# Electronic Supplementary Material (ESI) for Organic 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. 
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#######################################################################

data_bh731p_0m
_database_code_depnum_ccdc_archive 'CCDC 2042437'
loop_
_audit_author_name
_audit_author_address
'Lise-Marie Chamoreau'
;Sorbonne Universite, CNRS, IPCM 
France
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H21 N O4, 0.5(C3 H6 O)'
_chemical_formula_sum            'C20.50 H24 N O4.50'
_chemical_formula_weight         356.41
_chemical_absolute_configuration ad
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.6530(7)
_cell_length_b                   8.7726(4)
_cell_length_c                   14.8951(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.535(2)
_cell_angle_gamma                90
_cell_volume                     1908.69(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    200
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      4.07
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0581 before and 0.0456 after correction. The Ratio of minimum to maximum transmission is 0.9011. 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    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34866
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.384
_diffrn_reflns_theta_min         4.410
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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         0.856
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                6665
_reflns_number_total             6965
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 
;
 Flack x determined using 2961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
rmq : Hooft parameter = -0.04(4)
;
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+0.2355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0844
_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, All O(H) groups
2.a Riding coordinates and stretchable bonds:
 O2(H2), O6(H6)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C20(H20), C22(H22)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C21(H21A,H21B)
2.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C24(H24),
 C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C30(H30A,H30B,
 H30C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.45129(14) 0.0498(3) 0.96015(13) 0.0673(6) Uani 1 1 d . . . . .
O2 O 0.49548(10) 0.10477(17) 0.57363(9) 0.0348(3) Uani 1 1 d . . . . .
H2 H 0.4787(7) 0.186(3) 0.5458(11) 0.052 Uiso 1 1 d GR . . . .
O3 O 0.72975(11) 0.53091(19) 0.65427(11) 0.0446(4) Uani 1 1 d . . . . .
O4 O 0.70434(13) 0.6153(2) 0.81618(11) 0.0542(5) Uani 1 1 d . . . . .
N1 N 0.48366(12) 0.2000(2) 0.84443(11) 0.0349(4) Uani 1 1 d . . . . .
C1 C 0.39515(15) 0.1506(2) 0.79770(14) 0.0353(4) Uani 1 1 d . . . . .
H1 H 0.386482 0.040754 0.812860 0.042 Uiso 1 1 calc R . . . .
C2 C 0.39764(14) 0.1612(2) 0.69505(14) 0.0345(4) Uani 1 1 d . . . . .
H2A H 0.352899 0.088855 0.665524 0.041 Uiso 1 1 calc R . . . .
H2B H 0.380443 0.265408 0.674614 0.041 Uiso 1 1 calc R . . . .
C3 C 0.49325(14) 0.1237(2) 0.66840(13) 0.0318(4) Uani 1 1 d . . . . .
H3 H 0.512851 0.025465 0.698050 0.038 Uiso 1 1 calc R . . . .
C4 C 0.55550(13) 0.2476(2) 0.70709(13) 0.0300(4) Uani 1 1 d . . . . .
C5 C 0.61668(14) 0.3284(2) 0.65774(13) 0.0321(4) Uani 1 1 d . . . . .
H5 H 0.623496 0.301383 0.596861 0.038 Uiso 1 1 calc R . . . .
C6 C 0.66732(14) 0.4471(2) 0.69677(14) 0.0341(4) Uani 1 1 d . . . . .
C7 C 0.65478(15) 0.4911(3) 0.78586(14) 0.0372(5) Uani 1 1 d . . . . .
C8 C 0.59339(14) 0.4132(3) 0.83471(13) 0.0353(4) Uani 1 1 d . . . . .
H8 H 0.583769 0.444230 0.894327 0.042 Uiso 1 1 calc R . . . .
C9 C 0.54559(14) 0.2888(2) 0.79626(13) 0.0317(4) Uani 1 1 d . . . . .
C10 C 0.50659(17) 0.1312(3) 0.92580(16) 0.0494(6) Uani 1 1 d . . . . .
C11 C 0.6006(2) 0.1569(5) 0.9719(2) 0.0729(10) Uani 1 1 d . . . . .
H11A H 0.601018 0.252373 1.006110 0.109 Uiso 1 1 calc GR . . . .
H11B H 0.645437 0.163017 0.926642 0.109 Uiso 1 1 calc GR . . . .
H11C H 0.616346 0.072004 1.013014 0.109 Uiso 1 1 calc GR . . . .
C12 C 0.31461(15) 0.2371(3) 0.82964(14) 0.0381(5) Uani 1 1 d . . . . .
