data_exp_3517_sq
_audit_creation_date               2023-12-01
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C49 H39 B N2 O2'
_chemical_formula_sum              'C49 H39 B N2 O2'
_chemical_formula_weight           698.63
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C100 H100 N2 O1'
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'
 'O' 'O' 0.0492 0.0322 '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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     13.211(2)
_cell_length_b                     20.856(2)
_cell_length_c                     15.732(3)
_cell_angle_alpha                  90
_cell_angle_beta                   114.86(2)
_cell_angle_gamma                  90
_cell_volume                       3932.9(11)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      2627
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        71.3740
_cell_measurement_theta_min        3.7130
_shelx_estimated_absorpt_T_max     0.973
_shelx_estimated_absorpt_T_min     0.947
_exptl_absorpt_coefficient_mu      0.552
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.33807
_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_lustre       ?
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.180
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               1472
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1325
_diffrn_reflns_av_unetI/netI       0.1656
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -24
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              27391
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          66.597
_diffrn_reflns_theta_max           66.597
_diffrn_reflns_theta_min           3.688
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(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    -97.00 -70.00   1.00    6.00    --  -34.73 -57.00 120.00   27
  2  ω    -68.00 -18.00   1.00    6.00    --  -34.73 -57.00 120.00   50
  3  ω     24.00  78.00   1.00    6.00    --   34.73-125.00 -60.00   54
  4  ω     25.00  83.00   1.00    6.00    --   34.73-125.00  60.00   58
  5  ω     37.00  76.00   1.00    6.00    --   34.73-125.00-180.00   39
  6  ω     94.00 126.00   1.00   30.00    --  105.25 -30.00  30.00   32
  7  ω     49.00  87.00   1.00   30.00    --  105.25 -30.00  30.00   38
  8  ω     81.00 167.00   1.00   30.00    --  105.25  77.00  60.00   86
  9  ω    114.00 157.00   1.00   30.00    --  105.25  30.00 -60.00   43
 10  ω     89.00 172.00   1.00   30.00    --  105.25  77.00-180.00   83
 11  ω    -25.00  54.00   1.00    6.00    --   34.73 -38.00 -90.00   79
 12  ω    -21.00  13.00   1.00    6.00    --   34.73 -38.00  60.00   34
 13  ω     21.00 102.00   1.00    6.00    --   34.73  57.00-120.00   81
 14  ω     63.00  88.00   1.00    6.00    --   34.73-125.00-120.00   25
 15  ω    -32.00  -3.00   1.00    6.00    --   34.73 -57.00-180.00   29
 16  ω    -34.00  42.00   1.00    6.00    --   34.73 -38.00   0.00   76
 17  ω     16.00  52.00   1.00    6.00    --   34.73 -38.00  60.00   36
 18  ω     91.00 171.00   1.00   30.00    --  105.25  61.00 -30.00   80
 19  ω     55.00  82.00   1.00   30.00    --  105.25 -45.00-120.00   27
 20  ω     83.00 111.00   1.00   30.00    --  105.25 -61.00-120.00   28
 21  ω     59.00  85.00   1.00   30.00    --  105.25 178.00 150.00   26
 22  ω     98.00 123.00   1.00   30.00    --  105.25 -45.00-120.00   25
 23  ω     44.00 112.00   1.00   30.00    --  105.25-111.00 -60.00   68
 24  ω     42.00  68.00   1.00   30.00    --  105.25 -94.00-180.00   26
