# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tx12137a_auto
_database_code_depnum_ccdc_archive 'CCDC 2240856'
loop_
_audit_author_name
_audit_author_address
'Hao Luo'
;Institute of Chemistry, CAS
China
;
_audit_update_record             
;
2023-02-09 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C66 H51 N), 1(C7 H8)'
_chemical_formula_sum            'C139 H110 N2'
_chemical_formula_weight         1808.28
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.0229(6)
_cell_length_b                   18.2490(7)
_cell_length_c                   18.5767(7)
_cell_angle_alpha                63.138(4)
_cell_angle_beta                 70.133(3)
_cell_angle_gamma                77.364(3)
_cell_volume                     4827.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22974
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.1810
_cell_measurement_theta_min      2.7400
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59740
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.722
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  25.00   0.50    1.00    --  -46.45  92.00   9.00  164
  2  ω     18.00  68.00   0.50    1.00    --   46.45 -92.00-103.00  100
  3  ω     87.00 169.00   0.50    4.00    --  103.25  92.00   9.00  164
  4  ω     37.00  94.00   0.50    4.00    --  103.25 -92.00-103.00  114
  5  ω   -168.00 -80.00   0.50    4.00    -- -104.50 -92.00-103.00  176
  6  ω   -100.00 -63.00   0.50    4.00    -- -104.50  92.00   9.00   74
  7  ω    -20.00  10.00   0.50    1.00    --  -46.45  19.00 -30.00   60
  8  ω    -23.00  27.00   0.50    1.00    --  -46.45  19.00   0.00  100
  9  ω    -93.00 -36.00   0.50    1.00    --  -46.45 125.00 150.00  114
 10  ω    -15.00  22.00   0.50    1.00    --  -46.45  38.00-150.00   74
 11  ω   -118.00 -31.00   0.50    1.00    --  -46.45 -77.00 -60.00  174
 12  ω    -18.00  18.00   0.50    1.00    --  -46.45  19.00 -90.00   72
 13  ω     34.00 119.00   0.50    1.00    --   46.45  38.00  30.00  170
 14  ω     32.00  73.00   0.50    4.00    --  103.25 -61.00   0.00   82
 15  ω     49.00 101.00   0.50    4.00    --  103.25 -94.00-150.00  104
 16  ω    103.00 173.00   0.50    4.00    --  103.25  45.00 150.00  140
 17  ω     57.00 109.00   0.50    4.00    --  103.25 -77.00-120.00  104
 18  ω     31.00  75.00   0.50    4.00    --  103.25 -61.00-180.00   88
 19  ω    -74.00 -33.00   0.50    4.00    -- -104.50 125.00  60.00   82
 20  ω   -128.00 -39.00   0.50    4.00    -- -104.50 152.00 -61.22  178
 21  ω    -67.00 -40.00   0.50    4.00    -- -104.50  61.00 -60.00   54
 22  ω   -173.00 -92.00   0.50    4.00    -- -104.50 -44.00 -79.68  162
 23  ω    -89.00 -32.00   0.50    4.00    -- -104.50 125.00  30.00  114
 24  ω   -123.00 -92.00   0.50    4.00    -- -104.50 -78.00  15.50   62
 25  ω   -123.00 -32.00   0.50    4.00    -- -104.50 140.00 118.81  182
 26  ω    -72.00 -34.00   0.50    4.00    -- -104.50 142.00 133.55   76
 27  ω   -120.00 -94.00   0.50    4.00    -- -104.50 142.00 133.55   52
 28  ω   -173.00-128.00   0.50    4.00    -- -104.50 -78.00  15.50   90
 29  ω    -57.00 -32.00   0.50    4.00    -- -104.50 139.00-173.77   50
 30  ω   -121.00 -94.00   0.50    4.00    -- -104.50 139.00-173.77   54
 31  ω   -169.00 -92.00   0.50    4.00    -- -104.50-125.00   0.00  154
 32  ω    -98.00 -68.00   0.50    4.00    -- -104.50  77.00   0.00   60
 33  ω   -125.00 -90.00   0.50    4.00    -- -104.50 143.00 -67.02   70
 34  ω   -111.00 -80.00   0.50    4.00    -- -104.50 125.00  60.00   62
 35  ω    -77.00 -33.00   0.50    4.00    -- -104.50 156.00-154.82   88
 36  ω   -133.00-106.00   0.50    4.00    -- -104.50 156.00-154.82   54
 37  ω    -68.00 -43.00   0.50    4.00    -- -104.50  61.00  60.00   50
 38  ω   -111.00 -43.00   0.50    4.00    -- -104.50 125.00  90.00  136
 39  ω   -108.00 -33.00   0.50    4.00    -- -104.50 111.00  55.95  150
 40  ω    -91.00 -44.00   0.50    4.00    -- -104.50  77.00-120.00   94
 41  ω    -68.00 -43.00   0.50    4.00    -- -104.50  61.00  90.00   50
 42  ω   -171.00 -91.00   0.50    4.00    -- -104.50 -49.00 -51.95  160
 43  ω   -151.00 -82.00   0.50    4.00    -- -104.50 -75.00  -9.20  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0353715000
_diffrn_orient_matrix_UB_12      -0.0595354000
_diffrn_orient_matrix_UB_13      0.0743447000
_diffrn_orient_matrix_UB_21      0.0595849000
_diffrn_orient_matrix_UB_22      0.0643734000
_diffrn_orient_matrix_UB_23      -0.0224818000
_diffrn_orient_matrix_UB_31      -0.0671876000
_diffrn_orient_matrix_UB_32      0.0363432000
_diffrn_orient_matrix_UB_33      0.0576750000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12258
_reflns_number_total             16953
_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       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         16953
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.070
_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)+(0.1090P)²+3.4319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C139-C135 \\sim C144-C142
 with sigma of 0.04
 C133-C134 \\sim C146-C143
 with sigma of 0.02
 C138-C134 \\sim C145-C143
 with sigma of 0.04
 C138-C139 \\sim C145-C144
 with sigma of 0.02
 C139-C134 \\sim C144-C143
 with sigma of 0.02
 C138-C137 \\sim C145-C140
 with sigma of 0.02
 C134-C136 \\sim C143-C141
 with sigma of 0.04
 C134-C135 \\sim C143-C142
 with sigma of 0.02
 C138-C136 \\sim C145-C141
 with sigma of 0.04
 C135-C136 \\sim C142-C141
 with sigma of 0.02
 C139-C137 \\sim C144-C140
 with sigma of 0.04
 C136-C137 \\sim C141-C140
 with sigma of 0.02
 C135-C137 \\sim C142-C140
 with sigma of 0.04
 C133-C139 \\sim C146-C144
 with sigma of 0.04
 C133-C135 \\sim C146-C142
 with sigma of 0.04
 C4-C1 \\sim C4-C1A
 with sigma of 0.02
 C4-C3 \\sim C4-C3A
 with sigma of 0.02
 C4-C2 \\sim C4-C2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C133 \\sim C134 \\sim C139 \\sim C138 \\sim C137 \\sim C136 \\sim C135: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C146 \\sim C143 \\sim C142 \\sim C141 \\sim C140 \\sim C145 \\sim C144: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C2A \\sim C3A \\sim C1A \\sim C4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C3 \\sim C2 \\sim C4 \\sim C1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq,
Uanis(C139) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C146) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C142) \\sim Ueq,
Uanis(C141) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C145) \\sim Ueq,
Uanis(C144) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C146)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C141)=Sof(H141)=Sof(C142)=
 Sof(H142)=Sof(C143)=Sof(C144)=Sof(H144)=Sof(C145)=Sof(H145)=Sof(C140)=
 Sof(H140)=1-FVAR(1)
 Sof(C133)=Sof(H13J)=Sof(H13K)=Sof(H13L)=Sof(C138)=Sof(H138)=Sof(C139)=
 Sof(H139)=Sof(C134)=Sof(C135)=Sof(H135)=Sof(C136)=Sof(H136)=Sof(C137)=
 Sof(H137)=FVAR(1)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C92(H92), C107(H107), C27(H27), C112(H112), C30(H30), C46(H46),
 C26(H26), C41(H41), C81(H81), C96(H96), C10(H10), C32(H32), C128(H128),
 C19(H19), C113(H113), C72(H72), C47(H47), C115(H115), C25(H25), C98(H98),
 C62(H62), C124(H124), C114(H114), C60(H60), C126(H126), C121(H121), C48(H48),
 C80(H80), C49(H49), C76(H76), C78(H78), C90(H90), C6(H6), C79(H79), C122(H122),
  C12(H12), C87(H87), C58(H58), C123(H123), C89(H89), C88(H88), C57(H57),
 C13(H13), C15(H15), C55(H55), C56(H56), C14(H14), C138(H138), C139(H139),
 C135(H135), C136(H136), C137(H137), C141(H141), C142(H142), C144(H144),
 C145(H145), C140(H140)
5.b Fitted hexagon refined as free rotating group:
 C138(C139,C134,C135,C136,C137), C141(C142,C143,C144,C145,C140)
5.c Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C38(H38A,H38B,H38C), C66(H66A,H66B,H66C), C65(H65A,H65B,
 H65C), C103(H10A,H10B,H10C), C102(H10D,H10E,H10F), C69(H69A,H69B,H69C),
 C104(H10G,H10H,H10I), C132(H13A,H13B,H13C), C67(H67A,H67B,H67C), C64(H64A,H64B,
 H64C), C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C131(H13D,H13E,H13F),
 C130(H13G,H13H,H13I), C133(H13J,H13K,H13L), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C),
 C2(H2A,H2B,H2C), C146(H14A,H14B,H14C), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,
 H3AC), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.41179(14) 0.52450(14) 0.62137(14) 0.0382(5) Uani 1 1 d . . . . .
N2 N 0.37263(14) 0.79492(14) 0.48441(14) 0.0383(5) Uani 1 1 d . . . . .
C23 C 0.12961(17) 0.69919(16) 0.71829(17) 0.0346(6) Uani 1 1 d . . . . .
C74 C 0.70957(17) 0.65740(16) 0.39068(17) 0.0345(6) Uani 1 1 d . . . . .
C118 C 0.06734(17) 0.49183(16) 0.75410(18) 0.0357(6) Uani 1 1 d . . . . .
C109 C 0.15661(17) 0.49485(16) 0.71443(17) 0.0347(6) Uani 1 1 d . . . . .
C116 C 0.09415(16) 0.38321(17) 0.88642(17) 0.0357(6) Uani 1 1 d . . . . .
C22 C 0.16643(17) 0.75302(16) 0.63098(17) 0.0350(6) Uani 1 1 d . . . . .
C44 C 0.58517(17) 0.85457(16) 0.40535(17) 0.0349(6) Uani 1 1 d . . . . .
C93 C 0.48120(16) 0.56071(17) 0.55688(18) 0.0360(6) Uani 1 1 d . . . . .
C111 C 0.18092(17) 0.38552(17) 0.84735(18) 0.0373(6) Uani 1 1 d . . . . .
C28 C 0.17834(18) 0.63490(17) 0.76511(18) 0.0383(6) Uani 1 1 d . . . . .
H28 H 0.235923 0.625921 0.738845 0.046 Uiso 1 1 calc R U . . .
C117 C 0.03583(17) 0.44134(17) 0.84023(18) 0.0370(6) Uani 1 1 d . . . . .
C108 C 0.18604(17) 0.54882(17) 0.62901(17) 0.0357(6) Uani 1 1 d . . . . .
C85 C 0.55958(17) 0.64187(16) 0.41854(17) 0.0353(6) Uani 1 1 d . . . . .
C119 C 0.00961(17) 0.54354(17) 0.70810(18) 0.0384(6) Uani 1 1 d . . . . .
C110 C 0.21317(16) 0.44836(16) 0.76382(17) 0.0350(6) Uani 1 1 d . . . . .
C83 C 0.63059(17) 0.56290(16) 0.53204(17) 0.0356(6) Uani 1 1 d . . . . .
