#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052528.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_7052528
loop_
_publ_author_name
'Mansikkamäki, Heidi'
'Nissinen, Maija'
'Schalley, Christoph A.'
'Rissanen, Kari'
_publ_section_title
;
 Self-assembling resorcinarene capsules: solid and gas phase studies on
 encapsulation of small alkyl ammonium cations
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              88
_journal_paper_doi               10.1039/b207875a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C92 H132 Br N O20'
_chemical_formula_weight         1651.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.6801(5)
_cell_angle_beta                 91.0839(5)
_cell_angle_gamma                117.2219(5)
_cell_formula_units_Z            1
_cell_length_a                   13.3833(2)
_cell_length_b                   13.7536(2)
_cell_length_c                   14.4512(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2230.35(7)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       collect
_computing_data_reduction        Denzo-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12083
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.8790
_exptl_absorpt_correction_T_min  0.8573
_exptl_absorpt_correction_type   'not used'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0653
_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)+(0.1172P)²+0.7021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                5376
_reflns_number_total             7741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207875a.txt
_cod_data_source_block           4(3)2Br4EtOH
_cod_database_code               7052528
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.5000 1.0000 1.0000 0.0269(2) Uani 1 2 d S . .
O4 O 0.3097(3) 0.7788(2) 0.8221(2) 0.0488(9) Uani 1 1 d . . .
H4 H 0.3598 0.8348 0.8684 0.073 Uiso 1 1 calc R . .
O6 O 0.4291(4) 0.5745(3) 0.9754(3) 0.0746(14) Uani 1 1 d . . .
H6 H 0.3915 0.5170 0.9934 0.112 Uiso 1 1 calc R . .
C3 C 0.2373(3) 0.5769(3) 0.7454(3) 0.0224(8) Uani 1 1 d . . .
C2 C 0.2356(3) 0.4753(3) 0.7482(3) 0.0221(8) Uani 1 1 d . . .
H2 H 0.1884 0.4056 0.6958 0.026 Uiso 1 1 calc R . .
C1 C 0.2976(3) 0.4693(3) 0.8216(3) 0.0268(9) Uani 1 1 d . . .
C4 C 0.3053(4) 0.6762(3) 0.8240(3) 0.0345(11) Uani 1 1 d . . .
C6 C 0.3629(4) 0.5711(4) 0.8995(3) 0.0456(13) Uani 1 1 d . . .
C5 C 0.3675(5) 0.6752(4) 0.9000(4) 0.0517(14) Uani 1 1 d . . .
H5 H 0.4135 0.7448 0.9529 0.062 Uiso 1 1 calc R . .
C7 C 0.1701(3) 0.5783(3) 0.6603(3) 0.0229(9) Uani 1 1 d . . .
H7 H 0.2070 0.6603 0.6607 0.027 Uiso 1 1 calc R . .
C8 C 0.0481(3) 0.5457(3) 0.6754(3) 0.0214(8) Uani 1 1 d . . .
C9 C -0.0389(3) 0.4310(3) 0.6435(3) 0.0206(8) Uani 1 1 d . . .
H9 H -0.0194 0.3728 0.6119 0.025 Uiso 1 1 calc R . .
C10 C -0.1518(3) 0.3954(3) 0.6542(3) 0.0214(8) Uani 1 1 d . . .
C11 C -0.1774(3) 0.4821(3) 0.7033(3) 0.0323(10) Uani 1 1 d . . .
O11 O -0.2869(2) 0.4554(2) 0.7172(3) 0.0479(9) Uani 1 1 d . . .
H11 H -0.3178 0.3929 0.7294 0.072 Uiso 1 1 calc R . .
C12 C -0.0938(4) 0.5972(4) 0.7363(4) 0.0437(12) Uani 1 1 d . . .
H12 H -0.1131 0.6552 0.7688 0.052 Uiso 1 1 calc R . .
C13 C 0.0175(4) 0.6293(3) 0.7227(3) 0.0334(10) Uani 1 1 d . . .
O13 O 0.0944(3) 0.7461(2) 0.7583(3) 0.0572(10) Uani 1 1 d . . .
H13 H 0.1601 0.7555 0.7722 0.086 Uiso 1 1 calc R . .
C14 C -0.2437(3) 0.2688(3) 0.6136(3) 0.0242(9) Uani 1 1 d . . .
H14 H -0.3179 0.2682 0.6020 0.029 Uiso 1 1 calc R . .
C15 C -0.2542(3) 0.2069(3) 0.6880(3) 0.0246(9) Uani 1 1 d . . .
C16 C -0.1865(3) 0.1564(3) 0.6974(3) 0.0240(9) Uani 1 1 d . . .
H16 H -0.1306 0.1632 0.6565 0.029 Uiso 1 1 calc R . .
C17 C -0.1955(3) 0.0969(3) 0.7624(3) 0.0250(9) Uani 1 1 d . . .
C18 C -0.2767(4) 0.0894(3) 0.8222(3) 0.0314(10) Uani 1 1 d . . .
O18 O -0.2862(3) 0.0312(3) 0.8883(3) 0.0488(9) Uani 1 1 d . . .
H18 H -0.3378 0.0319 0.9203 0.073 Uiso 1 1 calc R . .
C19 C -0.3450(4) 0.1394(4) 0.8179(3) 0.0368(11) Uani 1 1 d . . .
H19 H -0.3992 0.1343 0.8604 0.044 Uiso 1 1 calc R . .
C20 C -0.3338(4) 0.1974(3) 0.7507(3) 0.0324(10) Uani 1 1 d . . .
O20 O -0.4025(3) 0.2463(3) 0.7458(3) 0.0485(9) Uani 1 1 d . . .
H20 H -0.4485 0.2314 0.7850 0.073 Uiso 1 1 calc R . .
C21 C -0.1189(3) 0.0439(3) 0.7710(3) 0.0284(9) Uani 1 1 d . . .
H21 H -0.1588 -0.0157 0.8031 0.034 Uiso 1 1 calc R . .
C22 C -0.0060(3) 0.1338(3) 0.8390(3) 0.0295(10) Uani 1 1 d . . .
C23 C 0.0876(3) 0.2035(3) 0.8039(3) 0.0260(9) Uani 1 1 d . . .
H23 H 0.0780 0.1943 0.7361 0.031 Uiso 1 1 calc R . .
