data_exp_3472_sq
_audit_creation_date               2023-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C55 H43 B N2'
_chemical_formula_sum              'C55 H43 B N2'
_chemical_formula_weight           742.72
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C100 H100 N2 B1'
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'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.2357(4)
_cell_length_b                     13.4613(5)
_cell_length_c                     14.9649(5)
_cell_angle_alpha                  78.284(3)
_cell_angle_beta                   77.397(3)
_cell_angle_gamma                  76.902(3)
_cell_volume                       2312.08(15)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9060
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        71.5640
_cell_measurement_theta_min        3.0490
_shelx_estimated_absorpt_T_max     0.913
_shelx_estimated_absorpt_T_min     0.913
_exptl_absorpt_coefficient_mu      0.464
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.89352
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              green
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.067
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               784
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0181
_diffrn_reflns_av_unetI/netI       0.0278
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              14849
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          66.600
_diffrn_reflns_theta_max           66.600
_diffrn_reflns_theta_min           3.066
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.0697
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -16.00  51.00   1.00    2.00    --   34.48 -57.00 -30.00   67
  2  ω      6.00  73.00   1.00    2.00    --   34.48 -99.00  60.00   67
  3  ω     28.00  87.00   1.00    2.00    --   34.48-125.00 -60.00   59
  4  ω     39.00 113.00   1.00    6.00    --  105.25 -77.00-150.00   74
  5  ω     91.00 116.00   1.00    6.00    --  105.25-111.00 -30.00   25
  6  ω     53.00 108.00   1.00    6.00    --  105.25 -94.00 -30.00   55
  7  ω     54.00  91.00   1.00    6.00    --  105.25 -94.00  60.00   37
  8  ω     88.00 113.00   1.00    6.00    --  105.25-111.00 120.00   25
  9  ω     52.00 101.00   1.00    6.00    --  105.25 -94.00 120.00   49
 10  ω     41.00 121.00   1.00    6.00    --  105.25 -45.00  90.00   80
 11  ω     94.00 152.00   1.00    6.00    --  105.25  61.00  60.00   58
 12  ω    133.00 174.00   1.00    6.00    --  105.25 111.00 -60.00   41
 13  ω    122.00 147.00   1.00    6.00    --  105.25 178.00 -30.00   25
 14  ω    120.00 173.00   1.00    6.00    --  105.25  77.00-120.00   53
 15  ω     70.00 102.00   1.00    2.00    --   34.48  57.00-120.00   32
 16  ω     45.00 120.00   1.00    6.00    --  105.25 -45.00-150.00   75
 17  ω     38.00 114.00   1.00    6.00    --  105.25 -45.00 -60.00   76
 18  ω     40.00 170.00   1.00    6.00    --  105.25   0.00-150.00  130
 19  ω     62.00 101.00   1.00    6.00    --  105.25 178.00 -30.00   39
 20  ω     27.00 102.00   1.00    2.00    --   34.48  57.00 -30.00   75
 21  ω     28.00 102.00   1.00    2.00    --   34.48  57.00-150.00   74
 22  ω    -25.00  19.00   1.00    2.00    --   34.48 -57.00  90.00   44
 23  ω    -16.00  59.00   1.00    2.00    --   34.48 -77.00 120.00   75
 24  ω     40.00  67.00   1.00    6.00    --  105.25-111.00 120.00   27
 25  ω    -28.00  -1.00   1.00    2.00    --   34.48 -77.00  90.00   27
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0746593000
_diffrn_orient_matrix_UB_12        0.0776995000
_diffrn_orient_matrix_UB_13        -0.0559655000
_diffrn_orient_matrix_UB_21        0.0993809000
_diffrn_orient_matrix_UB_22        -0.0591400000
_diffrn_orient_matrix_UB_23        0.0493954000
_diffrn_orient_matrix_UB_31        0.0426995000
_diffrn_orient_matrix_UB_32        -0.0681319000
_diffrn_orient_matrix_UB_33        -0.0765101000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7198
_reflns_number_total               8162
_reflns_odcompleteness_completeness  100.00
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.49
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max           0.689
_refine_diff_density_min           -0.254
_refine_diff_density_rms           0.036
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.036
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       529
_refine_ls_number_reflns           8162
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0460
_refine_ls_R_factor_gt             0.0406
_refine_ls_restrained_S_all        1.036
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0446P)²+0.8942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0999
_refine_ls_wR_factor_ref           0.1039
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30),
  C34(H34), C36(H36), C43(H43), C45(H45), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 N1 N 0.30297(9) 0.49361(8) 0.34898(7) 0.0170(2) Uani 1 1 d . . . . .
