#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:25:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179663 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/16/4511633.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_4511633
loop_
_publ_author_name
'Fowler, Drew A.'
'Pfeiffer, Constance R.'
'Teat, Simon J.'
'Baker, Gary A.'
'Atwood, Jerry L.'
_publ_section_title
;
 Solvent-Modulated Formation of “Pac-man” and Capsular
 Host--Guest Bilayers from a Dicationic Ionic Liquid
 andC-Butylpyrogallol[4]arene
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4199
_journal_paper_doi               10.1021/cg500793z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C99 H144 Br2 N4 O31'
_chemical_formula_weight         2045.99
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 108.483(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.5094(15)
_cell_length_b                   12.9169(4)
_cell_length_c                   17.9977(6)
_cell_measurement_reflns_used    8284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.34
_cell_volume                     9813.6(6)
_computing_cell_refinement       'Bruker SAINT v8.27b'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.27b'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXT 2012 (beta)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω/θ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37237
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.135
_diffrn_reflns_theta_max         24.135
_diffrn_reflns_theta_min         1.798
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       plate
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1499P)²+52.0009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4768
_reflns_number_total             6021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg500793z_si_001.cif
_cod_data_source_block           19dfmj12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511632--4511634.cif.
;
_cod_database_code               4511633
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.02003(5) 0.00810(18) 0.14071(19) 0.1168(8) Uani 0.5 1 d . . P A 1
O1 O 0.06137(9) 0.6403(3) 0.1777(2) 0.0492(10) Uani 1 1 d . . . . .
H1 H 0.0420 0.6476 0.1714 0.059 Uiso 1 1 calc R U . . .
C1 C 0.11860(11) 0.5252(4) 0.3491(3) 0.0349(12) Uani 1 1 d . . . . .
H13 H 0.1371 0.4833 0.3615 0.042 Uiso 1 1 calc R U . . .
Br2 Br -0.00092(8) 0.3915(5) -0.0112(3) 0.162(2) Uani 0.3 1 d . U P . .
O2 O 0.03770(9) 0.7012(3) 0.2931(2) 0.0536(10) Uani 1 1 d . . . . .
H2 H 0.0420 0.7629 0.2858 0.064 Uiso 1 1 calc R U . . .
C2 C 0.10420(11) 0.5533(4) 0.2715(3) 0.0350(12) Uani 1 1 d . . . . .
O3 O 0.06595(9) 0.6407(3) 0.4455(2) 0.0500(10) Uani 1 1 d . . . . .
H3 H 0.0679 0.7047 0.4539 0.060 Uiso 1 1 calc R U . . .
C3 C 0.07706(12) 0.6125(4) 0.2547(3) 0.0404(13) Uani 1 1 d . . . . .
O4 O 0.06543(7) 0.4412(3) 0.50222(19) 0.0394(9) Uani 1 1 d . . . . .
H4 H 0.0705 0.5014 0.4934 0.047 Uiso 1 1 d . U . . .
C4 C 0.06476(11) 0.6431(4) 0.3125(3) 0.0402(13) Uani 1 1 d . . . . .
O5 O 0.05616(8) 0.2382(3) 0.5216(2) 0.0450(9) Uani 1 1 d . . . . .
H5 H 0.0450 0.2897 0.5242 0.054 Uiso 1 1 calc R U . . .
C5 C 0.07975(11) 0.6141(4) 0.3897(3) 0.0380(12) Uani 1 1 d . . . . .
O6 O 0.10193(9) 0.0981(3) 0.5352(2) 0.0522(10) Uani 1 1 d . . . . .
H6 H 0.0831 0.0935 0.5353 0.063 Uiso 1 1 calc R U . . .
C6 C 0.10732(11) 0.5551(4) 0.4093(3) 0.0352(12) Uani 1 1 d . . . . .
O7 O 0.13468(9) -0.0546(3) 0.4924(2) 0.0528(10) Uani 1 1 d . . . . .
H7 H 0.1221 -0.1041 0.4753 0.063 Uiso 1 1 calc R U . . .
C7 C 0.12466(11) 0.5237(4) 0.4932(3) 0.0364(12) Uani 1 1 d . . . . .
H16 H 0.1146 0.5627 0.5272 0.044 Uiso 1 1 calc R U . . .
O8 O 0.11950(10) -0.1520(3) 0.3528(2) 0.0567(11) Uani 1 1 d . . . . .
H8 H 0.1069 -0.1599 0.3072 0.068 Uiso 1 1 calc R U . . .
C8 C 0.14251(11) 0.3345(4) 0.5088(3) 0.0352(12) Uani 1 1 d . . . . .
H17 H 0.1624 0.3563 0.5051 0.042 Uiso 1 1 calc R U . . .
O9 O 0.13022(13) -0.0601(4) 0.2255(3) 0.0783(15) Uani 1 1 d . . . . .
H9 H 0.1218 -0.0189 0.1887 0.094 Uiso 1 1 calc R U . . .
C9 C 0.11943(11) 0.4097(4) 0.5046(3) 0.0325(11) Uani 1 1 d . . . . .
O10 O 0.09267(11) 0.0937(3) 0.1392(3) 0.0682(13) Uani 1 1 d . . . . .
H10 H 0.0729 0.0881 0.1193 0.082 Uiso 1 1 calc R U . . .
C10 C 0.09030(11) 0.3753(4) 0.5083(3) 0.0366(12) Uani 1 1 d . . . . .
