#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/22/7202283.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_7202283
loop_
_publ_author_name
'Busi, Sara'
'Saxell, Heidi'
'Fröhlich, Roland'
'Rissanen, Kari'
_publ_section_title
;
 The role of cation⋯π interactions in capsule formation:
 co-crystals of resorcinarenes and alkyl ammonium salts
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1803
_journal_paper_doi               10.1039/b809503e
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_sum            'C96.5 H142 Br N O24'
_chemical_formula_weight         1780.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-08-12T12:08:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7258(4)
_cell_length_b                   17.7258(4)
_cell_length_c                   33.5699(8)
_cell_measurement_reflns_used    19790
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.1
_cell_measurement_wavelength     0.71073
_cell_volume                     10547.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12802
_diffrn_reflns_theta_full        22.5
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.8044
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3820
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         9194
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1476P)²+31.7874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2768
_reflns_number_gt                6502
_reflns_number_total             9194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809503e.txt
_cod_data_source_block           1
_cod_original_formula_sum        'C96.50 H142 Br N O24'
_cod_database_code               7202283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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
C1 C 1.1910(8) 0.4141(8) 0.1493(4) 0.033(4) Uani 1 1 d . . .
O4 O 0.9856(7) 0.3339(7) 0.1055(3) 0.063(3) Uani 1 1 d . . .
H4 H 0.9671 0.3649 0.0893 0.094 Uiso 1 1 calc R . .
C2 C 1.1572(8) 0.3454(8) 0.1598(5) 0.046(5) Uani 1 1 d . . .
H2 H 1.1841 0.3154 0.1785 0.055 Uiso 1 1 calc R . .
C3 C 1.0932(8) 0.3174(8) 0.1471(4) 0.034(4) Uani 1 1 d . . .
C4 C 1.0525(8) 0.3616(10) 0.1200(5) 0.049(5) Uani 1 1 d . . .
C5 C 1.0802(8) 0.4315(8) 0.1066(4) 0.034(4) Uani 1 1 d . . .
H5 H 1.0546 0.4595 0.0867 0.041 Uiso 1 1 calc R . .
C6 C 1.1473(9) 0.4583(9) 0.1238(4) 0.043(4) Uani 1 1 d . . .
O6 O 1.1742(6) 0.5287(6) 0.1128(3) 0.049(3) Uani 1 1 d . . .
H6 H 1.1462 0.5469 0.0951 0.074 Uiso 1 1 calc R . .
C7 C 1.0633(8) 0.2399(7) 0.1600(5) 0.038(3) Uani 1 1 d . . .
H7 H 1.0264 0.2232 0.1393 0.046 Uiso 1 1 calc R . .
C8 C 1.0181(8) 0.2476(7) 0.2009(4) 0.034(4) Uani 1 1 d . . .
C9 C 1.0524(6) 0.2406(7) 0.2370(5) 0.037(3) Uani 1 1 d . . .
H9 H 1.1053 0.2318 0.237 0.044 Uiso 1 1 calc R . .
C10 C 1.0171(8) 0.2450(8) 0.2735(5) 0.041(4) Uani 1 1 d . . .
C11 C 0.9362(9) 0.2564(8) 0.2702(5) 0.046(4) Uani 1 1 d . . .
O11 O 0.8942(6) 0.2611(7) 0.3041(3) 0.061(3) Uani 1 1 d . . .
H11 H 0.917 0.2878 0.3209 0.091 Uiso 1 1 calc R . .
C12 C 0.8999(7) 0.2638(8) 0.2332(5) 0.046(4) Uani 1 1 d . . .
H12 H 0.8469 0.2712 0.2323 0.055 Uiso 1 1 calc R . .
C13A C 0.9394(9) 0.2604(8) 0.1992(5) 0.047(4) Uani 1 1 d . . .
O13 O 0.8988(6) 0.2688(7) 0.1633(3) 0.062(3) Uani 1 1 d . . .
H13 H 0.9063 0.3122 0.154 0.093 Uiso 1 1 calc R . .
C14 C 1.0557(8) 0.2365(9) 0.3123(5) 0.047(4) Uani 1 1 d . . .
H14 H 1.0165 0.2182 0.3314 0.057 Uiso 1 1 calc R . .
C15 C 1.0816(8) 0.3104(8) 0.3277(5) 0.034(3) Uani 1 1 d . . .
C16 C 1.1541(9) 0.3393(9) 0.3165(4) 0.041(4) Uani 1 1 d . . .
H16 H 1.1849 0.3105 0.2991 0.05 Uiso 1 1 calc R . .
C17 C 1.1814(8) 0.4096(10) 0.3308(5) 0.041(4) Uani 1 1 d . . .
C18 C 1.1372(8) 0.4482(8) 0.3572(5) 0.034(3) Uani 1 1 d . . .
O18 O 1.1641(6) 0.5150(6) 0.3717(3) 0.055(3) Uani 1 1 d . . .
H18 H 1.1848 0.5392 0.3531 0.082 Uiso 1 1 calc R . .
C19 C 1.0669(8) 0.4217(9) 0.3677(5) 0.045(4) Uani 1 1 d . . .
H19 H 1.0356 0.45 0.3851 0.054 Uiso 1 1 calc R . .
C20 C 1.0420(9) 0.3531(9) 0.3526(4) 0.040(4) Uani 1 1 d . . .
O20 O 0.9721(6) 0.3272(6) 0.3639(3) 0.047(3) Uani 1 1 d D . .
H20 H 0.9522 0.3581 0.3797 0.071 Uiso 1 1 calc RD . .
C21 C 1.2580(8) 0.4360(9) 0.3165(4) 0.041(4) Uani 1 1 d . . .
H21 H 1.2759 0.4725 0.3371 0.049 Uiso 1 1 calc R . .
C22 C 1.2539(7) 0.4799(7) 0.2787(4) 0.030(3) Uani 1 1 d . . .
C23 C 1.2599(6) 0.4476(7) 0.2419(5) 0.038(3) Uani 1 1 d . . .
H23 H 1.268 0.3947 0.2408 0.046 Uiso 1 1 calc R . .
C24 C 1.2551(8) 0.4867(8) 0.2057(4) 0.037(4) Uani 1 1 d . . .
C25 C 1.2404(9) 0.5631(8) 0.2073(5) 0.046(4) Uani 1 1 d . . .
O25 O 1.2368(6) 0.6094(6) 0.1737(3) 0.056(3) Uani 1 1 d . . .
H25 H 1.2253 0.5834 0.1537 0.083 Uiso 1 1 calc R . .
C26 C 1.2365(7) 0.5992(7) 0.2431(6) 0.051(4) Uani 1 1 d . . .
H26 H 1.2312 0.6525 0.2438 0.061 Uiso 1 1 calc R . .
C27 C 1.2403(9) 0.5588(9) 0.2784(4) 0.046(4) Uani 1 1 d . . .
O27 O 1.2325(7) 0.5961(5) 0.3140(3) 0.062(3) Uani 1 1 d D . .
H27 H 1.2301 0.6428 0.3097 0.093 Uiso 1 1 calc RD . .
C28 C 1.2654(8) 0.4440(8) 0.1643(5) 0.038(3) Uani 1 1 d . . .
H28 H 1.2818 0.4832 0.1447 0.046 Uiso 1 1 calc R . .
C29 C 1.1261(9) 0.1805(7) 0.1614(5) 0.044(4) Uani 1 1 d . . .
H29A H 1.1531 0.18 0.1356 0.052 Uiso 1 1 calc R . .
H29B H 1.1629 0.1944 0.1824 0.052 Uiso 1 1 calc R . .
C30 C 1.0954(10) 0.1017(7) 0.1700(6) 0.056(5) Uani 1 1 d . . .
H30A H 1.0658 0.1034 0.1949 0.067 Uiso 1 1 calc R . .
H30B H 1.0606 0.0872 0.1482 0.067 Uiso 1 1 calc R . .
C31 C 1.1539(9) 0.0431(8) 0.1739(6) 0.051(5) Uani 1 1 d . . .
H31B H 1.1871 0.0566 0.1965 0.061 Uiso 1 1 calc R . .
H31C H 1.1852 0.0436 0.1494 0.061 Uiso 1 1 calc R . .
C32 C 1.1254(11) -0.0353(9) 0.1803(7) 0.081(7) Uani 1 1 d . . .
H32A H 1.1681 -0.0705 0.1806 0.122 Uiso 1 1 calc R . .
H32B H 1.0909 -0.049 0.1586 0.122 Uiso 1 1 calc R . .
H32C H 1.0986 -0.0379 0.2058 0.122 Uiso 1 1 calc R . .
C33 C 1.1174(8) 0.1750(7) 0.3113(5) 0.036(4) Uani 1 1 d . . .
H33A H 1.1536 0.1879 0.2899 0.043 Uiso 1 1 calc R . .
H33B H 1.1453 0.1766 0.3368 0.043 Uiso 1 1 calc R . .
C34 C 1.0903(9) 0.0939(8) 0.3045(5) 0.044(4) Uani 1 1 d . . .
H34A H 1.0555 0.0802 0.3264 0.052 Uiso 1 1 calc R . .
H34B H 1.0612 0.0924 0.2794 0.052 Uiso 1 1 calc R . .
C35 C 1.1522(14) 0.0342(12) 0.3023(8) 0.103(9) Uani 1 1 d . . .
H35A H 1.1842 0.0437 0.2787 0.123 Uiso 1 1 calc R . .
H35B H 1.1846 0.0378 0.3263 0.123 Uiso 1 1 calc R . .
