#------------------------------------------------------------------------------
#$Date: 2019-11-25 11:21:18 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/02/4130242.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_4130242
loop_
_publ_author_name
'Jiang, Xing'
'O'Brien, Zachary J'
'Yang, Song'
'Lai, Lan Huong'
'Buenaflor, Jeffrey'
'Tan, Colleen'
'Khan, Saeed'
'Houk, K. N.'
'Garcia-Garibay, Miguel A'
_publ_section_title
;
 Crystal Fluidity Reflected by Fast Rotational Motion at the Core,
 Branches, and Peripheral Aromatic Groups of a Dendrimeric Molecular
 Rotor.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4650
_journal_page_last               4656
_journal_paper_doi               10.1021/jacs.6b01398
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C174 H118, 4(C8 H11 N)'
_chemical_formula_sum            'C206 H162 N4'
_chemical_formula_weight         2693.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                114.188(2)
_cell_angle_beta                 96.984(3)
_cell_angle_gamma                97.993(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4496(5)
_cell_length_b                   21.0182(10)
_cell_length_c                   23.6119(10)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.43
_cell_measurement_theta_min      2.36
_cell_volume                     4592.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            92693
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.748
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
; 
  The void electron counts indicates a total of two molecules of C8 H11 N
  were squeezeed from the final refinements. Thus the 
  correct moiety formula should be 'C174 H118, 8(C8 H11 N)'.
  The e- density of the squeezed molecule could not be modeled'
;
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         16066
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0492
_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)+(0.0612P)²+1.2234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12956
_reflns_number_total             16066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b01398_si_002.cif
_cod_data_source_block           gg1429c-s_sq
_cod_database_code               4130242
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.07149(15) 0.45548(8) 0.46102(7) 0.0322(3) Uani 1 1 d . . . . .
H1 H 1.1202 0.4250 0.4344 0.039 Uiso 1 1 calc R U . . .
C2 C 0.96577(15) 0.47370(8) 0.43480(7) 0.0323(3) Uani 1 1 d . . . . .
H2 H 0.9422 0.4557 0.3901 0.039 Uiso 1 1 calc R U . . .
C3 C 0.89279(15) 0.51823(7) 0.47315(7) 0.0290(3) Uani 1 1 d . . . . .
C4 C 0.77912(15) 0.53388(8) 0.44495(7) 0.0304(3) Uani 1 1 d . . . . .
C5 C 0.68303(15) 0.54537(7) 0.42135(7) 0.0281(3) Uani 1 1 d . . . . .
C6 C 0.56174(14) 0.55989(7) 0.39411(6) 0.0259(3) Uani 1 1 d . . . . .
C7 C 0.48671(15) 0.59223(7) 0.44816(7) 0.0271(3) Uani 1 1 d . . . . .
C8 C 0.55853(16) 0.64326(8) 0.50684(7) 0.0328(3) Uani 1 1 d . . . . .
H8 H 0.6516 0.6565 0.5129 0.039 Uiso 1 1 calc R U . . .
C9 C 0.49590(17) 0.67477(8) 0.55634(7) 0.0351(3) Uani 1 1 d . . . . .
H9 H 0.5463 0.7095 0.5961 0.042 Uiso 1 1 calc R U . . .
C10 C 0.35989(16) 0.65628(8) 0.54859(7) 0.0319(3) Uani 1 1 d . . . . .
C11 C 0.28762(16) 0.60630(8) 0.48974(7) 0.0349(3) Uani 1 1 d . . . . .
H11 H 0.1944 0.5938 0.4835 0.042 Uiso 1 1 calc R U . . .
C12 C 0.35062(15) 0.57454(8) 0.43991(7) 0.0316(3) Uani 1 1 d . . . . .
H12 H 0.3002 0.5405 0.3999 0.038 Uiso 1 1 calc R U . . .
C13 C 0.48138(14) 0.48843(7) 0.34105(7) 0.0261(3) Uani 1 1 d . . . . .
C14 C 0.45513(16) 0.42960(8) 0.35458(7) 0.0341(3) Uani 1 1 d . . . . .
H14 H 0.4843 0.4349 0.3963 0.041 Uiso 1 1 calc R U . . .
C15 C 0.38753(17) 0.36409(8) 0.30825(7) 0.0365(4) Uani 1 1 d . . . . .
H15 H 0.3703 0.3249 0.3185 0.044 Uiso 1 1 calc R U . . .
C16 C 0.34410(15) 0.35446(8) 0.24647(7) 0.0297(3) Uani 1 1 d . . . . .
C17 C 0.36899(16) 0.41336(8) 0.23340(7) 0.0325(3) Uani 1 1 d . . . . .
H17 H 0.3394 0.4082 0.1918 0.039 Uiso 1 1 calc R U . . .
C18 C 0.43606(15) 0.47925(8) 0.27992(7) 0.0305(3) Uani 1 1 d . . . . .
H18 H 0.4513 0.5187 0.2699 0.037 Uiso 1 1 calc R U . . .
C19 C 0.59941(14) 0.61457(7) 0.36766(6) 0.0260(3) Uani 1 1 d . . . . .
C20 C 0.71658(16) 0.61970(8) 0.34650(8) 0.0352(3) Uani 1 1 d . . . . .
