#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:15:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562394.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1562394
loop_
_publ_author_name
'Niermeier, Philipp'
'Maibom, Kristina'
'Lamm, Jan-Hendrik'
'Neumann, Beate'
'Stammler, Georg'
'Mitzel, Norbert Werner'
_publ_section_title
;
 Hydrogen-Bond-Induced Selectivity of a Head-to-Head Photo- Dimerization
 of Dialkynylanthracene -- Access to Tetra Lewis Acids
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02065J
_journal_year                    2021
_chemical_formula_moiety         'C84 H68 B4 N4, 3.5(C6 H6)'
_chemical_formula_sum            'C105 H89 B4 N4'
_chemical_formula_weight         1450.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-09 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                100.327(3)
_cell_angle_beta                 98.165(4)
_cell_angle_gamma                99.886(4)
_cell_formula_units_Z            2
_cell_length_a                   14.4537(8)
_cell_length_b                   14.7536(6)
_cell_length_c                   20.5177(7)
_cell_measurement_reflns_used    6708
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.2750
_cell_measurement_theta_min      3.1050
_cell_volume                     4172.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -23.00   1.00    9.50    --  -38.50 -37.00 -60.00   87
  2  ω   -110.00 -18.00   1.00    9.50    --  -38.50 -37.00-150.00   92
  3  ω    -80.00  -4.00   1.00    9.50    --  -38.50 125.00   0.00   76
  4  ω    -49.00 -14.00   1.00    9.50    --  -38.50 125.00  90.00   35
  5  ω     45.00  89.00   1.00    9.50    --   42.89-125.00 -90.00   44
  6  ω     76.00 105.00   1.00   38.00    --  106.24 -94.00  30.00   29
  7  ω     45.00  71.00   1.00   38.00    --  106.24 -94.00  30.00   26
  8  ω    132.00 178.00   1.00   38.00    --  106.24  77.00-150.00   46
  9  ω     49.00 129.00   1.00   38.00    --  106.24 -77.00  90.00   80
 10  ω     84.00 175.00   1.00   38.00    --  106.24  45.00-180.00   91
 11  ω     33.00 125.00   1.00   38.00    --  106.24 -30.00-120.00   92
 12  ω     43.00 130.00   1.00   38.00    --  106.24 -61.00 -60.00   87
 13  ω     71.00 178.00   1.00   38.00    --  106.24  15.00 -60.00  107
 14  ω     31.00 100.00   1.00   38.00    --  106.24 -94.00 -90.00   69
 15  ω     88.00 117.00   1.00   38.00    --  106.24-125.00   0.00   29
 16  ω     92.00 117.00   1.00   38.00    --  106.24-125.00-180.00   25
 17  ω     85.00 110.00   1.00   38.00    --  106.24 -94.00-180.00   25
 18  ω     37.00  88.00   1.00   38.00    --  106.24 -36.00  57.00   51
 19  ω     76.00 115.00   1.00   38.00    --  106.24  77.00-150.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0567453000
_diffrn_orient_matrix_UB_12      -0.0697984000
_diffrn_orient_matrix_UB_13      0.0257126000
_diffrn_orient_matrix_UB_21      0.0882766000
_diffrn_orient_matrix_UB_22      0.0467316000
_diffrn_orient_matrix_UB_23      -0.0248877000
_diffrn_orient_matrix_UB_31      0.0328208000
_diffrn_orient_matrix_UB_32      0.0684925000
_diffrn_orient_matrix_UB_33      0.0688156000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.1398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28058
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.109
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       needle
_exptl_crystal_F_000             1534
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         14901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0598
_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)+(0.0285P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9295
_reflns_number_total             14901
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02065j2.cif
_cod_data_source_block           10
_cod_database_code               1562394
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C105H77B4N4
_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.
;
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.800
_diffrn_oxdiff_digest_frames
;
01d2c4b88346423e6e12db857fb812e69a01134b99a
;
_diffrn_oxdiff_digest_hkl
;
01ad57ced4edd85ec017f6d19d5e468342ee69
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(C95A)=Sof(H95A)=Sof(C94A)=Sof(H94A)=Sof(C93A)=Sof(H93A)=Sof(C92A)=
 Sof(H92A)=Sof(C91A)=Sof(H91A)=Sof(C96A)=Sof(H96A)=1-FVAR(1)
 Sof(C95B)=Sof(H95B)=Sof(C94B)=Sof(H94B)=Sof(C93B)=Sof(H93B)=Sof(C92B)=
 Sof(H92B)=Sof(C91B)=Sof(H91B)=Sof(C96B)=Sof(H96B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C45(H45), C52(H52)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C48(H48), C49(H49), C50(H50), C54(H54), C55(H55),
  C56(H56), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C66(H66),
 C67(H67), C68(H68), C69(H69), C70(H70), C74(H74), C75(H75), C76(H76), C77(H77),
  C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85),
 C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C95A(H95A), C94A(H94A),
 C93A(H93A), C92A(H92A), C91A(H91A), C96A(H96A), C95B(H95B), C94B(H94B),
 C93B(H93B), C92B(H92B), C91B(H91B), C96B(H96B), C97(H97), C98(H98), C99(H99),
 C100(H100), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105)
3.c Fitted hexagon refined as free rotating group:
 C95A(C94A,C93A,C92A,C91A,C96A), C95B(C94B,C93B,C92B,C91B,C96B)
;
_olex2_date_sample_data_collection 2019-04-17
_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 2.459
_oxdiff_exptl_absorpt_empirical_full_min 0.452
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.50335(17) 0.28571(15) 0.70212(12) 0.0266(5) Uani 1 1 d . . . . .
H1A H 0.515(2) 0.345(2) 0.6813(17) 0.032(8) Uiso 1 1 d . . . . .
H1B H 0.450(3) 0.290(2) 0.7285(19) 0.042(9) Uiso 1 1 d . . . . .
H1C H 0.479(3) 0.232(3) 0.664(2) 0.054(11) Uiso 1 1 d . . . . .
