# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_3206
_database_code_depnum_ccdc_archive 'CCDC 2032300'
loop_
_audit_author_name
_audit_author_address
'Qi Yanyu'
;Shenzhen University
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H30 B N3 O'
_chemical_formula_sum            'C45 H30 B N3 O'
_chemical_formula_weight         639.53
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.8969(3)
_cell_length_b                   10.4449(2)
_cell_length_c                   40.4729(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6720.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10493
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.4930
_cell_measurement_theta_min      2.8190
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            22775
_diffrn_reflns_point_group_measured_fraction_full 0.785
_diffrn_reflns_point_group_measured_fraction_max 0.734
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.982
_diffrn_reflns_theta_min         4.370
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00   2.00   0.50    0.39    --  -43.30 110.00-143.00  180
  2  ω    -92.00 -55.00   0.50    0.39    --  -43.30 -52.00  -8.00   74
  3  ω   -117.00 -70.00   0.50    0.39    --  -43.30-125.00 -90.00   94
  4  ω   -115.00 -70.00   0.50    0.39    --  -43.30-125.00  30.00   90
  5  ω   -133.00 -89.00   0.50    5.00    --  -90.25-110.00 121.00   88
  6  ω    -66.00 -22.00   0.50    5.00    --  -90.25  52.00 136.00   88
  7  ω    141.00 175.00   0.50    5.00    --  109.88  71.00 -26.00   68
  8  ω    105.00 134.00   0.50    5.00    --  109.88 -30.00-150.00   58
  9  ω     51.00  77.00   0.50    5.00    --  109.88 -30.00-150.00   52
 10  ω     40.00 103.00   0.50    5.00    --  109.88 -94.00 -90.00  126
 11  ω     64.00 107.00   0.50    5.00    --  109.88 -94.00   0.00   86
 12  ω     89.00 178.00   0.50    5.00    --  109.88  45.00 120.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0031677000
_diffrn_orient_matrix_UB_12      -0.0364877000
_diffrn_orient_matrix_UB_13      0.0416823000
_diffrn_orient_matrix_UB_21      -0.0775098000
_diffrn_orient_matrix_UB_22      0.0074066000
_diffrn_orient_matrix_UB_23      0.0838285000
_diffrn_orient_matrix_UB_31      -0.0580864000
_diffrn_orient_matrix_UB_32      -0.0078835000
_diffrn_orient_matrix_UB_33      -0.1140040000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.515
_reflns_Friedel_fraction_full    0.572
_reflns_Friedel_fraction_max     0.506
_reflns_number_gt                8272
_reflns_number_total             10268
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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         0.722
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10268
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.1183
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1781P)²+8.4770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3364
_refine_ls_wR_factor_ref         0.3569
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8(13)
 0.2(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 O001, C00L
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N003, B011
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N004, B02G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01S, O00T
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C022) = Uanis(C02J) = Uanis(C02M) = Uanis(C02H) = Uanis(C02N) =
Uanis(C01A)
Uanis(C01B) = Uanis(C01T) = Uanis(C01V) = Uanis(C02F) = Uanis(C01Q) =
Uanis(C01F)
Uanis(C02K) = Uanis(C02L) = Uanis(C01S) = Uanis(C01D) = Uanis(C02I) =
Uanis(C02R) = Uanis(C02O) = Uanis(C02P) = Uanis(C010) = Uanis(N003)
Uanis(C00L) = Uanis(C00A) = Uanis(C01I) = Uanis(C02E) = Uanis(C024) =
Uanis(C01W) = Uanis(N004) = Uanis(C01N) = Uanis(C020) = Uanis(C01P)
Uanis(C00R) = Uanis(C00K) = Uanis(C1) = Uanis(C01Y) = Uanis(C028) = Uanis(C01L)
Uanis(C01H) = Uanis(C01U) = Uanis(C02B) = Uanis(C02C) = Uanis(C02Q) =
Uanis(C026)
Uanis(C026) = Uanis(C01H) = Uanis(C01U) = Uanis(C02B) = Uanis(C02C) =
Uanis(C02Q)
Uanis(C02R) = Uanis(C02I) = Uanis(C01D) = Uanis(C01S) = Uanis(C02L) =
Uanis(C02K)
5.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00F(H00F), C00I(H00I), C01W(H01W), C024(H024),
 C02E(H02E), C00Q(H00Q), C01L(H01L), C028(H028), C01Y(H01Y), C1(H1), C00S(H00S),
  C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01C(H01C),
 C01E(H01E), C01F(H01F), C01Q(H01Q), C02F(H02F), C01V(H01V), C02B(H02B),
 C02C(H02C), C02Q(H02Q), C026(H026), C01J(H01J), C01K(H01K), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R), C01X(H01X), C01Z(H01Z),
 C020(H020), C021(H021), C022(H022), C02H(H02H), C02M(H02M), C02J(H02J),
 C023(H023), C025(H025), C027(H027), C029(H029), C02A(H02A), C02D(H02D),
 C02O(H02O), C02P(H02P), C02R(H02R), C02K(H02K), C02L(H02L)
5.b Fitted hexagon refined as free rotating group:
 C00L(C01W,C024,C02E,C01I,C00A), C00R(C01L,C028,C01Y,C1,C00K), C01F(C01Q,C02F,
 C01V,C01T,C01B), C01H(C01U,C02B,C02C,C02Q,C026), C022(C01A,C02N,C02H,C02M,
 C02J), C02R(C02K,C02L,C01S,C01D,C02I)
;
_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
O001 O 0.4068(4) 0.7556(7) 0.3068(2) 0.0752(19) Uani 1 1 d . U . . .
N002 N -0.1672(5) 0.3938(8) 0.6607(2) 0.071(2) Uani 1 1 d . . . . .
N003 N 0.0853(7) 0.8975(11) 0.6538(3) 0.0984(12) Uani 1 1 d . U . . .
N004 N 0.3395(7) 0.8946(10) 0.3464(3) 0.0898(10) Uani 1 1 d . U . . .
N005 N 0.6474(5) 0.6359(9) 0.4325(2) 0.069(2) Uani 1 1 d . . . . .
N006 N 0.3946(4) 0.6452(9) 0.5657(2) 0.073(2) Uani 1 1 d . . . . .
N007 N 0.0823(5) 0.3951(8) 0.3394(2) 0.078(2) Uani 1 1 d . . . . .
C008 C 0.4432(5) 0.7152(9) 0.3681(2) 0.0558(19) Uani 1 1 d . . . . .
C009 C 0.8214(7) 0.7392(12) 0.4823(3) 0.075(3) Uani 1 1 d . . . . .
H009 H 0.861019 0.700890 0.496002 0.090 Uiso 1 1 calc R . . . .
C00B C 0.2883(5) 0.6527(8) 0.3428(2) 0.0529(17) Uani 1 1 d . . . . .
C00C C 0.0267(5) 0.5602(9) 0.6328(2) 0.061(2) Uani 1 1 d . . . . .
H00C H 0.065509 0.554405 0.615693 0.073 Uiso 1 1 calc R . . . .
C00D C 0.7017(6) 0.7277(10) 0.4466(2) 0.059(2) Uani 1 1 d . . . . .
C00E C -0.1006(5) 0.4822(9) 0.6585(3) 0.063(2) Uani 1 1 d . . . . .
C00F C -0.0418(6) 0.4743(8) 0.6340(2) 0.064(2) Uani 1 1 d . . . . .
H00F H -0.046902 0.411366 0.617854 0.077 Uiso 1 1 calc R . . . .
C00G C 0.0366(5) 0.6518(8) 0.6566(2) 0.0507(17) Uani 1 1 d . . . . .
C00H C 0.1919(5) 0.7242(8) 0.6308(2) 0.0516(18) Uani 1 1 d . . . . .
C00I C 0.1806(6) 0.7218(12) 0.5976(3) 0.073(3) Uani 1 1 d . . . . .
H00I H 0.127181 0.737221 0.589118 0.087 Uiso 1 1 calc R . . . .
C00J C 0.3264(5) 0.6725(10) 0.5881(3) 0.064(2) Uani 1 1 d . . . . .
C00L C 0.3989(5) 0.8854(5) 0.29634(19) 0.0898(10) Uani 1 1 d . U . . .
C01W C 0.4225(5) 0.9412(6) 0.26657(17) 0.0898(10) Uani 1 1 d G . . . .
H01W H 0.450021 0.892658 0.250617 0.108 Uiso 1 1 calc R . . . .
C024 C 0.4050(5) 1.0695(7) 0.26064(15) 0.0898(10) Uani 1 1 d G . . . .
H024 H 0.420794 1.106869 0.240720 0.108 Uiso 1 1 calc R . . . .
C02E C 0.3639(5) 1.1421(5) 0.28448(19) 0.0898(10) Uani 1 1 d G . . . .
H02E H 0.352200 1.227955 0.280512 0.108 Uiso 1 1 calc R . . . .
C01I C 0.3403(5) 1.0863(7) 0.31425(17) 0.0898(10) Uani 1 1 d G . . . .
C00A C 0.3578(5) 0.9579(7) 0.32018(15) 0.0898(10) Uani 1 1 d G . . . .
C00M C 0.5083(5) 0.6698(11) 0.5333(2) 0.066(2) Uani 1 1 d . . . . .
C00N C 0.4468(6) 0.7334(13) 0.5532(3) 0.071(3) Uani 1 1 d . . . . .
C00O C 0.7613(5) 0.6660(11) 0.4662(2) 0.067(3) Uani 1 1 d . . . . .
C00P C 0.6695(6) 0.5191(11) 0.4444(2) 0.071(2) Uani 1 1 d . . . . .
C00Q C -0.0222(6) 0.6582(9) 0.6814(2) 0.062(2) Uani 1 1 d . . . . .
H00Q H -0.015799 0.718763 0.698084 0.075 Uiso 1 1 calc R . . . .
C00R C 0.0327(5) 0.3617(9) 0.3659(2) 0.109(2) Uani 1 1 d . . . . .
C01L C 0.0185(5) 0.4273(7) 0.3953(3) 0.109(2) Uani 1 1 d G . . . .
H01L H 0.042357 0.507553 0.398568 0.131 Uiso 1 1 calc R . . . .
C028 C -0.0315(5) 0.3729(9) 0.4197(2) 0.109(2) Uani 1 1 d G . . . .
H028 H -0.041056 0.416763 0.439353 0.131 Uiso 1 1 calc R . . . .
C01Y C -0.0672(5) 0.2529(9) 0.4148(2) 0.109(2) Uani 1 1 d G . . . .
H01Y H -0.100686 0.216548 0.431137 0.131 Uiso 1 1 calc R . . . .
C1 C -0.0530(5) 0.1874(7) 0.3854(3) 0.109(2) Uani 1 1 d G . . . .
H1 H -0.076905 0.107122 0.382136 0.131 Uiso 1 1 calc R . . . .
C00K C -0.0030(5) 0.2418(9) 0.3610(2) 0.109(2) Uani 1 1 d G . . . .
C00S C 0.2271(6) 0.6626(9) 0.3179(2) 0.067(2) Uani 1 1 d . . . . .
H00S H 0.232100 0.726285 0.301999 0.081 Uiso 1 1 calc R . . . .
O00T O 0.1503(5) 0.7540(8) 0.6917(2) 0.080(2) Uani 1 1 d . U . . .
C00U C 0.1497(5) 0.4871(9) 0.3404(2) 0.060(2) Uani 1 1 d . . . . .
C00V C 0.5786(5) 0.6608(10) 0.4113(2) 0.062(2) Uani 1 1 d . . . . .
C00W C 0.2769(5) 0.5587(8) 0.3664(2) 0.0543(18) Uani 1 1 d . . . . .
H00W H 0.315622 0.551349 0.383556 0.065 Uiso 1 1 calc R . . . .
C00X C 0.7405(6) 0.5276(11) 0.4651(2) 0.069(2) Uani 1 1 d . . . . .
C00Y C 0.8213(8) 0.8703(17) 0.4776(3) 0.098(4) Uani 1 1 d . . . . .
H00Y H 0.861627 0.920945 0.487879 0.117 Uiso 1 1 calc R . . . .
C00Z C 0.2480(6) 0.6964(11) 0.5754(2) 0.072(2) Uani 1 1 d . . . . .
H00Z H 0.239032 0.695954 0.552741 0.087 Uiso 1 1 calc R . . . .
C010 C 0.0475(9) 0.9594(14) 0.6306(4) 0.0984(12) Uani 1 1 d . . . . .
H010 H 0.032942 0.920462 0.610730 0.118 Uiso 1 1 calc R . . . .
B011 B 0.1166(8) 0.7486(13) 0.6562(3) 0.072(2) Uani 1 1 d . U . . .
C012 C 0.4357(6) 0.7195(11) 0.4028(2) 0.067(2) Uani 1 1 d . . . . .
H012 H 0.383966 0.741867 0.411851 0.080 Uiso 1 1 calc R . . . .
C013 C 0.5232(6) 0.6890(14) 0.3577(3) 0.084(3) Uani 1 1 d . . . . .
H013 H 0.533102 0.690070 0.335035 0.100 Uiso 1 1 calc R . . . .
C014 C 0.4902(6) 0.5394(12) 0.5333(3) 0.073(3) Uani 1 1 d . . . . .
C015 C 0.4992(6) 0.6929(13) 0.4234(2) 0.077(3) Uani 1 1 d . . . . .
H015 H 0.490357 0.695942 0.446104 0.093 Uiso 1 1 calc R . . . .
C016 C -0.0927(6) 0.5741(11) 0.6822(3) 0.074(3) Uani 1 1 d . . . . .
H016 H -0.132950 0.581818 0.698694 0.089 Uiso 1 1 calc R . . . .
C017 C 0.2099(5) 0.4759(9) 0.3653(2) 0.062(2) Uani 1 1 d . . . . .
H017 H 0.204606 0.412166 0.381172 0.074 Uiso 1 1 calc R . . . .
C018 C 0.3380(6) 0.6728(15) 0.6218(3) 0.096(4) Uani 1 1 d . . . . .
H018 H 0.391547 0.658701 0.630346 0.115 Uiso 1 1 calc R . . . .
