#------------------------------------------------------------------------------
#$Date: 2017-11-28 10:09:59 +0200 (Tue, 28 Nov 2017) $
#$Revision: 203681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548248.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_1548248
loop_
_publ_author_name
'Hiroki Yokoi'
'Yuya Hiraoka'
'Satoru Hiroto'
'Daisuke Sakamaki'
'Shu Seki'
'Hiroshi Shinokubo'
_publ_section_title
;
 Nitrogen-embedded buckybowl and its assembly with C60
;
_journal_name_full               'Nature Communications'
_journal_page_first              8215
_journal_paper_doi               10.1038/ncomms9215
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C50 H51 N'
_chemical_formula_sum            'C50 H51 N'
_chemical_formula_weight         665.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                104.4750(10)
_cell_angle_beta                 93.8730(10)
_cell_angle_gamma                108.0950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9215(5)
_cell_length_b                   11.5220(5)
_cell_length_c                   17.8122(9)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    93.(2)
_cell_measurement_theta_max      25.0836
_cell_measurement_theta_min      2.3211
_cell_volume                     1850.60(16)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12793
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0681P)²+0.9420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                5792
_reflns_number_total             6295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms9215-s2.cif
_cod_data_source_block           I
_cod_database_code               1548248
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.47983(14) 0.06822(13) 0.70968(8) 0.0191(3) Uani d . . . 1 . .
H H1 0.4253 -0.0201 0.6913 0.023 Uiso calc U . R 1 . .
C C2 0.52355(14) 0.12679(13) 0.79113(8) 0.0179(3) Uani d . . . 1 . .
C C3 0.61677(14) 0.25094(13) 0.81413(8) 0.0171(3) Uani d . . . 1 . .
H H3 0.6549 0.2895 0.8683 0.021 Uiso calc U . R 1 . .
C C4 0.65814(14) 0.32343(12) 0.76119(8) 0.0159(3) Uani d . . . 1 . .
C C5 0.59601(14) 0.26800(13) 0.68097(8) 0.0162(3) Uani d . . . 1 . .
C C6 0.51491(14) 0.13690(13) 0.65660(8) 0.0180(3) Uani d . . . 1 . .
H H6 0.4837 0.095 0.6021 0.022 Uiso calc U . R 1 . .
C C7 0.75673(14) 0.45542(13) 0.78788(8) 0.0165(3) Uani d . . . 1 . .
C C8 0.80657(14) 0.52001(13) 0.86836(8) 0.0182(3) Uani d . . . 1 . .
H H8 0.7855 0.4726 0.9053 0.022 Uiso calc U . R 1 . .
C C9 0.88434(14) 0.64851(13) 0.89600(8) 0.0192(3) Uani d . . . 1 . .
C C10 0.91421(14) 0.71634(13) 0.83980(8) 0.0197(3) Uani d . . . 1 . .
H H10 0.9645 0.8055 0.8569 0.024 Uiso calc U . R 1 . .
C C11 0.87223(14) 0.65637(13) 0.76116(8) 0.0184(3) Uani d . . . 1 . .
H H11 0.8941 0.705 0.7249 0.022 Uiso calc U . R 1 . .
C C12 0.79737(14) 0.52432(13) 0.73247(8) 0.0160(3) Uani d . . . 1 . .
C C13 0.62656(14) 0.34471(12) 0.62670(8) 0.0154(3) Uani d . . . 1 . .
C C14 0.74215(14) 0.45962(12) 0.65071(8) 0.0155(3) Uani d . . . 1 . .
C C15 0.56566(14) 0.32968(12) 0.54748(8) 0.0151(3) Uani d . . . 1 . .
C C16 0.65709(13) 0.42881(12) 0.52514(8) 0.0151(3) Uani d . . . 1 . .
C C17 0.43817(14) 0.24683(12) 0.49164(8) 0.0157(3) Uani d . . . 1 . .
C C18 0.32266(14) 0.15729(13) 0.51101(8) 0.0179(3) Uani d . . . 1 . .
H H18 0.3245 0.1543 0.5639 0.022 Uiso calc U . R 1 . .
