# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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data_cu_SJG774_0m
_database_code_depnum_ccdc_archive 'CCDC 2067345'
loop_
_audit_author_name
_audit_author_address
'Steve Westcott'
;Mount Allison University
Canada
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-31
_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         'C24 H25 B N2 O4'
_chemical_formula_sum            'C24 H25 B N2 O4'
_chemical_formula_weight         416.27
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4891(3)
_cell_length_b                   8.8508(3)
_cell_length_c                   22.8286(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.108(2)
_cell_angle_gamma                90
_cell_volume                     2118.94(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      70.12
_cell_measurement_theta_min      3.87
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.6730
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1323 before and 0.1158 after correction. The Ratio of minimum to maximum transmission is 0.8801. 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    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.129
_diffrn_reflns_theta_min         3.873
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                3456
_reflns_number_total             4028
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.046
_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)+(0.0772P)²+0.6443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C12(H12), C6(H6), C16(H16), C19(H19), C20(H20), C22(H22), C9(H9),
 C13(H13), C15(H15), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.30216(9) 0.90982(11) 0.47883(4) 0.0202(2) Uani 1 1 d . . . . .
O1 O 0.28571(9) 0.65455(11) 0.45131(5) 0.0219(2) Uani 1 1 d . . . . .
O4 O 0.62894(11) 0.94629(15) 0.23012(5) 0.0323(3) Uani 1 1 d . . . . .
O3 O 0.06375(12) 0.53610(16) 0.71607(5) 0.0391(3) Uani 1 1 d . . . . .
N2 N 0.50712(11) 0.76819(13) 0.45648(5) 0.0192(3) Uani 1 1 d . . . . .
N1 N 0.40792(11) 0.71324(14) 0.54499(5) 0.0216(3) Uani 1 1 d . . . . .
C10 C 0.19167(13) 0.88494(16) 0.44716(6) 0.0188(3) Uani 1 1 d . . . . .
C5 C 0.18227(13) 0.73325(17) 0.43088(6) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.32511(14) 0.66738(16) 0.58878(6) 0.0199(3) Uani 1 1 d . . . . .
C23 C 0.62790(14) 0.93074(17) 0.39113(6) 0.0223(3) Uani 1 1 d . . . . .
H23 H 0.669403 0.974023 0.424468 0.027 Uiso 1 1 calc R . . . .
C1 C 0.54291(13) 0.67935(17) 0.55062(6) 0.0209(3) Uani 1 1 d . . . . .
H1 H 0.554372 0.569158 0.558832 0.025 Uiso 1 1 calc R . . . .
C12 C 0.19517(14) 0.70588(17) 0.58545(7) 0.0222(3) Uani 1 1 d . . . . .
H12 H 0.163788 0.763343 0.553118 0.027 Uiso 1 1 calc R . . . .
C2 C 0.59407(14) 0.71517(16) 0.49151(6) 0.0200(3) Uani 1 1 d . . . . .
C6 C 0.07852(14) 0.67927(18) 0.39999(7) 0.0248(3) Uani 1 1 d . . . . .
H6 H 0.072401 0.575819 0.389209 0.030 Uiso 1 1 calc R . . . .
C16 C 0.36618(14) 0.58257(17) 0.63722(7) 0.0231(3) Uani 1 1 d . . . . .
H16 H 0.453586 0.555323 0.640781 0.028 Uiso 1 1 calc R . . . .
C17 C 0.1047(2) 0.4421(3) 0.76340(9) 0.0536(6) Uani 1 1 d . . . . .
H17A H 0.143850 0.350221 0.747900 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.031265 0.414783 0.787059 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.167342 0.496606 0.787817 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.53510(13) 0.82181(16) 0.39841(6) 0.0192(3) Uani 1 1 d . . . . .
C19 C 0.46886(15) 0.76403(18) 0.35024(7) 0.0250(3) Uani 1 1 d . . . . .
H19 H 0.401580 0.693772 0.355510 0.030 Uiso 1 1 calc R . . . .
C20 C 0.50138(15) 0.80939(19) 0.29436(7) 0.0274(3) Uani 1 1 d . . . . .
H20 H 0.456787 0.769752 0.261161 0.033 Uiso 1 1 calc R . . . .
C21 C 0.59946(14) 0.91309(17) 0.28700(6) 0.0229(3) Uani 1 1 d . . . . .
C22 C 0.66074(14) 0.97721(17) 0.33528(7) 0.0236(3) Uani 1 1 d . . . . .
H22 H 0.724476 1.052096 0.330223 0.028 Uiso 1 1 calc R . . . .
C9 C 0.09631(14) 0.98607(18) 0.43345(7) 0.0242(3) Uani 1 1 d . . . . .
H9 H 0.102038 1.088934 0.445091 0.029 Uiso 1 1 calc R . . . .
C13 C 0.11242(15) 0.66131(17) 0.62855(7) 0.0247(3) Uani 1 1 d . . . . .
H13 H 0.025077 0.689151 0.625480 0.030 Uiso 1 1 calc R . . . .
C4 C 0.72968(14) 0.68811(18) 0.47743(7) 0.0245(3) Uani 1 1 d . . . . .
H4A H 0.736271 0.662264 0.435857 0.037 Uiso 1 1 calc GR . . . .
