#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052239.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_7052239
loop_
_publ_author_name
'Torsten Müller'
'Wilhelm Seichter'
'Edwin Weber'
_publ_section_title
;
 Synthesis, crystalline inclusion and structural study of bulkily
 stoppered and rigid framework molecular constructions
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              751
_journal_paper_doi               10.1039/b516244k
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C57 H62.5 N2.5'
_chemical_formula_weight         782.60
_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                98.037(3)
_cell_angle_beta                 105.183(3)
_cell_angle_gamma                99.764(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7534(6)
_cell_length_b                   11.5581(6)
_cell_length_c                   19.0689(11)
_cell_measurement_temperature    93(2)
_cell_volume                     2211.5(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52178
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       splitter
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0470
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                7383
_reflns_number_total             10895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516244k.txt
_cod_data_source_block           tomu_7x_0m
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C57 H62.50 N2.50'
_cod_database_code               7052239
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
C1 C 0.47258(11) -0.25046(9) 0.31990(6) 0.0181(3) Uani 1 1 d . . .
C2 C 0.36018(11) -0.36270(9) 0.30395(7) 0.0231(3) Uani 1 1 d . . .
H2A H 0.3274 -0.3658 0.3477 0.028 Uiso 1 1 calc R . .
H2B H 0.2859 -0.3587 0.2615 0.028 Uiso 1 1 calc R . .
C3 C 0.41293(11) -0.47552(9) 0.28614(7) 0.0260(3) Uani 1 1 d . . .
H3 H 0.3407 -0.5481 0.2760 0.031 Uiso 1 1 calc R . .
C4 C 0.52693(12) -0.48126(10) 0.35241(7) 0.0283(3) Uani 1 1 d . . .
H4A H 0.4956 -0.4837 0.3967 0.034 Uiso 1 1 calc R . .
H4B H 0.5595 -0.5550 0.3419 0.034 Uiso 1 1 calc R . .
C5 C 0.63889(11) -0.37173(9) 0.36747(7) 0.0226(3) Uani 1 1 d . . .
H5 H 0.7135 -0.3765 0.4104 0.027 Uiso 1 1 calc R . .
C6 C 0.58755(11) -0.25887(10) 0.38611(6) 0.0223(3) Uani 1 1 d . . .
H6A H 0.6597 -0.1872 0.3972 0.027 Uiso 1 1 calc R . .
H6B H 0.5567 -0.2617 0.4305 0.027 Uiso 1 1 calc R . .
C7 C 0.46201(12) -0.47074(10) 0.21786(7) 0.0271(3) Uani 1 1 d . . .
H7A H 0.4943 -0.5440 0.2056 0.033 Uiso 1 1 calc R . .
H7B H 0.3885 -0.4670 0.1749 0.033 Uiso 1 1 calc R . .
C8 C 0.57358(11) -0.36048(9) 0.23344(7) 0.0217(3) Uani 1 1 d . . .
H8 H 0.6056 -0.3578 0.1888 0.026 Uiso 1 1 calc R . .
C9 C 0.52179(11) -0.24720(9) 0.25113(6) 0.0222(3) Uani 1 1 d . . .
H9A H 0.4486 -0.2424 0.2083 0.027 Uiso 1 1 calc R . .
H9B H 0.5932 -0.1754 0.2605 0.027 Uiso 1 1 calc R . .
C10 C 0.68701(11) -0.36721(10) 0.29929(6) 0.0230(3) Uani 1 1 d . . .
H10A H 0.7213 -0.4396 0.2877 0.028 Uiso 1 1 calc R . .
H10B H 0.7597 -0.2963 0.3093 0.028 Uiso 1 1 calc R . .
C11 C 0.42488(11) -0.14132(9) 0.33812(6) 0.0196(3) Uani 1 1 d . . .
C12 C 0.39142(11) -0.04961(9) 0.35467(6) 0.0198(3) Uani 1 1 d . . .
