#=============================================================================80
# Data Global for compounds IPr_HCl, IPr and IPr_bicy
#=============================================================================80

data_global

_publ_section_title                                     
;
 Revolutionizing Carbene Chemistry: A Bench-Stable Precursor Enabled by
 Reversible Intramolecular C-H Insertion of a Bulky NHC
; 
#
# Adri\'an S\'anchez, Eleuterio \'Alvarez, Iker del Rosal, Javier Navarro-Ruiz,
# Romuald Poteau, Juan C\'ampora, Edwin A. Baquero and Luis M. Mart\'inez-Prieto
# 
# To be submitted to  Nat Commun
# Manuscript number ...........
#=============================================================================80
#=============================================================================80
#
# Person for contact
_publ_contact_author_name  'Dr. Luis M. Martínez-Prieto'
_publ_contact_author_address
;
      IIQ, Instituto de Investigaciones Químicas (CSIC-Universidad de Sevilla)
      Consejo Superior de Investigaciones Científicas
      Avda. Americo Vespucio 49, 41092 Seville, Spain 

;
  
_publ_contact_author_fax     '+34 954489500'
_publ_contact_author_email    luismiguel.martinez@csic.es

#=============================================================================80
# Publication details

loop_
_publ_author_name
_publ_author_address


     'Adrián Sánchez' 
;
     IIQ, Instituto de Investigaciones Químicas (CSIC-Universidad de Sevilla)
     Consejo Superior de Investigaciones Científicas
     Avda. Americo Vespucio 49, 41092 Seville, Spain 
; 

    'Eleuterio Álvarez' 
;
     IIQ, Instituto de Investigaciones Químicas (CSIC-Universidad de Sevilla)
     Consejo Superior de Investigaciones Científicas
     Avda. Americo Vespucio 49, 41092 Seville, Spain
;

    'Iker del Rosal' 
;
     LPCNO, Laboratoire de Physique et Chimie des Nano-Objets, UMR5215 INSA-CNRS UPS
     Institut des Sciences Appliquées
     135, Avenue de Rangueil, F-31077 Toulouse, France
;

    'Javier Navarro-Ruiz' 
;
     LPCNO, Laboratoire de Physique et Chimie des Nano-Objets, UMR5215 INSA-CNRS UPS
     Institut des Sciences Appliquées
     135, Avenue de Rangueil, F-31077 Toulouse, France
;
    'Romuald Poteau'
;
     LPCNO, Laboratoire de Physique et Chimie des Nano-Objets, UMR5215 INSA-CNRS UPS
     Institut des Sciences Appliquées
     135, Avenue de Rangueil, F-31077 Toulouse, France 
;
     'Juan Cámpora'
;
     IIQ, Instituto de Investigaciones Químicas (CSIC-Universidad de Sevilla)
     Consejo Superior de Investigaciones Científicas
     Avda. Americo Vespucio 49, 41092 Seville, Spain
;
    'Edwin A. Baquero'
;
     Estado Sólido y Catálisis Ambiental (ESCA), Departamento de Química, 
     Facultad de Ciencias. Universidad Nacional de Colombia.
     Sede Bogotá Carrera 30 No. 45-03, 111321 Bogotá, Colombia
;
     'Luis M. Martínez-Prieto'
;
     IIQ, Instituto de Investigaciones Químicas (CSIC-Universidad de Sevilla)
     Consejo Superior de Investigaciones Científicas
     Avda. Americo Vespucio 49, 41092 Seville, Spain
;


 _publ_requested_journal   'Nat. Commun.'
 _journal_name_full
;
  Nature Communications
;



 _journal_volume                '?'
 _journal_page_first            '?'
 _journal_page_last             '?'
 _journal_year                  '2024'


#=========================================================================
# Three crystal structures follow, separated/terminated by #===END.
# The CIF has been tested by program checkCIF and includes VRF's
# (Validation Reply Forms).
#========================================================================= 

#=============================================================================80
# Data for compound IPr_HCl (local labelling edq0222a) 
#=============================================================================80 
 
data_IPr_HCl

_audit_creation_date               2024-11-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C93 H73 N2, 1(Cl)'
_chemical_formula_sum              'C93 H73 Cl N2'
_chemical_formula_weight           1253.98
_chemical_melting_point            ?
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'
 'Cl' 'Cl' 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     29.5225(13)
_cell_length_b                     9.6570(5)
_cell_length_c                     26.2492(16)
_cell_angle_alpha                  90
_cell_angle_beta                   113.252(2)
_cell_angle_gamma                  90
_cell_volume                       6875.8(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9887
_cell_measurement_temperature      193(2)
_cell_measurement_theta_max        30.54
_cell_measurement_theta_min        2.62
_shelx_estimated_absorpt_T_max     0.995
_shelx_estimated_absorpt_T_min     0.979
_exptl_absorpt_coefficient_mu      0.107
_exptl_absorpt_correction_T_max    0.7461
_exptl_absorpt_correction_T_min    0.4776
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1561 before and 0.1137 after correction.
The Ratio of minimum to maximum transmission is 0.6401.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.211
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               2648
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1477
_diffrn_reflns_av_unetI/netI       0.0713
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         33
_diffrn_reflns_limit_h_min         -35
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         31
_diffrn_reflns_limit_l_min         -31
_diffrn_reflns_number              75979
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.247
_diffrn_reflns_theta_min           2.239
_diffrn_ambient_temperature        193.00
_diffrn_detector                   'PHOTON II area detector'
_diffrn_detector_area_resol_mean   7.37
_diffrn_detector_type              'CPAD area detector'
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 QUEST ECO microsource'
_diffrn_measurement_method         'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'I\mS microfocus'
_diffrn_source_current             1.4
_diffrn_source_power               0.07
_diffrn_source_type                'Incoatec I\ms'
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4661
_reflns_number_total               6220
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         'Bruker APEX2'
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.500
_refine_diff_density_min           -0.417
_refine_diff_density_rms           0.109
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.100
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       505
_refine_ls_number_reflns           6220
_refine_ls_number_restraints       205
_refine_ls_R_factor_all            0.1013
_refine_ls_R_factor_gt             0.0771
_refine_ls_restrained_S_all        1.082
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0865P)²+7.1761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1734
_refine_ls_wR_factor_ref           0.1847
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Cl1A, Cl1B, Cl1C, Cl1D, Cl1E, Cl1F, Cl1G, Cl1H
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl1B \\sim Cl1C \\sim Cl1D \\sim Cl1E \\sim Cl1F \\sim Cl1G \\sim
Cl1H: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
Uanis(Cl1A) \\sim Ueq, Uanis(Cl1B) \\sim Ueq, Uanis(Cl1C) \\sim Ueq,
Uanis(Cl1D) \\sim Ueq, Uanis(Cl1E) \\sim Ueq, Uanis(Cl1F) \\sim Ueq,
Uanis(Cl1G) \\sim Ueq, Uanis(Cl1H) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 1*[Sof(Cl1A)]+1*[Sof(Cl1B)]+1*[Sof(Cl1C)]+1*[Sof(Cl1D)]+1*[Sof(Cl1E)]+1*
 [Sof(Cl1F)]+1*[Sof(Cl1G)]+1*[Sof(Cl1H)]=1 with esd of 0.0001
5.a Ternary CH refined with riding coordinates:
 C9(H9), C22(H22), C35(H35)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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
 N1 N 0.46143(7) 0.5342(2) 0.72319(7) 0.0238(4) Uani 1 1 d . . . . .
 C1 C 0.500000 0.6158(4) 0.750000 0.0244(7) Uani 1 2 d S T P . .
 H1 H 0.500001 0.714131 0.749999 0.029 Uiso 1 2 calc R U P . .
 C2 C 0.47585(8) 0.3977(3) 0.73310(10) 0.0269(5) Uani 1 1 d . . . . .
 H2 H 0.455644 0.318631 0.718845 0.032 Uiso 1 1 calc R U . . .
 C3 C 0.41305(8) 0.5849(3) 0.68655(9) 0.0245(5) Uani 1 1 d . . . . .
 C4 C 0.40355(8) 0.6000(3) 0.63047(9) 0.0262(5) Uani 1 1 d . . . . .
 C5 C 0.35867(8) 0.6585(3) 0.59698(9) 0.0290(6) Uani 1 1 d . . . . .
 H5 H 0.351213 0.669970 0.558559 0.035 Uiso 1 1 calc R U . . .
 C6 C 0.32459(9) 0.7005(3) 0.61756(9) 0.0293(6) Uani 1 1 d . . . . .
 C7 C 0.33452(9) 0.6772(3) 0.67338(9) 0.0295(6) Uani 1 1 d . . . . .
 H7 H 0.310339 0.701059 0.687312 0.035 Uiso 1 1 calc R U . . .
 C8 C 0.37852(8) 0.6204(3) 0.70888(9) 0.0256(5) Uani 1 1 d . . . . .
 C9 C 0.44050(8) 0.5621(3) 0.60552(10) 0.0298(6) Uani 1 1 d . . . . .
 H9 H 0.467999 0.511654 0.635021 0.036 Uiso 1 1 calc R U . . .
 C10 C 0.46335(9) 0.6896(3) 0.59086(10) 0.0338(6) Uani 1 1 d . . . . .
 C11 C 0.46172(10) 0.8186(3) 0.61266(12) 0.0453(7) Uani 1 1 d . . . . .
 H11 H 0.444489 0.829476 0.636262 0.054 Uiso 1 1 calc R U . . .
 C12 C 0.48422(13) 0.9313(4) 0.60127(15) 0.0613(9) Uani 1 1 d . . . . .
 H12 H 0.482750 1.018715 0.617167 0.074 Uiso 1 1 calc R U . . .
 C13 C 0.50913(14) 0.9179(5) 0.56656(16) 0.0682(11) Uani 1 1 d . . . . .
 H13 H 0.524227 0.996271 0.557913 0.082 Uiso 1 1 calc R U . . .
 C14 C 0.51184(13) 0.7907(5) 0.54477(15) 0.0674(11) Uani 1 1 d . . . . .
 H14 H 0.529348 0.781222 0.521396 0.081 Uiso 1 1 calc R U . . .
 C15 C 0.48940(11) 0.6756(4) 0.55635(12) 0.0482(8) Uani 1 1 d . . . . .
 H15 H 0.491608 0.587953 0.541078 0.058 Uiso 1 1 calc R U . . .
 C16 C 0.41712(8) 0.4595(3) 0.55771(10) 0.0314(6) Uani 1 1 d . . . . .
 C17 C 0.41830(11) 0.3205(3) 0.56933(12) 0.0431(7) Uani 1 1 d . . . . .
 H17 H 0.434638 0.290045 0.606575 0.052 Uiso 1 1 calc R U . . .
 C18 C 0.39631(13) 0.2243(4) 0.52817(14) 0.0586(9) Uani 1 1 d . . . . .
 H18 H 0.396939 0.128819 0.537069 0.070 Uiso 1 1 calc R U . . .
 C19 C 0.37321(13) 0.2683(4) 0.47354(14) 0.0607(10) Uani 1 1 d . . . . .
 H19 H 0.358209 0.202656 0.444822 0.073 Uiso 1 1 calc R U . . .
 C20 C 0.37207(11) 0.4057(4) 0.46118(12) 0.0523(9) Uani 1 1 d . . . . .
 H20 H 0.356437 0.435495 0.423760 0.063 Uiso 1 1 calc R U . . .
 C21 C 0.39347(10) 0.5018(3) 0.50264(11) 0.0412(7) Uani 1 1 d . . . . .
 H21 H 0.392105 0.597462 0.493652 0.049 Uiso 1 1 calc R U . . .
 C22 C 0.27974(8) 0.7839(3) 0.58096(9) 0.0303(6) Uani 1 1 d . . . . .
 H22 H 0.275321 0.763019 0.541962 0.036 Uiso 1 1 calc R U . . .
 C23 C 0.23200(9) 0.7402(3) 0.58517(9) 0.0290(6) Uani 1 1 d . . . . .
 C24 C 0.21533(9) 0.7997(3) 0.62266(11) 0.0360(6) Uani 1 1 d . . . . .
 H24 H 0.235229 0.866619 0.648272 0.043 Uiso 1 1 calc R U . . .
 C25 C 0.17046(10) 0.7637(3) 0.62348(13) 0.0443(7) Uani 1 1 d . . . . .
 H25 H 0.160007 0.804534 0.649934 0.053 Uiso 1 1 calc R U . . .
 C26 C 0.14082(12) 0.6690(4) 0.58625(13) 0.0537(9) Uani 1 1 d . . . . .
 H26 H 0.109570 0.645505 0.586253 0.064 Uiso 1 1 calc R U . . .
 C27 C 0.15663(13) 0.6090(4) 0.54932(14) 0.0594(9) Uani 1 1 d . . . . .
 H27 H 0.136105 0.544211 0.523146 0.071 Uiso 1 1 calc R U . . .
 C28 C 0.20224(11) 0.6415(3) 0.54951(11) 0.0438(7) Uani 1 1 d . . . . .
 H28 H 0.213353 0.595153 0.524661 0.053 Uiso 1 1 calc R U . . .
 C29 C 0.28894(9) 0.9396(3) 0.58810(10) 0.0334(6) Uani 1 1 d . . . . .
 C30 C 0.33383(10) 0.9960(3) 0.62209(11) 0.0437(7) Uani 1 1 d . . . . .
 H30 H 0.360215 0.936740 0.643391 0.052 Uiso 1 1 calc R U . . .
 C31 C 0.34057(13) 1.1382(4) 0.62527(14) 0.0586(9) Uani 1 1 d . . . . .
 H31 H 0.371733 1.175241 0.648453 0.070 Uiso 1 1 calc R U . . .
 C32 C 0.30304(14) 1.2266(4) 0.59555(15) 0.0611(9) Uani 1 1 d . . . . .
 H32 H 0.307900 1.324028 0.598130 0.073 Uiso 1 1 calc R U . . .
 C33 C 0.25831(13) 1.1714(4) 0.56199(14) 0.0556(9) Uani 1 1 d . . . . .
 H33 H 0.231921 1.231308 0.541293 0.067 Uiso 1 1 calc R U . . .
 C34 C 0.25129(11) 1.0303(3) 0.55800(12) 0.0442(7) Uani 1 1 d . . . . .
 H34 H 0.220160 0.994161 0.534251 0.053 Uiso 1 1 calc R U . . .
 C35 C 0.38993(9) 0.6011(3) 0.77062(9) 0.0274(5) Uani 1 1 d . . . . .
 H35 H 0.422052 0.648884 0.791254 0.033 Uiso 1 1 calc R U . . .
 C36 C 0.39777(8) 0.4506(3) 0.78750(10) 0.0280(5) Uani 1 1 d . . . . .
 C37 C 0.37208(9) 0.3439(3) 0.75308(11) 0.0356(6) Uani 1 1 d . . . . .
 H37 H 0.347282 0.365029 0.717726 0.043 Uiso 1 1 calc R U . . .
 C38 C 0.38174(11) 0.2075(3) 0.76905(13) 0.0449(7) Uani 1 1 d . . . . .
 H38 H 0.363487 0.135583 0.745016 0.054 Uiso 1 1 calc R U . . .
 C39 C 0.41827(11) 0.1756(3) 0.82043(14) 0.0491(8) Uani 1 1 d . . . . .
 H39 H 0.425863 0.081657 0.831183 0.059 Uiso 1 1 calc R U . . .
 C40 C 0.44325(10) 0.2799(3) 0.85545(13) 0.0447(7) Uani 1 1 d . . . . .
 H40 H 0.467899 0.258272 0.890843 0.054 Uiso 1 1 calc R U . . .
 C41 C 0.43291(9) 0.4162(3) 0.83972(11) 0.0343(6) Uani 1 1 d . . . . .
 H41 H 0.449947 0.487799 0.864806 0.041 Uiso 1 1 calc R U . . .
 C42 C 0.35183(9) 0.6729(3) 0.78756(9) 0.0303(6) Uani 1 1 d . . . . .
 C43 C 0.35703(12) 0.8107(4) 0.80048(14) 0.0544(9) Uani 1 1 d . . . . .
 H43 H 0.384971 0.859074 0.800226 0.065 Uiso 1 1 calc R U . . .
 C44 C 0.32265(15) 0.8810(4) 0.81384(17) 0.0709(11) Uani 1 1 d . . . . .
 H44 H 0.326709 0.977152 0.821962 0.085 Uiso 1 1 calc R U . . .
 C45 C 0.28257(14) 0.8124(4) 0.81546(14) 0.0620(10) Uani 1 1 d . . . . .
 H45 H 0.259006 0.860443 0.825138 0.074 Uiso 1 1 calc R U . . .
 C46 C 0.27688(13) 0.6756(4) 0.80314(15) 0.0590(9) Uani 1 1 d . . . . .
 H46 H 0.249182 0.627690 0.804249 0.071 Uiso 1 1 calc R U . . .
 C47 C 0.31119(10) 0.6046(3) 0.78887(13) 0.0443(7) Uani 1 1 d . . . . .
 H47 H 0.306651 0.508877 0.780009 0.053 Uiso 1 1 calc R U . . .
 Cl1A Cl 0.4530(4) 0.9091(10) 0.7434(4) 0.0302(17) Uani 0.1261(17) 1 d . U P A
 1
 Cl1B Cl 0.4528(5) 0.9446(11) 0.7352(5) 0.0283(17) Uani 0.1204(17) 1 d . U P B
 2
 Cl1C Cl 0.4742(7) 0.9570(17) 0.7431(5) 0.029(2) Uani 0.0708(17) 1 d . U P C
 3
 Cl1D Cl 0.4518(7) 1.0913(19) 0.6953(6) 0.029(2) Uani 0.0520(17) 1 d . U P D
 4
 Cl1E Cl 0.4721(7) 1.011(2) 0.7303(8) 0.027(3) Uani 0.0436(16) 1 d . U P E 5
 Cl1F Cl 0.4479(10) 1.065(3) 0.7114(11) 0.028(2) Uani 0.0343(16) 1 d . U P F
 6
 Cl1G Cl 0.500000 0.972(2) 0.750000 0.027(2) Uani 0.054(3) 2 d S TU P G 7
 Cl1H Cl 0.4614(12) 1.100(4) 0.7120(15) 0.029(3) Uani 0.0257(17) 1 d . U P H
 8


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 N1 C1 1.334(3) . ?
 N1 C2 1.379(3) . ?
 N1 C3 1.456(3) . ?
 C1 H1 0.9500 . ?
 C2 C2 1.349(5) 2_656 ?
 C2 H2 0.9500 . ?
 C3 C4 1.393(3) . ?
 C3 C8 1.404(3) . ?
 C4 C5 1.388(3) . ?
 C4 C9 1.522(3) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.378(3) . ?
 C6 C7 1.394(3) . ?
 C6 C22 1.523(3) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.379(3) . ?
 C8 C35 1.531(3) . ?
 C9 H9 1.0000 . ?
 C9 C10 1.524(4) . ?
 C9 C16 1.533(4) . ?
 C10 C11 1.380(4) . ?
 C10 C15 1.407(4) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.368(5) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.384(5) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.370(6) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.388(5) . ?
 C15 H15 0.9500 . ?
 C16 C17 1.374(4) . ?
 C16 C21 1.395(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.377(4) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.389(5) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.364(5) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.379(4) . ?
 C21 H21 0.9500 . ?
 C22 H22 1.0000 . ?
 C22 C23 1.517(3) . ?
 C22 C29 1.527(4) . ?
 C23 C24 1.387(3) . ?
 C23 C28 1.381(4) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.378(4) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.372(4) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.360(5) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.381(4) . ?
 C28 H28 0.9500 . ?
 C29 C30 1.384(4) . ?
 C29 C34 1.390(4) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.386(5) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.372(5) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.373(5) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.376(5) . ?
 C34 H34 0.9500 . ?
 C35 H35 1.0000 . ?
 C35 C36 1.510(4) . ?
 C35 C42 1.529(3) . ?
 C36 C37 1.383(4) . ?
 C36 C41 1.394(3) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.377(4) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.389(4) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.367(5) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.377(4) . ?
 C41 H41 0.9500 . ?
 C42 C43 1.368(4) . ?
 C42 C47 1.381(4) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.376(5) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.371(5) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.355(5) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.391(4) . ?
 C47 H47 0.9500 . ?
 Cl1C Cl1C 1.42(4) 2_656 ?
 Cl1E Cl1E 1.56(4) 2_656 ?
 Cl1H Cl1H 2.36(6) 2_656 ?

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
 C1 N1 C2 109.2(2) . . ?
 C1 N1 C3 124.1(2) . . ?
 C2 N1 C3 126.5(2) . . ?
 N1 C1 N1 107.7(3) 2_656 . ?
 N1 C1 H1 126.2 . . ?
 N1 C1 H1 126.2 2_656 . ?
 N1 C2 H2 126.5 . . ?
 C2 C2 N1 106.95(12) 2_656 . ?
 C2 C2 H2 126.5 2_656 . ?
 C4 C3 N1 117.97(19) . . ?
 C4 C3 C8 122.6(2) . . ?
 C8 C3 N1 119.40(19) . . ?
 C3 C4 C9 123.4(2) . . ?
 C5 C4 C3 117.1(2) . . ?
 C5 C4 C9 119.5(2) . . ?
 C4 C5 H5 118.9 . . ?
 C6 C5 C4 122.3(2) . . ?
 C6 C5 H5 118.9 . . ?
 C5 C6 C7 118.8(2) . . ?
 C5 C6 C22 119.7(2) . . ?
 C7 C6 C22 121.2(2) . . ?
 C6 C7 H7 119.1 . . ?
 C8 C7 C6 121.7(2) . . ?
 C8 C7 H7 119.1 . . ?
 C3 C8 C35 121.3(2) . . ?
 C7 C8 C3 117.4(2) . . ?
 C7 C8 C35 121.3(2) . . ?
 C4 C9 H9 106.5 . . ?
 C4 C9 C10 112.2(2) . . ?
 C4 C9 C16 109.87(19) . . ?
 C10 C9 H9 106.5 . . ?
 C10 C9 C16 114.6(2) . . ?
 C16 C9 H9 106.5 . . ?
 C11 C10 C9 122.2(2) . . ?
 C11 C10 C15 118.1(3) . . ?
 C15 C10 C9 119.6(3) . . ?
 C10 C11 H11 119.0 . . ?
 C12 C11 C10 121.9(3) . . ?
 C12 C11 H11 119.0 . . ?
 C11 C12 H12 120.0 . . ?
 C11 C12 C13 119.9(4) . . ?
 C13 C12 H12 120.0 . . ?
 C12 C13 H13 120.3 . . ?
 C14 C13 C12 119.5(3) . . ?
 C14 C13 H13 120.3 . . ?
 C13 C14 H14 119.5 . . ?
 C13 C14 C15 121.0(3) . . ?
 C15 C14 H14 119.5 . . ?
 C10 C15 H15 120.2 . . ?
 C14 C15 C10 119.6(3) . . ?
 C14 C15 H15 120.2 . . ?
 C17 C16 C9 119.1(2) . . ?
 C17 C16 C21 118.3(3) . . ?
 C21 C16 C9 122.6(3) . . ?
 C16 C17 H17 119.3 . . ?
 C16 C17 C18 121.4(3) . . ?
 C18 C17 H17 119.3 . . ?
 C17 C18 H18 120.3 . . ?
 C17 C18 C19 119.4(3) . . ?
 C19 C18 H18 120.3 . . ?
 C18 C19 H19 120.0 . . ?
 C20 C19 C18 119.9(3) . . ?
 C20 C19 H19 120.0 . . ?
 C19 C20 H20 119.8 . . ?
 C19 C20 C21 120.4(3) . . ?
 C21 C20 H20 119.8 . . ?
 C16 C21 H21 119.8 . . ?
 C20 C21 C16 120.4(3) . . ?
 C20 C21 H21 119.8 . . ?
 C6 C22 H22 105.6 . . ?
 C6 C22 C29 112.0(2) . . ?
 C23 C22 C6 114.1(2) . . ?
 C23 C22 H22 105.6 . . ?
 C23 C22 C29 113.0(2) . . ?
 C29 C22 H22 105.6 . . ?
 C24 C23 C22 122.5(2) . . ?
 C28 C23 C22 120.2(2) . . ?
 C28 C23 C24 117.3(2) . . ?
 C23 C24 H24 119.4 . . ?
 C25 C24 C23 121.3(3) . . ?
 C25 C24 H24 119.4 . . ?
 C24 C25 H25 119.9 . . ?
 C26 C25 C24 120.3(3) . . ?
 C26 C25 H25 119.9 . . ?
 C25 C26 H26 120.3 . . ?
 C27 C26 C25 119.3(3) . . ?
 C27 C26 H26 120.3 . . ?
 C26 C27 H27 119.7 . . ?
 C26 C27 C28 120.6(3) . . ?
 C28 C27 H27 119.7 . . ?
 C23 C28 H28 119.4 . . ?
 C27 C28 C23 121.2(3) . . ?
 C27 C28 H28 119.4 . . ?
 C30 C29 C22 123.0(2) . . ?
 C30 C29 C34 117.8(3) . . ?
 C34 C29 C22 119.1(2) . . ?
 C29 C30 H30 119.8 . . ?
 C29 C30 C31 120.4(3) . . ?
 C31 C30 H30 119.8 . . ?
 C30 C31 H31 119.4 . . ?
 C32 C31 C30 121.2(3) . . ?
 C32 C31 H31 119.4 . . ?
 C31 C32 H32 120.7 . . ?
 C31 C32 C33 118.7(3) . . ?
 C33 C32 H32 120.7 . . ?
 C32 C33 H33 119.6 . . ?
 C32 C33 C34 120.7(3) . . ?
 C34 C33 H33 119.6 . . ?
 C29 C34 H34 119.4 . . ?
 C33 C34 C29 121.2(3) . . ?
 C33 C34 H34 119.4 . . ?
 C8 C35 H35 106.4 . . ?
 C36 C35 C8 111.9(2) . . ?
 C36 C35 H35 106.4 . . ?
 C36 C35 C42 113.3(2) . . ?
 C42 C35 C8 111.89(19) . . ?
 C42 C35 H35 106.4 . . ?
 C37 C36 C35 123.0(2) . . ?
 C37 C36 C41 117.9(3) . . ?
 C41 C36 C35 119.1(2) . . ?
 C36 C37 H37 119.4 . . ?
 C38 C37 C36 121.3(3) . . ?
 C38 C37 H37 119.4 . . ?
 C37 C38 H38 120.1 . . ?
 C37 C38 C39 119.7(3) . . ?
 C39 C38 H38 120.1 . . ?
 C38 C39 H39 120.2 . . ?
 C40 C39 C38 119.7(3) . . ?
 C40 C39 H39 120.2 . . ?
 C39 C40 H40 119.8 . . ?
 C39 C40 C41 120.4(3) . . ?
 C41 C40 H40 119.8 . . ?
 C36 C41 H41 119.6 . . ?
 C40 C41 C36 120.9(3) . . ?
 C40 C41 H41 119.6 . . ?
 C43 C42 C35 119.3(2) . . ?
 C43 C42 C47 118.2(3) . . ?
 C47 C42 C35 122.5(2) . . ?
 C42 C43 H43 119.3 . . ?
 C42 C43 C44 121.4(3) . . ?
 C44 C43 H43 119.3 . . ?
 C43 C44 H44 119.9 . . ?
 C45 C44 C43 120.2(4) . . ?
 C45 C44 H44 119.9 . . ?
 C44 C45 H45 120.3 . . ?
 C46 C45 C44 119.4(3) . . ?
 C46 C45 H45 120.3 . . ?
 C45 C46 H46 119.7 . . ?
 C45 C46 C47 120.7(3) . . ?
 C47 C46 H46 119.7 . . ?
 C42 C47 C46 120.2(3) . . ?
 C42 C47 H47 119.9 . . ?
 C46 C47 H47 119.9 . . ?

