data_exp_340-sr
_audit_creation_date              2018-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number      '2016/6'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C64 H47 B N6'
_chemical_formula_sum             'C64 H47 B N6'
_chemical_formula_weight          910.88
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C100 H100 N6 B'
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                    10.9229(3)
_cell_length_b                    14.2747(3)
_cell_length_c                    18.4446(4)
_cell_angle_alpha                 81.9600(18)
_cell_angle_beta                  78.3826(18)
_cell_angle_gamma                 86.892(2)
_cell_volume                      2788.29(11)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     13669
_cell_measurement_temperature     100.02(10)
_cell_measurement_theta_max       72.4910
_cell_measurement_theta_min       4.2050
_shelx_estimated_absorpt_T_max    0.990
_shelx_estimated_absorpt_T_min    0.908
_exptl_absorpt_coefficient_mu     0.492
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.61316
_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             'dark brown'
_exptl_crystal_colour_modifier    dark
_exptl_crystal_colour_primary     brown
_exptl_crystal_density_diffrn     1.085
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              956
_exptl_crystal_preparation        ?
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.02
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0698
_diffrn_reflns_av_unetI/netI      0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_number             9813
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full         66.600
_diffrn_reflns_theta_max          66.600
_diffrn_reflns_theta_min          3.721
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       100.02(10)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  8.0697
_diffrn_detector_type             EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -35.00  51.00   1.00    3.50    --   34.48 -38.00 -60.00   86
  2  ω     21.00  87.00   1.00    3.50    --   34.48  38.00  30.00   66
  3  ω     69.00 102.00   1.00    3.50    --   34.48  77.00   0.00   33
  4  ω     60.00  87.00   1.00    3.50    --   34.48  57.00 -60.00   27
  5  ω     61.00 100.00   1.00    3.50    --   34.48  77.00-120.00   39
  6  ω     66.00 101.00   1.00    3.50    --   34.48  57.00-150.00   35
  7  ω     86.00 113.00   1.00   16.00    --  107.46  30.00-150.00   27
  8  ω     89.00 122.00   1.00   16.00    --  107.46  61.00-150.00   33
  9  ω    124.00 171.00   1.00   16.00    --  107.46  77.00-150.00   47
 10  ω    140.00 169.00   1.00   16.00    --  107.46  61.00 -60.00   29
 11  ω    123.00 175.00   1.00   16.00    --  107.46  77.00 -90.00   52
 12  ω    116.00 166.00   1.00   16.00    --  107.46  77.00   0.00   50
 13  ω    139.00 175.00   1.00   16.00    --  107.46  77.00  60.00   36
 14  ω    137.00 175.00   1.00   16.00    --  107.46  77.00  90.00   38
 15  ω    125.00 176.00   1.00   16.00    --  107.46  30.00  90.00   51
 16  ω    116.00 161.00   1.00   16.00    --  107.46  77.00 120.00   45
 17  ω    115.00 166.00   1.00   16.00    --  107.46  77.00  30.00   51
 18  ω    113.00 175.00   1.00   16.00    --  107.46  77.00 -30.00   62
 19  ω    111.00 175.00   1.00   16.00    --  107.46  77.00-120.00   64
 20  ω     89.00 115.00   1.00   16.00    --  107.46  61.00   0.00   26
 21  ω     89.00 115.00   1.00   16.00    --  107.46  61.00 -30.00   26
 22  ω     89.00 115.00   1.00   16.00    --  107.46  61.00 -60.00   26
 23  ω     87.00 116.00   1.00   16.00    --  107.46  30.00 -90.00   29
 24  ω     90.00 119.00   1.00   16.00    --  107.46  45.00 -90.00   29
