#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:20:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051947.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_7051947
loop_
_publ_author_name
'Clark, Thomas E.'
'Makha, Mohamed'
'Sobolev, Alexandre N.'
'Su, Dian'
'Rohrs, Henry'
'Gross, Michael L.'
'Atwood, Jerry L.'
'Raston, Colin L.'
_publ_section_title
;
 Self-organised nano-arrays of p-phosphonic acid functionalised higher
 order calixarenes
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1478
_journal_paper_doi               10.1039/b801256c
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C45 H35 Br5 O10, 3(C H2 Cl2), 2.25(H2 O)'
_chemical_formula_sum            'C48 H45.5 Br5 Cl6 O12.25'
_chemical_formula_weight         1430.59
_chemical_name_systematic
;
?
;
_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                90.0
_cell_angle_beta                 115.70(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   37.319(8)
_cell_length_b                   15.438(5)
_cell_length_c                   21.720(6)
_cell_measurement_reflns_used    992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      3.13
_cell_volume                     11276(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'Bruker SHELXTL, v. 5.1'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38911
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    3.906
_exptl_absorpt_correction_T_max  0.5089
_exptl_absorpt_correction_T_min  0.2455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker area detector absorption corrections'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             5668
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     651
_refine_ls_number_reflns         12406
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0608P)²+121.8194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                7523
_reflns_number_total             12406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801256c.txt
_cod_data_source_block           2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        11276(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7051947
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
O1 O 0.12547(14) 0.2889(3) 0.1455(2) 0.0381(11) Uani 1 1 d . . .
C11 C 0.15241(19) 0.2563(4) 0.2089(4) 0.0310(15) Uani 1 1 d . . .
C12 C 0.13724(19) 0.2142(4) 0.2488(4) 0.0312(15) Uani 1 1 d . . .
C13 C 0.1641(2) 0.1840(4) 0.3130(4) 0.0364(16) Uani 1 1 d . . .
H13 H 0.1547 0.1542 0.3414 0.044 Uiso 1 1 calc R . .
C14 C 0.2047(2) 0.1978(4) 0.3352(4) 0.0352(16) Uani 1 1 d . . .
C15 C 0.2190(2) 0.2420(4) 0.2954(3) 0.0322(15) Uani 1 1 d . . .
H15 H 0.2468 0.2515 0.3119 0.039 Uiso 1 1 calc R . .
C16 C 0.19287(19) 0.2729(4) 0.2308(3) 0.0298(14) Uani 1 1 d . . .
O17 O 0.1391(2) 0.1789(5) 0.0914(3) 0.080(2) Uani 1 1 d . . .
C17 C 0.1209(2) 0.2430(6) 0.0892(4) 0.052(2) Uani 1 1 d . . .
C18 C 0.0890(3) 0.2866(7) 0.0253(4) 0.063(2) Uani 1 1 d . . .
H181 H 0.0855 0.2534 -0.0154 0.094 Uiso 1 1 calc R . .
H182 H 0.0973 0.3457 0.0215 0.094 Uiso 1 1 calc R . .
H183 H 0.0637 0.2885 0.0291 0.094 Uiso 1 1 calc R . .
Br1 Br 0.24115(3) 0.15506(6) 0.42157(4) 0.0555(2) Uani 1 1 d . . .
C1 C 0.0931(2) 0.1981(5) 0.2236(4) 0.0395(17) Uani 1 1 d . . .
H11 H 0.0884 0.1348 0.2210 0.047 Uiso 1 1 calc R . .
H12 H 0.0790 0.2216 0.1767 0.047 Uiso 1 1 calc R . .
O2 O 0.09403(13) 0.3816(3) 0.2518(2) 0.0359(11) Uani 1 1 d . . .
C21 C 0.07320(19) 0.3262(4) 0.2769(3) 0.0329(15) Uani 1 1 d . . .
C22 C 0.05438(18) 0.3637(4) 0.3134(3) 0.0326(15) Uani 1 1 d . . .
C23 C 0.03715(19) 0.3070(5) 0.3439(3) 0.0363(16) Uani 1 1 d . . .
H23 H 0.0239 0.3295 0.3692 0.044 Uiso 1 1 calc R . .
C24 C 0.0396(2) 0.2191(5) 0.3367(4) 0.0388(17) Uani 1 1 d . . .