C94 C 0.55229(17) 0.53687(17) 0.59012(18) 0.0366(6) Uani 1 1 d . . . . .
C92 C 0.48460(17) 0.61034(17) 0.47459(18) 0.0385(6) Uani 1 1 d . . . . .
H92 H 0.435785 0.623133 0.455965 0.046 Uiso 1 1 calc R U . . .
C42 C 0.52034(17) 0.92709(17) 0.28792(17) 0.0357(6) Uani 1 1 d . . . . .
C84 C 0.63301(17) 0.61947(16) 0.44799(17) 0.0349(6) Uani 1 1 d . . . . .
C82 C 0.71000(17) 0.53322(17) 0.55454(17) 0.0366(6) Uani 1 1 d . . . . .
C105 C 0.29833(17) 0.46583(17) 0.72983(17) 0.0368(6) Uani 1 1 d . . . . .
C39 C 0.50894(17) 0.81963(16) 0.45819(17) 0.0351(6) Uani 1 1 d . . . . .
C24 C 0.04284(18) 0.70754(17) 0.75549(17) 0.0378(6) Uani 1 1 d . . . . .
C40 C 0.44173(17) 0.83634(17) 0.42164(17) 0.0363(6) Uani 1 1 d . . . . .
C18 C 0.11278(17) 0.80224(16) 0.57943(17) 0.0357(6) Uani 1 1 d . . . . .
C125 C 0.12689(18) 0.59782(17) 0.57949(18) 0.0383(6) Uani 1 1 d . . . . .
C106 C 0.32545(16) 0.51810(17) 0.64288(18) 0.0359(6) Uani 1 1 d . . . . .
C52 C 0.66047(16) 0.96020(17) 0.27146(17) 0.0357(6) Uani 1 1 d . . . . .
C100 C 0.43531(17) 0.48320(17) 0.69320(18) 0.0388(6) Uani 1 1 d . . . . .
C43 C 0.58887(17) 0.91217(16) 0.32187(17) 0.0346(6) Uani 1 1 d . . . . .
C9 C -0.01141(17) 0.76786(17) 0.70522(18) 0.0381(6) Uani 1 1 d . . . . .
C107 C 0.27214(17) 0.55752(17) 0.59266(18) 0.0375(6) Uani 1 1 d . . . . .
H107 H 0.293367 0.590055 0.534371 0.045 Uiso 1 1 calc R U . . .
C73 C 0.78369(17) 0.63720(17) 0.41714(18) 0.0380(6) Uani 1 1 d . . . . .
C29 C 0.32736(17) 0.73576(17) 0.62834(17) 0.0375(6) Uani 1 1 d . . . . .
C17 C 0.14576(18) 0.84560(17) 0.49115(18) 0.0388(6) Uani 1 1 d . . . . .
C95 C 0.51926(17) 0.48848(17) 0.68214(18) 0.0371(6) Uani 1 1 d . . . . .
C86 C 0.56431(18) 0.69762(17) 0.33155(18) 0.0386(6) Uani 1 1 d . . . . .
C75 C 0.71159(18) 0.71802(17) 0.30878(18) 0.0385(6) Uani 1 1 d . . . . .
C27 C 0.14542(19) 0.58465(17) 0.84755(18) 0.0408(6) Uani 1 1 d . . . . .
H27 H 0.180123 0.542595 0.878514 0.049 Uiso 1 1 calc R U . . .
C45 C 0.66016(17) 0.83549(17) 0.43475(17) 0.0350(6) Uani 1 1 d . . . . .
C33 C 0.47502(17) 0.77276(17) 0.54890(18) 0.0368(6) Uani 1 1 d . . . . .
C112 C 0.23481(17) 0.32231(18) 0.88850(18) 0.0398(6) Uani 1 1 d . . . . .
H112 H 0.293015 0.320853 0.860668 0.048 Uiso 1 1 calc R U . . .
C7 C -0.03005(18) 0.86791(18) 0.56905(19) 0.0406(6) Uani 1 1 d . . . . .
C120 C 0.04018(17) 0.59641(18) 0.61908(18) 0.0394(6) Uani 1 1 d . . . . .
C8 C 0.02360(17) 0.81158(17) 0.61766(18) 0.0367(6) Uani 1 1 d . . . . .
C99 C 0.37185(17) 0.44627(17) 0.76287(18) 0.0374(6) Uani 1 1 d . . . . .
C34 C 0.39414(17) 0.75997(17) 0.55809(17) 0.0383(6) Uani 1 1 d . . . . .
C30 C 0.34626(18) 0.71484(18) 0.70356(18) 0.0405(6) Uani 1 1 d . . . . .
H30 H 0.304359 0.695836 0.755709 0.049 Uiso 1 1 calc R U . . .
C59 C 0.52801(18) 0.98317(18) 0.20000(18) 0.0398(6) Uani 1 1 d . . . . .
C46 C 0.66893(17) 0.76456(18) 0.50617(18) 0.0394(6) Uani 1 1 d . . . . .
H46 H 0.627739 0.725713 0.533340 0.047 Uiso 1 1 calc R U . . .
C21 C 0.25402(17) 0.75751(17) 0.59486(17) 0.0373(6) Uani 1 1 d . . . . .
C26 C 0.06102(19) 0.59583(18) 0.88529(18) 0.0423(7) Uani 1 1 d . . . . .
H26 H 0.038087 0.562477 0.943015 0.051 Uiso 1 1 calc R U . . .
C41 C 0.44780(17) 0.88681(17) 0.33889(17) 0.0377(6) Uani 1 1 d . . . . .
H41 H 0.402716 0.894255 0.316420 0.045 Uiso 1 1 calc R U . . .
C20 C 0.28451(17) 0.79964(17) 0.50629(18) 0.0386(6) Uani 1 1 d . . . . .
C81 C 0.71620(18) 0.46332(18) 0.62763(19) 0.0433(7) Uani 1 1 d . . . . .
H81 H 0.668742 0.432195 0.661193 0.052 Uiso 1 1 calc R U . . .
C53 C 0.66471(18) 1.01911(18) 0.18858(18) 0.0401(6) Uani 1 1 d . . . . .
C16 C 0.08864(19) 0.89644(18) 0.43996(19) 0.0430(7) Uani 1 1 d . . . . .
C50 C 0.72590(17) 0.88760(18) 0.38939(18) 0.0380(6) Uani 1 1 d . . . . .
C51 C 0.72565(17) 0.95344(17) 0.30661(18) 0.0384(6) Uani 1 1 d . . . . .
C96 C 0.53909(18) 0.45190(18) 0.75951(18) 0.0406(6) Uani 1 1 d . . . . .
H96 H 0.593943 0.453990 0.760569 0.049 Uiso 1 1 calc R U . . .
C10 C -0.09650(19) 0.78199(18) 0.74088(19) 0.0441(7) Uani 1 1 d . . . . .
H10 H -0.119243 0.752771 0.799623 0.053 Uiso 1 1 calc R U . . .
C32 C 0.49007(17) 0.75258(18) 0.62536(17) 0.0395(6) Uani 1 1 d . . . . .
H32 H 0.543525 0.759610 0.625867 0.047 Uiso 1 1 calc R U . . .
C128 C -0.04999(17) 0.44530(18) 0.87814(19) 0.0406(6) Uani 1 1 d . . . . .
H128 H -0.070325 0.412546 0.936509 0.049 Uiso 1 1 calc R U . . .
C19 C 0.23187(18) 0.84041(18) 0.45503(18) 0.0400(6) Uani 1 1 d . . . . .
H19 H 0.254264 0.864645 0.395731 0.048 Uiso 1 1 calc R U . . .
C71 C 0.85748(19) 0.73791(19) 0.28175(19) 0.0444(7) Uani 1 1 d . . . . .
C77 C 0.78403(17) 0.57267(17) 0.49992(18) 0.0389(6) Uani 1 1 d . . . . .
C113 C 0.20622(19) 0.26281(19) 0.9673(2) 0.0461(7) Uani 1 1 d . . . . .
H113 H 0.244370 0.221510 0.993969 0.055 Uiso 1 1 calc R U . . .
C72 C 0.85491(18) 0.67809(18) 0.36223(19) 0.0428(7) Uani 1 1 d . . . . .
H72 H 0.903997 0.664512 0.380587 0.051 Uiso 1 1 calc R U . . .
C47 C 0.73591(18) 0.74956(19) 0.53818(19) 0.0439(7) Uani 1 1 d . . . . .
H47 H 0.740315 0.701524 0.587345 0.053 Uiso 1 1 calc R U . . .
C91 C 0.63650(18) 0.73839(17) 0.27866(18) 0.0397(6) Uani 1 1 d . . . . .
C115 C 0.06610(18) 0.32233(18) 0.96746(19) 0.0431(7) Uani 1 1 d . . . . .
H115 H 0.007795 0.321759 0.995164 0.052 Uiso 1 1 calc R U . . .
C31 C 0.42775(18) 0.72228(19) 0.70098(18) 0.0425(7) Uani 1 1 d . . . . .
C25 C 0.01017(18) 0.65469(18) 0.84001(18) 0.0417(7) Uani 1 1 d . . . . .
H25 H -0.048113 0.659836 0.866210 0.050 Uiso 1 1 calc R U . . .
C98 C 0.39556(17) 0.41020(18) 0.83760(18) 0.0401(6) Uani 1 1 d . . . . .
H98 H 0.355764 0.384361 0.889842 0.048 Uiso 1 1 calc R U . . .
C11 C 0.00410(19) 0.91273(18) 0.47867(19) 0.0435(7) Uani 1 1 d . . . . .
C97 C 0.47884(18) 0.41247(18) 0.83487(19) 0.0412(6) Uani 1 1 d . . . . .
C62 C 0.78840(18) 1.00840(19) 0.25980(19) 0.0430(7) Uani 1 1 d . . . . .
H62 H 0.830619 1.004767 0.284310 0.052 Uiso 1 1 calc R U . . .
C124 C 0.15405(19) 0.6486(2) 0.49385(19) 0.0450(7) Uani 1 1 d . . . . .
H124 H 0.212397 0.649199 0.466353 0.054 Uiso 1 1 calc R U . . .
C101 C 0.50406(18) 0.37058(19) 0.91848(18) 0.0444(7) Uani 1 1 d . . . . .
C114 C 0.12073(19) 0.26308(19) 1.0083(2) 0.0469(7) Uani 1 1 d . . . . .
H114 H 0.100305 0.222968 1.063653 0.056 Uiso 1 1 calc R U . . .
C60 C 0.73021(18) 1.07143(19) 0.14450(19) 0.0441(7) Uani 1 1 d . . . . .
H60 H 0.732346 1.110684 0.088750 0.053 Uiso 1 1 calc R U . . .
C126 C -0.07584(18) 0.54335(19) 0.74945(19) 0.0445(7) Uani 1 1 d . . . . .
H126 H -0.114017 0.577706 0.718151 0.053 Uiso 1 1 calc R U . . .
C54 C 0.59940(19) 1.02696(18) 0.15042(19) 0.0430(7) Uani 1 1 d . . . . .
C121 C -0.01485(19) 0.6475(2) 0.5710(2) 0.0485(7) Uani 1 1 d . . . . .
H121 H -0.073480 0.647374 0.597192 0.058 Uiso 1 1 calc R U . . .
C48 C 0.79687(19) 0.8059(2) 0.4973(2) 0.0483(7) Uani 1 1 d . . . . .
H48 H 0.841188 0.798457 0.520768 0.058 Uiso 1 1 calc R U . . .
C127 C -0.10729(18) 0.49552(19) 0.8337(2) 0.0456(7) Uani 1 1 d . . . . .
C80 C 0.78861(19) 0.4380(2) 0.6527(2) 0.0486(7) Uani 1 1 d . . . . .
H80 H 0.790204 0.391323 0.703790 0.058 Uiso 1 1 calc R U . . .
