# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_fda_100_2_autored
_database_code_depnum_ccdc_archive 'CCDC 2212812'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
2,4,11,13-tetra-tert-butyl-10H-quinoxalino[3,2,1-kl]phenoxazin-10-one
_chemical_name_common            
2,4,11,13-tetra-tert-butyl-10H-quinoxalino[3,2,1-kl]phenoxazin-10-one
_chemical_formula_moiety         'C34 H42 N2 O2'
_chemical_formula_sum            'C34 H42 N2 O2'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         510.69
_exptl_crystal_recrystallization_method 'from aceton'
_chemical_melting_point          503-507
_exptl_crystal_description       block
_exptl_crystal_colour            violet
_diffrn_ambient_temperature      100.01(10)
_chemical_oxdiff_formula         'C34 H42 N2 O2'
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      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                   9.8617(2)
_cell_length_b                   11.5168(3)
_cell_length_c                   15.4591(4)
_cell_angle_alpha                109.621(2)
_cell_angle_beta                 98.038(2)
_cell_angle_gamma                93.739(2)
_cell_volume                     1625.69(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17516
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9100
_cell_measurement_theta_min      4.0770
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 -9 0.2260
-5 0 -4 0.2062
-1 3 -10 0.2200
-6 -2 1 0.2028
-3 -4 9 0.2281
1 2 -10 0.2397
-2 -3 -6 0.2104
-5 2 6 0.2161
1 -5 -5 0.2146
-6 0 0 0.2019
0 -6 -2 0.2089
-5 5 1 0.2022
0 -7 1 0.2058
-5 5 -2 0.1881
6 2 1 0.1520
0 -7 4 0.2229
-3 5 -7 0.2040
2 -6 7 0.2700
-2 -6 8 0.2289
-3 4 -8 0.2075
1 4 -10 0.2460
-4 -2 9 0.2209
0 -3 -7 0.2203
-5 4 4 0.2118
-2 7 -1 0.2793
0 -7 1 0.2115
6 1 2 0.1520
2 -1 8 0.2032
-1 1 9 0.2490
3 0 -9 0.2699
4 4 2 0.1789
6 -1 1 0.1304
0 -4 10 0.2422

_exptl_crystal_size_max          0.513
_exptl_crystal_size_mid          0.492
_exptl_crystal_size_min          0.341
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.1715 4.9857 -8.8346 0.7632 -0.5837 0.2770
-5.3057 0.2533 -3.9730 0.2351 -0.1773 0.9557
-0.6400 3.1807 -9.7152 0.8910 -0.3138 0.3282
-5.8273 -2.2692 0.6991 -0.2029 0.0739 0.9764
-2.7667 -4.1279 9.0406 -0.9085 0.3214 0.2671
1.3177 1.5652 -9.9346 0.9918 -0.0247 0.1256
-2.4541 -2.9044 -5.7102 0.5328 0.3689 0.7616
-4.9846 1.9050 5.9064 -0.7506 -0.5159 0.4129
0.5204 -4.9237 -4.8403 0.5615 0.7345 0.3812
-6.3293 0.1758 0.1896 -0.2023 -0.2608 0.9439
0.3814 -6.3289 -2.1099 0.3093 0.8784 0.3645
-4.9546 4.8589 0.8652 -0.2967 -0.8374 0.4591
-0.3311 -7.1100 0.7164 0.0223 0.9172 0.3978
-4.9026 5.1252 -1.9510 -0.0222 -0.8329 0.5530
5.6721 1.5215 1.4096 0.0019 -0.0092 -1.0000
-0.4938 -7.3992 3.6955 -0.2710 0.9095 0.3153
-3.4878 4.9466 -6.5911 0.4770 -0.6946 0.5385
1.8972 -6.2240 7.0478 -0.5490 0.7982 -0.2480
-2.1912 -5.7795 7.8766 -0.7539 0.5765 0.3151
-3.1509 3.5567 -7.8195 0.6274 -0.4821 0.6116
0.7560 3.7245 -9.8742 0.9387 -0.3316 0.0940
-3.9670 -2.1641 8.6438 -0.9321 0.0227 0.3615
0.2833 -3.1047 -7.0971 0.7504 0.5156 0.4136
-4.9193 3.7678 3.6912 -0.5578 -0.7298 0.3953
-2.0550 7.1308 -1.3841 -0.0252 -0.9996 -0.0091
0.2154 -7.2128 0.8665 0.0247 0.9491 0.3141
5.6936 1.3873 1.5033 -0.0048 0.0081 -1.0000
2.4691 -0.8892 8.3307 -0.7355 0.0976 -0.6705
-0.8796 0.9079 8.9646 -0.9194 -0.2726 -0.2834
3.4760 -0.2855 -8.5710 0.9461 0.2816 -0.1601
4.3415 3.8072 1.6126 -0.0890 -0.3632 -0.9275
6.1855 -0.8061 1.1611 0.0744 0.3207 -0.9443
0.0669 -4.1525 9.6525 -0.8872 0.4217 -0.1871

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.083
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00    1.00    --  -40.82  57.00 -30.00  101
  2  ω    -82.00  39.00   1.00    1.00    --  -40.82  19.00 150.00  121
  3  ω    -65.00  33.00   1.00    1.00    --  -40.82  38.00-150.00   98
  4  ω      4.00  30.00   1.00    1.00    --   40.82  89.00 116.54   26
  5  ω      7.00  42.00   1.00    1.00    --   40.82  81.00  24.74   35
  6  ω      5.00  31.00   1.00    1.00    --   40.82  86.00  67.54   26
  7  ω      6.00  82.00   1.00    1.00    --   40.82 -99.00-120.00   76
  8  ω      6.00  32.00   1.00    1.00    --   40.82  85.00  93.11   26
  9  ω     36.00 109.00   1.00    1.20    --  112.00-111.00   0.00   73
 10  ω     61.00 146.00   1.00    1.20    --  112.00 178.00  90.00   85
 11  ω     36.00 140.00   1.00    1.20    --  112.00 -30.00 120.00  104
 12  ω     36.00 109.00   1.00    1.20    --  112.00-111.00-120.00   73
 13  ω     40.00 141.00   1.00    1.20    --  112.00 -61.00 120.00  101
 14  ω     25.00 178.00   1.00    1.20    --  112.00  -3.00-173.80  153
 15  ω     39.00 139.00   1.00    1.20    --  112.00 -49.00  24.68  100
 16  ω    104.00 178.00   1.00    1.20    --  112.00 111.00 -90.00   74
 17  ω     36.00 145.00   1.00    1.20    --  112.00 -77.00 -90.00  109
 18  ω     36.00 109.00   1.00    1.20    --  112.00-111.00  60.00   73
 19  ω     30.00 106.00   1.00    1.20    --  112.00 -95.00-120.00   76
 20  ω     30.00 165.00   1.00    1.20    --  112.00 -15.00  30.00  135
 21  ω     84.00 178.00   1.00    1.20    --  112.00  30.00  30.00   94
 22  ω     36.00 109.00   1.00    1.20    --  112.00-111.00 -30.00   73
 23  ω     40.00 141.00   1.00    1.20    --  112.00 -61.00   0.00  101
 24  ω     36.00 140.00   1.00    1.20    --  112.00 -30.00   0.00  104
 25  ω     36.00 109.00   1.00    1.20    --  112.00-111.00  30.00   73
 26  ω     36.00 109.00   1.00    1.20    --  112.00-111.00 -60.00   73
 27  ω     36.00 109.00   1.00    1.20    --  112.00-111.00 150.00   73
 28  ω     36.00 145.00   1.00    1.20    --  112.00 -77.00 150.00  109
 29  ω     36.00 109.00   1.00    1.20    --  112.00-111.00 120.00   73
 30  ω     84.00 178.00   1.00    1.20    --  112.00  30.00 -30.00   94
 31  ω     30.00 165.00   1.00    1.20    --  112.00 -15.00 -90.00  135
 32  ω     36.00 109.00   1.00    1.20    --  112.00-111.00-150.00   73
 33  ω     86.00 178.00   1.00    1.20    --  112.00  45.00 -90.00   92
 34  ω     39.00 138.00   1.00    1.20    --  112.00 -45.00 150.00   99
 35  ω     30.00 165.00   1.00    1.20    --  112.00 -15.00 120.00  135
 36  ω     36.00 109.00   1.00    1.20    --  112.00-111.00  90.00   73
 37  ω    103.00 178.00   1.00    1.20    --  112.00  77.00  60.00   75
 38  ω     57.00  96.00   1.00    1.20    --  112.00 -54.00-114.44   39
 39  ω     89.00 116.00   1.00    1.20    --  112.00 -45.00-120.00   27
 40  ω     82.00 116.00   1.00    1.20    --  112.00 -45.00 -30.00   34
 41  ω    104.00 129.00   1.00    1.20    --  112.00 -77.00-150.00   25
 42  ω    101.00 128.00   1.00    1.20    --  112.00 -80.00  15.20   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0286154000
_diffrn_orient_matrix_UB_12      -0.0143737000
_diffrn_orient_matrix_UB_13      -0.0982990000
_diffrn_orient_matrix_UB_21      0.0371428000
_diffrn_orient_matrix_UB_22      -0.1320819000
_diffrn_orient_matrix_UB_23      -0.0133925000
_diffrn_orient_matrix_UB_31      -0.1518456000
_diffrn_orient_matrix_UB_32      -0.0530227000
_diffrn_orient_matrix_UB_33      -0.0411403000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6273
_reflns_number_total             6785
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.054
_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)+(0.0612P)²+1.0707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C9(H9), C5(H5), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C34(H34A,H34B,
 H34C), C26(H26A,H26B,H26C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C30(H30A,
 H30B,H30C), C28(H28A,H28B,H28C), C21(H21A,H21B,H21C), C33(H33A,H33B,H33C),
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.69931(12) 0.56634(10) 0.43383(8) 0.0293(2) Uani 1 1 d . . . . .
O2 O 0.75873(13) 0.35619(11) -0.05279(8) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.73579(14) 0.57001(12) 0.26449(9) 0.0257(3) Uani 1 1 d . . . . .
N2 N 0.67837(14) 0.35291(12) 0.10651(10) 0.0294(3) Uani 1 1 d . . . . .
C17 C 1.05405(16) 0.77022(13) 0.41300(10) 0.0235(3) Uani 1 1 d . . . . .
C16 C 1.03003(16) 0.76532(13) 0.49917(10) 0.0246(3) Uani 1 1 d . . . . .
H16 H 1.096510 0.809655 0.553061 0.029 Uiso 1 1 calc R U . . .
C7 C 0.72259(16) 0.57969(14) 0.17509(10) 0.0249(3) Uani 1 1 d . . . . .
C13 C 0.83734(16) 0.64204(13) 0.34292(10) 0.0249(3) Uani 1 1 d . . . . .
C18 C 0.95581(16) 0.70700(13) 0.33446(10) 0.0238(3) Uani 1 1 d . . . . .
H18 H 0.969452 0.708097 0.275097 0.029 Uiso 1 1 calc R U . . .
C15 C 0.91385(16) 0.69892(14) 0.51018(10) 0.0249(3) Uani 1 1 d . . . . .
C9 C 0.73235(16) 0.67663(14) 0.06084(11) 0.0262(3) Uani 1 1 d . . . . .
H9 H 0.732611 0.751841 0.048165 0.031 Uiso 1 1 calc R U . . .
C19 C 1.18673(16) 0.84409(14) 0.40852(10) 0.0253(3) Uani 1 1 d . . . . .
C10 C 0.75175(16) 0.57460(14) -0.01017(10) 0.0262(3) Uani 1 1 d . . . . .
C12 C 0.71580(16) 0.45947(14) 0.09965(11) 0.0263(3) Uani 1 1 d . . . . .
C31 C 0.89120(17) 0.69476(15) 0.60568(11) 0.0278(3) Uani 1 1 d . . . . .
C11 C 0.74446(16) 0.45617(14) 0.00550(11) 0.0271(3) Uani 1 1 d . . . . .
C14 C 0.81807(16) 0.63691(14) 0.42918(11) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.71114(16) 0.68505(14) 0.15430(10) 0.0251(3) Uani 1 1 d . . . . .
C6 C 0.66356(17) 0.45699(15) 0.35753(12) 0.0293(3) Uani 1 1 d . . . . .
C23 C 0.66978(16) 0.80977(14) 0.21394(11) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.68197(16) 0.45910(14) 0.27080(11) 0.0273(3) Uani 1 1 d . . . . .
C2 C 0.64874(17) 0.35193(15) 0.19155(12) 0.0295(3) Uani 1 1 d . . . . .
C27 C 0.78146(17) 0.57943(15) -0.10365(10) 0.0292(3) Uani 1 1 d . . . . .
C25 C 0.61291(18) 0.80529(15) 0.30075(11) 0.0295(3) Uani 1 1 d . . . . .
H25A H 0.541133 0.734473 0.282560 0.044 Uiso 1 1 calc R U . . .
H25B H 0.573565 0.882333 0.328958 0.044 Uiso 1 1 calc R U . . .
H25C H 0.687855 0.796219 0.345963 0.044 Uiso 1 1 calc R U . . .
C22 C 1.19555(18) 0.84033(16) 0.30929(11) 0.0303(3) Uani 1 1 d . . . . .
H22A H 1.193555 0.754049 0.268294 0.046 Uiso 1 1 calc R U . . .
H22B H 1.281710 0.888321 0.309913 0.046 Uiso 1 1 calc R U . . .
H22C H 1.117017 0.876217 0.286294 0.046 Uiso 1 1 calc R U . . .
C24 C 0.79066(18) 0.91468(14) 0.24425(12) 0.0308(3) Uani 1 1 d . . . . .
H24A H 0.863544 0.898581 0.287298 0.046 Uiso 1 1 calc R U . . .
H24B H 0.757991 0.994197 0.275469 0.046 Uiso 1 1 calc R U . . .
H24C H 0.827284 0.917973 0.189256 0.046 Uiso 1 1 calc R U . . .
C34 C 0.8830(2) 0.56001(16) 0.60403(12) 0.0341(4) Uani 1 1 d . . . . .
H34A H 0.804573 0.509840 0.557194 0.051 Uiso 1 1 calc R U . . .
H34B H 0.870759 0.558650 0.665530 0.051 Uiso 1 1 calc R U . . .
H34C H 0.968433 0.525790 0.588330 0.051 Uiso 1 1 calc R U . . .
C26 C 0.55100(18) 0.84337(16) 0.15366(12) 0.0323(3) Uani 1 1 d . . . . .
H26A H 0.584705 0.857535 0.100900 0.048 Uiso 1 1 calc R U . . .
H26B H 0.517261 0.918911 0.191512 0.048 Uiso 1 1 calc R U . . .
H26C H 0.475674 0.774963 0.130316 0.048 Uiso 1 1 calc R U . . .
C5 C 0.60538(18) 0.35084(16) 0.36687(13) 0.0337(4) Uani 1 1 d . . . . .
H5 H 0.591118 0.349911 0.426159 0.040 Uiso 1 1 calc R U . . .
C20 C 1.1909(2) 0.98009(15) 0.47060(12) 0.0357(4) Uani 1 1 d . . . . .
H20A H 1.112280 1.015401 0.447050 0.053 Uiso 1 1 calc R U . . .
H20B H 1.277007 1.027027 0.469904 0.053 Uiso 1 1 calc R U . . .
H20C H 1.186003 0.984834 0.534567 0.053 Uiso 1 1 calc R U . . .
C32 C 0.75705(19) 0.74935(17) 0.62952(12) 0.0352(4) Uani 1 1 d . . . . .
H32A H 0.765574 0.836748 0.634593 0.053 Uiso 1 1 calc R U . . .
H32B H 0.740533 0.743155 0.688963 0.053 Uiso 1 1 calc R U . . .
H32C H 0.679652 0.702906 0.580183 0.053 Uiso 1 1 calc R U . . .
C30 C 0.66929(19) 0.49283(17) -0.18289(12) 0.0361(4) Uani 1 1 d . . . . .
H30A H 0.673141 0.406971 -0.185395 0.054 Uiso 1 1 calc R U . . .
H30B H 0.685092 0.499216 -0.242413 0.054 Uiso 1 1 calc R U . . .
H30C H 0.578323 0.517260 -0.171250 0.054 Uiso 1 1 calc R U . . .
C3 C 0.58966(18) 0.24305(16) 0.20069(13) 0.0354(4) Uani 1 1 d . . . . .
H3 H 0.565182 0.169315 0.147621 0.042 Uiso 1 1 calc R U . . .
C28 C 0.92454(18) 0.53927(18) -0.11766(12) 0.0362(4) Uani 1 1 d . . . . .
H28A H 0.994950 0.597606 -0.068454 0.054 Uiso 1 1 calc R U . . .
H28B H 0.942126 0.538846 -0.178606 0.054 Uiso 1 1 calc R U . . .
H28C H 0.927911 0.455722 -0.114882 0.054 Uiso 1 1 calc R U . . .
C4 C 0.56745(18) 0.24370(16) 0.28671(14) 0.0370(4) Uani 1 1 d . . . . .
H4 H 0.525659 0.170351 0.292143 0.044 Uiso 1 1 calc R U . . .
C21 C 1.31260(18) 0.79013(18) 0.44350(13) 0.0373(4) Uani 1 1 d . . . . .
H21A H 1.311922 0.796746 0.508317 0.056 Uiso 1 1 calc R U . . .
H21B H 1.397214 0.836571 0.439894 0.056 Uiso 1 1 calc R U . . .
H21C H 1.308984 0.702638 0.404629 0.056 Uiso 1 1 calc R U . . .
C33 C 1.0096(2) 0.77080(18) 0.68372(11) 0.0368(4) Uani 1 1 d . . . . .
H33A H 1.096368 0.737585 0.670394 0.055 Uiso 1 1 calc R U . . .
H33B H 0.991738 0.765772 0.743232 0.055 Uiso 1 1 calc R U . . .
H33C H 1.016337 0.857679 0.687446 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7799(2) 0.71055(17) -0.10704(12) 0.0361(4) Uani 1 1 d . . . . .
H29A H 0.688618 0.737197 -0.099490 0.054 Uiso 1 1 calc R U . . .
H29B H 0.800620 0.710719 -0.167187 0.054 Uiso 1 1 calc R U . . .
H29C H 0.849642 0.767758 -0.056601 0.054 Uiso 1 1 calc R U . . .


_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 C14 1.4058(18) . ?
O1 C6 1.389(2) . ?
O2 C11 1.2317(19) . ?
N1 C7 1.4123(19) . ?
N1 C13 1.4274(19) . ?
N1 C1 1.3902(19) . ?
N2 C12 1.301(2) . ?
N2 C2 1.390(2) . ?
C17 C16 1.404(2) . ?
C17 C18 1.389(2) . ?
C17 C19 1.536(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.398(2) . ?
C7 C12 1.471(2) . ?
C7 C8 1.363(2) . ?
C13 C18 1.392(2) . ?
C13 C14 1.393(2) . ?
C18 H18 0.9500 . ?
C15 C31 1.540(2) . ?
C15 C14 1.397(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.358(2) . ?
C9 C8 1.461(2) . ?
C19 C22 1.535(2) . ?
C19 C20 1.532(2) . ?