H4B H 0.762945 0.604564 0.501391 0.037 Uiso 1 1 calc GR . . . .
H4C H 0.779391 0.779647 0.485745 0.037 Uiso 1 1 calc GR . . . .
C15 C 0.28240(15) 0.53686(19) 0.68045(7) 0.0270(3) Uani 1 1 d . . . . .
H15 H 0.312869 0.478581 0.712743 0.032 Uiso 1 1 calc R . . . .
C14 C 0.15486(15) 0.57635(19) 0.67635(7) 0.0267(3) Uani 1 1 d . . . . .
C3 C 0.61534(15) 0.77193(18) 0.59772(7) 0.0265(3) Uani 1 1 d . . . . .
H3A H 0.613321 0.879155 0.587034 0.040 Uiso 1 1 calc GR . . . .
H3B H 0.704041 0.737441 0.600438 0.040 Uiso 1 1 calc GR . . . .
H3C H 0.574741 0.758085 0.635650 0.040 Uiso 1 1 calc GR . . . .
C7 C -0.01813(15) 0.7822(2) 0.38489(7) 0.0283(4) Uani 1 1 d . . . . .
H7 H -0.090427 0.748569 0.362836 0.034 Uiso 1 1 calc R . . . .
C8 C -0.00977(15) 0.93179(19) 0.40162(7) 0.0282(4) Uani 1 1 d . . . . .
H8 H -0.077096 0.999163 0.391380 0.034 Uiso 1 1 calc R . . . .
C24 C 0.75020(16) 1.0149(2) 0.22097(8) 0.0376(4) Uani 1 1 d . . . . .
H24A H 0.767274 1.017493 0.178924 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.816765 0.956107 0.241259 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.749751 1.118184 0.236436 0.056 Uiso 1 1 calc GR . . . .
B1 B 0.36797(15) 0.76244(18) 0.48446(7) 0.0194(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C10 1.3717(16) . ?
O2 B1 1.4803(19) . ?
O1 C5 1.3639(17) . ?
O1 B1 1.4845(19) . ?
O4 C21 1.3723(18) . ?
O4 C24 1.428(2) . ?
O3 C17 1.424(2) . ?
O3 C14 1.3768(19) . ?
N2 C2 1.2898(19) . ?
N2 C18 1.4434(18) . ?
N2 B1 1.6053(19) . ?
N1 C11 1.3972(19) . ?
N1 C1 1.4506(18) . ?
N1 B1 1.5008(19) . ?
C10 C5 1.396(2) . ?
C10 C9 1.374(2) . ?
C5 C6 1.371(2) . ?
C11 C12 1.406(2) . ?
C11 C16 1.398(2) . ?
C23 H23 0.9500 . ?
C23 C18 1.382(2) . ?
C23 C22 1.390(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.496(2) . ?
C1 C3 1.541(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(2) . ?
C2 C4 1.484(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(2) . ?
C21 C22 1.387(2) . ?
C22 H22 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.402(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.384(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.380(2) . ?
C8 H8 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O2 B1 106.99(11) . . ?
C5 O1 B1 107.24(11) . . ?
C21 O4 C24 116.55(12) . . ?
C14 O3 C17 116.59(14) . . ?
C2 N2 C18 122.35(12) . . ?
C2 N2 B1 112.28(12) . . ?
C18 N2 B1 125.34(11) . . ?
C11 N1 C1 119.72(12) . . ?
C11 N1 B1 125.22(12) . . ?
C1 N1 B1 113.34(12) . . ?
O2 C10 C5 110.44(12) . . ?
O2 C10 C9 128.28(13) . . ?
C9 C10 C5 121.23(13) . . ?
O1 C5 C10 110.40(12) . . ?
O1 C5 C6 128.03(14) . . ?
C6 C5 C10 121.55(14) . . ?
N1 C11 C12 120.42(13) . . ?
N1 C11 C16 122.40(13) . . ?
C16 C11 C12 117.18(14) . . ?
C18 C23 H23 119.9 . . ?
C18 C23 C22 120.29(14) . . ?
C22 C23 H23 119.9 . . ?
N1 C1 H1 109.4 . . ?
N1 C1 C2 104.06(11) . . ?
N1 C1 C3 114.78(13) . . ?
C2 C1 H1 109.4 . . ?
C2 C1 C3 109.65(12) . . ?
C3 C1 H1 109.4 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.93(14) . . ?
C13 C12 H12 119.5 . . ?
N2 C2 C1 112.01(13) . . ?
N2 C2 C4 126.43(13) . . ?
C4 C2 C1 121.56(12) . . ?
C5 C6 H6 121.2 . . ?
C5 C6 C7 117.60(14) . . ?
C7 C6 H6 121.2 . . ?
C11 C16 H16 119.1 . . ?
C15 C16 C11 121.81(14) . . ?
C15 C16 H16 119.1 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 N2 119.72(13) . . ?
C23 C18 C19 120.33(13) . . ?
C19 C18 N2 119.95(13) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.63(14) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.86(14) . . ?
C21 C20 H20 120.1 . . ?
O4 C21 C20 115.86(14) . . ?
O4 C21 C22 123.71(14) . . ?
C22 C21 C20 120.43(14) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.27(14) . . ?
