# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ytz-2
_database_code_depnum_ccdc_archive 'CCDC 2391604'
loop_
_audit_author_name
_audit_author_address
'Tengzhou Yang'
;Qufu Normal University
China
;
_audit_update_record             
;
2024-10-17 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2023-05-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H31)'
_chemical_formula_sum            'C46 H62'
_chemical_formula_weight         614.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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                   6.9582(3)
_cell_length_b                   7.7761(4)
_cell_length_c                   34.9263(15)
_cell_angle_alpha                88.781(4)
_cell_angle_beta                 89.088(3)
_cell_angle_gamma                89.979(4)
_cell_volume                     1889.11(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3907
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      74.7630
_cell_measurement_theta_min      2.5200
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            23926
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.116
_diffrn_reflns_theta_min         2.531
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00 113.00   0.50    0.20    --   44.65 151.00 123.00   94
  2  ω     62.00  87.00   0.50    0.40    --  112.00 151.00 123.00   50
  3  ω    101.00 127.00   0.50    0.40    --  112.00 122.00 -37.00   52
  4  ω     48.00  94.00   0.50    0.40    --  112.00-125.00 120.00   92
  5  ω     68.00 118.00   0.50    0.40    --  112.00-151.00  78.00  100
  6  ω     77.00 106.00   0.50    0.40    --  112.00 -94.00 -90.00   58
  7  ω     40.00  66.00   0.50    0.40    --  112.00 -94.00 -90.00   52
  8  ω    -97.00 -72.00   0.50    0.20    --  -44.65 151.00 123.00   50
  9  ω    -90.00 -65.00   0.50    0.40    -- -100.00 151.00 123.00   50
 10  ω    -67.00 -42.00   0.50    0.20    --  -44.65 122.00 -37.00   50
 11  ω   -107.00 -80.00   0.50    0.40    -- -100.00 125.00-150.00   54
 12  ω   -112.00 -87.00   0.50    0.40    -- -100.00 125.00-180.00   50
 13  ω    -63.00 -31.00   0.50    0.40    -- -100.00 125.00-180.00   64
 14  ω    -73.00 -42.00   0.50    0.40    -- -100.00  61.00 -90.00   62
 15  ω    -54.00 -29.00   0.50    0.40    -- -100.00  45.00  90.00   50
 16  ω    -51.00 -25.00   0.50    0.40    -- -100.00  45.00 120.00   52
 17  ω   -129.00 -80.00   0.50    0.40    -- -100.00 -30.00 120.00   98
 18  ω   -170.00-132.00   0.50    0.40    -- -100.00 -30.00 120.00   76
 19  ω   -115.00 -90.00   0.50    0.20    --  -44.65-151.00  78.00   50
 20  ω   -139.00-114.00   0.50    0.40    -- -100.00-151.00  78.00   50
 21  ω   -104.00 -24.00   0.50    0.20    --  -44.65 -77.00 150.00  160
 22  ω   -108.00 -81.00   0.50    0.50    --  -45.28 -33.00 -55.00   54
 23  ω    -58.00 -24.00   0.50    0.50    --  -45.28 125.00-150.00   68
 24  ω    -52.00 -25.00   0.50    0.50    --  -45.28 -33.00 -55.00   54
 25  ω    -19.00  16.00   0.50    0.50    --  -45.28  19.00 -90.00   70
 26  ω     -9.00  22.00   0.50    0.50    --   45.28 -19.00  30.00   62
 27  ω    -73.00 -26.00   0.50    0.80    -- -100.00  61.00 -30.00   94
 28  ω   -126.00-101.00   0.50    0.80    -- -100.00 144.00 153.23   50
 29  ω   -111.00 -82.00   0.50    0.80    -- -100.00 125.00  60.00   58
 30  ω   -131.00 -82.00   0.50    0.80    -- -100.00-125.00-150.00   98
 31  ω    -74.00 -49.00   0.50    0.80    -- -100.00  61.00-180.00   50
 32  ω    -51.00 -26.00   0.50    0.80    -- -100.00 125.00  30.00   50
 33  ω   -103.00 -77.00   0.50    0.80    -- -100.00 125.00  90.00   52
 34  ω   -110.00 -84.00   0.50    0.80    -- -100.00 125.00  30.00   52
 35  ω    -54.00 -25.00   0.50    0.80    -- -100.00  45.00 -60.00   58
 36  ω    -54.00 -29.00   0.50    0.80    -- -100.00  45.00  30.00   50
 37  ω   -173.00-147.00   0.50    0.80    -- -100.00 -94.00  90.00   52
 38  ω    -54.00 -29.00   0.50    0.80    -- -100.00  45.00 150.00   50
 39  ω   -136.00-111.00   0.50    0.80    -- -100.00 -94.00  90.00   50
 40  ω   -174.00-146.00   0.50    0.80    -- -100.00-125.00-150.00   56
 41  ω    -51.00 -26.00   0.50    0.80    -- -100.00 125.00  90.00   50