C13 C 0.24173(16) 0.1586(4) 0.86088(16) 0.0499(6) Uani 1 1 d . . . . .
H13 H 0.243463 0.050408 0.863871 0.060 Uiso 1 1 calc R . . . .
C14 C 0.16647(18) 0.2357(5) 0.8878(2) 0.0658(9) Uani 1 1 d . . . . .
H14 H 0.116725 0.180207 0.908780 0.079 Uiso 1 1 calc R . . . .
C15 C 0.16285(18) 0.3913(5) 0.8845(2) 0.0707(10) Uani 1 1 d . . . . .
H15 H 0.111429 0.443926 0.904246 0.085 Uiso 1 1 calc R . . . .
C16 C 0.2349(2) 0.4719(4) 0.8520(2) 0.0740(9) Uani 1 1 d . . . . .
H16 H 0.232504 0.579936 0.848465 0.089 Uiso 1 1 calc R . . . .
C17 C 0.30994(18) 0.3947(3) 0.8250(2) 0.0567(7) Uani 1 1 d . . . . .
H17 H 0.359127 0.450337 0.802991 0.068 Uiso 1 1 calc R . . . .
C18 C 0.7552(2) 0.4745(3) 0.57054(19) 0.0550(7) Uani 1 1 d . . . . .
H18A H 0.702383 0.478897 0.525957 0.083 Uiso 1 1 calc GR . . . .
H18B H 0.775891 0.368662 0.577845 0.083 Uiso 1 1 calc GR . . . .
H18C H 0.804947 0.536955 0.549986 0.083 Uiso 1 1 calc GR . . . .
C19 C 0.7098(3) 0.6434(5) 0.9105(2) 0.0839(12) Uani 1 1 d . . . . .
H19A H 0.756966 0.720396 0.925888 0.126 Uiso 1 1 calc GR . . . .
H19B H 0.725750 0.548712 0.943005 0.126 Uiso 1 1 calc GR . . . .
H19C H 0.650568 0.680436 0.927736 0.126 Uiso 1 1 calc GR . . . .
O5 O 0.04593(11) 0.2873(2) 0.44446(12) 0.0526(4) Uani 1 1 d . . . . .
O6 O 0.43639(9) 0.35335(17) 0.48998(10) 0.0352(3) Uani 1 1 d . . . . .
H6 H 0.4601(10) 0.435(3) 0.4711(8) 0.053 Uiso 1 1 d GR . . . .
O7 O 0.38730(11) 0.78639(18) 0.71571(11) 0.0437(4) Uani 1 1 d . . . . .
O8 O 0.22200(11) 0.88028(19) 0.68036(11) 0.0441(4) Uani 1 1 d . . . . .
N2 N 0.16176(11) 0.4558(2) 0.46755(11) 0.0312(4) Uani 1 1 d . . . . .
C20 C 0.19657(13) 0.4110(2) 0.38067(14) 0.0330(4) Uani 1 1 d . . . . .
H20 H 0.174163 0.305328 0.366725 0.040 Uiso 1 1 calc R . . . .
C21 C 0.30190(13) 0.4057(2) 0.38806(14) 0.0335(4) Uani 1 1 d . . . . .
H21A H 0.322554 0.324714 0.348023 0.040 Uiso 1 1 calc R . . . .
H21B H 0.326005 0.504187 0.367762 0.040 Uiso 1 1 calc R . . . .
C22 C 0.34007(13) 0.3744(2) 0.48438(14) 0.0313(4) Uani 1 1 d . . . . .
H22 H 0.311456 0.278546 0.505194 0.038 Uiso 1 1 calc R . . . .
C23 C 0.31030(13) 0.5042(2) 0.54184(13) 0.0295(4) Uani 1 1 d . . . . .
C24 C 0.36876(14) 0.5843(2) 0.60357(14) 0.0319(4) Uani 1 1 d . . . . .
H24 H 0.431148 0.554840 0.613217 0.038 Uiso 1 1 calc R . . . .
C25 C 0.33675(14) 0.7059(2) 0.65068(14) 0.0339(4) Uani 1 1 d . . . . .
C26 C 0.24560(14) 0.7546(2) 0.63311(14) 0.0329(4) Uani 1 1 d . . . . .
C27 C 0.18738(13) 0.6764(2) 0.57110(13) 0.0307(4) Uani 1 1 d . . . . .
H27 H 0.126055 0.709664 0.558236 0.037 Uiso 1 1 calc R . . . .
