# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CICtBuPh
_database_code_depnum_ccdc_archive 'CCDC 2150990'
loop_
_audit_author_name
_audit_author_address
'Yasutomo Segawa'
;Institute for Molecular Science
Japan
;
_audit_update_record             
;
2022-02-09 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-02-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H33 N3, C H4 O'
_chemical_formula_sum            'C44 H37 N3 O'
_chemical_formula_weight         623.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8537(6)
_cell_length_b                   11.6155(3)
_cell_length_c                   15.5263(8)
_cell_angle_alpha                89.445(4)
_cell_angle_beta                 77.255(5)
_cell_angle_gamma                70.765(4)
_cell_volume                     1632.70(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8479
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      29.7770
_cell_measurement_theta_min      2.8980
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.405
_diffrn_reflns_theta_min         2.696
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  35.00   0.50   25.14    --   12.51  37.00   0.00   66
  2  ω    -33.00  41.00   0.50   25.14    --  -11.26  32.00 -54.00  148
  3  ω    -67.00  12.00   0.50   25.14    --  -11.26 -57.00  90.00  158
  4  ω    -11.00  51.00   0.50   25.14    --   12.51 -99.00 120.00  124
  5  ω    -78.00   3.00   0.50   25.14    --  -11.26 -32.00 146.00  162
  6  ω    -83.00  18.00   0.50   25.14    --  -11.26 -77.00 -60.00  202
  7  ω      6.00  32.00   0.50   25.14    --   12.51 -99.00-180.00   52
  8  ω    -70.00 -45.00   0.50   25.14    --  -11.26-179.00 150.00   50
  9  ω    -89.00 -52.00   0.50   25.14    --  -11.26 179.00 -60.00   74
 10  ω     46.00  83.00   0.50   25.14    --   12.51 179.00 -30.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0114880000
_diffrn_orient_matrix_UB_12      -0.0551578000
_diffrn_orient_matrix_UB_13      0.0137085000
_diffrn_orient_matrix_UB_21      0.0673417000
_diffrn_orient_matrix_UB_22      -0.0183904000
_diffrn_orient_matrix_UB_23      0.0140501000
_diffrn_orient_matrix_UB_31      -0.0383542000
_diffrn_orient_matrix_UB_32      0.0286703000
_diffrn_orient_matrix_UB_33      0.0426471000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6192
_reflns_number_total             8933
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8933
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.038
_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)+(0.0866P)²+0.3727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1683
_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. Restrained distances
 H1-O1
 0.83 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C11(H11), C27(H27), C18(H18), C12(H12), C15(H15), C29(H29),
 C23(H23), C16(H16), C26(H26), C33(H33), C6(H6), C3(H3), C25(H25), C30(H30),
 C24(H24), C38(H38), C39(H39), C31(H31), C35(H35), C5(H5), C32(H32), C36(H36),
 C4(H4)
3.b Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C)
;
_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
N3 N 0.66090(15) 0.03475(12) 0.06336(9) 0.0218(3) Uani 1 1 d . . . . .
N2 N 0.41858(14) 0.12943(12) 0.10418(9) 0.0209(3) Uani 1 1 d . . . . .
N1 N -0.12226(16) 0.41735(13) 0.28370(9) 0.0270(3) Uani 1 1 d . . . . .
O1 O -0.43955(19) 0.45984(19) 0.31026(11) 0.0622(5) Uani 1 1 d D . . . .
C9 C 0.61932(17) 0.13569(14) 0.01362(10) 0.0204(3) Uani 1 1 d . . . . .
C10 C 0.46894(17) 0.19665(14) 0.03901(10) 0.0203(3) Uani 1 1 d . . . . .
C8 C 0.53750(18) 0.03602(14) 0.11683(10) 0.0211(3) Uani 1 1 d . . . . .
C28 C 0.36724(17) 0.30544(14) 0.00949(10) 0.0215(3) Uani 1 1 d . . . . .
C22 C 0.73119(17) 0.16425(14) -0.05391(11) 0.0217(3) Uani 1 1 d . . . . .
C20 C 0.13228(18) 0.34395(15) 0.26565(10) 0.0223(3) Uani 1 1 d . . . . .
C19 C 0.07565(18) 0.45313(14) 0.32598(10) 0.0226(3) Uani 1 1 d . . . . .
C21 C 0.26575(18) 0.26319(15) 0.23349(11) 0.0246(3) Uani 1 1 d . . . . .