 42  ω     66.00  92.00   0.50    0.80    --  112.00 -94.00   0.00   52
 43  ω     39.00  64.00   0.50    0.80    --  112.00 -61.00 120.00   50
 44  ω     77.00 103.00   0.50    0.80    --  112.00-125.00 -60.00   52
 45  ω     40.00  65.00   0.50    0.80    --  112.00 -61.00 150.00   50
 46  ω    149.00 175.00   0.50    0.80    --  112.00  61.00 -60.00   52
 47  ω     40.00  65.00   0.50    0.80    --  112.00 -61.00 -30.00   50
 48  ω     42.00 103.00   0.50    0.80    --  112.00 -94.00 120.00  122
 49  ω    131.00 166.00   0.50    0.80    --  112.00  30.00-120.00   70
 50  ω     99.00 140.00   0.50    0.80    --  112.00  61.00 -60.00   82
 51  ω    102.00 128.00   0.50    0.80    --  112.00  30.00-120.00   52
 52  ω     30.00  75.00   0.50    0.35    --   45.28 -96.00 133.00   90
 53  ω    -27.00  22.00   0.50    0.35    --   45.28 -19.00   0.00   98
 54  ω    -21.00  18.00   0.50    0.35    --   45.28 -19.00 150.00   78
 55  ω    -17.00  24.00   0.50    0.35    --   45.28 -19.00  60.00   82
 56  ω      1.00  35.00   0.50    0.35    --   45.28 -37.00 -90.00   68
 57  ω   -108.00 -82.00   0.50    0.64    -- -100.00 110.00-125.83   52
 58  ω    -54.00 -25.00   0.50    0.64    -- -100.00  45.00 -30.00   58
 59  ω   -126.00-100.00   0.50    0.64    -- -100.00 -30.00 150.00   52
 60  ω   -157.00-127.00   0.50    0.64    -- -100.00 -45.00  60.00   60
 61  ω   -166.00-118.00   0.50    0.64    -- -100.00 -61.00  30.00   96
 62  ω    -54.00 -29.00   0.50    0.64    -- -100.00  45.00-120.00   50
 63  ω   -172.00-145.00   0.50    0.64    -- -100.00 -30.00 150.00   54
 64  ω    -67.00 -32.00   0.50    0.64    -- -100.00 125.00 -60.00   70
 65  ω   -106.00 -80.00   0.50    0.64    -- -100.00 -45.00  60.00   52
 66  ω   -112.00 -87.00   0.50    0.64    -- -100.00 125.00 -60.00   50
 67  ω   -105.00 -80.00   0.50    0.64    -- -100.00 -61.00  30.00   50
 68  ω    -53.00 -30.50   0.50    0.64    -- -100.00  45.00  60.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0435026000
_diffrn_orient_matrix_UB_12      -0.0700935000
_diffrn_orient_matrix_UB_13      0.0408080000
_diffrn_orient_matrix_UB_21      0.2159425000
_diffrn_orient_matrix_UB_22      -0.0331629000
_diffrn_orient_matrix_UB_23      0.0058586000
_diffrn_orient_matrix_UB_31      0.0225469000
_diffrn_orient_matrix_UB_32      0.1823562000
_diffrn_orient_matrix_UB_33      0.0157312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3993
_reflns_number_total             7098
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.1174
_refine_ls_restrained_S_all      1.088
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3056
_refine_ls_wR_factor_ref         0.3415
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C25(H25), C26(H26),
 C29(H29), C31(H31), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.8640(4) 0.9766(4) 0.42298(9) 0.0446(7) Uani 1 1 d . . . . .
C2 C 0.6831(5) 0.9065(4) 0.41327(10) 0.0506(8) Uani 1 1 d . . . . .
H2 H 0.603036 0.861532 0.432569 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6241(5) 0.9040(4) 0.37603(10) 0.0553(9) Uani 1 1 d . . . . .
H3 H 0.504875 0.857076 0.370614 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7396(5) 0.9705(4) 0.34582(10) 0.0529(8) Uani 1 1 d . . . . .
C5 C 0.9147(5) 1.0375(4) 0.35496(10) 0.0512(8) Uani 1 1 d . . . . .
H5 H 0.993606 1.081522 0.335374 0.061 Uiso 1 1 calc R U . . .
C6 C 0.9792(5) 1.0419(4) 0.39262(9) 0.0463(7) Uani 1 1 d . . . . .
C7 C 0.9276(4) 0.9854(4) 0.46192(9) 0.0434(7) Uani 1 1 d . . . . .
C8 C 0.8221(4) 0.9309(4) 0.49393(9) 0.0469(8) Uani 1 1 d . . . . .
H8 H 0.701358 0.883420 0.490148 0.056 Uiso 1 1 calc R U . . .
C9 C 0.8848(4) 0.9426(4) 0.53090(9) 0.0444(7) Uani 1 1 d . . . . .
C10 C 0.7709(4) 0.8833(4) 0.56331(9) 0.0487(8) Uani 1 1 d . . . . .
H10 H 0.649139 0.839027 0.559076 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8328(5) 0.8893(4) 0.59895(10) 0.0506(8) Uani 1 1 d . . . . .
H11 H 0.754232 0.848615 0.618936 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6746(6) 0.9610(6) 0.30469(11) 0.0676(11) Uani 1 1 d . . . . .
H12A H 0.763418 1.027804 0.288699 0.081 Uiso 1 1 calc R U . . .