O11 O 0.04535(10) 0.2344(3) 0.0986(2) 0.0638(12) Uani 1 1 d . . . . .
H11 H 0.0411 0.2418 0.0500 0.096 Uiso 1 1 calc R U . . .
C11 C 0.08502(11) 0.2714(4) 0.5185(3) 0.0395(13) Uani 1 1 d . . . . .
O12 O 0.05583(8) 0.4353(3) 0.1292(2) 0.0464(10) Uani 1 1 d . . . . .
H12 H 0.0438 0.4181 0.0846 0.056 Uiso 1 1 calc R U . . .
C12 C 0.10863(12) 0.1988(4) 0.5240(3) 0.0399(13) Uani 1 1 d . . . . .
C13 C 0.13790(11) 0.2298(4) 0.5181(3) 0.0367(12) Uani 1 1 d . . . . .
C14 C 0.16268(11) 0.1482(4) 0.5188(3) 0.0396(12) Uani 1 1 d . . . . .
H14 H 0.1618 0.0956 0.5589 0.048 Uiso 1 1 calc R U . . .
C15 C 0.15871(12) 0.1388(4) 0.3754(3) 0.0443(14) Uani 1 1 d . . . . .
H15 H 0.1674 0.2067 0.3809 0.053 Uiso 1 1 calc R U . . .
C16 C 0.15407(11) 0.0919(4) 0.4409(3) 0.0403(13) Uani 1 1 d . . . . .
C17 C 0.14078(12) -0.0059(4) 0.4311(3) 0.0450(14) Uani 1 1 d . . . . .
C18 C 0.13275(13) -0.0562(4) 0.3595(3) 0.0483(15) Uani 1 1 d . . . . .
C19 C 0.13802(14) -0.0082(5) 0.2955(3) 0.0538(16) Uani 1 1 d . . . . .
C20 C 0.15123(14) 0.0910(4) 0.3026(3) 0.0491(14) Uani 1 1 d . . . . .
C21 C 0.15679(17) 0.1468(5) 0.2338(4) 0.0612(17) Uani 0.5 1 d . . P B 1
H21 H 0.1533 0.0930 0.1919 0.073 Uiso 0.5 1 calc R U P B 1
C22 C 0.13586(13) 0.3317(4) 0.2153(3) 0.0420(13) Uani 1 1 d . . . . .
H22 H 0.1567 0.3542 0.2437 0.050 Uiso 1 1 calc R U . . .
C23 C 0.13077(14) 0.2270(4) 0.2007(3) 0.0466(14) Uani 1 1 d . . . . .
C24 C 0.10035(15) 0.1951(4) 0.1587(3) 0.0511(15) Uani 1 1 d . . . . .
C25 C 0.07576(14) 0.2661(4) 0.1356(3) 0.0480(14) Uani 1 1 d . . . . .
C26 C 0.08165(13) 0.3706(4) 0.1511(3) 0.0416(13) Uani 1 1 d . . . . .
C27 C 0.11214(11) 0.4057(4) 0.1905(3) 0.0358(12) Uani 1 1 d . . . . .
C28 C 0.11764(12) 0.5201(4) 0.2077(3) 0.0388(12) Uani 0.5 1 d . . P C 1
H28 H 0.1052 0.5575 0.1590 0.047 Uiso 0.5 1 calc R U P C 1
C29 C 0.15924(11) 0.5568(4) 0.5176(3) 0.0369(12) Uani 1 1 d . . . . .
H29A H 0.1695 0.5225 0.4828 0.044 Uiso 1 1 calc R U . . .
H29B H 0.1699 0.5322 0.5716 0.044 Uiso 1 1 calc R U . . .
C30 C 0.16419(12) 0.6732(4) 0.5147(3) 0.0434(13) Uani 1 1 d . . . . .
H30A H 0.1536 0.6983 0.4608 0.052 Uiso 1 1 calc R U . . .
H30B H 0.1541 0.7080 0.5499 0.052 Uiso 1 1 calc R U . . .
C31 C 0.19907(14) 0.7028(5) 0.5392(4) 0.0550(15) Uani 1 1 d . . . . .
H31A H 0.2092 0.6819 0.5944 0.066 Uiso 1 1 calc R U . . .
H31B H 0.2094 0.6633 0.5068 0.066 Uiso 1 1 calc R U . . .
C32 C 0.20506(16) 0.8166(5) 0.5316(5) 0.0712(19) Uani 1 1 d . . . . .
H32A H 0.1965 0.8372 0.4765 0.107 Uiso 1 1 calc R U . . .
H32B H 0.2279 0.8299 0.5505 0.107 Uiso 1 1 calc R U . . .
H32C H 0.1947 0.8566 0.5628 0.107 Uiso 1 1 calc R U . . .
C33 C 0.19650(12) 0.1897(4) 0.5442(3) 0.0455(13) Uani 1 1 d . . . . .
H33A H 0.1981 0.2440 0.5067 0.055 Uiso 1 1 calc R U . . .
H33B H 0.2011 0.2225 0.5963 0.055 Uiso 1 1 calc R U . . .
C34 C 0.22150(13) 0.1073(5) 0.5485(4) 0.0525(15) Uani 1 1 d . . . . .
H34A H 0.2179 0.0480 0.5795 0.063 Uiso 1 1 calc R U . . .
H34B H 0.2190 0.0821 0.4950 0.063 Uiso 1 1 calc R U . . .