C24 C 0.1934(3) 0.2853(3) 0.8613(3) 0.0275(9) Uani 1 1 d . . .
C25 C 0.2038(4) 0.2976(5) 0.9602(4) 0.0536(14) Uani 1 1 d . . .
O25 O 0.3064(3) 0.3797(4) 1.0211(3) 0.0798(14) Uani 1 1 d . . .
H25 H 0.3102 0.3644 1.0729 0.120 Uiso 1 1 calc R . .
C26 C 0.1136(5) 0.2302(6) 0.9984(4) 0.078(2) Uani 1 1 d . . .
H26 H 0.1234 0.2392 1.0661 0.093 Uiso 1 1 calc R . .
C27 C 0.0094(4) 0.1498(5) 0.9384(4) 0.0565(14) Uani 1 1 d . . .
O27 O -0.0747(3) 0.0882(5) 0.9833(3) 0.0966(17) Uani 1 1 d . . .
H27 H -0.1364 0.0469 0.9431 0.145 Uiso 1 1 calc R . .
C28 C 0.2944(3) 0.3560(3) 0.8182(3) 0.0250(9) Uani 1 1 d . . .
H28 H 0.3652 0.3774 0.8620 0.030 Uiso 1 1 calc R . .
C29 C 0.1775(3) 0.5044(3) 0.5603(3) 0.0251(9) Uani 1 1 d . . .
H29A H 0.1473 0.4235 0.5593 0.030 Uiso 1 1 calc R . .
H29B H 0.1288 0.5038 0.5075 0.030 Uiso 1 1 calc R . .
C30 C 0.2990(4) 0.5492(4) 0.5396(3) 0.0347(10) Uani 1 1 d . . .
H30A H 0.3166 0.6117 0.5115 0.042 Uiso 1 1 calc R . .
H30B H 0.3526 0.5832 0.6023 0.042 Uiso 1 1 calc R . .
C31 C 0.3188(4) 0.4574(4) 0.4703(4) 0.0481(12) Uani 1 1 d . . .
H31A H 0.3108 0.3998 0.5010 0.072 Uiso 1 1 calc R . .
H31B H 0.3958 0.4931 0.4552 0.072 Uiso 1 1 calc R . .
H31C H 0.2625 0.4193 0.4097 0.072 Uiso 1 1 calc R . .
C32 C -0.2265(4) 0.2051(3) 0.5134(3) 0.0304(10) Uani 1 1 d . . .
H32A H -0.2089 0.2549 0.4718 0.036 Uiso 1 1 calc R . .
H32B H -0.1598 0.1939 0.5239 0.036 Uiso 1 1 calc R . .
C33 C -0.3289(4) 0.0882(4) 0.4587(4) 0.0486(13) Uani 1 1 d . . .
H33A H -0.3044 0.0444 0.4059 0.058 Uiso 1 1 calc R . .
H33B H -0.3560 0.0441 0.5047 0.058 Uiso 1 1 calc R . .
C34 C -0.4269(5) 0.0954(5) 0.4141(5) 0.084(2) Uani 1 1 d . . .
H34A H -0.4574 0.1310 0.4664 0.125 Uiso 1 1 calc R . .
H34B H -0.4869 0.0173 0.3756 0.125 Uiso 1 1 calc R . .
H34C H -0.3999 0.1427 0.3713 0.125 Uiso 1 1 calc R . .
C35 C -0.1041(4) -0.0209(3) 0.6699(3) 0.0336(10) Uani 1 1 d . . .
H35A H -0.1802 -0.0731 0.6277 0.040 Uiso 1 1 calc R . .
H35B H -0.0585 0.0364 0.6382 0.040 Uiso 1 1 calc R . .
C36 C -0.0460(5) -0.0917(4) 0.6765(4) 0.0526(14) Uani 1 1 d . . .
H36A H 0.0280 -0.0404 0.7218 0.063 Uiso 1 1 calc R . .
H36B H -0.0940 -0.1522 0.7043 0.063 Uiso 1 1 calc R . .
C37 C -0.0256(5) -0.1490(5) 0.5780(5) 0.0751(19) Uani 1 1 d . . .
H37A H -0.0984 -0.1980 0.5321 0.113 Uiso 1 1 calc R . .
H37B H 0.0080 -0.1968 0.5859 0.113 Uiso 1 1 calc R . .
H37C H 0.0266 -0.0893 0.5523 0.113 Uiso 1 1 calc R . .
C38 C 0.2974(3) 0.2848(3) 0.7153(3) 0.0270(9) Uani 1 1 d . . .
H38A H 0.2869 0.2093 0.7170 0.032 Uiso 1 1 calc R . .
H38B H 0.2325 0.2691 0.6686 0.032 Uiso 1 1 calc R . .
C39 C 0.4075(4) 0.3441(3) 0.6778(3) 0.0329(10) Uani 1 1 d . . .
H39A H 0.4136 0.4150 0.6682 0.039 Uiso 1 1 calc R . .
H39B H 0.4732 0.3681 0.7279 0.039 Uiso 1 1 calc R . .
C40 C 0.4136(4) 0.2669(4) 0.5822(4) 0.0447(12) Uani 1 1 d . . .
H40A H 0.4115 0.1984 0.5920 0.067 Uiso 1 1 calc R . .
H40B H 0.4849 0.3097 0.5603 0.067 Uiso 1 1 calc R . .
H40C H 0.3486 0.2425 0.5324 0.067 Uiso 1 1 calc R . .
N1 N 0.0000 0.5000 1.0000 0.0387(13) Uani 1 2 d S . .
C50 C 0.070(4) 0.594(3) 1.101(3) 0.130(13) Uiso 0.25 1 d P . .
C51 C -0.027(3) 0.452(3) 1.080(2) 0.193(11) Uiso 0.50 1 d P . .
C52 C 0.008(3) 0.616(3) 1.016(3) 0.211(12) Uiso 0.50 1 d P . .
C53 C -0.019(3) 0.557(2) 1.097(2) 0.081(8) Uiso 0.25 1 d P . .
C54 C 0.129(3) 0.546(3) 1.018(3) 0.232(14) Uiso 0.50 1 d P . .
O60 O 0.5531(2) 0.7781(2) 1.1285(2) 0.0409(8) Uani 1 1 d . . .