 C1 C 0.38271(12) 0.67561(10) 0.12978(9) 0.0191(3) Uani 1 1 d . . . . .
 B1 B 0.33802(13) 0.38680(11) 0.32061(10) 0.0175(3) Uani 1 1 d . . . . .
 N2 N 0.44267(9) 0.39832(8) 0.24644(7) 0.0166(2) Uani 1 1 d . . . . .
 C2 C 0.28857(12) 0.71630(10) 0.08426(9) 0.0199(3) Uani 1 1 d . . . . .
 C3 C 0.19365(12) 0.66624(11) 0.09875(9) 0.0238(3) Uani 1 1 d . . . . .
 H3 H 0.192095 0.603657 0.141512 0.029 Uiso 1 1 calc R . . . .
 C4 C 0.10519(13) 0.70656(12) 0.05237(10) 0.0284(3) Uani 1 1 d . . . . .
 H4 H 0.043220 0.671482 0.062944 0.034 Uiso 1 1 calc R . . . .
 C5 C 0.10438(13) 0.80028(12) -0.01152(10) 0.0292(3) Uani 1 1 d . . . . .
 H5 H 0.041753 0.827916 -0.042874 0.035 Uiso 1 1 calc R . . . .
 C6 C 0.19306(13) 0.85040(11) -0.02784(10) 0.0253(3) Uani 1 1 d . . . . .
 H6 H 0.191765 0.913178 -0.070592 0.030 Uiso 1 1 calc R . . . .
 C7 C 0.28846(12) 0.81021(10) 0.01831(9) 0.0214(3) Uani 1 1 d . . . . .
 C8 C 0.38268(13) 0.85770(11) -0.00252(9) 0.0229(3) Uani 1 1 d . . . . .
 H8 H 0.382374 0.919342 -0.046692 0.028 Uiso 1 1 calc R . . . .
 C9 C 0.47751(13) 0.81709(10) 0.03979(9) 0.0218(3) Uani 1 1 d . . . . .
 C10 C 0.57596(13) 0.86360(11) 0.01620(10) 0.0258(3) Uani 1 1 d . . . . .
 H10 H 0.578117 0.922744 -0.030754 0.031 Uiso 1 1 calc R . . . .
 C11 C 0.66678(13) 0.82470(11) 0.05979(10) 0.0275(3) Uani 1 1 d . . . . .
 H11 H 0.732060 0.856132 0.042613 0.033 Uiso 1 1 calc R . . . .
 C12 C 0.66419(13) 0.73711(11) 0.13102(10) 0.0267(3) Uani 1 1 d . . . . .
 H12 H 0.727116 0.711279 0.162290 0.032 Uiso 1 1 calc R . . . .
 C13 C 0.57241(13) 0.69000(11) 0.15474(10) 0.0238(3) Uani 1 1 d . . . . .
 H13 H 0.572115 0.631852 0.202861 0.029 Uiso 1 1 calc R . . . .
 C14 C 0.47666(12) 0.72570(10) 0.10922(9) 0.0202(3) Uani 1 1 d . . . . .
 C15 C 0.38091(11) 0.57926(10) 0.19927(9) 0.0183(3) Uani 1 1 d . . . . .
 C16 C 0.31399(11) 0.58183(10) 0.28948(9) 0.0182(3) Uani 1 1 d . . . . .
 C17 C 0.26366(12) 0.66616(11) 0.34227(10) 0.0223(3) Uani 1 1 d . . . . .
 H17 H 0.255886 0.737869 0.318257 0.027 Uiso 1 1 calc R . . . .
 C18 C 0.22981(12) 0.62398(11) 0.43197(10) 0.0218(3) Uani 1 1 d . . . . .
 H18 H 0.193243 0.661096 0.481453 0.026 Uiso 1 1 calc R . . . .
 C19 C 0.25938(11) 0.51214(10) 0.43888(9) 0.0180(3) Uani 1 1 d . . . . .
 C20 C 0.26741(11) 0.43280(10) 0.51287(9) 0.0178(3) Uani 1 1 d . . . . .
 C21 C 0.33749(11) 0.33059(10) 0.49676(9) 0.0185(3) Uani 1 1 d . . . . .
 C22 C 0.37372(12) 0.25706(11) 0.57114(9) 0.0238(3) Uani 1 1 d . . . . .
 H22 H 0.342025 0.267128 0.633241 0.029 Uiso 1 1 calc R . . . .
 C23 C 0.45566(13) 0.16995(12) 0.55378(10) 0.0280(3) Uani 1 1 d . . . . .
 H23 H 0.475993 0.118576 0.604251 0.034 Uiso 1 1 calc R . . . .
