#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:04:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180464 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/33/7213332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213332
loop_
_publ_author_name
'Krebs, Frederik C.'
'Jørgensen, Mikkel'
_publ_section_title
;
 Calix[4]arene-5,17-dicarboxylic acids and their interactions with
 aliphatic amines. Part 2. A crystal engineering approach
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1935
_journal_paper_doi               10.1039/b002409k
_journal_year                    2000
_chemical_formula_sum            'C57 H66 Br2 Cl2 N2 O8'
_chemical_formula_weight         1137.84
_chemical_name_systematic
; 
11,23-dibromo-
 25,26,27,28-tetrapropoxycalix[4]arene-
 5,17-dicarboxylic acid
 bis-benzylamine salt
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.817(5)
_cell_length_b                   25.026(5)
_cell_length_c                   17.854(4)
_cell_measurement_temperature    120(2)
_cell_volume                     10924(4)
_computing_cell_refinement       'SAINT Siemens'
_computing_data_collection       'SMART Siemens'
_computing_data_reduction        'SAINT Siemens'
_computing_molecular_graphics    'SHELXTL (Sheldrick)'
_computing_publication_material  'XCIF (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'omega scan, frame data integration'
_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  0.0986
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45803
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0629P)²+80.3334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                6087
_reflns_number_total             11155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002409ksup1.cif
_cod_data_source_block           4(BzNH2)2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7213332
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.20698(3) 0.19378(3) 0.54955(4) 0.0522(2) Uani 1 1 d . . .
Br2 Br 0.29338(4) 0.03627(3) 0.46876(5) 0.0740(3) Uani 1 1 d . . .
Cl1 Cl 0.75827(12) 0.01593(12) 0.73071(18) 0.1109(10) Uani 1 1 d . . .
Cl2 Cl 0.7411(3) -0.0484(2) 0.8526(3) 0.253(3) Uani 1 1 d . . .
N1 N 0.08141(19) 0.33189(18) 0.6688(3) 0.0337(11) Uani 1 1 d . . .
H1A H 0.0472 0.3256 0.6461 0.051 Uiso 1 1 calc . . .
H1B H 0.0882 0.3668 0.6680 0.051 Uiso 1 1 calc . . .
H1C H 0.0858 0.3207 0.7168 0.051 Uiso 1 1 calc . . .
N2 N 0.5722(2) -0.08881(19) 0.8628(3) 0.0421(13) Uani 1 1 d . . .
H2A H 0.5448 -0.0666 0.8455 0.063 Uiso 1 1 calc . . .
H2B H 0.5589 -0.1213 0.8683 0.063 Uiso 1 1 calc . . .
H2C H 0.5953 -0.0901 0.8298 0.063 Uiso 1 1 calc . . .
O1 O 0.07894(18) 0.30260(16) 0.8146(2) 0.0423(11) Uani 1 1 d . . .
O2 O 0.02055(17) 0.30058(16) 0.8962(2) 0.0392(10) Uani 1 1 d . . .
O3 O 0.5314(2) -0.05914(16) 0.6293(2) 0.0440(11) Uani 1 1 d . . .
O4 O 0.60168(18) -0.05613(16) 0.7234(3) 0.0433(11) Uani 1 1 d . . .
O5 O 0.04965(16) 0.06722(15) 0.7015(2) 0.0337(9) Uani 1 1 d . . .
O6 O 0.07914(16) 0.05437(14) 0.8923(2) 0.0320(9) Uani 1 1 d . . .
O7 O 0.44695(18) 0.17920(16) 0.6738(2) 0.0400(10) Uani 1 1 d . . .
O8 O 0.56981(17) 0.19232(15) 0.6488(2) 0.0375(10) Uani 1 1 d . . .
C1 C 0.0115(2) 0.1029(2) 0.5527(3) 0.0331(14) Uani 1 1 d . . .
H1D H 0.0079 0.1130 0.4997 0.040 Uiso 1 1 calc . . .
H1E H 0.0037 0.0650 0.5550 0.040 Uiso 1 1 calc . . .