H20 H 0.7755 0.5900 0.3492 0.042 Uiso 1 1 calc R U . . .
C21 C 0.74918(17) 0.66756(9) 0.32143(8) 0.0379(4) Uani 1 1 d . . . . .
H21 H 0.8300 0.6704 0.3072 0.045 Uiso 1 1 calc R U . . .
C22 C 0.66405(16) 0.71148(8) 0.31704(7) 0.0336(3) Uani 1 1 d . . . . .
C23 C 0.54644(17) 0.70572(9) 0.33741(8) 0.0406(4) Uani 1 1 d . . . . .
H23 H 0.4869 0.7349 0.3342 0.049 Uiso 1 1 calc R U . . .
C24 C 0.51411(16) 0.65786(9) 0.36254(8) 0.0356(4) Uani 1 1 d . . . . .
H24 H 0.4328 0.6547 0.3764 0.043 Uiso 1 1 calc R U . . .
C25 C 0.29544(17) 0.68649(8) 0.60096(7) 0.0365(4) Uani 1 1 d . . . . .
C26 C 0.23981(17) 0.70930(8) 0.64419(8) 0.0372(4) Uani 1 1 d . . . . .
C27 C 0.16557(17) 0.73305(8) 0.69605(7) 0.0353(4) Uani 1 1 d . . . . .
C28 C 0.04052(17) 0.75420(8) 0.67332(8) 0.0376(4) Uani 1 1 d . . . . .
C29 C -0.00232(18) 0.73786(9) 0.61000(9) 0.0447(4) Uani 1 1 d . . . . .
H29 H 0.0456 0.7126 0.5794 0.054 Uiso 1 1 calc R U . . .
C30 C -0.1143(2) 0.75811(10) 0.59099(10) 0.0531(5) Uani 1 1 d . . . . .
H30 H -0.1418 0.7473 0.5476 0.064 Uiso 1 1 calc R U . . .
C31 C -0.1861(2) 0.79389(10) 0.63480(11) 0.0559(5) Uani 1 1 d . . . . .
H31 H -0.2630 0.8076 0.6217 0.067 Uiso 1 1 calc R U . . .
C32 C -0.1453(2) 0.80956(10) 0.69781(10) 0.0518(5) Uani 1 1 d . . . . .
H32 H -0.1951 0.8335 0.7280 0.062 Uiso 1 1 calc R U . . .
C33 C -0.03243(19) 0.79059(9) 0.71711(9) 0.0444(4) Uani 1 1 d . . . . .
H33 H -0.0043 0.8025 0.7607 0.053 Uiso 1 1 calc R U . . .
C34 C 0.25556(17) 0.79895(9) 0.75246(8) 0.0393(4) Uani 1 1 d . . . . .
C35 C 0.3026(2) 0.85840(9) 0.74311(10) 0.0499(4) Uani 1 1 d . . . . .
H35 H 0.2768 0.8582 0.7030 0.060 Uiso 1 1 calc R U . . .
C36 C 0.3866(2) 0.91790(10) 0.79144(11) 0.0570(5) Uani 1 1 d . . . . .
H36 H 0.4173 0.9583 0.7844 0.068 Uiso 1 1 calc R U . . .
C37 C 0.42562(19) 0.91876(10) 0.84934(10) 0.0533(5) Uani 1 1 d . . . . .
H37 H 0.4855 0.9590 0.8820 0.064 Uiso 1 1 calc R U . . .
C38 C 0.3781(2) 0.86160(11) 0.86000(9) 0.0578(5) Uani 1 1 d . . . . .
H38 H 0.4035 0.8627 0.9005 0.069 Uiso 1 1 calc R U . . .
C39 C 0.2926(2) 0.80160(10) 0.81190(8) 0.0500(5) Uani 1 1 d . . . . .
H39 H 0.2595 0.7623 0.8199 0.060 Uiso 1 1 calc R U . . .
C40 C 0.13262(16) 0.66950(8) 0.71305(7) 0.0343(4) Uani 1 1 d . . . . .
C41 C 0.00714(17) 0.64410(8) 0.71841(8) 0.0376(4) Uani 1 1 d . . . . .
H41 H -0.0625 0.6671 0.7133 0.045 Uiso 1 1 calc R U . . .
C42 C -0.01742(19) 0.58497(9) 0.73126(8) 0.0441(4) Uani 1 1 d . . . . .
H42 H -0.1037 0.5680 0.7349 0.053 Uiso 1 1 calc R U . . .
C43 C 0.08271(19) 0.55092(10) 0.73869(9) 0.0453(4) Uani 1 1 d . . . . .
H43 H 0.0655 0.5105 0.7473 0.054 Uiso 1 1 calc R U . . .
C44 C 0.20811(18) 0.57603(9) 0.73357(8) 0.0417(4) Uani 1 1 d . . . . .
H44 H 0.2775 0.5529 0.7388 0.050 Uiso 1 1 calc R U . . .
C45 C 0.23298(17) 0.63475(9) 0.72082(7) 0.0377(4) Uani 1 1 d . . . . .
H45 H 0.3195 0.6516 0.7173 0.045 Uiso 1 1 calc R U . . .