C49 C 0.79311(18) 0.8719(2) 0.42347(19) 0.0460(7) Uani 1 1 d . . . . .
H49 H 0.836927 0.908062 0.394522 0.055 Uiso 1 1 calc R U . . .
C76 C 0.78519(19) 0.75640(19) 0.25652(18) 0.0440(7) Uani 1 1 d . . . . .
H76 H 0.785710 0.796759 0.201545 0.053 Uiso 1 1 calc R U . . .
C5 C -0.14953(19) 0.83739(19) 0.6936(2) 0.0451(7) Uani 1 1 d . . . . .
C78 C 0.85737(19) 0.54561(19) 0.5271(2) 0.0472(7) Uani 1 1 d . . . . .
H78 H 0.906970 0.572878 0.491973 0.057 Uiso 1 1 calc R U . . .
C90 C 0.6367(2) 0.79640(19) 0.19682(19) 0.0469(7) Uani 1 1 d . . . . .
H90 H 0.684404 0.826893 0.161891 0.056 Uiso 1 1 calc R U . . .
C6 C -0.11493(19) 0.8795(2) 0.6091(2) 0.0474(7) Uani 1 1 d . . . . .
H6 H -0.150072 0.918130 0.576194 0.057 Uiso 1 1 calc R U . . .
C61 C 0.79191(19) 1.06807(19) 0.1791(2) 0.0457(7) Uani 1 1 d . . . . .
C70 C 0.9390(2) 0.7794(2) 0.22426(19) 0.0495(8) Uani 1 1 d . . . . .
C79 C 0.85915(19) 0.4812(2) 0.6027(2) 0.0514(8) Uani 1 1 d . . . . .
H79 H 0.908537 0.466217 0.620746 0.062 Uiso 1 1 calc R U . . .
C35 C 0.44735(19) 0.7023(2) 0.78364(19) 0.0507(8) Uani 1 1 d . . . . .
C122 C 0.0137(2) 0.6972(2) 0.4878(2) 0.0508(8) Uani 1 1 d . . . . .
H122 H -0.024835 0.731587 0.456936 0.061 Uiso 1 1 calc R U . . .
C12 C -0.0453(2) 0.9716(2) 0.4279(2) 0.0514(8) Uani 1 1 d . . . . .
H12 H -0.101655 0.985151 0.453586 0.062 Uiso 1 1 calc R U . . .
C63 C 0.8618(2) 1.1275(2) 0.1326(2) 0.0515(8) Uani 1 1 d . . . . .
C87 C 0.4958(2) 0.71238(19) 0.2982(2) 0.0465(7) Uani 1 1 d . . . . .
H87 H 0.446824 0.683933 0.332904 0.056 Uiso 1 1 calc R U . . .
C58 C 0.46508(19) 0.9933(2) 0.16158(19) 0.0475(7) Uani 1 1 d . . . . .
H58 H 0.415868 0.964691 0.194492 0.057 Uiso 1 1 calc R U . . .
C123 C 0.0987(2) 0.6975(2) 0.4484(2) 0.0498(8) Uani 1 1 d . . . . .
H123 H 0.118772 0.731384 0.390268 0.060 Uiso 1 1 calc R U . . .
C89 C 0.5690(2) 0.8100(2) 0.1662(2) 0.0505(8) Uani 1 1 d . . . . .
H89 H 0.570416 0.848806 0.110421 0.061 Uiso 1 1 calc R U . . .
C88 C 0.4988(2) 0.7664(2) 0.2175(2) 0.0521(8) Uani 1 1 d . . . . .
H88 H 0.452714 0.774237 0.196272 0.063 Uiso 1 1 calc R U . . .
C4 C -0.2434(2) 0.8500(2) 0.7359(2) 0.0524(8) Uani 1 1 d D U . . .
C57 C 0.4731(2) 1.0430(2) 0.0785(2) 0.0524(8) Uani 1 1 d . . . . .
H57 H 0.429474 1.049170 0.054621 0.063 Uiso 1 1 calc R U . . .
C68 C 0.9617(2) 0.8273(2) 0.2623(2) 0.0569(9) Uani 1 1 d . . . . .
H68A H 0.969059 0.789697 0.317750 0.085 Uiso 1 1 calc R U . . .
H68B H 0.916652 0.869908 0.267910 0.085 Uiso 1 1 calc R U . . .
H68C H 1.013922 0.853304 0.225704 0.085 Uiso 1 1 calc R U . . .
C129 C -0.20107(19) 0.4964(2) 0.8795(2) 0.0583(9) Uani 1 1 d . . . . .
C13 C -0.0146(2) 1.0096(2) 0.3430(2) 0.0602(9) Uani 1 1 d . . . . .
H13 H -0.048506 1.051114 0.310548 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1174(2) 0.9333(2) 0.3518(2) 0.0546(8) Uani 1 1 d . . . . .
H15 H 0.173411 0.920219 0.324830 0.065 Uiso 1 1 calc R U . . .
C55 C 0.6063(2) 1.0770(2) 0.0648(2) 0.0534(8) Uani 1 1 d . . . . .
H55 H 0.654739 1.106606 0.030942 0.064 Uiso 1 1 calc R U . . .
C56 C 0.5450(2) 1.0843(2) 0.0292(2) 0.0556(8) Uani 1 1 d . . . . .
H56 H 0.551691 1.117375 -0.029009 0.067 Uiso 1 1 calc R U . . .
C38 C 0.5338(2) 0.6567(2) 0.7835(2) 0.0565(8) Uani 1 1 d . . . . .
H38A H 0.545103 0.642885 0.836721 0.085 Uiso 1 1 calc R U . . .
H38B H 0.576243 0.691881 0.736877 0.085 Uiso 1 1 calc R U . . .
H38C H 0.535591 0.605973 0.776907 0.085 Uiso 1 1 calc R U . . .
C14 C 0.0664(2) 0.9878(2) 0.3038(2) 0.0610(9) Uani 1 1 d . . . . .
H14 H 0.086328 1.010341 0.244248 0.073 Uiso 1 1 calc R U . . .
C66 C 0.9470(2) 1.0784(2) 0.1227(3) 0.0635(9) Uani 1 1 d . . . . .
H66A H 0.951484 1.049833 0.087556 0.095 Uiso 1 1 calc R U . . .
H66B H 0.952454 1.037973 0.178041 0.095 Uiso 1 1 calc R U . . .
H66C H 0.991664 1.116082 0.096027 0.095 Uiso 1 1 calc R U . . .
C65 C 0.8551(2) 1.1777(2) 0.1820(3) 0.0641(10) Uani 1 1 d . . . . .
H65A H 0.901056 1.214101 0.153714 0.096 Uiso 1 1 calc R U . . .
H65B H 0.858608 1.140380 0.238920 0.096 Uiso 1 1 calc R U . . .
H65C H 0.801402 1.210985 0.184942 0.096 Uiso 1 1 calc R U . . .
C103 C 0.5905(2) 0.3239(3) 0.9055(2) 0.0686(10) Uani 1 1 d . . . . .
H10A H 0.603155 0.292374 0.959715 0.103 Uiso 1 1 calc R U . . .
H10B H 0.632997 0.363245 0.867445 0.103 Uiso 1 1 calc R U . . .
H10C H 0.590637 0.286123 0.881148 0.103 Uiso 1 1 calc R U . . .
C102 C 0.5052(3) 0.4351(2) 0.9470(2) 0.0734(11) Uani 1 1 d . . . . .
H10D H 0.544919 0.475449 0.903376 0.110 Uiso 1 1 calc R U . . .
H10E H 0.522491 0.409109 0.998909 0.110 Uiso 1 1 calc R U . . .
H10F H 0.449082 0.463042 0.957214 0.110 Uiso 1 1 calc R U . . .
C69 C 1.0088(2) 0.7146(3) 0.2131(3) 0.0775(12) Uani 1 1 d . . . . .
H69A H 0.991672 0.681487 0.192397 0.116 Uiso 1 1 calc R U . . .
H69B H 1.020465 0.678852 0.267117 0.116 Uiso 1 1 calc R U . . .
H69C H 1.059339 0.741548 0.172465 0.116 Uiso 1 1 calc R U . . .
C104 C 0.4430(2) 0.3072(3) 0.9882(2) 0.0709(11) Uani 1 1 d . . . . .
H10G H 0.462944 0.279861 1.038594 0.106 Uiso 1 1 calc R U . . .
H10H H 0.439611 0.266071 0.969318 0.106 Uiso 1 1 calc R U . . .
H10I H 0.387356 0.335183 1.001271 0.106 Uiso 1 1 calc R U . . .
C132 C -0.2550(2) 0.5436(3) 0.8191(3) 0.0760(12) Uani 1 1 d . . . . .
H13A H -0.244261 0.518638 0.779375 0.114 Uiso 1 1 calc R U . . .
H13B H -0.241191 0.601168 0.788194 0.114 Uiso 1 1 calc R U . . .
H13C H -0.314340 0.541269 0.850874 0.114 Uiso 1 1 calc R U . . .
C67 C 0.9289(3) 0.8414(3) 0.1371(2) 0.0845(14) Uani 1 1 d . . . . .
H67A H 0.882593 0.882637 0.143722 0.127 Uiso 1 1 calc R U . . .
H67B H 0.916866 0.812146 0.109417 0.127 Uiso 1 1 calc R U . . .
H67C H 0.980825 0.868854 0.102896 0.127 Uiso 1 1 calc R U . . .
C64 C 0.8544(3) 1.1887(3) 0.0452(2) 0.0734(11) Uani 1 1 d . . . . .
H64A H 0.799791 1.220318 0.050303 0.110 Uiso 1 1 calc R U . . .
H64B H 0.859501 1.158633 0.011305 0.110 Uiso 1 1 calc R U . . .
H64C H 0.899072 1.226354 0.018132 0.110 Uiso 1 1 calc R U . . .
C37 C 0.4465(4) 0.7826(3) 0.7903(3) 0.1017(19) Uani 1 1 d . . . . .
H37A H 0.488628 0.816791 0.742128 0.153 Uiso 1 1 calc R U . . .
H37B H 0.459236 0.770578 0.842363 0.153 Uiso 1 1 calc R U . . .
H37C H 0.390920 0.812180 0.790771 0.153 Uiso 1 1 calc R U . . .
C36 C 0.3841(3) 0.6479(4) 0.8590(2) 0.112(2) Uani 1 1 d . . . . .
H36A H 0.404662 0.625701 0.908716 0.168 Uiso 1 1 calc R U . . .
H36B H 0.375921 0.602389 0.848567 0.168 Uiso 1 1 calc R U . . .
H36C H 0.330604 0.680430 0.868458 0.168 Uiso 1 1 calc R U . . .
C131 C -0.2170(3) 0.5366(4) 0.9395(3) 0.1028(18) Uani 1 1 d . . . . .
H13D H -0.181162 0.507685 0.977375 0.154 Uiso 1 1 calc R U . . .
H13E H -0.275912 0.533592 0.972447 0.154 Uiso 1 1 calc R U . . .
H13F H -0.204151 0.594399 0.907469 0.154 Uiso 1 1 calc R U . . .
C130 C -0.2272(2) 0.4092(3) 0.9274(4) 0.112(2) Uani 1 1 d . . . . .
H13G H -0.196936 0.378011 0.970086 0.168 Uiso 1 1 calc R U . . .
H13H H -0.213939 0.382904 0.888367 0.168 Uiso 1 1 calc R U . . .
H13I H -0.287595 0.410016 0.954604 0.168 Uiso 1 1 calc R U . . .