H60 H 0.5188 0.7157 1.0812 0.061 Uiso 0.450(12) 1 calc PR A 1
H60' H 0.5471 0.7436 1.0687 0.061 Uiso 0.550(12) 1 calc PR A 2
C61 C 0.6415(7) 0.8601(7) 1.0988(7) 0.022(3) Uiso 0.450(12) 1 d P A 1
H61A H 0.6109 0.8748 1.0445 0.026 Uiso 0.450(12) 1 calc PR A 1
H61B H 0.6957 0.8320 1.0755 0.026 Uiso 0.450(12) 1 calc PR A 1
C62 C 0.7036(9) 0.9745(9) 1.1901(8) 0.041(3) Uiso 0.450(12) 1 d P A 1
H62A H 0.7667 1.0343 1.1716 0.062 Uiso 0.450(12) 1 calc PR A 1
H62B H 0.7335 0.9588 1.2433 0.062 Uiso 0.450(12) 1 calc PR A 1
H62C H 0.6491 1.0016 1.2123 0.062 Uiso 0.450(12) 1 calc PR A 1
C61B C 0.6430(11) 0.8972(12) 1.1550(11) 0.078(4) Uiso 0.550(12) 1 d P A 2
H61C H 0.6053 0.9455 1.1607 0.093 Uiso 0.550(12) 1 calc PR A 2
H61D H 0.6833 0.9181 1.2216 0.093 Uiso 0.550(12) 1 calc PR A 2
C62B C 0.7291(12) 0.9333(11) 1.0957(10) 0.087(5) Uiso 0.550(12) 1 d P A 2
H62D H 0.7826 1.0163 1.1262 0.131 Uiso 0.550(12) 1 calc PR A 2
H62E H 0.6929 0.9190 1.0301 0.131 Uiso 0.550(12) 1 calc PR A 2
H62F H 0.7705 0.8894 1.0903 0.131 Uiso 0.550(12) 1 calc PR A 2
O63 O 0.3352(3) 0.3684(3) 1.1993(3) 0.0584(10) Uani 1 1 d . . .
H63 H 0.3125 0.3956 1.2489 0.088 Uiso 0.667(15) 1 calc PR B 1
H63B H 0.3116 0.3961 1.2480 0.088 Uiso 0.333(15) 1 calc PR B 2
C64 C 0.3307(11) 0.2711(9) 1.2008(8) 0.077(4) Uiso 0.667(15) 1 d P B 1
H64A H 0.3531 0.2390 1.1394 0.093 Uiso 0.667(15) 1 calc PR B 1
H64B H 0.2497 0.2158 1.1978 0.093 Uiso 0.667(15) 1 calc PR B 1
C65 C 0.3988(7) 0.2706(7) 1.2831(7) 0.054(3) Uiso 0.667(15) 1 d P B 1
H65A H 0.3864 0.1918 1.2715 0.080 Uiso 0.667(15) 1 calc PR B 1
H65B H 0.3748 0.2966 1.3448 0.080 Uiso 0.667(15) 1 calc PR B 1
H65C H 0.4800 0.3229 1.2871 0.080 Uiso 0.667(15) 1 calc PR B 1
C64B C 0.414(2) 0.3294(18) 1.2318(15) 0.073(7) Uiso 0.333(15) 1 d P B 2
H64C H 0.4868 0.3747 1.2124 0.088 Uiso 0.333(15) 1 calc PR B 2
H64D H 0.4270 0.3605 1.3044 0.088 Uiso 0.333(15) 1 calc PR B 2
C65B C 0.404(3) 0.235(3) 1.214(3) 0.142(13) Uiso 0.333(15) 1 d P B 2
H65D H 0.4709 0.2407 1.2481 0.213 Uiso 0.333(15) 1 calc PR B 2
H65E H 0.3975 0.2014 1.1427 0.213 Uiso 0.333(15) 1 calc PR B 2
H65F H 0.3351 0.1862 1.2350 0.213 Uiso 0.333(15) 1 calc PR B 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3 C2 115.9(3) . . ?
C4 C3 C7 122.1(3) . . ?
C2 C3 C7 121.9(3) . . ?
C1 C2 C3 124.6(3) . . ?
C2 C1 C6 117.0(3) . . ?
C2 C1 C28 121.7(3) . . ?
C6 C1 C28 121.3(4) . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 O4 120.9(3) . . ?
C3 C4 O4 117.0(4) . . ?
O6 C6 C1 121.4(4) . . ?
O6 C6 C5 118.0(4) . . ?
C1 C6 C5 120.5(4) . . ?
C4 C5 C6 119.8(4) . . ?
C3 C7 C8 110.9(3) . . ?
C3 C7 C29 111.9(3) . . ?
C8 C7 C29 113.3(3) . . ?
C9 C8 C13 116.4(3) . . ?
C9 C8 C7 121.9(3) . . ?
C13 C8 C7 121.7(3) . . ?
C10 C9 C8 124.9(3) . . ?
C9 C10 C11 116.4(3) . . ?
C9 C10 C14 122.2(3) . . ?
C11 C10 C14 121.4(3) . . ?
O11 C11 C12 118.6(3) . . ?
O11 C11 C10 120.7(3) . . ?
C12 C11 C10 120.6(4) . . ?
C13 C12 C11 121.2(4) . . ?
O13 C13 C12 116.7(3) . . ?
O13 C13 C8 122.8(4) . . ?
C12 C13 C8 120.5(3) . . ?
C10 C14 C15 111.5(3) . . ?
C10 C14 C32 112.0(3) . . ?
C15 C14 C32 112.6(3) . . ?
C20 C15 C16 116.2(4) . . ?
C20 C15 C14 121.1(3) . . ?
C16 C15 C14 122.6(3) . . ?
C17 C16 C15 124.4(4) . . ?
C16 C17 C18 116.8(3) . . ?
C16 C17 C21 122.6(3) . . ?
C18 C17 C21 120.6(3) . . ?
C19 C18 O18 120.6(4) . . ?
C19 C18 C17 121.7(4) . . ?
O18 C18 C17 117.6(3) . . ?
C18 C19 C20 119.5(4) . . ?
O20 C20 C19 119.4(4) . . ?
O20 C20 C15 119.2(4) . . ?
C19 C20 C15 121.4(4) . . ?
C22 C21 C17 111.0(3) . . ?
C22 C21 C35 113.2(3) . . ?