C019 C 0.1602(6) 0.5806(9) 0.3167(2) 0.066(2) Uani 1 1 d . . . . .
H019 H 0.121197 0.588089 0.299683 0.079 Uiso 1 1 calc R . . . .
C01C C 0.2720(6) 0.6937(12) 0.6433(2) 0.070(3) Uani 1 1 d . . . . .
H01C H 0.280461 0.687579 0.665933 0.084 Uiso 1 1 calc R . . . .
C01E C 0.4500(6) 0.8646(13) 0.5559(3) 0.078(3) Uani 1 1 d . . . . .
H01E H 0.411699 0.906348 0.569516 0.093 Uiso 1 1 calc R . . . .
C01F C -0.1357(5) 0.2919(7) 0.7145(2) 0.110(2) Uani 1 1 d . . . . .
H01F H -0.099565 0.357154 0.721062 0.132 Uiso 1 1 calc R . . . .
C01Q C -0.1519(6) 0.1900(9) 0.7356(2) 0.110(2) Uani 1 1 d G . . . .
H01Q H -0.126627 0.187014 0.756345 0.132 Uiso 1 1 calc R . . . .
C02F C -0.2059(6) 0.0924(7) 0.7258(2) 0.110(2) Uani 1 1 d G . . . .
H02F H -0.216756 0.024247 0.739970 0.132 Uiso 1 1 calc R . . . .
C01V C -0.2437(5) 0.0969(7) 0.6949(2) 0.110(2) Uani 1 1 d G . . . .
H01V H -0.279822 0.031618 0.688312 0.132 Uiso 1 1 calc R . . . .
C01T C -0.2275(6) 0.1988(9) 0.6737(2) 0.110(2) Uani 1 1 d G . . . .
C01B C -0.1735(6) 0.2963(7) 0.6835(2) 0.110(2) Uani 1 1 d G . . . .
C01G C 0.4183(5) 0.5249(12) 0.5543(3) 0.074(3) Uani 1 1 d . . . . .
C01H C 0.0762(6) 0.3004(7) 0.3160(2) 0.108(2) Uani 1 1 d . . . . .
C01U C 0.0206(6) 0.2064(8) 0.3267(2) 0.108(2) Uani 1 1 d G . . . .
C02B C 0.0016(5) 0.1034(7) 0.3063(2) 0.108(2) Uani 1 1 d G . . . .
H02B H -0.035549 0.040454 0.313465 0.130 Uiso 1 1 calc R . . . .
C02C C 0.0382(6) 0.0943(7) 0.2752(2) 0.108(2) Uani 1 1 d G . . . .
H02C H 0.025539 0.025407 0.261551 0.130 Uiso 1 1 calc R . . . .
C02Q C 0.0938(5) 0.1884(8) 0.2645(2) 0.108(2) Uani 1 1 d G . . . .
H02Q H 0.118295 0.182344 0.243714 0.130 Uiso 1 1 calc R . . . .
C026 C 0.1128(5) 0.2914(7) 0.2849(2) 0.108(2) Uani 1 1 d G . . . .
H026 H 0.149963 0.354328 0.277790 0.130 Uiso 1 1 calc R . . . .
C01J C 0.5897(7) 0.6615(15) 0.3779(3) 0.094(4) Uani 1 1 d . . . . .
H01J H 0.642213 0.643316 0.368909 0.113 Uiso 1 1 calc R . . . .
C01K C 0.6337(8) 0.4001(13) 0.4383(3) 0.090(3) Uani 1 1 d . . . . .
H01K H 0.588990 0.388127 0.423860 0.107 Uiso 1 1 calc R . . . .
C01M C 0.6997(7) 0.8570(13) 0.4418(3) 0.083(3) Uani 1 1 d . . . . .
H01M H 0.658830 0.894783 0.428584 0.099 Uiso 1 1 calc R . . . .
C01N C 0.3018(8) 0.9558(13) 0.3715(3) 0.0898(10) Uani 1 1 d . . . . .
H01N H 0.288805 0.911298 0.390724 0.108 Uiso 1 1 calc R . . . .
C01O C 0.7738(9) 0.4220(14) 0.4818(3) 0.092(4) Uani 1 1 d . . . . .
H01O H 0.818196 0.431378 0.496624 0.110 Uiso 1 1 calc R . . . .
C01P C 0.2965(7) 1.1452(13) 0.3425(3) 0.0898(10) Uani 1 1 d . . . . .
H01P H 0.278904 1.229804 0.340758 0.108 Uiso 1 1 calc R . . . .
C01R C 0.7590(8) 0.9278(14) 0.4569(3) 0.088(3) Uani 1 1 d . . . . .
H01R H 0.759544 1.016038 0.453788 0.106 Uiso 1 1 calc R . . . .
C01X C 0.6712(12) 0.2997(13) 0.4560(4) 0.117(5) Uani 1 1 d . . . . .
H01X H 0.646762 0.219298 0.453845 0.140 Uiso 1 1 calc R . . . .
C01Z C 0.5222(8) 0.4299(15) 0.5204(3) 0.095(4) Uani 1 1 d . . . . .
H01Z H 0.571695 0.434015 0.508153 0.114 Uiso 1 1 calc R . . . .
C020 C 0.2820(8) 1.0850(12) 0.3690(3) 0.0898(10) Uani 1 1 d . . . . .
H020 H 0.258048 1.127330 0.386936 0.108 Uiso 1 1 calc R . . . .
C021 C 0.3798(8) 0.4074(14) 0.5599(3) 0.098(4) Uani 1 1 d . . . . .
H021 H 0.331880 0.401494 0.573030 0.118 Uiso 1 1 calc R . . . .
C022 C -0.2333(5) 0.4165(7) 0.6048(2) 0.1048(19) Uani 1 1 d . . . . .
H022 H -0.208674 0.495023 0.599964 0.126 Uiso 1 1 calc R . . . .
C01A C -0.2156(5) 0.3559(8) 0.6346(2) 0.1048(19) Uani 1 1 d G . . . .
C02N C -0.2524(6) 0.2385(8) 0.6419(2) 0.1048(19) Uani 1 1 d G . . . .
C02H C -0.3070(5) 0.1818(7) 0.6194(2) 0.1048(19) Uani 1 1 d G . . . .
H02H H -0.331613 0.103272 0.624264 0.126 Uiso 1 1 calc R . . . .
C02M C -0.3247(5) 0.2424(8) 0.5896(2) 0.1048(19) Uani 1 1 d G . . . .
H02M H -0.361188 0.204424 0.574571 0.126 Uiso 1 1 calc R . . . .
C02J C -0.2879(5) 0.3598(8) 0.5823(2) 0.1048(19) Uani 1 1 d G . . . .
H02J H -0.299719 0.400299 0.562420 0.126 Uiso 1 1 calc R . . . .
C023 C 0.5092(7) 0.9359(13) 0.5386(3) 0.084(3) Uani 1 1 d . . . . .
H023 H 0.508940 1.024883 0.539665 0.101 Uiso 1 1 calc R . . . .
C025 C 0.4835(11) 0.3115(15) 0.5248(4) 0.116(5) Uani 1 1 d . . . . .
H025 H 0.504542 0.240700 0.513573 0.139 Uiso 1 1 calc R . . . .
C027 C 0.4155(8) 0.2963(15) 0.5451(3) 0.096(4) Uani 1 1 d . . . . .
H027 H 0.393157 0.215486 0.549201 0.115 Uiso 1 1 calc R . . . .
C029 C 0.7403(10) 0.3084(18) 0.4760(4) 0.114(5) Uani 1 1 d . . . . .
H029 H 0.763382 0.235173 0.485449 0.136 Uiso 1 1 calc R . . . .
C02A C 0.5681(8) 0.7450(16) 0.5169(3) 0.089(4) Uani 1 1 d . . . . .
H02A H 0.608434 0.705464 0.503785 0.107 Uiso 1 1 calc R . . . .
C02D C 0.5685(8) 0.8723(14) 0.5198(3) 0.090(3) Uani 1 1 d . . . . .
H02D H 0.609786 0.919271 0.508959 0.108 Uiso 1 1 calc R . . . .
B02G B 0.3696(7) 0.7442(12) 0.3419(3) 0.067(2) Uani 1 1 d . U . . .
C02O C 0.0590(8) 1.1478(14) 0.6665(3) 0.0984(12) Uani 1 1 d . . . . .
H02O H 0.051822 1.235351 0.669645 0.118 Uiso 1 1 calc R . . . .
C02P C 0.0284(8) 1.0959(13) 0.6372(3) 0.0984(12) Uani 1 1 d . . . . .
H02P H -0.002740 1.144759 0.622414 0.118 Uiso 1 1 calc R . . . .
C02R C 0.1301(5) 1.1244(6) 0.7207(2) 0.0984(12) Uani 1 1 d . . . . .
H02R H 0.123822 1.209615 0.726899 0.118 Uiso 1 1 calc R . . . .
C02K C 0.1714(5) 1.0392(8) 0.74146(17) 0.0984(12) Uani 1 1 d G . . . .
H02K H 0.192808 1.067310 0.761582 0.118 Uiso 1 1 calc R . . . .
C02L C 0.1808(5) 0.9118(7) 0.7322(2) 0.0984(12) Uani 1 1 d G . . . .
H02L H 0.208459 0.854803 0.746079 0.118 Uiso 1 1 calc R . . . .
C01S C 0.1489(5) 0.8698(6) 0.7021(2) 0.0984(12) Uani 1 1 d G U . . .
C01D C 0.1075(5) 0.9550(8) 0.68133(18) 0.0984(12) Uani 1 1 d G . . . .
C02I C 0.0981(5) 1.0824(7) 0.6906(2) 0.0984(12) Uani 1 1 d G . . . .


_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
O001 C00L 1.426(9) . ?
O001 B02G 1.543(15) . ?
N002 C00E 1.407(12) . ?
N002 C01B 1.379(10) . ?
N002 C01A 1.365(11) . ?
N003 C010 1.291(19) . ?
N003 B011 1.635(19) . ?
N003 C01D 1.313(12) . ?
N004 C00A 1.284(11) . ?
N004 C01N 1.341(17) . ?
N004 B02G 1.651(18) . ?
N005 C00D 1.411(14) . ?
N005 C00P 1.359(14) . ?
N005 C00V 1.414(11) . ?
N006 C00J 1.443(11) . ?
N006 C00N 1.339(14) . ?
N006 C01G 1.390(15) . ?
N007 C00R 1.376(11) . ?
N007 C00U 1.440(11) . ?
N007 C01H 1.372(11) . ?
C008 C012 1.409(13) . ?
C008 C013 1.368(13) . ?
C008 B02G 1.609(14) . ?
C009 C00O 1.387(15) . ?
C009 C00Y 1.38(2) . ?
C00B C00S 1.403(12) . ?
C00B C00W 1.384(12) . ?
C00B B02G 1.607(13) . ?
C00C C00F 1.412(12) . ?
C00C C00G 1.366(12) . ?
C00D C00O 1.392(12) . ?
C00D C01M 1.365(16) . ?
C00E C00F 1.365(13) . ?
C00E C016 1.363(14) . ?
C00G C00Q 1.373(12) . ?
C00G B011 1.624(14) . ?
C00H C00I 1.356(14) . ?
C00H B011 1.598(15) . ?
C00H C01C 1.406(12) . ?
C00I C00Z 1.424(13) . ?
C00J C00Z 1.371(13) . ?
C00J C018 1.377(16) . ?
C00L C01W 1.3900 . ?
C00L C00A 1.3900 . ?
C01W C024 1.3900 . ?
C024 C02E 1.3900 . ?
C02E C01I 1.3900 . ?
C01I C00A 1.3900 . ?
C01I C01P 1.473(15) . ?
C00M C00N 1.432(15) . ?
C00M C014 1.392(16) . ?
C00M C02A 1.399(16) . ?
C00N C01E 1.375(17) . ?
C00O C00X 1.484(16) . ?
C00P C00X 1.408(14) . ?
C00P C01K 1.389(17) . ?
C00Q C016 1.424(13) . ?
C00R C01L 1.3900 . ?
C00R C00K 1.3900 . ?
C01L C028 1.3900 . ?
C028 C01Y 1.3900 . ?
C01Y C1 1.3900 . ?
C1 C00K 1.3900 . ?
C00K C01U 1.483(12) . ?
C00S C019 1.366(13) . ?
O00T B011 1.535(15) . ?
O00T C01S 1.281(9) . ?
C00U C017 1.395(12) . ?
C00U C019 1.378(13) . ?
C00V C015 1.395(12) . ?
C00V C01J 1.362(14) . ?
C00W C017 1.372(12) . ?
C00X C01O 1.400(16) . ?
C00Y C01R 1.429(19) . ?
C010 C02P 1.48(2) . ?
C012 C015 1.339(13) . ?
C013 C01J 1.368(14) . ?
C014 C01G 1.432(14) . ?
C014 C01Z 1.358(17) . ?
C018 C01C 1.378(14) . ?
C01E C023 1.390(15) . ?
C01F C01Q 1.3900 . ?
C01F C01B 1.3900 . ?
C01Q C02F 1.3900 . ?
C02F C01V 1.3900 . ?
C01V C01T 1.3900 . ?
C01T C01B 1.3900 . ?
C01T C02N 1.411(11) . ?
C01G C021 1.391(17) . ?
C01H C01U 1.3900 . ?
C01H C026 1.3900 . ?
C01U C02B 1.3900 . ?
C02B C02C 1.3900 . ?
C02C C02Q 1.3900 . ?
C02Q C026 1.3900 . ?
C01K C01X 1.402(19) . ?
C01M C01R 1.345(17) . ?
C01N C020 1.389(19) . ?
C01O C029 1.32(2) . ?
C01P C020 1.266(16) . ?
C01X C029 1.37(2) . ?
C01Z C025 1.39(2) . ?
C021 C027 1.424(19) . ?
C022 C01A 1.3900 . ?
C022 C02J 1.3900 . ?
C01A C02N 1.3900 . ?
C02N C02H 1.3900 . ?
C02H C02M 1.3900 . ?