C13 C 0.35812(11) 0.05687(9) 0.37492(6) 0.0196(3) Uani 1 1 d . . .
C14 C 0.33429(11) 0.15320(9) 0.39315(6) 0.0193(3) Uani 1 1 d . . .
C15 C 0.31074(11) 0.26296(10) 0.41530(6) 0.0196(3) Uani 1 1 d . . .
C16 C 0.29006(11) 0.35971(9) 0.43544(6) 0.0197(3) Uani 1 1 d . . .
C17 C 0.26081(11) 0.46701(9) 0.45898(6) 0.0212(3) Uani 1 1 d . . .
C18 C 0.23157(11) 0.55893(9) 0.47932(6) 0.0212(3) Uani 1 1 d . . .
C19 C 0.19854(11) 0.67253(9) 0.50542(6) 0.0196(3) Uani 1 1 d . . .
C20 C 0.31084(11) 0.77727(9) 0.50815(7) 0.0224(3) Uani 1 1 d . . .
H20A H 0.3948 0.7686 0.5417 0.027 Uiso 1 1 calc R . .
H20B H 0.3217 0.7760 0.4581 0.027 Uiso 1 1 calc R . .
C21 C 0.27855(11) 0.89647(9) 0.53589(6) 0.0230(3) Uani 1 1 d . . .
H21 H 0.3518 0.9639 0.5376 0.028 Uiso 1 1 calc R . .
C22 C 0.26341(12) 0.89865(10) 0.61324(7) 0.0300(3) Uani 1 1 d . . .
H22A H 0.2438 0.9760 0.6316 0.036 Uiso 1 1 calc R . .
H22B H 0.3468 0.8905 0.6476 0.036 Uiso 1 1 calc R . .
C23 C 0.15162(13) 0.79613(10) 0.61098(8) 0.0349(4) Uani 1 1 d . . .
H23 H 0.1411 0.7981 0.6617 0.042 Uiso 1 1 calc R . .
C24 C 0.18312(13) 0.67614(10) 0.58357(7) 0.0320(3) Uani 1 1 d . . .
H24A H 0.2658 0.6664 0.6178 0.038 Uiso 1 1 calc R . .
H24B H 0.1110 0.6095 0.5826 0.038 Uiso 1 1 calc R . .
C25 C 0.02344(13) 0.80880(11) 0.55774(9) 0.0451(4) Uani 1 1 d . . .
H25A H -0.0491 0.7421 0.5561 0.054 Uiso 1 1 calc R . .
H25B H 0.0008 0.8848 0.5756 0.054 Uiso 1 1 calc R . .
C26 C 0.03826(12) 0.80737(10) 0.48038(8) 0.0368(4) Uani 1 1 d . . .
H26 H -0.0458 0.8170 0.4462 0.044 Uiso 1 1 calc R . .
C27 C 0.06943(11) 0.68744(10) 0.45227(7) 0.0323(3) Uani 1 1 d . . .
H27A H 0.0790 0.6856 0.4019 0.039 Uiso 1 1 calc R . .
H27B H -0.0038 0.6208 0.4497 0.039 Uiso 1 1 calc R . .
C28 C 0.15083(12) 0.91001(10) 0.48323(7) 0.0311(3) Uani 1 1 d . . .
H28A H 0.1610 0.9093 0.4331 0.037 Uiso 1 1 calc R . .
H28B H 0.1302 0.9874 0.5004 0.037 Uiso 1 1 calc R . .
C1A C 0.34619(11) -0.04334(9) 0.08545(6) 0.0196(3) Uani 1 1 d . . .
C2A C 0.26763(12) -0.05807(9) 0.14200(7) 0.0241(3) Uani 1 1 d . . .
H2A1 H 0.1876 -0.1227 0.1198 0.029 Uiso 1 1 calc R . .
H2A2 H 0.3224 -0.0805 0.1863 0.029 Uiso 1 1 calc R . .
