data_s
_audit_creation_date               2024-07-21
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_formula_moiety           '2(C34 H25 B N3 O)'
_chemical_formula_sum              'C68 H50 B2 N6 O2'
_chemical_formula_weight           1004.842
_chemical_absolute_configuration   unk
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
 0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
 0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
 32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system        'triclinic'
_space_group_IT_number             1
_space_group_name_H-M_alt          'P 1'
_space_group_name_Hall             ' P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z

_symmetry_Int_Tables_number        1
_cell_length_a                     9.7361(13)
_cell_length_b                     10.7220(15)
_cell_length_c                     13.5115(18)
_cell_angle_alpha                  92.461(6)
_cell_angle_beta                   93.848(5)
_cell_angle_gamma                  105.447(6)
_cell_volume                       1353.7(3)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      9918
_cell_measurement_temperature      153.00
_cell_measurement_theta_max        74.383
_cell_measurement_theta_min        3.285
_exptl_absorpt_coefficient_mu      0.582
_exptl_absorpt_correction_T_max    0.7538
_exptl_absorpt_correction_T_min    0.6117
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0884 after correction.
The Ratio of minimum to maximum transmission is 0.8115.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.233
_exptl_crystal_description         block
_exptl_crystal_F_000               527.625
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.4
_exptl_crystal_size_min            0.3
_diffrn_reflns_av_R_equivalents    0.0539
_diffrn_reflns_av_unetI/netI       0.0454
_diffrn_reflns_Laue_measured_fraction_full  0.9939
_diffrn_reflns_Laue_measured_fraction_max  0.9906
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              39542
_diffrn_reflns_point_group_measured_fraction_full  0.9663
_diffrn_reflns_point_group_measured_fraction_max  0.9405
_diffrn_reflns_theta_full          67.6786
_diffrn_reflns_theta_max           74.51
_diffrn_reflns_theta_min           3.28
_diffrn_ambient_temperature        153.00
_diffrn_measured_fraction_theta_full  0.9939
_diffrn_measured_fraction_theta_max  0.9906
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54178
_reflns_Friedel_coverage           0.890
_reflns_limit_h_max                12
_reflns_limit_h_min                -12
_reflns_limit_k_max                13
_reflns_limit_k_min                -13
_reflns_limit_l_max                16
_reflns_limit_l_min                -16
_reflns_number_gt                  9049
_reflns_number_total               10415
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement   
 'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.8084
_refine_diff_density_min           -0.2133
_refine_diff_density_rms           0.0504
_refine_ls_abs_structure_details  
 'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack     0.17(11)
_refine_ls_d_res_high              0.8000
_refine_ls_d_res_low               13.4541
_refine_ls_goodness_of_fit_ref     1.0516
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_constraints      92
_refine_ls_number_parameters       707
_refine_ls_number_reflns           10415
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0782
_refine_ls_R_factor_gt             0.0701
_refine_ls_restrained_S_all        1.0516
_refine_ls_shift/su_max            0.0098
_refine_ls_shift/su_mean           0.0007
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1369P)²+0.3127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1960
_refine_ls_wR_factor_ref           0.2099
_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:
 C4(H4), C16(H16), C20(H20), C22(H22), C24(H24), C34(H34), C38(H38), C42(H42),
 C46(H46), C52(H52), C60(H60), C62(H62), C66(H66), C68(H68), C35(H35), C37(H37),
  C19(H19), C5(H5), C41(H41), C21(H21), C43(H43), C11(H11), C47(H47), C3(H3),
 C49(H49), C25(H25), C51(H51), C13(H13), C55(H55), C7(H7), C57(H57), C29(H29),
 C59(H59), C15(H15), C31(H31), C65(H65), C33(H33), C67(H67)
2.b Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C53(H53a,H53b,H53c), C63(H63a,H63b,H63c), C2(H2a,H2b,H2c)
;
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_refinement_flags_posn
 O1 O 0.6940(3) 0.5742(2) 0.50082(19) 0.0625(6) Uani 1.000000 .
 N N 0.6002(3) 0.3826(3) 0.4120(2) 0.0501(6) Uani 1.000000 .
 N1 N 0.5936(3) 0.0830(3) 0.16946(18) 0.0513(6) Uani 1.000000 .
 N2 N 0.7612(3) 0.0471(3) 0.2912(2) 0.0564(7) Uani 1.000000 .