C36 C 1.1189(11) -0.0442(11) 0.2997(8) 0.086(7) Uani 1 1 d . . .
H36A H 1.1644 -0.0808 0.2981 0.128 Uiso 1 1 d . . .
H36B H 1.0922 -0.0468 0.2758 0.128 Uiso 1 1 d . . .
H36C H 1.0922 -0.0551 0.3233 0.128 Uiso 1 1 d . . .
C37 C 1.3183(8) 0.3723(9) 0.3156(5) 0.043(4) Uani 1 1 d . . .
H37A H 1.3058 0.3366 0.2938 0.052 Uiso 1 1 calc R . .
H37B H 1.3165 0.3441 0.341 0.052 Uiso 1 1 calc R . .
C38 C 1.4013(9) 0.4034(9) 0.3089(5) 0.049(4) Uani 1 1 d . . .
H38A H 1.4018 0.4363 0.2851 0.058 Uiso 1 1 calc R . .
H38B H 1.4159 0.4345 0.3322 0.058 Uiso 1 1 calc R . .
C39 C 1.4585(10) 0.3408(11) 0.3035(7) 0.079(7) Uani 1 1 d . . .
H39A H 1.445 0.3101 0.2799 0.095 Uiso 1 1 calc R . .
H39B H 1.4583 0.3074 0.3271 0.095 Uiso 1 1 calc R . .
C40 C 1.5368(9) 0.3749(12) 0.2979(8) 0.090(8) Uani 1 1 d . . .
H40A H 1.5741 0.344 0.312 0.135 Uiso 1 1 calc R . .
H40B H 1.5375 0.4263 0.3086 0.135 Uiso 1 1 calc R . .
H40C H 1.5492 0.3762 0.2694 0.135 Uiso 1 1 calc R . .
C41 C 1.3264(9) 0.3851(9) 0.1647(5) 0.047(4) Uani 1 1 d . . .
H41A H 1.3125 0.346 0.1844 0.057 Uiso 1 1 calc R . .
H41B H 1.3275 0.3606 0.1382 0.057 Uiso 1 1 calc R . .
C42 C 1.4033(9) 0.4119(9) 0.1740(5) 0.051(4) Uani 1 1 d . . .
H42A H 1.4029 0.4343 0.201 0.061 Uiso 1 1 calc R . .
H42B H 1.4166 0.4526 0.155 0.061 Uiso 1 1 calc R . .
C43 C 1.4631(9) 0.3531(10) 0.1724(6) 0.058(5) Uani 1 1 d . . .
H43A H 1.4579 0.326 0.1468 0.07 Uiso 1 1 calc R . .
H43B H 1.4527 0.3162 0.1939 0.07 Uiso 1 1 calc R . .
C44 C 1.5431(10) 0.3770(14) 0.1763(7) 0.093(8) Uani 1 1 d . . .
H44A H 1.5761 0.3328 0.1741 0.14 Uiso 1 1 calc R . .
H44B H 1.5507 0.401 0.2023 0.14 Uiso 1 1 calc R . .
H44C H 1.5554 0.413 0.1551 0.14 Uiso 1 1 calc R . .
C1B C 0.7152(8) 0.5369(7) 0.2730(4) 0.032(4) Uani 1 1 d . . .
C2B C 0.7148(6) 0.5743(7) 0.2363(5) 0.035(3) Uani 1 1 d . . .
H2B H 0.7109 0.6278 0.2367 0.042 Uiso 1 1 calc R . .
C3B C 0.7198(7) 0.5400(8) 0.2005(5) 0.036(4) Uani 1 1 d . . .
C4B C 0.7209(9) 0.4634(9) 0.1985(5) 0.044(4) Uani 1 1 d . . .
O4B O 0.7232(6) 0.4283(6) 0.1630(3) 0.058(3) Uani 1 1 d . . .
H4B H 0.7346 0.3828 0.1663 0.086 Uiso 1 1 calc R . .
C5B C 0.7200(7) 0.4207(7) 0.2338(6) 0.048(4) Uani 1 1 d . . .
H5B H 0.7199 0.3671 0.2324 0.057 Uiso 1 1 calc R . .
C6B C 0.7192(8) 0.4559(9) 0.2704(4) 0.041(4) Uani 1 1 d . . .
O6B O 0.7184(6) 0.4173(5) 0.3061(3) 0.050(3) Uani 1 1 d . . .
H6B H 0.7289 0.3718 0.3021 0.076 Uiso 1 1 calc R . .
C7B C 0.7163(8) 0.5857(8) 0.1597(5) 0.038(4) Uani 1 1 d . . .
H7B H 0.7018 0.5492 0.1383 0.046 Uiso 1 1 calc R . .
C8B C 0.7965(8) 0.6128(8) 0.1506(4) 0.034(4) Uani 1 1 d . . .
C9B C 0.8248(10) 0.6836(8) 0.1614(5) 0.047(5) Uani 1 1 d . . .
H9B H 0.792 0.7151 0.1764 0.057 Uiso 1 1 calc R . .
C10B C 0.8933(7) 0.7119(7) 0.1530(4) 0.023(3) Uani 1 1 d . . .
C11B C 0.9403(9) 0.6642(9) 0.1323(5) 0.046(4) Uani 1 1 d . . .
O11B O 1.0158(7) 0.6817(7) 0.1222(4) 0.065(4) Uani 1 1 d . . .
H11B H 1.0327 0.7139 0.1382 0.098 Uiso 1 1 calc R . .
C12B C 0.9158(9) 0.5924(9) 0.1200(5) 0.048(5) Uani 1 1 d . . .
H12B H 0.9484 0.561 0.1049 0.057 Uiso 1 1 calc R . .
C13B C 0.8455(9) 0.5680(9) 0.1296(4) 0.039(4) Uani 1 1 d . . .
O13B O 0.8261(7) 0.4953(6) 0.1169(4) 0.065(4) Uani 1 1 d . . .
H13B H 0.7889 0.4799 0.1301 0.098 Uiso 1 1 calc R . .
C14B C 0.9244(8) 0.7871(8) 0.1660(5) 0.037(4) Uani 1 1 d . . .
H14B H 0.9629 0.8022 0.1457 0.045 Uiso 1 1 calc R . .
C15B C 0.9644(8) 0.7849(7) 0.2060(4) 0.035(4) Uani 1 1 d . . .
C16B C 0.9246(6) 0.7825(6) 0.2411(5) 0.033(3) Uani 1 1 d . . .
H16B H 0.8711 0.7814 0.24 0.04 Uiso 1 1 calc R . .
C17B C 0.9604(7) 0.7816(7) 0.2794(4) 0.028(3) Uani 1 1 d . . .
C18B C 1.0382(8) 0.7787(8) 0.2790(4) 0.036(4) Uani 1 1 d . . .
O18B O 1.0756(5) 0.7751(6) 0.3149(3) 0.051(3) Uani 1 1 d . . .
H18B H 1.065 0.7343 0.3264 0.077 Uiso 1 1 calc R . .
C19B C 1.0778(7) 0.7788(7) 0.2427(6) 0.050(4) Uani 1 1 d . . .
H19B H 1.1314 0.7778 0.2432 0.06 Uiso 1 1 calc R . .
C20B C 1.0415(9) 0.7801(8) 0.2069(5) 0.041(4) Uani 1 1 d . . .
O20B O 1.0817(6) 0.7834(6) 0.1722(3) 0.058(3) Uani 1 1 d . . .
H20B H 1.128 0.7836 0.1774 0.088 Uiso 1 1 calc R . .
C21B C 0.9128(8) 0.7837(9) 0.3176(4) 0.042(4) Uani 1 1 d . . .
H21B H 0.9482 0.798 0.3396 0.05 Uiso 1 1 calc R . .
C22B C 0.8864(9) 0.7028(8) 0.3271(4) 0.040(4) Uani 1 1 d . . .
C23B C 0.8132(7) 0.6766(9) 0.3161(5) 0.030(4) Uani 1 1 d . . .
H23B H 0.7806 0.7099 0.3021 0.036 Uiso 1 1 calc R . .
C24B C 0.7883(9) 0.6065(9) 0.3246(5) 0.043(4) Uani 1 1 d . . .
C25B C 0.8380(10) 0.5592(8) 0.3437(5) 0.043(4) Uani 1 1 d . . .
O25B O 0.8207(6) 0.4831(6) 0.3537(3) 0.061(3) Uani 1 1 d . . .
H25B H 0.7886 0.4661 0.3376 0.091 Uiso 1 1 calc R . .
C26B C 0.9091(11) 0.5801(8) 0.3553(5) 0.048(4) Uani 1 1 d . . .
H26B H 0.9415 0.5448 0.3681 0.057 Uiso 1 1 calc R . .
C27B C 0.9324(9) 0.6513(9) 0.3485(5) 0.044(4) Uani 1 1 d . . .
O27B O 1.0056(6) 0.6739(6) 0.3597(3) 0.059(3) Uani 1 1 d . . .
H27B H 1.0168 0.6542 0.3817 0.088 Uiso 1 1 calc R . .
C28B C 0.7116(8) 0.5782(8) 0.3115(5) 0.039(4) Uani 1 1 d . . .
H28B H 0.6951 0.5407 0.332 0.047 Uiso 1 1 calc R . .
C29B C 0.6549(7) 0.6461(8) 0.1615(4) 0.037(4) Uani 1 1 d . . .
H29C H 0.666 0.6806 0.1839 0.044 Uiso 1 1 calc R . .
H29D H 0.6566 0.6762 0.1366 0.044 Uiso 1 1 calc R . .