C46 C 0.27652(15) 0.28649(8) 0.19750(7) 0.0319(3) Uani 1 1 d . . . . .
C47 C 0.22016(15) 0.23074(8) 0.15458(7) 0.0312(3) Uani 1 1 d . . . . .
C48 C 0.15172(15) 0.16265(8) 0.10047(7) 0.0309(3) Uani 1 1 d . . . . .
C49 C 0.02072(15) 0.17174(8) 0.06957(7) 0.0314(3) Uani 1 1 d . . . . .
C50 C -0.04974(16) 0.11858(9) 0.01151(8) 0.0370(4) Uani 1 1 d . . . . .
H50 H -0.0154 0.0774 -0.0095 0.044 Uiso 1 1 calc R U . . .
C51 C -0.16907(17) 0.12496(10) -0.01606(8) 0.0435(4) Uani 1 1 d . . . . .
H51 H -0.2170 0.0877 -0.0552 0.052 Uiso 1 1 calc R U . . .
C52 C -0.21862(18) 0.18547(11) 0.01328(9) 0.0478(4) Uani 1 1 d . . . . .
H52 H -0.3001 0.1902 -0.0057 0.057 Uiso 1 1 calc R U . . .
C53 C -0.14884(19) 0.23881(11) 0.07024(10) 0.0504(5) Uani 1 1 d . . . . .
H53 H -0.1819 0.2807 0.0903 0.061 Uiso 1 1 calc R U . . .
C54 C -0.03046(17) 0.23180(9) 0.09853(8) 0.0414(4) Uani 1 1 d . . . . .
H54 H 0.0159 0.2686 0.1382 0.050 Uiso 1 1 calc R U . . .
C55 C 0.24153(15) 0.14138(8) 0.05106(7) 0.0325(3) Uani 1 1 d . . . . .
C56 C 0.24513(17) 0.07057(9) 0.01534(8) 0.0408(4) Uani 1 1 d . . . . .
H56 H 0.1937 0.0343 0.0221 0.049 Uiso 1 1 calc R U . . .
C57 C 0.32305(19) 0.05216(9) -0.03014(9) 0.0476(4) Uani 1 1 d . . . . .
H57 H 0.3244 0.0034 -0.0543 0.057 Uiso 1 1 calc R U . . .
C58 C 0.39856(18) 0.10428(10) -0.04037(8) 0.0447(4) Uani 1 1 d . . . . .
H58 H 0.4528 0.0917 -0.0711 0.054 Uiso 1 1 calc R U . . .
C59 C 0.39456(18) 0.17483(10) -0.00550(8) 0.0437(4) Uani 1 1 d . . . . .
H59 H 0.4452 0.2109 -0.0128 0.052 Uiso 1 1 calc R U . . .
C60 C 0.31729(17) 0.19342(9) 0.04008(8) 0.0374(4) Uani 1 1 d . . . . .
H60 H 0.3160 0.2422 0.0641 0.045 Uiso 1 1 calc R U . . .
C61 C 0.12900(16) 0.10640(8) 0.12679(7) 0.0326(3) Uani 1 1 d . . . . .
C62 C 0.23887(18) 0.08996(9) 0.15317(8) 0.0415(4) Uani 1 1 d . . . . .
H62 H 0.3246 0.1135 0.1548 0.050 Uiso 1 1 calc R U . . .
C63 C 0.2250(2) 0.03986(10) 0.17712(9) 0.0476(4) Uani 1 1 d . . . . .
H63 H 0.3008 0.0290 0.1948 0.057 Uiso 1 1 calc R U . . .
C64 C 0.1004(2) 0.00555(9) 0.17525(9) 0.0486(4) Uani 1 1 d . . . . .
H64 H 0.0904 -0.0291 0.1914 0.058 Uiso 1 1 calc R U . . .
C65 C -0.00866(19) 0.02178(9) 0.14993(8) 0.0443(4) Uani 1 1 d . . . . .
H65 H -0.0942 -0.0013 0.1491 0.053 Uiso 1 1 calc R U . . .
C66 C 0.00482(17) 0.07183(8) 0.12535(7) 0.0366(4) Uani 1 1 d . . . . .
H66 H -0.0714 0.0823 0.1075 0.044 Uiso 1 1 calc R U . . .
C67 C 0.69727(17) 0.76219(9) 0.29195(8) 0.0391(4) Uani 1 1 d . . . . .
C68 C 0.72245(18) 0.80526(9) 0.27221(8) 0.0422(4) Uani 1 1 d . . . . .
C69 C 0.7469(2) 0.85820(9) 0.24652(9) 0.0456(4) Uani 1 1 d . . . . .
C70 C 0.8356(2) 0.83417(9) 0.19777(9) 0.0475(4) Uani 1 1 d . . . . .
C71 C 0.8250(2) 0.84909(11) 0.14542(9) 0.0542(5) Uani 1 1 d . . . . .
H71 H 0.7604 0.8744 0.1392 0.065 Uiso 1 1 calc R U . . .
C72 C 0.9068(2) 0.82768(12) 0.10225(10) 0.0644(6) Uani 1 1 d . . . . .
H72 H 0.8973 0.8382 0.0667 0.077 Uiso 1 1 calc R U . . .
