#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:08:14 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/55/1575522.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_1575522
loop_
_publ_author_name
'Gholi Jafari, Mehrafshan'
'Fehn, Dominik'
'Sandoval-Pauker, Christian'
'Gau, Michael'
'Meyer, Karsten'
'Pinter, Balazs'
'Mindiola, Daniel J.'
'Reinholdt, Anders'
_publ_section_title
;
 A titanium redox-switch enables reversible C-C bond forming and splitting
 reactions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC04824A
_journal_year                    2025
_chemical_formula_moiety
'C70 H110 B2 N16 Ti2, 2(B C24 F20), 4(C4 H10 O)'
_chemical_formula_sum            'C134 H150 B4 F40 N16 O4 Ti2'
_chemical_formula_weight         2947.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2025-04-21 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                99.9250(10)
_cell_angle_beta                 92.3010(10)
_cell_angle_gamma                94.2010(10)
_cell_formula_units_Z            1
_cell_length_a                   14.0910(2)
_cell_length_b                   14.8091(2)
_cell_length_c                   16.4769(2)
_cell_measurement_reflns_used    30449
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.9040
_cell_measurement_theta_min      2.7170
_cell_volume                     3372.88(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  25.00   0.50    2.00    --  -47.04  57.00 -60.00  174
  2  ω    -62.00  25.00   0.50    2.00    --  -47.04  57.00  60.00  174
  3  ω   -120.00 -35.00   0.50    2.00    --  -47.04 -37.00-180.00  170
  4  ω   -118.00 -32.00   0.50    2.00    --  -47.04 -57.00 -60.00  172
  5  ω    -30.00  28.00   0.50    2.00    --  -47.04  19.00-180.00  116
  6  ω    -27.00  24.00   0.50    2.00    --   47.04 -19.00-180.00  102
  7  ω    -27.00  24.00   0.50    2.00    --   47.04 -19.00 150.00  102
  8  ω    -27.00  24.00   0.50    2.00    --   47.04 -19.00-150.00  102
  9  ω    -54.00 -18.00   0.50    6.00    --  -90.00  45.00  60.00   72
 10  ω    -74.00 -17.00   0.50    6.00    --  -90.00  61.00 120.00  114
 11  ω   -114.00 -17.00   0.50    6.00    --  -90.00  80.00 178.26  194
 12  ω   -164.00 -77.00   0.50    6.00    --  -90.00 -30.00 -30.00  174
 13  ω   -164.00 -77.00   0.50    6.00    --  -90.00 -30.00-120.00  174
 14  ω   -114.00 -17.00   0.50    6.00    --  -90.00  80.00-107.85  194
 15  ω    -54.00 -18.00   0.50    6.00    --  -90.00  45.00-180.00   72
 16  ω   -114.00 -17.00   0.50    6.00    --  -90.00  80.00 104.68  194
 17  ω   -164.00 -77.00   0.50    6.00    --  -90.00 -30.00 -90.00  174
 18  ω     92.00 178.00   0.50    6.00    --  104.57  30.00-150.00  172
 19  ω     92.00 178.00   0.50    6.00    --  104.57  30.00-180.00  172
 20  ω     32.00 129.00   0.50    6.00    --  104.57 -80.00  11.58  194
 21  ω     92.00 178.00   0.50    6.00    --  104.57  30.00 120.00  172
 22  ω     32.00 103.00   0.50    6.00    --  104.57 -77.00 -30.00  142
 23  ω     32.00 103.00   0.50    6.00    --  104.57 -77.00-120.00  142
 24  ω     32.00  68.00   0.50    6.00    --  104.57 -61.00 120.00   72
 25  ω     32.00  68.00   0.50    6.00    --  104.57 -61.00   0.00   72
 26  ω     92.00 178.00   0.50    6.00    --  104.57  30.00  90.00  172
 27  ω     32.00 129.00   0.50    6.00    --  104.57 -80.00 110.00  194
 28  ω     32.00  68.00   0.50    6.00    --  104.57 -61.00  30.00   72
 29  ω     32.00  68.00   0.50    6.00    --  104.57 -61.00-150.00   72
 30  ω     32.00 128.00   0.50    6.00    --  104.57 -79.00 -66.83  192
 31  ω     32.00 128.00   0.50    6.00    --  104.57 -79.00-158.25  192
 32  ω   -119.00 -24.00   0.50    2.00    --  -47.04 -77.00  30.00  190
 33  ω     32.00 119.00   0.50    2.00    --   47.04  57.00 150.00  174
 34  ω     24.00 119.00   0.50    2.00    --   47.04  77.00  60.00  190
 35  ω     24.00 119.00   0.50    2.00    --   47.04  77.00 -90.00  190
 36  ω     24.00 119.00   0.50    2.00    --   47.04  77.00 150.00  190
 37  ω     24.00 119.00   0.50    2.00    --   47.04  77.00-150.00  190
 38  ω   -162.00 -90.00   0.50    6.00    --  -90.00 -76.00-136.81  144
 39  ω   -162.00 -77.00   0.50    6.00    --  -90.00 -45.00  30.00  170
 40  ω   -162.00 -67.00   0.50    6.00    --  -90.00 -76.00 -11.83  190
 41  ω   -162.00 -67.00   0.50    6.00    --  -90.00 -77.00  90.00  190
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0059173000
_diffrn_orient_matrix_UB_12      -0.0027754000
_diffrn_orient_matrix_UB_13      -0.0939728000
_diffrn_orient_matrix_UB_21      0.0183495000
_diffrn_orient_matrix_UB_22      0.1055157000
_diffrn_orient_matrix_UB_23      0.0141132000
_diffrn_orient_matrix_UB_31      0.1080766000
_diffrn_orient_matrix_UB_32      -0.0092992000
_diffrn_orient_matrix_UB_33      -0.0023547000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72165
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.486
_diffrn_reflns_theta_min         2.726
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       bar
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         13264
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1055P)²+2.7416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                10927
_reflns_number_total             13264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc04824a2.cif
_cod_data_source_block           9897_cmpd4
_cod_database_code               1575522
_shelx_shelxl_version_number     2018/3
_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 1.900
_oxdiff_exptl_absorpt_empirical_full_min 0.641
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
Ti1 Ti 1.01955(3) 0.65672(3) 0.62007(3) 0.02945(13) Uani 1 1 d . . . . .