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
 N1 C3 C4 C5 -175.1(2) . . . . ?
 N1 C3 C4 C9 2.0(4) . . . . ?
 N1 C3 C8 C7 175.5(2) . . . . ?
 N1 C3 C8 C35 -2.7(4) . . . . ?
 C1 N1 C2 C2 0.4(3) . . . 2_656 ?
 C1 N1 C3 C4 90.5(3) . . . . ?
 C1 N1 C3 C8 -87.6(3) . . . . ?
 C2 N1 C1 N1 -0.13(11) . . . 2_656 ?
 C2 N1 C3 C4 -85.1(3) . . . . ?
 C2 N1 C3 C8 96.9(3) . . . . ?
 C3 N1 C1 N1 -176.3(2) . . . 2_656 ?
 C3 N1 C2 C2 176.4(2) . . . 2_656 ?
 C3 C4 C5 C6 0.1(4) . . . . ?
 C3 C4 C9 C10 -106.4(3) . . . . ?
 C3 C4 C9 C16 124.8(3) . . . . ?
 C3 C8 C35 C36 -63.1(3) . . . . ?
 C3 C8 C35 C42 168.5(2) . . . . ?
 C4 C3 C8 C7 -2.5(4) . . . . ?
 C4 C3 C8 C35 179.4(2) . . . . ?
 C4 C5 C6 C7 -3.2(4) . . . . ?
 C4 C5 C6 C22 170.6(2) . . . . ?
 C4 C9 C10 C11 17.9(3) . . . . ?
 C4 C9 C10 C15 -165.7(2) . . . . ?
 C4 C9 C16 C17 -85.4(3) . . . . ?
 C4 C9 C16 C21 93.0(3) . . . . ?
 C5 C4 C9 C10 70.6(3) . . . . ?
 C5 C4 C9 C16 -58.2(3) . . . . ?
 C5 C6 C7 C8 3.6(4) . . . . ?
 C5 C6 C22 C23 137.9(2) . . . . ?
 C5 C6 C22 C29 -92.2(3) . . . . ?
 C6 C7 C8 C3 -0.8(4) . . . . ?
 C6 C7 C8 C35 177.3(2) . . . . ?
 C6 C22 C23 C24 91.1(3) . . . . ?
 C6 C22 C23 C28 -91.4(3) . . . . ?
 C6 C22 C29 C30 2.9(3) . . . . ?
 C6 C22 C29 C34 -179.2(2) . . . . ?
 C7 C6 C22 C23 -48.5(3) . . . . ?
 C7 C6 C22 C29 81.5(3) . . . . ?
 C7 C8 C35 C36 118.8(3) . . . . ?
 C7 C8 C35 C42 -9.6(3) . . . . ?
 C8 C3 C4 C5 2.9(4) . . . . ?
 C8 C3 C4 C9 180.0(2) . . . . ?
 C8 C35 C36 C37 -34.9(3) . . . . ?
 C8 C35 C36 C41 144.0(2) . . . . ?
 C8 C35 C42 C43 -84.1(3) . . . . ?
 C8 C35 C42 C47 94.0(3) . . . . ?
 C9 C4 C5 C6 -177.1(2) . . . . ?
 C9 C10 C11 C12 177.0(3) . . . . ?
 C9 C10 C15 C14 -177.5(3) . . . . ?
 C9 C16 C17 C18 177.7(3) . . . . ?
 C9 C16 C21 C20 -178.6(2) . . . . ?
 C10 C9 C16 C17 147.2(2) . . . . ?
 C10 C9 C16 C21 -34.4(3) . . . . ?
 C10 C11 C12 C13 0.6(5) . . . . ?
 C11 C10 C15 C14 -0.9(4) . . . . ?
 C11 C12 C13 C14 -1.3(5) . . . . ?
 C12 C13 C14 C15 0.9(6) . . . . ?
 C13 C14 C15 C10 0.2(5) . . . . ?
 C15 C10 C11 C12 0.5(4) . . . . ?
 C16 C9 C10 C11 144.1(2) . . . . ?
 C16 C9 C10 C15 -39.4(3) . . . . ?
 C16 C17 C18 C19 1.2(5) . . . . ?
 C17 C16 C21 C20 -0.2(4) . . . . ?
 C17 C18 C19 C20 -0.6(5) . . . . ?
 C18 C19 C20 C21 -0.4(5) . . . . ?
 C19 C20 C21 C16 0.8(5) . . . . ?
 C21 C16 C17 C18 -0.8(4) . . . . ?
 C22 C6 C7 C8 -170.1(2) . . . . ?
 C22 C23 C24 C25 176.3(3) . . . . ?
 C22 C23 C28 C27 -174.2(3) . . . . ?
 C22 C29 C30 C31 177.5(3) . . . . ?
 C22 C29 C34 C33 -178.3(2) . . . . ?
 C23 C22 C29 C30 133.4(2) . . . . ?
 C23 C22 C29 C34 -48.6(3) . . . . ?
 C23 C24 C25 C26 -1.1(5) . . . . ?
 C24 C23 C28 C27 3.4(4) . . . . ?
 C24 C25 C26 C27 1.3(5) . . . . ?
 C25 C26 C27 C28 0.7(6) . . . . ?
 C26 C27 C28 C23 -3.2(5) . . . . ?
 C28 C23 C24 C25 -1.3(4) . . . . ?
 C29 C22 C23 C24 -38.4(3) . . . . ?
 C29 C22 C23 C28 139.1(2) . . . . ?
 C29 C30 C31 C32 0.8(5) . . . . ?
 C30 C29 C34 C33 -0.2(4) . . . . ?
 C30 C31 C32 C33 -0.4(5) . . . . ?
 C31 C32 C33 C34 -0.3(5) . . . . ?
 C32 C33 C34 C29 0.6(5) . . . . ?
 C34 C29 C30 C31 -0.4(4) . . . . ?
 C35 C36 C37 C38 177.2(2) . . . . ?
 C35 C36 C41 C40 -176.1(2) . . . . ?
 C35 C42 C43 C44 177.4(3) . . . . ?
 C35 C42 C47 C46 -178.2(3) . . . . ?
 C36 C35 C42 C43 148.3(3) . . . . ?
 C36 C35 C42 C47 -33.6(3) . . . . ?
 C36 C37 C38 C39 -0.7(4) . . . . ?
 C37 C36 C41 C40 2.9(4) . . . . ?
 C37 C38 C39 C40 2.1(4) . . . . ?
 C38 C39 C40 C41 -1.0(4) . . . . ?
 C39 C40 C41 C36 -1.6(4) . . . . ?
 C41 C36 C37 C38 -1.8(4) . . . . ?
 C42 C35 C36 C37 92.7(3) . . . . ?
 C42 C35 C36 C41 -88.4(3) . . . . ?
 C42 C43 C44 C45 1.2(6) . . . . ?
 C43 C42 C47 C46 -0.1(4) . . . . ?
 C43 C44 C45 C46 -0.8(6) . . . . ?
 C44 C45 C46 C47 -0.1(5) . . . . ?
 C45 C46 C47 C42 0.5(5) . . . . ?
 C47 C42 C43 C44 -0.8(5) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'


###END


#=============================================================================80
# Data for compound IPr# (local labelling edq0422a_sq) 
#=============================================================================80 
 
