 calc R . .
H35E H 1.1993 0.5843 0.6148 0.114 Uiso 1 1 calc R . .
H35F H 1.2189 0.5209 0.6519 0.114 Uiso 1 1 calc R . .
C36B C 0.5728(2) 0.63428(18) 0.52578(17) 0.0393(8) Uani 1 1 d . . .
H36C H 0.5658 0.5881 0.4953 0.047 Uiso 1 1 calc R . .
H36D H 0.5621 0.6682 0.4949 0.047 Uiso 1 1 calc R . .
C37B C 0.4912(2) 0.61378(19) 0.5552(2) 0.0479(9) Uani 1 1 d . . .
H37C H 0.5101 0.6568 0.5957 0.057 Uiso 1 1 calc R . .
H37D H 0.4198 0.6022 0.5167 0.057 Uiso 1 1 calc R . .
C38B C 0.4164(3) 0.5308(3) 0.6154(2) 0.0842(17) Uani 1 1 d . . .
H38D H 0.4136 0.4852 0.6307 0.126 Uiso 1 1 calc R . .
H38E H 0.3440 0.5213 0.5813 0.126 Uiso 1 1 calc R . .
H38F H 0.4426 0.5730 0.6582 0.126 Uiso 1 1 calc R . .
C39B C 0.6450(2) 0.87339(18) 0.75409(16) 0.0344(7) Uani 1 1 d . . .
C40B C 0.6212(3) 0.9011(2) 0.81610(18) 0.0473(9) Uani 1 1 d . . .
H40D H 0.6531 0.9566 0.8304 0.071 Uiso 1 1 calc R . .
H40E H 0.6522 0.8839 0.8578 0.071 Uiso 1 1 calc R . .
H40F H 0.5431 0.8807 0.8002 0.071 Uiso 1 1 calc R . .
C41B C 0.6019(2) 0.90519(19) 0.69120(16) 0.0379(7) Uani 1 1 d . . .
H41D H 0.6489 0.9594 0.7039 0.057 Uiso 1 1 calc R . .
H41E H 0.5287 0.8979 0.6827 0.057 Uiso 1 1 calc R . .
H41F H 0.6006 0.8785 0.6468 0.057 Uiso 1 1 calc R . .
C42B C 0.5947(3) 0.78637(19) 0.73123(19) 0.0455(8) Uani 1 1 d . . .
H42D H 0.6166 0.7688 0.6947 0.068 Uiso 1 1 calc R . .
H42E H 0.5160 0.7661 0.7104 0.068 Uiso 1 1 calc R . .
H42F H 0.6195 0.7687 0.7740 0.068 Uiso 1 1 calc R . .
C43B C 1.0359(3) 0.95842(17) 0.60317(17) 0.0391(8) Uani 1 1 d . . .
H43C H 1.0902 1.0032 0.6451 0.047 Uiso 1 1 calc R . .
H43D H 0.9713 0.9670 0.5800 0.047 Uiso 1 1 calc R . .
C44B C 1.0807(3) 0.9472(2) 0.54963(17) 0.0446(8) Uani 1 1 d . . .
H44C H 1.1250 0.9970 0.5459 0.054 Uiso 1 1 calc R . .
H44D H 1.1274 0.9215 0.5662 0.054 Uiso 1 1 calc R . .
C45B C 1.0333(3) 0.8825(2) 0.42959(19) 0.0517(9) Uani 1 1 d . . .
H45D H 0.9723 0.8538 0.3820 0.078 Uiso 1 1 calc R . .
H45E H 1.0701 0.8511 0.4465 0.078 Uiso 1 1 calc R . .
H45F H 1.0839 0.9285 0.4250 0.078 Uiso 1 1 calc R . .
C46B C 1.1235(2) 0.86309(16) 0.93589(15) 0.0294(6) Uani 1 1 d . . .
H46C H 1.2015 0.8820 0.9484 0.035 Uiso 1 1 calc R . .
H46D H 1.1012 0.8187 0.9546 0.035 Uiso 1 1 calc R . .
C47B C 1.1027(2) 0.92418(16) 0.97040(16) 0.0316(6) Uani 1 1 d . . .
H47C H 1.0244 0.9101 0.9490 0.038 Uiso 1 1 calc R . .
H47D H 1.1274 0.9303 1.0235 0.038 Uiso 1 1 calc R . .
C48B C 1.1318(3) 1.05137(18) 0.98084(18) 0.0435(8) Uani 1 1 d . . .
H48D H 1.1758 1.0987 0.9742 0.065 Uiso 1 1 calc R . .
H48E H 1.1458 1.0587 1.0324 0.065 Uiso 1 1 calc R . .
H48F H 1.0554 1.0368 0.9516 0.065 Uiso 1 1 calc R . .
C1S C 0.4459(3) 0.0317(2) 0.0258(2) 0.0505(9) Uani 1 1 d . . .
H1S H 0.4088 0.0539 0.0440 0.061 Uiso 1 1 calc R . .
C2S C 0.5469(3) 0.04152(19) 0.07110(18) 0.0518(10) Uani 1 1 d . . .
H2S H 0.5792 0.0705 0.1206 0.062 Uiso 1 1 calc R . .
C3S C 0.6010(3) 0.0100(2) 0.0456(2) 0.0480(9) Uani 1 1 d . . .
H3S H 0.6707 0.0170 0.0771 0.058 Uiso 1 1 calc R . .
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
C6A O2A C33A 115.8(11) . .
C6A O2A C33D 113.1(10) . .
C33A O2A C33D 9.7(17) . .
C13A O4A C36A 114.5(2) . .
C37A O5A C38A 112.3(3) . .
C20A O7A C43A 112.8(2) . .
C45A O8A C44A 111.7(3) . .
C27A O9A C46A 116.7(2) . .
C47A O10A C48A 112.1(3) . .
O1A N1A C3A 116.4(2) . .
O1A N1A C29A 117.2(3) . .
C3A N1A C29A 126.3(3) . .
O6A N2A C17A 116.9(2) . .
O6A N2A C39D 119.7(12) . .