N1 N 1.08749(17) 0.66025(15) 0.73742(14) 0.0335(5) Uani 1 1 d . . . . .
N2 N 1.12827(16) 0.74860(15) 0.76427(14) 0.0323(5) Uani 1 1 d . . . . .
N3 N 1.05370(16) 0.78078(14) 0.57801(14) 0.0309(5) Uani 1 1 d . . . . .
N4 N 1.11159(16) 0.83404(15) 0.64199(14) 0.0316(5) Uani 1 1 d . . . . .
N5 N 0.92439(16) 0.74526(15) 0.69561(14) 0.0329(5) Uani 1 1 d . . . . .
N6 N 0.97972(17) 0.82224(15) 0.73737(14) 0.0340(5) Uani 1 1 d . . . . .
N7 N 0.92858(16) 0.55138(16) 0.55591(15) 0.0349(5) Uani 1 1 d . . . . .
N8 N 0.87230(15) 0.41440(15) 0.45244(14) 0.0316(5) Uani 1 1 d . . . . .
C1 C 1.1922(2) 0.7493(2) 0.82773(18) 0.0396(6) Uani 1 1 d . . . . .
C2 C 1.1917(2) 0.6608(2) 0.84389(19) 0.0445(7) Uani 1 1 d . . . . .
H2 H 1.229425 0.640503 0.885263 0.053 Uiso 1 1 calc R U . . .
C3 C 1.1256(2) 0.6075(2) 0.78823(18) 0.0386(6) Uani 1 1 d . . . . .
C4 C 1.2496(3) 0.8341(2) 0.8708(2) 0.0491(8) Uani 1 1 d . . . . .
H4a H 1.206922 0.877966 0.897776 0.074 Uiso 1 1 calc R U . . .
H4b H 1.285711 0.862014 0.830583 0.074 Uiso 1 1 calc R U . . .
H4c H 1.293871 0.817882 0.912423 0.074 Uiso 1 1 calc R U . . .
C5 C 1.0957(3) 0.5070(2) 0.7841(2) 0.0488(7) Uani 1 1 d . U . . .
C6 C 1.0734(5) 0.4921(4) 0.8725(3) 0.0761(15) Uani 0.84 1 d . U P A 1
H6a H 1.128872 0.514607 0.910171 0.114 Uiso 0.84 1 calc R U P A 1
H6b H 1.058419 0.426401 0.872256 0.114 Uiso 0.84 1 calc R U P A 1
H6c H 1.018609 0.525950 0.890797 0.114 Uiso 0.84 1 calc R U P A 1
C6* C 1.129(2) 0.4757(18) 0.8651(19) 0.064(3) Uani 0.16 1 d . U P A 2
H6*a H 1.107567 0.516900 0.912583 0.096 Uiso 0.16 1 calc R U P A 2
H6*b H 1.199143 0.477862 0.868754 0.096 Uiso 0.16 1 calc R U P A 2
H6*c H 1.102726 0.412732 0.865081 0.096 Uiso 0.16 1 calc R U P A 2
C7 C 1.1759(4) 0.4501(3) 0.7526(4) 0.0639(12) Uani 0.84 1 d . U P A 1
H7a H 1.159775 0.385582 0.756808 0.096 Uiso 0.84 1 calc R U P A 1
H7b H 1.234792 0.472811 0.785816 0.096 Uiso 0.84 1 calc R U P A 1
H7c H 1.185008 0.454931 0.694833 0.096 Uiso 0.84 1 calc R U P A 1
C7* C 1.151(2) 0.4505(17) 0.7093(19) 0.060(4) Uani 0.16 1 d . U P A 2
H7*a H 1.144462 0.384824 0.712143 0.091 Uiso 0.16 1 calc R U P A 2
H7*b H 1.218498 0.472594 0.714362 0.091 Uiso 0.16 1 calc R U P A 2
H7*c H 1.122901 0.460134 0.656372 0.091 Uiso 0.16 1 calc R U P A 2
C8 C 1.0056(4) 0.4774(3) 0.7273(3) 0.0533(11) Uani 0.84 1 d . U P A 1
H8a H 0.983690 0.413836 0.730380 0.080 Uiso 0.84 1 calc R U P A 1
H8b H 1.020143 0.481743 0.670361 0.080 Uiso 0.84 1 calc R U P A 1
H8c H 0.955499 0.517919 0.744936 0.080 Uiso 0.84 1 calc R U P A 1
C8* C 0.990(2) 0.4924(18) 0.7670(18) 0.056(4) Uani 0.16 1 d . U P A 2
H8*a H 0.958270 0.523987 0.814174 0.083 Uiso 0.16 1 calc R U P A 2
H8*b H 0.970715 0.426470 0.758056 0.083 Uiso 0.16 1 calc R U P A 2
H8*c H 0.972918 0.517322 0.717572 0.083 Uiso 0.16 1 calc R U P A 2
C9 C 1.15848(19) 0.90402(18) 0.61303(18) 0.0335(6) Uani 1 1 d . . . . .
C10 C 1.1298(2) 0.89747(18) 0.53128(18) 0.0351(6) Uani 1 1 d . . . . .
H10 H 1.151387 0.937321 0.495225 0.042 Uiso 1 1 calc R U . . .