C3A C 0.22794(12) 0.06017(10) 0.16458(7) 0.0268(3) Uani 1 1 d . . .
H3A H 0.1773 0.0506 0.2013 0.032 Uiso 1 1 calc R . .
C4A C 0.14148(12) 0.09268(10) 0.09568(7) 0.0283(3) Uani 1 1 d . . .
H4A1 H 0.1141 0.1680 0.1099 0.034 Uiso 1 1 calc R . .
H4A2 H 0.0610 0.0286 0.0733 0.034 Uiso 1 1 calc R . .
C5A C 0.21842(12) 0.10812(9) 0.03940(7) 0.0252(3) Uani 1 1 d . . .
H5A H 0.1618 0.1300 -0.0052 0.030 Uiso 1 1 calc R . .
C6A C 0.25897(11) -0.00935(9) 0.01648(6) 0.0231(3) Uani 1 1 d . . .
H6A1 H 0.3085 0.0004 -0.0202 0.028 Uiso 1 1 calc R . .
H6A2 H 0.1792 -0.0739 -0.0068 0.028 Uiso 1 1 calc R . .
C7A C 0.35182(12) 0.15944(10) 0.19930(7) 0.0305(3) Uani 1 1 d . . .
H7A1 H 0.4078 0.1386 0.2438 0.037 Uiso 1 1 calc R . .
H7A2 H 0.3266 0.2353 0.2147 0.037 Uiso 1 1 calc R . .
C8A C 0.42906(12) 0.17528(10) 0.14317(7) 0.0278(3) Uani 1 1 d . . .
H8A H 0.5096 0.2408 0.1659 0.033 Uiso 1 1 calc R . .
C9A C 0.47017(11) 0.05798(9) 0.12064(7) 0.0263(3) Uani 1 1 d . . .
H9A1 H 0.5272 0.0371 0.1648 0.032 Uiso 1 1 calc R . .
H9A2 H 0.5211 0.0681 0.0847 0.032 Uiso 1 1 calc R . .
C10A C 0.34221(12) 0.20744(10) 0.07447(7) 0.0292(3) Uani 1 1 d . . .
H10C H 0.3166 0.2838 0.0885 0.035 Uiso 1 1 calc R . .
H10D H 0.3923 0.2182 0.0382 0.035 Uiso 1 1 calc R . .
C11A C 0.38527(11) -0.15582(9) 0.06441(6) 0.0204(3) Uani 1 1 d . . .
C12A C 0.41726(11) -0.24883(9) 0.04894(6) 0.0194(3) Uani 1 1 d . . .
C13A C 0.45250(11) -0.35489(9) 0.03013(6) 0.0190(3) Uani 1 1 d . . .
C14A C 0.48271(11) -0.44769(9) 0.01120(6) 0.0192(3) Uani 1 1 d . . .
N1G1 N 0.72257(13) 0.42274(13) 0.15187(7) 0.0377(3) Uani 1 1 d . . .
H1GA H 0.6689(17) 0.3693(16) 0.1035(10) 0.118(8) Uiso 1 1 d . . .
H2GA H 0.7518(15) 0.4984(13) 0.1522(8) 0.074(6) Uiso 1 1 d . . .
C1G1 C 0.82846(12) 0.37330(10) 0.18491(7) 0.0229(3) Uani 1 1 d . . .
C2G1 C 0.93359(12) 0.44066(10) 0.24297(7) 0.0283(3) Uani 1 1 d . . .
H2G1 H 0.9352 0.5221 0.2605 0.034 Uiso 1 1 calc R . .
C3G1 C 1.03619(13) 0.39018(12) 0.27563(7) 0.0371(4) Uani 1 1 d . . .
H3G1 H 1.1078 0.4374 0.3154 0.045 Uiso 1 1 calc R . .
C4G1 C 1.03598(14) 0.27148(13) 0.25106(7) 0.0382(4) Uani 1 1 d . . .
H4G1 H 1.1071 0.2372 0.2733 0.046 Uiso 1 1 calc R . .