 C24 C 0.50854(13) 0.15665(11) 0.46355(10) 0.0245(3) Uani 1 1 d . . . . .
 H24 H 0.567508 0.098504 0.453037 0.029 Uiso 1 1 calc R . . . .
 C25 C 0.47469(12) 0.22926(10) 0.38796(9) 0.0188(3) Uani 1 1 d . . . . .
 C26 C 0.38225(11) 0.31086(10) 0.40566(9) 0.0173(3) Uani 1 1 d . . . . .
 C27 C 0.54427(11) 0.22875(10) 0.29362(9) 0.0182(3) Uani 1 1 d . . . . .
 C28 C 0.53103(11) 0.31657(10) 0.22781(9) 0.0176(3) Uani 1 1 d . . . . .
 C29 C 0.59889(12) 0.35354(10) 0.14005(9) 0.0191(3) Uani 1 1 d . . . . .
 H29 H 0.664362 0.314278 0.107359 0.023 Uiso 1 1 calc R . . . .
 C30 C 0.55250(12) 0.45418(10) 0.11271(9) 0.0190(3) Uani 1 1 d . . . . .
 H30 H 0.579992 0.497440 0.057734 0.023 Uiso 1 1 calc R . . . .
 C31 C 0.45294(11) 0.48400(10) 0.18278(9) 0.0177(3) Uani 1 1 d . . . . .
 C32 C 0.63461(12) 0.13630(10) 0.27426(9) 0.0189(3) Uani 1 1 d . . . . .
 C33 C 0.60357(12) 0.05339(11) 0.24828(9) 0.0212(3) Uani 1 1 d . . . . .
 C34 C 0.68604(13) -0.03434(11) 0.23292(9) 0.0244(3) Uani 1 1 d . . . . .
 H34 H 0.664881 -0.090429 0.215548 0.029 Uiso 1 1 calc R . . . .
 C35 C 0.79823(13) -0.04246(11) 0.24218(10) 0.0256(3) Uani 1 1 d . . . . .
 C36 C 0.82676(13) 0.03967(11) 0.26959(10) 0.0263(3) Uani 1 1 d . . . . .
 H36 H 0.902954 0.034982 0.277154 0.032 Uiso 1 1 calc R . . . .
 C37 C 0.74643(12) 0.12881(11) 0.28630(10) 0.0240(3) Uani 1 1 d . . . . .
 C38 C 0.78126(14) 0.21388(13) 0.31888(13) 0.0358(4) Uani 1 1 d . . . . .
 H38A H 0.792322 0.270257 0.266896 0.054 Uiso 1 1 calc GR . . . .
 H38B H 0.852692 0.186830 0.342545 0.054 Uiso 1 1 calc GR . . . .
 H38C H 0.721413 0.239886 0.368410 0.054 Uiso 1 1 calc GR . . . .
 C39 C 0.48274(13) 0.05864(12) 0.23861(11) 0.0279(3) Uani 1 1 d . . . . .
 H39A H 0.432709 0.062048 0.299172 0.042 Uiso 1 1 calc GR . . . .
 H39B H 0.477787 -0.003107 0.215645 0.042 Uiso 1 1 calc GR . . . .
 H39C H 0.458841 0.120389 0.194681 0.042 Uiso 1 1 calc GR . . . .
 C40 C 0.88692(15) -0.13721(13) 0.22220(12) 0.0376(4) Uani 1 1 d . . . . .
 H40A H 0.852989 -0.199001 0.245120 0.056 Uiso 1 1 calc GR . . . .
 H40B H 0.950960 -0.142011 0.253397 0.056 Uiso 1 1 calc GR . . . .
 H40C H 0.914387 -0.132121 0.155133 0.056 Uiso 1 1 calc GR . . . .
 C41 C 0.22265(11) 0.45354(10) 0.61003(9) 0.0179(3) Uani 1 1 d . . . . .
 C42 C 0.28656(12) 0.49556(10) 0.65476(9) 0.0199(3) Uani 1 1 d . . . . .
 C43 C 0.24428(12) 0.51129(11) 0.74617(9) 0.0219(3) Uani 1 1 d . . . . .
 H43 H 0.287197 0.540706 0.776131 0.026 Uiso 1 1 calc R . . . .
 C44 C 0.14178(12) 0.48548(11) 0.79482(9) 0.0238(3) Uani 1 1 d . . . . .
 C45 C 0.07950(12) 0.44445(11) 0.74910(10) 0.0240(3) Uani 1 1 d . . . . .
 H45 H 0.008617 0.427034 0.781181 0.029 Uiso 1 1 calc R . . . .
 C46 C 0.11779(12) 0.42804(10) 0.65761(9) 0.0204(3) Uani 1 1 d . . . . .
