#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/13/7101386.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_7101386
loop_
_publ_author_name
'Scott J. Dalgarno'
'Nicholas P. Power'
'Jcohen Antesberger'
'Robert M. McKinlay'
'Jerry L. Atwood'
_publ_section_title
;
Synthesis and structural characterisation of lower rim halogenated
pyrogallol[4]arenes: bi-layers and hexameric nano-capsules
;
_journal_issue                   36
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605147b
_journal_year                    2006
_chemical_formula_moiety         'C62.70 H88.05 Br4 N1.35 O12'
_chemical_formula_sum            'C62.7 H88.05 Br4 N1.35 O12'
_chemical_formula_weight         1372.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   36.984(3)
_cell_length_b                   36.984(3)
_cell_length_c                   25.824(4)
_cell_measurement_temperature    173(2)
_cell_volume                     30590(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            89238
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.6300
_exptl_absorpt_correction_T_min  0.5939
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             12775
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.628
_refine_diff_density_min         -2.032
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.606
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         14967
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      2.614
_refine_ls_R_factor_all          0.2856
_refine_ls_R_factor_gt           0.1743
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4286
_refine_ls_wR_factor_ref         0.4637
_reflns_number_gt                7039
_reflns_number_total             14967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605147b.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C62.70 H88.05 Br4 N1.35 O12'
_cod_database_code               7101386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Br1 Br 0.28975(5) 0.03994(6) 0.78495(7) 0.1109(7) Uani 1 1 d . A .
O1 O 0.3590(3) -0.1613(3) 0.9369(3) 0.0185(13) Uani 0.70 1 d P A 1
H1 H 0.3379 -0.1681 0.9555 0.022 Uiso 0.70 1 calc PR A 1
C1 C 0.4348(2) -0.1197(2) 0.9398(3) 0.0172(15) Uani 1 1 d . A 1
N300 N 0.411(2) -0.248(2) 1.334(2) 0.048(16) Uiso 0.13 1 d P . .
Br2 Br 0.86397(6) 0.16259(7) 0.97844(11) 0.1680(11) Uani 1 1 d . A .
O2 O 0.3593(7) -0.1583(7) 0.9551(7) 0.0185(13) Uani 0.30 1 d P A 2
H2 H 0.3494 -0.1787 0.9755 0.022 Uiso 0.30 1 calc PR A 2
N2 N 0.4950(12) -0.2367(12) 1.1733(15) 0.076(11) Uiso 0.25 1 d PD . .
C2 C 0.3965(2) -0.1342(2) 0.9659(3) 0.0226(17) Uani 1 1 d . . .
Br3 Br 0.9366(6) 0.0342(6) 1.0703(7) 0.286(8) Uiso 0.25 1 d P . .
O3 O 0.3539(3) -0.1402(4) 1.0333(4) 0.0185(13) Uani 0.50 1 d P A 1
H3 H 0.3375 -0.1546 1.0096 0.022 Uiso 0.50 1 calc PR A 1
C3 C 0.3958(2) -0.1224(2) 1.0157(3) 0.0271(18) Uani 1 1 d . A .
O4 O 0.3620(3) -0.1339(4) 1.0496(4) 0.0185(13) Uani 0.50 1 d P A 2
H4 H 0.3396 -0.1504 1.0345 0.022 Uiso 0.50 1 calc PR A 2
C4 C 0.4317(2) -0.0960(2) 1.0419(3) 0.0233(17) Uani 1 1 d . . .
Br5 Br 0.87792(17) 0.03302(16) 0.90351(18) 0.1572(16) Uani 0.50 1 d P . .
O5 O 0.4224(3) -0.0870(4) 1.0883(5) 0.0185(13) Uani 0.50 1 d P A 1
H5 H 0.3964 -0.0996 1.0921 0.022 Uiso 0.50 1 calc PR A 1
C5 C 0.4704(2) -0.08051(19) 1.0179(3) 0.0179(15) Uani 1 1 d . A 1
Br6 Br 0.8372(3) -0.0542(3) 0.9078(4) 0.1572(16) Uani 0.25 1 d P . .
O6 O 0.4354(3) -0.0799(4) 1.0955(5) 0.0185(13) Uani 0.50 1 d P A 2
H6 H 0.4250 -0.1000 1.1163 0.022 Uiso 0.50 1 calc PR A 2
C6 C 0.47033(19) -0.09349(18) 0.9677(3) 0.0141(14) Uani 1 1 d . . .
H8 H 0.4966 -0.0837 0.9512 0.017 Uiso 1 1 calc R A 1
O7 O 0.48877(19) -0.08044(17) 1.1519(2) 0.0447(11) Uani 1 1 d . A .
H15 H 0.4853 -0.0900 1.1821 0.054 Uiso 1 1 calc R . .
C7 C 0.5113(2) -0.05080(19) 1.0466(3) 0.0188(15) Uani 1 1 d . . .
H7 H 0.5042 -0.0359 1.0735 0.023 Uiso 1 1 calc R A 1
Br8 Br 0.8360(11) -0.0416(12) 1.0317(14) 0.265(13) Uiso 0.15 1 d P . 2
O8 O 0.52000(19) -0.12385(17) 1.2025(2) 0.0447(11) Uani 1 1 d . . .