C5G1 C 0.93119(13) 0.20445(11) 0.19398(8) 0.0326(3) Uani 1 1 d . . .
H5G1 H 0.9298 0.1229 0.1769 0.039 Uiso 1 1 calc R . .
C6G1 C 0.82789(12) 0.25351(10) 0.16107(7) 0.0273(3) Uani 1 1 d . . .
H6G1 H 0.7558 0.2054 0.1219 0.033 Uiso 1 1 calc R . .
N1G2 N 0.81426(13) 0.65231(10) 0.08167(7) 0.0381(3) Uani 1 1 d . . .
H1GB H 0.7531(15) 0.6674(13) 0.0441(8) 0.076(6) Uiso 1 1 d . . .
H2GB H 0.8839(16) 0.6121(14) 0.0642(9) 0.103(6) Uiso 1 1 d . . .
C1G2 C 0.86762(12) 0.74424(10) 0.14415(7) 0.0245(3) Uani 1 1 d . . .
C2G2 C 0.84648(13) 0.91512(10) 0.22456(7) 0.0315(3) Uani 1 1 d . . .
H2G2 H 0.7974 0.9729 0.2350 0.038 Uiso 1 1 calc R . .
C3G2 C 0.79654(12) 0.83001(10) 0.16015(7) 0.0267(3) Uani 1 1 d . . .
H3G2 H 0.7137 0.8297 0.1266 0.032 Uiso 1 1 calc R . .
C4G2 C 0.96679(14) 0.91748(12) 0.27402(8) 0.0396(4) Uani 1 1 d . . .
H4G2 H 1.0005 0.9763 0.3183 0.048 Uiso 1 1 calc R . .
C5G2 C 1.03745(13) 0.83302(12) 0.25814(8) 0.0389(4) Uani 1 1 d . . .
H5G2 H 1.1207 0.8343 0.2916 0.047 Uiso 1 1 calc R . .
C6G2 C 0.98826(12) 0.74669(11) 0.19402(7) 0.0296(3) Uani 1 1 d . . .
H6G2 H 1.0374 0.6887 0.1841 0.036 Uiso 1 1 calc R . .
N1G3 N 0.1044(3) 0.4195(2) 0.11465(17) 0.0247(6) Uani 0.50 1 d P . .
H1GC H 0.048(2) 0.3692(19) 0.1333(13) 0.058(8) Uiso 0.50 1 d P . .
H2GC H 0.168(2) 0.4806(19) 0.1528(12) 0.076(8) Uiso 0.50 1 d P . .
C1G3 C 0.05432(15) 0.45852(13) 0.06411(10) 0.0453(4) Uani 1 1 d . . .
C2G3 C -0.06284(15) 0.39441(12) 0.01282(10) 0.0495(5) Uani 1 1 d . . .
H2G3 H -0.1064 0.3215 0.0215 0.059 Uiso 1 1 calc R . .
C3G3 C 0.11676(15) 0.56519(13) 0.05037(10) 0.0488(4) Uani 1 1 d . . .
H3G3 H 0.1970 0.6102 0.0848 0.059 Uiso 1 1 calc R . .
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'
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
C11 C1 C9 110.24(9) . . ?
C11 C1 C6 109.30(9) . . ?
C9 C1 C6 109.11(9) . . ?
C11 C1 C2 110.28(9) . . ?
C9 C1 C2 108.95(9) . . ?
C6 C1 C2 108.93(9) . . ?
C3 C2 C1 109.29(9) . . ?
C4 C3 C7 109.58(9) . . ?
C4 C3 C2 109.31(10) . . ?
C7 C3 C2 109.51(10) . . ?
C5 C4 C3 109.83(10) . . ?
C10 C5 C4 109.91(10) . . ?
C10 C5 C6 109.78(9) . . ?
C4 C5 C6 108.81(9) . . ?
C5 C6 C1 109.76(9) . . ?
C8 C7 C3 109.67(9) . . ?