C17A N2A C39D 121.3(12) . .
O6A N2A C39A 116.6(3) . .
C17A N2A C39A 124.8(3) . .
C39D N2A C39A 3.8(13) . .
C2A C1A C6A 118.6(3) . .
C2A C1A C28A 119.1(3) . .
C6A C1A C28A 122.2(3) . .
C3A C2A C1A 120.7(3) . .
C3A C2A H2A 119.7 . .
C1A C2A H2A 119.7 . .
C2A C3A C4A 120.3(3) . .
C2A C3A N1A 117.0(3) . .
C4A C3A N1A 122.6(3) . .
C5A C4A C3A 120.3(3) . .
C5A C4A H4A 119.9 . .
C3A C4A H4A 119.9 . .
C4A C5A C6A 118.6(3) . .
C4A C5A C7A 121.0(3) . .
C6A C5A C7A 120.3(3) . .
O2A C6A C5A 118.4(3) . .
O2A C6A C1A 120.3(2) . .
C5A C6A C1A 121.3(3) . .
C5A C7A C8A 110.0(2) . .
C5A C7A H7A 109.7 . .
C8A C7A H7A 109.7 . .
C5A C7A H7B 109.7 . .
C8A C7A H7B 109.7 . .
H7A C7A H7B 108.2 . .
C9A C8A C13A 119.2(3) . .
C9A C8A C7A 118.6(3) . .
C13A C8A C7A 121.9(3) . .
C8A C9A C10A 119.3(3) . .
C8A C9A H9A 120.4 . .
C10A C9A H9A 120.4 . .
C9A C10A C11A 122.0(3) . .
C9A C10A Br1A 119.2(2) . .
C11A C10A Br1A 118.6(2) . .
C12A C11A C10A 119.7(3) . .
C12A C11A H11A 120.1 . .
C10A C11A H11A 120.1 . .
C11A C12A C13A 118.2(3) . .
C11A C12A C14A 119.7(3) . .
C13A C12A C14A 121.9(3) . .
O4A C13A C12A 117.7(3) . .
O4A C13A C8A 120.7(3) . .
C12A C13A C8A 121.4(3) . .
C15A C14A C12A 111.7(2) . .
C15A C14A H14A 109.3 . .
C12A C14A H14A 109.3 . .
C15A C14A H14B 109.3 . .
C12A C14A H14B 109.3 . .
H14A C14A H14B 107.9 . .
C16A C15A C20A 117.8(3) . .
C16A C15A C14A 121.2(3) . .
C20A C15A C14A 120.9(3) . .
C17A C16A C15A 120.2(3) . .
C17A C16A H16A 119.9 . .
C15A C16A H16A 119.9 . .
C18A C17A C16A 120.8(3) . .
C18A C17A N2A 117.5(3) . .
C16A C17A N2A 121.7(3) . .
C17A C18A C19A 120.5(3) . .
C17A C18A H18A 119.8 . .
C19A C18A H18A 119.8 . .
C18A C19A C20A 118.3(3) . .
C18A C19A C21A 120.4(3) . .
C20A C19A C21A 121.2(3) . .
O7A C20A C19A 120.1(2) . .
O7A C20A C15A 117.6(2) . .
C19A C20A C15A 122.1(3) . .
C19A C21A C22A 111.2(2) . .
C19A C21A H21A 109.4 . .
C22A C21A H21A 109.4 . .
C19A C21A H21B 109.4 . .
C22A C21A H21B 109.4 . .
H21A C21A H21B 108.0 . .
C23A C22A C27A 118.2(3) . .
C23A C22A C21A 119.9(2) . .
C27A C22A C21A 121.7(3) . .
C24A C23A C22A 120.2(3) . .
C24A C23A H23A 119.9 . .
C22A C23A H23A 119.9 . .
C23A C24A C25A 121.9(3) . .
C23A C24A Br2A 119.2(2) . .
C25A C24A Br2A 118.9(2) . .
C24A C25A C26A 119.2(3) . .
C24A C25A H25A 120.4 . .
C26A C25A H25A 120.4 . .
C25A C26A C27A 118.9(3) . .
C25A C26A C28A 120.5(3) . .
C27A C26A C28A 120.4(3) . .
O9A C27A C22A 120.5(3) . .
O9A C27A C26A 117.7(2) . .
C22A C27A C26A 121.6(3) . .
C1A C28A C26A 110.6(2) . .
C1A C28A H28A 109.5 . .
C26A C28A H28A 109.5 . .
C1A C28A H28B 109.5 . .
C26A C28A H28B 109.5 . .
H28A C28A H28B 108.1 . .
N1A C29A C30A 111.5(3) . .
N1A C29A C31A 107.5(3) . .
C30A C29A C31A 109.0(3) . .
N1A C29A C32A 106.4(3) . .
C30A C29A C32A 111.9(3) . .
C31A C29A C32A 110.5(3) . .
C29A C30A H30A 109.5 . .
C29A C30A H30B 109.5 . .
H30A C30A H30B 109.5 . .
C29A C30A H30C 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C29A C31A H31A 109.5 . .
C29A C31A H31B 109.5 . .
H31A C31A H31B 109.5 . .
C29A C31A H31C 109.5 . .
H31A C31A H31C 109.5 . .
H31B C31A H31C 109.5 . .
C29A C32A H32A 109.5 . .
C29A C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C29A C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
O2A C33A C34A 113(3) . .
O2A C33A H33A 109.1 . .
C34A C33A H33A 109.1 . .
O2A C33A H33B 109.1 . .
C34A C33A H33B 109.1 . .
H33A C33A H33B 107.8 . .
O3A C34A C33A 109.3(14) . .
O3A C34A H34A 109.8 . .
C33A C34A H34A 109.8 . .
O3A C34A H34B 109.8 . .
C33A C34A H34B 109.8 . .
H34A C34A H34B 108.3 . .
C34A O3A C35A 111.1(10) . .
O2A C33D C34D 106(3) . .
O2A C33D H33E 110.6 . .
C34D C33D H33E 110.6 . .
O2A C33D H33F 110.6 . .