C25 C 0.05778(18) 0.1840(5) 0.2994(4) 0.0346(15) Uani 1 1 d . . .
H25 H 0.0587 0.1229 0.2949 0.041 Uiso 1 1 calc R . .
C26 C 0.07496(19) 0.2382(5) 0.2681(3) 0.0336(15) Uani 1 1 d . . .
O27 O 0.04059(19) 0.4119(5) 0.1545(3) 0.092(3) Uani 1 1 d . . .
C27 C 0.0754(2) 0.4209(5) 0.1912(4) 0.0464(19) Uani 1 1 d . . .
C28 C 0.1029(2) 0.4787(5) 0.1766(4) 0.0472(19) Uani 1 1 d . . .
H281 H 0.0883 0.5064 0.1320 0.071 Uiso 1 1 calc R . .
H282 H 0.1248 0.4444 0.1762 0.071 Uiso 1 1 calc R . .
H283 H 0.1135 0.5233 0.2121 0.071 Uiso 1 1 calc R . .
Br2 Br 0.01636(3) 0.14389(6) 0.37936(5) 0.0588(3) Uani 1 1 d . . .
C2 C 0.05130(18) 0.4599(5) 0.3198(4) 0.0356(16) Uani 1 1 d . . .
H21 H 0.0293 0.4719 0.3324 0.043 Uiso 1 1 calc R . .
H22 H 0.0442 0.4864 0.2744 0.043 Uiso 1 1 calc R . .
O3 O 0.08623(13) 0.6083(3) 0.2870(2) 0.0362(11) Uani 1 1 d . . .
C31 C 0.1037(2) 0.5787(4) 0.3555(3) 0.0333(15) Uani 1 1 d . . .
C32 C 0.1371(2) 0.6230(4) 0.4029(3) 0.0330(15) Uani 1 1 d . . .
C33 C 0.1552(2) 0.5915(4) 0.4687(3) 0.0341(15) Uani 1 1 d . . .
H33 H 0.1775 0.6205 0.5025 0.041 Uiso 1 1 calc R . .
C34 C 0.1403(2) 0.5159(5) 0.4852(4) 0.0377(16) Uani 1 1 d . . .
C35 C 0.1079(2) 0.4728(5) 0.4382(3) 0.0349(16) Uani 1 1 d . . .
H35 H 0.0985 0.4220 0.4511 0.042 Uiso 1 1 calc R . .
C36 C 0.08869(19) 0.5035(4) 0.3715(4) 0.0329(15) Uani 1 1 d . . .
O37 O 0.0478(2) 0.7002(5) 0.3122(3) 0.084(2) Uani 1 1 d . . .
C37 C 0.0575(2) 0.6692(6) 0.2701(4) 0.052(2) Uani 1 1 d . . .
C38 C 0.0405(3) 0.6893(7) 0.1957(5) 0.077(3) Uani 1 1 d . . .
H381 H 0.0198 0.7338 0.1845 0.116 Uiso 1 1 calc R . .
H382 H 0.0288 0.6367 0.1693 0.116 Uiso 1 1 calc R . .
H383 H 0.0616 0.7106 0.1843 0.116 Uiso 1 1 calc R . .
Br3 Br 0.16609(3) 0.47464(6) 0.57665(4) 0.0518(2) Uani 1 1 d . . .
C3 C 0.1527(2) 0.7047(4) 0.3847(4) 0.0379(16) Uani 1 1 d . . .
H31 H 0.1727 0.7313 0.4271 0.046 Uiso 1 1 calc R . .
H32 H 0.1304 0.7463 0.3636 0.046 Uiso 1 1 calc R . .
O4 O 0.22595(14) 0.6157(3) 0.4249(2) 0.0338(10) Uani 1 1 d . . .
C41 C 0.2081(2) 0.6473(4) 0.3574(3) 0.0316(14) Uani 1 1 d . . .
C42 C 0.1716(2) 0.6898(4) 0.3353(4) 0.0340(15) Uani 1 1 d . . .
C43 C 0.1536(2) 0.7159(4) 0.2688(4) 0.0368(16) Uani 1 1 d . . .
H43 H 0.1287 0.7449 0.2520 0.044 Uiso 1 1 calc R . .
C44 C 0.1715(2) 0.7003(5) 0.2254(4) 0.0393(17) Uani 1 1 d . . .
