#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052529.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_7052529
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            'C90 H131 Br N O20.5'
_chemical_formula_weight         1634.87
_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                105.8011(6)
_cell_angle_beta                 90.7846(7)
_cell_angle_gamma                118.409(1)
_cell_formula_units_Z            1
_cell_length_a                   13.2301(2)
_cell_length_b                   13.5456(3)
_cell_length_c                   14.7790(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2209.22(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12471
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.8147
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             877
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0927P)²+4.4574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                5162
_reflns_number_total             7769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207875a.txt
_cod_data_source_block           5(3)2Br4MeOH0.5H2O
_cod_original_cell_volume        2209.23(8)
_cod_original_formula_sum        'C90 H131 Br N O20.50'
_cod_database_code               7052529
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
O18 O 0.4024(3) 0.2496(3) 0.2456(2) 0.0281(8) Uani 1 1 d . . .
H18 H 0.3654 0.1889 0.2622 0.042 Uiso 1 1 calc R . .
O6 O -0.3293(3) -0.2815(3) 0.1855(2) 0.0316(8) Uani 1 1 d . . .
H6 H -0.3766 -0.3362 0.1374 0.047 Uiso 1 1 calc R . .
O20 O 0.3051(3) 0.4966(3) 0.1308(3) 0.0347(9) Uani 1 1 d . . .
H20 H 0.3634 0.5051 0.1046 0.052 Uiso 1 1 calc R . .
O25 O -0.1150(3) -0.2567(3) 0.2504(3) 0.0334(9) Uani 1 1 d . . .
H25 H -0.1810 -0.2646 0.2376 0.050 Uiso 1 1 calc R . .
O4 O -0.4264(3) -0.0601(3) 0.0339(2) 0.0317(8) Uani 1 1 d . . .
H4 H -0.3899 0.0069 0.0267 0.048 Uiso 1 1 calc R . .
O27 O 0.2788(3) 0.0372(3) 0.2761(3) 0.0350(9) Uani 1 1 d . . .
H27 H 0.2837 -0.0245 0.2577 0.052 Uiso 1 1 calc R . .
O13 O -0.2994(3) 0.1506(3) -0.0064(2) 0.0379(9) Uani 1 1 d . . .
H13 H -0.2966 0.1680 -0.0571 0.057 Uiso 1 1 calc R . .
O11 O 0.0935(3) 0.4562(3) 0.0435(3) 0.0378(9) Uani 1 1 d . . .
H11 H 0.1581 0.4777 0.0744 0.057 Uiso 1 1 calc R . .
C15 C 0.2076(3) 0.4193(4) 0.2500(3) 0.0182(10) Uani 1 1 d . . .
C17 C 0.2587(3) 0.2957(4) 0.3135(3) 0.0178(9) Uani 1 1 d . . .
C3 C -0.2991(4) 0.0401(4) 0.1857(3) 0.0196(10) Uani 1 1 d . . .
C9 C -0.0783(4) 0.3124(4) 0.2079(3) 0.0196(10) Uani 1 1 d . . .
H9 H -0.0701 0.3144 0.2724 0.023 Uiso 1 1 calc R . .
C16 C 0.1947(3) 0.3519(4) 0.3097(3) 0.0180(10) Uani 1 1 d . . .
H16 H 0.1384 0.3437 0.3506 0.022 Uiso 1 1 calc R . .
C24 C -0.0592(4) -0.0503(4) 0.3282(3) 0.0159(9) Uani 1 1 d . . .
C21 C 0.2453(4) 0.2263(4) 0.3821(3) 0.0191(10) Uani 1 1 d . . .
H21 H 0.3188 0.2229 0.3888 0.023 Uiso 1 1 calc R . .
C1 C -0.2483(3) -0.0752(4) 0.2606(3) 0.0170(9) Uani 1 1 d . . .
C22 C 0.1467(4) 0.0987(4) 0.3435(3) 0.0181(10) Uani 1 1 d . . .
C10 C 0.0186(4) 0.3894(4) 0.1774(3) 0.0181(10) Uani 1 1 d . . .
C2 C -0.2401(3) 0.0303(4) 0.2587(3) 0.0163(9) Uani 1 1 d . . .
H2 H -0.1913 0.1000 0.3102 0.020 Uiso 1 1 calc R . .
C25 C -0.0325(4) -0.1383(4) 0.2813(3) 0.0226(10) Uani 1 1 d . . .
C23 C 0.0318(4) 0.0653(4) 0.3575(3) 0.0179(10) Uani 1 1 d . . .
H23 H 0.0153 0.1259 0.3890 0.022 Uiso 1 1 calc R . .
C11 C 0.0053(4) 0.3843(4) 0.0822(3) 0.0251(11) Uani 1 1 d . . .
C7 C -0.2917(4) 0.1571(4) 0.1897(3) 0.0196(10) Uani 1 1 d . . .
H7 H -0.3622 0.1367 0.1463 0.024 Uiso 1 1 calc R . .
C6 C -0.3191(4) -0.1759(4) 0.1844(3) 0.0203(10) Uani 1 1 d . . .
C18 C 0.3378(4) 0.3060(4) 0.2494(3) 0.0202(10) Uani 1 1 d . . .
C8 C -0.1863(4) 0.2329(4) 0.1504(3) 0.0193(10) Uani 1 1 d . . .
C26 C 0.0795(4) -0.1084(4) 0.2651(3) 0.0240(11) Uani 1 1 d . . .
H26 H 0.0963 -0.1687 0.2333 0.029 Uiso 1 1 calc R . .
C4 C -0.3669(4) -0.0626(4) 0.1094(3) 0.0206(10) Uani 1 1 d . . .
C38 C -0.1881(4) -0.0051(4) 0.4408(3) 0.0212(10) Uani 1 1 d . . .
H38A H -0.1401 -0.0064 0.4919 0.025 Uiso 1 1 calc R . .
H38B H -0.1537 0.0778 0.4410 0.025 Uiso 1 1 calc R . .
C13 C -0.1948(4) 0.2292(4) 0.0558(3) 0.0254(11) Uani 1 1 d . . .
C5 C -0.3766(4) -0.1705(4) 0.1082(3) 0.0243(11) Uani 1 1 d . . .
H5 H -0.4223 -0.2397 0.0554 0.029 Uiso 1 1 calc R . .