N2 N 0.34823(16) 0.59583(15) 1.02193(11) 0.0228(4) Uani 1 1 d . . . . .
H2A H 0.410(3) 0.599(2) 1.0422(17) 0.030(8) Uiso 1 1 d . . . . .
H2B H 0.335(3) 0.663(3) 1.031(2) 0.056(11) Uiso 1 1 d . . . . .
H2C H 0.303(3) 0.561(3) 1.044(2) 0.054(11) Uiso 1 1 d . . . . .
N3 N 0.40275(16) 0.53781(14) 0.57002(12) 0.0213(4) Uani 1 1 d . . . . .
H3A H 0.336(3) 0.529(2) 0.5464(19) 0.041(9) Uiso 1 1 d . . . . .
H3B H 0.407(3) 0.586(3) 0.609(2) 0.044(10) Uiso 1 1 d . . . . .
H3C H 0.442(3) 0.558(3) 0.540(2) 0.055(11) Uiso 1 1 d . . . . .
N4 N 0.27484(16) 0.62288(15) 0.76711(11) 0.0219(4) Uani 1 1 d . . . . .
H4A H 0.314(3) 0.649(2) 0.8083(19) 0.035(9) Uiso 1 1 d . . . . .
H4B H 0.293(3) 0.561(3) 0.7522(18) 0.039(9) Uiso 1 1 d . . . . .
H4C H 0.209(3) 0.607(3) 0.777(2) 0.054(11) Uiso 1 1 d . . . . .
C1 C 0.74740(17) 0.53830(16) 0.87164(12) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.73959(16) 0.63183(15) 0.87492(12) 0.0159(5) Uani 1 1 d . . . . .
C3 C 0.64921(16) 0.66382(14) 0.84861(12) 0.0157(5) Uani 1 1 d . . . . .
H3 H 0.592906 0.613201 0.847444 0.019 Uiso 1 1 calc R . . . .
C4 C 0.64153(16) 0.75161(15) 0.89692(12) 0.0164(5) Uani 1 1 d . . . . .
C5 C 0.55876(17) 0.76566(15) 0.92149(11) 0.0169(5) Uani 1 1 d . . . . .
C6 C 0.55752(18) 0.85300(16) 0.96215(13) 0.0222(5) Uani 1 1 d . . . . .
H6 H 0.500993 0.863361 0.978312 0.027 Uiso 1 1 calc R . . . .
C7 C 0.63861(19) 0.92386(16) 0.97864(13) 0.0246(5) Uani 1 1 d . . . . .
H7 H 0.637206 0.983034 1.005464 0.029 Uiso 1 1 calc R . . . .
C8 C 0.72190(18) 0.90862(16) 0.95607(13) 0.0229(5) Uani 1 1 d . . . . .
H8 H 0.777663 0.956970 0.968533 0.027 Uiso 1 1 calc R . . . .
C9 C 0.72436(17) 0.82328(15) 0.91544(12) 0.0180(5) Uani 1 1 d . . . . .
C10 C 0.81448(17) 0.79983(15) 0.89406(12) 0.0192(5) Uani 1 1 d . . . . .
H10 H 0.869951 0.845020 0.924350 0.023 Uiso 1 1 calc R . . . .
C11 C 0.82075(17) 0.70275(16) 0.90419(12) 0.0190(5) Uani 1 1 d . . . . .
C12 C 0.90180(18) 0.68132(17) 0.93811(13) 0.0228(5) Uani 1 1 d . . . . .
H12 H 0.954531 0.730387 0.959889 0.027 Uiso 1 1 calc R . . . .
C13 C 0.90618(18) 0.58882(19) 0.94035(14) 0.0277(6) Uani 1 1 d . . . . .
H13 H 0.960282 0.574563 0.965482 0.033 Uiso 1 1 calc R . . . .
C14 C 0.83124(18) 0.51757(17) 0.90574(13) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.835831 0.453889 0.904726 0.027 Uiso 1 1 calc R . . . .
C15 C 0.67857(17) 0.45833(16) 0.83135(13) 0.0205(5) Uani 1 1 d . . . . .
C16 C 0.63921(18) 0.38299(16) 0.79602(13) 0.0213(5) Uani 1 1 d . . . . .
C17 C 0.5787(2) 0.20295(16) 0.79435(13) 0.0248(5) Uani 1 1 d . . . . .
C18 C 0.4942(2) 0.13542(18) 0.78018(16) 0.0321(6) Uani 1 1 d . . . . .
H18 H 0.448041 0.133859 0.741857 0.039 Uiso 1 1 calc R . . . .
C19 C 0.4752(3) 0.07024(19) 0.82040(18) 0.0421(8) Uani 1 1 d . . . . .
H19 H 0.416559 0.025793 0.809935 0.050 Uiso 1 1 calc R . . . .
C20 C 0.5423(3) 0.0706(2) 0.87556(18) 0.0490(9) Uani 1 1 d . . . . .
H20 H 0.529979 0.026240 0.903156 0.059 Uiso 1 1 calc R . . . .
C21 C 0.6269(3) 0.1353(2) 0.89049(16) 0.0436(8) Uani 1 1 d . . . . .
H21 H 0.672967 0.135437 0.928463 0.052 Uiso 1 1 calc R . . . .
C22 C 0.6456(2) 0.20112(19) 0.85002(15) 0.0330(6) Uani 1 1 d . . . . .
H22 H 0.704602 0.245059 0.860677 0.040 Uiso 1 1 calc R . . . .
C23 C 0.6746(2) 0.25548(17) 0.69926(13) 0.0268(6) Uani 1 1 d . . . . .
C24 C 0.7583(2) 0.3168(2) 0.69573(16) 0.0348(6) Uani 1 1 d . . . . .
H24 H 0.774277 0.377255 0.724679 0.042 Uiso 1 1 calc R . . . .