 C47 C 0.04610(13) 0.38490(12) 0.61083(10) 0.0288(3) Uani 1 1 d . . . . .
 H47A H 0.016323 0.438369 0.562406 0.043 Uiso 1 1 calc GR . . . .
 H47B H -0.017633 0.362418 0.656736 0.043 Uiso 1 1 calc GR . . . .
 H47C H 0.092879 0.325788 0.582844 0.043 Uiso 1 1 calc GR . . . .
 C48 C 0.40125(12) 0.52062(12) 0.60758(10) 0.0266(3) Uani 1 1 d . . . . .
 H48A H 0.452630 0.457921 0.589325 0.040 Uiso 1 1 calc GR . . . .
 H48B H 0.433342 0.547256 0.650406 0.040 Uiso 1 1 calc GR . . . .
 H48C H 0.392426 0.572987 0.552314 0.040 Uiso 1 1 calc GR . . . .
 C49 C 0.10125(15) 0.49987(14) 0.89487(10) 0.0344(4) Uani 1 1 d . . . . .
 H49A H 0.130909 0.437119 0.935284 0.052 Uiso 1 1 calc GR . . . .
 H49B H 0.017668 0.513300 0.908668 0.052 Uiso 1 1 calc GR . . . .
 H49C H 0.128838 0.558553 0.905662 0.052 Uiso 1 1 calc GR . . . .
 C50 C 0.13443(12) 0.34457(11) 0.33660(10) 0.0247(3) Uani 1 1 d . . . . .
 H50 H 0.119586 0.359150 0.398092 0.030 Uiso 1 1 calc R . . . .
 C51 C 0.05004(13) 0.31493(12) 0.30504(11) 0.0305(3) Uani 1 1 d . . . . .
 H51 H -0.021504 0.310151 0.344395 0.037 Uiso 1 1 calc R . . . .
 C52 C 0.07052(14) 0.29229(13) 0.21578(12) 0.0327(4) Uani 1 1 d . . . . .
 H52 H 0.013553 0.270948 0.194005 0.039 Uiso 1 1 calc R . . . .
 C53 C 0.17425(15) 0.30098(13) 0.15880(11) 0.0337(4) Uani 1 1 d . . . . .
 H53 H 0.188418 0.286229 0.097409 0.040 Uiso 1 1 calc R . . . .
 C54 C 0.25799(13) 0.33122(12) 0.19094(10) 0.0270(3) Uani 1 1 d . . . . .
 H54 H 0.328881 0.336800 0.150814 0.032 Uiso 1 1 calc R . . . .
 C55 C 0.24065(12) 0.35370(10) 0.28091(9) 0.0196(3) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 N1 B1 1.5234(18) . ?
 N1 C16 1.3460(17) . ?
 N1 C19 1.3855(17) . ?
 C1 C2 1.413(2) . ?
 C1 C14 1.408(2) . ?
 C1 C15 1.4898(18) . ?
 B1 N2 1.5151(18) . ?
 B1 C26 1.5746(19) . ?
 B1 C55 1.621(2) . ?
 N2 C28 1.3825(17) . ?
 N2 C31 1.3494(17) . ?
 C2 C3 1.427(2) . ?
 C2 C7 1.4370(19) . ?
 C3 C4 1.363(2) . ?
 C4 C5 1.419(2) . ?
 C5 C6 1.357(2) . ?
 C6 C7 1.430(2) . ?
 C7 C8 1.390(2) . ?
 C8 C9 1.392(2) . ?
 C9 C10 1.426(2) . ?
 C9 C14 1.4406(19) . ?
 C10 C11 1.360(2) . ?
 C11 C12 1.421(2) . ?
 C12 C13 1.359(2) . ?
 C13 C14 1.424(2) . ?
 C15 C16 1.4204(18) . ?
 C15 C31 1.4155(19) . ?
 C16 C17 1.4585(18) . ?
 C17 C18 1.360(2) . ?
 C18 C19 1.4541(19) . ?
 C19 C20 1.3768(19) . ?
 C20 C21 1.4820(18) . ?
 C20 C41 1.4968(17) . ?
 C21 C22 1.4086(19) . ?
 C21 C26 1.4086(18) . ?
 C22 C23 1.387(2) . ?
 C23 C24 1.392(2) . ?
 C24 C25 1.4066(19) . ?
 C25 C26 1.4073(19) . ?
 C25 C27 1.4814(18) . ?
 C27 C28 1.3798(19) . ?
 C27 C32 1.4960(18) . ?
 C28 C29 1.4519(18) . ?
 C29 C30 1.3611(19) . ?
 C30 C31 1.4617(18) . ?