C19 C21 1.536(2) . ?
C10 C11 1.462(2) . ?
C10 C27 1.532(2) . ?
C12 C11 1.510(2) . ?
C31 C34 1.540(2) . ?
C31 C32 1.540(2) . ?
C31 C33 1.532(2) . ?
C8 C23 1.540(2) . ?
C6 C1 1.386(2) . ?
C6 C5 1.376(2) . ?
C23 C25 1.540(2) . ?
C23 C24 1.541(2) . ?
C23 C26 1.545(2) . ?
C1 C2 1.397(2) . ?
C2 C3 1.407(2) . ?
C27 C30 1.541(2) . ?
C27 C28 1.535(2) . ?
C27 C29 1.530(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.408(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.375(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C4 H4 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C6 O1 C14 112.77(12) . . ?
C7 N1 C13 125.08(12) . . ?
C1 N1 C7 117.69(13) . . ?
C1 N1 C13 113.51(12) . . ?
C12 N2 C2 118.10(14) . . ?
C16 C17 C19 119.44(13) . . ?
C18 C17 C16 118.12(13) . . ?
C18 C17 C19 122.45(13) . . ?
C17 C16 H16 118.1 . . ?
C15 C16 C17 123.73(14) . . ?
C15 C16 H16 118.1 . . ?
N1 C7 C12 113.30(13) . . ?
C8 C7 N1 126.78(14) . . ?
C8 C7 C12 119.86(14) . . ?
C18 C13 N1 122.67(13) . . ?
C18 C13 C14 120.57(14) . . ?
C14 C13 N1 116.58(13) . . ?
C17 C18 C13 119.84(13) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C16 C15 C31 122.39(14) . . ?
C14 C15 C16 116.00(13) . . ?
C14 C15 C31 121.61(13) . . ?
C10 C9 H9 116.0 . . ?
C10 C9 C8 128.03(14) . . ?
C8 C9 H9 116.0 . . ?
C22 C19 C17 112.46(12) . . ?
C22 C19 C21 108.30(13) . . ?
C20 C19 C17 109.12(13) . . ?
C20 C19 C22 108.02(13) . . ?
C20 C19 C21 109.43(14) . . ?
C21 C19 C17 109.47(12) . . ?
C9 C10 C11 117.27(14) . . ?
C9 C10 C27 122.99(14) . . ?
C11 C10 C27 119.74(13) . . ?
N2 C12 C7 124.04(14) . . ?
N2 C12 C11 116.22(14) . . ?
C7 C12 C11 119.62(13) . . ?
C15 C31 C34 110.15(13) . . ?
C15 C31 C32 109.55(13) . . ?
C32 C31 C34 110.02(13) . . ?
C33 C31 C15 111.81(13) . . ?
C33 C31 C34 107.45(14) . . ?
C33 C31 C32 107.81(14) . . ?
O2 C11 C10 124.35(15) . . ?
O2 C11 C12 119.18(14) . . ?
C10 C11 C12 116.46(13) . . ?
C13 C14 O1 118.60(13) . . ?
C13 C14 C15 121.72(14) . . ?
C15 C14 O1 119.68(13) . . ?
C7 C8 C9 115.93(14) . . ?
C7 C8 C23 128.65(14) . . ?
C9 C8 C23 115.30(13) . . ?
C1 C6 O1 118.17(13) . . ?
C5 C6 O1 121.03(15) . . ?
C5 C6 C1 120.73(15) . . ?
C8 C23 C24 111.62(13) . . ?
C8 C23 C26 107.67(12) . . ?
C25 C23 C8 113.89(12) . . ?
C25 C23 C24 109.11(13) . . ?
C25 C23 C26 105.79(13) . . ?
C24 C23 C26 108.46(13) . . ?
N1 C1 C2 120.63(14) . . ?
C6 C1 N1 118.53(14) . . ?
C6 C1 C2 120.83(14) . . ?
N2 C2 C1 120.13(14) . . ?
N2 C2 C3 121.21(15) . . ?
C1 C2 C3 118.62(16) . . ?
C10 C27 C30 109.27(13) . . ?
C10 C27 C28 109.33(13) . . ?
C28 C27 C30 110.55(14) . . ?
C29 C27 C10 111.51(13) . . ?
C29 C27 C30 107.89(14) . . ?
C29 C27 C28 108.27(14) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C4 118.60(16) . . ?
C4 C5 H5 120.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.78(16) . . ?
C4 C3 H3 120.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.34(15) . . ?
C3 C4 H4 119.3 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
O1 C6 C1 N1 0.3(2) . . . . ?
O1 C6 C1 C2 179.60(15) . . . . ?
O1 C6 C5 C4 178.14(15) . . . . ?
N1 C7 C12 N2 22.4(2) . . . . ?
N1 C7 C12 C11 -161.71(13) . . . . ?
N1 C7 C8 C9 165.65(14) . . . . ?
N1 C7 C8 C23 -18.6(3) . . . . ?
N1 C13 C18 C17 -176.72(14) . . . . ?
N1 C13 C14 O1 -2.4(2) . . . . ?
N1 C13 C14 C15 177.05(14) . . . . ?
N1 C1 C2 N2 4.6(2) . . . . ?
N1 C1 C2 C3 -177.60(15) . . . . ?
N2 C12 C11 O2 -14.4(2) . . . . ?
N2 C12 C11 C10 164.86(14) . . . . ?
N2 C2 C3 C4 177.01(16) . . . . ?
C17 C16 C15 C31 179.55(14) . . . . ?
C17 C16 C15 C14 -1.0(2) . . . . ?
C16 C17 C18 C13 0.4(2) . . . . ?
C16 C17 C19 C22 -179.54(14) . . . . ?
C16 C17 C19 C20 -59.71(18) . . . . ?
C16 C17 C19 C21 60.02(18) . . . . ?
C16 C15 C31 C34 -119.40(16) . . . . ?
C16 C15 C31 C32 119.45(16) . . . . ?
C16 C15 C31 C33 0.0(2) . . . . ?
C16 C15 C14 O1 179.01(13) . . . . ?
C16 C15 C14 C13 -0.4(2) . . . . ?
C7 N1 C13 C18 -17.0(2) . . . . ?
C7 N1 C13 C14 167.94(14) . . . . ?
C7 N1 C1 C6 -164.72(14) . . . . ?
C7 N1 C1 C2 16.0(2) . . . . ?
C7 C12 C11 O2 169.35(15) . . . . ?
C7 C12 C11 C10 -11.3(2) . . . . ?
C7 C8 C23 C25 -10.4(2) . . . . ?
C7 C8 C23 C24 113.66(18) . . . . ?
C7 C8 C23 C26 -127.41(17) . . . . ?
C13 N1 C7 C12 129.09(15) . . . . ?
C13 N1 C7 C8 -53.4(2) . . . . ?
C13 N1 C1 C6 35.9(2) . . . . ?
C13 N1 C1 C2 -143.39(15) . . . . ?
C18 C17 C16 C15 1.0(2) . . . . ?
C18 C17 C19 C22 0.6(2) . . . . ?
C18 C17 C19 C20 120.48(16) . . . . ?
C18 C17 C19 C21 -119.79(16) . . . . ?
C18 C13 C14 O1 -177.63(13) . . . . ?
C18 C13 C14 C15 1.8(2) . . . . ?
C9 C10 C11 O2 179.32(16) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C9 C10 C27 C30 -121.60(17) . . . . ?
C9 C10 C27 C28 117.28(17) . . . . ?
C9 C10 C27 C29 -2.4(2) . . . . ?
C9 C8 C23 C25 165.32(13) . . . . ?
C9 C8 C23 C24 -70.57(17) . . . . ?
C9 C8 C23 C26 48.36(17) . . . . ?
C19 C17 C16 C15 -178.83(14) . . . . ?
C19 C17 C18 C13 -179.75(14) . . . . ?
C10 C9 C8 C7 5.4(2) . . . . ?
C10 C9 C8 C23 -170.88(15) . . . . ?
C12 N2 C2 C1 -11.1(2) . . . . ?
C12 N2 C2 C3 171.12(16) . . . . ?
C12 C7 C8 C9 -17.0(2) . . . . ?
C12 C7 C8 C23 158.72(15) . . . . ?
C31 C15 C14 O1 -1.5(2) . . . . ?
C31 C15 C14 C13 179.04(14) . . . . ?
C11 C10 C27 C30 58.90(19) . . . . ?
C11 C10 C27 C28 -62.22(19) . . . . ?
C11 C10 C27 C29 178.09(14) . . . . ?
C14 O1 C6 C1 -37.22(19) . . . . ?
C14 O1 C6 C5 145.80(16) . . . . ?
C14 C13 C18 C17 -1.8(2) . . . . ?
C14 C15 C31 C34 61.2(2) . . . . ?
C14 C15 C31 C32 -59.99(19) . . . . ?
C14 C15 C31 C33 -179.44(15) . . . . ?
C8 C7 C12 N2 -155.27(16) . . . . ?
C8 C7 C12 C11 20.6(2) . . . . ?
C8 C9 C10 C11 3.2(2) . . . . ?
C8 C9 C10 C27 -176.29(15) . . . . ?
C6 O1 C14 C13 38.14(19) . . . . ?
C6 O1 C14 C15 -141.33(15) . . . . ?
C6 C1 C2 N2 -174.66(15) . . . . ?
C6 C1 C2 C3 3.1(2) . . . . ?
C6 C5 C4 C3 1.1(3) . . . . ?
C1 N1 C7 C12 -27.7(2) . . . . ?
C1 N1 C7 C8 149.79(16) . . . . ?
C1 N1 C13 C18 140.67(15) . . . . ?
C1 N1 C13 C14 -34.44(19) . . . . ?
C1 C6 C5 C4 1.2(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 N2 C12 C7 -2.9(2) . . . . ?
C2 N2 C12 C11 -178.95(13) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C27 C10 C11 O2 -1.2(2) . . . . ?
C27 C10 C11 C12 179.57(13) . . . . ?
C5 C6 C1 N1 177.31(15) . . . . ?
C5 C6 C1 C2 -3.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.069 0.000 0.000 269.7 59.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.352
_oxdiff_exptl_absorpt_empirical_full_min 0.763
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_fda_br2_100_autored
_database_code_depnum_ccdc_archive 'CCDC 2212829'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
2,4,7,9-tetra-tert-butyl-6H-benzo[b]benzo[4,5]imidazo[1,2-d][1,4]oxazecin-6-one
_chemical_name_common            
2,4,7,9-tetra-tert-butyl-6H-benzo[b]benzo[4,5]imidazo[1,2-d][1,4]oxazecin-6-one
_chemical_formula_moiety         'C34 H44 N2 O2'
_chemical_formula_sum            'C34 H44 N2 O2'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         512.71
_exptl_crystal_recrystallization_method 'from isopropanol'
_chemical_melting_point          646-647
_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_diffrn_ambient_temperature      100.01(11)
_chemical_oxdiff_formula         'C34 H44 N2 O2'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   25.6592(2)
_cell_length_b                   9.84500(10)
_cell_length_c                   25.3024(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.2240(10)
_cell_angle_gamma                90
_cell_volume                     6105.12(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23504
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      75.9060
_cell_measurement_theta_min      4.8030
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 0 -7 0.0742
12 0 7 0.0723
15 1 2 0.0703
-17 0 3 0.0672
8 4 -12 0.1320
-11 -1 15 0.0685
11 0 -15 0.0667
7 1 -16 0.0684
3 -6 -1 0.1710
-3 3 14 0.1180
-2 0 16 0.0741
2 0 -16 0.0684
-5 6 0 0.1766
1 6 4 0.1737
-15 0 -2 0.0691
16 1 -3 0.0723
15 -2 -3 0.1108
-15 0 12 0.0656
14 1 -12 0.0723
-7 0 16 0.0656
7 0 -16 0.0691
-3 1 16 0.0830
17 0 -6 0.0540

_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.127
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12.1343 -0.1694 -7.1904 0.0791 -0.9950 0.0603
12.1370 0.1608 7.1878 -0.0791 0.9950 -0.0616
14.9657 0.5835 2.3581 -0.3832 0.9230 -0.0361
-16.5277 -0.0344 2.8960 0.6425 -0.7514 0.1504
8.3951 3.9334 -11.9630 -0.8655 -0.0699 0.4960
-11.3859 -0.5241 14.7040 0.9948 0.0790 0.0645
11.4410 0.3335 -14.7141 -0.9924 -0.0788 -0.0944
7.0011 0.6596 -16.1878 -0.9235 -0.3835 -0.0091
2.6810 -6.3035 -1.3686 0.0076 0.0054 -1.0000
-3.2195 3.1351 14.2653 0.6329 0.5400 0.5548
-2.0623 -0.3737 16.1421 0.7598 0.6501 0.0091
2.1373 0.1986 -16.1741 -0.7594 -0.6496 -0.0368
-5.2321 6.0347 -0.0407 0.0189 -0.2124 0.9770
0.9576 6.1752 3.6515 -0.0217 0.2969 0.9547
-15.1052 0.0049 -2.1936 0.3806 -0.9158 0.1286
16.4084 0.7185 -2.7680 -0.6496 0.7591 -0.0435
15.4349 -2.3348 -3.1175 -0.5613 0.6544 -0.5067
-14.6370 -0.0041 11.7620 0.9594 -0.2291 0.1648
14.4928 0.7820 -11.7232 -0.9717 0.2323 -0.0435
-7.3234 0.3315 16.2049 0.9108 0.3786 0.1648
7.2636 -0.0991 -16.2366 -0.9158 -0.3806 -0.1285
-2.6771 1.2604 15.9509 0.7321 0.6271 0.2660
16.5930 -0.1208 -6.1692 -0.7800 0.5979 -0.1847

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31952
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.227
_diffrn_reflns_theta_min         3.658
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00  -3.00   1.00    6.00    --  -42.10 127.00 121.00   90
  2  ω   -114.00 -61.00   1.00    6.00    --  -42.10-144.00-123.00   53
  3  ω     25.00  99.00   1.00    6.00    --   42.10-127.00  45.00   74
  4  ω     39.00 119.00   1.00   24.00    --  112.00-127.00  45.00   80
  5  ω     83.00 176.00   1.00   24.00    --  112.00 144.00 -69.00   93
  6  ω     40.00 131.00   1.00   24.00    --  112.00-144.00-123.00   91
  7  ω     93.00 178.00   1.00   24.00    --  112.00 127.00 121.00   85
  8  ω   -116.00 -18.00   1.00    6.00    --  -42.10 -38.00-150.00   98
  9  ω     18.00 116.00   1.00    6.00    --   42.10  38.00   0.00   98
 10  ω     84.00 178.00   1.00   24.00    --  112.00  30.00 120.00   94
 11  ω     36.00 145.00   1.00   24.00    --  112.00 -77.00-180.00  109
 12  ω     93.00 139.00   1.00   24.00    --  112.00 -30.00   0.00   46
 13  ω     86.00 126.00   1.00   24.00    --  112.00  61.00-120.00   40
 14  ω    106.00 177.00   1.00   24.00    --  112.00  61.00 -30.00   71
 15  ω     58.00 105.00   1.00   24.00    --  112.00 -95.00 150.00   47
 16  ω     85.00 113.00   1.00   24.00    --  112.00-111.00  60.00   28
 17  ω     49.00  74.00   1.00   24.00    --  112.00 -30.00   0.00   25
 18  ω     50.00  91.00   1.00   24.00    --  112.00 -45.00 -30.00   41
 19  ω     74.00 149.00   1.00   24.00    --  112.00 178.00-120.00   75
 20  ω     65.00  91.00   1.00   24.00    --  112.00 178.00 -30.00   26
 21  ω    112.00 138.00   1.00   24.00    --  112.00 178.00 -30.00   26
 22  ω    100.00 142.00   1.00   24.00    --  112.00 111.00 -30.00   42
 23  ω    127.00 153.00   1.00   24.00    --  112.00  61.00-120.00   26
 24  ω     55.00  81.00   1.00   24.00    --  112.00 -77.00 -90.00   26
 25  ω     83.00 144.00   1.00   24.00    --  112.00 -77.00 -90.00   61
 26  ω     94.00 146.00   1.00   24.00    --  112.00 178.00  30.00   52
 27  ω    100.00 162.00   1.00   24.00    --  112.00 111.00  30.00   62
 28  ω     84.00 142.00   1.00   24.00    --  112.00  61.00  30.00   58
 29  ω     77.00 111.00   1.00   24.00    --  112.00-111.00 -90.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0313756000
_diffrn_orient_matrix_UB_12      -0.0237787000
_diffrn_orient_matrix_UB_13      0.0425111000
_diffrn_orient_matrix_UB_21      0.0537451000
_diffrn_orient_matrix_UB_22      0.0117134000
_diffrn_orient_matrix_UB_23      0.0474103000
_diffrn_orient_matrix_UB_31      -0.0088955000
_diffrn_orient_matrix_UB_32      0.1542024000
_diffrn_orient_matrix_UB_33      0.0029956000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6059
_reflns_number_total             6321
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6321
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.048
_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)+(0.0456P)²+4.2763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0968
_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
 C23-C25 \\sim C23-C24A
 with sigma of 0.02
 C23-C24 \\sim C23-C26A
 with sigma of 0.02
 C23-C26 \\sim C23-C25A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C20, C23, C25, H25a, H25b, H25c, C24, H24a, H24b, H24c, C26, H26a, H26b, H26c,
  C24A, H24d, H24e, H24f, C25A, H25d, H25e, H25f, C26A, H26d, H26e, H26f
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C24A)=Sof(H24d)=Sof(H24e)=Sof(H24f)=Sof(C25A)=Sof(H25d)=Sof(H25e)=
 Sof(H25f)=Sof(C26A)=Sof(H26d)=Sof(H26e)=Sof(H26f)=1-FVAR(1)
 Sof(C25)=Sof(H25a)=Sof(H25b)=Sof(H25c)=Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(H24c)=
 Sof(C26)=Sof(H26a)=Sof(H26b)=Sof(H26c)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C19(H19), C8(H8), C10(H10), C7(H7), C5(H5), C6(H6)
5.b Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C32(H32a,H32b,H32c), C30(H30a,H30b,H30c), C37(H37a,H37b,
 H37c), C28(H28a,H28b,H28c), C34(H34a,H34b,H34c), C36(H36a,H36b,H36c), C38(H38a,
 H38b,H38c), C33(H33a,H33b,H33c), C25(H25a,H25b,H25c), C24(H24a,H24b,H24c),
 C26(H26a,H26b,H26c), C24A(H24d,H24e,H24f), C25A(H25d,H25e,H25f), C26A(H26d,
 H26e,H26f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O15 O 0.39842(3) 0.46042(7) 0.35157(3) 0.01682(15) Uani 1 1 d . . . . .
O16 O 0.34246(3) 0.62555(7) 0.36389(3) 0.02335(16) Uani 1 1 d . . . . .
N1 N 0.29230(3) 0.40933(8) 0.28127(3) 0.01780(17) Uani 1 1 d . . . . .
N3 N 0.25037(3) 0.30460(9) 0.33660(3) 0.02134(18) Uani 1 1 d . . . . .
C14 C 0.36570(4) 0.52047(10) 0.37925(4) 0.01739(19) Uani 1 1 d . . . . .