H12B H 0.684274 0.842342 0.296876 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4728(5) 1.0236(5) 0.29667(10) 0.0601(9) Uani 1 1 d . . . . .
H13A H 0.463081 1.144190 0.302957 0.072 Uiso 1 1 calc R U . . .
H13B H 0.382511 0.960155 0.313023 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4183(5) 1.0017(5) 0.25512(10) 0.0602(9) Uani 1 1 d . . . . .
H14A H 0.504010 1.071703 0.239120 0.072 Uiso 1 1 calc R U . . .
H14B H 0.439357 0.882558 0.248470 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2129(6) 1.0493(5) 0.24574(10) 0.0621(10) Uani 1 1 d . . . . .
H15A H 0.126896 0.985715 0.262967 0.075 Uiso 1 1 calc R U . . .
H15B H 0.194345 1.170766 0.250320 0.075 Uiso 1 1 calc R U . . .
C16 C 0.1589(6) 1.0133(6) 0.20502(11) 0.0678(10) Uani 1 1 d . . . . .
H16A H 0.182990 0.892676 0.200236 0.081 Uiso 1 1 calc R U . . .
H16B H 0.242553 1.080035 0.187914 0.081 Uiso 1 1 calc R U . . .
C17 C -0.0478(6) 1.0534(6) 0.19512(11) 0.0700(11) Uani 1 1 d . . . . .
H17A H -0.131751 0.987638 0.212364 0.084 Uiso 1 1 calc R U . . .
H17B H -0.071668 1.174316 0.199501 0.084 Uiso 1 1 calc R U . . .
C18 C -0.0999(6) 1.0146(6) 0.15451(12) 0.0762(12) Uani 1 1 d . . . . .
H18A H -0.074583 0.893827 0.150144 0.091 Uiso 1 1 calc R U . . .
H18B H -0.016009 1.080803 0.137347 0.091 Uiso 1 1 calc R U . . .
C19 C -0.3059(6) 1.0524(6) 0.14405(12) 0.0776(12) Uani 1 1 d . . . . .
H19A H -0.390104 0.984639 0.160832 0.093 Uiso 1 1 calc R U . . .
H19B H -0.332173 1.172765 0.148711 0.093 Uiso 1 1 calc R U . . .
C20 C -0.3538(7) 1.0155(7) 0.10320(13) 0.0876(14) Uani 1 1 d . . . . .
H20A H -0.268912 1.082967 0.086513 0.105 Uiso 1 1 calc R U . . .
H20B H -0.327216 0.895111 0.098639 0.105 Uiso 1 1 calc R U . . .
C21 C -0.5577(7) 1.0524(8) 0.09211(14) 0.0917(15) Uani 1 1 d . . . . .
H21A H -0.642699 0.982635 0.108314 0.110 Uiso 1 1 calc R U . . .
H21B H -0.585550 1.172043 0.097238 0.110 Uiso 1 1 calc R U . . .
C22 C -0.6024(9) 1.0193(9) 0.05122(16) 0.121(2) Uani 1 1 d . . . . .
H22A H -0.574734 0.899552 0.046218 0.145 Uiso 1 1 calc R U . . .
H22B H -0.516362 1.088465 0.035107 0.145 Uiso 1 1 calc R U . . .
C23 C -0.8043(10) 1.0562(11) 0.0395(2) 0.157(3) Uani 1 1 d . . . . .
H23A H -0.819509 1.027036 0.013129 0.235 Uiso 1 1 calc R U . . .
H23B H -0.831355 1.176243 0.042560 0.235 Uiso 1 1 calc R U . . .
H23C H -0.891682 0.989040 0.055208 0.235 Uiso 1 1 calc R U . . .
C24 C 0.7623(5) 0.4426(4) 0.65424(10) 0.0532(8) Uani 1 1 d . . . . .
C25 C 0.8758(5) 0.3824(4) 0.62387(10) 0.0537(8) Uani 1 1 d . . . . .
H25 H 0.995299 0.334729 0.629202 0.064 Uiso 1 1 calc R U . . .
C26 C 0.8179(5) 0.3909(4) 0.58693(9) 0.0497(8) Uani 1 1 d . . . . .
H26 H 0.898139 0.349234 0.567706 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6369(4) 0.4625(4) 0.57716(9) 0.0445(7) Uani 1 1 d . . . . .
C28 C 0.5199(5) 0.5226(4) 0.60747(9) 0.0466(8) Uani 1 1 d . . . . .
C29 C 0.5852(5) 0.5111(4) 0.64519(9) 0.0514(8) Uani 1 1 d . . . . .
H29 H 0.506394 0.550976 0.664833 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5710(4) 0.4789(4) 0.53797(9) 0.0425(7) Uani 1 1 d . . . . .
C31 C 0.6782(4) 0.4298(4) 0.50596(9) 0.0462(8) Uani 1 1 d . . . . .
H31 H 0.798872 0.381584 0.509790 0.055 Uiso 1 1 calc R U . . .
C32 C 0.6148(4) 0.4489(4) 0.46896(9) 0.0426(7) Uani 1 1 d . . . . .
C33 C 0.7289(5) 0.3954(4) 0.43680(10) 0.0507(8) Uani 1 1 d . . . . .
H33 H 0.850794 0.350634 0.441126 0.061 Uiso 1 1 calc R U . . .