C30B C 0.5786(9) 0.6163(9) 0.1665(5) 0.050(5) Uani 1 1 d . . .
H30C H 0.565 0.5889 0.1418 0.06 Uiso 1 1 calc R . .
H30D H 0.5799 0.5788 0.1883 0.06 Uiso 1 1 calc R . .
C31B C 0.5213(11) 0.6673(11) 0.1747(7) 0.075(6) Uani 1 1 d . . .
H31E H 0.5206 0.7051 0.1531 0.09 Uiso 1 1 calc R . .
H31F H 0.5349 0.6943 0.1995 0.09 Uiso 1 1 calc R . .
C32B C 0.4398(9) 0.6371(12) 0.1798(7) 0.085(7) Uani 1 1 d . . .
H32D H 0.4054 0.6794 0.1844 0.128 Uiso 1 1 calc R . .
H32E H 0.4379 0.6025 0.2025 0.128 Uiso 1 1 calc R . .
H32F H 0.4246 0.6102 0.1555 0.128 Uiso 1 1 calc R . .
C33B C 0.8602(8) 0.8516(9) 0.1657(5) 0.044(4) Uani 1 1 d . . .
H33C H 0.8323 0.8494 0.1402 0.053 Uiso 1 1 calc R . .
H33D H 0.8239 0.8416 0.1875 0.053 Uiso 1 1 calc R . .
C34B C 0.8931(10) 0.9290(8) 0.1709(5) 0.055(5) Uani 1 1 d . . .
H34C H 0.924 0.9292 0.1954 0.065 Uiso 1 1 calc R . .
H34D H 0.9274 0.939 0.1482 0.065 Uiso 1 1 calc R . .
C35B C 0.8417(10) 0.9877(9) 0.1733(6) 0.062(5) Uani 1 1 d . . .
H35C H 0.807 0.9767 0.1956 0.074 Uiso 1 1 calc R . .
H35D H 0.8111 0.9871 0.1486 0.074 Uiso 1 1 calc R . .
C36B C 0.8717(13) 1.0689(12) 0.1790(8) 0.096(7) Uani 1 1 d . . .
H36D H 0.8293 1.1043 0.1795 0.145 Uiso 1 1 calc R . .
H36E H 0.9055 1.0818 0.1569 0.145 Uiso 1 1 calc R . .
H36F H 0.8995 1.0721 0.2042 0.145 Uiso 1 1 calc R . .
C37B C 0.8543(9) 0.8447(8) 0.3163(4) 0.042(4) Uani 1 1 d . . .
H37C H 0.8246 0.8436 0.3412 0.05 Uiso 1 1 calc R . .
H37D H 0.8193 0.8347 0.2939 0.05 Uiso 1 1 calc R . .
C38B C 0.8886(9) 0.9220(8) 0.3111(6) 0.052(5) Uani 1 1 d . . .
H38C H 0.9279 0.9196 0.2902 0.063 Uiso 1 1 calc R . .
H38D H 0.9134 0.937 0.3364 0.063 Uiso 1 1 calc R . .
C39B C 0.8275(10) 0.9853(9) 0.2991(6) 0.056(5) Uani 1 1 d . . .
H39C H 0.8052 0.9726 0.2729 0.067 Uiso 1 1 calc R . .
H39D H 0.7864 0.986 0.3191 0.067 Uiso 1 1 calc R . .
C40B C 0.8645(11) 1.0631(9) 0.2970(6) 0.068(6) Uani 1 1 d . . .
H40D H 0.8263 1.1009 0.2901 0.102 Uiso 1 1 calc R . .
H40E H 0.904 1.0627 0.2766 0.102 Uiso 1 1 calc R . .
H40F H 0.8867 1.0755 0.3229 0.102 Uiso 1 1 calc R . .
C41B C 0.6522(9) 0.6399(9) 0.3110(5) 0.049(4) Uani 1 1 d . . .
H41C H 0.6616 0.6745 0.2884 0.059 Uiso 1 1 calc R . .
H41D H 0.6549 0.6695 0.336 0.059 Uiso 1 1 calc R . .
C42B C 0.5719(8) 0.6037(9) 0.3068(5) 0.045(4) Uani 1 1 d . . .
H42C H 0.561 0.5731 0.3308 0.055 Uiso 1 1 calc R . .
H42D H 0.5715 0.5695 0.2835 0.055 Uiso 1 1 calc R . .
C43B C 0.5072(9) 0.6661(10) 0.3015(6) 0.060(5) Uani 1 1 d . . .
H43C H 0.5073 0.7007 0.3246 0.072 Uiso 1 1 calc R . .
H43D H 0.5168 0.6961 0.2772 0.072 Uiso 1 1 calc R . .
C44B C 0.4316(10) 0.6272(11) 0.2983(7) 0.075(6) Uani 1 1 d . . .
H44D H 0.3919 0.6651 0.2946 0.113 Uiso 1 1 calc R . .
H44E H 0.4217 0.5988 0.3228 0.113 Uiso 1 1 calc R . .
H44F H 0.432 0.5926 0.2756 0.113 Uiso 1 1 calc R . .
Br1 Br 0.68339(8) 0.81679(8) 0.23879(8) 0.0519(4) Uani 1 1 d . . .
N1 N 0.9870(5) 0.5138(5) 0.2407(4) 0.049(3) Uiso 1 1 d D . .
C1CB C 1.018(2) 0.498(2) 0.1992(6) 0.141(8) Uani 0.5 1 d PD A 1
H1C1 H 1.0054 0.5397 0.1814 0.212 Uiso 0.5 1 calc PR A 1
H1C2 H 0.9953 0.4511 0.1889 0.212 Uiso 0.5 1 calc PR A 1
H1C3 H 1.0728 0.4919 0.2005 0.212 Uiso 0.5 1 calc PR A 1
C2CB C 0.998(2) 0.4444(14) 0.2668(9) 0.141(8) Uani 0.5 1 d PD A 1
H2C1 H 0.9857 0.4572 0.2945 0.212 Uiso 0.5 1 calc PR A 1
H2C2 H 1.05 0.4271 0.2651 0.212 Uiso 0.5 1 calc PR A 1
H2C3 H 0.9638 0.4042 0.2577 0.212 Uiso 0.5 1 calc PR A 1
C3CB C 0.9038(9) 0.534(2) 0.2379(12) 0.141(8) Uani 0.5 1 d PD A 1
H3C1 H 0.8862 0.5526 0.2638 0.212 Uiso 0.5 1 calc PR A 1
H3C2 H 0.8747 0.4895 0.2303 0.212 Uiso 0.5 1 calc PR A 1
H3C3 H 0.8969 0.5737 0.2178 0.212 Uiso 0.5 1 calc PR A 1
C4CB C 1.030(2) 0.5799(16) 0.2592(10) 0.141(8) Uani 0.5 1 d PD A 1
H4C1 H 1.0102 0.5902 0.2858 0.212 Uiso 0.5 1 calc PR A 1
H4C2 H 1.024 0.6247 0.2424 0.212 Uiso 0.5 1 calc PR A 1
H4C3 H 1.0838 0.5671 0.2611 0.212 Uiso 0.5 1 calc PR A 1
C1CC C 1.004(2) 0.480(2) 0.2001(6) 0.141(8) Uani 0.5 1 d PD A 2
H1C4 H 1.0271 0.4299 0.2035 0.212 Uiso 0.5 1 calc PR A 2
H1C5 H 1.0385 0.5126 0.1855 0.212 Uiso 0.5 1 calc PR A 2
H1C6 H 0.9567 0.4743 0.185 0.212 Uiso 0.5 1 calc PR A 2
C2CC C 1.0585(13) 0.515(2) 0.2659(10) 0.141(8) Uani 0.5 1 d PD A 2
H2C4 H 1.081 0.4642 0.2662 0.212 Uiso 0.5 1 calc PR A 2
H2C5 H 1.046 0.53 0.2932 0.212 Uiso 0.5 1 calc PR A 2
H2C6 H 1.0946 0.5506 0.2545 0.212 Uiso 0.5 1 calc PR A 2
C3CC C 0.956(2) 0.5932(11) 0.2361(12) 0.141(8) Uani 0.5 1 d PD A 2
H3C4 H 0.9397 0.612 0.2621 0.212 Uiso 0.5 1 calc PR A 2
H3C5 H 0.9135 0.5927 0.2176 0.212 Uiso 0.5 1 calc PR A 2
H3C6 H 0.996 0.6262 0.2256 0.212 Uiso 0.5 1 calc PR A 2
C4CC C 0.9279(17) 0.4648(19) 0.2619(10) 0.141(8) Uani 0.5 1 d PD A 2
H4C4 H 0.9467 0.413 0.2642 0.212 Uiso 0.5 1 calc PR A 2
H4C5 H 0.8809 0.465 0.2464 0.212 Uiso 0.5 1 calc PR A 2
H4C6 H 0.9183 0.4852 0.2885 0.212 Uiso 0.5 1 calc PR A 2
O1M O 0.7455(7) 0.2801(6) 0.1633(5) 0.087(5) Uani 1 1 d . . .
H1M H 0.7917 0.2697 0.1637 0.131 Uiso 1 1 calc R . .
C2M C 0.7031(8) 0.2145(9) 0.1726(6) 0.056(5) Uani 1 1 d . . .
H2MA H 0.6491 0.2264 0.1717 0.085 Uiso 1 1 calc R . .
H2MB H 0.7164 0.197 0.1994 0.085 Uiso 1 1 calc R . .
