# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_exp_3719
_database_code_depnum_ccdc_archive 'CCDC 2379624'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-08-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H40 N2, C2 H3 N'
_chemical_formula_sum            'C51 H43 N3'
_chemical_formula_weight         697.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H10 N5'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0996(5)
_cell_length_b                   10.9016(5)
_cell_length_c                   29.2496(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.378(4)
_cell_angle_gamma                90
_cell_volume                     3834.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3142
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.4870
_cell_measurement_theta_min      4.1110
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70836
_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    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.040
_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 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     24.00  92.00   1.00    5.00    --   34.48  57.00   0.00   68
  2  ω    103.00 129.00   1.00   20.00    --  105.88 111.00  30.00   26
  3  ω     75.00 149.00   1.00   20.00    --  105.88 178.00  60.00   74
  4  ω     68.00 172.00   1.00   20.00    --  105.88  15.00-150.00  104
  5  ω     57.00 104.00   1.00   20.00    --  105.88-111.00  30.00   47
  6  ω     45.00 132.00   1.00   20.00    --  105.88 -77.00  30.00   87
  7  ω     37.00  64.00   1.00    5.00    --   34.48 -99.00 150.00   27
  8  ω      1.00  59.00   1.00    5.00    --   34.48 -99.00  60.00   58
  9  ω     27.00  84.00   1.00    5.00    --   34.48-125.00 -60.00   57
 10  ω      9.00 103.00   1.00    5.00    --   34.48  19.00-120.00   94
 11  ω     39.00 129.00   1.00   20.00    --  105.88 -15.00-180.00   90
 12  ω     37.00 109.00   1.00   20.00    --  105.88 -94.00-180.00   72
;
_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      0.0250824000
_diffrn_orient_matrix_UB_12      0.0827052000
_diffrn_orient_matrix_UB_13      0.0425954000
_diffrn_orient_matrix_UB_21      0.0185088000
_diffrn_orient_matrix_UB_22      0.1097523000
_diffrn_orient_matrix_UB_23      -0.0314514000
_diffrn_orient_matrix_UB_31      -0.1242642000
_diffrn_orient_matrix_UB_32      0.0329847000
_diffrn_orient_matrix_UB_33      -0.0021473000
_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                4736
_reflns_number_total             6772
_reflns_odcompleteness_completeness 99.86
_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.
 
 _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         0.266
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1414
_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:
 N2(H2), C48(H48), C43(H43), C4(H4), C3(H3), C29(H29), C12(H12), C16(H16),
 C31(H31), C45(H45), C15(H15), C41(H41), C38(H38), C47(H47), C46(H46), C39(H39),
  C20(H20), C40(H40), C22(H22), C8(H8), C10(H10), C9(H9)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C25(H25A,H25B,H25C), C24(H24A,H24B,
 H24C), C33(H33A,H33B,H33C), C26(H26A,H26B,H26C), C51(H51A,H51B,H51C)
;
_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 0.79091(15) 0.6757(2) 0.41684(7) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.65531(15) 0.8365(2) 0.39688(7) 0.0214(4) Uani 1 1 d . . . . .
H2 H 0.705745 0.796772 0.383197 0.026 Uiso 1 1 calc R . . . .
C7 C 0.57416(18) 0.7122(2) 0.31766(8) 0.0220(5) Uani 1 1 d . . . . .
C36 C 0.76974(17) 0.8779(2) 0.52053(8) 0.0199(5) Uani 1 1 d . . . . .
N3 N 0.5249(2) 0.5951(3) 0.45262(9) 0.0422(6) Uani 1 1 d . . . . .
C44 C 0.75650(18) 0.8697(2) 0.60408(8) 0.0215(5) Uani 1 1 d . . . . .
C1 C 0.75250(18) 0.8240(2) 0.47347(8) 0.0212(5) Uani 1 1 d . . . . .
C42 C 0.83072(18) 1.0524(2) 0.57071(9) 0.0224(5) Uani 1 1 d . . . . .
C17 C 0.80396(18) 0.7147(2) 0.46086(8) 0.0213(5) Uani 1 1 d . . . . .
C37 C 0.81815(18) 0.9957(2) 0.52636(9) 0.0220(5) Uani 1 1 d . . . . .
C48 C 0.68376(18) 0.6979(2) 0.55583(9) 0.0228(5) Uani 1 1 d . . . . .
H48 H 0.666598 0.661372 0.526405 0.027 Uiso 1 1 calc R . . . .
C30 C 0.8641(2) 0.1028(3) 0.36249(8) 0.0247(5) Uani 1 1 d . . . . .
C28 C 0.72734(19) 0.2629(2) 0.37000(8) 0.0234(5) Uani 1 1 d . . . . .
C27 C 0.81096(19) 0.3541(2) 0.37083(8) 0.0229(5) Uani 1 1 d . . . . .
C14 C 0.81383(18) 0.5509(2) 0.41413(8) 0.0213(5) Uani 1 1 d . . . . .
C2 C 0.66912(18) 0.8762(2) 0.44028(8) 0.0213(5) Uani 1 1 d . . . . .
C6 C 0.50636(19) 0.8113(2) 0.33658(8) 0.0221(5) Uani 1 1 d . . . . .
C43 C 0.80067(18) 0.9881(2) 0.60863(9) 0.0228(5) Uani 1 1 d . . . . .
H43 H 0.810407 1.025476 0.638143 0.027 Uiso 1 1 calc R . . . .
C18 C 0.39346(19) 0.8427(2) 0.31271(8) 0.0235(5) Uani 1 1 d . . . . .
C5 C 0.54986(18) 0.8669(2) 0.37644(9) 0.0216(5) Uani 1 1 d . . . . .
C49 C 0.73746(17) 0.8145(2) 0.55931(8) 0.0212(5) Uani 1 1 d . . . . .
C4 C 0.50176(19) 0.9494(2) 0.40856(9) 0.0231(5) Uani 1 1 d . . . . .
H4 H 0.432476 0.990902 0.403280 0.028 Uiso 1 1 calc R . . . .
C3 C 0.57499(19) 0.9554(2) 0.44735(9) 0.0232(5) Uani 1 1 d . . . . .
H3 H 0.566479 1.002370 0.474093 0.028 Uiso 1 1 calc R . . . .
C29 C 0.75495(19) 0.1410(2) 0.36609(8) 0.0237(5) Uani 1 1 d . . . . .
H29 H 0.698036 0.080906 0.365818 0.028 Uiso 1 1 calc R . . . .
C12 C 0.62263(18) 0.6231(2) 0.34763(8) 0.0214(5) Uani 1 1 d . . . . .
H12 H 0.594672 0.612033 0.376444 0.026 Uiso 1 1 calc R . . . .
C11 C 0.71114(19) 0.5492(2) 0.33692(9) 0.0242(5) Uani 1 1 d . . . . .
C16 C 0.85769(18) 0.6131(2) 0.48830(8) 0.0234(5) Uani 1 1 d . . . . .
H16 H 0.883923 0.615950 0.520119 0.028 Uiso 1 1 calc R . . . .
C31 C 0.94512(19) 0.1933(3) 0.36256(9) 0.0281(6) Uani 1 1 d . . . . .
H31 H 1.019553 0.169592 0.359604 0.034 Uiso 1 1 calc R . . . .
C45 C 0.72841(18) 0.8025(3) 0.64317(9) 0.0246(5) Uani 1 1 d . . . . .
H45 H 0.743270 0.837414 0.672982 0.030 Uiso 1 1 calc R . . . .
C13 C 0.78096(18) 0.4850(2) 0.37510(9) 0.0234(5) Uani 1 1 d . . . . .
C15 C 0.86307(18) 0.5149(2) 0.46007(9) 0.0243(5) Uani 1 1 d . . . . .
H15 H 0.893390 0.436777 0.468644 0.029 Uiso 1 1 calc R . . . .
C23 C 0.3773(2) 0.9469(3) 0.28524(9) 0.0254(5) Uani 1 1 d . . . . .
C41 C 0.87706(19) 1.1732(2) 0.57564(9) 0.0263(5) Uani 1 1 d . . . . .
H41 H 0.883219 1.211976 0.604897 0.032 Uiso 1 1 calc R . . . .
C38 C 0.85765(19) 1.0619(2) 0.48900(9) 0.0248(5) Uani 1 1 d . . . . .
H38 H 0.851552 1.025538 0.459302 0.030 Uiso 1 1 calc R . . . .
C21 C 0.1804(2) 0.8955(3) 0.26888(9) 0.0286(6) Uani 1 1 d . . . . .
C47 C 0.65653(19) 0.6377(2) 0.59399(9) 0.0261(5) Uani 1 1 d . . . . .
H47 H 0.620910 0.559998 0.590817 0.031 Uiso 1 1 calc R . . . .
C46 C 0.68111(19) 0.6904(2) 0.63842(9) 0.0253(5) Uani 1 1 d . . . . .
H46 H 0.664204 0.646591 0.664850 0.030 Uiso 1 1 calc R . . . .
C39 C 0.9035(2) 1.1750(3) 0.49508(10) 0.0291(6) Uani 1 1 d . . . . .
H39 H 0.930045 1.216135 0.469819 0.035 Uiso 1 1 calc R . . . .
C19 C 0.3039(2) 0.7640(2) 0.31862(9) 0.0248(5) Uani 1 1 d . . . . .
C20 C 0.1988(2) 0.7922(3) 0.29635(9) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.138207 0.739172 0.300148 0.032 Uiso 1 1 calc R . . . .
C40 C 0.9123(2) 1.2333(3) 0.53934(10) 0.0289(6) Uani 1 1 d . . . . .
H40 H 0.942669 1.313481 0.543186 0.035 Uiso 1 1 calc R . . . .
C32 C 0.9209(2) 0.3179(3) 0.36681(9) 0.0267(5) Uani 1 1 d . . . . .
C22 C 0.2703(2) 0.9714(3) 0.26345(9) 0.0280(6) Uani 1 1 d . . . . .
H22 H 0.259024 1.041986 0.244450 0.034 Uiso 1 1 calc R . . . .
C8 C 0.6027(2) 0.7133(3) 0.27279(9) 0.0284(6) Uani 1 1 d . . . . .
H8 H 0.567759 0.769541 0.250960 0.034 Uiso 1 1 calc R . . . .
C35 C 0.8912(2) -0.0304(3) 0.35698(10) 0.0322(6) Uani 1 1 d . . . . .
H35A H 0.892949 -0.071776 0.386786 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.964029 -0.037940 0.345548 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.834306 -0.068334 0.334993 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.7383(2) 0.5524(3) 0.29176(9) 0.0298(6) Uani 1 1 d . . . . .
H10 H 0.794974 0.500178 0.282848 0.036 Uiso 1 1 calc R . . . .
C34 C 0.60803(19) 0.2991(3) 0.37313(10) 0.0295(6) Uani 1 1 d . . . . .
H34A H 0.605222 0.360485 0.397453 0.044 Uiso 1 1 calc GR . . . .
H34B H 0.565246 0.226633 0.380299 0.044 Uiso 1 1 calc GR . . . .
H34C H 0.576143 0.333764 0.343663 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.6830(2) 0.6314(3) 0.25988(9) 0.0317(6) Uani 1 1 d . . . . .
H9 H 0.699710 0.630085 0.228904 0.038 Uiso 1 1 calc R . . . .
C50 C 0.4624(2) 0.6429(3) 0.47286(10) 0.0337(6) Uani 1 1 d . . . . .
C25 C 0.3183(2) 0.6543(3) 0.34996(9) 0.0300(6) Uani 1 1 d . . . . .
H25A H 0.376699 0.601091 0.340322 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.248171 0.608637 0.348333 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.339260 0.681787 0.381637 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.4708(2) 1.0347(3) 0.27891(10) 0.0337(6) Uani 1 1 d . . . . .
H24A H 0.476673 1.095697 0.303694 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.455626 1.076375 0.249184 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.540856 0.989227 0.279762 0.051 Uiso 1 1 calc GR . . . .
C33 C 1.0136(2) 0.4112(3) 0.36603(11) 0.0366(7) Uani 1 1 d . . . . .
H33A H 0.988473 0.478683 0.345303 0.055 Uiso 1 1 calc GR . . . .
H33B H 1.078681 0.371844 0.355153 0.055 Uiso 1 1 calc GR . . . .
H33C H 1.033668 0.443386 0.397131 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.0642(2) 0.9274(3) 0.24757(10) 0.0377(7) Uani 1 1 d . . . . .
H26A H 0.022343 0.851833 0.239883 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.068575 0.975598 0.219547 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.026368 0.975509 0.269496 0.057 Uiso 1 1 calc GR . . . .
C51 C 0.3828(3) 0.7035(4) 0.49912(12) 0.0519(9) Uani 1 1 d . . . . .
H51A H 0.334981 0.757645 0.478768 0.078 Uiso 1 1 calc GR . . . .
H51B H 0.422777 0.752035 0.523868 0.078 Uiso 1 1 calc GR . . . .
H51C H 0.336958 0.641670 0.512391 0.078 Uiso 1 1 calc GR . . . .


_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 C17 1.349(3) . ?
N1 C14 1.392(3) . ?
N2 H2 0.8800 . ?
N2 C2 1.334(3) . ?
N2 C5 1.388(3) . ?
C7 C6 1.499(3) . ?
C7 C12 1.393(3) . ?
C7 C8 1.394(4) . ?
C36 C1 1.490(3) . ?
C36 C37 1.414(3) . ?
C36 C49 1.420(3) . ?
N3 C50 1.137(4) . ?
C44 C43 1.398(4) . ?
C44 C49 1.436(4) . ?
C44 C45 1.430(4) . ?
C1 C17 1.412(4) . ?
C1 C2 1.438(3) . ?
C42 C37 1.430(4) . ?
C42 C43 1.394(4) . ?
C42 C41 1.432(4) . ?
C17 C16 1.476(3) . ?
C37 C38 1.435(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.426(3) . ?
C48 C47 1.367(4) . ?
C30 C29 1.400(3) . ?
C30 C31 1.390(4) . ?
C30 C35 1.501(4) . ?
C28 C27 1.417(4) . ?
C28 C29 1.377(4) . ?
C28 C34 1.509(3) . ?
C27 C13 1.482(4) . ?
C27 C32 1.405(3) . ?
C14 C13 1.370(4) . ?
C14 C15 1.462(3) . ?
C2 C3 1.462(3) . ?
C6 C18 1.503(3) . ?
C6 C5 1.367(4) . ?
C43 H43 0.9500 . ?
C18 C23 1.392(4) . ?
C18 C19 1.408(4) . ?
C5 C4 1.467(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.361(3) . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.403(3) . ?
C11 C13 1.497(3) . ?
C11 C10 1.397(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.358(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.350(4) . ?
C15 H15 0.9500 . ?
C23 C22 1.404(3) . ?
C23 C24 1.510(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.356(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.357(4) . ?
C21 C20 1.386(4) . ?
C21 C22 1.390(4) . ?
C21 C26 1.514(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.422(4) . ?
C46 H46 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.435(4) . ?
C19 C20 1.397(3) . ?
C19 C25 1.505(4) . ?
C20 H20 0.9500 . ?
C40 H40 0.9500 . ?
C32 C33 1.517(4) . ?
C22 H22 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.402(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.386(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C9 H9 0.9500 . ?
C50 C51 1.456(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
C17 N1 C14 111.1(2) . . ?
C2 N2 H2 124.9 . . ?
C2 N2 C5 110.1(2) . . ?
C5 N2 H2 124.9 . . ?
C12 C7 C6 118.6(2) . . ?
C12 C7 C8 117.9(2) . . ?
C8 C7 C6 123.0(2) . . ?
C37 C36 C1 118.9(2) . . ?
C37 C36 C49 119.5(2) . . ?
C49 C36 C1 121.6(2) . . ?
C43 C44 C49 119.6(2) . . ?
C43 C44 C45 121.3(2) . . ?
C45 C44 C49 119.1(2) . . ?
C17 C1 C36 123.6(2) . . ?
C17 C1 C2 117.0(2) . . ?
C2 C1 C36 118.9(2) . . ?
C37 C42 C41 119.3(2) . . ?
C43 C42 C37 119.6(2) . . ?
C43 C42 C41 121.1(2) . . ?
N1 C17 C1 120.5(2) . . ?
N1 C17 C16 106.3(2) . . ?
C1 C17 C16 132.2(2) . . ?
C36 C37 C42 120.2(2) . . ?
C36 C37 C38 122.2(2) . . ?
C42 C37 C38 117.6(2) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.3(2) . . ?
C29 C30 C35 121.0(2) . . ?
C31 C30 C29 117.4(2) . . ?
C31 C30 C35 121.6(2) . . ?
C27 C28 C34 120.1(2) . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 C34 120.0(2) . . ?
C28 C27 C13 119.8(2) . . ?
C32 C27 C28 118.8(2) . . ?
C32 C27 C13 121.4(2) . . ?
N1 C14 C15 105.9(2) . . ?
C13 C14 N1 121.2(2) . . ?
C13 C14 C15 132.5(2) . . ?
N2 C2 C1 121.2(2) . . ?
N2 C2 C3 108.0(2) . . ?
C1 C2 C3 129.6(2) . . ?
C7 C6 C18 120.0(2) . . ?
C5 C6 C7 117.4(2) . . ?
C5 C6 C18 122.6(2) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 C44 121.3(2) . . ?
C42 C43 H43 119.3 . . ?
C23 C18 C6 121.1(2) . . ?
C23 C18 C19 120.5(2) . . ?
C19 C18 C6 118.4(2) . . ?
N2 C5 C4 106.4(2) . . ?
C6 C5 N2 120.7(2) . . ?
C6 C5 C4 132.5(2) . . ?
C36 C49 C44 119.6(2) . . ?