C35 C 0.25487(13) 0.1466(5) 0.5851(4) 0.0515(15) Uani 1 1 d . . . . .
H35A H 0.2586 0.1602 0.6414 0.062 Uiso 1 1 calc R U . . .
H35B H 0.2573 0.2129 0.5600 0.062 Uiso 1 1 calc R U . . .
C36 C 0.27947(14) 0.0705(5) 0.5765(4) 0.0681(19) Uani 1 1 d . . . . .
H36A H 0.2779 0.0060 0.6037 0.102 Uiso 1 1 calc R U . . .
H36B H 0.3007 0.1002 0.5994 0.102 Uiso 1 1 calc R U . . .
H36C H 0.2757 0.0561 0.5208 0.102 Uiso 1 1 calc R U . . .
C37 C 0.1894(2) 0.1813(7) 0.2488(5) 0.096(3) Uani 0.5 1 d D . P B 1
H37A H 0.1973 0.2208 0.2983 0.116 Uiso 0.5 1 calc R U P B 1
H37B H 0.1917 0.2240 0.2051 0.116 Uiso 0.5 1 calc R U P B 1
C39 C 0.2415(3) 0.1053(10) 0.2733(9) 0.063(3) Uani 0.5 1 d D . P B 1
H39A H 0.2448 0.1361 0.2260 0.075 Uiso 0.5 1 calc R U P B 1
H39B H 0.2467 0.1588 0.3149 0.075 Uiso 0.5 1 calc R U P B 1
C40 C 0.2636(4) 0.0147(12) 0.3001(15) 0.101(9) Uani 0.5 1 d D U P B 1
H40A H 0.2627 -0.0099 0.3508 0.151 Uiso 0.5 1 calc R U P B 1
H40B H 0.2853 0.0363 0.3054 0.151 Uiso 0.5 1 calc R U P B 1
H40C H 0.2573 -0.0412 0.2615 0.151 Uiso 0.5 1 calc R U P B 1
C41 C 0.15190(13) 0.5563(5) 0.2264(3) 0.0473(14) Uani 0.5 1 d . . P C 1
H41A H 0.1647 0.5272 0.2775 0.057 Uiso 0.5 1 calc R U P C 1
H41B H 0.1606 0.5296 0.1859 0.057 Uiso 0.5 1 calc R U P C 1
C42 C 0.15470(18) 0.6730(5) 0.2295(4) 0.070(2) Uani 0.5 1 d . . P C 1
H42A H 0.1416 0.7012 0.1783 0.084 Uiso 0.5 1 calc R U P C 1
H42B H 0.1456 0.6988 0.2696 0.084 Uiso 0.5 1 calc R U P C 1
C43 C 0.1876(3) 0.7155(9) 0.2478(6) 0.125(4) Uani 0.5 1 d . . P C 1
H43A H 0.2012 0.6624 0.2821 0.150 Uiso 0.5 1 calc R U P C 1
H43B H 0.1921 0.7108 0.1974 0.150 Uiso 0.5 1 calc R U P C 1
C44 C 0.2002(4) 0.8024(15) 0.2775(14) 0.109(7) Uani 0.5 1 d . . P C 1
H44A H 0.2227 0.8024 0.2821 0.163 Uiso 0.5 1 calc R U P C 1
H44B H 0.1979 0.8113 0.3295 0.163 Uiso 0.5 1 calc R U P C 1
H44C H 0.1895 0.8595 0.2434 0.163 Uiso 0.5 1 calc R U P C 1
Br1A Br 0.02096(14) -0.0275(4) 0.0839(3) 0.1085(17) Uani 0.2 1 d . . P D 2
C44A C 0.2018(4) 0.7229(13) 0.3280(9) 0.088(5) Uani 0.5 1 d . . P C 2
H44D H 0.2024 0.6543 0.3517 0.132 Uiso 0.5 1 calc R U P C 2
H44E H 0.1895 0.7703 0.3498 0.132 Uiso 0.5 1 calc R U P C 2
H44F H 0.2234 0.7493 0.3392 0.132 Uiso 0.5 1 calc R U P C 2
N1I N 0.05496(15) 0.1669(5) 0.3307(4) 0.0813(19) Uani 1 1 d . . . . .
C1I C 0.02925(14) 0.2155(6) 0.3351(4) 0.0612(17) Uani 1 1 d . . . . .
H1I H 0.0114 0.1837 0.3435 0.073 Uiso 1 1 calc R U . . .
N2I N 0.03281(11) 0.3145(4) 0.3258(3) 0.0520(13) Uani 1 1 d . . . . .
C2I C 0.07547(17) 0.2392(9) 0.3212(4) 0.084(3) Uani 1 1 d . . . . .
H2I H 0.0960 0.2262 0.3179 0.100 Uiso 1 1 calc R U . . .
C3I C 0.06183(16) 0.3316(8) 0.3174(4) 0.073(2) Uani 1 1 d . . . . .
H3I H 0.0706 0.3965 0.3103 0.087 Uiso 1 1 calc R U . . .
C4I C 0.0595(3) 0.0545(9) 0.3365(7) 0.158(6) Uani 1 1 d . . . . .
H4I1 H 0.0389 0.0200 0.3160 0.237 Uiso 1 1 calc R U . . .
H4I2 H 0.0694 0.0351 0.3914 0.237 Uiso 1 1 calc R U . . .