C25 C 0.8187(3) 0.2930(2) 0.65194(19) 0.0472(8) Uani 1 1 d . . . . .
H25 H 0.874910 0.336678 0.651276 0.057 Uiso 1 1 calc R . . . .
C26 C 0.7971(3) 0.2052(3) 0.60886(18) 0.0497(9) Uani 1 1 d . . . . .
H26 H 0.838244 0.188491 0.578530 0.060 Uiso 1 1 calc R . . . .
C27 C 0.7155(3) 0.1429(2) 0.61059(16) 0.0445(8) Uani 1 1 d . . . . .
H27 H 0.700029 0.082920 0.580983 0.053 Uiso 1 1 calc R . . . .
C28 C 0.6552(2) 0.1669(2) 0.65548(15) 0.0344(7) Uani 1 1 d . . . . .
H28 H 0.599862 0.122273 0.656453 0.041 Uiso 1 1 calc R . . . .
C29 C 0.47787(17) 0.69045(15) 0.91406(12) 0.0176(5) Uani 1 1 d . . . . .
C30 C 0.41292(17) 0.62937(16) 0.91941(12) 0.0184(5) Uani 1 1 d . . . . .
C31 C 0.35514(17) 0.45260(16) 0.92987(12) 0.0185(5) Uani 1 1 d . . . . .
C32 C 0.29995(18) 0.38155(16) 0.95431(12) 0.0206(5) Uani 1 1 d . . . . .
H32 H 0.252575 0.397321 0.979516 0.025 Uiso 1 1 calc R . . . .
C33 C 0.31317(19) 0.28927(17) 0.94243(13) 0.0257(6) Uani 1 1 d . . . . .
H33 H 0.275397 0.243213 0.959844 0.031 Uiso 1 1 calc R . . . .
C34 C 0.3812(2) 0.26415(17) 0.90531(14) 0.0271(6) Uani 1 1 d . . . . .
H34 H 0.389395 0.200843 0.896459 0.033 Uiso 1 1 calc R . . . .
C35 C 0.43742(18) 0.33255(18) 0.88111(13) 0.0250(5) Uani 1 1 d . . . . .
H35 H 0.484348 0.316066 0.855708 0.030 Uiso 1 1 calc R . . . .
C36 C 0.42478(17) 0.42565(17) 0.89423(13) 0.0217(5) Uani 1 1 d . . . . .
H36 H 0.464795 0.471870 0.878388 0.026 Uiso 1 1 calc R . . . .
C37 C 0.22844(17) 0.56499(16) 0.90715(12) 0.0194(5) Uani 1 1 d . . . . .
C38 C 0.16245(17) 0.48716(18) 0.86711(13) 0.0229(5) Uani 1 1 d . . . . .
H38 H 0.177048 0.426298 0.863783 0.028 Uiso 1 1 calc R . . . .
C39 C 0.07559(19) 0.4969(2) 0.83192(15) 0.0315(6) Uani 1 1 d . . . . .
H39 H 0.032117 0.443008 0.805153 0.038 Uiso 1 1 calc R . . . .
C40 C 0.0529(2) 0.5850(2) 0.83608(16) 0.0372(7) Uani 1 1 d . . . . .
H40 H -0.005569 0.591716 0.811687 0.045 Uiso 1 1 calc R . . . .
C41 C 0.1159(2) 0.6631(2) 0.87593(17) 0.0358(7) Uani 1 1 d . . . . .
H41 H 0.100351 0.723625 0.879498 0.043 Uiso 1 1 calc R . . . .
C42 C 0.20264(19) 0.65271(18) 0.91094(14) 0.0260(6) Uani 1 1 d . . . . .
H42 H 0.245274 0.706862 0.938111 0.031 Uiso 1 1 calc R . . . .
C43 C 0.71398(16) 0.57499(15) 0.69422(12) 0.0163(5) Uani 1 1 d . . . . .
C44 C 0.72655(16) 0.65598(15) 0.74485(12) 0.0153(5) Uani 1 1 d . . . . .
C45 C 0.64560(15) 0.68689(14) 0.77456(11) 0.0147(4) Uani 1 1 d . . . . .
H45 H 0.584479 0.650017 0.745564 0.018 Uiso 1 1 calc R . . . .
C46 C 0.65202(16) 0.79000(15) 0.77149(11) 0.0151(4) Uani 1 1 d . . . . .
C47 C 0.57308(16) 0.82631(15) 0.74808(11) 0.0158(5) Uani 1 1 d . . . . .
C48 C 0.58761(18) 0.91990(16) 0.73995(12) 0.0204(5) Uani 1 1 d . . . . .
H48 H 0.534573 0.944737 0.723559 0.024 Uiso 1 1 calc R . . . .
C49 C 0.67778(18) 0.97652(16) 0.75539(13) 0.0222(5) Uani 1 1 d . . . . .
H49 H 0.686515 1.039269 0.748685 0.027 Uiso 1 1 calc R . . . .
C50 C 0.75625(18) 0.94136(16) 0.78093(13) 0.0205(5) Uani 1 1 d . . . . .
H50 H 0.818125 0.980455 0.792817 0.025 Uiso 1 1 calc R . . . .
C51 C 0.74267(17) 0.84934(15) 0.78861(12) 0.0172(5) Uani 1 1 d . . . . .
C52 C 0.82286(16) 0.80630(15) 0.81723(12) 0.0183(5) Uani 1 1 d . . . . .
H52 H 0.884808 0.848906 0.817587 0.022 Uiso 1 1 calc R . . . .
C53 C 0.81751(16) 0.71361(15) 0.76887(12) 0.0175(5) Uani 1 1 d . . . . .
C54 C 0.89521(17) 0.68942(16) 0.74293(13) 0.0219(5) Uani 1 1 d . . . . .
H54 H 0.956751 0.728384 0.758740 0.026 Uiso 1 1 calc R . . . .
C55 C 0.88327(18) 0.60740(18) 0.69328(14) 0.0257(6) Uani 1 1 d . . . . .