C34 C 0.6669(5) 0.4075(4) 0.40103(10) 0.0514(8) Uani 1 1 d . . . . .
H34 H 0.745615 0.370033 0.381111 0.062 Uiso 1 1 calc R U . . .
C35 C 0.8254(6) 0.4257(6) 0.69512(11) 0.0683(10) Uani 1 1 d . . . . .
H35A H 0.815477 0.305581 0.702941 0.082 Uiso 1 1 calc R U . . .
H35B H 0.735622 0.489401 0.710937 0.082 Uiso 1 1 calc R U . . .
C36 C 1.0273(5) 0.4870(5) 0.70368(10) 0.0594(9) Uani 1 1 d . . . . .
H36A H 1.118332 0.427688 0.687291 0.071 Uiso 1 1 calc R U . . .
H36B H 1.036666 0.609059 0.697617 0.071 Uiso 1 1 calc R U . . .
C37 C 1.0815(5) 0.4564(5) 0.74493(10) 0.0601(9) Uani 1 1 d . . . . .
H37A H 1.061563 0.335688 0.751411 0.072 Uiso 1 1 calc R U . . .
H37B H 0.995412 0.522412 0.761051 0.072 Uiso 1 1 calc R U . . .
C38 C 1.2870(6) 0.5033(5) 0.75422(10) 0.0627(10) Uani 1 1 d . . . . .
H38A H 1.373395 0.443333 0.737005 0.075 Uiso 1 1 calc R U . . .
H38B H 1.304792 0.625778 0.749621 0.075 Uiso 1 1 calc R U . . .
C39 C 1.3406(6) 0.4597(6) 0.79500(11) 0.0669(10) Uani 1 1 d . . . . .
H39A H 1.316870 0.338196 0.799824 0.080 Uiso 1 1 calc R U . . .
H39B H 1.256968 0.523296 0.812086 0.080 Uiso 1 1 calc R U . . .
C40 C 1.5481(6) 0.4985(6) 0.80477(11) 0.0702(11) Uani 1 1 d . . . . .
H40A H 1.632045 0.435667 0.787594 0.084 Uiso 1 1 calc R U . . .
H40B H 1.571752 0.620206 0.800264 0.084 Uiso 1 1 calc R U . . .
C41 C 1.5998(6) 0.4525(6) 0.84556(12) 0.0747(12) Uani 1 1 d . . . . .
H41A H 1.515214 0.515170 0.862641 0.090 Uiso 1 1 calc R U . . .
H41B H 1.575568 0.330829 0.849977 0.090 Uiso 1 1 calc R U . . .
C42 C 1.8043(7) 0.4897(7) 0.85599(12) 0.0797(13) Uani 1 1 d . . . . .
H42A H 1.828771 0.611366 0.851602 0.096 Uiso 1 1 calc R U . . .
H42B H 1.889108 0.426909 0.838970 0.096 Uiso 1 1 calc R U . . .
C43 C 1.8547(7) 0.4435(7) 0.89677(13) 0.0875(14) Uani 1 1 d . . . . .
H43A H 1.766501 0.503188 0.913703 0.105 Uiso 1 1 calc R U . . .
H43B H 1.833788 0.321142 0.900832 0.105 Uiso 1 1 calc R U . . .
C44 C 2.0568(7) 0.4849(8) 0.90824(14) 0.0928(15) Uani 1 1 d . . . . .
H44A H 2.145009 0.424066 0.891553 0.111 Uiso 1 1 calc R U . . .
H44B H 2.078273 0.607075 0.903898 0.111 Uiso 1 1 calc R U . . .
C45 C 2.1047(8) 0.4413(9) 0.94846(16) 0.117(2) Uani 1 1 d . . . . .
H45A H 2.087449 0.318487 0.952518 0.141 Uiso 1 1 calc R U . . .
H45B H 2.013364 0.498847 0.965104 0.141 Uiso 1 1 calc R U . . .
C46 C 2.3020(11) 0.4873(12) 0.9604(2) 0.157(3) Uani 1 1 d . . . . .
H46A H 2.394507 0.425454 0.945388 0.236 Uiso 1 1 calc R U . . .
H46B H 2.317160 0.457407 0.987036 0.236 Uiso 1 1 calc R U . . .
H46C H 2.321749 0.608676 0.956639 0.236 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
C1 C2 1.421(4) . ?
C1 C6 1.405(4) . ?
C1 C7 1.440(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(5) . ?
C4 C5 1.370(5) . ?
C4 C12 1.516(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(5) . ?
C6 C11 1.450(4) 2_776 ?
C7 C8 1.387(4) . ?
C7 C9 1.448(4) 2_776 ?
C8 H8 0.9300 . ?
C8 C9 1.374(4) . ?
C9 C10 1.439(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.326(4) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.514(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.519(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.515(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.509(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.516(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.506(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.512(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.504(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.502(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.494(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.496(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.401(5) . ?
C24 C29 1.381(5) . ?
C24 C35 1.504(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.358(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.421(4) . ?
C27 C28 1.412(5) . ?
C27 C30 1.453(4) . ?
C28 C29 1.401(4) . ?
C28 C34 1.442(4) 2_666 ?