C36 C49 C48 122.7(2) . . ?
C48 C49 C44 117.6(2) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 C5 107.2(2) . . ?
C3 C4 H4 126.4 . . ?
C2 C3 H3 126.3 . . ?
C4 C3 C2 107.4(2) . . ?
C4 C3 H3 126.3 . . ?
C30 C29 H29 118.9 . . ?
C28 C29 C30 122.2(2) . . ?
C28 C29 H29 118.9 . . ?
C7 C12 H12 118.7 . . ?
C7 C12 C11 122.5(2) . . ?
C11 C12 H12 118.7 . . ?
C12 C11 C13 118.9(2) . . ?
C10 C11 C12 117.5(2) . . ?
C10 C11 C13 123.0(2) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 C17 108.0(2) . . ?
C15 C16 H16 126.0 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.3(2) . . ?
C32 C31 H31 118.8 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 H45 119.4 . . ?
C27 C13 C11 120.7(2) . . ?
C14 C13 C27 121.6(2) . . ?
C14 C13 C11 117.6(2) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 C14 107.7(2) . . ?
C16 C15 H15 126.1 . . ?
C18 C23 C22 118.7(2) . . ?
C18 C23 C24 122.0(2) . . ?
C22 C23 C24 119.3(2) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 C42 121.3(2) . . ?
C40 C41 H41 119.4 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(3) . . ?
C39 C38 H38 119.2 . . ?
C20 C21 C22 118.2(2) . . ?
C20 C21 C26 120.5(3) . . ?
C22 C21 C26 121.2(3) . . ?
C48 C47 H47 119.8 . . ?
C48 C47 C46 120.5(2) . . ?
C46 C47 H47 119.8 . . ?
C45 C46 C47 120.2(2) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C18 C19 C25 121.4(2) . . ?
C20 C19 C18 118.8(2) . . ?
C20 C19 C25 119.8(2) . . ?
C21 C20 C19 121.9(2) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C27 C32 C33 121.4(2) . . ?
C31 C32 C27 119.4(2) . . ?
C31 C32 C33 119.2(2) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22 119.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.8 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
N3 C50 C51 179.5(3) . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_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 1.480
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3517_sq
_database_code_depnum_ccdc_archive 'CCDC 2379628'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-08-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_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
_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3472_sq
_database_code_depnum_ccdc_archive 'CCDC 2379625'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-08-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_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
_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3498_sq
_database_code_depnum_ccdc_archive 'CCDC 2379629'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-08-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H41 B N2 O2'
_chemical_formula_sum            'C50 H41 B N2 O2'
_chemical_formula_weight         712.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N2 O1 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'
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      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                   14.4553(6)
_cell_length_b                   15.1300(6)
_cell_length_c                   21.0270(7)
_cell_angle_alpha                92.220(3)
_cell_angle_beta                 94.235(3)
_cell_angle_gamma                98.658(4)
_cell_volume                     4528.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7753
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.4710
_cell_measurement_theta_min      3.1060
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62092
_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    1.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29740
_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         2.958
_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 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     19.00  94.00   1.00    2.00    --   34.73  38.00  60.00   75
  2  ω     26.00  98.00   1.00    2.00    --   34.73  57.00  90.00   72
  3  ω     42.00 120.00   1.00    8.00    --  105.88 -45.00  90.00   78
  4  ω     87.00 124.00   1.00    8.00    --  105.88 -77.00 150.00   37
  5  ω     81.00 107.00   1.00    8.00    --  105.88 -94.00  30.00   26
  6  ω     54.00 116.00   1.00    8.00    --  105.88-111.00   0.00   62
  7  ω     68.00 101.00   1.00    8.00    --  105.88 -94.00 -90.00   33
  8  ω     58.00 124.00   1.00    8.00    --  105.88 -30.00-120.00   66
  9  ω     88.00 148.00   1.00    8.00    --  105.88  45.00-120.00   60
 10  ω    105.00 164.00   1.00    8.00    --  105.88  61.00 -90.00   59
 11  ω     98.00 124.00   1.00    8.00    --  105.88  61.00 -60.00   26
 12  ω     67.00 161.00   1.00    8.00    --  105.88  15.00-150.00   94
 13  ω     62.00 107.00   1.00    8.00    --  105.88 -94.00-180.00   45
 14  ω     36.00  79.00   1.00    2.00    --   34.73-125.00-180.00   43
 15  ω      7.00  74.00   1.00    2.00    --   34.73 -99.00-150.00   67
 16  ω     42.00 122.00   1.00    8.00    --  105.88 -61.00 -30.00   80
 17  ω     40.00  88.00   1.00    2.00    --   34.73-125.00  30.00   48
 18  ω     38.00 105.00   1.00    8.00    --  105.88 -94.00 120.00   67
 19  ω     38.00 122.00   1.00    8.00    --  105.88 -30.00 -30.00   84
 20  ω     38.00 122.00   1.00    8.00    --  105.88 -45.00-150.00   84
 21  ω     -8.00  60.00   1.00    2.00    --   34.73 -19.00-120.00   68
 22  ω    -31.00  49.00   1.00    2.00    --   34.73 -57.00-120.00   80
 23  ω    -24.00  53.00   1.00    2.00    --   34.73 -38.00 120.00   77
;
_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      0.0752026000
_diffrn_orient_matrix_UB_12      0.0748758000
_diffrn_orient_matrix_UB_13      0.0317104000
_diffrn_orient_matrix_UB_21      -0.0735170000
_diffrn_orient_matrix_UB_22      0.0638402000
_diffrn_orient_matrix_UB_23      0.0009162000
_diffrn_orient_matrix_UB_31      -0.0252466000
_diffrn_orient_matrix_UB_32      -0.0308758000
_diffrn_orient_matrix_UB_33      0.0663685000
_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                11576
_reflns_number_total             15982
_reflns_odcompleteness_completeness 99.96
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         15982
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+2.0713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1684
_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. Uiso/Uaniso restraints and constraints
Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C70) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C83) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(N2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(B1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C100) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C62(H62), C67(H67), C95(H95), C96(H96), C97(H97), C68(H68), C87(H87),
 C37(H37), C42(H42), C89(H89), C75(H75), C72(H72), C44(H44), C2(H2), C73(H73),
 C63(H63), C53(H53), C77(H77), C17(H17), C56(H56), C31(H31), C36(H36), C81(H81),
  C4(H4), C3(H3), C79(H79), C82(H82), C28(H28), C34(H34), C25(H25), C32(H32),
 C33(H33), C80(H80), C23(H23), C18(H18), C74(H74), C24(H24), C26(H26), C13(H13),
  C10(H10)
3.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C51(H51A,H51B,
 H51C), C47(H47A,H47B,H47C), C100(H10A,H10B,H10C), C14(H14A,H14B,H14C),
 C49(H49A,H49B,H49C), C93(H93A,H93B,H93C), C48(H48A,H48B,H48C), C55(H55A,H55B,
 H55C), C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O3 O 0.24248(13) 0.28125(13) 0.41395(9) 0.0112(4) Uani 1 1 d . . . . .
O2 O 0.32853(13) 0.24791(14) 0.86620(9) 0.0146(4) Uani 1 1 d . . . . .
O4 O 0.12827(13) 0.36267(13) 0.36757(9) 0.0139(4) Uani 1 1 d . U . . .
O1 O 0.29149(15) 0.12956(14) 0.93588(10) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.18640(15) 0.39317(15) 0.48179(10) 0.0095(4) Uani 1 1 d . U . . .
N1 N 0.28184(15) 0.44250(15) 0.40161(10) 0.0096(4) Uani 1 1 d . U . . .
N4 N 0.35646(16) 0.27692(17) 0.98128(11) 0.0138(5) Uani 1 1 d . . . . .
N3 N 0.45733(17) 0.19738(16) 0.93015(11) 0.0139(5) Uani 1 1 d . . . . .
C61 C 0.16983(18) 0.34259(18) 0.53514(12) 0.0100(5) Uani 1 1 d . U . . .
C62 C 0.11381(17) 0.39290(19) 0.57389(13) 0.0119(5) Uani 1 1 d . . . . .
H62 H 0.086307 0.373311 0.611561 0.014 Uiso 1 1 calc R . . . .
C60 C 0.21826(18) 0.27320(18) 0.55061(12) 0.0107(5) Uani 1 1 d . U . . .
C98 C 0.30503(18) 0.26223(18) 0.51975(13) 0.0105(5) Uani 1 1 d . . . . .
C67 C 0.32813(18) 0.5848(2) 0.37611(13) 0.0120(5) Uani 1 1 d . . . . .
H67 H 0.328185 0.646815 0.370585 0.014 Uiso 1 1 calc R . . . .
C65 C 0.18755(17) 0.54192(19) 0.44753(13) 0.0107(5) Uani 1 1 d . . . . .
C95 C 0.48561(18) 0.29528(19) 0.47519(13) 0.0134(6) Uani 1 1 d . . . . .
H95 H 0.546951 0.307458 0.461045 0.016 Uiso 1 1 calc R . . . .
C96 C 0.47270(18) 0.25761(19) 0.53359(13) 0.0127(5) Uani 1 1 d . . . . .
H96 H 0.524721 0.240442 0.557693 0.015 Uiso 1 1 calc R . . . .
C94 C 0.40836(18) 0.31560(18) 0.43668(13) 0.0108(5) Uani 1 1 d . . . . .
C41 C 0.51801(19) 0.16635(19) 0.72175(13) 0.0124(5) Uani 1 1 d . . . . .
C35 C 0.4895(2) 0.1649(2) 0.98575(13) 0.0139(6) Uani 1 1 d . . . . .
C38 C 0.5165(2) 0.1868(2) 0.88221(13) 0.0139(6) Uani 1 1 d . . . . .
C71 C 0.10310(18) 0.64858(19) 0.38745(13) 0.0116(5) Uani 1 1 d . U . . .
C99 C 0.31911(18) 0.28620(18) 0.45674(13) 0.0092(5) Uani 1 1 d . . . . .
C97 C 0.38429(19) 0.24457(19) 0.55748(13) 0.0131(5) Uani 1 1 d . . . . .
H97 H 0.377558 0.223775 0.599196 0.016 Uiso 1 1 calc R . . . .
C69 C 0.36779(18) 0.44439(18) 0.37582(12) 0.0097(5) Uani 1 1 d . U . . .
C66 C 0.25938(18) 0.52605(19) 0.40815(12) 0.0105(5) Uani 1 1 d . . . . .
C68 C 0.39231(18) 0.53568(19) 0.35542(12) 0.0121(5) Uani 1 1 d . . . . .
H68 H 0.444022 0.556890 0.331845 0.014 Uiso 1 1 calc R . . . .
C20 C 0.4481(2) 0.1856(2) 1.04225(13) 0.0151(6) Uani 1 1 d . . . . .
C84 C 0.42498(18) 0.37987(19) 0.38602(12) 0.0104(5) Uani 1 1 d . . . . .
C83 C 0.16333(18) 0.69181(19) 0.49778(13) 0.0122(5) Uani 1 1 d . U . . .
C87 C 0.67418(19) 0.45345(19) 0.34315(13) 0.0134(5) Uani 1 1 d . . . . .
H87 H 0.729014 0.492780 0.359506 0.016 Uiso 1 1 calc R . . . .
C5 C 0.3681(2) 0.4069(2) 0.88160(13) 0.0151(6) Uani 1 1 d . . . . .
C52 C 0.21276(18) 0.23711(19) 0.66842(13) 0.0117(5) Uani 1 1 d . . . . .
C78 C 0.12333(18) 0.7730(2) 0.49347(14) 0.0136(6) Uani 1 1 d . . . . .
C43 C 0.6595(2) 0.1695(2) 0.66599(13) 0.0146(6) Uani 1 1 d . . . . .
C37 C 0.5842(2) 0.1328(2) 0.90906(14) 0.0158(6) Uani 1 1 d . . . . .
H37 H 0.631110 0.110158 0.886727 0.019 Uiso 1 1 calc R . . . .
C42 C 0.56337(19) 0.14399(19) 0.66878(13) 0.0135(6) Uani 1 1 d . . . . .
H42 H 0.527905 0.110508 0.633627 0.016 Uiso 1 1 calc R . . . .
C57 C 0.14610(18) 0.1258(2) 0.58415(13) 0.0131(5) Uani 1 1 d . . . . .
C39 C 0.51772(19) 0.2368(2) 0.82910(13) 0.0141(6) Uani 1 1 d . . . . .
C70 C 0.15106(18) 0.62846(18) 0.44518(13) 0.0103(5) Uani 1 1 d . U . . .
C45 C 0.6685(2) 0.2409(2) 0.77208(13) 0.0156(6) Uani 1 1 d . . . . .
C76 C 0.06877(18) 0.73213(19) 0.38281(13) 0.0125(5) Uani 1 1 d . U . . .
C58 C 0.19156(17) 0.21302(18) 0.60338(13) 0.0096(5) Uani 1 1 d . U . . .
C85 C 0.51421(18) 0.38802(18) 0.35337(12) 0.0097(5) Uani 1 1 d . . . . .
C40 C 0.57151(19) 0.21500(19) 0.77399(13) 0.0130(5) Uani 1 1 d . . . . .
C86 C 0.59456(18) 0.44769(19) 0.37714(13) 0.0113(5) Uani 1 1 d . . . . .
C89 C 0.59682(19) 0.34413(19) 0.26428(13) 0.0140(6) Uani 1 1 d . . . . .
H89 H 0.597790 0.308507 0.226193 0.017 Uiso 1 1 calc R . . . .
C75 C 0.02271(18) 0.7526(2) 0.32361(14) 0.0157(6) Uani 1 1 d . . . . .
H75 H 0.001622 0.808849 0.319873 0.019 Uiso 1 1 calc R . . . .
C72 C 0.08503(19) 0.5861(2) 0.33314(14) 0.0146(6) Uani 1 1 d . . . . .
H72 H 0.105130 0.529261 0.335525 0.018 Uiso 1 1 calc R . . . .
C64 C 0.15725(17) 0.47434(19) 0.48945(12) 0.0106(5) Uani 1 1 d . . . . .
C19 C 0.3880(2) 0.2512(2) 1.03936(13) 0.0149(6) Uani 1 1 d . . . . .
C44 C 0.71117(19) 0.2179(2) 0.71765(13) 0.0155(6) Uani 1 1 d . . . . .
H44 H 0.776788 0.235689 0.715939 0.019 Uiso 1 1 calc R . . . .
C6 C 0.3890(2) 0.3237(2) 0.85807(13) 0.0140(6) Uani 1 1 d . . . . .
C2 C 0.5161(2) 0.3964(2) 0.80259(13) 0.0176(6) Uani 1 1 d . . . . .
H2 H 0.568184 0.394049 0.777916 0.021 Uiso 1 1 calc R . . . .
C90 C 0.51512(18) 0.33509(19) 0.29685(12) 0.0113(5) Uani 1 1 d . . . . .
C1 C 0.4708(2) 0.3176(2) 0.82672(13) 0.0149(6) Uani 1 1 d . . . . .
C73 C 0.0392(2) 0.6077(2) 0.27805(14) 0.0194(6) Uani 1 1 d . . . . .
H73 H 0.027338 0.565360 0.242727 0.023 Uiso 1 1 calc R . . . .
C16 C 0.31950(19) 0.3561(2) 0.98738(14) 0.0156(6) Uani 1 1 d . . . . .
C63 C 0.10756(18) 0.47225(19) 0.54719(13) 0.0125(5) Uani 1 1 d . . . . .
H63 H 0.076296 0.518229 0.563329 0.015 Uiso 1 1 calc R . . . .
C53 C 0.18818(18) 0.1737(2) 0.71377(13) 0.0133(6) Uani 1 1 d . . . . .
H53 H 0.203029 0.189855 0.757860 0.016 Uiso 1 1 calc R . . . .
C88 C 0.67687(19) 0.4041(2) 0.28627(13) 0.0136(6) Uani 1 1 d . . . . .
C77 C 0.07723(18) 0.7914(2) 0.43623(14) 0.0143(6) Uani 1 1 d . . . . .
H77 H 0.051076 0.845236 0.433432 0.017 Uiso 1 1 calc R . . . .
C30 C 0.5572(2) 0.1534(2) 1.13589(13) 0.0159(6) Uani 1 1 d . . . . .
C17 C 0.3154(2) 0.3724(2) 1.05603(14) 0.0179(6) Uani 1 1 d . . . . .
H17 H 0.287299 0.418289 1.075530 0.022 Uiso 1 1 calc R . . . .
C27 C 0.4046(2) 0.0458(2) 1.18691(13) 0.0174(6) Uani 1 1 d . . . . .
C56 C 0.12220(19) 0.0652(2) 0.63106(14) 0.0150(6) Uani 1 1 d . . . . .
H56 H 0.090979 0.006740 0.618329 0.018 Uiso 1 1 calc R . . . .
C54 C 0.14272(18) 0.0881(2) 0.69559(14) 0.0148(6) Uani 1 1 d . . . . .
C21 C 0.4661(2) 0.1417(2) 1.10334(13) 0.0152(6) Uani 1 1 d . . . . .
C31 C 0.6354(2) 0.2097(2) 1.11435(14) 0.0183(6) Uani 1 1 d . . . . .
H31 H 0.626699 0.242906 1.077544 0.022 Uiso 1 1 calc R . . . .
C36 C 0.5688(2) 0.1205(2) 0.97110(14) 0.0157(6) Uani 1 1 d . . . . .
H36 H 0.603463 0.088650 0.999952 0.019 Uiso 1 1 calc R . . . .
C22 C 0.3905(2) 0.0878(2) 1.12784(14) 0.0162(6) Uani 1 1 d . . . . .
C81 C 0.2284(2) 0.7405(2) 0.60606(14) 0.0192(6) Uani 1 1 d . . . . .