C11 C 1.06360(19) 0.82181(18) 0.51116(17) 0.0327(6) Uani 1 1 d . . . . .
C12 C 1.2252(2) 0.9740(2) 0.66637(19) 0.0417(7) Uani 1 1 d . . . . .
H12a H 1.258360 1.012966 0.632234 0.063 Uiso 1 1 calc R U . . .
H12b H 1.271904 0.943137 0.695101 0.063 Uiso 1 1 calc R U . . .
H12c H 1.189342 1.012191 0.706953 0.063 Uiso 1 1 calc R U . . .
C13 C 1.0038(2) 0.79289(19) 0.43180(17) 0.0354(6) Uani 1 1 d . . . . .
C14 C 0.9443(3) 0.8733(3) 0.4224(3) 0.0617(10) Uani 1 1 d . . . . .
H14a H 0.908400 0.889181 0.471862 0.093 Uiso 1 1 calc R U . . .
H14b H 0.899808 0.855470 0.374017 0.093 Uiso 1 1 calc R U . . .
H14c H 0.986538 0.926554 0.415216 0.093 Uiso 1 1 calc R U . . .
C15 C 0.9383(3) 0.7087(3) 0.4351(2) 0.0624(10) Uani 1 1 d . . . . .
H15a H 0.976085 0.658624 0.445821 0.094 Uiso 1 1 calc R U . . .
H15b H 0.901722 0.690025 0.382291 0.094 Uiso 1 1 calc R U . . .
H15c H 0.894483 0.722761 0.479450 0.094 Uiso 1 1 calc R U . . .
C16 C 1.0676(3) 0.7763(3) 0.3589(2) 0.0559(9) Uani 1 1 d . . . . .
H16a H 1.111801 0.830779 0.359837 0.084 Uiso 1 1 calc R U . . .
H16b H 1.028210 0.764294 0.307276 0.084 Uiso 1 1 calc R U . . .
H16c H 1.103931 0.723079 0.362911 0.084 Uiso 1 1 calc R U . . .
C17 C 0.9245(2) 0.88145(19) 0.78025(18) 0.0387(6) Uani 1 1 d . . . . .
C18 C 0.8323(2) 0.8438(2) 0.7679(2) 0.0421(7) Uani 1 1 d . . . . .
H18 H 0.777724 0.870314 0.790767 0.051 Uiso 1 1 calc R U . . .
C19 C 0.8335(2) 0.75943(19) 0.71561(18) 0.0367(6) Uani 1 1 d . . . . .
C20 C 0.9623(3) 0.9715(2) 0.8313(2) 0.0502(8) Uani 1 1 d . . . . .
H20a H 0.909142 1.004606 0.854577 0.075 Uiso 1 1 calc R U . . .
H20b H 0.997307 1.008419 0.796651 0.075 Uiso 1 1 calc R U . . .
H20c H 1.005179 0.960297 0.876221 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7476(2) 0.6935(2) 0.6843(2) 0.0417(7) Uani 1 1 d . . . . .
C22 C 0.6598(2) 0.7281(3) 0.7292(3) 0.0576(9) Uani 1 1 d . . . . .
H22a H 0.647419 0.788397 0.716200 0.086 Uiso 1 1 calc R U . . .
H22b H 0.672006 0.733423 0.788881 0.086 Uiso 1 1 calc R U . . .
H22c H 0.604301 0.684420 0.711046 0.086 Uiso 1 1 calc R U . . .
C23 C 0.7619(2) 0.5972(2) 0.7026(2) 0.0465(7) Uani 1 1 d . . . . .
H23a H 0.704869 0.556023 0.683185 0.070 Uiso 1 1 calc R U . . .
H23b H 0.773090 0.600490 0.762123 0.070 Uiso 1 1 calc R U . . .
H23c H 0.817047 0.573433 0.673988 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7295(2) 0.6924(2) 0.5922(2) 0.0428(7) Uani 1 1 d . . . . .
H24a H 0.784257 0.669637 0.562486 0.064 Uiso 1 1 calc R U . . .
H24b H 0.720372 0.754864 0.582925 0.064 Uiso 1 1 calc R U . . .
H24c H 0.672167 0.651934 0.571967 0.064 Uiso 1 1 calc R U . . .
C25 C 0.90086(18) 0.48547(18) 0.50705(17) 0.0309(5) Uani 1 1 d . . . . .
C26 C 0.76482(18) 0.38858(18) 0.45182(18) 0.0334(6) Uani 1 1 d . . . . .
C27 C 0.7140(2) 0.4749(2) 0.4795(3) 0.0520(8) Uani 1 1 d . . . . .
H27a H 0.727511 0.519593 0.442274 0.062 Uiso 1 1 calc R U . . .
H27b H 0.737608 0.503938 0.536068 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6067(2) 0.4499(2) 0.4779(3) 0.0614(11) Uani 1 1 d . . . . .
H28 H 0.574141 0.507085 0.496541 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5861(2) 0.3829(3) 0.5368(2) 0.0626(11) Uani 1 1 d . . . . .
H29a H 0.516516 0.368048 0.537359 0.075 Uiso 1 1 calc R U . . .
H29b H 0.610082 0.411228 0.593422 0.075 Uiso 1 1 calc R U . . .
C30 C 0.6355(2) 0.2948(3) 0.5081(2) 0.0495(8) Uani 1 1 d . . . . .
H30 H 0.622075 0.249838 0.545833 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5991(2) 0.2533(2) 0.4209(2) 0.0444(7) Uani 1 1 d . . . . .
H31a H 0.630860 0.196546 0.401908 0.053 Uiso 1 1 calc R U . . .
H31b H 0.529717 0.236699 0.419882 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6189(2) 0.3212(2) 0.3633(2) 0.0455(7) Uani 1 1 d . . . . .
H32 H 0.594658 0.293165 0.305954 0.055 Uiso 1 1 calc R U . . .