H21 H 0.349823 0.275385 0.246789 0.029 Uiso 1 1 calc R U . . .
C11 C 0.14881(18) 0.15522(15) 0.14524(11) 0.0245(3) Uani 1 1 d . . . . .
H11 H 0.158430 0.097070 0.099709 0.029 Uiso 1 1 calc R U . . .
C27 C 0.87615(18) 0.12996(15) -0.04360(12) 0.0268(4) Uani 1 1 d . . . . .
H27 H 0.899945 0.090303 0.007579 0.032 Uiso 1 1 calc R U . . .
C1 C 0.28511(18) 0.15223(15) 0.17601(10) 0.0231(3) Uani 1 1 d . . . . .
C18 C 0.14208(18) 0.51384(15) 0.37002(10) 0.0235(3) Uani 1 1 d . . . . .
H18 H 0.246424 0.485703 0.362047 0.028 Uiso 1 1 calc R U . . .
C34 C 0.12433(18) 0.68400(15) 0.47473(10) 0.0231(3) Uani 1 1 d . . . . .
C7 C 0.48783(19) -0.02742(15) 0.19283(11) 0.0246(3) Uani 1 1 d . . . . .
C13 C -0.00064(18) 0.33274(15) 0.24332(10) 0.0231(3) Uani 1 1 d . . . . .
C14 C -0.07777(18) 0.49275(15) 0.33575(11) 0.0248(3) Uani 1 1 d . . . . .
C17 C 0.05416(18) 0.61764(14) 0.42678(10) 0.0227(3) Uani 1 1 d . . . . .
C12 C 0.01570(18) 0.23618(15) 0.17942(11) 0.0241(3) Uani 1 1 d . . . . .
H12 H -0.068519 0.230580 0.161894 0.029 Uiso 1 1 calc R U . . .
C2 C 0.33874(19) 0.03789(15) 0.22698(11) 0.0258(4) Uani 1 1 d . . . . .
C15 C -0.16695(19) 0.59372(16) 0.39227(12) 0.0303(4) Uani 1 1 d . . . . .
H15 H -0.271282 0.621154 0.400267 0.036 Uiso 1 1 calc R U . . .
C29 C 0.26464(19) 0.29255(16) -0.03511(12) 0.0280(4) Uani 1 1 d . . . . .
H29 H 0.259266 0.213819 -0.045281 0.034 Uiso 1 1 calc R U . . .
C23 C 0.69914(19) 0.22331(15) -0.12944(11) 0.0268(4) Uani 1 1 d . . . . .
H23 H 0.601408 0.247148 -0.138055 0.032 Uiso 1 1 calc R U . . .
C16 C -0.09894(19) 0.65394(16) 0.43709(12) 0.0288(4) Uani 1 1 d . . . . .
H16 H -0.159448 0.722778 0.476424 0.035 Uiso 1 1 calc R U . . .
C26 C 0.9860(2) 0.15291(17) -0.10694(13) 0.0347(4) Uani 1 1 d . . . . .
H26 H 1.084365 0.127842 -0.099362 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3700(2) 0.42150(16) 0.02650(13) 0.0316(4) Uani 1 1 d . . . . .
H33 H 0.438834 0.431810 0.057424 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5589(2) -0.13062(17) 0.23213(12) 0.0311(4) Uani 1 1 d . . . . .
H6 H 0.661139 -0.174202 0.210503 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2574(2) 0.00086(18) 0.29913(12) 0.0335(4) Uani 1 1 d . . . . .
H3 H 0.155975 0.045985 0.322235 0.040 Uiso 1 1 calc R U . . .
C25 C 0.9524(2) 0.21233(18) -0.18122(13) 0.0370(4) Uani 1 1 d . . . . .
H25 H 1.027227 0.228802 -0.224396 0.044 Uiso 1 1 calc R U . . .
C37 C 0.2620(2) 0.81114(16) 0.56433(11) 0.0273(4) Uani 1 1 d . . . . .
C30 C 0.1704(2) 0.39371(17) -0.06474(13) 0.0350(4) Uani 1 1 d . . . . .
H30 H 0.102554 0.383998 -0.096704 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3332(2) 0.88105(17) 0.61301(11) 0.0308(4) Uani 1 1 d . . . . .
C24 C 0.8093(2) 0.24746(18) -0.19211(12) 0.0347(4) Uani 1 1 d . . . . .
H24 H 0.785996 0.288522 -0.242889 0.042 Uiso 1 1 calc R U . . .