 25  ω     51.00 108.00   1.00   30.00    --  105.25 -94.00  90.00   57
 26  ω    138.00 164.00   1.00   30.00    --  105.25  30.00 -60.00   26
 27  ω     86.00 112.00   1.00   30.00    --  105.25  30.00 -60.00   26
 28  ω     37.00 112.00   1.00   30.00    --  105.25 -45.00 -30.00   75
 29  ω     82.00 107.00   1.00   30.00    --  105.25 -94.00-180.00   25
 30  ω     66.00 127.00   1.00   30.00    --  105.25 -30.00 120.00   61
 31  ω     39.00 132.00   1.00   30.00    --  105.25 -77.00 120.00   93
 32  ω    116.00 142.00   1.00   30.00    --  105.25 178.00 150.00   26
 33  ω     59.00 116.00   1.00   30.00    --  105.25-111.00  30.00   57
;
_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        0.1268274000
_diffrn_orient_matrix_UB_12        -0.0111867000
_diffrn_orient_matrix_UB_13        0.0492386000
_diffrn_orient_matrix_UB_21        0.0116821000
_diffrn_orient_matrix_UB_22        0.0576669000
_diffrn_orient_matrix_UB_23        0.0648108000
_diffrn_orient_matrix_UB_31        -0.0164618000
_diffrn_orient_matrix_UB_32        -0.0448271000
_diffrn_orient_matrix_UB_33        0.0710902000
_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                  3043
_reflns_number_total               6939
_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           0.253
_refine_diff_density_min           -0.313
_refine_diff_density_rms           0.061
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.778
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       498
_refine_ls_number_reflns           6939
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1272
_refine_ls_R_factor_gt             0.0543
_refine_ls_restrained_S_all        0.778
_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)+(0.0440P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1082
_refine_ls_wR_factor_ref           0.1332
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C22(H22), C23(H23), C27(H27), C28(H28), C33(H33),
  C35(H35), C41(H41), C43(H43)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38B,H38A,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens     mixed
_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
 O1 O 0.7134(2) 0.61960(12) 0.88159(18) 0.0336(6) Uani 1 1 d . . . . .
 H1 H 0.753468 0.606640 0.936036 0.050 Uiso 1 1 calc GR . . . .
 N1 N 0.6424(2) 0.50804(14) 0.8347(2) 0.0255(7) Uani 1 1 d . . . . .
 C1 C 0.4624(3) 0.66186(17) 0.9128(3) 0.0303(9) Uani 1 1 d . . . . .
 H1A H 0.531774 0.649314 0.913152 0.036 Uiso 1 1 calc R . . . .
 B1 B 0.6978(4) 0.5688(2) 0.8163(3) 0.0274(9) Uani 1 1 d . . . . .
 O2 O 0.7953(2) 0.55259(12) 0.80455(18) 0.0292(6) Uani 1 1 d . . . . .
 N2 N 0.6019(2) 0.58736(14) 0.7213(2) 0.0243(7) Uani 1 1 d . . . . .
 C2 C 0.4598(4) 0.70949(18) 0.9710(3) 0.0360(10) Uani 1 1 d . . . . .
 H2 H 0.526934 0.730125 1.011428 0.043 Uiso 1 1 calc R . . . .
 C3 C 0.3560(4) 0.72847(18) 0.9713(3) 0.0372(10) Uani 1 1 d . . . . .
 H3 H 0.355077 0.761665 1.012333 0.045 Uiso 1 1 calc R . . . .
 C4 C 0.2595(3) 0.70026(19) 0.9147(3) 0.0375(10) Uani 1 1 d . . . . .
 H4 H 0.191544 0.714131 0.915669 0.045 Uiso 1 1 calc R . . . .
 C5 C 0.2583(3) 0.64939(18) 0.8528(3) 0.0313(9) Uani 1 1 d . . . . .
 C6 C 0.3617(3) 0.63038(17) 0.8508(3) 0.0266(8) Uani 1 1 d . . . . .
 C7 C 0.3620(3) 0.58132(17) 0.7895(3) 0.0273(8) Uani 1 1 d . . . . .
 C8 C 0.2612(3) 0.55090(18) 0.7311(3) 0.0285(8) Uani 1 1 d . . . . .
 C9 C 0.2565(3) 0.50029(18) 0.6687(3) 0.0331(9) Uani 1 1 d . . . . .
 H9 H 0.323205 0.487681 0.664326 0.040 Uiso 1 1 calc R . . . .