C73 C 1.0009(3) 0.79164(12) 0.11042(11) 0.0676(6) Uani 1 1 d . . . . .
H73 H 1.0565 0.7766 0.0806 0.081 Uiso 1 1 calc R U . . .
C74 C 1.0144(3) 0.77727(13) 0.16250(12) 0.0694(6) Uani 1 1 d . . . . .
H74 H 1.0804 0.7527 0.1688 0.083 Uiso 1 1 calc R U . . .
C75 C 0.9327(2) 0.79827(11) 0.20567(11) 0.0582(5) Uani 1 1 d . . . . .
H75 H 0.9434 0.7879 0.2413 0.070 Uiso 1 1 calc R U . . .
C76 C 0.6088(2) 0.86003(11) 0.21580(10) 0.0531(5) Uani 1 1 d . . . . .
C77 C 0.5415(2) 0.80303(14) 0.16027(11) 0.0673(6) Uani 1 1 d . . . . .
H77 H 0.5812 0.7635 0.1410 0.081 Uiso 1 1 calc R U . . .
C78 C 0.4158(3) 0.8026(2) 0.13192(15) 0.0942(10) Uani 1 1 d . . . . .
H78 H 0.3713 0.7636 0.0931 0.113 Uiso 1 1 calc R U . . .
C79 C 0.3569(3) 0.8591(2) 0.1607(2) 0.1122(13) Uani 1 1 d . U . . .
H79 H 0.2722 0.8598 0.1413 0.135 Uiso 1 1 calc R U . . .
C80 C 0.4204(3) 0.9140(2) 0.2170(2) 0.1150(13) Uani 1 1 d . U . . .
H80 H 0.3778 0.9519 0.2377 0.138 Uiso 1 1 calc R U . . .
C81 C 0.5461(3) 0.91532(15) 0.24438(16) 0.0830(8) Uani 1 1 d . U . . .
H81 H 0.5898 0.9546 0.2832 0.100 Uiso 1 1 calc R U . . .
C82 C 0.8137(2) 0.93236(10) 0.30072(10) 0.0591(5) Uani 1 1 d . U . . .
C83 C 0.8615(2) 0.98830(10) 0.28728(10) 0.0519(5) Uani 1 1 d . U . . .
H83 H 0.8558 0.9801 0.2443 0.062 Uiso 1 1 calc R U . . .
C84 C 0.9171(3) 1.05565(12) 0.33451(12) 0.0713(7) Uani 1 1 d . U . . .
H84 H 0.9239 1.0956 0.3250 0.086 Uiso 1 1 calc R U . A 1
C85 C 0.964(2) 1.0658(6) 0.3970(6) 0.116(5) Uani 0.48(2) 1 d . U P B 1
H85 H 1.0193 1.1093 0.4277 0.139 Uiso 0.48(2) 1 calc R U P B 1
C86 C 0.925(2) 1.0088(6) 0.4113(6) 0.149(7) Uani 0.48(2) 1 d . U P B 1
H86 H 0.9465 1.0145 0.4536 0.179 Uiso 0.48(2) 1 calc R U P B 1
C87 C 0.8561(14) 0.9438(6) 0.3635(5) 0.089(4) Uani 0.48(2) 1 d . U P B 1
H87 H 0.8361 0.9049 0.3739 0.107 Uiso 0.48(2) 1 calc R U P B 1
C85A C 0.8919(16) 1.0711(4) 0.3946(5) 0.093(4) Uani 0.52(2) 1 d . U P B 2
H85A H 0.9151 1.1188 0.4266 0.112 Uiso 0.52(2) 1 calc R U P B 2
C86A C 0.834(2) 1.0175(4) 0.4078(5) 0.151(8) Uani 0.52(2) 1 d . U P B 2
H86A H 0.8250 1.0279 0.4501 0.181 Uiso 0.52(2) 1 calc R U P B 2
C87A C 0.786(2) 0.9480(5) 0.3606(5) 0.115(6) Uani 0.52(2) 1 d . U P B 2
H87A H 0.7369 0.9126 0.3691 0.138 Uiso 0.52(2) 1 calc R U P B 2
N1 N 0.29358(17) 0.62093(9) 0.97053(8) 0.0539(4) Uani 1 1 d . . . . .
C88 C 0.31930(19) 0.59175(11) 0.91170(10) 0.0503(5) Uani 1 1 d . . . . .
C89 C 0.26803(19) 0.52107(11) 0.86998(10) 0.0543(5) Uani 1 1 d . . . . .
H89 H 0.2861 0.5027 0.8284 0.065 Uiso 1 1 calc R U . . .
C90 C 0.1903(2) 0.47690(11) 0.88863(11) 0.0578(5) Uani 1 1 d . . . . .
C91 C 0.1672(2) 0.50710(12) 0.94961(11) 0.0600(5) Uani 1 1 d . . . . .
H91 H 0.1162 0.4785 0.9647 0.072 Uiso 1 1 calc R U . . .
C92 C 0.2181(2) 0.57882(12) 0.98906(10) 0.0564(5) Uani 1 1 d . . . . .
C93 C 0.4084(2) 0.64001(12) 0.89412(11) 0.0592(5) Uani 1 1 d . . . . .