C17 C21 C35 112.6(3) . . ?
C27 C22 C23 116.8(4) . . ?
C27 C22 C21 121.8(4) . . ?
C23 C22 C21 121.4(4) . . ?
C24 C23 C22 124.5(4) . . ?
C23 C24 C25 116.2(4) . . ?
C23 C24 C28 122.3(4) . . ?
C25 C24 C28 121.5(4) . . ?
O25 C25 C26 119.9(4) . . ?
O25 C25 C24 118.6(4) . . ?
C26 C25 C24 121.5(4) . . ?
C27 C26 C25 120.4(5) . . ?
O27 C27 C26 115.9(5) . . ?
O27 C27 C22 123.3(5) . . ?
C26 C27 C22 120.7(4) . . ?
C1 C28 C24 110.7(3) . . ?
C1 C28 C38 113.2(3) . . ?
C24 C28 C38 112.3(3) . . ?
C30 C29 C7 112.7(3) . . ?
C31 C30 C29 113.6(4) . . ?
C33 C32 C14 114.1(3) . . ?
C34 C33 C32 114.1(4) . . ?
C36 C35 C21 113.2(4) . . ?
C37 C36 C35 112.8(5) . . ?
C39 C38 C28 113.9(3) . . ?
C40 C39 C38 112.7(3) . . ?
C51 N1 C51 180.000(18) 2_567 . ?
C51 N1 C53 54.4(14) 2_567 2_567 ?
C51 N1 C53 125.6(14) . 2_567 ?
C51 N1 C53 125.6(14) 2_567 . ?
C51 N1 C53 54.4(14) . . ?
C53 N1 C53 180.000(16) 2_567 . ?
C51 N1 C52 62.4(15) 2_567 . ?
C51 N1 C52 117.6(15) . . ?
C53 N1 C52 116.8(16) 2_567 . ?
C53 N1 C52 63.2(16) . . ?
C51 N1 C52 117.6(14) 2_567 2_567 ?
C51 N1 C52 62.4(15) . 2_567 ?
C53 N1 C52 63.2(16) 2_567 2_567 ?
C53 N1 C52 116.8(16) . 2_567 ?
C52 N1 C52 180.000(8) . 2_567 ?
C51 N1 C54 98.1(17) 2_567 2_567 ?
C51 N1 C54 81.9(17) . 2_567 ?
C53 N1 C54 102.4(18) 2_567 2_567 ?
C53 N1 C54 77.6(17) . 2_567 ?
C52 N1 C54 84.9(17) . 2_567 ?
C52 N1 C54 95.1(17) 2_567 2_567 ?
C51 N1 C54 81.9(17) 2_567 . ?
C51 N1 C54 98.1(17) . . ?
C53 N1 C54 77.6(17) 2_567 . ?
C53 N1 C54 102.4(18) . . ?
C52 N1 C54 95.1(17) . . ?
C52 N1 C54 84.9(17) 2_567 . ?
C54 N1 C54 180.000(12) 2_567 . ?
C51 N1 C50 68.8(19) 2_567 2_567 ?
C51 N1 C50 111.2(19) . 2_567 ?
C53 N1 C50 40.2(17) 2_567 2_567 ?
C53 N1 C50 139.8(17) . 2_567 ?
C52 N1 C50 115.4(18) . 2_567 ?
C52 N1 C50 64.6(18) 2_567 2_567 ?
C54 N1 C50 62.6(19) 2_567 2_567 ?
C54 N1 C50 117.4(19) . 2_567 ?
C51 N1 C50 111.2(19) 2_567 . ?
C51 N1 C50 68.8(19) . . ?
C53 N1 C50 139.8(17) 2_567 . ?
C53 N1 C50 40.2(17) . . ?
C52 N1 C50 64.6(18) . . ?
C52 N1 C50 115.4(18) 2_567 . ?
C54 N1 C50 117.4(19) 2_567 . ?
C54 N1 C50 62.6(19) . . ?
C50 N1 C50 180.000(18) 2_567 . ?
C53 C50 N1 66(3) . . ?
C53 C50 C54 123(4) . . ?
N1 C50 C54 58(2) . . ?
C53 C50 C52 67(3) . . ?
N1 C50 C52 55.5(19) . . ?
C54 C50 C52 87(3) . . ?
C53 C50 C51 52(3) . . ?
N1 C50 C51 52.9(17) . . ?
C54 C50 C51 86(3) . . ?
C52 C50 C51 98(3) . . ?
C53 C51 N1 63.7(19) . . ?
C53 C51 C52 123(3) . 2_567 ?
N1 C51 C52 59.5(18) . 2_567 ?
C53 C51 C50 37.8(19) . . ?
N1 C51 C50 58.3(19) . . ?
C52 C51 C50 105(3) 2_567 . ?
C53 C51 C54 67(2) . 2_567 ?
N1 C51 C54 50.4(15) . 2_567 ?
C52 C51 C54 78(2) 2_567 2_567 ?
C50 C51 C54 92(2) . 2_567 ?
N1 C52 C51 58.0(18) . 2_567 ?
N1 C52 C53 58.4(16) . . ?
C51 C52 C53 116(3) 2_567 . ?
N1 C52 C50 59.9(19) . . ?
C51 C52 C50 104(3) 2_567 . ?
C53 C52 C50 38.3(18) . . ?
C50 C53 C51 90(3) . . ?
C50 C53 N1 74(3) . . ?
C51 C53 N1 61.9(19) . . ?
C50 C53 C52 75(3) . . ?
C51 C53 C52 120(3) . . ?
N1 C53 C52 58.4(17) . . ?
C50 C53 C54 125(4) . 2_567 ?
C51 C53 C54 72(2) . 2_567 ?
N1 C53 C54 52.1(15) . 2_567 ?
C52 C53 C54 72(2) . 2_567 ?
N1 C54 C50 60(2) . . ?
N1 C54 C53 50.3(14) . 2_567 ?
C50 C54 C53 110(3) . 2_567 ?
N1 C54 C51 47.7(14) . 2_567 ?
C50 C54 C51 88(3) . 2_567 ?
C53 C54 C51 41.0(13) 2_567 2_567 ?
C61 O60 C61B 33.5(5) . . ?
O60 C61 C62 107.4(8) . . ?
C62B C61B O60 121.7(12) . . ?
C64 O63 C64B 41.7(8) . . ?
