#------------------------------------------------------------------------------
#$Date: 2023-07-20 01:54:16 +0300 (Thu, 20 Jul 2023) $
#$Revision: 285278 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713488.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_7713488
loop_
_publ_author_name
'Pascoe, Liam M.'
'Lim, Li Feng'
'Kallmeier, Fabian'
'Cox, Nicholas'
'Brothers, Penelope Jane'
'Hicks, Jamie'
_publ_section_title
;
 One- and two-electron reductions of a bulky BODIPY compound
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02048G
_journal_year                    2023
_chemical_formula_moiety         'C42 H49 B F2 N2'
_chemical_formula_sum            'C42 H49 B F2 N2'
_chemical_formula_weight         630.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-06-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-29 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.951(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4180(3)
_cell_length_b                   17.0027(2)
_cell_length_c                   22.8135(4)
_cell_measurement_reflns_used    10485
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3140
_cell_measurement_theta_min      4.6020
_cell_volume                     7405.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00 106.00   1.00    2.50    --   36.95  38.00  30.00   87
  2  ω     28.00  88.00   1.00    2.50    --   36.95-125.00 -30.00   60
  3  ω     33.00  78.00   1.00    2.50    --   36.95-125.00  90.00   45
  4  ω    -34.00  65.00   1.00    2.50    --   36.95 -19.00-150.00   99
  5  ω     41.00 136.00   1.00   10.00    --  111.00 -25.00  30.00   95
  6  ω     42.00 109.00   1.00   10.00    --  111.00-111.00 -60.00   67
  7  ω     44.00 131.00   1.00   10.00    --  111.00 -64.00  90.00   87
  8  ω     41.00 130.00   1.00   10.00    --  111.00 -25.00 -60.00   89
  9  ω     46.00  94.00   1.00   10.00    --  111.00 -92.00-120.00   48
 10  ω     45.00 114.00   1.00   10.00    --  111.00 -64.00   0.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25731
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.832
_diffrn_reflns_theta_min         4.628
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         14538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0467
_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)+(0.0595P)²+2.2295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11608
_reflns_number_total             14538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02048g2.cif
_cod_data_source_block           1-F
_cod_database_code               7713488
_shelx_shelxl_version_number     2019/3
_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   0.936
_shelx_estimated_absorpt_t_min   0.828
_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.a Ternary CH refined with riding coordinates:
 C31(H31), C73(H73), C19(H19), C28(H28), C61(H61), C16(H16), C58(H58), C70(H70)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C2(H2), C12(H12), C38(H38), C36(H36), C7(H7), C45(H45),
 C24(H24), C50(H50), C13(H13), C80(H80), C49(H49), C78(H78), C54(H54), C14(H14),
  C44(H44), C25(H25), C26(H26), C68(H68), C66(H66), C55(H55), C67(H67), C56(H56)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C62(H62A,H62B,H62C), C32(H32A,H32B,
 H32C), C84(H84A,H84B,H84C), C74(H74A,H74B,H74C), C21(H21A,H21B,H21C), C82(H82A,
 H82B,H82C), C41(H41A,H41B,H41C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C),
 C75(H75A,H75B,H75C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C63(H63A,H63B,H63C), C33(H33A,H33B,H33C), C72(H72A,H72B,H72C), C71(H71A,
 H71B,H71C), C83(H83A,H83B,H83C), C60(H60A,H60B,H60C), C59(H59A,H59B,H59C)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
F2 F 0.71309(5) 0.97989(5) 0.26526(5) 0.0297(2) Uani 1 1 d . . . . .
F1 F 0.78044(5) 0.89508(6) 0.24134(4) 0.0319(2) Uani 1 1 d . . . . .
F3 F 0.29604(6) 0.46799(5) 0.27352(5) 0.0322(2) Uani 1 1 d . . . . .
F4 F 0.20425(5) 0.38245(7) 0.23456(5) 0.0346(2) Uani 1 1 d . . . . .
N1 N 0.66053(6) 0.85900(7) 0.21106(6) 0.0179(2) Uani 1 1 d . . . . .
N2 N 0.75168(6) 0.86067(7) 0.32844(6) 0.0184(2) Uani 1 1 d . . . . .
N3 N 0.30442(7) 0.35213(7) 0.21741(6) 0.0211(3) Uani 1 1 d . . . . .
N4 N 0.31101(7) 0.34424(7) 0.32939(6) 0.0221(3) Uani 1 1 d . . . . .
C5 C 0.65707(7) 0.76482(8) 0.29009(7) 0.0184(3) Uani 1 1 d . . . . .
C34 C 0.62295(7) 0.69537(8) 0.30367(7) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.62870(7) 0.79607(8) 0.22646(7) 0.0188(3) Uani 1 1 d . . . . .
C76 C 0.42754(8) 0.18762(8) 0.31107(7) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.62188(7) 0.87638(8) 0.14672(7) 0.0186(3) Uani 1 1 d . . . . .
C47 C 0.37662(8) 0.25313(8) 0.29655(7) 0.0204(3) Uani 1 1 d . . . . .
C9 C 0.80827(8) 0.87833(8) 0.38559(7) 0.0202(3) Uani 1 1 d . . . . .
C10 C 0.64114(7) 0.94080(8) 0.11379(7) 0.0191(3) Uani 1 1 d . . . . .
C6 C 0.71732(8) 0.79723(8) 0.33996(7) 0.0197(3) Uani 1 1 d . . . . .
C22 C 0.85954(8) 0.94099(8) 0.39275(7) 0.0203(3) Uani 1 1 d . . . . .
C39 C 0.57937(8) 0.70488(8) 0.33388(7) 0.0218(3) Uani 1 1 d . . . . .
C43 C 0.29048(8) 0.37450(9) 0.15593(7) 0.0233(3) Uani 1 1 d . . . . .
C77 C 0.49736(8) 0.20543(9) 0.32795(8) 0.0244(3) Uani 1 1 d . . . . .
C23 C 0.84767(8) 1.01894(9) 0.40635(7) 0.0228(3) Uani 1 1 d . . . . .
C48 C 0.35720(8) 0.28108(9) 0.34335(8) 0.0231(3) Uani 1 1 d . . . . .
C11 C 0.68652(8) 0.92462(9) 0.08611(7) 0.0212(3) Uani 1 1 d . . . . .
C51 C 0.30419(9) 0.36067(9) 0.38423(8) 0.0253(3) Uani 1 1 d . . . . .
C8 C 0.81100(9) 0.82654(9) 0.43523(8) 0.0268(3) Uani 1 1 d . . . . .
H8 H 0.845322 0.826582 0.479986 0.032 Uiso 1 1 calc R U . . .