H2MC H 0.7144 0.1748 0.1532 0.085 Uiso 1 1 calc R . .
O3M O 0.7431(7) 0.2717(7) 0.2949(5) 0.094(5) Uani 1 1 d . . .
H3M H 0.7722 0.2767 0.3144 0.141 Uiso 1 1 calc R . .
C4M C 0.6977(13) 0.2158(13) 0.3013(8) 0.097(8) Uani 1 1 d . . .
H4MA H 0.7103 0.174 0.2833 0.146 Uiso 1 1 calc R . .
H4MB H 0.6457 0.232 0.2964 0.146 Uiso 1 1 calc R . .
H4MC H 0.7028 0.199 0.329 0.146 Uiso 1 1 calc R . .
O5M O 1.2232(6) 0.7506(6) 0.3147(5) 0.078(4) Uani 1 1 d . . .
H5M H 1.1898 0.751 0.2969 0.117 Uiso 1 1 calc R . .
C6M C 1.2801(13) 0.7933(12) 0.3035(8) 0.102(9) Uani 1 1 d . . .
H6MA H 1.3023 0.7728 0.279 0.153 Uiso 1 1 calc R . .
H6MB H 1.3184 0.7942 0.3246 0.153 Uiso 1 1 calc R . .
H6MC H 1.2621 0.8447 0.2985 0.153 Uiso 1 1 calc R . .
O7M O 1.2274(7) 0.7598(7) 0.1811(5) 0.094(5) Uani 1 1 d . . .
H7M H 1.2396 0.7152 0.1867 0.141 Uiso 1 1 calc R . .
C8M C 1.2921(10) 0.8030(9) 0.1761(6) 0.060(5) Uani 1 1 d . . .
H8MA H 1.2785 0.8522 0.1648 0.09 Uiso 1 1 calc R . .
H8MB H 1.3267 0.777 0.1579 0.09 Uiso 1 1 calc R . .
H8MC H 1.3168 0.8103 0.2019 0.09 Uiso 1 1 calc R . .
O1W O 0.9145(11) 0.4172(11) 0.0551(5) 0.136(7) Uani 1 1 d . . .
O2W O 0.8864(7) 0.4076(7) 0.4151(4) 0.073(4) Uani 1 1 d . . .
O3W O 1.0902(6) 0.6105(6) 0.0635(3) 0.056(3) Uani 1 1 d . . .
O9M O 1.0887(18) 0.5854(15) 0.4255(7) 0.098(9) Uani 0.5 1 d PU B 1
H9M H 1.1146 0.5627 0.4083 0.148 Uiso 0.5 1 calc PR B 1
C10M C 1.119(3) 0.647(2) 0.4336(10) 0.098(9) Uani 0.5 1 d PU B 1
H10A H 1.1119 0.6817 0.4113 0.148 Uiso 0.5 1 calc PR B 1
H10B H 1.1729 0.6389 0.4382 0.148 Uiso 0.5 1 calc PR B 1
H10C H 1.0956 0.6677 0.4576 0.148 Uiso 0.5 1 calc PR B 1
O4W O 1.1965(15) 0.6904(18) 0.483(4) 0.28(3) Uani 0.5 1 d 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C6 C1 C2 113.8(14) . . ?
C6 C1 C28 119.6(13) . . ?
C2 C1 C28 126.5(14) . . ?
C4 O4 H4 109.5 . . ?
C3 C2 C1 128.1(15) . . ?
C3 C2 H2 116 . . ?
C1 C2 H2 115.9 . . ?
C2 C3 C4 116.5(14) . . ?
C2 C3 C7 123.1(14) . . ?
C4 C3 C7 120.4(13) . . ?
O4 C4 C3 118.4(15) . . ?
O4 C4 C5 120.2(15) . . ?
C3 C4 C5 121.3(14) . . ?
C4 C5 C6 117.6(14) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C1 C6 O6 118.6(14) . . ?
C1 C6 C5 122.2(14) . . ?
O6 C6 C5 119.1(14) . . ?
C6 O6 H6 109.5 . . ?
C29 C7 C3 111.9(12) . . ?
C29 C7 C8 113.4(12) . . ?
C3 C7 C8 109.8(11) . . ?
C29 C7 H7 107.1 . . ?
C3 C7 H7 107.1 . . ?
C8 C7 H7 107.1 . . ?
C9 C8 C13A 119.5(13) . . ?
C9 C8 C7 122.2(12) . . ?
C13A C8 C7 118.3(13) . . ?
C8 C9 C10 125.7(11) . . ?
C8 C9 H9 117.1 . . ?
C10 C9 H9 117.2 . . ?
C9 C10 C11 112.7(14) . . ?
C9 C10 C14 124.6(13) . . ?
C11 C10 C14 122.6(14) . . ?
O11 C11 C12 118.8(13) . . ?
O11 C11 C10 118.9(14) . . ?
C12 C11 C10 122.3(13) . . ?
C11 O11 H11 109.4 . . ?
C13A C12 C11 120.6(12) . . ?
C13A C12 H12 119.6 . . ?
C11 C12 H12 119.7 . . ?
C12 C13A C8 119.2(15) . . ?
C12 C13A O13 117.2(13) . . ?
C8 C13A O13 123.6(14) . . ?
C13A O13 H13 109.5 . . ?
C10 C14 C15 111.0(13) . . ?
C10 C14 C33 112.4(13) . . ?
C15 C14 C33 114.3(12) . . ?
C10 C14 H14 106.1 . . ?
C15 C14 H14 106.1 . . ?
C33 C14 H14 106.1 . . ?
C20 C15 C16 115.7(14) . . ?
C20 C15 C14 124.1(14) . . ?
C16 C15 C14 120.2(13) . . ?
C17 C16 C15 122.1(15) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 C16 117.6(14) . . ?
C18 C17 C21 124.4(15) . . ?
C16 C17 C21 118.0(14) . . ?
O18 C18 C17 117.6(14) . . ?
O18 C18 C19 121.5(13) . . ?
C17 C18 C19 120.9(14) . . ?
C18 O18 H18 109.5 . . ?
C18 C19 C20 119.6(15) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 O20 117.3(15) . . ?
C15 C20 C19 124.1(15) . . ?
O20 C20 C19 118.6(14) . . ?
C20 O20 H20 109.5 . . ?
C22 C21 C17 112.7(12) . . ?
C22 C21 C37 113.3(12) . . ?
C17 C21 C37 113.5(13) . . ?
C22 C21 H21 105.4 . . ?
C17 C21 H21 105.4 . . ?
C37 C21 H21 105.4 . . ?
C23 C22 C27 114.8(13) . . ?
C23 C22 C21 123.2(12) . . ?
C27 C22 C21 122.0(12) . . ?
C22 C23 C24 125.0(11) . . ?
C22 C23 H23 117.5 . . ?
C24 C23 H23 117.5 . . ?
C25 C24 C23 117.5(13) . . ?
C25 C24 C28 121.5(14) . . ?
C23 C24 C28 121.0(12) . . ?
C26 C25 C24 120.4(15) . . ?
C26 C25 O25 115.7(13) . . ?
C24 C25 O25 123.5(14) . . ?
C25 O25 H25 109.5 . . ?
C25 C26 C27 120.5(12) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
O27 C27 C26 119.3(13) . . ?
O27 C27 C22 119.1(13) . . ?
C26 C27 C22 121.5(13) . . ?
C27 O27 H27 109.5 . . ?
C41 C28 C1 112.8(12) . . ?
C41 C28 C24 113.9(12) . . ?
C1 C28 C24 111.0(11) . . ?
C41 C28 H28 106.2 . . ?
C1 C28 H28 106.2 . . ?
C24 C28 H28 106.2 . . ?
C30 C29 C7 112.0(12) . . ?
C30 C29 H29A 109.2 . . ?
C7 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C7 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 114.3(14) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 115.6(14) . . ?
C30 C31 H31B 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C30 C31 H31C 108.4 . . ?
C32 C31 H31C 108.4 . . ?
H31B C31 H31C 107.5 . . ?
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 116.3(12) . . ?
C34 C33 H33A 108.2 . . ?
C14 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C14 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 115.6(14) . . ?
C35 C34 H34A 108.4 . . ?
C33 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C33 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C34 111.0(18) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108 . . ?
C35 C36 H36A 105.8 . . ?
C35 C36 H36B 107.1 . . ?
H36A C36 H36B 108.7 . . ?
C35 C36 H36C 109.6 . . ?
H36A C36 H36C 107.8 . . ?
H36B C36 H36C 117.3 . . ?
C21 C37 C38 112.8(12) . . ?
C21 C37 H37A 109 . . ?
C38 C37 H37A 109 . . ?
C21 C37 H37B 109 . . ?
C38 C37 H37B 109 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 112.5(14) . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 C40 109.5(15) . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
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 116.2(13) . . ?
C42 C41 H41A 108.2 . . ?
C28 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
C28 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43 115.1(14) . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
C43 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 C44 118.5(16) . . ?
C42 C43 H43A 107.7 . . ?
C44 C43 H43A 107.7 . . ?
C42 C43 H43B 107.7 . . ?
C44 C43 H43B 107.7 . . ?
H43A C43 H43B 107.1 . . ?
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 . . ?
C2B C1B C6B 114.8(12) . . ?
C2B C1B C28B 122.1(12) . . ?
C6B C1B C28B 123.1(13) . . ?
C3B C2B C1B 124.7(11) . . ?
C3B C2B H2B 117.6 . . ?
C1B C2B H2B 117.6 . . ?