C133 C 0.1976(8) 1.0255(6) 0.0370(8) 0.108(4) Uani 0.608(6) 1 d D U P A 1
H13J H 0.248905 1.047891 -0.006415 0.162 Uiso 0.608(6) 1 calc R U P A 1
H13K H 0.168853 1.064561 0.062153 0.162 Uiso 0.608(6) 1 calc R U P A 1
H13L H 0.160683 1.016278 0.011731 0.162 Uiso 0.608(6) 1 calc R U P A 1
C1 C -0.2874(4) 0.9224(5) 0.6755(6) 0.074(2) Uani 0.608(11) 1 d D U P B 1
H1A H -0.345654 0.931538 0.705825 0.111 Uiso 0.608(11) 1 calc R U P B 1
H1B H -0.286452 0.909626 0.629279 0.111 Uiso 0.608(11) 1 calc R U P B 1
H1C H -0.258295 0.972285 0.652782 0.111 Uiso 0.608(11) 1 calc R U P B 1
C3 C -0.2534(4) 0.8663(7) 0.8110(5) 0.072(2) Uani 0.608(11) 1 d D U P B 1
H3A H -0.227971 0.917331 0.792809 0.109 Uiso 0.608(11) 1 calc R U P B 1
H3B H -0.225738 0.820347 0.849968 0.109 Uiso 0.608(11) 1 calc R U P B 1
H3C H -0.313169 0.872018 0.839304 0.109 Uiso 0.608(11) 1 calc R U P B 1
C2 C -0.2848(4) 0.7731(5) 0.7612(6) 0.071(2) Uani 0.608(11) 1 d D U P B 1
H2A H -0.345603 0.782563 0.782011 0.106 Uiso 0.608(11) 1 calc R U P B 1
H2B H -0.263692 0.726972 0.805656 0.106 Uiso 0.608(11) 1 calc R U P B 1
H2C H -0.271879 0.760154 0.712496 0.106 Uiso 0.608(11) 1 calc R U P B 1
C138 C 0.2918(4) 0.8660(4) 0.2092(4) 0.081(2) Uani 0.608(6) 1 d DG U P A 1
H138 H 0.326601 0.863121 0.241070 0.098 Uiso 0.608(6) 1 calc R U P A 1
C139 C 0.2703(4) 0.9416(3) 0.1498(4) 0.089(3) Uani 0.608(6) 1 d DG U P A 1
H139 H 0.290518 0.990409 0.141074 0.106 Uiso 0.608(6) 1 calc R U P A 1
C134 C 0.2193(4) 0.9459(3) 0.1031(3) 0.0750(19) Uani 0.608(6) 1 d DG U P A 1
C135 C 0.1898(3) 0.8745(3) 0.1158(4) 0.084(2) Uani 0.608(6) 1 d DG U P A 1
H135 H 0.154958 0.877449 0.083916 0.101 Uiso 0.608(6) 1 calc R U P A 1
C136 C 0.2112(4) 0.7989(3) 0.1752(5) 0.093(2) Uani 0.608(6) 1 d DG U P A 1
H136 H 0.191040 0.750161 0.183911 0.112 Uiso 0.608(6) 1 calc R U P A 1
C137 C 0.2622(4) 0.7947(3) 0.2219(4) 0.088(3) Uani 0.608(6) 1 d DG U P A 1
H137 H 0.276862 0.742996 0.262488 0.105 Uiso 0.608(6) 1 calc R U P A 1
C146 C 0.2404(13) 0.8042(8) 0.2139(10) 0.100(6) Uani 0.392(6) 1 d D U P A 2
H14A H 0.271469 0.765598 0.188681 0.151 Uiso 0.392(6) 1 calc R U P A 2
H14B H 0.186505 0.783046 0.252114 0.151 Uiso 0.392(6) 1 calc R U P A 2
H14C H 0.273021 0.810064 0.245226 0.151 Uiso 0.392(6) 1 calc R U P A 2
C141 C 0.1584(6) 0.9769(6) 0.0393(6) 0.082(3) Uani 0.392(6) 1 d DG U P A 2
H141 H 0.121391 0.985901 0.007148 0.098 Uiso 0.392(6) 1 calc R U P A 2
C142 C 0.1717(5) 0.8987(5) 0.0997(6) 0.084(3) Uani 0.392(6) 1 d DG U P A 2
H142 H 0.143880 0.854184 0.108756 0.100 Uiso 0.392(6) 1 calc R U P A 2
C143 C 0.2259(6) 0.8855(4) 0.1468(5) 0.079(3) Uani 0.392(6) 1 d DG U P A 2
C144 C 0.2666(5) 0.9506(5) 0.1335(5) 0.073(3) Uani 0.392(6) 1 d DG U P A 2
H144 H 0.303597 0.941579 0.165654 0.088 Uiso 0.392(6) 1 calc R U P A 2
C145 C 0.2533(6) 1.0288(4) 0.0731(6) 0.082(3) Uani 0.392(6) 1 d DG U P A 2
H145 H 0.281109 1.073296 0.064047 0.098 Uiso 0.392(6) 1 calc R U P A 2
C140 C 0.1991(7) 1.0420(4) 0.0260(6) 0.081(4) Uani 0.392(6) 1 d DG U P A 2
H140 H 0.190007 1.095458 -0.015207 0.097 Uiso 0.392(6) 1 calc R U P A 2
C2A C -0.2693(7) 0.8090(11) 0.8332(7) 0.085(4) Uani 0.392(11) 1 d D U P B 2
H2AA H -0.238293 0.830913 0.854072 0.127 Uiso 0.392(11) 1 calc R U P B 2
H2AB H -0.256497 0.749304 0.852537 0.127 Uiso 0.392(11) 1 calc R U P B 2
H2AC H -0.329577 0.821006 0.854480 0.127 Uiso 0.392(11) 1 calc R U P B 2
C3A C -0.2735(7) 0.9405(6) 0.7073(9) 0.067(3) Uani 0.392(11) 1 d D U P B 2
H3AA H -0.260942 0.966295 0.645897 0.100 Uiso 0.392(11) 1 calc R U P B 2
H3AB H -0.244932 0.967573 0.725358 0.100 Uiso 0.392(11) 1 calc R U P B 2
H3AC H -0.334106 0.946118 0.732040 0.100 Uiso 0.392(11) 1 calc R U P B 2
C1A C -0.2929(7) 0.8105(8) 0.7075(10) 0.069(3) Uani 0.392(11) 1 d D U P B 2
H1AA H -0.352365 0.812061 0.738359 0.104 Uiso 0.392(11) 1 calc R U P B 2
H1AB H -0.270977 0.753138 0.719222 0.104 Uiso 0.392(11) 1 calc R U P B 2
H1AC H -0.286705 0.841304 0.647164 0.104 Uiso 0.392(11) 1 calc R U P B 2


_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 C93 1.390(4) . ?
N1 C106 1.403(3) . ?
N1 C100 1.353(4) . ?
N2 C40 1.405(4) . ?
N2 C34 1.365(4) . ?
N2 C20 1.408(4) . ?
C23 C22 1.458(4) . ?
C23 C28 1.401(4) . ?
C23 C24 1.409(4) . ?
C74 C84 1.448(4) . ?
C74 C73 1.423(4) . ?
C74 C75 1.414(4) . ?
C118 C109 1.447(4) . ?
C118 C117 1.413(4) . ?
C118 C119 1.422(4) . ?
C109 C108 1.415(4) . ?
C109 C110 1.424(4) . ?
C116 C111 1.407(4) . ?
C116 C117 1.464(4) . ?
C116 C115 1.400(4) . ?
C22 C18 1.420(4) . ?
C22 C21 1.416(4) . ?
C44 C39 1.409(4) . ?
C44 C43 1.415(4) . ?
C44 C45 1.469(4) . ?
C93 C94 1.439(4) . ?
C93 C92 1.368(4) . ?
C111 C110 1.454(4) . ?
C111 C112 1.405(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.369(4) . ?
C117 C128 1.391(4) . ?
C108 C125 1.467(4) . ?
C108 C107 1.401(4) . ?
C85 C92 1.386(4) . ?
C85 C84 1.438(4) . ?
C85 C86 1.454(4) . ?
C119 C120 1.459(4) . ?
C119 C126 1.395(4) . ?
C110 C105 1.414(4) . ?
C83 C94 1.415(4) . ?
C83 C84 1.423(4) . ?
C83 C82 1.468(4) . ?
C94 C95 1.489(4) . ?
C92 H92 0.9500 . ?
C42 C43 1.428(4) . ?
C42 C59 1.461(4) . ?
C42 C41 1.391(4) . ?
C82 C81 1.398(4) . ?
C82 C77 1.415(4) . ?
C105 C106 1.423(4) . ?
C105 C99 1.483(4) . ?
C39 C40 1.432(4) . ?
C39 C33 1.469(4) . ?
C24 C9 1.466(4) . ?
C24 C25 1.406(4) . ?
C40 C41 1.370(4) . ?
C18 C17 1.424(4) . ?
C18 C8 1.450(4) . ?
C125 C120 1.408(4) . ?
C125 C124 1.399(4) . ?
C106 C107 1.376(4) . ?
C52 C43 1.442(4) . ?
C52 C53 1.412(4) . ?
C52 C51 1.426(4) . ?
C100 C95 1.392(4) . ?
C100 C99 1.370(4) . ?
C9 C8 1.419(4) . ?
C9 C10 1.394(4) . ?
C107 H107 0.9500 . ?
C73 C77 1.456(4) . ?
C73 C72 1.391(4) . ?
C29 C34 1.371(4) . ?
C29 C30 1.404(4) . ?
C29 C21 1.480(4) . ?
C17 C16 1.465(4) . ?
C17 C19 1.391(4) . ?
C95 C96 1.410(4) . ?
C86 C91 1.396(4) . ?
C86 C87 1.421(4) . ?
C75 C91 1.475(4) . ?
C75 C76 1.395(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(4) . ?
C45 C46 1.399(4) . ?
C45 C50 1.403(4) . ?
C33 C34 1.387(4) . ?
C33 C32 1.397(4) . ?
C112 H112 0.9500 . ?
C112 C113 1.367(4) . ?
C7 C8 1.420(4) . ?
C7 C11 1.459(4) . ?
C7 C6 1.401(4) . ?
C120 C121 1.406(4) . ?
C99 C98 1.401(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.406(4) . ?
C59 C54 1.401(4) . ?
C59 C58 1.416(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(4) . ?
C21 C20 1.421(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.372(4) . ?
C41 H41 0.9500 . ?
C20 C19 1.383(4) . ?
C81 H81 0.9500 . ?
C81 C80 1.377(4) . ?
C53 C60 1.401(4) . ?
C53 C54 1.461(4) . ?
C16 C11 1.407(4) . ?
C16 C15 1.406(4) . ?
C50 C51 1.463(4) . ?
C50 C49 1.406(4) . ?
C51 C62 1.397(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.402(4) . ?
C10 H10 0.9500 . ?
C10 C5 1.395(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.395(4) . ?
C128 H128 0.9500 . ?
C128 C127 1.395(4) . ?
C19 H19 0.9500 . ?
C71 C72 1.389(4) . ?
C71 C76 1.384(4) . ?
C71 C70 1.537(4) . ?
C77 C78 1.411(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.395(4) . ?
C72 H72 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.391(4) . ?
C91 C90 1.405(4) . ?
C115 H115 0.9500 . ?
C115 C114 1.381(4) . ?
C31 C35 1.546(4) . ?
C25 H25 0.9500 . ?
C98 H98 0.9500 . ?
C98 C97 1.410(4) . ?
C11 C12 1.406(4) . ?
C97 C101 1.555(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.388(4) . ?
C124 H124 0.9500 . ?
C124 C123 1.375(4) . ?
C101 C103 1.531(5) . ?
C101 C102 1.500(5) . ?
C101 C104 1.534(5) . ?
C114 H114 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.384(4) . ?
C126 H126 0.9500 . ?
C126 C127 1.378(4) . ?
C54 C55 1.409(4) . ?
C121 H121 0.9500 . ?
C121 C122 1.366(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.368(4) . ?
C127 C129 1.533(4) . ?
C80 H80 0.9500 . ?
C80 C79 1.386(4) . ?
C49 H49 0.9500 . ?
C76 H76 0.9500 . ?