 25  ω     90.00 116.00   1.00   16.00    --  107.46  61.00-120.00   26
 26  ω     89.00 116.00   1.00   16.00    --  107.46  61.00 -90.00   27
 27  ω     81.00 107.00   1.00   16.00    --  107.46  77.00-150.00   26
 28  ω     89.00 116.00   1.00   16.00    --  107.46  61.00-180.00   27
 29  ω     81.00 107.00   1.00   16.00    --  107.46  77.00-120.00   26
 30  ω     81.00 108.00   1.00   16.00    --  107.46  77.00 -90.00   27
 31  ω     82.00 107.00   1.00   16.00    --  107.46  77.00 -60.00   25
 32  ω     81.00 107.00   1.00   16.00    --  107.46  77.00 -30.00   26
 33  ω     81.00 107.00   1.00   16.00    --  107.46  77.00   0.00   26
 34  ω     89.00 116.00   1.00   16.00    --  107.46  61.00  30.00   27
 35  ω     89.00 115.00   1.00   16.00    --  107.46  61.00  60.00   26
 36  ω     89.00 119.00   1.00   16.00    --  107.46  61.00  90.00   30
 37  ω     86.00 112.00   1.00   16.00    --  107.46  30.00  30.00   26
 38  ω     81.00 108.00   1.00   16.00    --  107.46  77.00  90.00   27
 39  ω     89.00 116.00   1.00   16.00    --  107.46  61.00 120.00   27
 40  ω     89.00 116.00   1.00   16.00    --  107.46  61.00 150.00   27
 41  ω     81.00 168.00   1.00   16.00    --  107.46  77.00 150.00   87
 42  ω     82.00 107.00   1.00   16.00    --  107.46  77.00  60.00   25
 43  ω     81.00 107.00   1.00   16.00    --  107.46  77.00  30.00   26
 44  ω     88.00 118.00   1.00   16.00    --  107.46  30.00  60.00   30
 45  ω     86.00 112.00   1.00   16.00    --  107.46  30.00 120.00   26
 46  ω     86.00 113.00   1.00   16.00    --  107.46  30.00  90.00   27
 47  ω     86.00 115.00   1.00   16.00    --  107.46  30.00 150.00   29
 48  ω     81.00 107.00   1.00   16.00    --  107.46  77.00 120.00   26
 49  ω     70.00 104.00   1.00   16.00    --  107.46  15.00  30.00   34
 50  ω     87.00 121.00   1.00   16.00    --  107.46  30.00 -30.00   34
 51  ω     54.00  98.00   1.00    3.50    --   34.48  77.00  60.00   44
 52  ω     19.00  54.00   1.00    3.50    --   34.48  57.00 -60.00   35
 53  ω     16.00 102.00   1.00    3.50    --   34.48  77.00 -60.00   86
 54  ω     86.00 112.00   1.00   16.00    --  107.46  30.00-180.00   26
 55  ω     81.00 175.00   1.00   16.00    --  107.46  77.00-180.00   94
 56  ω     51.00 106.00   1.00   16.00    --  107.46 -61.00-180.00   55
 57  ω     51.00 113.00   1.00   16.00    --  107.46 -61.00 -60.00   62
 58  ω     85.00 114.00   1.00   16.00    --  107.46-111.00  30.00   29
 59  ω     55.00 115.00   1.00   16.00    --  107.46-111.00 -30.00   60
 60  ω     43.00 108.00   1.00   16.00    --  107.46 -77.00  60.00   65
 61  ω     39.00  85.00   1.00    3.50    --   34.48-125.00 -30.00   46
 62  ω     34.00  87.00   1.00    3.50    --   34.48-125.00-120.00   53
 63  ω     38.00 109.00   1.00   16.00    --  107.46 -94.00-180.00   71
 64  ω     18.00  50.00   1.00    3.50    --   34.48  57.00-150.00   32
 65  ω      8.00  51.00   1.00    3.50    --   34.48  77.00-120.00   43
 66  ω     -1.00  24.00   1.00    3.50    --   34.48  93.00-177.58   25
 67  ω     -2.00  23.00   1.00    3.50    --   34.48  94.00 -77.90   25
 68  ω     12.00  62.00   1.00    3.50    --   34.48  77.00   0.00   50
 69  ω     22.00  77.00   1.00    3.50    --   34.48  57.00  60.00   55
 70  ω     18.00  95.00   1.00    3.50    --   34.48  57.00 120.00   77
 71  ω      8.00  34.00   1.00    3.50    --   34.48  77.00  60.00   26
 72  ω      8.00  71.00   1.00    3.50    --   34.48  77.00  90.00   63
 73  ω      8.00 102.00   1.00    3.50    --   34.48  77.00 150.00   94
 74  ω     -8.00  53.00   1.00    3.50    --   34.48 -38.00 120.00   61
 75  ω     24.00  88.00   1.00    3.50    --   34.48-125.00  60.00   64