C10 C8 C7 109.51(10) . . ?
C10 C8 C9 109.61(9) . . ?
C7 C8 C9 109.32(9) . . ?
C8 C9 C1 109.79(9) . . ?
C5 C10 C8 109.80(9) . . ?
C12 C11 C1 177.17(13) . . ?
C11 C12 C13 177.86(13) . . ?
C14 C13 C12 177.18(12) . . ?
C13 C14 C15 178.37(14) . . ?
C16 C15 C14 179.45(13) . . ?
C15 C16 C17 177.12(13) . . ?
C18 C17 C16 178.07(13) . . ?
C17 C18 C19 178.77(14) . . ?
C18 C19 C24 110.13(9) . . ?
C18 C19 C27 110.52(9) . . ?
C24 C19 C27 109.47(10) . . ?
C18 C19 C20 109.13(9) . . ?
C24 C19 C20 108.90(9) . . ?
C27 C19 C20 108.66(10) . . ?
C21 C20 C19 109.84(9) . . ?
C28 C21 C22 109.79(10) . . ?
C28 C21 C20 109.33(10) . . ?
C22 C21 C20 109.55(10) . . ?
C21 C22 C23 109.66(10) . . ?
C25 C23 C22 109.52(11) . . ?
C25 C23 C24 108.83(11) . . ?
C22 C23 C24 109.66(10) . . ?
C19 C24 C23 109.72(10) . . ?
C26 C25 C23 110.27(10) . . ?
C25 C26 C28 109.44(11) . . ?
C25 C26 C27 109.20(11) . . ?
C28 C26 C27 109.54(10) . . ?
C26 C27 C19 109.37(10) . . ?
C21 C28 C26 109.71(10) . . ?
C11A C1A C9A 109.79(9) . . ?
C11A C1A C2A 109.62(9) . . ?
C9A C1A C2A 109.22(9) . . ?
C11A C1A C6A 110.19(9) . . ?
C9A C1A C6A 108.91(10) . . ?
C2A C1A C6A 109.09(9) . . ?
C3A C2A C1A 109.57(9) . . ?
C7A C3A C4A 109.60(10) . . ?
C7A C3A C2A 109.56(10) . . ?
C4A C3A C2A 109.17(10) . . ?
C3A C4A C5A 109.86(10) . . ?
C10A C5A C4A 109.28(10) . . ?
C10A C5A C6A 109.29(10) . . ?
C4A C5A C6A 109.64(9) . . ?
C5A C6A C1A 109.58(9) . . ?
C3A C7A C8A 109.73(10) . . ?
C10A C8A C7A 109.57(10) . . ?
C10A C8A C9A 109.29(10) . . ?
C7A C8A C9A 109.45(10) . . ?
C8A C9A C1A 109.68(9) . . ?
C5A C10A C8A 109.97(10) . . ?
C12A C11A C1A 178.27(13) . . ?
C11A C12A C13A 179.05(14) . . ?
C14A C13A C12A 177.85(13) . . ?
C13A C14A C14A 179.12(17) . 2_645 ?
C2G1 C1G1 C6G1 118.54(11) . . ?
C2G1 C1G1 N1G1 121.11(12) . . ?
C6G1 C1G1 N1G1 120.33(12) . . ?
C3G1 C2G1 C1G1 120.42(12) . . ?
C2G1 C3G1 C4G1 120.80(13) . . ?
C5G1 C4G1 C3G1 118.77(12) . . ?
C4G1 C5G1 C6G1 121.05(12) . . ?
C5G1 C6G1 C1G1 120.42(12) . . ?
C6G2 C1G2 C3G2 118.81(11) . . ?
C6G2 C1G2 N1G2 120.24(12) . . ?
C3G2 C1G2 N1G2 120.79(12) . . ?
C3G2 C2G2 C4G2 120.92(12) . . ?
C2G2 C3G2 C1G2 120.12(12) . . ?
C2G2 C4G2 C5G2 119.03(13) . . ?