H81 H 0.264882 0.730810 0.643892 0.023 Uiso 1 1 calc R . . . .
C4 C 0.4149(2) 0.4839(2) 0.85562(14) 0.0182(6) Uani 1 1 d . . . . .
H4 H 0.398236 0.540753 0.866201 0.022 Uiso 1 1 calc R . . . .
C8 C 0.2691(2) 0.4950(2) 0.95046(13) 0.0171(6) Uani 1 1 d . . . . .
C3 C 0.4854(2) 0.4778(2) 0.81442(14) 0.0201(6) Uani 1 1 d . . . . .
H3 H 0.512613 0.529517 0.794386 0.024 Uiso 1 1 calc R . . . .
C79 C 0.1351(2) 0.8344(2) 0.54760(15) 0.0187(6) Uani 1 1 d . . . . .
H79 H 0.107166 0.887316 0.545518 0.022 Uiso 1 1 calc R . . . .
C59 C 0.1245(2) 0.0982(2) 0.51430(14) 0.0173(6) Uani 1 1 d . . . . .
H59A H 0.093822 0.143686 0.492815 0.026 Uiso 1 1 calc GR . . . .
H59B H 0.082670 0.040633 0.509826 0.026 Uiso 1 1 calc GR . . . .
H59C H 0.183010 0.092421 0.494862 0.026 Uiso 1 1 calc GR . . . .
C91 C 0.42930(19) 0.2710(2) 0.27136(13) 0.0163(6) Uani 1 1 d . . . . .
H91A H 0.411930 0.227541 0.303431 0.024 Uiso 1 1 calc GR . . . .
H91B H 0.442794 0.239458 0.232343 0.024 Uiso 1 1 calc GR . . . .
H91C H 0.377289 0.304359 0.261695 0.024 Uiso 1 1 calc GR . . . .
C82 C 0.21747(18) 0.6790(2) 0.55560(14) 0.0145(6) Uani 1 1 d . . . . .
H82 H 0.246350 0.626840 0.558969 0.017 Uiso 1 1 calc R . . . .
C92 C 0.59679(19) 0.5035(2) 0.43818(13) 0.0158(6) Uani 1 1 d . . . . .
H92A H 0.590007 0.464190 0.474068 0.024 Uiso 1 1 calc GR . . . .
H92B H 0.545104 0.538645 0.435504 0.024 Uiso 1 1 calc GR . . . .
H92C H 0.656722 0.543938 0.444749 0.024 Uiso 1 1 calc GR . . . .
C28 C 0.4956(2) 0.0558(2) 1.21790(14) 0.0184(6) Uani 1 1 d . . . . .
H28 H 0.505468 0.026601 1.256457 0.022 Uiso 1 1 calc R . . . .
C51 C 0.2627(2) 0.3285(2) 0.69162(13) 0.0164(6) Uani 1 1 d . . . . .
H51A H 0.306000 0.351860 0.660344 0.025 Uiso 1 1 calc GR . . . .
H51B H 0.298139 0.324227 0.732671 0.025 Uiso 1 1 calc GR . . . .
H51C H 0.216598 0.368966 0.696931 0.025 Uiso 1 1 calc GR . . . .
C7 C 0.31577(19) 0.4147(2) 0.93882(13) 0.0158(6) Uani 1 1 d . . . . .
C34 C 0.6640(2) 0.1168(2) 1.22479(14) 0.0216(6) Uani 1 1 d . . . . .
H34 H 0.674562 0.086127 1.262588 0.026 Uiso 1 1 calc R . . . .
C12 C 0.3147(2) 0.5716(2) 0.98648(14) 0.0195(6) Uani 1 1 d . . . . .
C29 C 0.5706(2) 0.1069(2) 1.19354(14) 0.0175(6) Uani 1 1 d . . . . .
C25 C 0.2408(2) -0.0220(2) 1.17997(16) 0.0256(7) Uani 1 1 d . . . . .
H25 H 0.189746 -0.057431 1.197435 0.031 Uiso 1 1 calc R . . . .
C32 C 0.7229(2) 0.2169(2) 1.14548(15) 0.0220(7) Uani 1 1 d . . . . .
H32 H 0.774325 0.254042 1.129757 0.026 Uiso 1 1 calc R . . . .
C47 C 0.41411(19) 0.1380(2) 0.72333(14) 0.0173(6) Uani 1 1 d . . . . .
H47A H 0.402144 0.098343 0.758552 0.026 Uiso 1 1 calc GR . . . .
H47B H 0.388694 0.106142 0.682852 0.026 Uiso 1 1 calc GR . . . .
H47C H 0.383694 0.190996 0.729619 0.026 Uiso 1 1 calc GR . . . .
C100 C 0.0439(2) 0.3064(2) 0.37889(15) 0.0208(6) Uani 1 1 d . U . . .
H10A H -0.004233 0.310899 0.344321 0.031 Uiso 1 1 calc GR . . . .
H10B H 0.022292 0.325217 0.419643 0.031 Uiso 1 1 calc GR . . . .
H10C H 0.055423 0.244327 0.380507 0.031 Uiso 1 1 calc GR . . . .
C33 C 0.7370(2) 0.1689(2) 1.20139(15) 0.0242(7) Uani 1 1 d . . . . .
H33 H 0.798147 0.173503 1.222450 0.029 Uiso 1 1 calc R . . . .
C80 C 0.1854(2) 0.8190(2) 0.60210(15) 0.0212(6) Uani 1 1 d . . . . .
H80 H 0.191944 0.860796 0.637678 0.025 Uiso 1 1 calc R . . . .
C23 C 0.2988(2) 0.0687(2) 1.09446(14) 0.0205(6) Uani 1 1 d . . . . .
H23 H 0.288002 0.093036 1.054073 0.025 Uiso 1 1 calc R . . . .
C18 C 0.3583(2) 0.3111(2) 1.08713(13) 0.0182(6) Uani 1 1 d . . . . .
H18 H 0.367493 0.307736 1.132126 0.022 Uiso 1 1 calc R . . . .
C74 C 0.0089(2) 0.6923(2) 0.27271(14) 0.0200(6) Uani 1 1 d . . . . .
H74 H -0.021016 0.706914 0.233600 0.024 Uiso 1 1 calc R . . . .
C14 C 0.4162(2) 0.5808(2) 1.01227(15) 0.0240(7) Uani 1 1 d . . . . .
H14A H 0.455012 0.569138 0.977506 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.422620 0.537720 1.045295 0.036 Uiso 1 1 calc GR . . . .
H14C H 0.436917 0.641715 1.030727 0.036 Uiso 1 1 calc GR . . . .
C49 C 0.3013(3) 0.0517(2) 0.89850(17) 0.0278(7) Uani 1 1 d . . . . .
H49A H 0.362675 0.034194 0.909910 0.042 Uiso 1 1 calc GR . . . .
H49B H 0.296294 0.064455 0.853133 0.042 Uiso 1 1 calc GR . . . .
H49C H 0.251566 0.002865 0.906671 0.042 Uiso 1 1 calc GR . . . .
C24 C 0.2273(2) 0.0165(2) 1.11980(16) 0.0258(7) Uani 1 1 d . . . . .
H24 H 0.167196 0.005375 1.096986 0.031 Uiso 1 1 calc R . . . .
C93 C 0.7644(2) 0.4139(2) 0.25111(16) 0.0239(7) Uani 1 1 d . . . . .
H93A H 0.807226 0.467405 0.268164 0.036 Uiso 1 1 calc GR . . . .
H93B H 0.747891 0.419733 0.205580 0.036 Uiso 1 1 calc GR . . . .
H93C H 0.795263 0.360979 0.256654 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.3277(2) -0.0077(2) 1.21233(14) 0.0204(6) Uani 1 1 d . . . . .
H26 H 0.336864 -0.033642 1.252272 0.024 Uiso 1 1 calc R . . . .
B1 B 0.2065(2) 0.3643(2) 0.41360(14) 0.0103(6) Uani 1 1 d . U . . .
C48 C 0.7061(2) 0.1436(2) 0.60753(14) 0.0236(7) Uani 1 1 d . . . . .
H48A H 0.714746 0.194507 0.579959 0.035 Uiso 1 1 calc GR . . . .
H48B H 0.666414 0.092758 0.584085 0.035 Uiso 1 1 calc GR . . . .
H48C H 0.767319 0.126881 0.620612 0.035 Uiso 1 1 calc GR . . . .
C13 C 0.2647(3) 0.6413(2) 0.99907(15) 0.0251(7) Uani 1 1 d . . . . .
H13 H 0.295604 0.692987 1.023387 0.030 Uiso 1 1 calc R . . . .
C55 C 0.1169(2) 0.0206(2) 0.74543(16) 0.0258(7) Uani 1 1 d . . . . .
H55A H 0.174238 0.008065 0.768913 0.039 Uiso 1 1 calc GR . . . .
H55B H 0.082777 -0.034908 0.724309 0.039 Uiso 1 1 calc GR . . . .
H55C H 0.077131 0.045124 0.775219 0.039 Uiso 1 1 calc GR . . . .
C46 C 0.7290(2) 0.2911(2) 0.82769(15) 0.0238(7) Uani 1 1 d . . . . .
H46A H 0.750412 0.248261 0.857031 0.036 Uiso 1 1 calc GR . . . .
H46B H 0.692224 0.329871 0.850250 0.036 Uiso 1 1 calc GR . . . .
H46C H 0.783428 0.327736 0.811800 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.1280(2) 0.5625(3) 0.94030(17) 0.0310(8) Uani 1 1 d . . . . .
H10 H 0.064342 0.559645 0.924264 0.037 Uiso 1 1 calc R . . . .
C9 C 0.1750(2) 0.4913(2) 0.92611(15) 0.0251(7) Uani 1 1 d . . . . .
B2 B 0.3534(2) 0.2099(2) 0.92478(15) 0.0141(6) Uani 1 1 d . . . . .
C11 C 0.1712(3) 0.6375(3) 0.97717(16) 0.0310(8) Uani 1 1 d . . . . .
C50 C 0.1255(2) 0.4108(3) 0.88683(19) 0.0356(9) Uani 1 1 d . . . . .
H50A H 0.122298 0.357989 0.912638 0.053 Uiso 1 1 calc GR . . . .
H50B H 0.160197 0.401260 0.849449 0.053 Uiso 1 1 calc GR . . . .
H50C H 0.061853 0.420428 0.872749 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.1177(4) 0.7125(3) 0.9935(2) 0.0544(13) Uani 1 1 d . . . . .
H15A H 0.161643 0.768518 1.001413 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.084694 0.698829 1.031792 0.082 Uiso 1 1 calc GR . . . .
H15C H 0.072052 0.718945 0.957754 0.082 Uiso 1 1 calc GR . . . .


_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
O3 C99 1.366(3) . ?
O3 B1 1.430(4) . ?
O2 C6 1.358(4) . ?
O2 B2 1.424(4) . ?
O4 C100 1.419(3) . ?
O4 B1 1.430(3) . ?
O1 C49 1.421(4) . ?
O1 B2 1.435(4) . ?
N2 C61 1.397(3) . ?
N2 C64 1.364(4) . ?
N2 B1 1.544(4) . ?
N1 C69 1.389(3) . ?
N1 C66 1.356(4) . ?
N1 B1 1.525(4) . ?
N4 C19 1.363(4) . ?
N4 C16 1.388(4) . ?
N4 B2 1.525(4) . ?
N3 C35 1.363(4) . ?
N3 C38 1.388(4) . ?
N3 B2 1.539(4) . ?
C61 C62 1.461(4) . ?
C61 C60 1.383(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.357(4) . ?
C60 C98 1.482(4) . ?
C60 C58 1.498(4) . ?
C98 C99 1.408(4) . ?
C98 C97 1.410(4) . ?
C67 H67 0.9500 . ?
C67 C66 1.453(4) . ?
C67 C68 1.358(4) . ?
C65 C66 1.417(4) . ?
C65 C70 1.485(4) . ?
C65 C64 1.417(4) . ?
C95 H95 0.9500 . ?
C95 C96 1.387(4) . ?
C95 C94 1.409(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.397(4) . ?
C94 C99 1.401(4) . ?
C94 C84 1.478(4) . ?
C41 C42 1.390(4) . ?
C41 C40 1.410(4) . ?
C41 C47 1.502(4) . ?
C35 C20 1.414(4) . ?
C35 C36 1.459(4) . ?
C38 C37 1.463(4) . ?
C38 C39 1.372(4) . ?
C71 C70 1.420(4) . ?
C71 C76 1.430(4) . ?
C71 C72 1.437(4) . ?
C97 H97 0.9500 . ?
C69 C68 1.462(4) . ?
C69 C84 1.384(4) . ?
C68 H68 0.9500 . ?
C20 C19 1.415(4) . ?
C20 C21 1.492(4) . ?
C84 C85 1.497(3) . ?
C83 C78 1.437(4) . ?
C83 C70 1.418(4) . ?
C83 C82 1.432(4) . ?
C87 H87 0.9500 . ?
C87 C86 1.392(4) . ?
C87 C88 1.392(4) . ?
C5 C6 1.418(4) . ?
C5 C4 1.406(4) . ?
C5 C7 1.478(4) . ?
C52 C58 1.401(4) . ?
C52 C53 1.405(4) . ?
C52 C51 1.506(4) . ?
C78 C77 1.391(4) . ?
C78 C79 1.425(4) . ?
C43 C42 1.391(4) . ?
C43 C44 1.389(4) . ?
C43 C48 1.510(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.355(4) . ?
C42 H42 0.9500 . ?
C57 C58 1.413(4) . ?
C57 C56 1.399(4) . ?
C57 C59 1.508(4) . ?
C39 C40 1.496(4) . ?
C39 C1 1.485(4) . ?
C45 C40 1.401(4) . ?
C45 C44 1.396(4) . ?
C45 C46 1.513(4) . ?
C76 C75 1.435(4) . ?
C76 C77 1.396(4) . ?
C85 C86 1.406(4) . ?
C85 C90 1.409(4) . ?
C86 C92 1.504(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.400(4) . ?
C89 C88 1.396(4) . ?
C75 H75 0.9500 . ?
C75 C74 1.362(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.367(4) . ?
C64 C63 1.455(4) . ?
C19 C18 1.457(4) . ?
C44 H44 0.9500 . ?
C6 C1 1.408(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.403(4) . ?
C2 C3 1.390(5) . ?
C90 C91 1.505(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.420(5) . ?
C16 C17 1.462(4) . ?
C16 C7 1.381(4) . ?
C63 H63 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.387(4) . ?
C88 C93 1.504(4) . ?
C77 H77 0.9500 . ?
C30 C21 1.422(4) . ?
C30 C31 1.422(4) . ?
C30 C29 1.440(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.354(5) . ?
C27 C22 1.432(4) . ?
C27 C28 1.409(4) . ?
C27 C26 1.423(4) . ?
C56 H56 0.9500 . ?
C56 C54 1.386(4) . ?
C54 C55 1.519(4) . ?
C21 C22 1.404(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(4) . ?
C36 H36 0.9500 . ?
C22 C23 1.437(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.368(4) . ?
C81 C80 1.424(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.397(4) . ?
C8 C7 1.497(4) . ?
C8 C12 1.407(4) . ?
C8 C9 1.410(4) . ?
C3 H3 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.358(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C82 H82 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.377(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C29 1.442(4) . ?
C34 C33 1.354(5) . ?
C12 C14 1.511(4) . ?
C12 C13 1.393(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.426(5) . ?
C25 C26 1.367(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.424(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C33 H33 0.9500 . ?
C80 H80 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.358(5) . ?
C18 H18 0.9500 . ?
C74 H74 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C24 H24 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C26 H26 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C11 1.388(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.391(5) . ?
C10 C11 1.388(5) . ?
C9 C50 1.501(5) . ?
C11 C15 1.508(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C99 O3 B1 111.0(2) . . ?
C6 O2 B2 110.5(2) . . ?
C100 O4 B1 117.0(2) . . ?
C49 O1 B2 116.5(2) . . ?
C61 N2 B1 130.4(2) . . ?
C64 N2 C61 110.7(2) . . ?
C64 N2 B1 116.8(2) . . ?
C69 N1 B1 131.0(2) . . ?
C66 N1 C69 111.0(2) . . ?
C66 N1 B1 117.3(2) . . ?
C19 N4 C16 111.0(2) . . ?
C19 N4 B2 116.8(3) . . ?
C16 N4 B2 131.5(2) . . ?
C35 N3 C38 111.1(2) . . ?
C35 N3 B2 116.2(2) . . ?
C38 N3 B2 129.5(2) . . ?
N2 C61 C62 105.1(2) . . ?
C60 C61 N2 122.8(2) . . ?
C60 C61 C62 130.4(3) . . ?
C61 C62 H62 125.6 . . ?
C63 C62 C61 108.7(2) . . ?
C63 C62 H62 125.6 . . ?
C61 C60 C98 120.4(2) . . ?
C61 C60 C58 121.7(2) . . ?
C98 C60 C58 117.6(2) . . ?
C99 C98 C60 122.6(2) . . ?
C99 C98 C97 116.8(2) . . ?
C97 C98 C60 119.4(2) . . ?
C66 C67 H67 125.9 . . ?
C68 C67 H67 125.9 . . ?
C68 C67 C66 108.2(3) . . ?
C66 C65 C70 119.4(2) . . ?
C64 C65 C66 117.1(3) . . ?
C64 C65 C70 123.5(2) . . ?
C96 C95 H95 119.8 . . ?
C96 C95 C94 120.4(2) . . ?
C94 C95 H95 119.8 . . ?
C95 C96 H96 119.5 . . ?
C95 C96 C97 120.9(3) . . ?
C97 C96 H96 119.5 . . ?