C9 C 0.24406(4) 0.48026(10) 0.27529(4) 0.0191(2) Uani 1 1 d . . . . .
C18 C 0.33512(4) 0.45248(9) 0.25976(4) 0.01762(19) Uani 1 1 d . . . . .
C2 C 0.29344(4) 0.30585(10) 0.31877(4) 0.01882(19) Uani 1 1 d . . . . .
C17 C 0.38661(4) 0.48744(9) 0.29497(4) 0.01683(19) Uani 1 1 d . . . . .
C12 C 0.36752(4) 0.30448(10) 0.42985(4) 0.0202(2) Uani 1 1 d . . . . .
H12 H 0.365180 0.262544 0.462881 0.024 Uiso 1 1 calc R U . . .
C13 C 0.36453(4) 0.44071(10) 0.42932(4) 0.01821(19) Uani 1 1 d . . . . .
C21 C 0.41365(4) 0.55211(10) 0.21620(4) 0.0209(2) Uani 1 1 d . . . . .
H21 H 0.440571 0.586608 0.200840 0.025 Uiso 1 1 calc R U . . .
C19 C 0.32357(4) 0.46748(10) 0.20304(4) 0.0198(2) Uani 1 1 d . . . . .
H19 H 0.288558 0.443192 0.179473 0.024 Uiso 1 1 calc R U . . .
C11 C 0.37393(4) 0.20972(9) 0.38671(4) 0.0201(2) Uani 1 1 d . . . . .
C8 C 0.22157(4) 0.59392(10) 0.24415(4) 0.0218(2) Uani 1 1 d . . . . .
H8 H 0.238947 0.636992 0.220293 0.026 Uiso 1 1 calc R U . . .
C4 C 0.21877(4) 0.41365(10) 0.31021(4) 0.0210(2) Uani 1 1 d . . . . .
C22 C 0.42723(4) 0.53840(9) 0.27392(4) 0.01841(19) Uani 1 1 d . . . . .
C20 C 0.36284(4) 0.51783(10) 0.18027(4) 0.0208(2) Uani 1 1 d . . . . .
C10 C 0.33956(4) 0.21075(10) 0.33540(4) 0.0202(2) Uani 1 1 d . . . . .
H10 H 0.345092 0.148290 0.308947 0.024 Uiso 1 1 calc R U . . .
C27 C 0.48380(4) 0.57943(10) 0.31200(4) 0.0212(2) Uani 1 1 d . . . . .
C7 C 0.17253(4) 0.64120(11) 0.24969(5) 0.0259(2) Uani 1 1 d . . . . .
H7 H 0.155980 0.719114 0.229427 0.031 Uiso 1 1 calc R U . . .
C35 C 0.35816(4) 0.52406(11) 0.47807(4) 0.0234(2) Uani 1 1 d . . . . .
C29 C 0.51369(4) 0.45380(11) 0.34236(4) 0.0257(2) Uani 1 1 d . . . . .
H29A H 0.493017 0.415413 0.365758 0.039 Uiso 1 1 calc R U . . .
H29B H 0.550161 0.480034 0.365472 0.039 Uiso 1 1 calc R U . . .
H29C H 0.516950 0.385794 0.315238 0.039 Uiso 1 1 calc R U . . .
C31 C 0.42046(5) 0.10625(10) 0.40547(4) 0.0260(2) Uani 1 1 d . . . . .
C5 C 0.16915(4) 0.46192(12) 0.31489(4) 0.0267(2) Uani 1 1 d . . . . .
H5 H 0.151257 0.417802 0.338057 0.032 Uiso 1 1 calc R U . . .
C23 C 0.34855(5) 0.53190(11) 0.11714(4) 0.0257(2) Uani 1 1 d D . . . .
C6 C 0.14686(4) 0.57613(12) 0.28467(5) 0.0287(2) Uani 1 1 d . . . . .
H6 H 0.113381 0.611346 0.287665 0.034 Uiso 1 1 calc R U . . .
C32 C 0.46890(5) 0.16742(12) 0.45021(5) 0.0315(2) Uani 1 1 d . . . . .
H32A H 0.499224 0.102522 0.459513 0.047 Uiso 1 1 calc R U . . .
H32B H 0.457901 0.187192 0.483337 0.047 Uiso 1 1 calc R U . . .
H32C H 0.480516 0.251584 0.436344 0.047 Uiso 1 1 calc R U . . .
C30 C 0.47821(5) 0.68648(12) 0.35404(6) 0.0346(3) Uani 1 1 d . . . . .
H30A H 0.456698 0.763288 0.334436 0.052 Uiso 1 1 calc R U . . .
H30B H 0.514523 0.718335 0.375404 0.052 Uiso 1 1 calc R U . . .
H30C H 0.459834 0.646216 0.379152 0.052 Uiso 1 1 calc R U . . .
C37 C 0.35923(5) 0.43398(12) 0.52778(4) 0.0314(3) Uani 1 1 d . . . . .
H37A H 0.328694 0.369812 0.517341 0.047 Uiso 1 1 calc R U . . .
H37B H 0.355989 0.490910 0.558419 0.047 Uiso 1 1 calc R U . . .
H37C H 0.393704 0.383632 0.539356 0.047 Uiso 1 1 calc R U . . .
C28 C 0.51957(5) 0.64097(15) 0.27913(5) 0.0384(3) Uani 1 1 d . . . . .
H28A H 0.524844 0.573998 0.252516 0.058 Uiso 1 1 calc R U . . .
H28B H 0.555074 0.666426 0.304600 0.058 Uiso 1 1 calc R U . . .
H28C H 0.501642 0.721794 0.259270 0.058 Uiso 1 1 calc R U . . .
C34 C 0.44121(5) 0.06404(14) 0.35686(5) 0.0393(3) Uani 1 1 d . . . . .
H34A H 0.452293 0.145036 0.340401 0.059 Uiso 1 1 calc R U . . .
H34B H 0.412027 0.017081 0.328931 0.059 Uiso 1 1 calc R U . . .
H34C H 0.472545 0.003049 0.370218 0.059 Uiso 1 1 calc R U . . .
C36 C 0.40670(6) 0.62276(12) 0.49581(5) 0.0360(3) Uani 1 1 d . . . . .
H36A H 0.440885 0.571132 0.505918 0.054 Uiso 1 1 calc R U . . .
H36B H 0.404219 0.675910 0.527724 0.054 Uiso 1 1 calc R U . . .
H36C H 0.405913 0.684127 0.465087 0.054 Uiso 1 1 calc R U . . .
C38 C 0.30404(6) 0.60213(16) 0.46209(5) 0.0425(3) Uani 1 1 d . . . . .
H38A H 0.304026 0.668935 0.433377 0.064 Uiso 1 1 calc R U . . .
H38B H 0.299722 0.648968 0.494715 0.064 Uiso 1 1 calc R U . . .
H38C H 0.273769 0.538378 0.447975 0.064 Uiso 1 1 calc R U . . .
C33 C 0.39915(6) -0.01910(13) 0.42816(7) 0.0473(4) Uani 1 1 d . . . . .
H33A H 0.428867 -0.084716 0.441522 0.071 Uiso 1 1 calc R U . . .
H33B H 0.369673 -0.060680 0.398739 0.071 Uiso 1 1 calc R U . . .
H33C H 0.385248 0.007761 0.458765 0.071 Uiso 1 1 calc R U . . .
C25 C 0.33569(7) 0.39185(14) 0.09080(5) 0.0361(4) Uani 0.869(3) 1 d D . P A 1
H25A H 0.305612 0.351085 0.101759 0.054 Uiso 0.869(3) 1 calc R U P A 1
H25B H 0.368056 0.333821 0.103281 0.054 Uiso 0.869(3) 1 calc R U P A 1
H25C H 0.325142 0.400600 0.050428 0.054 Uiso 0.869(3) 1 calc R U P A 1
C24 C 0.29927(7) 0.62528(17) 0.09672(6) 0.0407(4) Uani 0.869(3) 1 d D . P A 1
H24A H 0.290341 0.636194 0.056523 0.061 Uiso 0.869(3) 1 calc R U P A 1
H24B H 0.307770 0.714199 0.114617 0.061 Uiso 0.869(3) 1 calc R U P A 1
H24C H 0.268023 0.585494 0.105892 0.061 Uiso 0.869(3) 1 calc R U P A 1
C26 C 0.39607(7) 0.5922(2) 0.09935(6) 0.0448(5) Uani 0.869(3) 1 d D . P A 1
H26A H 0.428047 0.532972 0.112096 0.067 Uiso 0.869(3) 1 calc R U P A 1
H26B H 0.404986 0.682623 0.115698 0.067 Uiso 0.869(3) 1 calc R U P A 1
H26C H 0.385435 0.599321 0.058923 0.067 Uiso 0.869(3) 1 calc R U P A 1
C24A C 0.2858(4) 0.4997(14) 0.0863(4) 0.050(3) Uani 0.131(3) 1 d D . P A 2
H24D H 0.277409 0.523647 0.047041 0.075 Uiso 0.131(3) 1 calc R U P A 2
H24E H 0.262627 0.553000 0.103141 0.075 Uiso 0.131(3) 1 calc R U P A 2
H24F H 0.278802 0.402702 0.089696 0.075 Uiso 0.131(3) 1 calc R U P A 2
C25A C 0.3794(6) 0.4186(13) 0.0971(4) 0.052(3) Uani 0.131(3) 1 d D . P A 2
H25D H 0.372985 0.331638 0.112920 0.079 Uiso 0.131(3) 1 calc R U P A 2
H25E H 0.418583 0.438809 0.108983 0.079 Uiso 0.131(3) 1 calc R U P A 2
H25F H 0.366383 0.413312 0.056628 0.079 Uiso 0.131(3) 1 calc R U P A 2
C26A C 0.3600(7) 0.6697(12) 0.1011(5) 0.060(4) Uani 0.131(3) 1 d D . P A 2
H26D H 0.399328 0.687144 0.114884 0.090 Uiso 0.131(3) 1 calc R U P A 2
H26E H 0.340545 0.736026 0.117145 0.090 Uiso 0.131(3) 1 calc R U P A 2
H26F H 0.347818 0.677646 0.060722 0.090 Uiso 0.131(3) 1 calc R U P A 2


_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
O15 C14 1.3757(11) . ?
O15 C17 1.3987(11) . ?
O16 C14 1.1998(12) . ?
N1 C9 1.3898(13) . ?
N1 C18 1.4277(12) . ?
N1 C2 1.3864(12) . ?
N3 C2 1.3115(13) . ?
N3 C4 1.3911(13) . ?
C14 C13 1.4984(13) . ?
C9 C8 1.3915(14) . ?
C9 C4 1.4041(13) . ?
C18 C17 1.4003(13) . ?
C18 C19 1.3847(13) . ?
C2 C10 1.4694(14) . ?
C17 C22 1.3967(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.3432(14) . ?
C12 C11 1.4815(14) . ?
C13 C35 1.5300(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.4041(13) . ?
C21 C20 1.3921(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.3917(14) . ?
C11 C10 1.3361(14) . ?
C11 C31 1.5340(14) . ?
C8 H8 0.9500 . ?
C8 C7 1.3873(15) . ?
C4 C5 1.3966(15) . ?
C22 C27 1.5396(13) . ?
C20 C23 1.5358(13) . ?
C10 H10 0.9500 . ?
C27 C29 1.5359(14) . ?
C27 C30 1.5342(15) . ?
C27 C28 1.5340(14) . ?
C7 H7 0.9500 . ?
C7 C6 1.4045(16) . ?
C35 C37 1.5325(14) . ?
C35 C36 1.5380(16) . ?
C35 C38 1.5331(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.5348(15) . ?
C31 C34 1.5350(17) . ?
C31 C33 1.5289(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3846(16) . ?
C23 C25 1.5244(17) . ?
C23 C24 1.5245(18) . ?
C23 C26 1.5382(17) . ?
C23 C24A 1.600(10) . ?
C23 C25A 1.538(10) . ?
C23 C26A 1.470(10) . ?
C6 H6 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 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
C14 O15 C17 117.36(7) . . ?
C9 N1 C18 124.75(8) . . ?
C2 N1 C9 106.35(8) . . ?
C2 N1 C18 128.08(8) . . ?
C2 N3 C4 104.98(8) . . ?
O15 C14 C13 111.92(8) . . ?
O16 C14 O15 121.70(8) . . ?
O16 C14 C13 126.38(9) . . ?
N1 C9 C8 132.25(9) . . ?
N1 C9 C4 105.03(8) . . ?
C8 C9 C4 122.71(9) . . ?
C17 C18 N1 121.21(8) . . ?
C19 C18 N1 118.32(9) . . ?
C19 C18 C17 120.35(9) . . ?
N1 C2 C10 121.08(9) . . ?
N3 C2 N1 113.14(9) . . ?
N3 C2 C10 125.78(9) . . ?
O15 C17 C18 118.84(8) . . ?
C22 C17 O15 119.92(8) . . ?
C22 C17 C18 121.05(9) . . ?
C13 C12 H12 115.1 . . ?
C13 C12 C11 129.78(9) . . ?
C11 C12 H12 115.1 . . ?
C14 C13 C35 115.74(8) . . ?
C12 C13 C14 121.08(9) . . ?
C12 C13 C35 123.16(9) . . ?
C22 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C20 C21 C22 123.50(9) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.53(9) . . ?
C20 C19 H19 119.7 . . ?
C12 C11 C31 115.86(8) . . ?
C10 C11 C12 121.72(9) . . ?
C10 C11 C31 122.35(9) . . ?
C9 C8 H8 121.7 . . ?
C7 C8 C9 116.69(9) . . ?
C7 C8 H8 121.7 . . ?
N3 C4 C9 110.50(9) . . ?
N3 C4 C5 129.67(9) . . ?
C5 C4 C9 119.81(10) . . ?
C17 C22 C21 116.60(9) . . ?
C17 C22 C27 121.84(9) . . ?
C21 C22 C27 121.55(9) . . ?
C21 C20 C23 123.12(9) . . ?
C19 C20 C21 117.96(9) . . ?
C19 C20 C23 118.92(9) . . ?
C2 C10 H10 119.1 . . ?
C11 C10 C2 121.80(9) . . ?
C11 C10 H10 119.1 . . ?
C29 C27 C22 109.90(8) . . ?
C30 C27 C22 110.47(8) . . ?
C30 C27 C29 109.98(9) . . ?
C30 C27 C28 107.37(10) . . ?
C28 C27 C22 111.65(9) . . ?
C28 C27 C29 107.40(9) . . ?
C8 C7 H7 119.4 . . ?
C8 C7 C6 121.28(10) . . ?
C6 C7 H7 119.4 . . ?
C13 C35 C37 111.78(9) . . ?
C13 C35 C36 107.68(9) . . ?
C13 C35 C38 111.15(9) . . ?
C37 C35 C36 108.05(9) . . ?
C37 C35 C38 107.53(9) . . ?
C38 C35 C36 110.62(10) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C31 C32 110.72(9) . . ?
C11 C31 C34 110.77(9) . . ?
C32 C31 C34 107.46(10) . . ?
C33 C31 C11 108.66(10) . . ?
C33 C31 C32 109.95(10) . . ?
C33 C31 C34 109.26(11) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.87(10) . . ?
C6 C5 H5 121.1 . . ?
C20 C23 C26 111.92(10) . . ?
C20 C23 C24A 112.7(4) . . ?
C20 C23 C25A 106.8(4) . . ?
C25 C23 C20 109.10(9) . . ?
C25 C23 C24 110.30(12) . . ?
C25 C23 C26 107.98(11) . . ?
C24 C23 C20 108.99(9) . . ?
C24 C23 C26 108.54(12) . . ?
C25A C23 C24A 103.8(7) . . ?
C26A C23 C20 111.3(5) . . ?
C26A C23 C24A 107.6(8) . . ?
C26A C23 C25A 114.4(8) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.62(10) . . ?
C5 C6 H6 119.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 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
O15 C14 C13 C12 -34.03(12) . . . . ?
O15 C14 C13 C35 147.60(8) . . . . ?
O15 C17 C22 C21 174.77(8) . . . . ?
O15 C17 C22 C27 -6.05(13) . . . . ?
O16 C14 C13 C12 147.17(10) . . . . ?
O16 C14 C13 C35 -31.20(14) . . . . ?
N1 C9 C8 C7 -177.79(10) . . . . ?
N1 C9 C4 N3 -0.34(10) . . . . ?
N1 C9 C4 C5 178.64(9) . . . . ?
N1 C18 C17 O15 9.48(13) . . . . ?
N1 C18 C17 C22 -175.59(8) . . . . ?
N1 C18 C19 C20 175.74(9) . . . . ?
N1 C2 C10 C11 112.00(11) . . . . ?
N3 C2 C10 C11 -67.72(14) . . . . ?
N3 C4 C5 C6 178.24(10) . . . . ?
C14 O15 C17 C18 -59.49(11) . . . . ?
C14 O15 C17 C22 125.53(9) . . . . ?
C14 C13 C35 C37 -178.19(9) . . . . ?
C14 C13 C35 C36 -59.66(11) . . . . ?
C14 C13 C35 C38 61.65(12) . . . . ?
C9 N1 C18 C17 114.60(11) . . . . ?
C9 N1 C18 C19 -61.31(13) . . . . ?
C9 N1 C2 N3 0.41(11) . . . . ?
C9 N1 C2 C10 -179.34(8) . . . . ?
C9 C8 C7 C6 -0.61(15) . . . . ?
C9 C4 C5 C6 -0.53(15) . . . . ?
C18 N1 C9 C8 8.53(16) . . . . ?
C18 N1 C9 C4 -170.38(8) . . . . ?
C18 N1 C2 N3 170.35(9) . . . . ?
C18 N1 C2 C10 -9.41(14) . . . . ?
C18 C17 C22 C21 -0.11(14) . . . . ?
C18 C17 C22 C27 179.07(9) . . . . ?
C18 C19 C20 C21 0.07(14) . . . . ?
C18 C19 C20 C23 179.54(9) . . . . ?
C2 N1 C9 C8 178.89(10) . . . . ?
C2 N1 C9 C4 -0.02(10) . . . . ?
C2 N1 C18 C17 -53.63(14) . . . . ?
C2 N1 C18 C19 130.46(10) . . . . ?
C2 N3 C4 C9 0.58(11) . . . . ?
C2 N3 C4 C5 -178.27(10) . . . . ?
C17 O15 C14 O16 -27.02(12) . . . . ?
C17 O15 C14 C13 154.11(8) . . . . ?
C17 C18 C19 C20 -0.21(15) . . . . ?
C17 C22 C27 C29 64.73(12) . . . . ?
C17 C22 C27 C30 -56.81(12) . . . . ?
C17 C22 C27 C28 -176.21(10) . . . . ?
C12 C13 C35 C37 3.48(14) . . . . ?
C12 C13 C35 C36 122.01(11) . . . . ?
C12 C13 C35 C38 -116.68(12) . . . . ?
C12 C11 C10 C2 0.01(15) . . . . ?
C12 C11 C31 C32 -33.42(12) . . . . ?
C12 C11 C31 C34 -152.53(9) . . . . ?
C12 C11 C31 C33 87.44(12) . . . . ?