 C32 C33 1.405(2) . ?
 C32 C37 1.397(2) . ?
 C33 C34 1.391(2) . ?
 C33 C39 1.501(2) . ?
 C34 C35 1.387(2) . ?
 C35 C36 1.391(2) . ?
 C35 C40 1.510(2) . ?
 C36 C37 1.396(2) . ?
 C37 C38 1.506(2) . ?
 C41 C42 1.401(2) . ?
 C41 C46 1.4045(19) . ?
 C42 C43 1.3939(19) . ?
 C42 C48 1.5057(19) . ?
 C43 C44 1.386(2) . ?
 C44 C45 1.388(2) . ?
 C44 C49 1.5085(19) . ?
 C45 C46 1.392(2) . ?
 C46 C47 1.504(2) . ?
 C50 C51 1.387(2) . ?
 C50 C55 1.399(2) . ?
 C51 C52 1.387(2) . ?
 C52 C53 1.381(2) . ?
 C53 C54 1.389(2) . ?
 C54 C55 1.400(2) . ?

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
 C16 N1 B1 123.72(11) . . ?
 C16 N1 C19 111.62(11) . . ?
 C19 N1 B1 124.63(11) . . ?
 C2 C1 C15 119.01(12) . . ?
 C14 C1 C2 120.16(12) . . ?
 C14 C1 C15 120.82(12) . . ?
 N1 B1 C26 106.25(11) . . ?
 N1 B1 C55 113.72(11) . . ?
 N2 B1 N1 102.09(11) . . ?
 N2 B1 C26 106.08(11) . . ?
 N2 B1 C55 111.56(11) . . ?
 C26 B1 C55 115.96(11) . . ?
 C28 N2 B1 123.02(11) . . ?
 C31 N2 B1 124.22(11) . . ?
 C31 N2 C28 112.08(11) . . ?
 C1 C2 C3 122.67(12) . . ?
 C1 C2 C7 119.50(13) . . ?
 C3 C2 C7 117.80(13) . . ?
 C4 C3 C2 121.19(14) . . ?
 C3 C4 C5 120.88(15) . . ?
 C6 C5 C4 120.01(14) . . ?
 C5 C6 C7 121.05(14) . . ?
 C6 C7 C2 119.06(13) . . ?
 C8 C7 C2 119.65(13) . . ?
 C8 C7 C6 121.22(13) . . ?
 C7 C8 C9 121.58(13) . . ?
 C8 C9 C10 121.72(13) . . ?
 C8 C9 C14 119.38(13) . . ?
 C10 C9 C14 118.90(13) . . ?
 C11 C10 C9 121.10(14) . . ?
 C10 C11 C12 120.10(14) . . ?
 C13 C12 C11 120.51(14) . . ?
 C12 C13 C14 121.59(13) . . ?
 C1 C14 C9 119.62(13) . . ?
 C1 C14 C13 122.68(13) . . ?
 C13 C14 C9 117.70(13) . . ?
 C16 C15 C1 120.60(11) . . ?
 C31 C15 C1 122.40(12) . . ?
 C31 C15 C16 116.71(12) . . ?
 N1 C16 C15 120.58(12) . . ?
 N1 C16 C17 106.53(11) . . ?
 C15 C16 C17 132.09(12) . . ?
 C18 C17 C16 107.92(12) . . ?
 C17 C18 C19 108.05(12) . . ?
 N1 C19 C18 105.51(11) . . ?
 C20 C19 N1 120.56(12) . . ?
 C20 C19 C18 133.00(12) . . ?
 C19 C20 C21 119.14(11) . . ?
 C19 C20 C41 120.40(12) . . ?
 C21 C20 C41 119.68(11) . . ?
 C22 C21 C20 120.69(12) . . ?
 C26 C21 C20 120.24(12) . . ?
 C26 C21 C22 118.48(12) . . ?
 C23 C22 C21 120.06(13) . . ?
 C22 C23 C24 121.03(13) . . ?
 C23 C24 C25 120.03(13) . . ?
 C24 C25 C26 118.49(12) . . ?
 C24 C25 C27 120.76(12) . . ?
 C26 C25 C27 120.19(12) . . ?
 C21 C26 B1 120.37(12) . . ?
 C25 C26 B1 118.43(11) . . ?
 C25 C26 C21 120.91(12) . . ?
 C25 C27 C32 119.16(11) . . ?
 C28 C27 C25 119.36(12) . . ?
 C28 C27 C32 121.26(12) . . ?
 N2 C28 C29 105.49(11) . . ?
 C27 C28 N2 119.55(12) . . ?
 C27 C28 C29 134.53(12) . . ?