C34D C33D H33F 110.6 . .
H33E C33D H33F 108.7 . .
O3D C34D C33D 109.9(13) . .
O3D C34D H34E 109.7 . .
C33D C34D H34E 109.7 . .
O3D C34D H34F 109.7 . .
C33D C34D H34F 109.7 . .
H34E C34D H34F 108.2 . .
C34D O3D C35D 112.8(10) . .
O3D C35D H35G 109.5 . .
O3D C35D H35H 109.5 . .
H35G C35D H35H 109.5 . .
O3D C35D H35I 109.5 . .
H35G C35D H35I 109.5 . .
H35H C35D H35I 109.5 . .
O4A C36A C37A 112.4(3) . .
O4A C36A H36A 109.1 . .
C37A C36A H36A 109.1 . .
O4A C36A H36B 109.1 . .
C37A C36A H36B 109.1 . .
H36A C36A H36B 107.9 . .
O5A C37A C36A 110.4(3) . .
O5A C37A H37A 109.6 . .
C36A C37A H37A 109.6 . .
O5A C37A H37B 109.6 . .
C36A C37A H37B 109.6 . .
H37A C37A H37B 108.1 . .
O5A C38A H38A 109.5 . .
O5A C38A H38B 109.5 . .
H38A C38A H38B 109.5 . .
O5A C38A H38C 109.5 . .
H38A C38A H38C 109.5 . .
H38B C38A H38C 109.5 . .
C42A C39A N2A 108.6(3) . .
C42A C39A C40A 109.4(4) . .
N2A C39A C40A 111.4(3) . .
C42A C39A C41A 109.3(4) . .
N2A C39A C41A 107.1(3) . .
C40A C39A C41A 111.0(4) . .
C40D C39D C41D 109.5(18) . .
C40D C39D C42D 112.7(18) . .
C41D C39D C42D 114.3(19) . .
C40D C39D N2A 115(2) . .
C41D C39D N2A 101(2) . .
C42D C39D N2A 104(2) . .
C39D C40D H40G 109.5 . .
C39D C40D H40H 109.5 . .
H40G C40D H40H 109.5 . .
C39D C40D H40I 109.5 . .
H40G C40D H40I 109.5 . .
H40H C40D H40I 109.5 . .
C39D C41D H41G 109.5 . .
C39D C41D H41H 109.5 . .
H41G C41D H41H 109.5 . .
C39D C41D H41I 109.5 . .
H41G C41D H41I 109.5 . .
H41H C41D H41I 109.5 . .
C39D C42D H42G 109.5 . .
C39D C42D H42H 109.5 . .
H42G C42D H42H 109.5 . .
C39D C42D H42I 109.5 . .
H42G C42D H42I 109.5 . .
H42H C42D H42I 109.5 . .
O7A C43A C44A 108.5(2) . .
O7A C43A H43A 110.0 . .
C44A C43A H43A 110.0 . .
O7A C43A H43B 110.0 . .
C44A C43A H43B 110.0 . .
H43A C43A H43B 108.4 . .
O8A C44A C43A 110.0(3) . .
O8A C44A H44A 109.7 . .
C43A C44A H44A 109.7 . .
O8A C44A H44B 109.7 . .
C43A C44A H44B 109.7 . .
H44A C44A H44B 108.2 . .
O8A C45A H45A 109.5 . .
O8A C45A H45B 109.5 . .
H45A C45A H45B 109.5 . .
O8A C45A H45C 109.5 . .
H45A C45A H45C 109.5 . .
H45B C45A H45C 109.5 . .
O9A C46A C47A 108.9(2) . .
O9A C46A H46A 109.9 . .
C47A C46A H46A 109.9 . .
O9A C46A H46B 109.9 . .
C47A C46A H46B 109.9 . .
H46A C46A H46B 108.3 . .
O10A C47A C46A 109.1(3) . .
O10A C47A H47A 109.9 . .
C46A C47A H47A 109.9 . .
O10A C47A H47B 109.9 . .
C46A C47A H47B 109.9 . .
H47A C47A H47B 108.3 . .
O10A C48A H48A 109.5 . .
O10A C48A H48B 109.5 . .
H48A C48A H48B 109.5 . .
O10A C48A H48C 109.5 . .
H48A C48A H48C 109.5 . .
H48B C48A H48C 109.5 . .
C6B O2B C33B 113.5(2) . .
C34B O3B C35B 111.9(3) . .
C13B O4B C36B 111.1(2) . .
C37B O5B C38B 111.8(3) . .
C20B O7B C43B 112.0(2) . .
C44B O8B C45B 111.9(3) . .
C27B O9B C46B 116.5(2) . .
C47B O10B C48B 112.2(2) . .
O1B N1B C3B 117.6(2) . .
O1B N1B C29B 116.8(2) . .
C3B N1B C29B 125.6(2) . .
O6B N2B C17B 116.7(2) . .
O6B N2B C39B 116.9(2) . .
C17B N2B C39B 126.4(2) . .
C2B C1B C6B 118.8(2) . .
C2B C1B C28B 120.4(2) . .
C6B C1B C28B 120.7(2) . .
C1B C2B C3B 121.2(3) . .
C1B C2B H2B 119.4 . .
C3B C2B H2B 119.4 . .
C4B C3B C2B 118.6(2) . .
C4B C3B N1B 117.8(2) . .
C2B C3B N1B 123.6(2) . .
C5B C4B C3B 121.0(3) . .
C5B C4B H4B 119.5 . .
C3B C4B H4B 119.5 . .
C4B C5B C6B 119.1(2) . .
C4B C5B C7B 120.0(2) . .
C6B C5B C7B 120.6(2) . .
O2B C6B C1B 119.2(2) . .
O2B C6B C5B 119.9(2) . .
C1B C6B C5B 120.8(2) . .
C8B C7B C5B 109.6(2) . .
C8B C7B H7C 109.8 . .
C5B C7B H7C 109.8 . .
C8B C7B H7D 109.8 . .
C5B C7B H7D 109.8 . .
H7C C7B H7D 108.2 . .
C9B C8B C13B 118.8(3) . .