 C1 C 0.9341(3) 0.2033(3) 0.0818(2) 0.0482(7) Uani 1.000000 .
 C2 C 0.5012(5) 0.2147(5) 0.0554(3) 0.0793(11) Uani 1.000000 .
 C3 C 1.1541(4) 0.1490(5) -0.1255(3) 0.0740(11) Uani 1.000000 .
 C6 C 0.8531(3) 0.1901(3) 0.1456(2) 0.0475(6) Uani 1.000000 .
 C7 C 0.2209(5) -0.0194(5) 0.3346(4) 0.0820(14) Uani 1.000000 .
 C9 C 1.0307(3) 0.2273(4) 0.0042(2) 0.0535(7) Uani 1.000000 .
 C10 C 0.7301(3) 0.2825(3) 0.3012(2) 0.0446(6) Uani 1.000000 .
 C11 C 0.3409(5) -0.0316(4) 0.3905(4) 0.0781(12) Uani 1.000000 .
 C15 C 1.1772(7) 0.3761(5) -0.0989(5) 0.111(2) Uani 1.000000 .
 C16 C 0.8707(5) -0.0356(6) 0.4242(3) 0.0840(14) Uani 1.000000 .
 C17 C 0.5594(4) -0.0488(3) 0.1977(3) 0.0631(10) Uani 1.000000 .
 C21 C 1.0649(4) 0.1254(4) -0.0489(3) 0.0693(10) Uani 1.000000 .
 C25 C 0.7630(6) -0.1543(6) 0.4085(4) 0.0939(16) Uani 1.000000 .
 C27 C 0.4943(4) 0.0921(4) 0.0997(2) 0.0615(9) Uani 1.000000 .
 C29 C 0.6609(6) -0.1687(4) 0.3332(3) 0.0775(13) Uani 1.000000 .
 C30 C 0.7111(4) 0.4888(3) 0.4398(2) 0.0505(7) Uani 1.000000 .
 C31 C 1.0905(5) 0.3518(5) -0.0197(4) 0.0908(15) Uani 1.000000 .
 C35 C 1.0971(4) 0.6003(4) 0.3986(3) 0.0628(9) Uani 1.000000 .
 C41 C 1.1109(4) 0.4986(4) 0.3355(3) 0.0669(10) Uani 1.000000 .
 C44 C 0.8552(3) 0.3903(3) 0.3318(2) 0.0467(6) Uani 1.000000 .
 C45 C 0.4314(4) -0.1150(4) 0.1417(3) 0.0718(11) Uani 1.000000 .
 C47 C 0.4653(4) 0.0666(4) 0.3910(3) 0.0642(9) Uani 1.000000 .
 C48 C 0.6097(3) 0.2821(3) 0.3456(2) 0.0459(6) Uani 1.000000 .
 C49 C 1.2074(5) 0.2781(5) -0.1509(3) 0.0815(12) Uani 1.000000 .
 C51 C 0.3503(4) 0.1901(4) 0.2866(3) 0.0662(10) Uani 1.000000 .
 C52 C 0.9643(4) 0.5962(3) 0.4296(3) 0.0549(7) Uani 1.000000 .
 C55 C 0.3937(4) -0.0312(4) 0.0818(3) 0.0673(11) Uani 1.000000 .
 C58 C 0.8448(3) 0.4929(3) 0.3984(2) 0.0479(6) Uani 1.000000 .
 C59 C 0.2212(4) 0.0891(5) 0.2832(3) 0.0825(14) Uani 1.000000 .
 C60 C 0.8683(4) 0.0630(5) 0.3672(3) 0.0698(10) Uani 1.000000 .
 C61 C 0.6589(4) -0.0629(4) 0.2728(3) 0.0623(9) Uani 1.000000 .
 C63 C 0.3565(5) -0.2583(5) 0.1498(4) 0.0894(14) Uani 1.000000 .
 C64 C 0.4708(3) 0.1760(3) 0.3389(2) 0.0520(7) Uani 1.000000 .
 C66 C 0.9938(4) 0.3994(4) 0.3022(3) 0.0592(9) Uani 1.000000 .
 B1 B 0.7373(3) 0.1613(3) 0.2252(2) 0.0412(7) Uani 1.000000 .


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 C30 1.257(4) . ?
 N C30 1.363(4) . ?