C21 C22 H22 120.4 . . ?
C10 C9 H9 121.2 . . ?
C10 C9 C8 117.51(14) . . ?
C8 C9 H9 121.2 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.12(14) . . ?
C14 C13 H13 119.4 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.04(14) . . ?
C14 C15 H15 120.0 . . ?
O3 C14 C13 116.15(14) . . ?
O3 C14 C15 124.92(15) . . ?
C15 C14 C13 118.92(14) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.93(14) . . ?
C8 C7 H7 119.5 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.17(15) . . ?
C7 C8 H8 119.4 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 B1 O1 104.90(11) . . ?
O2 B1 N2 111.32(11) . . ?
O2 B1 N1 117.20(12) . . ?
O1 B1 N2 109.97(12) . . ?
O1 B1 N1 115.59(12) . . ?
N1 B1 N2 97.80(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SJG779_P21c
_database_code_depnum_ccdc_archive 'CCDC 2067346'
loop_
_audit_author_name
_audit_author_address
'Steve Westcott'
;Mount Allison University
Canada
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-31
_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         'C22 H19 B F2 N2 O2'
_chemical_formula_sum            'C22 H19 B F2 N2 O2'
_chemical_formula_weight         392.20
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9992(4)
_cell_length_b                   8.9229(4)
_cell_length_c                   21.8330(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.004(2)
_cell_angle_gamma                90
_cell_volume                     1923.98(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    723
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0932 before and 0.0804 after correction. The Ratio of minimum to maximum transmission is 0.7362. 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    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.852
_diffrn_reflns_theta_min         4.100
_diffrn_ambient_temperature      169.84
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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                3429
_reflns_number_total             3925
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.052
_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)+(0.1149P)²+0.5769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1652
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22),
 C7(H7), C8(H8), C13(H13), C15(H15)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.29537(11) 0.59546(12) 0.51705(5) 0.0206(3) Uani 1 1 d . . . . .
F2 F 0.65788(13) 0.51740(15) 0.78523(5) 0.0431(3) Uani 1 1 d . . . . .
O1 O 0.28953(11) 0.84947(12) 0.54500(5) 0.0218(3) Uani 1 1 d . . . . .
F1 F -0.01587(13) 0.96926(18) 0.26283(5) 0.0513(4) Uani 1 1 d . . . . .
N2 N 0.51979(13) 0.73298(14) 0.54634(6) 0.0192(3) Uani 1 1 d . . . . .
N1 N 0.39164(13) 0.78814(15) 0.44964(6) 0.0211(3) Uani 1 1 d . . . . .
C10 C 0.20070(15) 0.61910(18) 0.55537(7) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.60328(16) 0.78340(17) 0.51194(7) 0.0197(3) Uani 1 1 d . . . . .
C11 C 0.29144(16) 0.83411(17) 0.40178(7) 0.0209(3) Uani 1 1 d . . . . .
C5 C 0.19869(15) 0.76899(18) 0.57231(7) 0.0202(3) Uani 1 1 d . . . . .
C1 C 0.53302(15) 0.82197(17) 0.44804(7) 0.0205(3) Uani 1 1 d . . . . .
H1 H 0.543430 0.931508 0.440333 0.025 Uiso 1 1 calc R . . . .
C4 C 0.75115(16) 0.8051(2) 0.53051(8) 0.0255(4) Uani 1 1 d . . . . .
H4A H 0.771384 0.821181 0.575411 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.780470 0.892674 0.508965 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.799289 0.715935 0.519417 0.038 Uiso 1 1 calc GR . . . .
C6 C 0.11740(16) 0.82045(19) 0.61324(8) 0.0256(4) Uani 1 1 d . . . . .
H6 H 0.117325 0.923014 0.624917 0.031 Uiso 1 1 calc R . . . .
C9 C 0.11663(16) 0.51577(19) 0.57703(8) 0.0249(4) Uani 1 1 d . . . . .
H9 H 0.114906 0.414022 0.564119 0.030 Uiso 1 1 calc R . . . .
C12 C 0.15646(17) 0.79170(19) 0.40219(8) 0.0253(4) Uani 1 1 d . . . . .
H12 H 0.134924 0.731475 0.435184 0.030 Uiso 1 1 calc R . . . .
C16 C 0.31977(18) 0.9220(2) 0.35191(8) 0.0265(4) Uani 1 1 d . . . . .
H16 H 0.410473 0.950976 0.350078 0.032 Uiso 1 1 calc R . . . .
C17 C 0.55916(15) 0.67844(17) 0.60869(7) 0.0194(3) Uani 1 1 d . . . . .
C18 C 0.49496(17) 0.7363(2) 0.65559(7) 0.0256(4) Uani 1 1 d . . . . .
H18 H 0.428634 0.812728 0.646687 0.031 Uiso 1 1 calc R . . . .
C19 C 0.52856(19) 0.6814(2) 0.71556(8) 0.0318(4) Uani 1 1 d . . . . .
H19 H 0.485660 0.719383 0.748208 0.038 Uiso 1 1 calc R . . . .
C20 C 0.62540(18) 0.5708(2) 0.72670(7) 0.0290(4) Uani 1 1 d . . . . .