C5 C6 1.373(5) . ?
C5 C4 1.540(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.369(4) . ?
C90 H90 0.9500 . ?
C90 C89 1.382(4) . ?
C6 H6 0.9500 . ?
C61 C63 1.535(4) . ?
C70 C68 1.517(5) . ?
C70 C69 1.514(5) . ?
C70 C67 1.542(5) . ?
C79 H79 0.9500 . ?
C35 C38 1.523(4) . ?
C35 C37 1.523(6) . ?
C35 C36 1.514(5) . ?
C122 H122 0.9500 . ?
C122 C123 1.382(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.361(5) . ?
C63 C66 1.529(5) . ?
C63 C65 1.529(5) . ?
C63 C64 1.529(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.362(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.367(4) . ?
C123 H123 0.9500 . ?
C89 H89 0.9500 . ?
C89 C88 1.387(5) . ?
C88 H88 0.9500 . ?
C4 C1 1.538(7) . ?
C4 C3 1.503(8) . ?
C4 C2 1.515(7) . ?
C4 C2A 1.550(11) . ?
C4 C3A 1.514(11) . ?
C4 C1A 1.556(10) . ?
C57 H57 0.9500 . ?
C57 C56 1.387(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C129 C132 1.525(5) . ?
C129 C131 1.516(7) . ?
C129 C130 1.512(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.373(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.370(5) . ?
C56 H56 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C14 H14 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C130 H13G 0.9800 . ?
C130 H13H 0.9800 . ?
C130 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C133 C134 1.488(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C138 H138 0.9500 . ?
C138 C139 1.3900 . ?
C138 C137 1.3900 . ?
C139 H139 0.9500 . ?
C139 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C136 1.3900 . ?
C136 H136 0.9500 . ?
C136 C137 1.3900 . ?
C137 H137 0.9500 . ?
C146 H14A 0.9800 . ?
C146 H14B 0.9800 . ?
C146 H14C 0.9800 . ?
C146 C143 1.482(12) . ?
C141 H141 0.9500 . ?
C141 C142 1.3900 . ?
C141 C140 1.3900 . ?
C142 H142 0.9500 . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C140 1.3900 . ?
C140 H140 0.9500 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?

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
C93 N1 C106 144.8(2) . . ?
C100 N1 C93 108.0(2) . . ?
C100 N1 C106 107.0(2) . . ?
C40 N2 C20 141.5(2) . . ?
C34 N2 C40 106.5(2) . . ?
C34 N2 C20 106.4(2) . . ?
C28 C23 C22 121.0(2) . . ?
C28 C23 C24 118.6(3) . . ?
C24 C23 C22 120.3(2) . . ?
C73 C74 C84 120.5(2) . . ?
C75 C74 C84 121.1(2) . . ?
C75 C74 C73 118.4(2) . . ?
C117 C118 C109 120.9(2) . . ?
C117 C118 C119 118.6(2) . . ?
C119 C118 C109 120.4(3) . . ?
C108 C109 C118 119.4(2) . . ?
C108 C109 C110 121.1(2) . . ?
C110 C109 C118 119.3(2) . . ?
C111 C116 C117 119.5(2) . . ?
C115 C116 C111 118.5(3) . . ?
C115 C116 C117 121.9(2) . . ?
C18 C22 C23 119.1(2) . . ?
C21 C22 C23 122.6(2) . . ?
C21 C22 C18 118.3(2) . . ?
C39 C44 C43 118.9(2) . . ?
C39 C44 C45 122.3(2) . . ?
C43 C44 C45 118.8(2) . . ?
N1 C93 C94 108.7(2) . . ?
C92 C93 N1 127.5(2) . . ?
C92 C93 C94 123.9(3) . . ?
C116 C111 C110 120.6(2) . . ?
C112 C111 C116 118.3(3) . . ?
C112 C111 C110 120.9(2) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 C23 121.9(3) . . ?
C27 C28 H28 119.0 . . ?
C118 C117 C116 118.9(2) . . ?
C128 C117 C118 119.4(3) . . ?
C128 C117 C116 121.6(3) . . ?
C109 C108 C125 120.5(2) . . ?
C107 C108 C109 119.5(2) . . ?
C107 C108 C125 120.0(3) . . ?
C92 C85 C84 118.9(2) . . ?
C92 C85 C86 121.0(2) . . ?
C84 C85 C86 120.1(2) . . ?
C118 C119 C120 119.9(2) . . ?
C126 C119 C118 119.1(3) . . ?
C126 C119 C120 121.0(3) . . ?
C109 C110 C111 118.7(2) . . ?
C105 C110 C109 118.6(2) . . ?
C105 C110 C111 122.7(2) . . ?
C94 C83 C84 118.9(2) . . ?
C94 C83 C82 122.7(2) . . ?
C84 C83 C82 118.3(2) . . ?
C93 C94 C95 105.7(2) . . ?
C83 C94 C93 116.9(2) . . ?
C83 C94 C95 137.4(2) . . ?
C93 C92 C85 119.7(3) . . ?
C93 C92 H92 120.1 . . ?
C85 C92 H92 120.1 . . ?
C43 C42 C59 119.6(2) . . ?
C41 C42 C43 119.3(2) . . ?
C41 C42 C59 121.1(2) . . ?
C85 C84 C74 118.5(2) . . ?
C83 C84 C74 120.3(2) . . ?
C83 C84 C85 121.2(2) . . ?
C81 C82 C83 121.6(2) . . ?
C81 C82 C77 117.9(2) . . ?
C77 C82 C83 120.4(2) . . ?
C110 C105 C106 117.5(2) . . ?
C110 C105 C99 136.1(3) . . ?
C106 C105 C99 106.4(2) . . ?
C44 C39 C40 117.9(2) . . ?
C44 C39 C33 135.3(2) . . ?
C40 C39 C33 106.5(2) . . ?
C23 C24 C9 119.9(2) . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 C9 121.7(3) . . ?
N2 C40 C39 108.7(2) . . ?
C41 C40 N2 128.5(2) . . ?
C41 C40 C39 122.8(2) . . ?
C22 C18 C17 120.9(2) . . ?
C22 C18 C8 119.5(2) . . ?
C17 C18 C8 119.5(2) . . ?
C120 C125 C108 119.6(3) . . ?
C124 C125 C108 121.9(3) . . ?
C124 C125 C120 118.4(3) . . ?
N1 C106 C105 108.3(2) . . ?
C107 C106 N1 128.1(3) . . ?
C107 C106 C105 123.5(2) . . ?
C53 C52 C43 120.9(2) . . ?
C53 C52 C51 118.5(2) . . ?
C51 C52 C43 120.4(2) . . ?
N1 C100 C95 113.4(3) . . ?
N1 C100 C99 114.2(2) . . ?
C99 C100 C95 132.4(3) . . ?
C44 C43 C42 120.9(2) . . ?
C44 C43 C52 120.0(2) . . ?
C42 C43 C52 119.0(2) . . ?
C8 C9 C24 118.9(2) . . ?
C10 C9 C24 121.7(3) . . ?
C10 C9 C8 119.4(3) . . ?
C108 C107 H107 120.6 . . ?
C106 C107 C108 118.8(3) . . ?
C106 C107 H107 120.6 . . ?
C74 C73 C77 119.3(2) . . ?
C72 C73 C74 119.1(3) . . ?
C72 C73 C77 121.5(3) . . ?
C34 C29 C30 114.2(2) . . ?
C34 C29 C21 104.2(2) . . ?
C30 C29 C21 140.0(3) . . ?
C18 C17 C16 119.5(3) . . ?
C19 C17 C18 119.5(3) . . ?
C19 C17 C16 121.0(3) . . ?
C100 C95 C94 104.0(2) . . ?
C100 C95 C96 111.5(3) . . ?
C96 C95 C94 144.3(3) . . ?
C91 C86 C85 120.6(3) . . ?
C91 C86 C87 118.2(3) . . ?
C87 C86 C85 121.2(3) . . ?
C74 C75 C91 119.6(2) . . ?
C76 C75 C74 119.7(3) . . ?
C76 C75 C91 120.6(3) . . ?
C28 C27 H27 120.4 . . ?
C28 C27 C26 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
C46 C45 C44 121.3(2) . . ?
C46 C45 C50 118.7(2) . . ?
C50 C45 C44 119.9(2) . . ?
C34 C33 C39 104.3(2) . . ?
C34 C33 C32 112.9(3) . . ?
C32 C33 C39 141.1(3) . . ?
C111 C112 H112 118.9 . . ?
C113 C112 C111 122.1(3) . . ?
C113 C112 H112 118.9 . . ?
C8 C7 C11 119.6(3) . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 C11 121.3(3) . . ?
C125 C120 C119 119.9(2) . . ?
C121 C120 C119 121.7(3) . . ?
C121 C120 C125 118.4(3) . . ?
C9 C8 C18 120.8(2) . . ?
C9 C8 C7 118.5(3) . . ?
C7 C8 C18 120.7(3) . . ?
C100 C99 C105 103.9(2) . . ?
C100 C99 C98 113.4(2) . . ?
C98 C99 C105 142.5(3) . . ?
N2 C34 C29 113.9(2) . . ?
N2 C34 C33 113.7(2) . . ?
C29 C34 C33 130.4(3) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C54 C59 C42 120.7(3) . . ?
C54 C59 C58 117.9(3) . . ?
C58 C59 C42 121.4(3) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.7(3) . . ?
C47 C46 H46 119.2 . . ?
C22 C21 C29 134.9(3) . . ?
C22 C21 C20 118.3(2) . . ?
C20 C21 C29 106.4(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C42 C41 H41 120.2 . . ?
C40 C41 C42 119.6(2) . . ?
C40 C41 H41 120.2 . . ?
N2 C20 C21 108.5(2) . . ?
C19 C20 N2 128.9(3) . . ?
C19 C20 C21 122.5(3) . . ?
C82 C81 H81 118.8 . . ?
C80 C81 C82 122.4(3) . . ?
C80 C81 H81 118.8 . . ?
C52 C53 C54 119.8(2) . . ?
C60 C53 C52 119.7(3) . . ?
C60 C53 C54 120.5(3) . . ?
C11 C16 C17 120.2(3) . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 C11 118.4(3) . . ?
C45 C50 C51 120.0(2) . . ?
C45 C50 C49 118.4(3) . . ?
C49 C50 C51 121.6(3) . . ?
C52 C51 C50 118.8(2) . . ?
C62 C51 C52 118.9(3) . . ?
C62 C51 C50 122.3(3) . . ?
C95 C96 H96 119.6 . . ?
C97 C96 C95 120.8(3) . . ?
C97 C96 H96 119.6 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C5 122.5(3) . . ?
C5 C10 H10 118.7 . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C117 C128 H128 118.8 . . ?
C117 C128 C127 122.5(3) . . ?
C127 C128 H128 118.8 . . ?
C17 C19 H19 120.3 . . ?
C20 C19 C17 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C72 C71 C70 119.9(3) . . ?
C76 C71 C72 117.4(3) . . ?
C76 C71 C70 122.7(3) . . ?
C82 C77 C73 119.9(2) . . ?
C78 C77 C82 118.1(3) . . ?
C78 C77 C73 121.9(3) . . ?
C112 C113 H113 120.2 . . ?
C112 C113 C114 119.6(3) . . ?
C114 C113 H113 120.2 . . ?
C73 C72 H72 118.5 . . ?
C71 C72 C73 122.9(3) . . ?
C71 C72 H72 118.5 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(3) . . ?
C48 C47 H47 120.5 . . ?
C86 C91 C75 119.5(3) . . ?
C86 C91 C90 119.1(3) . . ?
C90 C91 C75 121.4(3) . . ?
C116 C115 H115 119.0 . . ?
C114 C115 C116 121.9(3) . . ?
C114 C115 H115 119.0 . . ?
C30 C31 C35 119.2(3) . . ?
C32 C31 C30 121.9(3) . . ?