C C19 0.20775(14) 0.07440(13) 0.45560(8) 0.0188(3) Uani d . . . 1 . .
H H19 0.1334 0.0141 0.4708 0.023 Uiso calc U . R 1 . .
C C20 0.19781(14) 0.07687(12) 0.37682(8) 0.0159(3) Uani d . . . 1 . .
C C21 0.30362(14) 0.17210(12) 0.35882(8) 0.0155(3) Uani d . . . 1 . .
H H21 0.2952 0.1793 0.3069 0.019 Uiso calc U . R 1 . .
C C22 0.42376(14) 0.25930(12) 0.41410(8) 0.0151(3) Uani d . . . 1 . .
C C23 0.75864(14) 0.54436(12) 0.43330(8) 0.0163(3) Uani d . . . 1 . .
C C24 0.64769(14) 0.44709(12) 0.45018(8) 0.0151(3) Uani d . . . 1 . .
C C25 0.53182(14) 0.36049(12) 0.39191(8) 0.0152(3) Uani d . . . 1 . .
C C26 0.53009(14) 0.37513(12) 0.31591(8) 0.0161(3) Uani d . . . 1 . .
H H26 0.4523 0.3197 0.276 0.019 Uiso calc U . R 1 . .
C C27 0.63926(14) 0.46872(12) 0.29732(8) 0.0165(3) Uani d . . . 1 . .
C C28 0.75149(14) 0.55332(12) 0.35723(8) 0.0173(3) Uani d . . . 1 . .
H H28 0.8247 0.6186 0.3451 0.021 Uiso calc U . R 1 . .
C C29 1.13542(15) 0.75464(13) 0.53262(9) 0.0204(3) Uani d . . . 1 . .
H H29 1.2163 0.8148 0.5219 0.024 Uiso calc U . R 1 . .
C C30 1.14375(14) 0.71823(13) 0.60102(8) 0.0195(3) Uani d . . . 1 . .
H H30 1.2322 0.75 0.6359 0.023 Uiso calc U . R 1 . .
C C31 1.02349(14) 0.63575(12) 0.61859(8) 0.0178(3) Uani d . . . 1 . .
H H31 1.0303 0.6101 0.665 0.021 Uiso calc U . R 1 . .
C C32 0.89197(14) 0.58999(12) 0.56834(8) 0.0157(3) Uani d . . . 1 . .
C C33 0.88445(14) 0.61637(12) 0.49522(8) 0.0164(3) Uani d . . . 1 . .
C C34 1.00831(15) 0.70240(13) 0.48038(8) 0.0194(3) Uani d . . . 1 . .
H H34 1.0044 0.7253 0.4328 0.023 Uiso calc U . R 1 . .
C C35 0.8617(2) 0.82457(19) 1.00284(11) 0.0424(5) Uani d . . . 1 . .
H H35A 0.7569 0.7854 0.9916 0.064 Uiso calc U . R 1 . .
H H35B 0.8934 0.8827 0.9707 0.064 Uiso calc U . R 1 . .
H H35C 0.8912 0.8722 1.0586 0.064 Uiso calc U . R 1 . .
C C36 1.09311(17) 0.78123(18) 1.00162(10) 0.0377(4) Uani d . . . 1 . .
H H36A 1.1224 0.8252 1.0579 0.057 Uiso calc U . R 1 . .
H H36B 1.1247 0.8427 0.9716 0.057 Uiso calc U . R 1 . .
H H36C 1.137 0.7151 0.987 0.057 Uiso calc U . R 1 . .
C C37 0.8825(2) 0.63374(18) 1.03623(10) 0.0448(5) Uani d . . . 1 . .
H H37A 0.9252 0.5664 1.0248 0.067 Uiso calc U . R 1 . .
H H37B 0.7776 0.5953 1.0263 0.067 Uiso calc U . R 1 . .
H H37C 0.9142 0.684 1.0914 0.067 Uiso calc U . R 1 . .
C C38 0.93003(16) 0.72012(14) 0.98356(8) 0.0238(3) Uani d . . . 1 . .
C C39 0.50372(16) 0.13784(14) 0.93441(9) 0.0252(3) Uani d . . . 1 . .