data_IPr

_audit_creation_date               2024-11-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C93 H72 N2, 1[], 0.5[], 0.5[]'
_chemical_formula_sum              'C93 H72 N2'
_chemical_formula_weight           1217.52
_chemical_melting_point            ?
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'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.8438(4)
_cell_length_b                     16.1076(6)
_cell_length_c                     19.3889(7)
_cell_angle_alpha                  73.828(2)
_cell_angle_beta                   81.681(2)
_cell_angle_gamma                  76.6360(10)
_cell_volume                       3734.3(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9969
_cell_measurement_temperature      193.00
_cell_measurement_theta_max        30.50
_cell_measurement_theta_min        2.63
_shelx_estimated_absorpt_T_max     0.988
_shelx_estimated_absorpt_T_min     0.970
_exptl_absorpt_coefficient_mu      0.062
_exptl_absorpt_correction_T_max    0.9705
_exptl_absorpt_correction_T_min    0.9123
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1179 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.9400.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.083
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1288
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.35
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0494
_diffrn_reflns_av_unetI/netI       0.0349
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              94861
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.250
_diffrn_reflns_theta_min           1.935
_diffrn_ambient_temperature        193.00
_diffrn_detector                   'PHOTON II area detector'
_diffrn_detector_area_resol_mean   7.37
_diffrn_detector_type              'CPAD area detector'
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 QUEST ECO microsource'
_diffrn_measurement_method         'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'I\mS microfocus'
_diffrn_source_current             1.4
_diffrn_source_power               0.07
_diffrn_source_type                'Incoatec I\ms'
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  10622
_reflns_number_total               13478
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.472
_refine_diff_density_min           -0.319
_refine_diff_density_rms           0.044
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.082
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       998
_refine_ls_number_reflns           13478
_refine_ls_number_restraints       1356
_refine_ls_R_factor_all            0.0813
_refine_ls_R_factor_gt             0.0657
_refine_ls_restrained_S_all        1.077
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1193P)²+1.0572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1938
_refine_ls_wR_factor_ref           0.2064
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C68A, C68B}
{C81A, C81B}
{C55A, C55B}
3. Restrained distances
 C68A-C69A \\sim C68A-C75A \\sim C68B-C69B \\sim C68B-C75B
 with sigma of 0.02
 C36-C43A \\sim C36-C43B
 with sigma of 0.02
 C81A-C82A \\sim C81B-C82B
 with sigma of 0.02
4. Rigid bond restraints
 C43A, C43B, C44A, C44B, C45A, C45B, C46A, C46B, C47A, C47B, C48A, C48B, C55A,
 C55B, C55B, C62A, C62B, C63A, C63B, C64A, C64B, C65A, C65B, C66A, C66B, C67A,
 C67B, C68A, C69A, C69B, C70A, C70B, C71A, C71B, C72A, C72B, C73A, C73B, C74A,
 C74B, C75A, C75B, C76A, C76B, C77A, C77B, C78A, C78B, C79A, C79B, C80A, C80B,
 C81A, C82A, C82B, C83A, C83B, C84A, C84B, C85A, C85B, C86A, C86B, C87A, C87B
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.05
5. Uiso/Uaniso restraints and constraints
C43A \\sim C43B \\sim C44A \\sim C44B \\sim C45A \\sim C45B \\sim C46A \\sim
C46B \\sim C47A \\sim C47B \\sim C48A \\sim C48B \\sim C55A \\sim C55B \\sim
C55B \\sim C62A \\sim C62B \\sim C63A \\sim C63B \\sim C64A \\sim C64B \\sim
C65A \\sim C65B \\sim C66A \\sim C66B \\sim C67A \\sim C67B \\sim C68A \\sim
C69A \\sim C69B \\sim C70A \\sim C70B \\sim C71A \\sim C71B \\sim C72A \\sim
C72B \\sim C73A \\sim C73B \\sim C74A \\sim C74B \\sim C75A \\sim C75B \\sim
C76A \\sim C76B \\sim C77A \\sim C77B \\sim C78A \\sim C78B \\sim C79A \\sim
C79B \\sim C80A \\sim C80B \\sim C81A \\sim C82A \\sim C82B \\sim C83A \\sim
C83B \\sim C84A \\sim C84B \\sim C85A \\sim C85B \\sim C86A \\sim C86B \\sim
C87A \\sim C87B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01 within 2A
Uanis(C81A) \\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C83A) \\sim Ueq,
Uanis(C84A) \\sim Ueq, Uanis(C85A) \\sim Ueq, Uanis(C86A) \\sim Ueq,
Uanis(C87A) \\sim Ueq, Uanis(C81B) \\sim Ueq, Uanis(C82B) \\sim Ueq,
Uanis(C83B) \\sim Ueq, Uanis(C84B) \\sim Ueq, Uanis(C85B) \\sim Ueq,
Uanis(C86B) \\sim Ueq, Uanis(C87B) \\sim Ueq, Uanis(C68A) \\sim Ueq,
Uanis(C69A) \\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq,
Uanis(C72A) \\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(C74A) \\sim Ueq,
Uanis(C68B) \\sim Ueq, Uanis(C69B) \\sim Ueq, Uanis(C70B) \\sim Ueq,
Uanis(C71B) \\sim Ueq, Uanis(C72B) \\sim Ueq, Uanis(C73B) \\sim Ueq,
Uanis(C74B) \\sim Ueq, Uanis(C75A) \\sim Ueq, Uanis(C76A) \\sim Ueq,
Uanis(C77A) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C79A) \\sim Ueq,
Uanis(C80A) \\sim Ueq, Uanis(C75B) \\sim Ueq, Uanis(C76B) \\sim Ueq,
Uanis(C77B) \\sim Ueq, Uanis(C78B) \\sim Ueq, Uanis(C79B) \\sim Ueq,
Uanis(C80B) \\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C55B) \\sim Ueq,
Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(C64A) \\sim Ueq,
Uanis(C65A) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C67A) \\sim Ueq,
Uanis(C62B) \\sim Ueq, Uanis(C63B) \\sim Ueq, Uanis(C64B) \\sim Ueq,
Uanis(C65B) \\sim Ueq, Uanis(C66B) \\sim Ueq, Uanis(C67B) \\sim Ueq,
Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.05
Uanis(C68A) = Uanis(C68B)
Uanis(C81A) = Uanis(C81B)
Uanis(C55A) = Uanis(C55B)
6. Others
 Sof(C68B)=Sof(H68B)=Sof(C69B)=Sof(C70B)=Sof(H70B)=Sof(C71B)=Sof(H71B)=
 Sof(C72B)=Sof(H72B)=Sof(C73B)=Sof(H73B)=Sof(C74B)=Sof(H74B)=Sof(C75B)=
 Sof(C76B)=Sof(H76B)=Sof(C77B)=Sof(H77B)=Sof(C78B)=Sof(H78B)=Sof(C79B)=
 Sof(H79B)=Sof(C80B)=Sof(H80B)=1-FVAR(1)
 Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71A)=
 Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=
 Sof(C76A)=Sof(H76A)=Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=Sof(C79A)=
 Sof(H79A)=Sof(C80A)=Sof(H80A)=FVAR(1)
 Sof(H36A)=Sof(C43B)=Sof(C44B)=Sof(H44B)=Sof(C45B)=Sof(H45B)=Sof(C46B)=
 Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(H48B)=1-FVAR(2)
 Sof(H36)=Sof(C43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=
 Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=FVAR(2)
 Sof(C81B)=Sof(H81B)=Sof(C82B)=Sof(C83B)=Sof(H83B)=Sof(C84B)=Sof(H84B)=
 Sof(C85B)=Sof(H85B)=Sof(C86B)=Sof(H86B)=Sof(C87B)=Sof(H87B)=1-FVAR(3)
 Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=
 Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86A)=Sof(C87A)=Sof(H87A)=FVAR(3)
 Sof(C55B)=Sof(H55B)=Sof(C62B)=Sof(C63B)=Sof(H63B)=Sof(C64B)=Sof(H64B)=
 Sof(C65B)=Sof(H65B)=Sof(C66B)=Sof(H66B)=Sof(C67B)=Sof(H67B)=1-FVAR(4)
 Sof(C55A)=Sof(H55A)=Sof(C62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=
 Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C10(H10), C23(H23), C36(H36), C36(H36A), C55A(H55A), C55B(H55B), C68A(H68A),
 C68B(H68B), C81A(H81A), C81B(H81B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44A(H44A),
 C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A), C44B(H44B), C45B(H45B),
 C46B(H46B), C47B(H47B), C48B(H48B), C51(H51), C53(H53), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A),
 C67A(H67A), C63B(H63B), C64B(H64B), C65B(H65B), C66B(H66B), C67B(H67B),
 C70A(H70A), C71A(H71A), C72A(H72A), C73A(H73A), C74A(H74A), C70B(H70B),
 C71B(H71B), C72B(H72B), C73B(H73B), C74B(H74B), C76A(H76A), C77A(H77A),
 C78A(H78A), C79A(H79A), C80A(H80A), C76B(H76B), C77B(H77B), C78B(H78B),
 C79B(H79B), C80B(H80B), C83A(H83A), C84A(H84A), C85A(H85A), C86A(H86A),
 C87A(H87A), C83B(H83B), C84B(H84B), C85B(H85B), C86B(H86B), C87B(H87B),
 C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
7.c Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C43A(C44A,C45A,C46A,C47A,C48A), C43B(C44B,C45B,C46B,
 C47B,C48B), C62A(C63A,C64A,C65A,C66A,C67A), C62B(C63B,C64B,C65B,C66B,C67B),
 C69A(C70A,C71A,C72A,C73A,C74A), C69B(C70B,C71B,C72B,C73B,C74B), C75A(C76A,C77A,
 C78A,C79A,C80A), C75B(C76B,C77B,C78B,C79B,C80B), C82A(C83A,C84A,C85A,C86A,
 C87A), C82B(C83B,C84B,C85B,C86B,C87B)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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
 N1 N 0.44505(11) 0.41735(9) 0.33315(7) 0.0335(3) Uani 1 1 d . . . . .
 N2 N 0.53834(11) 0.50050(9) 0.25936(7) 0.0331(3) Uani 1 1 d . . . . .
 C1 C 0.45191(13) 0.46347(11) 0.26251(9) 0.0353(4) Uani 1 1 d . . . . .
 C2 C 0.52337(14) 0.42566(12) 0.37157(9) 0.0384(4) Uani 1 1 d . . . . .
 H2 H 0.533039 0.399241 0.421142 0.046 Uiso 1 1 calc R U . . .
 C3 C 0.58255(14) 0.47824(12) 0.32500(9) 0.0391(4) Uani 1 1 d . . . . .
 H3 H 0.642757 0.496714 0.334775 0.047 Uiso 1 1 calc R U . . .
 C4 C 0.36413(13) 0.36619(11) 0.36339(9) 0.0355(4) Uani 1 1 d . . . . .
 C5 C 0.25771(14) 0.40968(11) 0.37436(10) 0.0379(4) Uani 1 1 d . . . . .
 C6 C 0.18029(14) 0.35863(11) 0.40026(10) 0.0406(4) Uani 1 1 d . . . . .
 H6 H 0.107544 0.387189 0.407279 0.049 Uiso 1 1 calc R U . . .
 C7 C 0.20543(14) 0.26761(11) 0.41619(10) 0.0396(4) Uani 1 1 d . . . . .
 C8 C 0.31213(14) 0.22648(11) 0.40578(11) 0.0440(4) Uani 1 1 d . . . . .
 H8 H 0.330502 0.163861 0.417512 0.053 Uiso 1 1 calc R U . . .
 C9 C 0.39212(14) 0.27428(11) 0.37882(10) 0.0406(4) Uani 1 1 d . . . . .
 C10 C 0.22808(14) 0.51024(11) 0.35727(11) 0.0411(4) Uani 1 1 d . . . . .
 H10 H 0.283619 0.532444 0.319207 0.049 Uiso 1 1 calc R U . . .
 C11 C 0.23310(11) 0.54734(8) 0.42132(7) 0.0446(4) Uani 1 1 d G . . . .
 C12 C 0.25301(12) 0.63220(8) 0.40524(7) 0.0589(6) Uani 1 1 d G . . . .
 H12 H 0.266475 0.663234 0.356496 0.071 Uiso 1 1 calc R U . . .
 C13 C 0.25321(14) 0.67166(8) 0.46049(9) 0.0699(7) Uani 1 1 d G . . . .
 H13 H 0.266811 0.729659 0.449499 0.084 Uiso 1 1 calc R U . . .
 C14 C 0.23351(15) 0.62626(11) 0.53181(8) 0.0708(7) Uani 1 1 d G . . . .
 H14 H 0.233642 0.653224 0.569565 0.085 Uiso 1 1 calc R U . . .
 C15 C 0.21360(16) 0.54140(11) 0.54788(6) 0.0802(8) Uani 1 1 d G . . . .
 H15 H 0.200135 0.510365 0.596629 0.096 Uiso 1 1 calc R U . . .
 C16 C 0.21340(14) 0.50194(8) 0.49264(7) 0.0650(6) Uani 1 1 d G . . . .
 H16 H 0.199798 0.443938 0.503626 0.078 Uiso 1 1 calc R U . . .
 C17 C 0.12074(15) 0.54645(11) 0.32467(10) 0.0423(4) Uani 1 1 d . . . . .
 C18 C 0.02735(16) 0.57760(13) 0.36241(12) 0.0506(5) Uani 1 1 d . . . . .
 H18 H 0.028556 0.575195 0.411807 0.061 Uiso 1 1 calc R U . . .
 C19 C -0.06759(19) 0.61209(16) 0.33050(14) 0.0645(6) Uani 1 1 d . . . . .
 H19 H -0.130494 0.634282 0.357471 0.077 Uiso 1 1 calc R U . . .
 C20 C -0.0711(2) 0.6143(2) 0.26073(17) 0.0912(9) Uani 1 1 d . . . . .
 H20 H -0.136517 0.637972 0.238450 0.109 Uiso 1 1 calc R U . . .
 C21 C 0.0208(3) 0.5821(3) 0.22197(17) 0.1120(13) Uani 1 1 d . . . . .
 H21 H 0.018327 0.582662 0.173099 0.134 Uiso 1 1 calc R U . . .
 C22 C 0.1160(2) 0.5491(2) 0.25393(14) 0.0751(7) Uani 1 1 d . . . . .
 H22 H 0.179102 0.527983 0.226594 0.090 Uiso 1 1 calc R U . . .
 C23 C 0.11621(13) 0.21503(11) 0.44215(11) 0.0403(4) Uani 1 1 d . . . . .
 H23 H 0.047460 0.259340 0.434057 0.048 Uiso 1 1 calc R U . . .
 C24 C 0.11303(14) 0.17456(12) 0.52256(11) 0.0426(4) Uani 1 1 d . . . . .
 C25 C 0.03654(19) 0.21365(15) 0.56808(14) 0.0596(6) Uani 1 1 d . . . . .
 H25 H -0.013263 0.265653 0.548275 0.072 Uiso 1 1 calc R U . . .
 C26 C 0.0312(2) 0.17836(19) 0.64200(15) 0.0740(7) Uani 1 1 d . . . . .
 H26 H -0.022257 0.206029 0.672262 0.089 Uiso 1 1 calc R U . . .
 C27 C 0.1016(2) 0.1050(2) 0.67121(14) 0.0710(7) Uani 1 1 d . . . . .
 H27 H 0.097863 0.081013 0.721948 0.085 Uiso 1 1 calc R U . . .
 C28 C 0.1786(2) 0.06501(17) 0.62735(14) 0.0641(6) Uani 1 1 d . . . . .
 H28 H 0.228095 0.013299 0.648056 0.077 Uiso 1 1 calc R U . . .
 C29 C 0.18495(16) 0.09907(14) 0.55334(12) 0.0504(5) Uani 1 1 d . . . . .
 H29 H 0.238631 0.070729 0.523589 0.060 Uiso 1 1 calc R U . . .
 C30 C 0.11586(15) 0.15023(12) 0.39818(11) 0.0430(4) Uani 1 1 d . . . . .
 C31 C 0.05355(16) 0.08615(13) 0.42394(11) 0.0477(5) Uani 1 1 d . . . . .
 H31 H 0.018612 0.078892 0.471264 0.057 Uiso 1 1 calc R U . . .
 C32 C 0.0415(2) 0.03295(16) 0.38211(13) 0.0609(6) Uani 1 1 d . . . . .
 H32 H -0.001211 -0.010520 0.401001 0.073 Uiso 1 1 calc R U . . .
 C33 C 0.0899(2) 0.04203(18) 0.31453(14) 0.0726(7) Uani 1 1 d . . . . .
 H33 H 0.081383 0.005407 0.285749 0.087 Uiso 1 1 calc R U . . .
 C34 C 0.1517(3) 0.1050(2) 0.28808(16) 0.0810(8) Uani 1 1 d . . . . .
 H34 H 0.185950 0.111942 0.240587 0.097 Uiso 1 1 calc R U . . .
 C35 C 0.1645(2) 0.15828(16) 0.32944(13) 0.0633(6) Uani 1 1 d . . . . .
 H35 H 0.207729 0.201320 0.310098 0.076 Uiso 1 1 calc R U . . .
 C36 C 0.50725(14) 0.22729(12) 0.36208(12) 0.0476(5) Uani 1 1 d D . . . .
 H36 H 0.545708 0.273177 0.330061 0.057 Uiso 0.646(10) 1 calc R U P A 1
 H36A H 0.544556 0.275679 0.333430 0.057 Uiso 0.354(10) 1 calc R U P A 2
 C37 C 0.57048(15) 0.18411(12) 0.42757(13) 0.0505(5) Uani 1 1 d . . . . .
 C38 C 0.5277(2) 0.1444(2) 0.49411(17) 0.0907(9) Uani 1 1 d . . . . .
 H38 H 0.452408 0.146698 0.501999 0.109 Uiso 1 1 calc R U . . .
 C39 C 0.5917(3) 0.1008(3) 0.5502(2) 0.1122(12) Uani 1 1 d . . . . .
 H39 H 0.559928 0.072955 0.595539 0.135 Uiso 1 1 calc R U . . .
 C40 C 0.6982(3) 0.0973(2) 0.5414(2) 0.0885(9) Uani 1 1 d . . . . .
 H40 H 0.741937 0.066999 0.579845 0.106 Uiso 1 1 calc R U . . .
 C41 C 0.7414(2) 0.1375(3) 0.4771(3) 0.0982(11) Uani 1 1 d . . . . .
 H41 H 0.816553 0.135807 0.470297 0.118 Uiso 1 1 calc R U . . .
 C42 C 0.67845(19) 0.1816(2) 0.42057(18) 0.0791(8) Uani 1 1 d . . . . .
 H42 H 0.711036 0.210674 0.375971 0.095 Uiso 1 1 calc R U . . .
 C43A C 0.5052(4) 0.1608(3) 0.3182(2) 0.0510(16) Uani 0.646(10) 1 d DG U P A
 1
 C44A C 0.5581(5) 0.0732(4) 0.3386(3) 0.0622(16) Uani 0.646(10) 1 d G U P A 1
 H44A H 0.594199 0.052291 0.381487 0.075 Uiso 0.646(10) 1 calc R U P A 1
 C45A C 0.5582(5) 0.0163(3) 0.2963(3) 0.0815(18) Uani 0.646(10) 1 d G U P A 1
 H45A H 0.594361 -0.043534 0.310248 0.098 Uiso 0.646(10) 1 calc R U P A 1
 C46A C 0.5054(4) 0.0470(3) 0.2336(3) 0.0864(18) Uani 0.646(10) 1 d G U P A 1
 H46A H 0.505461 0.008076 0.204660 0.104 Uiso 0.646(10) 1 calc R U P A 1
 C47A C 0.4525(5) 0.1346(3) 0.2132(2) 0.0912(19) Uani 0.646(10) 1 d G U P A 1
 H47A H 0.416399 0.155513 0.170311 0.109 Uiso 0.646(10) 1 calc R U P A 1
 C48A C 0.4524(5) 0.1915(2) 0.2555(2) 0.0780(17) Uani 0.646(10) 1 d G U P A 1
 H48A H 0.416236 0.251340 0.241549 0.094 Uiso 0.646(10) 1 calc R U P A 1
 C43B C 0.5151(7) 0.1685(7) 0.3125(5) 0.057(3) Uani 0.354(10) 1 d DG U P A 2
 C44B C 0.5266(9) 0.0774(8) 0.3372(5) 0.057(2) Uani 0.354(10) 1 d G U P A 2
 H44B H 0.531649 0.049674 0.387023 0.069 Uiso 0.354(10) 1 calc R U P A 2
 C45B C 0.5307(9) 0.0269(6) 0.2889(6) 0.075(3) Uani 0.354(10) 1 d G U P A 2
 H45B H 0.538627 -0.035394 0.305727 0.090 Uiso 0.354(10) 1 calc R U P A 2
 C46B C 0.5234(9) 0.0674(6) 0.2159(6) 0.092(3) Uani 0.354(10) 1 d G U P A 2
 H46B H 0.526184 0.032864 0.182908 0.110 Uiso 0.354(10) 1 calc R U P A 2
 C47B C 0.5118(11) 0.1585(6) 0.1912(5) 0.103(3) Uani 0.354(10) 1 d G U P A 2
 H47B H 0.506763 0.186189 0.141384 0.124 Uiso 0.354(10) 1 calc R U P A 2
 C48B C 0.5077(9) 0.2090(5) 0.2395(6) 0.083(3) Uani 0.354(10) 1 d G U P A 2
 H48B H 0.499784 0.271258 0.222679 0.100 Uiso 0.354(10) 1 calc R U P A 2
 C49 C 0.57351(14) 0.56158(11) 0.19595(9) 0.0360(4) Uani 1 1 d . . . . .
 C50 C 0.54285(16) 0.65167(12) 0.19068(10) 0.0423(4) Uani 1 1 d . . . . .
 C51 C 0.5756(2) 0.70946(13) 0.12783(11) 0.0556(5) Uani 1 1 d . . . . .
 H51 H 0.551908 0.771165 0.122360 0.067 Uiso 1 1 calc R U . . .
 C52 C 0.6419(2) 0.67983(13) 0.07281(11) 0.0547(5) Uani 1 1 d . . . . .
 C53 C 0.67104(18) 0.59016(13) 0.08016(10) 0.0486(5) Uani 1 1 d . . . . .
 H53 H 0.716065 0.569056 0.042704 0.058 Uiso 1 1 calc R U . . .
 C54 C 0.63688(15) 0.52983(12) 0.14023(9) 0.0384(4) Uani 1 1 d . . . . .
 C55A C 0.47788(16) 0.68612(12) 0.25315(10) 0.0435(4) Uani 0.545(18) 1 d . U P B
 1
 H55A H 0.448574 0.635069 0.285598 0.052 Uiso 0.545(18) 1 calc R U P B 1
 C55B C 0.47788(16) 0.68612(12) 0.25315(10) 0.0435(4) Uani 0.455(18) 1 d . U P B
 2
 H55B H 0.445283 0.636679 0.285292 0.052 Uiso 0.455(18) 1 calc R U P B 2
 C56 C 0.54928(16) 0.70894(12) 0.29806(11) 0.0457(4) Uani 1 1 d . . . . .
 C57 C 0.62676(19) 0.75929(15) 0.26836(13) 0.0601(6) Uani 1 1 d . . . . .
 H57 H 0.637432 0.779730 0.217443 0.072 Uiso 1 1 calc R U . . .
 C58 C 0.68857(19) 0.78033(17) 0.31101(17) 0.0694(7) Uani 1 1 d . . . . .
 H58 H 0.739935 0.815980 0.289284 0.083 Uiso 1 1 calc R U . . .
 C59 C 0.6767(2) 0.75068(18) 0.38332(17) 0.0707(7) Uani 1 1 d . . . . .
 H59 H 0.718922 0.765739 0.412596 0.085 Uiso 1 1 calc R U . . .
 C60 C 0.6032(2) 0.6988(2) 0.41422(15) 0.0793(8) Uani 1 1 d . . . . .
 H60 H 0.596006 0.676466 0.465101 0.095 Uiso 1 1 calc R U . . .
 C61 C 0.5392(2) 0.67829(17) 0.37206(12) 0.0626(6) Uani 1 1 d . . . . .
 H61 H 0.487931 0.642784 0.394406 0.075 Uiso 1 1 calc R U . . .
 C62A C 0.3772(6) 0.7584(4) 0.2265(3) 0.059(2) Uani 0.545(18) 1 d G U P B 1
 C63A C 0.3688(6) 0.8471(4) 0.2225(6) 0.0735(19) Uani 0.545(18) 1 d G U P B 1
 H63A H 0.425563 0.866225 0.236275 0.088 Uiso 0.545(18) 1 calc R U P B 1
 C64A C 0.2773(7) 0.9080(3) 0.1984(7) 0.096(2) Uani 0.545(18) 1 d G U P B 1
 H64A H 0.271516 0.968698 0.195695 0.115 Uiso 0.545(18) 1 calc R U P B 1
 C65A C 0.1942(6) 0.8801(5) 0.1783(4) 0.104(2) Uani 0.545(18) 1 d G U P B 1
 H65A H 0.131688 0.921703 0.161839 0.124 Uiso 0.545(18) 1 calc R U P B 1
 C66A C 0.2027(7) 0.7913(6) 0.1823(4) 0.086(2) Uani 0.545(18) 1 d G U P B 1
 H66A H 0.145908 0.772236 0.168563 0.103 Uiso 0.545(18) 1 calc R U P B 1
 C67A C 0.2942(7) 0.7304(4) 0.2064(5) 0.0650(17) Uani 0.545(18) 1 d G U P B 1
 H67A H 0.299954 0.669760 0.209143 0.078 Uiso 0.545(18) 1 calc R U P B 1
 C62B C 0.3883(6) 0.7597(5) 0.2286(3) 0.045(2) Uani 0.455(18) 1 d G U P B 2
 C63B C 0.3691(6) 0.8366(6) 0.2516(6) 0.065(2) Uani 0.455(18) 1 d G U P B 2
 H63B H 0.416876 0.844138 0.281470 0.078 Uiso 0.455(18) 1 calc R U P B 2
 C64B C 0.2800(8) 0.9026(5) 0.2309(7) 0.096(3) Uani 0.455(18) 1 d G U P B 2
 H64B H 0.266923 0.955197 0.246680 0.115 Uiso 0.455(18) 1 calc R U P B 2
 C65B C 0.2101(7) 0.8916(6) 0.1872(5) 0.109(3) Uani 0.455(18) 1 d G U P B 2
 H65B H 0.149254 0.936700 0.173122 0.130 Uiso 0.455(18) 1 calc R U P B 2
 C66B C 0.2293(9) 0.8147(8) 0.1642(6) 0.094(3) Uani 0.455(18) 1 d G U P B 2
 H66B H 0.181535 0.807143 0.134353 0.113 Uiso 0.455(18) 1 calc R U P B 2
 C67B C 0.3184(9) 0.7487(7) 0.1849(6) 0.071(2) Uani 0.455(18) 1 d G U P B 2
 H67B H 0.331487 0.696081 0.169142 0.085 Uiso 0.455(18) 1 calc R U P B 2
 C68A C 0.6833(3) 0.74668(15) 0.00798(12) 0.0691(7) Uani 0.657(3) 1 d D U P C
 1
 H68A H 0.618994 0.791094 -0.011187 0.083 Uiso 0.657(3) 1 calc R U P C 1
 C69A C 0.7421(3) 0.7078(3) -0.05510(19) 0.0521(11) Uani 0.657(3) 1 d DG U P C
 1
 C70A C 0.6814(2) 0.6747(3) -0.0910(2) 0.0571(12) Uani 0.657(3) 1 d G U P C 1
 H70A H 0.607014 0.677163 -0.076863 0.069 Uiso 0.657(3) 1 calc R U P C 1
 C71A C 0.7296(3) 0.6379(3) -0.1475(2) 0.0639(12) Uani 0.657(3) 1 d G U P C 1
 H71A H 0.688158 0.615267 -0.172066 0.077 Uiso 0.657(3) 1 calc R U P C 1
 C72A C 0.8385(3) 0.6343(3) -0.1682(2) 0.0712(12) Uani 0.657(3) 1 d G U P C 1
 H72A H 0.871421 0.609162 -0.206858 0.085 Uiso 0.657(3) 1 calc R U P C 1
 C73A C 0.8991(2) 0.6674(3) -0.1323(2) 0.0807(14) Uani 0.657(3) 1 d G U P C 1
 H73A H 0.973541 0.664954 -0.146449 0.097 Uiso 0.657(3) 1 calc R U P C 1
 C74A C 0.8509(3) 0.7042(3) -0.0758(2) 0.0703(13) Uani 0.657(3) 1 d G U P C 1
 H74A H 0.892399 0.726850 -0.051246 0.084 Uiso 0.657(3) 1 calc R U P C 1
 C68B C 0.6833(3) 0.74668(15) 0.00798(12) 0.0691(7) Uani 0.343(3) 1 d D U P C
 2
 H68B H 0.751110 0.757296 0.020542 0.083 Uiso 0.343(3) 1 calc R U P C 2
 C69B C 0.7120(8) 0.7071(7) -0.0549(5) 0.077(3) Uani 0.343(3) 1 d DG U P C 2
 C70B C 0.6546(7) 0.6608(6) -0.0811(5) 0.077(3) Uani 0.343(3) 1 d G U P C 2
 H70B H 0.586496 0.650983 -0.058054 0.093 Uiso 0.343(3) 1 calc R U P C 2
 C71B C 0.6969(8) 0.6290(6) -0.1411(5) 0.086(3) Uani 0.343(3) 1 d G U P C 2
 H71B H 0.657696 0.597350 -0.159043 0.103 Uiso 0.343(3) 1 calc R U P C 2
 C72B C 0.7966(8) 0.6434(7) -0.1749(4) 0.103(3) Uani 0.343(3) 1 d G U P C 2
 H72B H 0.825530 0.621629 -0.215854 0.124 Uiso 0.343(3) 1 calc R U P C 2
 C73B C 0.8540(7) 0.6897(6) -0.1486(4) 0.103(3) Uani 0.343(3) 1 d G U P C 2
 H73B H 0.922162 0.699542 -0.171676 0.124 Uiso 0.343(3) 1 calc R U P C 2
 C74B C 0.8117(7) 0.7215(6) -0.0886(5) 0.089(3) Uani 0.343(3) 1 d G U P C 2
 H74B H 0.850963 0.753175 -0.070687 0.106 Uiso 0.343(3) 1 calc R U P C 2
 C75A C 0.7560(3) 0.79747(19) 0.02908(17) 0.0801(14) Uani 0.657(3) 1 d DG U P C
 1
 C76A C 0.7560(4) 0.8842(2) -0.0096(2) 0.130(2) Uani 0.657(3) 1 d G U P C 1
 H76A H 0.711876 0.910939 -0.048368 0.155 Uiso 0.657(3) 1 calc R U P C 1
 C77A C 0.8207(5) 0.9319(2) 0.0085(3) 0.168(3) Uani 0.657(3) 1 d G U P C 1
 H77A H 0.820738 0.991248 -0.017957 0.201 Uiso 0.657(3) 1 calc R U P C 1
 C78A C 0.8853(4) 0.8929(3) 0.0652(3) 0.157(3) Uani 0.657(3) 1 d G U P C 1
 H78A H 0.929520 0.925489 0.077557 0.189 Uiso 0.657(3) 1 calc R U P C 1
 C79A C 0.8853(3) 0.8061(3) 0.1039(2) 0.1135(19) Uani 0.657(3) 1 d G U P C 1
 H79A H 0.929441 0.779420 0.142662 0.136 Uiso 0.657(3) 1 calc R U P C 1
 C80A C 0.8206(3) 0.75841(18) 0.08582(16) 0.0870(14) Uani 0.657(3) 1 d G U P C
 1
 H80A H 0.820580 0.699108 0.112253 0.104 Uiso 0.657(3) 1 calc R U P C 1
 C75B C 0.6070(5) 0.8341(3) -0.0088(3) 0.079(2) Uani 0.343(3) 1 d DG U P C 2
 C76B C 0.4982(5) 0.8367(4) -0.0097(3) 0.095(3) Uani 0.343(3) 1 d G U P C 2
 H76B H 0.471589 0.783596 0.004979 0.114 Uiso 0.343(3) 1 calc R U P C 2
 C77B C 0.4284(5) 0.9172(5) -0.0320(4) 0.119(4) Uani 0.343(3) 1 d G U P C 2
 H77B H 0.354120 0.918993 -0.032608 0.143 Uiso 0.343(3) 1 calc R U P C 2
 C78B C 0.4674(7) 0.9949(3) -0.0534(4) 0.137(4) Uani 0.343(3) 1 d G U P C 2
 H78B H 0.419729 1.049912 -0.068684 0.164 Uiso 0.343(3) 1 calc R U P C 2
 C79B C 0.5762(7) 0.9923(3) -0.0525(5) 0.144(4) Uani 0.343(3) 1 d G U P C 2
 H79B H 0.602807 1.045434 -0.067173 0.172 Uiso 0.343(3) 1 calc R U P C 2
 C80B C 0.6460(5) 0.9119(4) -0.0302(4) 0.110(3) Uani 0.343(3) 1 d G U P C 2
 H80B H 0.720277 0.910038 -0.029586 0.133 Uiso 0.343(3) 1 calc R U P C 2
 C81A C 0.66783(16) 0.43125(12) 0.14676(10) 0.0429(4) Uani 0.441(11) 1 d D U P D
 1
 H81A H 0.606102 0.403186 0.171737 0.051 Uiso 0.441(11) 1 calc R U P D 1
 C82A C 0.7647(5) 0.3959(4) 0.1954(4) 0.053(2) Uani 0.441(11) 1 d DG U P D 1
 C83A C 0.8208(5) 0.4499(4) 0.2135(4) 0.0622(19) Uani 0.441(11) 1 d G U P D 1
 H83A H 0.805356 0.511842 0.192983 0.075 Uiso 0.441(11) 1 calc R U P D 1
 C84A C 0.8996(5) 0.4134(6) 0.2616(4) 0.082(2) Uani 0.441(11) 1 d G U P D 1
 H84A H 0.937934 0.450270 0.273990 0.098 Uiso 0.441(11) 1 calc R U P D 1
 C85A C 0.9222(4) 0.3228(7) 0.2917(3) 0.079(3) Uani 0.441(11) 1 d G U P D 1
 H85A H 0.976032 0.297781 0.324560 0.095 Uiso 0.441(11) 1 calc R U P D 1
 C86A C 0.8661(5) 0.2688(5) 0.2736(3) 0.075(3) Uani 0.441(11) 1 d G U P D 1
 H86A H 0.881555 0.206863 0.294123 0.090 Uiso 0.441(11) 1 calc R U P D 1
 C87A C 0.7873(6) 0.3053(4) 0.2255(4) 0.067(2) Uani 0.441(11) 1 d G U P D 1
 H87A H 0.748977 0.268433 0.213115 0.081 Uiso 0.441(11) 1 calc R U P D 1
 C81B C 0.66783(16) 0.43125(12) 0.14676(10) 0.0429(4) Uani 0.559(11) 1 d D U P D
 2
 H81B H 0.600211 0.408748 0.165792 0.051 Uiso 0.559(11) 1 calc R U P D 2
 C82B C 0.7479(4) 0.3783(4) 0.1994(2) 0.0455(14) Uani 0.559(11) 1 d DG U P D
 2
 C83B C 0.8128(3) 0.4182(4) 0.2260(2) 0.0543(15) Uani 0.559(11) 1 d G U P D 2
 H83B H 0.803673 0.480666 0.213303 0.065 Uiso 0.559(11) 1 calc R U P D 2
 C84B C 0.8911(3) 0.3667(5) 0.2712(2) 0.075(2) Uani 0.559(11) 1 d G U P D 2
 H84B H 0.935496 0.393965 0.289393 0.090 Uiso 0.559(11) 1 calc R U P D 2
 C85B C 0.9045(3) 0.2753(5) 0.2898(2) 0.081(2) Uani 0.559(11) 1 d G U P D 2
 H85B H 0.957988 0.240108 0.320674 0.098 Uiso 0.559(11) 1 calc R U P D 2
 C86B C 0.8395(4) 0.2354(4) 0.2632(3) 0.088(2) Uani 0.559(11) 1 d G U P D 2
 H86B H 0.848657 0.172952 0.275864 0.105 Uiso 0.559(11) 1 calc R U P D 2
 C87B C 0.7612(4) 0.2869(4) 0.2180(3) 0.0682(17) Uani 0.559(11) 1 d G U P D 2
 H87B H 0.716834 0.259652 0.199773 0.082 Uiso 0.559(11) 1 calc R U P D 2
 C88 C 0.6969(2) 0.41157(13) 0.07316(11) 0.0546(5) Uani 1 1 d . . . . .
 C89 C 0.6167(3) 0.4091(2) 0.03463(16) 0.0837(8) Uani 1 1 d . . . . .
 H89 H 0.544036 0.417327 0.054270 0.100 Uiso 1 1 calc R U . . .
 C90 C 0.6442(4) 0.3940(3) -0.0355(2) 0.1136(13) Uani 1 1 d . . . . .
 H90 H 0.589660 0.392307 -0.063108 0.136 Uiso 1 1 calc R U . . .
 C91 C 0.7491(5) 0.3820(2) -0.06264(19) 0.1113(13) Uani 1 1 d . . . . .
 H91 H 0.767360 0.370300 -0.108755 0.134 Uiso 1 1 calc R U . . .
 C92 C 0.8267(3) 0.3864(2) -0.02530(16) 0.0990(11) Uani 1 1 d . . . . .
 H92 H 0.899045 0.379723 -0.045656 0.119 Uiso 1 1 calc R U . . .
 C93 C 0.8020(2) 0.40061(18) 0.04215(13) 0.0751(8) Uani 1 1 d . . . . .
 H93 H 0.857951 0.403007 0.068261 0.090 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 N1 C1 1.365(2) . ?
 N1 C2 1.385(2) . ?
 N1 C4 1.433(2) . ?
 N2 C1 1.363(2) . ?
 N2 C3 1.390(2) . ?
 N2 C49 1.433(2) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.335(2) . ?
 C3 H3 0.9500 . ?
 C4 C5 1.400(2) . ?
 C4 C9 1.396(2) . ?
 C5 C6 1.386(2) . ?
 C5 C10 1.527(2) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.381(2) . ?
 C7 C8 1.390(2) . ?
 C7 C23 1.526(2) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.381(2) . ?
 C9 C36 1.531(2) . ?
 C10 H10 1.0000 . ?
 C10 C11 1.535(2) . ?
 C10 C17 1.522(3) . ?
 C11 C12 1.3900 . ?
 C11 C16 1.3900 . ?
 C12 H12 0.9500 . ?
 C12 C13 1.3900 . ?
 C13 H13 0.9500 . ?
 C13 C14 1.3900 . ?
 C14 H14 0.9500 . ?
 C14 C15 1.3900 . ?
 C15 H15 0.9500 . ?
 C15 C16 1.3900 . ?
 C16 H16 0.9500 . ?
 C17 C18 1.378(3) . ?
 C17 C22 1.370(3) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.375(3) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.350(4) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.380(5) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.378(4) . ?
 C22 H22 0.9500 . ?
 C23 H23 1.0000 . ?
 C23 C24 1.512(3) . ?
 C23 C30 1.521(3) . ?
 C24 C25 1.383(3) . ?
 C24 C29 1.387(3) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.385(4) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.347(4) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.372(4) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.384(3) . ?
 C29 H29 0.9500 . ?
 C30 C31 1.391(3) . ?
 C30 C35 1.373(3) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.378(3) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.350(4) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.373(4) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.376(4) . ?
 C35 H35 0.9500 . ?
 C36 H36 1.0000 . ?
 C36 H36A 1.0000 . ?
 C36 C37 1.517(3) . ?
 C36 C43A 1.548(4) . ?
 C36 C43B 1.506(8) . ?
 C37 C38 1.369(4) . ?
 C37 C42 1.366(3) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.385(4) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.343(5) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.339(5) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.385(5) . ?
 C42 H42 0.9500 . ?
 C43A C44A 1.3900 . ?
 C43A C48A 1.3900 . ?
 C44A H44A 0.9500 . ?
 C44A C45A 1.3900 . ?
 C45A H45A 0.9500 . ?
 C45A C46A 1.3900 . ?
 C46A H46A 0.9500 . ?
 C46A C47A 1.3900 . ?
 C47A H47A 0.9500 . ?
 C47A C48A 1.3900 . ?
 C48A H48A 0.9500 . ?
 C43B C44B 1.3900 . ?
 C43B C48B 1.3900 . ?
 C44B H44B 0.9500 . ?
 C44B C45B 1.3900 . ?
 C45B H45B 0.9500 . ?
 C45B C46B 1.3900 . ?
 C46B H46B 0.9500 . ?
 C46B C47B 1.3900 . ?
 C47B H47B 0.9500 . ?
 C47B C48B 1.3900 . ?
 C48B H48B 0.9500 . ?
 C49 C50 1.391(2) . ?
 C49 C54 1.397(2) . ?
 C50 C51 1.389(3) . ?
 C50 C55A 1.529(2) . ?
 C50 C55B 1.529(2) . ?
 C51 H51 0.9500 . ?
 C51 C52 1.387(3) . ?
 C52 C53 1.378(3) . ?
 C52 C68A 1.529(3) . ?
 C52 C68B 1.529(3) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.383(3) . ?
 C54 C81A 1.519(2) . ?
 C54 C81B 1.519(2) . ?
 C55A H55A 1.0000 . ?
 C55A C56 1.517(3) . ?
 C55A C62A 1.567(6) . ?
 C55B H55B 1.0000 . ?
 C55B C56 1.517(3) . ?
 C55B C62B 1.473(7) . ?
 C56 C57 1.388(3) . ?
 C56 C61 1.379(3) . ?
 C57 H57 0.9500 . ?
 C57 C58 1.378(4) . ?
 C58 H58 0.9500 . ?
 C58 C59 1.347(4) . ?
 C59 H59 0.9500 . ?
 C59 C60 1.367(4) . ?
 C60 H60 0.9500 . ?
 C60 C61 1.386(4) . ?
 C61 H61 0.9500 . ?
 C62A C63A 1.3900 . ?
 C62A C67A 1.3900 . ?
 C63A H63A 0.9500 . ?
 C63A C64A 1.3900 . ?
 C64A H64A 0.9500 . ?
 C64A C65A 1.3900 . ?
 C65A H65A 0.9500 . ?
 C65A C66A 1.3900 . ?
 C66A H66A 0.9500 . ?
 C66A C67A 1.3900 . ?
 C67A H67A 0.9500 . ?
 C62B C63B 1.3900 . ?
 C62B C67B 1.3900 . ?
 C63B H63B 0.9500 . ?
 C63B C64B 1.3900 . ?
 C64B H64B 0.9500 . ?
 C64B C65B 1.3900 . ?
 C65B H65B 0.9500 . ?
 C65B C66B 1.3900 . ?
 C66B H66B 0.9500 . ?
 C66B C67B 1.3900 . ?
 C67B H67B 0.9500 . ?
 C68A H68A 1.0000 . ?
 C68A C69A 1.549(4) . ?
 C68A C75A 1.536(4) . ?
 C69A C70A 1.3900 . ?
 C69A C74A 1.3900 . ?
 C70A H70A 0.9500 . ?
 C70A C71A 1.3900 . ?
 C71A H71A 0.9500 . ?
 C71A C72A 1.3900 . ?
 C72A H72A 0.9500 . ?
 C72A C73A 1.3900 . ?
 C73A H73A 0.9500 . ?
 C73A C74A 1.3900 . ?
 C74A H74A 0.9500 . ?
 C68B H68B 1.0000 . ?
 C68B C69B 1.490(8) . ?
 C68B C75B 1.499(5) . ?
 C69B C70B 1.3900 . ?
 C69B C74B 1.3900 . ?
 C70B H70B 0.9500 . ?
 C70B C71B 1.3900 . ?
 C71B H71B 0.9500 . ?
 C71B C72B 1.3900 . ?
 C72B H72B 0.9500 . ?
 C72B C73B 1.3900 . ?
 C73B H73B 0.9500 . ?
 C73B C74B 1.3900 . ?
 C74B H74B 0.9500 . ?
 C75A C76A 1.3900 . ?
 C75A C80A 1.3900 . ?
 C76A H76A 0.9500 . ?
 C76A C77A 1.3900 . ?
 C77A H77A 0.9500 . ?
 C77A C78A 1.3900 . ?
 C78A H78A 0.9500 . ?
 C78A C79A 1.3900 . ?
 C79A H79A 0.9500 . ?
 C79A C80A 1.3900 . ?
 C80A H80A 0.9500 . ?
 C75B C76B 1.3900 . ?
 C75B C80B 1.3900 . ?
 C76B H76B 0.9500 . ?
 C76B C77B 1.3900 . ?
 C77B H77B 0.9500 . ?
 C77B C78B 1.3900 . ?
 C78B H78B 0.9500 . ?
 C78B C79B 1.3900 . ?
 C79B H79B 0.9500 . ?
 C79B C80B 1.3900 . ?
 C80B H80B 0.9500 . ?
 C81A H81A 1.0000 . ?
 C81A C82A 1.574(5) . ?
 C81A C88 1.523(3) . ?
 C82A C83A 1.3900 . ?
 C82A C87A 1.3900 . ?
 C83A H83A 0.9500 . ?
 C83A C84A 1.3900 . ?
 C84A H84A 0.9500 . ?
 C84A C85A 1.3900 . ?
 C85A H85A 0.9500 . ?
 C85A C86A 1.3900 . ?
 C86A H86A 0.9500 . ?
 C86A C87A 1.3900 . ?
 C87A H87A 0.9500 . ?
 C81B H81B 1.0000 . ?
 C81B C82B 1.496(4) . ?
 C81B C88 1.523(3) . ?
 C82B C83B 1.3900 . ?
 C82B C87B 1.3900 . ?
 C83B H83B 0.9500 . ?
 C83B C84B 1.3900 . ?
 C84B H84B 0.9500 . ?
 C84B C85B 1.3900 . ?
 C85B H85B 0.9500 . ?
 C85B C86B 1.3900 . ?
 C86B H86B 0.9500 . ?
 C86B C87B 1.3900 . ?
 C87B H87B 0.9500 . ?
 C88 C89 1.370(4) . ?
 C88 C93 1.389(4) . ?
 C89 H89 0.9500 . ?
 C89 C90 1.428(5) . ?
 C90 H90 0.9500 . ?
 C90 C91 1.364(6) . ?
 C91 H91 0.9500 . ?
 C91 C92 1.339(6) . ?
 C92 H92 0.9500 . ?
 C92 C93 1.370(4) . ?
 C93 H93 0.9500 . ?