C02M C02J 1.3900 . ?
C023 C02D 1.381(18) . ?
C025 C027 1.369(19) . ?
C02A C02D 1.33(2) . ?
C02O C02P 1.391(18) . ?
C02O C02I 1.344(16) . ?
C02R C02K 1.3900 . ?
C02R C02I 1.3900 . ?
C02K C02L 1.3900 . ?
C02L C01S 1.3900 . ?
C01S C01D 1.3900 . ?
C01D C02I 1.3900 . ?

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
C00L O001 B02G 108.3(8) . . ?
C01B N002 C00E 125.5(9) . . ?
C01A N002 C00E 124.4(8) . . ?
C01A N002 C01B 105.3(8) . . ?
C010 N003 B011 131.4(12) . . ?
C010 N003 C01D 120.9(12) . . ?
C01D N003 B011 107.7(11) . . ?
C00A N004 C01N 118.8(11) . . ?
C00A N004 B02G 109.5(10) . . ?
C01N N004 B02G 131.7(10) . . ?
C00D N005 C00V 126.5(9) . . ?
C00P N005 C00D 107.9(8) . . ?
C00P N005 C00V 125.5(9) . . ?
C00N N006 C00J 124.5(9) . . ?
C00N N006 C01G 109.2(8) . . ?
C01G N006 C00J 126.2(8) . . ?
C00R N007 C00U 125.1(9) . . ?
C01H N007 C00R 108.3(8) . . ?
C01H N007 C00U 123.5(9) . . ?
C012 C008 B02G 126.1(9) . . ?
C013 C008 C012 113.2(9) . . ?
C013 C008 B02G 120.6(9) . . ?
C00Y C009 C00O 118.7(11) . . ?
C00S C00B B02G 119.9(8) . . ?
C00W C00B C00S 117.2(8) . . ?
C00W C00B B02G 122.8(8) . . ?
C00G C00C C00F 120.7(8) . . ?
C00O C00D N005 109.4(9) . . ?
C01M C00D N005 126.9(9) . . ?
C01M C00D C00O 123.7(11) . . ?
C00F C00E N002 121.5(9) . . ?
C016 C00E N002 119.1(8) . . ?
C016 C00E C00F 119.3(8) . . ?
C00E C00F C00C 121.0(8) . . ?
C00C C00G C00Q 118.1(8) . . ?
C00C C00G B011 121.3(8) . . ?
C00Q C00G B011 120.6(8) . . ?
C00I C00H B011 122.8(8) . . ?
C00I C00H C01C 118.0(8) . . ?
C01C C00H B011 119.0(9) . . ?
C00H C00I C00Z 121.9(9) . . ?
C00Z C00J N006 118.9(9) . . ?
C00Z C00J C018 119.5(8) . . ?
C018 C00J N006 121.5(8) . . ?
C01W C00L O001 129.3(6) . . ?
C01W C00L C00A 120.0 . . ?
C00A C00L O001 110.7(6) . . ?
C024 C01W C00L 120.0 . . ?
C01W C024 C02E 120.0 . . ?
C01I C02E C024 120.0 . . ?
C02E C01I C00A 120.0 . . ?
C02E C01I C01P 128.7(7) . . ?
C00A C01I C01P 111.3(7) . . ?
N004 C00A C00L 113.5(8) . . ?
N004 C00A C01I 126.5(8) . . ?
C01I C00A C00L 120.0 . . ?
C014 C00M C00N 108.2(9) . . ?
C014 C00M C02A 133.7(11) . . ?
C02A C00M C00N 118.0(11) . . ?
N006 C00N C00M 108.4(11) . . ?
N006 C00N C01E 132.8(10) . . ?
C01E C00N C00M 118.8(10) . . ?
C009 C00O C00D 118.8(11) . . ?
C009 C00O C00X 134.8(9) . . ?
C00D C00O C00X 106.4(9) . . ?
N005 C00P C00X 111.2(10) . . ?
N005 C00P C01K 129.4(10) . . ?
C01K C00P C00X 119.3(10) . . ?
C00G C00Q C016 121.4(9) . . ?
N007 C00R C01L 129.4(7) . . ?
N007 C00R C00K 110.5(7) . . ?
C01L C00R C00K 120.0 . . ?
C00R C01L C028 120.0 . . ?
C01Y C028 C01L 120.0 . . ?
C028 C01Y C1 120.0 . . ?
C00K C1 C01Y 120.0 . . ?
C00R C00K C01U 104.8(7) . . ?
C1 C00K C00R 120.0 . . ?
C1 C00K C01U 135.1(7) . . ?
C019 C00S C00B 121.4(9) . . ?
C01S O00T B011 109.6(9) . . ?
C017 C00U N007 118.3(9) . . ?
C019 C00U N007 123.0(8) . . ?
C019 C00U C017 118.6(8) . . ?
C015 C00V N005 122.0(8) . . ?
C01J C00V N005 120.2(8) . . ?
C01J C00V C015 117.7(8) . . ?
C017 C00W C00B 121.7(8) . . ?
C00P C00X C00O 105.0(9) . . ?
C01O C00X C00O 132.0(10) . . ?
C01O C00X C00P 122.8(11) . . ?
C009 C00Y C01R 119.9(12) . . ?
C00J C00Z C00I 118.8(9) . . ?
N003 C010 C02P 116.5(14) . . ?
C00G B011 N003 110.8(9) . . ?
C00H B011 N003 109.9(9) . . ?
C00H B011 C00G 119.5(9) . . ?
O00T B011 N003 97.3(9) . . ?
O00T B011 C00G 106.8(9) . . ?
O00T B011 C00H 110.2(9) . . ?
C015 C012 C008 123.3(9) . . ?
C008 C013 C01J 125.1(10) . . ?
C00M C014 C01G 105.7(9) . . ?
C01Z C014 C00M 138.3(11) . . ?
C01Z C014 C01G 116.0(12) . . ?
C012 C015 C00V 120.9(9) . . ?
C00E C016 C00Q 119.5(8) . . ?
C00W C017 C00U 120.3(9) . . ?
C00J C018 C01C 121.4(9) . . ?
C00S C019 C00U 120.9(8) . . ?
C018 C01C C00H 120.1(9) . . ?
C00N C01E C023 121.3(11) . . ?
C01Q C01F C01B 120.0 . . ?
C01F C01Q C02F 120.0 . . ?
C01V C02F C01Q 120.0 . . ?
C02F C01V C01T 120.0 . . ?
C01V C01T C02N 137.3(7) . . ?
C01B C01T C01V 120.0 . . ?
C01B C01T C02N 102.6(7) . . ?
N002 C01B C01F 126.7(7) . . ?
N002 C01B C01T 113.2(7) . . ?
C01T C01B C01F 120.0 . . ?
N006 C01G C014 108.5(10) . . ?
N006 C01G C021 128.6(9) . . ?
C021 C01G C014 122.8(11) . . ?
N007 C01H C01U 109.9(7) . . ?
N007 C01H C026 130.1(7) . . ?
C01U C01H C026 120.0 . . ?
C01H C01U C00K 106.0(7) . . ?
C02B C01U C00K 133.9(7) . . ?
C02B C01U C01H 120.0 . . ?
C01U C02B C02C 120.0 . . ?
C02Q C02C C02B 120.0 . . ?
C026 C02Q C02C 120.0 . . ?
C02Q C026 C01H 120.0 . . ?
C00V C01J C013 119.6(9) . . ?
C00P C01K C01X 113.9(13) . . ?
C01R C01M C00D 117.6(12) . . ?
N004 C01N C020 120.7(12) . . ?
C029 C01O C00X 117.9(12) . . ?
C020 C01P C01I 122.5(13) . . ?
C01M C01R C00Y 121.3(14) . . ?
C029 C01X C01K 126.5(15) . . ?
C014 C01Z C025 122.2(11) . . ?
C01P C020 C01N 120.1(15) . . ?
C01G C021 C027 118.4(11) . . ?
C01A C022 C02J 120.0 . . ?
N002 C01A C022 130.7(7) . . ?
N002 C01A C02N 109.2(7) . . ?
C02N C01A C022 120.0 . . ?
C01A C02N C01T 109.6(7) . . ?
C02H C02N C01T 130.4(7) . . ?
C02H C02N C01A 120.0 . . ?
C02N C02H C02M 120.0 . . ?
C02J C02M C02H 120.0 . . ?
C02M C02J C022 120.0 . . ?
C02D C023 C01E 118.8(12) . . ?
C027 C025 C01Z 122.0(13) . . ?
C025 C027 C021 118.2(14) . . ?
C01O C029 C01X 119.2(14) . . ?
C02D C02A C00M 121.4(12) . . ?
C02A C02D C023 121.6(12) . . ?
O001 B02G N004 98.0(8) . . ?
O001 B02G C008 110.0(9) . . ?
O001 B02G C00B 111.9(8) . . ?
C008 B02G N004 108.5(9) . . ?
C008 B02G C00B 117.3(8) . . ?
C00B B02G N004 109.3(9) . . ?
C02I C02O C02P 125.6(13) . . ?
C02O C02P C010 117.3(15) . . ?
C02K C02R C02I 120.0 . . ?
C02L C02K C02R 120.0 . . ?
C02K C02L C01S 120.0 . . ?
O00T C01S C02L 125.4(7) . . ?
O00T C01S C01D 114.6(7) . . ?
C02L C01S C01D 120.0 . . ?
N003 C01D C01S 110.3(8) . . ?
N003 C01D C02I 129.7(8) . . ?
C02I C01D C01S 120.0 . . ?
C02O C02I C02R 130.1(8) . . ?
C02O C02I C01D 109.9(8) . . ?
C01D C02I C02R 120.0 . . ?

_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 2.122
_oxdiff_exptl_absorpt_empirical_full_min 0.410
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8(13)
2 0.2(13)

####################################################################### 
# 
# 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_P21212_a
_database_code_depnum_ccdc_archive 'CCDC 2032303'
loop_
_audit_author_name
_audit_author_address
'Qi Yanyu'
;Shenzhen University
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H72 B F2 N3'
_chemical_formula_weight         859.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.8884(14)
_cell_length_b                   26.165(4)
_cell_length_c                   9.4211(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2437.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.357
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21877
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         56.968
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4925
_reflns_number_gt                4212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.989

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1561 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.22(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4925
_refine_ls_number_parameters     323
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1_1 C 0.7190(3) 0.29532(9) 0.2237(3) 0.0401(5) Uani 1 1 d . . . . .
C2_1 C 0.7417(3) 0.28230(10) 0.3654(3) 0.0526(7) Uani 1 1 d . . . . .
H2_1 H 0.786462 0.305697 0.426511 0.063 Uiso 1 1 calc R U . . .
C3_1 C 0.6997(4) 0.23603(12) 0.4167(4) 0.0729(10) Uani 1 1 d . . . . .
H3_1 H 0.714075 0.227672 0.513667 0.088 Uiso 1 1 calc R U . . .
C4_1 C 0.6365(5) 0.20141(13) 0.3279(4) 0.0834(13) Uani 1 1 d . . . . .
H4_1 H 0.610355 0.168761 0.362457 0.100 Uiso 1 1 calc R U . . .
C5_1 C 0.6121(4) 0.21468(11) 0.1894(3) 0.0641(9) Uani 1 1 d . . . . .
H5_1 H 0.566775 0.191028 0.129460 0.077 Uiso 1 1 calc R U . . .
C6_1 C 0.6512(3) 0.26144(9) 0.1341(3) 0.0413(6) Uani 1 1 d . . . . .
C7_1 C 0.7759(2) 0.35050(8) 0.0228(2) 0.0358(5) Uani 1 1 d . . . . .
C8_1 C 0.7092(2) 0.31761(9) -0.0718(3) 0.0376(5) Uani 1 1 d . . . . .
C9_1 C 0.6078(3) 0.27836(9) -0.0149(3) 0.0416(5) Uani 1 1 d . . . . .
C10_1 C 0.7290(3) 0.32535(10) -0.2168(3) 0.0454(6) Uani 1 1 d . . . . .
H10_1 H 0.686352 0.302895 -0.282217 0.054 Uiso 1 1 calc R U . . .
C11_1 C 0.8087(3) 0.36468(10) -0.2686(3) 0.0460(6) Uani 1 1 d . . . . .
H11_1 H 0.820406 0.368929 -0.367981 0.055 Uiso 1 1 calc R U . . .
C12_1 C 0.8705(3) 0.39737(9) -0.1756(3) 0.0442(6) Uani 1 1 d . . . . .
H12_1 H 0.923530 0.424921 -0.210390 0.053 Uiso 1 1 calc R U . . .
C13_1 C 0.8555(3) 0.39025(9) -0.0301(3) 0.0428(6) Uani 1 1 d . . . . .
H13_1 H 0.899952 0.412696 0.033982 0.051 Uiso 1 1 calc R U . . .
C14_1 C 0.8223(3) 0.38033(8) 0.2650(2) 0.0368(5) Uani 1 1 d . . . . .
C15_1 C 0.7515(3) 0.42449(8) 0.2935(3) 0.0427(6) Uani 1 1 d . . . . .
H15_1 H 0.664304 0.429598 0.253580 0.051 Uiso 1 1 calc R U . . .
C16_1 C 0.8080(3) 0.46152(9) 0.3809(3) 0.0421(6) Uani 1 1 d . . . . .
H16_1 H 0.758588 0.492059 0.397884 0.051 Uiso 1 1 calc R U . . .
C17_1 C 0.9343(2) 0.45568(8) 0.4448(2) 0.0345(5) Uani 1 1 d . . . . .
C18_1 C 1.0032(3) 0.41041(8) 0.4133(3) 0.0399(5) Uani 1 1 d . . . . .
H18_1 H 1.089663 0.404779 0.454242 0.048 Uiso 1 1 calc R U . . .
C19_1 C 0.9491(3) 0.37327(9) 0.3237(3) 0.0423(6) Uani 1 1 d . . . . .
H19_1 H 0.999229 0.343205 0.303010 0.051 Uiso 1 1 calc R U . . .
C20_1 C 0.4694(3) 0.30516(12) -0.0001(4) 0.0627(8) Uani 1 1 d . . . . .