H55 H 0.937085 0.590364 0.676288 0.031 Uiso 1 1 calc R . . . .
C56 C 0.79402(18) 0.55138(17) 0.66899(13) 0.0218(5) Uani 1 1 d . . . . .
H56 H 0.786598 0.496421 0.634959 0.026 Uiso 1 1 calc R . . . .
C57 C 0.61927(18) 0.52258(15) 0.66600(12) 0.0191(5) Uani 1 1 d . . . . .
C58 C 0.53664(17) 0.48769(15) 0.64024(12) 0.0187(5) Uani 1 1 d . . . . .
C59 C 0.44614(17) 0.37069(15) 0.53012(12) 0.0178(5) Uani 1 1 d . . . . .
C60 C 0.38526(18) 0.34926(17) 0.46819(13) 0.0226(5) Uani 1 1 d . . . . .
H60 H 0.336545 0.384182 0.461515 0.027 Uiso 1 1 calc R . . . .
C61 C 0.3930(2) 0.27850(17) 0.41559(13) 0.0269(6) Uani 1 1 d . . . . .
H61 H 0.350437 0.266026 0.373795 0.032 Uiso 1 1 calc R . . . .
C62 C 0.4636(2) 0.22607(17) 0.42459(13) 0.0275(6) Uani 1 1 d . . . . .
H62 H 0.468124 0.176405 0.389393 0.033 Uiso 1 1 calc R . . . .
C63 C 0.5270(2) 0.24650(17) 0.48475(13) 0.0256(5) Uani 1 1 d . . . . .
H63 H 0.576102 0.211836 0.490714 0.031 Uiso 1 1 calc R . . . .
C64 C 0.51884(18) 0.31787(15) 0.53662(12) 0.0197(5) Uani 1 1 d . . . . .
H64 H 0.563309 0.331655 0.577622 0.024 Uiso 1 1 calc R . . . .
C65 C 0.35185(17) 0.40494(15) 0.63298(12) 0.0181(5) Uani 1 1 d . . . . .
C66 C 0.26554(19) 0.34697(17) 0.59702(14) 0.0245(5) Uani 1 1 d . . . . .
H66 H 0.257375 0.330545 0.549330 0.029 Uiso 1 1 calc R . . . .
C67 C 0.1917(2) 0.31269(19) 0.62827(15) 0.0309(6) Uani 1 1 d . . . . .
H67 H 0.134422 0.273973 0.601950 0.037 Uiso 1 1 calc R . . . .
C68 C 0.2014(2) 0.33489(18) 0.69772(15) 0.0294(6) Uani 1 1 d . . . . .
H68 H 0.150987 0.312011 0.719350 0.035 Uiso 1 1 calc R . . . .
C69 C 0.2860(2) 0.39117(18) 0.73534(13) 0.0270(6) Uani 1 1 d . . . . .
H69 H 0.294177 0.405469 0.783080 0.032 Uiso 1 1 calc R . . . .
C70 C 0.35933(18) 0.42699(16) 0.70312(13) 0.0213(5) Uani 1 1 d . . . . .
H70 H 0.415581 0.467276 0.729612 0.026 Uiso 1 1 calc R . . . .
C71 C 0.47771(17) 0.77158(16) 0.73310(12) 0.0177(5) Uani 1 1 d . . . . .
C72 C 0.39377(17) 0.73371(16) 0.72213(12) 0.0191(5) Uani 1 1 d . . . . .
C73 C 0.23081(16) 0.64153(16) 0.64185(12) 0.0187(5) Uani 1 1 d . . . . .
C74 C 0.16568(19) 0.55609(18) 0.62720(14) 0.0275(6) Uani 1 1 d . . . . .
H74 H 0.150241 0.527475 0.663279 0.033 Uiso 1 1 calc R . . . .
C75 C 0.1222(2) 0.5109(2) 0.56135(16) 0.0359(7) Uani 1 1 d . . . . .
H75 H 0.078303 0.452509 0.553206 0.043 Uiso 1 1 calc R . . . .
C76 C 0.1433(2) 0.5515(2) 0.50829(15) 0.0337(6) Uani 1 1 d . . . . .
H76 H 0.114317 0.521280 0.463374 0.040 Uiso 1 1 calc R . . . .
C77 C 0.2073(2) 0.63716(19) 0.52115(14) 0.0298(6) Uani 1 1 d . . . . .
H77 H 0.221856 0.665741 0.484867 0.036 Uiso 1 1 calc R . . . .
C78 C 0.24994(19) 0.68083(17) 0.58627(13) 0.0238(5) Uani 1 1 d . . . . .
H78 H 0.293577 0.739267 0.593899 0.029 Uiso 1 1 calc R . . . .
C79 C 0.23438(16) 0.78262(15) 0.74745(12) 0.0180(5) Uani 1 1 d . . . . .
C80 C 0.14749(18) 0.79717(17) 0.71595(14) 0.0229(5) Uani 1 1 d . . . . .
H80 H 0.114915 0.754641 0.675593 0.027 Uiso 1 1 calc R . . . .
C81 C 0.10705(19) 0.87205(18) 0.74180(15) 0.0290(6) Uani 1 1 d . . . . .
H81 H 0.048539 0.880841 0.718700 0.035 Uiso 1 1 calc R . . . .
C82 C 0.1524(2) 0.93328(19) 0.80108(16) 0.0325(6) Uani 1 1 d . . . . .
H82 H 0.124744 0.983959 0.819228 0.039 Uiso 1 1 calc R . . . .
C83 C 0.2380(2) 0.9209(2) 0.83403(16) 0.0357(7) Uani 1 1 d . . . . .
H83 H 0.269350 0.963064 0.874855 0.043 Uiso 1 1 calc R . . . .
C84 C 0.2784(2) 0.84658(19) 0.80742(14) 0.0290(6) Uani 1 1 d . . . . .
H84 H 0.337421 0.838984 0.830541 0.035 Uiso 1 1 calc R . . . .