C29 H29 0.9300 . ?
C30 C31 1.394(4) . ?
C30 C32 1.432(4) 2_666 ?
C31 H31 0.9300 . ?
C31 C32 1.377(4) . ?
C32 C33 1.434(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.329(4) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.520(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.509(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.518(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.510(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.520(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.511(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.504(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.508(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.505(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.481(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.487(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

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
C2 C1 C7 122.6(3) . . ?
C6 C1 C2 116.8(3) . . ?
C6 C1 C7 120.6(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C12 120.7(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C12 121.8(3) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C11 118.8(3) . 2_776 ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C11 120.8(3) . 2_776 ?
C1 C7 C9 118.8(3) . 2_776 ?
C8 C7 C1 125.1(3) . . ?
C8 C7 C9 116.1(3) . 2_776 ?
C7 C8 H8 118.0 . . ?
C9 C8 C7 124.1(3) . . ?
C9 C8 H8 118.0 . . ?
C8 C9 C7 119.8(3) . 2_776 ?
C8 C9 C10 122.2(3) . . ?
C10 C9 C7 118.0(3) . 2_776 ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.6(3) . . ?
C11 C10 H10 118.7 . . ?
C6 C11 H11 119.4 2_776 . ?
C10 C11 C6 121.2(3) . 2_776 ?
C10 C11 H11 119.4 . . ?
C4 C12 H12A 108.2 . . ?
C4 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 C4 116.4(3) . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C14 112.4(3) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C13 115.2(3) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.9(3) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C15 C16 C17 115.2(3) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C16 114.5(3) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C17 C18 C19 115.4(4) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.5(4) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C19 115.5(4) . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C20 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 C20 115.0(5) . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C21 C22 C23 115.9(6) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C35 121.7(3) . . ?
C29 C24 C25 117.0(3) . . ?
C29 C24 C35 121.2(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.5(3) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C30 123.1(3) . . ?
C28 C27 C26 117.2(3) . . ?
C28 C27 C30 119.7(3) . . ?
C27 C28 C34 119.0(3) . 2_666 ?
C29 C28 C27 119.8(3) . . ?
C29 C28 C34 121.1(3) . 2_666 ?
C24 C29 C28 122.4(3) . . ?
C24 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C31 C30 C27 124.3(3) . . ?
C31 C30 C32 116.8(3) . 2_666 ?
C32 C30 C27 119.0(3) 2_666 . ?
C30 C31 H31 118.3 . . ?
C32 C31 C30 123.5(3) . . ?
C32 C31 H31 118.3 . . ?
C30 C32 C33 118.5(3) 2_666 . ?
C31 C32 C30 119.7(3) . 2_666 ?
C31 C32 C33 121.8(3) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 C32 122.4(3) . . ?
C34 C33 H33 118.8 . . ?
C28 C34 H34 119.4 2_666 . ?
C33 C34 C28 121.3(3) . 2_666 ?
C33 C34 H34 119.4 . . ?
C24 C35 H35A 108.1 . . ?
C24 C35 H35B 108.1 . . ?
C24 C35 C36 116.8(3) . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 H35A 108.1 . . ?
C36 C35 H35B 108.1 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C35 112.9(3) . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C36 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
C36 C37 C38 114.9(3) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C37 113.5(3) . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
C38 C39 C40 114.8(3) . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C39 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 C39 114.2(4) . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C40 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 C40 115.2(4) . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
C41 C42 C43 114.9(4) . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C42 C43 H43A 108.3 . . ?
C42 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 C42 115.8(4) . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C43 C44 H44A 108.4 . . ?
C43 C44 H44B 108.4 . . ?
H44A C44 H44B 107.4 . . ?
C45 C44 C43 115.6(5) . . ?
C45 C44 H44A 108.4 . . ?
C45 C44 H44B 108.4 . . ?
C44 C45 H45A 108.3 . . ?
C44 C45 H45B 108.3 . . ?
C44 C45 C46 116.0(5) . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C7 C8 C9 -179.2(3) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C1 C6 C11 -178.4(3) . . . 2_776 ?
C2 C1 C7 C8 -1.0(5) . . . . ?
C2 C1 C7 C9 179.4(3) . . . 2_776 ?
C2 C3 C4 C5 0.4(5) . . . . ?
C2 C3 C4 C12 177.9(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C3 C4 C12 C13 49.8(5) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C4 C5 C6 C11 178.7(3) . . . 2_776 ?
C4 C12 C13 C14 -177.5(3) . . . . ?
C5 C4 C12 C13 -132.8(4) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C1 C7 C8 177.4(3) . . . . ?
C6 C1 C7 C9 -2.2(4) . . . 2_776 ?
C7 C1 C2 C3 178.2(3) . . . . ?
C7 C1 C6 C5 -178.2(3) . . . . ?
C7 C1 C6 C11 3.0(4) . . . 2_776 ?
C7 C8 C9 C7 -0.4(5) . . . 2_776 ?
C7 C8 C9 C10 -179.6(3) . . . . ?
C7 C9 C10 C11 -1.3(5) 2_776 . . . ?
C8 C9 C10 C11 177.9(3) . . . . ?
C9 C7 C8 C9 0.4(5) 2_776 . . . ?