H20A_1 H 0.439714 0.317442 -0.093282 0.094 Uiso 1 1 calc R U . . .
H20B_1 H 0.477759 0.334168 0.065155 0.094 Uiso 1 1 calc R U . . .
H20C_1 H 0.402830 0.280891 0.037298 0.094 Uiso 1 1 calc R U . . .
C21_1 C 0.5898(4) 0.23325(11) -0.1161(3) 0.0602(8) Uani 1 1 d . . . . .
H21A_1 H 0.561797 0.245877 -0.209560 0.090 Uiso 1 1 calc R U . . .
H21B_1 H 0.520467 0.210141 -0.078707 0.090 Uiso 1 1 calc R U . . .
H21C_1 H 0.675655 0.214811 -0.125127 0.090 Uiso 1 1 calc R U . . .
B1_1 B 1.000000 0.500000 0.5431(4) 0.0367(8) Uani 1 2 d S T P . .
F1_1 F 0.89767(18) 0.52131(5) 0.63295(15) 0.0514(4) Uani 1 1 d . . . . .
N1_1 N 0.7628(2) 0.34298(7) 0.1706(2) 0.0415(5) Uani 1 1 d . . . . .
C1_2 C 0.4014(4) 0.36228(17) 0.3812(5) 0.0888(12) Uani 1 1 d . . . . .
H1A_2 H 0.422922 0.384164 0.299846 0.133 Uiso 1 1 calc R U . . .
H1B_2 H 0.303878 0.363399 0.399428 0.133 Uiso 1 1 calc R U . . .
H1C_2 H 0.428592 0.327050 0.360331 0.133 Uiso 1 1 calc R U . . .
C2_2 C 0.4756(4) 0.38084(12) 0.5087(4) 0.0708(9) Uani 1 1 d . . . . .
H2A_2 H 0.573943 0.378559 0.490160 0.085 Uiso 1 1 calc R U . . .
H2AB_2 H 0.454839 0.357974 0.589579 0.085 Uiso 1 1 calc R U . . .
C3_2 C 0.4412(4) 0.43571(14) 0.5509(4) 0.0715(9) Uani 1 1 d . . . . .
H3A_2 H 0.442298 0.457861 0.465774 0.086 Uiso 1 1 calc R U . . .
H3AB_2 H 0.349246 0.436893 0.592435 0.086 Uiso 1 1 calc R U . . .
C4_2 C 0.5417(4) 0.45489(12) 0.6568(3) 0.0606(8) Uani 1 1 d . . . . .
H4A_2 H 0.625266 0.464237 0.605086 0.073 Uiso 1 1 calc R U . . .
H4AB_2 H 0.564727 0.426341 0.721392 0.073 Uiso 1 1 calc R U . . .
C5_2 C 0.6239(4) 0.51322(14) 0.8374(4) 0.0756(10) Uani 1 1 d D U . . .
H5A_2 H 0.704335 0.513139 0.774760 0.091 Uiso 0.700(8) 1 calc R U P A 1
H5B_2 H 0.636446 0.485438 0.907496 0.091 Uiso 0.700(8) 1 calc R U P A 1
H5C_2 H 0.667808 0.481486 0.871362 0.091 Uiso 0.300(8) 1 calc R U P A 2
H5D_2 H 0.690429 0.532627 0.780238 0.091 Uiso 0.300(8) 1 calc R U P A 2
C6_2 C 0.6220(7) 0.5647(3) 0.9191(8) 0.0790(17) Uani 0.700(8) 1 d D U P A 1
H6A_2 H 0.551642 0.562837 0.993738 0.095 Uiso 0.700(8) 1 calc R U P A 1
H6AB_2 H 0.595641 0.592178 0.852413 0.095 Uiso 0.700(8) 1 calc R U P A 1
C7_2 C 0.7583(7) 0.5795(2) 0.9897(7) 0.0801(17) Uani 0.700(8) 1 d D U P A 1
H7A_2 H 0.825609 0.586786 0.914487 0.096 Uiso 0.700(8) 1 calc R U P A 1
H7AB_2 H 0.745511 0.611211 1.045485 0.096 Uiso 0.700(8) 1 calc R U P A 1
C8_2 C 0.8123(10) 0.5389(3) 1.0845(10) 0.109(3) Uani 0.700(8) 1 d D U P A 1
H8A_2 H 0.843083 0.509871 1.027112 0.164 Uiso 0.700(8) 1 calc R U P A 1
H8B_2 H 0.741012 0.527519 1.149483 0.164 Uiso 0.700(8) 1 calc R U P A 1
H8C_2 H 0.888490 0.552443 1.139379 0.164 Uiso 0.700(8) 1 calc R U P A 1
C6A_2 C 0.5778(17) 0.5450(7) 0.9622(15) 0.078(3) Uani 0.300(8) 1 d D U P A 2
H6AA_2 H 0.497381 0.528880 1.006047 0.093 Uiso 0.300(8) 1 calc R U P A 2
H6AC_2 H 0.551672 0.579468 0.928905 0.093 Uiso 0.300(8) 1 calc R U P A 2
C7A_2 C 0.6897(14) 0.5495(6) 1.0720(14) 0.081(3) Uani 0.300(8) 1 d D U P A 2
H7AA_2 H 0.667014 0.577771 1.137723 0.097 Uiso 0.300(8) 1 calc R U P A 2
H7AC_2 H 0.692639 0.517580 1.128235 0.097 Uiso 0.300(8) 1 calc R U P A 2
C8A_2 C 0.820(2) 0.5586(10) 1.014(3) 0.131(6) Uani 0.300(8) 1 d D U P A 2
H8AA_2 H 0.832028 0.538049 0.928356 0.196 Uiso 0.300(8) 1 calc R U P A 2
H8AB_2 H 0.889116 0.549189 1.084263 0.196 Uiso 0.300(8) 1 calc R U P A 2
H8AC_2 H 0.829210 0.594937 0.990676 0.196 Uiso 0.300(8) 1 calc R U P A 2
N1_2 N 0.500000 0.500000 0.7463(4) 0.0565(9) Uani 1 2 d S T P A .


_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
C1_1 C6_1 1.395(3) . ?
C1_1 C2_1 1.396(4) . ?
C1_1 N1_1 1.412(3) . ?
C2_1 C3_1 1.368(4) . ?
C3_1 C4_1 1.382(5) . ?
C4_1 C5_1 1.372(4) . ?
C5_1 C6_1 1.385(3) . ?
C6_1 C9_1 1.533(4) . ?
C7_1 C13_1 1.396(3) . ?
C7_1 C8_1 1.404(3) . ?
C7_1 N1_1 1.412(3) . ?
C8_1 C10_1 1.395(3) . ?
C8_1 C9_1 1.532(3) . ?
C9_1 C21_1 1.528(4) . ?
C9_1 C20_1 1.544(4) . ?
C10_1 C11_1 1.385(4) . ?
C11_1 C12_1 1.368(4) . ?
C12_1 C13_1 1.391(4) . ?
C14_1 C15_1 1.377(3) . ?
C14_1 C19_1 1.383(4) . ?
C14_1 N1_1 1.446(3) . ?
C15_1 C16_1 1.389(3) . ?
C16_1 C17_1 1.395(4) . ?
C17_1 C18_1 1.398(3) . ?
C17_1 B1_1 1.620(3) . ?
C18_1 C19_1 1.393(3) . ?
B1_1 F1_1 1.433(3) . ?
B1_1 F1_1 1.433(3) 2_765 ?
C1_2 C2_2 1.489(5) . ?
C2_2 C3_2 1.528(4) . ?
C3_2 C4_2 1.495(5) . ?
C4_2 N1_2 1.508(3) . ?
C5_2 C6A_2 1.510(13) . ?
C5_2 N1_2 1.536(4) . ?
C5_2 C6_2 1.552(6) . ?
C6_2 C7_2 1.552(8) . ?
C7_2 C8_2 1.488(7) . ?
C6A_2 C7A_2 1.519(16) . ?
C7A_2 C8A_2 1.42(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
C6_1 C1_1 C2_1 120.0(2) . . ?
C6_1 C1_1 N1_1 119.6(2) . . ?
C2_1 C1_1 N1_1 120.3(2) . . ?
C3_1 C2_1 C1_1 120.3(3) . . ?
C2_1 C3_1 C4_1 120.2(3) . . ?
C5_1 C4_1 C3_1 119.3(3) . . ?
C4_1 C5_1 C6_1 122.1(3) . . ?
C5_1 C6_1 C1_1 117.9(2) . . ?
C5_1 C6_1 C9_1 121.4(2) . . ?
C1_1 C6_1 C9_1 120.3(2) . . ?
C13_1 C7_1 C8_1 119.7(2) . . ?
C13_1 C7_1 N1_1 120.5(2) . . ?
C8_1 C7_1 N1_1 119.8(2) . . ?
C10_1 C8_1 C7_1 117.8(2) . . ?
C10_1 C8_1 C9_1 122.1(2) . . ?
C7_1 C8_1 C9_1 119.7(2) . . ?
C21_1 C9_1 C8_1 112.0(2) . . ?
C21_1 C9_1 C6_1 112.4(2) . . ?
C8_1 C9_1 C6_1 109.3(2) . . ?
C21_1 C9_1 C20_1 107.7(2) . . ?
C8_1 C9_1 C20_1 107.9(2) . . ?
C6_1 C9_1 C20_1 107.3(2) . . ?
C11_1 C10_1 C8_1 122.2(2) . . ?
C12_1 C11_1 C10_1 119.5(2) . . ?
C11_1 C12_1 C13_1 120.0(2) . . ?
C12_1 C13_1 C7_1 120.8(2) . . ?
C15_1 C14_1 C19_1 119.6(2) . . ?
C15_1 C14_1 N1_1 118.7(2) . . ?
C19_1 C14_1 N1_1 121.6(2) . . ?
C14_1 C15_1 C16_1 119.8(2) . . ?
C15_1 C16_1 C17_1 122.7(2) . . ?
C16_1 C17_1 C18_1 115.9(2) . . ?
C16_1 C17_1 B1_1 121.82(19) . . ?
C18_1 C17_1 B1_1 122.19(19) . . ?
C19_1 C18_1 C17_1 122.2(2) . . ?
C14_1 C19_1 C18_1 119.8(2) . . ?
F1_1 B1_1 F1_1 107.5(3) . 2_765 ?
F1_1 B1_1 C17_1 109.46(11) . . ?
F1_1 B1_1 C17_1 110.02(10) 2_765 . ?
F1_1 B1_1 C17_1 110.02(10) . 2_765 ?
F1_1 B1_1 C17_1 109.46(11) 2_765 2_765 ?
C17_1 B1_1 C17_1 110.3(3) . 2_765 ?
C1_1 N1_1 C7_1 120.03(18) . . ?
C1_1 N1_1 C14_1 120.27(19) . . ?
C7_1 N1_1 C14_1 118.35(18) . . ?
C1_2 C2_2 C3_2 114.0(3) . . ?
C4_2 C3_2 C2_2 109.9(3) . . ?
C3_2 C4_2 N1_2 117.0(3) . . ?
C6A_2 C5_2 N1_2 108.5(6) . . ?
N1_2 C5_2 C6_2 117.6(3) . . ?
C5_2 C6_2 C7_2 114.7(5) . . ?
C8_2 C7_2 C6_2 112.9(6) . . ?
C5_2 C6A_2 C7A_2 110.7(10) . . ?
C8A_2 C7A_2 C6A_2 114.5(15) . . ?
C4_2 N1_2 C4_2 112.0(3) 2_665 . ?
C4_2 N1_2 C5_2 105.69(18) 2_665 2_665 ?
C4_2 N1_2 C5_2 110.76(19) . 2_665 ?
C4_2 N1_2 C5_2 110.76(19) 2_665 . ?
C4_2 N1_2 C5_2 105.70(18) . . ?
C5_2 N1_2 C5_2 112.0(4) 2_665 . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.035



####################################################################### 
# 
# 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_yy
_database_code_depnum_ccdc_archive 'CCDC 2032302'
loop_
_audit_author_name
_audit_author_address
'Qi Yanyu'
;Shenzhen University
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-08-04
_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         'C45 H30 B N3 O3'
_chemical_formula_sum            'C45 H30 B N3 O3'
_chemical_formula_weight         671.53
_chemical_absolute_configuration unk
_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 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.9206(5)
_cell_length_b                   10.7686(4)
_cell_length_c                   38.8131(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6654.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.085
_cell_measurement_theta_min      2.343
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1272 before and 0.0635 after correction. The Ratio of minimum to maximum transmission is 0.8713. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            56163
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         1.963
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7941
_reflns_number_total             13526
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.296
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         13526
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.049
_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)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1550
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0(2)
 1(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C74(H74), C87(H87), C70(H70), C19(H19), C29(H29), C11(H11),
 C62(H62), C17(H17), C75(H75), C59(H59), C81(H81), C10(H10), C60(H60), C51(H51),
  C35(H35), C18(H18), C71(H71), C45(H45), C83(H83), C63(H63), C14(H14),
 C78(H78), C33(H33), C80(H80), C72(H72), C82(H82), C48(H48), C20(H20), C67(H67),
  C32(H32), C42(H42), C43(H43), C30(H30), C38(H38), C65(H65), C21(H21), C3(H3),
 C57(H57), C88(H88), C77(H77), C8(H8), C44(H44), C25(H25), C66(H66), C4(H4),
 C9(H9), C5(H5), C24(H24), C2(H2), C46(H46), C47(H47), C37(H37), C90(H90),
 C36(H36), C89(H89), C56(H56), C23(H23), C55(H55), C54(H54)
;
_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
O5 O 0.5892(2) 0.8010(4) 0.55217(10) 0.0292(10) Uani 1 1 d . . . . .
O2 O 0.8347(2) 0.7985(4) 0.94892(10) 0.0306(10) Uani 1 1 d . . . . .
O1 O 1.2630(3) 1.3284(4) 0.89423(12) 0.0482(12) Uani 1 1 d . . . . .