 C10 C 0.1605(3) 0.46958(19) 0.6156(3) 0.0393(11) Uani 1 1 d . . . . .
 H10 H 0.161210 0.435088 0.576435 0.047 Uiso 1 1 calc R . . . .
 C11 C 0.0574(4) 0.4889(2) 0.6182(3) 0.0487(12) Uani 1 1 d . . . . .
 H11 H -0.010290 0.467576 0.580691 0.058 Uiso 1 1 calc R . . . .
 C12 C 0.0580(3) 0.5381(2) 0.6749(3) 0.0445(11) Uani 1 1 d . . . . .
 H12 H -0.010526 0.551586 0.675152 0.053 Uiso 1 1 calc R . . . .
 C13 C 0.1578(3) 0.56993(19) 0.7340(3) 0.0370(10) Uani 1 1 d . . . . .
 C14 C 0.1589(3) 0.61945(18) 0.7938(3) 0.0355(10) Uani 1 1 d . . . . .
 H14 H 0.090637 0.633119 0.794517 0.043 Uiso 1 1 calc R . . . .
 C15 C 0.5412(3) 0.51479(16) 0.8373(3) 0.0235(8) Uani 1 1 d . . . . .
 C16 C 0.5247(3) 0.45948(18) 0.8857(3) 0.0293(9) Uani 1 1 d . . . . .
 H16 H 0.463355 0.452383 0.901091 0.035 Uiso 1 1 calc R . . . .
 C17 C 0.6129(3) 0.41963(18) 0.9052(3) 0.0305(9) Uani 1 1 d . . . . .
 H17 H 0.624728 0.380165 0.938119 0.037 Uiso 1 1 calc R . . . .
 C18 C 0.6863(3) 0.44722(17) 0.8674(3) 0.0281(8) Uani 1 1 d . . . . .
 C19 C 0.7625(3) 0.41768(17) 0.8420(3) 0.0270(8) Uani 1 1 d . . . . .
 C20 C 0.7868(3) 0.44227(17) 0.7639(3) 0.0272(8) Uani 1 1 d . . . . .
 C21 C 0.8010(3) 0.39855(18) 0.7010(3) 0.0326(9) Uani 1 1 d . . . . .
 H21 H 0.817(3) 0.3553(18) 0.716(2) 0.028(10) Uiso 1 1 d . . . . .
 C22 C 0.7916(3) 0.41908(18) 0.6143(3) 0.0329(9) Uani 1 1 d . . . . .
 H22 H 0.806096 0.390005 0.574259 0.039 Uiso 1 1 calc R . . . .
 C23 C 0.7611(3) 0.48207(17) 0.5854(3) 0.0291(9) Uani 1 1 d . . . . .
 H23 H 0.750661 0.494857 0.524265 0.035 Uiso 1 1 calc R . . . .
 C24 C 0.7458(3) 0.52656(17) 0.6451(3) 0.0274(8) Uani 1 1 d . . . . .
 C25 C 0.6808(3) 0.58571(17) 0.6065(3) 0.0258(8) Uani 1 1 d . . . . .
 C26 C 0.6043(3) 0.60804(17) 0.6378(3) 0.0248(8) Uani 1 1 d . . . . .
 C27 C 0.4996(3) 0.64016(17) 0.5867(3) 0.0275(8) Uani 1 1 d . . . . .
 H27 H 0.479710 0.663321 0.529936 0.033 Uiso 1 1 calc R . . . .
 C28 C 0.4340(3) 0.63180(16) 0.6333(3) 0.0265(8) Uani 1 1 d . . . . .
 H28 H 0.359494 0.646579 0.613664 0.032 Uiso 1 1 calc R . . . .
 C29 C 0.4982(3) 0.59623(16) 0.7184(3) 0.0234(8) Uani 1 1 d . . . . .
 C30 C 0.4688(3) 0.56485(17) 0.7841(3) 0.0260(8) Uani 1 1 d . . . . .