C28 C 0.21964(13) 0.5483(2) 0.52779(13) 0.0289(4) Uani 1 1 d . . . . .
C29 C 0.08922(14) 0.3769(3) 0.49534(15) 0.0390(5) Uani 1 1 d . . . . .
C30 C 0.0617(2) 0.4030(4) 0.58907(19) 0.0623(8) Uani 1 1 d . . . . .
H30A H 0.026298 0.497568 0.590677 0.093 Uiso 1 1 calc GR . . . .
H30B H 0.116690 0.411133 0.630786 0.093 Uiso 1 1 calc GR . . . .
H30C H 0.024271 0.317325 0.606963 0.093 Uiso 1 1 calc GR . . . .
C31 C 0.16120(14) 0.5124(3) 0.30273(14) 0.0391(5) Uani 1 1 d . . . . .
C32 C 0.0983(2) 0.6237(4) 0.31113(18) 0.0635(8) Uani 1 1 d . . . . .
H32 H 0.075019 0.640546 0.368035 0.076 Uiso 1 1 calc R . . . .
C33 C 0.0674(3) 0.7129(5) 0.2388(2) 0.0862(12) Uani 1 1 d . . . . .
H33 H 0.022567 0.789072 0.246557 0.103 Uiso 1 1 calc R . . . .
C34 C 0.0998(2) 0.6937(5) 0.1571(2) 0.0796(10) Uani 1 1 d . . . . .
H34 H 0.079859 0.757747 0.107954 0.096 Uiso 1 1 calc R . . . .
C35 C 0.1615(3) 0.5809(7) 0.1468(2) 0.0966(15) Uani 1 1 d . . . . .
H35 H 0.183914 0.564246 0.089501 0.116 Uiso 1 1 calc R . . . .
C36 C 0.1923(2) 0.4895(5) 0.21890(19) 0.0816(12) Uani 1 1 d . . . . .
H36 H 0.235183 0.410609 0.210422 0.098 Uiso 1 1 calc R . . . .
C37 C 0.47582(16) 0.7293(3) 0.74306(18) 0.0469(6) Uani 1 1 d . . . . .
H37A H 0.515099 0.737706 0.693005 0.070 Uiso 1 1 calc GR . . . .
H37B H 0.471130 0.622113 0.760644 0.070 Uiso 1 1 calc GR . . . .
H37C H 0.502339 0.788687 0.794410 0.070 Uiso 1 1 calc GR . . . .
C38 C 0.13535(17) 0.9472(3) 0.65691(18) 0.0498(6) Uani 1 1 d . . . . .
H38A H 0.130403 0.973417 0.592759 0.075 Uiso 1 1 calc GR . . . .
H38B H 0.128789 1.039682 0.692722 0.075 Uiso 1 1 calc GR . . . .
H38C H 0.086941 0.874696 0.669041 0.075 Uiso 1 1 calc GR . . . .
O9 O 0.0324(2) 0.1373(5) 1.05653(19) 0.1153(11) Uani 1 1 d . . . . .
C39 C 0.0102(3) 0.2024(4) 1.1213(2) 0.0750(10) Uani 1 1 d . . . . .
C40 C 0.0423(4) 0.1498(6) 1.2138(3) 0.1044(15) Uani 1 1 d . . . . .
H40A H -0.008181 0.099571 1.241459 0.157 Uiso 1 1 calc GR . . . .
H40B H 0.063315 0.237676 1.250423 0.157 Uiso 1 1 calc GR . . . .
H40C H 0.092971 0.077653 1.210124 0.157 Uiso 1 1 calc GR . . . .
C41 C -0.0561(4) 0.3347(6) 1.1139(3) 0.1169(17) Uani 1 1 d . . . . .
H41A H -0.027416 0.424333 1.143511 0.175 Uiso 1 1 calc GR . . . .
H41B H -0.111502 0.307868 1.143189 0.175 Uiso 1 1 calc GR . . . .
H41C H -0.072368 0.357630 1.050255 0.175 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
O1 C10 1.222(3) . ?
O2 H2 0.85(3) . ?
O2 C3 1.424(2) . ?
O3 C6 1.367(3) . ?
O3 C18 1.419(3) . ?
O4 C7 1.367(3) . ?
O4 C19 1.423(3) . ?
N1 C1 1.487(3) . ?
N1 C9 1.431(3) . ?
N1 C10 1.372(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.535(3) . ?
C1 C12 1.511(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.522(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.504(3) . ?
C4 C5 1.397(3) . ?
C4 C9 1.395(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 C7 1.408(3) . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C10 C11 1.506(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.382(3) . ?