 76  ω    -16.00  45.00   1.00    3.50    --   34.48 -57.00  90.00   61
 77  ω    -34.00  45.00   1.00    3.50    --   34.48 -38.00  30.00   79
 78  ω    -34.00  52.00   1.00    3.50    --   34.48 -38.00-150.00   86
 79  ω    -69.00 -16.00   1.00    3.50    --  -34.48 -38.00   0.00   53
;
_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       -0.0229690000
_diffrn_orient_matrix_UB_12       -0.0327145000
_diffrn_orient_matrix_UB_13       0.0847168000
_diffrn_orient_matrix_UB_21       0.1376854000
_diffrn_orient_matrix_UB_22       0.0179247000
_diffrn_orient_matrix_UB_23       0.0003455000
_diffrn_orient_matrix_UB_31       -0.0355414000
_diffrn_orient_matrix_UB_32       0.1024531000
_diffrn_orient_matrix_UB_33       0.0149215000
_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                 7394
_reflns_number_total              9813
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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     'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max          0.444
_refine_diff_density_min          -0.435
_refine_diff_density_rms          0.084
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.063
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      645
_refine_ls_number_reflns          9813
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1098
_refine_ls_R_factor_gt            0.0807
_refine_ls_restrained_S_all       1.063
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1129P)²+7.0959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.2472
_refine_ls_wR_factor_ref          0.2562
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C1(H1), C4(H4), C8(H8), C9(H9), C13(H13), C17(H17), C18(H18),
 C22(H22), C23(H23), C27(H27), C28(H28), C31(H31), C32(H32), C34(H34), C35(H35),
  C38(H38), C39(H39), C41(H41), C42(H42), C45(H45), C46(H46), C48(H48),
 C49(H49), C52(H52), C53(H53), C55(H55), C56(H56), C59(H59), C60(H60), C62(H62),
  C63(H63)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C50(H50A,H50B,H50C), C57(H57A,H57B,
 H57C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      iterative
_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 0.4738(3) 0.6949(2) 0.20050(15) 0.0157(6) Uani 1 1 d . . . . .
 N2 N 0.6170(3) 0.7799(2) 0.24562(16) 0.0166(6) Uani 1 1 d . . . . .
 N3 N 0.5419(2) 0.8480(2) 0.13738(15) 0.0143(6) Uani 1 1 d . . . . .
 N4 N 0.5255(3) 0.8177(2) -0.08978(16) 0.0174(6) Uani 1 1 d . . . . .
 N5 N 0.3915(3) 0.6595(2) -0.12478(16) 0.0182(6) Uani 1 1 d . . . . .
 H5 H 0.419220 0.669123 -0.084888 0.022 Uiso 1 1 calc R . . . .
 N6 N 0.3660(3) 0.5633(2) 0.02779(15) 0.0162(6) Uani 1 1 d . . . . .
 C1 C 0.4433(3) 0.7443(2) 0.07583(18) 0.0134(6) Uani 1 1 d . . . . .
 H1 H 0.405114 0.735624 0.035410 0.016 Uiso 1 1 calc R . . . .
 C2 C 0.4357(3) 0.6758(2) 0.13814(19) 0.0138(7) Uani 1 1 d . . . . .
 C3 C 0.4168(3) 0.5748(3) 0.14880(19) 0.0165(7) Uani 1 1 d . . . . .
 C4 C 0.4535(3) 0.5385(2) 0.21531(19) 0.0171(7) Uani 1 1 d . . . . .
 H4 H 0.451074 0.473992 0.236840 0.021 Uiso 1 1 calc R . . . .
 C5 C 0.4956(3) 0.6148(2) 0.24579(18) 0.0165(7) Uani 1 1 d . . . . .
 C6 C 0.5711(3) 0.6186(3) 0.30027(18) 0.0177(7) Uani 1 1 d . . . . .
 C7 C 0.6387(3) 0.7038(3) 0.29498(18) 0.0174(7) Uani 1 1 d . . . . .
 C8 C 0.7430(3) 0.7277(3) 0.3252(2) 0.0248(8) Uani 1 1 d . . . . .
 H8 H 0.778057 0.689711 0.362867 0.030 Uiso 1 1 calc R . . . .
 C9 C 0.7829(3) 0.8157(3) 0.2896(2) 0.0213(8) Uani 1 1 d . . . . .
 H9 H 0.850229 0.848922 0.298629 0.026 Uiso 1 1 calc R . . . .
 C10 C 0.7041(3) 0.8483(3) 0.23639(19) 0.0169(7) Uani 1 1 d . . . . .
 C11 C 0.7093(3) 0.9213(3) 0.17522(19) 0.0174(7) Uani 1 1 d . . . . .
 C12 C 0.6349(3) 0.9122(3) 0.12162(19) 0.0165(7) Uani 1 1 d . . . . .