C21 C 0.68962(17) 0.51052(19) 0.68087(8) 0.0263(4) Uani 1 1 d . . . . .
H21 H 0.755653 0.433892 0.690099 0.032 Uiso 1 1 calc R . . . .
C22 C 0.65505(16) 0.56503(18) 0.62079(7) 0.0225(3) Uani 1 1 d . . . . .
H22 H 0.696761 0.524942 0.588155 0.027 Uiso 1 1 calc R . . . .
C7 C 0.03494(17) 0.7155(2) 0.63691(8) 0.0290(4) Uani 1 1 d . . . . .
H7 H -0.021176 0.746764 0.665842 0.035 Uiso 1 1 calc R . . . .
C8 C 0.03389(17) 0.5672(2) 0.61886(8) 0.0290(4) Uani 1 1 d . . . . .
H8 H -0.024111 0.498471 0.635128 0.035 Uiso 1 1 calc R . . . .
C3 C 0.59611(17) 0.7314(2) 0.40000(7) 0.0268(4) Uani 1 1 d . . . . .
H3A H 0.603009 0.625859 0.412541 0.040 Uiso 1 1 calc GR . . . .
H3B H 0.686620 0.770544 0.397420 0.040 Uiso 1 1 calc GR . . . .
H3C H 0.538940 0.739941 0.359379 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.08615(19) 0.9237(2) 0.30781(8) 0.0336(4) Uani 1 1 d . . . . .
C13 C 0.05382(18) 0.8359(2) 0.35541(9) 0.0311(4) Uani 1 1 d . . . . .
H13 H -0.037163 0.806245 0.356126 0.037 Uiso 1 1 calc R . . . .
C15 C 0.2163(2) 0.9671(2) 0.30510(8) 0.0348(4) Uani 1 1 d . . . . .
H15 H 0.236037 1.027193 0.271725 0.042 Uiso 1 1 calc R . . . .
B1 B 0.36428(18) 0.7403(2) 0.51235(8) 0.0195(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C10 1.3743(18) . ?
O2 B1 1.476(2) . ?
F2 C20 1.3550(18) . ?
O1 C5 1.3660(18) . ?
O1 B1 1.4772(19) . ?
F1 C14 1.363(2) . ?
N2 C2 1.288(2) . ?
N2 C17 1.4412(19) . ?
N2 B1 1.616(2) . ?
N1 C11 1.391(2) . ?
N1 C1 1.451(2) . ?
N1 B1 1.499(2) . ?
C10 C5 1.389(2) . ?
C10 C9 1.380(2) . ?
C2 C1 1.501(2) . ?
C2 C4 1.483(2) . ?
C11 C12 1.403(2) . ?
C11 C16 1.406(2) . ?
C5 C6 1.377(2) . ?
C1 H1 1.0000 . ?
C1 C3 1.536(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.399(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.402(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.395(2) . ?
C17 C18 1.390(2) . ?
C17 C22 1.391(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C20 C21 1.380(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(2) . ?
C22 H22 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C14 C13 1.380(3) . ?
C14 C15 1.368(3) . ?
C13 H13 0.9500 . ?
C15 H15 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
C10 O2 B1 106.35(12) . . ?
C5 O1 B1 106.58(12) . . ?
C2 N2 C17 124.22(13) . . ?
C2 N2 B1 112.50(12) . . ?
C17 N2 B1 123.26(12) . . ?
C11 N1 C1 120.68(13) . . ?
C11 N1 B1 123.82(13) . . ?
C1 N1 B1 113.50(12) . . ?
O2 C10 C5 110.49(13) . . ?
O2 C10 C9 128.36(14) . . ?
C9 C10 C5 121.15(14) . . ?
N2 C2 C1 111.73(13) . . ?
N2 C2 C4 126.55(14) . . ?
C4 C2 C1 121.71(13) . . ?
N1 C11 C12 119.74(14) . . ?
N1 C11 C16 122.49(15) . . ?
C12 C11 C16 117.77(15) . . ?
O1 C5 C10 110.59(13) . . ?
O1 C5 C6 127.46(15) . . ?
C6 C5 C10 121.90(15) . . ?
N1 C1 C2 104.24(12) . . ?
N1 C1 H1 109.6 . . ?
N1 C1 C3 114.37(13) . . ?
C2 C1 H1 109.6 . . ?
C2 C1 C3 109.37(13) . . ?
C3 C1 H1 109.6 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 H6 121.4 . . ?
C5 C6 C7 117.27(15) . . ?
C7 C6 H6 121.4 . . ?
C10 C9 H9 121.4 . . ?
C10 C9 C8 117.25(15) . . ?
C8 C9 H9 121.4 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.34(16) . . ?
C13 C12 H12 119.3 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.80(17) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 N2 118.74(14) . . ?
C18 C17 C22 120.96(14) . . ?
C22 C17 N2 120.23(13) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.47(16) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.59(16) . . ?
C20 C19 H19 120.7 . . ?
F2 C20 C19 118.46(16) . . ?
F2 C20 C21 118.48(16) . . ?
C19 C20 C21 123.05(15) . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.19(16) . . ?
C22 C21 H21 120.9 . . ?
C17 C22 C21 119.72(15) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.99(15) . . ?
C8 C7 H7 119.5 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.37(16) . . ?