C9B C8B C7B 120.8(3) . .
C13B C8B C7B 120.2(3) . .
C8B C9B C10B 118.9(3) . .
C8B C9B H9B 120.6 . .
C10B C9B H9B 120.6 . .
C9B C10B C11B 122.7(3) . .
C9B C10B Br1B 118.3(2) . .
C11B C10B Br1B 119.0(2) . .
C10B C11B C12B 119.4(3) . .
C10B C11B H11B 120.3 . .
C12B C11B H11B 120.3 . .
C13B C12B C11B 117.6(3) . .
C13B C12B C14B 121.9(3) . .
C11B C12B C14B 120.4(3) . .
O4B C13B C12B 118.9(2) . .
O4B C13B C8B 118.7(2) . .
C12B C13B C8B 122.4(3) . .
C15B C14B C12B 111.5(2) . .
C15B C14B H14C 109.3 . .
C12B C14B H14C 109.3 . .
C15B C14B H14D 109.3 . .
C12B C14B H14D 109.3 . .
H14C C14B H14D 108.0 . .
C16B C15B C20B 119.5(2) . .
C16B C15B C14B 120.4(2) . .
C20B C15B C14B 120.1(2) . .
C15B C16B C17B 120.1(3) . .
C15B C16B H16B 120.0 . .
C17B C16B H16B 120.0 . .
C18B C17B C16B 119.0(3) . .
C18B C17B N2B 117.3(2) . .
C16B C17B N2B 123.6(3) . .
C19B C18B C17B 121.4(3) . .
C19B C18B H18B 119.3 . .
C17B C18B H18B 119.3 . .
C18B C19B C20B 118.3(2) . .
C18B C19B C21B 120.4(2) . .
C20B C19B C21B 121.1(3) . .
O7B C20B C15B 118.7(2) . .
O7B C20B C19B 120.2(2) . .
C15B C20B C19B 121.1(3) . .
C19B C21B C22B 110.3(2) . .
C19B C21B H21C 109.6 . .
C22B C21B H21C 109.6 . .
C19B C21B H21D 109.6 . .
C22B C21B H21D 109.6 . .
H21C C21B H21D 108.1 . .
C23B C22B C27B 117.7(3) . .
C23B C22B C21B 120.4(3) . .
C27B C22B C21B 121.8(2) . .
C22B C23B C24B 119.8(3) . .
C22B C23B H23B 120.1 . .
C24B C23B H23B 120.1 . .
C25B C24B C23B 122.3(3) . .
C25B C24B Br2B 119.0(2) . .
C23B C24B Br2B 118.6(2) . .
C24B C25B C26B 119.2(3) . .
C24B C25B H25B 120.4 . .
C26B C25B H25B 120.4 . .
C25B C26B C27B 118.6(3) . .
C25B C26B C28B 119.0(3) . .
C27B C26B C28B 122.2(2) . .
O9B C27B C26B 120.8(2) . .
O9B C27B C22B 117.0(2) . .
C26B C27B C22B 122.1(3) . .
C26B C28B C1B 110.9(2) . .
C26B C28B H28C 109.5 . .
C1B C28B H28C 109.5 . .
C26B C28B H28D 109.5 . .
C1B C28B H28D 109.5 . .
H28C C28B H28D 108.1 . .
N1B C29B C30B 107.3(2) . .
N1B C29B C32B 109.8(3) . .
C30B C29B C32B 108.1(3) . .
N1B C29B C31B 109.9(3) . .
C30B C29B C31B 108.6(3) . .
C32B C29B C31B 112.9(3) . .
C29B C30B H30D 109.5 . .
C29B C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
C29B C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C29B C31B H31D 109.5 . .
C29B C31B H31E 109.5 . .
H31D C31B H31E 109.5 . .
C29B C31B H31F 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C29B C32B H32D 109.5 . .
C29B C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
C29B C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
O2B C33B C34B 109.6(3) . .
O2B C33B H33C 109.8 . .
C34B C33B H33C 109.8 . .
O2B C33B H33D 109.8 . .
C34B C33B H33D 109.8 . .
H33C C33B H33D 108.2 . .
O3B C34B C33B 109.4(3) . .
O3B C34B H34C 109.8 . .
C33B C34B H34C 109.8 . .
O3B C34B H34D 109.8 . .
C33B C34B H34D 109.8 . .
H34C C34B H34D 108.2 . .
O3B C35B H35D 109.5 . .
O3B C35B H35E 109.5 . .
H35D C35B H35E 109.5 . .
O3B C35B H35F 109.5 . .
H35D C35B H35F 109.5 . .
H35E C35B H35F 109.5 . .
O4B C36B C37B 109.1(3) . .
O4B C36B H36C 109.9 . .
C37B C36B H36C 109.9 . .
O4B C36B H36D 109.9 . .
C37B C36B H36D 109.9 . .
H36C C36B H36D 108.3 . .
O5B C37B C36B 108.9(3) . .
O5B C37B H37C 109.9 . .
C36B C37B H37C 109.9 . .
O5B C37B H37D 109.9 . .
C36B C37B H37D 109.9 . .
H37C C37B H37D 108.3 . .
O5B C38B H38D 109.5 . .
O5B C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
O5B C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
N2B C39B C40B 107.5(2) . .
N2B C39B C42B 108.8(3) . .
C40B C39B C42B 109.7(3) . .
N2B C39B C41B 109.7(2) . .
C40B C39B C41B 108.4(3) . .
C42B C39B C41B 112.5(3) . .
C39B C40B H40D 109.5 . .
C39B C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
C39B C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
C39B C41B H41D 109.5 . .
C39B C41B H41E 109.5 . .
H41D C41B H41E 109.5 . .
C39B C41B H41F 109.5 . .
H41D C41B H41F 109.5 . .
H41E C41B H41F 109.5 . .
C39B C42B H42D 109.5 . .
C39B C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
C39B C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
O7B C43B C44B 108.2(3) . .
O7B C43B H43C 110.1 . .
C44B C43B H43C 110.1 . .
O7B C43B H43D 110.1 . .