O3 O 0.4725(3) 0.9225(4) 0.76317(12) 0.0471(12) Uani 1 1 d . . . . .
N4 N 0.6457(3) 0.6531(4) 0.59221(12) 0.0274(11) Uani 1 1 d . . . . .
O4 O 1.0311(3) 1.3062(4) 0.61081(12) 0.0483(12) Uani 1 1 d . . . . .
O6 O 0.2307(3) 0.9610(4) 0.73720(12) 0.0483(12) Uani 1 1 d . . . . .
N7 N 0.8919(3) 0.6500(4) 0.90975(12) 0.0286(12) Uani 1 1 d . . . . .
N3 N 0.9291(3) 1.1013(5) 0.59410(13) 0.0364(13) Uani 1 1 d . . . . .
N5 N 0.3430(3) 0.9179(5) 0.68217(13) 0.0389(13) Uani 1 1 d . . . . .
N2 N 0.5879(3) 0.8865(5) 0.81727(14) 0.0406(14) Uani 1 1 d . . . . .
N1 N 1.1660(3) 1.1166(5) 0.90877(13) 0.0375(13) Uani 1 1 d . . . . .
C64 C 0.5882(4) 0.6859(5) 0.53970(16) 0.0301(15) Uani 1 1 d . . . . .
C73 C 0.5468(3) 0.8323(5) 0.61505(14) 0.0250(13) Uani 1 1 d . . . . .
C58 C 0.8533(3) 1.0265(5) 0.59315(15) 0.0288(14) Uani 1 1 d . . . . .
C69 C 0.6216(4) 0.5974(5) 0.56218(15) 0.0288(14) Uani 1 1 d . . . . .
C16 C 0.9507(4) 0.8815(5) 0.90944(14) 0.0258(13) Uani 1 1 d . . . . .
C15 C 1.0253(4) 0.8470(6) 0.92564(15) 0.0307(14) Uani 1 1 d . . . . .
H15 H 1.027984 0.768859 0.936932 0.037 Uiso 1 1 calc R . . . .
C74 C 0.4668(4) 0.8576(6) 0.60280(15) 0.0343(15) Uani 1 1 d . . . . .
H74 H 0.456963 0.854632 0.578673 0.041 Uiso 1 1 calc R . . . .
C12 C 1.1749(4) 1.2113(6) 0.93362(15) 0.0318(14) Uani 1 1 d . . . . .
C61 C 0.7061(3) 0.8806(5) 0.59198(14) 0.0246(13) Uani 1 1 d . . . . .
C87 C 0.2994(4) 0.7002(6) 0.68379(17) 0.0369(16) Uani 1 1 d . . . . .
H87 H 0.335926 0.682079 0.665085 0.044 Uiso 1 1 calc R . . . .
C84 C 0.2743(4) 1.0575(6) 0.72201(15) 0.0332(15) Uani 1 1 d . . . . .
C50 C 0.9780(3) 1.1004(6) 0.62447(15) 0.0320(14) Uani 1 1 d . . . . .
C7 C 1.2259(4) 1.3122(6) 0.92659(17) 0.0356(16) Uani 1 1 d . . . . .
C27 C 0.8657(4) 0.5943(6) 0.93932(14) 0.0296(14) Uani 1 1 d . . . . .
C70 C 0.6802(3) 0.5849(6) 0.61681(17) 0.0340(15) Uani 1 1 d . . . . .
H70 H 0.694724 0.621662 0.638235 0.041 Uiso 1 1 calc R . . . .
C19 C 0.9280(4) 0.5805(6) 0.88571(16) 0.0346(15) Uani 1 1 d . . . . .
H19 H 0.945991 0.617209 0.864716 0.042 Uiso 1 1 calc R . . . .
C28 C 0.7930(4) 0.8236(5) 0.88551(15) 0.0291(14) Uani 1 1 d . . . . .
C29 C 0.7119(4) 0.8416(6) 0.89766(16) 0.0359(15) Uani 1 1 d . . . . .
H29 H 0.701761 0.839219 0.921768 0.043 Uiso 1 1 calc R . . . .
C11 C 1.1356(4) 1.2064(6) 0.96540(17) 0.0377(15) Uani 1 1 d . . . . .
H11 H 1.099536 1.138709 0.970615 0.045 Uiso 1 1 calc R . . . .
C1 C 1.2180(4) 1.1196(6) 0.87956(16) 0.0354(15) Uani 1 1 d . . . . .
C62 C 0.7089(4) 0.9968(6) 0.60858(16) 0.0322(15) Uani 1 1 d . . . . .
H62 H 0.659888 1.026980 0.619743 0.039 Uiso 1 1 calc R . . . .
C17 C 0.9505(4) 0.9972(6) 0.89342(17) 0.0334(15) Uani 1 1 d . . . . .
H17 H 0.900768 1.024524 0.882185 0.040 Uiso 1 1 calc R . . . .
C86 C 0.2944(4) 0.8209(6) 0.69594(16) 0.0315(15) Uani 1 1 d . . . . .
C31 C 0.6576(4) 0.8655(6) 0.84036(16) 0.0355(15) Uani 1 1 d . . . . .
C79 C 0.3307(4) 1.0381(6) 0.69466(15) 0.0340(15) Uani 1 1 d . . . . .
C40 C 0.4832(4) 0.8060(6) 0.77794(16) 0.0332(15) Uani 1 1 d . . . . .
C75 C 0.4004(4) 0.8873(6) 0.62465(16) 0.0403(16) Uani 1 1 d . . . . .
H75 H 0.346653 0.905641 0.615285 0.048 Uiso 1 1 calc R . . . .
C59 C 0.8537(4) 0.9139(6) 0.57649(16) 0.0335(15) Uani 1 1 d . . . . .
H59 H 0.903035 0.885523 0.565184 0.040 Uiso 1 1 calc R . . . .
C81 C 0.3565(5) 1.2584(6) 0.6943(2) 0.0410(18) Uani 1 1 d . . . . .
H81 H 0.384900 1.327780 0.684706 0.049 Uiso 1 1 calc R . . . .
C10 C 1.1482(5) 1.2991(7) 0.98979(19) 0.0484(18) Uani 1 1 d . . . . .
H10 H 1.119506 1.295893 1.011239 0.058 Uiso 1 1 calc R . . . .
C60 C 0.7812(4) 0.8418(5) 0.57635(15) 0.0317(14) Uani 1 1 d . . . . .
H60 H 0.782517 0.763191 0.565242 0.038 Uiso 1 1 calc R . . . .
C68 C 0.6319(4) 0.4709(6) 0.55483(17) 0.0382(16) Uani 1 1 d . . . . .
C51 C 0.9805(4) 0.9990(6) 0.64606(17) 0.0384(16) Uani 1 1 d . . . . .
H51 H 0.950224 0.926066 0.640105 0.046 Uiso 1 1 calc R . . . .
C53 C 0.9397(4) 1.1993(6) 0.57062(17) 0.0328(15) Uani 1 1 d . . . . .
C35 C 0.6138(4) 1.1117(6) 0.81691(17) 0.0405(16) Uani 1 1 d . . . . .
H35 H 0.652457 1.103502 0.835421 0.049 Uiso 1 1 calc R . . . .
C6 C 1.2654(4) 1.2259(6) 0.87287(18) 0.0379(16) Uani 1 1 d . . . . .
C18 C 1.0206(4) 1.0740(6) 0.89334(16) 0.0359(15) Uani 1 1 d . . . . .
H18 H 1.018123 1.152527 0.882237 0.043 Uiso 1 1 calc R . . . .
C71 C 0.6952(4) 0.4580(6) 0.61114(19) 0.0410(17) Uani 1 1 d . . . . .
H71 H 0.722350 0.410496 0.628494 0.049 Uiso 1 1 calc R . . . .
C45 C 0.4380(4) 0.7113(7) 0.76451(18) 0.0422(17) Uani 1 1 d . . . . .
H45 H 0.399966 0.727203 0.746179 0.051 Uiso 1 1 calc R . . . .
C83 C 0.2611(4) 1.1742(6) 0.73523(16) 0.0413(17) Uani 1 1 d . . . . .
H83 H 0.223402 1.184968 0.753984 0.050 Uiso 1 1 calc R . . . .
C13 C 1.0942(4) 1.0364(5) 0.90944(16) 0.0321(14) Uani 1 1 d . . . . .
C41 C 0.5407(4) 0.7870(6) 0.80487(16) 0.0337(15) Uani 1 1 d . . . . .
C34 C 0.5736(4) 1.0067(6) 0.80376(16) 0.0350(15) Uani 1 1 d . . . . .
C39 C 0.5165(4) 1.0219(6) 0.77710(15) 0.0328(14) Uani 1 1 d . . . . .
C63 C 0.7818(4) 1.0687(6) 0.60906(16) 0.0344(15) Uani 1 1 d . . . . .
H63 H 0.781966 1.146850 0.620406 0.041 Uiso 1 1 calc R . . . .
C14 C 1.0964(4) 0.9236(6) 0.92586(16) 0.0361(15) Uani 1 1 d . . . . .
H14 H 1.146044 0.897532 0.937353 0.043 Uiso 1 1 calc R . . . .
C78 C 0.5570(4) 0.8377(6) 0.65087(15) 0.0349(15) Uani 1 1 d . . . . .
H78 H 0.611049 0.821631 0.660274 0.042 Uiso 1 1 calc R . . . .
C33 C 0.8048(4) 0.8295(6) 0.84983(15) 0.0377(16) Uani 1 1 d . . . . .
H33 H 0.859822 0.820552 0.840670 0.045 Uiso 1 1 calc R . . . .
C52 C 0.9936(4) 1.2958(6) 0.57840(17) 0.0384(16) Uani 1 1 d . . . . .
C80 C 0.3701(4) 1.1414(6) 0.68103(15) 0.0384(16) Uani 1 1 d . . . . .
H80 H 0.407284 1.131590 0.662092 0.046 Uiso 1 1 calc R . . . .
C76 C 0.4122(4) 0.8902(6) 0.65962(16) 0.0349(15) Uani 1 1 d . . . . .
C72 C 0.6714(4) 0.4013(6) 0.58109(19) 0.0427(17) Uani 1 1 d . . . . .
H72 H 0.681514 0.315098 0.577901 0.051 Uiso 1 1 calc R . . . .
C85 C 0.2395(4) 0.8446(6) 0.72273(15) 0.0359(15) Uani 1 1 d . . . . .
C82 C 0.3018(5) 1.2754(7) 0.7216(2) 0.0449(18) Uani 1 1 d . . . . .
H82 H 0.292518 1.356035 0.730809 0.054 Uiso 1 1 calc R . . . .
C48 C 1.0723(4) 1.2082(7) 0.66244(19) 0.0462(18) Uani 1 1 d . . . . .
H48 H 1.104247 1.280089 0.667930 0.055 Uiso 1 1 calc R . . . .
C26 C 0.8304(4) 0.6830(6) 0.96178(15) 0.0301(15) Uani 1 1 d . . . . .
C20 C 0.9397(4) 0.4530(6) 0.89122(19) 0.0407(17) Uani 1 1 d . . . . .
H20 H 0.967426 0.404605 0.874205 0.049 Uiso 1 1 calc R . . . .
C67 C 0.6022(4) 0.4319(7) 0.52260(18) 0.0476(18) Uani 1 1 d . . . . .
H67 H 0.606041 0.346969 0.516177 0.057 Uiso 1 1 calc R . . . .
C49 C 1.0268(4) 1.2046(6) 0.63236(17) 0.0379(16) Uani 1 1 d . . . . .
C32 C 0.7376(4) 0.8483(6) 0.82752(16) 0.0398(16) Uani 1 1 d . . . . .
H32 H 0.746839 0.849172 0.803341 0.048 Uiso 1 1 calc R . . . .
C42 C 0.5477(4) 0.6677(6) 0.81774(17) 0.0386(16) Uani 1 1 d . . . . .
H42 H 0.585050 0.652304 0.836359 0.046 Uiso 1 1 calc R . . . .
C43 C 0.5016(4) 0.5697(7) 0.80407(17) 0.0459(17) Uani 1 1 d . . . . .
H43 H 0.507828 0.488402 0.813185 0.055 Uiso 1 1 calc R . . . .
C30 C 0.6450(4) 0.8630(6) 0.87519(16) 0.0421(17) Uani 1 1 d . . . . .
H30 H 0.590154 0.875882 0.884188 0.050 Uiso 1 1 calc R . . . .
C22 C 0.8714(4) 0.4685(6) 0.94641(17) 0.0381(16) Uani 1 1 d . . . . .
C38 C 0.5014(4) 1.1375(6) 0.76311(16) 0.0406(16) Uani 1 1 d . . . . .
H38 H 0.463082 1.146303 0.744508 0.049 Uiso 1 1 calc R . . . .
C65 C 0.5605(4) 0.6449(7) 0.50799(16) 0.0404(16) Uani 1 1 d . . . . .
H65 H 0.537246 0.701197 0.491750 0.049 Uiso 1 1 calc R . . . .
C21 C 0.9119(4) 0.3975(6) 0.92059(19) 0.0442(17) Uani 1 1 d . . . . .
H21 H 0.919744 0.310822 0.923780 0.053 Uiso 1 1 calc R . . . .
C3 C 1.2757(4) 1.0273(7) 0.82827(17) 0.0461(18) Uani 1 1 d . . . . .
H3 H 1.279594 0.958747 0.812937 0.055 Uiso 1 1 calc R . . . .
C57 C 0.9006(4) 1.1990(6) 0.53838(18) 0.0396(16) Uani 1 1 d . . . . .
H57 H 0.863598 1.133269 0.532380 0.047 Uiso 1 1 calc R . . . .
C88 C 0.2525(4) 0.6053(6) 0.69823(18) 0.0424(16) Uani 1 1 d . . . . .
H88 H 0.257840 0.522876 0.689797 0.051 Uiso 1 1 calc R . . . .
C77 C 0.4911(4) 0.8656(6) 0.67332(16) 0.0384(16) Uani 1 1 d . . . . .
H77 H 0.500077 0.867774 0.697509 0.046 Uiso 1 1 calc R . . . .