B1 B 0.6017(2) 0.28117(18) 0.74921(15) 0.0222(6) Uani 1 1 d . . . . .
B2 B 0.33467(19) 0.55695(18) 0.94048(13) 0.0174(5) Uani 1 1 d . . . . .
B3 B 0.43497(19) 0.44661(17) 0.59453(13) 0.0172(5) Uani 1 1 d . . . . .
B4 B 0.28305(19) 0.69664(18) 0.71681(14) 0.0186(5) Uani 1 1 d . . . . .
C85 C 0.9016(3) 0.1840(3) 0.7914(3) 0.0611(12) Uani 1 1 d . . . . .
H85 H 0.835379 0.184364 0.782644 0.073 Uiso 1 1 calc R . . . .
C86 C 0.9418(3) 0.1306(3) 0.7458(2) 0.0575(11) Uani 1 1 d . . . . .
H86 H 0.902891 0.093184 0.705452 0.069 Uiso 1 1 calc R . . . .
C87 C 1.0383(3) 0.1307(3) 0.7580(2) 0.0510(9) Uani 1 1 d . . . . .
H87 H 1.065832 0.093608 0.726315 0.061 Uiso 1 1 calc R . . . .
C88 C 1.0945(2) 0.1852(2) 0.81683(19) 0.0463(9) Uani 1 1 d . . . . .
H88 H 1.161072 0.186075 0.825194 0.056 Uiso 1 1 calc R . . . .
C89 C 1.0550(3) 0.2381(2) 0.8631(2) 0.0475(9) Uani 1 1 d . . . . .
H89 H 1.093769 0.274878 0.903683 0.057 Uiso 1 1 calc R . . . .
C90 C 0.9588(3) 0.2375(2) 0.8504(2) 0.0572(11) Uani 1 1 d . . . . .
H90 H 0.931293 0.274201 0.882422 0.069 Uiso 1 1 calc R . . . .
C95A C 0.8713(9) 0.7874(12) 0.5908(7) 0.055(4) Uani 0.52(3) 1 d . . P A 2
H95A H 0.823411 0.748058 0.606103 0.067 Uiso 0.52(3) 1 calc R . P A 2
C94A C 0.9470(14) 0.7519(6) 0.5687(6) 0.055(4) Uani 0.52(3) 1 d G . P A 2
H94A H 0.950950 0.688346 0.568831 0.066 Uiso 0.52(3) 1 calc R . P A 2
C93A C 1.0170(12) 0.8095(14) 0.5463(8) 0.056(4) Uani 0.52(3) 1 d G . P A 2
H93A H 1.068800 0.785244 0.531180 0.068 Uiso 0.52(3) 1 calc R . P A 2
C92A C 1.0113(10) 0.9025(13) 0.5461(10) 0.066(4) Uani 0.52(3) 1 d G . P A 2
H92A H 1.059113 0.941853 0.530800 0.080 Uiso 0.52(3) 1 calc R . P A 2
C91A C 0.9355(13) 0.9380(6) 0.5682(9) 0.097(7) Uani 0.52(3) 1 d G . P A 2
H91A H 0.931575 1.001566 0.568071 0.116 Uiso 0.52(3) 1 calc R . P A 2
C96A C 0.8655(10) 0.8804(14) 0.5906(7) 0.082(5) Uani 0.52(3) 1 d G . P A 2
H96A H 0.813723 0.904670 0.605723 0.098 Uiso 0.52(3) 1 calc R . P A 2
C95B C 0.8621(6) 0.8471(15) 0.5820(8) 0.059(4) Uani 0.48(3) 1 d . . P A 1
H95B H 0.799817 0.849295 0.591247 0.071 Uiso 0.48(3) 1 calc R . P A 1
C94B C 0.8923(13) 0.7619(10) 0.5726(11) 0.060(5) Uani 0.48(3) 1 d G . P A 1
H94B H 0.850730 0.705951 0.575421 0.072 Uiso 0.48(3) 1 calc R . P A 1
C93B C 0.9834(16) 0.7587(6) 0.5591(9) 0.059(5) Uani 0.48(3) 1 d G . P A 1
H93B H 1.004048 0.700458 0.552720 0.071 Uiso 0.48(3) 1 calc R . P A 1
C92B C 1.0442(11) 0.8405(13) 0.5551(7) 0.058(4) Uani 0.48(3) 1 d G . P A 1
H92B H 1.106455 0.838309 0.545846 0.070 Uiso 0.48(3) 1 calc R . P A 1
C91B C 1.0140(8) 0.9257(8) 0.5645(9) 0.055(4) Uani 0.48(3) 1 d G . P A 1
H91B H 1.055544 0.981654 0.561671 0.066 Uiso 0.48(3) 1 calc R . P A 1
C96B C 0.9229(9) 0.9290(8) 0.5779(7) 0.049(4) Uani 0.48(3) 1 d G . P A 1
H96B H 0.902225 0.987149 0.584372 0.059 Uiso 0.48(3) 1 calc R . P A 1
C97 C 0.3314(3) 0.1099(2) 0.5729(2) 0.0590(11) Uani 1 1 d . . . . .
H97 H 0.324423 0.160291 0.550782 0.071 Uiso 1 1 calc R . . . .
C98 C 0.4034(3) 0.0622(2) 0.56345(18) 0.0485(9) Uani 1 1 d . . . . .
H98 H 0.447576 0.080823 0.535824 0.058 Uiso 1 1 calc R . . . .
C99 C 0.4119(3) -0.0127(2) 0.59399(19) 0.0478(9) Uani 1 1 d . . . . .
H99 H 0.462193 -0.045303 0.587569 0.057 Uiso 1 1 calc R . . . .
C100 C 0.3482(3) -0.0401(2) 0.63346(19) 0.0523(10) Uani 1 1 d . . . . .
H100 H 0.353869 -0.092541 0.653553 0.063 Uiso 1 1 calc R . . . .