C7 C8 H8 119.3 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F1 C14 C13 118.36(18) . . ?
F1 C14 C15 119.64(18) . . ?
C15 C14 C13 122.00(16) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.86(18) . . ?
C14 C13 H13 120.6 . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.22(17) . . ?
C14 C15 H15 120.4 . . ?
O2 B1 O1 105.48(12) . . ?
O2 B1 N2 111.01(12) . . ?
O2 B1 N1 117.81(13) . . ?
O1 B1 N2 109.16(12) . . ?
O1 B1 N1 115.57(13) . . ?
N1 B1 N2 97.52(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_SJG930_0m
_database_code_depnum_ccdc_archive 'CCDC 2067347'
loop_
_audit_author_name
_audit_author_address
'Steve Westcott'
;Mount Allison University
Canada
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2021-01-31
_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         'C38 H46 B2 N2 O4'
_chemical_formula_sum            'C38 H46 B2 N2 O4'
_chemical_formula_weight         616.39
_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      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                   28.1959(14)
_cell_length_b                   11.5570(6)
_cell_length_c                   22.0519(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.603(2)
_cell_angle_gamma                90
_cell_volume                     7039.0(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.084
_cell_measurement_theta_min      3.119
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0693 before and 0.0636 after correction. The Ratio of minimum to maximum transmission is 0.9371. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            115455
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.210
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5796
_reflns_number_total             7826
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+5.3308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1062
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C33(H33), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13),
 C17(H17), C18(H18), C19(H19), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C22(H12D,H12E,H12F), C26(H16D,H16E,H16F), C25(H16A,H16B,H16C), C23(H12A,H12B,
 H12C), C34(H22A,H22B,H22C), C35(H22D,H22E,H22F), C37(H26D,H26E,H26F), C38(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.32044(3) 0.79905(8) 0.51644(4) 0.0250(2) Uani 1 1 d . . . . .
C12 C 0.60054(6) 0.96418(14) 0.36803(8) 0.0389(4) Uani 1 1 d . . . . .
H12 H 0.628390 0.980093 0.351331 0.047 Uiso 1 1 calc R . . . .
O3 O 0.47818(3) 0.88606(8) 0.43310(4) 0.0268(2) Uani 1 1 d . . . . .
C21 C 0.34737(6) 0.41361(14) 0.50588(7) 0.0325(3) Uani 1 1 d . . . . .
H21 H 0.331329 0.485957 0.487085 0.039 Uiso 1 1 calc R . . . .
O4 O 0.47240(3) 0.87512(9) 0.32711(4) 0.0270(2) Uani 1 1 d . . . . .
C22 C 0.31616(7) 0.36461(18) 0.54886(9) 0.0516(5) Uani 1 1 d . . . . .
H12D H 0.331175 0.293994 0.568593 0.077 Uiso 1 1 calc GR . . . .
H12E H 0.283849 0.346461 0.524848 0.077 Uiso 1 1 calc GR . . . .
H12F H 0.313423 0.421892 0.580741 0.077 Uiso 1 1 calc GR . . . .
O1 O 0.33770(4) 0.66280(9) 0.59441(5) 0.0309(2) Uani 1 1 d . . . . .
C11 C 0.60348(6) 0.97387(14) 0.43108(8) 0.0368(4) Uani 1 1 d . . . . .
H11 H 0.633200 0.997085 0.456688 0.044 Uiso 1 1 calc R . . . .
N1 N 0.38402(4) 0.65174(10) 0.51220(5) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.40121(4) 0.81930(10) 0.37070(5) 0.0237(3) Uani 1 1 d . . . . .
C14 C 0.51885(5) 0.90988(12) 0.35541(7) 0.0261(3) Uani 1 1 d . . . . .
C2 C 0.38171(5) 0.79743(12) 0.42690(6) 0.0247(3) Uani 1 1 d . . . . .
H2A H 0.346002 0.804848 0.417088 0.030 Uiso 1 1 calc R . . . .
H2B H 0.394706 0.855556 0.458924 0.030 Uiso 1 1 calc R . . . .
C3 C 0.30237(5) 0.73699(12) 0.60631(7) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.27905(6) 0.73561(14) 0.65518(7) 0.0330(4) Uani 1 1 d . . . . .
H4 H 0.285832 0.678534 0.686742 0.040 Uiso 1 1 calc R . . . .
C5 C 0.24489(5) 0.82227(14) 0.65614(7) 0.0342(4) Uani 1 1 d . . . . .
H5 H 0.227635 0.824237 0.688957 0.041 Uiso 1 1 calc R . . . .
C6 C 0.23564(5) 0.90527(14) 0.61038(7) 0.0341(4) Uani 1 1 d . . . . .
H6 H 0.212485 0.963923 0.612776 0.041 Uiso 1 1 calc R . . . .
C7 C 0.25930(5) 0.90544(13) 0.56080(7) 0.0310(3) Uani 1 1 d . . . . .
H7 H 0.252869 0.962417 0.529157 0.037 Uiso 1 1 calc R . . . .
C8 C 0.29239(5) 0.81893(12) 0.56011(6) 0.0240(3) Uani 1 1 d . . . . .
C9 C 0.52202(5) 0.91771(12) 0.41854(7) 0.0251(3) Uani 1 1 d . . . . .