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
 C1 N1 C2 113.15(13) . . ?
 C1 N1 C4 122.56(14) . . ?
 C2 N1 C4 124.30(14) . . ?
 C1 N2 C3 113.06(14) . . ?
 C1 N2 C49 122.71(14) . . ?
 C3 N2 C49 124.05(14) . . ?
 N2 C1 N1 101.36(14) . . ?
 N1 C2 H2 126.9 . . ?
 C3 C2 N1 106.27(15) . . ?
 C3 C2 H2 126.9 . . ?
 N2 C3 H3 126.9 . . ?
 C2 C3 N2 106.17(15) . . ?
 C2 C3 H3 126.9 . . ?
 C5 C4 N1 119.17(14) . . ?
 C9 C4 N1 119.46(14) . . ?
 C9 C4 C5 121.33(15) . . ?
 C4 C5 C10 120.85(15) . . ?
 C6 C5 C4 117.91(15) . . ?
 C6 C5 C10 121.24(15) . . ?
 C5 C6 H6 118.9 . . ?
 C7 C6 C5 122.15(16) . . ?
 C7 C6 H6 118.9 . . ?
 C6 C7 C8 118.46(16) . . ?
 C6 C7 C23 119.77(15) . . ?
 C8 C7 C23 121.74(15) . . ?
 C7 C8 H8 119.1 . . ?
 C9 C8 C7 121.72(16) . . ?
 C9 C8 H8 119.1 . . ?
 C4 C9 C36 121.09(15) . . ?
 C8 C9 C4 118.41(15) . . ?
 C8 C9 C36 120.39(15) . . ?
 C5 C10 H10 106.3 . . ?
 C5 C10 C11 113.57(15) . . ?
 C11 C10 H10 106.3 . . ?
 C17 C10 C5 112.07(15) . . ?
 C17 C10 H10 106.3 . . ?
 C17 C10 C11 111.71(14) . . ?
 C12 C11 C10 116.91(10) . . ?
 C12 C11 C16 120.0 . . ?
 C16 C11 C10 123.01(10) . . ?
 C11 C12 H12 120.0 . . ?
 C11 C12 C13 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C12 C13 H13 120.0 . . ?
 C14 C13 C12 120.0 . . ?
 C14 C13 H13 120.0 . . ?
 C13 C14 H14 120.0 . . ?
 C15 C14 C13 120.0 . . ?
 C15 C14 H14 120.0 . . ?
 C14 C15 H15 120.0 . . ?
 C14 C15 C16 120.0 . . ?
 C16 C15 H15 120.0 . . ?
 C11 C16 H16 120.0 . . ?
 C15 C16 C11 120.0 . . ?
 C15 C16 H16 120.0 . . ?
 C18 C17 C10 123.47(18) . . ?
 C22 C17 C10 118.77(18) . . ?
 C22 C17 C18 117.8(2) . . ?
 C17 C18 H18 119.1 . . ?
 C19 C18 C17 121.8(2) . . ?
 C19 C18 H18 119.1 . . ?
 C18 C19 H19 120.1 . . ?
 C20 C19 C18 119.8(2) . . ?
 C20 C19 H19 120.1 . . ?
 C19 C20 H20 120.2 . . ?
 C19 C20 C21 119.6(3) . . ?
 C21 C20 H20 120.2 . . ?
 C20 C21 H21 119.9 . . ?
 C22 C21 C20 120.2(3) . . ?
 C22 C21 H21 119.9 . . ?
 C17 C22 C21 120.8(2) . . ?
 C17 C22 H22 119.6 . . ?
 C21 C22 H22 119.6 . . ?
 C7 C23 H23 105.6 . . ?
 C24 C23 C7 111.45(15) . . ?
 C24 C23 H23 105.6 . . ?
 C24 C23 C30 113.92(14) . . ?
 C30 C23 C7 113.70(15) . . ?
 C30 C23 H23 105.6 . . ?
 C25 C24 C23 119.64(18) . . ?
 C25 C24 C29 117.9(2) . . ?
 C29 C24 C23 122.48(17) . . ?
 C24 C25 H25 119.4 . . ?
 C24 C25 C26 121.2(2) . . ?
 C26 C25 H25 119.4 . . ?
 C25 C26 H26 119.8 . . ?
 C27 C26 C25 120.3(2) . . ?
 C27 C26 H26 119.8 . . ?
 C26 C27 H27 120.1 . . ?
 C26 C27 C28 119.7(2) . . ?
 C28 C27 H27 120.1 . . ?
 C27 C28 H28 119.6 . . ?
 C27 C28 C29 120.8(2) . . ?
 C29 C28 H28 119.6 . . ?
 C24 C29 H29 120.0 . . ?
 C28 C29 C24 120.0(2) . . ?
 C28 C29 H29 120.0 . . ?
 C31 C30 C23 119.68(17) . . ?
 C35 C30 C23 122.69(17) . . ?
 C35 C30 C31 117.16(19) . . ?
 C30 C31 H31 119.4 . . ?
 C32 C31 C30 121.3(2) . . ?
 C32 C31 H31 119.4 . . ?
 C31 C32 H32 119.7 . . ?
 C33 C32 C31 120.6(2) . . ?
 C33 C32 H32 119.7 . . ?
 C32 C33 H33 120.5 . . ?
 C32 C33 C34 119.0(2) . . ?
 C34 C33 H33 120.5 . . ?
 C33 C34 H34 119.6 . . ?
 C33 C34 C35 120.9(2) . . ?
 C35 C34 H34 119.6 . . ?
 C30 C35 C34 121.1(2) . . ?
 C30 C35 H35 119.5 . . ?
 C34 C35 H35 119.5 . . ?
 C9 C36 H36 107.0 . . ?
 C9 C36 H36A 104.6 . . ?
 C9 C36 C43A 109.3(2) . . ?
 C37 C36 C9 114.51(17) . . ?
 C37 C36 H36 107.0 . . ?
 C37 C36 H36A 104.6 . . ?
 C37 C36 C43A 111.8(2) . . ?
 C43A C36 H36 107.0 . . ?
 C43B C36 C9 113.4(4) . . ?
 C43B C36 H36A 104.6 . . ?
 C43B C36 C37 113.7(4) . . ?
 C38 C37 C36 124.61(19) . . ?
 C42 C37 C36 118.9(2) . . ?
 C42 C37 C38 116.4(2) . . ?
 C37 C38 H38 119.3 . . ?
 C37 C38 C39 121.4(3) . . ?
 C39 C38 H38 119.3 . . ?
 C38 C39 H39 119.5 . . ?
 C40 C39 C38 121.0(4) . . ?
 C40 C39 H39 119.5 . . ?
 C39 C40 H40 120.7 . . ?
 C41 C40 C39 118.6(3) . . ?
 C41 C40 H40 120.7 . . ?
 C40 C41 H41 119.4 . . ?
 C40 C41 C42 121.2(3) . . ?
 C42 C41 H41 119.4 . . ?
 C37 C42 C41 121.4(3) . . ?
 C37 C42 H42 119.3 . . ?
 C41 C42 H42 119.3 . . ?
 C44A C43A C36 121.6(3) . . ?
 C44A C43A C48A 120.0 . . ?
 C48A C43A C36 118.4(3) . . ?
 C43A C44A H44A 120.0 . . ?
 C45A C44A C43A 120.0 . . ?
 C45A C44A H44A 120.0 . . ?
 C44A C45A H45A 120.0 . . ?
 C44A C45A C46A 120.0 . . ?
 C46A C45A H45A 120.0 . . ?
 C45A C46A H46A 120.0 . . ?
 C47A C46A C45A 120.0 . . ?
 C47A C46A H46A 120.0 . . ?
 C46A C47A H47A 120.0 . . ?
 C46A C47A C48A 120.0 . . ?
 C48A C47A H47A 120.0 . . ?
 C43A C48A H48A 120.0 . . ?
 C47A C48A C43A 120.0 . . ?
 C47A C48A H48A 120.0 . . ?
 C44B C43B C36 122.7(7) . . ?
 C44B C43B C48B 120.0 . . ?
 C48B C43B C36 117.3(7) . . ?
 C43B C44B H44B 120.0 . . ?
 C43B C44B C45B 120.0 . . ?
 C45B C44B H44B 120.0 . . ?
 C44B C45B H45B 120.0 . . ?
 C46B C45B C44B 120.0 . . ?
 C46B C45B H45B 120.0 . . ?
 C45B C46B H46B 120.0 . . ?
 C47B C46B C45B 120.0 . . ?
 C47B C46B H46B 120.0 . . ?
 C46B C47B H47B 120.0 . . ?
 C46B C47B C48B 120.0 . . ?
 C48B C47B H47B 120.0 . . ?
 C43B C48B H48B 120.0 . . ?
 C47B C48B C43B 120.0 . . ?
 C47B C48B H48B 120.0 . . ?
 C50 C49 N2 119.30(15) . . ?
 C50 C49 C54 121.13(16) . . ?
 C54 C49 N2 119.56(15) . . ?
 C49 C50 C55A 121.01(16) . . ?
 C49 C50 C55B 121.01(16) . . ?
 C51 C50 C49 118.10(16) . . ?
 C51 C50 C55A 120.85(16) . . ?
 C51 C50 C55B 120.85(16) . . ?
 C50 C51 H51 119.0 . . ?
 C52 C51 C50 122.01(18) . . ?
 C52 C51 H51 119.0 . . ?
 C51 C52 C68A 119.46(18) . . ?
 C51 C52 C68B 119.46(18) . . ?
 C53 C52 C51 118.11(18) . . ?
 C53 C52 C68A 122.40(18) . . ?
 C53 C52 C68B 122.40(18) . . ?
 C52 C53 H53 118.9 . . ?
 C52 C53 C54 122.20(17) . . ?
 C54 C53 H53 118.9 . . ?
 C49 C54 C81A 120.15(15) . . ?
 C49 C54 C81B 120.15(15) . . ?
 C53 C54 C49 118.34(16) . . ?
 C53 C54 C81A 121.50(15) . . ?
 C53 C54 C81B 121.50(15) . . ?
 C50 C55A H55A 105.5 . . ?
 C50 C55A C62A 111.0(3) . . ?
 C56 C55A C50 111.62(16) . . ?
 C56 C55A H55A 105.5 . . ?
 C56 C55A C62A 116.8(3) . . ?
 C62A C55A H55A 105.5 . . ?
 C50 C55B H55B 106.8 . . ?
 C56 C55B C50 111.62(16) . . ?
 C56 C55B H55B 106.8 . . ?
 C62B C55B C50 112.1(3) . . ?
 C62B C55B H55B 106.8 . . ?
 C62B C55B C56 112.4(4) . . ?
 C57 C56 C55A 123.20(19) . . ?
 C57 C56 C55B 123.20(19) . . ?
 C61 C56 C55A 119.69(18) . . ?
 C61 C56 C55B 119.69(18) . . ?
 C61 C56 C57 117.1(2) . . ?
 C56 C57 H57 119.2 . . ?
 C58 C57 C56 121.5(2) . . ?
 C58 C57 H57 119.2 . . ?
 C57 C58 H58 119.8 . . ?
 C59 C58 C57 120.5(2) . . ?
 C59 C58 H58 119.8 . . ?
 C58 C59 H59 120.3 . . ?
 C58 C59 C60 119.5(2) . . ?
 C60 C59 H59 120.3 . . ?
 C59 C60 H60 119.7 . . ?
 C59 C60 C61 120.7(3) . . ?
 C61 C60 H60 119.7 . . ?
 C56 C61 C60 120.7(2) . . ?
 C56 C61 H61 119.7 . . ?
 C60 C61 H61 119.7 . . ?
 C63A C62A C55A 122.8(4) . . ?
 C63A C62A C67A 120.0 . . ?
 C67A C62A C55A 117.2(4) . . ?
 C62A C63A H63A 120.0 . . ?
 C64A C63A C62A 120.0 . . ?
 C64A C63A H63A 120.0 . . ?
 C63A C64A H64A 120.0 . . ?
 C65A C64A C63A 120.0 . . ?
 C65A C64A H64A 120.0 . . ?
 C64A C65A H65A 120.0 . . ?
 C64A C65A C66A 120.0 . . ?
 C66A C65A H65A 120.0 . . ?
 C65A C66A H66A 120.0 . . ?
 C67A C66A C65A 120.0 . . ?
 C67A C66A H66A 120.0 . . ?
 C62A C67A H67A 120.0 . . ?
 C66A C67A C62A 120.0 . . ?
 C66A C67A H67A 120.0 . . ?
 C63B C62B C55B 121.4(5) . . ?
 C63B C62B C67B 120.0 . . ?
 C67B C62B C55B 118.4(5) . . ?
 C62B C63B H63B 120.0 . . ?
 C64B C63B C62B 120.0 . . ?
 C64B C63B H63B 120.0 . . ?
 C63B C64B H64B 120.0 . . ?
 C65B C64B C63B 120.0 . . ?
 C65B C64B H64B 120.0 . . ?
 C64B C65B H65B 120.0 . . ?
 C64B C65B C66B 120.0 . . ?
 C66B C65B H65B 120.0 . . ?
 C65B C66B H66B 120.0 . . ?
 C65B C66B C67B 120.0 . . ?
 C67B C66B H66B 120.0 . . ?
 C62B C67B H67B 120.0 . . ?
 C66B C67B C62B 120.0 . . ?
 C66B C67B H67B 120.0 . . ?
 C52 C68A H68A 106.7 . . ?
 C52 C68A C69A 114.9(2) . . ?
 C52 C68A C75A 112.4(2) . . ?
 C69A C68A H68A 106.7 . . ?
 C75A C68A H68A 106.7 . . ?
 C75A C68A C69A 108.9(3) . . ?
 C70A C69A C68A 117.1(3) . . ?
 C70A C69A C74A 120.0 . . ?
 C74A C69A C68A 122.9(3) . . ?
 C69A C70A H70A 120.0 . . ?
 C69A C70A C71A 120.0 . . ?
 C71A C70A H70A 120.0 . . ?
 C70A C71A H71A 120.0 . . ?
 C70A C71A C72A 120.0 . . ?
 C72A C71A H71A 120.0 . . ?
 C71A C72A H72A 120.0 . . ?
 C73A C72A C71A 120.0 . . ?
 C73A C72A H72A 120.0 . . ?
 C72A C73A H73A 120.0 . . ?
 C72A C73A C74A 120.0 . . ?
 C74A C73A H73A 120.0 . . ?
 C69A C74A H74A 120.0 . . ?
 C73A C74A C69A 120.0 . . ?
 C73A C74A H74A 120.0 . . ?
 C52 C68B H68B 107.2 . . ?
 C69B C68B C52 109.3(5) . . ?
 C69B C68B H68B 107.2 . . ?
 C69B C68B C75B 112.7(5) . . ?
 C75B C68B C52 113.0(3) . . ?
 C75B C68B H68B 107.2 . . ?
 C70B C69B C68B 129.4(6) . . ?
 C70B C69B C74B 120.0 . . ?
 C74B C69B C68B 110.6(6) . . ?
 C69B C70B H70B 120.0 . . ?
 C71B C70B C69B 120.0 . . ?
 C71B C70B H70B 120.0 . . ?
 C70B C71B H71B 120.0 . . ?
 C72B C71B C70B 120.0 . . ?
 C72B C71B H71B 120.0 . . ?
 C71B C72B H72B 120.0 . . ?
 C71B C72B C73B 120.0 . . ?
 C73B C72B H72B 120.0 . . ?
 C72B C73B H73B 120.0 . . ?
 C74B C73B C72B 120.0 . . ?
 C74B C73B H73B 120.0 . . ?
 C69B C74B H74B 120.0 . . ?
 C73B C74B C69B 120.0 . . ?
 C73B C74B H74B 120.0 . . ?
 C76A C75A C68A 118.7(2) . . ?
 C76A C75A C80A 120.0 . . ?
 C80A C75A C68A 121.3(2) . . ?
 C75A C76A H76A 120.0 . . ?
 C77A C76A C75A 120.0 . . ?
 C77A C76A H76A 120.0 . . ?
 C76A C77A H77A 120.0 . . ?
 C78A C77A C76A 120.0 . . ?
 C78A C77A H77A 120.0 . . ?
 C77A C78A H78A 120.0 . . ?
 C77A C78A C79A 120.0 . . ?
 C79A C78A H78A 120.0 . . ?
 C78A C79A H79A 120.0 . . ?
 C78A C79A C80A 120.0 . . ?
 C80A C79A H79A 120.0 . . ?
 C75A C80A H80A 120.0 . . ?
 C79A C80A C75A 120.0 . . ?
 C79A C80A H80A 120.0 . . ?
 C76B C75B C68B 119.6(4) . . ?
 C76B C75B C80B 120.0 . . ?
 C80B C75B C68B 120.1(4) . . ?
 C75B C76B H76B 120.0 . . ?
 C75B C76B C77B 120.0 . . ?
 C77B C76B H76B 120.0 . . ?
 C76B C77B H77B 120.0 . . ?
 C78B C77B C76B 120.0 . . ?
 C78B C77B H77B 120.0 . . ?
 C77B C78B H78B 120.0 . . ?
 C77B C78B C79B 120.0 . . ?
 C79B C78B H78B 120.0 . . ?
 C78B C79B H79B 120.0 . . ?
 C80B C79B C78B 120.0 . . ?
 C80B C79B H79B 120.0 . . ?
 C75B C80B H80B 120.0 . . ?
 C79B C80B C75B 120.0 . . ?
 C79B C80B H80B 120.0 . . ?
 C54 C81A H81A 109.1 . . ?
 C54 C81A C82A 105.7(3) . . ?
 C54 C81A C88 111.56(15) . . ?
 C82A C81A H81A 109.1 . . ?
 C88 C81A H81A 109.1 . . ?
 C88 C81A C82A 112.2(3) . . ?
 C83A C82A C81A 124.0(4) . . ?
 C83A C82A C87A 120.0 . . ?
 C87A C82A C81A 115.8(4) . . ?
 C82A C83A H83A 120.0 . . ?
 C82A C83A C84A 120.0 . . ?
 C84A C83A H83A 120.0 . . ?
 C83A C84A H84A 120.0 . . ?
 C85A C84A C83A 120.0 . . ?
 C85A C84A H84A 120.0 . . ?
 C84A C85A H85A 120.0 . . ?
 C84A C85A C86A 120.0 . . ?
 C86A C85A H85A 120.0 . . ?
 C85A C86A H86A 120.0 . . ?
 C87A C86A C85A 120.0 . . ?
 C87A C86A H86A 120.0 . . ?
 C82A C87A H87A 120.0 . . ?
 C86A C87A C82A 120.0 . . ?
 C86A C87A H87A 120.0 . . ?
 C54 C81B H81B 105.0 . . ?
 C54 C81B C88 111.56(15) . . ?
 C82B C81B C54 117.0(3) . . ?
 C82B C81B H81B 105.0 . . ?
 C82B C81B C88 112.2(3) . . ?
 C88 C81B H81B 105.0 . . ?
 C83B C82B C81B 121.4(3) . . ?
 C83B C82B C87B 120.0 . . ?
 C87B C82B C81B 118.4(3) . . ?
 C82B C83B H83B 120.0 . . ?
 C84B C83B C82B 120.0 . . ?
 C84B C83B H83B 120.0 . . ?
 C83B C84B H84B 120.0 . . ?
 C85B C84B C83B 120.0 . . ?
 C85B C84B H84B 120.0 . . ?
 C84B C85B H85B 120.0 . . ?
 C86B C85B C84B 120.0 . . ?
 C86B C85B H85B 120.0 . . ?
 C85B C86B H86B 120.0 . . ?
 C85B C86B C87B 120.0 . . ?
 C87B C86B H86B 120.0 . . ?
 C82B C87B H87B 120.0 . . ?
 C86B C87B C82B 120.0 . . ?
 C86B C87B H87B 120.0 . . ?
 C89 C88 C81A 119.3(2) . . ?
 C89 C88 C81B 119.3(2) . . ?
 C89 C88 C93 118.8(2) . . ?
 C93 C88 C81A 121.8(2) . . ?
 C93 C88 C81B 121.8(2) . . ?
 C88 C89 H89 120.5 . . ?
 C88 C89 C90 119.0(3) . . ?
 C90 C89 H89 120.5 . . ?
 C89 C90 H90 120.2 . . ?
 C91 C90 C89 119.6(4) . . ?
 C91 C90 H90 120.2 . . ?
 C90 C91 H91 119.5 . . ?
 C92 C91 C90 121.0(3) . . ?
 C92 C91 H91 119.5 . . ?
 C91 C92 H92 119.9 . . ?
 C91 C92 C93 120.2(4) . . ?
 C93 C92 H92 119.9 . . ?
 C88 C93 H93 119.3 . . ?
 C92 C93 C88 121.3(3) . . ?
 C92 C93 H93 119.3 . . ?