C45 C 0.2066(2) 0.6567(4) 0.2468(4) 0.0342(15) Uani 1 1 d . . .
H45 H 0.2176 0.6448 0.2156 0.041 Uiso 1 1 calc R . .
C46 C 0.22615(19) 0.6296(4) 0.3141(3) 0.0286(14) Uani 1 1 d . . .
O47 O 0.27304(15) 0.7189(3) 0.4562(2) 0.0438(12) Uani 1 1 d . . .
C47 C 0.2603(2) 0.6551(5) 0.4698(4) 0.0365(16) Uani 1 1 d . . .
C48 C 0.2778(3) 0.6047(6) 0.5347(4) 0.058(2) Uani 1 1 d . . .
H481 H 0.3023 0.6327 0.5668 0.088 Uiso 1 1 calc R . .
H482 H 0.2837 0.5457 0.5253 0.088 Uiso 1 1 calc R . .
H483 H 0.2588 0.6025 0.5548 0.088 Uiso 1 1 calc R . .
Br4 Br 0.14491(3) 0.74186(6) 0.13399(4) 0.0624(3) Uani 1 1 d . . .
C4 C 0.26626(19) 0.5838(4) 0.3406(3) 0.0317(15) Uani 1 1 d . . .
H41 H 0.2872 0.6278 0.3492 0.038 Uiso 1 1 calc R . .
H42 H 0.2716 0.5563 0.3849 0.038 Uiso 1 1 calc R . .
O5 O 0.20928(12) 0.4469(3) 0.2873(2) 0.0300(10) Uani 1 1 d . . .
C51 C 0.24116(17) 0.4486(4) 0.2686(3) 0.0263(13) Uani 1 1 d . . .
C52 C 0.24218(18) 0.3853(4) 0.2233(3) 0.0267(13) Uani 1 1 d . . .
C53 C 0.27418(19) 0.3881(4) 0.2062(3) 0.0295(14) Uani 1 1 d . . .
H53 H 0.2761 0.3460 0.1759 0.035 Uiso 1 1 calc R . .
C54 C 0.30287(18) 0.4509(4) 0.2325(3) 0.0295(14) Uani 1 1 d . . .
C55 C 0.30071(19) 0.5153(4) 0.2748(3) 0.0305(14) Uani 1 1 d . . .
H55 H 0.3206 0.5591 0.2912 0.037 Uiso 1 1 calc R . .
C56 C 0.26931(19) 0.5162(4) 0.2937(3) 0.0292(14) Uani 1 1 d . . .
O57 O 0.25162(15) 0.4063(3) 0.3943(2) 0.0420(12) Uani 1 1 d . . .
C57 C 0.2183(2) 0.4238(4) 0.3534(3) 0.0316(15) Uani 1 1 d . . .
C58 C 0.1822(2) 0.4217(5) 0.3663(4) 0.0410(17) Uani 1 1 d . . .
H581 H 0.1897 0.4052 0.4139 0.061 Uiso 1 1 calc R . .
H582 H 0.1632 0.3794 0.3358 0.061 Uiso 1 1 calc R . .
H583 H 0.1698 0.4792 0.3577 0.061 Uiso 1 1 calc R . .
Br5 Br 0.34696(2) 0.45040(5) 0.21083(4) 0.0429(2) Uani 1 1 d . . .
C5 C 0.20780(19) 0.3234(4) 0.1872(3) 0.0311(14) Uani 1 1 d . . .
H51 H 0.1852 0.3571 0.1536 0.037 Uiso 1 1 calc R . .
H52 H 0.2159 0.2814 0.1612 0.037 Uiso 1 1 calc R . .
C01 C 0.0500(4) 0.9061(8) 0.3428(7) 0.104(4) Uani 1 1 d . . .
H01A H 0.0344 0.9523 0.3516 0.124 Uiso 1 1 calc R . .
H01B H 0.0358 0.8505 0.3381 0.124 Uiso 1 1 calc R . .
Cl11 Cl 0.05402(11) 0.9291(3) 0.2661(2) 0.1287(14) Uani 1 1 d . . .
Cl12 Cl 0.09668(14) 0.8998(4) 0.4108(3) 0.1642(19) Uani 1 1 d . . .