C13 C12 C11 C10 -55.20(16) . . . . ?
C13 C12 C11 C31 127.82(11) . . . . ?
C21 C22 C27 C29 -116.14(10) . . . . ?
C21 C22 C27 C30 122.33(10) . . . . ?
C21 C22 C27 C28 2.93(14) . . . . ?
C21 C20 C23 C25 117.50(12) . . . . ?
C21 C20 C23 C24 -122.00(12) . . . . ?
C21 C20 C23 C26 -1.94(16) . . . . ?
C21 C20 C23 C24A -174.2(6) . . . . ?
C21 C20 C23 C25A 72.5(6) . . . . ?
C21 C20 C23 C26A -53.2(8) . . . . ?
C19 C18 C17 O15 -174.70(8) . . . . ?
C19 C18 C17 C22 0.23(14) . . . . ?
C19 C20 C23 C25 -61.94(13) . . . . ?
C19 C20 C23 C24 58.55(13) . . . . ?
C19 C20 C23 C26 178.62(12) . . . . ?
C19 C20 C23 C24A 6.3(6) . . . . ?
C19 C20 C23 C25A -107.0(6) . . . . ?
C19 C20 C23 C26A 127.4(8) . . . . ?
C11 C12 C13 C14 2.12(17) . . . . ?
C11 C12 C13 C35 -179.63(9) . . . . ?
C8 C9 C4 N3 -179.39(9) . . . . ?
C8 C9 C4 C5 -0.40(15) . . . . ?
C8 C7 C6 C5 -0.30(17) . . . . ?
C4 N3 C2 N1 -0.61(11) . . . . ?
C4 N3 C2 C10 179.13(9) . . . . ?
C4 C9 C8 C7 0.96(14) . . . . ?
C4 C5 C6 C7 0.87(16) . . . . ?
C22 C21 C20 C19 0.06(15) . . . . ?
C22 C21 C20 C23 -179.39(9) . . . . ?
C20 C21 C22 C17 -0.04(14) . . . . ?
C20 C21 C22 C27 -179.22(9) . . . . ?
C10 C11 C31 C32 149.63(10) . . . . ?
C10 C11 C31 C34 30.51(14) . . . . ?
C10 C11 C31 C33 -89.51(13) . . . . ?
C31 C11 C10 C2 176.78(9) . . . . ?

_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 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.725
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'I 2/a'
_symmetry_int_tables_number      15
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_dfda_100_2
_database_code_depnum_ccdc_archive 'CCDC 2212813'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
1-phenyl-2-((3',4,5',6-tetra-tert-butyl-5'H-spiro[benzo[d][1,3]dioxole-2,2'-furan]-5'-yl)methyl)-1H-benzo[d]imidazole
_chemical_name_common            
1-phenyl-2-((3',4,5',6-tetra-tert-butyl-5'H-spiro[benzo[d][1,3]dioxole-2,2'-furan]-5'-yl)methyl)-1H-benzo[d]imidazole
_chemical_formula_moiety         'C40 H50 N2 O3'
_chemical_formula_sum            'C40 H50 N2 O3'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         606.82
_exptl_crystal_recrystallization_method 'from isopropanol/aceton'
_chemical_melting_point          487-450
_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_diffrn_ambient_temperature      100(2)
_chemical_oxdiff_formula         'C40 H50 N2 O3'
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      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                   10.5024(3)
_cell_length_b                   12.2437(4)
_cell_length_c                   15.5391(4)
_cell_angle_alpha                85.566(2)
_cell_angle_beta                 74.703(3)
_cell_angle_gamma                73.479(3)
_cell_volume                     1847.78(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9790
_cell_measurement_theta_min      3.7230
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -9 0.1328
0 0 -10 0.1272
-7 -4 -2 0.1389
5 3 -5 0.1739
-2 -3 -9 0.1470
3 -3 -6 0.1471
-3 -7 -5 0.1362
-4 5 0 0.1454
7 4 5 0.1235
-3 -6 6 0.1497
-6 -4 -3 0.1416
-5 2 4 0.1412
-6 2 0 0.1414
-7 -1 -3 0.1380
4 -4 -2 0.1560
-6 0 -5 0.1436
4 -5 3 0.1759
-1 -8 2 0.1379
-1 -7 5 0.1454
1 -1 10 0.1196
-1 0 9 0.0953
1 8 3 0.1136
0 6 -6 0.1121
0 -8 0 0.1156

_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.239
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1649 2.2280 -9.2509 0.8439 -0.5156 0.1484
0.0568 -0.2086 -9.7031 0.9466 -0.2258 0.2301
-6.6992 -3.5861 -2.1595 -0.2704 0.0668 0.9604
4.9967 2.5227 -4.5724 0.8023 -0.1931 -0.5648
-1.8824 -3.2485 -9.4730 0.8421 0.0683 0.5350
2.7284 -3.2386 -6.1249 0.9177 0.3809 -0.1125
-2.8583 -7.3100 -4.6023 0.4021 0.6601 0.6345
-3.8179 4.9057 0.2236 -0.4897 -0.7994 0.3482
6.5016 3.6025 4.8118 -0.0030 -0.0089 -1.0000
-2.7226 -5.5828 5.5441 -0.6133 0.7156 0.3342
-6.4943 -4.4286 -3.1009 -0.1382 0.1583 0.9777
-4.8704 1.5395 3.5972 -0.8115 -0.3382 0.4766
-5.7041 1.7737 0.3330 -0.5753 -0.4943 0.6517
-6.7446 -1.1266 -2.6312 -0.2979 -0.2577 0.9191
4.1936 -3.6863 -2.4803 0.7055 0.6048 -0.3693
-6.3730 -0.0133 -4.6600 -0.1014 -0.4330 0.8956
4.0546 -4.6951 2.8697 0.2059 0.8657 -0.4563
-0.7551 -7.5362 2.3176 -0.0771 0.9734 0.2156
-0.7792 -6.5032 5.1382 -0.3802 0.9162 0.1267
0.7786 -0.8892 9.8542 -0.8581 0.4090 -0.3105
-1.1314 0.4310 9.0999 -0.9876 0.1293 -0.0887
0.5688 7.5641 2.5483 -0.4092 -0.8583 -0.3098
0.1240 6.1937 -5.6685 0.3834 -0.9232 -0.0261
0.1900 -7.5533 -0.0069 0.2294 0.9609 0.1554

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31832
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.238
_diffrn_reflns_theta_min         2.948
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -40.82 125.00-120.00   81
  2  ω   -115.00 -16.00   1.00    1.00    --  -40.82 -38.00-180.00   99
  3  ω   -113.00 -13.00   1.00    1.00    --  -40.82 -57.00   0.00  100
  4  ω   -115.00 -16.00   1.00    1.00    --  -40.82 -38.00  90.00   99
  5  ω      8.00  42.00   1.00    1.00    --   40.82  77.00-162.16   34
  6  ω      6.00  82.00   1.00    1.00    --   40.82 -99.00  60.00   76
  7  ω    104.00 178.00   1.00    2.01    --  112.00 111.00 -60.00   74
  8  ω     84.00 178.00   1.00    2.01    --  112.00  30.00 120.00   94
  9  ω     39.00 142.00   1.00    2.01    --  112.00 -65.00 -57.60  103
 10  ω     30.00 106.00   1.00    2.01    --  112.00 -95.00  30.00   76
 11  ω     30.00 106.00   1.00    2.01    --  112.00 -95.00-150.00   76
 12  ω     30.00 106.00   1.00    2.01    --  112.00 -95.00 -90.00   76
 13  ω     36.00 109.00   1.00    2.01    --  112.00-111.00  30.00   73
 14  ω    104.00 178.00   1.00    2.01    --  112.00 111.00 -90.00   74
 15  ω     36.00 109.00   1.00    2.01    --  112.00-111.00 150.00   73
 16  ω     37.00 136.00   1.00    2.01    --  112.00 -36.00 176.05   99
 17  ω     30.00 106.00   1.00    2.01    --  112.00 -95.00 120.00   76
 18  ω     36.00 109.00   1.00    2.01    --  112.00-111.00 -30.00   73
 19  ω     36.00 109.00   1.00    2.01    --  112.00-111.00-150.00   73
 20  ω     36.00 109.00   1.00    2.01    --  112.00-111.00-180.00   73
 21  ω    104.00 178.00   1.00    2.01    --  112.00 111.00-120.00   74
 22  ω     36.00 145.00   1.00    2.01    --  112.00 -77.00-150.00  109
 23  ω     83.00 178.00   1.00    2.01    --  112.00  61.00 -60.00   95
 24  ω     84.00 178.00   1.00    2.01    --  112.00  30.00  30.00   94
 25  ω     59.00 178.00   1.00    2.01    --  112.00  15.00 -30.00  119
 26  ω     39.00 138.00   1.00    2.01    --  112.00 -45.00  30.00   99
 27  ω     61.00 146.00   1.00    2.01    --  112.00 178.00 -90.00   85
 28  ω     30.00 106.00   1.00    2.01    --  112.00 -95.00  60.00   76
 29  ω     36.00 109.00   1.00    2.01    --  112.00-111.00 120.00   73
 30  ω     40.00 141.00   1.00    2.01    --  112.00 -61.00-150.00  101
 31  ω     59.00 178.00   1.00    2.01    --  112.00  15.00 -90.00  119
 32  ω    103.00 178.00   1.00    2.01    --  112.00  77.00 -90.00   75
 33  ω     36.00 109.00   1.00    2.01    --  112.00-111.00-120.00   73
 34  ω     36.00 105.00   1.00    2.01    --  112.00-111.00   0.00   69
 35  ω    112.00 139.00   1.00    2.01    --  112.00 178.00-120.00   27
 36  ω     87.00  97.00   1.00    2.01    --  112.00  45.00-120.00   10
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0864960000
_diffrn_orient_matrix_UB_12      -0.0281024000
_diffrn_orient_matrix_UB_13      -0.0964477000
_diffrn_orient_matrix_UB_21      0.0490065000
_diffrn_orient_matrix_UB_22      -0.1260011000
_diffrn_orient_matrix_UB_23      0.0262647000
_diffrn_orient_matrix_UB_31      -0.1229954000
_diffrn_orient_matrix_UB_32      -0.0236445000
_diffrn_orient_matrix_UB_33      -0.0239232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6960
_reflns_number_total             7682
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.065
_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)+(0.0620P)²+0.5906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          SQUEEZE
_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 Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C20(H20), C24(H24), C9(H9), C13(H13), C10(H10), C6(H6), C3(H3),
 C12(H12), C11(H11), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C18(H18A,H18B,
 H18C), C35(H35A,H35B,H35C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C38(H38A,H38B,H38C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C)
;
_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
O3 O 0.54236(8) 0.25780(7) 0.25133(6) 0.02029(18) Uani 1 1 d . . . . .
O2 O 0.34826(8) 0.37390(7) 0.21809(6) 0.01876(18) Uani 1 1 d . . . . .
O1 O 0.33832(8) 0.29897(7) 0.35927(5) 0.01915(18) Uani 1 1 d . . . . .
N1 N 0.61468(10) 0.14338(9) 0.42481(7) 0.0186(2) Uani 1 1 d . . . . .
N2 N 0.55876(10) 0.01091(9) 0.36146(7) 0.0197(2) Uani 1 1 d . . . . .
C1 C 0.51302(12) 0.09641(10) 0.41758(8) 0.0180(2) Uani 1 1 d . . . . .
C27 C 0.44241(12) 0.54000(10) 0.16584(7) 0.0175(2) Uani 1 1 d . . . . .
C28 C 0.44910(12) 0.43086(10) 0.19909(7) 0.0172(2) Uani 1 1 d . . . . .
C8 C 0.60841(12) 0.23060(10) 0.48338(8) 0.0196(2) Uani 1 1 d . . . . .
C23 C 0.56596(12) 0.35977(10) 0.21895(7) 0.0184(2) Uani 1 1 d . . . . .
C26 C 0.56454(12) 0.57229(10) 0.15459(7) 0.0186(2) Uani 1 1 d . . . . .
H26 H 0.565990 0.646327 0.131828 0.022 Uiso 1 1 calc R U . . .
C22 C 0.39647(12) 0.27539(10) 0.26889(8) 0.0184(2) Uani 1 1 d . . . . .
C21 C 0.35887(12) 0.17174(10) 0.24860(8) 0.0186(2) Uani 1 1 d . . . . .
C20 C 0.29064(12) 0.13712(10) 0.32537(8) 0.0187(2) Uani 1 1 d . . . . .
H20 H 0.254282 0.073449 0.330941 0.022 Uiso 1 1 calc R U . . .
C7 C 0.73418(12) 0.08360(10) 0.36648(8) 0.0206(2) Uani 1 1 d . . . . .
C2 C 0.69788(12) 0.00071(10) 0.32791(8) 0.0207(2) Uani 1 1 d . . . . .
C15 C 0.27734(11) 0.20979(10) 0.40236(8) 0.0178(2) Uani 1 1 d . . . . .
C14 C 0.36521(12) 0.14280(10) 0.46560(8) 0.0200(2) Uani 1 1 d . . . . .
H14A H 0.358402 0.193866 0.513976 0.024 Uiso 1 1 calc R U . . .
H14B H 0.327982 0.079038 0.493261 0.024 Uiso 1 1 calc R U . . .
C25 C 0.68360(12) 0.50206(11) 0.17486(8) 0.0197(2) Uani 1 1 d . . . . .
C24 C 0.68475(12) 0.39159(11) 0.20732(8) 0.0200(2) Uani 1 1 d . . . . .
H24 H 0.764331 0.341001 0.220683 0.024 Uiso 1 1 calc R U . . .
C33 C 0.31283(12) 0.61666(10) 0.14260(8) 0.0196(2) Uani 1 1 d . . . . .
C16 C 0.12631(12) 0.26687(10) 0.45389(8) 0.0210(2) Uani 1 1 d . . . . .
C37 C 0.80995(12) 0.54456(11) 0.16867(8) 0.0234(3) Uani 1 1 d . . . . .
C9 C 0.64130(13) 0.32928(11) 0.44708(8) 0.0233(2) Uani 1 1 d . . . . .
H9 H 0.661267 0.340975 0.384345 0.028 Uiso 1 1 calc R U . . .
C13 C 0.57771(13) 0.21270(11) 0.57496(9) 0.0252(3) Uani 1 1 d . . . . .
H13 H 0.555672 0.144835 0.599418 0.030 Uiso 1 1 calc R U . . .
C29 C 0.39909(14) 0.11956(11) 0.15661(8) 0.0240(3) Uani 1 1 d . . . . .
C10 C 0.64482(14) 0.41090(11) 0.50322(10) 0.0273(3) Uani 1 1 d . . . . .
H10 H 0.668395 0.478174 0.478728 0.033 Uiso 1 1 calc R U . . .
C36 C 0.18850(13) 0.62775(11) 0.22346(9) 0.0262(3) Uani 1 1 d . . . . .
H36A H 0.105760 0.675239 0.207375 0.039 Uiso 1 1 calc R U . . .
H36B H 0.203600 0.663085 0.273017 0.039 Uiso 1 1 calc R U . . .
H36C H 0.176851 0.551988 0.241542 0.039 Uiso 1 1 calc R U . . .
C6 C 0.86778(13) 0.09384(12) 0.34512(9) 0.0268(3) Uani 1 1 d . . . . .
H6 H 0.891221 0.150105 0.371856 0.032 Uiso 1 1 calc R U . . .
C17 C 0.04573(13) 0.33013(11) 0.38676(9) 0.0249(3) Uani 1 1 d . . . . .
H17A H 0.089600 0.387395 0.354718 0.037 Uiso 1 1 calc R U . . .
H17B H -0.048831 0.367729 0.418782 0.037 Uiso 1 1 calc R U . . .
H17C H 0.045139 0.275530 0.344054 0.037 Uiso 1 1 calc R U . . .
C3 C 0.79747(14) -0.07573(11) 0.26599(9) 0.0279(3) Uani 1 1 d . . . . .
H3 H 0.774682 -0.132740 0.239681 0.033 Uiso 1 1 calc R U . . .
C34 C 0.28887(14) 0.56309(12) 0.06391(9) 0.0282(3) Uani 1 1 d . . . . .
H34A H 0.280059 0.486175 0.080318 0.042 Uiso 1 1 calc R U . . .
H34B H 0.366771 0.559016 0.011832 0.042 Uiso 1 1 calc R U . . .
H34C H 0.204515 0.609972 0.049471 0.042 Uiso 1 1 calc R U . . .
C18 C 0.05802(13) 0.17648(12) 0.50351(9) 0.0275(3) Uani 1 1 d . . . . .
H18A H 0.067781 0.117045 0.461572 0.041 Uiso 1 1 calc R U . . .
H18B H -0.039631 0.212273 0.529536 0.041 Uiso 1 1 calc R U . . .
H18C H 0.102374 0.142461 0.551077 0.041 Uiso 1 1 calc R U . . .
C35 C 0.32696(14) 0.73630(11) 0.11555(10) 0.0286(3) Uani 1 1 d . . . . .
H35A H 0.242915 0.782696 0.100446 0.043 Uiso 1 1 calc R U . . .
H35B H 0.405255 0.731321 0.063596 0.043 Uiso 1 1 calc R U . . .
H35C H 0.341766 0.771539 0.165272 0.043 Uiso 1 1 calc R U . . .
C12 C 0.57980(15) 0.29584(13) 0.63027(9) 0.0302(3) Uani 1 1 d . . . . .
H12 H 0.557539 0.285129 0.693113 0.036 Uiso 1 1 calc R U . . .
C19 C 0.12124(14) 0.35372(12) 0.52181(10) 0.0301(3) Uani 1 1 d . . . . .
H19A H 0.167290 0.314209 0.567236 0.045 Uiso 1 1 calc R U . . .
H19B H 0.025361 0.392310 0.550403 0.045 Uiso 1 1 calc R U . . .
H19C H 0.167834 0.410048 0.491135 0.045 Uiso 1 1 calc R U . . .
C11 C 0.61405(14) 0.39436(12) 0.59472(10) 0.0298(3) Uani 1 1 d . . . . .
H11 H 0.616356 0.450208 0.633033 0.036 Uiso 1 1 calc R U . . .
C39 C 0.80655(15) 0.65433(13) 0.11383(10) 0.0321(3) Uani 1 1 d . . . . .
H39A H 0.799717 0.641667 0.053899 0.048 Uiso 1 1 calc R U . . .
H39B H 0.890836 0.676251 0.109394 0.048 Uiso 1 1 calc R U . . .
H39C H 0.726931 0.715311 0.143106 0.048 Uiso 1 1 calc R U . . .
C40 C 0.81329(15) 0.56792(15) 0.26383(10) 0.0343(3) Uani 1 1 d . . . . .
H40A H 0.728926 0.625355 0.292084 0.051 Uiso 1 1 calc R U . . .
H40B H 0.892817 0.595973 0.261220 0.051 Uiso 1 1 calc R U . . .
H40C H 0.820245 0.497304 0.298793 0.051 Uiso 1 1 calc R U . . .
C5 C 0.96478(14) 0.01760(13) 0.28280(10) 0.0336(3) Uani 1 1 d . . . . .
H5 H 1.056846 0.022287 0.266001 0.040 Uiso 1 1 calc R U . . .