C46 C 0.35026(8) 0.28830(9) 0.23470(7) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.56832(8) 0.77461(9) 0.16871(7) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.536581 0.733471 0.164613 0.028 Uiso 1 1 calc R U . . .
C15 C 0.61385(9) 1.01676(9) 0.11082(7) 0.0247(3) Uani 1 1 d . . . . .
C35 C 0.63450(8) 0.62037(9) 0.28456(8) 0.0238(3) Uani 1 1 d . . . . .
C81 C 0.40510(9) 0.10898(9) 0.30334(8) 0.0268(3) Uani 1 1 d . . . . .
C52 C 0.24241(8) 0.43960(9) 0.11844(7) 0.0234(3) Uani 1 1 d . . . . .
C2 C 0.56410(8) 0.82457(9) 0.11940(8) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.528718 0.824216 0.075064 0.030 Uiso 1 1 calc R U . . .
C53 C 0.26867(9) 0.51644(9) 0.12314(8) 0.0255(3) Uani 1 1 d . . . . .
C64 C 0.25899(9) 0.42635(9) 0.38571(7) 0.0256(3) Uani 1 1 d . . . . .
C27 C 0.92124(8) 0.92013(9) 0.38942(8) 0.0251(3) Uani 1 1 d . . . . .
C12 C 0.70444(9) 0.98586(10) 0.05605(8) 0.0290(3) Uani 1 1 d . . . . .
H12 H 0.734892 0.975868 0.036930 0.035 Uiso 1 1 calc R U . . .
C38 C 0.54462(9) 0.63914(10) 0.34134(8) 0.0282(3) Uani 1 1 d . . . . .
H38 H 0.514628 0.645202 0.361507 0.034 Uiso 1 1 calc R U . . .
C65 C 0.18763(9) 0.41217(10) 0.36634(8) 0.0272(3) Uani 1 1 d . . . . .
C36 C 0.59877(10) 0.55667(9) 0.29301(8) 0.0306(4) Uani 1 1 d . . . . .
H36 H 0.606051 0.505854 0.279900 0.037 Uiso 1 1 calc R U . . .
C7 C 0.75479(8) 0.77599(9) 0.40685(7) 0.0249(3) Uani 1 1 d . . . . .
H7 H 0.743398 0.734604 0.428305 0.030 Uiso 1 1 calc R U . . .
C45 C 0.36432(9) 0.27135(9) 0.18123(8) 0.0267(3) Uani 1 1 d . . . . .
H45 H 0.393655 0.230636 0.179211 0.032 Uiso 1 1 calc R U . . .
C31 C 0.78086(9) 1.04216(10) 0.40923(8) 0.0287(3) Uani 1 1 d . . . . .
H31 H 0.745963 0.999022 0.388473 0.034 Uiso 1 1 calc R U . . .
C73 C 0.15674(9) 0.33025(10) 0.34853(8) 0.0295(3) Uani 1 1 d . . . . .
H73 H 0.190312 0.297278 0.339839 0.035 Uiso 1 1 calc R U . . .
C24 C 0.89994(9) 1.07444(9) 0.41872(8) 0.0300(3) Uani 1 1 d . . . . .
H24 H 0.893145 1.127156 0.428405 0.036 Uiso 1 1 calc R U . . .
C50 C 0.34582(10) 0.30801(11) 0.43445(8) 0.0332(4) Uani 1 1 d . . . . .
H50 H 0.350313 0.306703 0.477823 0.040 Uiso 1 1 calc R U . . .
C13 C 0.67865(10) 1.06084(10) 0.05361(9) 0.0330(4) Uani 1 1 d . . . . .
H13 H 0.691959 1.102083 0.033481 0.040 Uiso 1 1 calc R U . . .
C19 C 0.71319(8) 0.84202(9) 0.08572(8) 0.0247(3) Uani 1 1 d . . . . .
H19 H 0.705507 0.810220 0.118761 0.030 Uiso 1 1 calc R U . . .
C28 C 0.93440(8) 0.83719(9) 0.37263(9) 0.0288(3) Uani 1 1 d . . . . .
H28 H 0.890411 0.806236 0.359769 0.035 Uiso 1 1 calc R U . . .
C80 C 0.45385(10) 0.04999(9) 0.31253(9) 0.0341(4) Uani 1 1 d . . . . .
H80 H 0.439200 -0.003360 0.307990 0.041 Uiso 1 1 calc R U . . .
C69 C 0.28802(10) 0.50209(10) 0.40450(8) 0.0299(4) Uani 1 1 d . . . . .
C49 C 0.37900(9) 0.25852(10) 0.40926(8) 0.0293(3) Uani 1 1 d . . . . .
H49 H 0.410521 0.217158 0.432045 0.035 Uiso 1 1 calc R U . . .
C61 C 0.34298(9) 0.53789(10) 0.17278(9) 0.0303(3) Uani 1 1 d . . . . .
H61 H 0.361384 0.493923 0.205323 0.036 Uiso 1 1 calc R U . . .
C37 C 0.55275(9) 0.56521(9) 0.32007(8) 0.0300(4) Uani 1 1 d . . . . .
C78 C 0.54379(9) 0.14461(10) 0.33577(9) 0.0316(4) Uani 1 1 d . . . . .
H78 H 0.591078 0.156808 0.346669 0.038 Uiso 1 1 calc R U . . .
C54 C 0.22462(10) 0.57343(10) 0.08060(9) 0.0326(4) Uani 1 1 d . . . . .
H54 H 0.241510 0.625513 0.082545 0.039 Uiso 1 1 calc R U . . .
C57 C 0.17276(9) 0.42094(10) 0.07432(8) 0.0296(3) Uani 1 1 d . . . . .
C14 C 0.63350(10) 1.07601(9) 0.08039(8) 0.0309(4) Uani 1 1 d . . . . .
H14 H 0.615598 1.127669 0.077999 0.037 Uiso 1 1 calc R U . . .
C44 C 0.32739(9) 0.32508(10) 0.13259(8) 0.0292(3) Uani 1 1 d . . . . .
H44 H 0.326833 0.328347 0.090781 0.035 Uiso 1 1 calc R U . . .
C25 C 0.96159(9) 1.05394(10) 0.41713(10) 0.0359(4) Uani 1 1 d . . . . .
H25 H 0.996986 1.092407 0.426290 0.043 Uiso 1 1 calc R U . . .
C26 C 0.97203(9) 0.97783(10) 0.40229(10) 0.0335(4) Uani 1 1 d . . . . .
H26 H 1.014404 0.964638 0.400844 0.040 Uiso 1 1 calc R U . . .
C40 C 0.56932(10) 0.78389(10) 0.35810(9) 0.0326(4) Uani 1 1 d . . . . .