C32 C31 C35 118.8(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C99 C98 H98 120.2 . . ?
C99 C98 C97 119.6(3) . . ?
C97 C98 H98 120.2 . . ?
C16 C11 C7 119.7(3) . . ?
C12 C11 C7 122.1(3) . . ?
C12 C11 C16 118.2(3) . . ?
C96 C97 C98 122.2(3) . . ?
C96 C97 C101 119.2(2) . . ?
C98 C97 C101 118.7(3) . . ?
C51 C62 H62 118.5 . . ?
C61 C62 C51 123.1(3) . . ?
C61 C62 H62 118.5 . . ?
C125 C124 H124 119.1 . . ?
C123 C124 C125 121.9(3) . . ?
C123 C124 H124 119.1 . . ?
C103 C101 C97 109.9(3) . . ?
C103 C101 C104 106.7(3) . . ?
C102 C101 C97 109.2(3) . . ?
C102 C101 C103 110.3(3) . . ?
C102 C101 C104 108.7(3) . . ?
C104 C101 C97 112.1(2) . . ?
C113 C114 H114 120.4 . . ?
C115 C114 C113 119.2(3) . . ?
C115 C114 H114 120.4 . . ?
C53 C60 H60 118.8 . . ?
C61 C60 C53 122.5(3) . . ?
C61 C60 H60 118.8 . . ?
C119 C126 H126 118.6 . . ?
C127 C126 C119 122.9(3) . . ?
C127 C126 H126 118.6 . . ?
C59 C54 C53 119.3(3) . . ?
C59 C54 C55 118.9(3) . . ?
C55 C54 C53 121.9(3) . . ?
C120 C121 H121 119.1 . . ?
C122 C121 C120 121.8(3) . . ?
C122 C121 H121 119.1 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C128 C127 C129 119.6(3) . . ?
C126 C127 C128 117.4(3) . . ?
C126 C127 C129 122.9(3) . . ?
C81 C80 H80 120.4 . . ?
C81 C80 C79 119.3(3) . . ?
C79 C80 H80 120.4 . . ?
C50 C49 H49 119.2 . . ?
C48 C49 C50 121.5(3) . . ?
C48 C49 H49 119.2 . . ?
C75 C76 H76 118.8 . . ?
C71 C76 C75 122.5(3) . . ?
C71 C76 H76 118.8 . . ?
C10 C5 C4 120.5(3) . . ?
C6 C5 C10 117.6(3) . . ?
C6 C5 C4 121.9(3) . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 121.9(3) . . ?
C79 C78 H78 119.0 . . ?
C91 C90 H90 119.4 . . ?
C89 C90 C91 121.3(3) . . ?
C89 C90 H90 119.4 . . ?
C7 C6 H6 118.6 . . ?
C5 C6 C7 122.9(3) . . ?
C5 C6 H6 118.6 . . ?
C62 C61 C63 119.9(3) . . ?
C60 C61 C62 117.3(3) . . ?
C60 C61 C63 122.8(3) . . ?
C71 C70 C67 111.3(3) . . ?
C68 C70 C71 109.7(3) . . ?
C68 C70 C67 107.1(3) . . ?
C69 C70 C71 109.6(3) . . ?
C69 C70 C68 110.3(3) . . ?
C69 C70 C67 108.7(3) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 C80 119.8(3) . . ?
C78 C79 H79 120.1 . . ?
C38 C35 C31 109.9(3) . . ?
C37 C35 C31 108.9(3) . . ?
C37 C35 C38 109.0(3) . . ?
C36 C35 C31 111.1(3) . . ?
C36 C35 C38 108.0(3) . . ?
C36 C35 C37 110.0(4) . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C123 120.0(3) . . ?
C123 C122 H122 120.0 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.0 . . ?
C66 C63 C61 109.5(3) . . ?
C66 C63 C65 110.8(3) . . ?
C66 C63 C64 108.3(3) . . ?
C65 C63 C61 109.3(3) . . ?
C65 C63 C64 107.1(3) . . ?
C64 C63 C61 111.8(3) . . ?
C86 C87 H87 119.3 . . ?
C88 C87 C86 121.5(3) . . ?
C88 C87 H87 119.3 . . ?
C59 C58 H58 119.0 . . ?
C57 C58 C59 121.9(3) . . ?
C57 C58 H58 119.0 . . ?
C124 C123 C122 119.6(3) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C90 C89 H89 120.3 . . ?
C90 C89 C88 119.4(3) . . ?
C88 C89 H89 120.3 . . ?
C87 C88 C89 120.3(3) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C5 C4 C2A 115.1(5) . . ?
C5 C4 C1A 107.7(5) . . ?
C1 C4 C5 111.9(4) . . ?
C3 C4 C5 109.5(3) . . ?
C3 C4 C1 109.0(5) . . ?
C3 C4 C2 111.0(5) . . ?
C2 C4 C5 108.4(4) . . ?
C2 C4 C1 107.2(5) . . ?
C2A C4 C1A 106.5(8) . . ?
C3A C4 C5 111.7(5) . . ?
C3A C4 C2A 108.7(8) . . ?
C3A C4 C1A 106.8(7) . . ?
C58 C57 H57 120.1 . . ?
C58 C57 C56 119.9(3) . . ?
C56 C57 H57 120.1 . . ?
C70 C68 H68A 109.5 . . ?
C70 C68 H68B 109.5 . . ?
C70 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C132 C129 C127 112.3(3) . . ?
C131 C129 C127 108.7(3) . . ?
C131 C129 C132 109.0(3) . . ?
C130 C129 C127 109.6(3) . . ?
C130 C129 C132 107.1(4) . . ?
C130 C129 C131 110.2(4) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.8(3) . . ?
C56 C55 H55 119.1 . . ?
C57 C56 H56 120.2 . . ?
C55 C56 C57 119.6(3) . . ?
C55 C56 H56 120.2 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C101 C103 H10A 109.5 . . ?
C101 C103 H10B 109.5 . . ?
C101 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C129 C132 H13A 109.5 . . ?
C129 C132 H13B 109.5 . . ?
C129 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C70 C67 H67A 109.5 . . ?
C70 C67 H67B 109.5 . . ?
C70 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C130 H13G 109.5 . . ?
C129 C130 H13H 109.5 . . ?
C129 C130 H13I 109.5 . . ?
H13G C130 H13H 109.5 . . ?
H13G C130 H13I 109.5 . . ?
H13H C130 H13I 109.5 . . ?
H13J C133 H13K 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
C134 C133 H13J 109.5 . . ?
C134 C133 H13K 109.5 . . ?
C134 C133 H13L 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C139 C138 H138 120.0 . . ?
C139 C138 C137 120.0 . . ?
C137 C138 H138 120.0 . . ?
C138 C139 H139 120.0 . . ?
C134 C139 C138 120.0 . . ?
C134 C139 H139 120.0 . . ?
C139 C134 C133 121.3(6) . . ?
C139 C134 C135 120.0 . . ?
C135 C134 C133 118.6(6) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 H136 120.0 . . ?
C137 C136 C135 120.0 . . ?
C137 C136 H136 120.0 . . ?
C138 C137 H137 120.0 . . ?
C136 C137 C138 120.0 . . ?
C136 C137 H137 120.0 . . ?
H14A C146 H14B 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C143 C146 H14A 109.5 . . ?
C143 C146 H14B 109.5 . . ?
C143 C146 H14C 109.5 . . ?
C142 C141 H141 120.0 . . ?
C142 C141 C140 120.0 . . ?
C140 C141 H141 120.0 . . ?
C141 C142 H142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H142 120.0 . . ?
C142 C143 C146 122.5(9) . . ?
C142 C143 C144 120.0 . . ?
C144 C143 C146 117.5(9) . . ?
C143 C144 H144 120.0 . . ?
C145 C144 C143 120.0 . . ?
C145 C144 H144 120.0 . . ?
C144 C145 H145 120.0 . . ?
C144 C145 C140 120.0 . . ?
C140 C145 H145 120.0 . . ?
C141 C140 H140 120.0 . . ?
C145 C140 C141 120.0 . . ?
C145 C140 H140 120.0 . . ?
C4 C2A H2AA 109.5 . . ?
C4 C2A H2AB 109.5 . . ?
C4 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C4 C3A H3AA 109.5 . . ?
C4 C3A H3AB 109.5 . . ?
C4 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C4 C1A H1AA 109.5 . . ?
C4 C1A H1AB 109.5 . . ?
C4 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

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 C93 C94 C83 175.4(2) . . . . ?
N1 C93 C94 C95 -4.6(3) . . . . ?
N1 C93 C92 C85 179.5(3) . . . . ?
N1 C106 C107 C108 -173.6(3) . . . . ?
N1 C100 C95 C94 -2.6(3) . . . . ?
N1 C100 C95 C96 174.0(2) . . . . ?
N1 C100 C99 C105 1.2(3) . . . . ?
N1 C100 C99 C98 -174.6(3) . . . . ?
N2 C40 C41 C42 175.2(3) . . . . ?
N2 C20 C19 C17 -172.1(3) . . . . ?
C23 C22 C18 C17 -170.0(2) . . . . ?
C23 C22 C18 C8 12.9(4) . . . . ?
C23 C22 C21 C29 -19.9(5) . . . . ?
C23 C22 C21 C20 168.5(3) . . . . ?
C23 C28 C27 C26 2.0(4) . . . . ?
C23 C24 C9 C8 5.8(4) . . . . ?
C23 C24 C9 C10 -175.6(3) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C74 C73 C77 C82 -2.7(4) . . . . ?
C74 C73 C77 C78 175.1(3) . . . . ?
C74 C73 C72 C71 -0.5(4) . . . . ?
C74 C75 C91 C86 0.2(4) . . . . ?
C74 C75 C91 C90 -178.0(3) . . . . ?
C74 C75 C76 C71 -0.4(4) . . . . ?
C118 C109 C108 C125 -3.6(4) . . . . ?
C118 C109 C108 C107 174.1(2) . . . . ?
C118 C109 C110 C111 13.6(4) . . . . ?
C118 C109 C110 C105 -165.8(2) . . . . ?
C118 C117 C128 C127 2.2(4) . . . . ?
C118 C119 C120 C125 -1.8(4) . . . . ?
C118 C119 C120 C121 179.0(3) . . . . ?
C118 C119 C126 C127 0.5(5) . . . . ?
C109 C118 C117 C116 -8.5(4) . . . . ?
C109 C118 C117 C128 174.4(3) . . . . ?
C109 C118 C119 C120 3.7(4) . . . . ?
C109 C118 C119 C126 -175.7(3) . . . . ?
C109 C108 C125 C120 5.5(4) . . . . ?
C109 C108 C125 C124 -176.7(3) . . . . ?
C109 C108 C107 C106 -5.0(4) . . . . ?
C109 C110 C105 C106 -11.3(4) . . . . ?
C109 C110 C105 C99 165.2(3) . . . . ?
C116 C111 C110 C109 -14.6(4) . . . . ?
C116 C111 C110 C105 164.7(3) . . . . ?
C116 C111 C112 C113 -5.0(4) . . . . ?
C116 C117 C128 C127 -174.8(3) . . . . ?
C116 C115 C114 C113 -1.1(5) . . . . ?
C22 C23 C28 C27 178.7(3) . . . . ?
C22 C23 C24 C9 3.0(4) . . . . ?
C22 C23 C24 C25 -179.6(2) . . . . ?
C22 C18 C17 C16 -179.4(3) . . . . ?
C22 C18 C17 C19 -0.7(4) . . . . ?
C22 C18 C8 C9 -4.2(4) . . . . ?
C22 C18 C8 C7 172.6(3) . . . . ?
C22 C21 C20 N2 -178.8(2) . . . . ?
C22 C21 C20 C19 4.0(4) . . . . ?
C44 C39 C40 N2 179.1(2) . . . . ?
C44 C39 C40 C41 -2.4(4) . . . . ?
C44 C39 C33 C34 178.2(3) . . . . ?