C44B C43B H43D 110.1 . .
H43C C43B H43D 108.4 . .
O8B C44B C43B 109.5(3) . .
O8B C44B H44C 109.8 . .
C43B C44B H44C 109.8 . .
O8B C44B H44D 109.8 . .
C43B C44B H44D 109.8 . .
H44C C44B H44D 108.2 . .
O8B C45B H45D 109.5 . .
O8B C45B H45E 109.5 . .
H45D C45B H45E 109.5 . .
O8B C45B H45F 109.5 . .
H45D C45B H45F 109.5 . .
H45E C45B H45F 109.5 . .
O9B C46B C47B 109.3(2) . .
O9B C46B H46C 109.8 . .
C47B C46B H46C 109.8 . .
O9B C46B H46D 109.8 . .
C47B C46B H46D 109.8 . .
H46C C46B H46D 108.3 . .
O10B C47B C46B 108.9(2) . .
O10B C47B H47C 109.9 . .
C46B C47B H47C 109.9 . .
O10B C47B H47D 109.9 . .
C46B C47B H47D 109.9 . .
H47C C47B H47D 108.3 . .
O10B C48B H48D 109.5 . .
O10B C48B H48E 109.5 . .
H48D C48B H48E 109.5 . .
O10B C48B H48F 109.5 . .
H48D C48B H48F 109.5 . .
H48E C48B H48F 109.5 . .
C3S C1S C2S 119.9(3) 2_655 .
C3S C1S H1S 120.1 2_655 .
C2S C1S H1S 120.1 . .
C3S C2S C1S 120.6(3) . .
C3S C2S H2S 119.7 . .
C1S C2S H2S 119.7 . .
C2S C3S C1S 119.5(3) . 2_655
C2S C3S H3S 120.2 . .
C1S C3S H3S 120.2 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1A C10A 1.897(3) .
Br2A C24A 1.893(3) .
O1A N1A 1.286(3) .
O2A C6A 1.376(3) .
O2A C33A 1.42(5) .
O2A C33D 1.46(4) .
O4A C13A 1.381(4) .
O4A C36A 1.439(3) .
O5A C37A 1.407(4) .
O5A C38A 1.412(4) .
O6A N2A 1.290(3) .
O7A C20A 1.386(3) .
O7A C43A 1.434(3) .
O8A C45A 1.416(4) .
O8A C44A 1.417(4) .
O9A C27A 1.372(3) .
O9A C46A 1.437(3) .
O10A C47A 1.416(4) .
O10A C48A 1.422(4) .
N1A C3A 1.423(4) .
N1A C29A 1.501(4) .
N2A C17A 1.425(4) .
N2A C39D 1.499(18) .
N2A C39A 1.505(4) .
C1A C2A 1.380(4) .
C1A C6A 1.401(4) .
C1A C28A 1.515(4) .
C2A C3A 1.378(4) .
C2A H2A 0.9500 .
C3A C4A 1.393(4) .
C4A C5A 1.385(4) .
C4A H4A 0.9500 .
C5A C6A 1.391(4) .
C5A C7A 1.519(4) .
C7A C8A 1.526(4) .
C7A H7A 0.9900 .
C7A H7B 0.9900 .
C8A C9A 1.372(4) .
C8A C13A 1.405(4) .
C9A C10A 1.380(4) .
C9A H9A 0.9500 .
C10A C11A 1.387(4) .
C11A C12A 1.383(4) .
C11A H11A 0.9500 .
C12A C13A 1.399(4) .
C12A C14A 1.525(4) .
C14A C15A 1.518(4) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A C16A 1.389(4) .
C15A C20A 1.396(4) .
C16A C17A 1.387(4) .
C16A H16A 0.9500 .
C17A C18A 1.377(4) .
C18A C19A 1.378(4) .
C18A H18A 0.9500 .
C19A C20A 1.394(4) .
C19A C21A 1.516(4) .
C21A C22A 1.522(4) .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C22A C23A 1.386(4) .
C22A C27A 1.394(4) .
C23A C24A 1.377(4) .
C23A H23A 0.9500 .
C24A C25A 1.381(4) .
C25A C26A 1.386(4) .
C25A H25A 0.9500 .
C26A C27A 1.402(4) .
C26A C28A 1.517(4) .
C28A H28A 0.9900 .
C28A H28B 0.9900 .
C29A C30A 1.517(5) .
C29A C31A 1.519(5) .
C29A C32A 1.523(5) .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C33A C34A 1.494(13) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A O3A 1.398(11) .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
O3A C35A 1.423(10) .
C35A H35A 0.9800 .
C35A H35B 0.9800 .
C35A H35C 0.9800 .
C33D C34D 1.491(11) .
C33D H33E 0.9900 .
C33D H33F 0.9900 .
C34D O3D 1.392(11) .
C34D H34E 0.9900 .
C34D H34F 0.9900 .
O3D C35D 1.421(10) .
C35D H35G 0.9800 .
C35D H35H 0.9800 .
C35D H35I 0.9800 .
C36A C37A 1.485(4) .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C39A C42A 1.504(6) .
C39A C40A 1.510(5) .
C39A C41A 1.510(6) .
C40A H40A 0.9800 .
C40A H40B 0.9800 .
C40A H40C 0.9800 .
C41A H41A 0.9800 .
C41A H41B 0.9800 .
C41A H41C 0.9800 .
C42A H42A 0.9800 .
C42A H42B 0.9800 .
C42A H42C 0.9800 .
C39D C40D 1.497(15) .
C39D C41D 1.497(15) .
C39D C42D 1.498(15) .
C40D H40G 0.9800 .
C40D H40H 0.9800 .
C40D H40I 0.9800 .
C41D H41G 0.9800 .
C41D H41H 0.9800 .
C41D H41I 0.9800 .
C42D H42G 0.9800 .
C42D H42H 0.9800 .
C42D H42I 0.9800 .
C43A C44A 1.500(4) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
C45A H45A 0.9800 .
C45A H45B 0.9800 .
C45A H45C 0.9800 .
C46A C47A 1.483(4) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C47A H47A 0.9900 .