H40A H 0.612553 0.799286 0.396609 0.049 Uiso 1 1 calc R U . . .
H40B H 0.530977 0.780769 0.370255 0.049 Uiso 1 1 calc R U . . .
H40C H 0.557874 0.823066 0.323215 0.049 Uiso 1 1 calc R U . . .
C68 C 0.24367(11) 0.56311(10) 0.40260(9) 0.0353(4) Uani 1 1 d . . . . .
H68 H 0.262131 0.614601 0.415223 0.042 Uiso 1 1 calc R U . . .
C16 C 0.56169(10) 1.03453(10) 0.13693(9) 0.0328(4) Uani 1 1 d . . . . .
H16 H 0.559258 0.987570 0.162206 0.039 Uiso 1 1 calc R U . . .
C66 C 0.14551(10) 0.47508(10) 0.36510(9) 0.0338(4) Uani 1 1 d . . . . .
H66 H 0.097167 0.466579 0.352064 0.041 Uiso 1 1 calc R U . . .
C79 C 0.52281(10) 0.06645(10) 0.32805(9) 0.0341(4) Uani 1 1 d . . . . .
C55 C 0.15666(10) 0.55532(11) 0.03559(9) 0.0388(4) Uani 1 1 d . . . . .
H55 H 0.127666 0.594693 0.006396 0.047 Uiso 1 1 calc R U . . .
C67 C 0.17321(10) 0.54986(11) 0.38261(10) 0.0366(4) Uani 1 1 d . . . . .
H67 H 0.143649 0.592373 0.380906 0.044 Uiso 1 1 calc R U . . .
C42 C 0.68556(11) 0.60750(11) 0.25708(10) 0.0382(4) Uani 1 1 d . . . . .
H42A H 0.675108 0.644012 0.220560 0.057 Uiso 1 1 calc R U . . .
H42B H 0.681571 0.553286 0.241184 0.057 Uiso 1 1 calc R U . . .
H42C H 0.733304 0.616816 0.291563 0.057 Uiso 1 1 calc R U . . .
C62 C 0.34536(10) 0.61282(11) 0.21082(10) 0.0370(4) Uani 1 1 d . . . . .
H62A H 0.328394 0.657315 0.180276 0.055 Uiso 1 1 calc R U . . .
H62B H 0.393670 0.622892 0.243808 0.055 Uiso 1 1 calc R U . . .
H62C H 0.315542 0.606276 0.232758 0.055 Uiso 1 1 calc R U . . .
C32 C 0.74931(10) 1.11791(10) 0.37129(10) 0.0383(4) Uani 1 1 d . . . . .
H32A H 0.783002 1.160987 0.390076 0.057 Uiso 1 1 calc R U . . .
H32B H 0.706308 1.130624 0.374450 0.057 Uiso 1 1 calc R U . . .
H32C H 0.738389 1.110718 0.325014 0.057 Uiso 1 1 calc R U . . .
C58 C 0.14361(10) 0.33845(11) 0.07022(9) 0.0378(4) Uani 1 1 d . . . . .
H58 H 0.178405 0.308232 0.108824 0.045 Uiso 1 1 calc R U . . .
C84 C 0.52261(9) 0.28935(9) 0.33829(10) 0.0361(4) Uani 1 1 d . . . . .
H84A H 0.502649 0.316908 0.295965 0.054 Uiso 1 1 calc R U . . .
H84B H 0.573836 0.290176 0.357478 0.054 Uiso 1 1 calc R U . . .
H84C H 0.507759 0.315579 0.368151 0.054 Uiso 1 1 calc R U . . .
C56 C 0.13069(10) 0.48024(11) 0.03284(9) 0.0377(4) Uani 1 1 d . . . . .
H56 H 0.083611 0.468825 0.002337 0.045 Uiso 1 1 calc R U . . .
C74 C 0.08652(10) 0.32817(12) 0.28698(10) 0.0399(4) Uani 1 1 d . . . . .
H74A H 0.051420 0.356329 0.295321 0.060 Uiso 1 1 calc R U . . .
H74B H 0.071743 0.273421 0.275446 0.060 Uiso 1 1 calc R U . . .
H74C H 0.091230 0.353416 0.250566 0.060 Uiso 1 1 calc R U . . .
C70 C 0.36561(10) 0.51733(12) 0.42802(10) 0.0377(4) Uani 1 1 d . . . . .
H70 H 0.385312 0.471640 0.414277 0.045 Uiso 1 1 calc R U . . .
B1 B 0.72840(8) 0.90193(10) 0.26070(8) 0.0194(3) Uani 1 1 d . . . . .
B2 B 0.27620(9) 0.38974(10) 0.26275(8) 0.0233(3) Uani 1 1 d . . . . .
C21 C 0.79111(10) 0.83949(12) 0.10461(11) 0.0429(5) Uani 1 1 d . . . . .
H21A H 0.799643 0.866936 0.071144 0.064 Uiso 1 1 calc R U . . .
H21B H 0.806305 0.784639 0.107560 0.064 Uiso 1 1 calc R U . . .
H21C H 0.817515 0.865276 0.147273 0.064 Uiso 1 1 calc R U . . .
C82 C 0.33024(10) 0.08792(12) 0.28415(11) 0.0428(5) Uani 1 1 d . . . . .
H82A H 0.317995 0.105179 0.318621 0.064 Uiso 1 1 calc R U . . .
H82B H 0.324287 0.030806 0.278629 0.064 Uiso 1 1 calc R U . . .
H82C H 0.299571 0.114011 0.242666 0.064 Uiso 1 1 calc R U . . .
C41 C 0.51266(12) 0.49475(11) 0.32550(11) 0.0474(5) Uani 1 1 d . . . . .
H41A H 0.545338 0.457346 0.357306 0.071 Uiso 1 1 calc R U . . .
H41B H 0.488205 0.469281 0.282443 0.071 Uiso 1 1 calc R U . . .
H41C H 0.478429 0.511923 0.340282 0.071 Uiso 1 1 calc R U . . .
C20 C 0.67107(11) 0.80419(11) 0.01858(9) 0.0414(4) Uani 1 1 d . . . . .
H20A H 0.621481 0.802490 0.008494 0.062 Uiso 1 1 calc R U . . .
H20B H 0.688102 0.750579 0.019077 0.062 Uiso 1 1 calc R U . . .
H20C H 0.676539 0.835179 -0.015027 0.062 Uiso 1 1 calc R U . . .
C18 C 0.48891(10) 1.04730(13) 0.07949(11) 0.0442(5) Uani 1 1 d . . . . .
H18A H 0.490916 1.090163 0.051676 0.066 Uiso 1 1 calc R U . . .