 C30 C29 C28 108.19(12) . . ?
 C29 C30 C31 107.99(11) . . ?
 N2 C31 C15 119.45(12) . . ?
 N2 C31 C30 106.08(11) . . ?
 C15 C31 C30 134.07(12) . . ?
 C33 C32 C27 118.52(12) . . ?
 C37 C32 C27 121.49(12) . . ?
 C37 C32 C33 119.90(13) . . ?
 C32 C33 C39 120.53(12) . . ?
 C34 C33 C32 119.06(14) . . ?
 C34 C33 C39 120.39(13) . . ?
 C35 C34 C33 122.04(14) . . ?
 C34 C35 C36 118.00(13) . . ?
 C34 C35 C40 120.98(14) . . ?
 C36 C35 C40 121.02(15) . . ?
 C35 C36 C37 121.77(14) . . ?
 C32 C37 C38 121.35(13) . . ?
 C36 C37 C32 119.20(13) . . ?
 C36 C37 C38 119.44(14) . . ?
 C42 C41 C20 120.22(12) . . ?
 C42 C41 C46 119.77(12) . . ?
 C46 C41 C20 119.98(12) . . ?
 C41 C42 C48 121.58(12) . . ?
 C43 C42 C41 118.98(13) . . ?
 C43 C42 C48 119.41(13) . . ?
 C44 C43 C42 122.22(13) . . ?
 C43 C44 C45 117.88(13) . . ?
 C43 C44 C49 120.57(14) . . ?
 C45 C44 C49 121.53(14) . . ?
 C44 C45 C46 121.98(13) . . ?
 C41 C46 C47 121.01(12) . . ?
 C45 C46 C41 119.15(13) . . ?
 C45 C46 C47 119.83(13) . . ?
 C51 C50 C55 122.20(14) . . ?
 C50 C51 C52 119.75(15) . . ?
 C53 C52 C51 119.56(15) . . ?
 C52 C53 C54 120.23(14) . . ?
 C53 C54 C55 121.74(14) . . ?
 C50 C55 B1 120.88(12) . . ?
 C50 C55 C54 116.52(13) . . ?
 C54 C55 B1 122.59(12) . . ?

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 B1 N2 C28 151.30(11) . . . . ?
 N1 B1 N2 C31 -38.93(16) . . . . ?
 N1 B1 C26 C21 30.13(16) . . . . ?
 N1 B1 C26 C25 -143.69(12) . . . . ?
 N1 B1 C55 C50 -61.57(17) . . . . ?
 N1 B1 C55 C54 119.51(14) . . . . ?
 N1 C16 C17 C18 2.85(16) . . . . ?
 N1 C19 C20 C21 8.71(19) . . . . ?
 N1 C19 C20 C41 178.57(12) . . . . ?
 C1 C2 C3 C4 -178.73(13) . . . . ?
 C1 C2 C7 C6 179.60(12) . . . . ?
 C1 C2 C7 C8 2.45(19) . . . . ?
 C1 C15 C16 N1 173.09(12) . . . . ?
 C1 C15 C16 C17 -18.7(2) . . . . ?
 C1 C15 C31 N2 -176.33(12) . . . . ?
 C1 C15 C31 C30 12.2(2) . . . . ?
 B1 N1 C16 C15 -13.0(2) . . . . ?
 B1 N1 C16 C17 176.05(12) . . . . ?
 B1 N1 C19 C18 -175.53(12) . . . . ?
 B1 N1 C19 C20 14.1(2) . . . . ?
 B1 N2 C28 C27 -19.80(19) . . . . ?
 B1 N2 C28 C29 166.73(12) . . . . ?
 B1 N2 C31 C15 19.66(19) . . . . ?
 B1 N2 C31 C30 -166.69(12) . . . . ?
 N2 B1 C26 C21 138.24(12) . . . . ?
 N2 B1 C26 C25 -35.57(16) . . . . ?
 N2 B1 C55 C50 -176.37(12) . . . . ?
 N2 B1 C55 C54 4.70(18) . . . . ?
 N2 C28 C29 C30 2.51(15) . . . . ?
 C2 C1 C14 C9 -1.62(19) . . . . ?
 C2 C1 C14 C13 178.16(12) . . . . ?
 C2 C1 C15 C16 -76.41(16) . . . . ?
 C2 C1 C15 C31 109.98(15) . . . . ?
 C2 C3 C4 C5 -0.4(2) . . . . ?
 C2 C7 C8 C9 -0.7(2) . . . . ?
 C3 C2 C7 C6 1.47(18) . . . . ?
 C3 C2 C7 C8 -175.69(12) . . . . ?
 C3 C4 C5 C6 0.7(2) . . . . ?