H H39A 0.4598 0.0875 0.9689 0.038 Uiso calc U . R 1 . .
H H39B 0.4655 0.2076 0.9378 0.038 Uiso calc U . R 1 . .
H H39C 0.6081 0.1731 0.9508 0.038 Uiso calc U . R 1 . .
C C40 0.30425(18) -0.00861(19) 0.82950(10) 0.0398(4) Uani d . . . 1 . .
H H40A 0.278 -0.0682 0.7766 0.06 Uiso calc U . R 1 . .
H H40B 0.2617 0.0581 0.8316 0.06 Uiso calc U . R 1 . .
H H40C 0.2683 -0.0546 0.8675 0.06 Uiso calc U . R 1 . .
C C41 0.5353(2) -0.05150(17) 0.84438(11) 0.0402(4) Uani d . . . 1 . .
H H41A 0.6399 -0.0126 0.8585 0.06 Uiso calc U . R 1 . .
H H41B 0.5111 -0.1082 0.7906 0.06 Uiso calc U . R 1 . .
H H41C 0.4976 -0.1007 0.8806 0.06 Uiso calc U . R 1 . .
C C42 0.46899(15) 0.05243(13) 0.84965(9) 0.0216(3) Uani d . . . 1 . .
C C43 -0.06815(15) -0.04793(14) 0.34624(9) 0.0231(3) Uani d . . . 1 . .
H H43A -0.0657 -0.0831 0.3909 0.035 Uiso calc U . R 1 . .
H H43B -0.1459 -0.1077 0.3044 0.035 Uiso calc U . R 1 . .
H H43C -0.0848 0.0335 0.3631 0.035 Uiso calc U . R 1 . .
C C44 0.05969(17) 0.00514(14) 0.23774(9) 0.0271(3) Uani d . . . 1 . .
H H44A 0.0323 0.0816 0.2464 0.041 Uiso calc U . R 1 . .
H H44B -0.0149 -0.0664 0.1997 0.041 Uiso calc U . R 1 . .
H H44C 0.151 0.0207 0.2174 0.041 Uiso calc U . R 1 . .
C C45 0.11241(15) -0.15042(13) 0.29866(9) 0.0233(3) Uani d . . . 1 . .
H H45A 0.1999 -0.1388 0.2747 0.035 Uiso calc U . R 1 . .
H H45B 0.0327 -0.2201 0.2627 0.035 Uiso calc U . R 1 . .
H H45C 0.1276 -0.1711 0.348 0.035 Uiso calc U . R 1 . .
C C46 0.07622(14) -0.02680(12) 0.31534(8) 0.0167(3) Uani d . . . 1 . .
C C47 0.67681(15) 0.61481(13) 0.21039(8) 0.0214(3) Uani d . . . 1 . .
H H47A 0.6047 0.6468 0.2346 0.032 Uiso calc U . R 1 . .
H H47B 0.6717 0.6174 0.1557 0.032 Uiso calc U . R 1 . .
H H47C 0.7727 0.6683 0.2393 0.032 Uiso calc U . R 1 . .
C C48 0.77218(16) 0.43293(15) 0.18453(9) 0.0243(3) Uani d . . . 1 . .
H H48A 0.7789 0.4369 0.1305 0.036 Uiso calc U . R 1 . .
H H48B 0.7544 0.3452 0.1863 0.036 Uiso calc U . R 1 . .
H H48C 0.8624 0.4889 0.2188 0.036 Uiso calc U . R 1 . .
C C49 0.50896(15) 0.39204(14) 0.15609(8) 0.0220(3) Uani d . . . 1 . .
H H49A 0.4278 0.4152 0.1752 0.033 Uiso calc U . R 1 . .
H H49B 0.493 0.3025 0.1529 0.033 Uiso calc U . R 1 . .
H H49C 0.5174 0.4043 0.1039 0.033 Uiso calc U . R 1 . .
C C50 0.64765(14) 0.47666(13) 0.21279(8) 0.0179(3) Uani d . . . 1 . .