C02 C 0.1736(4) 0.1785(5) 0.5054(7) 0.032(3) Uiso 0.50 1 d PD A 1
H02A H 0.1957 0.1722 0.4921 0.039 Uiso 0.50 1 calc PR A 1
H02B H 0.1853 0.1920 0.5549 0.039 Uiso 0.50 1 calc PR A 1
Cl21 Cl 0.14389(19) 0.2617(4) 0.4610(3) 0.0965(13) Uiso 0.50 1 d PD A 1
Cl22 Cl 0.14840(19) 0.0836(4) 0.4912(3) 0.0965(13) Uiso 0.50 1 d PD A 1
C03 C 0.0728(7) 0.0153(15) 0.0378(10) 0.101(8) Uiso 0.50 1 d PD B 1
H03A H 0.0664 -0.0342 0.0058 0.122 Uiso 0.50 1 calc PR B 1
H03B H 0.0968 0.0442 0.0392 0.122 Uiso 0.50 1 calc PR B 1
Cl31 Cl 0.0825(3) -0.0222(7) 0.1174(6) 0.168(3) Uiso 0.50 1 d PD B 1
Cl32 Cl 0.0340(3) 0.0869(7) 0.0088(6) 0.168(3) Uiso 0.50 1 d PD B 1
O1W O -0.0338(3) 0.5089(8) 0.0177(6) 0.059(3) Uiso 0.50 1 d P C 1
O2W O 0.0320(6) 0.6529(14) 0.0209(10) 0.080(6) Uiso 0.33 1 d P D 1
C04 C 0.1701(8) 0.1482(10) 0.5130(12) 0.033(6) Uiso 0.25 1 d PD E 2
H04A H 0.1848 0.1311 0.4864 0.039 Uiso 0.25 1 calc PR E 2
H04B H 0.1892 0.1773 0.5550 0.039 Uiso 0.25 1 calc PR E 2
Cl41 Cl 0.1331(4) 0.2255(8) 0.4639(6) 0.088(2) Uiso 0.25 1 d PD E 2
Cl42 Cl 0.1533(4) 0.0518(8) 0.5377(6) 0.088(2) Uiso 0.25 1 d PD E 2
C05 C 0.0499(12) -0.0692(18) 0.121(2) 0.077(12) Uiso 0.25 1 d PD F 2
H05A H 0.0757 -0.0983 0.1471 0.093 Uiso 0.25 1 calc PR F 2
H05B H 0.0379 -0.0596 0.1527 0.093 Uiso 0.25 1 calc PR F 2
Cl51 Cl 0.0599(8) 0.0249(18) 0.1005(13) 0.201(7) Uiso 0.25 1 d PD F 2
Cl52 Cl 0.0221(8) -0.1379(18) 0.0650(13) 0.201(7) Uiso 0.25 1 d PD F 2
O3W O -0.0248(3) 0.5437(7) 0.0362(5) 0.051(3) Uiso 0.50 1 d P G 2
O4W O 0.0373(3) 0.6113(6) 0.0210(5) 0.065(2) Uiso 0.67 1 d P H 2
C06 C 0.1251(8) 0.1729(5) 0.4640(13) 0.032(6) Uiso 0.25 1 d PD I 3
H06A H 0.0978 0.1739 0.4266 0.039 Uiso 0.25 1 calc PR I 3
H06B H 0.1223 0.1734 0.5073 0.039 Uiso 0.25 1 calc PR I 3
Cl61 Cl 0.1463(2) 0.2677(5) 0.4603(4) 0.0419(11) Uiso 0.25 1 d PD I 3
Cl62 Cl 0.1448(2) 0.0756(5) 0.4598(4) 0.0419(11) Uiso 0.25 1 d PD I 3
C07 C 0.0705(11) -0.0596(13) 0.0655(19) 0.063(9) Uiso 0.25 1 d PD J 3
H07A H 0.0651 -0.0762 0.0182 0.076 Uiso 0.25 1 calc PR J 3
H07B H 0.0996 -0.0651 0.0935 0.076 Uiso 0.25 1 calc PR J 3
Cl71 Cl 0.0584(7) 0.0452(14) 0.0648(11) 0.166(5) Uiso 0.25 1 d PD J 3
Cl72 Cl 0.0481(6) -0.1317(14) 0.0943(11) 0.166(5) Uiso 0.25 1 d PD J 3
O5W O 0.0000 0.5000 0.0000 0.130(9) Uiso 0.50 2 d SP K 3
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'
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
_geom_angle_publ_flag
C17 O1 C11 117.0(6) . . ?