C38 C 0.3383(2) 0.69414(17) 0.52414(12) 0.0333(4) Uani 1 1 d . . . . .
H38 H 0.438537 0.655527 0.526665 0.040 Uiso 1 1 calc R U . . .
C39 C 0.2712(2) 0.63273(16) 0.48046(13) 0.0328(4) Uani 1 1 d . . . . .
H39 H 0.327036 0.553146 0.453583 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1747(2) 0.50826(17) -0.04796(13) 0.0354(4) Uani 1 1 d . . . . .
H31 H 0.110048 0.577587 -0.068473 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0485(2) 0.80050(18) 0.51543(13) 0.0357(4) Uani 1 1 d . . . . .
H35 H -0.052176 0.838963 0.513793 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4760(2) -0.16856(19) 0.30423(12) 0.0387(5) Uani 1 1 d . . . . .
H5 H 0.522062 -0.240020 0.331407 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2724(2) 0.52272(16) -0.00164(14) 0.0377(4) Uani 1 1 d . . . . .
H32 H 0.273112 0.602270 0.011221 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1165(2) 0.86178(18) 0.55837(13) 0.0380(5) Uani 1 1 d . . . . .
H36 H 0.060999 0.941693 0.584739 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3279(2) -0.10399(19) 0.33690(12) 0.0387(5) Uani 1 1 d . . . . .
H4 H 0.273610 -0.131945 0.386000 0.046 Uiso 1 1 calc R U . . .
C42 C 0.2738(2) 0.8797(2) 0.71313(12) 0.0418(5) Uani 1 1 d . . . . .
H42A H 0.165959 0.916617 0.727708 0.063 Uiso 1 1 calc R U . . .
H42B H 0.315974 0.926469 0.745195 0.063 Uiso 1 1 calc R U . . .
H42C H 0.301744 0.795168 0.730317 0.063 Uiso 1 1 calc R U . . .
C41 C 0.5020(2) 0.8224(2) 0.59167(14) 0.0420(5) Uani 1 1 d . . . . .
H41A H 0.528814 0.738944 0.611069 0.063 Uiso 1 1 calc R U . . .
H41B H 0.543933 0.870626 0.622614 0.063 Uiso 1 1 calc R U . . .
H41C H 0.541177 0.820107 0.527713 0.063 Uiso 1 1 calc R U . . .
C43 C 0.2938(3) 1.01336(19) 0.58713(14) 0.0431(5) Uani 1 1 d . . . . .
H43A H 0.321978 1.014457 0.522604 0.065 Uiso 1 1 calc R U . . .
H43B H 0.346900 1.055286 0.614405 0.065 Uiso 1 1 calc R U . . .
H43C H 0.187155 1.055154 0.607799 0.065 Uiso 1 1 calc R U . . .
C44 C -0.4682(3) 0.4876(3) 0.2288(2) 0.0798(10) Uani 1 1 d . . . . .
H44A H -0.417518 0.415587 0.187145 0.120 Uiso 1 1 calc R U . . .
H44B H -0.432664 0.554626 0.207540 0.120 Uiso 1 1 calc R U . . .
H44C H -0.574831 0.512571 0.233358 0.120 Uiso 1 1 calc R U . . .
H1 H -0.3479(15) 0.448(4) 0.303(3) 0.141(17) Uiso 1 1 d 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
N3 C9 1.394(2) . ?
N3 C8 1.308(2) . ?
N2 C10 1.378(2) . ?
N2 C8 1.360(2) . ?
N2 C1 1.474(2) . ?
N1 C13 1.304(2) . ?
N1 C14 1.427(2) . ?
O1 C44 1.369(3) . ?
O1 H1 0.849(10) . ?
C9 C10 1.382(2) . ?
C9 C22 1.466(2) . ?
C10 C28 1.472(2) . ?
C8 C7 1.463(2) . ?
C28 C29 1.391(2) . ?
C28 C33 1.387(2) . ?
C22 C27 1.396(2) . ?
C22 C23 1.397(2) . ?
C20 C19 1.457(2) . ?
C20 C21 1.329(2) . ?
C20 C13 1.472(2) . ?
C19 C18 1.380(2) . ?
C19 C14 1.401(2) . ?
C21 H21 0.9500 . ?
C21 C1 1.510(2) . ?
C11 H11 0.9500 . ?
C11 C1 1.512(2) . ?
C11 C12 1.333(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.387(3) . ?