 C13 C 0.6539(3) 0.9413(2) 0.04287(18) 0.0144(7) Uani 1 1 d . . . . .
 H13 H 0.709688 0.988482 0.015673 0.017 Uiso 1 1 calc R . . . .
 C14 C 0.5777(3) 0.8893(2) 0.01277(19) 0.0150(7) Uani 1 1 d . . . . .
 C15 C 0.5093(3) 0.8269(3) 0.07438(18) 0.0158(7) Uani 1 1 d . . . . .
 C16 C 0.5809(3) 0.8847(2) -0.06498(19) 0.0151(7) Uani 1 1 d . . . . .
 C17 C 0.6458(3) 0.9506(3) -0.12625(19) 0.0190(7) Uani 1 1 d . . . . .
 H17 H 0.689739 1.004508 -0.121943 0.023 Uiso 1 1 calc R . . . .
 C18 C 0.6320(3) 0.9209(3) -0.19014(19) 0.0201(7) Uani 1 1 d . . . . .
 H18 H 0.665150 0.948806 -0.239571 0.024 Uiso 1 1 calc R . . . .
 C19 C 0.5550(3) 0.8363(3) -0.16783(19) 0.0174(7) Uani 1 1 d . . . . .
 C20 C 0.5095(3) 0.7874(3) -0.21496(19) 0.0197(7) Uani 1 1 d . . . . .
 C21 C 0.4240(3) 0.7108(3) -0.19426(19) 0.0195(7) Uani 1 1 d . . . . .
 C22 C 0.3586(3) 0.6734(3) -0.2416(2) 0.0223(8) Uani 1 1 d . . . . .
 H22 H 0.363285 0.694396 -0.293232 0.027 Uiso 1 1 calc R . . . .
 C23 C 0.2864(3) 0.6006(3) -0.1998(2) 0.0220(8) Uani 1 1 d . . . . .
 H23 H 0.231333 0.564032 -0.217496 0.026 Uiso 1 1 calc R . . . .
 C24 C 0.3085(3) 0.5904(3) -0.1270(2) 0.0180(7) Uani 1 1 d . . . . .
 C25 C 0.2702(3) 0.5133(3) -0.0691(2) 0.0190(7) Uani 1 1 d . . . . .
 C26 C 0.3051(3) 0.4966(2) -0.00061(19) 0.0167(7) Uani 1 1 d . . . . .
 C27 C 0.2777(3) 0.4132(3) 0.0552(2) 0.0200(7) Uani 1 1 d . . . . .
 H27 H 0.236553 0.358167 0.050359 0.024 Uiso 1 1 calc R . . . .
 C28 C 0.3221(3) 0.4300(3) 0.1147(2) 0.0193(7) Uani 1 1 d . . . . .
 H28 H 0.320520 0.388363 0.159828 0.023 Uiso 1 1 calc R . . . .
 C29 C 0.3733(3) 0.5243(3) 0.09690(19) 0.0178(7) Uani 1 1 d . . . . .
 C30 C 0.5860(4) 0.5347(3) 0.35391(19) 0.0212(8) Uani 1 1 d . . . . .
 C31 C 0.4816(4) 0.4836(3) 0.3913(2) 0.0258(8) Uani 1 1 d . . . . .
 H31 H 0.401749 0.503153 0.380762 0.031 Uiso 1 1 calc R . . . .
 C32 C 0.4914(4) 0.4048(3) 0.4435(2) 0.0328(9) Uani 1 1 d . . . . .
 H32 H 0.418536 0.371586 0.468438 0.039 Uiso 1 1 calc R . . . .
 C33 C 0.6069(4) 0.3743(3) 0.4593(2) 0.0320(9) Uani 1 1 d . . . . .
 C34 C 0.7128(4) 0.4227(3) 0.4209(2) 0.0306(9) Uani 1 1 d . . . . .
 H34 H 0.792704 0.401388 0.430355 0.037 Uiso 1 1 calc R . . . .
 C35 C 0.7031(4) 0.5019(3) 0.3688(2) 0.0242(8) Uani 1 1 d . . . . .
 H35 H 0.776356 0.534043 0.343136 0.029 Uiso 1 1 calc R . . . .
 C36 C 0.6160(5) 0.2908(4) 0.5180(2) 0.0458(12) Uani 1 1 d . . . . .
 H36A H 0.703424 0.279815 0.523086 0.069 Uiso 1 1 calc GR . . . .