C12 C11 C16 123.3(6) . . ?
C12 C11 O1 118.0(6) . . ?
C16 C11 O1 118.5(6) . . ?
C11 C12 C13 118.1(6) . . ?
C11 C12 C1 121.8(6) . . ?
C13 C12 C1 120.1(6) . . ?
C14 C13 C12 119.6(6) . . ?
C15 C14 C13 121.3(7) . . ?
C15 C14 Br1 119.0(5) . . ?
C13 C14 Br1 119.7(5) . . ?
C14 C15 C16 120.3(6) . . ?
C11 C16 C15 117.4(6) . . ?
C11 C16 C5 121.4(6) . . ?
C15 C16 C5 121.2(6) . . ?
O17 C17 O1 123.3(8) . . ?
O17 C17 C18 127.4(8) . . ?
O1 C17 C18 109.3(8) . . ?
C12 C1 C26 114.5(6) . . ?
C27 O2 C21 120.9(5) . . ?
C26 C21 C22 123.7(6) . . ?
C26 C21 O2 118.5(5) . . ?
C22 C21 O2 117.7(6) . . ?
C21 C22 C23 117.1(6) . . ?
C21 C22 C2 122.8(6) . . ?
C23 C22 C2 120.1(6) . . ?
C24 C23 C22 119.6(6) . . ?
C23 C24 C25 122.0(6) . . ?
C23 C24 Br2 118.6(5) . . ?
C25 C24 Br2 119.3(6) . . ?
C24 C25 C26 119.9(7) . . ?
C21 C26 C25 117.7(6) . . ?
C21 C26 C1 123.1(6) . . ?
C25 C26 C1 119.2(6) . . ?
O27 C27 O2 123.6(7) . . ?
O27 C27 C28 124.8(8) . . ?
O2 C27 C28 111.5(7) . . ?
C22 C2 C36 115.2(6) . . ?
C37 O3 C31 117.4(5) . . ?
C36 C31 C32 123.2(6) . . ?
C36 C31 O3 118.6(6) . . ?
C32 C31 O3 118.1(6) . . ?
C33 C32 C31 117.9(6) . . ?
C33 C32 C3 119.8(6) . . ?
C31 C32 C3 122.3(6) . . ?
C32 C33 C34 119.3(7) . . ?
C35 C34 C33 122.1(7) . . ?
C35 C34 Br3 120.0(5) . . ?
C33 C34 Br3 117.9(6) . . ?
C34 C35 C36 120.0(6) . . ?
C35 C36 C31 117.5(6) . . ?
C35 C36 C2 120.8(6) . . ?
C31 C36 C2 121.6(6) . . ?
O37 C37 O3 122.0(7) . . ?
O37 C37 C38 127.3(8) . . ?
O3 C37 C38 110.7(7) . . ?
C32 C3 C42 113.7(5) . . ?
C47 O4 C41 117.5(5) . . ?
C42 C41 C46 122.8(6) . . ?
C42 C41 O4 118.1(5) . . ?
C46 C41 O4 119.0(6) . . ?
C43 C42 C41 117.5(6) . . ?
C43 C42 C3 122.0(6) . . ?
C41 C42 C3 120.4(6) . . ?
C42 C43 C44 120.4(7) . . ?
C45 C44 C43 121.8(7) . . ?
C45 C44 Br4 120.8(5) . . ?
C43 C44 Br4 117.4(6) . . ?
C44 C45 C46 119.8(6) . . ?
C45 C46 C41 117.6(6) . . ?
C45 C46 C4 121.4(5) . . ?
C41 C46 C4 121.0(6) . . ?
O47 C47 O4 122.9(7) . . ?
O47 C47 C48 127.6(7) . . ?
O4 C47 C48 109.5(6) . . ?
C56 C4 C46 114.7(5) . . ?
C57 O5 C51 116.8(5) . . ?
C52 C51 C56 123.0(5) . . ?
C52 C51 O5 118.1(5) . . ?
C56 C51 O5 118.8(5) . . ?
C53 C52 C51 116.9(6) . . ?
C53 C52 C5 120.8(5) . . ?