O63 C64 C65 120.5(9) . . ?
C65B C64B O63 131(3) . . ?
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
O4 C4 1.393(4) . ?
O6 C6 1.374(5) . ?
C3 C4 1.384(5) . ?
C3 C2 1.400(5) . ?
C3 C7 1.520(5) . ?
C2 C1 1.379(5) . ?
C1 C6 1.389(6) . ?
C1 C28 1.525(5) . ?
C4 C5 1.373(6) . ?
C6 C5 1.401(6) . ?
C7 C8 1.521(5) . ?
C7 C29 1.544(5) . ?
C8 C9 1.392(5) . ?
C8 C13 1.395(5) . ?
C9 C10 1.387(5) . ?
C10 C11 1.393(5) . ?
C10 C14 1.522(5) . ?
C11 O11 1.372(5) . ?
C11 C12 1.383(6) . ?
C12 C13 1.382(6) . ?
C13 O13 1.377(5) . ?
C14 C15 1.523(5) . ?
C14 C32 1.545(5) . ?
C15 C20 1.395(6) . ?
C15 C16 1.396(5) . ?
C16 C17 1.386(5) . ?
C17 C18 1.387(6) . ?
C17 C21 1.526(5) . ?
C18 C19 1.382(6) . ?
C18 O18 1.385(5) . ?
C19 C20 1.394(6) . ?
C20 O20 1.377(5) . ?
C21 C22 1.521(6) . ?
C21 C35 1.546(6) . ?
C22 C27 1.385(6) . ?
C22 C23 1.396(6) . ?
C23 C24 1.386(6) . ?
C24 C25 1.387(6) . ?
C24 C28 1.529(6) . ?
C25 O25 1.379(6) . ?
C25 C26 1.384(8) . ?
C26 C27 1.383(7) . ?
C27 O27 1.370(6) . ?
C28 C38 1.540(5) . ?
C29 C30 1.524(6) . ?
C30 C31 1.501(6) . ?
C32 C33 1.517(6) . ?
C33 C34 1.506(8) . ?
C35 C36 1.518(6) . ?
C36 C37 1.512(7) . ?
C38 C39 1.521(6) . ?
C39 C40 1.512(6) . ?
N1 C51 1.47(3) 2_567 ?
N1 C51 1.47(3) . ?
N1 C53 1.49(3) 2_567 ?
N1 C53 1.49(3) . ?
N1 C52 1.49(3) . ?
N1 C52 1.49(3) 2_567 ?
N1 C54 1.53(4) 2_567 ?
N1 C54 1.53(4) . ?
N1 C50 1.57(4) 2_567 ?
N1 C50 1.57(4) . ?
C50 C53 1.05(4) . ?
C50 C54 1.61(5) . ?
C50 C52 1.64(5) . ?
C50 C51 1.72(5) . ?
C51 C53 1.35(4) . ?
C51 C52 1.53(4) 2_567 ?
C51 C54 1.97(4) 2_567 ?
C52 C51 1.53(4) 2_567 ?
C52 C53 1.56(4) . ?
C53 C54 1.90(5) 2_567 ?
C54 C53 1.90(5) 2_567 ?
C54 C51 1.97(4) 2_567 ?
O60 C61 1.390(9) . ?
O60 C61B 1.448(14) . ?
C61 C62 1.574(15) . ?
C61B C62B 1.439(19) . ?
O63 C64 1.318(10) . ?
O63 C64B 1.50(2) . ?
C64 C65 1.488(15) . ?
C64B C65B 1.19(3) . ?
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 Br1 0.84 2.40 3.244(3) 177.7 .
O6 H6 O25 0.84 1.87 2.710(6) 174.4 .
O11 H11 O20 0.84 1.90 2.734(4) 173.2 .
O13 H13 O4 0.84 1.96 2.799(5) 172.6 .
O18 H18 Br1 0.84 2.40 3.229(3) 170.7 1_445
O20 H20 O60 0.84 1.88 2.709(4) 169.4 2_567
O25 H25 O63 0.84 1.83 2.655(5) 166.4 .
O27 H27 O18 0.84 2.03 2.779(5) 147.2 .
O60 H60 O6 0.84 1.91 2.746(4) 175.1 .
O63 H63B O11 0.84 2.14 2.745(4) 129.0 2_567
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
C4 C3 C2 C1 -1.3(6) . . . . ?
C7 C3 C2 C1 177.7(4) . . . . ?
C3 C2 C1 C6 2.4(6) . . . . ?
C3 C2 C1 C28 -178.0(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C7 C3 C4 C5 -178.9(4) . . . . ?
C2 C3 C4 O4 179.1(4) . . . . ?
C7 C3 C4 O4 0.1(6) . . . . ?
C2 C1 C6 O6 -178.9(5) . . . . ?
C28 C1 C6 O6 1.5(8) . . . . ?
C2 C1 C6 C5 -2.3(7) . . . . ?
C28 C1 C6 C5 178.1(5) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
O4 C4 C5 C6 -179.1(5) . . . . ?
O6 C6 C5 C4 178.0(5) . . . . ?
C1 C6 C5 C4 1.3(9) . . . . ?
C4 C3 C7 C8 -95.2(4) . . . . ?
C2 C3 C7 C8 85.9(4) . . . . ?
C4 C3 C7 C29 137.2(4) . . . . ?
C2 C3 C7 C29 -41.7(5) . . . . ?
C3 C7 C8 C9 -88.5(4) . . . . ?
C29 C7 C8 C9 38.3(5) . . . . ?
C3 C7 C8 C13 91.1(4) . . . . ?
C29 C7 C8 C13 -142.1(4) . . . . ?
C13 C8 C9 C10 0.9(6) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C8 C9 C10 C11 -1.9(6) . . . . ?
C8 C9 C10 C14 177.3(3) . . . . ?
C9 C10 C11 O11 179.7(4) . . . . ?
C14 C10 C11 O11 0.5(6) . . . . ?
C9 C10 C11 C12 1.8(6) . . . . ?
C14 C10 C11 C12 -177.3(4) . . . . ?
O11 C11 C12 C13 -178.8(4) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C11 C12 C13 O13 -179.9(4) . . . . ?
C11 C12 C13 C8 -0.2(7) . . . . ?
C9 C8 C13 O13 179.9(4) . . . . ?