 C31 C 0.8115(3) 0.35347(17) 0.8855(3) 0.0290(8) Uani 1 1 d . . . . .
 C32 C 0.7592(3) 0.29534(18) 0.8447(3) 0.0323(9) Uani 1 1 d . . . . .
 C33 C 0.8126(3) 0.23844(18) 0.8841(3) 0.0387(11) Uani 1 1 d . . . . .
 H33 H 0.779015 0.199161 0.855496 0.046 Uiso 1 1 calc R . . . .
 C34 C 0.9124(3) 0.23631(19) 0.9632(3) 0.0401(11) Uani 1 1 d . . . . .
 C35 C 0.9630(3) 0.2953(2) 1.0041(3) 0.0400(11) Uani 1 1 d . . . . .
 H35 H 1.031523 0.294928 1.058580 0.048 Uiso 1 1 calc R . . . .
 C36 C 0.9137(3) 0.35373(19) 0.9656(3) 0.0334(9) Uani 1 1 d . . . . .
 C37 C 0.9678(3) 0.4161(2) 1.0102(3) 0.0475(11) Uani 1 1 d . . . . .
 H37A H 0.981344 0.442204 0.964246 0.071 Uiso 1 1 calc GR . . . .
 H37B H 1.038820 0.407272 1.063821 0.071 Uiso 1 1 calc GR . . . .
 H37C H 0.918312 0.439372 1.031590 0.071 Uiso 1 1 calc GR . . . .
 C38 C 0.9666(4) 0.1729(2) 1.0051(4) 0.0582(15) Uani 1 1 d . . . . .
 H38B H 0.913963 0.137876 0.975810 0.087 Uiso 1 1 calc GR . . . .
 H38A H 0.987299 0.173119 1.072714 0.087 Uiso 1 1 calc GR . . . .
 H38C H 1.033565 0.166756 0.993999 0.087 Uiso 1 1 calc GR . . . .
 C39 C 0.6481(3) 0.2932(2) 0.7623(3) 0.0418(10) Uani 1 1 d . . . . .
 H39A H 0.590271 0.282458 0.783563 0.063 Uiso 1 1 calc GR . . . .
 H39B H 0.649376 0.260634 0.717926 0.063 Uiso 1 1 calc GR . . . .
 H39C H 0.631857 0.335222 0.731531 0.063 Uiso 1 1 calc GR . . . .
 C40 C 0.7578(3) 0.66970(18) 0.5384(3) 0.0289(9) Uani 1 1 d . . . . .
 C41 C 0.7550(3) 0.70546(18) 0.4623(3) 0.0355(10) Uani 1 1 d . . . . .
 H41 H 0.803067 0.741443 0.473808 0.043 Uiso 1 1 calc R . . . .
 C42 C 0.6854(4) 0.69037(18) 0.3720(3) 0.0375(10) Uani 1 1 d . . . . .
 C43 C 0.6114(3) 0.63873(17) 0.3560(3) 0.0292(8) Uani 1 1 d . . . . .
 H43 H 0.563116 0.627475 0.293429 0.035 Uiso 1 1 calc R . . . .
 C44 C 0.6072(3) 0.60338(17) 0.4303(3) 0.0266(8) Uani 1 1 d . . . . .
 C45 C 0.6822(3) 0.61845(16) 0.5220(3) 0.0235(8) Uani 1 1 d . . . . .
 C46 C 0.8391(3) 0.68712(18) 0.6383(3) 0.0371(10) Uani 1 1 d . . . . .
 H46A H 0.800366 0.712890 0.667544 0.056 Uiso 1 1 calc GR . . . .
 H46B H 0.901414 0.711828 0.636746 0.056 Uiso 1 1 calc GR . . . .
 H46C H 0.867671 0.647819 0.674691 0.056 Uiso 1 1 calc GR . . . .
 C47 C 0.5190(3) 0.55124(16) 0.4077(3) 0.0268(8) Uani 1 1 d . . . . .