C4G2 C5G2 C6G2 120.69(13) . . ?
C5G2 C6G2 C1G2 120.42(12) . . ?
N1G3 C1G3 C2G3 120.6(2) . . ?
N1G3 C1G3 C3G3 120.5(2) . . ?
C2G3 C1G3 C3G3 118.68(17) . . ?
C3G3 C2G3 C1G3 120.99(15) 2_565 . ?
C2G3 C3G3 C1G3 120.33(16) 2_565 . ?
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 C11 1.4715(14) . ?
C1 C9 1.5399(15) . ?
C1 C6 1.5457(15) . ?
C1 C2 1.5497(15) . ?
C2 C3 1.5380(14) . ?
C3 C4 1.5309(16) . ?
C3 C7 1.5321(16) . ?
C4 C5 1.5281(15) . ?
C5 C10 1.5242(15) . ?
C5 C6 1.5331(14) . ?
C7 C8 1.5300(15) . ?
C8 C10 1.5256(15) . ?
C8 C9 1.5364(14) . ?
C11 C12 1.2034(14) . ?
C12 C13 1.3715(14) . ?
C13 C14 1.2089(13) . ?
C14 C15 1.3664(14) . ?
C15 C16 1.2068(14) . ?
C16 C17 1.3743(14) . ?
C17 C18 1.2001(14) . ?
C18 C19 1.4716(14) . ?
C19 C24 1.5377(16) . ?
C19 C27 1.5420(15) . ?
C19 C20 1.5428(15) . ?
C20 C21 1.5341(14) . ?
C21 C28 1.5210(16) . ?
C21 C22 1.5231(16) . ?
C22 C23 1.5251(16) . ?
C23 C25 1.5260(18) . ?
C23 C24 1.5365(15) . ?
C25 C26 1.5229(19) . ?
C26 C28 1.5284(17) . ?
C26 C27 1.5378(14) . ?
C1A C11A 1.4682(14) . ?
C1A C9A 1.5432(15) . ?
C1A C2A 1.5443(15) . ?
C1A C6A 1.5451(15) . ?
C2A C3A 1.5378(14) . ?
C3A C7A 1.5285(16) . ?
C3A C4A 1.5323(16) . ?
C4A C5A 1.5287(15) . ?
C5A C10A 1.5289(16) . ?
C5A C6A 1.5360(14) . ?
C7A C8A 1.5289(16) . ?
C8A C10A 1.5296(16) . ?
C8A C9A 1.5357(14) . ?
C11A C12A 1.2045(14) . ?
C12A C13A 1.3714(14) . ?
C13A C14A 1.2074(13) . ?
C14A C14A 1.369(2) 2_645 ?
N1G1 C1G1 1.4020(15) . ?
C1G1 C2G1 1.3838(16) . ?
C1G1 C6G1 1.3940(15) . ?
C2G1 C3G1 1.3804(16) . ?
C3G1 C4G1 1.3858(17) . ?
C4G1 C5G1 1.3713(17) . ?
C5G1 C6G1 1.3774(16) . ?
N1G2 C1G2 1.3996(16) . ?
C1G2 C6G2 1.3864(16) . ?
C1G2 C3G2 1.3981(15) . ?
C2G2 C3G2 1.3792(15) . ?
C2G2 C4G2 1.3805(17) . ?
C4G2 C5G2 1.3826(17) . ?
C5G2 C6G2 1.3825(17) . ?
N1G3 C1G3 1.164(3) . ?
C1G3 C2G3 1.389(2) . ?
C1G3 C3G3 1.393(2) . ?
C2G3 C3G3 1.374(2) 2_565 ?
C3G3 C2G3 1.375(2) 2_565 ?
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
C11 C1 C2 C3 -179.22(10) . . . . ?
C9 C1 C2 C3 59.65(12) . . . . ?
C6 C1 C2 C3 -59.28(12) . . . . ?