C29 C -0.2976(4) 0.2255(4) 0.2891(3) 0.0214(10) Uani 1 1 d . . .
H29A H -0.2305 0.2444 0.3346 0.026 Uiso 1 1 calc R . .
H29B H -0.2895 0.3014 0.2870 0.026 Uiso 1 1 calc R . .
C35 C 0.2362(4) 0.2895(4) 0.4835(3) 0.0226(10) Uani 1 1 d . . .
H35A H 0.1704 0.3046 0.4790 0.027 Uiso 1 1 calc R . .
H35B H 0.2185 0.2362 0.5226 0.027 Uiso 1 1 calc R . .
C14 C 0.1333(4) 0.4771(4) 0.2461(3) 0.0208(10) Uani 1 1 d . . .
H14 H 0.1772 0.5423 0.2184 0.025 Uiso 1 1 calc R . .
C28 C -0.1833(4) -0.0810(4) 0.3439(3) 0.0184(10) Uani 1 1 d . . .
H28 H -0.2248 -0.1650 0.3437 0.022 Uiso 1 1 calc R . .
C19 C 0.3543(4) 0.3729(4) 0.1894(3) 0.0235(11) Uani 1 1 d . . .
H19 H 0.4097 0.3800 0.1477 0.028 Uiso 1 1 calc R . .
C12 C -0.1005(4) 0.3042(4) 0.0213(3) 0.0283(11) Uani 1 1 d . . .
H12 H -0.1085 0.3007 -0.0437 0.034 Uiso 1 1 calc R . .
C20 C 0.2901(4) 0.4297(4) 0.1900(3) 0.0210(10) Uani 1 1 d . . .
C27 C 0.1671(4) 0.0081(4) 0.2949(3) 0.0220(10) Uani 1 1 d . . .
C36 C 0.3466(4) 0.4061(4) 0.5338(4) 0.0347(13) Uani 1 1 d . . .
H36A H 0.4137 0.3923 0.5341 0.042 Uiso 1 1 calc R . .
H36B H 0.3609 0.4620 0.4976 0.042 Uiso 1 1 calc R . .
C39 C -0.3107(4) -0.0472(4) 0.4623(4) 0.0279(11) Uani 1 1 d . . .
H39A H -0.3344 -0.1162 0.4852 0.034 Uiso 1 1 calc R . .
H39B H -0.3645 -0.0738 0.4027 0.034 Uiso 1 1 calc R . .
C30 C -0.4091(4) 0.1603(4) 0.3266(3) 0.0260(11) Uani 1 1 d . . .
H30A H -0.4123 0.0899 0.3374 0.031 Uiso 1 1 calc R . .
H30B H -0.4770 0.1324 0.2778 0.031 Uiso 1 1 calc R . .
C32 C 0.1156(4) 0.5347(4) 0.3449(3) 0.0260(11) Uani 1 1 d . . .
H32A H 0.0676 0.4718 0.3726 0.031 Uiso 1 1 calc R . .
H32B H 0.1925 0.5863 0.3870 0.031 Uiso 1 1 calc R . .
C31 C -0.4178(4) 0.2374(5) 0.4192(4) 0.0332(12) Uani 1 1 d . . .
H31A H -0.3513 0.2645 0.4680 0.050 Uiso 1 1 calc R . .
H31B H -0.4905 0.1913 0.4406 0.050 Uiso 1 1 calc R . .
H31C H -0.4171 0.3059 0.4084 0.050 Uiso 1 1 calc R . .
C33 C 0.0580(5) 0.6067(5) 0.3437(4) 0.0385(14) Uani 1 1 d . . .
H33A H -0.0154 0.5573 0.2969 0.046 Uiso 1 1 calc R . .
H33B H 0.1097 0.6745 0.3221 0.046 Uiso 1 1 calc R . .
C40 C -0.3224(5) 0.0474(5) 0.5367(4) 0.0366(13) Uani 1 1 d . . .
H40A H -0.2646 0.0792 0.5941 0.055 Uiso 1 1 calc R . .
H40B H -0.4009 0.0129 0.5529 0.055 Uiso 1 1 calc R . .
H40C H -0.3093 0.1114 0.5111 0.055 Uiso 1 1 calc R . .
C37 C 0.3391(5) 0.4607(5) 0.6341(4) 0.0525(17) Uani 1 1 d . . .
H37A H 0.2683 0.4670 0.6348 0.079 Uiso 1 1 calc R . .
H37B H 0.4075 0.5398 0.6607 0.079 Uiso 1 1 calc R . .
H37C H 0.3364 0.4112 0.6725 0.079 Uiso 1 1 calc R . .
C34 C 0.0307(6) 0.6534(6) 0.4411(5) 0.0599(19) Uani 1 1 d . . .
H34A H -0.0247 0.5867 0.4609 0.090 Uiso 1 1 calc R . .
H34B H -0.0033 0.7026 0.4367 0.090 Uiso 1 1 calc R . .
H34C H 0.1028 0.7009 0.4881 0.090 Uiso 1 1 calc R . .
N1 N 0.0000 0.0000 0.0000 0.0385(15) Uiso 1 2 d SD . .
C60 C -0.1188(6) -0.1996(6) 0.0304(5) 0.0611(18) Uiso 1 1 d . . .
C61 C 0.050(2) 0.134(2) 0.0376(18) 0.130(8) Uiso 0.50 1 d P . .
C62 C -0.066(2) -0.064(2) 0.0678(18) 0.125(7) Uiso 0.50 1 d P . .
C63 C -0.1151(12) 0.000(2) -0.017(2) 0.064(7) Uiso 0.25 1 d PD . .
C64 C -0.101(3) -0.040(3) -0.081(2) 0.071(8) Uiso 0.25 1 d P . .
C65 C 0.010(2) -0.063(2) -0.1017(19) 0.139(8) Uiso 0.50 1 d P . .
Br1 Br -0.5000 -0.5000 0.0000 0.0299(2) Uani 1 2 d S . .
O50 O -0.3081(4) 0.1482(4) -0.1905(3) 0.0517(11) Uani 1 1 d . . .
H50 H -0.3522 0.0955 -0.1675 0.078 Uiso 1 1 calc R . .