C95 C94 C84 119.2(2) . . ?
C99 C94 C95 116.7(3) . . ?
C99 C94 C84 123.1(3) . . ?
C42 C41 C40 118.7(3) . . ?
C42 C41 C47 120.3(2) . . ?
C40 C41 C47 120.9(2) . . ?
N3 C35 C20 118.2(3) . . ?
N3 C35 C36 106.7(2) . . ?
C20 C35 C36 134.9(3) . . ?
N3 C38 C37 105.3(2) . . ?
C39 C38 N3 122.3(3) . . ?
C39 C38 C37 130.8(3) . . ?
C70 C71 C76 119.9(3) . . ?
C70 C71 C72 122.0(3) . . ?
C76 C71 C72 118.1(2) . . ?
O3 C99 C98 118.5(2) . . ?
O3 C99 C94 119.0(2) . . ?
C94 C99 C98 122.5(2) . . ?
C98 C97 H97 120.0 . . ?
C96 C97 C98 120.1(3) . . ?
C96 C97 H97 120.0 . . ?
N1 C69 C68 105.3(2) . . ?
C84 C69 N1 123.3(2) . . ?
C84 C69 C68 129.0(2) . . ?
N1 C66 C67 106.6(2) . . ?
N1 C66 C65 119.7(2) . . ?
C65 C66 C67 133.2(3) . . ?
C67 C68 C69 108.0(2) . . ?
C67 C68 H68 126.0 . . ?
C69 C68 H68 126.0 . . ?
C35 C20 C19 117.3(3) . . ?
C35 C20 C21 122.7(3) . . ?
C19 C20 C21 120.0(2) . . ?
C94 C84 C85 120.2(2) . . ?
C69 C84 C94 120.9(2) . . ?
C69 C84 C85 117.8(2) . . ?
C70 C83 C78 120.2(2) . . ?
C70 C83 C82 121.9(3) . . ?
C82 C83 C78 117.9(3) . . ?
C86 C87 H87 118.6 . . ?
C88 C87 H87 118.6 . . ?
C88 C87 C86 122.8(3) . . ?
C6 C5 C7 122.1(3) . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 C7 120.5(3) . . ?
C58 C52 C53 119.2(3) . . ?
C58 C52 C51 122.2(3) . . ?
C53 C52 C51 118.5(2) . . ?
C77 C78 C83 119.6(3) . . ?
C77 C78 C79 121.5(3) . . ?
C79 C78 C83 118.9(3) . . ?
C42 C43 C48 119.9(3) . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 C48 121.1(3) . . ?
C38 C37 H37 125.7 . . ?
C36 C37 C38 108.6(3) . . ?
C36 C37 H37 125.7 . . ?
C41 C42 C43 121.6(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C58 C57 C59 120.6(3) . . ?
C56 C57 C58 118.8(3) . . ?
C56 C57 C59 120.6(3) . . ?
C38 C39 C40 121.0(3) . . ?
C38 C39 C1 120.7(2) . . ?
C1 C39 C40 118.2(3) . . ?
C71 C70 C65 118.2(2) . . ?
C83 C70 C65 122.7(2) . . ?
C83 C70 C71 119.1(3) . . ?
C40 C45 C46 122.2(3) . . ?
C44 C45 C40 119.0(3) . . ?
C44 C45 C46 118.8(3) . . ?
C71 C76 C75 119.3(3) . . ?
C77 C76 C71 120.0(3) . . ?
C77 C76 C75 120.6(3) . . ?
C52 C58 C60 124.1(2) . . ?
C52 C58 C57 119.9(3) . . ?
C57 C58 C60 115.9(2) . . ?
C86 C85 C84 121.6(2) . . ?
C86 C85 C90 120.5(2) . . ?
C90 C85 C84 117.9(2) . . ?
C41 C40 C39 115.6(2) . . ?
C45 C40 C41 120.4(2) . . ?
C45 C40 C39 123.9(3) . . ?
C87 C86 C85 118.3(2) . . ?
C87 C86 C92 119.8(2) . . ?
C85 C86 C92 121.9(2) . . ?
C90 C89 H89 119.1 . . ?
C88 C89 H89 119.1 . . ?
C88 C89 C90 121.8(3) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 C76 120.7(3) . . ?
C74 C75 H75 119.6 . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.6(3) . . ?
C73 C72 H72 119.7 . . ?
N2 C64 C65 118.3(2) . . ?
N2 C64 C63 107.0(2) . . ?
C65 C64 C63 134.3(3) . . ?
N4 C19 C20 119.3(2) . . ?
N4 C19 C18 106.6(3) . . ?
C20 C19 C18 133.5(3) . . ?
C43 C44 C45 121.2(3) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
O2 C6 C5 119.0(3) . . ?
O2 C6 C1 119.2(3) . . ?
C1 C6 C5 121.8(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.7(3) . . ?
C85 C90 C91 120.6(2) . . ?
C89 C90 C85 118.8(2) . . ?
C89 C90 C91 120.6(2) . . ?
C6 C1 C39 122.0(3) . . ?
C2 C1 C39 120.0(3) . . ?
C2 C1 C6 117.1(3) . . ?
C72 C73 H73 119.4 . . ?
C72 C73 C74 121.1(3) . . ?
C74 C73 H73 119.4 . . ?
N4 C16 C17 105.2(2) . . ?
C7 C16 N4 123.0(3) . . ?
C7 C16 C17 129.3(3) . . ?
C62 C63 C64 107.8(2) . . ?
C62 C63 H63 126.1 . . ?
C64 C63 H63 126.1 . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.5(3) . . ?
C54 C53 H53 119.3 . . ?
C87 C88 C89 117.8(2) . . ?
C87 C88 C93 120.6(3) . . ?
C89 C88 C93 121.7(3) . . ?
C78 C77 C76 121.1(3) . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C21 C30 C29 118.5(3) . . ?
C31 C30 C21 122.9(3) . . ?
C31 C30 C29 118.6(3) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 C16 108.5(3) . . ?
C18 C17 H17 125.7 . . ?
C28 C27 C22 119.0(3) . . ?
C28 C27 C26 121.0(3) . . ?
C26 C27 C22 119.9(3) . . ?
C57 C56 H56 119.0 . . ?
C54 C56 C57 121.9(3) . . ?
C54 C56 H56 119.0 . . ?
C53 C54 C55 120.6(3) . . ?
C56 C54 C53 118.7(3) . . ?
C56 C54 C55 120.8(3) . . ?
C30 C21 C20 121.2(3) . . ?
C22 C21 C20 118.2(3) . . ?
C22 C21 C30 120.6(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(3) . . ?
C32 C31 H31 119.3 . . ?
C35 C36 H36 126.1 . . ?
C37 C36 C35 107.9(3) . . ?
C37 C36 H36 126.1 . . ?
C27 C22 C23 117.4(3) . . ?
C21 C22 C27 119.9(3) . . ?
C21 C22 C23 122.7(3) . . ?
C82 C81 H81 119.9 . . ?
C82 C81 C80 120.2(3) . . ?
C80 C81 H81 119.9 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C12 C8 C7 122.3(3) . . ?
C12 C8 C9 119.6(3) . . ?
C9 C8 C7 118.1(3) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C78 C79 H79 119.3 . . ?
C80 C79 C78 121.4(3) . . ?
C80 C79 H79 119.3 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C83 C82 H82 119.3 . . ?
C81 C82 C83 121.3(3) . . ?
C81 C82 H82 119.3 . . ?
C86 C92 H92A 109.5 . . ?
C86 C92 H92B 109.5 . . ?
C86 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C5 C7 C8 120.2(3) . . ?
C16 C7 C5 121.6(3) . . ?
C16 C7 C8 117.5(3) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C29 121.4(3) . . ?
C8 C12 C14 122.2(3) . . ?
C13 C12 C8 119.1(3) . . ?
C13 C12 C14 118.7(3) . . ?
C30 C29 C34 117.9(3) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 C34 121.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C26 C25 C24 119.5(3) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C100 H10A 109.5 . . ?
O4 C100 H10B 109.5 . . ?
O4 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C81 C80 H80 119.9 . . ?
C79 C80 C81 120.2(3) . . ?
C79 C80 H80 119.9 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C19 C18 H18 126.1 . . ?
C17 C18 C19 107.9(3) . . ?
C17 C18 H18 126.1 . . ?
C75 C74 C73 120.1(3) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C49 H49A 109.5 . . ?
O1 C49 H49B 109.5 . . ?
O1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.3 . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
O3 B1 N2 110.2(2) . . ?
O3 B1 N1 111.9(2) . . ?
O4 B1 O3 112.6(2) . . ?
O4 B1 N2 113.5(2) . . ?
O4 B1 N1 109.0(2) . . ?
N1 B1 N2 98.9(2) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C12 C13 H13 119.0 . . ?
C11 C13 C12 122.0(3) . . ?
C11 C13 H13 119.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C11 C10 C9 122.0(3) . . ?
C8 C9 C50 120.4(3) . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 C50 120.5(3) . . ?
O2 B2 O1 112.8(2) . . ?
O2 B2 N4 111.3(3) . . ?
O2 B2 N3 111.4(2) . . ?
O1 B2 N4 109.4(2) . . ?
O1 B2 N3 112.6(3) . . ?
N4 B2 N3 98.5(2) . . ?
C13 C11 C15 120.9(4) . . ?
C10 C11 C13 118.1(3) . . ?
C10 C11 C15 120.9(4) . . ?
C9 C50 H50A 109.5 . . ?
C9 C50 H50B 109.5 . . ?
C9 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
O2 C6 C1 C39 -29.5(4) . . . . ?
O2 C6 C1 C2 161.6(2) . . . . ?
N2 C61 C62 C63 -6.1(3) . . . . ?
N2 C61 C60 C98 14.0(4) . . . . ?
N2 C61 C60 C58 -172.6(2) . . . . ?
N2 C64 C63 C62 3.7(3) . . . . ?
N1 C69 C68 C67 7.0(3) . . . . ?
N1 C69 C84 C94 -13.9(4) . . . . ?
N1 C69 C84 C85 177.7(2) . . . . ?
N4 C19 C18 C17 -3.3(3) . . . . ?
N4 C16 C17 C18 6.9(3) . . . . ?
N4 C16 C7 C5 -12.8(4) . . . . ?
N4 C16 C7 C8 176.6(3) . . . . ?
N3 C35 C20 C19 -10.9(4) . . . . ?
N3 C35 C20 C21 169.5(3) . . . . ?
N3 C35 C36 C37 3.6(3) . . . . ?
N3 C38 C37 C36 -5.2(3) . . . . ?
N3 C38 C39 C40 -170.9(3) . . . . ?
N3 C38 C39 C1 13.1(4) . . . . ?
C61 N2 C64 C65 165.7(2) . . . . ?
C61 N2 C64 C63 -7.8(3) . . . . ?
C61 N2 B1 O3 -22.3(4) . . . . ?
C61 N2 B1 O4 105.0(3) . . . . ?
C61 N2 B1 N1 -139.7(3) . . . . ?
C61 C62 C63 C64 1.5(3) . . . . ?
C61 C60 C98 C99 -32.0(4) . . . . ?
C61 C60 C98 C97 134.8(3) . . . . ?
C61 C60 C58 C52 -76.8(4) . . . . ?
C61 C60 C58 C57 106.2(3) . . . . ?
C62 C61 C60 C98 -148.7(3) . . . . ?
C62 C61 C60 C58 24.7(4) . . . . ?
C60 C61 C62 C63 158.9(3) . . . . ?
C60 C98 C99 O3 -29.6(4) . . . . ?
C60 C98 C99 C94 149.8(3) . . . . ?
C60 C98 C97 C96 -162.8(3) . . . . ?
C98 C60 C58 C52 96.8(3) . . . . ?
C98 C60 C58 C57 -80.2(3) . . . . ?
C65 C64 C63 C62 -168.3(3) . . . . ?
C95 C96 C97 C98 5.7(4) . . . . ?
C95 C94 C99 O3 -162.0(2) . . . . ?
C95 C94 C99 C98 18.6(4) . . . . ?
C95 C94 C84 C69 -137.5(3) . . . . ?
C95 C94 C84 C85 30.7(4) . . . . ?
C96 C95 C94 C99 -7.4(4) . . . . ?
C96 C95 C94 C84 160.9(3) . . . . ?
C94 C95 C96 C97 -4.3(4) . . . . ?
C94 C84 C85 C86 -89.1(3) . . . . ?
C94 C84 C85 C90 92.2(3) . . . . ?
C35 N3 C38 C37 7.7(3) . . . . ?
C35 N3 C38 C39 -159.3(3) . . . . ?
C35 N3 B2 O2 177.3(2) . . . . ?
C35 N3 B2 O1 -54.8(3) . . . . ?
C35 N3 B2 N4 60.4(3) . . . . ?
C35 C20 C19 N4 14.2(4) . . . . ?
C35 C20 C19 C18 -156.0(3) . . . . ?
C35 C20 C21 C30 64.2(4) . . . . ?
C35 C20 C21 C22 -115.4(3) . . . . ?
C38 N3 C35 C20 168.1(3) . . . . ?
C38 N3 C35 C36 -7.1(3) . . . . ?
C38 N3 B2 O2 -25.2(4) . . . . ?
C38 N3 B2 O1 102.7(3) . . . . ?
C38 N3 B2 N4 -142.1(3) . . . . ?
C38 C37 C36 C35 1.0(3) . . . . ?
C38 C39 C40 C41 99.7(3) . . . . ?
C38 C39 C40 C45 -81.0(4) . . . . ?
C38 C39 C1 C6 -32.5(4) . . . . ?
C38 C39 C1 C2 136.0(3) . . . . ?
C71 C76 C75 C74 2.1(4) . . . . ?
C71 C76 C77 C78 3.6(4) . . . . ?
C71 C72 C73 C74 0.5(4) . . . . ?
C99 O3 B1 O4 177.8(2) . . . . ?
C99 O3 B1 N2 -54.4(3) . . . . ?
C99 O3 B1 N1 54.6(3) . . . . ?
C99 C98 C97 C96 4.7(4) . . . . ?
C99 C94 C84 C69 30.1(4) . . . . ?
C99 C94 C84 C85 -161.8(2) . . . . ?
C97 C98 C99 O3 163.3(2) . . . . ?
C97 C98 C99 C94 -17.3(4) . . . . ?
C69 N1 C66 C67 8.7(3) . . . . ?
C69 N1 C66 C65 -164.3(2) . . . . ?
C69 N1 B1 O3 18.6(4) . . . . ?
C69 N1 B1 O4 -106.5(3) . . . . ?
C69 N1 B1 N2 134.8(3) . . . . ?
C69 C84 C85 C86 79.4(3) . . . . ?
C69 C84 C85 C90 -99.3(3) . . . . ?
C66 N1 C69 C68 -9.8(3) . . . . ?
C66 N1 C69 C84 154.0(2) . . . . ?
C66 N1 B1 O3 -171.9(2) . . . . ?
C66 N1 B1 O4 62.9(3) . . . . ?
C66 N1 B1 N2 -55.8(3) . . . . ?
C66 C67 C68 C69 -1.9(3) . . . . ?
C66 C65 C70 C71 64.9(3) . . . . ?
C66 C65 C70 C83 -114.3(3) . . . . ?
C66 C65 C64 N2 -11.1(4) . . . . ?
C66 C65 C64 C63 160.2(3) . . . . ?
C68 C67 C66 N1 -4.0(3) . . . . ?
C68 C67 C66 C65 167.7(3) . . . . ?
C68 C69 C84 C94 145.8(3) . . . . ?
C68 C69 C84 C85 -22.6(4) . . . . ?
C20 C35 C36 C37 -170.4(3) . . . . ?
C20 C19 C18 C17 167.7(3) . . . . ?
C20 C21 C22 C27 -179.0(3) . . . . ?
C20 C21 C22 C23 4.2(4) . . . . ?
C84 C94 C99 O3 30.2(4) . . . . ?
C84 C94 C99 C98 -149.2(3) . . . . ?
C84 C69 C68 C67 -155.6(3) . . . . ?
C84 C85 C86 C87 -178.2(3) . . . . ?
C84 C85 C86 C92 2.9(4) . . . . ?
C84 C85 C90 C89 177.7(3) . . . . ?
C84 C85 C90 C91 -1.4(4) . . . . ?
C83 C78 C77 C76 0.3(4) . . . . ?
C83 C78 C79 C80 2.0(4) . . . . ?
C5 C6 C1 C39 150.3(3) . . . . ?
C5 C6 C1 C2 -18.6(4) . . . . ?
C5 C4 C3 C2 -5.4(5) . . . . ?
C52 C53 C54 C56 0.5(4) . . . . ?
C52 C53 C54 C55 179.9(3) . . . . ?
C78 C83 C70 C65 -177.6(2) . . . . ?
C78 C83 C70 C71 3.2(4) . . . . ?
C78 C83 C82 C81 2.1(4) . . . . ?
C78 C79 C80 C81 0.4(5) . . . . ?
C37 C38 C39 C40 25.8(5) . . . . ?
C37 C38 C39 C1 -150.2(3) . . . . ?
C42 C41 C40 C39 179.8(3) . . . . ?
C42 C41 C40 C45 0.6(4) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
C57 C56 C54 C53 0.1(4) . . . . ?
C57 C56 C54 C55 -179.3(3) . . . . ?
C39 C38 C37 C36 160.2(3) . . . . ?
C70 C65 C66 N1 -168.7(2) . . . . ?
C70 C65 C66 C67 20.5(4) . . . . ?
C70 C65 C64 N2 171.6(2) . . . . ?
C70 C65 C64 C63 -17.0(5) . . . . ?
C70 C71 C76 C75 178.3(2) . . . . ?
C70 C71 C76 C77 -4.0(4) . . . . ?