H4I3 H 0.0731 0.0333 0.3058 0.237 Uiso 1 1 calc R U . . .
C5I C 0.00931(16) 0.3925(6) 0.3249(4) 0.0686(19) Uani 1 1 d . . . . .
H5I1 H 0.0179 0.4397 0.3700 0.082 Uiso 1 1 calc R U . . .
H5I2 H -0.0097 0.3584 0.3307 0.082 Uiso 1 1 calc R U . . .
C6I C 0.0000 0.4548(9) 0.2500 0.089(3) Uani 1 2 d S T P . .
H6I1 H -0.0180 0.5001 0.2495 0.107 Uiso 0.5 1 calc R U P . .
H6I2 H 0.0180 0.5001 0.2505 0.107 Uiso 0.5 1 calc R U P . .
O1W O 0.0799(2) -0.1520(6) 0.1922(6) 0.064(2) Uani 0.5 1 d . . P E 1
O2W O 0.0525(3) -0.1288(6) 0.1774(6) 0.087(3) Uani 0.5 1 d . . P F 3
O3W O 0.0450(2) 0.0015(8) -0.0038(6) 0.085(3) Uani 0.5 1 d . . P G 1
O4W O 0.07755(17) 0.1559(5) -0.0379(4) 0.113(2) Uani 1 1 d . . . . .
O5W O -0.00196(12) 0.2511(5) -0.1287(4) 0.117(2) Uani 1 1 d . . . . .
C39A C 0.2200(5) 0.0245(14) 0.2424(9) 0.097(6) Uani 0.5 1 d D U P B 2
H39C H 0.2196 0.0468 0.1895 0.117 Uiso 0.5 1 calc R U P B 2
H39D H 0.2008 -0.0177 0.2375 0.117 Uiso 0.5 1 calc R U P B 2
C38A C 0.2211(4) 0.1158(13) 0.2937(10) 0.078(5) Uani 0.5 1 d D . P B 2
H38A H 0.2404 0.1575 0.2996 0.094 Uiso 0.5 1 calc R U P B 2
H38B H 0.2209 0.0939 0.3463 0.094 Uiso 0.5 1 calc R U P B 2
C38 C 0.2070(3) 0.0741(13) 0.2545(11) 0.065(5) Uani 0.5 1 d D . P B 1
H38C H 0.2038 0.0305 0.2966 0.078 Uiso 0.5 1 calc R U P B 1
H38D H 0.1994 0.0359 0.2043 0.078 Uiso 0.5 1 calc R U P B 1
C40A C 0.2506(5) -0.0387(17) 0.2836(12) 0.101(7) Uani 0.5 1 d D U P B 2
H40D H 0.2499 -0.0640 0.3343 0.152 Uiso 0.5 1 calc R U P B 2
H40E H 0.2692 0.0060 0.2917 0.152 Uiso 0.5 1 calc R U P B 2
H40F H 0.2521 -0.0976 0.2505 0.152 Uiso 0.5 1 calc R U P B 2
C21A C 0.15679(17) 0.1468(5) 0.2338(4) 0.0612(17) Uani 0.5 1 d . . P B 2
H21A H 0.1533 0.0930 0.1919 0.073 Uiso 0.5 1 calc R U P B 2
C37A C 0.1894(2) 0.1813(7) 0.2488(5) 0.096(3) Uani 0.5 1 d . . P B 2
H37C H 0.1913 0.2474 0.2777 0.116 Uiso 0.5 1 calc R U P B 2
H37D H 0.1913 0.1991 0.1969 0.116 Uiso 0.5 1 calc R U P B 2
C28A C 0.11764(12) 0.5201(4) 0.2077(3) 0.0388(12) Uani 0.5 1 d . . P C 2
H28A H 0.1052 0.5575 0.1590 0.047 Uiso 0.5 1 calc R U P C 2
C41A C 0.15190(13) 0.5563(5) 0.2264(3) 0.0473(14) Uani 0.5 1 d . . P C 2
H41C H 0.1647 0.5272 0.2775 0.057 Uiso 0.5 1 calc R U P C 2
H41D H 0.1606 0.5296 0.1859 0.057 Uiso 0.5 1 calc R U P C 2
C42A C 0.15470(18) 0.6730(5) 0.2295(4) 0.070(2) Uani 0.5 1 d . . P C 2
H42C H 0.1416 0.7012 0.1783 0.084 Uiso 0.5 1 calc R U P C 2
H42D H 0.1456 0.6988 0.2696 0.084 Uiso 0.5 1 calc R U P C 2
C43A C 0.1876(3) 0.7155(9) 0.2478(6) 0.125(4) Uani 0.5 1 d . . P C 2
H43C H 0.2003 0.6695 0.2254 0.150 Uiso 0.5 1 calc R U P C 2
H43D H 0.1867 0.7848 0.2237 0.150 Uiso 0.5 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0132 0.0074
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Br Br -0.7406 2.7887
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
C3 O1 H1 109.5 .
C6 C1 C2 123.2(5) .
C6 C1 H13 118.4 .
C2 C1 H13 118.4 .
C4 O2 H2 109.5 .
C3 C2 C1 117.3(5) .
C3 C2 C28 121.3(4) .
C1 C2 C28 121.4(4) .
C5 O3 H3 109.5 .
C4 C3 C2 121.6(5) .
C4 C3 O1 119.0(5) .
C2 C3 O1 119.4(5) .