N N1 0.76695(11) 0.50724(10) 0.58597(6) 0.0149(2) Uani d . . . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C6 C1 C2 . . 121.04(13)
C6 C1 H1 . . 119.5
C2 C1 H1 . . 119.5
C3 C2 C1 . . 116.99(13)
C3 C2 C42 . . 122.87(13)
C1 C2 C42 . . 120.13(12)
C2 C3 C4 . . 123.19(13)
C2 C3 H3 . . 118.4
C4 C3 H3 . . 118.4
C3 C4 C5 . . 118.39(12)
C3 C4 C7 . . 121.64(12)
C5 C4 C7 . . 119.89(12)
C6 C5 C4 . . 117.66(12)
C6 C5 C13 . . 122.80(12)
C4 C5 C13 . . 119.38(12)
C1 C6 C5 . . 121.63(13)
C1 C6 H6 . . 119.2
C5 C6 H6 . . 119.2
C8 C7 C12 . . 118.18(12)
C8 C7 C4 . . 121.88(12)
C12 C7 C4 . . 119.82(12)
C9 C8 C7 . . 123.29(13)
C9 C8 H8 . . 118.4
C7 C8 H8 . . 118.4
C8 C9 C10 . . 117.08(13)
C8 C9 C38 . . 123.21(13)
C10 C9 C38 . . 119.59(12)
C11 C10 C9 . . 121.37(13)
C11 C10 H10 . . 119.3
C9 C10 H10 . . 119.3
C10 C11 C12 . . 121.76(13)
C10 C11 H11 . . 119.1
C12 C11 H11 . . 119.1
C11 C12 C7 . . 118.00(12)
C11 C12 C14 . . 123.29(12)
C7 C12 C14 . . 118.07(12)
C14 C13 C15 . . 107.38(12)
C14 C13 C5 . . 118.08(12)
C15 C13 C5 . . 134.52(12)
C13 C14 N1 . . 108.56(11)
C13 C14 C12 . . 121.65(12)
N1 C14 C12 . . 128.39(12)
C16 C15 C13 . . 105.51(11)
C16 C15 C17 . . 116.87(12)
C13 C15 C17 . . 137.52(12)
N1 C16 C15 . . 111.15(12)
N1 C16 C24 . . 122.80(12)
C15 C16 C24 . . 125.98(12)
C18 C17 C22 . . 117.43(12)
C18 C17 C15 . . 123.29(12)
C22 C17 C15 . . 119.21(12)
C19 C18 C17 . . 121.87(13)
C19 C18 H18 . . 119.1
C17 C18 H18 . . 119.1
C18 C19 C20 . . 121.44(13)
C18 C19 H19 . . 119.3
C20 C19 H19 . . 119.3
C21 C20 C19 . . 117.06(12)
C21 C20 C46 . . 123.43(12)
C19 C20 C46 . . 119.47(12)
C20 C21 C22 . . 123.15(13)
C20 C21 H21 . . 118.4
C22 C21 H21 . . 118.4
C21 C22 C17 . . 118.47(12)
C21 C22 C25 . . 120.74(12)
C17 C22 C25 . . 120.79(12)
C28 C23 C24 . . 118.06(12)
C28 C23 C33 . . 124.20(12)
C24 C23 C33 . . 117.08(12)
C16 C24 C25 . . 118.24(12)
C16 C24 C23 . . 119.62(12)
C25 C24 C23 . . 121.96(12)
C26 C25 C24 . . 117.27(12)
C26 C25 C22 . . 124.43(12)
C24 C25 C22 . . 118.28(12)
C27 C26 C25 . . 121.97(12)
C27 C26 H26 . . 119.0
C25 C26 H26 . . 119.0
C26 C27 C28 . . 118.75(12)
C26 C27 C50 . . 122.55(12)
C28 C27 C50 . . 118.54(12)
C23 C28 C27 . . 121.96(12)
C23 C28 H28 . . 119.0
C27 C28 H28 . . 119.0
C34 C29 C30 . . 119.31(13)
C34 C29 H29 . . 120.3
C30 C29 H29 . . 120.3
C31 C30 C29 . . 120.22(12)
C31 C30 H30 . . 119.9
C29 C30 H30 . . 119.9
C30 C31 C32 . . 120.39(13)