C7 C8 C13 O13 0.3(6) . . . . ?
C9 C8 C13 C12 0.2(6) . . . . ?
C7 C8 C13 C12 -179.4(4) . . . . ?
C9 C10 C14 C15 89.5(4) . . . . ?
C11 C10 C14 C15 -91.4(4) . . . . ?
C9 C10 C14 C32 -37.7(5) . . . . ?
C11 C10 C14 C32 141.4(4) . . . . ?
C10 C14 C15 C20 94.2(4) . . . . ?
C32 C14 C15 C20 -139.0(4) . . . . ?
C10 C14 C15 C16 -86.2(4) . . . . ?
C32 C14 C15 C16 40.6(5) . . . . ?
C20 C15 C16 C17 1.3(6) . . . . ?
C14 C15 C16 C17 -178.3(3) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C15 C16 C17 C21 -179.4(3) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C21 C17 C18 C19 178.2(4) . . . . ?
C16 C17 C18 O18 -179.4(4) . . . . ?
C21 C17 C18 O18 -0.8(6) . . . . ?
O18 C18 C19 C20 -179.9(4) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C18 C19 C20 O20 179.5(4) . . . . ?
C18 C19 C20 C15 -0.5(7) . . . . ?
C16 C15 C20 O20 179.4(4) . . . . ?
C14 C15 C20 O20 -1.0(6) . . . . ?
C16 C15 C20 C19 -0.6(6) . . . . ?
C14 C15 C20 C19 179.0(4) . . . . ?
C16 C17 C21 C22 84.1(5) . . . . ?
C18 C17 C21 C22 -94.4(4) . . . . ?
C16 C17 C21 C35 -44.1(5) . . . . ?
C18 C17 C21 C35 137.4(4) . . . . ?
C17 C21 C22 C27 92.0(5) . . . . ?
C35 C21 C22 C27 -140.2(4) . . . . ?
C17 C21 C22 C23 -88.6(4) . . . . ?
C35 C21 C22 C23 39.3(5) . . . . ?
C27 C22 C23 C24 0.9(6) . . . . ?
C21 C22 C23 C24 -178.6(3) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C22 C23 C24 C28 177.5(3) . . . . ?
C23 C24 C25 O25 -178.5(4) . . . . ?
C28 C24 C25 O25 3.1(7) . . . . ?
C23 C24 C25 C26 1.1(8) . . . . ?
C28 C24 C25 C26 -177.3(5) . . . . ?
O25 C25 C26 C27 178.3(6) . . . . ?
C24 C25 C26 C27 -1.3(10) . . . . ?
C25 C26 C27 O27 -179.3(6) . . . . ?
C25 C26 C27 C22 1.2(10) . . . . ?
C23 C22 C27 O27 179.7(5) . . . . ?
C21 C22 C27 O27 -0.9(8) . . . . ?
C23 C22 C27 C26 -1.0(8) . . . . ?
C21 C22 C27 C26 178.5(5) . . . . ?
C2 C1 C28 C24 -85.7(5) . . . . ?
C6 C1 C28 C24 93.9(5) . . . . ?
C2 C1 C28 C38 41.4(5) . . . . ?
C6 C1 C28 C38 -139.0(4) . . . . ?
C23 C24 C28 C1 91.2(4) . . . . ?
C25 C24 C28 C1 -90.5(5) . . . . ?
C23 C24 C28 C38 -36.4(5) . . . . ?
C25 C24 C28 C38 141.9(4) . . . . ?
C3 C7 C29 C30 -62.2(4) . . . . ?
C8 C7 C29 C30 171.5(3) . . . . ?
C7 C29 C30 C31 154.6(4) . . . . ?
C10 C14 C32 C33 -166.6(4) . . . . ?
C15 C14 C32 C33 66.8(5) . . . . ?
C14 C32 C33 C34 74.2(6) . . . . ?
C22 C21 C35 C36 63.2(4) . . . . ?
C17 C21 C35 C36 -169.8(3) . . . . ?
C21 C35 C36 C37 -176.6(4) . . . . ?
C1 C28 C38 C39 64.4(4) . . . . ?
C24 C28 C38 C39 -169.3(3) . . . . ?
C28 C38 C39 C40 173.4(4) . . . . ?
C51 N1 C50 C53 121(3) 2_567 . . . ?
C51 N1 C50 C53 -59(3) . . . . ?
C53 N1 C50 C53 180.00(2) 2_567 . . . ?
C52 N1 C50 C53 78(3) . . . . ?
C52 N1 C50 C53 -102(3) 2_567 . . . ?
C54 N1 C50 C53 9(4) 2_567 . . . ?
C54 N1 C50 C53 -171(4) . . . . ?
C50 N1 C50 C53 22(9) 2_567 . . . ?
C51 N1 C50 C54 -68(2) 2_567 . . . ?
C51 N1 C50 C54 112(2) . . . . ?
C53 N1 C50 C54 -9(4) 2_567 . . . ?
C53 N1 C50 C54 171(4) . . . . ?
C52 N1 C50 C54 -111(2) . . . . ?
C52 N1 C50 C54 69(2) 2_567 . . . ?
C54 N1 C50 C54 180.00(3) 2_567 . . . ?
C50 N1 C50 C54 -166(7) 2_567 . . . ?
C51 N1 C50 C52 43(2) 2_567 . . . ?
C51 N1 C50 C52 -137(2) . . . . ?
C53 N1 C50 C52 102(3) 2_567 . . . ?
C53 N1 C50 C52 -78(3) . . . . ?
C52 N1 C50 C52 180.00(4) 2_567 . . . ?
C54 N1 C50 C52 -69(3) 2_567 . . . ?
C54 N1 C50 C52 111(3) . . . . ?
C50 N1 C50 C52 -55(7) 2_567 . . . ?
C51 N1 C50 C51 180.000(16) 2_567 . . . ?
C53 N1 C50 C51 -121(3) 2_567 . . . ?
C53 N1 C50 C51 59(3) . . . . ?
C52 N1 C50 C51 137(2) . . . . ?
C52 N1 C50 C51 -43(2) 2_567 . . . ?
C54 N1 C50 C51 68(2) 2_567 . . . ?
C54 N1 C50 C51 -112(2) . . . . ?
C50 N1 C50 C51 82(8) 2_567 . . . ?
C51 N1 C51 C53 138(100) 2_567 . . . ?