C33 C 0.5700(2) 0.4088(3) 0.3922(3) 0.0581(9) Uani 1 1 d . . . . .
H33a H 0.583178 0.453311 0.354781 0.070 Uiso 1 1 calc R U . . .
H33b H 0.500247 0.394319 0.391131 0.070 Uiso 1 1 calc R U . . .
C34 C 0.7442(2) 0.3210(2) 0.50964(19) 0.0426(7) Uani 1 1 d . . . . .
H34a H 0.767818 0.348990 0.566454 0.051 Uiso 1 1 calc R U . . .
H34b H 0.777803 0.264996 0.492430 0.051 Uiso 1 1 calc R U . . .
C35 C 0.7278(2) 0.3455(2) 0.36476(19) 0.0409(7) Uani 1 1 d . . . . .
H35a H 0.760219 0.289106 0.345950 0.049 Uiso 1 1 calc R U . . .
H35b H 0.741741 0.389075 0.326693 0.049 Uiso 1 1 calc R U . . .
B1 B 1.0880(2) 0.8311(2) 0.73331(19) 0.0328(6) Uani 1 1 d . . . . .
H1 H 1.114703 0.889453 0.769426 0.039 Uiso 1 1 calc R U . . .
F1 F 0.29898(13) -0.21593(11) 0.31594(10) 0.0432(4) Uani 1 1 d . . . . .
F2 F 0.21740(15) -0.38194(13) 0.25941(13) 0.0586(5) Uani 1 1 d . . . . .
F3 F 0.23270(17) -0.46372(14) 0.10028(15) 0.0673(6) Uani 1 1 d . . . . .
F4 F 0.34078(15) -0.37511(13) -0.00115(11) 0.0557(5) Uani 1 1 d . . . . .
F5 F 0.42782(13) -0.20863(12) 0.05520(10) 0.0448(4) Uani 1 1 d . . . . .
F6 F 0.49901(13) -0.20503(11) 0.33442(10) 0.0428(4) Uani 1 1 d . . . . .
F7 F 0.67060(15) -0.26991(12) 0.34472(11) 0.0517(5) Uani 1 1 d . . . . .
F8 F 0.80734(13) -0.22928(13) 0.24022(12) 0.0524(5) Uani 1 1 d . . . . .
F9 F 0.76694(12) -0.12601(13) 0.12572(11) 0.0479(4) Uani 1 1 d . . . . .
F10 F 0.59620(12) -0.06510(11) 0.11038(10) 0.0404(4) Uani 1 1 d . . . . .
F11 F 0.26763(12) -0.10286(12) 0.08424(10) 0.0428(4) Uani 1 1 d . . . . .
F12 F 0.23397(14) 0.03353(13) 0.00806(11) 0.0501(4) Uani 1 1 d . . . . .
F13 F 0.35386(16) 0.19085(12) 0.03201(12) 0.0546(5) Uani 1 1 d . . . . .
F14 F 0.50898(14) 0.20655(11) 0.14005(11) 0.0476(4) Uani 1 1 d . . . . .
F15 F 0.54041(12) 0.07299(11) 0.22366(10) 0.0391(4) Uani 1 1 d . . . . .
F16 F 0.23205(12) -0.06521(12) 0.25393(10) 0.0405(4) Uani 1 1 d . . . . .
F17 F 0.16894(12) 0.03622(12) 0.38722(11) 0.0442(4) Uani 1 1 d . . . . .
F18 F 0.29341(14) 0.11879(12) 0.51413(10) 0.0467(4) Uani 1 1 d . . . . .
F19 F 0.48354(13) 0.10061(11) 0.50085(10) 0.0422(4) Uani 1 1 d . . . . .
F20 F 0.54816(11) -0.00118(11) 0.37065(10) 0.0381(4) Uani 1 1 d . . . . .
C36 C 0.3665(2) -0.2007(2) 0.18779(18) 0.0370(6) Uani 1 1 d . . . . .
C37 C 0.3124(2) -0.2507(2) 0.23598(18) 0.0389(6) Uani 1 1 d . . . . .
C38 C 0.2689(2) -0.3382(2) 0.2084(2) 0.0456(7) Uani 1 1 d . . . . .
C39 C 0.2770(2) -0.3800(2) 0.1287(2) 0.0499(8) Uani 1 1 d . . . . .
C40 C 0.3310(2) -0.3351(2) 0.0779(2) 0.0456(7) Uani 1 1 d . . . . .
C41 C 0.3743(2) -0.2485(2) 0.10814(18) 0.0395(6) Uani 1 1 d . . . . .
C42 C 0.5380(2) -0.12979(18) 0.22327(17) 0.0345(6) Uani 1 1 d . . . . .
C43 C 0.5634(2) -0.18356(19) 0.28067(17) 0.0366(6) Uani 1 1 d . . . . .
C44 C 0.6515(2) -0.21813(19) 0.28733(18) 0.0410(7) Uani 1 1 d . . . . .
C45 C 0.7193(2) -0.1992(2) 0.23437(19) 0.0401(6) Uani 1 1 d . . . . .
C46 C 0.6994(2) -0.1466(2) 0.17604(18) 0.0387(6) Uani 1 1 d . . . . .
C47 C 0.6091(2) -0.11415(19) 0.17055(17) 0.0350(6) Uani 1 1 d . . . . .
C48 C 0.4088(2) -0.02503(19) 0.15606(17) 0.0346(6) Uani 1 1 d . . . . .
C49 C 0.3321(2) -0.0287(2) 0.10052(17) 0.0373(6) Uani 1 1 d . . . . .
C50 C 0.3124(2) 0.0415(2) 0.05850(18) 0.0411(7) Uani 1 1 d . . . . .
C51 C 0.3722(2) 0.1205(2) 0.07074(18) 0.0422(7) Uani 1 1 d . . . . .