 H36B H 0.585544 0.234473 0.503097 0.069 Uiso 1 1 calc GR . . . .
 H36C H 0.565114 0.303824 0.565828 0.069 Uiso 1 1 calc GR . . . .
 C37 C 0.8011(3) 0.9986(3) 0.15840(19) 0.0185(7) Uani 1 1 d . . . . .
 C38 C 0.9234(3) 0.9815(3) 0.1701(2) 0.0235(8) Uani 1 1 d . . . . .
 H38 H 0.948698 0.920266 0.190147 0.028 Uiso 1 1 calc R . . . .
 C39 C 1.0084(4) 1.0552(3) 0.1523(2) 0.0312(9) Uani 1 1 d . . . . .
 H39 H 1.090628 1.043689 0.161719 0.037 Uiso 1 1 calc R . . . .
 C40 C 0.9751(4) 1.1440(3) 0.1212(2) 0.0289(9) Uani 1 1 d . . . . .
 C41 C 0.8541(4) 1.1601(3) 0.1086(2) 0.0265(8) Uani 1 1 d . . . . .
 H41 H 0.830235 1.220808 0.086694 0.032 Uiso 1 1 calc R . . . .
 C42 C 0.7668(3) 1.0879(3) 0.1278(2) 0.0223(8) Uani 1 1 d . . . . .
 H42 H 0.683958 1.100298 0.119726 0.027 Uiso 1 1 calc R . . . .
 C43 C 1.0689(4) 1.2229(3) 0.0998(3) 0.0415(11) Uani 1 1 d . . . . .
 H43A H 1.148853 1.199629 0.112683 0.062 Uiso 1 1 calc GR . . . .
 H43B H 1.037272 1.276349 0.126997 0.062 Uiso 1 1 calc GR . . . .
 H43C H 1.080897 1.243704 0.045981 0.062 Uiso 1 1 calc GR . . . .
 C44 C 0.3834(3) 0.8403(3) 0.26778(18) 0.0174(7) Uani 1 1 d . . . . .
 C45 C 0.3983(4) 0.8821(3) 0.32921(19) 0.0226(8) Uani 1 1 d . . . . .
 H45 H 0.479512 0.883890 0.340063 0.027 Uiso 1 1 calc R . . . .
 C46 C 0.2972(4) 0.9212(3) 0.3751(2) 0.0277(9) Uani 1 1 d . . . . .
 H46 H 0.310658 0.949483 0.416373 0.033 Uiso 1 1 calc R . . . .
 C47 C 0.1782(4) 0.9196(3) 0.3616(2) 0.0321(9) Uani 1 1 d . . . . .
 C48 C 0.1619(4) 0.8797(4) 0.2995(3) 0.0390(11) Uani 1 1 d . . . . .
 H48 H 0.081143 0.879956 0.287742 0.047 Uiso 1 1 calc R . . . .
 C49 C 0.2629(4) 0.8396(3) 0.2548(2) 0.0292(9) Uani 1 1 d . . . . .
 H49 H 0.249070 0.810719 0.213917 0.035 Uiso 1 1 calc R . . . .
 C50 C 0.0663(5) 0.9621(4) 0.4120(3) 0.0517(13) Uani 1 1 d . . . . .
 H50A H 0.093248 1.016164 0.431645 0.078 Uiso 1 1 calc GR . . . .
 H50B H 0.032449 0.914054 0.453579 0.078 Uiso 1 1 calc GR . . . .
 H50C H 0.001549 0.983118 0.383030 0.078 Uiso 1 1 calc GR . . . .
 C51 C 0.5538(4) 0.8148(3) -0.2972(2) 0.0247(8) Uani 1 1 d . . . . .
 C52 C 0.6734(5) 0.7867(4) -0.3305(3) 0.0425(11) Uani 1 1 d . . . . .
 H52 H 0.725313 0.750216 -0.300994 0.051 Uiso 1 1 calc R . . . .
 C53 C 0.7174(6) 0.8115(4) -0.4063(3) 0.0510(13) Uani 1 1 d . . . . .
 H53 H 0.800365 0.793575 -0.427768 0.061 Uiso 1 1 calc R . . . .
 C54 C 0.6424(5) 0.8618(4) -0.4511(2) 0.0465(13) Uani 1 1 d . . . . .
 C55 C 0.5241(5) 0.8887(4) -0.4186(2) 0.0479(13) Uani 1 1 d . . . . .
 H55 H 0.471193 0.922937 -0.448653 0.057 Uiso 1 1 calc R . . . .