C51 C -0.3716(5) 0.1932(5) -0.2257(4) 0.0453(15) Uani 1 1 d . . .
H51A H -0.3562 0.2676 -0.1785 0.068 Uiso 1 1 calc R . .
H51B H -0.4551 0.1357 -0.2375 0.068 Uiso 1 1 calc R . .
H51C H -0.3475 0.2076 -0.2854 0.068 Uiso 1 1 calc R . .
O52 O 0.5437(3) 0.2651(4) 0.1120(3) 0.0481(10) Uani 1 1 d . . .
H52 H 0.5243 0.2732 0.1663 0.072 Uiso 1 1 calc R . .
C53 C 0.6469(6) 0.3730(6) 0.1132(5) 0.0595(18) Uani 1 1 d . . .
H53A H 0.6326 0.4397 0.1352 0.089 Uiso 1 1 calc R . .
H53B H 0.6658 0.3660 0.0486 0.089 Uiso 1 1 calc R . .
H53C H 0.7123 0.3866 0.1564 0.089 Uiso 1 1 calc R . .
O54 O 0.0692(17) 0.4191(15) -0.1397(13) 0.061(5) Uani 0.25 1 d P . .
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
C16 C15 C20 117.0(4) . . ?
C16 C15 C14 122.8(4) . . ?
C20 C15 C14 120.2(4) . . ?
C16 C17 C18 116.2(4) . . ?
C16 C17 C21 122.9(4) . . ?
C18 C17 C21 120.9(4) . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 C7 121.4(4) . . ?
C2 C3 C7 121.7(4) . . ?
C8 C9 C10 124.4(4) . . ?
C15 C16 C17 124.4(4) . . ?
C23 C24 C25 116.8(4) . . ?
C23 C24 C28 121.7(4) . . ?
C25 C24 C28 121.6(4) . . ?
C17 C21 C22 112.8(4) . . ?
C17 C21 C35 112.7(4) . . ?
C22 C21 C35 112.0(3) . . ?
C6 C1 C2 117.3(4) . . ?
C6 C1 C28 121.1(4) . . ?
C2 C1 C28 121.6(4) . . ?
C27 C22 C23 116.4(4) . . ?
C27 C22 C21 121.4(4) . . ?
C23 C22 C21 122.1(4) . . ?
C9 C10 C11 117.0(4) . . ?
C9 C10 C14 121.2(4) . . ?
C11 C10 C14 121.8(4) . . ?
C1 C2 C3 123.9(4) . . ?
O25 C25 C26 117.1(4) . . ?
O25 C25 C24 122.2(4) . . ?
C26 C25 C24 120.7(4) . . ?
C24 C23 C22 124.1(4) . . ?
O11 C11 C12 116.5(4) . . ?
O11 C11 C10 122.8(4) . . ?
C12 C11 C10 120.6(4) . . ?
C8 C7 C3 111.8(3) . . ?
C8 C7 C29 112.1(3) . . ?
C3 C7 C29 113.0(4) . . ?
O6 C6 C1 118.2(4) . . ?
O6 C6 C5 120.7(4) . . ?
C1 C6 C5 121.2(4) . . ?
C19 C18 O18 118.2(4) . . ?
C19 C18 C17 121.5(4) . . ?
O18 C18 C17 120.3(4) . . ?
C13 C8 C9 116.5(4) . . ?
C13 C8 C7 121.4(4) . . ?
C9 C8 C7 122.0(4) . . ?
C27 C26 C25 120.4(4) . . ?
O4 C4 C3 120.5(4) . . ?
O4 C4 C5 118.6(4) . . ?
C3 C4 C5 121.0(4) . . ?
C39 C38 C28 113.1(4) . . ?
C8 C13 O13 119.9(4) . . ?
C8 C13 C12 121.5(4) . . ?
O13 C13 C12 118.6(4) . . ?
C6 C5 C4 119.7(4) . . ?
C30 C29 C7 114.6(4) . . ?
C36 C35 C21 113.5(4) . . ?
C10 C14 C15 110.4(3) . . ?
C10 C14 C32 112.8(3) . . ?
C15 C14 C32 113.3(4) . . ?
C24 C28 C1 110.4(3) . . ?
C24 C28 C38 113.3(3) . . ?
C1 C28 C38 111.7(4) . . ?
C18 C19 C20 120.1(4) . . ?
C11 C12 C13 119.9(4) . . ?
O20 C20 C19 121.1(4) . . ?
O20 C20 C15 118.1(4) . . ?
C19 C20 C15 120.8(4) . . ?
C26 C27 C22 121.6(4) . . ?
C26 C27 O27 119.8(4) . . ?
C22 C27 O27 118.6(4) . . ?
C37 C36 C35 112.5(4) . . ?
C38 C39 C40 113.1(4) . . ?
C29 C30 C31 112.6(4) . . ?
C33 C32 C14 114.0(4) . . ?
C32 C33 C34 113.1(5) . . ?
C62 N1 C62 180(3) 2 . ?
C62 N1 C61 113.6(12) 2 2 ?
C62 N1 C61 66.4(12) . 2 ?
C62 N1 C61 66.4(12) 2 . ?
C62 N1 C61 113.6(12) . . ?
C61 N1 C61 180.0(18) 2 . ?
C62 N1 C63 79.5(14) 2 2 ?
C62 N1 C63 100.5(14) . 2 ?
C61 N1 C63 82.4(14) 2 2 ?
C61 N1 C63 97.6(14) . 2 ?
C62 N1 C63 100.5(14) 2 . ?
C62 N1 C63 79.5(14) . . ?
C61 N1 C63 97.6(14) 2 . ?
C61 N1 C63 82.4(14) . . ?
C63 N1 C63 180(2) 2 . ?
C62 N1 C65 55.6(12) 2 . ?
C62 N1 C65 124.4(12) . . ?
C61 N1 C65 58.1(12) 2 . ?
C61 N1 C65 121.9(12) . . ?
C63 N1 C65 76.8(15) 2 . ?
C63 N1 C65 103.2(15) . . ?
C62 N1 C65 124.4(12) 2 2 ?
C62 N1 C65 55.6(12) . 2 ?
C61 N1 C65 121.9(12) 2 2 ?
C61 N1 C65 58.1(12) . 2 ?
C63 N1 C65 103.2(15) 2 2 ?