C10 C 0.56379(5) 0.95032(13) 0.45806(7) 0.0321(3) Uani 1 1 d . . . . .
H10 H 0.565641 0.956569 0.501429 0.038 Uiso 1 1 calc R . . . .
C15 C 0.41377(5) 0.56077(12) 0.54538(6) 0.0241(3) Uani 1 1 d . . . . .
C16 C 0.39725(5) 0.44674(12) 0.54146(6) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.39560(5) 0.67699(12) 0.45148(6) 0.0266(3) Uani 1 1 d . . . . .
H1A H 0.378851 0.619732 0.421198 0.032 Uiso 1 1 calc R . . . .
H1B H 0.430861 0.666672 0.454518 0.032 Uiso 1 1 calc R . . . .
C24 C 0.47565(6) 0.71568(14) 0.59025(8) 0.0392(4) Uani 1 1 d . . . . .
H24 H 0.452372 0.764881 0.560985 0.047 Uiso 1 1 calc R . . . .
C26 C 0.47336(9) 0.75269(18) 0.65582(11) 0.0678(6) Uani 1 1 d . . . . .
H16D H 0.440360 0.741940 0.662645 0.102 Uiso 1 1 calc GR . . . .
H16E H 0.482420 0.834420 0.661529 0.102 Uiso 1 1 calc GR . . . .
H16F H 0.495840 0.705533 0.685509 0.102 Uiso 1 1 calc GR . . . .
C25 C 0.52585(7) 0.73656(19) 0.57750(10) 0.0595(6) Uani 1 1 d . . . . .
H16A H 0.549629 0.692059 0.606938 0.089 Uiso 1 1 calc GR . . . .
H16B H 0.533627 0.819148 0.582119 0.089 Uiso 1 1 calc GR . . . .
H16C H 0.526729 0.711978 0.535208 0.089 Uiso 1 1 calc GR . . . .
B2 B 0.44853(6) 0.85911(14) 0.37622(7) 0.0234(3) Uani 1 1 d . . . . .
B1 B 0.34874(6) 0.70276(14) 0.53891(7) 0.0239(3) Uani 1 1 d . . . . .
C23 C 0.34983(7) 0.33024(17) 0.45311(9) 0.0515(5) Uani 1 1 d . . . . .
H12A H 0.369602 0.364257 0.425880 0.077 Uiso 1 1 calc GR . . . .
H12B H 0.317079 0.315652 0.429406 0.077 Uiso 1 1 calc GR . . . .
H12C H 0.364409 0.257162 0.470087 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.55767(6) 0.93162(14) 0.32823(8) 0.0344(4) Uani 1 1 d . . . . .
H13 H 0.555470 0.924869 0.284813 0.041 Uiso 1 1 calc R . . . .
C17 C 0.42778(6) 0.36189(13) 0.57273(7) 0.0325(4) Uani 1 1 d . . . . .
H17 H 0.417199 0.283709 0.571194 0.039 Uiso 1 1 calc R . . . .
C18 C 0.47309(6) 0.38984(13) 0.60581(7) 0.0336(4) Uani 1 1 d . . . . .
H18 H 0.493762 0.330699 0.626123 0.040 Uiso 1 1 calc R . . . .
C19 C 0.48856(6) 0.50259(13) 0.60963(7) 0.0323(3) Uani 1 1 d . . . . .
H19 H 0.519876 0.520559 0.632802 0.039 Uiso 1 1 calc R . . . .
C20 C 0.45930(5) 0.59107(13) 0.58024(7) 0.0279(3) Uani 1 1 d . . . . .
C27 C 0.36716(5) 0.81671(13) 0.31224(6) 0.0252(3) Uani 1 1 d . . . . .
C28 C 0.36430(5) 0.72020(13) 0.27327(6) 0.0271(3) Uani 1 1 d . . . . .
C29 C 0.32997(6) 0.72205(15) 0.21813(7) 0.0349(4) Uani 1 1 d . . . . .
H29 H 0.327505 0.657649 0.190908 0.042 Uiso 1 1 calc R . . . .
C30 C 0.29958(6) 0.81516(16) 0.20226(8) 0.0407(4) Uani 1 1 d . . . . .
H30 H 0.276291 0.814334 0.164569 0.049 Uiso 1 1 calc R . . . .
C31 C 0.30291(6) 0.90948(15) 0.24100(8) 0.0402(4) Uani 1 1 d . . . . .
H31 H 0.281815 0.973417 0.229689 0.048 Uiso 1 1 calc R . . . .
C32 C 0.33675(5) 0.91269(13) 0.29657(7) 0.0318(3) Uani 1 1 d . . . . .
C33 C 0.39680(5) 0.61531(13) 0.28790(7) 0.0305(3) Uani 1 1 d . . . . .
H33 H 0.417182 0.626231 0.330175 0.037 Uiso 1 1 calc R . . . .
C34 C 0.43070(6) 0.60554(17) 0.24205(8) 0.0465(4) Uani 1 1 d . . . . .
H22A H 0.411552 0.594183 0.200194 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.452497 0.539500 0.253331 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.449796 0.676659 0.243254 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.36800(7) 0.50341(15) 0.28836(9) 0.0464(4) Uani 1 1 d . . . . .