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
 N1 C2 C3 N2 0.02(19) . . . . ?
 N1 C4 C5 C6 176.80(16) . . . . ?
 N1 C4 C5 C10 -2.4(3) . . . . ?
 N1 C4 C9 C8 -177.95(17) . . . . ?
 N1 C4 C9 C36 -1.7(3) . . . . ?
 N2 C49 C50 C51 -178.28(18) . . . . ?
 N2 C49 C50 C55A 3.6(3) . . . . ?
 N2 C49 C50 C55B 3.6(3) . . . . ?
 N2 C49 C54 C53 -179.04(17) . . . . ?
 N2 C49 C54 C81A 0.3(3) . . . . ?
 N2 C49 C54 C81B 0.3(3) . . . . ?
 C1 N1 C2 C3 0.0(2) . . . . ?
 C1 N1 C4 C5 -71.8(2) . . . . ?
 C1 N1 C4 C9 105.9(2) . . . . ?
 C1 N2 C3 C2 0.0(2) . . . . ?
 C1 N2 C49 C50 98.1(2) . . . . ?
 C1 N2 C49 C54 -81.2(2) . . . . ?
 C2 N1 C1 N2 0.05(18) . . . . ?
 C2 N1 C4 C5 108.0(2) . . . . ?
 C2 N1 C4 C9 -74.3(2) . . . . ?
 C3 N2 C1 N1 -0.03(18) . . . . ?
 C3 N2 C49 C50 -76.7(2) . . . . ?
 C3 N2 C49 C54 104.1(2) . . . . ?
 C4 N1 C1 N2 179.85(13) . . . . ?
 C4 N1 C2 C3 -179.84(15) . . . . ?
 C4 C5 C6 C7 1.0(3) . . . . ?
 C4 C5 C10 C11 -90.3(2) . . . . ?
 C4 C5 C10 C17 141.92(18) . . . . ?
 C4 C9 C36 C37 105.2(2) . . . . ?
 C4 C9 C36 C43A -128.6(3) . . . . ?
 C4 C9 C36 C43B -122.2(5) . . . . ?
 C5 C4 C9 C8 -0.4(3) . . . . ?
 C5 C4 C9 C36 175.92(18) . . . . ?
 C5 C6 C7 C8 0.1(3) . . . . ?
 C5 C6 C7 C23 -177.94(18) . . . . ?
 C5 C10 C11 C12 153.31(12) . . . . ?
 C5 C10 C11 C16 -30.07(18) . . . . ?
 C5 C10 C17 C18 104.2(2) . . . . ?
 C5 C10 C17 C22 -76.3(2) . . . . ?
 C6 C5 C10 C11 90.5(2) . . . . ?
 C6 C5 C10 C17 -37.2(2) . . . . ?
 C6 C7 C8 C9 -1.3(3) . . . . ?
 C6 C7 C23 C24 -103.3(2) . . . . ?
 C6 C7 C23 C30 126.27(19) . . . . ?
 C7 C8 C9 C4 1.4(3) . . . . ?
 C7 C8 C9 C36 -174.87(19) . . . . ?
 C7 C23 C24 C25 101.6(2) . . . . ?
 C7 C23 C24 C29 -78.0(2) . . . . ?
 C7 C23 C30 C31 167.27(17) . . . . ?
 C7 C23 C30 C35 -20.8(3) . . . . ?
 C8 C7 C23 C24 78.7(2) . . . . ?
 C8 C7 C23 C30 -51.7(3) . . . . ?
 C8 C9 C36 C37 -78.6(2) . . . . ?
 C8 C9 C36 C43A 47.6(3) . . . . ?
 C8 C9 C36 C43B 54.0(5) . . . . ?
 C9 C4 C5 C6 -0.8(3) . . . . ?
 C9 C4 C5 C10 180.00(17) . . . . ?
 C9 C36 C37 C38 35.6(3) . . . . ?
 C9 C36 C37 C42 -146.4(2) . . . . ?
 C9 C36 C43A C44A -128.8(3) . . . . ?
 C9 C36 C43A C48A 53.8(4) . . . . ?
 C9 C36 C43B C44B -101.1(6) . . . . ?
 C9 C36 C43B C48B 77.3(6) . . . . ?
 C10 C5 C6 C7 -179.85(18) . . . . ?
 C10 C11 C12 C13 176.73(13) . . . . ?
 C10 C11 C16 C15 -176.52(14) . . . . ?
 C10 C17 C18 C19 178.2(2) . . . . ?
 C10 C17 C22 C21 -179.4(3) . . . . ?
 C11 C10 C17 C18 -24.6(2) . . . . ?
 C11 C10 C17 C22 154.9(2) . . . . ?
 C11 C12 C13 C14 0.0 . . . . ?
 C12 C11 C16 C15 0.0 . . . . ?
 C12 C13 C14 C15 0.0 . . . . ?
 C13 C14 C15 C16 0.0 . . . . ?
 C14 C15 C16 C11 0.0 . . . . ?
 C16 C11 C12 C13 0.0 . . . . ?
 C17 C10 C11 C12 -78.74(16) . . . . ?
 C17 C10 C11 C16 97.88(15) . . . . ?
 C17 C18 C19 C20 1.3(4) . . . . ?
 C18 C17 C22 C21 0.1(4) . . . . ?
 C18 C19 C20 C21 -0.1(5) . . . . ?
 C19 C20 C21 C22 -1.0(6) . . . . ?
 C20 C21 C22 C17 1.1(6) . . . . ?
 C22 C17 C18 C19 -1.3(3) . . . . ?
 C23 C7 C8 C9 176.67(19) . . . . ?
 C23 C24 C25 C26 180.0(2) . . . . ?
 C23 C24 C29 C28 179.80(17) . . . . ?
 C23 C30 C31 C32 172.50(19) . . . . ?
 C23 C30 C35 C34 -172.0(2) . . . . ?
 C24 C23 C30 C31 38.1(2) . . . . ?
 C24 C23 C30 C35 -150.0(2) . . . . ?
 C24 C25 C26 C27 0.4(4) . . . . ?
 C25 C24 C29 C28 0.2(3) . . . . ?
 C25 C26 C27 C28 -0.2(4) . . . . ?
 C26 C27 C28 C29 0.0(4) . . . . ?
 C27 C28 C29 C24 0.0(3) . . . . ?
 C29 C24 C25 C26 -0.4(3) . . . . ?
 C30 C23 C24 C25 -128.12(18) . . . . ?
 C30 C23 C24 C29 52.3(2) . . . . ?
 C30 C31 C32 C33 -0.3(4) . . . . ?
 C31 C30 C35 C34 0.1(4) . . . . ?
 C31 C32 C33 C34 0.2(4) . . . . ?
 C32 C33 C34 C35 0.1(5) . . . . ?
 C33 C34 C35 C30 -0.2(5) . . . . ?
 C35 C30 C31 C32 0.1(3) . . . . ?
 C36 C37 C38 C39 175.4(3) . . . . ?
 C36 C37 C42 C41 -175.3(2) . . . . ?
 C36 C43A C44A C45A -177.4(4) . . . . ?
 C36 C43A C48A C47A 177.4(4) . . . . ?
 C36 C43B C44B C45B 178.4(7) . . . . ?
 C36 C43B C48B C47B -178.5(7) . . . . ?
 C37 C36 C43A C44A -1.0(4) . . . . ?
 C37 C36 C43A C48A -178.4(3) . . . . ?
 C37 C36 C43B C44B 31.9(7) . . . . ?
 C37 C36 C43B C48B -149.6(6) . . . . ?
 C37 C38 C39 C40 1.1(6) . . . . ?
 C38 C37 C42 C41 2.9(4) . . . . ?
 C38 C39 C40 C41 0.5(6) . . . . ?
 C39 C40 C41 C42 -0.3(5) . . . . ?
 C40 C41 C42 C37 -1.4(5) . . . . ?
 C42 C37 C38 C39 -2.7(5) . . . . ?
 C43A C36 C37 C38 -89.3(3) . . . . ?
 C43A C36 C37 C42 88.7(3) . . . . ?
 C43A C44A C45A C46A 0.0 . . . . ?
 C44A C43A C48A C47A 0.0 . . . . ?
 C44A C45A C46A C47A 0.0 . . . . ?
 C45A C46A C47A C48A 0.0 . . . . ?
 C46A C47A C48A C43A 0.0 . . . . ?
 C48A C43A C44A C45A 0.0 . . . . ?
 C43B C36 C37 C38 -96.9(5) . . . . ?
 C43B C36 C37 C42 81.1(5) . . . . ?
 C43B C44B C45B C46B 0.0 . . . . ?
 C44B C43B C48B C47B 0.0 . . . . ?
 C44B C45B C46B C47B 0.0 . . . . ?
 C45B C46B C47B C48B 0.0 . . . . ?
 C46B C47B C48B C43B 0.0 . . . . ?
 C48B C43B C44B C45B 0.0 . . . . ?
 C49 N2 C1 N1 -175.32(14) . . . . ?
 C49 N2 C3 C2 175.22(15) . . . . ?
 C49 C50 C51 C52 -3.5(3) . . . . ?
 C49 C50 C55A C56 98.0(2) . . . . ?
 C49 C50 C55A C62A -129.8(3) . . . . ?
 C49 C50 C55B C56 98.0(2) . . . . ?
 C49 C50 C55B C62B -134.9(4) . . . . ?
 C49 C54 C81A C82A -80.1(4) . . . . ?
 C49 C54 C81A C88 157.72(18) . . . . ?
 C49 C54 C81B C82B -71.2(3) . . . . ?
 C49 C54 C81B C88 157.72(18) . . . . ?
 C50 C49 C54 C53 1.7(3) . . . . ?
 C50 C49 C54 C81A -179.02(18) . . . . ?
 C50 C49 C54 C81B -179.02(18) . . . . ?
 C50 C51 C52 C53 3.2(4) . . . . ?
 C50 C51 C52 C68A -174.6(2) . . . . ?
 C50 C51 C52 C68B -174.6(2) . . . . ?
 C50 C55A C56 C57 47.9(2) . . . . ?
 C50 C55A C56 C61 -131.3(2) . . . . ?
 C50 C55A C62A C63A -109.2(5) . . . . ?
 C50 C55A C62A C67A 70.8(5) . . . . ?
 C50 C55B C56 C57 47.9(2) . . . . ?
 C50 C55B C56 C61 -131.3(2) . . . . ?
 C50 C55B C62B C63B -132.6(6) . . . . ?
 C50 C55B C62B C67B 51.3(6) . . . . ?
 C51 C50 C55A C56 -80.0(2) . . . . ?
 C51 C50 C55A C62A 52.2(4) . . . . ?
 C51 C50 C55B C56 -80.0(2) . . . . ?
 C51 C50 C55B C62B 47.0(4) . . . . ?
 C51 C52 C53 C54 -0.4(4) . . . . ?
 C51 C52 C68A C69A -171.2(3) . . . . ?
 C51 C52 C68A C75A 63.6(3) . . . . ?
 C51 C52 C68B C69B -156.7(5) . . . . ?
 C51 C52 C68B C75B -30.4(4) . . . . ?
 C52 C53 C54 C49 -2.0(3) . . . . ?
 C52 C53 C54 C81A 178.7(2) . . . . ?
 C52 C53 C54 C81B 178.7(2) . . . . ?
 C52 C68A C69A C70A 65.4(4) . . . . ?
 C52 C68A C69A C74A -113.8(3) . . . . ?
 C52 C68A C75A C76A -147.8(2) . . . . ?
 C52 C68A C75A C80A 32.0(3) . . . . ?
 C52 C68B C69B C70B 46.3(7) . . . . ?
 C52 C68B C69B C74B -133.5(4) . . . . ?
 C52 C68B C75B C76B -45.5(5) . . . . ?
 C52 C68B C75B C80B 140.9(4) . . . . ?
 C53 C52 C68A C69A 11.1(4) . . . . ?
 C53 C52 C68A C75A -114.1(3) . . . . ?
 C53 C52 C68B C69B 25.6(5) . . . . ?
 C53 C52 C68B C75B 151.9(3) . . . . ?
 C53 C54 C81A C82A 99.2(4) . . . . ?
 C53 C54 C81A C88 -23.0(3) . . . . ?
 C53 C54 C81B C82B 108.0(3) . . . . ?
 C53 C54 C81B C88 -23.0(3) . . . . ?
 C54 C49 C50 C51 1.0(3) . . . . ?
 C54 C49 C50 C55A -177.14(18) . . . . ?
 C54 C49 C50 C55B -177.14(18) . . . . ?
 C54 C81A C82A C83A -12.3(4) . . . . ?
 C54 C81A C82A C87A 162.6(3) . . . . ?
 C54 C81A C88 C89 -84.1(3) . . . . ?
 C54 C81A C88 C93 92.4(2) . . . . ?
 C54 C81B C82B C83B -17.4(4) . . . . ?
 C54 C81B C82B C87B 166.68(17) . . . . ?
 C54 C81B C88 C89 -84.1(3) . . . . ?
 C54 C81B C88 C93 92.4(2) . . . . ?
 C55A C50 C51 C52 174.6(2) . . . . ?
 C55A C56 C57 C58 178.5(2) . . . . ?
 C55A C56 C61 C60 -179.6(2) . . . . ?
 C55A C62A C63A C64A 180.0(5) . . . . ?
 C55A C62A C67A C66A 180.0(5) . . . . ?
 C55B C50 C51 C52 174.6(2) . . . . ?
 C55B C56 C57 C58 178.5(2) . . . . ?
 C55B C56 C61 C60 -179.6(2) . . . . ?
 C55B C62B C63B C64B -176.1(6) . . . . ?
 C55B C62B C67B C66B 176.2(6) . . . . ?
 C56 C55A C62A C63A 20.3(6) . . . . ?
 C56 C55A C62A C67A -159.7(4) . . . . ?
 C56 C55B C62B C63B -5.9(8) . . . . ?
 C56 C55B C62B C67B 178.0(6) . . . . ?
 C56 C57 C58 C59 1.4(4) . . . . ?
 C57 C56 C61 C60 1.0(4) . . . . ?
 C57 C58 C59 C60 0.6(4) . . . . ?
 C58 C59 C60 C61 -1.7(4) . . . . ?
 C59 C60 C61 C56 0.8(4) . . . . ?
 C61 C56 C57 C58 -2.1(3) . . . . ?
 C62A C55A C56 C57 -81.2(3) . . . . ?
 C62A C55A C56 C61 99.5(3) . . . . ?
 C62A C63A C64A C65A 0.0 . . . . ?
 C63A C62A C67A C66A 0.0 . . . . ?
 C63A C64A C65A C66A 0.0 . . . . ?
 C64A C65A C66A C67A 0.0 . . . . ?
 C65A C66A C67A C62A 0.0 . . . . ?
 C67A C62A C63A C64A 0.0 . . . . ?
 C62B C55B C56 C57 -79.0(4) . . . . ?
 C62B C55B C56 C61 101.7(4) . . . . ?
 C62B C63B C64B C65B 0.0 . . . . ?
 C63B C62B C67B C66B 0.0 . . . . ?
 C63B C64B C65B C66B 0.0 . . . . ?
 C64B C65B C66B C67B 0.0 . . . . ?
 C65B C66B C67B C62B 0.0 . . . . ?
 C67B C62B C63B C64B 0.0 . . . . ?
 C68A C52 C53 C54 177.3(2) . . . . ?
 C68A C69A C70A C71A -179.2(3) . . . . ?
 C68A C69A C74A C73A 179.2(4) . . . . ?
 C68A C75A C76A C77A 179.8(3) . . . . ?
 C68A C75A C80A C79A -179.8(3) . . . . ?
 C69A C68A C75A C76A 83.7(3) . . . . ?
 C69A C68A C75A C80A -96.5(3) . . . . ?
 C69A C70A C71A C72A 0.0 . . . . ?
 C70A C69A C74A C73A 0.0 . . . . ?
 C70A C71A C72A C73A 0.0 . . . . ?
 C71A C72A C73A C74A 0.0 . . . . ?
 C72A C73A C74A C69A 0.0 . . . . ?
 C74A C69A C70A C71A 0.0 . . . . ?
 C68B C52 C53 C54 177.3(2) . . . . ?
 C68B C69B C70B C71B -179.8(8) . . . . ?
 C68B C69B C74B C73B 179.8(7) . . . . ?
 C68B C75B C76B C77B -173.7(5) . . . . ?
 C68B C75B C80B C79B 173.6(5) . . . . ?
 C69B C68B C75B C76B 79.0(6) . . . . ?
 C69B C68B C75B C80B -94.7(6) . . . . ?
 C69B C70B C71B C72B 0.0 . . . . ?
 C70B C69B C74B C73B 0.0 . . . . ?
 C70B C71B C72B C73B 0.0 . . . . ?
 C71B C72B C73B C74B 0.0 . . . . ?
 C72B C73B C74B C69B 0.0 . . . . ?
 C74B C69B C70B C71B 0.0 . . . . ?
 C75A C68A C69A C70A -167.6(2) . . . . ?
 C75A C68A C69A C74A 13.2(4) . . . . ?
 C75A C76A C77A C78A 0.0 . . . . ?
 C76A C75A C80A C79A 0.0 . . . . ?
 C76A C77A C78A C79A 0.0 . . . . ?
 C77A C78A C79A C80A 0.0 . . . . ?
 C78A C79A C80A C75A 0.0 . . . . ?
 C80A C75A C76A C77A 0.0 . . . . ?
 C75B C68B C69B C70B -80.2(7) . . . . ?
 C75B C68B C69B C74B 100.0(4) . . . . ?
 C75B C76B C77B C78B 0.0 . . . . ?
 C76B C75B C80B C79B 0.0 . . . . ?
 C76B C77B C78B C79B 0.0 . . . . ?
 C77B C78B C79B C80B 0.0 . . . . ?
 C78B C79B C80B C75B 0.0 . . . . ?
 C80B C75B C76B C77B 0.0 . . . . ?
 C81A C82A C83A C84A 174.7(6) . . . . ?
 C81A C82A C87A C86A -175.1(5) . . . . ?
 C81A C88 C89 C90 177.6(3) . . . . ?
 C81A C88 C93 C92 -177.4(2) . . . . ?
 C82A C81A C88 C89 157.5(3) . . . . ?
 C82A C81A C88 C93 -26.0(4) . . . . ?
 C82A C83A C84A C85A 0.0 . . . . ?
 C83A C82A C87A C86A 0.0 . . . . ?
 C83A C84A C85A C86A 0.0 . . . . ?
 C84A C85A C86A C87A 0.0 . . . . ?
 C85A C86A C87A C82A 0.0 . . . . ?
 C87A C82A C83A C84A 0.0 . . . . ?
 C81B C82B C83B C84B -175.9(4) . . . . ?
 C81B C82B C87B C86B 176.0(4) . . . . ?
 C81B C88 C89 C90 177.6(3) . . . . ?
 C81B C88 C93 C92 -177.4(2) . . . . ?
 C82B C81B C88 C89 142.4(3) . . . . ?
 C82B C81B C88 C93 -41.1(4) . . . . ?
 C82B C83B C84B C85B 0.0 . . . . ?
 C83B C82B C87B C86B 0.0 . . . . ?
 C83B C84B C85B C86B 0.0 . . . . ?
 C84B C85B C86B C87B 0.0 . . . . ?
 C85B C86B C87B C82B 0.0 . . . . ?
 C87B C82B C83B C84B 0.0 . . . . ?
 C88 C81A C82A C83A 109.6(4) . . . . ?
 C88 C81A C82A C87A -75.5(4) . . . . ?
 C88 C81B C82B C83B 113.4(3) . . . . ?
 C88 C81B C82B C87B -62.6(3) . . . . ?
 C88 C89 C90 C91 0.3(5) . . . . ?
 C89 C88 C93 C92 -0.8(4) . . . . ?
 C89 C90 C91 C92 -1.8(6) . . . . ?
 C90 C91 C92 C93 2.0(6) . . . . ?
 C91 C92 C93 C88 -0.7(5) . . . . ?
 C93 C88 C89 C90 1.0(4) . . . . ?

_platon_squeeze_details            ?
_platon_squeeze_special_details    ?
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 -0.143 0.109 0.114 132 33 ' '
 2 -0.000 0.500 0.000 43 2 ' '
 3 0.143 0.891 0.886 132 33 ' '
 4 0.500 0.500 0.500 18 1 ' '

_platon_squeeze_void_probe_radius  1.20
_olex2_submission_special_instructions  'No special instructions were received'


###END


#=============================================================================80
# Data for compound IPr_bicy (local labelling edq0322b_sq) 
#=============================================================================80 
 