C9 C10 C11 C6 0.5(5) . . . 2_776 ?
C12 C4 C5 C6 -177.9(3) . . . . ?
C12 C13 C14 C15 175.6(3) . . . . ?
C13 C14 C15 C16 -175.6(3) . . . . ?
C14 C15 C16 C17 177.9(4) . . . . ?
C15 C16 C17 C18 -179.3(4) . . . . ?
C16 C17 C18 C19 179.6(4) . . . . ?
C17 C18 C19 C20 179.1(4) . . . . ?
C18 C19 C20 C21 -179.9(4) . . . . ?
C19 C20 C21 C22 178.6(5) . . . . ?
C20 C21 C22 C23 -179.7(6) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C24 C35 C36 C37 -176.9(3) . . . . ?
C25 C24 C29 C28 -0.6(5) . . . . ?
C25 C24 C35 C36 50.0(5) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C25 C26 C27 C30 178.2(3) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C26 C27 C28 C34 -178.6(3) . . . 2_666 ?
C26 C27 C30 C31 -1.2(5) . . . . ?
C26 C27 C30 C32 179.3(3) . . . 2_666 ?
C27 C28 C29 C24 0.1(5) . . . . ?
C27 C30 C31 C32 -178.9(3) . . . . ?
C28 C27 C30 C31 177.5(3) . . . . ?
C28 C27 C30 C32 -2.0(4) . . . 2_666 ?
C29 C24 C25 C26 0.5(5) . . . . ?
C29 C24 C35 C36 -133.1(4) . . . . ?
C30 C27 C28 C29 -178.3(3) . . . . ?
C30 C27 C28 C34 2.6(4) . . . 2_666 ?
C30 C31 C32 C30 -0.6(5) . . . 2_666 ?
C30 C31 C32 C33 -179.5(3) . . . . ?
C30 C32 C33 C34 -1.3(5) 2_666 . . . ?
C31 C32 C33 C34 177.6(3) . . . . ?
C32 C30 C31 C32 0.6(5) 2_666 . . . ?
C32 C33 C34 C28 0.6(5) . . . 2_666 ?
C34 C28 C29 C24 179.1(3) 2_666 . . . ?
C35 C24 C25 C26 177.6(3) . . . . ?
C35 C24 C29 C28 -177.7(3) . . . . ?
C35 C36 C37 C38 175.7(3) . . . . ?
C36 C37 C38 C39 -176.0(3) . . . . ?
C37 C38 C39 C40 177.6(3) . . . . ?
C38 C39 C40 C41 -179.5(3) . . . . ?
C39 C40 C41 C42 -180.0(4) . . . . ?
C40 C41 C42 C43 180.0(4) . . . . ?
C41 C42 C43 C44 -178.1(4) . . . . ?
C42 C43 C44 C45 179.3(5) . . . . ?
C43 C44 C45 C46 -178.0(6) . . . . ?

_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 1.783
_oxdiff_exptl_absorpt_empirical_full_min 0.606
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5772 22136 2864 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4228 0 2864 nmt -1.0000 -0.0046 -0.0002 0.0032 -0.9933 -0.0222 -0.0030
-0.6304 0.9929

_twin_special_details            
;
Component 2 rotated by 179.8365° 
around [0.00 -0.01 1.00] (reciprocal) or [-0.00 -0.30 0.95] (direct)
;
####################################################################### 
# 
# 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_ytz-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2391605'
loop_
_audit_author_name
_audit_author_address
'Tengzhou Yang'
;Qufu Normal University
China
;
_audit_update_record             
;
2024-10-17 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2023-05-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H54'
_chemical_formula_sum            'C44 H54'
_chemical_formula_weight         582.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.7538(5)
_cell_length_b                   5.77880(10)
_cell_length_c                   25.3638(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.982(2)
_cell_angle_gamma                90
_cell_volume                     3475.18(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5921
_cell_measurement_temperature    289(1)
_cell_measurement_theta_max      75.1940
_cell_measurement_theta_min      4.1350
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.700
_diffrn_reflns_theta_min         3.786
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  23.00   0.50    0.20    --   45.39 -19.00 120.00  108
  2  ω    -22.00  37.00   0.50    0.20    --   45.39 -37.00  60.00  118
  3  ω     22.00  75.00   0.50    0.20    --   45.39  20.00  -6.00  106
  4  ω     93.00 168.00   0.50    0.80    --  112.00  20.00  -6.00  150
  5  ω    -18.00  24.00   0.50    0.20    --   45.39 -20.00-173.00   84
  6  ω     -3.00  23.00   0.50    0.20    --  -45.39  20.00  -6.00   52
  7  ω    -65.00 -34.00   0.50    0.80    -- -100.00  61.00 -30.00   62
  8  ω    -73.00 -36.00   0.50    0.80    -- -100.00  61.00 -60.00   74