H18B H 0.455774 1.060965 0.096575 0.066 Uiso 1 1 calc R U . . .
H18C H 0.473443 0.998941 0.053444 0.066 Uiso 1 1 calc R U . . .
C75 C 0.14965(13) 0.29325(12) 0.40654(10) 0.0473(5) Uani 1 1 d . . . . .
H75A H 0.195772 0.291052 0.444949 0.071 Uiso 1 1 calc R U . . .
H75B H 0.130760 0.239892 0.394770 0.071 Uiso 1 1 calc R U . . .
H75C H 0.117892 0.325166 0.416967 0.071 Uiso 1 1 calc R U . . .
C17 C 0.58383(13) 1.10524(13) 0.18347(10) 0.0492(5) Uani 1 1 d . . . . .
H17A H 0.630274 1.095497 0.220018 0.074 Uiso 1 1 calc R U . . .
H17B H 0.549885 1.113146 0.200708 0.074 Uiso 1 1 calc R U . . .
H17C H 0.585501 1.152369 0.159491 0.074 Uiso 1 1 calc R U . . .
C29 C 0.99234(12) 0.79741(12) 0.43270(12) 0.0543(6) Uani 1 1 d . . . . .
H29A H 1.036238 0.826496 0.446291 0.081 Uiso 1 1 calc R U . . .
H29B H 0.998508 0.743262 0.421542 0.081 Uiso 1 1 calc R U . . .
H29C H 0.979443 0.796964 0.468786 0.081 Uiso 1 1 calc R U . . .
C30 C 0.95162(12) 0.83596(12) 0.31481(11) 0.0448(5) Uani 1 1 d . . . . .
H30A H 0.914911 0.863728 0.277437 0.067 Uiso 1 1 calc R U . . .
H30B H 0.954295 0.781366 0.302351 0.067 Uiso 1 1 calc R U . . .
H30C H 0.996736 0.861985 0.327421 0.067 Uiso 1 1 calc R U . . .
C63 C 0.39115(11) 0.54589(15) 0.14047(12) 0.0507(5) Uani 1 1 d . . . . .
H63A H 0.394060 0.495332 0.121224 0.076 Uiso 1 1 calc R U . . .
H63B H 0.437968 0.561606 0.173536 0.076 Uiso 1 1 calc R U . . .
H63C H 0.372434 0.585888 0.105833 0.076 Uiso 1 1 calc R U . . .
C33 C 0.79436(14) 1.04971(15) 0.48069(11) 0.0545(6) Uani 1 1 d . . . . .
H33A H 0.810598 0.999130 0.503077 0.082 Uiso 1 1 calc R U . . .
H33B H 0.750911 1.064952 0.482065 0.082 Uiso 1 1 calc R U . . .
H33C H 0.830228 1.089901 0.502814 0.082 Uiso 1 1 calc R U . . .
C72 C 0.37970(13) 0.59151(14) 0.39828(12) 0.0526(6) Uani 1 1 d . . . . .
H72A H 0.356363 0.587265 0.350217 0.079 Uiso 1 1 calc R U . . .
H72B H 0.430256 0.597524 0.413882 0.079 Uiso 1 1 calc R U . . .
H72C H 0.361516 0.637396 0.411623 0.079 Uiso 1 1 calc R U . . .
C71 C 0.40333(12) 0.52172(17) 0.50333(11) 0.0580(6) Uani 1 1 d . . . . .
H71A H 0.384172 0.565395 0.518171 0.087 Uiso 1 1 calc R U . . .
H71B H 0.453505 0.530255 0.518204 0.087 Uiso 1 1 calc R U . . .
H71C H 0.396430 0.472310 0.521748 0.087 Uiso 1 1 calc R U . . .
C83 C 0.57443(13) 0.00158(12) 0.33580(14) 0.0566(6) Uani 1 1 d . . . . .
H83A H 0.594936 -0.018582 0.380922 0.085 Uiso 1 1 calc R U . . .
H83B H 0.611653 0.022471 0.326481 0.085 Uiso 1 1 calc R U . . .
H83C H 0.550115 -0.041124 0.305004 0.085 Uiso 1 1 calc R U . . .
C60 C 0.13631(18) 0.29661(14) 0.00840(12) 0.0695(8) Uani 1 1 d . . . . .
H60A H 0.102408 0.324789 -0.030508 0.104 Uiso 1 1 calc R U . . .
H60B H 0.119965 0.242671 0.007935 0.104 Uiso 1 1 calc R U . . .
H60C H 0.181858 0.295451 0.007991 0.104 Uiso 1 1 calc R U . . .
C59 C 0.07478(13) 0.33885(17) 0.07493(16) 0.0683(7) Uani 1 1 d . . . . .
H59A H 0.081320 0.366556 0.114984 0.102 Uiso 1 1 calc R U . . .
H59B H 0.060092 0.284595 0.076391 0.102 Uiso 1 1 calc R U . . .
H59C H 0.038711 0.365649 0.036448 0.102 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 B1 125.17(12) . . ?
C1 N1 C4 108.19(12) . . ?
C1 N1 B1 126.63(12) . . ?
C9 N2 C6 107.98(12) . . ?
C9 N2 B1 126.90(12) . . ?
C6 N2 B1 125.11(12) . . ?
C43 N3 C46 107.99(12) . . ?
C43 N3 B2 127.35(13) . . ?
C46 N3 B2 124.66(12) . . ?
C48 N4 B2 125.43(12) . . ?
C51 N4 C48 108.07(13) . . ?
C51 N4 B2 126.45(13) . . ?
C4 C5 C34 119.48(13) . . ?
C6 C5 C34 120.25(13) . . ?
C6 C5 C4 120.26(13) . . ?
C39 C34 C5 120.64(13) . . ?
C39 C34 C35 120.55(13) . . ?
C35 C34 C5 118.81(13) . . ?
N1 C4 C5 121.32(13) . . ?
N1 C4 C3 107.95(12) . . ?
C5 C4 C3 130.73(13) . . ?
C77 C76 C47 118.94(13) . . ?
C77 C76 C81 120.21(14) . . ?
C81 C76 C47 120.69(14) . . ?
N1 C1 C10 122.39(13) . . ?
N1 C1 C2 109.02(12) . . ?
C2 C1 C10 128.59(13) . . ?
C48 C47 C76 121.89(13) . . ?
C48 C47 C46 120.29(13) . . ?
C46 C47 C76 117.78(13) . . ?
N2 C9 C22 124.10(13) . . ?
N2 C9 C8 109.12(13) . . ?
C8 C9 C22 126.76(13) . . ?
C11 C10 C1 119.27(13) . . ?
C11 C10 C15 121.00(13) . . ?