C8 C 1.2421(5) 1.4024(6) 0.95102(17) 0.0454(18) Uani 1 1 d . . . . .
H8 H 1.280006 1.468205 0.946095 0.054 Uiso 1 1 calc R . . . .
C44 C 0.4464(4) 0.5912(6) 0.77709(17) 0.0448(17) Uani 1 1 d . . . . .
H44 H 0.414844 0.524981 0.767392 0.054 Uiso 1 1 calc R . . . .
C25 C 0.7978(4) 0.6437(6) 0.99239(15) 0.0371(15) Uani 1 1 d . . . . .
H25 H 0.773054 0.700375 1.008140 0.044 Uiso 1 1 calc R . . . .
C66 C 0.5676(4) 0.5171(7) 0.50023(18) 0.0469(18) Uani 1 1 d . . . . .
H66 H 0.547502 0.488603 0.478586 0.056 Uiso 1 1 calc R . . . .
C4 C 1.3197(4) 1.1344(7) 0.82140(17) 0.0499(19) Uani 1 1 d . . . . .
H4 H 1.353673 1.139550 0.801342 0.060 Uiso 1 1 calc R . . . .
C9 C 1.2026(5) 1.3961(6) 0.98272(18) 0.0481(18) Uani 1 1 d . . . . .
H9 H 1.212793 1.458166 0.999598 0.058 Uiso 1 1 calc R . . . .
C5 C 1.3145(5) 1.2352(7) 0.84371(19) 0.0463(19) Uani 1 1 d . . . . .
H5 H 1.344454 1.309584 0.838914 0.056 Uiso 1 1 calc R . . . .
C24 C 0.8024(4) 0.5154(6) 0.99978(18) 0.0462(18) Uani 1 1 d . . . . .
H24 H 0.779776 0.487204 1.021047 0.055 Uiso 1 1 calc R . . . .
C2 C 1.2256(4) 1.0187(6) 0.85744(17) 0.0390(16) Uani 1 1 d . . . . .
H2 H 1.196449 0.943680 0.862295 0.047 Uiso 1 1 calc R . . . .
C46 C 1.0268(4) 1.0017(7) 0.67653(19) 0.0488(18) Uani 1 1 d . . . . .
H46 H 1.027488 0.931877 0.691470 0.059 Uiso 1 1 calc R . . . .
C47 C 1.0721(4) 1.1081(7) 0.68476(18) 0.052(2) Uani 1 1 d . . . . .
H47 H 1.102775 1.111994 0.705711 0.063 Uiso 1 1 calc R . . . .
C37 C 0.5421(5) 1.2403(6) 0.7763(2) 0.0439(19) Uani 1 1 d . . . . .
H37 H 0.531715 1.320000 0.766697 0.053 Uiso 1 1 calc R . . . .
C90 C 0.1901(4) 0.7520(7) 0.7369(2) 0.0433(18) Uani 1 1 d . . . . .
H90 H 0.151063 0.770834 0.754618 0.052 Uiso 1 1 calc R . . . .
C36 C 0.5977(4) 1.2276(7) 0.8032(2) 0.0436(18) Uani 1 1 d . . . . .
H36 H 0.625027 1.298682 0.812307 0.052 Uiso 1 1 calc R . . . .
C89 C 0.1983(4) 0.6310(7) 0.72483(17) 0.0466(19) Uani 1 1 d . . . . .
H89 H 0.166359 0.566129 0.734988 0.056 Uiso 1 1 calc R . . . .
B1 B 0.8680(4) 0.7980(7) 0.91214(17) 0.0274(15) Uani 1 1 d . . . . .
C56 C 0.9156(4) 1.2937(7) 0.51520(19) 0.0470(18) Uani 1 1 d . . . . .
H56 H 0.886811 1.294481 0.493758 0.056 Uiso 1 1 calc R . . . .
B2 B 0.6219(4) 0.7999(7) 0.58940(17) 0.0272(16) Uani 1 1 d . . . . .
C23 C 0.8368(4) 0.4303(7) 0.97844(19) 0.0483(18) Uani 1 1 d . . . . .
H23 H 0.837911 0.345138 0.984841 0.058 Uiso 1 1 calc R . . . .
C55 C 0.9721(5) 1.3878(7) 0.52282(19) 0.0516(19) Uani 1 1 d . . . . .
H55 H 0.983461 1.451487 0.506544 0.062 Uiso 1 1 calc R . . . .
C54 C 1.0118(5) 1.3872(6) 0.55461(19) 0.0484(18) Uani 1 1 d . . . . .
H54 H 1.051602 1.449907 0.560047 0.058 Uiso 1 1 calc R . . . .


_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
O5 C64 1.331(7) . ?
O5 B2 1.536(8) . ?
O2 C26 1.342(7) . ?
O2 B1 1.523(8) . ?
O1 C7 1.399(8) . ?
O1 C6 1.381(8) . ?
O3 C40 1.390(7) . ?
O3 C39 1.389(7) . ?
N4 C69 1.366(7) . ?
N4 C70 1.324(7) . ?
N4 B2 1.630(9) . ?
O4 C52 1.397(8) . ?
O4 C49 1.379(8) . ?
O6 C84 1.381(7) . ?
O6 C85 1.381(8) . ?
N7 C27 1.360(7) . ?
N7 C19 1.327(8) . ?
N7 B1 1.641(9) . ?
N3 C58 1.451(7) . ?
N3 C50 1.413(7) . ?
N3 C53 1.404(8) . ?
N5 C86 1.404(7) . ?
N5 C79 1.397(8) . ?
N5 C76 1.438(7) . ?
N2 C31 1.444(7) . ?
N2 C41 1.395(8) . ?
N2 C34 1.414(7) . ?
N1 C12 1.411(8) . ?
N1 C1 1.405(8) . ?
N1 C13 1.433(7) . ?
C64 C69 1.397(8) . ?
C64 C65 1.380(9) . ?
C73 C74 1.386(8) . ?
C73 C78 1.401(8) . ?
C73 B2 1.595(9) . ?
C58 C59 1.375(8) . ?
C58 C63 1.372(8) . ?
C69 C68 1.401(8) . ?
C16 C15 1.395(8) . ?
C16 C17 1.393(8) . ?
C16 B1 1.597(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.401(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(8) . ?
C12 C7 1.383(9) . ?
C12 C11 1.384(9) . ?
C61 C62 1.408(8) . ?
C61 C60 1.404(7) . ?
C61 B2 1.601(9) . ?
C87 H87 0.9500 . ?
C87 C86 1.386(9) . ?
C87 C88 1.384(9) . ?
C84 C79 1.406(8) . ?
C84 C83 1.373(9) . ?
C50 C51 1.377(8) . ?
C50 C49 1.398(9) . ?
C7 C8 1.382(9) . ?
C27 C26 1.410(9) . ?
C27 C22 1.385(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.405(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.402(9) . ?
C28 C29 1.387(8) . ?
C28 C33 1.399(8) . ?
C28 B1 1.604(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(9) . ?
C1 C6 1.396(9) . ?
C1 C2 1.390(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.396(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(8) . ?
C86 C85 1.383(8) . ?
C31 C32 1.380(9) . ?
C31 C30 1.367(8) . ?
C79 C80 1.382(8) . ?
C40 C45 1.352(9) . ?
C40 C41 1.404(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.371(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(8) . ?
C81 H81 0.9500 . ?
C81 C80 1.379(9) . ?
C81 C82 1.383(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(9) . ?
C60 H60 0.9500 . ?
C68 C72 1.413(9) . ?
C68 C67 1.402(9) . ?
C51 H51 0.9500 . ?
C51 C46 1.394(9) . ?
C53 C52 1.381(8) . ?
C53 C57 1.397(9) . ?
C35 H35 0.9500 . ?
C35 C34 1.396(9) . ?
C35 C36 1.381(9) . ?
C6 C5 1.379(10) . ?
C18 H18 0.9500 . ?
C18 C13 1.389(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.369(10) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(9) . ?
C83 H83 0.9500 . ?
C83 C82 1.375(10) . ?
C13 C14 1.372(9) . ?
C41 C42 1.382(9) . ?
C34 C39 1.388(8) . ?
C39 C38 1.379(9) . ?
C63 H63 0.9500 . ?
C14 H14 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.397(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.391(9) . ?
C52 C54 1.381(9) . ?
C80 H80 0.9500 . ?
C76 C77 1.390(8) . ?
C72 H72 0.9500 . ?
C85 C90 1.383(9) . ?
C82 H82 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.375(9) . ?
C48 C47 1.383(10) . ?
C26 C25 1.364(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.361(10) . ?
C67 H67 0.9500 . ?
C67 C66 1.378(10) . ?
C32 H32 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.391(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(9) . ?
C30 H30 0.9500 . ?
C22 C21 1.416(9) . ?
C22 C23 1.421(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.381(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.413(9) . ?
C21 H21 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.376(10) . ?
C3 C2 1.388(9) . ?
C57 H57 0.9500 . ?
C57 C56 1.381(9) . ?
C88 H88 0.9500 . ?
C88 C89 1.374(10) . ?
C77 H77 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.383(9) . ?
C44 H44 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.413(9) . ?
C66 H66 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.391(10) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.352(10) . ?
C2 H2 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.390(10) . ?
C47 H47 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.375(11) . ?
C90 H90 0.9500 . ?
C90 C89 1.390(10) . ?
C36 H36 0.9500 . ?
C89 H89 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.387(10) . ?
C23 H23 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.386(10) . ?
C54 H54 0.9500 . ?

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
C64 O5 B2 109.8(5) . . ?
C26 O2 B1 111.3(5) . . ?
C6 O1 C7 116.8(5) . . ?
C39 O3 C40 118.3(5) . . ?
C69 N4 B2 107.7(4) . . ?
C70 N4 C69 119.2(5) . . ?
C70 N4 B2 133.1(5) . . ?
C49 O4 C52 117.4(5) . . ?
C85 O6 C84 117.3(5) . . ?
C27 N7 B1 108.0(5) . . ?
C19 N7 C27 118.5(5) . . ?
C19 N7 B1 133.5(5) . . ?
C50 N3 C58 118.4(5) . . ?
C53 N3 C58 120.0(5) . . ?
C53 N3 C50 118.7(5) . . ?
C86 N5 C76 120.0(5) . . ?
C79 N5 C86 118.7(5) . . ?
C79 N5 C76 120.7(5) . . ?
C41 N2 C31 120.5(5) . . ?
C41 N2 C34 119.2(5) . . ?
C34 N2 C31 119.8(5) . . ?
C12 N1 C13 120.3(5) . . ?
C1 N1 C12 118.4(5) . . ?
C1 N1 C13 119.9(5) . . ?
O5 C64 C69 113.8(5) . . ?
O5 C64 C65 128.8(6) . . ?
C65 C64 C69 117.4(6) . . ?
C74 C73 C78 116.1(5) . . ?
C74 C73 B2 121.2(5) . . ?
C78 C73 B2 122.7(5) . . ?
C59 C58 N3 119.8(5) . . ?
C63 C58 N3 119.6(5) . . ?
C63 C58 C59 120.5(5) . . ?
N4 C69 C64 109.9(5) . . ?
N4 C69 C68 124.6(6) . . ?
C64 C69 C68 125.5(6) . . ?
C15 C16 B1 121.5(5) . . ?
C17 C16 C15 116.2(5) . . ?
C17 C16 B1 122.1(5) . . ?
C16 C15 H15 118.8 . . ?
C16 C15 C14 122.3(6) . . ?
C14 C15 H15 118.8 . . ?
C73 C74 H74 118.9 . . ?
C73 C74 C75 122.3(6) . . ?
C75 C74 H74 118.9 . . ?
C7 C12 N1 119.5(6) . . ?
C7 C12 C11 118.1(6) . . ?
C11 C12 N1 122.4(6) . . ?
C62 C61 B2 122.5(5) . . ?
C60 C61 C62 115.8(5) . . ?
C60 C61 B2 121.6(5) . . ?
C86 C87 H87 119.2 . . ?
C88 C87 H87 119.2 . . ?
C88 C87 C86 121.6(6) . . ?
O6 C84 C79 122.1(6) . . ?
C83 C84 O6 116.9(5) . . ?
C83 C84 C79 121.1(6) . . ?
C51 C50 N3 121.9(5) . . ?
C51 C50 C49 119.1(6) . . ?
C49 C50 N3 118.9(6) . . ?
C12 C7 O1 121.5(5) . . ?
C8 C7 O1 116.8(6) . . ?
C8 C7 C12 121.8(6) . . ?
N7 C27 C26 110.2(5) . . ?
N7 C27 C22 125.4(6) . . ?
C22 C27 C26 124.5(6) . . ?
N4 C70 H70 120.1 . . ?
N4 C70 C71 119.8(6) . . ?
C71 C70 H70 120.1 . . ?
N7 C19 H19 119.9 . . ?
N7 C19 C20 120.2(6) . . ?
C20 C19 H19 119.9 . . ?
C29 C28 C33 117.1(5) . . ?
C29 C28 B1 119.9(5) . . ?
C33 C28 B1 123.0(5) . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(6) . . ?
C30 C29 H29 119.3 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121.0(6) . . ?
C10 C11 H11 119.5 . . ?
C6 C1 N1 119.2(6) . . ?
C2 C1 N1 122.2(6) . . ?
C2 C1 C6 118.6(6) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.7(6) . . ?
C63 C62 H62 119.2 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.1(6) . . ?
C18 C17 H17 118.9 . . ?
C87 C86 N5 122.4(5) . . ?
C85 C86 N5 119.9(6) . . ?
C85 C86 C87 117.7(6) . . ?
C32 C31 N2 120.4(6) . . ?
C30 C31 N2 120.2(6) . . ?
C30 C31 C32 119.3(6) . . ?
N5 C79 C84 119.3(5) . . ?
C80 C79 N5 123.3(5) . . ?
C80 C79 C84 117.4(6) . . ?
O3 C40 C41 121.2(6) . . ?
C45 C40 O3 117.2(6) . . ?
C45 C40 C41 121.6(6) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.3(6) . . ?
C76 C75 H75 119.9 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.4(6) . . ?