 C56 C 0.4798(4) 0.8665(4) -0.3415(2) 0.0380(11) Uani 1 1 d . . . . .
 H56 H 0.398226 0.887268 -0.319767 0.046 Uiso 1 1 calc R . . . .
 C57 C 0.6946(7) 0.8887(5) -0.5337(3) 0.0674(19) Uani 1 1 d . . . . .
 H57A H 0.628284 0.886271 -0.562026 0.101 Uiso 1 1 calc GR . . . .
 H57B H 0.762754 0.844334 -0.550164 0.101 Uiso 1 1 calc GR . . . .
 H57C H 0.726461 0.953032 -0.542090 0.101 Uiso 1 1 calc GR . . . .
 C58 C 0.1842(3) 0.4452(3) -0.08640(19) 0.0190(7) Uani 1 1 d . . . . .
 C59 C 0.2198(3) 0.3514(3) -0.0946(2) 0.0212(8) Uani 1 1 d . . . . .
 H59 H 0.303507 0.330455 -0.093534 0.025 Uiso 1 1 calc R . . . .
 C60 C 0.1338(4) 0.2883(3) -0.1044(2) 0.0264(8) Uani 1 1 d . . . . .
 H60 H 0.159558 0.224528 -0.109419 0.032 Uiso 1 1 calc R . . . .
 C61 C 0.0109(4) 0.3168(3) -0.1068(2) 0.0303(9) Uani 1 1 d . . . . .
 C62 C -0.0225(4) 0.4113(3) -0.1017(3) 0.0339(10) Uani 1 1 d . . . . .
 H62 H -0.104979 0.432980 -0.105626 0.041 Uiso 1 1 calc R . . . .
 C63 C 0.0615(4) 0.4742(3) -0.0910(2) 0.0284(9) Uani 1 1 d . . . . .
 H63 H 0.035555 0.538107 -0.086703 0.034 Uiso 1 1 calc R . . . .
 C64 C -0.0833(4) 0.2469(4) -0.1146(4) 0.0553(16) Uani 1 1 d . . . . .
 H64A H -0.066460 0.231609 -0.165946 0.083 Uiso 1 1 calc GR . . . .
 H64B H -0.167804 0.274743 -0.102995 0.083 Uiso 1 1 calc GR . . . .
 H64C H -0.076691 0.188994 -0.080013 0.083 Uiso 1 1 calc GR . . . .
 B1 B 0.4992(3) 0.7940(3) 0.2144(2) 0.0142(7) 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 C2 1.365(4) . ?
 N1 C5 1.357(5) . ?
 N1 B1 1.522(5) . ?
 N2 C7 1.359(5) . ?
 N2 C10 1.370(4) . ?
 N2 B1 1.505(4) . ?
 N3 C12 1.365(4) . ?
 N3 C15 1.358(4) . ?
 N3 B1 1.516(4) . ?
 N4 C16 1.337(5) . ?
 N4 C19 1.401(4) . ?
 N5 C21 1.374(5) . ?
 N5 C24 1.386(4) . ?
 N6 C26 1.405(4) . ?
 N6 C29 1.333(4) . ?
 C1 C2 1.394(5) . ?
 C1 C15 1.409(5) . ?
 C2 C3 1.447(5) . ?
 C3 C4 1.390(5) . ?
 C3 C29 1.441(5) . ?
 C4 C5 1.430(5) . ?
 C5 C6 1.431(5) . ?
 C6 C7 1.438(5) . ?
 C6 C30 1.466(5) . ?
 C7 C8 1.441(5) . ?
 C8 C9 1.383(6) . ?
 C9 C10 1.446(5) . ?
 C10 C11 1.419(5) . ?
 C11 C12 1.424(5) . ?
 C11 C37 1.489(5) . ?
 C12 C13 1.430(5) . ?
 C13 C14 1.387(5) . ?
 C14 C15 1.445(5) . ?
 C14 C16 1.438(5) . ?
 C16 C17 1.455(5) . ?
 C17 C18 1.345(5) . ?
 C18 C19 1.472(5) . ?
 C19 C20 1.367(5) . ?
 C20 C21 1.437(5) . ?
 C20 C51 1.500(5) . ?
 C21 C22 1.407(5) . ?
 C22 C23 1.384(5) . ?
 C23 C24 1.398(5) . ?
 C24 C25 1.438(5) . ?
 C25 C26 1.378(5) . ?
 C25 C58 1.494(5) . ?