C2 C 0.0694(2) 0.1137(2) 0.5928(3) 0.0282(13) Uani 1 1 d . . .
C3 C 0.1065(3) 0.1433(2) 0.5590(3) 0.0345(14) Uani 1 1 d . . .
H3 H 0.0974 0.1533 0.5083 0.041 Uiso 1 1 calc . . .
C4 C 0.1559(2) 0.1574(2) 0.5999(3) 0.0338(14) Uani 1 1 d . . .
C5 C 0.1700(2) 0.1459(2) 0.6765(3) 0.0334(14) Uani 1 1 d . . .
H5 H 0.2032 0.1575 0.7039 0.040 Uiso 1 1 calc . . .
C6 C 0.1336(2) 0.1166(2) 0.7120(3) 0.0296(13) Uani 1 1 d . . .
C7 C 0.0855(2) 0.0983(2) 0.6683(3) 0.0299(13) Uani 1 1 d . . .
C8 C 0.1443(2) 0.1085(2) 0.7973(3) 0.0325(13) Uani 1 1 d . . .
H8A H 0.1437 0.0705 0.8082 0.039 Uiso 1 1 calc . . .
H8B H 0.1805 0.1219 0.8180 0.039 Uiso 1 1 calc . . .
C9 C 0.1026(2) 0.1365(2) 0.8358(3) 0.0288(13) Uani 1 1 d . . .
C10 C 0.0945(2) 0.1910(2) 0.8270(3) 0.0281(12) Uani 1 1 d . . .
H10 H 0.1154 0.2102 0.7977 0.034 Uiso 1 1 calc . . .
C11 C 0.0558(2) 0.2179(2) 0.8607(3) 0.0250(12) Uani 1 1 d . . .
C12 C 0.0226(2) 0.1887(2) 0.9007(3) 0.0274(12) Uani 1 1 d . . .
H12 H -0.0043 0.2062 0.9218 0.033 Uiso 1 1 calc . . .
C13 C 0.0286(2) 0.1343(2) 0.9098(3) 0.0274(12) Uani 1 1 d . . .
C14 C 0.0702(2) 0.1091(2) 0.8792(3) 0.0285(13) Uani 1 1 d . . .
C15 C 0.6466(3) 0.1427(2) 0.7699(4) 0.0392(15) Uani 1 1 d . . .
H15A H 0.6838 0.1333 0.7653 0.047 Uiso 1 1 calc . . .
H15B H 0.6419 0.1808 0.7608 0.047 Uiso 1 1 calc . . .
C16 C 0.3635(3) 0.1295(2) 0.6510(3) 0.0382(15) Uani 1 1 d . . .
C17 C 0.3284(3) 0.0968(3) 0.6029(4) 0.0436(16) Uani 1 1 d . . .
H17 H 0.2948 0.0873 0.6152 0.052 Uiso 1 1 calc . . .
C18 C 0.3433(3) 0.0783(3) 0.5360(4) 0.0466(17) Uani 1 1 d . . .
C19 C 0.3934(3) 0.0901(2) 0.5179(3) 0.0403(16) Uani 1 1 d . . .
H19 H 0.4033 0.0755 0.4744 0.048 Uiso 1 1 calc . . .
C20 C 0.4295(3) 0.1235(2) 0.5640(3) 0.0353(14) Uani 1 1 d . . .
C21 C 0.4122(3) 0.1450(2) 0.6289(3) 0.0342(14) Uani 1 1 d . . .
C22 C 0.4862(3) 0.1349(2) 0.5483(3) 0.0383(15) Uani 1 1 d . . .
H22A H 0.4924 0.1732 0.5498 0.046 Uiso 1 1 calc . . .
H22B H 0.4890 0.1224 0.4976 0.046 Uiso 1 1 calc . . .
C23 C 0.5299(2) 0.1078(2) 0.6060(3) 0.0315(13) Uani 1 1 d . . .
C24 C 0.5301(2) 0.0527(2) 0.6134(3) 0.0308(13) Uani 1 1 d . . .
H24 H 0.5043 0.0328 0.5810 0.037 Uiso 1 1 calc . . .