 H47A H 0.553048 0.512469 0.443498 0.040 Uiso 1 1 calc GR . . . .
 H47B H 0.487643 0.541567 0.340554 0.040 Uiso 1 1 calc GR . . . .
 H47C H 0.459433 0.566135 0.424538 0.040 Uiso 1 1 calc GR . . . .
 C48 C 0.6849(4) 0.7277(2) 0.2889(3) 0.0459(12) Uani 1 1 d . . . . .
 H48A H 0.636998 0.705828 0.230652 0.069 Uiso 1 1 calc GR . . . .
 H48B H 0.761036 0.730347 0.293409 0.069 Uiso 1 1 calc GR . . . .
 H48C H 0.656244 0.771042 0.289005 0.069 Uiso 1 1 calc GR . . . .
 C49 C 0.7755(3) 0.50688(17) 0.7373(3) 0.0272(8) 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
 O1 H1 0.8400 . ?
 O1 B1 1.429(5) . ?
 N1 B1 1.551(5) . ?
 N1 C15 1.362(4) . ?
 N1 C18 1.400(5) . ?
 C1 H1A 0.9500 . ?
 C1 C2 1.362(5) . ?
 C1 C6 1.435(5) . ?
 B1 O2 1.416(5) . ?
 B1 N2 1.548(5) . ?
 O2 C49 1.366(4) . ?
 N2 C26 1.395(4) . ?
 N2 C29 1.363(4) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.429(5) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.345(6) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.436(5) . ?
 C5 C6 1.435(5) . ?
 C5 C14 1.397(6) . ?
 C6 C7 1.407(5) . ?
 C7 C8 1.411(5) . ?
 C7 C30 1.488(5) . ?
 C8 C9 1.425(5) . ?
 C8 C13 1.441(5) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.351(5) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.438(5) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.357(6) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.419(6) . ?
 C13 C14 1.394(5) . ?
 C14 H14 0.9500 . ?
 C15 C16 1.448(5) . ?
 C15 C30 1.426(5) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.357(5) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.453(5) . ?
 C18 C19 1.374(5) . ?
 C19 C20 1.486(5) . ?
 C19 C31 1.519(5) . ?
 C20 C21 1.415(5) . ?
 C20 C49 1.400(5) . ?
 C21 H21 0.93(4) . ?
 C21 C22 1.384(5) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.393(5) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.395(5) . ?
 C24 C25 1.480(5) . ?
 C24 C49 1.395(5) . ?
 C25 C26 1.378(5) . ?
 C25 C45 1.503(5) . ?
 C26 C27 1.439(5) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.362(5) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.452(5) . ?
 C29 C30 1.408(5) . ?
 C31 C32 1.410(5) . ?
 C31 C36 1.407(5) . ?
 C32 C33 1.387(5) . ?
 C32 C39 1.495(5) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.381(6) . ?
 C34 C35 1.418(6) . ?
 C34 C38 1.516(5) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.395(5) . ?
 C36 C37 1.508(5) . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C40 C41 1.397(5) . ?
 C40 C45 1.411(5) . ?
 C40 C46 1.529(5) . ?
 C41 H41 0.9500 . ?
 C41 C42 1.366(6) . ?
 C42 C43 1.404(5) . ?
 C42 C48 1.519(5) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.403(5) . ?
 C44 C45 1.400(5) . ?
 C44 C47 1.523(4) . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 B1 O1 H1 109.5 . . ?
 C15 N1 B1 117.9(3) . . ?
 C15 N1 C18 110.1(3) . . ?
 C18 N1 B1 130.8(3) . . ?
 C2 C1 H1A 119.6 . . ?
 C2 C1 C6 120.8(4) . . ?
 C6 C1 H1A 119.6 . . ?
 O1 B1 N1 114.1(3) . . ?
 O1 B1 N2 108.7(3) . . ?
 O2 B1 O1 113.9(3) . . ?
 O2 B1 N1 110.9(3) . . ?