C63 N1 C65 76.8(15) . 2 ?
C65 N1 C65 180(3) . 2 ?
C62 N1 C64 78.5(15) 2 . ?
C62 N1 C64 101.5(15) . . ?
C61 N1 C64 77.7(15) 2 . ?
C61 N1 C64 102.3(15) . . ?
C63 N1 C64 141.2(13) 2 . ?
C63 N1 C64 38.8(13) . . ?
C65 N1 C64 64.4(15) . . ?
C65 N1 C64 115.6(15) 2 . ?
C62 N1 C64 101.5(15) 2 2 ?
C62 N1 C64 78.5(15) . 2 ?
C61 N1 C64 102.3(15) 2 2 ?
C61 N1 C64 77.7(15) . 2 ?
C63 N1 C64 38.8(13) 2 2 ?
C63 N1 C64 141.2(13) . 2 ?
C65 N1 C64 115.6(15) . 2 ?
C65 N1 C64 64.4(15) 2 2 ?
C64 N1 C64 180(3) . 2 ?
C61 C60 C62 65.4(12) 2 . ?
C65 C61 N1 61.8(15) 2 . ?
C65 C61 C60 174(2) 2 2 ?
N1 C61 C60 113.8(16) . 2 ?
C65 C61 C62 118(2) 2 2 ?
N1 C61 C62 56.2(12) . 2 ?
C60 C61 C62 57.6(13) 2 2 ?
C65 C61 C64 56.0(16) 2 2 ?
N1 C61 C64 51.7(12) . 2 ?
C60 C61 C64 118.0(17) 2 2 ?
C62 C61 C64 82.1(17) 2 2 ?
C65 C61 C63 64.2(16) 2 . ?
N1 C61 C63 48.9(9) . . ?
C60 C61 C63 116.9(17) 2 . ?
C62 C61 C63 78.3(15) 2 . ?
C64 C61 C63 95.0(16) 2 . ?
C65 C62 N1 63.7(15) 2 . ?
C65 C62 C60 176(2) 2 . ?
N1 C62 C60 114.3(16) . . ?
C65 C62 C61 121(2) 2 2 ?
N1 C62 C61 57.4(12) . 2 ?
C60 C62 C61 56.9(13) . 2 ?
C65 C62 C64 56.5(16) 2 2 ?
N1 C62 C64 51.7(12) . 2 ?
C60 C62 C64 119.8(17) . 2 ?
C61 C62 C64 83.2(16) 2 2 ?
C65 C62 C63 67.2(17) 2 . ?
N1 C62 C63 50.8(9) . . ?
C60 C62 C63 114.3(16) . . ?
C61 C62 C63 78.9(16) 2 . ?
C64 C62 C63 97.2(16) 2 . ?
C64 C63 N1 71.5(18) . . ?
C64 C63 C65 123.5(18) . 2 ?
N1 C63 C65 52.0(9) . 2 ?
C64 C63 C62 101(2) . . ?
N1 C63 C62 49.6(9) . . ?
C65 C63 C62 43.4(11) 2 . ?
C64 C63 C61 99(2) . . ?
N1 C63 C61 48.6(9) . . ?
C65 C63 C61 44.6(11) 2 . ?
C62 C63 C61 79.7(12) . . ?
C63 C64 N1 69.7(17) . . ?
C63 C64 C65 128(3) . . ?
N1 C64 C65 57.8(14) . . ?
C63 C64 C61 98(3) . 2 ?
N1 C64 C61 50.6(12) . 2 ?
C65 C64 C61 48.5(14) . 2 ?
C63 C64 C62 100(2) . 2 ?
N1 C64 C62 49.7(11) . 2 ?
C65 C64 C62 46.0(13) . 2 ?
C61 C64 C62 82.1(16) 2 2 ?
C62 C65 C61 121(2) 2 2 ?
C62 C65 N1 60.6(15) 2 . ?
C61 C65 N1 60.2(14) 2 . ?
C62 C65 C64 77.5(19) 2 . ?
C61 C65 C64 75.5(19) 2 . ?
N1 C65 C64 57.8(14) . . ?
C62 C65 C63 69.4(17) 2 2 ?
C61 C65 C63 71.3(17) 2 2 ?
N1 C65 C63 51.2(10) . 2 ?
C64 C65 C63 109.0(18) . 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O18 C18 1.384(5) . ?
O6 C6 1.375(5) . ?
O20 C20 1.376(6) . ?
O25 C25 1.376(5) . ?
O4 C4 1.375(5) . ?
O27 C27 1.391(5) . ?
O13 C13 1.387(5) . ?
O11 C11 1.370(6) . ?
C15 C16 1.391(6) . ?
C15 C20 1.395(6) . ?
C15 C14 1.529(6) . ?
C17 C16 1.392(6) . ?
C17 C18 1.403(6) . ?
C17 C21 1.520(6) . ?
C3 C4 1.394(6) . ?
C3 C2 1.394(6) . ?
C3 C7 1.525(6) . ?
C9 C8 1.388(6) . ?
C9 C10 1.391(6) . ?
C24 C23 1.382(6) . ?
C24 C25 1.409(6) . ?
C24 C28 1.528(6) . ?
C21 C22 1.521(6) . ?
C21 C35 1.548(6) . ?
C1 C6 1.388(6) . ?
C1 C2 1.389(6) . ?
C1 C28 1.533(6) . ?
C22 C27 1.390(6) . ?
C22 C23 1.402(6) . ?
C10 C11 1.394(7) . ?
C10 C14 1.526(6) . ?
C25 C26 1.382(6) . ?
C11 C12 1.392(7) . ?
C7 C8 1.523(6) . ?
C7 C29 1.534(6) . ?
C6 C5 1.388(6) . ?
C18 C19 1.382(7) . ?
C8 C13 1.387(7) . ?
C26 C27 1.377(6) . ?
C4 C5 1.399(6) . ?
C38 C39 1.512(6) . ?
C38 C28 1.541(6) . ?
C13 C12 1.394(7) . ?
C29 C30 1.521(6) . ?
C35 C36 1.522(6) . ?
C14 C32 1.535(6) . ?
C19 C20 1.391(6) . ?
C36 C37 1.494(7) . ?
C39 C40 1.518(7) . ?