  9  ω    -60.00 -34.00   0.50    0.80    -- -100.00  61.00 -90.00   52
 10  ω    -98.00 -44.00   0.50    0.80    -- -100.00  77.00  30.00  108
 11  ω    -54.00 -27.00   0.50    0.80    -- -100.00  45.00 -30.00   54
 12  ω    -73.00 -38.00   0.50    0.80    -- -100.00  61.00  90.00   70
 13  ω    -70.00 -37.00   0.50    0.80    -- -100.00  61.00 120.00   66
 14  ω    -54.00 -29.00   0.50    0.80    -- -100.00  45.00 150.00   50
 15  ω    -54.00 -26.00   0.50    0.80    -- -100.00  45.00  90.00   56
 16  ω    -54.00 -27.00   0.50    0.80    -- -100.00  45.00   0.00   54
 17  ω    -54.00 -29.00   0.50    0.80    -- -100.00  45.00 -60.00   50
 18  ω   -134.00 -77.00   0.50    0.80    -- -100.00 -20.00-173.00  114
 19  ω   -106.00 -25.00   0.50    0.20    --  -45.39 -20.00-173.00  162
 20  ω     40.00  67.00   0.50    0.80    --  112.00 -61.00 -30.00   54
 21  ω     39.00  64.00   0.50    0.80    --  112.00 -61.00-180.00   50
 22  ω     39.00  64.00   0.50    0.80    --  112.00 -61.00-150.00   50
 23  ω     39.00  95.00   0.50    0.80    --  112.00-125.00  60.00  112
 24  ω     45.00 111.00   0.50    0.80    --  112.00-125.00 120.00  132
 25  ω     74.00 107.00   0.50    0.80    --  112.00-125.00 150.00   66
 26  ω     39.00  66.00   0.50    0.80    --  112.00-125.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0649225000
_diffrn_orient_matrix_UB_12      -0.0004900000
_diffrn_orient_matrix_UB_13      -0.0228456000
_diffrn_orient_matrix_UB_21      -0.0029669000
_diffrn_orient_matrix_UB_22      -0.0696738000
_diffrn_orient_matrix_UB_23      -0.0597209000
_diffrn_orient_matrix_UB_31      0.0009062000
_diffrn_orient_matrix_UB_32      -0.2572769000
_diffrn_orient_matrix_UB_33      0.0162385000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2894
_reflns_number_total             3527
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0782
_refine_ls_restrained_S_all      1.132
_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)+(0.1598P)²+1.1571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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
C1 C 0.45392(7) 0.4816(3) 0.87656(7) 0.0529(5) Uani 1 1 d . . . . .
C2 C 0.41779(9) 0.6505(4) 0.84086(8) 0.0635(5) Uani 1 1 d . . . . .
H2 H 0.406078 0.773658 0.857122 0.076 Uiso 1 1 calc R U . . .
C3 C 0.39954(9) 0.6359(4) 0.78225(8) 0.0676(6) Uani 1 1 d . . . . .
H3 H 0.376369 0.751824 0.759761 0.081 Uiso 1 1 calc R U . . .
C4 C 0.41483(8) 0.4516(4) 0.75548(7) 0.0605(5) Uani 1 1 d . . . . .
C5 C 0.44906(9) 0.2837(3) 0.78990(7) 0.0597(5) Uani 1 1 d . . . . .
H5 H 0.459492 0.158826 0.773051 0.072 Uiso 1 1 calc R U . . .
C6 C 0.46888(8) 0.2948(3) 0.85002(7) 0.0545(5) Uani 1 1 d . . . . .
C7 C 0.47590(7) 0.4940(3) 0.93890(7) 0.0509(4) Uani 1 1 d . . . . .
C8 C 0.46333(8) 0.6704(3) 0.96906(7) 0.0559(5) Uani 1 1 d . . . . .
H8 H 0.438676 0.786488 0.948606 0.067 Uiso 1 1 calc R U . . .
C9 C 0.48601(8) 0.6815(3) 1.02864(7) 0.0529(5) Uani 1 1 d . . . . .
C10 C 0.47284(9) 0.8692(3) 1.05815(8) 0.0623(5) Uani 1 1 d . . . . .
H10 H 0.448870 0.985740 1.036941 0.075 Uiso 1 1 calc R U . . .
C11 C 0.49409(9) 0.8817(3) 1.11557(8) 0.0623(5) Uani 1 1 d . . . . .
H11 H 0.484704 1.006456 1.133292 0.075 Uiso 1 1 calc R U . . .
C12 C 0.39612(9) 0.4348(4) 0.69098(7) 0.0648(5) Uani 1 1 d . . . . .
H12 H 0.416537 0.305268 0.683002 0.078 Uiso 1 1 calc R U . . .
C13 C 0.41022(10) 0.6517(4) 0.66503(8) 0.0735(6) Uani 1 1 d . . . . .
H13A H 0.450297 0.683139 0.683635 0.088 Uiso 1 1 calc R U . . .
H13B H 0.390063 0.782667 0.671771 0.088 Uiso 1 1 calc R U . . .
C14 C 0.39417(10) 0.6234(4) 0.60056(8) 0.0742(6) Uani 1 1 d . . . . .
H14A H 0.402077 0.766575 0.585162 0.089 Uiso 1 1 calc R U . . .
H14B H 0.417286 0.502835 0.594189 0.089 Uiso 1 1 calc R U . . .
C15 C 0.33305(9) 0.5625(4) 0.56916(8) 0.0681(6) Uani 1 1 d . . . . .
H15 H 0.310301 0.693487 0.572381 0.082 Uiso 1 1 calc R U . . .