C30 C31 H31 . . 119.8
C32 C31 H31 . . 119.8
C31 C32 C33 . . 120.08(12)
C31 C32 N1 . . 121.27(12)
C33 C32 N1 . . 118.40(12)
C34 C33 C32 . . 117.27(12)
C34 C33 C23 . . 121.22(12)
C32 C33 C23 . . 121.05(12)
C29 C34 C33 . . 122.23(13)
C29 C34 H34 . . 118.9
C33 C34 H34 . . 118.9
C38 C35 H35A . . 109.5
C38 C35 H35B . . 109.5
H35A C35 H35B . . 109.5
C38 C35 H35C . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
C38 C36 H36A . . 109.5
C38 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
C38 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
C38 C37 H37A . . 109.5
C38 C37 H37B . . 109.5
H37A C37 H37B . . 109.5
C38 C37 H37C . . 109.5
H37A C37 H37C . . 109.5
H37B C37 H37C . . 109.5
C36 C38 C37 . . 108.43(14)
C36 C38 C9 . . 109.53(12)
C37 C38 C9 . . 112.77(12)
C36 C38 C35 . . 109.35(14)
C37 C38 C35 . . 108.22(15)
C9 C38 C35 . . 108.50(12)
C42 C39 H39A . . 109.5
C42 C39 H39B . . 109.5
H39A C39 H39B . . 109.5
C42 C39 H39C . . 109.5
H39A C39 H39C . . 109.5
H39B C39 H39C . . 109.5
C42 C40 H40A . . 109.5
C42 C40 H40B . . 109.5
H40A C40 H40B . . 109.5
C42 C40 H40C . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
C42 C41 H41A . . 109.5
C42 C41 H41B . . 109.5
H41A C41 H41B . . 109.5
C42 C41 H41C . . 109.5
H41A C41 H41C . . 109.5
H41B C41 H41C . . 109.5
C41 C42 C39 . . 108.94(13)
C41 C42 C2 . . 109.75(12)
C39 C42 C2 . . 112.54(12)
C41 C42 C40 . . 109.46(14)
C39 C42 C40 . . 107.09(13)
C2 C42 C40 . . 108.99(12)
C46 C43 H43A . . 109.5
C46 C43 H43B . . 109.5
H43A C43 H43B . . 109.5
C46 C43 H43C . . 109.5
H43A C43 H43C . . 109.5
H43B C43 H43C . . 109.5
C46 C44 H44A . . 109.5
C46 C44 H44B . . 109.5
H44A C44 H44B . . 109.5
C46 C44 H44C . . 109.5
H44A C44 H44C . . 109.5
H44B C44 H44C . . 109.5
C46 C45 H45A . . 109.5
C46 C45 H45B . . 109.5
H45A C45 H45B . . 109.5
C46 C45 H45C . . 109.5
H45A C45 H45C . . 109.5
H45B C45 H45C . . 109.5
C44 C46 C20 . . 112.90(11)
C44 C46 C45 . . 107.84(12)
C20 C46 C45 . . 107.68(11)
C44 C46 C43 . . 108.00(11)
C20 C46 C43 . . 110.57(11)
C45 C46 C43 . . 109.79(11)
C50 C47 H47A . . 109.5
C50 C47 H47B . . 109.5
H47A C47 H47B . . 109.5
C50 C47 H47C . . 109.5
H47A C47 H47C . . 109.5
H47B C47 H47C . . 109.5
C50 C48 H48A . . 109.5
C50 C48 H48B . . 109.5
H48A C48 H48B . . 109.5
C50 C48 H48C . . 109.5
H48A C48 H48C . . 109.5
H48B C48 H48C . . 109.5
C50 C49 H49A . . 109.5
C50 C49 H49B . . 109.5