C30 C31 1.521(7) . ?
C32 C33 1.499(7) . ?
C33 C34 1.530(8) . ?
N1 C62 1.51(2) 2 ?
N1 C62 1.51(2) . ?
N1 C61 1.53(2) 2 ?
N1 C61 1.53(2) . ?
N1 C63 1.5402(10) 2 ?
N1 C63 1.5402(10) . ?
N1 C65 1.56(3) . ?
N1 C65 1.56(3) 2 ?
N1 C64 1.56(3) . ?
N1 C64 1.56(3) 2 ?
C60 C61 1.54(3) 2 ?
C60 C62 1.55(3) . ?
C61 C65 1.50(3) 2 ?
C61 C60 1.54(3) 2 ?
C61 C62 1.67(3) 2 ?
C61 C64 1.94(4) 2 ?
C61 C63 2.02(3) . ?
C62 C65 1.43(3) 2 ?
C62 C61 1.67(3) 2 ?
C62 C64 1.94(4) 2 ?
C62 C63 1.95(3) . ?
C63 C64 1.03(4) . ?
C63 C65 1.92(4) 2 ?
C64 C65 1.66(4) . ?
C64 C61 1.94(4) 2 ?
C64 C62 1.94(4) 2 ?
C65 C62 1.43(3) 2 ?
C65 C61 1.50(3) 2 ?
C65 C63 1.92(4) 2 ?
O50 C51 1.413(7) . ?
O52 C53 1.445(8) . ?
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
O18 H18 O27 0.84 1.89 2.721(5) 169.6 .
O6 H6 Br1 0.84 2.39 3.229(3) 174.7 .
O20 H20 Br1 0.84 2.41 3.234(3) 167.8 1_665
O25 H25 O6 0.84 1.98 2.815(5) 170.1 .
O4 H4 O13 0.84 1.94 2.778(5) 171.6 .
O27 H27 O50 0.84 1.87 2.695(5) 165.4 2
O13 H13 O50 0.84 1.91 2.711(5) 159.2 .
O11 H11 O20 0.84 1.98 2.804(5) 168.3 .
O50 H50 O13 0.84 2.28 2.711(5) 112.2 .
O52 H52 O18 0.84 1.96 2.718(5) 149.6 .
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
C20 C15 C16 C17 0.4(6) . . . . ?
C14 C15 C16 C17 178.4(4) . . . . ?
C18 C17 C16 C15 -2.4(6) . . . . ?
C21 C17 C16 C15 177.8(4) . . . . ?
C16 C17 C21 C22 85.6(5) . . . . ?
C18 C17 C21 C22 -94.2(5) . . . . ?
C16 C17 C21 C35 -42.5(5) . . . . ?
C18 C17 C21 C35 137.7(4) . . . . ?
C17 C21 C22 C27 94.0(5) . . . . ?
C35 C21 C22 C27 -137.5(4) . . . . ?
C17 C21 C22 C23 -88.2(5) . . . . ?
C35 C21 C22 C23 40.3(6) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C8 C9 C10 C14 178.0(4) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C28 C1 C2 C3 -178.7(4) . . . . ?
C4 C3 C2 C1 -2.1(6) . . . . ?
C7 C3 C2 C1 176.8(4) . . . . ?
C23 C24 C25 O25 178.7(4) . . . . ?
C28 C24 C25 O25 -2.6(7) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
C28 C24 C25 C26 178.0(4) . . . . ?
C25 C24 C23 C22 -0.2(7) . . . . ?
C28 C24 C23 C22 -178.9(4) . . . . ?
C27 C22 C23 C24 1.6(7) . . . . ?
C21 C22 C23 C24 -176.3(4) . . . . ?
C9 C10 C11 O11 179.2(4) . . . . ?
C14 C10 C11 O11 0.4(7) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C14 C10 C11 C12 -179.4(4) . . . . ?
C4 C3 C7 C8 -94.9(5) . . . . ?
C2 C3 C7 C8 86.3(5) . . . . ?
C4 C3 C7 C29 137.5(4) . . . . ?
C2 C3 C7 C29 -41.4(5) . . . . ?
C2 C1 C6 O6 -179.4(4) . . . . ?
C28 C1 C6 O6 -0.1(6) . . . . ?
C2 C1 C6 C5 1.8(6) . . . . ?
C28 C1 C6 C5 -178.9(4) . . . . ?
C16 C17 C18 C19 2.9(6) . . . . ?
C21 C17 C18 C19 -177.2(4) . . . . ?
C16 C17 C18 O18 -177.7(4) . . . . ?
C21 C17 C18 O18 2.1(6) . . . . ?
C10 C9 C8 C13 2.0(6) . . . . ?
C10 C9 C8 C7 -175.4(4) . . . . ?
C3 C7 C8 C13 93.8(5) . . . . ?
C29 C7 C8 C13 -138.1(4) . . . . ?
C3 C7 C8 C9 -88.9(5) . . . . ?
C29 C7 C8 C9 39.2(5) . . . . ?
O25 C25 C26 C27 -179.3(4) . . . . ?
C24 C25 C26 C27 0.2(7) . . . . ?
C2 C3 C4 O4 -179.1(4) . . . . ?
C7 C3 C4 O4 2.0(6) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C7 C3 C4 C5 -177.5(4) . . . . ?
C9 C8 C13 O13 178.9(4) . . . . ?
C7 C8 C13 O13 -3.6(6) . . . . ?
C9 C8 C13 C12 -1.8(6) . . . . ?
C7 C8 C13 C12 175.6(4) . . . . ?
O6 C6 C5 C4 178.7(4) . . . . ?
C1 C6 C5 C4 -2.5(7) . . . . ?
O4 C4 C5 C6 -178.7(4) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C8 C7 C29 C30 172.2(4) . . . . ?
C3 C7 C29 C30 -60.4(5) . . . . ?
C17 C21 C35 C36 -65.0(5) . . . . ?
C22 C21 C35 C36 166.4(4) . . . . ?
C9 C10 C14 C15 87.2(5) . . . . ?
C11 C10 C14 C15 -94.1(5) . . . . ?
C9 C10 C14 C32 -40.7(6) . . . . ?
C11 C10 C14 C32 138.1(4) . . . . ?
C16 C15 C14 C10 -85.1(5) . . . . ?