 C26 C27 1.462(5) . ?
 C27 C28 1.341(5) . ?
 C28 C29 1.455(5) . ?
 C30 C31 1.393(5) . ?
 C30 C35 1.404(5) . ?
 C31 C32 1.390(6) . ?
 C32 C33 1.386(6) . ?
 C33 C34 1.391(6) . ?
 C33 C36 1.507(6) . ?
 C34 C35 1.391(5) . ?
 C37 C38 1.399(5) . ?
 C37 C42 1.385(5) . ?
 C38 C39 1.401(5) . ?
 C39 C40 1.378(6) . ?
 C40 C41 1.389(6) . ?
 C40 C43 1.520(5) . ?
 C41 C42 1.402(5) . ?
 C44 C45 1.393(5) . ?
 C44 C49 1.384(5) . ?
 C44 B1 1.611(5) . ?
 C45 C46 1.392(5) . ?
 C46 C47 1.373(6) . ?
 C47 C48 1.395(6) . ?
 C47 C50 1.532(6) . ?
 C48 C49 1.386(6) . ?
 C51 C52 1.390(6) . ?
 C51 C56 1.378(6) . ?
 C52 C53 1.385(7) . ?
 C53 C54 1.383(8) . ?
 C54 C55 1.370(8) . ?
 C54 C57 1.517(6) . ?
 C55 C56 1.403(6) . ?
 C58 C59 1.394(5) . ?
 C58 C63 1.397(5) . ?
 C59 C60 1.389(5) . ?
 C60 C61 1.390(5) . ?
 C61 C62 1.389(6) . ?
 C61 C64 1.511(5) . ?
 C62 C63 1.378(6) . ?

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
 C2 N1 B1 123.8(3) . . ?
 C5 N1 C2 112.2(3) . . ?
 C5 N1 B1 123.9(3) . . ?
 C7 N2 C10 112.6(3) . . ?
 C7 N2 B1 123.2(3) . . ?
 C10 N2 B1 123.5(3) . . ?
 C12 N3 B1 123.0(3) . . ?
 C15 N3 C12 111.8(3) . . ?
 C15 N3 B1 124.2(3) . . ?
 C16 N4 C19 105.7(3) . . ?
 C21 N5 C24 109.8(3) . . ?
 C29 N6 C26 104.9(3) . . ?
 C2 C1 C15 118.2(3) . . ?
 N1 C2 C1 120.3(3) . . ?
 N1 C2 C3 106.0(3) . . ?
 C1 C2 C3 132.5(3) . . ?
 C4 C3 C2 106.8(3) . . ?
 C4 C3 C29 128.4(3) . . ?
 C29 C3 C2 124.7(3) . . ?
 C3 C4 C5 108.3(3) . . ?
 N1 C5 C4 106.1(3) . . ?
 N1 C5 C6 119.5(3) . . ?
 C4 C5 C6 133.0(3) . . ?
 C5 C6 C7 117.0(3) . . ?
 C5 C6 C30 119.9(3) . . ?
 C7 C6 C30 122.8(3) . . ?
 N2 C7 C6 119.5(3) . . ?
 N2 C7 C8 106.0(3) . . ?
 C6 C7 C8 134.0(3) . . ?
 C9 C8 C7 107.8(3) . . ?
 C8 C9 C10 108.0(3) . . ?
 N2 C10 C9 105.3(3) . . ?
 N2 C10 C11 118.4(3) . . ?
 C11 C10 C9 135.5(3) . . ?
 C10 C11 C12 117.7(3) . . ?
 C10 C11 C37 123.5(3) . . ?
 C12 C11 C37 118.2(3) . . ?
 N3 C12 C11 120.3(3) . . ?
 N3 C12 C13 105.9(3) . . ?
 C11 C12 C13 131.9(3) . . ?
 C14 C13 C12 108.7(3) . . ?
 C13 C14 C15 106.4(3) . . ?
 C13 C14 C16 127.3(3) . . ?
 C16 C14 C15 125.4(3) . . ?
 N3 C15 C1 120.5(3) . . ?
 N3 C15 C14 106.8(3) . . ?
 C1 C15 C14 131.2(3) . . ?
 N4 C16 C14 123.7(3) . . ?
 N4 C16 C17 111.6(3) . . ?
 C14 C16 C17 124.7(3) . . ?
 C18 C17 C16 107.3(3) . . ?
 C17 C18 C19 106.0(3) . . ?