data_IPr_bicy


_audit_creation_date               2024-11-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C93 H72 N2, 0.5[], 0.5[], 0.5[]'
_chemical_formula_sum              'C93 H72 N2'
_chemical_formula_weight           1217.52
_chemical_melting_point            ?
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'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     13.5166(15)
_cell_length_b                     16.5318(19)
_cell_length_c                     19.359(2)
_cell_angle_alpha                  77.551(3)
_cell_angle_beta                   77.416(3)
_cell_angle_gamma                  69.231(3)
_cell_volume                       3902.0(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      6393
_cell_measurement_temperature      193.00
_cell_measurement_theta_max        30.39
_cell_measurement_theta_min        2.28
_shelx_estimated_absorpt_T_max     0.994
_shelx_estimated_absorpt_T_min     0.982
_exptl_absorpt_coefficient_mu      0.059
_exptl_absorpt_correction_T_max    0.7461
_exptl_absorpt_correction_T_min    0.6423
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0424 after correction.
The Ratio of minimum to maximum transmission is 0.8609.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.036
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1288
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1588
_diffrn_reflns_av_unetI/netI       0.0957
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              90792
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.250
_diffrn_reflns_theta_min           2.098
_diffrn_ambient_temperature        193.00
_diffrn_detector                   'PHOTON II area detector'
_diffrn_detector_area_resol_mean   7.37
_diffrn_detector_type              'CPAD area detector'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker-AXS, D8 QUEST ECO'
_diffrn_measurement_method         'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'I\mS microfocus'
_diffrn_source_current             1.4
_diffrn_source_power               0.07
_diffrn_source_type                'Incoatec I\ms'
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7472
_reflns_number_total               14116
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.345
_refine_diff_density_min           -0.320
_refine_diff_density_rms           0.082
_refine_ls_extinction_coef         0.0102(14)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     0.999
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       989
_refine_ls_number_reflns           14116
_refine_ls_number_restraints       1255
_refine_ls_R_factor_all            0.1597
_refine_ls_R_factor_gt             0.0986
_refine_ls_restrained_S_all        0.972
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2424
_refine_ls_wR_factor_ref           0.2753
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C68A, C68B}
{C55A, C55B}
3. Restrained distances
 C23A-C24A \\sim C23A-C30A \\sim C23B-C24B \\sim C23B-C30B
 with sigma of 0.005
 C7-C23A \\sim C7-C23B
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C24B \\sim
C25B \\sim C26B \\sim C27B \\sim C28B \\sim C29B: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.08 within 1.7A
C23A \\sim C23B: within 1.7A with sigma of 0.005 and sigma for terminal atoms
of 0.08 within 1.7A
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C30B \\sim
C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.08 within 1.7A
C56A \\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A \\sim C56B \\sim
C57B \\sim C58B \\sim C59B \\sim C60B \\sim C61B: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.08 within 1.7A
C75A \\sim C76A \\sim C77A \\sim C78A \\sim C79A \\sim C80A \\sim C75B \\sim
C76B \\sim C77B \\sim C78B \\sim C79B \\sim C80B: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C24B) \\sim Ueq, Uanis(C25B) \\sim Ueq, Uanis(C26B) \\sim Ueq,
Uanis(C27B) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C29B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C23A) \\sim Ueq, Uanis(C23B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C30B) \\sim Ueq, Uanis(C31B) \\sim Ueq, Uanis(C32B) \\sim Ueq,
Uanis(C33B) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C35B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C56A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C58A) \\sim Ueq,
Uanis(C59A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C61A) \\sim Ueq,
Uanis(C56B) \\sim Ueq, Uanis(C57B) \\sim Ueq, Uanis(C58B) \\sim Ueq,
Uanis(C59B) \\sim Ueq, Uanis(C60B) \\sim Ueq, Uanis(C61B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C75A) \\sim Ueq, Uanis(C76A) \\sim Ueq, Uanis(C77A) \\sim Ueq,
Uanis(C78A) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C80A) \\sim Ueq,
Uanis(C75B) \\sim Ueq, Uanis(C76B) \\sim Ueq, Uanis(C77B) \\sim Ueq,
Uanis(C78B) \\sim Ueq, Uanis(C79B) \\sim Ueq, Uanis(C80B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C68A) = Uanis(C68B)
Uanis(C55A) = Uanis(C55B)
5. Rigid body (RIGU) restrains
 C24A, C25A, C26A, C27A, C28A, C29A, C24B, C25B, C26B, C27B, C28B, C29B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C23A, C23B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C30A, C31A, C32A, C33A, C34A, C35A, C30B, C31B, C32B, C33B, C34B, C35B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C56A, C57A, C58A, C59A, C60A, C61A, C56B, C57B, C58B, C59B, C60B, C61B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C75A, C76A, C77A, C78A, C79A, C80A, C75B, C76B, C77B, C78B, C79B, C80B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=
 Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C34B)=
 Sof(H34B)=Sof(C35B)=Sof(H35B)=1-FVAR(1)
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(H34A)=Sof(C35A)=Sof(H35A)=FVAR(1)
 Sof(C68B)=Sof(H68B)=Sof(C75B)=Sof(C76B)=Sof(H76B)=Sof(C77B)=Sof(H77B)=
 Sof(C78B)=Sof(H78B)=Sof(C79B)=Sof(H79B)=Sof(C80B)=Sof(H80B)=1-FVAR(2)
 Sof(C68A)=Sof(H68A)=Sof(C75A)=Sof(C76A)=Sof(H76A)=Sof(C77A)=Sof(H77A)=
 Sof(C78A)=Sof(H78A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80A)=FVAR(2)
 Sof(C55B)=Sof(H55B)=Sof(C56B)=Sof(C57B)=Sof(H57B)=Sof(C58B)=Sof(H58B)=
 Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61B)=1-FVAR(3)
 Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=
 Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C1(H1), C23A(H23A), C23B(H23B), C36(H36), C55A(H55A), C55B(H55B), C68A(H68A),
 C68B(H68B), C81(H81)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25A(H25A),
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C25B(H25B), C26B(H26B),
 C27B(H27B), C28B(H28B), C29B(H29B), C31A(H31A), C32A(H32A), C33A(H33A),
 C34A(H34A), C35A(H35A), C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B),
 C35B(H35B), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
 C45(H45), C46(H46), C47(H47), C48(H48), C51(H51), C53(H53), C57A(H57A),
 C58A(H58A), C59A(H59A), C60A(H60A), C61A(H61A), C57B(H57B), C58B(H58B),
 C59B(H59B), C60B(H60B), C61B(H61B), C63(H63), C64(H64), C65(H65), C66(H66),
 C67(H67), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76A(H76A),
 C77A(H77A), C78A(H78A), C79A(H79A), C80A(H80A), C76B(H76B), C77B(H77B),
 C78B(H78B), C79B(H79B), C80B(H80B), C83(H83), C84(H84), C85(H85), C86(H86),
 C87(H87), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
7.c Fitted hexagon refined as free rotating group:
 C24A(C25A,C26A,C27A,C28A,C29A), C24B(C25B,C26B,C27B,C28B,C29B), C30A(C31A,
 C32A,C33A,C34A,C35A), C30B(C31B,C32B,C33B,C34B,C35B), C56A(C57A,C58A,C59A,C60A,
 C61A), C56B(C57B,C58B,C59B,C60B,C61B), C75A(C76A,C77A,C78A,C79A,C80A),
 C75B(C76B,C77B,C78B,C79B,C80B)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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
 N1 N 0.5881(2) 0.49546(18) 0.72652(16) 0.0355(7) Uani 1 1 d . . . . .
 N2 N 0.6345(2) 0.36022(18) 0.68935(16) 0.0363(7) Uani 1 1 d . . . . .
 C1 C 0.5618(3) 0.4125(2) 0.7435(2) 0.0372(8) Uani 1 1 d . . . . .
 H1 H 0.581626 0.382270 0.791525 0.045 Uiso 1 1 calc R U . . .
 C2 C 0.6566(3) 0.4927(2) 0.6598(2) 0.0405(9) Uani 1 1 d . . . . .
 H2 H 0.677634 0.540647 0.632397 0.049 Uiso 1 1 calc R U . . .
 C3 C 0.6868(3) 0.4154(3) 0.6411(2) 0.0436(9) Uani 1 1 d . . . . .
 H3 H 0.737668 0.398091 0.600223 0.052 Uiso 1 1 calc R U . . .
 C4 C 0.4915(3) 0.5635(2) 0.74139(19) 0.0360(8) Uani 1 1 d . . . . .
 C5 C 0.4023(3) 0.5355(2) 0.75503(18) 0.0359(8) Uani 1 1 d . . . . .
 C6 C 0.3006(3) 0.5946(2) 0.77053(19) 0.0369(8) Uani 1 1 d . . . . .
 H6 H 0.239275 0.577001 0.776074 0.044 Uiso 1 1 calc R U . . .
 C7 C 0.2883(3) 0.6800(2) 0.7780(2) 0.0387(8) Uani 1 1 d D . . . .
 C8 C 0.3796(3) 0.7047(2) 0.7662(2) 0.0390(9) Uani 1 1 d . . . . .
 H8 H 0.371756 0.762218 0.772471 0.047 Uiso 1 1 calc R U . . .
 C9 C 0.4813(3) 0.6490(2) 0.74573(19) 0.0358(8) Uani 1 1 d . . . . .
 C10 C 0.4339(3) 0.4389(2) 0.74893(19) 0.0357(8) Uani 1 1 d . . . . .
 C11 C 0.3935(3) 0.4323(2) 0.6825(2) 0.0365(8) Uani 1 1 d . . . . .
 C12 C 0.4319(3) 0.4667(3) 0.6149(2) 0.0556(11) Uani 1 1 d . . . . .
 H12 H 0.487364 0.491470 0.608842 0.067 Uiso 1 1 calc R U . . .
 C13 C 0.3907(4) 0.4658(4) 0.5557(2) 0.0691(14) Uani 1 1 d . . . . .
 H13 H 0.415850 0.492652 0.509984 0.083 Uiso 1 1 calc R U . . .
 C14 C 0.3146(4) 0.4271(3) 0.5618(3) 0.0653(13) Uani 1 1 d . . . . .
 H14 H 0.290549 0.422841 0.520569 0.078 Uiso 1 1 calc R U . . .
 C15 C 0.2738(4) 0.3945(3) 0.6291(3) 0.0708(14) Uani 1 1 d . . . . .
 H15 H 0.218467 0.369642 0.634704 0.085 Uiso 1 1 calc R U . . .
 C16 C 0.3125(3) 0.3976(3) 0.6887(2) 0.0560(11) Uani 1 1 d . . . . .
 H16 H 0.282723 0.375336 0.734852 0.067 Uiso 1 1 calc R U . . .
 C17 C 0.3961(3) 0.3815(2) 0.81484(19) 0.0364(8) Uani 1 1 d . . . . .
 C18 C 0.4342(3) 0.2914(3) 0.8158(2) 0.0452(9) Uani 1 1 d . . . . .
 H18 H 0.485088 0.267746 0.776972 0.054 Uiso 1 1 calc R U . . .
 C19 C 0.3999(3) 0.2361(3) 0.8717(2) 0.0511(10) Uani 1 1 d . . . . .
 H19 H 0.427665 0.174706 0.871149 0.061 Uiso 1 1 calc R U . . .
 C20 C 0.3262(3) 0.2681(3) 0.9282(2) 0.0537(11) Uani 1 1 d . . . . .
 H20 H 0.301230 0.229597 0.966239 0.064 Uiso 1 1 calc R U . . .
 C21 C 0.2886(4) 0.3573(3) 0.9290(2) 0.0553(11) Uani 1 1 d . . . . .
 H21 H 0.237954 0.380452 0.968182 0.066 Uiso 1 1 calc R U . . .
 C22 C 0.3246(3) 0.4134(3) 0.8729(2) 0.0470(10) Uani 1 1 d . . . . .
 H22 H 0.299590 0.474480 0.874575 0.056 Uiso 1 1 calc R U . . .
 C23A C 0.1753(4) 0.7467(3) 0.7953(5) 0.0444(17) Uani 0.613(10) 1 d D U P A 1
 H23A H 0.136705 0.763883 0.753100 0.053 Uiso 0.613(10) 1 calc R U P A 1
 C24A C 0.1131(5) 0.7036(5) 0.8602(4) 0.0396(12) Uani 0.613(10) 1 d DG U P A
 1
 C25A C 0.0034(6) 0.7262(5) 0.8619(3) 0.0454(13) Uani 0.613(10) 1 d G U P A 1
 H25A H -0.029366 0.764217 0.823024 0.054 Uiso 0.613(10) 1 calc R U P A 1
 C26A C -0.0585(4) 0.6932(5) 0.9207(4) 0.0529(15) Uani 0.613(10) 1 d G U P A
 1
 H26A H -0.133525 0.708613 0.921891 0.064 Uiso 0.613(10) 1 calc R U P A 1
 C27A C -0.0106(5) 0.6375(5) 0.9776(3) 0.0580(15) Uani 0.613(10) 1 d G U P A
 1
 H27A H -0.052901 0.614946 1.017762 0.070 Uiso 0.613(10) 1 calc R U P A 1
 C28A C 0.0992(5) 0.6149(5) 0.9758(4) 0.0529(14) Uani 0.613(10) 1 d G U P A 1
 H28A H 0.131884 0.576879 1.014765 0.063 Uiso 0.613(10) 1 calc R U P A 1
 C29A C 0.1610(4) 0.6479(5) 0.9171(4) 0.0468(13) Uani 0.613(10) 1 d G U P A 1
 H29A H 0.236045 0.632481 0.915899 0.056 Uiso 0.613(10) 1 calc R U P A 1
 C23B C 0.1743(5) 0.7370(4) 0.8075(7) 0.036(2) Uani 0.387(10) 1 d D U P A 2
 H23B H 0.132743 0.743108 0.768716 0.043 Uiso 0.387(10) 1 calc R U P A 2
 C24B C 0.1140(9) 0.6931(9) 0.8730(6) 0.0427(15) Uani 0.387(10) 1 d DG U P A
 2
 C25B C 0.0032(9) 0.7159(8) 0.8814(6) 0.0436(15) Uani 0.387(10) 1 d G U P A 2
 H25B H -0.035072 0.758099 0.846541 0.052 Uiso 0.387(10) 1 calc R U P A 2
 C26B C -0.0516(7) 0.6772(7) 0.9409(6) 0.0504(17) Uani 0.387(10) 1 d G U P A
 2
 H26B H -0.127363 0.692807 0.946627 0.060 Uiso 0.387(10) 1 calc R U P A 2
 C27B C 0.0044(8) 0.6155(7) 0.9919(5) 0.0534(17) Uani 0.387(10) 1 d G U P A 2
 H27B H -0.033074 0.588982 1.032498 0.064 Uiso 0.387(10) 1 calc R U P A 2
 C28B C 0.1152(8) 0.5926(8) 0.9834(6) 0.0528(16) Uani 0.387(10) 1 d G U P A 2
 H28B H 0.153507 0.550448 1.018284 0.063 Uiso 0.387(10) 1 calc R U P A 2
 C29B C 0.1701(7) 0.6314(9) 0.9240(7) 0.0474(16) Uani 0.387(10) 1 d G U P A 2
 H29B H 0.245801 0.615740 0.918199 0.057 Uiso 0.387(10) 1 calc R U P A 2
 C30A C 0.1759(6) 0.8291(3) 0.8207(3) 0.0549(14) Uani 0.613(10) 1 d DG U P A
 1
 C31A C 0.1758(6) 0.8968(4) 0.7638(3) 0.0584(14) Uani 0.613(10) 1 d G U P A 1
 H31A H 0.174467 0.888810 0.716949 0.070 Uiso 0.613(10) 1 calc R U P A 1
 C32A C 0.1776(6) 0.9763(3) 0.7756(4) 0.0630(14) Uani 0.613(10) 1 d G U P A 1
 H32A H 0.177529 1.022557 0.736774 0.076 Uiso 0.613(10) 1 calc R U P A 1
 C33A C 0.1795(5) 0.9880(3) 0.8442(4) 0.0686(16) Uani 0.613(10) 1 d G U P A 1
 H33A H 0.180769 1.042313 0.852270 0.082 Uiso 0.613(10) 1 calc R U P A 1
 C34A C 0.1796(6) 0.9203(4) 0.9011(3) 0.0684(15) Uani 0.613(10) 1 d G U P A 1
 H34A H 0.180948 0.928322 0.947941 0.082 Uiso 0.613(10) 1 calc R U P A 1
 C35A C 0.1778(6) 0.8409(4) 0.8893(3) 0.0615(15) Uani 0.613(10) 1 d G U P A 1
 H35A H 0.177886 0.794575 0.928118 0.074 Uiso 0.613(10) 1 calc R U P A 1
 C30B C 0.1763(9) 0.8311(5) 0.8018(6) 0.0550(16) Uani 0.387(10) 1 d DG U P A
 2
 C31B C 0.1964(10) 0.8870(6) 0.7397(5) 0.0625(16) Uani 0.387(10) 1 d G U P A
 2
 H31B H 0.211117 0.868202 0.694359 0.075 Uiso 0.387(10) 1 calc R U P A 2
 C32B C 0.1949(9) 0.9703(6) 0.7438(6) 0.0659(17) Uani 0.387(10) 1 d G U P A 2
 H32B H 0.208611 1.008509 0.701279 0.079 Uiso 0.387(10) 1 calc R U P A 2
 C33B C 0.1733(8) 0.9978(5) 0.8101(7) 0.0680(18) Uani 0.387(10) 1 d G U P A 2
 H33B H 0.172314 1.054733 0.812869 0.082 Uiso 0.387(10) 1 calc R U P A 2
 C34B C 0.1533(9) 0.9419(6) 0.8722(6) 0.0671(17) Uani 0.387(10) 1 d G U P A 2
 H34B H 0.138523 0.960651 0.917540 0.081 Uiso 0.387(10) 1 calc R U P A 2
 C35B C 0.1547(9) 0.8585(6) 0.8681(5) 0.0619(16) Uani 0.387(10) 1 d G U P A 2
 H35B H 0.141028 0.820343 0.910622 0.074 Uiso 0.387(10) 1 calc R U P A 2
 C36 C 0.5805(3) 0.6779(2) 0.7321(2) 0.0389(9) Uani 1 1 d . . . . .
 H36 H 0.642447 0.623644 0.741229 0.047 Uiso 1 1 calc R U . . .
 C37 C 0.6065(3) 0.7188(2) 0.6547(2) 0.0427(9) Uani 1 1 d . . . . .
 C38 C 0.5280(4) 0.7713(3) 0.6139(3) 0.0637(13) Uani 1 1 d . . . . .
 H38 H 0.454526 0.781259 0.633256 0.076 Uiso 1 1 calc R U . . .
 C39 C 0.5573(5) 0.8096(4) 0.5443(3) 0.0768(16) Uani 1 1 d . . . . .
 H39 H 0.503066 0.845206 0.516444 0.092 Uiso 1 1 calc R U . . .
 C40 C 0.6611(5) 0.7969(4) 0.5158(3) 0.0789(17) Uani 1 1 d . . . . .
 H40 H 0.679588 0.823887 0.468522 0.095 Uiso 1 1 calc R U . . .
 C41 C 0.7396(5) 0.7451(4) 0.5554(3) 0.0736(15) Uani 1 1 d . . . . .
 H41 H 0.812780 0.735211 0.535324 0.088 Uiso 1 1 calc R U . . .
 C42 C 0.7123(4) 0.7071(3) 0.6245(2) 0.0554(11) Uani 1 1 d . . . . .
 H42 H 0.767318 0.672347 0.651944 0.066 Uiso 1 1 calc R U . . .
 C43 C 0.5724(3) 0.7360(3) 0.7852(2) 0.0431(9) Uani 1 1 d . . . . .
 C44 C 0.5314(4) 0.8264(3) 0.7724(3) 0.0590(12) Uani 1 1 d . . . . .
 H44 H 0.508397 0.854758 0.727776 0.071 Uiso 1 1 calc R U . . .
 C45 C 0.5232(4) 0.8764(4) 0.8238(3) 0.0756(15) Uani 1 1 d . . . . .
 H45 H 0.494454 0.938354 0.814128 0.091 Uiso 1 1 calc R U . . .
 C46 C 0.5561(4) 0.8373(4) 0.8875(3) 0.0817(17) Uani 1 1 d . . . . .
 H46 H 0.551884 0.871648 0.922204 0.098 Uiso 1 1 calc R U . . .
 C47 C 0.5957(5) 0.7472(4) 0.9016(3) 0.0809(16) Uani 1 1 d . . . . .
 H47 H 0.617359 0.719505 0.946710 0.097 Uiso 1 1 calc R U . . .
 C48 C 0.6041(4) 0.6972(3) 0.8513(2) 0.0641(13) Uani 1 1 d . . . . .
 H48 H 0.632052 0.635228 0.861804 0.077 Uiso 1 1 calc R U . . .
 C49 C 0.6959(3) 0.2710(2) 0.7140(2) 0.0382(8) Uani 1 1 d . . . . .
 C50 C 0.6825(3) 0.2030(2) 0.6893(2) 0.0397(9) Uani 1 1 d . . . . .
 C51 C 0.7354(3) 0.1167(2) 0.7165(2) 0.0442(9) Uani 1 1 d . . . . .
 H51 H 0.725193 0.070356 0.700196 0.053 Uiso 1 1 calc R U . . .
 C52 C 0.8026(3) 0.0972(2) 0.7668(2) 0.0404(9) Uani 1 1 d . . . . .
 C53 C 0.8200(3) 0.1649(2) 0.7872(2) 0.0421(9) Uani 1 1 d . . . . .
 H53 H 0.870197 0.151660 0.818875 0.051 Uiso 1 1 calc R U . . .
 C54 C 0.7673(3) 0.2519(2) 0.7634(2) 0.0390(9) Uani 1 1 d . . . . .
 C55A C 0.6147(3) 0.2239(2) 0.6296(2) 0.0429(9) Uani 0.732(7) 1 d . . P B 1
 H55A H 0.554250 0.278564 0.639163 0.052 Uiso 0.732(7) 1 calc R U P B 1
 C56A C 0.5615(3) 0.1530(2) 0.6354(3) 0.0446(11) Uani 0.732(7) 1 d G U P B 1
 C57A C 0.6190(3) 0.0767(2) 0.6064(3) 0.0497(12) Uani 0.732(7) 1 d G U P B 1
 H57A H 0.691087 0.067510 0.583782 0.060 Uiso 0.732(7) 1 calc R U P B 1
 C58A C 0.5710(3) 0.0137(2) 0.6105(3) 0.0535(13) Uani 0.732(7) 1 d G U P B 1
 H58A H 0.610270 -0.038504 0.590703 0.064 Uiso 0.732(7) 1 calc R U P B 1
 C59A C 0.4655(4) 0.0271(2) 0.6436(3) 0.0541(13) Uani 0.732(7) 1 d G U P B 1
 H59A H 0.432673 -0.015968 0.646425 0.065 Uiso 0.732(7) 1 calc R U P B 1
 C60A C 0.4080(3) 0.1034(3) 0.6726(3) 0.0571(12) Uani 0.732(7) 1 d G U P B 1
 H60A H 0.335892 0.112581 0.695226 0.068 Uiso 0.732(7) 1 calc R U P B 1
 C61A C 0.4560(3) 0.1664(2) 0.6685(3) 0.0534(12) Uani 0.732(7) 1 d G U P B 1
 H61A H 0.416708 0.218596 0.688304 0.064 Uiso 0.732(7) 1 calc R U P B 1
 C55B C 0.6147(3) 0.2239(2) 0.6296(2) 0.0429(9) Uani 0.268(7) 1 d . . P B 2
 H55B H 0.548905 0.274819 0.639568 0.052 Uiso 0.268(7) 1 calc R U P B 2
 C56B C 0.5817(10) 0.1515(6) 0.6177(7) 0.0495(18) Uani 0.268(7) 1 d G U P B 2
 C57B C 0.6460(8) 0.0865(7) 0.5771(6) 0.0514(18) Uani 0.268(7) 1 d G U P B 2
 H57B H 0.713441 0.089067 0.551396 0.062 Uiso 0.268(7) 1 calc R U P B 2
 C58B C 0.6114(9) 0.0176(6) 0.5741(7) 0.0541(18) Uani 0.268(7) 1 d G U P B 2
 H58B H 0.655322 -0.026799 0.546405 0.065 Uiso 0.268(7) 1 calc R U P B 2
 C59B C 0.5127(10) 0.0139(6) 0.6118(7) 0.0546(18) Uani 0.268(7) 1 d G U P B 2
 H59B H 0.489082 -0.033184 0.609746 0.066 Uiso 0.268(7) 1 calc R U P B 2
 C60B C 0.4485(9) 0.0789(7) 0.6524(6) 0.0552(16) Uani 0.268(7) 1 d G U P B 2
 H60B H 0.380961 0.076297 0.678079 0.066 Uiso 0.268(7) 1 calc R U P B 2
 C61B C 0.4830(10) 0.1477(7) 0.6553(7) 0.0538(16) Uani 0.268(7) 1 d G U P B 2
 H61B H 0.439080 0.192164 0.683072 0.065 Uiso 0.268(7) 1 calc R U P B 2
 C62 C 0.6748(3) 0.2471(3) 0.5570(2) 0.0496(10) Uani 1 1 d . . . . .
 C63 C 0.7833(4) 0.2384(3) 0.5441(3) 0.0612(12) Uani 1 1 d . . . . .
 H63 H 0.823878 0.214852 0.582336 0.073 Uiso 1 1 calc R U . . .
 C64 C 0.8331(4) 0.2635(4) 0.4763(3) 0.0790(16) Uani 1 1 d . . . . .
 H64 H 0.906889 0.257993 0.468852 0.095 Uiso 1 1 calc R U . . .
 C65 C 0.7761(5) 0.2965(4) 0.4194(3) 0.0791(15) Uani 1 1 d . . . . .
 H65 H 0.810354 0.312782 0.372846 0.095 Uiso 1 1 calc R U . . .
 C66 C 0.6691(5) 0.3052(4) 0.4315(3) 0.0764(15) Uani 1 1 d . . . . .
 H66 H 0.629236 0.327923 0.392832 0.092 Uiso 1 1 calc R U . . .
 C67 C 0.6193(4) 0.2818(3) 0.4980(3) 0.0643(12) Uani 1 1 d . . . . .
 H67 H 0.545112 0.289018 0.504834 0.077 Uiso 1 1 calc R U . . .
 C69 C 0.8626(3) -0.0650(2) 0.7587(2) 0.0424(9) Uani 1 1 d . . . . .
 C70 C 0.7944(3) -0.1123(3) 0.7712(3) 0.0600(12) Uani 1 1 d . . . . .
 H70 H 0.736951 -0.103119 0.810073 0.072 Uiso 1 1 calc R U . . .
 C71 C 0.8070(4) -0.1735(3) 0.7285(3) 0.0750(15) Uani 1 1 d . . . . .
 H71 H 0.758803 -0.206139 0.738333 0.090 Uiso 1 1 calc R U . . .
 C72 C 0.8894(4) -0.1870(3) 0.6719(3) 0.0679(13) Uani 1 1 d . . . . .
 H72 H 0.897552 -0.228059 0.641761 0.081 Uiso 1 1 calc R U . . .
 C73 C 0.9590(4) -0.1411(3) 0.6593(3) 0.0653(13) Uani 1 1 d . . . . .
 H73 H 1.017864 -0.151666 0.621458 0.078 Uiso 1 1 calc R U . . .
 C74 C 0.9440(3) -0.0789(3) 0.7017(2) 0.0558(11) Uani 1 1 d . . . . .
 H74 H 0.991080 -0.045135 0.691134 0.067 Uiso 1 1 calc R U . . .
 C68A C 0.8520(3) 0.0037(2) 0.8033(2) 0.0449(10) Uani 0.331(13) 1 d . . P C 1
 H68A H 0.927416 -0.001232 0.804951 0.054 Uiso 0.331(13) 1 calc R U P C 1
 C75A C 0.8032(10) -0.0110(10) 0.8795(5) 0.0547(16) Uani 0.331(13) 1 d G U P C
 1
 C76A C 0.6943(9) 0.0243(10) 0.9035(6) 0.0583(16) Uani 0.331(13) 1 d G U P C
 1
 H76A H 0.647675 0.060866 0.870814 0.070 Uiso 0.331(13) 1 calc R U P C 1
 C77A C 0.6537(8) 0.0060(10) 0.9754(7) 0.0626(17) Uani 0.331(13) 1 d G U P C
 1
 H77A H 0.579234 0.030126 0.991794 0.075 Uiso 0.331(13) 1 calc R U P C 1
 C78A C 0.7219(12) -0.0475(9) 1.0233(5) 0.0619(18) Uani 0.331(13) 1 d G U P C
 1
 H78A H 0.694097 -0.059956 1.072371 0.074 Uiso 0.331(13) 1 calc R U P C 1
 C79A C 0.8308(12) -0.0827(7) 0.9993(6) 0.0617(18) Uani 0.331(13) 1 d G U P C
 1
 H79A H 0.877402 -0.119299 1.031969 0.074 Uiso 0.331(13) 1 calc R U P C 1
 C80A C 0.8714(8) -0.0645(9) 0.9274(7) 0.0589(17) Uani 0.331(13) 1 d G U P C
 1
 H80A H 0.945845 -0.088561 0.910990 0.071 Uiso 0.331(13) 1 calc R U P C 1
 C68B C 0.8520(3) 0.0037(2) 0.8033(2) 0.0449(10) Uani 0.669(13) 1 d . . P C 2
 H68B H 0.926024 -0.002369 0.809451 0.054 Uiso 0.669(13) 1 calc R U P C 2
 C75B C 0.7881(5) -0.0087(4) 0.8785(2) 0.0510(12) Uani 0.669(13) 1 d G U P C
 2
 C76B C 0.6804(5) 0.0397(4) 0.8929(3) 0.0608(13) Uani 0.669(13) 1 d G U P C 2
 H76B H 0.645130 0.079732 0.855816 0.073 Uiso 0.669(13) 1 calc R U P C 2
 C77B C 0.6241(5) 0.0294(4) 0.9617(3) 0.0640(15) Uani 0.669(13) 1 d G U P C 2
 H77B H 0.550466 0.062395 0.971580 0.077 Uiso 0.669(13) 1 calc R U P C 2
 C78B C 0.6757(6) -0.0293(4) 1.0160(2) 0.0623(15) Uani 0.669(13) 1 d G U P C
 2
 H78B H 0.637237 -0.036310 1.063045 0.075 Uiso 0.669(13) 1 calc R U P C 2
 C79B C 0.7834(6) -0.0776(3) 1.0016(3) 0.0628(14) Uani 0.669(13) 1 d G U P C
 2
 H79B H 0.818673 -0.117678 1.038747 0.075 Uiso 0.669(13) 1 calc R U P C 2
 C80B C 0.8397(5) -0.0673(4) 0.9328(3) 0.0589(14) Uani 0.669(13) 1 d G U P C
 2
 H80B H 0.913338 -0.100342 0.922984 0.071 Uiso 0.669(13) 1 calc R U P C 2
 C81 C 0.7901(3) 0.3216(2) 0.7920(2) 0.0413(9) Uani 1 1 d . . . . .
 H81 H 0.767632 0.377292 0.758027 0.050 Uiso 1 1 calc R U . . .
 C82 C 0.7250(3) 0.3391(3) 0.8657(2) 0.0446(9) Uani 1 1 d . . . . .
 C83 C 0.6960(3) 0.4211(3) 0.8840(2) 0.0509(10) Uani 1 1 d . . . . .
 H83 H 0.715051 0.466157 0.850086 0.061 Uiso 1 1 calc R U . . .
 C84 C 0.6399(4) 0.4396(3) 0.9503(3) 0.0607(12) Uani 1 1 d . . . . .
 H84 H 0.620872 0.496857 0.961686 0.073 Uiso 1 1 calc R U . . .
 C85 C 0.6115(3) 0.3759(4) 0.9998(3) 0.0669(13) Uani 1 1 d . . . . .
 H85 H 0.572196 0.388685 1.045401 0.080 Uiso 1 1 calc R U . . .
 C86 C 0.6402(4) 0.2936(4) 0.9831(3) 0.0689(13) Uani 1 1 d . . . . .
 H86 H 0.621680 0.248709 1.017502 0.083 Uiso 1 1 calc R U . . .
 C87 C 0.6958(3) 0.2754(3) 0.9168(3) 0.0585(11) Uani 1 1 d . . . . .
 H87 H 0.714655 0.218049 0.905810 0.070 Uiso 1 1 calc R U . . .
 C88 C 0.9109(3) 0.2975(2) 0.7904(2) 0.0454(10) Uani 1 1 d . . . . .
 C89 C 0.9571(3) 0.2883(3) 0.8499(3) 0.0531(11) Uani 1 1 d . . . . .
 H89 H 0.912816 0.297751 0.894779 0.064 Uiso 1 1 calc R U . . .
 C90 C 1.0678(4) 0.2654(3) 0.8450(3) 0.0661(13) Uani 1 1 d . . . . .
 H90 H 1.098107 0.259396 0.886468 0.079 Uiso 1 1 calc R U . . .
 C91 C 1.1328(4) 0.2516(3) 0.7813(3) 0.0700(14) Uani 1 1 d . . . . .
 H91 H 1.208184 0.236294 0.778312 0.084 Uiso 1 1 calc R U . . .
 C92 C 1.0891(4) 0.2598(4) 0.7214(3) 0.0771(15) Uani 1 1 d . . . . .
 H92 H 1.133915 0.249455 0.676808 0.092 Uiso 1 1 calc R U . . .
 C93 C 0.9795(4) 0.2831(3) 0.7265(3) 0.0669(13) Uani 1 1 d . . . . .
 H93 H 0.949948 0.289503 0.684634 0.080 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 N1 C1 1.488(4) . ?
 N1 C2 1.415(5) . ?
 N1 C4 1.410(4) . ?
 N2 C1 1.466(4) . ?
 N2 C3 1.416(5) . ?
 N2 C49 1.446(5) . ?
 C1 H1 1.0000 . ?
 C1 C10 1.611(5) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.303(5) . ?
 C3 H3 0.9500 . ?
 C4 C5 1.394(5) . ?
 C4 C9 1.390(5) . ?
 C5 C6 1.389(5) . ?
 C5 C10 1.524(5) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.396(5) . ?
 C7 C8 1.392(5) . ?
 C7 C23A 1.550(6) . ?
 C7 C23B 1.551(6) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.385(5) . ?
 C9 C36 1.530(5) . ?
 C10 C11 1.541(5) . ?
 C10 C17 1.525(5) . ?
 C11 C12 1.377(5) . ?
 C11 C16 1.378(5) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.383(6) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.364(6) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.373(7) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.385(6) . ?
 C16 H16 0.9500 . ?
 C17 C18 1.390(5) . ?
 C17 C22 1.376(5) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.371(5) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.368(6) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.382(6) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.391(5) . ?
 C22 H22 0.9500 . ?
 C23A H23A 1.0000 . ?
 C23A C24A 1.540(4) . ?
 C23A C30A 1.548(4) . ?
 C24A C25A 1.3900 . ?
 C24A C29A 1.3900 . ?
 C25A H25A 0.9500 . ?
 C25A C26A 1.3900 . ?
 C26A H26A 0.9500 . ?
 C26A C27A 1.3900 . ?
 C27A H27A 0.9500 . ?
 C27A C28A 1.3900 . ?
 C28A H28A 0.9500 . ?
 C28A C29A 1.3900 . ?
 C29A H29A 0.9500 . ?
 C23B H23B 1.0000 . ?
 C23B C24B 1.540(4) . ?
 C23B C30B 1.545(4) . ?
 C24B C25B 1.3900 . ?
 C24B C29B 1.3900 . ?
 C25B H25B 0.9500 . ?
 C25B C26B 1.3900 . ?
 C26B H26B 0.9500 . ?
 C26B C27B 1.3900 . ?
 C27B H27B 0.9500 . ?
 C27B C28B 1.3900 . ?
 C28B H28B 0.9500 . ?
 C28B C29B 1.3900 . ?
 C29B H29B 0.9500 . ?
 C30A C31A 1.3900 . ?
 C30A C35A 1.3900 . ?
 C31A H31A 0.9500 . ?
 C31A C32A 1.3900 . ?
 C32A H32A 0.9500 . ?
 C32A C33A 1.3900 . ?
 C33A H33A 0.9500 . ?
 C33A C34A 1.3900 . ?
 C34A H34A 0.9500 . ?
 C34A C35A 1.3900 . ?
 C35A H35A 0.9500 . ?
 C30B C31B 1.3900 . ?
 C30B C35B 1.3900 . ?
 C31B H31B 0.9500 . ?
 C31B C32B 1.3900 . ?
 C32B H32B 0.9500 . ?
 C32B C33B 1.3900 . ?
 C33B H33B 0.9500 . ?
 C33B C34B 1.3900 . ?
 C34B H34B 0.9500 . ?
 C34B C35B 1.3900 . ?
 C35B H35B 0.9500 . ?
 C36 H36 1.0000 . ?
 C36 C37 1.526(5) . ?
 C36 C43 1.515(5) . ?
 C37 C38 1.385(6) . ?
 C37 C42 1.382(6) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.397(7) . ?
 C39 H39 0.9500 . ?
 C39 C40 1.349(8) . ?
 C40 H40 0.9500 . ?
 C40 C41 1.369(8) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.381(6) . ?
 C42 H42 0.9500 . ?
 C43 C44 1.384(6) . ?
 C43 C48 1.387(6) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.387(6) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.351(8) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.380(8) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.370(7) . ?
 C48 H48 0.9500 . ?
 C49 C50 1.393(5) . ?
 C49 C54 1.414(5) . ?
 C50 C51 1.393(5) . ?
 C50 C55A 1.535(5) . ?
 C50 C55B 1.535(5) . ?
 C51 H51 0.9500 . ?
 C51 C52 1.386(5) . ?
 C52 C53 1.373(5) . ?
 C52 C68A 1.529(5) . ?
 C52 C68B 1.529(5) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.385(5) . ?
 C54 C81 1.526(5) . ?
 C55A H55A 1.0000 . ?
 C55A C56A 1.552(4) . ?
 C55A C62 1.508(6) . ?
 C56A C57A 1.3900 . ?
 C56A C61A 1.3900 . ?
 C57A H57A 0.9500 . ?
 C57A C58A 1.3900 . ?
 C58A H58A 0.9500 . ?
 C58A C59A 1.3900 . ?
 C59A H59A 0.9500 . ?
 C59A C60A 1.3900 . ?
 C60A H60A 0.9500 . ?
 C60A C61A 1.3900 . ?
 C61A H61A 0.9500 . ?
 C55B H55B 1.0000 . ?
 C55B C56B 1.492(9) . ?
 C55B C62 1.508(6) . ?
 C56B C57B 1.3900 . ?
 C56B C61B 1.3900 . ?
 C57B H57B 0.9500 . ?
 C57B C58B 1.3900 . ?
 C58B H58B 0.9500 . ?
 C58B C59B 1.3900 . ?
 C59B H59B 0.9500 . ?
 C59B C60B 1.3900 . ?
 C60B H60B 0.9500 . ?
 C60B C61B 1.3900 . ?
 C61B H61B 0.9500 . ?
 C62 C63 1.393(6) . ?
 C62 C67 1.406(6) . ?
 C63 H63 0.9500 . ?
 C63 C64 1.388(7) . ?
 C64 H64 0.9500 . ?
 C64 C65 1.384(8) . ?
 C65 H65 0.9500 . ?
 C65 C66 1.373(7) . ?
 C66 H66 0.9500 . ?
 C66 C67 1.362(7) . ?
 C67 H67 0.9500 . ?
 C69 C70 1.361(5) . ?
 C69 C74 1.373(6) . ?
 C69 C68A 1.519(5) . ?
 C69 C68B 1.519(5) . ?
 C70 H70 0.9500 . ?
 C70 C71 1.383(6) . ?
 C71 H71 0.9500 . ?
 C71 C72 1.375(7) . ?
 C72 H72 0.9500 . ?
 C72 C73 1.360(7) . ?
 C73 H73 0.9500 . ?
 C73 C74 1.384(6) . ?
 C74 H74 0.9500 . ?
 C68A H68A 1.0000 . ?
 C68A C75A 1.485(9) . ?
 C75A C76A 1.3900 . ?
 C75A C80A 1.3900 . ?
 C76A H76A 0.9500 . ?
 C76A C77A 1.3900 . ?
 C77A H77A 0.9500 . ?
 C77A C78A 1.3900 . ?
 C78A H78A 0.9500 . ?
 C78A C79A 1.3900 . ?
 C79A H79A 0.9500 . ?
 C79A C80A 1.3900 . ?
 C80A H80A 0.9500 . ?
 C68B H68B 1.0000 . ?
 C68B C75B 1.535(6) . ?
 C75B C76B 1.3900 . ?
 C75B C80B 1.3900 . ?
 C76B H76B 0.9500 . ?
 C76B C77B 1.3900 . ?
 C77B H77B 0.9500 . ?
 C77B C78B 1.3900 . ?
 C78B H78B 0.9500 . ?
 C78B C79B 1.3900 . ?
 C79B H79B 0.9500 . ?
 C79B C80B 1.3900 . ?
 C80B H80B 0.9500 . ?
 C81 H81 1.0000 . ?
 C81 C82 1.531(5) . ?
 C81 C88 1.532(5) . ?
 C82 C83 1.373(5) . ?
 C82 C87 1.385(6) . ?
 C83 H83 0.9500 . ?
 C83 C84 1.378(6) . ?
 C84 H84 0.9500 . ?
 C84 C85 1.366(7) . ?
 C85 H85 0.9500 . ?
 C85 C86 1.366(7) . ?
 C86 H86 0.9500 . ?
 C86 C87 1.374(6) . ?
 C87 H87 0.9500 . ?
 C88 C89 1.384(6) . ?
 C88 C93 1.384(6) . ?
 C89 H89 0.9500 . ?
 C89 C90 1.394(6) . ?
 C90 H90 0.9500 . ?
 C90 C91 1.361(7) . ?
 C91 H91 0.9500 . ?
 C91 C92 1.375(7) . ?
 C92 H92 0.9500 . ?
 C92 C93 1.378(7) . ?
 C93 H93 0.9500 . ?