C38 C 0.94174(14) 0.45350(13) 0.12515(11) 0.0344(3) Uani 1 1 d . . . . .
H38A H 0.950568 0.384860 0.162496 0.052 Uiso 1 1 calc R U . . .
H38B H 1.021323 0.482801 0.119199 0.052 Uiso 1 1 calc R U . . .
H38C H 0.937387 0.434770 0.065992 0.052 Uiso 1 1 calc R U . . .
C31 C 0.38851(16) -0.00309(12) 0.16564(9) 0.0320(3) Uani 1 1 d . . . . .
H31A H 0.419271 -0.038337 0.106508 0.048 Uiso 1 1 calc R U . . .
H31B H 0.292940 -0.003030 0.192521 0.048 Uiso 1 1 calc R U . . .
H31C H 0.446552 -0.046448 0.203684 0.048 Uiso 1 1 calc R U . . .
C4 C 0.93052(15) -0.06610(13) 0.24400(10) 0.0344(3) Uani 1 1 d . . . . .
H4 H 0.999790 -0.117175 0.201846 0.041 Uiso 1 1 calc R U . . .
C30 C 0.54872(18) 0.11509(16) 0.10842(10) 0.0415(4) Uani 1 1 d . . . . .
H30A H 0.609457 0.074019 0.145591 0.062 Uiso 1 1 calc R U . . .
H30B H 0.557720 0.192803 0.097688 0.062 Uiso 1 1 calc R U . . .
H30C H 0.574245 0.075601 0.051306 0.062 Uiso 1 1 calc R U . . .
C32 C 0.3036(2) 0.18858(15) 0.10084(12) 0.0522(5) Uani 1 1 d . . . . .
H32A H 0.326474 0.151643 0.042889 0.078 Uiso 1 1 calc R U . . .
H32B H 0.314915 0.265730 0.091740 0.078 Uiso 1 1 calc R U . . .
H32C H 0.208262 0.192661 0.132125 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C23 1.3735(14) . ?
O3 C22 1.4385(14) . ?
O2 C28 1.3850(13) . ?
O2 C22 1.4319(13) . ?
O1 C22 1.3924(15) . ?
O1 C15 1.4524(13) . ?
N1 C1 1.3805(15) . ?
N1 C8 1.4323(15) . ?
N1 C7 1.3829(16) . ?
N2 C1 1.3119(16) . ?
N2 C2 1.3880(16) . ?
C1 C14 1.4974(16) . ?
C27 C28 1.3845(16) . ?
C27 C26 1.4112(16) . ?
C27 C33 1.5309(15) . ?
C28 C23 1.3820(16) . ?
C8 C9 1.3879(17) . ?
C8 C13 1.3883(18) . ?
C23 C24 1.3739(16) . ?
C26 H26 0.9500 . ?
C26 C25 1.3987(17) . ?
C22 C21 1.5095(15) . ?
C21 C20 1.3265(17) . ?
C21 C29 1.5163(17) . ?
C20 H20 0.9500 . ?
C20 C15 1.4994(16) . ?
C7 C2 1.4032(17) . ?
C7 C6 1.3937(17) . ?
C2 C3 1.3954(18) . ?
C15 C14 1.5535(15) . ?
C15 C16 1.5593(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C25 C24 1.4044(17) . ?
C25 C37 1.5357(15) . ?
C24 H24 0.9500 . ?
C33 C36 1.5369(17) . ?
C33 C34 1.5392(17) . ?
C33 C35 1.5297(16) . ?
C16 C17 1.5403(16) . ?
C16 C18 1.5367(16) . ?
C16 C19 1.5360(18) . ?
C37 C39 1.5314(18) . ?
C37 C40 1.5389(18) . ?
C37 C38 1.5366(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.3906(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.3905(19) . ?
C29 C31 1.5300(17) . ?
C29 C30 1.539(2) . ?
C29 C32 1.5276(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.388(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.385(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.389(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 H11 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.401(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C4 H4 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C23 O3 C22 105.80(8) . . ?
C28 O2 C22 106.09(8) . . ?
C22 O1 C15 110.39(8) . . ?
C1 N1 C8 129.72(10) . . ?
C1 N1 C7 106.29(10) . . ?
C7 N1 C8 123.86(10) . . ?
C1 N2 C2 105.40(10) . . ?
N1 C1 C14 123.01(11) . . ?
N2 C1 N1 112.93(10) . . ?
N2 C1 C14 123.99(10) . . ?
C28 C27 C26 114.25(10) . . ?
C28 C27 C33 121.83(10) . . ?
C26 C27 C33 123.91(10) . . ?
C27 C28 O2 128.79(10) . . ?
C23 C28 O2 108.59(10) . . ?
C23 C28 C27 122.62(10) . . ?
C9 C8 N1 119.13(11) . . ?
C9 C8 C13 120.95(11) . . ?
C13 C8 N1 119.81(11) . . ?
O3 C23 C28 109.78(10) . . ?
O3 C23 C24 127.44(11) . . ?
C24 C23 C28 122.78(11) . . ?
C27 C26 H26 118.0 . . ?
C25 C26 C27 124.08(11) . . ?
C25 C26 H26 118.0 . . ?
O3 C22 C21 112.80(10) . . ?
O2 C22 O3 105.73(8) . . ?
O2 C22 C21 113.51(9) . . ?
O1 C22 O3 108.50(9) . . ?
O1 C22 O2 109.01(9) . . ?
O1 C22 C21 107.17(9) . . ?
C22 C21 C29 124.11(10) . . ?
C20 C21 C22 106.82(10) . . ?
C20 C21 C29 129.04(11) . . ?
C21 C20 H20 123.8 . . ?
C21 C20 C15 112.42(10) . . ?
C15 C20 H20 123.8 . . ?
N1 C7 C2 105.62(10) . . ?
N1 C7 C6 131.90(12) . . ?
C6 C7 C2 122.47(12) . . ?
N2 C2 C7 109.74(11) . . ?
N2 C2 C3 130.31(12) . . ?
C3 C2 C7 119.95(12) . . ?
O1 C15 C20 102.77(9) . . ?
O1 C15 C14 107.99(9) . . ?
O1 C15 C16 108.20(9) . . ?
C20 C15 C14 110.87(10) . . ?
C20 C15 C16 114.29(9) . . ?
C14 C15 C16 112.09(9) . . ?
C1 C14 C15 112.21(9) . . ?
C1 C14 H14A 109.2 . . ?
C1 C14 H14B 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C26 C25 C24 119.06(10) . . ?
C26 C25 C37 122.04(11) . . ?
C24 C25 C37 118.77(11) . . ?
C23 C24 C25 117.20(11) . . ?
C23 C24 H24 121.4 . . ?
C25 C24 H24 121.4 . . ?
C27 C33 C36 110.14(9) . . ?
C27 C33 C34 108.50(10) . . ?
C36 C33 C34 109.81(10) . . ?
C35 C33 C27 111.62(9) . . ?
C35 C33 C36 108.07(10) . . ?
C35 C33 C34 108.67(10) . . ?
C17 C16 C15 108.96(10) . . ?
C18 C16 C15 110.45(10) . . ?
C18 C16 C17 109.39(10) . . ?
C19 C16 C15 110.85(10) . . ?
C19 C16 C17 108.32(10) . . ?
C19 C16 C18 108.84(11) . . ?
C25 C37 C40 108.25(10) . . ?
C25 C37 C38 110.20(11) . . ?
C39 C37 C25 112.35(10) . . ?
C39 C37 C40 108.65(12) . . ?
C39 C37 C38 108.15(11) . . ?
C38 C37 C40 109.20(12) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.52(12) . . ?
C10 C9 H9 120.2 . . ?
C8 C13 H13 120.6 . . ?
C8 C13 C12 118.83(12) . . ?
C12 C13 H13 120.6 . . ?
C21 C29 C31 109.34(10) . . ?
C21 C29 C30 111.20(10) . . ?
C21 C29 C32 109.94(12) . . ?
C31 C29 C30 107.30(12) . . ?
C32 C29 C31 109.49(12) . . ?
C32 C29 C30 109.53(14) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.17(12) . . ?
C11 C10 H10 119.9 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 C6 H6 121.7 . . ?
C5 C6 C7 116.55(13) . . ?
C5 C6 H6 121.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.09(13) . . ?
C4 C3 H3 121.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.76(12) . . ?
C11 C12 H12 119.6 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C11 C12 119.75(12) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.74(13) . . ?
C4 C5 H5 119.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C4 C5 121.19(13) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
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 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O3 C23 C24 C25 -178.55(11) . . . . ?
O3 C22 C21 C20 115.92(11) . . . . ?
O3 C22 C21 C29 -62.31(14) . . . . ?
O2 C28 C23 O3 -0.54(13) . . . . ?
O2 C28 C23 C24 179.99(11) . . . . ?
O2 C22 C21 C20 -123.84(11) . . . . ?
O2 C22 C21 C29 57.93(15) . . . . ?
O1 C22 C21 C20 -3.43(12) . . . . ?
O1 C22 C21 C29 178.34(10) . . . . ?
O1 C15 C14 C1 -55.95(13) . . . . ?
O1 C15 C16 C17 61.71(12) . . . . ?
O1 C15 C16 C18 -178.11(9) . . . . ?
O1 C15 C16 C19 -57.39(12) . . . . ?
N1 C1 C14 C15 104.79(12) . . . . ?
N1 C8 C9 C10 -175.53(11) . . . . ?
N1 C8 C13 C12 176.40(11) . . . . ?
N1 C7 C2 N2 0.67(12) . . . . ?
N1 C7 C2 C3 -179.14(11) . . . . ?
N1 C7 C6 C5 179.56(13) . . . . ?
N2 C1 C14 C15 -71.97(14) . . . . ?
N2 C2 C3 C4 179.70(12) . . . . ?
C1 N1 C8 C9 -121.07(13) . . . . ?
C1 N1 C8 C13 62.74(16) . . . . ?
C1 N1 C7 C2 -1.22(12) . . . . ?
C1 N1 C7 C6 179.39(13) . . . . ?
C1 N2 C2 C7 0.19(12) . . . . ?
C1 N2 C2 C3 179.97(12) . . . . ?
C27 C28 C23 O3 179.48(10) . . . . ?
C27 C28 C23 C24 0.00(19) . . . . ?
C27 C26 C25 C24 0.96(18) . . . . ?
C27 C26 C25 C37 -174.90(11) . . . . ?
C28 O2 C22 O3 -19.55(11) . . . . ?
C28 O2 C22 O1 96.92(10) . . . . ?
C28 O2 C22 C21 -143.72(10) . . . . ?
C28 C27 C26 C25 -0.13(17) . . . . ?
C28 C27 C33 C36 54.63(15) . . . . ?
C28 C27 C33 C34 -65.60(14) . . . . ?
C28 C27 C33 C35 174.68(11) . . . . ?
C28 C23 C24 C25 0.82(18) . . . . ?
C8 N1 C1 N2 -174.47(10) . . . . ?
C8 N1 C1 C14 8.44(18) . . . . ?
C8 N1 C7 C2 175.00(10) . . . . ?
C8 N1 C7 C6 -4.4(2) . . . . ?
C8 C9 C10 C11 -0.79(19) . . . . ?
C8 C13 C12 C11 -1.0(2) . . . . ?
C23 O3 C22 O2 19.18(11) . . . . ?
C23 O3 C22 O1 -97.63(10) . . . . ?
C23 O3 C22 C21 143.79(10) . . . . ?
C26 C27 C28 O2 179.66(11) . . . . ?
C26 C27 C28 C23 -0.36(17) . . . . ?
C26 C27 C33 C36 -126.26(12) . . . . ?
C26 C27 C33 C34 113.51(12) . . . . ?
C26 C27 C33 C35 -6.21(16) . . . . ?
C26 C25 C24 C23 -1.26(17) . . . . ?
C26 C25 C37 C39 -16.67(17) . . . . ?
C26 C25 C37 C40 103.30(14) . . . . ?
C26 C25 C37 C38 -137.34(12) . . . . ?
C22 O3 C23 C28 -11.78(12) . . . . ?
C22 O3 C23 C24 167.67(12) . . . . ?
C22 O2 C28 C27 -167.32(12) . . . . ?
C22 O2 C28 C23 12.70(12) . . . . ?
C22 O1 C15 C20 -6.54(11) . . . . ?
C22 O1 C15 C14 110.70(10) . . . . ?
C22 O1 C15 C16 -127.77(10) . . . . ?
C22 C21 C20 C15 -0.75(13) . . . . ?
C22 C21 C29 C31 160.68(11) . . . . ?
C22 C21 C29 C30 42.38(16) . . . . ?
C22 C21 C29 C32 -79.10(16) . . . . ?
C21 C20 C15 O1 4.40(12) . . . . ?
C21 C20 C15 C14 -110.77(11) . . . . ?
C21 C20 C15 C16 121.38(11) . . . . ?
C20 C21 C29 C31 -17.14(18) . . . . ?
C20 C21 C29 C30 -135.44(14) . . . . ?
C20 C21 C29 C32 103.08(16) . . . . ?
C20 C15 C14 C1 55.92(13) . . . . ?
C20 C15 C16 C17 -52.10(13) . . . . ?
C20 C15 C16 C18 68.08(12) . . . . ?
C20 C15 C16 C19 -171.20(10) . . . . ?
C7 N1 C1 N2 1.46(13) . . . . ?
C7 N1 C1 C14 -175.63(10) . . . . ?
C7 N1 C8 C9 63.64(15) . . . . ?
C7 N1 C8 C13 -112.55(13) . . . . ?
C7 C2 C3 C4 -0.54(18) . . . . ?
C7 C6 C5 C4 -0.6(2) . . . . ?
C2 N2 C1 N1 -1.02(12) . . . . ?
C2 N2 C1 C14 176.04(10) . . . . ?
C2 C7 C6 C5 0.27(18) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C15 O1 C22 O3 -115.72(9) . . . . ?
C15 O1 C22 O2 129.60(9) . . . . ?
C15 O1 C22 C21 6.36(11) . . . . ?
C14 C15 C16 C17 -179.32(9) . . . . ?
C14 C15 C16 C18 -59.15(13) . . . . ?
C14 C15 C16 C19 61.57(13) . . . . ?
C24 C25 C37 C39 167.46(11) . . . . ?
C24 C25 C37 C40 -72.57(15) . . . . ?
C24 C25 C37 C38 46.79(15) . . . . ?
C33 C27 C28 O2 -1.15(19) . . . . ?
C33 C27 C28 C23 178.83(11) . . . . ?
C33 C27 C26 C25 -179.30(11) . . . . ?
C16 C15 C14 C1 -175.04(10) . . . . ?
C37 C25 C24 C23 174.74(11) . . . . ?
C9 C8 C13 C12 0.28(19) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C13 C8 C9 C10 0.61(18) . . . . ?
C13 C12 C11 C10 0.8(2) . . . . ?
C29 C21 C20 C15 177.36(11) . . . . ?
C6 C7 C2 N2 -179.87(11) . . . . ?
C6 C7 C2 C3 0.32(18) . . . . ?
C6 C5 C4 C3 0.4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 178.5 34.6 ?
2 0.157 -0.070 0.394 8.5 0.0 ?
3 0.843 0.070 0.606 8.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.775
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_mcuhf_1_100_autored
_database_code_depnum_ccdc_archive 'CCDC 2212831'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C45 H46 Cu F6 N4 O4'
_chemical_formula_sum            'C45 H46 Cu F6 N4 O4'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         884.40
_exptl_crystal_recrystallization_method 'from toluene'
_chemical_melting_point          >573
_exptl_crystal_description       block
_exptl_crystal_colour            'dark violet'
_diffrn_ambient_temperature      100.00(10)
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'
Cu Cu -1.9646 0.5888 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1926(2)
_cell_length_b                   12.9957(2)
_cell_length_c                   16.3508(3)
_cell_angle_alpha                69.645(2)
_cell_angle_beta                 88.219(2)
_cell_angle_gamma                89.750(2)
_cell_volume                     2228.67(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29219
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9780
_cell_measurement_theta_min      4.8290
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             918
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 -9 0.0707
1 -2 -10 0.0722
-3 2 10 0.0907
4 -4 -8 0.0739
-4 3 8 0.0908
-7 3 2 0.0877
-6 3 -1 0.0978
7 -3 2 0.0760
-2 -8 -5 0.1527
6 -2 5 0.0812
-5 1 -7 0.0872
3 -2 8 0.0802
0 -1 9 0.0809
-4 -7 -2 0.1464
1 -2 -10 0.0723
3 -2 -10 0.0739
-4 1 9 0.0875
-6 -1 4 0.0918
3 7 6 0.1159
-6 3 5 0.0855
6 -3 -5 0.0742
-7 -1 -2 0.0772
7 -2 -1 0.0715
-7 0 -4 0.0722

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.159
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.420
_diffrn_reflns_theta_min         3.628
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  17.00   1.00    1.00    --  -42.10 103.00-117.00  102
  2  ω      5.00  85.00   1.00    1.00    --   42.10-103.00 140.00   80
  3  ω    101.00 178.00   1.00    2.31    --  112.00 103.00-117.00   77
  4  ω     33.00 111.00   1.00    2.31    --  112.00-103.00 140.00   78
  5  ω    -67.00  32.00   1.00    1.00    --  -42.10  38.00 150.00   99
  6  ω   -116.00 -18.00   1.00    1.00    --  -42.10 -38.00 -30.00   98
  7  ω     23.00  98.00   1.00    1.00    --   42.10-125.00 -30.00   75
  8  ω     18.00 116.00   1.00    1.00    --   42.10  38.00-120.00   98
  9  ω     36.00 113.00   1.00    2.31    --  112.00-111.00-180.00   77
 10  ω     83.00 178.00   1.00    2.31    --  112.00  61.00 -60.00   95
 11  ω     30.00 110.00   1.00    2.31    --  112.00 -95.00-150.00   80
 12  ω     40.00 141.00   1.00    2.31    --  112.00 -61.00 -90.00  101
 13  ω     86.00 178.00   1.00    2.31    --  112.00  45.00   0.00   92
 14  ω     36.00 113.00   1.00    2.31    --  112.00-111.00-120.00   77
 15  ω     84.00 178.00   1.00    2.31    --  112.00  30.00  60.00   94
 16  ω     36.00 113.00   1.00    2.31    --  112.00-111.00 -30.00   77
 17  ω     40.00 141.00   1.00    2.31    --  112.00 -61.00 150.00  101
 18  ω     84.00 178.00   1.00    2.31    --  112.00  30.00 150.00   94
 19  ω     36.00 113.00   1.00    2.31    --  112.00-111.00 -60.00   77
 20  ω     84.00 178.00   1.00    2.31    --  112.00  30.00 120.00   94
 21  ω     36.00 113.00   1.00    2.31    --  112.00-111.00 150.00   77
 22  ω     57.00 150.00   1.00    2.31    --  112.00 178.00 150.00   93
 23  ω     36.00 113.00   1.00    2.31    --  112.00-111.00  90.00   77
 24  ω     59.00 178.00   1.00    2.31    --  112.00  15.00 -60.00  119
 25  ω    106.00 132.00   1.00    2.31    --  112.00 -88.00  91.45   26
 26  ω     74.00 109.00   1.00    2.31    --  112.00-111.00-150.00   35
 27  ω     36.00  62.00   1.00    2.31    --  112.00 -30.00 -90.00   26
 28  ω     84.00 110.00   1.00    2.31    --  112.00 -30.00 -90.00   26
 29  ω     53.00  79.00   1.00    2.31    --  112.00-111.00   0.00   26
 30  ω     80.00 109.00   1.00    2.31    --  112.00-111.00   0.00   29
 31  ω     30.00  55.00   1.00    2.31    --  112.00 -15.00 150.00   25
 32  ω    146.00 175.00   1.00    2.31    --  112.00  30.00  90.00   29
 33  ω    137.00 177.00   1.00    2.31    --  112.00 111.00 -90.00   40
 34  ω     89.00 131.00   1.00    2.31    --  112.00 -15.00 150.00   42
 35  ω     40.00  83.00   1.00    2.31    --  112.00 -61.00-120.00   43
 36  ω    116.00 141.00   1.00    2.31    --  112.00 -61.00-120.00   25
 37  ω     39.00  76.00   1.00    2.31    --  112.00 -77.00  60.00   37
 38  ω     42.00  80.00   1.00    2.31    --  112.00-111.00 -90.00   38
 39  ω     87.00 112.00   1.00    2.31    --  112.00-111.00 -90.00   25
 40  ω    102.00 142.00   1.00    2.31    --  112.00  30.00  90.00   40
 41  ω    106.00 177.00   1.00    2.31    --  112.00  15.00  30.00   71
 42  ω     34.00  59.00   1.00    2.31    --  112.00 -95.00-120.00   25
 43  ω     77.00 107.00   1.00    2.31    --  112.00 -95.00-120.00   30
 44  ω     69.00 104.00   1.00    2.31    --  112.00-111.00 120.00   35
 45  ω     40.00  92.00   1.00    2.31    --  112.00 -45.00  60.00   52
 46  ω     44.00 127.00   1.00    2.31    --  112.00 -47.00-116.87   83
 47  ω     40.00 119.00   1.00    2.31    --  112.00 -61.00  60.00   79
 48  ω     71.00 112.00   1.00    2.31    --  112.00-111.00  30.00   41
 49  ω    100.00 153.00   1.00    2.31    --  112.00 111.00  90.00   53
 50  ω    120.00 146.00   1.00    2.31    --  112.00 178.00  60.00   26
 51  ω     68.00  94.00   1.00    2.31    --  112.00 -50.00 174.28   26
 52  ω     99.00 132.00   1.00    2.31    --  112.00 -71.00 -76.27   33
 53  ω     89.00 115.00   1.00    2.31    --  112.00 -77.00   0.00   26
 54  ω    118.00 178.00   1.00    2.31    --  112.00  59.00 164.37   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8801
_reflns_number_total             9301
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.104
_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)+(0.0553P)²+2.3840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1255
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C13(H13), C11(H11), C4(H4), C7(H7), C30(H30), C3(H3), C2(H2),
 C1(H1), C43(H43)
1.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C21(H21A,H21B,
 H21C), C38(H38A,H38B,H38C), C24(H24A,H24B,H24C), C39(H39A,H39B,H39C), C26(H26A,
 H26B,H26C), C40(H40A,H40B,H40C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.72980(3) 0.27450(2) 0.62168(2) 0.01820(9) Uani 1 1 d . . . . .