C20 C15 C14 C10 92.8(5) . . . . ?
C16 C15 C14 C32 42.4(6) . . . . ?
C20 C15 C14 C32 -139.6(4) . . . . ?
C23 C24 C28 C1 87.3(5) . . . . ?
C25 C24 C28 C1 -91.3(5) . . . . ?
C23 C24 C28 C38 -38.8(6) . . . . ?
C25 C24 C28 C38 142.6(4) . . . . ?
C6 C1 C28 C24 95.0(5) . . . . ?
C2 C1 C28 C24 -85.8(5) . . . . ?
C6 C1 C28 C38 -138.1(4) . . . . ?
C2 C1 C28 C38 41.1(5) . . . . ?
C39 C38 C28 C24 -171.6(4) . . . . ?
C39 C38 C28 C1 63.1(5) . . . . ?
O18 C18 C19 C20 179.1(4) . . . . ?
C17 C18 C19 C20 -1.5(7) . . . . ?
O11 C11 C12 C13 -179.1(4) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C8 C13 C12 C11 0.6(7) . . . . ?
O13 C13 C12 C11 179.8(4) . . . . ?
C18 C19 C20 O20 -179.9(4) . . . . ?
C18 C19 C20 C15 -0.6(7) . . . . ?
C16 C15 C20 O20 -179.5(4) . . . . ?
C14 C15 C20 O20 2.4(6) . . . . ?
C16 C15 C20 C19 1.2(6) . . . . ?
C14 C15 C20 C19 -176.9(4) . . . . ?
C25 C26 C27 C22 1.3(7) . . . . ?
C25 C26 C27 O27 -178.4(4) . . . . ?
C23 C22 C27 C26 -2.1(7) . . . . ?
C21 C22 C27 C26 175.8(4) . . . . ?
C23 C22 C27 O27 177.6(4) . . . . ?
C21 C22 C27 O27 -4.5(7) . . . . ?
C21 C35 C36 C37 -175.6(5) . . . . ?
C28 C38 C39 C40 -159.6(4) . . . . ?
C7 C29 C30 C31 -172.6(4) . . . . ?
C10 C14 C32 C33 -62.1(5) . . . . ?
C15 C14 C32 C33 171.6(4) . . . . ?
C14 C32 C33 C34 174.5(4) . . . . ?
C62 N1 C61 C65 -175.9(19) 2 . . 2 ?
C62 N1 C61 C65 4.1(19) . . . 2 ?
C61 N1 C61 C65 -16(15) 2 . . 2 ?
C63 N1 C61 C65 -100.8(17) 2 . . 2 ?
C63 N1 C61 C65 79.2(17) . . . 2 ?
C65 N1 C61 C65 180.000(2) . . . 2 ?
C64 N1 C61 C65 112.6(17) . . . 2 ?
C64 N1 C61 C65 -67.4(17) 2 . . 2 ?
C62 N1 C61 C60 -0.8(14) 2 . . 2 ?
C62 N1 C61 C60 179.2(14) . . . 2 ?
C61 N1 C61 C60 159(14) 2 . . 2 ?
C63 N1 C61 C60 74.3(19) 2 . . 2 ?
C63 N1 C61 C60 -105.7(19) . . . 2 ?
C65 N1 C61 C60 -5(2) . . . 2 ?
C65 N1 C61 C60 175(2) 2 . . 2 ?
C64 N1 C61 C60 -72.2(19) . . . 2 ?
C64 N1 C61 C60 107.8(19) 2 . . 2 ?
C62 N1 C61 C62 180.0 . . . 2 ?
C61 N1 C61 C62 160(15) 2 . . 2 ?
C63 N1 C61 C62 75.0(16) 2 . . 2 ?
C63 N1 C61 C62 -105.0(16) . . . 2 ?
C65 N1 C61 C62 -4.1(19) . . . 2 ?
C65 N1 C61 C62 175.9(19) 2 . . 2 ?
C64 N1 C61 C62 -71.5(16) . . . 2 ?
C64 N1 C61 C62 108.5(16) 2 . . 2 ?
C62 N1 C61 C64 -108.5(16) 2 . . 2 ?
C62 N1 C61 C64 71.5(16) . . . 2 ?
C61 N1 C61 C64 51(16) 2 . . 2 ?
C63 N1 C61 C64 -33.5(15) 2 . . 2 ?
C63 N1 C61 C64 146.5(15) . . . 2 ?
C65 N1 C61 C64 -112.6(17) . . . 2 ?
C65 N1 C61 C64 67.4(17) 2 . . 2 ?
C64 N1 C61 C64 180.000(2) . . . 2 ?
C62 N1 C61 C63 105.0(16) 2 . . . ?
C62 N1 C61 C63 -75.0(16) . . . . ?
C61 N1 C61 C63 -95(15) 2 . . . ?
C63 N1 C61 C63 180.0 2 . . . ?
C65 N1 C61 C63 100.8(17) . . . . ?
C65 N1 C61 C63 -79.2(17) 2 . . . ?
C64 N1 C61 C63 33.5(15) . . . . ?
C64 N1 C61 C63 -146.5(15) 2 . . . ?
C62 N1 C62 C65 57(100) 2 . . 2 ?
C61 N1 C62 C65 175.8(19) 2 . . 2 ?
C61 N1 C62 C65 -4.2(19) . . . 2 ?
C63 N1 C62 C65 98.9(17) 2 . . 2 ?
C63 N1 C62 C65 -81.1(17) . . . 2 ?
C65 N1 C62 C65 180.000(1) . . . 2 ?
C64 N1 C62 C65 -113.3(17) . . . 2 ?
C64 N1 C62 C65 66.7(17) 2 . . 2 ?
C62 N1 C62 C60 -119(100) 2 . . . ?
C61 N1 C62 C60 -0.8(14) 2 . . . ?
C61 N1 C62 C60 179.2(14) . . . . ?
C63 N1 C62 C60 -77.6(18) 2 . . . ?
C63 N1 C62 C60 102.4(18) . . . . ?
C65 N1 C62 C60 3(2) . . . . ?
C65 N1 C62 C60 -177(2) 2 . . . ?
C64 N1 C62 C60 70.2(19) . . . . ?
C64 N1 C62 C60 -109.8(19) 2 . . . ?