C2B C3B C4B 119.7(14) . . ?
C2B C3B C7B 122.3(13) . . ?
C4B C3B C7B 117.8(13) . . ?
O4B C4B C3B 120.4(14) . . ?
O4B C4B C5B 119.9(13) . . ?
C3B C4B C5B 119.6(14) . . ?
C4B O4B H4B 109.5 . . ?
C6B C5B C4B 120.6(12) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
C5B C6B O6B 123.4(14) . . ?
C5B C6B C1B 120.4(13) . . ?
O6B C6B C1B 116.1(13) . . ?
C6B O6B H6B 109.5 . . ?
C8B C7B C29B 116.7(12) . . ?
C8B C7B C3B 107.1(11) . . ?
C29B C7B C3B 110.5(12) . . ?
C8B C7B H7B 107.4 . . ?
C29B C7B H7B 107.4 . . ?
C3B C7B H7B 107.4 . . ?
C13B C8B C9B 115.2(14) . . ?
C13B C8B C7B 120.6(13) . . ?
C9B C8B C7B 124.2(14) . . ?
C10B C9B C8B 127.2(16) . . ?
C10B C9B H9B 116.4 . . ?
C8B C9B H9B 116.4 . . ?
C9B C10B C11B 115.1(13) . . ?
C9B C10B C14B 126.9(13) . . ?
C11B C10B C14B 117.9(12) . . ?
C10B C11B C12B 121.2(14) . . ?
C10B C11B O11B 124.0(13) . . ?
C12B C11B O11B 114.8(15) . . ?
C11B O11B H11B 109.5 . . ?
C13B C12B C11B 120.1(15) . . ?
C13B C12B H12B 120 . . ?
C11B C12B H12B 119.9 . . ?
C12B C13B C8B 121.3(14) . . ?
C12B C13B O13B 116.5(13) . . ?
C8B C13B O13B 122.2(13) . . ?
C13B O13B H13B 109.5 . . ?
C10B C14B C15B 113.8(11) . . ?
C10B C14B C33B 111.5(11) . . ?
C15B C14B C33B 110.6(12) . . ?
C10B C14B H14B 106.8 . . ?
C15B C14B H14B 106.8 . . ?
C33B C14B H14B 106.8 . . ?
C16B C15B C20B 119.4(14) . . ?
C16B C15B C14B 121.4(13) . . ?
C20B C15B C14B 119.1(13) . . ?
C15B C16B C17B 122.9(11) . . ?
C15B C16B H16B 118.5 . . ?
C17B C16B H16B 118.5 . . ?
C18B C17B C16B 115.7(12) . . ?
C18B C17B C21B 123.9(12) . . ?
C16B C17B C21B 120.4(11) . . ?
O18B C18B C17B 118.3(13) . . ?
O18B C18B C19B 121.1(13) . . ?
C17B C18B C19B 120.5(13) . . ?
C18B O18B H18B 109.4 . . ?
C20B C19B C18B 121.8(12) . . ?
C20B C19B H19B 119.1 . . ?
C18B C19B H19B 119.1 . . ?
O20B C20B C19B 120.4(14) . . ?
O20B C20B C15B 120.0(14) . . ?
C19B C20B C15B 119.4(14) . . ?
C20B O20B H20B 109.5 . . ?
C37B C21B C17B 111.8(12) . . ?
C37B C21B C22B 117.9(13) . . ?
C17B C21B C22B 108.4(11) . . ?
C37B C21B H21B 106 . . ?
C17B C21B H21B 106 . . ?
C22B C21B H21B 106 . . ?
C27B C22B C23B 116.4(14) . . ?
C27B C22B C21B 121.9(14) . . ?
C23B C22B C21B 121.7(14) . . ?
C24B C23B C22B 122.9(14) . . ?
C24B C23B H23B 118.6 . . ?
C22B C23B H23B 118.6 . . ?
C23B C24B C25B 116.8(15) . . ?
C23B C24B C28B 122.5(13) . . ?
C25B C24B C28B 120.6(15) . . ?
C26B C25B C24B 123.9(15) . . ?
C26B C25B O25B 112.8(15) . . ?
C24B C25B O25B 123.4(15) . . ?
C25B O25B H25B 109.5 . . ?
C27B C26B C25B 119.1(16) . . ?
C27B C26B H26B 120.5 . . ?
C25B C26B H26B 120.4 . . ?
C26B C27B O27B 120.2(14) . . ?
C26B C27B C22B 120.8(15) . . ?
O27B C27B C22B 118.8(14) . . ?
C27B O27B H27B 109.5 . . ?
C1B C28B C24B 112.2(12) . . ?
C1B C28B C41B 112.0(12) . . ?
C24B C28B C41B 112.8(13) . . ?
C1B C28B H28B 106.5 . . ?
C24B C28B H28B 106.4 . . ?
C41B C28B H28B 106.4 . . ?
C30B C29B C7B 114.2(12) . . ?
C30B C29B H29C 108.7 . . ?
C7B C29B H29C 108.7 . . ?
C30B C29B H29D 108.7 . . ?
C7B C29B H29D 108.7 . . ?
H29C C29B H29D 107.6 . . ?
C31B C30B C29B 117.8(14) . . ?
C31B C30B H30C 107.9 . . ?
C29B C30B H30C 107.9 . . ?
C31B C30B H30D 107.9 . . ?
C29B C30B H30D 107.9 . . ?
H30C C30B H30D 107.2 . . ?
C30B C31B C32B 118.7(17) . . ?
C30B C31B H31E 107.6 . . ?
C32B C31B H31E 107.6 . . ?
C30B C31B H31F 107.7 . . ?
C32B C31B H31F 107.6 . . ?
H31E C31B H31F 107.1 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.4 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B C33B C14B 111.9(12) . . ?
C34B C33B H33C 109.2 . . ?
C14B C33B H33C 109.2 . . ?
C34B C33B H33D 109.2 . . ?
C14B C33B H33D 109.2 . . ?
H33C C33B H33D 107.9 . . ?
C35B C34B C33B 116.0(15) . . ?
C35B C34B H34C 108.3 . . ?
C33B C34B H34C 108.3 . . ?
C35B C34B H34D 108.3 . . ?
C33B C34B H34D 108.3 . . ?
H34C C34B H34D 107.4 . . ?
C34B C35B C36B 118.7(16) . . ?
C34B C35B H35C 107.6 . . ?
C36B C35B H35C 107.6 . . ?
C34B C35B H35D 107.6 . . ?
C36B C35B H35D 107.7 . . ?
H35C C35B H35D 107.1 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C21B C37B C38B 112.3(13) . . ?
C21B C37B H37C 109.1 . . ?
C38B C37B H37C 109.1 . . ?
C21B C37B H37D 109.1 . . ?
C38B C37B H37D 109.1 . . ?
H37C C37B H37D 107.9 . . ?
C37B C38B C39B 112.9(13) . . ?
C37B C38B H38C 109 . . ?
C39B C38B H38C 109 . . ?
C37B C38B H38D 109 . . ?
C39B C38B H38D 109 . . ?
H38C C38B H38D 107.8 . . ?
C40B C39B C38B 110.6(13) . . ?
C40B C39B H39C 109.5 . . ?
C38B C39B H39C 109.5 . . ?
C40B C39B H39D 109.5 . . ?
C38B C39B H39D 109.5 . . ?
H39C C39B H39D 108.1 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C28B C41B C42B 109.6(13) . . ?
C28B C41B H41C 109.7 . . ?
C42B C41B H41C 109.7 . . ?
C28B C41B H41D 109.8 . . ?
C42B C41B H41D 109.8 . . ?
H41C C41B H41D 108.2 . . ?
C41B C42B C43B 112.1(13) . . ?
C41B C42B H42C 109.2 . . ?
C43B C42B H42C 109.2 . . ?
C41B C42B H42D 109.2 . . ?
C43B C42B H42D 109.2 . . ?
H42C C42B H42D 107.9 . . ?
C44B C43B C42B 109.2(14) . . ?
C44B C43B H43C 109.9 . . ?
C42B C43B H43C 109.8 . . ?
C44B C43B H43D 109.8 . . ?
C42B C43B H43D 109.8 . . ?
H43C C43B H43D 108.3 . . ?
C43B C44B H44D 109.4 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C3CC N1 C1CC 110.4(8) . . ?
C3CC N1 C2CB 148(2) . . ?
C1CC N1 C2CB 100(2) . . ?
C3CC N1 C3CB 54.9(15) . . ?
C1CC N1 C3CB 103(2) . . ?
C2CB N1 C3CB 110.3(8) . . ?
C3CC N1 C2CC 110.1(8) . . ?
C1CC N1 C2CC 109.8(8) . . ?
C2CB N1 C2CC 65.6(16) . . ?
C3CB N1 C2CC 147(2) . . ?
C3CC N1 C1CB 102(2) . . ?
C1CC N1 C1CB 15(2) . . ?
C2CB N1 C1CB 109.4(8) . . ?
C3CB N1 C1CB 109.6(8) . . ?
C2CC N1 C1CB 102(2) . . ?
C3CC N1 C4CB 60.6(17) . . ?
C1CC N1 C4CB 125(2) . . ?
C2CB N1 C4CB 108.9(8) . . ?
C3CB N1 C4CB 109.0(8) . . ?
C2CC N1 C4CB 49.6(17) . . ?
C1CB N1 C4CB 109.5(8) . . ?
C3CC N1 C4CC 109.1(8) . . ?
C1CC N1 C4CC 108.9(8) . . ?
C2CB N1 C4CC 50.2(16) . . ?