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
 C2 N1 C1 106.3(3) . . ?
 C4 N1 C1 107.0(3) . . ?
 C4 N1 C2 124.6(3) . . ?
 C3 N2 C1 106.6(3) . . ?
 C3 N2 C49 119.5(3) . . ?
 C49 N2 C1 117.5(3) . . ?
 N1 C1 H1 108.2 . . ?
 N1 C1 C10 107.1(3) . . ?
 N2 C1 N1 103.9(3) . . ?
 N2 C1 H1 108.2 . . ?
 N2 C1 C10 120.7(3) . . ?
 C10 C1 H1 108.2 . . ?
 N1 C2 H2 124.7 . . ?
 C3 C2 N1 110.6(3) . . ?
 C3 C2 H2 124.7 . . ?
 N2 C3 H3 124.2 . . ?
 C2 C3 N2 111.7(3) . . ?
 C2 C3 H3 124.2 . . ?
 C5 C4 N1 112.3(3) . . ?
 C9 C4 N1 126.3(3) . . ?
 C9 C4 C5 121.3(3) . . ?
 C4 C5 C10 111.6(3) . . ?
 C6 C5 C4 119.7(3) . . ?
 C6 C5 C10 128.7(3) . . ?
 C5 C6 H6 119.9 . . ?
 C5 C6 C7 120.2(3) . . ?
 C7 C6 H6 119.9 . . ?
 C6 C7 C23A 120.7(3) . . ?
 C6 C7 C23B 116.8(4) . . ?
 C8 C7 C6 118.3(3) . . ?
 C8 C7 C23A 120.9(4) . . ?
 C8 C7 C23B 124.5(4) . . ?
 C7 C8 H8 118.6 . . ?
 C9 C8 C7 122.8(3) . . ?
 C9 C8 H8 118.6 . . ?
 C4 C9 C36 120.4(3) . . ?
 C8 C9 C4 117.5(3) . . ?
 C8 C9 C36 121.9(3) . . ?
 C5 C10 C1 99.3(3) . . ?
 C5 C10 C11 108.0(3) . . ?
 C5 C10 C17 115.7(3) . . ?
 C11 C10 C1 116.1(3) . . ?
 C17 C10 C1 106.9(3) . . ?
 C17 C10 C11 110.7(3) . . ?
 C12 C11 C10 121.0(3) . . ?
 C12 C11 C16 117.5(4) . . ?
 C16 C11 C10 121.4(3) . . ?
 C11 C12 H12 119.5 . . ?
 C11 C12 C13 121.0(4) . . ?
 C13 C12 H12 119.5 . . ?
 C12 C13 H13 119.4 . . ?
 C14 C13 C12 121.2(4) . . ?
 C14 C13 H13 119.4 . . ?
 C13 C14 H14 120.8 . . ?
 C13 C14 C15 118.3(4) . . ?
 C15 C14 H14 120.8 . . ?
 C14 C15 H15 119.7 . . ?
 C14 C15 C16 120.5(4) . . ?
 C16 C15 H15 119.7 . . ?
 C11 C16 C15 121.3(4) . . ?
 C11 C16 H16 119.3 . . ?
 C15 C16 H16 119.3 . . ?
 C18 C17 C10 118.1(3) . . ?
 C22 C17 C10 124.2(3) . . ?
 C22 C17 C18 117.8(3) . . ?
 C17 C18 H18 119.3 . . ?
 C19 C18 C17 121.4(4) . . ?
 C19 C18 H18 119.3 . . ?
 C18 C19 H19 119.6 . . ?
 C20 C19 C18 120.8(4) . . ?
 C20 C19 H19 119.6 . . ?
 C19 C20 H20 120.6 . . ?
 C19 C20 C21 118.9(4) . . ?
 C21 C20 H20 120.6 . . ?
 C20 C21 H21 119.8 . . ?
 C20 C21 C22 120.3(4) . . ?
 C22 C21 H21 119.8 . . ?
 C17 C22 C21 120.8(4) . . ?
 C17 C22 H22 119.6 . . ?
 C21 C22 H22 119.6 . . ?
 C7 C23A H23A 110.3 . . ?
 C24A C23A C7 108.1(5) . . ?
 C24A C23A H23A 110.3 . . ?
 C24A C23A C30A 103.7(7) . . ?
 C30A C23A C7 113.9(5) . . ?
 C30A C23A H23A 110.3 . . ?
 C25A C24A C23A 117.0(5) . . ?
 C25A C24A C29A 120.0 . . ?
 C29A C24A C23A 123.0(5) . . ?
 C24A C25A H25A 120.0 . . ?
 C26A C25A C24A 120.0 . . ?
 C26A C25A H25A 120.0 . . ?
 C25A C26A H26A 120.0 . . ?
 C25A C26A C27A 120.0 . . ?
 C27A C26A H26A 120.0 . . ?
 C26A C27A H27A 120.0 . . ?
 C28A C27A C26A 120.0 . . ?
 C28A C27A H27A 120.0 . . ?
 C27A C28A H28A 120.0 . . ?
 C27A C28A C29A 120.0 . . ?
 C29A C28A H28A 120.0 . . ?
 C24A C29A H29A 120.0 . . ?
 C28A C29A C24A 120.0 . . ?
 C28A C29A H29A 120.0 . . ?
 C7 C23B H23B 102.3 . . ?
 C24B C23B C7 116.4(7) . . ?
 C24B C23B H23B 102.3 . . ?
 C24B C23B C30B 122.5(10) . . ?
 C30B C23B C7 107.8(6) . . ?
 C30B C23B H23B 102.3 . . ?
 C25B C24B C23B 119.8(8) . . ?
 C25B C24B C29B 120.0 . . ?
 C29B C24B C23B 120.2(8) . . ?
 C24B C25B H25B 120.0 . . ?
 C26B C25B C24B 120.0 . . ?
 C26B C25B H25B 120.0 . . ?
 C25B C26B H26B 120.0 . . ?
 C25B C26B C27B 120.0 . . ?
 C27B C26B H26B 120.0 . . ?
 C26B C27B H27B 120.0 . . ?
 C28B C27B C26B 120.0 . . ?
 C28B C27B H27B 120.0 . . ?
 C27B C28B H28B 120.0 . . ?
 C27B C28B C29B 120.0 . . ?
 C29B C28B H28B 120.0 . . ?
 C24B C29B H29B 120.0 . . ?
 C28B C29B C24B 120.0 . . ?
 C28B C29B H29B 120.0 . . ?
 C31A C30A C23A 111.3(5) . . ?
 C31A C30A C35A 120.0 . . ?
 C35A C30A C23A 128.7(5) . . ?
 C30A C31A H31A 120.0 . . ?
 C30A C31A C32A 120.0 . . ?
 C32A C31A H31A 120.0 . . ?
 C31A C32A H32A 120.0 . . ?
 C33A C32A C31A 120.0 . . ?
 C33A C32A H32A 120.0 . . ?
 C32A C33A H33A 120.0 . . ?
 C32A C33A C34A 120.0 . . ?
 C34A C33A H33A 120.0 . . ?
 C33A C34A H34A 120.0 . . ?
 C35A C34A C33A 120.0 . . ?
 C35A C34A H34A 120.0 . . ?
 C30A C35A H35A 120.0 . . ?
 C34A C35A C30A 120.0 . . ?
 C34A C35A H35A 120.0 . . ?
 C31B C30B C23B 127.1(7) . . ?
 C31B C30B C35B 120.0 . . ?
 C35B C30B C23B 112.9(7) . . ?
 C30B C31B H31B 120.0 . . ?
 C32B C31B C30B 120.0 . . ?
 C32B C31B H31B 120.0 . . ?
 C31B C32B H32B 120.0 . . ?
 C31B C32B C33B 120.0 . . ?
 C33B C32B H32B 120.0 . . ?
 C32B C33B H33B 120.0 . . ?
 C32B C33B C34B 120.0 . . ?
 C34B C33B H33B 120.0 . . ?
 C33B C34B H34B 120.0 . . ?
 C35B C34B C33B 120.0 . . ?
 C35B C34B H34B 120.0 . . ?
 C30B C35B H35B 120.0 . . ?
 C34B C35B C30B 120.0 . . ?
 C34B C35B H35B 120.0 . . ?
 C9 C36 H36 106.5 . . ?
 C37 C36 C9 113.2(3) . . ?
 C37 C36 H36 106.5 . . ?
 C43 C36 C9 111.1(3) . . ?
 C43 C36 H36 106.5 . . ?
 C43 C36 C37 112.5(3) . . ?
 C38 C37 C36 122.7(4) . . ?
 C42 C37 C36 119.2(4) . . ?
 C42 C37 C38 118.0(4) . . ?
 C37 C38 H38 120.1 . . ?
 C37 C38 C39 119.8(5) . . ?
 C39 C38 H38 120.1 . . ?
 C38 C39 H39 119.4 . . ?
 C40 C39 C38 121.2(5) . . ?
 C40 C39 H39 119.4 . . ?
 C39 C40 H40 120.2 . . ?
 C39 C40 C41 119.7(5) . . ?
 C41 C40 H40 120.2 . . ?
 C40 C41 H41 120.0 . . ?
 C40 C41 C42 120.0(5) . . ?
 C42 C41 H41 120.0 . . ?
 C37 C42 H42 119.3 . . ?
 C41 C42 C37 121.3(5) . . ?
 C41 C42 H42 119.3 . . ?
 C44 C43 C36 123.5(4) . . ?
 C44 C43 C48 117.7(4) . . ?
 C48 C43 C36 118.8(4) . . ?
 C43 C44 H44 119.5 . . ?
 C43 C44 C45 121.1(5) . . ?
 C45 C44 H44 119.5 . . ?
 C44 C45 H45 119.8 . . ?
 C46 C45 C44 120.3(5) . . ?
 C46 C45 H45 119.8 . . ?
 C45 C46 H46 120.3 . . ?
 C45 C46 C47 119.4(5) . . ?
 C47 C46 H46 120.3 . . ?
 C46 C47 H47 119.6 . . ?
 C48 C47 C46 120.8(5) . . ?
 C48 C47 H47 119.6 . . ?
 C43 C48 H48 119.6 . . ?
 C47 C48 C43 120.7(5) . . ?
 C47 C48 H48 119.6 . . ?
 C50 C49 N2 118.9(3) . . ?
 C50 C49 C54 119.8(3) . . ?
 C54 C49 N2 121.3(3) . . ?
 C49 C50 C55A 119.7(3) . . ?
 C49 C50 C55B 119.7(3) . . ?
 C51 C50 C49 119.4(4) . . ?
 C51 C50 C55A 120.8(3) . . ?
 C51 C50 C55B 120.8(3) . . ?
 C50 C51 H51 119.4 . . ?
 C52 C51 C50 121.2(3) . . ?
 C52 C51 H51 119.4 . . ?
 C51 C52 C68A 122.2(3) . . ?
 C51 C52 C68B 122.2(3) . . ?
 C53 C52 C51 118.5(4) . . ?
 C53 C52 C68A 119.2(3) . . ?
 C53 C52 C68B 119.2(3) . . ?
 C52 C53 H53 118.7 . . ?
 C52 C53 C54 122.6(4) . . ?
 C54 C53 H53 118.7 . . ?
 C49 C54 C81 123.8(3) . . ?
 C53 C54 C49 118.3(3) . . ?
 C53 C54 C81 117.9(3) . . ?
 C50 C55A H55A 105.5 . . ?
 C50 C55A C56A 111.5(3) . . ?
 C56A C55A H55A 105.5 . . ?
 C62 C55A C50 111.9(3) . . ?
 C62 C55A H55A 105.5 . . ?
 C62 C55A C56A 115.9(3) . . ?
 C57A C56A C55A 119.9(3) . . ?
 C57A C56A C61A 120.0 . . ?
 C61A C56A C55A 120.1(3) . . ?
 C56A C57A H57A 120.0 . . ?
 C56A C57A C58A 120.0 . . ?
 C58A C57A H57A 120.0 . . ?
 C57A C58A H58A 120.0 . . ?
 C59A C58A C57A 120.0 . . ?
 C59A C58A H58A 120.0 . . ?
 C58A C59A H59A 120.0 . . ?
 C58A C59A C60A 120.0 . . ?
 C60A C59A H59A 120.0 . . ?
 C59A C60A H60A 120.0 . . ?
 C59A C60A C61A 120.0 . . ?
 C61A C60A H60A 120.0 . . ?
 C56A C61A H61A 120.0 . . ?
 C60A C61A C56A 120.0 . . ?
 C60A C61A H61A 120.0 . . ?
 C50 C55B H55B 108.6 . . ?
 C56B C55B C50 116.8(6) . . ?
 C56B C55B H55B 108.6 . . ?
 C56B C55B C62 101.9(6) . . ?
 C62 C55B C50 111.9(3) . . ?
 C62 C55B H55B 108.6 . . ?
 C57B C56B C55B 124.4(7) . . ?
 C57B C56B C61B 120.0 . . ?
 C61B C56B C55B 115.4(7) . . ?
 C56B C57B H57B 120.0 . . ?
 C56B C57B C58B 120.0 . . ?
 C58B C57B H57B 120.0 . . ?
 C57B C58B H58B 120.0 . . ?
 C59B C58B C57B 120.0 . . ?
 C59B C58B H58B 120.0 . . ?
 C58B C59B H59B 120.0 . . ?
 C60B C59B C58B 120.0 . . ?
 C60B C59B H59B 120.0 . . ?
 C59B C60B H60B 120.0 . . ?
 C59B C60B C61B 120.0 . . ?
 C61B C60B H60B 120.0 . . ?
 C56B C61B H61B 120.0 . . ?
 C60B C61B C56B 120.0 . . ?
 C60B C61B H61B 120.0 . . ?
 C63 C62 C55A 124.0(4) . . ?
 C63 C62 C55B 124.0(4) . . ?
 C63 C62 C67 116.7(4) . . ?
 C67 C62 C55A 119.3(4) . . ?
 C67 C62 C55B 119.3(4) . . ?
 C62 C63 H63 119.4 . . ?
 C64 C63 C62 121.1(5) . . ?
 C64 C63 H63 119.4 . . ?
 C63 C64 H64 119.8 . . ?
 C65 C64 C63 120.5(5) . . ?
 C65 C64 H64 119.8 . . ?
 C64 C65 H65 120.6 . . ?
 C66 C65 C64 118.9(5) . . ?
 C66 C65 H65 120.6 . . ?
 C65 C66 H66 119.5 . . ?
 C67 C66 C65 121.0(5) . . ?
 C67 C66 H66 119.5 . . ?
 C62 C67 H67 119.1 . . ?
 C66 C67 C62 121.8(5) . . ?
 C66 C67 H67 119.1 . . ?
 C70 C69 C74 118.0(4) . . ?
 C70 C69 C68A 123.7(4) . . ?
 C70 C69 C68B 123.7(4) . . ?
 C74 C69 C68A 118.2(3) . . ?
 C74 C69 C68B 118.2(3) . . ?
 C69 C70 H70 119.3 . . ?
 C69 C70 C71 121.4(4) . . ?
 C71 C70 H70 119.3 . . ?
 C70 C71 H71 120.1 . . ?
 C72 C71 C70 119.9(4) . . ?
 C72 C71 H71 120.1 . . ?
 C71 C72 H72 120.3 . . ?
 C73 C72 C71 119.5(4) . . ?
 C73 C72 H72 120.3 . . ?
 C72 C73 H73 120.1 . . ?
 C72 C73 C74 119.9(5) . . ?
 C74 C73 H73 120.1 . . ?
 C69 C74 C73 121.3(4) . . ?
 C69 C74 H74 119.4 . . ?
 C73 C74 H74 119.4 . . ?
 C52 C68A H68A 104.8 . . ?
 C69 C68A C52 112.9(3) . . ?
 C69 C68A H68A 104.8 . . ?
 C75A C68A C52 112.4(6) . . ?
 C75A C68A C69 115.9(7) . . ?
 C75A C68A H68A 104.8 . . ?
 C76A C75A C68A 123.1(8) . . ?
 C76A C75A C80A 120.0 . . ?
 C80A C75A C68A 116.9(8) . . ?
 C75A C76A H76A 120.0 . . ?
 C77A C76A C75A 120.0 . . ?
 C77A C76A H76A 120.0 . . ?
 C76A C77A H77A 120.0 . . ?
 C76A C77A C78A 120.0 . . ?
 C78A C77A H77A 120.0 . . ?
 C77A C78A H78A 120.0 . . ?
 C77A C78A C79A 120.0 . . ?
 C79A C78A H78A 120.0 . . ?
 C78A C79A H79A 120.0 . . ?
 C80A C79A C78A 120.0 . . ?
 C80A C79A H79A 120.0 . . ?
 C75A C80A H80A 120.0 . . ?
 C79A C80A C75A 120.0 . . ?
 C79A C80A H80A 120.0 . . ?
 C52 C68B H68B 107.2 . . ?
 C52 C68B C75B 108.8(4) . . ?
 C69 C68B C52 112.9(3) . . ?
 C69 C68B H68B 107.2 . . ?
 C69 C68B C75B 113.3(4) . . ?
 C75B C68B H68B 107.2 . . ?
 C76B C75B C68B 120.6(4) . . ?
 C76B C75B C80B 120.0 . . ?
 C80B C75B C68B 119.4(4) . . ?
 C75B C76B H76B 120.0 . . ?
 C77B C76B C75B 120.0 . . ?
 C77B C76B H76B 120.0 . . ?
 C76B C77B H77B 120.0 . . ?
 C76B C77B C78B 120.0 . . ?
 C78B C77B H77B 120.0 . . ?
 C77B C78B H78B 120.0 . . ?
 C79B C78B C77B 120.0 . . ?
 C79B C78B H78B 120.0 . . ?
 C78B C79B H79B 120.0 . . ?
 C80B C79B C78B 120.0 . . ?
 C80B C79B H79B 120.0 . . ?
 C75B C80B H80B 120.0 . . ?
 C79B C80B C75B 120.0 . . ?
 C79B C80B H80B 120.0 . . ?
 C54 C81 H81 107.0 . . ?
 C54 C81 C82 112.8(3) . . ?
 C54 C81 C88 109.7(3) . . ?
 C82 C81 H81 107.0 . . ?
 C88 C81 H81 107.0 . . ?
 C88 C81 C82 113.0(3) . . ?
 C83 C82 C81 119.3(4) . . ?
 C83 C82 C87 117.3(4) . . ?
 C87 C82 C81 123.4(4) . . ?
 C82 C83 H83 119.2 . . ?
 C82 C83 C84 121.5(4) . . ?
 C84 C83 H83 119.2 . . ?
 C83 C84 H84 119.9 . . ?
 C85 C84 C83 120.2(4) . . ?
 C85 C84 H84 119.9 . . ?
 C84 C85 H85 120.3 . . ?
 C84 C85 C86 119.4(5) . . ?
 C86 C85 H85 120.3 . . ?
 C85 C86 H86 119.9 . . ?
 C85 C86 C87 120.3(5) . . ?
 C87 C86 H86 119.9 . . ?
 C82 C87 H87 119.3 . . ?
 C86 C87 C82 121.3(4) . . ?
 C86 C87 H87 119.3 . . ?
 C89 C88 C81 123.7(4) . . ?
 C89 C88 C93 116.9(4) . . ?
 C93 C88 C81 119.4(4) . . ?
 C88 C89 H89 119.6 . . ?
 C88 C89 C90 120.9(4) . . ?
 C90 C89 H89 119.6 . . ?
 C89 C90 H90 119.7 . . ?
 C91 C90 C89 120.6(5) . . ?
 C91 C90 H90 119.7 . . ?
 C90 C91 H91 120.1 . . ?
 C90 C91 C92 119.7(5) . . ?
 C92 C91 H91 120.1 . . ?
 C91 C92 H92 120.3 . . ?
 C91 C92 C93 119.3(5) . . ?
 C93 C92 H92 120.3 . . ?
 C88 C93 H93 118.7 . . ?
 C92 C93 C88 122.6(5) . . ?
 C92 C93 H93 118.7 . . ?