C60 C59 H59 120.3 . . ?
C80 C81 H81 119.8 . . ?
C80 C81 C82 120.5(6) . . ?
C82 C81 H81 119.8 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(7) . . ?
C9 C10 H10 120.1 . . ?
C61 C60 H60 118.7 . . ?
C59 C60 C61 122.6(6) . . ?
C59 C60 H60 118.7 . . ?
C69 C68 C72 114.9(6) . . ?
C69 C68 C67 115.7(6) . . ?
C67 C68 C72 129.4(6) . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C46 121.0(6) . . ?
C46 C51 H51 119.5 . . ?
C52 C53 N3 119.9(6) . . ?
C52 C53 C57 118.3(6) . . ?
C57 C53 N3 121.7(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C34 120.4(6) . . ?
O1 C6 C1 121.9(6) . . ?
C5 C6 O1 116.8(6) . . ?
C5 C6 C1 121.3(7) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 C17 120.2(6) . . ?
C13 C18 H18 119.9 . . ?
C70 C71 H71 119.3 . . ?
C72 C71 C70 121.3(7) . . ?
C72 C71 H71 119.3 . . ?
C40 C45 H45 119.5 . . ?
C40 C45 C44 121.0(7) . . ?
C44 C45 H45 119.5 . . ?
C84 C83 H83 119.7 . . ?
C84 C83 C82 120.6(6) . . ?
C82 C83 H83 119.7 . . ?
C18 C13 N1 119.3(6) . . ?
C14 C13 N1 121.4(6) . . ?
C14 C13 C18 119.3(6) . . ?
N2 C41 C40 119.7(6) . . ?
C42 C41 N2 123.0(6) . . ?
C42 C41 C40 117.2(6) . . ?
C35 C34 N2 122.2(6) . . ?
C39 C34 N2 119.3(6) . . ?
C39 C34 C35 118.5(6) . . ?
C34 C39 O3 122.0(6) . . ?
C38 C39 O3 117.0(5) . . ?
C38 C39 C34 121.0(6) . . ?
C58 C63 C62 120.0(6) . . ?
C58 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.8(6) . . ?
C13 C14 H14 120.1 . . ?
C73 C78 H78 118.7 . . ?
C77 C78 C73 122.7(6) . . ?
C77 C78 H78 118.7 . . ?
C28 C33 H33 119.4 . . ?
C32 C33 C28 121.3(6) . . ?
C32 C33 H33 119.4 . . ?
C53 C52 O4 121.5(6) . . ?
C54 C52 O4 117.1(6) . . ?
C54 C52 C53 121.4(6) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.4(6) . . ?
C81 C80 H80 119.3 . . ?
C75 C76 N5 120.1(6) . . ?
C75 C76 C77 119.9(6) . . ?
C77 C76 N5 120.0(6) . . ?
C68 C72 H72 120.0 . . ?
C71 C72 C68 120.0(6) . . ?
C71 C72 H72 120.0 . . ?
O6 C85 C86 122.4(6) . . ?
O6 C85 C90 115.9(6) . . ?
C86 C85 C90 121.7(6) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 C81 119.1(7) . . ?
C83 C82 H82 120.5 . . ?
C49 C48 H48 119.7 . . ?
C49 C48 C47 120.5(7) . . ?
C47 C48 H48 119.7 . . ?
O2 C26 C27 112.2(5) . . ?
O2 C26 C25 129.1(6) . . ?
C25 C26 C27 118.7(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C68 C67 H67 120.1 . . ?
C66 C67 C68 119.8(6) . . ?
C66 C67 H67 120.1 . . ?
O4 C49 C50 122.1(6) . . ?
C48 C49 O4 117.8(6) . . ?
C48 C49 C50 120.1(7) . . ?
C31 C32 C33 120.3(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.6(6) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(7) . . ?
C44 C43 H43 120.1 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C27 C22 C21 114.7(6) . . ?
C27 C22 C23 115.6(6) . . ?
C21 C22 C23 129.7(6) . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.8(6) . . ?
C37 C38 H38 120.1 . . ?
C64 C65 H65 120.8 . . ?
C64 C65 C66 118.5(6) . . ?
C66 C65 H65 120.8 . . ?
C20 C21 C22 120.3(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C53 C57 H57 119.8 . . ?
C56 C57 C53 120.3(6) . . ?
C56 C57 H57 119.8 . . ?
C87 C88 H88 120.2 . . ?
C89 C88 C87 119.6(7) . . ?
C89 C88 H88 120.2 . . ?
C78 C77 H77 120.6 . . ?
C76 C77 C78 118.8(6) . . ?
C76 C77 H77 120.6 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(7) . . ?
C9 C8 H8 120.3 . . ?
C45 C44 H44 120.6 . . ?
C43 C44 C45 118.8(6) . . ?
C43 C44 H44 120.6 . . ?
C26 C25 H25 121.3 . . ?
C26 C25 C24 117.5(6) . . ?
C24 C25 H25 121.3 . . ?
C67 C66 C65 123.1(6) . . ?
C67 C66 H66 118.5 . . ?
C65 C66 H66 118.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(7) . . ?
C5 C4 H4 119.9 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 H9 120.1 . . ?
C6 C5 C4 119.1(7) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C25 C24 H24 118.0 . . ?
C23 C24 C25 124.0(6) . . ?
C23 C24 H24 118.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 H2 120.0 . . ?
C51 C46 H46 120.4 . . ?
C47 C46 C51 119.1(7) . . ?
C47 C46 H46 120.4 . . ?
C48 C47 C46 120.0(7) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.2(6) . . ?
C36 C37 H37 119.9 . . ?
C85 C90 H90 120.4 . . ?
C85 C90 C89 119.3(7) . . ?
C89 C90 H90 120.4 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(7) . . ?
C37 C36 H36 119.9 . . ?
C88 C89 C90 120.0(7) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
O2 B1 N7 97.9(4) . . ?
O2 B1 C16 110.2(5) . . ?
O2 B1 C28 110.1(5) . . ?
C16 B1 N7 110.6(5) . . ?
C16 B1 C28 118.3(5) . . ?
C28 B1 N7 107.7(5) . . ?
C57 C56 H56 119.6 . . ?
C57 C56 C55 120.8(7) . . ?
C55 C56 H56 119.6 . . ?
O5 B2 N4 98.6(4) . . ?
O5 B2 C73 109.4(5) . . ?
O5 B2 C61 109.8(5) . . ?
C73 B2 N4 110.2(5) . . ?
C73 B2 C61 118.1(5) . . ?
C61 B2 N4 109.1(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C56 C55 H55 120.6 . . ?
C54 C55 C56 118.8(7) . . ?
C54 C55 H55 120.6 . . ?
C52 C54 C55 120.2(6) . . ?
C52 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0(2)
2 1(2)

####################################################################### 
# 
# 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_12345
_database_code_depnum_ccdc_archive 'CCDC 2032301'
loop_
_audit_author_name
_audit_author_address
'Qi Yanyu'
;Shenzhen University
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-09-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H42 B N3 O'
_chemical_formula_sum            'C51 H42 B N3 O'
_chemical_formula_weight         723.68
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.5876(5)
_cell_length_b                   9.2737(2)
_cell_length_c                   13.0117(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.7590(10)
_cell_angle_gamma                90
_cell_volume                     3902.62(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.9820
_cell_measurement_theta_min      2.7450
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12050
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.817
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3467
_reflns_number_total             3861
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXH-1997  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.140
_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)+(0.0955P)²+2.3124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2094
_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. Rigid body (RIGU) restrains
 C00C, N00J, C00P, C00R, C00S, C00T, C00V, O00J, C1, C2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: N00J(0.5) C00P(0.5) H00P(0.5) C00R(0.5) H00R(0.5) C00T(0.5)
 H00T(0.5) O00J(0.5) C1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C00V(0.5)
 H00V(0.5) C00S(0.5) C00C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C008(H008), C00A(H00A), C00B(H00B), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00P(H00P), C00R(H00R), C00T(H00T), C2(H2), C3(H3), C00V(H00V)
4.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C00V,C00S,C00C)
4.c Idealised Me refined as rotating group:
 C00N(H00c,H00d,H00j), C00Q(H00n,H00o,H00q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N001 N 0.36864(5) 0.41604(19) 0.32591(17) 0.0681(5) Uani 1 1 d . . . . .
C002 C 0.46331(6) 0.6565(2) 0.26689(17) 0.0566(5) Uani 1 1 d . . . . .
C003 C 0.40068(6) 0.4960(2) 0.30474(18) 0.0601(5) Uani 1 1 d . . . . .
C004 C 0.42445(7) 0.6402(2) 0.18740(18) 0.0678(5) Uani 1 1 d . . . . .
H004 H 0.418930 0.684020 0.119392 0.081 Uiso 1 1 calc R . . . .
C005 C 0.36515(6) 0.2675(2) 0.30389(18) 0.0627(5) Uani 1 1 d . . . . .
C006 C 0.34584(6) 0.4838(2) 0.38242(17) 0.0626(5) Uani 1 1 d . . . . .
C007 C 0.33494(6) 0.1857(2) 0.32538(18) 0.0655(5) Uani 1 1 d . . . . .
C008 C 0.39348(7) 0.5611(3) 0.20528(18) 0.0688(6) Uani 1 1 d . . . . .
H008 H 0.367768 0.552244 0.149679 0.083 Uiso 1 1 calc R . . . .
C009 C 0.31529(6) 0.4084(3) 0.40684(17) 0.0655(5) Uani 1 1 d . . . . .
C00A C 0.43882(7) 0.5076(3) 0.3835(2) 0.0867(8) Uani 1 1 d . . . . .
H00A H 0.444402 0.461805 0.450799 0.104 Uiso 1 1 calc R . . . .
C00B C 0.35330(8) 0.6281(3) 0.4142(2) 0.0774(6) Uani 1 1 d . . . . .
H00B H 0.373240 0.679113 0.396444 0.093 Uiso 1 1 calc R . . . .
C00D C 0.30488(6) 0.2520(3) 0.3733(2) 0.0723(6) Uani 1 1 d . . . . .
C00E C 0.46927(7) 0.5867(3) 0.3644(2) 0.0887(8) Uani 1 1 d . . . . .
H00E H 0.495049 0.593141 0.420018 0.106 Uiso 1 1 calc R . . . .
C00F C 0.39124(8) 0.2007(3) 0.2582(2) 0.0840(7) Uani 1 1 d . . . . .
H00F H 0.411192 0.255093 0.243152 0.101 Uiso 1 1 calc R . . . .
C00G C 0.33281(9) 0.0401(3) 0.2999(2) 0.0861(7) Uani 1 1 d . . . . .
H00G H 0.312727 -0.015550 0.313288 0.103 Uiso 1 1 calc R . . . .
C00H C 0.33186(9) 0.6962(3) 0.4708(2) 0.0893(8) Uani 1 1 d . . . . .
H00H H 0.337767 0.791691 0.492560 0.107 Uiso 1 1 calc R . . . .
C00I C 0.29354(8) 0.4822(3) 0.4622(2) 0.0846(7) Uani 1 1 d . . . . .
H00I H 0.272599 0.434078 0.477506 0.102 Uiso 1 1 calc R . . . .
N00J N 0.51203(13) 0.8857(4) 0.3090(4) 0.0708(8) Uani 0.5 1 d . U . A -1
C00K C 0.38807(10) 0.0546(3) 0.2347(3) 0.0977(9) Uani 1 1 d . . . . .
H00K H 0.405870 0.011508 0.204458 0.117 Uiso 1 1 calc R . . . .
C00L C 0.35881(11) -0.0259(3) 0.2559(3) 0.0992(9) Uani 1 1 d . . . . .
H00L H 0.356522 -0.124214 0.240740 0.119 Uiso 1 1 calc R . . . .
C00M C 0.30178(9) 0.6238(4) 0.4954(2) 0.0951(9) Uani 1 1 d . . . . .
H00M H 0.287124 0.669279 0.533894 0.114 Uiso 1 1 calc R . . . .
C00N C 0.26083(8) 0.2426(5) 0.2900(3) 0.1295(14) Uani 1 1 d . . . . .
H00C H 0.259673 0.287073 0.222324 0.194 Uiso 1 1 calc GR . . . .
H00D H 0.242308 0.291575 0.318403 0.194 Uiso 1 1 calc GR . . . .
H00J H 0.252822 0.143216 0.276808 0.194 Uiso 1 1 calc GR . . . .
B00O B 0.500000 0.7487(4) 0.250000 0.0855(13) Uani 1 2 d S T P . .
C00P C 0.5431(4) 1.0412(10) 0.4661(9) 0.117(2) Uani 0.5 1 d . U . A -1
H00P H 0.558555 1.049647 0.540615 0.141 Uiso 0.5 1 calc R . . A -1
C00Q C 0.30855(13) 0.1647(4) 0.4788(3) 0.1158(12) Uani 1 1 d . . . . .
H00N H 0.298459 0.068529 0.458700 0.174 Uiso 1 1 calc GR . . . .
H00O H 0.292456 0.210953 0.516204 0.174 Uiso 1 1 calc GR . . . .
H00Q H 0.336989 0.161018 0.526598 0.174 Uiso 1 1 calc GR . . . .
C00R C 0.5320(2) 0.9084(8) 0.4142(6) 0.0855(12) Uani 0.5 1 d . U . A -1
H00R H 0.539666 0.827121 0.458707 0.103 Uiso 0.5 1 calc R . . A -1
C00T C 0.5290(3) 1.1616(10) 0.3975(10) 0.137(2) Uani 0.5 1 d . U . A -1
H00T H 0.534952 1.253318 0.427915 0.165 Uiso 0.5 1 calc R . . A -1
O00J O 0.47649(11) 0.8242(4) 0.1194(4) 0.0783(8) Uani 0.5 1 d . U . A -1
C1 C 0.47976(17) 0.9695(4) 0.1428(5) 0.0923(12) Uani 0.5 1 d . U . A -1
C2 C 0.4633(3) 1.0778(7) 0.0659(5) 0.137(3) Uani 0.5 1 d G U . A -1
H2 H 0.448863 1.054178 -0.007186 0.165 Uiso 0.5 1 calc R . . A -1
C3 C 0.4683(3) 1.2216(6) 0.0983(6) 0.166(3) Uani 0.5 1 d G U . A -1
H3 H 0.457217 1.294065 0.046818 0.199 Uiso 0.5 1 calc R . . A -1
C00V C 0.4898(2) 1.2569(3) 0.2075(6) 0.157(3) Uani 0.5 1 d G U . A -1
H00V H 0.493121 1.353076 0.229164 0.188 Uiso 0.5 1 calc R . . A -1
C00S C 0.5063(3) 1.1485(3) 0.2844(5) 0.1199(18) Uani 0.5 1 d G U . A -1
C00C C 0.5013(2) 1.0048(3) 0.2521(5) 0.0887(9) Uani 0.5 1 d G U . A -1


_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
N001 C003 1.439(2) . ?