C3CB N1 C4CC 60.1(16) . . ?
C2CC N1 C4CC 108.5(8) . . ?
C1CB N1 C4CC 124(2) . . ?
C4CB N1 C4CC 126(2) . . ?
N1 C1CB H1C1 109.5 . . ?
N1 C1CB H1C2 109.5 . . ?
H1C1 C1CB H1C2 109.5 . . ?
N1 C1CB H1C3 109.5 . . ?
H1C1 C1CB H1C3 109.5 . . ?
H1C2 C1CB H1C3 109.5 . . ?
N1 C2CB H2C1 109.5 . . ?
N1 C2CB H2C2 109.5 . . ?
H2C1 C2CB H2C2 109.5 . . ?
N1 C2CB H2C3 109.5 . . ?
H2C1 C2CB H2C3 109.5 . . ?
H2C2 C2CB H2C3 109.5 . . ?
N1 C3CB H3C1 109.5 . . ?
N1 C3CB H3C2 109.4 . . ?
H3C1 C3CB H3C2 109.5 . . ?
N1 C3CB H3C3 109.5 . . ?
H3C1 C3CB H3C3 109.5 . . ?
H3C2 C3CB H3C3 109.5 . . ?
N1 C4CB H4C1 109.4 . . ?
N1 C4CB H4C2 109.5 . . ?
H4C1 C4CB H4C2 109.5 . . ?
N1 C4CB H4C3 109.5 . . ?
H4C1 C4CB H4C3 109.5 . . ?
H4C2 C4CB H4C3 109.5 . . ?
N1 C1CC H1C4 109.5 . . ?
N1 C1CC H1C5 109.5 . . ?
H1C4 C1CC H1C5 109.5 . . ?
N1 C1CC H1C6 109.5 . . ?
H1C4 C1CC H1C6 109.5 . . ?
H1C5 C1CC H1C6 109.5 . . ?
N1 C2CC H2C4 109.5 . . ?
N1 C2CC H2C5 109.5 . . ?
H2C4 C2CC H2C5 109.5 . . ?
N1 C2CC H2C6 109.5 . . ?
H2C4 C2CC H2C6 109.5 . . ?
H2C5 C2CC H2C6 109.5 . . ?
N1 C3CC H3C4 109.5 . . ?
N1 C3CC H3C5 109.5 . . ?
H3C4 C3CC H3C5 109.5 . . ?
N1 C3CC H3C6 109.5 . . ?
H3C4 C3CC H3C6 109.5 . . ?
H3C5 C3CC H3C6 109.5 . . ?
N1 C4CC H4C4 109.5 . . ?
N1 C4CC H4C5 109.5 . . ?
H4C4 C4CC H4C5 109.5 . . ?
N1 C4CC H4C6 109.5 . . ?
H4C4 C4CC H4C6 109.5 . . ?
H4C5 C4CC H4C6 109.5 . . ?
C2M O1M H1M 109.5 . . ?
O1M C2M H2MA 109.5 . . ?
O1M C2M H2MB 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
O1M C2M H2MC 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C4M O3M H3M 109.5 . . ?
O3M C4M H4MA 109.5 . . ?
O3M C4M H4MB 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
O3M C4M H4MC 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
C6M O5M H5M 109.5 . . ?
O5M C6M H6MA 109.5 . . ?
O5M C6M H6MB 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
O5M C6M H6MC 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
C8M O7M H7M 109.5 . . ?
O7M C8M H8MA 109.5 . . ?
O7M C8M H8MB 109.5 . . ?
H8MA C8M H8MB 109.5 . . ?
O7M C8M H8MC 109.4 . . ?
H8MA C8M H8MC 109.5 . . ?
H8MB C8M H8MC 109.5 . . ?
C10M O9M H9M 109.4 . . ?
O9M C10M H10A 109.4 . . ?
O9M C10M H10B 109.5 . . ?
H10A C10M H10B 109.5 . . ?
O9M C10M H10C 109.4 . . ?
H10A C10M H10C 109.5 . . ?
H10B C10M H10C 109.5 . . ?
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
C1 C6 1.39(2) . ?
C1 C2 1.40(2) . ?
C1 C28 1.51(2) . ?
O4 C4 1.373(19) . ?
O4 H4 0.84 . ?
C2 C3 1.31(2) . ?
C2 H2 0.95 . ?
C3 C4 1.40(2) . ?
C3 C7 1.54(2) . ?
C4 C5 1.41(2) . ?
C5 C6 1.40(2) . ?
C5 H5 0.95 . ?
C6 O6 1.386(17) . ?
O6 H6 0.84 . ?
C7 C29 1.533(19) . ?
C7 C8 1.60(2) . ?
C7 H7 1 . ?
C8 C9 1.36(2) . ?
C8 C13A 1.41(2) . ?
C9 C10 1.38(2) . ?
C9 H9 0.95 . ?
C10 C11 1.45(2) . ?
C10 C14 1.48(2) . ?
C11 O11 1.364(17) . ?
C11 C12 1.40(2) . ?
O11 H11 0.84 . ?
C12 C13A 1.34(2) . ?
C12 H12 0.95 . ?
C13A O13 1.412(19) . ?
O13 H13 0.84 . ?
C14 C15 1.48(2) . ?
C14 C33 1.545(19) . ?
C14 H14 1 . ?
C15 C20 1.33(2) . ?
C15 C16 1.43(2) . ?
C16 C17 1.42(2) . ?
C16 H16 0.95 . ?
C17 C18 1.37(2) . ?
C17 C21 1.51(2) . ?
C18 O18 1.365(17) . ?
C18 C19 1.38(2) . ?
O18 H18 0.84 . ?
C19 C20 1.39(2) . ?
C19 H19 0.95 . ?
C20 O20 1.376(17) . ?
O20 H20 0.84 . ?
C21 C22 1.491(19) . ?
C21 C37 1.55(2) . ?
C21 H21 1 . ?
C22 C23 1.37(2) . ?
C22 C27 1.42(2) . ?
C23 C24 1.40(2) . ?
C23 H23 0.95 . ?
C24 C25 1.38(2) . ?
C24 C28 1.593(19) . ?
C25 C26 1.36(2) . ?
C25 O25 1.399(18) . ?
O25 H25 0.84 . ?
C26 C27 1.39(2) . ?
C26 H26 0.95 . ?
C27 O27 1.371(17) . ?
O27 H27 0.84 . ?
C28 C41 1.50(2) . ?
C28 H28 1 . ?
C29 C30 1.526(19) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.47(2) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.50(2) . ?
C31 H31B 0.99 . ?
C31 H31C 0.99 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.532(19) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.53(2) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.51(3) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 1.037 . ?
C36 H36B 0.9312 . ?
C36 H36C 0.943 . ?
C37 C38 1.59(2) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.51(2) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.53(2) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.48(2) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.49(2) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.49(2) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C1B C2B 1.40(2) . ?
C1B C6B 1.44(2) . ?
C1B C28B 1.487(19) . ?
C2B C3B 1.35(2) . ?
C2B H2B 0.95 . ?
C3B C4B 1.36(2) . ?
C3B C7B 1.59(2) . ?
C4B O4B 1.344(18) . ?
C4B C5B 1.41(2) . ?
O4B H4B 0.84 . ?
C5B C6B 1.38(2) . ?
C5B H5B 0.95 . ?
C6B O6B 1.380(17) . ?
O6B H6B 0.84 . ?
C7B C8B 1.53(2) . ?
C7B C29B 1.528(19) . ?
C7B H7B 1 . ?
C8B C13B 1.37(2) . ?
C8B C9B 1.40(2) . ?
C9B C10B 1.34(2) . ?
C9B H9B 0.95 . ?
C10B C11B 1.38(2) . ?
C10B C14B 1.507(19) . ?
C11B C12B 1.41(2) . ?
C11B O11B 1.414(19) . ?
O11B H11B 0.84 . ?
C12B C13B 1.36(2) . ?
C12B H12B 0.95 . ?
C13B O13B 1.399(18) . ?
O13B H13B 0.84 . ?
C14B C15B 1.52(2) . ?
C14B C33B 1.61(2) . ?
C14B H14B 1 . ?
C15B C16B 1.374(19) . ?
C15B C20B 1.37(2) . ?
C16B C17B 1.433(19) . ?
C16B H16B 0.95 . ?
C17B C18B 1.380(19) . ?
C17B C21B 1.538(19) . ?
C18B O18B 1.378(16) . ?
C18B C19B 1.41(2) . ?
O18B H18B 0.84 . ?
C19B C20B 1.36(2) . ?
C19B H19B 0.95 . ?
C20B O20B 1.366(17) . ?
O20B H20B 0.84 . ?
C21B C37B 1.50(2) . ?
C21B C22B 1.54(2) . ?
C21B H21B 1 . ?
C22B C27B 1.42(2) . ?
C22B C23B 1.43(2) . ?
C23B C24B 1.35(2) . ?
C23B H23B 0.95 . ?
C24B C25B 1.37(2) . ?
C24B C28B 1.51(2) . ?
C25B C26B 1.37(2) . ?
C25B O25B 1.423(18) . ?
O25B H25B 0.84 . ?
C26B C27B 1.35(2) . ?
C26B H26B 0.95 . ?
C27B O27B 1.409(19) . ?
O27B H27B 0.84 . ?
C28B C41B 1.52(2) . ?
C28B H28B 1 . ?
C29B C30B 1.46(2) . ?
C29B H29C 0.99 . ?
C29B H29D 0.99 . ?
C30B C31B 1.39(2) . ?