C101 C 0.2762(3) 0.0074(3) 0.6444(3) 0.0731(13) Uani 1 1 d . . . . .
H101 H 0.232087 -0.012028 0.671817 0.088 Uiso 1 1 calc R . . . .
C102 C 0.2685(3) 0.0843(3) 0.6148(3) 0.0812(17) Uani 1 1 d . . . . .
H102 H 0.220439 0.119144 0.623248 0.097 Uiso 1 1 calc R . . . .
C103 C 0.9503(2) 0.0480(2) 1.04318(17) 0.0429(8) Uani 1 1 d . . . . .
H103 H 0.916290 0.081020 1.072496 0.052 Uiso 1 1 calc R . . . .
C104 C 0.9568(2) 0.0697(2) 0.98006(18) 0.0453(8) Uani 1 1 d . . . . .
H104 H 0.927051 0.117570 0.966494 0.054 Uiso 1 1 calc R . . . .
C105 C 1.0062(2) 0.0217(2) 0.93750(17) 0.0441(8) Uani 1 1 d . . . . .
H105 H 1.010397 0.036646 0.894726 0.053 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0407
0 1 0 0.0292
-1 0 0 0.0290
1 0 0 0.0135
0 0 1 0.1987
0 0 -1 0.2376
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
H1A N1 H1B 109(3) . . ?
H1A N1 H1C 106(3) . . ?
H1B N1 H1C 107(3) . . ?
B1 N1 H1A 108.3(18) . . ?
B1 N1 H1B 112(2) . . ?
B1 N1 H1C 115(2) . . ?
H2A N2 H2B 108(3) . . ?
H2A N2 H2C 111(3) . . ?
H2B N2 H2C 104(3) . . ?
B2 N2 H2A 110(2) . . ?
B2 N2 H2B 109(2) . . ?
B2 N2 H2C 115(2) . . ?
H3A N3 H3B 104(3) . . ?
H3A N3 H3C 106(3) . . ?
H3B N3 H3C 113(3) . . ?
B3 N3 H3A 117(2) . . ?
B3 N3 H3B 108(2) . . ?
B3 N3 H3C 109(2) . . ?
H4A N4 H4B 105(3) . . ?
H4A N4 H4C 106(3) . . ?
H4B N4 H4C 105(3) . . ?
B4 N4 H4A 110(2) . . ?
B4 N4 H4B 117(2) . . ?
B4 N4 H4C 113(2) . . ?
C2 C1 C14 119.5(2) . . ?
C2 C1 C15 124.7(2) . . ?
C14 C1 C15 115.7(2) . . ?
C1 C2 C3 124.8(2) . . ?
C1 C2 C11 118.3(2) . . ?
C11 C2 C3 116.88(19) . . ?
C2 C3 H3 108.5 . . ?
C2 C3 C45 114.2(2) . . ?
C4 C3 C2 108.64(18) . . ?
C4 C3 H3 108.5 . . ?
C4 C3 C45 108.29(16) . . ?
C45 C3 H3 108.5 . . ?
C5 C4 C3 124.4(2) . . ?
C5 C4 C9 119.8(2) . . ?
C9 C4 C3 115.8(2) . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 C29 122.2(2) . . ?
C6 C5 C29 117.7(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.1(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C10 117.2(2) . . ?
C8 C9 C4 119.7(2) . . ?
C8 C9 C10 122.9(2) . . ?
C9 C10 H10 108.0 . . ?
C9 C10 C52 114.52(18) . . ?
C11 C10 C9 108.5(2) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C52 109.7(2) . . ?
C52 C10 H10 108.0 . . ?
C2 C11 C10 115.90(19) . . ?
C12 C11 C2 120.8(2) . . ?
C12 C11 C10 123.3(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C1 C14 H14 119.6 . . ?
C13 C14 C1 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C1 165.1(3) . . ?
C15 C16 B1 172.2(3) . . ?
C18 C17 B1 123.2(2) . . ?
C22 C17 C18 117.1(3) . . ?
C22 C17 B1 119.8(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.9(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C28 115.9(3) . . ?
C24 C23 B1 124.2(2) . . ?
C28 C23 B1 119.9(3) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.7(3) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.5(3) . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C5 169.1(2) . . ?
C29 C30 B2 169.7(2) . . ?
C32 C31 B2 120.9(2) . . ?
C36 C31 C32 116.5(2) . . ?
C36 C31 B2 122.5(2) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(3) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(2) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 122.0(2) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C38 C37 B2 122.2(2) . . ?
C42 C37 C38 116.7(2) . . ?
C42 C37 B2 120.7(2) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(2) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(2) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 122.0(3) . . ?
C37 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C56 118.9(2) . . ?
C44 C43 C57 119.3(2) . . ?
C56 C43 C57 121.6(2) . . ?
C43 C44 C45 122.7(2) . . ?
C43 C44 C53 120.5(2) . . ?
C53 C44 C45 116.8(2) . . ?
C3 C45 H45 108.3 . . ?
C44 C45 C3 109.36(17) . . ?
C44 C45 H45 108.3 . . ?
C44 C45 C46 107.01(18) . . ?
C46 C45 C3 115.49(18) . . ?
C46 C45 H45 108.3 . . ?
C47 C46 C45 123.0(2) . . ?
C47 C46 C51 119.0(2) . . ?
C51 C46 C45 117.80(19) . . ?
C46 C47 C48 119.0(2) . . ?
C46 C47 C71 122.2(2) . . ?
C48 C47 C71 118.8(2) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.1(2) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(2) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(2) . . ?
C51 C50 H50 120.4 . . ?
C46 C51 C52 115.64(19) . . ?
C50 C51 C46 121.6(2) . . ?
C50 C51 C52 122.7(2) . . ?
C10 C52 H52 108.3 . . ?
C51 C52 C10 108.9(2) . . ?
C51 C52 H52 108.3 . . ?
C51 C52 C53 106.69(19) . . ?
C53 C52 C10 116.15(18) . . ?