H49A C49 H49B . . 109.5
C50 C49 H49C . . 109.5
H49A C49 H49C . . 109.5
H49B C49 H49C . . 109.5
C49 C50 C27 . . 112.53(11)
C49 C50 C47 . . 108.06(11)
C27 C50 C47 . . 110.13(11)
C49 C50 C48 . . 108.60(12)
C27 C50 C48 . . 108.27(11)
C47 C50 C48 . . 109.20(11)
C16 N1 C14 . . 106.83(10)
C16 N1 C32 . . 118.83(11)
C14 N1 C32 . . 131.83(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C6 . 1.374(2)
C1 C2 . 1.411(2)
C1 H1 . 0.95
C2 C3 . 1.380(2)
C2 C42 . 1.5324(19)
C3 C4 . 1.410(2)
C3 H3 . 0.95
C4 C5 . 1.4176(19)
C4 C7 . 1.4654(19)
C5 C6 . 1.4099(19)
C5 C13 . 1.4519(19)
C6 H6 . 0.95
C7 C8 . 1.4127(19)
C7 C12 . 1.4190(19)
C8 C9 . 1.380(2)
C8 H8 . 0.95
C9 C10 . 1.410(2)
C9 C38 . 1.5322(19)
C10 C11 . 1.368(2)
C10 H10 . 0.95
C11 C12 . 1.4091(19)
C11 H11 . 0.95
C12 C14 . 1.4396(19)
C13 C14 . 1.3995(19)
C13 C15 . 1.4436(19)
C14 N1 . 1.4009(18)
C15 C16 . 1.3849(19)
C15 C17 . 1.4511(18)
C16 N1 . 1.3848(17)
C16 C24 . 1.404(2)
C17 C18 . 1.4120(19)
C17 C22 . 1.4262(19)
C18 C19 . 1.3735(19)
C18 H18 . 0.95
C19 C20 . 1.408(2)
C19 H19 . 0.95
C20 C21 . 1.3837(19)
C20 C46 . 1.5341(18)
C21 C22 . 1.4151(18)
C21 H21 . 0.95
C22 C25 . 1.4751(18)
C23 C28 . 1.383(2)
C23 C24 . 1.4159(18)
C23 C33 . 1.4752(18)
C24 C25 . 1.4153(18)
C25 C26 . 1.405(2)
C26 C27 . 1.3953(19)
C26 H26 . 0.95
C27 C28 . 1.4050(19)
C27 C50 . 1.5373(19)
C28 H28 . 0.95
C29 C34 . 1.381(2)
C29 C30 . 1.390(2)
C29 H29 . 0.95
C30 C31 . 1.385(2)
C30 H30 . 0.95
C31 C32 . 1.4003(19)
C31 H31 . 0.95
C32 C33 . 1.412(2)
C32 N1 . 1.4191(17)
C33 C34 . 1.4074(19)
C34 H34 . 0.95
C35 C38 . 1.536(2)
C35 H35A . 0.98
C35 H35B . 0.98
C35 H35C . 0.98
C36 C38 . 1.525(2)
C36 H36A . 0.98
C36 H36B . 0.98
C36 H36C . 0.98
C37 C38 . 1.526(2)
C37 H37A . 0.98
C37 H37B . 0.98
C37 H37C . 0.98
C39 C42 . 1.531(2)
C39 H39A . 0.98
C39 H39B . 0.98
C39 H39C . 0.98
C40 C42 . 1.541(2)
C40 H40A . 0.98
C40 H40B . 0.98
C40 H40C . 0.98
C41 C42 . 1.522(2)
C41 H41A . 0.98
C41 H41B . 0.98
C41 H41C . 0.98
C43 C46 . 1.5396(19)
C43 H43A . 0.98
C43 H43B . 0.98
C43 H43C . 0.98
C44 C46 . 1.528(2)
C44 H44A . 0.98
C44 H44B . 0.98
C44 H44C . 0.98
C45 C46 . 1.5383(19)
C45 H45A . 0.98
C45 H45B . 0.98
C45 H45C . 0.98
C47 C50 . 1.5391(19)
C47 H47A . 0.98
C47 H47B . 0.98
C47 H47C . 0.98
C48 C50 . 1.5420(19)
C48 H48A . 0.98
C48 H48B . 0.98
C48 H48C . 0.98
C49 C50 . 1.5332(19)
C49 H49A . 0.98
C49 H49B . 0.98
C49 H49C . 0.98