C70 C71 C72 C73 -179.6(3) . . . . ?
C70 C83 C78 C77 -3.7(4) . . . . ?
C70 C83 C78 C79 178.6(3) . . . . ?
C70 C83 C82 C81 -179.7(3) . . . . ?
C76 C71 C70 C65 -178.6(2) . . . . ?
C76 C71 C70 C83 0.6(4) . . . . ?
C76 C71 C72 C73 2.2(4) . . . . ?
C76 C75 C74 C73 0.7(4) . . . . ?
C58 C60 C98 C99 154.4(3) . . . . ?
C58 C60 C98 C97 -38.8(4) . . . . ?
C58 C52 C53 C54 -0.5(4) . . . . ?
C58 C57 C56 C54 -0.7(4) . . . . ?
C40 C41 C42 C43 -0.8(4) . . . . ?
C40 C39 C1 C6 151.4(3) . . . . ?
C40 C39 C1 C2 -40.0(4) . . . . ?
C40 C45 C44 C43 -0.5(5) . . . . ?
C86 C87 C88 C89 -2.4(4) . . . . ?
C86 C87 C88 C93 179.2(3) . . . . ?
C86 C85 C90 C89 -1.1(4) . . . . ?
C86 C85 C90 C91 179.9(3) . . . . ?
C75 C76 C77 C78 -178.8(3) . . . . ?
C72 C71 C70 C65 3.3(4) . . . . ?
C72 C71 C70 C83 -177.6(2) . . . . ?
C72 C71 C76 C75 -3.5(4) . . . . ?
C72 C71 C76 C77 174.2(2) . . . . ?
C72 C73 C74 C75 -2.1(4) . . . . ?
C64 N2 C61 C62 8.6(3) . . . . ?
C64 N2 C61 C60 -157.8(2) . . . . ?
C64 N2 B1 O3 176.0(2) . . . . ?
C64 N2 B1 O4 -56.7(3) . . . . ?
C64 N2 B1 N1 58.6(3) . . . . ?
C64 C65 C66 N1 14.0(4) . . . . ?
C64 C65 C66 C67 -156.8(3) . . . . ?
C64 C65 C70 C71 -117.9(3) . . . . ?
C64 C65 C70 C83 62.9(4) . . . . ?
C19 N4 C16 C17 -9.2(3) . . . . ?
C19 N4 C16 C7 154.5(3) . . . . ?
C19 N4 B2 O2 -174.0(2) . . . . ?
C19 N4 B2 O1 60.7(3) . . . . ?
C19 N4 B2 N3 -57.0(3) . . . . ?
C19 C20 C21 C30 -115.4(3) . . . . ?
C19 C20 C21 C22 65.0(4) . . . . ?
C44 C43 C42 C41 0.4(5) . . . . ?
C44 C45 C40 C41 0.1(4) . . . . ?
C44 C45 C40 C39 -179.1(3) . . . . ?
C6 O2 B2 O1 179.9(2) . . . . ?
C6 O2 B2 N4 56.5(3) . . . . ?
C6 O2 B2 N3 -52.3(3) . . . . ?
C6 C5 C4 C3 -7.0(4) . . . . ?
C6 C5 C7 C16 29.0(4) . . . . ?
C6 C5 C7 C8 -160.6(3) . . . . ?
C90 C85 C86 C87 0.5(4) . . . . ?
C90 C85 C86 C92 -178.4(3) . . . . ?
C90 C89 C88 C87 1.8(4) . . . . ?
C90 C89 C88 C93 -179.8(3) . . . . ?
C1 C39 C40 C41 -84.2(3) . . . . ?
C1 C39 C40 C45 95.0(3) . . . . ?
C1 C2 C3 C4 6.2(4) . . . . ?
C16 N4 C19 C20 -164.6(3) . . . . ?
C16 N4 C19 C18 7.9(3) . . . . ?
C16 N4 B2 O2 17.3(4) . . . . ?
C16 N4 B2 O1 -108.0(3) . . . . ?
C16 N4 B2 N3 134.3(3) . . . . ?
C16 C17 C18 C19 -2.3(3) . . . . ?
C53 C52 C58 C60 -177.0(2) . . . . ?
C53 C52 C58 C57 -0.1(4) . . . . ?
C88 C87 C86 C85 1.3(4) . . . . ?
C88 C87 C86 C92 -179.7(3) . . . . ?
C88 C89 C90 C85 -0.1(4) . . . . ?
C88 C89 C90 C91 178.9(3) . . . . ?
C77 C78 C79 C80 -175.6(3) . . . . ?
C77 C76 C75 C74 -175.6(3) . . . . ?
C30 C21 C22 C27 1.5(4) . . . . ?
C30 C21 C22 C23 -175.4(3) . . . . ?
C30 C31 C32 C33 -1.2(5) . . . . ?
C17 C16 C7 C5 146.7(3) . . . . ?
C17 C16 C7 C8 -24.0(4) . . . . ?
C27 C22 C23 C24 3.3(5) . . . . ?
C27 C28 C29 C30 1.3(4) . . . . ?
C27 C28 C29 C34 -179.5(3) . . . . ?
C56 C57 C58 C60 177.8(2) . . . . ?
C56 C57 C58 C52 0.7(4) . . . . ?
C21 C20 C19 N4 -166.2(3) . . . . ?
C21 C20 C19 C18 23.6(5) . . . . ?
C21 C30 C31 C32 -177.6(3) . . . . ?
C21 C30 C29 C28 -3.0(4) . . . . ?
C21 C30 C29 C34 177.8(3) . . . . ?
C21 C22 C23 C24 -179.8(3) . . . . ?
C31 C30 C21 C20 2.6(4) . . . . ?
C31 C30 C21 C22 -177.8(3) . . . . ?
C31 C30 C29 C28 176.4(3) . . . . ?
C31 C30 C29 C34 -2.8(4) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C36 C35 C20 C19 162.6(3) . . . . ?
C36 C35 C20 C21 -16.9(5) . . . . ?
C22 C27 C28 C29 1.8(4) . . . . ?
C22 C27 C26 C25 2.3(5) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C4 C5 C6 O2 -160.9(2) . . . . ?
C4 C5 C6 C1 19.3(4) . . . . ?
C4 C5 C7 C16 -138.6(3) . . . . ?
C4 C5 C7 C8 31.7(4) . . . . ?
C8 C12 C13 C11 0.0(5) . . . . ?
C3 C2 C1 C39 -163.6(3) . . . . ?
C3 C2 C1 C6 5.5(4) . . . . ?
C79 C78 C77 C76 177.8(3) . . . . ?
C59 C57 C58 C60 -1.6(4) . . . . ?
C59 C57 C58 C52 -178.8(2) . . . . ?
C59 C57 C56 C54 178.8(3) . . . . ?
C82 C83 C78 C77 174.5(2) . . . . ?
C82 C83 C78 C79 -3.2(4) . . . . ?
C82 C83 C70 C65 4.3(4) . . . . ?
C82 C83 C70 C71 -174.9(2) . . . . ?
C82 C81 C80 C79 -1.6(5) . . . . ?
C28 C27 C22 C21 -3.1(4) . . . . ?
C28 C27 C22 C23 173.9(3) . . . . ?
C28 C27 C26 C25 -175.6(3) . . . . ?
C51 C52 C58 C60 1.9(4) . . . . ?
C51 C52 C58 C57 178.8(2) . . . . ?
C51 C52 C53 C54 -179.5(2) . . . . ?
C7 C5 C6 O2 31.0(4) . . . . ?
C7 C5 C6 C1 -148.8(3) . . . . ?
C7 C5 C4 C3 161.3(3) . . . . ?
C7 C16 C17 C18 -155.4(3) . . . . ?
C7 C8 C12 C14 4.3(5) . . . . ?
C7 C8 C12 C13 -175.6(3) . . . . ?
C7 C8 C9 C10 175.3(3) . . . . ?
C7 C8 C9 C50 -3.1(5) . . . . ?
C12 C8 C7 C5 -91.3(4) . . . . ?
C12 C8 C7 C16 79.4(4) . . . . ?
C12 C8 C9 C10 -2.4(5) . . . . ?
C12 C8 C9 C50 179.2(3) . . . . ?
C12 C13 C11 C10 -1.7(5) . . . . ?
C12 C13 C11 C15 177.8(4) . . . . ?
C29 C30 C21 C20 -178.0(3) . . . . ?
C29 C30 C21 C22 1.6(4) . . . . ?
C29 C30 C31 C32 3.1(4) . . . . ?
C29 C34 C33 C32 1.1(5) . . . . ?
C47 C41 C42 C43 179.9(3) . . . . ?
C47 C41 C40 C39 -1.0(4) . . . . ?
C47 C41 C40 C45 179.8(3) . . . . ?
C100 O4 B1 O3 67.8(3) . . . . ?
C100 O4 B1 N2 -58.3(3) . . . . ?
C100 O4 B1 N1 -167.4(2) . . . . ?
C33 C34 C29 C30 0.8(4) . . . . ?
C33 C34 C29 C28 -178.4(3) . . . . ?
C80 C81 C82 C83 0.3(4) . . . . ?
C14 C12 C13 C11 -179.8(3) . . . . ?
C49 O1 B2 O2 73.8(3) . . . . ?
C49 O1 B2 N4 -161.8(3) . . . . ?
C49 O1 B2 N3 -53.4(3) . . . . ?
C24 C25 C26 C27 0.5(5) . . . . ?
C26 C27 C22 C21 178.9(3) . . . . ?
C26 C27 C22 C23 -4.0(4) . . . . ?
C26 C27 C28 C29 179.7(3) . . . . ?
C26 C25 C24 C23 -1.3(5) . . . . ?
B1 O3 C99 C98 90.7(3) . . . . ?
B1 O3 C99 C94 -88.7(3) . . . . ?
B1 N2 C61 C62 -154.0(2) . . . . ?
B1 N2 C61 C60 39.6(4) . . . . ?
B1 N2 C64 C65 -29.1(3) . . . . ?
B1 N2 C64 C63 157.4(2) . . . . ?
B1 N1 C69 C68 160.2(3) . . . . ?
B1 N1 C69 C84 -36.0(4) . . . . ?
B1 N1 C66 C67 -162.8(2) . . . . ?
B1 N1 C66 C65 24.2(3) . . . . ?
C48 C43 C42 C41 179.9(3) . . . . ?
C48 C43 C44 C45 -179.2(3) . . . . ?
C46 C45 C40 C41 -178.4(3) . . . . ?
C46 C45 C40 C39 2.4(5) . . . . ?
C46 C45 C44 C43 178.1(3) . . . . ?
C9 C8 C7 C5 91.0(4) . . . . ?
C9 C8 C7 C16 -98.2(3) . . . . ?
C9 C8 C12 C14 -178.1(3) . . . . ?
C9 C8 C12 C13 2.0(5) . . . . ?
C9 C10 C11 C13 1.3(6) . . . . ?
C9 C10 C11 C15 -178.2(4) . . . . ?
B2 O2 C6 C5 -90.4(3) . . . . ?
B2 O2 C6 C1 89.5(3) . . . . ?
B2 N4 C19 C20 24.5(4) . . . . ?
B2 N4 C19 C18 -163.0(2) . . . . ?
B2 N4 C16 C17 160.0(3) . . . . ?
B2 N4 C16 C7 -36.3(5) . . . . ?
B2 N3 C35 C20 -30.4(4) . . . . ?
B2 N3 C35 C36 154.4(2) . . . . ?
B2 N3 C38 C37 -150.7(3) . . . . ?
B2 N3 C38 C39 42.4(4) . . . . ?
C11 C10 C9 C8 0.7(6) . . . . ?
C11 C10 C9 C50 179.2(4) . . . . ?

_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 1.641
_oxdiff_exptl_absorpt_empirical_full_min 0.604
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3736_sq
_database_code_depnum_ccdc_archive 'CCDC 2379627'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-08-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H39 B N2 O'
_chemical_formula_sum            'C49 H39 B N2 O'
_chemical_formula_weight         682.63
_chemical_melting_point          ?
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      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                   11.9190(12)
_cell_length_b                   12.5825(11)
_cell_length_c                   14.8081(16)
_cell_angle_alpha                104.186(8)
_cell_angle_beta                 110.328(9)
_cell_angle_gamma                96.071(8)
_cell_volume                     1974.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1131
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      70.3120
_cell_measurement_theta_min      3.6820
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59263
_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    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_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  0.0816
_diffrn_reflns_av_unetI/netI     0.1619
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12275
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.339
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00 100.00   1.00    5.00    --   34.73  38.00 -60.00   77
  2  ω     40.00  93.00   1.00    5.00    --   34.73  57.00-150.00   53
  3  ω    104.00 130.00   1.00   25.00    --  105.25 111.00-180.00   26
  4  ω    149.00 174.00   1.00   25.00    --  105.25  45.00-120.00   25
  5  ω     92.00 167.00   1.00   25.00    --  105.25  30.00   0.00   75
  6  ω    131.00 163.00   1.00   25.00    --  105.25 111.00 120.00   32
  7  ω     57.00  84.00   1.00    5.00    --   34.73  57.00 120.00   27
  8  ω     35.00 100.00   1.00    5.00    --   34.73  57.00  30.00   65
  9  ω     38.00 125.00   1.00   25.00    --  105.25 -30.00  60.00   87
 10  ω     82.00 108.00   1.00   25.00    --  105.25 -94.00 150.00   26
 11  ω     41.00 132.00   1.00   25.00    --  105.25 -77.00  90.00   91
 12  ω     79.00 107.00   1.00   25.00    --  105.25 -94.00 -60.00   28
 13  ω     67.00 105.00   1.00   25.00    --  105.25 -94.00-120.00   38
 14  ω     93.00 121.00   1.00   25.00    --  105.25 -61.00-150.00   28
 15  ω     50.00  76.00   1.00    5.00    --   34.73-125.00 -30.00   26
 16  ω      5.00  72.00   1.00    5.00    --   34.73 -99.00 -30.00   67
 17  ω     40.00  80.00   1.00   25.00    --  105.25 -61.00-150.00   40
 18  ω     36.00  62.00   1.00   25.00    --  105.25 -94.00 -60.00   26
 19  ω     34.00 129.00   1.00   25.00    --  105.25 -15.00-180.00   95
 20  ω     79.00 172.00   1.00   25.00    --  105.25  77.00-150.00   93
 21  ω     40.00 112.00   1.00   25.00    --  105.25-111.00  90.00   72
 22  ω     23.00  95.00   1.00    5.00    --   34.73  57.00  90.00   72
 23  ω     57.00 133.00   1.00   25.00    --  105.25 178.00 120.00   76
 24  ω    -34.00  23.00   1.00    5.00    --   34.73 -38.00 120.00   57
 25  ω     40.00  88.00   1.00    5.00    --   34.73-125.00-180.00   48
;
_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      0.1074216000
_diffrn_orient_matrix_UB_12      0.0910364000
_diffrn_orient_matrix_UB_13      0.0146620000
_diffrn_orient_matrix_UB_21      -0.0892547000
_diffrn_orient_matrix_UB_22      0.0502244000
_diffrn_orient_matrix_UB_23      -0.0728311000
_diffrn_orient_matrix_UB_31      -0.0192199000
_diffrn_orient_matrix_UB_32      0.0766414000
_diffrn_orient_matrix_UB_33      0.0895909000
_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                3802
_reflns_number_total             6960
_reflns_odcompleteness_completeness 99.86
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.027
_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)+(0.0738P)²+0.2096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2274
_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. Uiso/Uaniso restraints and constraints
Uanis(C01H) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00W(H00W), C00X(H00X), C010(H010), C012(H012), C016(H016),
 C018(H018), C01A(H01G), C01B(H01H), C01C(H01I), C01D(H01J), C01E(H01K),
 C01F(H01L), C01G(H01M)
3.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C017(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01H(H01N,
 H01O,H01P), C01I(H01Q,H01R,H01S), C01J(H01T,H01U,H01V)
3.c Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O004 O 0.0933(4) 0.3126(3) 0.6408(3) 0.0277(8) Uani 1 1 d . . . . .
H004 H 0.105190 0.263092 0.597499 0.042 Uiso 1 1 calc GR . . . .
N005 N 0.3031(4) 0.3267(3) 0.7609(3) 0.0181(9) Uani 1 1 d . . . . .
N006 N 0.2740(4) 0.4443(3) 0.6573(3) 0.0198(9) Uani 1 1 d . . . . .
C007 C 0.4013(5) 0.3106(4) 0.6425(4) 0.0178(10) Uani 1 1 d . . . . .
C008 C 0.3503(5) 0.3990(4) 0.6159(4) 0.0202(10) Uani 1 1 d . . . . .
C009 C 0.3830(5) 0.2820(4) 0.7245(4) 0.0204(10) Uani 1 1 d . . . . .
C00A C 0.4778(5) 0.2559(4) 0.5923(4) 0.0192(10) Uani 1 1 d . . . . .
C00B C 0.2536(5) 0.3343(4) 1.0007(4) 0.0206(10) Uani 1 1 d . . . . .
C00C C 0.0647(5) 0.7359(4) 0.6286(4) 0.0236(11) Uani 1 1 d . . . . .
C00D C 0.2123(5) 0.4628(4) 0.8864(4) 0.0211(11) Uani 1 1 d . . . . .
C00E C 0.4430(5) 0.2188(4) 0.7906(4) 0.0241(11) Uani 1 1 d . . . . .
H00E H 0.502137 0.176086 0.783277 0.029 Uiso 1 1 calc R . . . .
C00F C 0.1855(5) 0.7250(4) 0.6782(4) 0.0216(11) Uani 1 1 d . . . . .
C00G C 0.3202(5) 0.5603(4) 0.5739(4) 0.0223(11) Uani 1 1 d . . . . .