C53 N1 C51 C53 180.00(4) 2_567 . . . ?
C52 N1 C51 C53 -1(3) . . . . ?
C52 N1 C51 C53 179(3) 2_567 . . . ?
C54 N1 C51 C53 -81(2) 2_567 . . . ?
C54 N1 C51 C53 99(2) . . . . ?
C50 N1 C51 C53 -137(2) 2_567 . . . ?
C50 N1 C51 C53 43(2) . . . . ?
C51 N1 C51 C52 -42(100) 2_567 . . 2_567 ?
C53 N1 C51 C52 1(3) 2_567 . . 2_567 ?
C53 N1 C51 C52 -179(3) . . . 2_567 ?
C52 N1 C51 C52 180.00(3) . . . 2_567 ?
C54 N1 C51 C52 100(2) 2_567 . . 2_567 ?
C54 N1 C51 C52 -80(2) . . . 2_567 ?
C50 N1 C51 C52 44(3) 2_567 . . 2_567 ?
C50 N1 C51 C52 -136(3) . . . 2_567 ?
C51 N1 C51 C50 94(100) 2_567 . . . ?
C53 N1 C51 C50 137(2) 2_567 . . . ?
C53 N1 C51 C50 -43(2) . . . . ?
C52 N1 C51 C50 -44(3) . . . . ?
C52 N1 C51 C50 136(3) 2_567 . . . ?
C54 N1 C51 C50 -124(2) 2_567 . . . ?
C54 N1 C51 C50 56(2) . . . . ?
C50 N1 C51 C50 180.000(12) 2_567 . . . ?
C51 N1 C51 C54 -142(100) 2_567 . . 2_567 ?
C53 N1 C51 C54 -99(2) 2_567 . . 2_567 ?
C53 N1 C51 C54 81(2) . . . 2_567 ?
C52 N1 C51 C54 80(2) . . . 2_567 ?
C52 N1 C51 C54 -100(2) 2_567 . . 2_567 ?
C54 N1 C51 C54 180.00(2) . . . 2_567 ?
C50 N1 C51 C54 -56(2) 2_567 . . 2_567 ?
C50 N1 C51 C54 124(2) . . . 2_567 ?
N1 C50 C51 C53 -87(3) . . . . ?
C54 C50 C51 C53 -139(4) . . . . ?
C52 C50 C51 C53 -52(3) . . . . ?
C53 C50 C51 N1 87(3) . . . . ?
C54 C50 C51 N1 -51.8(19) . . . . ?
C52 C50 C51 N1 34.4(19) . . . . ?
C53 C50 C51 C52 125(4) . . . 2_567 ?
N1 C50 C51 C52 38(2) . . . 2_567 ?
C54 C50 C51 C52 -14(3) . . . 2_567 ?
C52 C50 C51 C52 73(3) . . . 2_567 ?
C53 C50 C51 C54 47(3) . . . 2_567 ?
N1 C50 C51 C54 -40.0(14) . . . 2_567 ?
C54 C50 C51 C54 -92(3) . . . 2_567 ?
C52 C50 C51 C54 -6(3) . . . 2_567 ?
C51 N1 C52 C51 180.00(3) . . . 2_567 ?
C53 N1 C52 C51 -1(2) 2_567 . . 2_567 ?
C53 N1 C52 C51 179(2) . . . 2_567 ?
C52 N1 C52 C51 -164(100) 2_567 . . 2_567 ?
C54 N1 C52 C51 -102(2) 2_567 . . 2_567 ?
C54 N1 C52 C51 78(2) . . . 2_567 ?
C50 N1 C52 C51 -46(3) 2_567 . . 2_567 ?
C50 N1 C52 C51 134(3) . . . 2_567 ?
C51 N1 C52 C53 -179(2) 2_567 . . . ?
C51 N1 C52 C53 1(2) . . . . ?
C53 N1 C52 C53 180.00(3) 2_567 . . . ?
C52 N1 C52 C53 17(100) 2_567 . . . ?
C54 N1 C52 C53 79(2) 2_567 . . . ?
C54 N1 C52 C53 -101(2) . . . . ?
C50 N1 C52 C53 135.1(19) 2_567 . . . ?
C50 N1 C52 C53 -44.9(19) . . . . ?
C51 N1 C52 C50 -134(3) 2_567 . . . ?
C51 N1 C52 C50 46(3) . . . . ?
C53 N1 C52 C50 -135(2) 2_567 . . . ?
C53 N1 C52 C50 45(2) . . . . ?
C52 N1 C52 C50 61(100) 2_567 . . . ?
C54 N1 C52 C50 124(2) 2_567 . . . ?
C54 N1 C52 C50 -56(2) . . . . ?
C50 N1 C52 C50 180.00(4) 2_567 . . . ?
C53 C50 C52 N1 -76(3) . . . . ?
C54 C50 C52 N1 52.2(19) . . . . ?
C51 C50 C52 N1 -33.1(18) . . . . ?
C53 C50 C52 C51 -115(3) . . . 2_567 ?
N1 C50 C52 C51 -39(2) . . . 2_567 ?
C54 C50 C52 C51 14(3) . . . 2_567 ?
C51 C50 C52 C51 -72(3) . . . 2_567 ?
N1 C50 C52 C53 76(3) . . . . ?
C54 C50 C52 C53 128(4) . . . . ?
C51 C50 C52 C53 43(2) . . . . ?
N1 C50 C53 C51 60.6(19) . . . . ?
C54 C50 C53 C51 52(5) . . . . ?
C52 C50 C53 C51 122(2) . . . . ?
C54 C50 C53 N1 -9(4) . . . . ?
C52 C50 C53 N1 61.0(16) . . . . ?
C51 C50 C53 N1 -60.6(19) . . . . ?
N1 C50 C53 C52 -61.0(16) . . . . ?
C54 C50 C53 C52 -70(4) . . . . ?
C51 C50 C53 C52 -122(2) . . . . ?
N1 C50 C53 C54 -8(3) . . . 2_567 ?
C54 C50 C53 C54 -16(7) . . . 2_567 ?
C52 C50 C53 C54 53(3) . . . 2_567 ?
C51 C50 C53 C54 -68(3) . . . 2_567 ?
N1 C51 C53 C50 -71(3) . . . . ?
C52 C51 C53 C50 -71(5) 2_567 . . . ?