C30B H30C 0.99 . ?
C30B H30D 0.99 . ?
C31B C32B 1.55(2) . ?
C31B H31E 0.99 . ?
C31B H31F 0.99 . ?
C32B H32D 0.98 . ?
C32B H32E 0.98 . ?
C32B H32F 0.98 . ?
C33B C34B 1.50(2) . ?
C33B H33C 0.99 . ?
C33B H33D 0.99 . ?
C34B C35B 1.39(2) . ?
C34B H34C 0.99 . ?
C34B H34D 0.99 . ?
C35B C36B 1.55(3) . ?
C35B H35C 0.99 . ?
C35B H35D 0.99 . ?
C36B H36D 0.98 . ?
C36B H36E 0.98 . ?
C36B H36F 0.98 . ?
C37B C38B 1.51(2) . ?
C37B H37C 0.99 . ?
C37B H37D 0.99 . ?
C38B C39B 1.61(2) . ?
C38B H38C 0.99 . ?
C38B H38D 0.99 . ?
C39B C40B 1.53(2) . ?
C39B H39C 0.99 . ?
C39B H39D 0.99 . ?
C40B H40D 0.98 . ?
C40B H40E 0.98 . ?
C40B H40F 0.98 . ?
C41B C42B 1.57(2) . ?
C41B H41C 0.99 . ?
C41B H41D 0.99 . ?
C42B C43B 1.60(2) . ?
C42B H42C 0.99 . ?
C42B H42D 0.99 . ?
C43B C44B 1.51(2) . ?
C43B H43C 0.99 . ?
C43B H43D 0.99 . ?
C44B H44D 0.98 . ?
C44B H44E 0.98 . ?
C44B H44F 0.98 . ?
N1 C3CC 1.517(9) . ?
N1 C1CC 1.521(9) . ?
N1 C2CB 1.522(9) . ?
N1 C3CB 1.522(9) . ?
N1 C2CC 1.524(9) . ?
N1 C1CB 1.524(9) . ?
N1 C4CB 1.530(9) . ?
N1 C4CC 1.536(9) . ?
C1CB H1C1 0.98 . ?
C1CB H1C2 0.98 . ?
C1CB H1C3 0.98 . ?
C2CB H2C1 0.98 . ?
C2CB H2C2 0.98 . ?
C2CB H2C3 0.98 . ?
C3CB H3C1 0.98 . ?
C3CB H3C2 0.98 . ?
C3CB H3C3 0.98 . ?
C4CB H4C1 0.98 . ?
C4CB H4C2 0.98 . ?
C4CB H4C3 0.98 . ?
C1CC H1C4 0.98 . ?
C1CC H1C5 0.98 . ?
C1CC H1C6 0.98 . ?
C2CC H2C4 0.98 . ?
C2CC H2C5 0.98 . ?
C2CC H2C6 0.98 . ?
C3CC H3C4 0.98 . ?
C3CC H3C5 0.98 . ?
C3CC H3C6 0.98 . ?
C4CC H4C4 0.98 . ?
C4CC H4C5 0.98 . ?
C4CC H4C6 0.98 . ?
O1M C2M 1.420(19) . ?
O1M H1M 0.84 . ?
C2M H2MA 0.98 . ?
C2M H2MB 0.98 . ?
C2M H2MC 0.98 . ?
O3M C4M 1.30(3) . ?
O3M H3M 0.84 . ?
C4M H4MA 0.98 . ?
C4M H4MB 0.98 . ?
C4M H4MC 0.98 . ?
O5M C6M 1.32(2) . ?
O5M H5M 0.84 . ?
C6M H6MA 0.98 . ?
C6M H6MB 0.98 . ?
C6M H6MC 0.98 . ?
O7M C8M 1.390(19) . ?
O7M H7M 0.84 . ?
C8M H8MA 0.98 . ?
C8M H8MB 0.98 . ?
C8M H8MC 0.98 . ?
O9M C10M 1.24(4) . ?
O9M H9M 0.84 . ?
C10M H10A 0.98 . ?
C10M H10B 0.98 . ?
C10M H10C 0.98 . ?
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
O4 H4 O1W 0.84 1.74 2.57(2) 169.2 .
O6 H6 O3W 0.84 1.84 2.656(15) 164.5 .
O11 H11 O20 0.84 1.88 2.704(15) 167.5 .
O13 H13 O4 0.84 2.18 2.730(16) 122.6 .
O18 H18 O27 0.84 1.86 2.699(16) 177.2 .
O20 H20 O2W 0.84 1.88 2.699(16) 164.2 .
O25 H25 O6 0.84 1.91 2.730(15) 165.7 .
O27 H27 O5M 0.84 1.92 2.744(15) 165.3 .
O4B H4B O1M 0.84 1.83 2.656(15) 166.6 .
O6B H6B O3M 0.84 1.81 2.646(16) 175 .
O13B H13B O4B 0.84 1.85 2.669(16) 166.1 .
O18B H18B O27B 0.84 1.87 2.650(15) 153 .
O20B H20B O7M 0.84 1.82 2.634(17) 164.1 .
O27B H27B O9M 0.84 2.3 3.08(3) 156 .
O1M H1M O13 0.84 1.9 2.725(16) 167.7 .
O3M H3M O11 0.84 2.21 2.702(17) 117.7 .
O5M H5M O18B 0.84 2.15 2.651(14) 117.7 .
O7M H7M O25 0.84 1.93 2.682(16) 149.2 .
O9M H9M O18 0.84 1.73 2.57(3) 177.2 .
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 4(2) . . . . ?
C28 C1 C2 C3 -179.3(15) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C1 C2 C3 C7 178.0(15) . . . . ?
C2 C3 C4 O4 179.1(14) . . . . ?
C7 C3 C4 O4 0(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C7 C3 C4 C5 -177.4(14) . . . . ?
O4 C4 C5 C6 177.4(14) . . . . ?
C3 C4 C5 C6 -5(2) . . . . ?
C2 C1 C6 O6 177.5(13) . . . . ?
C28 C1 C6 O6 0(2) . . . . ?
C2 C1 C6 C5 -8(2) . . . . ?
C28 C1 C6 C5 175.3(13) . . . . ?
C4 C5 C6 C1 8(2) . . . . ?
C4 C5 C6 O6 -176.7(13) . . . . ?
C2 C3 C7 C29 -41(2) . . . . ?
C4 C3 C7 C29 137.5(15) . . . . ?
C2 C3 C7 C8 85.5(18) . . . . ?
C4 C3 C7 C8 -95.6(17) . . . . ?
C29 C7 C8 C9 36.2(17) . . . . ?
C3 C7 C8 C9 -89.8(15) . . . . ?
C29 C7 C8 C13A -142.3(13) . . . . ?
C3 C7 C8 C13A 91.8(14) . . . . ?
C13A C8 C9 C10 -0.3(18) . . . . ?
C7 C8 C9 C10 -178.7(12) . . . . ?
C8 C9 C10 C11 1.6(18) . . . . ?
C8 C9 C10 C14 179.4(14) . . . . ?
C9 C10 C11 O11 179.4(12) . . . . ?
C14 C10 C11 O11 2(2) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C14 C10 C11 C12 -179.3(14) . . . . ?
O11 C11 C12 C13A 179.2(14) . . . . ?
C10 C11 C12 C13A 0(2) . . . . ?
C11 C12 C13A C8 1(2) . . . . ?
C11 C12 C13A O13 -179.5(13) . . . . ?
C9 C8 C13A C12 -1(2) . . . . ?
C7 C8 C13A C12 177.1(12) . . . . ?
C9 C8 C13A O13 179.6(12) . . . . ?
C7 C8 C13A O13 -1.9(19) . . . . ?
C9 C10 C14 C15 91.2(16) . . . . ?
C11 C10 C14 C15 -91.2(16) . . . . ?
C9 C10 C14 C33 -38.3(19) . . . . ?
C11 C10 C14 C33 139.3(13) . . . . ?
C10 C14 C15 C20 93.8(18) . . . . ?
C33 C14 C15 C20 -137.8(15) . . . . ?
C10 C14 C15 C16 -87.7(16) . . . . ?
C33 C14 C15 C16 40.8(19) . . . . ?
C20 C15 C16 C17 -1(2) . . . . ?
C14 C15 C16 C17 -179.6(14) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C15 C16 C17 C21 -178.6(13) . . . . ?
C16 C17 C18 O18 178.4(13) . . . . ?
C21 C17 C18 O18 0(2) . . . . ?
C16 C17 C18 C19 -4(2) . . . . ?
C21 C17 C18 C19 177.8(14) . . . . ?
O18 C18 C19 C20 -179.3(14) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
C16 C15 C20 O20 180.0(12) . . . . ?
C14 C15 C20 O20 -1(2) . . . . ?
C16 C15 C20 C19 0(2) . . . . ?
C14 C15 C20 C19 178.6(15) . . . . ?
C18 C19 C20 C15 -1(2) . . . . ?
C18 C19 C20 O20 179.1(13) . . . . ?
C18 C17 C21 C22 -93.3(18) . . . . ?
C16 C17 C21 C22 88.2(17) . . . . ?
C18 C17 C21 C37 136.1(16) . . . . ?
C16 C17 C21 C37 -42.4(19) . . . . ?
C17 C21 C22 C23 -91.2(16) . . . . ?
C37 C21 C22 C23 39.5(18) . . . . ?
C17 C21 C22 C27 86.3(18) . . . . ?
C37 C21 C22 C27 -143.1(14) . . . . ?