N001 C005 1.404(3) . ?
N001 C006 1.403(3) . ?
C002 C004 1.383(3) . ?
C002 C00E 1.373(3) . ?
C002 B00O 1.609(3) . ?
C003 C008 1.369(3) . ?
C003 C00A 1.358(3) . ?
C004 H004 0.9300 . ?
C004 C008 1.384(3) . ?
C005 C007 1.397(3) . ?
C005 C00F 1.390(3) . ?
C006 C009 1.395(3) . ?
C006 C00B 1.398(3) . ?
C007 C00D 1.519(3) . ?
C007 C00G 1.387(3) . ?
C008 H008 0.9300 . ?
C009 C00D 1.521(3) . ?
C009 C00I 1.392(3) . ?
C00A H00A 0.9300 . ?
C00A C00E 1.377(3) . ?
C00B H00B 0.9300 . ?
C00B C00H 1.371(4) . ?
C00D C00N 1.528(4) . ?
C00D C00Q 1.560(4) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00K 1.385(4) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.370(4) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.368(4) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.381(4) . ?
N00J B00O 1.466(5) . ?
N00J C00R 1.314(9) . ?
N00J C00C 1.309(5) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.362(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00C 0.9600 . ?
C00N H00D 0.9600 . ?
C00N H00J 0.9600 . ?
B00O O00J 1.749(4) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.391(8) . ?
C00P C00T 1.404(15) . ?
C00Q H00N 0.9600 . ?
C00Q H00O 0.9600 . ?
C00Q H00Q 0.9600 . ?
C00R H00R 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00S 1.406(12) . ?
O00J C1 1.377(6) . ?
C1 C2 1.3900 . ?
C1 C00C 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C00V 1.3900 . ?
C00V H00V 0.9300 . ?
C00V C00S 1.3900 . ?
C00S C00C 1.3900 . ?

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
C005 N001 C003 118.91(16) . . ?
C006 N001 C003 118.92(17) . . ?
C006 N001 C005 121.51(16) . . ?
C004 C002 B00O 124.07(16) . . ?
C00E C002 C004 115.30(18) . . ?
C00E C002 B00O 120.63(17) . . ?
C008 C003 N001 120.94(19) . . ?
C00A C003 N001 120.29(19) . . ?
C00A C003 C008 118.77(18) . . ?
C002 C004 H004 118.8 . . ?
C002 C004 C008 122.5(2) . . ?
C008 C004 H004 118.8 . . ?
C007 C005 N001 120.54(18) . . ?
C00F C005 N001 120.18(18) . . ?
C00F C005 C007 119.3(2) . . ?
C009 C006 N001 120.5(2) . . ?
C009 C006 C00B 119.2(2) . . ?
C00B C006 N001 120.29(19) . . ?
C005 C007 C00D 122.2(2) . . ?
C00G C007 C005 117.4(2) . . ?
C00G C007 C00D 120.41(19) . . ?
C003 C008 C004 120.0(2) . . ?
C003 C008 H008 120.0 . . ?
C004 C008 H008 120.0 . . ?
C006 C009 C00D 122.30(19) . . ?
C00I C009 C006 117.6(2) . . ?
C00I C009 C00D 120.1(2) . . ?
C003 C00A H00A 119.8 . . ?
C003 C00A C00E 120.5(2) . . ?
C00E C00A H00A 119.8 . . ?
C006 C00B H00B 119.3 . . ?
C00H C00B C006 121.4(2) . . ?
C00H C00B H00B 119.3 . . ?
C007 C00D C009 112.13(17) . . ?
C007 C00D C00N 109.9(2) . . ?
C007 C00D C00Q 107.3(2) . . ?
C009 C00D C00N 109.5(2) . . ?
C009 C00D C00Q 107.8(2) . . ?
C00N C00D C00Q 110.2(3) . . ?
C002 C00E C00A 123.0(2) . . ?
C002 C00E H00E 118.5 . . ?
C00A C00E H00E 118.5 . . ?
C005 C00F H00F 119.4 . . ?
C00K C00F C005 121.2(2) . . ?
C00K C00F H00F 119.4 . . ?
C007 C00G H00G 118.4 . . ?
C00L C00G C007 123.3(2) . . ?
C00L C00G H00G 118.4 . . ?
C00B C00H H00H 120.0 . . ?
C00M C00H C00B 120.1(3) . . ?
C00M C00H H00H 120.0 . . ?
C009 C00I H00I 118.6 . . ?
C00M C00I C009 122.7(2) . . ?
C00M C00I H00I 118.6 . . ?
C00R N00J B00O 129.2(5) . . ?
C00C N00J B00O 117.6(4) . . ?
C00C N00J C00R 113.2(6) . . ?
C00F C00K H00K 120.1 . . ?
C00L C00K C00F 119.9(3) . . ?
C00L C00K H00K 120.1 . . ?
C00G C00L H00L 120.5 . . ?
C00K C00L C00G 119.0(2) . . ?
C00K C00L H00L 120.5 . . ?
C00H C00M C00I 118.9(2) . . ?
C00H C00M H00M 120.5 . . ?
C00I C00M H00M 120.5 . . ?
C00D C00N H00C 109.5 . . ?
C00D C00N H00D 109.5 . . ?
C00D C00N H00J 109.5 . . ?
H00C C00N H00D 109.5 . . ?
H00C C00N H00J 109.5 . . ?
H00D C00N H00J 109.5 . . ?
C002 B00O C002 115.8(2) 2_655 . ?
C002 B00O O00J 103.18(14) . . ?
C002 B00O O00J 101.40(14) 2_655 . ?
N00J B00O C002 118.71(16) . . ?
N00J B00O C002 116.17(17) . 2_655 ?
N00J B00O O00J 96.3(3) . . ?
C00R C00P H00P 122.5 . . ?
C00R C00P C00T 114.9(10) . . ?
C00T C00P H00P 122.5 . . ?
C00D C00Q H00N 109.5 . . ?
C00D C00Q H00O 109.5 . . ?
C00D C00Q H00Q 109.5 . . ?
H00N C00Q H00O 109.5 . . ?
H00N C00Q H00Q 109.5 . . ?
H00O C00Q H00Q 109.5 . . ?
N00J C00R C00P 126.9(9) . . ?
N00J C00R H00R 116.5 . . ?
C00P C00R H00R 116.5 . . ?
C00P C00T H00T 118.8 . . ?
C00P C00T C00S 122.4(8) . . ?
C00S C00T H00T 118.8 . . ?
C1 O00J B00O 101.7(4) . . ?
O00J C1 C2 124.6(4) . . ?
O00J C1 C00C 115.4(4) . . ?
C2 C1 C00C 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C00V C3 C2 120.0 . . ?
C00V C3 H3 120.0 . . ?
C3 C00V H00V 120.0 . . ?
C00S C00V C3 120.0 . . ?
C00S C00V H00V 120.0 . . ?
C00V C00S C00T 128.7(5) . . ?
C00C C00S C00T 111.3(5) . . ?
C00C C00S C00V 120.0 . . ?
N00J C00C C1 108.8(4) . . ?
N00J C00C C00S 131.2(4) . . ?
C00S C00C C1 120.0 . . ?

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
N001 C003 C008 C004 178.6(2) . . . . ?
N001 C003 C00A C00E -178.6(3) . . . . ?
N001 C005 C007 C00D -0.2(3) . . . . ?
N001 C005 C007 C00G 178.9(2) . . . . ?
N001 C005 C00F C00K -179.3(3) . . . . ?
N001 C006 C009 C00D -0.6(3) . . . . ?
N001 C006 C009 C00I -179.5(2) . . . . ?
N001 C006 C00B C00H -179.1(2) . . . . ?
C002 C004 C008 C003 0.3(4) . . . . ?
C002 B00O O00J C1 -121.6(3) 2_655 . . . ?
C002 B00O O00J C1 118.2(3) . . . . ?
C003 N001 C005 C007 178.8(2) . . . . ?
C003 N001 C005 C00F -2.6(3) . . . . ?
C003 N001 C006 C009 -178.35(18) . . . . ?
C003 N001 C006 C00B 2.1(3) . . . . ?
C003 C00A C00E C002 -0.4(5) . . . . ?
C004 C002 C00E C00A -1.0(4) . . . . ?
C004 C002 B00O C002 -105.6(2) . . . 2_655 ?
C004 C002 B00O N00J 109.1(3) . . . . ?
C004 C002 B00O O00J 4.2(3) . . . . ?
C005 N001 C003 C008 91.3(3) . . . . ?
C005 N001 C003 C00A -88.3(3) . . . . ?
C005 N001 C006 C009 -7.7(3) . . . . ?
C005 N001 C006 C00B 172.8(2) . . . . ?
C005 C007 C00D C009 -7.0(3) . . . . ?
C005 C007 C00D C00N 115.0(3) . . . . ?
C005 C007 C00D C00Q -125.2(3) . . . . ?
C005 C007 C00G C00L 0.4(4) . . . . ?
C005 C00F C00K C00L 0.3(5) . . . . ?
C006 N001 C003 C008 -97.8(3) . . . . ?
C006 N001 C003 C00A 82.5(3) . . . . ?
C006 N001 C005 C007 8.2(3) . . . . ?
C006 N001 C005 C00F -173.2(2) . . . . ?
C006 C009 C00D C007 7.5(3) . . . . ?
C006 C009 C00D C00N -114.8(3) . . . . ?
C006 C009 C00D C00Q 125.4(2) . . . . ?
C006 C009 C00I C00M -1.6(4) . . . . ?
C006 C00B C00H C00M -1.5(4) . . . . ?
C007 C005 C00F C00K -0.6(4) . . . . ?
C007 C00G C00L C00K -0.7(5) . . . . ?
C008 C003 C00A C00E 1.7(4) . . . . ?
C009 C006 C00B C00H 1.4(4) . . . . ?
C009 C00I C00M C00H 1.6(4) . . . . ?
C00A C003 C008 C004 -1.7(4) . . . . ?
C00B C006 C009 C00D 178.9(2) . . . . ?
C00B C006 C009 C00I 0.1(3) . . . . ?
C00B C00H C00M C00I 0.0(4) . . . . ?
C00D C007 C00G C00L 179.6(3) . . . . ?
C00D C009 C00I C00M 179.5(2) . . . . ?
C00E C002 C004 C008 1.0(3) . . . . ?
C00E C002 B00O C002 74.0(2) . . . 2_655 ?
C00E C002 B00O N00J -71.3(4) . . . . ?
C00E C002 B00O O00J -176.2(3) . . . . ?
C00F C005 C007 C00D -178.9(2) . . . . ?
C00F C005 C007 C00G 0.3(4) . . . . ?
C00F C00K C00L C00G 0.3(5) . . . . ?
C00G C007 C00D C009 173.8(2) . . . . ?
C00G C007 C00D C00N -64.2(3) . . . . ?
C00G C007 C00D C00Q 55.7(3) . . . . ?
C00I C009 C00D C007 -173.7(2) . . . . ?
C00I C009 C00D C00N 64.0(3) . . . . ?
C00I C009 C00D C00Q -55.8(3) . . . . ?
N00J B00O O00J C1 -3.3(3) . . . . ?
B00O C002 C004 C008 -179.3(2) . . . . ?
B00O C002 C00E C00A 179.3(3) . . . . ?
B00O N00J C00R C00P 179.4(7) . . . . ?
B00O N00J C00C C1 0.0(7) . . . . ?
B00O N00J C00C C00S 176.6(3) . . . . ?
B00O O00J C1 C2 -176.1(5) . . . . ?
B00O O00J C1 C00C 3.8(5) . . . . ?
C00P C00T C00S C00V 178.5(9) . . . . ?
C00P C00T C00S C00C -1.8(9) . . . . ?
C00R N00J B00O C002 72.0(5) . . . . ?
C00R N00J B00O C002 -73.2(5) . . . 2_655 ?
C00R N00J B00O O00J -179.2(4) . . . . ?
C00R N00J C00C C1 -178.9(5) . . . . ?
C00R N00J C00C C00S -2.3(8) . . . . ?
C00R C00P C00T C00S -1.3(12) . . . . ?
C00T C00P C00R N00J 3.5(12) . . . . ?
C00T C00S C00C N00J 4.0(6) . . . . ?
C00T C00S C00C C1 -179.7(9) . . . . ?
O00J C1 C2 C3 179.9(5) . . . . ?
O00J C1 C00C N00J -2.8(6) . . . . ?
O00J C1 C00C C00S -179.9(4) . . . . ?
C1 C2 C3 C00V 0.0 . . . . ?
C2 C1 C00C N00J 177.1(7) . . . . ?
C2 C1 C00C C00S 0.0 . . . . ?
C2 C3 C00V C00S 0.0 . . . . ?
C3 C00V C00S C00T 179.6(11) . . . . ?
C3 C00V C00S C00C 0.0 . . . . ?
C00V C00S C00C N00J -176.3(9) . . . . ?
C00V C00S C00C C1 0.0 . . . . ?
C00C N00J B00O C002 -106.7(5) . . . . ?
C00C N00J B00O C002 108.1(5) . . . 2_655 ?
C00C N00J B00O O00J 2.1(5) . . . . ?
C00C N00J C00R C00P -1.9(11) . . . . ?
C00C C1 C2 C3 0.0 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