C54 C51 C53 C50 -127(3) 2_567 . . . ?
C52 C51 C53 N1 1(3) 2_567 . . . ?
C50 C51 C53 N1 71(3) . . . . ?
C54 C51 C53 N1 -55.9(14) 2_567 . . . ?
N1 C51 C53 C52 1(3) . . . . ?
C52 C51 C53 C52 1(6) 2_567 . . . ?
C50 C51 C53 C52 72(4) . . . . ?
C54 C51 C53 C52 -55(3) 2_567 . . . ?
N1 C51 C53 C54 55.9(14) . . . 2_567 ?
C52 C51 C53 C54 57(3) 2_567 . . 2_567 ?
C50 C51 C53 C54 127(3) . . . 2_567 ?
C51 N1 C53 C50 -81(3) 2_567 . . . ?
C51 N1 C53 C50 99(3) . . . . ?
C53 N1 C53 C50 62(100) 2_567 . . . ?
C52 N1 C53 C50 -82(3) . . . . ?
C52 N1 C53 C50 98(3) 2_567 . . . ?
C54 N1 C53 C50 -172(3) 2_567 . . . ?
C54 N1 C53 C50 8(3) . . . . ?
C50 N1 C53 C50 180.00(2) 2_567 . . . ?
C51 N1 C53 C51 180.00(3) 2_567 . . . ?
C53 N1 C53 C51 -37(100) 2_567 . . . ?
C52 N1 C53 C51 179(3) . . . . ?
C52 N1 C53 C51 -1(3) 2_567 . . . ?
C54 N1 C53 C51 89(2) 2_567 . . . ?
C54 N1 C53 C51 -91(2) . . . . ?
C50 N1 C53 C51 81(3) 2_567 . . . ?
C50 N1 C53 C51 -99(3) . . . . ?
C51 N1 C53 C52 1(3) 2_567 . . . ?
C51 N1 C53 C52 -179(3) . . . . ?
C53 N1 C53 C52 144(100) 2_567 . . . ?
C52 N1 C53 C52 180.00(3) 2_567 . . . ?
C54 N1 C53 C52 -91(2) 2_567 . . . ?
C54 N1 C53 C52 89(2) . . . . ?
C50 N1 C53 C52 -98(3) 2_567 . . . ?
C50 N1 C53 C52 82(3) . . . . ?
C51 N1 C53 C54 91(2) 2_567 . . 2_567 ?
C51 N1 C53 C54 -89(2) . . . 2_567 ?
C53 N1 C53 C54 -126(100) 2_567 . . 2_567 ?
C52 N1 C53 C54 91(2) . . . 2_567 ?
C52 N1 C53 C54 -89(2) 2_567 . . 2_567 ?
C54 N1 C53 C54 180.000(18) . . . 2_567 ?
C50 N1 C53 C54 -8(3) 2_567 . . 2_567 ?
C50 N1 C53 C54 172(3) . . . 2_567 ?
N1 C52 C53 C50 80(3) . . . . ?
C51 C52 C53 C50 80(4) 2_567 . . . ?
N1 C52 C53 C51 -1(3) . . . . ?
C51 C52 C53 C51 -1(5) 2_567 . . . ?
C50 C52 C53 C51 -81(4) . . . . ?
C51 C52 C53 N1 -1(2) 2_567 . . . ?
C50 C52 C53 N1 -80(3) . . . . ?
N1 C52 C53 C54 -56.3(14) . . . 2_567 ?
C51 C52 C53 C54 -57(3) 2_567 . . 2_567 ?
C50 C52 C53 C54 -136(3) . . . 2_567 ?
C51 N1 C54 C50 119(2) 2_567 . . . ?
C51 N1 C54 C50 -61(2) . . . . ?
C53 N1 C54 C50 174(2) 2_567 . . . ?
C53 N1 C54 C50 -6(2) . . . . ?
C52 N1 C54 C50 58(2) . . . . ?
C52 N1 C54 C50 -122(2) 2_567 . . . ?
C54 N1 C54 C50 -127(24) 2_567 . . . ?
C50 N1 C54 C50 180.00(3) 2_567 . . . ?
C51 N1 C54 C53 -55.2(15) 2_567 . . 2_567 ?
C51 N1 C54 C53 124.8(15) . . . 2_567 ?
C53 N1 C54 C53 180.000(13) . . . 2_567 ?
C52 N1 C54 C53 -116.4(16) . . . 2_567 ?
C52 N1 C54 C53 63.6(16) 2_567 . . 2_567 ?
C54 N1 C54 C53 58(24) 2_567 . . 2_567 ?
C50 N1 C54 C53 6(2) 2_567 . . 2_567 ?
C50 N1 C54 C53 -174(2) . . . 2_567 ?
C51 N1 C54 C51 180.00(2) . . . 2_567 ?
C53 N1 C54 C51 55.2(15) 2_567 . . 2_567 ?
C53 N1 C54 C51 -124.8(15) . . . 2_567 ?
C52 N1 C54 C51 -61.2(15) . . . 2_567 ?
C52 N1 C54 C51 118.8(15) 2_567 . . 2_567 ?
C54 N1 C54 C51 114(24) 2_567 . . 2_567 ?
C50 N1 C54 C51 61(2) 2_567 . . 2_567 ?
C50 N1 C54 C51 -119(2) . . . 2_567 ?
C53 C50 C54 N1 9(4) . . . . ?
C52 C50 C54 N1 -50.5(18) . . . . ?
C51 C50 C54 N1 47.9(16) . . . . ?
C53 C50 C54 C53 14(6) . . . 2_567 ?
N1 C50 C54 C53 5(2) . . . 2_567 ?
C52 C50 C54 C53 -46(3) . . . 2_567 ?
C51 C50 C54 C53 53(3) . . . 2_567 ?
C53 C50 C54 C51 50(5) . . . 2_567 ?
N1 C50 C54 C51 40.3(14) . . . 2_567 ?
C52 C50 C54 C51 -10(2) . . . 2_567 ?
C51 C50 C54 C51 88(2) . . . 2_567 ?
C61B O60 C61 C62 5.3(11) . . . . ?
C61 O60 C61B C62B -11.7(9) . . . . ?
C64B O63 C64 C65 34.6(14) . . . . ?
C64 O63 C64B C65B 15(3) . . . . ?