C25 C 0.5676(2) 0.0264(2) 0.6676(3) 0.0286(13) Uani 1 1 d . . .
C26 C 0.6051(2) 0.0565(2) 0.7166(3) 0.0312(13) Uani 1 1 d . . .
H26 H 0.6299 0.0392 0.7538 0.037 Uiso 1 1 calc . . .
C27 C 0.6065(2) 0.1119(2) 0.7115(3) 0.0328(14) Uani 1 1 d . . .
C28 C 0.5693(3) 0.1366(2) 0.6549(3) 0.0337(14) Uani 1 1 d . . .
C29 C 0.0508(2) 0.2778(2) 0.8565(3) 0.0323(14) Uani 1 1 d . . .
C30 C 0.5668(3) -0.0340(2) 0.6741(3) 0.0317(13) Uani 1 1 d . . .
C31 C 0.0671(3) 0.0125(2) 0.7151(3) 0.0373(14) Uani 1 1 d . . .
H31A H 0.0512 -0.0015 0.7570 0.045 Uiso 1 1 calc . . .
H31B H 0.1066 0.0119 0.7303 0.045 Uiso 1 1 calc . . .
C32 C 0.0516(3) -0.0231(3) 0.6474(4) 0.0461(17) Uani 1 1 d . . .
H32A H 0.0663 -0.0087 0.6047 0.055 Uiso 1 1 calc . . .
H32B H 0.0121 -0.0242 0.6335 0.055 Uiso 1 1 calc . . .
C33 C 0.0737(4) -0.0799(3) 0.6652(4) 0.064(2) Uani 1 1 d . . .
H33A H 0.0632 -0.1022 0.6214 0.095 Uiso 1 1 calc . . .
H33B H 0.0589 -0.0941 0.7073 0.095 Uiso 1 1 calc . . .
H33C H 0.1129 -0.0787 0.6779 0.095 Uiso 1 1 calc . . .
C34 C 0.1200(3) 0.0448(2) 0.9583(3) 0.0377(15) Uani 1 1 d . C .
H34A H 0.1093 0.0615 1.0025 0.045 Uiso 1 1 calc . . .
H34B H 0.1547 0.0601 0.9510 0.045 Uiso 1 1 calc . . .
C35 C 0.1261(3) -0.0142(2) 0.9706(4) 0.0457(17) Uani 1 1 d . . .
H35A H 0.1539 -0.0203 1.0150 0.055 Uiso 1 1 calc . A 1
H35B H 0.0919 -0.0281 0.9819 0.055 Uiso 1 1 calc . B 1
C36 C 0.1407(4) -0.0448(3) 0.9070(5) 0.048(3) Uani 0.795(17) 1 d P C 1
H36A H 0.1442 -0.0819 0.9205 0.072 Uiso 0.79 1 calc P C 1
H36B H 0.1748 -0.0319 0.8956 0.072 Uiso 0.79 1 calc P C 1
H36C H 0.1126 -0.0405 0.8631 0.072 Uiso 0.79 1 calc P C 1
C36U C 0.1737(18) -0.0226(16) 1.041(3) 0.088(19) Uani 0.205(17) 1 d P C 2
H36D H 0.1788 -0.0601 1.0514 0.132 Uiso 0.21 1 calc P C 2
H36E H 0.1641 -0.0053 1.0852 0.132 Uiso 0.21 1 calc P C 2
H36F H 0.2070 -0.0075 1.0303 0.132 Uiso 0.21 1 calc P C 2
C37 C 0.4261(4) 0.2347(4) 0.6760(5) 0.084(3) Uani 1 1 d . . .
H37A H 0.3876 0.2354 0.6536 0.101 Uiso 1 1 calc . . .
H37B H 0.4293 0.2461 0.7285 0.101 Uiso 1 1 calc . . .
C38 C 0.4540(4) 0.2700(4) 0.6376(6) 0.088(3) Uani 1 1 d . . .
H38A H 0.4450 0.2633 0.5834 0.106 Uiso 1 1 calc . . .
H38B H 0.4931 0.2647 0.6531 0.106 Uiso 1 1 calc . . .