O1 O 0.85354(13) 0.57230(11) 0.21847(9) 0.0196(3) Uani 1 1 d . . . . .
F3 F 0.90065(15) 0.08343(13) 0.94570(9) 0.0406(3) Uani 1 1 d . . . . .
F1 F 1.02773(13) 0.12717(13) 0.83791(10) 0.0417(3) Uani 1 1 d . . . . .
O4 O 0.85924(13) 0.21363(11) 0.72837(9) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.68188(13) 0.12635(11) 0.63607(9) 0.0217(3) Uani 1 1 d . . . . .
F2 F 0.91690(15) -0.01590(11) 0.86481(10) 0.0397(3) Uani 1 1 d . . . . .
O3 O 0.61293(13) 0.27295(12) 0.71605(9) 0.0233(3) Uani 1 1 d . . . . .
F5 F 0.48231(15) 0.12268(16) 0.91767(10) 0.0481(4) Uani 1 1 d . . . . .
F6 F 0.42653(15) 0.27209(16) 0.82169(12) 0.0539(4) Uani 1 1 d . . . . .
N1 N 0.79439(15) 0.42968(13) 0.57636(10) 0.0179(3) Uani 1 1 d . . . . .
F4 F 0.42102(16) 0.1212(2) 0.79509(13) 0.0629(6) Uani 1 1 d . . . . .
N2 N 0.90606(15) 0.63286(13) 0.48396(11) 0.0191(3) Uani 1 1 d . . . . .
N4 N 0.76711(14) 0.28320(13) 0.50095(10) 0.0172(3) Uani 1 1 d . . . . .
N3 N 0.73954(15) 0.37044(13) 0.31054(11) 0.0193(3) Uani 1 1 d . . . . .
C6 C 0.86981(17) 0.56674(15) 0.44316(12) 0.0178(4) Uani 1 1 d . . . . .
C17 C 0.81691(16) 0.46114(15) 0.49126(12) 0.0164(3) Uani 1 1 d . . . . .
C15 C 0.79182(17) 0.42638(15) 0.35194(12) 0.0174(3) Uani 1 1 d . . . . .
C32 C 0.80664(17) 0.15352(16) 0.42078(12) 0.0185(4) Uani 1 1 d . . . . .
H32 H 0.839264 0.208609 0.370148 0.023(6) Uiso 1 1 calc R . . . .
C31 C 0.80531(17) 0.04682(16) 0.42528(12) 0.0186(4) Uani 1 1 d . . . . .
C16 C 0.79303(17) 0.38365(15) 0.44691(12) 0.0171(3) Uani 1 1 d . . . . .
C8 C 0.84430(17) 0.53513(15) 0.30742(12) 0.0174(4) Uani 1 1 d . . . . .
C18 C 0.82617(17) 0.49822(15) 0.61945(13) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.68761(18) 0.35386(16) 0.17541(13) 0.0203(4) Uani 1 1 d . . . . .
H13 H 0.646321 0.287697 0.207453 0.028(7) Uiso 1 1 calc R . . . .
C10 C 0.81021(17) 0.55207(15) 0.08195(12) 0.0184(4) Uani 1 1 d . . . . .
C27 C 0.75963(17) 0.18295(15) 0.49121(12) 0.0173(4) Uani 1 1 d . . . . .
C11 C 0.75408(17) 0.48741(16) 0.04080(12) 0.0195(4) Uani 1 1 d . . . . .
H11 H 0.758264 0.511921 -0.021153 0.016(5) Uiso 1 1 calc R . . . .
C12 C 0.69238(17) 0.38923(16) 0.08510(13) 0.0198(4) Uani 1 1 d . . . . .
C28 C 0.71108(17) 0.10019(16) 0.56899(12) 0.0186(4) Uani 1 1 d . . . . .
C9 C 0.80191(17) 0.51252(15) 0.17295(12) 0.0174(4) Uani 1 1 d . . . . .
C14 C 0.74239(17) 0.41375(15) 0.22001(12) 0.0188(4) Uani 1 1 d . . . . .
C4 C 0.92734(18) 0.66620(16) 0.61750(13) 0.0213(4) Uani 1 1 d . . . . .
H4 H 0.968512 0.732894 0.586728 0.028(7) Uiso 1 1 calc R . . . .
C44 C 0.82277(19) 0.15577(16) 0.80205(13) 0.0220(4) Uani 1 1 d . . . . .
C7 C 0.88437(18) 0.60075(15) 0.34979(12) 0.0196(4) Uani 1 1 d . . . . .
H7 H 0.921934 0.668954 0.317861 0.022(6) Uiso 1 1 calc R . . . .
C30 C 0.74658(17) -0.03280(15) 0.49953(13) 0.0197(4) Uani 1 1 d . . . . .
H30 H 0.740735 -0.106010 0.500223 0.025(6) Uiso 1 1 calc R . . . .
C29 C 0.69827(17) -0.01034(15) 0.56961(13) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.88631(17) 0.59914(15) 0.57176(12) 0.0185(4) Uani 1 1 d . . . . .
C19 C 0.87471(18) 0.66019(16) 0.02964(12) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.90787(19) 0.63526(16) 0.70571(13) 0.0227(4) Uani 1 1 d . . . . .
H3 H 0.937301 0.679757 0.736140 0.027(7) Uiso 1 1 calc R . . . .
C23 C 0.62931(19) 0.32166(17) 0.03836(13) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.84435(19) 0.53767(17) 0.75195(13) 0.0230(4) Uani 1 1 d . . . . .
H2 H 0.829519 0.518421 0.812988 0.019(6) Uiso 1 1 calc R . . . .
C33 C 0.86624(18) 0.00928(16) 0.35514(13) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.81099(19) 0.75653(16) 0.04632(13) 0.0229(4) Uani 1 1 d . . . . .
H20A H 0.852145 0.825361 0.012698 0.026(6) Uiso 1 1 calc R . . . .
H20B H 0.812263 0.745848 0.108648 0.023(6) Uiso 1 1 calc R . . . .
H20C H 0.727984 0.759720 0.028252 0.024(6) Uiso 1 1 calc R . . . .
C1 C 0.80351(18) 0.46986(16) 0.70999(13) 0.0217(4) Uani 1 1 d . . . . .
H1 H 0.760489 0.404606 0.741765 0.033(7) Uiso 1 1 calc R . . . .
C25 C 0.6494(2) 0.36911(19) -0.06093(14) 0.0287(5) Uani 1 1 d . . . . .
H25A H 0.605999 0.324433 -0.087855 0.032(7) Uiso 1 1 calc R . . . .
H25B H 0.734966 0.368573 -0.075389 0.035(7) Uiso 1 1 calc R . . . .
H25C H 0.620041 0.444668 -0.083033 0.031(7) Uiso 1 1 calc R . . . .
C42 C 0.61071(19) 0.20030(17) 0.79063(13) 0.0238(4) Uani 1 1 d . . . . .
C45 C 0.9188(2) 0.08771(18) 0.86359(14) 0.0278(4) Uani 1 1 d . . . . .
C22 C 0.8753(2) 0.68208(17) -0.06912(13) 0.0267(4) Uani 1 1 d . . . . .
H22A H 0.792937 0.683853 -0.088110 0.034(7) Uiso 1 1 calc R . . . .
H22B H 0.919074 0.623537 -0.081725 0.030(7) Uiso 1 1 calc R . . . .
H22C H 0.914444 0.752802 -0.100427 0.038(8) Uiso 1 1 calc R . . . .
C43 C 0.7047(2) 0.14127(18) 0.83717(13) 0.0265(4) Uani 1 1 d . . . . .
H43 H 0.689457 0.089719 0.894133 0.024(6) Uiso 1 1 calc R . . . .
C37 C 0.63588(18) -0.09722(16) 0.64798(13) 0.0214(4) Uani 1 1 d . . . . .
C21 C 1.00575(18) 0.65603(17) 0.05559(14) 0.0237(4) Uani 1 1 d . . . . .
H21A H 1.046239 0.724642 0.020583 0.037(8) Uiso 1 1 calc R . . . .
H21B H 1.045522 0.594204 0.045153 0.035(7) Uiso 1 1 calc R . . . .
H21C H 1.009152 0.646589 0.117603 0.018(6) Uiso 1 1 calc R . . . .
C38 C 0.51120(19) -0.05695(17) 0.66439(15) 0.0260(4) Uani 1 1 d . . . . .
H38A H 0.519000 0.011450 0.676449 0.023(6) Uiso 1 1 calc R . . . .
H38B H 0.471779 -0.112775 0.714574 0.029(7) Uiso 1 1 calc R . . . .
H38C H 0.463293 -0.043852 0.612610 0.036(7) Uiso 1 1 calc R . . . .
C24 C 0.4945(2) 0.3201(2) 0.05908(16) 0.0320(5) Uani 1 1 d . . . . .
H24A H 0.463895 0.395207 0.037432 0.049(9) Uiso 1 1 calc R . . . .
H24B H 0.479968 0.288344 0.122359 0.028(7) Uiso 1 1 calc R . . . .
H24C H 0.453624 0.275651 0.030681 0.040(8) Uiso 1 1 calc R . . . .
C39 C 0.7120(2) -0.11893(18) 0.72878(14) 0.0274(4) Uani 1 1 d . . . . .
H39A H 0.791937 -0.142585 0.717009 0.042(8) Uiso 1 1 calc R . . . .
H39B H 0.674049 -0.176586 0.778514 0.035(7) Uiso 1 1 calc R . . . .
H39C H 0.718527 -0.051472 0.742374 0.036(7) Uiso 1 1 calc R . . . .
C26 C 0.6761(2) 0.20309(18) 0.07118(15) 0.0289(5) Uani 1 1 d . . . . .
H26A H 0.637416 0.160825 0.039958 0.040(8) Uiso 1 1 calc R . . . .
H26B H 0.657791 0.169231 0.133881 0.031(7) Uiso 1 1 calc R . . . .
H26C H 0.762781 0.203745 0.060597 0.051(9) Uiso 1 1 calc R . . . .
C40 C 0.6182(2) -0.20539(17) 0.63168(16) 0.0297(5) Uani 1 1 d . . . . .
H40A H 0.571732 -0.191888 0.579187 0.028(7) Uiso 1 1 calc R . . . .
H40B H 0.575288 -0.257981 0.681919 0.034(7) Uiso 1 1 calc R . . . .
H40C H 0.696327 -0.235415 0.623531 0.041(8) Uiso 1 1 calc R . . . .
C41 C 0.4844(2) 0.1772(2) 0.83249(15) 0.0332(5) Uani 1 1 d . . . . .
C34 C 0.9717(2) -0.0644(2) 0.39561(16) 0.0327(5) Uani 1 1 d . . . . .
H34A H 1.027095 -0.023979 0.418798 0.047(9) Uiso 1 1 calc R . . . .
H34B H 1.013407 -0.086676 0.350895 0.042(8) Uiso 1 1 calc R . . . .
H34C H 0.942139 -0.129791 0.443015 0.047(9) Uiso 1 1 calc R . . . .
C36 C 0.9149(3) 0.1065(2) 0.27796(16) 0.0397(6) Uani 1 1 d . . . . .
H36A H 0.849669 0.157144 0.252981 0.055(10) Uiso 1 1 calc R . . . .
H36B H 0.949896 0.079845 0.233429 0.038(8) Uiso 1 1 calc R . . . .
H36C H 0.976390 0.144887 0.298034 0.054(10) Uiso 1 1 calc R . . . .
C35 C 0.7794(2) -0.0545(3) 0.32001(19) 0.0437(7) Uani 1 1 d . . . . .
H35A H 0.748418 -0.118428 0.368162 0.061(11) Uiso 1 1 calc R . . . .
H35B H 0.821149 -0.079090 0.276594 0.051(9) Uiso 1 1 calc R . . . .
H35C H 0.712842 -0.006934 0.292746 0.067(12) Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O4 2.2260(14) . ?
Cu O2 1.9328(14) . ?
Cu O3 1.9863(14) . ?
Cu N1 2.0195(16) . ?
Cu N4 1.9693(16) . ?
O1 C8 1.364(2) . ?
O1 C9 1.387(2) . ?
F3 C45 1.333(3) . ?
F1 C45 1.322(3) . ?
O4 C44 1.235(3) . ?
O2 C28 1.289(2) . ?
F2 C45 1.340(3) . ?
O3 C42 1.256(3) . ?
F5 C41 1.324(3) . ?
F6 C41 1.349(3) . ?
N1 C17 1.323(2) . ?
N1 C18 1.368(2) . ?
F4 C41 1.322(3) . ?
N2 C6 1.329(3) . ?
N2 C5 1.358(3) . ?
N4 C16 1.324(2) . ?
N4 C27 1.370(2) . ?
N3 C15 1.304(3) . ?
N3 C14 1.388(2) . ?
C6 C17 1.442(3) . ?
C6 C7 1.438(3) . ?
C17 C16 1.461(2) . ?
C15 C16 1.456(3) . ?
C15 C8 1.462(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.363(3) . ?
C32 C27 1.420(3) . ?
C31 C30 1.435(3) . ?
C31 C33 1.535(3) . ?
C8 C7 1.357(3) . ?
C18 C5 1.430(3) . ?
C18 C1 1.411(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(3) . ?
C13 C14 1.393(3) . ?
C10 C11 1.406(3) . ?
C10 C9 1.395(3) . ?
C10 C19 1.537(3) . ?
C27 C28 1.442(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(3) . ?
C12 C23 1.536(3) . ?
C28 C29 1.441(3) . ?
C9 C14 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(3) . ?
C4 C3 1.366(3) . ?
C44 C45 1.546(3) . ?
C44 C43 1.411(3) . ?
C7 H7 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.372(3) . ?
C29 C37 1.533(3) . ?
C19 C20 1.539(3) . ?
C19 C22 1.539(3) . ?
C19 C21 1.535(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.412(3) . ?
C23 C25 1.532(3) . ?
C23 C24 1.535(3) . ?
C23 C26 1.540(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.378(3) . ?
C33 C34 1.532(3) . ?
C33 C36 1.530(3) . ?
C33 C35 1.528(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 H1 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C42 C43 1.382(3) . ?
C42 C41 1.535(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C43 H43 0.9500 . ?
C37 C38 1.537(3) . ?
C37 C39 1.536(3) . ?
C37 C40 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O2 Cu O4 91.40(6) . . ?
O2 Cu O3 89.34(6) . . ?
O2 Cu N1 165.35(6) . . ?
O2 Cu N4 83.10(6) . . ?
O3 Cu O4 85.09(6) . . ?
O3 Cu N1 104.27(6) . . ?
N1 Cu O4 95.07(6) . . ?
N4 Cu O4 122.93(6) . . ?
N4 Cu O3 150.98(7) . . ?
N4 Cu N1 82.36(7) . . ?
C8 O1 C9 119.69(15) . . ?
C44 O4 Cu 119.31(14) . . ?
C28 O2 Cu 112.33(12) . . ?
C42 O3 Cu 123.39(14) . . ?
C17 N1 Cu 110.21(12) . . ?
C17 N1 C18 118.58(16) . . ?
C18 N1 Cu 130.92(13) . . ?
C6 N2 C5 117.40(16) . . ?
C16 N4 Cu 113.86(13) . . ?
C16 N4 C27 133.89(17) . . ?
C27 N4 Cu 112.25(12) . . ?
C15 N3 C14 117.68(16) . . ?
N2 C6 C17 120.92(17) . . ?
N2 C6 C7 119.48(17) . . ?
C7 C6 C17 119.59(17) . . ?
N1 C17 C6 121.59(17) . . ?
N1 C17 C16 118.37(16) . . ?
C6 C17 C16 119.95(17) . . ?
N3 C15 C16 119.83(17) . . ?
N3 C15 C8 122.76(17) . . ?
C16 C15 C8 117.30(16) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C27 120.50(18) . . ?
C27 C32 H32 119.8 . . ?
C32 C31 C30 118.18(18) . . ?
C32 C31 C33 122.39(17) . . ?