C1 C2 C3 C4 59.93(13) . . . . ?
C1 C2 C3 C7 -60.13(13) . . . . ?
C7 C3 C4 C5 58.89(12) . . . . ?
C2 C3 C4 C5 -61.12(12) . . . . ?
C3 C4 C5 C10 -59.04(12) . . . . ?
C3 C4 C5 C6 61.19(12) . . . . ?
C10 C5 C6 C1 59.60(12) . . . . ?
C4 C5 C6 C1 -60.71(13) . . . . ?
C11 C1 C6 C5 -179.49(9) . . . . ?
C9 C1 C6 C5 -58.88(12) . . . . ?
C2 C1 C6 C5 59.95(12) . . . . ?
C4 C3 C7 C8 -59.34(11) . . . . ?
C2 C3 C7 C8 60.55(12) . . . . ?
C3 C7 C8 C10 59.79(11) . . . . ?
C3 C7 C8 C9 -60.32(12) . . . . ?
C10 C8 C9 C1 -59.79(12) . . . . ?
C7 C8 C9 C1 60.26(12) . . . . ?
C11 C1 C9 C8 179.01(9) . . . . ?
C6 C1 C9 C8 58.97(12) . . . . ?
C2 C1 C9 C8 -59.84(12) . . . . ?
C4 C5 C10 C8 59.50(11) . . . . ?
C6 C5 C10 C8 -60.14(12) . . . . ?
C7 C8 C10 C5 -59.81(11) . . . . ?
C9 C8 C10 C5 60.12(12) . . . . ?
C9 C1 C11 C12 -84(3) . . . . ?
C6 C1 C11 C12 36(3) . . . . ?
C2 C1 C11 C12 156(3) . . . . ?
C1 C11 C12 C13 0(6) . . . . ?
C11 C12 C13 C14 23(6) . . . . ?
C12 C13 C14 C15 -41(7) . . . . ?
C13 C14 C15 C16 -58(15) . . . . ?
C14 C15 C16 C17 -65(14) . . . . ?
C15 C16 C17 C18 -14(6) . . . . ?
C16 C17 C18 C19 142(5) . . . . ?
C17 C18 C19 C24 -71(6) . . . . ?
C17 C18 C19 C27 168(92) . . . . ?
C17 C18 C19 C20 49(6) . . . . ?
C18 C19 C20 C21 -179.53(10) . . . . ?
C24 C19 C20 C21 -59.28(12) . . . . ?
C27 C19 C20 C21 59.89(12) . . . . ?
C19 C20 C21 C28 -60.37(13) . . . . ?
C19 C20 C21 C22 59.98(13) . . . . ?
C28 C21 C22 C23 59.86(12) . . . . ?
C20 C21 C22 C23 -60.21(13) . . . . ?
C21 C22 C23 C25 -59.14(12) . . . . ?
C21 C22 C23 C24 60.22(14) . . . . ?
C18 C19 C24 C23 178.78(10) . . . . ?
C27 C19 C24 C23 -59.52(13) . . . . ?
C20 C19 C24 C23 59.15(13) . . . . ?
C25 C23 C24 C19 59.85(13) . . . . ?
C22 C23 C24 C19 -59.94(14) . . . . ?
C22 C23 C25 C26 59.07(13) . . . . ?
C24 C23 C25 C26 -60.81(13) . . . . ?
C23 C25 C26 C28 -58.98(13) . . . . ?
C23 C25 C26 C27 60.91(13) . . . . ?
C25 C26 C27 C19 -59.63(14) . . . . ?
C28 C26 C27 C19 60.21(15) . . . . ?
C18 C19 C27 C26 -179.35(10) . . . . ?
C24 C19 C27 C26 59.19(13) . . . . ?
C20 C19 C27 C26 -59.63(13) . . . . ?
C22 C21 C28 C26 -59.86(12) . . . . ?
C20 C21 C28 C26 60.34(13) . . . . ?
C25 C26 C28 C21 59.20(12) . . . . ?