 C4 C5 C6 C7 0.2(2) . . . . ?
 C5 C6 C7 C2 -1.2(2) . . . . ?
 C5 C6 C7 C8 175.86(13) . . . . ?
 C6 C7 C8 C9 -177.78(12) . . . . ?
 C7 C2 C3 C4 -0.7(2) . . . . ?
 C7 C8 C9 C10 177.76(13) . . . . ?
 C7 C8 C9 C14 -2.2(2) . . . . ?
 C8 C9 C10 C11 178.26(13) . . . . ?
 C8 C9 C14 C1 3.36(19) . . . . ?
 C8 C9 C14 C13 -176.42(12) . . . . ?
 C9 C10 C11 C12 -0.8(2) . . . . ?
 C10 C9 C14 C1 -176.61(12) . . . . ?
 C10 C9 C14 C13 3.61(18) . . . . ?
 C10 C11 C12 C13 1.5(2) . . . . ?
 C11 C12 C13 C14 0.5(2) . . . . ?
 C12 C13 C14 C1 177.21(13) . . . . ?
 C12 C13 C14 C9 -3.0(2) . . . . ?
 C14 C1 C2 C3 176.78(12) . . . . ?
 C14 C1 C2 C7 -1.26(19) . . . . ?
 C14 C1 C15 C16 103.75(15) . . . . ?
 C14 C1 C15 C31 -69.86(18) . . . . ?
 C14 C9 C10 C11 -1.8(2) . . . . ?
 C15 C1 C2 C3 -3.07(19) . . . . ?
 C15 C1 C2 C7 178.89(11) . . . . ?
 C15 C1 C14 C9 178.23(11) . . . . ?
 C15 C1 C14 C13 -2.0(2) . . . . ?
 C15 C16 C17 C18 -166.61(14) . . . . ?
 C16 N1 B1 N2 35.26(16) . . . . ?
 C16 N1 B1 C26 146.20(12) . . . . ?
 C16 N1 B1 C55 -85.04(15) . . . . ?
 C16 N1 C19 C18 6.33(15) . . . . ?
 C16 N1 C19 C20 -164.01(12) . . . . ?
 C16 C15 C31 N2 9.83(19) . . . . ?
 C16 C15 C31 C30 -161.66(14) . . . . ?
 C16 C17 C18 C19 0.96(16) . . . . ?
 C17 C18 C19 N1 -4.30(16) . . . . ?
 C17 C18 C19 C20 164.31(15) . . . . ?
 C18 C19 C20 C21 -158.52(14) . . . . ?
 C18 C19 C20 C41 11.3(2) . . . . ?
 C19 N1 B1 N2 -142.67(12) . . . . ?
 C19 N1 B1 C26 -31.72(17) . . . . ?
 C19 N1 B1 C55 97.03(15) . . . . ?
 C19 N1 C16 C15 165.14(12) . . . . ?
 C19 N1 C16 C17 -5.79(15) . . . . ?
 C19 C20 C21 C22 162.42(13) . . . . ?
 C19 C20 C21 C26 -8.64(19) . . . . ?
 C19 C20 C41 C42 -79.22(17) . . . . ?
 C19 C20 C41 C46 102.66(16) . . . . ?
 C20 C21 C22 C23 -168.25(13) . . . . ?
 C20 C21 C26 B1 -13.05(19) . . . . ?
 C20 C21 C26 C25 160.61(12) . . . . ?
 C20 C41 C42 C43 -178.17(12) . . . . ?
 C20 C41 C42 C48 -0.3(2) . . . . ?
 C20 C41 C46 C45 177.70(12) . . . . ?
 C20 C41 C46 C47 -3.2(2) . . . . ?
 C21 C20 C41 C42 90.59(16) . . . . ?
 C21 C20 C41 C46 -87.53(16) . . . . ?
 C21 C22 C23 C24 4.1(2) . . . . ?
 C22 C21 C26 B1 175.70(12) . . . . ?
 C22 C21 C26 C25 -10.6(2) . . . . ?
 C22 C23 C24 C25 -3.5(2) . . . . ?
 C23 C24 C25 C26 -4.0(2) . . . . ?
 C23 C24 C25 C27 167.47(14) . . . . ?
 C24 C25 C26 B1 -175.07(13) . . . . ?
 C24 C25 C26 C21 11.1(2) . . . . ?
 C24 C25 C27 C28 -159.92(13) . . . . ?
 C24 C25 C27 C32 14.70(19) . . . . ?
 C25 C27 C28 N2 -8.99(19) . . . . ?
 C25 C27 C28 C29 162.17(14) . . . . ?
 C25 C27 C32 C33 86.39(16) . . . . ?