C30 C31 C33 119.41(17) . . ?
N4 C16 C17 113.56(16) . . ?
N4 C16 C15 128.63(17) . . ?
C15 C16 C17 117.64(16) . . ?
O1 C8 C15 118.05(16) . . ?
C7 C8 O1 118.41(17) . . ?
C7 C8 C15 123.54(17) . . ?
N1 C18 C5 119.01(17) . . ?
N1 C18 C1 121.29(17) . . ?
C1 C18 C5 119.67(17) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.05(18) . . ?
C14 C13 H13 119.5 . . ?
C11 C10 C19 121.92(17) . . ?
C9 C10 C11 115.69(17) . . ?
C9 C10 C19 122.38(17) . . ?
N4 C27 C32 127.29(17) . . ?
N4 C27 C28 111.70(16) . . ?
C32 C27 C28 120.48(17) . . ?
C10 C11 H11 117.8 . . ?
C12 C11 C10 124.35(18) . . ?
C12 C11 H11 117.8 . . ?
C13 C12 C11 117.33(17) . . ?
C13 C12 C23 119.44(17) . . ?
C11 C12 C23 123.22(17) . . ?
O2 C28 C27 119.53(17) . . ?
O2 C28 C29 121.86(17) . . ?
C29 C28 C27 118.61(17) . . ?
O1 C9 C10 119.27(16) . . ?
O1 C9 C14 118.88(16) . . ?
C10 C9 C14 121.85(17) . . ?
N3 C14 C13 117.94(17) . . ?
N3 C14 C9 122.31(17) . . ?
C13 C14 C9 119.71(17) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.22(18) . . ?
O4 C44 C45 115.77(19) . . ?
O4 C44 C43 128.8(2) . . ?
C43 C44 C45 115.43(18) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.80(17) . . ?
C8 C7 H7 120.1 . . ?
C31 C30 H30 117.8 . . ?
C29 C30 C31 124.42(18) . . ?
C29 C30 H30 117.8 . . ?
C28 C29 C37 119.58(17) . . ?
C30 C29 C28 117.20(17) . . ?
C30 C29 C37 123.20(17) . . ?
N2 C5 C18 122.24(17) . . ?
N2 C5 C4 118.72(17) . . ?
C4 C5 C18 119.04(18) . . ?
C10 C19 C20 109.68(16) . . ?
C10 C19 C22 111.76(16) . . ?
C20 C19 C22 107.97(16) . . ?
C21 C19 C10 110.42(16) . . ?
C21 C19 C20 109.98(16) . . ?
C21 C19 C22 106.97(17) . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.49(18) . . ?
C2 C3 H3 119.8 . . ?
C12 C23 C26 109.71(17) . . ?
C25 C23 C12 112.48(17) . . ?
C25 C23 C24 108.42(18) . . ?
C25 C23 C26 108.31(18) . . ?
C24 C23 C12 108.82(17) . . ?
C24 C23 C26 109.04(18) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 C3 121.08(19) . . ?
C1 C2 H2 119.5 . . ?
C34 C33 C31 108.60(16) . . ?
C36 C33 C31 111.71(17) . . ?
C36 C33 C34 107.93(19) . . ?
C35 C33 C31 111.26(17) . . ?
C35 C33 C34 109.3(2) . . ?
C35 C33 C36 107.9(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C1 H1 120.3 . . ?
C2 C1 C18 119.41(18) . . ?
C2 C1 H1 120.3 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C42 C43 128.7(2) . . ?
O3 C42 C41 113.0(2) . . ?
C43 C42 C41 118.3(2) . . ?
F3 C45 F2 107.02(18) . . ?
F3 C45 C44 112.47(18) . . ?
F1 C45 F3 107.82(19) . . ?
F1 C45 F2 107.44(19) . . ?
F1 C45 C44 111.97(18) . . ?
F2 C45 C44 109.87(18) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C44 C43 H43 119.2 . . ?
C42 C43 C44 121.55(19) . . ?
C42 C43 H43 119.2 . . ?
C29 C37 C38 109.84(16) . . ?
C29 C37 C39 109.19(16) . . ?
C29 C37 C40 111.59(17) . . ?
C39 C37 C38 110.18(18) . . ?
C40 C37 C38 107.09(17) . . ?
C40 C37 C39 108.92(17) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F5 C41 F6 105.9(2) . . ?
F5 C41 C42 114.0(2) . . ?
F6 C41 C42 110.5(2) . . ?
F4 C41 F5 108.3(2) . . ?
F4 C41 F6 107.4(2) . . ?
F4 C41 C42 110.50(19) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Cu O4 C44 C45 161.36(13) . . . . ?
Cu O4 C44 C43 -17.0(3) . . . . ?
Cu O2 C28 C27 -7.3(2) . . . . ?
Cu O2 C28 C29 171.81(14) . . . . ?
Cu O3 C42 C43 31.5(3) . . . . ?
Cu O3 C42 C41 -148.37(15) . . . . ?
Cu N1 C17 C6 -176.68(14) . . . . ?
Cu N1 C17 C16 0.0(2) . . . . ?
Cu N1 C18 C5 170.82(13) . . . . ?
Cu N1 C18 C1 -7.5(3) . . . . ?
Cu N4 C16 C17 14.1(2) . . . . ?
Cu N4 C16 C15 -161.01(16) . . . . ?
Cu N4 C27 C32 -163.88(16) . . . . ?
Cu N4 C27 C28 7.69(19) . . . . ?
O1 C8 C7 C6 176.49(17) . . . . ?
O1 C9 C14 N3 -4.0(3) . . . . ?
O1 C9 C14 C13 178.52(17) . . . . ?
O4 C44 C45 F3 141.35(19) . . . . ?
O4 C44 C45 F1 19.7(3) . . . . ?
O4 C44 C45 F2 -99.6(2) . . . . ?
O4 C44 C43 C42 -4.3(3) . . . . ?
O2 C28 C29 C30 -171.47(18) . . . . ?
O2 C28 C29 C37 6.8(3) . . . . ?
O3 C42 C43 C44 -1.6(3) . . . . ?
O3 C42 C41 F5 -164.0(2) . . . . ?
O3 C42 C41 F6 -44.9(3) . . . . ?
O3 C42 C41 F4 73.8(3) . . . . ?
N1 C17 C16 N4 -9.4(2) . . . . ?
N1 C17 C16 C15 166.28(17) . . . . ?
N1 C18 C5 N2 4.5(3) . . . . ?
N1 C18 C5 C4 -175.24(17) . . . . ?
N1 C18 C1 C2 175.52(18) . . . . ?
N2 C6 C17 N1 5.1(3) . . . . ?
N2 C6 C17 C16 -171.49(17) . . . . ?
N2 C6 C7 C8 -178.02(18) . . . . ?
N4 C27 C28 O2 -0.4(3) . . . . ?
N4 C27 C28 C29 -179.50(16) . . . . ?
N3 C15 C16 N4 14.1(3) . . . . ?
N3 C15 C16 C17 -160.84(17) . . . . ?
N3 C15 C8 O1 -9.4(3) . . . . ?
N3 C15 C8 C7 170.69(19) . . . . ?
C6 N2 C5 C18 -1.7(3) . . . . ?
C6 N2 C5 C4 178.02(17) . . . . ?
C6 C17 C16 N4 167.32(17) . . . . ?
C6 C17 C16 C15 -17.0(3) . . . . ?
C17 N1 C18 C5 -2.3(3) . . . . ?
C17 N1 C18 C1 179.37(18) . . . . ?
C17 C6 C7 C8 2.4(3) . . . . ?
C15 N3 C14 C13 179.43(18) . . . . ?
C15 N3 C14 C9 1.9(3) . . . . ?
C15 C8 C7 C6 -3.6(3) . . . . ?
C32 C31 C30 C29 -4.6(3) . . . . ?
C32 C31 C33 C34 113.0(2) . . . . ?
C32 C31 C33 C36 -5.9(3) . . . . ?
C32 C31 C33 C35 -126.6(2) . . . . ?
C32 C27 C28 O2 171.84(17) . . . . ?
C32 C27 C28 C29 -7.3(3) . . . . ?
C31 C32 C27 N4 171.66(18) . . . . ?
C31 C32 C27 C28 0.8(3) . . . . ?
C31 C30 C29 C28 -1.9(3) . . . . ?
C31 C30 C29 C37 179.92(18) . . . . ?
C16 N4 C27 C32 16.7(3) . . . . ?
C16 N4 C27 C28 -171.8(2) . . . . ?
C16 C15 C8 O1 174.29(16) . . . . ?
C16 C15 C8 C7 -5.6(3) . . . . ?
C8 O1 C9 C10 179.00(17) . . . . ?
C8 O1 C9 C14 -0.9(3) . . . . ?
C8 C15 C16 N4 -169.54(19) . . . . ?
C8 C15 C16 C17 15.5(2) . . . . ?
C18 N1 C17 C6 -2.2(3) . . . . ?
C18 N1 C17 C16 174.43(17) . . . . ?
C13 C12 C23 C25 -176.87(19) . . . . ?
C13 C12 C23 C24 63.0(2) . . . . ?
C13 C12 C23 C26 -56.2(2) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C10 C11 C12 C23 178.49(19) . . . . ?
C10 C9 C14 N3 176.18(18) . . . . ?
C10 C9 C14 C13 -1.3(3) . . . . ?
C27 N4 C16 C17 -166.47(19) . . . . ?
C27 N4 C16 C15 18.4(3) . . . . ?
C27 C32 C31 C30 5.0(3) . . . . ?
C27 C32 C31 C33 -173.67(17) . . . . ?
C27 C28 C29 C30 7.6(3) . . . . ?
C27 C28 C29 C37 -174.12(17) . . . . ?
C11 C10 C9 O1 -179.13(16) . . . . ?
C11 C10 C9 C14 0.7(3) . . . . ?
C11 C10 C19 C20 116.3(2) . . . . ?
C11 C10 C19 C22 -3.4(3) . . . . ?
C11 C10 C19 C21 -122.35(19) . . . . ?
C11 C12 C23 C25 4.2(3) . . . . ?
C11 C12 C23 C24 -116.0(2) . . . . ?
C11 C12 C23 C26 124.8(2) . . . . ?
C12 C13 C14 N3 -176.60(18) . . . . ?
C12 C13 C14 C9 1.0(3) . . . . ?
C28 C29 C37 C38 54.8(2) . . . . ?
C28 C29 C37 C39 -66.2(2) . . . . ?
C28 C29 C37 C40 173.36(18) . . . . ?
C9 O1 C8 C15 7.0(2) . . . . ?
C9 O1 C8 C7 -173.09(17) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C9 C10 C19 C20 -62.7(2) . . . . ?
C9 C10 C19 C22 177.57(18) . . . . ?
C9 C10 C19 C21 58.6(2) . . . . ?
C14 N3 C15 C16 -179.01(17) . . . . ?
C14 N3 C15 C8 4.8(3) . . . . ?
C14 C13 C12 C11 -0.1(3) . . . . ?
C14 C13 C12 C23 -179.15(18) . . . . ?
C4 C3 C2 C1 1.9(3) . . . . ?
C7 C6 C17 N1 -175.34(17) . . . . ?
C7 C6 C17 C16 8.1(3) . . . . ?
C30 C31 C33 C34 -65.6(2) . . . . ?
C30 C31 C33 C36 175.42(19) . . . . ?
C30 C31 C33 C35 54.7(3) . . . . ?
C30 C29 C37 C38 -127.1(2) . . . . ?
C30 C29 C37 C39 112.0(2) . . . . ?
C30 C29 C37 C40 -8.5(3) . . . . ?
C5 N2 C6 C17 -2.9(3) . . . . ?
C5 N2 C6 C7 177.53(17) . . . . ?
C5 C18 C1 C2 -2.8(3) . . . . ?
C5 C4 C3 C2 -1.5(3) . . . . ?
C19 C10 C11 C12 -178.89(18) . . . . ?
C19 C10 C9 O1 -0.1(3) . . . . ?
C19 C10 C9 C14 179.80(18) . . . . ?
C3 C4 C5 N2 179.33(18) . . . . ?
C3 C4 C5 C18 -1.0(3) . . . . ?
C3 C2 C1 C18 0.3(3) . . . . ?
C33 C31 C30 C29 174.16(18) . . . . ?
C1 C18 C5 N2 -177.18(18) . . . . ?
C1 C18 C5 C4 3.1(3) . . . . ?
C45 C44 C43 C42 177.33(19) . . . . ?
C43 C44 C45 F3 -40.1(3) . . . . ?
C43 C44 C45 F1 -161.68(19) . . . . ?
C43 C44 C45 F2 79.0(2) . . . . ?
C43 C42 C41 F5 16.2(3) . . . . ?
C43 C42 C41 F6 135.3(2) . . . . ?
C43 C42 C41 F4 -106.1(3) . . . . ?
C41 C42 C43 C44 178.24(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.247 0.032 0.917 10.9 0.0 ?
2 0.405 0.082 0.108 18.7 0.0 ?
3 0.500 0.500 0.500 215.2 48.6 '1 toluene'
4 0.595 0.918 0.892 18.7 0.0 ?
5 0.753 -0.032 0.083 10.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_fda_y_100_autored
_database_code_depnum_ccdc_archive 'CCDC 2212830'
loop_
_audit_author_name
_audit_author_address
'Oleg Demidov'
;North Caucasus Federal University, Department of Chemistry
Russia
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
2,4,11-tri-tert-butyl-13-hydroxy-12H-quinoxalino[3,2,1-kl]phenoxazin-12-one
_chemical_name_common            
2,4,11-tri-tert-butyl-13-hydroxy-12H-quinoxalino[3,2,1-kl]phenoxazin-12-one
_chemical_formula_moiety         'C30 H34 N2 O3'
_chemical_formula_sum            'C30 H34 N2 O3'
_chemical_compound_source        'Rostov-on-Don, Russia'
_chemical_formula_weight         470.59
_exptl_crystal_recrystallization_method 'from aceton'
_chemical_melting_point          564-565
_exptl_crystal_description       block
_exptl_crystal_colour            'dark violet'
_diffrn_ambient_temperature      99.97(10)
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2984(2)
_cell_length_b                   28.6077(5)
_cell_length_c                   10.9273(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.557(3)
_cell_angle_gamma                90
_cell_volume                     2643.81(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19356
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      76.0390
_cell_measurement_theta_min      4.6190
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 17 0 0.0973
-1 17 -2 0.0941
2 17 0 0.1255
0 17 -3 0.0982
4 14 -2 0.1273
2 15 -4 0.1039
-3 -15 3 0.0968
-4 -12 4 0.1000
5 1 -6 0.1185
-5 0 5 0.1045
6 -1 -5 0.1174
-5 5 6 0.1064
5 -6 -5 0.1068
-4 11 4 0.1042
-4 11 5 0.1035
4 -11 -5 0.1078
1 -9 -6 0.1539
-1 -10 -5 0.1618
-1 17 3 0.1197
2 -18 -2 0.0932
2 -6 4 0.1501
0 -19 0 0.0921
-1 -18 2 0.0932
-2 -18 1 0.1003
-3 -15 3 0.1025
5 8 -2 0.1382
-2 7 -5 0.1518
6 3 -3 0.1316

_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.209
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35368
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.279
_diffrn_reflns_theta_min         4.710
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  22.00   1.00    1.00    --  -41.85  97.00 -61.00  104
  2  ω     -8.00  79.00   1.00    1.00    --   41.85 -91.00  89.00   87
  3  ω     87.00 178.00   1.00    2.87    --  112.00  42.00  87.00   91
  4  ω    115.00 140.00   1.00    2.87    --  112.00  97.00 -61.00   25
  5  ω     61.00  95.00   1.00    2.87    --  112.00 -91.00  89.00   34
  6  ω    121.00 155.00   1.00    2.87    --  112.00  91.00-157.00   34
  7  ω    -68.00 -35.00   1.00    1.00    --  -41.85  57.00  90.00   33
  8  ω    -30.00  27.00   1.00    1.00    --  -41.85  57.00  90.00   57
  9  ω     54.00  80.00   1.00    1.00    --   41.85-125.00-180.00   26
 10  ω     36.00  94.00   1.00    2.87    --  112.00-111.00   0.00   58
 11  ω     98.00 124.00   1.00    2.87    --  112.00 178.00   0.00   26
 12  ω     49.00 140.00   1.00    2.87    --  112.00 -61.00  90.00   91
 13  ω     86.00 136.00   1.00    2.87    --  112.00  61.00-180.00   50
 14  ω     63.00 111.00   1.00    2.87    --  112.00-111.00 -30.00   48
 15  ω     58.00 107.00   1.00    2.87    --  112.00 178.00 120.00   49
 16  ω    124.00 150.00   1.00    2.87    --  112.00 178.00 120.00   26
 17  ω     57.00  83.00   1.00    2.87    --  112.00 178.00   0.00   26
 18  ω     46.00  83.00   1.00    2.87    --  112.00 -95.00   0.00   37
 19  ω     37.00 109.00   1.00    2.87    --  112.00-111.00  90.00   72
 20  ω    -61.00 -35.00   1.00    1.00    --  -41.60  42.00  87.00   26
 21  ω     68.00  94.00   1.00    2.87    --  112.00-111.00-120.00   26
 22  ω     59.00  85.00   1.00    2.87    --  112.00 -30.00-180.00   26
 23  ω    105.00 131.00   1.00    2.87    --  112.00 -30.00-180.00   26
 24  ω     41.00  92.00   1.00    2.87    --  112.00 -95.00 120.00   51
 25  ω     61.00  98.00   1.00    2.87    --  112.00 178.00 -60.00   37
 26  ω     68.00  94.00   1.00    2.87    --  112.00 178.00  90.00   26
 27  ω    138.00 177.00   1.00    2.87    --  112.00  61.00-150.00   39
 28  ω    107.00 133.00   1.00    2.87    --  112.00  30.00 -60.00   26
 29  ω     72.00  98.00   1.00    2.87    --  112.00 -77.00-180.00   26
 30  ω     36.00  61.00   1.00    2.87    --  112.00-111.00-120.00   25
 31  ω    -49.00 -24.00   1.00    1.00    --  -41.60  91.00-157.00   25
 32  ω    130.00 156.00   1.00    2.87    --  112.00 111.00-150.00   26
 33  ω     76.00 102.00   1.00    2.87    --  112.00 178.00 -60.00   26
 34  ω     77.00 103.00   1.00    2.87    --  112.00-111.00-150.00   26
 35  ω   -114.00 -13.00   1.00    1.00    --  -41.60 -57.00 120.00  101
 36  ω   -114.00 -13.00   1.00    1.00    --  -41.60 -57.00   0.00  101
 37  ω   -118.00  -9.00   1.00    1.00    --  -41.60 -77.00  90.00  109
 38  ω   -118.00  -9.00   1.00    1.00    --  -41.60 -77.00 -30.00  109
 39  ω   -114.00 -13.00   1.00    1.00    --  -41.60 -57.00-120.00  101
 40  ω   -118.00 -93.00   1.00    1.00    --  -41.60 -77.00-150.00   25
 41  ω    -33.00  66.00   1.00    1.00    --   41.60 -38.00 150.00   99
 42  ω    -49.00 -24.00   1.00    1.00    --  -41.60  91.00-157.00   25
 43  ω   -118.00  -9.00   1.00    1.00    --  -41.60 -77.00 -90.00  109
 44  ω   -118.00  -9.00   1.00    1.00    --  -41.60 -77.00  60.00  109
 45  ω   -118.00  -9.00   1.00    1.00    --  -41.60 -77.00-180.00  109
 46  ω   -122.00 -97.00   1.00    1.00    --  -41.60 -19.00  60.00   25
 47  ω   -118.00  -9.00   1.00    1.00    --  -41.60 -77.00-150.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4994
_reflns_number_total             5437
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.00076(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.026
_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)+(0.0443P)²+1.0755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C4(H4), C10(H10), C15(H15), C8(H8), C9(H9)
1.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C26(H26A,
 H26B,H26C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.55937(9) 0.46912(3) 0.19489(8) 0.02010(18) Uani 1 1 d . . . . .