H93A H 0.3866 0.6873 0.9107 0.077 Uiso 1 1 calc R U . . .
H93B H 0.3967 0.6203 0.8479 0.077 Uiso 1 1 calc R U . . .
H93C H 0.5002 0.6440 0.9123 0.077 Uiso 1 1 calc R U . . .
C94 C 0.1324(3) 0.40000(13) 0.84425(13) 0.0776(7) Uani 1 1 d . . . . .
H94A H 0.0996 0.3749 0.8683 0.101 Uiso 1 1 calc R U . . .
H94B H 0.2005 0.3778 0.8231 0.101 Uiso 1 1 calc R U . . .
H94C H 0.0596 0.3972 0.8124 0.101 Uiso 1 1 calc R U . . .
C95 C 0.1882(3) 0.61362(15) 1.05412(12) 0.0778(7) Uani 1 1 d . . . . .
H95A H 0.2681 0.6461 1.0838 0.101 Uiso 1 1 calc R U . . .
H95B H 0.1579 0.5769 1.0678 0.101 Uiso 1 1 calc R U . . .
H95C H 0.1192 0.6406 1.0533 0.101 Uiso 1 1 calc R U . . .
N2 N 0.26605(18) 0.50039(10) 0.13549(8) 0.0578(4) Uani 1 1 d . . . . .
C96 C 0.3789(2) 0.51730(12) 0.11709(10) 0.0551(5) Uani 1 1 d . . . . .
C97 C 0.4103(2) 0.47331(11) 0.06099(10) 0.0528(5) Uani 1 1 d . . . . .
H97 H 0.4895 0.4877 0.0495 0.063 Uiso 1 1 calc R U . . .
C98 C 0.3268(2) 0.40805(12) 0.02106(10) 0.0558(5) Uani 1 1 d . . . . .
C99 C 0.2116(2) 0.39067(12) 0.04060(10) 0.0564(5) Uani 1 1 d . . . . .
H99 H 0.1515 0.3466 0.0152 0.068 Uiso 1 1 calc R U . . .
C100 C 0.1852(2) 0.43726(12) 0.09651(10) 0.0539(5) Uani 1 1 d . . . . .
C101 C 0.4662(3) 0.58677(13) 0.16143(12) 0.0726(6) Uani 1 1 d . . . . .
H11X H 0.4218 0.6256 0.1636 0.094 Uiso 1 1 calc R U . . .
H11Y H 0.5484 0.5923 0.1463 0.094 Uiso 1 1 calc R U . . .
H11Z H 0.4860 0.5882 0.2037 0.094 Uiso 1 1 calc R U . . .
C102 C 0.3592(3) 0.35874(13) -0.03907(11) 0.0720(6) Uani 1 1 d . . . . .
H12X H 0.2911 0.3148 -0.0590 0.094 Uiso 1 1 calc R U . . .
H12Y H 0.4449 0.3473 -0.0300 0.094 Uiso 1 1 calc R U . . .
H12Z H 0.3629 0.3816 -0.0678 0.094 Uiso 1 1 calc R U . . .
C103 C 0.0640(2) 0.41961(14) 0.11934(12) 0.0699(6) Uani 1 1 d . . . . .
H13X H 0.0839 0.3965 0.1470 0.091 Uiso 1 1 calc R U . . .
H13Y H -0.0055 0.3872 0.0830 0.091 Uiso 1 1 calc R U . . .
H13Z H 0.0342 0.4635 0.1430 0.091 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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
C2 C1 C3 120.05(14) . 2_766
C2 C1 H1 120.0 . .
C3 C1 H1 120.0 2_766 .
C1 C2 C3 120.79(14) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C2 C3 C1 119.16(14) . 2_766
C2 C3 C4 120.03(13) . .
C1 C3 C4 120.75(14) 2_766 .
C5 C4 C3 178.45(16) . .
C4 C5 C6 177.91(16) . .
C5 C6 C13 107.47(11) . .
C5 C6 C7 107.54(11) . .
C13 C6 C7 112.19(11) . .
C5 C6 C19 109.30(12) . .
C13 C6 C19 111.04(11) . .
C7 C6 C19 109.19(11) . .
C12 C7 C8 118.82(13) . .
C12 C7 C6 122.71(13) . .
C8 C7 C6 118.42(13) . .
C9 C8 C7 120.69(15) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 120.66(14) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C11 118.80(14) . .
C9 C10 C25 120.63(14) . .
C11 C10 C25 120.54(15) . .
C12 C11 C10 120.55(15) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C7 C12 C11 120.45(14) . .
C7 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C18 C13 C14 118.21(13) . .
C18 C13 C6 123.04(13) . .
C14 C13 C6 118.74(12) . .
C15 C14 C13 120.89(14) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 120.96(14) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C17 C16 C15 117.95(13) . .
C17 C16 C46 120.36(14) . .
C15 C16 C46 121.68(14) . .
C18 C17 C16 121.16(14) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C17 C18 C13 120.81(14) . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
C20 C19 C24 118.57(13) . .
C20 C19 C6 120.82(13) . .
C24 C19 C6 120.56(13) . .
C19 C20 C21 120.93(14) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C20 C21 C22 120.34(15) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C23 C22 C21 118.72(14) . .