C15 C10 C1 119.73(13) . . ?
N2 C6 C7 108.13(12) . . ?
C5 C6 N2 121.67(13) . . ?
C5 C6 C7 130.19(13) . . ?
C23 C22 C9 120.02(14) . . ?
C27 C22 C9 118.71(13) . . ?
C27 C22 C23 121.18(14) . . ?
C34 C39 C40 121.52(13) . . ?
C38 C39 C34 118.67(14) . . ?
C38 C39 C40 119.81(14) . . ?
N3 C43 C52 125.17(13) . . ?
N3 C43 C44 109.04(13) . . ?
C44 C43 C52 125.77(14) . . ?
C76 C77 C84 120.78(14) . . ?
C78 C77 C76 119.22(14) . . ?
C78 C77 C84 119.99(15) . . ?
C22 C23 C31 121.52(14) . . ?
C24 C23 C22 118.23(15) . . ?
C24 C23 C31 120.24(14) . . ?
N4 C48 C49 108.09(13) . . ?
C47 C48 N4 120.96(13) . . ?
C47 C48 C49 130.88(14) . . ?
C10 C11 C19 121.51(13) . . ?
C12 C11 C10 118.41(14) . . ?
C12 C11 C19 120.03(14) . . ?
N4 C51 C64 121.32(14) . . ?
N4 C51 C50 109.10(14) . . ?
C50 C51 C64 129.58(14) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 C9 107.56(13) . . ?
C7 C8 H8 126.2 . . ?
N3 C46 C45 108.23(13) . . ?
C47 C46 N3 121.99(13) . . ?
C47 C46 C45 129.74(14) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 C4 107.17(13) . . ?
C2 C3 H3 126.4 . . ?
C10 C15 C16 121.88(14) . . ?
C14 C15 C10 118.39(15) . . ?
C14 C15 C16 119.67(14) . . ?
C34 C35 C42 121.67(14) . . ?
C36 C35 C34 118.63(14) . . ?
C36 C35 C42 119.68(15) . . ?
C76 C81 C82 121.53(15) . . ?
C80 C81 C76 118.42(15) . . ?
C80 C81 C82 120.03(15) . . ?
C53 C52 C43 119.86(14) . . ?
C57 C52 C43 118.44(14) . . ?
C57 C52 C53 121.44(14) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 C1 107.67(13) . . ?
C3 C2 H2 126.2 . . ?
C52 C53 C61 121.76(14) . . ?
C54 C53 C52 118.14(16) . . ?
C54 C53 C61 120.10(15) . . ?
C65 C64 C51 119.33(15) . . ?
C65 C64 C69 121.27(15) . . ?
C69 C64 C51 119.37(15) . . ?
C22 C27 C28 122.31(14) . . ?
C26 C27 C22 118.35(15) . . ?
C26 C27 C28 119.34(15) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.05(15) . . ?
C13 C12 H12 119.5 . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.66(15) . . ?
C37 C38 H38 119.2 . . ?
C64 C65 C73 121.46(14) . . ?
C66 C65 C64 118.49(15) . . ?
C66 C65 C73 120.04(16) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.82(15) . . ?
C37 C36 H36 119.1 . . ?
C6 C7 H7 126.4 . . ?
C8 C7 C6 107.20(13) . . ?
C8 C7 H7 126.4 . . ?
C46 C45 H45 126.5 . . ?
C44 C45 C46 106.94(13) . . ?
C44 C45 H45 126.5 . . ?
C23 C31 H31 107.8 . . ?
C23 C31 C32 112.28(14) . . ?
C23 C31 C33 110.06(16) . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C33 C31 C32 110.80(16) . . ?
C65 C73 H73 107.6 . . ?
C65 C73 C74 113.39(15) . . ?
C65 C73 C75 110.33(14) . . ?
C74 C73 H73 107.6 . . ?
C74 C73 C75 110.09(16) . . ?
C75 C73 H73 107.6 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.93(15) . . ?
C25 C24 H24 119.5 . . ?
C51 C50 H50 126.2 . . ?
C49 C50 C51 107.69(14) . . ?
C49 C50 H50 126.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.12(15) . . ?
C14 C13 H13 119.9 . . ?
C11 C19 H19 107.8 . . ?
C11 C19 C21 113.04(14) . . ?
C11 C19 C20 110.10(13) . . ?
C21 C19 H19 107.8 . . ?
C21 C19 C20 110.24(15) . . ?
C20 C19 H19 107.8 . . ?
C27 C28 H28 107.7 . . ?
C27 C28 C29 110.64(15) . . ?
C27 C28 C30 112.10(14) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 110.72(17) . . ?
C81 C80 H80 118.9 . . ?
C79 C80 C81 122.24(15) . . ?
C79 C80 H80 118.9 . . ?
C64 C69 C70 121.63(15) . . ?
C68 C69 C64 118.03(16) . . ?
C68 C69 C70 120.32(16) . . ?
C48 C49 H49 126.5 . . ?
C50 C49 C48 107.05(14) . . ?
C50 C49 H49 126.5 . . ?
C53 C61 H61 107.5 . . ?
C53 C61 C62 112.13(14) . . ?
C53 C61 C63 111.77(15) . . ?
C62 C61 H61 107.5 . . ?
C63 C61 H61 107.5 . . ?
C63 C61 C62 110.17(16) . . ?
C38 C37 C36 118.54(14) . . ?
C38 C37 C41 121.59(17) . . ?
C36 C37 C41 119.88(17) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 C77 121.65(16) . . ?
C79 C78 H78 119.2 . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 120.99(16) . . ?
C55 C54 H54 119.5 . . ?
C52 C57 C58 121.65(15) . . ?
C56 C57 C52 118.12(16) . . ?
C56 C57 C58 120.21(16) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 121.03(15) . . ?
C13 C14 H14 119.5 . . ?
C43 C44 H44 126.1 . . ?
C45 C44 C43 107.81(14) . . ?
C45 C44 H44 126.1 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.36(15) . . ?
C26 C25 H25 119.8 . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 120.91(16) . . ?
C25 C26 H26 119.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C69 C68 H68 119.5 . . ?
C67 C68 C69 121.02(16) . . ?
C67 C68 H68 119.5 . . ?
C15 C16 H16 107.9 . . ?
C15 C16 C18 109.75(14) . . ?
C15 C16 C17 112.18(16) . . ?
C18 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C18 110.95(15) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.77(17) . . ?
C67 C66 H66 119.6 . . ?
C80 C79 C78 118.23(15) . . ?
C80 C79 C83 121.41(17) . . ?
C78 C79 C83 120.36(18) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.38(16) . . ?
C56 C55 H55 119.8 . . ?