H22D H 0.346390 0.510744 0.317835 0.070 Uiso 1 1 calc GR . . . .
H22E H 0.390380 0.438812 0.300691 0.070 Uiso 1 1 calc GR . . . .
H22F H 0.348773 0.488915 0.246846 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.34057(6) 1.02056(14) 0.33676(8) 0.0409(4) Uani 1 1 d . . . . .
H36 H 0.364726 1.004163 0.375639 0.049 Uiso 1 1 calc R . . . .
C37 C 0.29292(8) 1.0494(2) 0.35509(14) 0.0825(8) Uani 1 1 d . . . . .
H26D H 0.268857 1.069981 0.318072 0.124 Uiso 1 1 calc GR . . . .
H26E H 0.297556 1.114897 0.383937 0.124 Uiso 1 1 calc GR . . . .
H26F H 0.281546 0.982116 0.375127 0.124 Uiso 1 1 calc GR . . . .
C38 C 0.35969(10) 1.12200(18) 0.30470(11) 0.0754(7) Uani 1 1 d . . . . .
H26A H 0.391227 1.101711 0.295445 0.113 Uiso 1 1 calc GR . . . .
H26B H 0.363258 1.189796 0.331936 0.113 Uiso 1 1 calc GR . . . .
H26C H 0.336890 1.139788 0.266087 0.113 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C8 1.3827(16) . ?
O2 B1 1.4005(18) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(2) . ?
C12 C13 1.395(2) . ?
O3 C9 1.3872(16) . ?
O3 B2 1.3955(19) . ?
C21 H21 1.0000 . ?
C21 C22 1.526(2) . ?
C21 C16 1.515(2) . ?
C21 C23 1.523(2) . ?
O4 C14 1.3919(17) . ?
O4 B2 1.3976(18) . ?
C22 H12D 0.9800 . ?
C22 H12E 0.9800 . ?
C22 H12F 0.9800 . ?
O1 C3 1.3788(16) . ?
O1 B1 1.4003(19) . ?
C11 H11 0.9500 . ?
C11 C10 1.396(2) . ?
N1 C15 1.4482(17) . ?
N1 C1 1.4698(17) . ?
N1 B1 1.3858(19) . ?
N2 C2 1.4753(17) . ?
N2 B2 1.393(2) . ?
N2 C27 1.4445(18) . ?
C14 C9 1.380(2) . ?
C14 C13 1.373(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.516(2) . ?
C3 C4 1.371(2) . ?
C3 C8 1.378(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(2) . ?
C9 C10 1.369(2) . ?
C10 H10 0.9500 . ?
C15 C16 1.395(2) . ?
C15 C20 1.402(2) . ?
C16 C17 1.393(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C24 H24 1.0000 . ?
C24 C26 1.522(3) . ?
C24 C25 1.517(2) . ?
C24 C20 1.515(2) . ?
C26 H16D 0.9800 . ?
C26 H16E 0.9800 . ?
C26 H16F 0.9800 . ?
C25 H16A 0.9800 . ?
C25 H16B 0.9800 . ?
C25 H16C 0.9800 . ?
C23 H12A 0.9800 . ?
C23 H12B 0.9800 . ?
C23 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C27 C28 1.400(2) . ?
C27 C32 1.402(2) . ?
C28 C29 1.394(2) . ?
C28 C33 1.515(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(2) . ?
C32 C36 1.521(2) . ?
C33 H33 1.0000 . ?
C33 C34 1.529(2) . ?
C33 C35 1.528(2) . ?
C34 H22A 0.9800 . ?
C34 H22B 0.9800 . ?
C34 H22C 0.9800 . ?
C35 H22D 0.9800 . ?
C35 H22E 0.9800 . ?
C35 H22F 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.516(3) . ?
C36 C38 1.522(3) . ?
C37 H26D 0.9800 . ?
C37 H26E 0.9800 . ?
C37 H26F 0.9800 . ?
C38 H26A 0.9800 . ?
C38 H26B 0.9800 . ?
C38 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O2 B1 104.51(11) . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.64(15) . . ?
C13 C12 H12 119.2 . . ?
C9 O3 B2 104.57(11) . . ?
C22 C21 H21 107.4 . . ?
C16 C21 H21 107.4 . . ?
C16 C21 C22 111.30(13) . . ?
C16 C21 C23 112.03(13) . . ?
C23 C21 H21 107.4 . . ?
C23 C21 C22 111.13(15) . . ?
C14 O4 B2 104.31(11) . . ?
C21 C22 H12D 109.5 . . ?
C21 C22 H12E 109.5 . . ?
C21 C22 H12F 109.5 . . ?
H12D C22 H12E 109.5 . . ?
H12D C22 H12F 109.5 . . ?
H12E C22 H12F 109.5 . . ?
C3 O1 B1 104.91(11) . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C10 121.49(15) . . ?
C10 C11 H11 119.3 . . ?
C15 N1 C1 113.09(10) . . ?
B1 N1 C15 119.11(12) . . ?
B1 N1 C1 127.80(12) . . ?
B2 N2 C2 119.69(12) . . ?
B2 N2 C27 122.54(12) . . ?
C27 N2 C2 116.94(11) . . ?