C44 C39 C33 C32 15.1(6) . . . . ?
C44 C45 C46 C47 -174.6(3) . . . . ?
C44 C45 C50 C51 -9.3(4) . . . . ?
C44 C45 C50 C49 174.0(3) . . . . ?
C93 N1 C106 C105 -178.1(4) . . . . ?
C93 N1 C106 C107 -1.5(6) . . . . ?
C93 N1 C100 C95 -0.2(3) . . . . ?
C93 N1 C100 C99 178.1(2) . . . . ?
C93 C94 C95 C100 4.3(3) . . . . ?
C93 C94 C95 C96 -170.3(4) . . . . ?
C111 C116 C117 C118 7.6(4) . . . . ?
C111 C116 C117 C128 -175.4(3) . . . . ?
C111 C116 C115 C114 -2.6(4) . . . . ?
C111 C110 C105 C106 169.4(2) . . . . ?
C111 C110 C105 C99 -14.2(5) . . . . ?
C111 C112 C113 C114 1.3(5) . . . . ?
C28 C23 C22 C18 163.4(3) . . . . ?
C28 C23 C22 C21 -15.7(4) . . . . ?
C28 C23 C24 C9 -172.9(2) . . . . ?
C28 C23 C24 C25 4.6(4) . . . . ?
C28 C27 C26 C25 2.2(4) . . . . ?
C117 C118 C109 C108 -177.2(2) . . . . ?
C117 C118 C109 C110 -2.2(4) . . . . ?
C117 C118 C119 C120 180.0(2) . . . . ?
C117 C118 C119 C126 0.6(4) . . . . ?
C117 C116 C111 C110 4.0(4) . . . . ?
C117 C116 C111 C112 -171.5(2) . . . . ?
C117 C116 C115 C114 174.4(3) . . . . ?
C117 C128 C127 C126 -1.1(5) . . . . ?
C117 C128 C127 C129 179.7(3) . . . . ?
C108 C109 C110 C111 -171.5(2) . . . . ?
C108 C109 C110 C105 9.2(4) . . . . ?
C108 C125 C120 C119 -2.7(4) . . . . ?
C108 C125 C120 C121 176.5(3) . . . . ?
C108 C125 C124 C123 -176.8(3) . . . . ?
C85 C86 C91 C75 6.5(4) . . . . ?
C85 C86 C91 C90 -175.3(3) . . . . ?
C85 C86 C87 C88 178.0(3) . . . . ?
C119 C118 C109 C108 -1.0(4) . . . . ?
C119 C118 C109 C110 174.1(2) . . . . ?
C119 C118 C117 C116 175.2(2) . . . . ?
C119 C118 C117 C128 -1.9(4) . . . . ?
C119 C120 C121 C122 179.8(3) . . . . ?
C119 C126 C127 C128 -0.3(5) . . . . ?
C119 C126 C127 C129 178.9(3) . . . . ?
C110 C109 C108 C125 -178.5(2) . . . . ?
C110 C109 C108 C107 -0.8(4) . . . . ?
C110 C111 C112 C113 179.5(3) . . . . ?
C110 C105 C106 N1 -177.5(2) . . . . ?
C110 C105 C106 C107 5.7(4) . . . . ?
C110 C105 C99 C100 179.5(3) . . . . ?
C110 C105 C99 C98 -6.9(7) . . . . ?
C83 C94 C95 C100 -175.6(3) . . . . ?
C83 C94 C95 C96 9.8(7) . . . . ?
C83 C82 C81 C80 -175.3(3) . . . . ?
C83 C82 C77 C73 -6.6(4) . . . . ?
C83 C82 C77 C78 175.5(3) . . . . ?
C94 C93 C92 C85 -1.3(4) . . . . ?
C94 C83 C84 C74 170.1(2) . . . . ?
C94 C83 C84 C85 -8.3(4) . . . . ?
C94 C83 C82 C81 15.8(4) . . . . ?
C94 C83 C82 C77 -167.5(3) . . . . ?
C94 C95 C96 C97 177.5(4) . . . . ?
C92 C93 C94 C83 -4.0(4) . . . . ?
C92 C93 C94 C95 176.1(3) . . . . ?
C92 C85 C84 C74 -175.5(2) . . . . ?
C92 C85 C84 C83 3.0(4) . . . . ?
C92 C85 C86 C91 170.7(3) . . . . ?
C92 C85 C86 C87 -9.0(4) . . . . ?
C42 C59 C54 C53 -2.9(4) . . . . ?
C42 C59 C54 C55 176.7(3) . . . . ?
C42 C59 C58 C57 -177.3(3) . . . . ?
C84 C74 C73 C77 5.4(4) . . . . ?
C84 C74 C73 C72 -176.4(3) . . . . ?
C84 C74 C75 C91 -4.9(4) . . . . ?
C84 C74 C75 C76 176.8(3) . . . . ?
C84 C85 C92 C93 1.8(4) . . . . ?
C84 C85 C86 C91 -8.4(4) . . . . ?
C84 C85 C86 C87 171.8(3) . . . . ?
C84 C83 C94 C93 8.5(4) . . . . ?
C84 C83 C94 C95 -171.6(3) . . . . ?
C84 C83 C82 C81 -163.4(3) . . . . ?
C84 C83 C82 C77 13.3(4) . . . . ?
C82 C83 C94 C93 -170.7(2) . . . . ?
C82 C83 C94 C95 9.2(5) . . . . ?
C82 C83 C84 C74 -10.6(4) . . . . ?
C82 C83 C84 C85 171.0(2) . . . . ?
C82 C81 C80 C79 -2.3(5) . . . . ?
C82 C77 C78 C79 2.3(5) . . . . ?
C105 C106 C107 C108 2.6(4) . . . . ?
C105 C99 C98 C97 -175.1(3) . . . . ?
C39 C44 C43 C42 -8.0(4) . . . . ?
C39 C44 C43 C52 168.4(2) . . . . ?
C39 C44 C45 C46 20.2(4) . . . . ?
C39 C44 C45 C50 -161.9(3) . . . . ?
C39 C40 C41 C42 -3.0(4) . . . . ?
C39 C33 C34 N2 -1.6(3) . . . . ?
C39 C33 C34 C29 -164.4(3) . . . . ?
C39 C33 C32 C31 162.8(3) . . . . ?
C24 C23 C22 C18 -12.4(4) . . . . ?
C24 C23 C22 C21 168.5(3) . . . . ?
C24 C23 C28 C27 -5.4(4) . . . . ?
C24 C9 C8 C18 -5.2(4) . . . . ?
C24 C9 C8 C7 178.0(2) . . . . ?
C24 C9 C10 C5 -178.1(3) . . . . ?
C40 N2 C34 C29 163.8(2) . . . . ?
C40 N2 C34 C33 -2.0(3) . . . . ?
C40 N2 C20 C21 -154.9(3) . . . . ?
C40 N2 C20 C19 22.0(6) . . . . ?
C40 C39 C33 C34 4.5(3) . . . . ?
C40 C39 C33 C32 -158.7(4) . . . . ?
C18 C22 C21 C29 161.0(3) . . . . ?
C18 C22 C21 C20 -10.6(4) . . . . ?
C18 C17 C16 C11 9.9(4) . . . . ?
C18 C17 C16 C15 -173.3(3) . . . . ?
C18 C17 C19 C20 -6.0(4) . . . . ?
C125 C108 C107 C106 172.7(2) . . . . ?
C125 C120 C121 C122 0.5(5) . . . . ?
C125 C124 C123 C122 0.1(5) . . . . ?
C106 N1 C93 C94 176.7(4) . . . . ?
C106 N1 C93 C92 -3.9(6) . . . . ?
C106 N1 C100 C95 -176.4(2) . . . . ?
C106 N1 C100 C99 2.0(3) . . . . ?
C106 C105 C99 C100 -3.8(3) . . . . ?
C106 C105 C99 C98 169.8(4) . . . . ?
C52 C53 C60 C61 -0.1(5) . . . . ?
C52 C53 C54 C59 7.9(4) . . . . ?
C52 C53 C54 C55 -171.7(3) . . . . ?
C52 C51 C62 C61 -2.1(4) . . . . ?
C100 N1 C93 C94 3.1(3) . . . . ?
C100 N1 C93 C92 -177.6(3) . . . . ?
C100 N1 C106 C105 -4.4(3) . . . . ?
C100 N1 C106 C107 172.2(3) . . . . ?
C100 C95 C96 C97 3.2(4) . . . . ?
C100 C99 C98 C97 -1.9(4) . . . . ?
C43 C44 C39 C40 7.7(4) . . . . ?
C43 C44 C39 C33 -165.5(3) . . . . ?
C43 C44 C45 C46 -162.0(3) . . . . ?
C43 C44 C45 C50 15.9(4) . . . . ?
C43 C42 C59 C54 -4.7(4) . . . . ?
C43 C42 C59 C58 173.5(3) . . . . ?
C43 C42 C41 C40 2.8(4) . . . . ?
C43 C52 C53 C60 172.7(3) . . . . ?
C43 C52 C53 C54 -5.3(4) . . . . ?
C43 C52 C51 C50 10.2(4) . . . . ?
C43 C52 C51 C62 -171.7(3) . . . . ?
C9 C24 C25 C26 176.9(3) . . . . ?
C9 C10 C5 C6 -0.7(5) . . . . ?
C9 C10 C5 C4 179.2(3) . . . . ?
C107 C108 C125 C120 -172.2(3) . . . . ?
C107 C108 C125 C124 5.6(4) . . . . ?
C73 C74 C84 C85 179.9(2) . . . . ?
C73 C74 C84 C83 1.4(4) . . . . ?
C73 C74 C75 C91 178.1(2) . . . . ?
C73 C74 C75 C76 -0.2(4) . . . . ?
C73 C77 C78 C79 -175.5(3) . . . . ?
C29 C30 C31 C32 2.2(5) . . . . ?
C29 C30 C31 C35 177.7(3) . . . . ?
C29 C21 C20 N2 7.4(3) . . . . ?
C29 C21 C20 C19 -169.7(3) . . . . ?
C17 C18 C8 C9 178.7(2) . . . . ?
C17 C18 C8 C7 -4.6(4) . . . . ?
C17 C16 C11 C7 -10.4(4) . . . . ?
C17 C16 C11 C12 170.5(3) . . . . ?
C17 C16 C15 C14 -173.2(3) . . . . ?
C95 C100 C99 C105 179.1(3) . . . . ?
C95 C100 C99 C98 3.4(5) . . . . ?
C95 C96 C97 C98 -2.5(4) . . . . ?
C95 C96 C97 C101 178.1(3) . . . . ?
C86 C85 C92 C93 -177.3(3) . . . . ?
C86 C85 C84 C74 3.7(4) . . . . ?
C86 C85 C84 C83 -177.9(2) . . . . ?
C86 C91 C90 C89 -4.1(4) . . . . ?
C86 C87 C88 C89 -1.4(5) . . . . ?
C75 C74 C84 C85 2.9(4) . . . . ?
C75 C74 C84 C83 -175.5(2) . . . . ?
C75 C74 C73 C77 -177.6(2) . . . . ?
C75 C74 C73 C72 0.6(4) . . . . ?
C75 C91 C90 C89 174.1(3) . . . . ?
C27 C26 C25 C24 -2.9(4) . . . . ?
C45 C44 C39 C40 -174.5(2) . . . . ?
C45 C44 C39 C33 12.3(5) . . . . ?
C45 C44 C43 C42 174.2(2) . . . . ?
C45 C44 C43 C52 -9.4(4) . . . . ?
C45 C46 C47 C48 -1.1(4) . . . . ?
C45 C50 C51 C52 -3.6(4) . . . . ?
C45 C50 C51 C62 178.3(3) . . . . ?
C45 C50 C49 C48 2.5(5) . . . . ?
C33 C39 C40 N2 -5.9(3) . . . . ?