H00G H 0.322027 0.620615 0.546022 0.027 Uiso 1 1 calc R . . . .
C00H C 0.1986(4) 0.4823(4) 0.7950(4) 0.0168(10) Uani 1 1 d . . . . .
C00I C 0.3118(5) 0.3056(4) 0.8504(4) 0.0202(10) Uani 1 1 d . . . . .
C00J C 0.2072(5) 0.6177(4) 0.6962(4) 0.0195(10) Uani 1 1 d . . . . .
C00K C 0.6041(5) 0.2987(4) 0.6302(4) 0.0219(11) Uani 1 1 d . . . . .
C00L C 0.4948(6) 0.1138(4) 0.4528(4) 0.0263(12) Uani 1 1 d . . . . .
C00M C 0.4205(6) 0.1624(4) 0.5048(4) 0.0244(12) Uani 1 1 d . . . . .
C00N C 0.3756(5) 0.4719(4) 0.5585(4) 0.0216(10) Uani 1 1 d . . . . .
H00N H 0.422317 0.459655 0.517757 0.026 Uiso 1 1 calc R . . . .
C00O C 0.2548(5) 0.9207(4) 0.6998(4) 0.0232(11) Uani 1 1 d . . . . .
H00O H 0.319924 0.984033 0.723864 0.028 Uiso 1 1 calc R . . . .
C00P C 0.3590(5) 0.3619(4) 1.0906(4) 0.0210(10) Uani 1 1 d . . . . .
C00Q C 0.3985(5) 0.2324(4) 0.8653(4) 0.0242(11) Uani 1 1 d . . . . .
H00Q H 0.420635 0.199201 0.918393 0.029 Uiso 1 1 calc R . . . .
C00R C 0.1758(6) 0.6728(4) 0.8591(4) 0.0263(12) Uani 1 1 d . . . . .
H00R H 0.166201 0.744410 0.851196 0.032 Uiso 1 1 calc R . . . .
C00S C 0.3469(5) 0.3340(4) 1.1732(4) 0.0258(12) Uani 1 1 d . . . . .
H00S H 0.417061 0.351848 1.234264 0.031 Uiso 1 1 calc R . . . .
C00T C 0.1351(6) 0.9329(4) 0.6520(4) 0.0272(12) Uani 1 1 d . . . . .
C00U C 0.2590(5) 0.3650(4) 0.9099(4) 0.0211(10) Uani 1 1 d . . . . .
C00V C 0.1407(5) 0.2825(4) 0.9948(4) 0.0223(11) Uani 1 1 d . . . . .
C00W C 0.1992(5) 0.5487(4) 0.9641(4) 0.0261(12) Uani 1 1 d . . . . .
H00W H 0.204473 0.536543 1.026207 0.031 Uiso 1 1 calc R . . . .
C00X C 0.0439(5) 0.8384(4) 0.6162(4) 0.0273(12) Uani 1 1 d . . . . .
H00X H -0.037795 0.843860 0.581096 0.033 Uiso 1 1 calc R . . . .
C00Y C 0.4789(5) 0.4250(5) 1.1008(4) 0.0281(12) Uani 1 1 d . . . . .
H00A H 0.510848 0.377912 1.056275 0.042 Uiso 1 1 calc GR . . . .
H00B H 0.537367 0.444626 1.170965 0.042 Uiso 1 1 calc GR . . . .
H00C H 0.467031 0.493540 1.081865 0.042 Uiso 1 1 calc GR . . . .
C00Z C 0.6784(5) 0.2479(5) 0.5780(4) 0.0264(12) Uani 1 1 d . . . . .
C010 C 0.6194(6) 0.1578(5) 0.4900(4) 0.0265(12) Uani 1 1 d . . . . .
H010 H 0.666173 0.125439 0.454366 0.032 Uiso 1 1 calc R . . . .
C011 C 0.2824(5) 0.8188(4) 0.7136(4) 0.0236(11) Uani 1 1 d . . . . .
C012 C 0.2957(5) 0.1142(4) 0.4662(4) 0.0269(12) Uani 1 1 d . . . . .
H012 H 0.246124 0.145545 0.499414 0.032 Uiso 1 1 calc R . . . .
C013 C 0.2578(5) 0.5463(4) 0.6406(4) 0.0201(10) Uani 1 1 d . . . . .
C014 C 0.2361(6) 0.2813(4) 1.1690(4) 0.0268(12) Uani 1 1 d . . . . .
C015 C 0.1876(5) 0.5874(4) 0.7815(4) 0.0198(10) Uani 1 1 d . . . . .
C016 C 0.1347(6) 0.2560(5) 1.0797(4) 0.0275(12) Uani 1 1 d . . . . .
H016 H 0.058551 0.219349 1.075881 0.033 Uiso 1 1 calc R . . . .
C017 C -0.0401(5) 0.6360(4) 0.5906(5) 0.0303(12) Uani 1 1 d . . . . .
H01A H -0.034517 0.579305 0.534466 0.046 Uiso 1 1 calc GR . . . .
H01B H -0.117965 0.659950 0.567190 0.046 Uiso 1 1 calc GR . . . .
H01C H -0.035542 0.603891 0.645422 0.046 Uiso 1 1 calc GR . . . .
C018 C 0.6667(5) 0.3913(4) 0.7192(4) 0.0265(12) Uani 1 1 d . . . . .
H018 H 0.621678 0.425814 0.755580 0.032 Uiso 1 1 calc R . . . .
C019 C 0.0276(6) 0.2564(5) 0.9001(4) 0.0315(13) Uani 1 1 d . . . . .
H01D H -0.009476 0.322308 0.900499 0.047 Uiso 1 1 calc GR . . . .
H01E H -0.030917 0.193336 0.896826 0.047 Uiso 1 1 calc GR . . . .
H01F H 0.049642 0.236591 0.841052 0.047 Uiso 1 1 calc GR . . . .
C01A C 0.8050(5) 0.2928(5) 0.6169(5) 0.0304(13) Uani 1 1 d . . . . .
H01G H 0.853436 0.259972 0.583153 0.036 Uiso 1 1 calc R . . . .
C01B C 0.4356(6) 0.0194(5) 0.3643(4) 0.0328(14) Uani 1 1 d . . . . .
H01H H 0.482010 -0.012949 0.328232 0.039 Uiso 1 1 calc R . . . .
C01C C 0.1786(6) 0.6491(5) 0.9466(5) 0.0338(14) Uani 1 1 d . . . . .
H01I H 0.165842 0.704378 0.996506 0.041 Uiso 1 1 calc R . . . .
C01D C 0.7890(6) 0.4314(5) 0.7534(5) 0.0328(13) Uani 1 1 d . . . . .
H01J H 0.827787 0.493508 0.812867 0.039 Uiso 1 1 calc R . . . .
C01E C 0.8593(6) 0.3820(6) 0.7017(5) 0.0383(15) Uani 1 1 d . . . . .
H01K H 0.944696 0.411295 0.726302 0.046 Uiso 1 1 calc R . . . .
C01F C 0.2426(6) 0.0221(5) 0.3807(4) 0.0323(13) Uani 1 1 d . . . . .
H01L H 0.157621 -0.009493 0.355679 0.039 Uiso 1 1 calc R . . . .
C01G C 0.3162(7) -0.0242(5) 0.3313(4) 0.0374(15) Uani 1 1 d . . . . .
H01M H 0.279949 -0.088057 0.273113 0.045 Uiso 1 1 calc R . . . .
C01H C 0.2287(7) 0.2564(5) 1.2613(4) 0.0360(14) Uani 1 1 d . U . . .
H01N H 0.291071 0.214231 1.286389 0.054 Uiso 1 1 calc GR . . . .
H01O H 0.147371 0.211796 1.243890 0.054 Uiso 1 1 calc GR . . . .
H01P H 0.242706 0.326905 1.313889 0.054 Uiso 1 1 calc GR . . . .
C01I C 0.4118(5) 0.8127(4) 0.7677(4) 0.0288(12) Uani 1 1 d . . . . .
H01Q H 0.415164 0.769129 0.814720 0.043 Uiso 1 1 calc GR . . . .
H01R H 0.460987 0.888665 0.805343 0.043 Uiso 1 1 calc GR . . . .
H01S H 0.444416 0.776415 0.718531 0.043 Uiso 1 1 calc GR . . . .
C01J C 0.1100(6) 1.0439(5) 0.6405(5) 0.0379(14) Uani 1 1 d . . . . .
H01T H 0.125460 1.095933 0.706785 0.057 Uiso 1 1 calc GR . . . .
H01U H 0.024432 1.034278 0.595613 0.057 Uiso 1 1 calc GR . . . .
H01V H 0.163777 1.074243 0.611461 0.057 Uiso 1 1 calc GR . . . .
B01K B 0.2075(5) 0.3866(5) 0.7086(4) 0.0188(11) 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
O004 H004 0.8400 . ?
O004 B01K 1.433(7) . ?
N005 C009 1.355(6) . ?
N005 C00I 1.386(6) . ?
N005 B01K 1.523(7) . ?
N006 C008 1.361(7) . ?
N006 C013 1.386(6) . ?
N006 B01K 1.516(6) . ?
C007 C008 1.398(7) . ?
C007 C009 1.427(7) . ?
C007 C00A 1.487(7) . ?
C008 C00N 1.469(7) . ?
C009 C00E 1.455(7) . ?
C00A C00K 1.401(8) . ?
C00A C00M 1.414(7) . ?
C00B C00P 1.411(8) . ?
C00B C00U 1.506(7) . ?
C00B C00V 1.397(8) . ?
C00C C00F 1.410(8) . ?
C00C C00X 1.382(7) . ?
C00C C017 1.513(7) . ?
C00D C00H 1.392(7) . ?
C00D C00U 1.471(7) . ?
C00D C00W 1.439(7) . ?
C00E H00E 0.9500 . ?
C00E C00Q 1.366(7) . ?
C00F C00J 1.471(7) . ?
C00F C011 1.411(8) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.364(7) . ?
C00G C013 1.459(7) . ?
C00H C015 1.398(7) . ?
C00H B01K 1.570(7) . ?
C00I C00Q 1.452(7) . ?
C00I C00U 1.376(7) . ?
C00J C013 1.394(7) . ?
C00J C015 1.489(6) . ?
C00K C00Z 1.463(7) . ?
C00K C018 1.426(8) . ?
C00L C00M 1.452(7) . ?
C00L C010 1.387(9) . ?
C00L C01B 1.430(8) . ?
C00M C012 1.398(8) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00T 1.399(8) . ?
C00O C011 1.402(7) . ?
C00P C00S 1.401(7) . ?
C00P C00Y 1.499(7) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C015 1.426(7) . ?
C00R C01C 1.388(8) . ?
C00S H00S 0.9500 . ?
C00S C014 1.388(8) . ?
C00T C00X 1.377(8) . ?
C00T C01J 1.496(7) . ?
C00V C016 1.400(7) . ?
C00V C019 1.503(8) . ?
C00W H00W 0.9500 . ?
C00W C01C 1.381(8) . ?
C00X H00X 0.9500 . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C00Z C010 1.397(8) . ?
C00Z C01A 1.409(9) . ?
C010 H010 0.9500 . ?
C011 C01I 1.492(8) . ?
C012 H012 0.9500 . ?
C012 C01F 1.383(8) . ?
C014 C016 1.382(9) . ?
C014 C01H 1.505(7) . ?
C016 H016 0.9500 . ?
C017 H01A 0.9800 . ?
C017 H01B 0.9800 . ?
C017 H01C 0.9800 . ?
C018 H018 0.9500 . ?
C018 C01D 1.357(9) . ?
C019 H01D 0.9800 . ?
C019 H01E 0.9800 . ?
C019 H01F 0.9800 . ?
C01A H01G 0.9500 . ?
C01A C01E 1.359(9) . ?
C01B H01H 0.9500 . ?
C01B C01G 1.336(10) . ?
C01C H01I 0.9500 . ?
C01D H01J 0.9500 . ?
C01D C01E 1.413(8) . ?
C01E H01K 0.9500 . ?
C01F H01L 0.9500 . ?
C01F C01G 1.411(9) . ?
C01G H01M 0.9500 . ?
C01H H01N 0.9800 . ?
C01H H01O 0.9800 . ?
C01H H01P 0.9800 . ?
C01I H01Q 0.9800 . ?
C01I H01R 0.9800 . ?
C01I H01S 0.9800 . ?
C01J H01T 0.9800 . ?
C01J H01U 0.9800 . ?
C01J H01V 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
B01K O004 H004 109.5 . . ?
C009 N005 C00I 112.0(4) . . ?
C009 N005 B01K 125.5(4) . . ?
C00I N005 B01K 122.3(4) . . ?
C008 N006 C013 111.6(4) . . ?
C008 N006 B01K 124.3(4) . . ?
C013 N006 B01K 124.0(4) . . ?
C008 C007 C009 116.3(4) . . ?
C008 C007 C00A 121.1(4) . . ?
C009 C007 C00A 122.4(4) . . ?
N006 C008 C007 121.1(4) . . ?
N006 C008 C00N 106.1(4) . . ?
C007 C008 C00N 132.1(5) . . ?
N005 C009 C007 119.7(5) . . ?
N005 C009 C00E 106.6(4) . . ?
C007 C009 C00E 133.3(5) . . ?
C00K C00A C007 120.1(5) . . ?
C00K C00A C00M 121.0(5) . . ?
C00M C00A C007 118.9(5) . . ?
C00P C00B C00U 120.7(5) . . ?
C00V C00B C00P 121.0(5) . . ?
C00V C00B C00U 118.2(5) . . ?
C00F C00C C017 119.7(5) . . ?
C00X C00C C00F 119.2(5) . . ?
C00X C00C C017 121.0(5) . . ?
C00H C00D C00U 120.8(4) . . ?
C00H C00D C00W 118.8(5) . . ?
C00W C00D C00U 119.7(5) . . ?
C009 C00E H00E 126.4 . . ?
C00Q C00E C009 107.2(5) . . ?
C00Q C00E H00E 126.4 . . ?
C00C C00F C00J 119.3(5) . . ?
C00C C00F C011 119.2(5) . . ?
C011 C00F C00J 121.4(5) . . ?
C00N C00G H00G 125.9 . . ?
C00N C00G C013 108.2(4) . . ?
C013 C00G H00G 125.9 . . ?
C00D C00H C015 121.6(5) . . ?
C00D C00H B01K 118.7(4) . . ?
C015 C00H B01K 119.4(4) . . ?
N005 C00I C00Q 104.8(4) . . ?
C00U C00I N005 119.9(5) . . ?
C00U C00I C00Q 134.4(5) . . ?
C00F C00J C015 120.7(4) . . ?
C013 C00J C00F 121.2(4) . . ?
C013 C00J C015 117.8(4) . . ?
C00A C00K C00Z 120.1(5) . . ?
C00A C00K C018 123.2(5) . . ?
C018 C00K C00Z 116.7(5) . . ?
C010 C00L C00M 120.2(5) . . ?
C010 C00L C01B 121.9(5) . . ?
C01B C00L C00M 117.9(6) . . ?
C00A C00M C00L 118.4(5) . . ?
C012 C00M C00A 123.1(5) . . ?
C012 C00M C00L 118.5(5) . . ?
C008 C00N H00N 126.0 . . ?
C00G C00N C008 107.9(4) . . ?
C00G C00N H00N 126.0 . . ?
C00T C00O H00O 118.7 . . ?
C00T C00O C011 122.6(5) . . ?
C011 C00O H00O 118.7 . . ?
C00B C00P C00Y 121.8(5) . . ?
C00S C00P C00B 117.8(5) . . ?
C00S C00P C00Y 120.3(5) . . ?
C00E C00Q C00I 109.1(5) . . ?
C00E C00Q H00Q 125.5 . . ?
C00I C00Q H00Q 125.5 . . ?
C015 C00R H00R 120.7 . . ?
C01C C00R H00R 120.7 . . ?
C01C C00R C015 118.6(5) . . ?
C00P C00S H00S 118.8 . . ?
C014 C00S C00P 122.3(5) . . ?
C014 C00S H00S 118.8 . . ?
C00O C00T C01J 120.7(5) . . ?
C00X C00T C00O 116.7(5) . . ?
C00X C00T C01J 122.6(6) . . ?
C00D C00U C00B 120.0(4) . . ?
C00I C00U C00B 121.0(5) . . ?
C00I C00U C00D 119.0(4) . . ?
C00B C00V C016 118.5(5) . . ?
C00B C00V C019 121.0(4) . . ?
C016 C00V C019 120.5(5) . . ?
C00D C00W H00W 120.7 . . ?
C01C C00W C00D 118.6(5) . . ?
C01C C00W H00W 120.7 . . ?
C00C C00X H00X 118.2 . . ?
C00T C00X C00C 123.5(6) . . ?
C00T C00X H00X 118.2 . . ?
C00P C00Y H00A 109.5 . . ?
C00P C00Y H00B 109.5 . . ?
C00P C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C010 C00Z C00K 118.0(5) . . ?
C010 C00Z C01A 122.7(5) . . ?
C01A C00Z C00K 119.2(5) . . ?
C00L C010 C00Z 122.2(5) . . ?
C00L C010 H010 118.9 . . ?
C00Z C010 H010 118.9 . . ?
C00F C011 C01I 121.6(5) . . ?
C00O C011 C00F 118.6(5) . . ?
C00O C011 C01I 119.7(5) . . ?
C00M C012 H012 119.2 . . ?
C01F C012 C00M 121.6(5) . . ?
C01F C012 H012 119.2 . . ?
N006 C013 C00G 105.7(4) . . ?
N006 C013 C00J 119.9(4) . . ?
C00J C013 C00G 133.5(5) . . ?
C00S C014 C01H 119.6(6) . . ?
C016 C014 C00S 118.3(5) . . ?