 O2 B1 N2 110.7(3) . . ?
 N2 B1 N1 97.2(3) . . ?
 C49 O2 B1 112.3(3) . . ?
 C26 N2 B1 130.7(3) . . ?
 C29 N2 B1 118.0(3) . . ?
 C29 N2 C26 110.3(3) . . ?
 C1 C2 H2 120.0 . . ?
 C1 C2 C3 120.0(4) . . ?
 C3 C2 H2 120.0 . . ?
 C2 C3 H3 119.3 . . ?
 C4 C3 C2 121.3(4) . . ?
 C4 C3 H3 119.3 . . ?
 C3 C4 H4 119.7 . . ?
 C3 C4 C5 120.7(4) . . ?
 C5 C4 H4 119.7 . . ?
 C6 C5 C4 118.7(4) . . ?
 C14 C5 C4 121.3(4) . . ?
 C14 C5 C6 120.0(3) . . ?
 C1 C6 C5 118.5(3) . . ?
 C7 C6 C1 121.9(3) . . ?
 C7 C6 C5 119.5(4) . . ?
 C6 C7 C8 120.0(3) . . ?
 C6 C7 C30 118.9(3) . . ?
 C8 C7 C30 121.1(3) . . ?
 C7 C8 C9 122.5(3) . . ?
 C7 C8 C13 120.2(3) . . ?
 C9 C8 C13 117.2(4) . . ?
 C8 C9 H9 118.8 . . ?
 C10 C9 C8 122.4(3) . . ?
 C10 C9 H9 118.8 . . ?
 C9 C10 H10 119.9 . . ?
 C9 C10 C11 120.2(4) . . ?
 C11 C10 H10 119.9 . . ?
 C10 C11 H11 120.4 . . ?
 C12 C11 C10 119.1(4) . . ?
 C12 C11 H11 120.4 . . ?
 C11 C12 H12 119.0 . . ?
 C11 C12 C13 122.1(4) . . ?
 C13 C12 H12 119.0 . . ?
 C12 C13 C8 118.9(4) . . ?
 C14 C13 C8 119.0(4) . . ?
 C14 C13 C12 122.1(4) . . ?
 C5 C14 H14 119.4 . . ?
 C13 C14 C5 121.3(4) . . ?
 C13 C14 H14 119.4 . . ?
 N1 C15 C16 107.4(3) . . ?
 N1 C15 C30 118.9(3) . . ?
 C30 C15 C16 132.8(3) . . ?
 C15 C16 H16 126.2 . . ?
 C17 C16 C15 107.6(3) . . ?
 C17 C16 H16 126.2 . . ?
 C16 C17 H17 125.6 . . ?
 C16 C17 C18 108.8(3) . . ?
 C18 C17 H17 125.6 . . ?
 N1 C18 C17 105.3(3) . . ?
 C19 C18 N1 122.8(3) . . ?
 C19 C18 C17 129.6(4) . . ?
 C18 C19 C20 121.6(3) . . ?
 C18 C19 C31 119.4(3) . . ?
 C20 C19 C31 118.5(3) . . ?
 C21 C20 C19 119.6(3) . . ?
 C49 C20 C19 123.1(3) . . ?
 C49 C20 C21 116.1(3) . . ?
 C20 C21 H21 122(2) . . ?
 C22 C21 C20 120.4(4) . . ?
 C22 C21 H21 118(2) . . ?
 C21 C22 H22 119.8 . . ?
 C21 C22 C23 120.5(3) . . ?
 C23 C22 H22 119.8 . . ?
 C22 C23 H23 119.6 . . ?
 C22 C23 C24 120.7(3) . . ?
 C24 C23 H23 119.6 . . ?
 C23 C24 C25 120.1(3) . . ?
 C23 C24 C49 116.6(3) . . ?
 C49 C24 C25 122.2(3) . . ?
 C24 C25 C45 121.4(3) . . ?
 C26 C25 C24 121.5(3) . . ?