H54 H 0.5317 -0.1367 1.2138 0.054 Uiso 1 1 calc R . .
C8 C 0.5275(2) -0.07585(19) 1.0751(3) 0.0187(15) Uani 1 1 d . A .
O9 O 0.5719(6) -0.1414(6) 1.1604(5) 0.0447(11) Uani 0.50 1 d P A 1
H9 H 0.5591 -0.1454 1.1886 0.054 Uiso 0.50 1 calc PR A 1
C9 C 0.5157(2) -0.0896(2) 1.1254(3) 0.0252(17) Uani 1 1 d . . .
O10 O 0.5773(6) -0.1431(6) 1.1486(6) 0.0447(11) Uani 0.50 1 d P A 2
H10 H 0.5684 -0.1501 1.1790 0.054 Uiso 0.50 1 calc PR A 2
C10 C 0.5320(3) -0.1121(2) 1.1509(3) 0.036(2) Uani 1 1 d . A .
O11 O 0.58179(18) -0.19688(17) 1.0957(2) 0.0437(13) Uani 1 1 d . . .
H11 H 0.5745 -0.2213 1.1052 0.052 Uiso 1 1 calc R B 1
C11 C 0.5594(2) -0.1204(2) 1.1261(3) 0.0263(17) Uani 1 1 d . . .
O12 O 0.5430(4) -0.2686(4) 1.0498(5) 0.0437(13) Uani 0.60 1 d P C 1
H12 H 0.5301 -0.2910 1.0330 0.052 Uiso 0.60 1 calc PR C 1
C12 C 0.5720(2) -0.1079(2) 1.0770(3) 0.0199(16) Uani 1 1 d . A .
O13 O 0.5334(6) -0.2750(6) 1.0330(7) 0.0437(13) Uani 0.40 1 d P C 2
H13 H 0.5407 -0.2756 1.0636 0.052 Uiso 0.40 1 calc PR C 2
C13 C 0.5554(2) -0.08609(19) 1.0513(3) 0.0182(15) Uani 1 1 d . . .
H16 H 0.5633 -0.0779 1.0164 0.022 Uiso 1 1 calc R A .
O14 O 0.5162(5) -0.2752(5) 0.9513(6) 0.0437(13) Uani 0.50 1 d P A 1
H14 H 0.5160 -0.2907 0.9752 0.052 Uiso 0.50 1 calc PR A 1
C14 C 0.6020(2) -0.1185(2) 1.0496(3) 0.0298(19) Uani 1 1 d . A 1
H17 H 0.6182 -0.1231 1.0773 0.036 Uiso 1 1 calc R A 1
O15 O 0.5122(5) -0.2731(5) 0.9355(6) 0.0437(13) Uani 0.50 1 d P A 2
H15A H 0.4893 -0.2898 0.9496 0.052 Uiso 0.50 1 calc PR A 2
C15 C 0.5776(2) -0.1600(2) 1.0202(3) 0.0244(17) Uani 1 1 d . A 1
O16 O 0.45039(18) -0.28056(17) 0.8855(3) 0.0530(11) Uani 1 1 d . . .
H18 H 0.4755 -0.2746 0.8856 0.064 Uiso 1 1 calc R . .
C16 C 0.5687(2) -0.1975(3) 1.0439(3) 0.036(2) Uani 1 1 d . A 1
O17 O 0.37379(17) -0.28691(17) 0.8858(3) 0.0530(11) Uani 1 1 d . . .
H36 H 0.3804 -0.3056 0.8859 0.064 Uiso 1 1 calc R . .
C17 C 0.5478(3) -0.2347(3) 1.0185(4) 0.039(2) Uani 1 1 d . . .
O18 O 0.36493(18) -0.21936(17) 0.8850(3) 0.0530(11) Uani 1 1 d . . .
H26 H 0.3478 -0.2451 0.8852 0.064 Uiso 1 1 calc R . .
C18 C 0.5348(2) -0.2355(2) 0.9681(4) 0.034(2) Uani 1 1 d . A .
C19 C 0.5424(2) -0.1995(2) 0.9426(3) 0.0247(18) Uani 1 1 d . A 1
C20 C 0.5639(2) -0.1621(2) 0.9708(3) 0.0221(17) Uani 1 1 d . A 1
H29 H 0.5691 -0.1369 0.9545 0.027 Uiso 1 1 calc R A 1
C21 C 0.5283(2) -0.1999(2) 0.8872(3) 0.0266(18) Uani 1 1 d . . .
H21 H 0.5258 -0.2254 0.8704 0.032 Uiso 1 1 calc R A 1
C22 C 0.4844(2) -0.2048(2) 0.8863(3) 0.0223(16) Uani 1 1 d . A .
C23 C 0.4484(2) -0.2435(2) 0.8859(3) 0.0305(19) Uani 1 1 d . . .
C24 C 0.4101(2) -0.2476(2) 0.8859(3) 0.034(2) Uani 1 1 d . A .
C25 C 0.4052(2) -0.2127(2) 0.8856(3) 0.0256(17) Uani 1 1 d . . .
C26 C 0.4397(2) -0.1734(2) 0.8858(3) 0.0200(15) Uani 1 1 d . A .