C016 C014 C01H 122.1(5) . . ?
C00H C015 C00J 121.3(4) . . ?
C00H C015 C00R 119.0(5) . . ?
C00R C015 C00J 118.9(5) . . ?
C00V C016 H016 118.9 . . ?
C014 C016 C00V 122.1(5) . . ?
C014 C016 H016 118.9 . . ?
C00C C017 H01A 109.5 . . ?
C00C C017 H01B 109.5 . . ?
C00C C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C00K C018 H018 119.1 . . ?
C01D C018 C00K 121.8(5) . . ?
C01D C018 H018 119.1 . . ?
C00V C019 H01D 109.5 . . ?
C00V C019 H01E 109.5 . . ?
C00V C019 H01F 109.5 . . ?
H01D C019 H01E 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
C00Z C01A H01G 119.4 . . ?
C01E C01A C00Z 121.3(5) . . ?
C01E C01A H01G 119.4 . . ?
C00L C01B H01H 119.4 . . ?
C01G C01B C00L 121.2(6) . . ?
C01G C01B H01H 119.4 . . ?
C00R C01C H01I 118.5 . . ?
C00W C01C C00R 122.9(5) . . ?
C00W C01C H01I 118.5 . . ?
C018 C01D H01J 119.6 . . ?
C018 C01D C01E 120.8(6) . . ?
C01E C01D H01J 119.6 . . ?
C01A C01E C01D 120.2(6) . . ?
C01A C01E H01K 119.9 . . ?
C01D C01E H01K 119.9 . . ?
C012 C01F H01L 120.4 . . ?
C012 C01F C01G 119.2(6) . . ?
C01G C01F H01L 120.4 . . ?
C01B C01G C01F 121.6(6) . . ?
C01B C01G H01M 119.2 . . ?
C01F C01G H01M 119.2 . . ?
C014 C01H H01N 109.5 . . ?
C014 C01H H01O 109.5 . . ?
C014 C01H H01P 109.5 . . ?
H01N C01H H01O 109.5 . . ?
H01N C01H H01P 109.5 . . ?
H01O C01H H01P 109.5 . . ?
C011 C01I H01Q 109.5 . . ?
C011 C01I H01R 109.5 . . ?
C011 C01I H01S 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
H01Q C01I H01S 109.5 . . ?
H01R C01I H01S 109.5 . . ?
C00T C01J H01T 109.5 . . ?
C00T C01J H01U 109.5 . . ?
C00T C01J H01V 109.5 . . ?
H01T C01J H01U 109.5 . . ?
H01T C01J H01V 109.5 . . ?
H01U C01J H01V 109.5 . . ?
O004 B01K N005 113.4(4) . . ?
O004 B01K N006 114.1(4) . . ?
O004 B01K C00H 114.7(4) . . ?
N005 B01K C00H 106.0(4) . . ?
N006 B01K N005 101.2(4) . . ?
N006 B01K C00H 106.0(4) . . ?

_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 -0.007 0.000 0.000 321 98 ' '

_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 2.353
_oxdiff_exptl_absorpt_empirical_full_min 0.620
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3473_sq
_database_code_depnum_ccdc_archive 'CCDC 2379626'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-08-25 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H39 B N2'
_chemical_formula_sum            'C49 H39 B N2'
_chemical_formula_weight         666.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N1 O1 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                   11.6677(12)
_cell_length_b                   12.7694(11)
_cell_length_c                   14.5328(8)
_cell_angle_alpha                103.399(7)
_cell_angle_beta                 109.908(8)
_cell_angle_gamma                94.935(7)
_cell_volume                     1948.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2183
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      69.5590
_cell_measurement_theta_min      3.3460
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76183
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.05
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11838
_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         3.368
_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 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   -102.00 -76.00   1.00    5.00    --  -34.73 -57.00 -30.00   26
  2  ω    -32.00  51.00   1.00    5.00    --   34.73 -38.00  60.00   83
  3  ω    -33.00  37.00   1.00    5.00    --   34.73 -38.00 150.00   70
  4  ω     17.00  44.00   1.00    5.00    --   34.73  38.00-120.00   27
  5  ω     36.00  88.00   1.00    5.00    --   34.73-125.00-180.00   52
  6  ω      8.00  97.00   1.00    5.00    --   34.73  77.00 -90.00   89
  7  ω     23.00 104.00   1.00    5.00    --   34.73  38.00  30.00   81
  8  ω     71.00 104.00   1.00    5.00    --   34.73  38.00-120.00   33
  9  ω     42.00  68.00   1.00    5.00    --   34.73 -99.00 -30.00   26
 10  ω     32.00  70.00   1.00    5.00    --   34.73 -99.00  30.00   38
 11  ω     38.00  80.00   1.00   20.00    --  105.88 -94.00 120.00   42
 12  ω     84.00 116.00   1.00   20.00    --  105.88-111.00 -60.00   32
 13  ω     98.00 172.00   1.00   20.00    --  105.88  61.00-180.00   74
 14  ω     56.00 124.00   1.00   20.00    --  105.88 -77.00-180.00   68
 15  ω     39.00 120.00   1.00   20.00    --  105.88 -45.00 120.00   81
 16  ω     65.00  99.00   1.00   20.00    --  105.88 178.00  90.00   34
 17  ω     42.00 104.00   1.00   20.00    --  105.88 -45.00-120.00   62
 18  ω    120.00 150.00   1.00   20.00    --  105.88 111.00  30.00   30
 19  ω     38.00 121.00   1.00   20.00    --  105.88 -45.00  30.00   83
 20  ω     39.00  66.00   1.00   20.00    --  105.88 -61.00  30.00   27
 21  ω    105.00 133.00   1.00   20.00    --  105.88 178.00  90.00   28
 22  ω     62.00 110.00   1.00   20.00    --  105.88-111.00-180.00   48
 23  ω     37.00 108.00   1.00   20.00    --  105.88 -94.00  30.00   71
 24  ω     40.00 174.00   1.00   20.00    --  105.88   0.00 -30.00  134
;
_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      -0.1192533000
_diffrn_orient_matrix_UB_12      -0.0860683000
_diffrn_orient_matrix_UB_13      -0.0396515000
_diffrn_orient_matrix_UB_21      -0.0162247000
_diffrn_orient_matrix_UB_22      0.0402870000
_diffrn_orient_matrix_UB_23      0.1025068000
_diffrn_orient_matrix_UB_31      -0.0768004000
_diffrn_orient_matrix_UB_32      0.0828689000
_diffrn_orient_matrix_UB_33      -0.0412457000
_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                4447
_reflns_number_total             6887
_reflns_odcompleteness_completeness 99.90
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.047
_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)+(0.1341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H26A,H26B,H26C} of C26, {H28A,H28B,H28C} of C28
 At 1.5 times of:
  {H38A,H38B,H38C} of C38, {H39A,H39B,H39C} of C39, {H40A,H40B,H40C} of C40,
  {H47A,H47B,H47C} of C47, {H49A,H49B,H49C} of C49, {H48A,H48B,H48C} of C48
2. Others
 Fixed Sof: H26A(0.5) H26B(0.5) H26C(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C26(H26B,H26C), C28(H28A,H28B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C21(H21), C22(H22), C26(H26A), C27(H27), C28(H28C),
 C34(H34), C36(H36), C42(H42), C44(H44)
3.c 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     ?
_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 0.3113(3) 0.3295(2) 0.2645(2) 0.0336(6) Uani 1 1 d . . . . .
C1 C 0.2519(5) 0.0320(3) -0.1157(3) 0.0518(10) Uani 1 1 d . . . . .
H1 H 0.166492 0.001561 -0.138504 0.062 Uiso 1 1 calc R . . . .
B1 B 0.2638(4) 0.4204(4) 0.2405(3) 0.0391(9) Uani 1 1 d . . . . .
N2 N 0.2882(3) 0.4519(2) 0.1630(2) 0.0339(6) Uani 1 1 d . . . . .
C2 C 0.3045(4) 0.1206(3) -0.0325(3) 0.0443(9) Uani 1 1 d . . . . .
H2 H 0.254057 0.152976 0.001223 0.053 Uiso 1 1 calc R . . . .
C3 C 0.4323(4) 0.1655(3) 0.0051(3) 0.0381(8) Uani 1 1 d . . . . .
C4 C 0.4889(3) 0.2565(3) 0.0910(3) 0.0349(8) Uani 1 1 d . . . . .
C5 C 0.6167(4) 0.2975(3) 0.1269(3) 0.0382(8) Uani 1 1 d . . . . .
C6 C 0.6787(4) 0.3909(3) 0.2127(3) 0.0454(9) Uani 1 1 d . . . . .
H6 H 0.632375 0.426783 0.248827 0.055 Uiso 1 1 calc R . . . .
C7 C 0.7999(4) 0.4290(4) 0.2436(3) 0.0512(10) Uani 1 1 d . . . . .
H7 H 0.837511 0.492201 0.299984 0.061 Uiso 1 1 calc R . . . .
C8 C 0.8727(4) 0.3764(4) 0.1933(4) 0.0552(11) Uani 1 1 d . . . . .
H8 H 0.958948 0.403870 0.216466 0.066 Uiso 1 1 calc R . . . .
C9 C 0.8199(4) 0.2870(4) 0.1124(3) 0.0530(11) Uani 1 1 d . . . . .
H9 H 0.870112 0.251591 0.080094 0.064 Uiso 1 1 calc R . . . .
C10 C 0.6911(4) 0.2451(3) 0.0749(3) 0.0428(9) Uani 1 1 d . . . . .
C11 C 0.6323(4) 0.1567(3) -0.0121(3) 0.0495(10) Uani 1 1 d . . . . .
H11 H 0.680495 0.123297 -0.047625 0.059 Uiso 1 1 calc R . . . .
C12 C 0.5082(4) 0.1165(3) -0.0478(3) 0.0435(9) Uani 1 1 d . . . . .
C13 C 0.4483(5) 0.0265(4) -0.1364(3) 0.0550(11) Uani 1 1 d . . . . .
H13 H 0.495716 -0.005123 -0.173554 0.066 Uiso 1 1 calc R . . . .
C14 C 0.3284(5) -0.0146(4) -0.1687(3) 0.0599(13) Uani 1 1 d . . . . .
H14 H 0.292361 -0.075552 -0.227478 0.072 Uiso 1 1 calc R . . . .
C15 C 0.2637(3) 0.5493(3) 0.1426(3) 0.0340(7) Uani 1 1 d . . . . .
C16 C 0.3164(3) 0.5579(3) 0.0682(3) 0.0362(8) Uani 1 1 d . . . . .
H16 H 0.313217 0.615568 0.036634 0.043 Uiso 1 1 calc R . . . .
C17 C 0.3729(3) 0.4679(3) 0.0498(3) 0.0354(7) Uani 1 1 d . . . . .
H17 H 0.413282 0.453097 0.002710 0.042 Uiso 1 1 calc R . . . .
C18 C 0.3599(3) 0.4011(3) 0.1139(3) 0.0338(7) Uani 1 1 d . . . . .
C19 C 0.4095(3) 0.3118(3) 0.1425(2) 0.0321(7) Uani 1 1 d . . . . .
C20 C 0.3904(3) 0.2790(3) 0.2229(3) 0.0352(7) Uani 1 1 d . . . . .
C21 C 0.4404(4) 0.2111(3) 0.2853(3) 0.0379(8) Uani 1 1 d . . . . .
H21 H 0.496835 0.164096 0.275919 0.045 Uiso 1 1 calc R . . . .
C22 C 0.3933(4) 0.2244(3) 0.3625(3) 0.0401(8) Uani 1 1 d . . . . .
H22 H 0.412389 0.188075 0.414532 0.048 Uiso 1 1 calc R . . . .
C23 C 0.3121(3) 0.3013(3) 0.3507(3) 0.0356(7) Uani 1 1 d . . . . .
C24 C 0.2502(3) 0.3606(3) 0.4087(3) 0.0341(7) Uani 1 1 d . . . . .
C25 C 0.2020(3) 0.4541(3) 0.3880(3) 0.0341(7) Uani 1 1 d . . . . .
C26 C 0.1495(4) 0.5247(3) 0.4534(3) 0.0459(9) Uani 1 1 d . . . . .
H26A H 0.137597 0.505516 0.509289 0.055 Uiso 0.5 1 calc R . P A -1
H26B H 0.074148 0.480730 0.451462 0.055 Uiso 0.5 1 calc R . P A -1
H26C H 0.210147 0.544955 0.524403 0.055 Uiso 0.5 1 calc R . P A -1
C27 C 0.1179(4) 0.6217(4) 0.4291(3) 0.0529(10) Uani 1 1 d . . . . .
H27 H 0.085539 0.667406 0.472153 0.064 Uiso 1 1 calc R . . . .
C28 C 0.1295(4) 0.6585(3) 0.3461(3) 0.0468(9) Uani 1 1 d . . . . .
H28A H 0.183423 0.731563 0.374420 0.056 Uiso 0.5 1 calc R . P B -1
H28B H 0.046641 0.667482 0.303079 0.056 Uiso 0.5 1 calc R . P B -1
H28C H 0.106026 0.725004 0.334174 0.056 Uiso 0.5 1 calc R . P B -1
C29 C 0.1805(3) 0.5863(3) 0.2802(3) 0.0343(7) Uani 1 1 d . . . . .
C30 C 0.2058(3) 0.4880(3) 0.3026(3) 0.0349(7) Uani 1 1 d . . . . .
C31 C 0.2076(3) 0.6164(3) 0.1999(3) 0.0342(7) Uani 1 1 d . . . . .
C32 C 0.1860(3) 0.7255(3) 0.1826(3) 0.0359(8) Uani 1 1 d . . . . .
C33 C 0.2796(3) 0.8174(3) 0.2331(3) 0.0407(8) Uani 1 1 d . . . . .
C34 C 0.2558(4) 0.9189(3) 0.2198(3) 0.0416(8) Uani 1 1 d . . . . .
H34 H 0.320121 0.981050 0.254459 0.050 Uiso 1 1 calc R . . . .
C35 C 0.1413(4) 0.9322(3) 0.1575(3) 0.0383(8) Uani 1 1 d . . . . .
C36 C 0.0504(4) 0.8410(3) 0.1067(3) 0.0438(9) Uani 1 1 d . . . . .
H36 H -0.028132 0.848424 0.062627 0.053 Uiso 1 1 calc R . . . .
C37 C 0.0698(4) 0.7370(3) 0.1179(3) 0.0418(8) Uani 1 1 d . . . . .
C38 C -0.0329(4) 0.6406(3) 0.0605(4) 0.0569(11) Uani 1 1 d . . . . .
H38A H -0.014316 0.594434 0.005257 0.085 Uiso 1 1 calc GR . . . .
H38B H -0.110737 0.666083 0.031829 0.085 Uiso 1 1 calc GR . . . .
H38C H -0.040976 0.598061 0.106823 0.085 Uiso 1 1 calc GR . . . .
C39 C 0.4066(4) 0.8080(4) 0.3028(4) 0.0660(13) Uani 1 1 d . . . . .
H39A H 0.397415 0.768270 0.350786 0.099 Uiso 1 1 calc GR . . . .
H39B H 0.455386 0.881319 0.340670 0.099 Uiso 1 1 calc GR . . . .
H39C H 0.449092 0.768165 0.261921 0.099 Uiso 1 1 calc GR . . . .
C40 C 0.1187(4) 1.0443(3) 0.1444(3) 0.0498(10) Uani 1 1 d . . . . .
H40A H 0.128449 1.093849 0.210230 0.075 Uiso 1 1 calc GR . . . .
H40B H 0.034429 1.037718 0.095540 0.075 Uiso 1 1 calc GR . . . .
H40C H 0.178618 1.073712 0.119045 0.075 Uiso 1 1 calc GR . . . .
C41 C 0.1383(4) 0.2630(3) 0.4918(3) 0.0403(8) Uani 1 1 d . . . . .
C42 C 0.1329(4) 0.2366(3) 0.5791(3) 0.0473(9) Uani 1 1 d . . . . .
H42 H 0.060148 0.192309 0.574131 0.057 Uiso 1 1 calc R . . . .
C43 C 0.2311(4) 0.2738(3) 0.6723(3) 0.0461(9) Uani 1 1 d . . . . .
C44 C 0.3371(4) 0.3364(3) 0.6777(3) 0.0421(8) Uani 1 1 d . . . . .
H44 H 0.405603 0.360845 0.740794 0.050 Uiso 1 1 calc R . . . .
C45 C 0.3464(4) 0.3647(3) 0.5931(3) 0.0393(8) Uani 1 1 d . . . . .
C46 C 0.2448(3) 0.3271(3) 0.4998(2) 0.0336(7) Uani 1 1 d . . . . .
C47 C 0.4610(4) 0.4354(4) 0.6029(3) 0.0509(10) Uani 1 1 d . . . . .
H47A H 0.441166 0.504981 0.590064 0.076 Uiso 1 1 calc GR . . . .
H47B H 0.494205 0.398218 0.553197 0.076 Uiso 1 1 calc GR . . . .
H47C H 0.522994 0.449503 0.671888 0.076 Uiso 1 1 calc GR . . . .
C48 C 0.2226(5) 0.2474(5) 0.7660(4) 0.0650(13) Uani 1 1 d . . . . .
H48A H 0.219624 0.314297 0.813872 0.097 Uiso 1 1 calc GR . . . .
H48B H 0.295324 0.217197 0.798609 0.097 Uiso 1 1 calc GR . . . .
H48C H 0.147304 0.193584 0.746470 0.097 Uiso 1 1 calc GR . . . .
C49 C 0.0286(4) 0.2233(4) 0.3924(3) 0.0533(10) Uani 1 1 d . . . . .