C27 C26 C28 C21 -60.49(14) . . . . ?
C11A C1A C2A C3A 179.44(10) . . . . ?
C9A C1A C2A C3A 59.12(12) . . . . ?
C6A C1A C2A C3A -59.82(12) . . . . ?
C1A C2A C3A C7A -59.76(13) . . . . ?
C1A C2A C3A C4A 60.27(12) . . . . ?
C7A C3A C4A C5A 59.59(12) . . . . ?
C2A C3A C4A C5A -60.41(12) . . . . ?
C3A C4A C5A C10A -59.52(12) . . . . ?
C3A C4A C5A C6A 60.25(13) . . . . ?
C10A C5A C6A C1A 60.09(12) . . . . ?
C4A C5A C6A C1A -59.67(13) . . . . ?
C11A C1A C6A C5A 179.76(9) . . . . ?
C9A C1A C6A C5A -59.76(12) . . . . ?
C2A C1A C6A C5A 59.37(12) . . . . ?
C4A C3A C7A C8A -59.36(12) . . . . ?
C2A C3A C7A C8A 60.41(13) . . . . ?
C3A C7A C8A C10A 59.36(12) . . . . ?
C3A C7A C8A C9A -60.47(13) . . . . ?
C10A C8A C9A C1A -60.00(13) . . . . ?
C7A C8A C9A C1A 59.99(13) . . . . ?
C11A C1A C9A C8A -179.54(10) . . . . ?
C2A C1A C9A C8A -59.31(13) . . . . ?
C6A C1A C9A C8A 59.73(12) . . . . ?
C4A C5A C10A C8A 59.61(12) . . . . ?
C6A C5A C10A C8A -60.38(12) . . . . ?
C7A C8A C10A C5A -59.62(12) . . . . ?
C9A C8A C10A C5A 60.30(12) . . . . ?
C9A C1A C11A C12A 93(4) . . . . ?
C2A C1A C11A C12A -27(4) . . . . ?
C6A C1A C11A C12A -147(4) . . . . ?
C1A C11A C12A C13A 145(7) . . . . ?
C11A C12A C13A C14A 23(11) . . . . ?
C12A C13A C14A C14A 20(14) . . . 2_645 ?
C6G1 C1G1 C2G1 C3G1 0.89(18) . . . . ?
N1G1 C1G1 C2G1 C3G1 179.05(12) . . . . ?
C1G1 C2G1 C3G1 C4G1 0.0(2) . . . . ?
C2G1 C3G1 C4G1 C5G1 -0.6(2) . . . . ?
C3G1 C4G1 C5G1 C6G1 0.3(2) . . . . ?
C4G1 C5G1 C6G1 C1G1 0.55(19) . . . . ?
C2G1 C1G1 C6G1 C5G1 -1.14(18) . . . . ?
N1G1 C1G1 C6G1 C5G1 -179.32(11) . . . . ?
C4G2 C2G2 C3G2 C1G2 0.16(19) . . . . ?
C6G2 C1G2 C3G2 C2G2 0.00(18) . . . . ?
N1G2 C1G2 C3G2 C2G2 175.51(12) . . . . ?
C3G2 C2G2 C4G2 C5G2 0.1(2) . . . . ?
C2G2 C4G2 C5G2 C6G2 -0.5(2) . . . . ?
C4G2 C5G2 C6G2 C1G2 0.7(2) . . . . ?
C3G2 C1G2 C6G2 C5G2 -0.41(19) . . . . ?
N1G2 C1G2 C6G2 C5G2 -175.95(12) . . . . ?
N1G3 C1G3 C2G3 C3G3 -174.3(2) . . . 2_565 ?
C3G3 C1G3 C2G3 C3G3 0.0(2) . . . 2_565 ?
N1G3 C1G3 C3G3 C2G3 174.3(2) . . . 2_565 ?
C2G3 C1G3 C3G3 C2G3 0.0(2) . . . 2_565 ?