C27 C 0.4789(2) -0.1705(2) 0.8875(3) 0.0174(15) Uani 1 1 d . . .
H19 H 0.5029 -0.1435 0.8895 0.021 Uiso 1 1 calc R A .
C28 C 0.4353(2) -0.1339(2) 0.8852(3) 0.0200(16) Uani 1 1 d . . .
H28 H 0.4076 -0.1420 0.8694 0.024 Uiso 1 1 calc R A 1
C29 C 0.5442(2) -0.0173(2) 1.0113(3) 0.0227(16) Uani 1 1 d . A .
H59A H 0.5530 -0.0310 0.9853 0.027 Uiso 1 1 calc R . .
H59B H 0.5314 -0.0033 0.9924 0.027 Uiso 1 1 calc R . .
C30 C 0.5827(2) 0.0155(2) 1.0403(3) 0.0260(17) Uani 1 1 d . . .
H32A H 0.5767 0.0370 1.0542 0.031 Uiso 1 1 calc R A .
H32B H 0.5881 0.0020 1.0701 0.031 Uiso 1 1 calc R . .
C31 C 0.6215(2) 0.0367(2) 1.0073(3) 0.0259(17) Uani 1 1 d . A .
H27A H 0.6167 0.0518 0.9789 0.031 Uiso 1 1 calc R . .
H27B H 0.6261 0.0150 0.9912 0.031 Uiso 1 1 calc R . .
C32 C 0.6611(2) 0.0674(2) 1.0359(3) 0.0316(19) Uani 1 1 d . . .
H39A H 0.6652 0.0531 1.0657 0.038 Uiso 1 1 calc R A .
H39B H 0.6577 0.0906 1.0495 0.038 Uiso 1 1 calc R . .
C33 C 0.6994(2) 0.0851(2) 1.0012(3) 0.0330(19) Uani 1 1 d . A .
H44A H 0.6960 0.1014 0.9731 0.040 Uiso 1 1 calc R . .
H44B H 0.7008 0.0616 0.9849 0.040 Uiso 1 1 calc R . .
C34 C 0.7410(2) 0.1133(2) 1.0290(3) 0.037(2) Uani 1 1 d . . .
H52A H 0.7411 0.1386 1.0421 0.044 Uiso 1 1 calc R A .
H52B H 0.7437 0.0982 1.0591 0.044 Uiso 1 1 calc R . .
C35 C 0.7781(2) 0.1263(3) 0.9924(4) 0.044(2) Uani 1 1 d . A .
H46A H 0.7776 0.1009 0.9793 0.053 Uiso 1 1 calc R . .
H46B H 0.7751 0.1412 0.9623 0.053 Uiso 1 1 calc R . .
C36 C 0.8193(3) 0.1538(3) 1.0180(5) 0.065(3) Uani 1 1 d . . .
H60A H 0.8202 0.1410 1.0513 0.078 Uiso 1 1 calc R A .
H60B H 0.8216 0.1811 1.0259 0.078 Uiso 1 1 calc R . .
C37 C 0.5588(2) -0.1629(2) 0.8550(3) 0.0289(18) Uani 1 1 d . A .
H33A H 0.5616 -0.1371 0.8703 0.035 Uiso 1 1 calc R . .
H33B H 0.5473 -0.1658 0.8197 0.035 Uiso 1 1 calc R . .
C38 C 0.6027(2) -0.1584(3) 0.8512(4) 0.042(2) Uani 1 1 d . . .
H48A H 0.6076 -0.1706 0.8826 0.050 Uiso 1 1 calc R A .
H48B H 0.6032 -0.1747 0.8211 0.050 Uiso 1 1 calc R . .
C39 C 0.6377(3) -0.1142(3) 0.8456(4) 0.048(3) Uani 1 1 d . A .
H49A H 0.6351 -0.0972 0.8734 0.058 Uiso 1 1 calc R . .
H49B H 0.6346 -0.1031 0.8121 0.058 Uiso 1 1 calc R . .
C40 C 0.6813(3) -0.1087(3) 0.8482(4) 0.048(2) Uani 1 1 d . . .
H58A H 0.6828 -0.1239 0.8789 0.057 Uiso 1 1 calc R A .
H58B H 0.6855 -0.1219 0.8171 0.057 Uiso 1 1 calc R . .
C41 C 0.7159(3) -0.0653(3) 0.8510(5) 0.058(3) Uani 1 1 d . A .
H57A H 0.7116 -0.0516 0.8814 0.070 Uiso 1 1 calc R . .
H57B H 0.7154 -0.0502 0.8196 0.070 Uiso 1 1 calc R . .
C42 C 0.7603(4) -0.0616(4) 0.8555(6) 0.096(5) Uani 1 1 d . . .
H64A H 0.7588 -0.0813 0.8825 0.115 Uiso 1 1 calc R A .
H64B H 0.7665 -0.0706 0.8222 0.115 Uiso 1 1 calc R . .
C43 C 0.7964(4) -0.0187(4) 0.8684(6) 0.089(4) Uani 1 1 d . A .
H61A H 0.7869 -0.0088 0.8984 0.107 Uiso 1 1 calc R . .
H61B H 0.7987 -0.0006 0.8389 0.107 Uiso 1 1 calc R . .