C39 C 0.4389(3) 0.3283(3) 0.6546(4) 0.0556(19) Uani 1 1 d . . .
H39A H 0.4582 0.3524 0.6268 0.083 Uiso 1 1 calc . . .
H39B H 0.4490 0.3351 0.7080 0.083 Uiso 1 1 calc . . .
H39C H 0.4003 0.3333 0.6394 0.083 Uiso 1 1 calc . . .
C40 C 0.6040(3) 0.2119(2) 0.5977(3) 0.0404(16) Uani 1 1 d . . .
H40A H 0.5934 0.1956 0.5480 0.049 Uiso 1 1 calc . . .
H40B H 0.6419 0.2028 0.6166 0.049 Uiso 1 1 calc . . .
C41 C 0.5978(3) 0.2710(2) 0.5915(4) 0.0459(17) Uani 1 1 d . . .
H41A H 0.6037 0.2864 0.6420 0.055 Uiso 1 1 calc . . .
H41B H 0.5607 0.2795 0.5673 0.055 Uiso 1 1 calc . . .
C42 C 0.6375(3) 0.2956(3) 0.5462(4) 0.056(2) Uani 1 1 d . . .
H42A H 0.6317 0.3335 0.5427 0.083 Uiso 1 1 calc . . .
H42B H 0.6318 0.2805 0.4960 0.083 Uiso 1 1 calc . . .
H42C H 0.6743 0.2885 0.5710 0.083 Uiso 1 1 calc . . .
C43 C 0.1198(2) 0.3029(2) 0.6282(3) 0.0358(14) Uani 1 1 d . . .
H43A H 0.1150 0.3157 0.5762 0.043 Uiso 1 1 calc . . .
H43B H 0.1108 0.2652 0.6267 0.043 Uiso 1 1 calc . . .
C44 C 0.1787(2) 0.3097(2) 0.6643(3) 0.0316(13) Uani 1 1 d . . .
C45 C 0.1978(3) 0.2932(3) 0.7379(4) 0.0494(18) Uani 1 1 d . . .
H45 H 0.1733 0.2797 0.7673 0.059 Uiso 1 1 calc . . .
C46 C 0.2522(3) 0.2965(4) 0.7680(4) 0.072(3) Uani 1 1 d . . .
H46 H 0.2646 0.2848 0.8174 0.086 Uiso 1 1 calc . . .
C47 C 0.2892(3) 0.3171(4) 0.7254(5) 0.072(3) Uani 1 1 d . . .
H47 H 0.3259 0.3205 0.7467 0.087 Uiso 1 1 calc . . .
C48 C 0.2711(3) 0.3323(3) 0.6522(4) 0.058(2) Uani 1 1 d . . .
H48 H 0.2958 0.3450 0.6226 0.069 Uiso 1 1 calc . . .
C49 C 0.2159(3) 0.3289(3) 0.6215(4) 0.0460(16) Uani 1 1 d . . .
H49 H 0.2038 0.3398 0.5717 0.055 Uiso 1 1 calc . . .
C50 C 0.6011(3) -0.0696(3) 0.9366(4) 0.0487(18) Uani 1 1 d . . .
H50A H 0.5752 -0.0682 0.9716 0.058 Uiso 1 1 calc . . .
H50B H 0.6134 -0.0334 0.9301 0.058 Uiso 1 1 calc . . .
C51 C 0.6493(3) -0.1021(3) 0.9723(4) 0.0456(17) Uani 1 1 d . . .
C52 C 0.6738(3) -0.1413(4) 0.9349(5) 0.074(3) Uani 1 1 d . . .
H52 H 0.6602 -0.1482 0.8840 0.089 Uiso 1 1 calc . . .
C53 C 0.7178(4) -0.1701(4) 0.9710(6) 0.097(4) Uani 1 1 d . . .
H53 H 0.7328 -0.1969 0.9449 0.116 Uiso 1 1 calc . . .
C54 C 0.7398(3) -0.1596(4) 1.0452(5) 0.087(3) Uani 1 1 d . . .