C62 N1 C62 C61 -118(100) 2 . . 2 ?
C61 N1 C62 C61 180.000(2) . . . 2 ?
C63 N1 C62 C61 -76.9(16) 2 . . 2 ?
C63 N1 C62 C61 103.1(16) . . . 2 ?
C65 N1 C62 C61 4.2(19) . . . 2 ?
C65 N1 C62 C61 -175.8(19) 2 . . 2 ?
C64 N1 C62 C61 71.0(16) . . . 2 ?
C64 N1 C62 C61 -109.0(16) 2 . . 2 ?
C62 N1 C62 C64 -9(100) 2 . . 2 ?
C61 N1 C62 C64 109.0(16) 2 . . 2 ?
C61 N1 C62 C64 -71.0(16) . . . 2 ?
C63 N1 C62 C64 32.2(15) 2 . . 2 ?
C63 N1 C62 C64 -147.8(15) . . . 2 ?
C65 N1 C62 C64 113.3(17) . . . 2 ?
C65 N1 C62 C64 -66.7(17) 2 . . 2 ?
C64 N1 C62 C64 180.0 . . . 2 ?
C62 N1 C62 C63 139(100) 2 . . . ?
C61 N1 C62 C63 -103.1(16) 2 . . . ?
C61 N1 C62 C63 76.9(16) . . . . ?
C63 N1 C62 C63 180.0 2 . . . ?
C65 N1 C62 C63 -98.9(17) . . . . ?
C65 N1 C62 C63 81.1(17) 2 . . . ?
C64 N1 C62 C63 -32.2(15) . . . . ?
C64 N1 C62 C63 147.8(15) 2 . . . ?
C61 C60 C62 C65 -56(36) 2 . . 2 ?
C61 C60 C62 N1 0.8(14) 2 . . . ?
C61 C60 C62 C64 -57.6(19) 2 . . 2 ?
C61 C60 C62 C63 56.9(16) 2 . . . ?
C62 N1 C63 C64 56(3) 2 . . . ?
C62 N1 C63 C64 -124(3) . . . . ?
C61 N1 C63 C64 -59(3) 2 . . . ?
C61 N1 C63 C64 121(3) . . . . ?
C63 N1 C63 C64 169(35) 2 . . . ?
C65 N1 C63 C64 0(3) . . . . ?
C65 N1 C63 C64 180(3) 2 . . . ?
C64 N1 C63 C64 180.000(4) 2 . . . ?
C62 N1 C63 C65 -123.1(12) 2 . . 2 ?
C62 N1 C63 C65 56.9(12) . . . 2 ?
C61 N1 C63 C65 121.1(13) 2 . . 2 ?
C61 N1 C63 C65 -58.9(13) . . . 2 ?
C63 N1 C63 C65 -11(35) 2 . . 2 ?
C65 N1 C63 C65 180.000(2) . . . 2 ?
C64 N1 C63 C65 -180(3) . . . 2 ?
C64 N1 C63 C65 0(3) 2 . . 2 ?
C62 N1 C63 C62 180.000(1) 2 . . . ?
C61 N1 C63 C62 64.2(13) 2 . . . ?
C61 N1 C63 C62 -115.8(13) . . . . ?
C63 N1 C63 C62 -68(35) 2 . . . ?
C65 N1 C63 C62 123.1(12) . . . . ?
C65 N1 C63 C62 -56.9(12) 2 . . . ?
C64 N1 C63 C62 124(3) . . . . ?
C64 N1 C63 C62 -56(3) 2 . . . ?
C62 N1 C63 C61 -64.2(13) 2 . . . ?
C62 N1 C63 C61 115.8(13) . . . . ?
C61 N1 C63 C61 180.0 2 . . . ?
C63 N1 C63 C61 48(35) 2 . . . ?
C65 N1 C63 C61 -121.1(13) . . . . ?
C65 N1 C63 C61 58.9(13) 2 . . . ?
C64 N1 C63 C61 -121(3) . . . . ?
C64 N1 C63 C61 59(3) 2 . . . ?
C65 C62 C63 C64 128(3) 2 . . . ?
N1 C62 C63 C64 54(2) . . . . ?
C60 C62 C63 C64 -49(3) . . . . ?
C61 C62 C63 C64 -3(3) 2 . . . ?
C64 C62 C63 C64 79(3) 2 . . . ?
C65 C62 C63 N1 73.9(15) 2 . . . ?
C60 C62 C63 N1 -102.4(17) . . . . ?
C61 C62 C63 N1 -56.7(12) 2 . . . ?
C64 C62 C63 N1 24.9(11) 2 . . . ?
N1 C62 C63 C65 -73.9(15) . . . 2 ?
C60 C62 C63 C65 -176(2) . . . 2 ?
C61 C62 C63 C65 -130.6(19) 2 . . 2 ?
C64 C62 C63 C65 -49.0(16) 2 . . 2 ?
C65 C62 C63 C61 30.5(15) 2 . . . ?
N1 C62 C63 C61 -43.4(9) . . . . ?
C60 C62 C63 C61 -145.8(17) . . . . ?
C61 C62 C63 C61 -100.1(14) 2 . . . ?
C64 C62 C63 C61 -18.5(13) 2 . . . ?
C65 C61 C63 C64 -130(3) 2 . . . ?
N1 C61 C63 C64 -56(2) . . . . ?
C60 C61 C63 C64 43(3) 2 . . . ?
C62 C61 C63 C64 -1(3) 2 . . . ?
C64 C61 C63 C64 -81(3) 2 . . . ?
C65 C61 C63 N1 -74.0(16) 2 . . . ?
C60 C61 C63 N1 99.2(18) 2 . . . ?
C62 C61 C63 N1 55.1(13) 2 . . . ?
C64 C61 C63 N1 -25.7(11) 2 . . . ?
N1 C61 C63 C65 74.0(16) . . . 2 ?
C60 C61 C63 C65 173(2) 2 . . 2 ?
C62 C61 C63 C65 129(2) 2 . . 2 ?
C64 C61 C63 C65 48.3(16) 2 . . 2 ?
C65 C61 C63 C62 -29.8(15) 2 . . . ?
N1 C61 C63 C62 44.2(9) . . . . ?
C60 C61 C63 C62 143.4(18) 2 . . . ?