C47A H47B 0.9900 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
Br1B C10B 1.903(3) .
Br2B C24B 1.904(3) .
O1B N1B 1.284(3) .
O2B C6B 1.381(3) .
O2B C33B 1.439(4) .
O3B C34B 1.408(4) .
O3B C35B 1.412(4) .
O4B C13B 1.380(3) .
O4B C36B 1.451(3) .
O5B C37B 1.413(4) .
O5B C38B 1.418(4) .
O6B N2B 1.282(3) .
O7B C20B 1.379(3) .
O7B C43B 1.440(3) .
O8B C44B 1.413(4) .
O8B C45B 1.423(4) .
O9B C27B 1.382(3) .
O9B C46B 1.440(3) .
O10B C47B 1.412(3) .
O10B C48B 1.429(4) .
N1B C3B 1.410(3) .
N1B C29B 1.500(4) .
N2B C17B 1.410(4) .
N2B C39B 1.505(4) .
C1B C2B 1.382(4) .
C1B C6B 1.391(4) .
C1B C28B 1.521(4) .
C2B C3B 1.402(4) .
C2B H2B 0.9500 .
C3B C4B 1.397(4) .
C4B C5B 1.374(4) .
C4B H4B 0.9500 .
C5B C6B 1.405(4) .
C5B C7B 1.518(4) .
C7B C8B 1.511(4) .
C7B H7C 0.9900 .
C7B H7D 0.9900 .
C8B C9B 1.377(4) .
C8B C13B 1.405(4) .
C9B C10B 1.378(4) .
C9B H9B 0.9500 .
C10B C11B 1.384(4) .
C11B C12B 1.396(4) .
C11B H11B 0.9500 .
C12B C13B 1.388(4) .
C12B C14B 1.519(4) .
C14B C15B 1.516(4) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B C16B 1.378(4) .
C15B C20B 1.396(4) .
C16B C17B 1.403(4) .
C16B H16B 0.9500 .
C17B C18B 1.397(4) .
C18B C19B 1.376(4) .
C18B H18B 0.9500 .
C19B C20B 1.396(4) .
C19B C21B 1.520(4) .
C21B C22B 1.520(4) .
C21B H21C 0.9900 .
C21B H21D 0.9900 .
C22B C23B 1.386(4) .
C22B C27B 1.403(4) .
C23B C24B 1.389(4) .
C23B H23B 0.9500 .
C24B C25B 1.368(4) .
C25B C26B 1.391(4) .
C25B H25B 0.9500 .
C26B C27B 1.398(4) .
C26B C28B 1.517(4) .
C28B H28C 0.9900 .
C28B H28D 0.9900 .
C29B C30B 1.525(4) .
C29B C32B 1.531(5) .
C29B C31B 1.536(5) .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C33B C34B 1.494(4) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
C35B H35D 0.9800 .
C35B H35E 0.9800 .
C35B H35F 0.9800 .
C36B C37B 1.471(5) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39B C40B 1.515(4) .
C39B C42B 1.536(5) .
C39B C41B 1.536(4) .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C41B H41D 0.9800 .
C41B H41E 0.9800 .
C41B H41F 0.9800 .
C42B H42D 0.9800 .
C42B H42E 0.9800 .
C42B H42F 0.9800 .
C43B C44B 1.488(4) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
C45B H45D 0.9800 .
C45B H45E 0.9800 .
C45B H45F 0.9800 .
C46B C47B 1.503(4) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C47B H47C 0.9900 .
C47B H47D 0.9900 .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
C1S C3S 1.368(5) 2_655
C1S C2S 1.376(5) .
C1S H1S 0.9500 .
C2S C3S 1.363(6) .
C2S H2S 0.9500 .
C3S C1S 1.368(5) 2_655
C3S H3S 0.9500 .
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
C6A C1A C2A C3A -0.3(4) . .
C28A C1A C2A C3A 175.4(3) . .
C1A C2A C3A C4A -3.2(4) . .
C1A C2A C3A N1A 173.6(3) . .
O1A N1A C3A C2A -43.2(4) . .
C29A N1A C3A C2A 132.3(3) . .
O1A N1A C3A C4A 133.6(3) . .
C29A N1A C3A C4A -51.0(4) . .
C2A C3A C4A C5A 2.2(4) . .
N1A C3A C4A C5A -174.4(3) . .
C3A C4A C5A C6A 2.1(4) . .
C3A C4A C5A C7A -175.3(3) . .
C33A O2A C6A C5A -95.9(12) . .
C33D O2A C6A C5A -106.2(11) . .
C33A O2A C6A C1A 86.4(12) . .
C33D O2A C6A C1A 76.2(12) . .
C4A C5A C6A O2A 176.7(2) . .
C7A C5A C6A O2A -5.8(4) . .
C4A C5A C6A C1A -5.6(4) . .
C7A C5A C6A C1A 171.8(3) . .
C2A C1A C6A O2A -177.7(2) . .
C28A C1A C6A O2A 6.8(4) . .
C2A C1A C6A C5A 4.7(4) . .
C28A C1A C6A C5A -170.8(3) . .
C4A C5A C7A C8A 109.9(3) . .
C6A C5A C7A C8A -67.5(3) . .
C5A C7A C8A C9A 106.7(3) . .
C5A C7A C8A C13A -67.4(3) . .
C13A C8A C9A C10A 2.3(4) . .
C7A C8A C9A C10A -172.0(3) . .
C8A C9A C10A C11A 0.5(4) . .
C8A C9A C10A Br1A 176.0(2) . .
C9A C10A C11A C12A -1.1(4) . .
Br1A C10A C11A C12A -176.7(2) . .
C10A C11A C12A C13A -1.2(4) . .
C10A C11A C12A C14A 173.4(3) . .
C36A O4A C13A C12A 110.0(3) . .
C36A O4A C13A C8A -75.3(3) . .
C11A C12A C13A O4A 178.7(2) . .
C14A C12A C13A O4A 4.2(4) . .
C11A C12A C13A C8A 4.0(4) . .