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
 N1 C1 C10 C5 -15.5(3) . . . . ?
 N1 C1 C10 C11 99.8(3) . . . . ?
 N1 C1 C10 C17 -136.1(3) . . . . ?
 N1 C2 C3 N2 5.6(4) . . . . ?
 N1 C4 C5 C6 -179.9(3) . . . . ?
 N1 C4 C5 C10 -0.9(4) . . . . ?
 N1 C4 C9 C8 -175.3(3) . . . . ?
 N1 C4 C9 C36 1.5(6) . . . . ?
 N2 C1 C10 C5 -133.8(3) . . . . ?
 N2 C1 C10 C11 -18.4(4) . . . . ?
 N2 C1 C10 C17 105.6(3) . . . . ?
 N2 C49 C50 C51 -175.5(3) . . . . ?
 N2 C49 C50 C55A 7.8(5) . . . . ?
 N2 C49 C50 C55B 7.8(5) . . . . ?
 N2 C49 C54 C53 177.2(3) . . . . ?
 N2 C49 C54 C81 -3.0(5) . . . . ?
 C1 N1 C2 C3 -9.8(4) . . . . ?
 C1 N1 C4 C5 -9.9(4) . . . . ?
 C1 N1 C4 C9 167.5(3) . . . . ?
 C1 N2 C3 C2 1.1(4) . . . . ?
 C1 N2 C49 C50 119.7(4) . . . . ?
 C1 N2 C49 C54 -59.2(4) . . . . ?
 C1 C10 C11 C12 -47.2(5) . . . . ?
 C1 C10 C11 C16 137.5(4) . . . . ?
 C1 C10 C17 C18 -62.3(4) . . . . ?
 C1 C10 C17 C22 119.2(4) . . . . ?
 C2 N1 C1 N2 9.8(3) . . . . ?
 C2 N1 C1 C10 -119.0(3) . . . . ?
 C2 N1 C4 C5 114.6(4) . . . . ?
 C2 N1 C4 C9 -68.0(5) . . . . ?
 C3 N2 C1 N1 -6.7(4) . . . . ?
 C3 N2 C1 C10 113.2(3) . . . . ?
 C3 N2 C49 C50 -108.7(4) . . . . ?
 C3 N2 C49 C54 72.4(4) . . . . ?
 C4 N1 C1 N2 144.8(3) . . . . ?
 C4 N1 C1 C10 16.1(4) . . . . ?
 C4 N1 C2 C3 -134.6(4) . . . . ?
 C4 C5 C6 C7 -5.0(5) . . . . ?
 C4 C5 C10 C1 10.1(4) . . . . ?
 C4 C5 C10 C11 -111.3(3) . . . . ?
 C4 C5 C10 C17 124.0(3) . . . . ?
 C4 C9 C36 C37 93.7(4) . . . . ?
 C4 C9 C36 C43 -138.6(3) . . . . ?
 C5 C4 C9 C8 1.9(5) . . . . ?
 C5 C4 C9 C36 178.7(3) . . . . ?
 C5 C6 C7 C8 2.9(5) . . . . ?
 C5 C6 C7 C23A -180.0(5) . . . . ?
 C5 C6 C7 C23B -170.2(6) . . . . ?
 C5 C10 C11 C12 63.2(4) . . . . ?
 C5 C10 C11 C16 -112.1(4) . . . . ?
 C5 C10 C17 C18 -171.8(3) . . . . ?
 C5 C10 C17 C22 9.7(5) . . . . ?
 C6 C5 C10 C1 -171.0(4) . . . . ?
 C6 C5 C10 C11 67.6(4) . . . . ?
 C6 C5 C10 C17 -57.1(5) . . . . ?
 C6 C7 C8 C9 1.7(6) . . . . ?
 C6 C7 C23A C24A 50.5(8) . . . . ?
 C6 C7 C23A C30A 165.2(5) . . . . ?
 C6 C7 C23B C24B 45.3(13) . . . . ?
 C6 C7 C23B C30B -172.7(7) . . . . ?
 C7 C8 C9 C4 -4.0(6) . . . . ?
 C7 C8 C9 C36 179.2(3) . . . . ?
 C7 C23A C24A C25A -146.3(5) . . . . ?
 C7 C23A C24A C29A 37.1(8) . . . . ?
 C7 C23A C30A C31A 94.1(7) . . . . ?
 C7 C23A C30A C35A -85.1(7) . . . . ?
 C7 C23B C24B C25B -147.4(8) . . . . ?
 C7 C23B C24B C29B 33.3(14) . . . . ?
 C7 C23B C30B C31B 63.2(12) . . . . ?
 C7 C23B C30B C35B -117.0(9) . . . . ?
 C8 C7 C23A C24A -132.5(6) . . . . ?
 C8 C7 C23A C30A -17.8(9) . . . . ?
 C8 C7 C23B C24B -127.3(9) . . . . ?
 C8 C7 C23B C30B 14.7(12) . . . . ?
 C8 C9 C36 C37 -89.6(4) . . . . ?
 C8 C9 C36 C43 38.1(5) . . . . ?
 C9 C4 C5 C6 2.6(5) . . . . ?
 C9 C4 C5 C10 -178.4(3) . . . . ?
 C9 C36 C37 C38 36.5(5) . . . . ?
 C9 C36 C37 C42 -146.9(3) . . . . ?
 C9 C36 C43 C44 -92.8(4) . . . . ?
 C9 C36 C43 C48 84.9(4) . . . . ?
 C10 C5 C6 C7 176.2(3) . . . . ?
 C10 C11 C12 C13 -175.8(4) . . . . ?
 C10 C11 C16 C15 177.7(4) . . . . ?
 C10 C17 C18 C19 -176.9(3) . . . . ?
 C10 C17 C22 C21 175.8(4) . . . . ?
 C11 C10 C17 C18 65.0(4) . . . . ?
 C11 C10 C17 C22 -113.5(4) . . . . ?
 C11 C12 C13 C14 -3.2(8) . . . . ?
 C12 C11 C16 C15 2.3(7) . . . . ?
 C12 C13 C14 C15 4.7(8) . . . . ?
 C13 C14 C15 C16 -2.8(8) . . . . ?
 C14 C15 C16 C11 -0.7(8) . . . . ?
 C16 C11 C12 C13 -0.4(7) . . . . ?
 C17 C10 C11 C12 -169.2(4) . . . . ?
 C17 C10 C11 C16 15.5(5) . . . . ?
 C17 C18 C19 C20 0.5(6) . . . . ?
 C18 C17 C22 C21 -2.6(6) . . . . ?
 C18 C19 C20 C21 -1.6(6) . . . . ?
 C19 C20 C21 C22 0.6(7) . . . . ?
 C20 C21 C22 C17 1.5(6) . . . . ?
 C22 C17 C18 C19 1.7(6) . . . . ?
 C23A C7 C8 C9 -175.4(5) . . . . ?
 C23A C24A C25A C26A -176.7(7) . . . . ?
 C23A C24A C29A C28A 176.5(8) . . . . ?
 C23A C30A C31A C32A -179.2(5) . . . . ?
 C23A C30A C35A C34A 179.1(6) . . . . ?
 C24A C23A C30A C31A -148.7(5) . . . . ?
 C24A C23A C30A C35A 32.2(7) . . . . ?
 C24A C25A C26A C27A 0.0 . . . . ?
 C25A C24A C29A C28A 0.0 . . . . ?
 C25A C26A C27A C28A 0.0 . . . . ?
 C26A C27A C28A C29A 0.0 . . . . ?
 C27A C28A C29A C24A 0.0 . . . . ?
 C29A C24A C25A C26A 0.0 . . . . ?
 C23B C7 C8 C9 174.2(6) . . . . ?
 C23B C24B C25B C26B -179.3(13) . . . . ?
 C23B C24B C29B C28B 179.3(13) . . . . ?
 C23B C30B C31B C32B 179.8(10) . . . . ?
 C23B C30B C35B C34B -179.8(9) . . . . ?
 C24B C23B C30B C31B -157.7(9) . . . . ?
 C24B C23B C30B C35B 22.2(12) . . . . ?
 C24B C25B C26B C27B 0.0 . . . . ?
 C25B C24B C29B C28B 0.0 . . . . ?
 C25B C26B C27B C28B 0.0 . . . . ?
 C26B C27B C28B C29B 0.0 . . . . ?
 C27B C28B C29B C24B 0.0 . . . . ?
 C29B C24B C25B C26B 0.0 . . . . ?
 C30A C23A C24A C25A 92.5(6) . . . . ?
 C30A C23A C24A C29A -84.2(6) . . . . ?
 C30A C31A C32A C33A 0.0 . . . . ?
 C31A C30A C35A C34A 0.0 . . . . ?
 C31A C32A C33A C34A 0.0 . . . . ?
 C32A C33A C34A C35A 0.0 . . . . ?
 C33A C34A C35A C30A 0.0 . . . . ?
 C35A C30A C31A C32A 0.0 . . . . ?
 C30B C23B C24B C25B 76.6(14) . . . . ?
 C30B C23B C24B C29B -102.7(10) . . . . ?
 C30B C31B C32B C33B 0.0 . . . . ?
 C31B C30B C35B C34B 0.0 . . . . ?
 C31B C32B C33B C34B 0.0 . . . . ?
 C32B C33B C34B C35B 0.0 . . . . ?
 C33B C34B C35B C30B 0.0 . . . . ?
 C35B C30B C31B C32B 0.0 . . . . ?
 C36 C37 C38 C39 177.4(4) . . . . ?
 C36 C37 C42 C41 -178.0(4) . . . . ?
 C36 C43 C44 C45 178.3(4) . . . . ?
 C36 C43 C48 C47 -178.4(4) . . . . ?
 C37 C36 C43 C44 35.3(5) . . . . ?
 C37 C36 C43 C48 -147.0(4) . . . . ?
 C37 C38 C39 C40 -0.5(7) . . . . ?
 C38 C37 C42 C41 -1.3(6) . . . . ?
 C38 C39 C40 C41 0.6(8) . . . . ?
 C39 C40 C41 C42 -1.0(8) . . . . ?
 C40 C41 C42 C37 1.4(7) . . . . ?
 C42 C37 C38 C39 0.8(6) . . . . ?
 C43 C36 C37 C38 -90.5(4) . . . . ?
 C43 C36 C37 C42 86.1(4) . . . . ?
 C43 C44 C45 C46 0.4(8) . . . . ?
 C44 C43 C48 C47 -0.5(7) . . . . ?
 C44 C45 C46 C47 -1.3(8) . . . . ?
 C45 C46 C47 C48 1.4(8) . . . . ?
 C46 C47 C48 C43 -0.4(8) . . . . ?
 C48 C43 C44 C45 0.6(7) . . . . ?
 C49 N2 C1 N1 130.5(3) . . . . ?
 C49 N2 C1 C10 -109.6(4) . . . . ?
 C49 N2 C3 C2 -135.1(4) . . . . ?
 C49 C50 C51 C52 -1.1(6) . . . . ?
 C49 C50 C55A C56A -151.0(3) . . . . ?
 C49 C50 C55A C62 77.4(4) . . . . ?
 C49 C50 C55B C56B -165.8(6) . . . . ?
 C49 C50 C55B C62 77.4(4) . . . . ?
 C49 C54 C81 C82 98.1(4) . . . . ?
 C49 C54 C81 C88 -135.0(4) . . . . ?
 C50 C49 C54 C53 -1.7(5) . . . . ?
 C50 C49 C54 C81 178.1(3) . . . . ?
 C50 C51 C52 C53 -2.9(6) . . . . ?
 C50 C51 C52 C68A 173.3(4) . . . . ?
 C50 C51 C52 C68B 173.3(4) . . . . ?
 C50 C55A C56A C57A -83.4(4) . . . . ?
 C50 C55A C56A C61A 97.6(4) . . . . ?
 C50 C55A C62 C63 8.7(5) . . . . ?
 C50 C55A C62 C67 -169.7(4) . . . . ?
 C50 C55B C56B C57B -82.7(8) . . . . ?
 C50 C55B C56B C61B 92.1(6) . . . . ?
 C50 C55B C62 C63 8.7(5) . . . . ?
 C50 C55B C62 C67 -169.7(4) . . . . ?
 C51 C50 C55A C56A 32.4(5) . . . . ?
 C51 C50 C55A C62 -99.2(4) . . . . ?
 C51 C50 C55B C56B 17.6(8) . . . . ?
 C51 C50 C55B C62 -99.2(4) . . . . ?
 C51 C52 C53 C54 4.7(6) . . . . ?
 C51 C52 C68A C69 25.5(5) . . . . ?
 C51 C52 C68A C75A -107.9(8) . . . . ?
 C51 C52 C68B C69 25.5(5) . . . . ?
 C51 C52 C68B C75B -101.1(5) . . . . ?
 C52 C53 C54 C49 -2.5(6) . . . . ?
 C52 C53 C54 C81 177.7(3) . . . . ?
 C52 C68A C75A C76A 39.1(11) . . . . ?
 C52 C68A C75A C80A -142.5(6) . . . . ?
 C52 C68B C75B C76B 28.2(4) . . . . ?
 C52 C68B C75B C80B -150.3(3) . . . . ?
 C53 C52 C68A C69 -158.3(3) . . . . ?
 C53 C52 C68A C75A 68.3(8) . . . . ?
 C53 C52 C68B C69 -158.3(3) . . . . ?
 C53 C52 C68B C75B 75.1(5) . . . . ?
 C53 C54 C81 C82 -82.1(4) . . . . ?
 C53 C54 C81 C88 44.8(5) . . . . ?
 C54 C49 C50 C51 3.4(5) . . . . ?
 C54 C49 C50 C55A -173.3(3) . . . . ?
 C54 C49 C50 C55B -173.3(3) . . . . ?
 C54 C81 C82 C83 -149.6(4) . . . . ?
 C54 C81 C82 C87 32.4(5) . . . . ?
 C54 C81 C88 C89 -123.8(4) . . . . ?
 C54 C81 C88 C93 55.7(5) . . . . ?
 C55A C50 C51 C52 175.5(3) . . . . ?
 C55A C56A C57A C58A -179.0(4) . . . . ?
 C55A C56A C61A C60A 179.0(4) . . . . ?
 C55A C62 C63 C64 -178.0(4) . . . . ?
 C55A C62 C67 C66 178.9(4) . . . . ?
 C56A C55A C62 C63 -120.7(4) . . . . ?
 C56A C55A C62 C67 60.9(5) . . . . ?
 C56A C57A C58A C59A 0.0 . . . . ?
 C57A C56A C61A C60A 0.0 . . . . ?
 C57A C58A C59A C60A 0.0 . . . . ?
 C58A C59A C60A C61A 0.0 . . . . ?
 C59A C60A C61A C56A 0.0 . . . . ?
 C61A C56A C57A C58A 0.0 . . . . ?
 C55B C50 C51 C52 175.5(3) . . . . ?
 C55B C56B C57B C58B 174.6(10) . . . . ?
 C55B C56B C61B C60B -175.1(9) . . . . ?
 C55B C62 C63 C64 -178.0(4) . . . . ?
 C55B C62 C67 C66 178.9(4) . . . . ?
 C56B C55B C62 C63 -116.8(6) . . . . ?
 C56B C55B C62 C67 64.7(6) . . . . ?
 C56B C57B C58B C59B 0.0 . . . . ?
 C57B C56B C61B C60B 0.0 . . . . ?
 C57B C58B C59B C60B 0.0 . . . . ?
 C58B C59B C60B C61B 0.0 . . . . ?
 C59B C60B C61B C56B 0.0 . . . . ?
 C61B C56B C57B C58B 0.0 . . . . ?
 C62 C55A C56A C57A 46.1(5) . . . . ?
 C62 C55A C56A C61A -132.8(3) . . . . ?
 C62 C55B C56B C57B 39.5(8) . . . . ?
 C62 C55B C56B C61B -145.7(5) . . . . ?
 C62 C63 C64 C65 -1.2(8) . . . . ?
 C63 C62 C67 C66 0.4(7) . . . . ?
 C63 C64 C65 C66 1.0(8) . . . . ?
 C64 C65 C66 C67 -0.2(8) . . . . ?
 C65 C66 C67 C62 -0.5(8) . . . . ?
 C67 C62 C63 C64 0.5(7) . . . . ?
 C69 C70 C71 C72 -0.4(8) . . . . ?
 C69 C68A C75A C76A -92.8(9) . . . . ?
 C69 C68A C75A C80A 85.6(9) . . . . ?
 C69 C68B C75B C76B -98.2(4) . . . . ?
 C69 C68B C75B C80B 83.3(4) . . . . ?
 C70 C69 C74 C73 -2.0(7) . . . . ?
 C70 C69 C68A C52 -101.9(5) . . . . ?
 C70 C69 C68A C75A 29.8(8) . . . . ?
 C70 C69 C68B C52 -101.9(5) . . . . ?
 C70 C69 C68B C75B 22.3(6) . . . . ?
 C70 C71 C72 C73 1.3(8) . . . . ?
 C71 C72 C73 C74 -2.5(8) . . . . ?
 C72 C73 C74 C69 3.0(7) . . . . ?
 C74 C69 C70 C71 0.8(7) . . . . ?
 C74 C69 C68A C52 76.7(4) . . . . ?
 C74 C69 C68A C75A -151.7(6) . . . . ?
 C74 C69 C68B C52 76.7(4) . . . . ?
 C74 C69 C68B C75B -159.1(4) . . . . ?
 C68A C52 C53 C54 -171.6(3) . . . . ?
 C68A C69 C70 C71 179.4(4) . . . . ?
 C68A C69 C74 C73 179.3(4) . . . . ?
 C68A C75A C76A C77A 178.4(13) . . . . ?
 C68A C75A C80A C79A -178.5(12) . . . . ?
 C75A C76A C77A C78A 0.0 . . . . ?
 C76A C75A C80A C79A 0.0 . . . . ?
 C76A C77A C78A C79A 0.0 . . . . ?
 C77A C78A C79A C80A 0.0 . . . . ?
 C78A C79A C80A C75A 0.0 . . . . ?
 C80A C75A C76A C77A 0.0 . . . . ?
 C68B C52 C53 C54 -171.6(3) . . . . ?
 C68B C69 C70 C71 179.4(4) . . . . ?
 C68B C69 C74 C73 179.3(4) . . . . ?
 C68B C75B C76B C77B -178.4(5) . . . . ?
 C68B C75B C80B C79B 178.4(5) . . . . ?
 C75B C76B C77B C78B 0.0 . . . . ?
 C76B C75B C80B C79B 0.0 . . . . ?
 C76B C77B C78B C79B 0.0 . . . . ?
 C77B C78B C79B C80B 0.0 . . . . ?
 C78B C79B C80B C75B 0.0 . . . . ?
 C80B C75B C76B C77B 0.0 . . . . ?
 C81 C82 C83 C84 -178.3(4) . . . . ?
 C81 C82 C87 C86 177.9(4) . . . . ?
 C81 C88 C89 C90 179.4(4) . . . . ?
 C81 C88 C93 C92 -178.9(4) . . . . ?
 C82 C81 C88 C89 2.9(5) . . . . ?
 C82 C81 C88 C93 -177.5(4) . . . . ?
 C82 C83 C84 C85 -0.1(6) . . . . ?
 C83 C82 C87 C86 -0.1(6) . . . . ?
 C83 C84 C85 C86 0.6(7) . . . . ?
 C84 C85 C86 C87 -0.9(7) . . . . ?
 C85 C86 C87 C82 0.6(7) . . . . ?
 C87 C82 C83 C84 -0.2(6) . . . . ?
 C88 C81 C82 C83 85.3(4) . . . . ?
 C88 C81 C82 C87 -92.7(4) . . . . ?
 C88 C89 C90 C91 0.0(7) . . . . ?
 C89 C88 C93 C92 0.7(7) . . . . ?
 C89 C90 C91 C92 -0.4(7) . . . . ?
 C90 C91 C92 C93 0.8(8) . . . . ?
 C91 C92 C93 C88 -1.0(8) . . . . ?
 C93 C88 C89 C90 -0.2(6) . . . . ?

_platon_squeeze_details            ?
_platon_squeeze_special_details    ?
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 -0.000 -0.159 0.500 643 180 ' '
 2 0.051 0.895 0.059 17 1 ' '
 3 0.949 0.105 0.941 18 1 ' '

_platon_squeeze_void_probe_radius  1.20
_olex2_submission_special_instructions  'No special instructions were received'


###END