C62 C61 C63 C62 99.3(15) 2 . . . ?
C64 C61 C63 C62 18.5(13) 2 . . . ?
C65 C63 C64 N1 0(3) 2 . . . ?
C62 C63 C64 N1 -40.3(12) . . . . ?
C61 C63 C64 N1 40.8(12) . . . . ?
N1 C63 C64 C65 1(3) . . . . ?
C65 C63 C64 C65 1(6) 2 . . . ?
C62 C63 C64 C65 -40(4) . . . . ?
C61 C63 C64 C65 41(4) . . . . ?
N1 C63 C64 C61 42.9(13) . . . 2 ?
C65 C63 C64 C61 43(3) 2 . . 2 ?
C62 C63 C64 C61 3(2) . . . 2 ?
C61 C63 C64 C61 83.7(19) . . . 2 ?
N1 C63 C64 C62 -40.3(14) . . . 2 ?
C65 C63 C64 C62 -40(4) 2 . . 2 ?
C62 C63 C64 C62 -81(2) . . . 2 ?
C61 C63 C64 C62 0(2) . . . 2 ?
C62 N1 C64 C63 -123(3) 2 . . . ?
C62 N1 C64 C63 57(3) . . . . ?
C61 N1 C64 C63 119(3) 2 . . . ?
C61 N1 C64 C63 -61(3) . . . . ?
C63 N1 C64 C63 180.0 2 . . . ?
C65 N1 C64 C63 179(3) . . . . ?
C65 N1 C64 C63 -1(3) 2 . . . ?
C64 N1 C64 C63 134(100) 2 . . . ?
C62 N1 C64 C65 57.2(14) 2 . . . ?
C62 N1 C64 C65 -122.8(14) . . . . ?
C61 N1 C64 C65 -60.3(14) 2 . . . ?
C61 N1 C64 C65 119.7(14) . . . . ?
C63 N1 C64 C65 1(3) 2 . . . ?
C63 N1 C64 C65 -179(3) . . . . ?
C65 N1 C64 C65 180.000(3) 2 . . . ?
C64 N1 C64 C65 -46(100) 2 . . . ?
C62 N1 C64 C61 117.5(13) 2 . . 2 ?
C62 N1 C64 C61 -62.5(13) . . . 2 ?
C61 N1 C64 C61 180.000(2) . . . 2 ?
C63 N1 C64 C61 61(3) 2 . . 2 ?
C63 N1 C64 C61 -119(3) . . . 2 ?
C65 N1 C64 C61 60.3(14) . . . 2 ?
C65 N1 C64 C61 -119.7(14) 2 . . 2 ?
C64 N1 C64 C61 14(100) 2 . . 2 ?
C62 N1 C64 C62 180.0 . . . 2 ?
C61 N1 C64 C62 -117.5(13) 2 . . 2 ?
C61 N1 C64 C62 62.5(13) . . . 2 ?
C63 N1 C64 C62 -57(3) 2 . . 2 ?
C63 N1 C64 C62 123(3) . . . 2 ?
C65 N1 C64 C62 -57.2(14) . . . 2 ?
C65 N1 C64 C62 122.8(14) 2 . . 2 ?
C64 N1 C64 C62 -103(100) 2 . . 2 ?
C62 N1 C65 C62 180.0 . . . 2 ?
C61 N1 C65 C62 -175(2) 2 . . 2 ?
C61 N1 C65 C62 5(2) . . . 2 ?
C63 N1 C65 C62 -86.2(17) 2 . . 2 ?
C63 N1 C65 C62 93.8(17) . . . 2 ?
C65 N1 C65 C62 80(67) 2 . . 2 ?
C64 N1 C65 C62 93.4(19) . . . 2 ?
C64 N1 C65 C62 -86.6(19) 2 . . 2 ?
C62 N1 C65 C61 175(2) 2 . . 2 ?
C62 N1 C65 C61 -5(2) . . . 2 ?
C61 N1 C65 C61 180.000(2) . . . 2 ?
C63 N1 C65 C61 89.2(16) 2 . . 2 ?
C63 N1 C65 C61 -90.8(16) . . . 2 ?
C65 N1 C65 C61 -104(68) 2 . . 2 ?
C64 N1 C65 C61 -91.1(18) . . . 2 ?
C64 N1 C65 C61 88.9(18) 2 . . 2 ?
C62 N1 C65 C64 -93.4(19) 2 . . . ?
C62 N1 C65 C64 86.6(19) . . . . ?
C61 N1 C65 C64 91.1(18) 2 . . . ?
C61 N1 C65 C64 -88.9(18) . . . . ?
C63 N1 C65 C64 -179.7(19) 2 . . . ?
C63 N1 C65 C64 0.3(19) . . . . ?
C65 N1 C65 C64 -13(71) 2 . . . ?
C64 N1 C65 C64 180.000(2) 2 . . . ?
C62 N1 C65 C63 86.2(17) 2 . . 2 ?
C62 N1 C65 C63 -93.8(17) . . . 2 ?
C61 N1 C65 C63 -89.2(16) 2 . . 2 ?
C61 N1 C65 C63 90.8(16) . . . 2 ?
C63 N1 C65 C63 180.0 . . . 2 ?
C65 N1 C65 C63 166(69) 2 . . 2 ?
C64 N1 C65 C63 179.7(19) . . . 2 ?
C64 N1 C65 C63 -0.3(19) 2 . . 2 ?
C63 C64 C65 C62 -64(4) . . . 2 ?
N1 C64 C65 C62 -63.0(15) . . . 2 ?
C61 C64 C65 C62 -127(2) 2 . . 2 ?
C63 C64 C65 C61 63(4) . . . 2 ?
N1 C64 C65 C61 63.6(14) . . . 2 ?
C62 C64 C65 C61 127(2) 2 . . 2 ?
C63 C64 C65 N1 -1(3) . . . . ?
C61 C64 C65 N1 -63.6(14) 2 . . . ?
C62 C64 C65 N1 63.0(15) 2 . . . ?
C63 C64 C65 C63 -1(5) . . . 2 ?
N1 C64 C65 C63 -0.3(16) . . . 2 ?
C61 C64 C65 C63 -63.9(19) 2 . . 2 ?
C62 C64 C65 C63 62.7(18) 2 . . 2 ?