C44 C 0.8409(4) -0.0079(7) 0.8810(7) 0.146(8) Uani 1 1 d . . .
C45 C 0.4692(2) -0.0998(2) 0.8502(3) 0.0233(16) Uani 1 1 d . A .
H47A H 0.4971 -0.0928 0.8636 0.028 Uiso 1 1 calc R . .
H47B H 0.4666 -0.1113 0.8149 0.028 Uiso 1 1 calc R . .
C46 C 0.4670(2) -0.0592(2) 0.8466(3) 0.0288(18) Uani 1 1 d . . .
H42A H 0.4726 -0.0461 0.8813 0.035 Uiso 1 1 calc R A .
H42B H 0.4895 -0.0395 0.8232 0.035 Uiso 1 1 calc R . .
C47 C 0.4270(2) -0.0648(2) 0.8278(3) 0.0309(19) Uani 1 1 d . A .
H56A H 0.4047 -0.0820 0.8529 0.037 Uiso 1 1 calc R . .
H56B H 0.4199 -0.0800 0.7944 0.037 Uiso 1 1 calc R . .
C48 C 0.4285(2) -0.0227(2) 0.8203(3) 0.0323(19) Uani 1 1 d . . .
H51A H 0.4479 -0.0073 0.7915 0.039 Uiso 1 1 calc R A .
H51B H 0.4398 -0.0058 0.8522 0.039 Uiso 1 1 calc R . .
C49 C 0.3854(2) -0.0278(2) 0.8084(3) 0.035(2) Uani 1 1 d . A .
H41A H 0.3760 -0.0412 0.7740 0.041 Uiso 1 1 calc R . .
H41B H 0.3651 -0.0467 0.8344 0.041 Uiso 1 1 calc R . .
C50 C 0.3850(2) 0.0124(2) 0.8083(3) 0.0330(19) Uani 1 1 d . . .
H43A H 0.4054 0.0314 0.7824 0.040 Uiso 1 1 calc R A .
H43B H 0.3942 0.0257 0.8428 0.040 Uiso 1 1 calc R . .
C51 C 0.3424(2) 0.0070(2) 0.7962(4) 0.038(2) Uani 1 1 d . A .
H50A H 0.3339 -0.0050 0.7611 0.045 Uiso 1 1 calc R . .
H50B H 0.3217 -0.0131 0.8210 0.045 Uiso 1 1 calc R . .
C52 C 0.3412(3) 0.0469(3) 0.7986(4) 0.048(2) Uani 1 1 d . . .
H53A H 0.3615 0.0669 0.7733 0.057 Uiso 1 1 calc R A .
H53B H 0.3501 0.0592 0.8336 0.057 Uiso 1 1 calc R . .
C53 C 0.6344(3) -0.0833(3) 1.0144(4) 0.0597(18) Uani 1 1 d . . .
C54 C 0.6611(7) -0.0406(8) 1.0455(12) 0.0597(18) Uani 0.50 1 d P . 1
C55 C 0.6678(7) -0.0505(8) 1.0477(12) 0.0597(18) Uani 0.50 1 d P . 2
H55A H 0.6746 -0.0638 1.0765 0.072 Uiso 0.50 1 calc PR . 2
H55B H 0.6579 -0.0324 1.0628 0.072 Uiso 0.50 1 calc PR . 2
C56 C 0.6974(11) -0.0392(13) 1.0696(18) 0.0597(18) Uani 0.25 1 d P . 1
H56C H 0.6902 -0.0675 1.0810 0.072 Uiso 0.25 1 calc PR . 1
H56D H 0.7057 -0.0209 1.1005 0.072 Uiso 0.25 1 calc PR . 1
C57 C 0.7080(7) -0.0234(7) 1.0137(9) 0.0597(18) Uani 0.50 1 d P . 2
H57C H 0.7186 -0.0411 0.9991 0.072 Uiso 0.50 1 calc PR . 2
H57D H 0.7014 -0.0100 0.9847 0.072 Uiso 0.50 1 calc PR . 2
C58 C 0.7357(6) -0.0217(7) 1.0293(9) 0.0597(18) Uani 0.50 1 d P . 1
C59 C 0.7407(6) 0.0101(7) 1.0501(9) 0.0597(18) Uani 0.50 1 d P . 2
H59C H 0.7330 0.0319 1.0549 0.072 Uiso 0.50 1 calc PR . 2
H59D H 0.7380 -0.0032 1.0843 0.072 Uiso 0.50 1 calc PR . 2
C60 C 0.7661(6) -0.0225(7) 1.0547(9) 0.0597(18) Uani 0.50 1 d P . 1
H60C H 0.7537 -0.0484 1.0757 0.072 Uiso 0.50 1 calc PR . 1
H60D H 0.7782 0.0013 1.0792 0.072 Uiso 0.50 1 calc PR . 1
C61 C 0.7844(5) 0.0308(6) 1.0358(9) 0.0597(18) Uani 0.50 1 d P . 2
H61C H 0.8001 0.0566 1.0566 0.072 Uiso 0.50 1 calc PR . 2
H61D H 0.7874 0.0389 0.9988 0.072 Uiso 0.50 1 calc PR . 2
C62 C 0.8032(11) 0.0021(12) 1.0447(14) 0.113(11) Uiso 0.50 1 d P . 2
C63 C 0.828(3) -0.028(3) 1.063(3) 0.14(3) Uiso 0.25 1 d PD . 1
C64 C 0.854(2) -0.0118(18) 1.076(2) 0.16(2) Uiso 0.50 1 d P . .