C68 C67 C66 120.40(16) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C57 C58 H58 107.4 . . ?
C57 C58 C60 110.77(17) . . ?
C57 C58 C59 111.99(18) . . ?
C60 C58 H58 107.4 . . ?
C60 C58 C59 111.7(2) . . ?
C59 C58 H58 107.4 . . ?
C77 C84 H84A 109.5 . . ?
C77 C84 H84B 109.5 . . ?
C77 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C57 C56 H56 119.6 . . ?
C55 C56 C57 120.86(17) . . ?
C55 C56 H56 119.6 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C69 C70 H70 107.8 . . ?
C69 C70 C72 112.89(18) . . ?
C69 C70 C71 109.91(16) . . ?
C72 C70 H70 107.8 . . ?
C72 C70 C71 110.37(18) . . ?
C71 C70 H70 107.8 . . ?
F2 B1 N1 109.19(12) . . ?
F2 B1 N2 109.73(12) . . ?
F1 B1 F2 111.08(12) . . ?
F1 B1 N1 110.52(12) . . ?
F1 B1 N2 109.76(12) . . ?
N2 B1 N1 106.45(11) . . ?
F3 B2 N3 109.47(13) . . ?
F3 B2 N4 109.30(13) . . ?
F4 B2 F3 110.92(13) . . ?
F4 B2 N3 110.01(13) . . ?
F4 B2 N4 110.41(13) . . ?
N3 B2 N4 106.64(12) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
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
F2 B1 1.3807(19) . ?
F1 B1 1.3775(19) . ?
F3 B2 1.384(2) . ?
F4 B2 1.380(2) . ?
N1 C4 1.3965(17) . ?
N1 C1 1.3511(18) . ?
N1 B1 1.5608(19) . ?
N2 C9 1.3515(18) . ?
N2 C6 1.3963(18) . ?
N2 B1 1.5589(19) . ?
N3 C43 1.3496(19) . ?
N3 C46 1.3951(18) . ?
N3 B2 1.5525(19) . ?
N4 C48 1.3956(19) . ?
N4 C51 1.3530(19) . ?
N4 B2 1.561(2) . ?
C5 C34 1.4930(18) . ?
C5 C4 1.400(2) . ?
C5 C6 1.390(2) . ?
C34 C39 1.398(2) . ?
C34 C35 1.405(2) . ?
C4 C3 1.413(2) . ?
C76 C47 1.4873(19) . ?
C76 C77 1.398(2) . ?
C76 C81 1.405(2) . ?
C1 C10 1.4884(19) . ?
C1 C2 1.413(2) . ?
C47 C48 1.393(2) . ?
C47 C46 1.395(2) . ?
C9 C22 1.4850(19) . ?
C9 C8 1.415(2) . ?
C10 C11 1.406(2) . ?
C10 C15 1.407(2) . ?
C6 C7 1.412(2) . ?
C22 C23 1.410(2) . ?
C22 C27 1.403(2) . ?
C39 C38 1.395(2) . ?
C39 C40 1.505(2) . ?
C43 C52 1.489(2) . ?
C43 C44 1.413(2) . ?
C77 C78 1.389(2) . ?
C77 C84 1.506(2) . ?
C23 C31 1.514(2) . ?
C23 C24 1.392(2) . ?
C48 C49 1.411(2) . ?
C11 C12 1.393(2) . ?
C11 C19 1.518(2) . ?
C51 C64 1.488(2) . ?
C51 C50 1.408(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.379(2) . ?
C46 C45 1.412(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(2) . ?
C15 C14 1.392(2) . ?
C15 C16 1.516(2) . ?
C35 C36 1.389(2) . ?
C35 C42 1.503(2) . ?
C81 C80 1.393(2) . ?
C81 C82 1.502(2) . ?
C52 C53 1.407(2) . ?
C52 C57 1.406(2) . ?
C2 H2 0.9500 . ?
C53 C61 1.521(2) . ?
C53 C54 1.393(2) . ?
C64 C65 1.406(2) . ?
C64 C69 1.410(2) . ?
C27 C28 1.521(2) . ?
C27 C26 1.394(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(2) . ?
C65 C73 1.516(2) . ?
C65 C66 1.391(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C7 H7 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.377(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.528(2) . ?
C31 C33 1.527(2) . ?
C73 H73 1.0000 . ?
C73 C74 1.523(3) . ?
C73 C75 1.534(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.383(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C19 H19 1.0000 . ?
C19 C21 1.524(2) . ?
C19 C20 1.524(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.528(2) . ?
C28 C30 1.522(3) . ?
C80 H80 0.9500 . ?
C80 C79 1.383(3) . ?
C69 C68 1.394(2) . ?
C69 C70 1.519(3) . ?
C49 H49 0.9500 . ?
C61 H61 1.0000 . ?
C61 C62 1.529(2) . ?
C61 C63 1.522(2) . ?
C37 C41 1.511(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.388(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(3) . ?
C57 C58 1.521(2) . ?
C57 C56 1.397(2) . ?
C14 H14 0.9500 . ?
C44 H44 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.381(2) . ?
C26 H26 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C67 1.383(3) . ?
C16 H16 1.0000 . ?
C16 C18 1.531(3) . ?
C16 C17 1.530(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(3) . ?
C79 C83 1.514(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(3) . ?
C67 H67 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C60 1.523(3) . ?
C58 C59 1.526(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C56 H56 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C72 1.526(3) . ?
C70 C71 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
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 C4 C3 C2 -0.23(17) . . . . ?
N1 C1 C10 C11 88.07(18) . . . . ?
N1 C1 C10 C15 -91.89(18) . . . . ?
N1 C1 C2 C3 -0.14(18) . . . . ?
N2 C9 C22 C23 87.45(19) . . . . ?
N2 C9 C22 C27 -96.10(18) . . . . ?
N2 C9 C8 C7 0.54(19) . . . . ?
N2 C6 C7 C8 0.24(18) . . . . ?
N3 C43 C52 C53 90.3(2) . . . . ?
N3 C43 C52 C57 -95.53(19) . . . . ?
N3 C43 C44 C45 0.2(2) . . . . ?
N3 C46 C45 C44 0.36(19) . . . . ?
N4 C48 C49 C50 0.09(19) . . . . ?
N4 C51 C64 C65 88.2(2) . . . . ?
N4 C51 C64 C69 -89.8(2) . . . . ?
N4 C51 C50 C49 0.3(2) . . . . ?
C5 C34 C39 C38 175.45(14) . . . . ?
C5 C34 C39 C40 -4.4(2) . . . . ?
C5 C34 C35 C36 -175.48(14) . . . . ?
C5 C34 C35 C42 6.1(2) . . . . ?