C10 O4 H4 109.5 .
O2 C4 C3 119.5(5) .
O2 C4 C5 120.6(5) .
C3 C4 C5 119.8(5) .
C11 O5 H5 109.5 .
O3 C5 C4 118.5(4) .
O3 C5 C6 120.9(4) .
C4 C5 C6 120.5(5) .
C12 O6 H6 109.5 .
C1 C6 C5 117.6(4) .
C1 C6 C7 120.5(4) .
C5 C6 C7 121.9(4) .
C17 O7 H7 109.5 .
C9 C7 C6 110.1(4) .
C9 C7 C29 114.8(4) .
C6 C7 C29 111.1(4) .
C9 C7 H16 106.8 .
C6 C7 H16 106.8 .
C29 C7 H16 106.8 .
C18 O8 H8 109.5 .
C13 C8 C9 123.4(5) .
C13 C8 H17 118.3 .
C9 C8 H17 118.3 .
C19 O9 H9 109.5 .
C10 C9 C8 117.1(5) .
C10 C9 C7 120.2(4) .
C8 C9 C7 122.8(4) .
C24 O10 H10 109.5 .
O4 C10 C11 116.4(4) .
O4 C10 C9 122.5(5) .
C11 C10 C9 121.1(5) .
C25 O11 H11 109.5 .
O5 C11 C10 120.6(5) .
O5 C11 C12 118.9(5) .
C10 C11 C12 120.5(5) .
C26 O12 H12 109.5 .
O6 C12 C11 117.3(5) .
O6 C12 C13 122.5(5) .
C11 C12 C13 120.2(5) .
C8 C13 C12 117.7(5) .
C8 C13 C14 122.8(4) .
C12 C13 C14 119.4(5) .
C16 C14 C13 110.7(4) .
C16 C14 C33 112.3(4) .
C13 C14 C33 113.8(4) .
C16 C14 H14 106.5 .
C13 C14 H14 106.5 .
C33 C14 H14 106.5 .
C20 C15 C16 123.1(5) .
C20 C15 H15 118.4 .
C16 C15 H15 118.4 .
C17 C16 C15 117.4(5) .
C17 C16 C14 121.9(5) .
C15 C16 C14 120.7(5) .
O7 C17 C16 120.2(5) .
O7 C17 C18 118.4(5) .
C16 C17 C18 121.4(5) .
O8 C18 C17 119.1(5) .
O8 C18 C19 120.9(5) .
C17 C18 C19 120.0(5) .
O9 C19 C18 118.8(6) .
O9 C19 C20 120.6(6) .
C18 C19 C20 120.6(5) .
C15 C20 C19 117.5(5) .
C15 C20 C21 120.4(6) .
C19 C20 C21 122.1(6) .
C37 C21 C20 113.8(6) .
C37 C21 C23 116.8(6) .
C20 C21 C23 109.9(5) .
C37 C21 H21 105.0 .
C20 C21 H21 105.0 .
C23 C21 H21 105.0 .
C23 C22 C27 123.4(5) .
C23 C22 H22 118.3 .
C27 C22 H22 118.3 .
C22 C23 C24 117.8(5) .
C22 C23 C21 122.1(6) .
C24 C23 C21 120.0(5) .
O10 C24 C25 116.5(5) .
O10 C24 C23 123.0(5) .
C25 C24 C23 120.6(5) .
O11 C25 C26 119.0(5) .
O11 C25 C24 120.9(5) .
C26 C25 C24 120.1(5) .
O12 C26 C25 116.5(5) .
O12 C26 C27 122.6(5) .
C25 C26 C27 120.8(5) .
C22 C27 C26 117.3(5) .
C22 C27 C28 123.3(5) .
C26 C27 C28 119.4(5) .
C27 C28 C2 110.8(4) .
C27 C28 C41 115.5(5) .
C2 C28 C41 110.6(4) .
C27 C28 H28 106.5 .
C2 C28 H28 106.5 .
C41 C28 H28 106.5 .
C7 C29 C30 114.3(4) .
C7 C29 H29A 108.7 .
C30 C29 H29A 108.7 .
C7 C29 H29B 108.7 .
C30 C29 H29B 108.7 .
H29A C29 H29B 107.6 .
C31 C30 C29 112.5(4) .
C31 C30 H30A 109.1 .
C29 C30 H30A 109.1 .
C31 C30 H30B 109.1 .
C29 C30 H30B 109.1 .
H30A C30 H30B 107.8 .
C32 C31 C30 114.3(5) .
C32 C31 H31A 108.7 .
C30 C31 H31A 108.7 .
C32 C31 H31B 108.7 .
C30 C31 H31B 108.7 .
H31A C31 H31B 107.6 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C34 C33 C14 113.9(5) .
C34 C33 H33A 108.8 .
C14 C33 H33A 108.8 .
C34 C33 H33B 108.8 .
C14 C33 H33B 108.8 .
H33A C33 H33B 107.7 .
C35 C34 C33 112.9(5) .
C35 C34 H34A 109.0 .
C33 C34 H34A 109.0 .
C35 C34 H34B 109.0 .
C33 C34 H34B 109.0 .
H34A C34 H34B 107.8 .
C34 C35 C36 112.4(5) .
C34 C35 H35A 109.1 .
C36 C35 H35A 109.1 .
C34 C35 H35B 109.1 .
C36 C35 H35B 109.1 .