C14A C12A C13A C8A -170.4(2) . .
C9A C8A C13A O4A -179.2(2) . .
C7A C8A C13A O4A -5.1(4) . .
C9A C8A C13A C12A -4.6(4) . .
C7A C8A C13A C12A 169.5(3) . .
C11A C12A C14A C15A -104.1(3) . .
C13A C12A C14A C15A 70.2(3) . .
C12A C14A C15A C16A -112.3(3) . .
C12A C14A C15A C20A 64.7(3) . .
C20A C15A C16A C17A -0.2(4) . .
C14A C15A C16A C17A 176.8(3) . .
C15A C16A C17A C18A -4.8(4) . .
C15A C16A C17A N2A 178.9(3) . .
O6A N2A C17A C18A -39.6(4) . .
C39D N2A C17A C18A 123.6(14) . .
C39A N2A C17A C18A 124.9(3) . .
O6A N2A C17A C16A 136.8(3) . .
C39D N2A C17A C16A -60.0(14) . .
C39A N2A C17A C16A -58.6(4) . .
C16A C17A C18A C19A 4.6(4) . .
N2A C17A C18A C19A -179.0(3) . .
C17A C18A C19A C20A 0.7(4) . .
C17A C18A C19A C21A -176.1(3) . .
C43A O7A C20A C19A -84.0(3) . .
C43A O7A C20A C15A 100.8(3) . .
C18A C19A C20A O7A 179.1(2) . .
C21A C19A C20A O7A -4.2(4) . .
C18A C19A C20A C15A -5.8(4) . .
C21A C19A C20A C15A 170.9(2) . .
C16A C15A C20A O7A -179.3(2) . .
C14A C15A C20A O7A 3.7(4) . .
C16A C15A C20A C19A 5.6(4) . .
C14A C15A C20A C19A -171.4(3) . .
C18A C19A C21A C22A 112.2(3) . .
C20A C19A C21A C22A -64.5(3) . .
C19A C21A C22A C23A 107.0(3) . .
C19A C21A C22A C27A -66.8(3) . .
C27A C22A C23A C24A 1.2(4) . .
C21A C22A C23A C24A -172.9(2) . .
C22A C23A C24A C25A 0.1(4) . .
C22A C23A C24A Br2A 177.9(2) . .
C23A C24A C25A C26A -0.2(4) . .
Br2A C24A C25A C26A -178.0(2) . .
C24A C25A C26A C27A -0.9(4) . .
C24A C25A C26A C28A 174.7(3) . .
C46A O9A C27A C22A -78.3(3) . .
C46A O9A C27A C26A 106.2(3) . .
C23A C22A C27A O9A -177.7(2) . .
C21A C22A C27A O9A -3.8(4) . .
C23A C22A C27A C26A -2.4(4) . .
C21A C22A C27A C26A 171.6(2) . .
C25A C26A C27A O9A 177.7(2) . .
C28A C26A C27A O9A 2.1(4) . .
C25A C26A C27A C22A 2.3(4) . .
C28A C26A C27A C22A -173.3(2) . .
C2A C1A C28A C26A -111.3(3) . .
C6A C1A C28A C26A 64.1(4) . .
C25A C26A C28A C1A -105.1(3) . .
C27A C26A C28A C1A 70.5(3) . .
O1A N1A C29A C30A 162.4(3) . .
C3A N1A C29A C30A -13.0(5) . .
O1A N1A C29A C31A 43.0(4) . .
C3A N1A C29A C31A -132.4(3) . .
O1A N1A C29A C32A -75.3(4) . .
C3A N1A C29A C32A 109.3(4) . .
C6A O2A C33A C34A 176.4(11) . .
C33D O2A C33A C34A -108(15) . .
O2A C33A C34A O3A -77(3) . .
C33A C34A O3A C35A 174(2) . .
C6A O2A C33D C34D 155.0(13) . .
C33A O2A C33D C34D 47(12) . .
O2A C33D C34D O3D -71(3) . .
C33D C34D O3D C35D 176(2) . .
C13A O4A C36A C37A -96.6(3) . .
C38A O5A C37A C36A -175.5(3) . .
O4A C36A C37A O5A -63.4(4) . .
O6A N2A C39A C42A 35.4(5) . .
C17A N2A C39A C42A -129.2(4) . .
C39D N2A C39A C42A -111(20) . .
O6A N2A C39A C40A 155.9(4) . .
C17A N2A C39A C40A -8.7(6) . .
C39D N2A C39A C40A 9(20) . .
O6A N2A C39A C41A -82.5(4) . .
C17A N2A C39A C41A 112.9(4) . .
C39D N2A C39A C41A 131(20) . .
O6A N2A C39D C40D -154.8(18) . .
C17A N2A C39D C40D 42(2) . .
C39A N2A C39D C40D -120(20) . .
O6A N2A C39D C41D -37(2) . .
C17A N2A C39D C41D 160.1(15) . .
C39A N2A C39D C41D -3(19) . .
O6A N2A C39D C42D 81.5(19) . .
C17A N2A C39D C42D -81(2) . .
C39A N2A C39D C42D 116(20) . .
C20A O7A C43A C44A -171.0(2) . .
C45A O8A C44A C43A -179.9(2) . .
O7A C43A C44A O8A 79.2(3) . .
C27A O9A C46A C47A -151.3(3) . .
C48A O10A C47A C46A -176.8(3) . .
O9A C46A C47A O10A 75.1(3) . .
C6B C1B C2B C3B -1.3(4) . .
C28B C1B C2B C3B 175.0(2) . .
C1B C2B C3B C4B -3.7(4) . .
C1B C2B C3B N1B 177.5(3) . .
O1B N1B C3B C4B -4.4(4) . .
C29B N1B C3B C4B 174.9(3) . .
O1B N1B C3B C2B 174.3(3) . .
C29B N1B C3B C2B -6.3(4) . .
C2B C3B C4B C5B 4.8(4) . .
N1B C3B C4B C5B -176.4(2) . .
C3B C4B C5B C6B -0.7(4) . .
C3B C4B C5B C7B -174.9(2) . .