C52 C 0.4501(2) 0.12893(19) 0.12542(18) 0.0393(6) Uani 1 1 d . . . . .
C53 C 0.4658(2) 0.0577(2) 0.16725(17) 0.0358(6) Uani 1 1 d . . . . .
C54 C 0.3931(2) -0.04251(18) 0.30565(17) 0.0338(6) Uani 1 1 d . . . . .
C55 C 0.2978(2) -0.02711(19) 0.31466(17) 0.0350(6) Uani 1 1 d . . . . .
C56 C 0.2632(2) 0.0259(2) 0.38285(18) 0.0366(6) Uani 1 1 d . . . . .
C57 C 0.3261(2) 0.06794(19) 0.44650(17) 0.0379(6) Uani 1 1 d . . . . .
C58 C 0.4213(2) 0.05805(19) 0.44020(17) 0.0363(6) Uani 1 1 d . . . . .
C59 C 0.4533(2) 0.00383(19) 0.37074(17) 0.0339(6) Uani 1 1 d . . . . .
B2 B 0.4268(2) -0.0999(2) 0.21793(19) 0.0357(7) Uani 1 1 d . . . . .
O1 O 0.4417(4) 0.4784(3) 0.1081(3) 0.0875(11) Uani 0.75 1 d . U P B 1
C60 C 0.3719(8) 0.3894(5) -0.0190(5) 0.112(3) Uani 0.75 1 d . U P B 1
H60a H 0.415781 0.408698 -0.058682 0.168 Uiso 0.75 1 calc R U P B 1
H60b H 0.320211 0.430439 -0.012360 0.168 Uiso 0.75 1 calc R U P B 1
H60c H 0.345270 0.326214 -0.039426 0.168 Uiso 0.75 1 calc R U P B 1
C61 C 0.4226(6) 0.3938(4) 0.0592(5) 0.0959(17) Uani 0.75 1 d . U P B 1
H61a H 0.385526 0.353984 0.091110 0.115 Uiso 0.75 1 calc R U P B 1
H61b H 0.484093 0.366648 0.048648 0.115 Uiso 0.75 1 calc R U P B 1
C62 C 0.4902(5) 0.4824(4) 0.1802(4) 0.0801(13) Uani 0.75 1 d . U P B 1
H62a H 0.549715 0.451744 0.169568 0.096 Uiso 0.75 1 calc R U P B 1
H62b H 0.451897 0.446934 0.214831 0.096 Uiso 0.75 1 calc R U P B 1
C63 C 0.5143(7) 0.5714(6) 0.2254(5) 0.0896(14) Uani 0.75 1 d . U P B 1
H63a H 0.484118 0.616500 0.198092 0.134 Uiso 0.75 1 calc R U P B 1
H63b H 0.583652 0.584588 0.228345 0.134 Uiso 0.75 1 calc R U P B 1
H63c H 0.491909 0.574981 0.281360 0.134 Uiso 0.75 1 calc R U P B 1
O1* O 0.6093(7) 0.5790(6) 0.1622(5) 0.0794(19) Uani 0.25 1 d G U P B -1
C60* C 0.6917(10) 0.6247(11) 0.0517(8) 0.072(4) Uani 0.25 1 d G U P B -1
H60d H 0.684163 0.651682 0.001800 0.108 Uiso 0.25 1 calc R U P B -1
H60e H 0.716357 0.564079 0.037437 0.108 Uiso 0.25 1 calc R U P B -1
H60f H 0.736463 0.664831 0.091571 0.108 Uiso 0.25 1 calc R U P B -1
C61* C 0.5981(8) 0.6146(11) 0.0885(7) 0.075(3) Uani 0.25 1 d G U P B -1
H61c H 0.571406 0.675239 0.100375 0.089 Uiso 0.25 1 calc R U P B -1
H61d H 0.553194 0.572636 0.049016 0.089 Uiso 0.25 1 calc R U P B -1
C62* C 0.5241(9) 0.5786(12) 0.2056(9) 0.0867(19) Uani 0.25 1 d G U P B -1
H62c H 0.469470 0.551762 0.167224 0.104 Uiso 0.25 1 calc R U P B -1
H62d H 0.511836 0.642340 0.229880 0.104 Uiso 0.25 1 calc R U P B -1
C63* C 0.5354(12) 0.5226(11) 0.2724(8) 0.093(2) Uani 0.25 1 d G U P B -1
H63d H 0.557238 0.462760 0.249014 0.139 Uiso 0.25 1 calc R U P B -1
H63e H 0.474014 0.513393 0.296979 0.139 Uiso 0.25 1 calc R U P B -1
H63f H 0.582342 0.555027 0.315023 0.139 Uiso 0.25 1 calc R U P B -1
O2 O 0.0302(6) -0.1975(7) -0.0113(5) 0.1077(16) Uani 0.5 1 d . U P C 1
O2* O 0.0008(6) -0.2868(6) -0.0067(5) 0.1139(16) Uani 0.5 1 d D U P C 2
C64 C 0.0633(4) -0.2378(4) 0.1289(3) 0.0867(14) Uani 1 1 d . U . . .
H64a H 0.105025 -0.185890 0.158897 0.130 Uiso 1 1 calc R U . . .
H64b H 0.078455 -0.294369 0.148227 0.130 Uiso 1 1 calc R U . . .
H64c H -0.003319 -0.226769 0.138930 0.130 Uiso 1 1 calc R U . . .
C65 C 0.0775(4) -0.2472(5) 0.0423(4) 0.1066(15) Uani 1 1 d D U . . .