H35A C35 H35B 107.9 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C21 C37 C38 100.7(8) .
C21 C37 H37A 111.6 .
C38 C37 H37A 111.6 .
C21 C37 H37B 111.6 .
C38 C37 H37B 111.6 .
H37A C37 H37B 109.4 .
C40 C39 C38 112.1(12) .
C40 C39 H39A 109.2 .
C38 C39 H39A 109.2 .
C40 C39 H39B 109.2 .
C38 C39 H39B 109.2 .
H39A C39 H39B 107.9 .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C42 C41 C28 112.3(5) .
C42 C41 H41A 109.2 .
C28 C41 H41A 109.2 .
C42 C41 H41B 109.2 .
C28 C41 H41B 109.2 .
H41A C41 H41B 107.9 .
C43 C42 C41 115.9(8) .
C43 C42 H42A 108.3 .
C41 C42 H42A 108.3 .
C43 C42 H42B 108.3 .
C41 C42 H42B 108.3 .
H42A C42 H42B 107.4 .
C44 C43 C42 132.4(13) .
C44 C43 H43A 104.1 .
C42 C43 H43A 104.1 .
C44 C43 H43B 104.1 .
C42 C43 H43B 104.1 .
H43A C43 H43B 105.5 .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
H44D C44A H44E 109.5 .
H44D C44A H44F 109.5 .
H44E C44A H44F 109.5 .
C1I N1I C2I 108.0(7) .
C1I N1I C4I 124.4(9) .
C2I N1I C4I 127.6(9) .
N2I C1I N1I 108.3(6) .
N2I C1I H1I 125.9 .
N1I C1I H1I 125.9 .
C1I N2I C3I 109.2(6) .
C1I N2I C5I 124.5(6) .
C3I N2I C5I 126.3(7) .
C3I C2I N1I 108.1(6) .
C3I C2I H2I 126.0 .
N1I C2I H2I 126.0 .
C2I C3I N2I 106.4(7) .
C2I C3I H3I 126.8 .
N2I C3I H3I 126.8 .
N1I C4I H4I1 109.5 .
N1I C4I H4I2 109.5 .
H4I1 C4I H4I2 109.5 .
N1I C4I H4I3 109.5 .
H4I1 C4I H4I3 109.5 .
H4I2 C4I H4I3 109.5 .
N2I C5I C6I 111.9(5) .
N2I C5I H5I1 109.2 .
C6I C5I H5I1 109.2 .
N2I C5I H5I2 109.2 .
C6I C5I H5I2 109.2 .
H5I1 C5I H5I2 107.9 .
C5I C6I C5I 115.6(9) 2
C5I C6I H6I1 108.4 2
C5I C6I H6I1 108.4 .
C5I C6I H6I2 108.4 2
C5I C6I H6I2 108.4 .
H6I1 C6I H6I2 107.4 .
C38A C39A C40A 105.5(15) .
C38A C39A H39C 110.6 .
C40A C39A H39C 110.6 .
C38A C39A H39D 110.6 .
C40A C39A H39D 110.6 .
H39C C39A H39D 108.8 .
C39A C38A H38A 110.9 .
C39A C38A H38B 110.9 .
H38A C38A H38B 108.9 .
C39 C38 C37 103.0(12) .
C39 C38 H38C 111.2 .
C37 C38 H38C 111.2 .
C39 C38 H38D 111.2 .
C37 C38 H38D 111.2 .
H38C C38 H38D 109.1 .
C39A C40A H40D 109.5 .
C39A C40A H40E 109.5 .
H40D C40A H40E 109.5 .
C39A C40A H40F 109.5 .
H40D C40A H40F 109.5 .
H40E C40A H40F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.387(6) .
O1 H1 0.8400 .
C1 C6 1.386(7) .
C1 C2 1.387(7) .
C1 H13 0.9500 .
O2 C4 1.367(6) .
O2 H2 0.8400 .
C2 C3 1.379(7) .
C2 C28 1.516(7) .
O3 C5 1.376(6) .
O3 H3 0.8400 .
C3 C4 1.378(8) .
O4 C10 1.373(6) .
O4 H4 0.8381 .
C4 C5 1.389(7) .
O5 C11 1.371(6) .
O5 H5 0.8400 .
C5 C6 1.391(7) .
O6 C12 1.363(7) .
O6 H6 0.8400 .
C6 C7 1.518(7) .
O7 C17 1.370(7) .
O7 H7 0.8400 .
C7 C9 1.515(7) .
C7 C29 1.522(7) .
C7 H16 1.0000 .
O8 C18 1.360(7) .
O8 H8 0.8400 .
C8 C13 1.387(7) .
C8 C9 1.398(7) .
C8 H17 0.9500 .
O9 C19 1.372(7) .
O9 H9 0.8400 .
C9 C10 1.392(7) .
O10 C24 1.371(7) .
O10 H10 0.8400 .
C10 C11 1.385(8) .
O11 C25 1.368(7) .
O11 H11 0.8400 .
C11 C12 1.389(8) .
O12 C26 1.374(6) .
O12 H12 0.8400 .
C12 C13 1.399(7) .
C13 C14 1.522(7) .
C14 C16 1.518(8) .
C14 C33 1.525(7) .
C14 H14 1.0000 .
C15 C20 1.389(8) .
C15 C16 1.398(8) .
C15 H15 0.9500 .
C16 C17 1.382(8) .