C33B O2B C6B C1B 91.8(3) . .
C33B O2B C6B C5B -90.8(3) . .
C2B C1B C6B O2B -177.2(2) . .
C28B C1B C6B O2B 6.5(4) . .
C2B C1B C6B C5B 5.5(4) . .
C28B C1B C6B C5B -170.8(2) . .
C4B C5B C6B O2B 178.2(2) . .
C7B C5B C6B O2B -7.7(4) . .
C4B C5B C6B C1B -4.5(4) . .
C7B C5B C6B C1B 169.6(2) . .
C4B C5B C7B C8B 107.5(3) . .
C6B C5B C7B C8B -66.6(3) . .
C5B C7B C8B C9B 106.2(3) . .
C5B C7B C8B C13B -68.2(3) . .
C13B C8B C9B C10B 1.7(4) . .
C7B C8B C9B C10B -172.9(2) . .
C8B C9B C10B C11B 2.5(4) . .
C8B C9B C10B Br1B -179.9(2) . .
C9B C10B C11B C12B -3.2(4) . .
Br1B C10B C11B C12B 179.2(2) . .
C10B C11B C12B C13B -0.5(4) . .
C10B C11B C12B C14B 176.2(2) . .
C36B O4B C13B C12B 91.3(3) . .
C36B O4B C13B C8B -90.2(3) . .
C11B C12B C13B O4B -176.9(2) . .
C14B C12B C13B O4B 6.5(4) . .
C11B C12B C13B C8B 4.7(4) . .
C14B C12B C13B C8B -171.9(2) . .
C9B C8B C13B O4B 176.2(2) . .
C7B C8B C13B O4B -9.2(4) . .
C9B C8B C13B C12B -5.4(4) . .
C7B C8B C13B C12B 169.2(2) . .
C13B C12B C14B C15B 72.6(3) . .
C11B C12B C14B C15B -103.9(3) . .
C12B C14B C15B C16B -111.1(3) . .
C12B C14B C15B C20B 66.2(3) . .
C20B C15B C16B C17B -0.3(4) . .
C14B C15B C16B C17B 177.0(3) . .
C15B C16B C17B C18B -5.4(4) . .
C15B C16B C17B N2B 175.5(3) . .
O6B N2B C17B C18B 4.0(4) . .
C39B N2B C17B C18B -178.5(3) . .
O6B N2B C17B C16B -176.9(3) . .
C39B N2B C17B C16B 0.6(5) . .
C16B C17B C18B C19B 5.0(4) . .
N2B C17B C18B C19B -175.9(3) . .
C17B C18B C19B C20B 1.2(4) . .
C17B C18B C19B C21B -174.5(3) . .
C43B O7B C20B C15B 94.4(3) . .
C43B O7B C20B C19B -88.8(3) . .
C16B C15B C20B O7B -176.5(2) . .
C14B C15B C20B O7B 6.1(4) . .
C16B C15B C20B C19B 6.7(4) . .
C14B C15B C20B C19B -170.6(2) . .
C18B C19B C20B O7B 176.1(2) . .
C21B C19B C20B O7B -8.2(4) . .
C18B C19B C20B C15B -7.1(4) . .
C21B C19B C20B C15B 168.5(2) . .
C18B C19B C21B C22B 110.5(3) . .
C20B C19B C21B C22B -65.1(3) . .
C19B C21B C22B C23B 108.3(3) . .
C19B C21B C22B C27B -68.1(3) . .
C27B C22B C23B C24B 1.9(4) . .
C21B C22B C23B C24B -174.7(2) . .
C22B C23B C24B C25B 1.5(4) . .
C22B C23B C24B Br2B 179.0(2) . .
C23B C24B C25B C26B -2.1(4) . .
Br2B C24B C25B C26B -179.6(2) . .
C24B C25B C26B C27B -0.7(4) . .
C24B C25B C26B C28B 174.1(2) . .
C46B O9B C27B C26B 76.6(3) . .
C46B O9B C27B C22B -107.4(3) . .
C25B C26B C27B O9B 179.9(2) . .
C28B C26B C27B O9B 5.3(4) . .
C25B C26B C27B C22B 4.2(4) . .
C28B C26B C27B C22B -170.5(2) . .
C23B C22B C27B O9B 179.4(2) . .
C21B C22B C27B O9B -4.1(4) . .
C23B C22B C27B C26B -4.7(4) . .
C21B C22B C27B C26B 171.8(2) . .
C25B C26B C28B C1B -106.8(3) . .
C27B C26B C28B C1B 67.8(3) . .
C2B C1B C28B C26B -106.8(3) . .
C6B C1B C28B C26B 69.5(3) . .
O1B N1B C29B C30B 4.3(4) . .
C3B N1B C29B C30B -175.1(3) . .
O1B N1B C29B C32B -113.0(3) . .
C3B N1B C29B C32B 67.7(4) . .
O1B N1B C29B C31B 122.2(3) . .
C3B N1B C29B C31B -57.1(4) . .
C6B O2B C33B C34B 178.2(2) . .
C35B O3B C34B C33B -176.6(3) . .
O2B C33B C34B O3B 73.3(3) . .
C13B O4B C36B C37B 165.2(3) . .
C38B O5B C37B C36B 175.0(3) . .
O4B C36B C37B O5B -76.4(3) . .
O6B N2B C39B C40B 0.5(4) . .
C17B N2B C39B C40B -176.9(3) . .
O6B N2B C39B C42B -118.2(3) . .
C17B N2B C39B C42B 64.3(4) . .
O6B N2B C39B C41B 118.3(3) . .
C17B N2B C39B C41B -59.2(4) . .
C20B O7B C43B C44B -168.5(2) . .
C45B O8B C44B C43B -172.8(3) . .
O7B C43B C44B O8B 80.5(3) . .
C27B O9B C46B C47B 137.7(2) . .
C48B O10B C47B C46B 172.3(2) . .
O9B C46B C47B O10B -74.2(3) . .
C3S C1S C2S C3S 0.1(5) 2_655 .
C1S C2S C3S C1S -0.1(5) . 2_655