H54 H 0.7710 -0.1775 1.0688 0.104 Uiso 1 1 calc . . .
C55 C 0.7150(3) -0.1224(3) 1.0839(4) 0.059(2) Uani 1 1 d . . .
H55 H 0.7288 -0.1157 1.1348 0.071 Uiso 1 1 calc . . .
C56 C 0.6700(3) -0.0948(3) 1.0482(4) 0.0447(16) Uani 1 1 d . . .
H56 H 0.6530 -0.0705 1.0760 0.054 Uiso 1 1 calc . . .
C57 C 0.7327(3) -0.0439(4) 0.7584(5) 0.079(3) Uani 1 1 d . . .
H57A H 0.6941 -0.0465 0.7373 0.095 Uiso 1 1 calc . . .
H57B H 0.7514 -0.0734 0.7386 0.095 Uiso 1 1 calc . . .
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'
Cl Cl 0.1484 0.1585 '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
C7 O5 C31 114.1(4) . .
C14 O6 C34 111.7(4) . .
C21 O7 C37 114.4(5) . .
C28 O8 C40 113.8(4) . .
C13 C1 C2 109.9(4) 2_556 .
C3 C2 C7 117.7(5) . .
C3 C2 C1 122.2(5) . .
C7 C2 C1 119.9(5) . .
C4 C3 C2 120.4(5) . .
C3 C4 C5 121.9(5) . .
C3 C4 Br1 118.8(5) . .
C5 C4 Br1 119.3(5) . .
C4 C5 C6 119.0(5) . .
C7 C6 C5 118.6(5) . .
C7 C6 C8 120.4(5) . .
C5 C6 C8 120.8(5) . .
C6 C7 O5 119.8(5) . .
C6 C7 C2 121.9(5) . .
O5 C7 C2 118.1(5) . .
C9 C8 C6 112.4(5) . .
C10 C9 C14 117.6(5) . .
C10 C9 C8 120.3(5) . .
C14 C9 C8 122.2(5) . .
C9 C10 C11 121.7(5) . .
C12 C11 C10 118.8(5) . .
C12 C11 C29 120.0(5) . .
C10 C11 C29 121.2(5) . .
C13 C12 C11 121.4(5) . .
C12 C13 C14 118.1(5) . .
C12 C13 C1 120.1(5) . 2_556
C14 C13 C1 121.7(5) . 2_556
C9 C14 C13 122.2(5) . .
C9 C14 O6 119.0(5) . .
C13 C14 O6 118.8(5) . .
C16 C15 C27 109.6(5) 2_656 .
C17 C16 C21 118.4(6) . .
C17 C16 C15 121.5(6) . 2_656
C21 C16 C15 119.7(6) . 2_656
C16 C17 C18 120.0(6) . .
C19 C18 C17 121.2(6) . .
C19 C18 Br2 119.5(5) . .
C17 C18 Br2 119.4(6) . .
C18 C19 C20 120.7(6) . .
C19 C20 C21 117.3(6) . .
C19 C20 C22 122.2(5) . .
C21 C20 C22 120.4(6) . .
O7 C21 C16 119.9(5) . .
O7 C21 C20 117.9(6) . .
C16 C21 C20 121.9(6) . .
C20 C22 C23 111.6(5) . .
C24 C23 C28 117.7(5) . .
C24 C23 C22 119.9(5) . .
C28 C23 C22 122.4(5) . .
C23 C24 C25 121.9(5) . .
C26 C25 C24 118.7(5) . .
C26 C25 C30 120.6(5) . .
C24 C25 C30 120.7(5) . .
C25 C26 C27 121.5(6) . .
C26 C27 C28 118.0(6) . .
C26 C27 C15 118.8(5) . .
C28 C27 C15 123.1(5) . .
C27 C28 C23 122.1(5) . .
C27 C28 O8 119.1(5) . .
C23 C28 O8 118.7(5) . .
O2 C29 O1 123.7(5) . .
O2 C29 C11 118.4(5) . .
O1 C29 C11 117.8(5) . .
O4 C30 O3 123.4(5) . .
O4 C30 C25 118.6(6) . .