C1 C2 1.540(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.406(2) . ?
C34 C17 1.489(2) . ?
C34 C39 1.394(2) . ?
C34 C35 1.390(2) . ?
C7 C2 1.395(2) . ?
C7 C6 1.386(2) . ?
C13 C12 1.449(2) . ?
C14 C15 1.385(2) . ?
C17 C16 1.398(2) . ?
C12 H12 0.9500 . ?
C2 C3 1.380(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C16 H16 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.385(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.380(3) . ?
C37 C40 1.531(2) . ?
C37 C38 1.392(2) . ?
C37 C36 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(3) . ?
C40 C42 1.537(3) . ?
C40 C41 1.535(3) . ?
C40 C43 1.529(3) . ?
C24 H24 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.388(2) . ?
C39 H39 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.373(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(3) . ?
C32 H32 0.9500 . ?
C36 H36 0.9500 . ?
C4 H4 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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 N3 C9 104.48(13) . . ?
C10 N2 C1 135.48(13) . . ?
C8 N2 C10 107.66(13) . . ?
C8 N2 C1 114.06(13) . . ?
C13 N1 C14 105.54(14) . . ?
C44 O1 H1 104(3) . . ?
N3 C9 C22 119.96(14) . . ?
C10 C9 N3 110.70(14) . . ?
C10 C9 C22 129.34(15) . . ?
N2 C10 C9 104.50(14) . . ?
N2 C10 C28 121.49(14) . . ?
C9 C10 C28 133.99(15) . . ?
N3 C8 N2 112.62(14) . . ?
N3 C8 C7 139.02(15) . . ?
N2 C8 C7 108.11(14) . . ?
C29 C28 C10 119.79(14) . . ?
C33 C28 C10 121.19(15) . . ?
C33 C28 C29 119.02(15) . . ?
C27 C22 C9 119.21(15) . . ?
C27 C22 C23 118.25(15) . . ?
C23 C22 C9 122.53(14) . . ?
C19 C20 C13 103.91(13) . . ?
C21 C20 C19 134.25(15) . . ?
C21 C20 C13 121.83(14) . . ?
C18 C19 C20 133.31(15) . . ?
C18 C19 C14 121.69(15) . . ?
C14 C19 C20 105.00(13) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C1 120.66(14) . . ?
C1 C21 H21 119.7 . . ?
C1 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C12 C11 C1 122.63(14) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.01(17) . . ?
C26 C27 H27 119.5 . . ?
N2 C1 C21 108.95(13) . . ?
N2 C1 C11 114.32(13) . . ?
N2 C1 C2 98.75(12) . . ?
C21 C1 C11 114.54(14) . . ?
C21 C1 C2 108.29(13) . . ?
C11 C1 C2 110.73(13) . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.49(15) . . ?
C17 C18 H18 120.3 . . ?
C39 C34 C17 121.58(15) . . ?
C35 C34 C17 122.22(15) . . ?
C35 C34 C39 116.20(15) . . ?
C2 C7 C8 106.66(15) . . ?
C6 C7 C8 132.98(16) . . ?
C6 C7 C2 120.36(16) . . ?
N1 C13 C20 113.27(14) . . ?
N1 C13 C12 127.65(15) . . ?
C12 C13 C20 119.04(14) . . ?
C19 C14 N1 112.25(14) . . ?
C15 C14 N1 127.83(15) . . ?
C15 C14 C19 119.91(15) . . ?
C18 C17 C34 120.07(15) . . ?
C16 C17 C18 117.85(14) . . ?
C16 C17 C34 122.07(14) . . ?
C11 C12 C13 120.04(15) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C7 C2 C1 111.45(14) . . ?
C3 C2 C1 127.14(16) . . ?
C3 C2 C7 121.38(17) . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.00(16) . . ?
C16 C15 H15 121.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.40(16) . . ?
C30 C29 H29 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.44(16) . . ?
C24 C23 H23 119.8 . . ?
C17 C16 H16 118.5 . . ?
C15 C16 C17 123.03(15) . . ?
C15 C16 H16 118.5 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.11(17) . . ?
C25 C26 H26 119.9 . . ?
C28 C33 H33 120.0 . . ?
C28 C33 C32 120.06(17) . . ?
C32 C33 H33 120.0 . . ?
C7 C6 H6 121.0 . . ?
C7 C6 C5 118.08(18) . . ?
C5 C6 H6 121.0 . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.08(18) . . ?