C23 C22 C67 120.24(15) . .
C21 C22 C67 121.04(15) . .
C22 C23 C24 120.83(15) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C19 120.60(15) . .
C23 C24 H24 119.7 . .
C19 C24 H24 119.7 . .
C26 C25 C10 177.73(17) . .
C25 C26 C27 176.42(17) . .
C26 C27 C28 109.13(14) . .
C26 C27 C34 107.67(13) . .
C28 C27 C34 109.54(13) . .
C26 C27 C40 106.41(12) . .
C28 C27 C40 112.24(13) . .
C34 C27 C40 111.67(13) . .
C29 C28 C33 118.55(17) . .
C29 C28 C27 121.84(15) . .
C33 C28 C27 119.60(15) . .
C30 C29 C28 120.63(18) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C31 C30 C29 120.28(19) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 119.52(19) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C33 C32 C31 120.36(18) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C32 C33 C28 120.64(18) . .
C32 C33 H33 119.7 . .
C28 C33 H33 119.7 . .
C39 C34 C35 118.12(16) . .
C39 C34 C27 123.30(16) . .
C35 C34 C27 118.58(16) . .
C36 C35 C34 120.88(19) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C37 C36 C35 120.26(19) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C38 C37 C36 119.80(18) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 120.5(2) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C34 C39 C38 120.40(18) . .
C34 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C41 C40 C45 118.63(15) . .
C41 C40 C27 123.04(15) . .
C45 C40 C27 118.28(15) . .
C40 C41 C42 120.35(16) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C43 C42 C41 120.46(17) . .
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C42 C43 C44 119.53(17) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C43 C44 C45 120.22(17) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C44 C45 C40 120.81(16) . .
C44 C45 H45 119.6 . .
C40 C45 H45 119.6 . .
C47 C46 C16 177.14(16) . .
C46 C47 C48 178.53(16) . .
C47 C48 C49 109.97(12) . .
C47 C48 C55 108.53(12) . .
C49 C48 C55 109.08(12) . .
C47 C48 C61 106.90(12) . .
C49 C48 C61 111.90(12) . .
C55 C48 C61 110.40(12) . .
C54 C49 C50 118.28(15) . .
C54 C49 C48 121.55(14) . .
C50 C49 C48 120.17(13) . .
C51 C50 C49 120.95(16) . .
C51 C50 H50 119.5 . .
C49 C50 H50 119.5 . .
C52 C51 C50 120.10(16) . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C53 C52 C51 119.43(17) . .
C53 C52 H52 120.3 . .
C51 C52 H52 120.3 . .
C52 C53 C54 120.48(17) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C49 C54 C53 120.74(16) . .
C49 C54 H54 119.6 . .
C53 C54 H54 119.6 . .
C56 C55 C60 118.48(14) . .
C56 C55 C48 121.34(14) . .
C60 C55 C48 120.14(13) . .
C55 C56 C57 120.71(16) . .
C55 C56 H56 119.6 . .
C57 C56 H56 119.6 . .
C58 C57 C56 120.34(16) . .
C58 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
C59 C58 C57 119.35(16) . .
C59 C58 H58 120.3 . .
C57 C58 H58 120.3 . .
C58 C59 C60 120.47(16) . .
C58 C59 H59 119.8 . .
C60 C59 H59 119.8 . .
C59 C60 C55 120.65(15) . .
C59 C60 H60 119.7 . .
C55 C60 H60 119.7 . .
C66 C61 C62 118.57(15) . .
C66 C61 C48 123.17(15) . .
C62 C61 C48 118.26(14) . .
C63 C62 C61 120.96(17) . .
C63 C62 H62 119.5 . .
C61 C62 H62 119.5 . .
C62 C63 C64 119.90(18) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C65 C64 C63 119.69(17) . .
C65 C64 H64 120.2 . .
C63 C64 H64 120.2 . .
C64 C65 C66 120.62(17) . .
C64 C65 H65 119.7 . .
C66 C65 H65 119.7 . .
C61 C66 C65 120.25(17) . .
C61 C66 H66 119.9 . .
C65 C66 H66 119.9 . .
C68 C67 C22 178.1(2) . .
C67 C68 C69 177.2(2) . .
C68 C69 C70 109.34(15) . .
C68 C69 C76 105.03(15) . .
C70 C69 C76 111.79(16) . .
C68 C69 C82 110.15(15) . .
C70 C69 C82 109.95(15) . .
C76 C69 C82 110.46(17) . .
C75 C70 C71 117.4(2) . .
C75 C70 C69 120.55(16) . .
C71 C70 C69 121.98(19) . .
C72 C71 C70 121.2(2) . .
C72 C71 H71 119.4 . .
C70 C71 H71 119.4 . .
C73 C72 C71 120.5(2) . .
C73 C72 H72 119.7 . .
C71 C72 H72 119.7 . .
C72 C73 C74 119.2(2) . .
C72 C73 H73 120.4 . .
C74 C73 H73 120.4 . .
C73 C74 C75 120.6(2) . .
C73 C74 H74 119.7 . .
C75 C74 H74 119.7 . .
C74 C75 C70 121.0(2) . .
C74 C75 H75 119.5 . .
C70 C75 H75 119.5 . .