C65 C 0.7053(13) -0.0134(15) 1.034(2) 0.0597(18) Uani 0.25 1 d P . 1
H65A H 0.7055 0.0000 1.0003 0.072 Uiso 0.25 1 calc PR . 1
H65B H 0.7153 0.0090 1.0599 0.072 Uiso 0.25 1 calc PR . 1
C66 C 0.8718(9) -0.0112(8) 1.0865(10) 0.061(7) Uiso 0.50 1 d P . 1
C67 C 0.8904(11) 0.0228(12) 1.0921(12) 0.101(9) Uiso 0.50 1 d P . .
C68 C 0.8499(14) 0.0198(14) 1.0521(17) 0.061(11) Uiso 0.25 1 d P . 2
C69 C 0.870(3) -0.011(3) 1.030(3) 0.14(3) Uiso 0.25 1 d P . .
C70 C 0.8012(14) -0.0208(16) 1.0238(18) 0.156(16) Uiso 0.50 1 d PD . 1
H70A H 0.8176 0.0067 1.0067 0.187 Uiso 0.50 1 calc PR . 1
H70B H 0.7905 -0.0429 0.9971 0.187 Uiso 0.50 1 calc PR . 1
C301 C 0.382(3) -0.272(3) 1.332(3) 0.06(2) Uiso 0.13 1 d P . .
N101 N 0.4601(4) -0.1894(3) 1.0277(5) 0.102(4) Uani 1 1 d . D 1
C101 C 0.4297(15) -0.2329(15) 1.222(2) 0.079(14) Uiso 0.25 1 d PD . .
H10A H 0.4024 -0.2501 1.2054 0.119 Uiso 0.25 1 calc PR . .
H10B H 0.4410 -0.2036 1.2113 0.119 Uiso 0.25 1 calc PR . .
H10C H 0.4267 -0.2352 1.2594 0.119 Uiso 0.25 1 calc PR . .
C102 C 0.460(3) -0.248(3) 1.204(4) 0.24(5) Uiso 0.25 1 d PD . .
Br7 Br 0.8430(6) -0.0657(7) 1.0574(8) 0.283(8) Uiso 0.25 1 d P . .
Br13 Br 0.8926(4) 0.0504(4) 1.0705(5) 0.179(4) Uiso 0.25 1 d P . .
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
C6 C1 C2 116.1(6) . .
C6 C1 C28 124.0(6) . .
C2 C1 C28 119.9(6) . .
O2 C2 C3 104.5(10) . .
O2 C2 C1 135.0(10) . .
C3 C2 C1 120.4(6) . .
O2 C2 O1 18.7(8) . .
C3 C2 O1 123.0(6) . .
C1 C2 O1 116.6(7) . .
C67 Br3 Br13 34.5(13) . .
C67 Br3 C66 29.6(14) . .
Br13 Br3 C66 58.7(9) . .
C67 Br3 Br6 76.9(16) . 11_667
Br13 Br3 Br6 52.5(6) . 11_667
C66 Br3 Br6 106.3(10) . 11_667
C2 C3 C4 121.8(6) . .
C2 C3 O4 130.4(8) . .
C4 C3 O4 107.8(7) . .
C2 C3 O3 110.2(7) . .
C4 C3 O3 127.9(8) . .
O4 C3 O3 20.4(6) . .
O5 C4 C3 110.1(7) . .
O5 C4 C5 129.5(8) . .
C3 C4 C5 120.2(7) . .
O5 C4 O6 17.6(5) . .
C3 C4 O6 127.5(7) . .
C5 C4 O6 112.3(7) . .
C44 Br5 Br7 175.3(8) . 11_667
C6 C5 C4 116.9(6) . .
C6 C5 C7 121.9(6) . .
C4 C5 C7 121.2(6) . .
C44 Br6 Br13 169.0(8) . 12_547
C44 Br6 Br3 124.4(8) . 12_547
Br13 Br6 Br3 47.6(6) 12_547 12_547
C5 C6 C1 124.6(6) . .
C8 C7 C29 112.7(6) . .
C8 C7 C5 110.1(5) . .
C29 C7 C5 112.9(6) . .
C69 Br8 Br7 102(5) . .
C69 Br8 C64 58(4) . .
Br7 Br8 C64 87(3) . .
C69 Br8 C68 54(5) . .
Br7 Br8 C68 128(3) . .
C64 Br8 C68 40(3) . .
C9 C8 C13 116.8(6) . .
C9 C8 C7 122.0(6) . .
C13 C8 C7 121.2(6) . .
O7 C9 C8 120.5(7) . .
O7 C9 C10 119.2(7) . .
C8 C9 C10 120.3(7) . .
C11 C10 O8 122.2(7) . .
C11 C10 C9 120.2(7) . .
O8 C10 C9 117.6(8) . .
C12 C11 C10 122.1(7) . .
C12 C11 O9 129.2(9) . .
C10 C11 O9 108.6(8) . .
C12 C11 O10 113.8(8) . .