O3 O 0.61712(10) 0.54283(3) 0.07254(8) 0.02334(19) Uani 1 1 d . . . . .
O1 O 0.58650(9) 0.40311(3) 0.60809(8) 0.02070(18) Uani 1 1 d . . . . .
N1 N 0.70172(11) 0.46449(3) 0.48034(9) 0.01730(19) Uani 1 1 d . . . . .
N2 N 0.86205(11) 0.54610(3) 0.61273(9) 0.0205(2) Uani 1 1 d . . . . .
C18 C 0.69230(12) 0.41632(4) 0.44401(10) 0.0168(2) Uani 1 1 d . . . . .
C16 C 0.74176(12) 0.35248(4) 0.32424(10) 0.0179(2) Uani 1 1 d . . . . .
C1 C 0.65651(12) 0.50335(4) 0.26861(10) 0.0171(2) Uani 1 1 d . . . . .
C12 C 0.72935(13) 0.47304(4) 0.61336(10) 0.0179(2) Uani 1 1 d . . . . .
C6 C 0.72221(12) 0.50141(4) 0.40566(11) 0.0167(2) Uani 1 1 d . . . . .
C17 C 0.75019(12) 0.39984(4) 0.35384(10) 0.0168(2) Uani 1 1 d . . . . .
H17 H 0.795455 0.420904 0.312489 0.022(3) Uiso 1 1 calc R . . . .
C14 C 0.62711(13) 0.33752(4) 0.48684(11) 0.0187(2) Uani 1 1 d . . . . .
C13 C 0.63520(12) 0.38551(4) 0.51208(10) 0.0175(2) Uani 1 1 d . . . . .
C3 C 0.78995(12) 0.58109(4) 0.27564(11) 0.0171(2) Uani 1 1 d . . . . .
C2 C 0.68481(12) 0.54258(4) 0.19751(10) 0.0175(2) Uani 1 1 d . . . . .
C4 C 0.85044(13) 0.57851(4) 0.41100(11) 0.0186(2) Uani 1 1 d . . . . .
H4 H 0.920086 0.602557 0.461866 0.026(4) Uiso 1 1 calc R . . . .
C11 C 0.67480(13) 0.44093(4) 0.67968(11) 0.0192(2) Uani 1 1 d . . . . .
C7 C 0.81150(13) 0.51319(4) 0.67962(11) 0.0196(2) Uani 1 1 d . . . . .
C10 C 0.70089(14) 0.44784(4) 0.81172(11) 0.0224(2) Uani 1 1 d . . . . .
H10 H 0.663181 0.425898 0.856737 0.027(4) Uiso 1 1 calc R . . . .
C5 C 0.81472(13) 0.54097(4) 0.48280(11) 0.0179(2) Uani 1 1 d . . . . .
C15 C 0.67948(13) 0.32252(4) 0.39071(11) 0.0199(2) Uani 1 1 d . . . . .
H15 H 0.672317 0.290161 0.369403 0.023(3) Uiso 1 1 calc R . . . .
C27 C 0.82000(13) 0.62245(4) 0.20076(11) 0.0189(2) Uani 1 1 d . . . . .
C23 C 0.80649(13) 0.33295(4) 0.22624(11) 0.0215(2) Uani 1 1 d . . . . .
C8 C 0.83898(14) 0.51985(4) 0.81497(11) 0.0234(2) Uani 1 1 d . . . . .
H8 H 0.895625 0.546567 0.862301 0.027(4) Uiso 1 1 calc R . . . .
C30 C 0.93022(14) 0.65837(4) 0.29954(12) 0.0242(2) Uani 1 1 d . . . . .
H30A H 0.881650 0.670128 0.357743 0.031(4) Uiso 1 1 calc R . . . .
H30B H 0.947903 0.684422 0.249193 0.032(4) Uiso 1 1 calc R . . . .
H30C H 1.031562 0.643507 0.354820 0.035(4) Uiso 1 1 calc R . . . .
C9 C 0.78390(14) 0.48770(4) 0.87913(11) 0.0243(2) Uani 1 1 d . . . . .
H9 H 0.802444 0.492619 0.970459 0.030(4) Uiso 1 1 calc R . . . .
C19 C 0.56200(14) 0.30332(4) 0.55955(12) 0.0237(2) Uani 1 1 d . . . . .
C29 C 0.66287(14) 0.64721(4) 0.11615(12) 0.0260(3) Uani 1 1 d . . . . .
H29A H 0.593485 0.625823 0.046611 0.042(4) Uiso 1 1 calc R . . . .
H29B H 0.683621 0.674972 0.073471 0.029(4) Uiso 1 1 calc R . . . .
H29C H 0.611445 0.656590 0.174484 0.041(4) Uiso 1 1 calc R . . . .
C24 C 0.69926(15) 0.29418(4) 0.13885(12) 0.0270(3) Uani 1 1 d . . . . .
H24A H 0.703808 0.267109 0.195299 0.049(5) Uiso 1 1 calc R . . . .
H24B H 0.735125 0.284978 0.069727 0.032(4) Uiso 1 1 calc R . . . .
H24C H 0.590237 0.305643 0.095600 0.045(5) Uiso 1 1 calc R . . . .
C28 C 0.89699(15) 0.60526(4) 0.10882(13) 0.0276(3) Uani 1 1 d . . . . .
H28A H 0.993419 0.587756 0.162266 0.041(4) Uiso 1 1 calc R . . . .
H28B H 0.923702 0.632154 0.066714 0.033(4) Uiso 1 1 calc R . . . .
H28C H 0.822959 0.584893 0.038844 0.036(4) Uiso 1 1 calc R . . . .
C21 C 0.38975(15) 0.31601(5) 0.52743(14) 0.0320(3) Uani 1 1 d . . . . .
H21A H 0.385055 0.347910 0.558283 0.035(4) Uiso 1 1 calc R . . . .
H21B H 0.347633 0.294154 0.573407 0.041(4) Uiso 1 1 calc R . . . .
H21C H 0.326528 0.314089 0.430083 0.047(5) Uiso 1 1 calc R . . . .
C22 C 0.66278(16) 0.30496(5) 0.71247(13) 0.0309(3) Uani 1 1 d . . . . .
H22A H 0.772180 0.296510 0.731585 0.049(5) Uiso 1 1 calc R . . . .
H22B H 0.620198 0.282818 0.757381 0.041(4) Uiso 1 1 calc R . . . .
H22C H 0.660085 0.336613 0.745780 0.040(4) Uiso 1 1 calc R . . . .
C20 C 0.56386(18) 0.25291(4) 0.51238(15) 0.0348(3) Uani 1 1 d . . . . .
H20A H 0.500510 0.250937 0.415056 0.043(5) Uiso 1 1 calc R . . . .
H20B H 0.519289 0.232021 0.558755 0.046(5) Uiso 1 1 calc R . . . .
H20C H 0.672955 0.243582 0.533176 0.040(4) Uiso 1 1 calc R . . . .
C26 C 0.8180(2) 0.37112(5) 0.13226(15) 0.0388(3) Uani 1 1 d . . . . .
H26A H 0.715243 0.386565 0.087100 0.066(6) Uiso 1 1 calc R . . . .
H26B H 0.848516 0.357009 0.064794 0.045(5) Uiso 1 1 calc R . . . .
H26C H 0.897742 0.394176 0.184813 0.055(5) Uiso 1 1 calc R . . . .
C25 C 0.97164(17) 0.31321(7) 0.30922(15) 0.0469(4) Uani 1 1 d . . . . .
H25A H 1.040092 0.338056 0.365116 0.064(6) Uiso 1 1 calc R . . . .
H25B H 1.016157 0.300949 0.248634 0.050(5) Uiso 1 1 calc R . . . .
H25C H 0.964435 0.287967 0.367057 0.065(6) Uiso 1 1 calc R . . . .
H2 H 0.522(2) 0.4766(6) 0.1082(18) 0.042(5) Uiso 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 C1 1.3486(13) . ?
O2 H2 0.890(18) . ?
O3 C2 1.2436(13) . ?
O1 C13 1.3980(13) . ?
O1 C11 1.3866(13) . ?
N1 C18 1.4266(13) . ?
N1 C12 1.3886(13) . ?
N1 C6 1.3953(14) . ?
N2 C7 1.3881(15) . ?
N2 C5 1.3083(14) . ?
C18 C17 1.3870(15) . ?
C18 C13 1.3929(15) . ?
C16 C17 1.3875(15) . ?
C16 C15 1.3955(16) . ?
C16 C23 1.5352(15) . ?
C1 C6 1.3634(15) . ?
C1 C2 1.4498(15) . ?
C12 C11 1.3898(16) . ?
C12 C7 1.4028(15) . ?
C6 C5 1.4591(14) . ?
C17 H17 0.9500 . ?
C14 C13 1.3961(15) . ?
C14 C15 1.3964(16) . ?
C14 C19 1.5346(15) . ?
C3 C2 1.4848(14) . ?
C3 C4 1.3484(15) . ?
C3 C27 1.5291(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.4475(15) . ?
C11 C10 1.3743(15) . ?
C7 C8 1.4054(15) . ?
C10 H10 0.9500 . ?
C10 C9 1.4022(17) . ?
C15 H15 0.9500 . ?
C27 C30 1.5335(15) . ?
C27 C29 1.5389(15) . ?
C27 C28 1.5368(16) . ?
C23 C24 1.5313(16) . ?
C23 C26 1.5329(18) . ?
C23 C25 1.5304(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3777(17) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 H9 0.9500 . ?
C19 C21 1.5340(17) . ?
C19 C22 1.5399(17) . ?
C19 C20 1.5338(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C1 O2 H2 109.2(11) . . ?
C11 O1 C13 113.83(8) . . ?
C12 N1 C18 115.12(9) . . ?
C12 N1 C6 117.91(9) . . ?
C6 N1 C18 125.17(9) . . ?
C5 N2 C7 117.42(9) . . ?
C17 C18 N1 121.93(10) . . ?
C17 C18 C13 120.72(10) . . ?
C13 C18 N1 117.11(9) . . ?
C17 C16 C15 118.29(10) . . ?
C17 C16 C23 121.16(10) . . ?
C15 C16 C23 120.48(10) . . ?
O2 C1 C6 120.64(10) . . ?
O2 C1 C2 117.88(9) . . ?
C6 C1 C2 121.46(10) . . ?
N1 C12 C11 118.73(10) . . ?
N1 C12 C7 120.57(10) . . ?
C11 C12 C7 120.69(10) . . ?
N1 C6 C5 116.13(9) . . ?
C1 C6 N1 124.44(10) . . ?
C1 C6 C5 119.37(10) . . ?
C18 C17 C16 119.77(10) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C13 C14 C15 116.35(10) . . ?
C13 C14 C19 121.68(10) . . ?
C15 C14 C19 121.97(10) . . ?
C18 C13 O1 119.14(10) . . ?
C18 C13 C14 121.20(10) . . ?
C14 C13 O1 119.66(10) . . ?
C2 C3 C27 119.31(9) . . ?
C4 C3 C2 117.70(10) . . ?
C4 C3 C27 122.94(10) . . ?
O3 C2 C1 118.11(10) . . ?
O3 C2 C3 122.61(10) . . ?
C1 C2 C3 119.27(9) . . ?
C3 C4 H4 118.3 . . ?
C3 C4 C5 123.38(10) . . ?
C5 C4 H4 118.3 . . ?
O1 C11 C12 118.70(9) . . ?
C10 C11 O1 120.62(10) . . ?
C10 C11 C12 120.60(10) . . ?
N2 C7 C12 120.97(10) . . ?
N2 C7 C8 120.59(10) . . ?
C12 C7 C8 118.43(10) . . ?
C11 C10 H10 120.4 . . ?
C11 C10 C9 119.14(11) . . ?
C9 C10 H10 120.4 . . ?
N2 C5 C6 124.44(10) . . ?
N2 C5 C4 117.10(10) . . ?
C4 C5 C6 118.38(9) . . ?
C16 C15 C14 123.54(10) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C3 C27 C30 111.05(9) . . ?
C3 C27 C29 109.79(9) . . ?
C3 C27 C28 109.91(9) . . ?
C30 C27 C29 107.73(9) . . ?
C30 C27 C28 108.54(10) . . ?
C28 C27 C29 109.78(10) . . ?
C24 C23 C16 110.87(9) . . ?
C24 C23 C26 107.87(10) . . ?
C26 C23 C16 111.41(10) . . ?
C25 C23 C16 107.99(9) . . ?
C25 C23 C24 109.58(11) . . ?
C25 C23 C26 109.11(13) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.10(11) . . ?
C9 C8 H8 119.9 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.03(10) . . ?
C8 C9 H9 119.5 . . ?
C14 C19 C22 110.44(9) . . ?
C21 C19 C14 109.25(10) . . ?
C21 C19 C22 110.34(10) . . ?
C20 C19 C14 111.31(10) . . ?
C20 C19 C21 107.59(10) . . ?
C20 C19 C22 107.86(10) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C6 N1 2.64(16) . . . . ?
O2 C1 C6 C5 -174.27(9) . . . . ?
O2 C1 C2 O3 0.61(15) . . . . ?
O2 C1 C2 C3 179.42(9) . . . . ?
O1 C11 C10 C9 -176.81(10) . . . . ?
N1 C18 C17 C16 178.42(9) . . . . ?
N1 C18 C13 O1 1.81(14) . . . . ?
N1 C18 C13 C14 -177.66(9) . . . . ?
N1 C12 C11 O1 -3.92(15) . . . . ?
N1 C12 C11 C10 179.41(10) . . . . ?
N1 C12 C7 N2 2.33(16) . . . . ?
N1 C12 C7 C8 -178.87(10) . . . . ?
N1 C6 C5 N2 -8.28(16) . . . . ?
N1 C6 C5 C4 175.07(9) . . . . ?
N2 C7 C8 C9 177.94(11) . . . . ?
C18 N1 C12 C11 -29.53(14) . . . . ?
C18 N1 C12 C7 150.13(10) . . . . ?
C18 N1 C6 C1 36.82(16) . . . . ?
C18 N1 C6 C5 -146.17(10) . . . . ?
C1 C6 C5 N2 168.89(11) . . . . ?
C1 C6 C5 C4 -7.77(15) . . . . ?
C12 N1 C18 C17 -143.96(10) . . . . ?
C12 N1 C18 C13 30.39(13) . . . . ?
C12 N1 C6 C1 -159.25(10) . . . . ?
C12 N1 C6 C5 17.76(14) . . . . ?
C12 C11 C10 C9 -0.21(17) . . . . ?
C12 C7 C8 C9 -0.87(17) . . . . ?
C6 N1 C18 C17 20.36(16) . . . . ?
C6 N1 C18 C13 -165.28(10) . . . . ?
C6 N1 C12 C11 164.94(10) . . . . ?
C6 N1 C12 C7 -15.39(15) . . . . ?
C6 C1 C2 O3 -177.72(10) . . . . ?
C6 C1 C2 C3 1.10(16) . . . . ?
C17 C18 C13 O1 176.23(9) . . . . ?
C17 C18 C13 C14 -3.24(16) . . . . ?
C17 C16 C15 C14 -0.91(16) . . . . ?
C17 C16 C23 C24 -141.69(11) . . . . ?
C17 C16 C23 C26 -21.54(15) . . . . ?
C17 C16 C23 C25 98.26(14) . . . . ?
C13 O1 C11 C12 35.95(13) . . . . ?
C13 O1 C11 C10 -147.38(10) . . . . ?
C13 C18 C17 C16 4.27(15) . . . . ?
C13 C14 C15 C16 1.92(16) . . . . ?
C13 C14 C19 C21 60.52(14) . . . . ?
C13 C14 C19 C22 -61.02(14) . . . . ?
C13 C14 C19 C20 179.20(11) . . . . ?
C3 C4 C5 N2 -170.19(11) . . . . ?
C3 C4 C5 C6 6.71(16) . . . . ?
C2 C1 C6 N1 -179.08(10) . . . . ?
C2 C1 C6 C5 4.01(16) . . . . ?
C2 C3 C4 C5 -1.66(16) . . . . ?
C2 C3 C27 C30 179.56(9) . . . . ?
C2 C3 C27 C29 60.53(13) . . . . ?
C2 C3 C27 C28 -60.33(12) . . . . ?
C4 C3 C2 O3 176.42(10) . . . . ?
C4 C3 C2 C1 -2.34(15) . . . . ?
C4 C3 C27 C30 1.97(15) . . . . ?
C4 C3 C27 C29 -117.06(12) . . . . ?
C4 C3 C27 C28 122.08(12) . . . . ?
C11 O1 C13 C18 -34.69(13) . . . . ?
C11 O1 C13 C14 144.78(10) . . . . ?
C11 C12 C7 N2 -178.01(10) . . . . ?
C11 C12 C7 C8 0.79(16) . . . . ?
C11 C10 C9 C8 0.12(18) . . . . ?
C7 N2 C5 C6 -4.53(16) . . . . ?
C7 N2 C5 C4 172.16(10) . . . . ?
C7 C12 C11 O1 176.41(10) . . . . ?
C7 C12 C11 C10 -0.26(16) . . . . ?
C7 C8 C9 C10 0.42(18) . . . . ?
C5 N2 C7 C12 7.64(16) . . . . ?
C5 N2 C7 C8 -171.13(10) . . . . ?
C15 C16 C17 C18 -2.21(15) . . . . ?
C15 C16 C23 C24 41.34(14) . . . . ?
C15 C16 C23 C26 161.49(11) . . . . ?
C15 C16 C23 C25 -78.71(14) . . . . ?
C15 C14 C13 O1 -179.31(9) . . . . ?
C15 C14 C13 C18 0.16(15) . . . . ?
C15 C14 C19 C21 -118.61(12) . . . . ?
C15 C14 C19 C22 119.85(12) . . . . ?
C15 C14 C19 C20 0.07(15) . . . . ?
C27 C3 C2 O3 -1.30(16) . . . . ?
C27 C3 C2 C1 179.94(9) . . . . ?
C27 C3 C4 C5 175.97(10) . . . . ?
C23 C16 C17 C18 -179.25(9) . . . . ?
C23 C16 C15 C14 176.15(10) . . . . ?
C19 C14 C13 O1 1.52(15) . . . . ?
C19 C14 C13 C18 -179.02(10) . . . . ?
C19 C14 C15 C16 -178.91(10) . . . . ?

_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
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