C5 C4 C3 C2 179.90(15) . . . . ?
C5 C6 C7 C8 179.70(16) . . . . ?
C34 C5 C4 N1 -177.45(12) . . . . ?
C34 C5 C4 C3 2.4(2) . . . . ?
C34 C5 C6 N2 178.05(13) . . . . ?
C34 C5 C6 C7 -1.3(2) . . . . ?
C34 C39 C38 C37 0.5(2) . . . . ?
C34 C35 C36 C37 -0.5(2) . . . . ?
C4 N1 C1 C10 -179.83(13) . . . . ?
C4 N1 C1 C2 0.00(16) . . . . ?
C4 N1 B1 F2 -118.44(14) . . . . ?
C4 N1 B1 F1 119.09(14) . . . . ?
C4 N1 B1 N2 -0.05(19) . . . . ?
C4 C5 C34 C39 -101.06(17) . . . . ?
C4 C5 C34 C35 77.92(18) . . . . ?
C4 C5 C6 N2 -0.7(2) . . . . ?
C4 C5 C6 C7 179.91(15) . . . . ?
C4 C3 C2 C1 0.23(18) . . . . ?
C76 C47 C48 N4 177.98(13) . . . . ?
C76 C47 C48 C49 1.3(3) . . . . ?
C76 C47 C46 N3 -177.44(13) . . . . ?
C76 C47 C46 C45 0.1(2) . . . . ?
C76 C77 C78 C79 -0.8(3) . . . . ?
C76 C81 C80 C79 -0.9(3) . . . . ?
C1 N1 C4 C5 -179.97(13) . . . . ?
C1 N1 C4 C3 0.15(16) . . . . ?
C1 N1 B1 F2 60.45(18) . . . . ?
C1 N1 B1 F1 -62.02(19) . . . . ?
C1 N1 B1 N2 178.83(13) . . . . ?
C1 C10 C11 C12 -179.41(14) . . . . ?
C1 C10 C11 C19 3.4(2) . . . . ?
C1 C10 C15 C14 179.23(14) . . . . ?
C1 C10 C15 C16 -3.5(2) . . . . ?
C47 C76 C77 C78 -174.24(15) . . . . ?
C47 C76 C77 C84 6.3(2) . . . . ?
C47 C76 C81 C80 174.98(15) . . . . ?
C47 C76 C81 C82 -3.7(2) . . . . ?
C47 C48 C49 C50 177.11(17) . . . . ?
C47 C46 C45 C44 -177.45(16) . . . . ?
C9 N2 C6 C5 -179.42(14) . . . . ?
C9 N2 C6 C7 0.09(17) . . . . ?
C9 N2 B1 F2 -62.40(19) . . . . ?
C9 N2 B1 F1 59.93(19) . . . . ?
C9 N2 B1 N1 179.57(13) . . . . ?
C9 C22 C23 C31 -4.4(2) . . . . ?
C9 C22 C23 C24 174.14(14) . . . . ?
C9 C22 C27 C28 5.7(2) . . . . ?
C9 C22 C27 C26 -174.08(15) . . . . ?
C9 C8 C7 C6 -0.47(19) . . . . ?
C10 C1 C2 C3 179.67(14) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C10 C11 C19 C21 -136.16(16) . . . . ?
C10 C11 C19 C20 100.05(18) . . . . ?
C10 C15 C14 C13 0.1(3) . . . . ?
C10 C15 C16 C18 -106.93(18) . . . . ?
C10 C15 C16 C17 129.24(17) . . . . ?
C6 N2 C9 C22 177.88(14) . . . . ?
C6 N2 C9 C8 -0.39(17) . . . . ?
C6 N2 B1 F2 118.71(15) . . . . ?
C6 N2 B1 F1 -118.96(15) . . . . ?
C6 N2 B1 N1 0.68(19) . . . . ?
C6 C5 C34 C39 80.19(19) . . . . ?
C6 C5 C34 C35 -100.83(17) . . . . ?
C6 C5 C4 N1 1.3(2) . . . . ?
C6 C5 C4 C3 -178.84(15) . . . . ?
C22 C9 C8 C7 -177.67(15) . . . . ?
C22 C23 C31 C32 -133.89(16) . . . . ?
C22 C23 C31 C33 102.18(18) . . . . ?
C22 C23 C24 C25 0.6(2) . . . . ?
C22 C27 C28 C29 -110.51(19) . . . . ?
C22 C27 C28 C30 125.37(17) . . . . ?
C22 C27 C26 C25 -0.8(3) . . . . ?
C39 C34 C35 C36 3.5(2) . . . . ?
C39 C34 C35 C42 -174.93(15) . . . . ?
C39 C38 C37 C36 2.4(3) . . . . ?
C39 C38 C37 C41 -177.30(16) . . . . ?
C43 N3 C46 C47 177.80(14) . . . . ?
C43 N3 C46 C45 -0.22(18) . . . . ?
C43 N3 B2 F3 -59.3(2) . . . . ?
C43 N3 B2 F4 62.9(2) . . . . ?
C43 N3 B2 N4 -177.41(14) . . . . ?
C43 C52 C53 C61 -8.6(2) . . . . ?
C43 C52 C53 C54 171.19(14) . . . . ?
C43 C52 C57 C58 7.4(2) . . . . ?
C43 C52 C57 C56 -171.39(15) . . . . ?
C77 C76 C47 C48 -98.75(18) . . . . ?
C77 C76 C47 C46 79.00(19) . . . . ?
C77 C76 C81 C80 -0.3(2) . . . . ?
C77 C76 C81 C82 -178.98(16) . . . . ?
C77 C78 C79 C80 -0.3(3) . . . . ?
C77 C78 C79 C83 178.98(19) . . . . ?
C23 C22 C27 C28 -177.94(14) . . . . ?
C23 C22 C27 C26 2.3(2) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C48 N4 C51 C64 179.03(14) . . . . ?
C48 N4 C51 C50 -0.20(19) . . . . ?
C48 N4 B2 F3 -119.50(16) . . . . ?
C48 N4 B2 F4 118.24(16) . . . . ?
C48 N4 B2 N3 -1.2(2) . . . . ?
C48 C47 C46 N3 0.3(2) . . . . ?
C48 C47 C46 C45 177.90(16) . . . . ?
C11 C10 C15 C14 -0.7(2) . . . . ?
C11 C10 C15 C16 176.52(14) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C51 N4 C48 C47 -177.30(15) . . . . ?
C51 N4 C48 C49 0.07(18) . . . . ?
C51 N4 B2 F3 57.7(2) . . . . ?
C51 N4 B2 F4 -64.6(2) . . . . ?
C51 N4 B2 N3 175.92(14) . . . . ?