C10 C11 O10 124.1(8) . .
O9 C11 O10 15.7(9) . .
C11 C12 C13 117.8(7) . .
C11 C12 C14 121.1(6) . .
C13 C12 C14 121.0(6) . .
C12 C13 C8 122.7(7) . .
C12 C14 C15 110.3(5) . .
C12 C14 C53 114.3(7) . .
C15 C14 C53 111.8(7) . .
C20 C15 C16 117.3(7) . .
C20 C15 C14 122.4(6) . .
C16 C15 C14 120.3(7) . .
C17 C16 C15 121.7(8) . .
C17 C16 O11 119.0(7) . .
C15 C16 O11 119.3(8) . .
O13 C17 C16 133.5(11) . .
O13 C17 C18 107.1(11) . .
C16 C17 C18 119.3(7) . .
O13 C17 O12 22.0(10) . .
C16 C17 O12 112.0(9) . .
C18 C17 O12 128.7(9) . .
O14 C18 C19 130.1(10) . .
O14 C18 C17 108.0(8) . .
C19 C18 C17 121.9(8) . .
O14 C18 O15 17.7(7) . .
C19 C18 O15 112.4(9) . .
C17 C18 O15 125.7(8) . .
C18 C19 C20 116.3(8) . .
C18 C19 C21 122.5(7) . .
C20 C19 C21 121.3(6) . .
C15 C20 C19 123.5(6) . .
C37 C21 C19 114.3(6) . .
C37 C21 C22 111.3(6) . .
C19 C21 C22 110.6(6) . .
C27 C22 C23 116.2(6) . .
C27 C22 C21 121.6(6) . .
C23 C22 C21 122.2(6) . .
C24 C23 C22 121.9(7) . .
C24 C23 O16 117.1(6) . .
C22 C23 O16 121.0(7) . .
C23 C24 C25 121.0(7) . .
C23 C24 O17 121.5(7) . .
C25 C24 O17 117.5(7) . .
C26 C25 O18 122.3(6) . .
C26 C25 C24 120.0(6) . .
O18 C25 C24 117.7(6) . .
C25 C26 C27 117.2(6) . .
C25 C26 C28 121.4(6) . .
C27 C26 C28 121.4(6) . .
C22 C27 C26 123.6(6) . .
C1 C28 C26 110.2(5) . .
C1 C28 C45 114.0(6) . .
C26 C28 C45 110.6(6) . .
C30 C29 C7 113.5(6) . .
C31 C30 C29 113.7(6) . .
C30 C31 C32 115.0(6) . .
C31 C32 C33 112.1(6) . .
C32 C33 C34 114.6(7) . .
C35 C34 C33 111.0(7) . .
C36 C35 C34 112.8(8) . .
C35 C36 Br2 113.2(8) . .
C21 C37 C38 113.6(6) . .
C39 C38 C37 114.2(7) . .
C38 C39 C40 114.8(7) . .
C41 C40 C39 115.7(8) . .
C40 C41 C42 113.5(8) . .
C43 C42 C41 116.2(10) . .
C42 C43 C44 126.3(13) . .
C43 C44 Br5 130.0(17) . .
C43 C44 Br6 106.1(12) . .
Br5 C44 Br6 113.3(10) . .
C46 C45 C28 114.3(6) . .
C47 C46 C45 114.8(6) . .
C46 C47 C48 111.8(6) . .
C47 C48 C49 112.9(6) . .
C50 C49 C48 113.8(7) . .
C49 C50 C51 113.3(7) . .
C52 C51 C50 113.7(7) . .
C51 C52 Br1 113.2(6) . .
C55 C53 C14 108.8(13) . .
C55 C53 C54 19.7(12) . .
C14 C53 C54 111.8(13) . .
C56 C54 C65 51(2) . .
C56 C54 C53 111(2) . .
C65 C54 C53 120(3) . .
C53 C55 C57 109(2) . .
C54 C56 C58 110(3) . .
C59 C57 C55 106.3(19) . .
C65 C58 C60 144(3) . .
C65 C58 C56 50(3) . .
C60 C58 C56 105(2) . .
C61 C59 C57 119(2) . .
C58 C60 C70 118(3) . .
C59 C61 C62 111(2) . .
C68 C62 C61 122(3) . .
C64 C63 C70 134(10) . .
C64 C63 C66 15(5) . .
C70 C63 C66 147(7) . .
C64 C63 C69 56(8) . .
C70 C63 C69 99(6) . .
C66 C63 C69 56(4) . .
C64 C63 Br7 84(8) . .
C70 C63 Br7 124(7) . .
C66 C63 Br7 70(3) . .
C69 C63 Br7 68(5) . .
C66 C64 C63 146(10) . .
C66 C64 C69 87(8) . .
C63 C64 C69 91(10) . .
C66 C64 C68 129(8) . .
C63 C64 C68 83(9) . .
C69 C64 C68 80(5) . .
C66 C64 C67 52(5) . .
C63 C64 C67 162(10) . .
C69 C64 C67 92(6) . .
C68 C64 C67 80(4) . .
C66 C64 Br8 112(8) . .
C63 C64 Br8 46(8) . .
C69 C64 Br8 50(4) . .
C68 C64 Br8 96(5) . .