 N4 C19 C18 109.5(3) . . ?
 C20 C19 N4 124.4(3) . . ?
 C20 C19 C18 125.9(3) . . ?
 C19 C20 C21 126.9(3) . . ?
 C19 C20 C51 117.4(3) . . ?
 C21 C20 C51 115.6(3) . . ?
 N5 C21 C20 126.6(3) . . ?
 N5 C21 C22 106.9(3) . . ?
 C22 C21 C20 126.5(3) . . ?
 C23 C22 C21 108.1(3) . . ?
 C22 C23 C24 108.2(3) . . ?
 N5 C24 C23 107.0(3) . . ?
 N5 C24 C25 125.8(3) . . ?
 C23 C24 C25 126.4(3) . . ?
 C24 C25 C58 115.6(3) . . ?
 C26 C25 C24 126.5(3) . . ?
 C26 C25 C58 117.9(3) . . ?
 N6 C26 C27 109.8(3) . . ?
 C25 C26 N6 123.2(3) . . ?
 C25 C26 C27 126.9(3) . . ?
 C28 C27 C26 106.3(3) . . ?
 C27 C28 C29 106.7(3) . . ?
 N6 C29 C3 122.7(3) . . ?
 N6 C29 C28 112.2(3) . . ?
 C3 C29 C28 125.0(3) . . ?
 C31 C30 C6 119.8(3) . . ?
 C31 C30 C35 117.6(3) . . ?
 C35 C30 C6 122.5(3) . . ?
 C32 C31 C30 121.6(4) . . ?
 C33 C32 C31 120.4(4) . . ?
 C32 C33 C34 118.9(4) . . ?
 C32 C33 C36 120.0(4) . . ?
 C34 C33 C36 121.2(4) . . ?
 C33 C34 C35 120.8(4) . . ?
 C34 C35 C30 120.6(4) . . ?
 C38 C37 C11 121.1(3) . . ?
 C42 C37 C11 119.7(3) . . ?
 C42 C37 C38 119.2(3) . . ?
 C37 C38 C39 119.8(4) . . ?
 C40 C39 C38 121.2(4) . . ?
 C39 C40 C41 118.7(4) . . ?
 C39 C40 C43 121.0(4) . . ?
 C41 C40 C43 120.3(4) . . ?
 C40 C41 C42 120.9(4) . . ?
 C37 C42 C41 120.2(3) . . ?
 C45 C44 B1 122.3(3) . . ?
 C49 C44 C45 116.6(3) . . ?
 C49 C44 B1 121.1(3) . . ?
 C46 C45 C44 121.6(4) . . ?
 C47 C46 C45 121.1(4) . . ?
 C46 C47 C48 118.1(4) . . ?
 C46 C47 C50 121.4(4) . . ?
 C48 C47 C50 120.5(4) . . ?
 C49 C48 C47 120.4(4) . . ?
 C44 C49 C48 122.2(4) . . ?
 C52 C51 C20 119.2(4) . . ?
 C56 C51 C20 122.3(4) . . ?
 C56 C51 C52 118.5(4) . . ?
 C53 C52 C51 120.6(5) . . ?
 C54 C53 C52 121.0(5) . . ?
 C53 C54 C57 119.5(5) . . ?
 C55 C54 C53 118.5(4) . . ?
 C55 C54 C57 122.0(6) . . ?
 C54 C55 C56 121.0(5) . . ?
 C51 C56 C55 120.4(5) . . ?
 C59 C58 C25 122.4(3) . . ?
 C59 C58 C63 118.0(3) . . ?
 C63 C58 C25 119.6(3) . . ?
 C60 C59 C58 120.6(3) . . ?
 C59 C60 C61 121.2(4) . . ?
 C60 C61 C64 120.9(4) . . ?
 C62 C61 C60 117.8(3) . . ?
 C62 C61 C64 121.3(4) . . ?
 C63 C62 C61 121.4(4) . . ?
 C62 C63 C58 120.9(4) . . ?
 N1 B1 C44 113.0(3) . . ?
 N2 B1 N1 103.1(3) . . ?
 N2 B1 N3 103.6(3) . . ?
 N2 B1 C44 114.4(3) . . ?
 N3 B1 N1 104.9(3) . . ?
 N3 B1 C44 116.4(3) . . ?

_platon_squeeze_details
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 26 8 ' '
 2 0.000 0.500 0.500 588 253 ' '

_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 2.196
_oxdiff_exptl_absorpt_empirical_full_min 0.298