C77 C76 C81 118.3(2) . .
C77 C76 C69 119.6(2) . .
C81 C76 C69 122.0(2) . .
C76 C77 C78 121.0(3) . .
C76 C77 H77 119.5 . .
C78 C77 H77 119.5 . .
C79 C78 C77 119.5(3) . .
C79 C78 H78 120.3 . .
C77 C78 H78 120.3 . .
C80 C79 C78 119.8(3) . .
C80 C79 H79 120.1 . .
C78 C79 H79 120.1 . .
C79 C80 C81 120.8(4) . .
C79 C80 H80 119.6 . .
C81 C80 H80 119.6 . .
C76 C81 C80 120.6(3) . .
C76 C81 H81 119.7 . .
C80 C81 H81 119.7 . .
C83 C82 C87A 118.4(4) . .
C83 C82 C87 114.7(4) . .
C83 C82 C69 120.51(17) . .
C87A C82 C69 117.7(5) . .
C87 C82 C69 123.3(4) . .
C84 C83 C82 121.9(2) . .
C84 C83 H83 119.1 . .
C82 C83 H83 119.1 . .
C83 C84 C85A 117.3(4) . .
C83 C84 C85 120.6(5) . .
C83 C84 H84 119.7 . .
C85 C84 H84 119.7 . .
C86 C85 C84 116.7(8) . .
C86 C85 H85 121.6 . .
C84 C85 H85 121.6 . .
C87 C86 C85 119.7(9) . .
C87 C86 H86 120.1 . .
C85 C86 H86 120.1 . .
C86 C87 C82 123.7(8) . .
C86 C87 H87 118.2 . .
C82 C87 H87 118.2 . .
C86A C85A C84 120.1(6) . .
C86A C85A H85A 120.0 . .
C84 C85A H85A 120.0 . .
C85A C86A C87A 121.6(7) . .
C85A C86A H86A 119.2 . .
C87A C86A H86A 119.2 . .
C82 C87A C86A 117.9(8) . .
C82 C87A H87A 121.0 . .
C86A C87A H87A 121.0 . .
C92 N1 C88 118.09(18) . .
N1 C88 C89 122.2(2) . .
N1 C88 C93 116.16(18) . .
C89 C88 C93 121.64(19) . .
C88 C89 C90 120.3(2) . .
C88 C89 H89 119.9 . .
C90 C89 H89 119.9 . .
C91 C90 C89 116.9(2) . .
C91 C90 C94 121.6(2) . .
C89 C90 C94 121.5(2) . .
C90 C91 C92 120.5(2) . .
C90 C91 H91 119.7 . .
C92 C91 H91 119.7 . .
N1 C92 C91 121.9(2) . .
N1 C92 C95 116.6(2) . .
C91 C92 C95 121.4(2) . .
C88 C93 H93A 109.5 . .
C88 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C88 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C90 C94 H94A 109.5 . .
C90 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C90 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C92 C95 H95A 109.5 . .
C92 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C92 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C100 N2 C96 116.74(19) . .
N2 C96 C97 122.5(2) . .
N2 C96 C101 115.3(2) . .
C97 C96 C101 122.2(2) . .
C96 C97 C98 120.6(2) . .
C96 C97 H97 119.7 . .
C98 C97 H97 119.7 . .
C97 C98 C99 116.6(2) . .
C97 C98 C102 121.9(2) . .
C99 C98 C102 121.5(2) . .
C100 C99 C98 119.9(2) . .
C100 C99 H99 120.1 . .
C98 C99 H99 120.1 . .
N2 C100 C99 123.7(2) . .
N2 C100 C103 115.1(2) . .
C99 C100 C103 121.2(2) . .
C96 C101 H11X 109.5 . .
C96 C101 H11Y 109.5 . .
H11X C101 H11Y 109.5 . .
C96 C101 H11Z 109.5 . .
H11X C101 H11Z 109.5 . .
H11Y C101 H11Z 109.5 . .
C98 C102 H12X 109.5 . .
C98 C102 H12Y 109.5 . .
H12X C102 H12Y 109.5 . .
C98 C102 H12Z 109.5 . .
H12X C102 H12Z 109.5 . .
H12Y C102 H12Z 109.5 . .
C100 C103 H13X 109.5 . .
C100 C103 H13Y 109.5 . .
H13X C103 H13Y 109.5 . .
C100 C103 H13Z 109.5 . .
H13X C103 H13Z 109.5 . .
H13Y C103 H13Z 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.377(2) .
C1 C3 1.399(2) 2_766
C1 H1 0.9500 .
C2 C3 1.396(2) .
C2 H2 0.9500 .
C3 C1 1.399(2) 2_766
C3 C4 1.435(2) .
C4 C5 1.191(2) .
C5 C6 1.478(2) .
C6 C13 1.5435(19) .
C6 C7 1.5448(19) .
C6 C19 1.5452(19) .
C7 C12 1.387(2) .
C7 C8 1.392(2) .
C8 C9 1.380(2) .
C8 H8 0.9500 .
C9 C10 1.389(2) .
C9 H9 0.9500 .
C10 C11 1.390(2) .
C10 C25 1.436(2) .
C11 C12 1.389(2) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.387(2) .
C13 C14 1.399(2) .