C17 C18 1.385(8) .
C18 C19 1.392(9) .
C19 C20 1.399(9) .
C20 C21 1.519(9) .
C21 C37 1.462(12) .
C21 C23 1.528(8) .
C21 H21 1.0000 .
C22 C23 1.383(8) .
C22 C27 1.389(7) .
C22 H22 0.9500 .
C23 C24 1.387(9) .
C24 C25 1.387(8) .
C25 C26 1.386(8) .
C26 C27 1.393(7) .
C27 C28 1.513(8) .
C28 C41 1.527(7) .
C28 H28 1.0000 .
C29 C30 1.523(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.522(8) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.508(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.524(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.509(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.515(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.577(15) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C39 C40 1.506(15) .
C39 C38 1.523(15) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.512(9) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.498(11) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.294(19) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
N1I C1I 1.329(9) .
N1I C2I 1.354(11) .
N1I C4I 1.464(12) .
C1I N2I 1.306(9) .
C1I H1I 0.9500 .
N2I C3I 1.365(8) .
N2I C5I 1.448(8) .
C2I C3I 1.331(11) .
C2I H2I 0.9500 .
C3I H3I 0.9500 .
C4I H4I1 0.9800 .
C4I H4I2 0.9800 .
C4I H4I3 0.9800 .
C5I C6I 1.510(9) .
C5I H5I1 0.9900 .
C5I H5I2 0.9900 .
C6I C5I 1.510(9) 2
C6I H6I1 0.9900 .
C6I H6I2 0.9900 .
C39A C38A 1.489(17) .
C39A C40A 1.561(17) .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C38A H38A 0.9900 .
C38A H38B 0.9900 .
C38 H38C 0.9900 .
C38 H38D 0.9900 .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Br2 0.84 2.93 3.358(5) 114.0 5_565
O1 H1 O5W 0.84 2.15 2.874(7) 144.8 5_565
O2 H2 O2W 0.84 2.56 3.234(11) 138.1 1_565
O3 H3 O4W 0.84 1.85 2.676(7) 169.2 6_566
O4 H4 O3 0.84 1.98 2.774(5) 158.4 .
O5 H5 Br2 0.84 2.31 3.116(6) 160.5 2
O5 H5 O4 0.84 2.25 2.694(5) 113.6 .
O6 H6 O5 0.84 2.19 2.678(5) 116.7 .
O6 H6 O3W 0.84 2.03 2.729(10) 140.1 6_556
O7 H7 O8 0.84 2.26 2.697(6) 112.8 .
O7 H7 O4W 0.84 2.04 2.756(7) 143.5 6_556
O8 H8 O1W 0.84 2.04 2.870(10) 168.8 .
O9 H9 O10 0.84 1.96 2.740(6) 153.1 .
O10 H10 Br1 0.84 2.71 3.425(6) 144.1 .
O10 H10 O11 0.84 2.22 2.702(6) 116.5 .
O10 H10 Br1A 0.84 2.66 3.408(7) 149.8 .
O10 H10 O3W 0.84 2.44 3.015(11) 126.2 .
O12 H12 Br2 0.84 2.21 3.006(5) 158.2 .
C1I H1I Br1 0.95 2.73 3.576(8) 149.3 2
C4I H4I1 Br1 0.98 2.97 3.738(15) 136.4 2
C4I H4I2 O3W 0.98 2.50 3.222(19) 130.0 6_556
C5I H5I1 Br2 0.99 2.94 3.489(9) 116.1 2
C5I H5I1 O4 0.99 2.64 3.430(7) 137.4 .
C5I H5I2 O12 0.99 2.58 3.304(8) 130.0 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -1.2(7) .
C6 C1 C2 C28 179.1(5) .
C1 C2 C3 C4 0.4(8) .
C28 C2 C3 C4 -179.9(5) .
C1 C2 C3 O1 -178.4(4) .
C28 C2 C3 O1 1.3(7) .
C2 C3 C4 O2 -179.6(5) .
O1 C3 C4 O2 -0.8(7) .
C2 C3 C4 C5 -0.2(8) .
O1 C3 C4 C5 178.6(5) .
O2 C4 C5 O3 3.1(8) .
C3 C4 C5 O3 -176.3(5) .
O2 C4 C5 C6 -179.9(5) .
C3 C4 C5 C6 0.7(8) .
C2 C1 C6 C5 1.7(8) .
C2 C1 C6 C7 -178.6(5) .
O3 C5 C6 C1 175.5(5) .
C4 C5 C6 C1 -1.4(7) .
O3 C5 C6 C7 -4.2(8) .
C4 C5 C6 C7 178.8(5) .
C1 C6 C7 C9 -73.4(6) .
C5 C6 C7 C9 106.3(5) .
C1 C6 C7 C29 54.8(6) .
C5 C6 C7 C29 -125.4(5) .
C13 C8 C9 C10 -1.5(7) .
C13 C8 C9 C7 -179.1(4) .
C6 C7 C9 C10 -73.8(5) .
C29 C7 C9 C10 159.9(4) .
C6 C7 C9 C8 103.7(5) .
C29 C7 C9 C8 -22.5(6) .
C8 C9 C10 O4 -177.8(4) .
C7 C9 C10 O4 -0.1(7) .
C8 C9 C10 C11 2.2(7) .
C7 C9 C10 C11 179.9(4) .
O4 C10 C11 O5 0.4(7) .