C27 C22 C23 C24 1.3(18) . . . . ?
C21 C22 C23 C24 178.9(13) . . . . ?
C22 C23 C24 C25 -2.5(19) . . . . ?
C22 C23 C24 C28 178.1(13) . . . . ?
C23 C24 C25 C26 5(2) . . . . ?
C28 C24 C25 C26 -175.9(12) . . . . ?
C23 C24 C25 O25 177.7(12) . . . . ?
C28 C24 C25 O25 -3(2) . . . . ?
C24 C25 C26 C27 -6(2) . . . . ?
O25 C25 C26 C27 -179.4(14) . . . . ?
C25 C26 C27 O27 -176.8(15) . . . . ?
C25 C26 C27 C22 5(2) . . . . ?
C23 C22 C27 O27 179.2(12) . . . . ?
C21 C22 C27 O27 2(2) . . . . ?
C23 C22 C27 C26 -2(2) . . . . ?
C21 C22 C27 C26 -180.0(13) . . . . ?
C6 C1 C28 C41 -138.8(14) . . . . ?
C2 C1 C28 C41 44(2) . . . . ?
C6 C1 C28 C24 92.0(16) . . . . ?
C2 C1 C28 C24 -84.8(17) . . . . ?
C25 C24 C28 C41 140.9(14) . . . . ?
C23 C24 C28 C41 -39.7(18) . . . . ?
C25 C24 C28 C1 -90.4(16) . . . . ?
C23 C24 C28 C1 88.9(15) . . . . ?
C3 C7 C29 C30 -174.1(14) . . . . ?
C8 C7 C29 C30 61.1(17) . . . . ?
C7 C29 C30 C31 -176.8(15) . . . . ?
C29 C30 C31 C32 -177.1(17) . . . . ?
C10 C14 C33 C34 -65.2(17) . . . . ?
C15 C14 C33 C34 167.0(13) . . . . ?
C14 C33 C34 C35 178.2(16) . . . . ?
C33 C34 C35 C36 174.4(17) . . . . ?
C22 C21 C37 C38 61.1(17) . . . . ?
C17 C21 C37 C38 -168.6(13) . . . . ?
C21 C37 C38 C39 -173.7(15) . . . . ?
C37 C38 C39 C40 -179.2(17) . . . . ?
C1 C28 C41 C42 172.4(14) . . . . ?
C24 C28 C41 C42 -59.9(18) . . . . ?
C28 C41 C42 C43 -177.5(14) . . . . ?
C41 C42 C43 C44 172.3(18) . . . . ?
C6B C1B C2B C3B -1.6(18) . . . . ?
C28B C1B C2B C3B 178.3(13) . . . . ?
C1B C2B C3B C4B 4.0(19) . . . . ?
C1B C2B C3B C7B 177.9(13) . . . . ?
C2B C3B C4B O4B 177.8(12) . . . . ?
C7B C3B C4B O4B 4(2) . . . . ?
C2B C3B C4B C5B -3(2) . . . . ?
C7B C3B C4B C5B -176.8(12) . . . . ?
O4B C4B C5B C6B 178.6(14) . . . . ?
C3B C4B C5B C6B -1(2) . . . . ?
C4B C5B C6B O6B 180.0(14) . . . . ?
C4B C5B C6B C1B 3.4(19) . . . . ?
C2B C1B C6B C5B -2.1(19) . . . . ?
C28B C1B C6B C5B 178.0(12) . . . . ?
C2B C1B C6B O6B -179.0(11) . . . . ?
C28B C1B C6B O6B 1(2) . . . . ?
C2B C3B C7B C8B 85.6(15) . . . . ?
C4B C3B C7B C8B -100.4(14) . . . . ?
C2B C3B C7B C29B -42.5(16) . . . . ?
C4B C3B C7B C29B 131.5(13) . . . . ?
C29B C7B C8B C13B -147.5(14) . . . . ?
C3B C7B C8B C13B 88.1(17) . . . . ?
C29B C7B C8B C9B 30(2) . . . . ?
C3B C7B C8B C9B -93.9(17) . . . . ?
C13B C8B C9B C10B 1(3) . . . . ?
C7B C8B C9B C10B -177.0(15) . . . . ?
C8B C9B C10B C11B -2(3) . . . . ?
C8B C9B C10B C14B -177.6(15) . . . . ?
C9B C10B C11B C12B 2(2) . . . . ?
C14B C10B C11B C12B 178.5(14) . . . . ?
C9B C10B C11B O11B -176.7(16) . . . . ?
C14B C10B C11B O11B 0(2) . . . . ?
C10B C11B C12B C13B -2(3) . . . . ?
O11B C11B C12B C13B 176.8(15) . . . . ?
C11B C12B C13B C8B 2(3) . . . . ?
C11B C12B C13B O13B -178.7(15) . . . . ?
C9B C8B C13B C12B -1(2) . . . . ?
C7B C8B C13B C12B 177.3(15) . . . . ?
C9B C8B C13B O13B 179.4(15) . . . . ?
C7B C8B C13B O13B -2(2) . . . . ?
C9B C10B C14B C15B 88.6(18) . . . . ?
C11B C10B C14B C15B -87.1(17) . . . . ?
C9B C10B C14B C33B -37(2) . . . . ?
C11B C10B C14B C33B 146.9(14) . . . . ?
C10B C14B C15B C16B -76.9(16) . . . . ?
C33B C14B C15B C16B 49.5(16) . . . . ?
C10B C14B C15B C20B 98.6(15) . . . . ?
C33B C14B C15B C20B -134.9(13) . . . . ?
C20B C15B C16B C17B 5.5(18) . . . . ?
C14B C15B C16B C17B -179.0(12) . . . . ?
C15B C16B C17B C18B -3.8(17) . . . . ?
C15B C16B C17B C21B 176.3(13) . . . . ?
C16B C17B C18B O18B -177.8(11) . . . . ?
C21B C17B C18B O18B 2(2) . . . . ?
C16B C17B C18B C19B 1.7(19) . . . . ?
C21B C17B C18B C19B -178.4(12) . . . . ?
O18B C18B C19B C20B 178.1(13) . . . . ?
C17B C18B C19B C20B -1.4(19) . . . . ?
C18B C19B C20B O20B 177.2(14) . . . . ?
C18B C19B C20B C15B 3.0(19) . . . . ?
C16B C15B C20B O20B -179.2(12) . . . . ?
C14B C15B C20B O20B 5(2) . . . . ?
C16B C15B C20B C19B -5(2) . . . . ?
C14B C15B C20B C19B 179.4(12) . . . . ?
C18B C17B C21B C37B 131.5(14) . . . . ?
C16B C17B C21B C37B -48.6(16) . . . . ?
C18B C17B C21B C22B -96.9(16) . . . . ?
C16B C17B C21B C22B 83.0(15) . . . . ?
C37B C21B C22B C27B -147.0(15) . . . . ?
C17B C21B C22B C27B 84.8(17) . . . . ?
C37B C21B C22B C23B 30(2) . . . . ?
C17B C21B C22B C23B -97.8(16) . . . . ?
C27B C22B C23B C24B -1(2) . . . . ?
C21B C22B C23B C24B -178.7(14) . . . . ?
C22B C23B C24B C25B -2(2) . . . . ?
C22B C23B C24B C28B -177.7(14) . . . . ?
C23B C24B C25B C26B 2(2) . . . . ?
C28B C24B C25B C26B 178.0(15) . . . . ?
C23B C24B C25B O25B -178.1(14) . . . . ?
C28B C24B C25B O25B -2(2) . . . . ?
C24B C25B C26B C27B 1(3) . . . . ?
O25B C25B C26B C27B -178.7(14) . . . . ?
C25B C26B C27B O27B -179.2(15) . . . . ?
C25B C26B C27B C22B -4(2) . . . . ?
C23B C22B C27B C26B 4(2) . . . . ?
C21B C22B C27B C26B -178.0(14) . . . . ?
C23B C22B C27B O27B 179.3(14) . . . . ?
C21B C22B C27B O27B -3(2) . . . . ?
C2B C1B C28B C24B -82.8(17) . . . . ?
C6B C1B C28B C24B 97.2(16) . . . . ?
C2B C1B C28B C41B 45.2(18) . . . . ?
C6B C1B C28B C41B -134.8(15) . . . . ?
C23B C24B C28B C1B 93.8(18) . . . . ?
C25B C24B C28B C1B -81.8(18) . . . . ?
C23B C24B C28B C41B -34(2) . . . . ?
C25B C24B C28B C41B 150.7(15) . . . . ?
C8B C7B C29B C30B 174.5(14) . . . . ?
C3B C7B C29B C30B -62.8(16) . . . . ?
C7B C29B C30B C31B 170.0(16) . . . . ?
C29B C30B C31B C32B 179.4(17) . . . . ?
C10B C14B C33B C34B -169.0(13) . . . . ?
C15B C14B C33B C34B 63.2(16) . . . . ?
C14B C33B C34B C35B -176.5(16) . . . . ?
C33B C34B C35B C36B 179.4(17) . . . . ?
C17B C21B C37B C38B -59.5(16) . . . . ?
C22B C21B C37B C38B 173.9(13) . . . . ?
C21B C37B C38B C39B 166.2(14) . . . . ?
C37B C38B C39B C40B 176.3(15) . . . . ?
C1B C28B C41B C42B 65.1(16) . . . . ?
C24B C28B C41B C42B -167.2(12) . . . . ?
C28B C41B C42B C43B -174.0(13) . . . . ?
C41B C42B C43B C44B -179.1(15) . . . . ?