C53 C52 H52 108.3 . . ?
C44 C53 C52 117.0(2) . . ?
C54 C53 C44 119.6(2) . . ?
C54 C53 C52 123.0(2) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(2) . . ?
C56 C55 H55 119.8 . . ?
C43 C56 H56 119.8 . . ?
C55 C56 C43 120.4(2) . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C43 172.5(2) . . ?
C57 C58 B3 169.5(3) . . ?
C60 C59 C64 116.3(2) . . ?
C60 C59 B3 124.2(2) . . ?
C64 C59 B3 119.4(2) . . ?
C59 C60 H60 118.8 . . ?
C59 C60 C61 122.4(2) . . ?
C61 C60 H60 118.8 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.6(2) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(2) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.9(2) . . ?
C64 C63 H63 120.1 . . ?
C59 C64 H64 119.0 . . ?
C63 C64 C59 121.9(2) . . ?
C63 C64 H64 119.0 . . ?
C66 C65 B3 121.4(2) . . ?
C70 C65 C66 115.8(2) . . ?
C70 C65 B3 122.7(2) . . ?
C65 C66 H66 118.6 . . ?
C67 C66 C65 122.8(3) . . ?
C67 C66 H66 118.6 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.1(3) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.5 . . ?
C67 C68 C69 119.0(3) . . ?
C69 C68 H68 120.5 . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.4(2) . . ?
C70 C69 H69 119.8 . . ?
C65 C70 C69 121.8(2) . . ?
C65 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C72 C71 C47 173.4(2) . . ?
C71 C72 B4 171.3(3) . . ?
C74 C73 C78 116.1(2) . . ?
C74 C73 B4 124.5(2) . . ?
C78 C73 B4 119.5(2) . . ?
C73 C74 H74 118.8 . . ?
C73 C74 C75 122.4(3) . . ?
C75 C74 H74 118.8 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.7(3) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 120.3 . . ?
C75 C76 C77 119.4(3) . . ?
C77 C76 H76 120.3 . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.4(3) . . ?
C78 C77 H77 119.8 . . ?
C73 C78 H78 119.0 . . ?
C77 C78 C73 122.1(2) . . ?
C77 C78 H78 119.0 . . ?
C80 C79 C84 116.4(2) . . ?
C80 C79 B4 122.4(2) . . ?
C84 C79 B4 121.1(2) . . ?
C79 C80 H80 118.9 . . ?
C81 C80 C79 122.2(2) . . ?
C81 C80 H80 118.9 . . ?
C80 C81 H81 120.2 . . ?
C82 C81 C80 119.7(2) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 119.9(3) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0(3) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 H84 119.1 . . ?
C83 C84 C79 121.8(2) . . ?
C83 C84 H84 119.1 . . ?
N1 B1 C17 108.8(2) . . ?
C16 B1 N1 106.26(18) . . ?
C16 B1 C17 110.6(2) . . ?
C16 B1 C23 111.5(2) . . ?
C23 B1 N1 106.7(2) . . ?
C23 B1 C17 112.66(19) . . ?
C30 B2 N2 102.65(19) . . ?
C30 B2 C31 113.2(2) . . ?
C30 B2 C37 110.55(18) . . ?
C31 B2 N2 106.55(18) . . ?
C31 B2 C37 115.1(2) . . ?
C37 B2 N2 107.7(2) . . ?
C58 B3 N3 104.23(18) . . ?
C58 B3 C59 108.9(2) . . ?
C58 B3 C65 115.5(2) . . ?
C59 B3 N3 109.95(18) . . ?
C59 B3 C65 112.21(19) . . ?
C65 B3 N3 105.65(18) . . ?
C72 B4 N4 105.18(17) . . ?
C72 B4 C73 113.0(2) . . ?
C72 B4 C79 109.64(19) . . ?
C73 B4 N4 108.50(19) . . ?
C73 B4 C79 113.47(18) . . ?
C79 B4 N4 106.5(2) . . ?
C86 C85 H85 120.4 . . ?
C86 C85 C90 119.3(3) . . ?
C90 C85 H85 120.4 . . ?
C85 C86 H86 119.8 . . ?
C85 C86 C87 120.5(4) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 120.2 . . ?
C86 C87 C88 119.5(4) . . ?
C88 C87 H87 120.2 . . ?
C87 C88 H88 119.8 . . ?
C89 C88 C87 120.5(3) . . ?
C89 C88 H88 119.8 . . ?
C88 C89 H89 120.2 . . ?
C88 C89 C90 119.6(4) . . ?
C90 C89 H89 120.2 . . ?
C85 C90 H90 119.7 . . ?
C89 C90 C85 120.7(4) . . ?
C89 C90 H90 119.7 . . ?
C94A C95A H95A 120.0 . . ?
C94A C95A C96A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C94A C93A C92A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C91A C92A C93A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C92A C91A C96A 120.0 . . ?
C96A C91A H91A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
C91A C96A C95A 120.0 . . ?
C91A C96A H96A 120.0 . . ?
C94B C95B H95B 120.0 . . ?
C94B C95B C96B 120.0 . . ?
C96B C95B H95B 120.0 . . ?
C95B C94B H94B 120.0 . . ?
C93B C94B C95B 120.0 . . ?
C93B C94B H94B 120.0 . . ?
C94B C93B H93B 120.0 . . ?
C94B C93B C92B 120.0 . . ?
C92B C93B H93B 120.0 . . ?
C93B C92B H92B 120.0 . . ?
C93B C92B C91B 120.0 . . ?
C91B C92B H92B 120.0 . . ?
C92B C91B H91B 120.0 . . ?
C96B C91B C92B 120.0 . . ?
C96B C91B H91B 120.0 . . ?
C95B C96B H96B 120.0 . . ?
C91B C96B C95B 120.0 . . ?
C91B C96B H96B 120.0 . . ?
C98 C97 H97 120.1 . . ?
C98 C97 C102 119.8(3) . . ?