 C25 C27 C32 C37 -90.13(16) . . . . ?
 C26 B1 N2 C28 40.23(16) . . . . ?
 C26 B1 N2 C31 -150.00(12) . . . . ?
 C26 B1 C55 C50 62.06(17) . . . . ?
 C26 B1 C55 C54 -116.87(15) . . . . ?
 C26 C21 C22 C23 3.0(2) . . . . ?
 C26 C25 C27 C28 11.40(19) . . . . ?
 C26 C25 C27 C32 -173.99(12) . . . . ?
 C27 C25 C26 B1 13.42(19) . . . . ?
 C27 C25 C26 C21 -160.37(12) . . . . ?
 C27 C28 C29 C30 -169.52(15) . . . . ?
 C27 C32 C33 C34 -178.01(12) . . . . ?
 C27 C32 C33 C39 1.08(19) . . . . ?
 C27 C32 C37 C36 178.32(12) . . . . ?
 C27 C32 C37 C38 -0.3(2) . . . . ?
 C28 N2 C31 C15 -169.59(12) . . . . ?
 C28 N2 C31 C30 4.06(15) . . . . ?
 C28 C27 C32 C33 -99.10(16) . . . . ?
 C28 C27 C32 C37 84.38(17) . . . . ?
 C28 C29 C30 C31 -0.16(15) . . . . ?
 C29 C30 C31 N2 -2.31(15) . . . . ?
 C29 C30 C31 C15 169.98(14) . . . . ?
 C31 N2 C28 C27 169.32(12) . . . . ?
 C31 N2 C28 C29 -4.15(15) . . . . ?
 C31 C15 C16 N1 -12.95(19) . . . . ?
 C31 C15 C16 C17 155.30(14) . . . . ?
 C32 C27 C28 N2 176.51(12) . . . . ?
 C32 C27 C28 C29 -12.3(2) . . . . ?
 C32 C33 C34 C35 -0.2(2) . . . . ?
 C33 C32 C37 C36 1.8(2) . . . . ?
 C33 C32 C37 C38 -176.80(14) . . . . ?
 C33 C34 C35 C36 1.3(2) . . . . ?
 C33 C34 C35 C40 -178.08(13) . . . . ?
 C34 C35 C36 C37 -0.9(2) . . . . ?
 C35 C36 C37 C32 -0.7(2) . . . . ?
 C35 C36 C37 C38 178.00(14) . . . . ?
 C37 C32 C33 C34 -1.43(19) . . . . ?
 C37 C32 C33 C39 177.66(13) . . . . ?
 C39 C33 C34 C35 -179.29(13) . . . . ?
 C40 C35 C36 C37 178.52(14) . . . . ?
 C41 C20 C21 C22 -7.52(19) . . . . ?
 C41 C20 C21 C26 -178.58(12) . . . . ?
 C41 C42 C43 C44 0.9(2) . . . . ?
 C42 C41 C46 C45 -0.4(2) . . . . ?
 C42 C41 C46 C47 178.71(13) . . . . ?
 C42 C43 C44 C45 -1.2(2) . . . . ?
 C42 C43 C44 C49 177.59(13) . . . . ?
 C43 C44 C45 C46 0.7(2) . . . . ?
 C44 C45 C46 C41 0.1(2) . . . . ?
 C44 C45 C46 C47 -179.05(14) . . . . ?
 C46 C41 C42 C43 0.0(2) . . . . ?
 C46 C41 C42 C48 177.86(13) . . . . ?
 C48 C42 C43 C44 -177.06(13) . . . . ?
 C49 C44 C45 C46 -178.08(14) . . . . ?
 C50 C51 C52 C53 -0.9(2) . . . . ?
 C51 C50 C55 B1 -179.03(13) . . . . ?
 C51 C50 C55 C54 0.0(2) . . . . ?
 C51 C52 C53 C54 0.6(3) . . . . ?
 C52 C53 C54 C55 0.0(3) . . . . ?
 C53 C54 C55 B1 178.69(14) . . . . ?
 C53 C54 C55 C50 -0.3(2) . . . . ?
 C55 B1 N2 C28 -86.90(15) . . . . ?
 C55 B1 N2 C31 82.87(15) . . . . ?
 C55 B1 C26 C21 -97.31(15) . . . . ?
 C55 B1 C26 C25 88.87(15) . . . . ?
 C55 C50 C51 C52 0.7(2) . . . . ?

_platon_squeeze_details            ?
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
 1 0.000 0.000 0.500 429 116 ' '

_platon_squeeze_void_probe_radius  1.20
_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  1.198
_oxdiff_exptl_absorpt_empirical_full_min  0.873