 C26 C25 C45 116.6(3) . . ?
 N2 C26 C27 105.8(3) . . ?
 C25 C26 N2 122.8(3) . . ?
 C25 C26 C27 129.3(3) . . ?
 C26 C27 H27 125.7 . . ?
 C28 C27 C26 108.6(3) . . ?
 C28 C27 H27 125.7 . . ?
 C27 C28 H28 126.2 . . ?
 C27 C28 C29 107.7(3) . . ?
 C29 C28 H28 126.2 . . ?
 N2 C29 C28 106.8(3) . . ?
 N2 C29 C30 119.8(3) . . ?
 C30 C29 C28 132.7(3) . . ?
 C15 C30 C7 123.6(3) . . ?
 C29 C30 C7 119.7(3) . . ?
 C29 C30 C15 116.5(3) . . ?
 C32 C31 C19 121.2(4) . . ?
 C36 C31 C19 117.8(3) . . ?
 C36 C31 C32 120.9(4) . . ?
 C31 C32 C39 122.3(4) . . ?
 C33 C32 C31 118.2(4) . . ?
 C33 C32 C39 119.5(4) . . ?
 C32 C33 H33 118.5 . . ?
 C34 C33 C32 122.9(4) . . ?
 C34 C33 H33 118.5 . . ?
 C33 C34 C35 118.0(4) . . ?
 C33 C34 C38 121.1(4) . . ?
 C35 C34 C38 120.8(4) . . ?
 C34 C35 H35 119.5 . . ?
 C36 C35 C34 121.1(4) . . ?
 C36 C35 H35 119.5 . . ?
 C31 C36 C37 120.6(4) . . ?
 C35 C36 C31 118.8(4) . . ?
 C35 C36 C37 120.6(4) . . ?
 C36 C37 H37A 109.5 . . ?
 C36 C37 H37B 109.5 . . ?
 C36 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C34 C38 H38B 109.5 . . ?
 C34 C38 H38A 109.5 . . ?
 C34 C38 H38C 109.5 . . ?
 H38B C38 H38A 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 C32 C39 H39A 109.5 . . ?
 C32 C39 H39B 109.5 . . ?
 C32 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C41 C40 C45 119.1(4) . . ?
 C41 C40 C46 120.5(3) . . ?
 C45 C40 C46 120.3(3) . . ?
 C40 C41 H41 118.9 . . ?
 C42 C41 C40 122.1(4) . . ?
 C42 C41 H41 118.9 . . ?
 C41 C42 C43 118.5(4) . . ?
 C41 C42 C48 122.3(4) . . ?
 C43 C42 C48 119.2(4) . . ?
 C42 C43 H43 119.3 . . ?
 C44 C43 C42 121.5(4) . . ?
 C44 C43 H43 119.3 . . ?
 C43 C44 C47 118.4(3) . . ?
 C45 C44 C43 118.8(3) . . ?
 C45 C44 C47 122.8(3) . . ?
 C40 C45 C25 117.0(3) . . ?
 C44 C45 C25 122.9(3) . . ?
 C44 C45 C40 119.9(3) . . ?
 C40 C46 H46A 109.5 . . ?
 C40 C46 H46B 109.5 . . ?
 C40 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 C44 C47 H47A 109.5 . . ?
 C44 C47 H47B 109.5 . . ?
 C44 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C42 C48 H48A 109.5 . . ?
 C42 C48 H48B 109.5 . . ?
 C42 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 O2 C49 C20 118.6(3) . . ?
 O2 C49 C24 118.6(3) . . ?
 C24 C49 C20 122.8(3) . . ?

_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 -0.144 0.624 0.160 159 38 ' '
 2 0.144 0.124 0.340 161 38 ' '
 3 -0.144 0.876 0.660 159 38 ' '
 4 0.144 0.376 0.840 161 38 ' '

_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  2.043
_oxdiff_exptl_absorpt_empirical_full_min  0.420