C51 C64 C65 C73 4.3(2) . . . . ?
C51 C64 C65 C66 -177.02(15) . . . . ?
C51 C64 C69 C68 177.20(15) . . . . ?
C51 C64 C69 C70 -4.4(2) . . . . ?
C51 C50 C49 C48 -0.2(2) . . . . ?
C8 C9 C22 C23 -94.6(2) . . . . ?
C8 C9 C22 C27 81.9(2) . . . . ?
C46 N3 C43 C52 178.58(15) . . . . ?
C46 N3 C43 C44 -0.01(18) . . . . ?
C46 N3 B2 F3 120.00(15) . . . . ?
C46 N3 B2 F4 -117.88(16) . . . . ?
C46 N3 B2 N4 1.9(2) . . . . ?
C46 C47 C48 N4 0.3(2) . . . . ?
C46 C47 C48 C49 -176.42(17) . . . . ?
C46 C45 C44 C43 -0.4(2) . . . . ?
C15 C10 C11 C12 0.5(2) . . . . ?
C15 C10 C11 C19 -176.64(14) . . . . ?
C35 C34 C39 C38 -3.5(2) . . . . ?
C35 C34 C39 C40 176.61(15) . . . . ?
C35 C36 C37 C38 -2.5(3) . . . . ?
C35 C36 C37 C41 177.29(17) . . . . ?
C81 C76 C47 C48 85.87(19) . . . . ?
C81 C76 C47 C46 -96.38(18) . . . . ?
C81 C76 C77 C78 1.2(2) . . . . ?
C81 C76 C77 C84 -178.25(16) . . . . ?
C81 C80 C79 C78 1.2(3) . . . . ?
C81 C80 C79 C83 -178.1(2) . . . . ?
C52 C43 C44 C45 -178.34(15) . . . . ?
C52 C53 C61 C62 -132.07(16) . . . . ?
C52 C53 C61 C63 103.64(19) . . . . ?
C52 C53 C54 C55 0.8(3) . . . . ?
C52 C57 C58 C60 -105.5(2) . . . . ?
C52 C57 C58 C59 129.0(2) . . . . ?
C52 C57 C56 C55 -0.6(3) . . . . ?
C2 C1 C10 C11 -91.73(19) . . . . ?
C2 C1 C10 C15 88.3(2) . . . . ?
C53 C52 C57 C58 -178.49(15) . . . . ?
C53 C52 C57 C56 2.7(2) . . . . ?
C53 C54 C55 C56 1.2(3) . . . . ?
C64 C51 C50 C49 -178.89(17) . . . . ?
C64 C65 C73 C74 -136.18(16) . . . . ?
C64 C65 C73 C75 99.81(19) . . . . ?
C64 C65 C66 C67 -0.1(3) . . . . ?
C64 C69 C68 C67 -0.3(3) . . . . ?
C64 C69 C70 C72 136.06(17) . . . . ?
C64 C69 C70 C71 -100.2(2) . . . . ?
C27 C22 C23 C31 179.26(14) . . . . ?
C27 C22 C23 C24 -2.2(2) . . . . ?
C12 C11 C19 C21 46.7(2) . . . . ?
C12 C11 C19 C20 -77.09(19) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C65 C64 C69 C68 -0.8(2) . . . . ?
C65 C64 C69 C70 177.60(15) . . . . ?
C65 C66 C67 C68 -0.9(3) . . . . ?
C31 C23 C24 C25 179.15(16) . . . . ?
C73 C65 C66 C67 178.55(16) . . . . ?
C24 C23 C31 C32 47.6(2) . . . . ?
C24 C23 C31 C33 -76.3(2) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C50 C51 C64 C65 -92.7(2) . . . . ?
C50 C51 C64 C69 89.3(2) . . . . ?
C19 C11 C12 C13 177.51(15) . . . . ?
C28 C27 C26 C25 179.42(17) . . . . ?
C69 C64 C65 C73 -177.69(15) . . . . ?
C69 C64 C65 C66 0.9(2) . . . . ?
C69 C68 C67 C66 1.1(3) . . . . ?
C61 C53 C54 C55 -179.32(16) . . . . ?
C54 C53 C61 C62 48.1(2) . . . . ?
C54 C53 C61 C63 -76.2(2) . . . . ?
C54 C55 C56 C57 -1.3(3) . . . . ?
C57 C52 C53 C61 177.32(15) . . . . ?
C57 C52 C53 C54 -2.8(2) . . . . ?
C14 C15 C16 C18 70.3(2) . . . . ?
C14 C15 C16 C17 -53.6(2) . . . . ?
C44 C43 C52 C53 -91.4(2) . . . . ?
C44 C43 C52 C57 82.8(2) . . . . ?
C26 C27 C28 C29 69.2(2) . . . . ?
C26 C27 C28 C30 -54.9(2) . . . . ?
C40 C39 C38 C37 -179.61(16) . . . . ?
C68 C69 C70 C72 -45.6(2) . . . . ?
C68 C69 C70 C71 78.1(2) . . . . ?
C16 C15 C14 C13 -177.23(16) . . . . ?
C66 C65 C73 C74 45.2(2) . . . . ?
C66 C65 C73 C75 -78.8(2) . . . . ?
C42 C35 C36 C37 177.98(17) . . . . ?
C58 C57 C56 C55 -179.41(18) . . . . ?
C84 C77 C78 C79 178.59(18) . . . . ?
C56 C57 C58 C60 73.3(2) . . . . ?
C56 C57 C58 C59 -52.2(3) . . . . ?
C70 C69 C68 C67 -178.64(17) . . . . ?
B1 N1 C4 C5 -0.9(2) . . . . ?
B1 N1 C4 C3 179.21(13) . . . . ?
B1 N1 C1 C10 1.1(2) . . . . ?
B1 N1 C1 C2 -179.05(13) . . . . ?
B1 N2 C9 C22 -1.2(2) . . . . ?
B1 N2 C9 C8 -179.43(14) . . . . ?
B1 N2 C6 C5 -0.4(2) . . . . ?
B1 N2 C6 C7 179.16(13) . . . . ?
B2 N3 C43 C52 -2.1(3) . . . . ?
B2 N3 C43 C44 179.36(15) . . . . ?
B2 N3 C46 C47 -1.6(2) . . . . ?
B2 N3 C46 C45 -179.61(14) . . . . ?
B2 N4 C48 C47 0.3(2) . . . . ?
B2 N4 C48 C49 177.68(14) . . . . ?
B2 N4 C51 C64 1.5(2) . . . . ?
B2 N4 C51 C50 -177.78(15) . . . . ?
C82 C81 C80 C79 177.78(18) . . . . ?