C9 C10 C11 O5 -179.6(4) .
O4 C10 C11 C12 179.0(4) .
C9 C10 C11 C12 -1.0(7) .
O5 C11 C12 O6 -2.4(7) .
C10 C11 C12 O6 179.1(4) .
O5 C11 C12 C13 177.6(4) .
C10 C11 C12 C13 -1.0(7) .
C9 C8 C13 C12 -0.4(7) .
C9 C8 C13 C14 177.1(4) .
O6 C12 C13 C8 -178.4(4) .
C11 C12 C13 C8 1.7(7) .
O6 C12 C13 C14 4.0(7) .
C11 C12 C13 C14 -175.9(4) .
C8 C13 C14 C16 -102.3(5) .
C12 C13 C14 C16 75.2(6) .
C8 C13 C14 C33 25.3(7) .
C12 C13 C14 C33 -157.2(5) .
C20 C15 C16 C17 -1.4(8) .
C20 C15 C16 C14 -179.9(5) .
C13 C14 C16 C17 -102.0(5) .
C33 C14 C16 C17 129.6(5) .
C13 C14 C16 C15 76.5(6) .
C33 C14 C16 C15 -52.0(6) .
C15 C16 C17 O7 -177.9(4) .
C14 C16 C17 O7 0.6(7) .
C15 C16 C17 C18 0.9(7) .
C14 C16 C17 C18 179.4(5) .
O7 C17 C18 O8 -0.7(7) .
C16 C17 C18 O8 -179.5(5) .
O7 C17 C18 C19 178.7(5) .
C16 C17 C18 C19 -0.1(8) .
O8 C18 C19 O9 -1.4(8) .
C17 C18 C19 O9 179.2(5) .
O8 C18 C19 C20 179.0(5) .
C17 C18 C19 C20 -0.4(8) .
C16 C15 C20 C19 1.0(8) .
C16 C15 C20 C21 179.8(5) .
O9 C19 C20 C15 -179.7(5) .
C18 C19 C20 C15 -0.1(8) .
O9 C19 C20 C21 1.6(8) .
C18 C19 C20 C21 -178.9(5) .
C15 C20 C21 C37 56.1(8) .
C19 C20 C21 C37 -125.2(7) .
C15 C20 C21 C23 -77.1(7) .
C19 C20 C21 C23 101.6(6) .
C27 C22 C23 C24 0.4(8) .
C27 C22 C23 C21 -175.5(5) .
C37 C21 C23 C22 -28.0(8) .
C20 C21 C23 C22 103.6(7) .
C37 C21 C23 C24 156.2(6) .
C20 C21 C23 C24 -72.2(7) .
C22 C23 C24 O10 178.3(5) .
C21 C23 C24 O10 -5.7(8) .
C22 C23 C24 C25 -2.9(8) .
C21 C23 C24 C25 173.1(5) .
O10 C24 C25 O11 3.1(8) .
C23 C24 C25 O11 -175.7(5) .
O10 C24 C25 C26 -178.2(5) .
C23 C24 C25 C26 2.9(8) .
O11 C25 C26 O12 1.3(7) .
C24 C25 C26 O12 -177.4(5) .
O11 C25 C26 C27 178.3(5) .
C24 C25 C26 C27 -0.4(8) .
C23 C22 C27 C26 2.0(7) .
C23 C22 C27 C28 178.9(5) .
O12 C26 C27 C22 174.8(4) .
C25 C26 C27 C22 -2.0(7) .
O12 C26 C27 C28 -2.2(7) .
C25 C26 C27 C28 -179.0(5) .
C22 C27 C28 C2 -104.7(5) .
C26 C27 C28 C2 72.0(6) .
C22 C27 C28 C41 21.9(7) .
C26 C27 C28 C41 -161.3(4) .
C3 C2 C28 C27 -107.3(5) .
C1 C2 C28 C27 72.4(6) .
C3 C2 C28 C41 123.3(5) .
C1 C2 C28 C41 -57.0(6) .
C9 C7 C29 C30 -173.4(4) .
C6 C7 C29 C30 61.0(6) .
C7 C29 C30 C31 -179.8(5) .
C29 C30 C31 C32 175.7(5) .
C16 C14 C33 C34 -55.8(6) .
C13 C14 C33 C34 177.4(5) .
C14 C33 C34 C35 -171.4(5) .
C33 C34 C35 C36 -170.1(5) .
C20 C21 C37 C38 67.8(9) .
C23 C21 C37 C38 -162.4(8) .
C27 C28 C41 C42 170.5(4) .
C2 C28 C41 C42 -62.8(6) .
C28 C41 C42 C43 179.9(6) .
C41 C42 C43 C44 -156.0(18) .
C2I N1I C1I N2I 2.2(7) .
C4I N1I C1I N2I -178.5(7) .
N1I C1I N2I C3I -1.8(7) .
N1I C1I N2I C5I 178.4(5) .
C1I N1I C2I C3I -1.9(8) .
C4I N1I C2I C3I 178.8(8) .
N1I C2I C3I N2I 0.8(7) .
C1I N2I C3I C2I 0.6(7) .
C5I N2I C3I C2I -179.5(5) .
C1I N2I C5I C6I -122.8(7) .
C3I N2I C5I C6I 57.3(8) .
N2I C5I C6I C5I 50.8(4) 2
C40 C39 C38 C37 166.5(15) .
C21 C37 C38 C39 -177.9(11) .