H65a H 0.146617 -0.233678 0.037126 0.128 Uiso 0.5 1 calc R U P C 1
H65b H 0.062903 -0.313206 0.018887 0.128 Uiso 0.5 1 calc R U P C 1
H65c H 0.094340 -0.185513 0.029069 0.128 Uiso 0.5 1 calc R U P C 2
H65d H 0.132185 -0.284578 0.029397 0.128 Uiso 0.5 1 calc R U P C 2
C66 C -0.0735(13) -0.2055(9) -0.0186(11) 0.1075(19) Uani 0.5 1 d D U P C 1
H66a H -0.094777 -0.154823 -0.045122 0.129 Uiso 0.5 1 calc R U P C 1
H66b H -0.097865 -0.197544 0.037468 0.129 Uiso 0.5 1 calc R U P C 1
C66* C -0.0792(13) -0.2459(10) -0.0219(11) 0.110(2) Uani 0.5 1 d D U P C 2
H66c H -0.063223 -0.186281 -0.039730 0.132 Uiso 0.5 1 calc R U P C 2
H66d H -0.116742 -0.235116 0.027810 0.132 Uiso 0.5 1 calc R U P C 2
C67 C -0.1183(15) -0.2972(13) -0.0684(12) 0.114(3) Uani 0.5 1 d D U P C 1
H67a H -0.078462 -0.317960 -0.114245 0.172 Uiso 0.5 1 calc R U P C 1
H67b H -0.182170 -0.288708 -0.090135 0.172 Uiso 0.5 1 calc R U P C 1
H67c H -0.122900 -0.343488 -0.032429 0.172 Uiso 0.5 1 calc R U P C 1
C67* C -0.1342(15) -0.3138(14) -0.0910(10) 0.111(3) Uani 0.5 1 d D U P C 2
H67d H -0.107670 -0.307369 -0.144019 0.167 Uiso 0.5 1 calc R U P C 2
H67e H -0.201434 -0.300966 -0.092323 0.167 Uiso 0.5 1 calc R U P C 2
H67f H -0.128810 -0.376635 -0.081131 0.167 Uiso 0.5 1 calc R U P C 2
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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
N1 Ti1 N5 81.24(9) . . ?
N1 Ti1 N8 96.80(9) . 2_766 ?
N3 Ti1 N1 110.14(9) . . ?
N3 Ti1 N5 80.90(8) . . ?
N3 Ti1 N8 92.78(8) . 2_766 ?
N7 Ti1 N1 126.26(9) . . ?
N7 Ti1 N3 123.56(9) . . ?
N7 Ti1 N5 103.90(9) . . ?
N7 Ti1 N8 83.40(8) . 2_766 ?
N8 Ti1 N5 172.18(8) 2_766 . ?
N2 N1 Ti1 107.51(16) . . ?
C3 N1 Ti1 143.91(19) . . ?
C3 N1 N2 106.1(2) . . ?
N1 N2 B1 121.0(2) . . ?
C1 N2 N1 109.8(2) . . ?
C1 N2 B1 128.3(2) . . ?
N4 N3 Ti1 104.52(15) . . ?
C11 N3 Ti1 145.75(18) . . ?
C11 N3 N4 106.7(2) . . ?
N3 N4 B1 119.4(2) . . ?
C9 N4 N3 109.1(2) . . ?
C9 N4 B1 127.1(2) . . ?
N6 N5 Ti1 107.79(15) . . ?
C19 N5 Ti1 146.65(19) . . ?
C19 N5 N6 105.4(2) . . ?
N5 N6 B1 121.7(2) . . ?
C17 N6 N5 110.4(2) . . ?
C17 N6 B1 128.0(2) . . ?
C25 N7 Ti1 160.0(2) . . ?
C25 N8 Ti1 117.67(17) . 2_766 ?
C25 N8 C26 113.1(2) . . ?
C26 N8 Ti1 129.09(16) . 2_766 ?
N2 C1 C2 107.8(3) . . ?
N2 C1 C4 123.5(3) . . ?
C2 C1 C4 128.7(3) . . ?
C3 C2 C1 106.7(3) . . ?
N1 C3 C2 109.7(3) . . ?
N1 C3 C5 123.7(3) . . ?
C2 C3 C5 126.6(3) . . ?
C3 C5 C6 107.9(3) . . ?
C3 C5 C6* 109.9(11) . . ?
C3 C5 C7 109.5(3) . . ?
C3 C5 C7* 107.0(10) . . ?
C3 C5 C8 111.1(3) . . ?
C6* C5 C7* 107.5(16) . . ?
C7 C5 C6 110.1(4) . . ?
C7 C5 C8 109.6(4) . . ?
C8 C5 C6 108.6(4) . . ?
C8* C5 C3 108.5(10) . . ?
C8* C5 C6* 113.1(17) . . ?
C8* C5 C7* 110.6(16) . . ?
N4 C9 C10 107.9(2) . . ?
N4 C9 C12 122.4(3) . . ?
C10 C9 C12 129.7(2) . . ?
C9 C10 C11 107.4(2) . . ?
N3 C11 C10 108.9(2) . . ?
N3 C11 C13 123.7(2) . . ?
C10 C11 C13 127.2(2) . . ?
C11 C13 C14 106.5(2) . . ?
C11 C13 C16 110.2(2) . . ?
C15 C13 C11 110.9(2) . . ?
C15 C13 C14 109.3(3) . . ?
C15 C13 C16 111.1(3) . . ?
C16 C13 C14 108.7(3) . . ?
N6 C17 C18 107.7(3) . . ?
N6 C17 C20 123.6(3) . . ?
C18 C17 C20 128.7(3) . . ?
C17 C18 C19 107.0(3) . . ?
N5 C19 C18 109.4(3) . . ?
N5 C19 C21 124.6(2) . . ?
C18 C19 C21 125.9(3) . . ?
C19 C21 C22 108.9(3) . . ?
C19 C21 C23 110.8(3) . . ?
C19 C21 C24 109.0(2) . . ?
C23 C21 C22 108.1(3) . . ?