C102 C97 H97 120.1 . . ?
C97 C98 H98 119.9 . . ?
C97 C98 C99 120.1(4) . . ?
C99 C98 H98 119.9 . . ?
C98 C99 H99 119.9 . . ?
C100 C99 C98 120.2(4) . . ?
C100 C99 H99 119.9 . . ?
C99 C100 H100 119.6 . . ?
C99 C100 C101 120.7(3) . . ?
C101 C100 H100 119.6 . . ?
C100 C101 H101 120.4 . . ?
C100 C101 C102 119.3(5) . . ?
C102 C101 H101 120.4 . . ?
C97 C102 C101 119.8(4) . . ?
C97 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C104 C103 H103 120.2 . . ?
C105 C103 H103 120.2 2_757 . ?
C105 C103 C104 119.5(4) 2_757 . ?
C103 C104 H104 119.9 . . ?
C105 C104 C103 120.2(4) . . ?
C105 C104 H104 119.9 . . ?
C103 C105 H105 119.9 2_757 . ?
C104 C105 C103 120.3(3) . 2_757 ?
C104 C105 H105 119.9 . . ?
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 H1A 1.03(3) . ?
N1 H1B 1.00(4) . ?
N1 H1C 0.98(4) . ?
N1 B1 1.620(3) . ?
N2 H2A 0.93(4) . ?
N2 H2B 1.04(4) . ?
N2 H2C 0.97(5) . ?
N2 B2 1.639(3) . ?
N3 H3A 0.99(4) . ?
N3 H3B 0.96(4) . ?
N3 H3C 0.95(5) . ?
N3 B3 1.635(3) . ?
N4 H4A 0.93(4) . ?
N4 H4B 1.00(4) . ?
N4 H4C 1.00(5) . ?
N4 B4 1.630(3) . ?
C1 C2 1.394(3) . ?
C1 C14 1.419(3) . ?
C1 C15 1.442(4) . ?
C2 C3 1.524(3) . ?
C2 C11 1.409(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.514(3) . ?
C3 C45 1.611(3) . ?
C4 C5 1.395(4) . ?
C4 C9 1.410(3) . ?
C5 C6 1.408(3) . ?
C5 C29 1.437(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C9 C10 1.507(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.500(3) . ?
C10 C52 1.616(3) . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.209(4) . ?
C16 B1 1.590(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.395(4) . ?
C17 B1 1.624(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(4) . ?
C23 C28 1.406(4) . ?
C23 B1 1.616(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.216(4) . ?
C30 B2 1.580(4) . ?
C31 C32 1.415(3) . ?
C31 C36 1.396(4) . ?
C31 B2 1.600(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(4) . ?
C37 C42 1.399(3) . ?
C37 B2 1.622(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(3) . ?
C43 C56 1.404(4) . ?
C43 C57 1.435(3) . ?
C44 C45 1.495(3) . ?
C44 C53 1.406(3) . ?
C45 H45 1.0000 . ?
C45 C46 1.521(3) . ?
C46 C47 1.402(3) . ?
C46 C51 1.404(3) . ?
C47 C48 1.404(3) . ?
C47 C71 1.434(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.400(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(3) . ?
C51 C52 1.511(3) . ?
C52 H52 1.0000 . ?
C52 C53 1.522(3) . ?
C53 C54 1.382(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.403(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.218(4) . ?
C58 B3 1.583(3) . ?
C59 C60 1.390(3) . ?
C59 C64 1.417(3) . ?
C59 B3 1.618(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.380(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.406(4) . ?
C65 C70 1.402(4) . ?
C65 B3 1.623(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.390(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.404(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.216(4) . ?
C72 B4 1.581(4) . ?
C73 C74 1.394(4) . ?
C73 C78 1.409(4) . ?
C73 B4 1.615(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.399(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.380(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.390(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.379(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.397(3) . ?
C79 C84 1.402(4) . ?
C79 B4 1.626(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.394(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.379(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.381(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.391(4) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.371(7) . ?
C85 C90 1.386(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.382(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.383(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.370(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.376(6) . ?
C90 H90 0.9500 . ?
C95A H95A 0.9500 . ?
C95A C94A 1.3900 . ?
C95A C96A 1.3900 . ?
C94A H94A 0.9500 . ?
C94A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C92A 1.3900 . ?
C92A H92A 0.9500 . ?
C92A C91A 1.3900 . ?
C91A H91A 0.9500 . ?
C91A C96A 1.3900 . ?
C96A H96A 0.9500 . ?
C95B H95B 0.9500 . ?
C95B C94B 1.3900 . ?
C95B C96B 1.3900 . ?
C94B H94B 0.9500 . ?
C94B C93B 1.3900 . ?
C93B H93B 0.9500 . ?
C93B C92B 1.3900 . ?
C92B H92B 0.9500 . ?
C92B C91B 1.3900 . ?
C91B H91B 0.9500 . ?
C91B C96B 1.3900 . ?
C96B H96B 0.9500 . ?
C97 H97 0.9500 . ?
C97 C98 1.369(6) . ?
C97 C102 1.388(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.379(5) . ?
C99 H99 0.9500 . ?
C99 C100 1.367(6) . ?
C100 H100 0.9500 . ?
C100 C101 1.373(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.393(7) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C103 C104 1.400(5) . ?
C103 C105 1.380(5) 2_757 ?
C104 H104 0.9500 . ?
C104 C105 1.380(5) . ?
C105 H105 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307489
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0016 -0.9984 -0.0000 0.0698 -0.0465 -0.0683
-0.0016 0.9984 0.0000 -0.0698 0.0465 0.0683
-1.0000 -0.0009 -0.0010 -0.0567 -0.0883 -0.0330
1.0000 0.0009 0.0010 0.0567 0.0883 0.0330
-0.0022 0.0005 0.9990 0.0255 -0.0250 0.0687
0.0022 -0.0005 -0.9990 -0.0255 0.0250 -0.0687