C51 C52 C5 121.9(5) . . ?
C54 C53 C52 121.0(6) . . ?
C53 C54 C55 121.8(5) . . ?
C53 C54 Br5 119.9(4) . . ?
C55 C54 Br5 118.4(5) . . ?
C54 C55 C56 120.0(6) . . ?
C55 C56 C51 117.3(5) . . ?
C55 C56 C4 121.8(6) . . ?
C51 C56 C4 120.9(5) . . ?
O57 C57 O5 122.4(6) . . ?
O57 C57 C58 125.8(6) . . ?
O5 C57 C58 111.8(6) . . ?
C16 C5 C52 117.5(5) . . ?
Cl12 C01 Cl11 110.3(7) . . ?
Cl22 C02 Cl21 112.0(8) . . ?
Cl31 C03 Cl32 111.5(16) . . ?
Cl42 C04 Cl41 117.1(15) . . ?
Cl52 C05 Cl51 123(3) . . ?
Cl61 C06 Cl62 123.1(16) . . ?
Cl72 C07 Cl71 118(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.359(10) . ?
O1 C11 1.400(8) . ?
C11 C12 1.384(9) . ?
C11 C16 1.396(9) . ?
C12 C13 1.399(10) . ?
C12 C1 1.515(9) . ?
C13 C14 1.393(9) . ?
C14 C15 1.379(9) . ?
C14 Br1 1.896(7) . ?
C15 C16 1.401(9) . ?
C16 C5 1.506(8) . ?
O17 C17 1.191(10) . ?
C17 C18 1.537(12) . ?
C1 C26 1.531(9) . ?
O2 C27 1.338(9) . ?
O2 C21 1.414(7) . ?
C21 C26 1.377(10) . ?
C21 C22 1.393(9) . ?
C22 C23 1.409(9) . ?
C22 C2 1.501(10) . ?
C23 C24 1.373(10) . ?
C24 C25 1.374(9) . ?
C24 Br2 1.912(6) . ?
C25 C26 1.396(9) . ?
O27 C27 1.201(9) . ?
C27 C28 1.495(10) . ?
C2 C36 1.518(9) . ?
O3 C37 1.352(9) . ?
O3 C31 1.416(8) . ?
C31 C36 1.397(9) . ?
C31 C32 1.403(10) . ?
C32 C33 1.378(9) . ?
C32 C3 1.511(9) . ?
C33 C34 1.405(10) . ?
C34 C35 1.370(10) . ?
C34 Br3 1.902(7) . ?
C35 C36 1.391(10) . ?
O37 C37 1.218(9) . ?
C37 C38 1.492(12) . ?
C3 C42 1.537(8) . ?
O4 C47 1.370(8) . ?
O4 C41 1.407(8) . ?
C41 C42 1.397(9) . ?
C41 C46 1.401(8) . ?
C42 C43 1.363(10) . ?
C43 C44 1.393(9) . ?
C44 C45 1.362(10) . ?
C44 Br4 1.905(7) . ?
C45 C46 1.386(9) . ?
C46 C4 1.524(9) . ?
O47 C47 1.187(8) . ?
C47 C48 1.491(11) . ?
C4 C56 1.498(9) . ?
O5 C57 1.372(8) . ?
O5 C51 1.414(6) . ?
C51 C52 1.400(8) . ?
C51 C56 1.412(9) . ?
C52 C53 1.396(8) . ?
C52 C5 1.517(9) . ?
C53 C54 1.371(9) . ?
C54 C55 1.380(9) . ?
C54 Br5 1.898(6) . ?
C55 C56 1.398(8) . ?
O57 C57 1.205(8) . ?
C57 C58 1.491(9) . ?
C01 Cl12 1.731(14) . ?
C01 Cl11 1.772(13) . ?
C02 Cl22 1.696(10) . ?
C02 Cl21 1.698(10) . ?
C03 Cl31 1.706(17) . ?
C03 Cl32 1.711(17) . ?
C04 Cl42 1.784(17) . ?
C04 Cl41 1.785(17) . ?
C05 Cl52 1.61(3) . ?
C05 Cl51 1.61(3) . ?
C06 Cl61 1.683(14) . ?
C06 Cl62 1.691(14) . ?
C07 Cl72 1.67(2) . ?
C07 Cl71 1.68(2) . ?