C24 C21 C22 108.3(3) . . ?
C24 C21 C23 111.8(3) . . ?
N7 C25 N8 178.4(3) . . ?
C27 C26 N8 109.3(2) . . ?
C34 C26 N8 110.5(2) . . ?
C34 C26 C27 109.3(3) . . ?
C34 C26 C35 109.4(2) . . ?
C35 C26 N8 109.6(2) . . ?
C35 C26 C27 108.8(3) . . ?
C26 C27 C28 109.6(3) . . ?
C29 C28 C27 109.5(3) . . ?
C33 C28 C27 110.0(3) . . ?
C33 C28 C29 110.7(3) . . ?
C28 C29 C30 109.0(3) . . ?
C29 C30 C34 108.1(3) . . ?
C31 C30 C29 109.1(3) . . ?
C31 C30 C34 109.6(3) . . ?
C32 C31 C30 110.3(3) . . ?
C31 C32 C33 109.8(3) . . ?
C31 C32 C35 108.9(3) . . ?
C33 C32 C35 109.0(3) . . ?
C28 C33 C32 109.3(3) . . ?
C26 C34 C30 110.1(2) . . ?
C26 C35 C32 109.8(2) . . ?
N2 B1 N4 111.9(2) . . ?
N6 B1 N2 108.6(2) . . ?
N6 B1 N4 107.9(2) . . ?
C37 C36 C41 112.9(3) . . ?
C37 C36 B2 127.1(3) . . ?
C41 C36 B2 119.8(2) . . ?
F1 C37 C36 121.1(3) . . ?
F1 C37 C38 114.6(3) . . ?
C38 C37 C36 124.3(3) . . ?
F2 C38 C37 120.5(3) . . ?
F2 C38 C39 119.7(3) . . ?
C39 C38 C37 119.7(3) . . ?
F3 C39 C38 120.4(3) . . ?
F3 C39 C40 120.6(3) . . ?
C38 C39 C40 119.0(3) . . ?
F4 C40 C39 120.2(3) . . ?
F4 C40 C41 120.4(3) . . ?
C39 C40 C41 119.4(3) . . ?
F5 C41 C36 119.0(3) . . ?
F5 C41 C40 116.4(3) . . ?
C40 C41 C36 124.6(3) . . ?
C43 C42 B2 119.1(2) . . ?
C47 C42 C43 113.8(3) . . ?
C47 C42 B2 126.8(2) . . ?
F6 C43 C42 119.2(3) . . ?
F6 C43 C44 116.2(2) . . ?
C44 C43 C42 124.6(3) . . ?
F7 C44 C43 120.9(3) . . ?
F7 C44 C45 120.2(3) . . ?
C45 C44 C43 118.9(3) . . ?
F8 C45 C44 120.9(3) . . ?
F8 C45 C46 119.2(3) . . ?
C44 C45 C46 119.9(3) . . ?
F9 C46 C45 119.7(3) . . ?
F9 C46 C47 120.8(3) . . ?
C45 C46 C47 119.5(3) . . ?
F10 C47 C42 121.8(2) . . ?
F10 C47 C46 114.8(2) . . ?
C42 C47 C46 123.3(3) . . ?
C49 C48 C53 113.6(3) . . ?
C49 C48 B2 126.1(3) . . ?
C53 C48 B2 119.6(3) . . ?
F11 C49 C48 121.5(2) . . ?
F11 C49 C50 114.2(3) . . ?
C48 C49 C50 124.3(3) . . ?
F12 C50 C49 120.3(3) . . ?
F12 C50 C51 120.3(3) . . ?
C51 C50 C49 119.5(3) . . ?
F13 C51 C50 120.8(3) . . ?
F13 C51 C52 119.8(3) . . ?
C50 C51 C52 119.3(3) . . ?
F14 C52 C51 120.7(3) . . ?
F14 C52 C53 120.1(3) . . ?
C51 C52 C53 119.2(3) . . ?
F15 C53 C48 119.9(2) . . ?
F15 C53 C52 115.9(3) . . ?
C52 C53 C48 124.1(3) . . ?
C55 C54 C59 113.8(2) . . ?
C55 C54 B2 119.8(3) . . ?
C59 C54 B2 125.9(2) . . ?
F16 C55 C54 119.8(2) . . ?
F16 C55 C56 115.8(3) . . ?
C56 C55 C54 124.5(3) . . ?
F17 C56 C55 120.7(3) . . ?
F17 C56 C57 120.3(3) . . ?
C57 C56 C55 119.0(3) . . ?
F18 C57 C56 119.8(3) . . ?
F18 C57 C58 120.8(3) . . ?
C58 C57 C56 119.4(3) . . ?
F19 C58 C57 119.9(3) . . ?
F19 C58 C59 120.2(3) . . ?
C57 C58 C59 119.8(3) . . ?
F20 C59 C54 121.5(2) . . ?
F20 C59 C58 115.1(2) . . ?
C54 C59 C58 123.4(3) . . ?
C36 B2 C42 101.6(2) . . ?
C36 B2 C48 113.7(2) . . ?
C36 B2 C54 113.7(2) . . ?
C48 B2 C42 114.5(2) . . ?
C54 B2 C42 113.6(2) . . ?
C54 B2 C48 100.3(2) . . ?
C62 O1 C61 117.7(5) . . ?
O1 C61 C60 117.8(6) . . ?
O1 C62 C63 115.7(5) . . ?
O1 C62 C62* 105.1(7) . . ?
O1 C62 C63* 160.0(8) . . ?
C63 C62 C62* 15.5(6) . . ?
C63 C62 C63* 45.6(6) . . ?
C62* C62 C63* 58.1(6) . . ?
C62 C63 O1* 87.4(7) . . ?
C63* C63 C62 76.6(11) . . ?
C63* C63 O1* 106.7(12) . . ?