C33 C39 C40 C41 172.7(3) . . . . ?
C33 C32 C31 C30 -3.5(5) . . . . ?
C33 C32 C31 C35 -179.0(3) . . . . ?
C112 C111 C110 C109 160.8(3) . . . . ?
C112 C111 C110 C105 -19.9(4) . . . . ?
C112 C113 C114 C115 1.8(5) . . . . ?
C7 C11 C12 C13 -176.0(3) . . . . ?
C120 C119 C126 C127 -178.8(3) . . . . ?
C120 C125 C124 C123 1.1(5) . . . . ?
C120 C121 C122 C123 0.7(5) . . . . ?
C8 C18 C17 C16 -2.3(4) . . . . ?
C8 C18 C17 C19 176.4(3) . . . . ?
C8 C9 C10 C5 0.5(4) . . . . ?
C8 C7 C11 C16 3.4(4) . . . . ?
C8 C7 C11 C12 -177.5(3) . . . . ?
C8 C7 C6 C5 -1.3(5) . . . . ?
C99 C105 C106 N1 5.1(3) . . . . ?
C99 C105 C106 C107 -171.7(3) . . . . ?
C99 C100 C95 C94 179.4(3) . . . . ?
C99 C100 C95 C96 -4.0(5) . . . . ?
C99 C98 C97 C96 1.8(4) . . . . ?
C99 C98 C97 C101 -178.9(3) . . . . ?
C34 N2 C40 C39 4.9(3) . . . . ?
C34 N2 C40 C41 -173.5(3) . . . . ?
C34 N2 C20 C21 -7.1(3) . . . . ?
C34 N2 C20 C19 169.8(3) . . . . ?
C34 C29 C30 C31 1.8(4) . . . . ?
C34 C29 C21 C22 -177.1(3) . . . . ?
C34 C29 C21 C20 -4.9(3) . . . . ?
C34 C33 C32 C31 0.6(4) . . . . ?
C30 C29 C34 N2 -168.2(3) . . . . ?
C30 C29 C34 C33 -5.3(5) . . . . ?
C30 C29 C21 C22 -13.2(6) . . . . ?
C30 C29 C21 C20 159.0(4) . . . . ?
C30 C31 C35 C38 140.5(3) . . . . ?
C30 C31 C35 C37 -100.2(4) . . . . ?
C30 C31 C35 C36 21.0(5) . . . . ?
C59 C42 C43 C44 -176.3(3) . . . . ?
C59 C42 C43 C52 7.3(4) . . . . ?
C59 C42 C41 C40 -178.3(3) . . . . ?
C59 C54 C55 C56 0.3(5) . . . . ?
C59 C58 C57 C56 0.9(5) . . . . ?
C46 C45 C50 C51 168.7(3) . . . . ?
C46 C45 C50 C49 -7.9(4) . . . . ?
C46 C47 C48 C49 -4.5(5) . . . . ?
C21 C22 C18 C17 9.1(4) . . . . ?
C21 C22 C18 C8 -168.0(2) . . . . ?
C21 C29 C34 N2 0.6(3) . . . . ?
C21 C29 C34 C33 163.4(3) . . . . ?
C21 C29 C30 C31 -161.1(3) . . . . ?
C21 C20 C19 C17 4.5(4) . . . . ?
C41 C42 C43 C44 2.6(4) . . . . ?
C41 C42 C43 C52 -173.8(3) . . . . ?
C41 C42 C59 C54 176.4(3) . . . . ?
C41 C42 C59 C58 -5.4(4) . . . . ?
C20 N2 C40 C39 152.7(3) . . . . ?
C20 N2 C40 C41 -25.7(6) . . . . ?
C20 N2 C34 C29 4.0(3) . . . . ?
C20 N2 C34 C33 -161.8(2) . . . . ?
C81 C82 C77 C73 170.2(3) . . . . ?
C81 C82 C77 C78 -7.7(4) . . . . ?
C81 C80 C79 C78 -3.5(5) . . . . ?
C53 C52 C43 C44 -178.8(3) . . . . ?
C53 C52 C43 C42 -2.3(4) . . . . ?
C53 C52 C51 C50 -174.4(3) . . . . ?
C53 C52 C51 C62 3.7(4) . . . . ?
C53 C60 C61 C62 1.9(5) . . . . ?
C53 C60 C61 C63 -177.4(3) . . . . ?
C53 C54 C55 C56 179.9(3) . . . . ?
C16 C17 C19 C20 172.6(3) . . . . ?
C16 C11 C12 C13 3.1(5) . . . . ?
C16 C15 C14 C13 2.5(6) . . . . ?
C50 C45 C46 C47 7.4(4) . . . . ?
C50 C51 C62 C61 176.0(3) . . . . ?
C51 C52 C43 C44 -3.5(4) . . . . ?
C51 C52 C43 C42 173.0(2) . . . . ?
C51 C52 C53 C60 -2.7(4) . . . . ?
C51 C52 C53 C54 179.3(3) . . . . ?
C51 C50 C49 C48 -174.0(3) . . . . ?
C51 C62 C61 C60 -0.7(5) . . . . ?
C51 C62 C61 C63 178.6(3) . . . . ?
C96 C97 C101 C103 -42.2(4) . . . . ?
C96 C97 C101 C102 78.9(4) . . . . ?
C96 C97 C101 C104 -160.6(3) . . . . ?
C10 C9 C8 C18 176.1(3) . . . . ?
C10 C9 C8 C7 -0.7(4) . . . . ?
C10 C5 C6 C7 1.1(5) . . . . ?
C10 C5 C4 C1 171.5(6) . . . . ?
C10 C5 C4 C3 50.7(6) . . . . ?
C10 C5 C4 C2 -70.5(6) . . . . ?
C10 C5 C4 C2A 9.8(9) . . . . ?
C10 C5 C4 C3A 134.3(7) . . . . ?
C10 C5 C4 C1A -108.8(7) . . . . ?
C32 C33 C34 N2 167.0(3) . . . . ?
C32 C33 C34 C29 4.2(5) . . . . ?
C32 C31 C35 C38 -43.8(4) . . . . ?
C32 C31 C35 C37 75.5(4) . . . . ?
C32 C31 C35 C36 -163.3(4) . . . . ?
C128 C127 C129 C132 -170.7(3) . . . . ?
C128 C127 C129 C131 68.6(4) . . . . ?
C128 C127 C129 C130 -51.8(5) . . . . ?
C19 C17 C16 C11 -168.8(3) . . . . ?
C19 C17 C16 C15 8.0(5) . . . . ?
C77 C82 C81 C80 7.9(4) . . . . ?
C77 C73 C72 C71 177.7(3) . . . . ?
C77 C78 C79 C80 3.4(5) . . . . ?
C72 C73 C77 C82 179.1(3) . . . . ?
C72 C73 C77 C78 -3.1(4) . . . . ?
C72 C71 C76 C75 0.6(5) . . . . ?
C72 C71 C70 C68 -63.6(4) . . . . ?
C72 C71 C70 C69 57.7(4) . . . . ?
C72 C71 C70 C67 178.0(3) . . . . ?
C47 C48 C49 C50 3.8(5) . . . . ?
C91 C86 C87 C88 -1.7(4) . . . . ?
C91 C75 C76 C71 -178.7(3) . . . . ?
C91 C90 C89 C88 0.9(5) . . . . ?
C115 C116 C111 C110 -179.0(3) . . . . ?
C115 C116 C111 C112 5.5(4) . . . . ?
C115 C116 C117 C118 -169.4(3) . . . . ?
C115 C116 C117 C128 7.7(4) . . . . ?
C25 C24 C9 C8 -171.6(3) . . . . ?
C25 C24 C9 C10 7.0(4) . . . . ?
C98 C97 C101 C103 138.4(3) . . . . ?
C98 C97 C101 C102 -100.5(3) . . . . ?
C98 C97 C101 C104 20.0(4) . . . . ?
C11 C7 C8 C18 4.1(4) . . . . ?
C11 C7 C8 C9 -179.1(2) . . . . ?
C11 C7 C6 C5 178.9(3) . . . . ?
C11 C16 C15 C14 3.7(5) . . . . ?
C11 C12 C13 C14 3.1(5) . . . . ?
C62 C61 C63 C66 60.4(4) . . . . ?
C62 C61 C63 C65 -61.2(4) . . . . ?
C62 C61 C63 C64 -179.6(3) . . . . ?
C124 C125 C120 C119 179.3(3) . . . . ?
C124 C125 C120 C121 -1.4(4) . . . . ?
C60 C53 C54 C59 -170.0(3) . . . . ?
C60 C53 C54 C55 10.3(5) . . . . ?
C60 C61 C63 C66 -120.3(3) . . . . ?
C60 C61 C63 C65 118.1(3) . . . . ?
C60 C61 C63 C64 -0.3(5) . . . . ?
C126 C119 C120 C125 177.6(3) . . . . ?
C126 C119 C120 C121 -1.6(4) . . . . ?
C126 C127 C129 C132 10.1(5) . . . . ?
C126 C127 C129 C131 -110.6(4) . . . . ?
C126 C127 C129 C130 128.9(4) . . . . ?
C54 C59 C58 C57 1.0(5) . . . . ?
C54 C53 C60 C61 177.8(3) . . . . ?
C54 C55 C56 C57 1.5(6) . . . . ?
C121 C122 C123 C124 -1.0(5) . . . . ?
C49 C50 C51 C52 172.9(3) . . . . ?
C49 C50 C51 C62 -5.2(4) . . . . ?
C76 C75 C91 C86 178.5(3) . . . . ?
C76 C75 C91 C90 0.3(4) . . . . ?
C76 C71 C72 C73 -0.1(5) . . . . ?
C76 C71 C70 C68 117.6(3) . . . . ?
C76 C71 C70 C69 -121.2(4) . . . . ?
C76 C71 C70 C67 -0.8(5) . . . . ?
C90 C89 C88 C87 1.8(5) . . . . ?
C6 C7 C8 C18 -175.7(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C6 C7 C11 C16 -176.7(3) . . . . ?
C6 C7 C11 C12 2.3(4) . . . . ?
C6 C5 C4 C1 -8.6(7) . . . . ?
C6 C5 C4 C3 -129.4(5) . . . . ?
C6 C5 C4 C2 109.4(5) . . . . ?
C6 C5 C4 C2A -170.3(9) . . . . ?
C6 C5 C4 C3A -45.8(8) . . . . ?
C6 C5 C4 C1A 71.1(7) . . . . ?
C70 C71 C72 C73 -179.1(3) . . . . ?
C70 C71 C76 C75 179.5(3) . . . . ?
C12 C13 C14 C15 -5.9(6) . . . . ?
C87 C86 C91 C75 -173.8(3) . . . . ?
C87 C86 C91 C90 4.4(4) . . . . ?
C58 C59 C54 C53 178.8(3) . . . . ?
C58 C59 C54 C55 -1.5(4) . . . . ?
C58 C57 C56 C55 -2.2(5) . . . . ?
C4 C5 C6 C7 -178.8(3) . . . . ?
C15 C16 C11 C7 172.7(3) . . . . ?
C15 C16 C11 C12 -6.4(4) . . . . ?
C133 C134 C135 C136 178.0(8) . . . . ?
C138 C139 C134 C133 -177.9(8) . . . . ?
C138 C139 C134 C135 0.0 . . . . ?
C139 C138 C137 C136 0.0 . . . . ?
C139 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C137 C138 C139 C134 0.0 . . . . ?
C146 C143 C144 C145 -178.0(11) . . . . ?
C141 C142 C143 C146 177.9(12) . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C141 C140 C145 0.0 . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
C143 C144 C145 C140 0.0 . . . . ?
C144 C145 C140 C141 0.0 . . . . ?
C140 C141 C142 C143 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 54 electrons were 
found in a volume of 199Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Formula Unit 
which account for 50 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 199.2 54.1 '1 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.086
_oxdiff_exptl_absorpt_empirical_full_min 0.230