C67 C64 Br8 141(5) . .
C66 C64 Br7 80(6) . .
C63 C64 Br7 68(8) . .
C69 C64 Br7 70(4) . .
C68 C64 Br7 136(5) . .
C67 C64 Br7 130(5) . .
Br8 C64 Br7 41(2) . .
C66 C64 Br13 82(6) . .
C63 C64 Br13 130(9) . .
C69 C64 Br13 82(5) . .
C68 C64 Br13 48(3) . .
C67 C64 Br13 33(2) . .
Br8 C64 Br13 126(4) . .
Br7 C64 Br13 147(4) . .
C58 C65 C54 131(4) . .
C64 C66 C67 97(6) . .
C64 C66 C69 64(6) . .
C67 C66 C69 98(4) . .
C64 C66 C63 19(7) . .
C67 C66 C63 116(5) . .
C69 C66 C63 64(5) . .
C64 C66 Br7 78(6) . .
C67 C66 Br7 164(3) . .
C69 C66 Br7 67(4) . .
C63 C66 Br7 60(4) . .
C64 C66 Br13 77(6) . .
C67 C66 Br13 24(2) . .
C69 C66 Br13 78(3) . .
C63 C66 Br13 96(4) . .
Br7 C66 Br13 143.0(16) . .
C64 C66 Br3 127(6) . .
C67 C66 Br3 47(2) . .
C69 C66 Br3 81(4) . .
C63 C66 Br3 140(3) . .
Br7 C66 Br3 124.1(15) . .
Br13 C66 Br3 56.3(9) . .
C66 C67 Br13 134(4) . .
C66 C67 C64 31(3) . .
Br13 C67 C64 106(4) . .
C66 C67 Br3 103(3) . .
Br13 C67 Br3 90(2) . .
C64 C67 Br3 123(4) . .
C66 C67 C68 80(3) . .
Br13 C67 C68 56(2) . .
C64 C67 C68 50(3) . .
Br3 C67 C68 124(3) . .
C66 C67 C69 48(3) . .
Br13 C67 C69 90(3) . .
C64 C67 C69 43(3) . .
Br3 C67 C69 85(3) . .
C68 C67 C69 55(3) . .
C64 C68 Br13 89(4) . .
C64 C68 C62 105(4) . .
Br13 C68 C62 156(4) . .
C64 C68 C69 49(4) . .
Br13 C68 C69 88(4) . .
C62 C68 C69 116(4) . .
C64 C68 C67 50(3) . .
Br13 C68 C67 39.2(16) . .
C62 C68 C67 147(4) . .
C69 C68 C67 67(4) . .
C64 C68 Br8 44(3) . .
Br13 C68 Br8 119(3) . .
C62 C68 Br8 84(3) . .
C69 C68 Br8 34(3) . .
C67 C68 Br8 87(2) . .
Br8 C69 C64 72(6) . .
Br8 C69 C66 89(6) . .
C64 C69 C66 29(4) . .
Br8 C69 C63 43(5) . .
C64 C69 C63 34(4) . .
C66 C69 C63 60(5) . .
Br8 C69 C68 91(6) . .
C64 C69 C68 52(4) . .
C66 C69 C68 73(4) . .
C63 C69 C68 55(5) . .
Br8 C69 Br7 40(3) . .
C64 C69 Br7 69(5) . .
C66 C69 Br7 68(3) . .
C63 C69 Br7 60(5) . .
C68 C69 Br7 114(5) . .
Br8 C69 C67 117(7) . .
C64 C69 C67 45(4) . .
C66 C69 C67 34(2) . .
C63 C69 C67 78(6) . .
C68 C69 C67 57(3) . .
Br7 C69 C67 102(4) . .
Br8 C69 Br13 129(6) . .
C64 C69 Br13 63(4) . .
C66 C69 Br13 63(3) . .
C63 C69 Br13 86(6) . .
C68 C69 Br13 41(2) . .
Br7 C69 Br13 129(4) . .
C67 C69 Br13 30.1(16) . .
C60 C70 C63 105(5) . .
N2 C102 C101 142(7) . .
Br8 Br7 C63 38(3) . .
Br8 Br7 C64 52(3) . .
C63 Br7 C64 28(3) . .
Br8 Br7 C66 70(2) . .
C63 Br7 C66 49(3) . .
C64 Br7 C66 22(2) . .
Br8 Br7 C69 38(3) . .
C63 Br7 C69 52(4) . .
C64 Br7 C69 41(3) . .
C66 Br7 C69 46(3) . .
Br8 Br7 Br5 168(2) . 12_547
C63 Br7 Br5 146(3) . 12_547
C64 Br7 Br5 138(2) . 12_547
C66 Br7 Br5 121.5(13) . 12_547
C69 Br7 Br5 152(3) . 12_547
C67 Br13 C68 84(3) . .
C67 Br13 Br3 55.4(18) . .
C68 Br13 Br3 119.1(19) . .
C67 Br13 C64 41(2) . .
C68 Br13 C64 43(2) . .
Br3 Br13 C64 83(2) . .
C67 Br13 C66 22.9(19) . .
C68 Br13 C66 63.5(19) . .
Br3 Br13 C66 64.9(11) . .
C64 Br13 C66 20.3(19) . .