 N C48 1.398(4) . ?
 N1 C17 1.437(5) . ?
 N1 C27 1.330(5) . ?
 N1 B1 1.551(4) . ?
 N2 C60 1.385(5) . ?
 N2 C61 1.326(5) . ?
 N2 B1 1.602(5) . ?
 C1 C6 1.195(4) . ?
 C1 C9 1.441(4) . ?
 C3 C49 1.409(7) . ?
 C6 B1 1.590(4) . ?
 C7 C59 1.379(8) . ?
 C9 C21 1.406(5) . ?
 C9 C31 1.369(6) . ?
 C10 C44 1.460(4) . ?
 C10 C48 1.353(4) . ?
 C10 B1 1.640(4) . ?
 C11 C7 1.387(7) . ?
 C11 C47 1.377(5) . ?
 C15 C31 1.397(7) . ?
 C16 C25 1.415(8) . ?
 C16 C60 1.339(6) . ?
 C17 C45 1.410(5) . ?
 C17 C61 1.397(6) . ?
 C21 C3 1.384(5) . ?
 C25 C29 1.347(8) . ?
 C27 C2 1.455(6) . ?
 C27 C55 1.420(6) . ?
 C29 C61 1.430(6) . ?
 C30 C58 1.442(4) . ?
 C35 C41 1.396(5) . ?
 C44 C58 1.420(4) . ?
 C44 C66 1.413(4) . ?
 C45 C55 1.340(7) . ?
 C45 C63 1.527(6) . ?
 C48 C64 1.512(4) . ?
 C49 C15 1.347(7) . ?
 C51 C59 1.420(6) . ?
 C52 C35 1.375(5) . ?
 C52 C58 1.402(4) . ?
 C64 C47 1.384(6) . ?
 C64 C51 1.375(5) . ?
 C66 C41 1.370(5) . ?

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
 C48 N C30 123.7(3) . . ?
 C27 N1 C17 107.8(3) . . ?
 C27 N1 B1 142.3(3) . . ?
 B1 N1 C17 109.7(3) . . ?
 C61 N2 C60 122.3(3) . . ?
 C61 N2 B1 113.2(3) . . ?
 B1 N2 C60 124.2(3) . . ?
 C9 C1 C6 176.4(4) . . ?
 C49 C3 C21 118.2(4) . . ?
 B1 C6 C1 175.0(3) . . ?
 C59 C7 C11 122.3(4) . . ?
 C21 C9 C1 121.7(3) . . ?
 C31 C9 C1 119.8(3) . . ?
 C31 C9 C21 118.5(3) . . ?
 C48 C10 C44 116.0(2) . . ?
 B1 C10 C44 122.5(2) . . ?
 B1 C10 C48 121.2(2) . . ?
 C7 C11 C47 118.1(4) . . ?
 C31 C15 C49 120.8(5) . . ?
 C25 C16 C60 120.3(4) . . ?
 C45 C17 N1 106.6(4) . . ?
 C61 C17 N1 110.1(3) . . ?
 C61 C17 C45 143.2(4) . . ?
 C3 C21 C9 121.3(4) . . ?
 C29 C25 C16 119.3(4) . . ?
 C2 C27 N1 120.6(3) . . ?
 C2 C27 C55 130.8(4) . . ?
 C55 C27 N1 108.6(4) . . ?
 C61 C29 C25 120.0(5) . . ?
 N C30 O1 119.7(3) . . ?
 C58 C30 O1 123.9(3) . . ?
 C58 C30 N 116.4(3) . . ?
 C15 C31 C9 120.5(4) . . ?
 C41 C35 C52 118.5(3) . . ?
 C35 C41 C66 120.7(3) . . ?
 C58 C44 C10 120.8(3) . . ?
 C66 C44 C10 124.1(3) . . ?
 C66 C44 C58 115.1(3) . . ?
 C55 C45 C17 107.9(4) . . ?
 C63 C45 C17 123.6(5) . . ?
 C63 C45 C55 128.5(4) . . ?
 C11 C47 C64 121.3(4) . . ?
 C10 C48 N 122.9(3) . . ?
 C64 C48 N 109.1(2) . . ?
 C64 C48 C10 127.9(3) . . ?
 C15 C49 C3 120.6(4) . . ?
 C59 C51 C64 119.4(4) . . ?