H49A H -0.034845 0.174159 0.399901 0.080 Uiso 1 1 calc GR . . . .
H49B H 0.055112 0.183876 0.339012 0.080 Uiso 1 1 calc GR . . . .
H49C H -0.005801 0.286098 0.373648 0.080 Uiso 1 1 calc GR . . . .


_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 1.395(5) . ?
N1 C20 1.391(4) . ?
N1 C23 1.379(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.364(6) . ?
C1 C14 1.446(6) . ?
B1 N2 1.385(5) . ?
B1 C30 1.474(5) . ?
N2 C15 1.376(4) . ?
N2 C18 1.385(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.415(6) . ?
C3 C4 1.407(5) . ?
C3 C12 1.450(5) . ?
C4 C5 1.406(5) . ?
C4 C19 1.502(4) . ?
C5 C6 1.432(6) . ?
C5 C10 1.444(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.336(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.415(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.352(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(6) . ?
C10 C11 1.399(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(6) . ?
C12 C13 1.425(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.329(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.434(5) . ?
C15 C31 1.411(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.435(5) . ?
C18 C19 1.406(5) . ?
C19 C20 1.406(5) . ?
C20 C21 1.417(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.421(5) . ?
C23 C24 1.420(5) . ?
C24 C25 1.414(5) . ?
C24 C46 1.501(4) . ?
C25 C26 1.479(5) . ?
C25 C30 1.418(5) . ?
C26 H26A 0.9500 . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 C27 1.410(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.435(6) . ?
C28 H28A 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9500 . ?
C28 C29 1.482(5) . ?
C29 C30 1.400(5) . ?
C29 C31 1.430(5) . ?
C31 C32 1.499(5) . ?
C32 C33 1.394(5) . ?
C32 C37 1.405(5) . ?
C33 C34 1.391(5) . ?
C33 C39 1.517(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(5) . ?
C35 C36 1.372(6) . ?
C35 C40 1.521(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.402(5) . ?
C37 C38 1.496(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.405(5) . ?
C41 C46 1.383(5) . ?
C41 C49 1.508(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(6) . ?
C43 C44 1.382(6) . ?
C43 C48 1.509(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(5) . ?
C45 C46 1.407(5) . ?
C45 C47 1.493(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
C20 N1 B1 123.3(3) . . ?
C23 N1 B1 121.6(3) . . ?
C23 N1 C20 112.9(3) . . ?
C2 C1 H1 120.6 . . ?
C2 C1 C14 118.8(4) . . ?
C14 C1 H1 120.6 . . ?
N1 B1 C30 121.9(3) . . ?
N2 B1 N1 116.1(3) . . ?
N2 B1 C30 121.5(3) . . ?
B1 N2 C18 123.4(3) . . ?
C15 N2 B1 121.8(3) . . ?
C15 N2 C18 113.6(3) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.8(4) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C12 118.7(3) . . ?
C4 C3 C2 123.0(3) . . ?
C4 C3 C12 118.4(4) . . ?
C3 C4 C19 118.7(3) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 C19 120.1(3) . . ?
C4 C5 C6 123.5(3) . . ?
C4 C5 C10 119.5(3) . . ?
C6 C5 C10 117.0(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 118.8(4) . . ?
C11 C10 C5 118.4(4) . . ?
C11 C10 C9 122.8(4) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.5(3) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C3 120.0(4) . . ?
C11 C12 C13 122.5(4) . . ?
C13 C12 C3 117.5(4) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(4) . . ?
C14 C13 H13 118.9 . . ?
C1 C14 H14 119.5 . . ?
C13 C14 C1 120.9(4) . . ?
C13 C14 H14 119.5 . . ?
N2 C15 C16 104.6(3) . . ?
N2 C15 C31 118.6(3) . . ?
C31 C15 C16 136.6(3) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 C15 108.7(3) . . ?
C17 C16 H16 125.7 . . ?
C16 C17 H17 125.7 . . ?
C16 C17 C18 108.7(3) . . ?
C18 C17 H17 125.7 . . ?
N2 C18 C17 104.2(3) . . ?
N2 C18 C19 118.8(3) . . ?
C19 C18 C17 136.6(3) . . ?
C18 C19 C4 119.6(3) . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 C4 120.5(3) . . ?
N1 C20 C19 118.1(3) . . ?
N1 C20 C21 104.6(3) . . ?
C19 C20 C21 137.0(3) . . ?
C20 C21 H21 125.6 . . ?
C22 C21 C20 108.8(3) . . ?
C22 C21 H21 125.6 . . ?
C21 C22 H22 125.6 . . ?
C21 C22 C23 108.8(3) . . ?
C23 C22 H22 125.6 . . ?
N1 C23 C22 104.8(3) . . ?
N1 C23 C24 117.7(3) . . ?
C24 C23 C22 137.0(3) . . ?
C23 C24 C46 118.3(3) . . ?
C25 C24 C23 122.3(3) . . ?
C25 C24 C46 119.2(3) . . ?
C24 C25 C26 123.7(3) . . ?
C24 C25 C30 120.7(3) . . ?
C30 C25 C26 115.6(3) . . ?
C25 C26 H26A 121.5 . . ?
C25 C26 H26B 108.0 . . ?
C25 C26 H26C 108.0 . . ?
H26A C26 C25 121.5 . . ?
H26A C26 H26A 0.0 . . ?
H26A C26 H26B 53.6 . . ?
H26A C26 H26B 53.6 . . ?
H26A C26 H26C 53.6 . . ?
H26A C26 H26C 53.6 . . ?
H26A C26 C27 121.5 . . ?
H26B C26 H26C 107.3 . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 H26A 121.5 . . ?
C27 C26 H26B 108.0 . . ?
C27 C26 H26C 108.0 . . ?
C26 C27 H27 116.7 . . ?
C26 C27 C28 126.6(4) . . ?
C28 C27 H27 116.7 . . ?
C27 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
C27 C28 H28C 122.1 . . ?
C27 C28 C29 115.9(3) . . ?
H28A C28 C27 108.3 . . ?
H28A C28 H28A 0.0 . . ?
H28A C28 H28B 107.4 . . ?
H28A C28 H28B 107.4 . . ?
H28A C28 H28B 107.4 . . ?
H28A C28 H28C 53.7 . . ?
H28A C28 H28C 53.7 . . ?
H28A C28 C29 108.3 . . ?
H28B C28 C27 108.3 . . ?
H28B C28 H28A 107.4 . . ?
H28B C28 H28B 0.0 . . ?
H28B C28 H28C 53.7 . . ?
H28B C28 H28C 53.7 . . ?
H28B C28 C29 108.3 . . ?
C29 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C29 C28 H28C 122.1 . . ?
C30 C29 C28 116.6(3) . . ?
C30 C29 C31 121.0(3) . . ?
C31 C29 C28 122.4(3) . . ?
C25 C30 B1 115.4(3) . . ?
C29 C30 B1 115.9(3) . . ?
C29 C30 C25 127.8(3) . . ?
C15 C31 C29 121.1(3) . . ?
C15 C31 C32 119.5(3) . . ?
C29 C31 C32 119.2(3) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 C37 119.2(3) . . ?
C37 C32 C31 120.3(3) . . ?
C32 C33 C39 120.7(3) . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 C39 119.8(4) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.1(4) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C40 120.7(4) . . ?
C36 C35 C34 117.9(3) . . ?
C36 C35 C40 121.3(3) . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.0(4) . . ?
C37 C36 H36 119.0 . . ?
C32 C37 C38 121.3(3) . . ?
C36 C37 C32 119.2(4) . . ?
C36 C37 C38 119.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C49 120.1(4) . . ?
C46 C41 C42 118.7(4) . . ?
C46 C41 C49 121.2(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(4) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C48 121.0(4) . . ?
C44 C43 C42 118.4(3) . . ?
C44 C43 C48 120.6(4) . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.9(4) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C46 118.6(4) . . ?
C44 C45 C47 120.2(4) . . ?
C46 C45 C47 121.2(3) . . ?
C41 C46 C24 119.5(3) . . ?
C41 C46 C45 120.8(3) . . ?
C45 C46 C24 119.7(3) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 H49A 109.5 . . ?
C41 C49 H49B 109.5 . . ?
C41 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

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 C15 -169.7(3) . . . . ?
N1 B1 N2 C18 -2.9(6) . . . . ?
N1 B1 C30 C25 0.1(6) . . . . ?
N1 B1 C30 C29 170.0(4) . . . . ?
N1 C20 C21 C22 -1.4(4) . . . . ?
N1 C23 C24 C25 -7.7(6) . . . . ?
N1 C23 C24 C46 177.0(3) . . . . ?
C1 C2 C3 C4 -179.7(3) . . . . ?
C1 C2 C3 C12 0.9(5) . . . . ?
B1 N1 C20 C19 -9.0(5) . . . . ?
B1 N1 C20 C21 165.5(4) . . . . ?
B1 N1 C23 C22 -165.8(4) . . . . ?
B1 N1 C23 C24 6.9(6) . . . . ?
B1 N2 C15 C16 172.5(3) . . . . ?
B1 N2 C15 C31 -2.6(5) . . . . ?
B1 N2 C18 C17 -173.1(4) . . . . ?
B1 N2 C18 C19 1.0(5) . . . . ?
N2 B1 C30 C25 -171.5(4) . . . . ?
N2 B1 C30 C29 -1.6(6) . . . . ?
N2 C15 C16 C17 -1.8(4) . . . . ?
N2 C15 C31 C29 2.2(5) . . . . ?
N2 C15 C31 C32 176.9(3) . . . . ?
N2 C18 C19 C4 -179.2(3) . . . . ?
N2 C18 C19 C20 -2.8(5) . . . . ?
C2 C1 C14 C13 1.1(6) . . . . ?
C2 C3 C4 C5 178.9(3) . . . . ?
C2 C3 C4 C19 -3.0(5) . . . . ?
C2 C3 C12 C11 -178.6(3) . . . . ?
C2 C3 C12 C13 1.2(5) . . . . ?
C3 C4 C5 C6 178.8(3) . . . . ?
C3 C4 C5 C10 -0.2(5) . . . . ?
C3 C4 C19 C18 -92.5(4) . . . . ?
C3 C4 C19 C20 91.1(4) . . . . ?
C3 C12 C13 C14 -2.3(6) . . . . ?
C4 C3 C12 C11 1.9(5) . . . . ?
C4 C3 C12 C13 -178.2(3) . . . . ?
C4 C5 C6 C7 -178.6(4) . . . . ?
C4 C5 C10 C9 -179.6(3) . . . . ?
C4 C5 C10 C11 1.9(5) . . . . ?
C4 C19 C20 N1 -177.0(3) . . . . ?
C4 C19 C20 C21 10.8(7) . . . . ?
C5 C4 C19 C18 85.6(4) . . . . ?
C5 C4 C19 C20 -90.8(4) . . . . ?
C5 C6 C7 C8 -1.4(6) . . . . ?
C5 C10 C11 C12 -1.7(5) . . . . ?
C6 C5 C10 C9 1.3(5) . . . . ?
C6 C5 C10 C11 -177.1(3) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C8 C9 C10 C5 -2.1(5) . . . . ?
C8 C9 C10 C11 176.3(4) . . . . ?
C9 C10 C11 C12 179.9(4) . . . . ?
C10 C5 C6 C7 0.4(5) . . . . ?
C10 C11 C12 C3 -0.2(6) . . . . ?
C10 C11 C12 C13 179.9(4) . . . . ?
C11 C12 C13 C14 177.6(4) . . . . ?
C12 C3 C4 C5 -1.7(5) . . . . ?
C12 C3 C4 C19 176.4(3) . . . . ?
C12 C13 C14 C1 1.1(7) . . . . ?
C14 C1 C2 C3 -2.0(6) . . . . ?
C15 N2 C18 C17 -5.3(4) . . . . ?
C15 N2 C18 C19 168.8(3) . . . . ?
C15 C16 C17 C18 -1.3(4) . . . . ?
C15 C31 C32 C33 -85.3(4) . . . . ?
C15 C31 C32 C37 96.9(4) . . . . ?
C16 C15 C31 C29 -170.8(4) . . . . ?
C16 C15 C31 C32 3.8(7) . . . . ?
C16 C17 C18 N2 3.8(4) . . . . ?
C16 C17 C18 C19 -168.5(4) . . . . ?
C17 C18 C19 C4 -7.7(6) . . . . ?
C17 C18 C19 C20 168.7(4) . . . . ?
C18 N2 C15 C16 4.5(4) . . . . ?
C18 N2 C15 C31 -170.6(3) . . . . ?
C18 C19 C20 N1 6.7(5) . . . . ?
C18 C19 C20 C21 -165.6(4) . . . . ?
C19 C4 C5 C6 0.7(5) . . . . ?
C19 C4 C5 C10 -178.3(3) . . . . ?
C19 C20 C21 C22 171.5(4) . . . . ?
C20 N1 B1 N2 7.1(6) . . . . ?
C20 N1 B1 C30 -165.0(4) . . . . ?
C20 N1 C23 C22 -2.4(4) . . . . ?
C20 N1 C23 C24 170.3(3) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 N1 1.4(4) . . . . ?
C21 C22 C23 C24 -169.2(4) . . . . ?
C22 C23 C24 C25 161.9(4) . . . . ?
C22 C23 C24 C46 -13.3(7) . . . . ?
C23 N1 B1 N2 168.7(3) . . . . ?
C23 N1 B1 C30 -3.3(6) . . . . ?
C23 N1 C20 C19 -172.1(3) . . . . ?
C23 N1 C20 C21 2.4(4) . . . . ?
C23 C24 C25 C26 -173.0(4) . . . . ?
C23 C24 C25 C30 4.7(6) . . . . ?
C23 C24 C46 C41 -99.9(4) . . . . ?
C23 C24 C46 C45 82.3(4) . . . . ?
C24 C25 C26 H26A -6.9 . . . . ?
C24 C25 C26 C27 173.1(4) . . . . ?
C24 C25 C30 B1 -0.8(5) . . . . ?
C24 C25 C30 C29 -169.3(4) . . . . ?
C25 C24 C46 C41 84.7(4) . . . . ?
C25 C24 C46 C45 -93.0(4) . . . . ?
C25 C26 C27 C28 1.1(7) . . . . ?
C26 C25 C30 B1 177.2(4) . . . . ?
C26 C25 C30 C29 8.7(6) . . . . ?
C26 C27 C28 H28A -122.1 . . . . ?
C26 C27 C28 H28B 121.7 . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
H26A C26 C27 C28 -178.9 . . . . ?
C27 C28 C29 C30 3.1(6) . . . . ?
C27 C28 C29 C31 -174.5(4) . . . . ?
C28 C29 C30 B1 -176.3(4) . . . . ?
C28 C29 C30 C25 -7.8(6) . . . . ?
C28 C29 C31 C15 175.8(4) . . . . ?
C28 C29 C31 C32 1.1(5) . . . . ?
H28A C28 C29 C30 125.0 . . . . ?
H28A C28 C29 C31 -52.6 . . . . ?
H28B C28 C29 C30 -118.8 . . . . ?
H28B C28 C29 C31 63.6 . . . . ?
C29 C31 C32 C33 89.5(4) . . . . ?
C29 C31 C32 C37 -88.3(4) . . . . ?
C30 B1 N2 C15 2.3(6) . . . . ?
C30 B1 N2 C18 169.2(4) . . . . ?
C30 C25 C26 H26A 175.3 . . . . ?
C30 C25 C26 C27 -4.7(6) . . . . ?
C30 C29 C31 C15 -1.7(6) . . . . ?
C30 C29 C31 C32 -176.4(3) . . . . ?
C31 C15 C16 C17 171.9(4) . . . . ?
C31 C29 C30 B1 1.3(5) . . . . ?
C31 C29 C30 C25 169.8(4) . . . . ?
C31 C32 C33 C34 -176.9(3) . . . . ?
C31 C32 C33 C39 2.7(6) . . . . ?
C31 C32 C37 C36 177.1(3) . . . . ?
C31 C32 C37 C38 -3.3(5) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C32 C37 C36 -0.8(5) . . . . ?
C33 C32 C37 C38 178.8(4) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C33 C34 C35 C40 -179.7(3) . . . . ?
C34 C35 C36 C37 1.3(6) . . . . ?
C35 C36 C37 C32 -0.4(6) . . . . ?
C35 C36 C37 C38 180.0(4) . . . . ?
C37 C32 C33 C34 0.9(5) . . . . ?
C37 C32 C33 C39 -179.4(4) . . . . ?
C39 C33 C34 C35 -179.6(4) . . . . ?
C40 C35 C36 C37 179.9(4) . . . . ?
C41 C42 C43 C44 -1.3(6) . . . . ?
C41 C42 C43 C48 178.3(4) . . . . ?
C42 C41 C46 C24 -177.1(3) . . . . ?
C42 C41 C46 C45 0.6(5) . . . . ?
C42 C43 C44 C45 1.4(5) . . . . ?
C43 C44 C45 C46 -0.6(5) . . . . ?
C43 C44 C45 C47 178.0(3) . . . . ?
C44 C45 C46 C24 177.3(3) . . . . ?
C44 C45 C46 C41 -0.4(5) . . . . ?
C46 C24 C25 C26 2.2(6) . . . . ?
C46 C24 C25 C30 179.9(3) . . . . ?
C46 C41 C42 C43 0.3(5) . . . . ?
C47 C45 C46 C24 -1.4(5) . . . . ?
C47 C45 C46 C41 -179.0(3) . . . . ?
C48 C43 C44 C45 -178.2(4) . . . . ?
C49 C41 C42 C43 -178.6(4) . . . . ?
C49 C41 C46 C24 1.7(5) . . . . ?
C49 C41 C46 C45 179.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.503
_oxdiff_exptl_absorpt_empirical_full_min 0.628