C67 Br13 Br6 113(2) . 11_667
C68 Br13 Br6 160(2) . 11_667
Br3 Br13 Br6 79.9(8) . 11_667
C64 Br13 Br6 154(2) . 11_667
C66 Br13 Br6 135.2(11) . 11_667
C67 Br13 C69 60(3) . .
C68 Br13 C69 50(3) . .
Br3 Br13 C69 69(2) . .
C64 Br13 C69 36(2) . .
C66 Br13 C69 40(2) . .
Br6 Br13 C69 146(2) 11_667 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C52 1.823(9) .
O1 C2 1.449(11) .
C1 C6 1.382(9) .
C1 C2 1.412(9) .
C1 C28 1.508(10) .
N300 C301 1.01(9) .
Br2 C36 1.829(11) .
O2 C2 1.24(2) .
N2 C102 1.394(14) .
C2 C3 1.362(10) .
Br3 C67 1.64(3) .
Br3 Br13 1.99(2) .
Br3 C66 2.17(3) .
Br3 Br6 2.66(2) 11_667
O3 C3 1.421(12) .
C3 C4 1.371(10) .
C3 O4 1.405(13) .
C4 O5 1.332(15) .
C4 C5 1.393(9) .
C4 O6 1.485(15) .
Br5 C44 1.56(2) .
Br5 Br7 2.35(2) 11_667
C5 C6 1.381(9) .
C5 C7 1.545(10) .
Br6 C44 1.79(2) .
Br6 Br13 2.141(16) 12_547
Br6 Br3 2.66(2) 12_547
O7 C9 1.383(9) .
C7 C8 1.523(9) .
C7 C29 1.528(9) .
Br8 C69 1.19(8) .
Br8 Br7 1.24(3) .
Br8 C64 1.49(7) .
Br8 C68 2.13(6) .
O8 C10 1.403(9) .
C8 C9 1.384(10) .
C8 C13 1.405(9) .
O9 C11 1.40(2) .
C9 C10 1.409(11) .
O10 C11 1.43(2) .
C10 C11 1.359(12) .
O11 C16 1.419(10) .
C11 C12 1.352(10) .
O12 C17 1.425(13) .
C12 C13 1.400(9) .
C12 C14 1.524(10) .
O13 C17 1.360(19) .
O14 C18 1.344(18) .
C14 C15 1.537(11) .
C14 C53 1.547(12) .
O15 C18 1.477(19) .
C15 C20 1.361(10) .
C15 C16 1.394(10) .
O16 C23 1.408(9) .
C16 C17 1.364(12) .
O17 C24 1.403(9) .
C17 C18 1.384(12) .
O18 C25 1.383(9) .
C18 C19 1.381(10) .
C19 C20 1.407(10) .
C19 C21 1.519(11) .
C21 C37 1.514(10) .
C21 C22 1.540(10) .
C22 C27 1.382(9) .
C22 C23 1.386(10) .
C23 C24 1.348(11) .
C24 C25 1.387(10) .
C25 C26 1.374(9) .
C26 C27 1.400(9) .
C26 C28 1.545(9) .
C28 C45 1.550(9) .
C29 C30 1.528(10) .
C30 C31 1.510(9) .
C31 C32 1.521(10) .
C32 C33 1.522(10) .
C33 C34 1.538(11) .
C34 C35 1.534(12) .
C35 C36 1.499(13) .
C37 C38 1.550(10) .
C38 C39 1.502(11) .
C39 C40 1.523(12) .
C40 C41 1.470(13) .
C41 C42 1.580(15) .
C42 C43 1.513(16) .
C43 C44 1.524(17) .
C45 C46 1.547(10) .
C46 C47 1.472(10) .
C47 C48 1.541(10) .
C48 C49 1.543(11) .
C49 C50 1.491(11) .
C50 C51 1.522(11) .
C51 C52 1.498(11) .
C53 C55 1.50(3) .
C53 C54 1.60(3) .
C54 C56 1.46(5) .
C54 C65 1.46(5) .
C55 C57 1.58(3) .
C56 C58 1.61(5) .
C57 C59 1.54(3) .
C58 C65 1.31(5) .
C58 C60 1.32(3) .
C59 C61 1.45(3) .
C60 C70 1.50(5) .
C61 C62 1.55(4) .
C62 C68 1.52(5) .
C63 C64 0.89(9) .
C63 C70 1.53(2) .
C63 C66 1.54(8) .
C63 C69 1.60(14) .
C63 Br7 1.76(10) .
C64 C66 0.72(7) .
C64 C69 1.32(9) .
C64 C68 1.38(6) .
C64 C67 1.39(6) .
C64 Br7 1.89(6) .
C64 Br13 2.02(6) .
C66 C67 1.10(4) .
C66 C69 1.47(9) .
C66 Br7 1.90(3) .
C66 Br13 2.05(3) .
C67 Br13 1.13(3) .
C67 C68 1.78(6) .
C67 C69 1.95(10) .
C68 Br13 1.49(4) .
C68 C69 1.73(9) .
C69 Br7 1.89(9) .
C69 Br13 2.25(9) .
C101 C102 1.55(2) .
Br7 Br5 2.35(2) 12_547
Br13 Br6 2.141(16) 11_667