 C35 C52 C58 121.1(3) . . ?
 C27 C55 C45 109.1(3) . . ?
 C44 C58 C30 120.0(3) . . ?
 C52 C58 C30 118.4(3) . . ?
 C52 C58 C44 121.5(3) . . ?
 C7 C59 C51 118.3(4) . . ?
 C16 C60 N2 119.5(4) . . ?
 C17 C61 N2 110.2(3) . . ?
 C29 C61 N2 118.5(4) . . ?
 C29 C61 C17 131.1(4) . . ?
 C47 C64 C48 118.5(3) . . ?
 C51 C64 C47 120.4(3) . . ?
 C51 C64 C48 121.0(3) . . ?
 C41 C66 C44 123.1(3) . . ?
 N1 B1 N2 96.5(2) . . ?
 C6 B1 N1 107.3(2) . . ?
 C6 B1 N2 109.4(2) . . ?
 C10 B1 N1 116.3(2) . . ?
 C10 B1 N2 107.8(2) . . ?
 C10 B1 C6 117.5(2) . . ?

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
 O1 C30 N C48 -179.2(3) . . . . ?
 O1 C30 C58 C44 178.4(3) . . . . ?
 O1 C30 C58 C52 1.7(4) . . . . ?
 N C30 C58 C44 0.6(4) . . . . ?
 N C30 C58 C52 -176.1(3) . . . . ?
 N C48 C10 C44 4.3(4) . . . . ?
 N C48 C10 B1 179.0(3) . . . . ?
 N C48 C64 C47 -101.4(3) . . . . ?
 N C48 C64 C51 75.3(3) . . . . ?
 N1 C17 C45 C55 1.9(3) . . . . ?
 N1 C17 C45 C63 -179.4(3) . . . . ?
 N1 C17 C61 C29 171.1(3) . . . . ?
 N1 C27 C55 C45 0.7(3) . . . . ?
 N1 B1 C10 C44 -158.2(3) . . . . ?
 N1 B1 C10 C48 27.5(3) . . . . ?
 N2 C60 C16 C25 -1.4(4) . . . . ?
 N2 C61 C17 N1 -4.3(3) . . . . ?
 N2 C61 C17 C45 -179.5(3) . . . . ?
 N2 C61 C29 C25 1.7(4) . . . . ?
 N2 B1 N1 C17 -3.8(2) . . . . ?
 N2 B1 N1 C27 -177.9(3) . . . . ?
 N2 B1 C10 C44 94.8(3) . . . . ?
 N2 B1 C10 C48 -79.5(3) . . . . ?
 C1 C9 C21 C3 177.9(4) . . . . ?
 C1 C9 C31 C15 -176.0(5) . . . . ?
 C3 C49 C15 C31 -1.1(6) . . . . ?
 C6 B1 C10 C44 -29.2(3) . . . . ?
 C6 B1 C10 C48 156.5(3) . . . . ?
 C9 C21 C3 C49 -1.6(5) . . . . ?
 C9 C31 C15 C49 -2.2(6) . . . . ?
 C10 C44 C58 C30 2.5(4) . . . . ?
 C10 C44 C58 C52 179.1(3) . . . . ?
 C10 C44 C66 C41 -176.9(4) . . . . ?
 C10 C48 C64 C47 75.0(4) . . . . ?
 C10 C48 C64 C51 -108.3(4) . . . . ?
 C11 C7 C59 C51 1.3(5) . . . . ?
 C16 C25 C29 C61 -2.5(5) . . . . ?
 C17 C45 C55 C27 -1.6(3) . . . . ?
 C17 C61 C29 C25 -173.3(4) . . . . ?
 C21 C3 C49 C15 3.0(6) . . . . ?
 C30 C58 C44 C66 -175.1(3) . . . . ?
 C30 C58 C52 C35 175.0(3) . . . . ?
 C44 C58 C52 C35 -1.6(4) . . . . ?
 C44 C66 C41 C35 -2.7(5) . . . . ?
 C45 C55 C27 C2 -179.5(3) . . . . ?
 C48 C64 C47 C11 177.9(3) . . . . ?
 C48 C64 C51 C59 -179.0(3) . . . . ?
 C52 C35 C41 C66 2.5(5) . . . . ?
 C64 C47 C11 C7 1.2(4) . . . . ?
 C64 C51 C59 C7 1.2(4) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