C4 C3 H3 121.0 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.56(17) . . ?
C24 C25 H25 120.2 . . ?
C38 C37 C40 122.56(16) . . ?
C36 C37 C40 121.15(16) . . ?
C36 C37 C38 116.29(16) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.05(17) . . ?
C31 C30 H30 120.0 . . ?
C37 C40 C42 108.52(14) . . ?
C37 C40 C41 111.70(15) . . ?
C41 C40 C42 108.56(17) . . ?
C43 C40 C37 110.10(15) . . ?
C43 C40 C42 109.22(16) . . ?
C43 C40 C41 108.68(16) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.62(18) . . ?
C25 C24 H24 119.7 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.40(17) . . ?
C39 C38 H38 119.3 . . ?
C34 C39 H39 118.9 . . ?
C38 C39 C34 122.15(16) . . ?
C38 C39 H39 118.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.16(17) . . ?
C32 C31 H31 119.9 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.39(17) . . ?
C36 C35 H35 119.3 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.08(18) . . ?
C4 C5 H5 119.5 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.27(17) . . ?
C31 C32 H32 119.9 . . ?
C37 C36 C35 122.58(17) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.99(18) . . ?
C5 C4 H4 119.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 H44A 109.5 . . ?
O1 C44 H44B 109.5 . . ?
O1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C9 C10 N2 -1.22(16) . . . . ?
N3 C9 C10 C28 -179.32(15) . . . . ?
N3 C9 C22 C27 -28.2(2) . . . . ?
N3 C9 C22 C23 150.91(15) . . . . ?
N3 C8 C7 C2 169.44(18) . . . . ?
N3 C8 C7 C6 -10.0(3) . . . . ?
N2 C10 C28 C29 -67.0(2) . . . . ?
N2 C10 C28 C33 111.97(18) . . . . ?
N2 C8 C7 C2 -4.03(17) . . . . ?
N2 C8 C7 C6 176.51(17) . . . . ?
N2 C1 C2 C7 7.17(16) . . . . ?
N2 C1 C2 C3 -174.52(15) . . . . ?
N1 C13 C12 C11 -178.87(17) . . . . ?
N1 C14 C15 C16 179.80(16) . . . . ?
C9 N3 C8 N2 1.07(17) . . . . ?
C9 N3 C8 C7 -172.20(18) . . . . ?
C9 C10 C28 C29 110.8(2) . . . . ?
C9 C10 C28 C33 -70.2(2) . . . . ?
C9 C22 C27 C26 178.59(15) . . . . ?
C9 C22 C23 C24 -179.40(15) . . . . ?
C10 N2 C8 N3 -1.89(17) . . . . ?
C10 N2 C8 C7 173.47(12) . . . . ?
C10 N2 C1 C21 -55.2(2) . . . . ?
C10 N2 C1 C11 74.3(2) . . . . ?
C10 N2 C1 C2 -168.11(16) . . . . ?
C10 C9 C22 C27 151.06(16) . . . . ?
C10 C9 C22 C23 -29.9(2) . . . . ?
C10 C28 C29 C30 -178.73(16) . . . . ?
C10 C28 C33 C32 -179.64(17) . . . . ?
C8 N3 C9 C10 0.14(17) . . . . ?
C8 N3 C9 C22 179.50(13) . . . . ?
C8 N2 C10 C9 1.81(16) . . . . ?
C8 N2 C10 C28 -179.79(13) . . . . ?
C8 N2 C1 C21 102.83(15) . . . . ?
C8 N2 C1 C11 -127.60(15) . . . . ?
C8 N2 C1 C2 -10.04(16) . . . . ?
C8 C7 C2 C1 -2.40(17) . . . . ?
C8 C7 C2 C3 179.18(14) . . . . ?
C8 C7 C6 C5 -178.58(16) . . . . ?
C28 C29 C30 C31 -1.9(3) . . . . ?
C28 C33 C32 C31 -1.4(3) . . . . ?
C22 C9 C10 N2 179.49(14) . . . . ?
C22 C9 C10 C28 1.4(3) . . . . ?
C22 C27 C26 C25 1.0(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C20 C19 C18 C17 -178.29(17) . . . . ?
C20 C19 C14 N1 -1.45(19) . . . . ?
C20 C19 C14 C15 177.67(16) . . . . ?
C20 C21 C1 N2 140.66(16) . . . . ?
C20 C21 C1 C11 11.2(2) . . . . ?