C12 C17 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O5 C29 1.233(3) . ?
O6 H6 0.86(3) . ?
O6 C22 1.419(2) . ?
O7 C25 1.368(3) . ?
O7 C37 1.420(3) . ?
O8 C26 1.367(3) . ?
O8 C38 1.417(3) . ?
N2 C20 1.481(3) . ?
N2 C28 1.436(3) . ?
N2 C29 1.360(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.539(3) . ?
C20 C31 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.509(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(3) . ?
C25 C26 1.407(3) . ?
C26 C27 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(3) . ?
C29 C30 1.501(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.355(4) . ?
C31 C36 1.377(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.352(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.358(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O9 C39 1.188(4) . ?
C39 C40 1.494(6) . ?
C39 C41 1.512(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C3 O2 H2 110.9 . . ?
C6 O3 C18 116.84(18) . . ?
C7 O4 C19 116.8(2) . . ?
C9 N1 C1 119.22(16) . . ?
C10 N1 C1 115.41(18) . . ?
C10 N1 C9 124.17(19) . . ?
N1 C1 H1 107.3 . . ?
N1 C1 C2 111.10(16) . . ?
N1 C1 C12 112.35(17) . . ?
C2 C1 H1 107.3 . . ?
C12 C1 H1 107.3 . . ?
C12 C1 C2 111.33(17) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.97(17) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
O2 C3 C2 112.17(17) . . ?
O2 C3 H3 108.0 . . ?
O2 C3 C4 113.78(16) . . ?
C2 C3 H3 108.0 . . ?
C4 C3 C2 106.67(16) . . ?
C4 C3 H3 108.0 . . ?
C5 C4 C3 124.06(18) . . ?
C9 C4 C3 116.52(17) . . ?
C9 C4 C5 119.27(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.49(18) . . ?
C6 C5 H5 119.8 . . ?
O3 C6 C5 124.60(18) . . ?
O3 C6 C7 115.54(19) . . ?
C5 C6 C7 119.85(18) . . ?
O4 C7 C6 115.11(19) . . ?
O4 C7 C8 124.86(19) . . ?
C8 C7 C6 120.0(2) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.83(19) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 N1 116.99(18) . . ?
C8 C9 N1 122.54(18) . . ?
C8 C9 C4 120.46(18) . . ?
O1 C10 N1 120.2(2) . . ?
O1 C10 C11 120.6(2) . . ?
N1 C10 C11 119.2(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 119.9(2) . . ?
C13 C12 C17 118.5(2) . . ?
C17 C12 C1 121.5(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 O6 H6 107.4 . . ?
C25 O7 C37 116.90(18) . . ?
C26 O8 C38 117.72(17) . . ?
C28 N2 C20 117.95(15) . . ?
C29 N2 C20 117.53(17) . . ?
C29 N2 C28 122.31(17) . . ?
N2 C20 H20 107.3 . . ?
N2 C20 C21 110.99(16) . . ?
N2 C20 C31 113.05(17) . . ?
C21 C20 H20 107.3 . . ?
C31 C20 H20 107.3 . . ?
C31 C20 C21 110.60(17) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.37(17) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
O6 C22 C21 111.61(16) . . ?
O6 C22 H22 108.2 . . ?
O6 C22 C23 113.31(17) . . ?
C21 C22 H22 108.2 . . ?
C23 C22 C21 107.30(16) . . ?
C23 C22 H22 108.2 . . ?
C24 C23 C22 124.30(18) . . ?
C28 C23 C22 116.27(17) . . ?
C28 C23 C24 119.36(18) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.60(18) . . ?
C25 C24 H24 119.7 . . ?
O7 C25 C24 124.92(19) . . ?
O7 C25 C26 115.34(18) . . ?
C24 C25 C26 119.74(18) . . ?
O8 C26 C25 115.09(17) . . ?
O8 C26 C27 125.05(18) . . ?
C27 C26 C25 119.86(18) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.51(18) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 N2 116.66(17) . . ?
C23 C28 C27 120.76(18) . . ?
C27 C28 N2 122.58(17) . . ?
O5 C29 N2 120.9(2) . . ?
O5 C29 C30 120.4(2) . . ?
N2 C29 C30 118.6(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C20 123.0(2) . . ?
C32 C31 C36 117.7(2) . . ?
C36 C31 C20 119.3(2) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.5(3) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 120.5(3) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O9 C39 C40 120.9(4) . . ?
O9 C39 C41 121.7(4) . . ?
C40 C39 C41 117.2(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