C61* O1* C63 120.3(6) . . ?
C61* O1* C62* 112.1 . . ?
C62* O1* C63 8.3(6) . . ?
O1* C61* C60* 109.6 . . ?
C62 C62* C63* 66.5(8) . . ?
O1* C62* C62 99.1(10) . . ?
O1* C62* C63* 108.6 . . ?
C63 C63* C62 57.7(8) . . ?
C63 C63* C62* 10.1(8) . . ?
C62* C63* C62 55.4(8) . . ?
C65 O2 C66 119.2(9) . . ?
C66* O2* C65 125.9(10) . . ?
O2 C65 C64 123.9(7) . . ?
O2* C65 C64 114.2(6) . . ?
O2 C66 C67 114.7(14) . . ?
O2* C66* C67* 104.5(13) . . ?
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
Ti1 N1 2.114(2) . ?
Ti1 N3 2.103(2) . ?
Ti1 N5 2.212(2) . ?
Ti1 N7 2.055(2) . ?
Ti1 N8 2.192(2) 2_766 ?
N1 N2 1.381(3) . ?
N1 C3 1.361(4) . ?
N2 C1 1.350(4) . ?
N2 B1 1.539(4) . ?
N3 N4 1.396(3) . ?
N3 C11 1.354(3) . ?
N4 C9 1.354(3) . ?
N4 B1 1.561(4) . ?
N5 N6 1.392(3) . ?
N5 C19 1.357(4) . ?
N6 C17 1.343(4) . ?
N6 B1 1.527(4) . ?
N7 C25 1.184(4) . ?
N8 C25 1.289(3) . ?
N8 C26 1.534(3) . ?
C1 C2 1.383(4) . ?
C1 C4 1.494(4) . ?
C2 C3 1.380(4) . ?
C3 C5 1.505(4) . ?
C5 C6 1.550(6) . ?
C5 C6* 1.55(3) . ?
C5 C7 1.514(6) . ?
C5 C7* 1.62(3) . ?
C5 C8 1.538(6) . ?
C5 C8* 1.49(3) . ?
C9 C10 1.376(4) . ?
C9 C12 1.486(4) . ?
C10 C11 1.389(4) . ?
C11 C13 1.506(4) . ?
C13 C14 1.531(4) . ?
C13 C15 1.506(4) . ?
C13 C16 1.526(4) . ?
C17 C18 1.369(4) . ?
C17 C20 1.498(4) . ?
C18 C19 1.393(4) . ?
C19 C21 1.513(4) . ?
C21 C22 1.540(4) . ?
C21 C23 1.533(4) . ?
C21 C24 1.527(5) . ?
C26 C27 1.522(4) . ?
C26 C34 1.517(4) . ?
C26 C35 1.521(4) . ?
C27 C28 1.529(4) . ?
C28 C29 1.523(6) . ?
C28 C33 1.493(6) . ?
C29 C30 1.535(5) . ?
C30 C31 1.516(5) . ?
C30 C34 1.550(4) . ?
C31 C32 1.515(4) . ?
C32 C33 1.527(5) . ?
C32 C35 1.548(4) . ?
F1 C37 1.355(3) . ?
F2 C38 1.349(4) . ?
F3 C39 1.345(4) . ?
F4 C40 1.351(4) . ?
F5 C41 1.357(3) . ?
F6 C43 1.352(3) . ?
F7 C44 1.347(3) . ?
F8 C45 1.354(3) . ?
F9 C46 1.340(3) . ?
F10 C47 1.340(3) . ?
F11 C49 1.355(3) . ?
F12 C50 1.341(4) . ?
F13 C51 1.347(3) . ?
F14 C52 1.348(3) . ?
F15 C53 1.355(3) . ?
F16 C55 1.354(3) . ?
F17 C56 1.351(3) . ?
F18 C57 1.351(3) . ?
F19 C58 1.340(3) . ?
F20 C59 1.344(3) . ?
C36 C37 1.388(4) . ?
C36 C41 1.392(4) . ?
C36 B2 1.651(4) . ?
C37 C38 1.386(4) . ?
C38 C39 1.366(5) . ?
C39 C40 1.374(5) . ?
C40 C41 1.380(4) . ?
C42 C43 1.390(4) . ?
C42 C47 1.385(4) . ?
C42 B2 1.662(4) . ?
C43 C44 1.385(4) . ?
C44 C45 1.365(4) . ?
C45 C46 1.370(4) . ?
C46 C47 1.398(4) . ?
C48 C49 1.380(4) . ?
C48 C53 1.395(4) . ?
C48 B2 1.656(4) . ?
C49 C50 1.383(4) . ?
C50 C51 1.371(5) . ?
C51 C52 1.376(5) . ?
C52 C53 1.381(4) . ?
C54 C55 1.388(4) . ?
C54 C59 1.389(4) . ?
C54 B2 1.651(4) . ?
C55 C56 1.383(4) . ?
C56 C57 1.376(4) . ?
C57 C58 1.366(4) . ?
C58 C59 1.391(4) . ?
O1 C61 1.370(8) . ?
O1 C62 1.336(7) . ?
C60 C61 1.438(11) . ?
C62 C63 1.408(10) . ?
C62 C62* 1.45(2) . ?
C62 C63* 1.620(17) . ?
C63 O1* 1.738(15) . ?
C63 C63* 1.190(16) . ?
O1* C61* 1.4134 . ?
O1* C62* 1.4212 . ?
C60* C61* 1.4813 . ?
C62* C63* 1.4995 . ?
O2 C65 1.419(10) . ?
O2 C66 1.456(19) . ?
O2* C65 1.356(7) . ?
O2* C66* 1.353(19) . ?
C64 C65 1.434(7) . ?
C66 C67 1.537(9) . ?
C66* C67* 1.526(9) . ?