C9 C14 O4 109.59(12) . . ?
C13 C14 O4 128.17(13) . . ?
C13 C14 C9 122.21(14) . . ?
N2 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
N2 C2 C1 110.14(11) . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C4 C3 O1 128.42(13) . . ?
C4 C3 C8 122.02(13) . . ?
C8 C3 O1 109.55(12) . . ?
C3 C4 H4 121.8 . . ?
C3 C4 C5 116.50(15) . . ?
C5 C4 H4 121.8 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.25(14) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.77(14) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 121.8 . . ?
C8 C7 C6 116.31(14) . . ?
C8 C7 H7 121.8 . . ?
C3 C8 O2 109.89(12) . . ?
C7 C8 O2 127.97(13) . . ?
C7 C8 C3 122.13(13) . . ?
C14 C9 O3 109.65(12) . . ?
C10 C9 O3 128.14(13) . . ?
C10 C9 C14 122.20(13) . . ?
C11 C10 H10 121.8 . . ?
C9 C10 C11 116.30(14) . . ?
C9 C10 H10 121.8 . . ?
C16 C15 N1 120.16(13) . . ?
C16 C15 C20 121.85(13) . . ?
C20 C15 N1 117.98(12) . . ?
C15 C16 C21 122.30(13) . . ?
C17 C16 C21 119.70(14) . . ?
C17 C16 C15 117.99(14) . . ?
N1 C1 C2 114.77(11) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C26 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 110.53(17) . . ?
C20 C24 H24 107.8 . . ?
C20 C24 C26 109.63(14) . . ?
C20 C24 C25 113.10(15) . . ?
C24 C26 H16D 109.5 . . ?
C24 C26 H16E 109.5 . . ?
C24 C26 H16F 109.5 . . ?
H16D C26 H16E 109.5 . . ?
H16D C26 H16F 109.5 . . ?
H16E C26 H16F 109.5 . . ?
C24 C25 H16A 109.5 . . ?
C24 C25 H16B 109.5 . . ?
C24 C25 H16C 109.5 . . ?
H16A C25 H16B 109.5 . . ?
H16A C25 H16C 109.5 . . ?
H16B C25 H16C 109.5 . . ?
O3 B2 O4 111.84(12) . . ?
N2 B2 O3 122.85(13) . . ?
N2 B2 O4 125.30(13) . . ?
O1 B1 O2 111.12(12) . . ?
N1 B1 O2 126.46(13) . . ?
N1 B1 O1 122.41(13) . . ?
C21 C23 H12A 109.5 . . ?
C21 C23 H12B 109.5 . . ?
C21 C23 H12C 109.5 . . ?
H12A C23 H12B 109.5 . . ?
H12A C23 H12C 109.5 . . ?
H12B C23 H12C 109.5 . . ?
C12 C13 H13 121.9 . . ?
C14 C13 C12 116.14(15) . . ?
C14 C13 H13 121.9 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.85(15) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.36(14) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.26(15) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C24 122.40(13) . . ?
C19 C20 C15 117.67(14) . . ?
C19 C20 C24 119.79(14) . . ?
C28 C27 N2 120.66(12) . . ?
C28 C27 C32 121.48(13) . . ?
C32 C27 N2 117.85(13) . . ?
C27 C28 C33 123.31(13) . . ?
C29 C28 C27 117.85(14) . . ?
C29 C28 C33 118.83(14) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.44(15) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.00(15) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.06(15) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C36 122.48(13) . . ?
C31 C32 C27 118.17(15) . . ?
C31 C32 C36 119.32(14) . . ?
C28 C33 H33 107.9 . . ?
C28 C33 C34 110.51(13) . . ?
C28 C33 C35 112.29(13) . . ?
C34 C33 H33 107.9 . . ?
C35 C33 H33 107.9 . . ?
C35 C33 C34 110.22(14) . . ?
C33 C34 H22A 109.5 . . ?
C33 C34 H22B 109.5 . . ?
C33 C34 H22C 109.5 . . ?
H22A C34 H22B 109.5 . . ?
H22A C34 H22C 109.5 . . ?
H22B C34 H22C 109.5 . . ?
C33 C35 H22D 109.5 . . ?
C33 C35 H22E 109.5 . . ?
C33 C35 H22F 109.5 . . ?
H22D C35 H22E 109.5 . . ?
H22D C35 H22F 109.5 . . ?
H22E C35 H22F 109.5 . . ?
C32 C36 H36 107.5 . . ?
C32 C36 C38 110.54(16) . . ?
C37 C36 C32 111.91(15) . . ?
C37 C36 H36 107.5 . . ?
C37 C36 C38 111.71(19) . . ?
C38 C36 H36 107.5 . . ?
C36 C37 H26D 109.5 . . ?
C36 C37 H26E 109.5 . . ?
C36 C37 H26F 109.5 . . ?
H26D C37 H26E 109.5 . . ?
H26D C37 H26F 109.5 . . ?
H26E C37 H26F 109.5 . . ?
C36 C38 H26A 109.5 . . ?
C36 C38 H26B 109.5 . . ?
C36 C38 H26C 109.5 . . ?
H26A C38 H26B 109.5 . . ?
H26A C38 H26C 109.5 . . ?
H26B C38 H26C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