C14 C15 1.378(2) .
C14 H14 0.9500 .
C15 C16 1.395(2) .
C15 H15 0.9500 .
C16 C17 1.392(2) .
C16 C46 1.430(2) .
C17 C18 1.383(2) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.384(2) .
C19 C24 1.388(2) .
C20 C21 1.386(2) .
C20 H20 0.9500 .
C21 C22 1.392(2) .
C21 H21 0.9500 .
C22 C23 1.381(2) .
C22 C67 1.439(2) .
C23 C24 1.386(2) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.196(2) .
C26 C27 1.479(2) .
C27 C28 1.543(2) .
C27 C34 1.549(2) .
C27 C40 1.552(2) .
C28 C29 1.388(2) .
C28 C33 1.393(2) .
C29 C30 1.385(3) .
C29 H29 0.9500 .
C30 C31 1.381(3) .
C30 H30 0.9500 .
C31 C32 1.382(3) .
C31 H31 0.9500 .
C32 C33 1.381(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C39 1.386(3) .
C34 C35 1.390(2) .
C35 C36 1.385(3) .
C35 H35 0.9500 .
C36 C37 1.370(3) .
C36 H36 0.9500 .
C37 C38 1.366(3) .
C37 H37 0.9500 .
C38 C39 1.395(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.386(2) .
C40 C45 1.394(2) .
C41 C42 1.393(2) .
C41 H41 0.9500 .
C42 C43 1.380(3) .
C42 H42 0.9500 .
C43 C44 1.382(3) .
C43 H43 0.9500 .
C44 C45 1.384(2) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.199(2) .
C47 C48 1.479(2) .
C48 C49 1.545(2) .
C48 C55 1.548(2) .
C48 C61 1.549(2) .
C49 C54 1.384(2) .
C49 C50 1.393(2) .
C50 C51 1.385(2) .
C50 H50 0.9500 .
C51 C52 1.383(3) .
C51 H51 0.9500 .
C52 C53 1.377(3) .
C52 H52 0.9500 .
C53 C54 1.389(3) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.387(2) .
C55 C60 1.390(2) .
C56 C57 1.388(2) .
C56 H56 0.9500 .
C57 C58 1.380(3) .
C57 H57 0.9500 .
C58 C59 1.380(3) .
C58 H58 0.9500 .
C59 C60 1.385(2) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C66 1.386(2) .
C61 C62 1.392(2) .
C62 C63 1.384(2) .
C62 H62 0.9500 .
C63 C64 1.384(3) .
C63 H63 0.9500 .
C64 C65 1.372(3) .
C64 H64 0.9500 .
C65 C66 1.394(2) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.190(2) .
C68 C69 1.477(2) .
C69 C70 1.534(3) .
C69 C76 1.547(3) .
C69 C82 1.549(3) .
C70 C75 1.384(3) .
C70 C71 1.390(3) .
C71 C72 1.384(3) .
C71 H71 0.9500 .
C72 C73 1.363(4) .
C72 H72 0.9500 .
C73 C74 1.378(3) .
C73 H73 0.9500 .
C74 C75 1.382(3) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 C77 1.380(3) .
C76 C81 1.382(3) .
C77 C78 1.397(4) .
C77 H77 0.9500 .
C78 C79 1.376(5) .
C78 H78 0.9500 .
C79 C80 1.362(6) .
C79 H79 0.9500 .
C80 C81 1.383(4) .
C80 H80 0.9500 .
C81 H81 0.9500 .
C82 C83 1.383(3) .
C82 C87A 1.389(9) .
C82 C87 1.404(9) .
C83 C84 1.380(3) .
C83 H83 0.9500 .
C84 C85A 1.387(9) .
C84 C85 1.414(10) .
C84 H84 0.9500 .
C85 C86 1.394(13) .
C85 H85 0.9500 .
C86 C87 1.389(12) .
C86 H86 0.9500 .
C87 H87 0.9500 .
C85A C86A 1.371(10) .
C85A H85A 0.9500 .
C86A C87A 1.397(11) .
C86A H86A 0.9500 .
C87A H87A 0.9500 .
N1 C92 1.343(3) .
N1 C88 1.348(3) .
C88 C89 1.384(3) .
C88 C93 1.498(3) .
C89 C90 1.388(3) .
C89 H89 0.9500 .
C90 C91 1.383(3) .
C90 C94 1.504(3) .
C91 C92 1.389(3) .
C91 H91 0.9500 .
C92 C95 1.501(3) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
N2 C100 1.349(3) .
N2 C96 1.356(3) .
C96 C97 1.380(3) .
C96 C101 1.485(3) .
C97 C98 1.392(3) .
C97 H97 0.9500 .
C98 C99 1.395(3) .
C98 C102 1.487(3) .
C99 C100 1.372(3) .
C99 H99 0.9500 .
C100 C103 1.494(3) .
C101 H11X 0.9800 .
C101 H11Y 0.9800 .
C101 H11Z 0.9800 .
C102 H12X 0.9800 .
C102 H12Y 0.9800 .
C102 H12Z 0.9800 .
C103 H13X 0.9800 .
C103 H13Y 0.9800 .
C103 H13Z 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.167 0.000 0.500 1023 261 ' '