C20 C21 C1 C2 -112.90(18) . . . . ?
C20 C13 C12 C11 3.5(2) . . . . ?
C19 C20 C21 C1 175.30(17) . . . . ?
C19 C20 C13 N1 -1.52(18) . . . . ?
C19 C20 C13 C12 176.44(14) . . . . ?
C19 C18 C17 C34 179.98(15) . . . . ?
C19 C18 C17 C16 0.9(2) . . . . ?
C19 C14 C15 C16 0.8(3) . . . . ?
C21 C20 C19 C18 1.9(3) . . . . ?
C21 C20 C19 C14 -177.02(19) . . . . ?
C21 C20 C13 N1 177.39(16) . . . . ?
C21 C20 C13 C12 -4.6(2) . . . . ?
C21 C1 C2 C7 -106.22(15) . . . . ?
C21 C1 C2 C3 72.1(2) . . . . ?
C11 C1 C2 C7 127.42(14) . . . . ?
C11 C1 C2 C3 -54.3(2) . . . . ?
C27 C22 C23 C24 -0.3(2) . . . . ?
C27 C26 C25 C24 -0.6(3) . . . . ?
C1 N2 C10 C9 160.84(16) . . . . ?
C1 N2 C10 C28 -20.8(2) . . . . ?
C1 N2 C8 N3 -165.94(13) . . . . ?
C1 N2 C8 C7 9.42(17) . . . . ?
C1 C11 C12 C13 5.4(2) . . . . ?
C1 C2 C3 C4 -178.45(16) . . . . ?
C18 C19 C14 N1 179.48(15) . . . . ?
C18 C19 C14 C15 -1.4(3) . . . . ?
C18 C17 C16 C15 -1.5(3) . . . . ?
C34 C17 C16 C15 179.45(16) . . . . ?
C34 C35 C36 C37 -0.7(3) . . . . ?
C7 C2 C3 C4 -0.3(2) . . . . ?
C7 C6 C5 C4 -1.3(3) . . . . ?
C13 N1 C14 C19 0.53(19) . . . . ?
C13 N1 C14 C15 -178.50(18) . . . . ?
C13 C20 C19 C18 -179.40(18) . . . . ?
C13 C20 C19 C14 1.68(17) . . . . ?
C13 C20 C21 C1 -3.2(2) . . . . ?
C14 N1 C13 C20 0.66(19) . . . . ?
C14 N1 C13 C12 -177.10(16) . . . . ?
C14 C19 C18 C17 0.5(2) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C17 C34 C39 C38 179.29(16) . . . . ?
C17 C34 C35 C36 -178.78(17) . . . . ?
C12 C11 C1 N2 -139.29(16) . . . . ?
C12 C11 C1 C21 -12.5(2) . . . . ?
C12 C11 C1 C2 110.25(18) . . . . ?
C2 C7 C6 C5 2.0(2) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C29 C28 C33 C32 -0.6(3) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C23 C22 C27 C26 -0.5(2) . . . . ?
C26 C25 C24 C23 -0.3(3) . . . . ?
C33 C28 C29 C30 2.2(3) . . . . ?
C6 C7 C2 C1 177.14(14) . . . . ?
C6 C7 C2 C3 -1.3(2) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C37 C38 C39 C34 -0.3(3) . . . . ?
C30 C31 C32 C33 1.7(3) . . . . ?
C40 C37 C38 C39 179.95(17) . . . . ?
C40 C37 C36 C35 -179.44(18) . . . . ?
C38 C37 C40 C42 -105.1(2) . . . . ?
C38 C37 C40 C41 14.5(2) . . . . ?
C38 C37 C40 C43 135.36(19) . . . . ?
C38 C37 C36 C35 0.3(3) . . . . ?
C39 C34 C17 C18 -14.0(2) . . . . ?
C39 C34 C17 C16 165.04(17) . . . . ?
C39 C34 C35 C36 0.6(3) . . . . ?
C35 C34 C17 C18 165.37(17) . . . . ?
C35 C34 C17 C16 -15.6(3) . . . . ?
C35 C34 C39 C38 -0.1(3) . . . . ?
C36 C37 C40 C42 74.6(2) . . . . ?
C36 C37 C40 C41 -165.74(18) . . . . ?
C36 C37 C40 C43 -44.9(2) . . . . ?
C36 C37 C38 C39 0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.345
_oxdiff_exptl_absorpt_empirical_full_min 0.734