O3 C30 C25 118.0(5) . .
O5 C31 C32 113.6(5) . .
C31 C32 C33 110.5(5) . .
O6 C34 C35 108.9(5) . .
C36 C35 C34 115.6(6) . .
C36 C35 C36U 107(2) . .
C34 C35 C36U 106.8(15) . .
C38 C37 O7 112.2(8) . .
C37 C38 C39 110.2(8) . .
O8 C40 C41 108.7(5) . .
C40 C41 C42 112.1(6) . .
N1 C43 C44 113.3(5) . .
C49 C44 C45 118.6(6) . .
C49 C44 C43 119.6(5) . .
C45 C44 C43 121.5(5) . .
C46 C45 C44 120.6(6) . .
C45 C46 C47 120.6(7) . .
C48 C47 C46 119.4(7) . .
C47 C48 C49 120.1(7) . .
C44 C49 C48 120.7(6) . .
N2 C50 C51 115.9(5) . .
C56 C51 C52 116.6(7) . .
C56 C51 C50 118.9(6) . .
C52 C51 C50 124.5(6) . .
C53 C52 C51 121.7(7) . .
C54 C53 C52 120.5(8) . .
C53 C54 C55 118.6(8) . .
C54 C55 C56 120.6(7) . .
C51 C56 C55 121.8(6) . .
Cl2 C57 Cl1 111.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.907(6) .
Br2 C18 1.891(7) .
Cl1 C57 1.731(10) .
Cl2 C57 1.662(10) .
N1 C43 1.482(7) .
N2 C50 1.468(8) .
O1 C29 1.268(7) .
O2 C29 1.254(7) .
O3 C30 1.253(7) .
O4 C30 1.253(7) .
O5 C7 1.388(6) .
O5 C31 1.443(7) .
O6 C14 1.401(6) .
O6 C34 1.438(7) .
O7 C21 1.370(7) .
O7 C37 1.486(11) .
O8 C28 1.399(7) .
O8 C40 1.435(6) .
C1 C13 1.512(8) 2_556
C1 C2 1.515(8) .
C2 C3 1.395(8) .
C2 C7 1.392(8) .
C3 C4 1.361(8) .
C4 C5 1.382(8) .
C5 C6 1.397(8) .
C6 C7 1.388(8) .
C6 C8 1.513(8) .
C8 C9 1.510(7) .
C9 C10 1.385(8) .
C9 C14 1.389(8) .
C10 C11 1.390(7) .
C11 C12 1.389(7) .
C11 C29 1.505(8) .
C12 C13 1.376(8) .
C13 C14 1.399(7) .
C13 C1 1.512(8) 2_556
C15 C16 1.511(8) 2_656
C15 C27 1.521(8) .
C16 C17 1.382(9) .
C16 C21 1.390(8) .
C16 C15 1.511(8) 2_656
C17 C18 1.387(9) .
C18 C19 1.369(9) .
C19 C20 1.388(9) .
C20 C21 1.411(8) .
C20 C22 1.506(9) .
C22 C23 1.522(8) .
C23 C24 1.385(8) .
C23 C28 1.394(8) .
C24 C25 1.390(8) .
C25 C26 1.385(8) .
C25 C30 1.516(8) .
C26 C27 1.389(8) .
C27 C28 1.392(8) .
C31 C32 1.498(9) .
C32 C33 1.537(10) .
C34 C35 1.497(8) .
C35 C36 1.466(11) .
C35 C36U 1.59(3) .
C37 C38 1.376(12) .
C38 C39 1.549(12) .
C40 C41 1.489(9) .
C41 C42 1.511(9) .
C43 C44 1.503(8) .
C44 C49 1.381(8) .
C44 C45 1.381(8) .
C45 C46 1.369(10) .
C46 C47 1.387(11) .
C47 C48 1.362(11) .
C48 C49 1.388(10) .
C50 C51 1.495(10) .
C51 C56 1.376(9) .
C51 C52 1.384(10) .
C52 C53 1.373(12) .
C53 C54 1.368(12) .
C54 C55 1.368(10) .
C55 C56 1.375(10) .