C16 C 0.31805(12) 0.3523(5) 0.59663(9) 0.0924(9) Uani 1 1 d . . . . .
H16A H 0.337571 0.217742 0.590575 0.111 Uiso 1 1 calc R U . . .
H16B H 0.277847 0.323518 0.578024 0.111 Uiso 1 1 calc R U . . .
C17 C 0.33391(11) 0.3844(5) 0.66142(9) 0.0877(8) Uani 1 1 d . . . . .
H17A H 0.312380 0.511390 0.667746 0.105 Uiso 1 1 calc R U . . .
H17B H 0.324760 0.245065 0.677319 0.105 Uiso 1 1 calc R U . . .
C18 C 0.31810(9) 0.5160(4) 0.50513(7) 0.0707(6) Uani 1 1 d . . . . .
H18A H 0.338216 0.378551 0.501758 0.085 Uiso 1 1 calc R U . . .
H18B H 0.278096 0.482080 0.487134 0.085 Uiso 1 1 calc R U . . .
C19 C 0.33118(11) 0.7094(4) 0.47202(8) 0.0759(6) Uani 1 1 d . . . . .
H19A H 0.371713 0.731388 0.486807 0.091 Uiso 1 1 calc R U . . .
H19B H 0.314571 0.851525 0.478608 0.091 Uiso 1 1 calc R U . . .
C20 C 0.30973(10) 0.6669(4) 0.40781(8) 0.0742(6) Uani 1 1 d . . . . .
H20A H 0.326050 0.523926 0.401266 0.089 Uiso 1 1 calc R U . . .
H20B H 0.269153 0.646285 0.392994 0.089 Uiso 1 1 calc R U . . .
C21 C 0.32304(12) 0.8570(5) 0.37486(10) 0.0910(8) Uani 1 1 d . . . . .
H21A H 0.363682 0.874033 0.388889 0.109 Uiso 1 1 calc R U . . .
H21B H 0.307843 1.000838 0.382507 0.109 Uiso 1 1 calc R U . . .
C22 C 0.30025(14) 0.8199(7) 0.31074(11) 0.1117(11) Uani 1 1 d . . . . .
H22A H 0.310978 0.947719 0.292984 0.168 Uiso 1 1 calc R U . . .
H22B H 0.259869 0.809325 0.296034 0.168 Uiso 1 1 calc R U . . .
H22C H 0.315453 0.679215 0.302523 0.168 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
C1 C2 1.407(3) . ?
C1 C6 1.403(3) . ?
C1 C7 1.458(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(3) . ?
C4 C5 1.371(3) . ?
C4 C12 1.517(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(2) . ?
C6 C11 1.436(3) 5_667 ?
C7 C8 1.387(3) . ?
C7 C9 1.428(3) 5_667 ?
C8 H8 0.9300 . ?
C8 C9 1.393(2) . ?
C9 C10 1.432(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.343(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9800 . ?
C12 C13 1.524(3) . ?
C12 C17 1.509(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.531(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.503(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.523(3) . ?
C15 C18 1.539(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.542(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.513(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.522(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.499(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.513(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C2 C1 C7 122.86(17) . . ?
C6 C1 C2 117.46(16) . . ?
C6 C1 C7 119.68(16) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.92(19) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.93(18) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C12 122.74(18) . . ?
C5 C4 C3 117.54(17) . . ?
C5 C4 C12 119.71(18) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.88(18) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 120.24(17) . . ?
C1 C6 C11 119.77(16) . 5_667 ?
C5 C6 C11 119.96(17) . 5_667 ?
C8 C7 C1 123.99(17) . . ?
C8 C7 C9 117.39(16) . 5_667 ?
C9 C7 C1 118.59(16) 5_667 . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.88(17) . . ?
C9 C8 H8 118.6 . . ?
C7 C9 C10 119.11(16) 5_667 . ?
C8 C9 C7 119.72(17) . 5_667 ?
C8 C9 C10 121.15(17) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.90(18) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 H11 119.6 5_667 . ?
C10 C11 C6 120.89(17) . 5_667 ?
C10 C11 H11 119.6 . . ?
C4 C12 H12 107.5 . . ?
C4 C12 C13 112.58(16) . . ?
C13 C12 H12 107.5 . . ?
C17 C12 C4 112.13(17) . . ?
C17 C12 H12 107.5 . . ?
C17 C12 C13 109.26(18) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.28(17) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.41(17) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15 108.1 . . ?
C14 C15 C16 110.16(18) . . ?
C14 C15 C18 112.26(17) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C18 109.86(18) . . ?
C18 C15 H15 108.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.48(19) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C12 C17 C16 109.92(19) . . ?
C12 C17 H17A 109.7 . . ?
C12 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C15 C18 H18A 108.3 . . ?
C15 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C15 116.00(18) . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C18 C19 C20 114.09(19) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.3(2) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C20 C21 C22 114.7(3) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C1 C2 C3 C4 1.4(3) . . . . ?
C1 C7 C8 C9 -178.33(16) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C2 C1 C6 C11 179.63(17) . . . 5_667 ?
C2 C1 C7 C8 0.5(3) . . . . ?
C2 C1 C7 C9 -177.67(17) . . . 5_667 ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C12 -178.74(18) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C12 C13 53.3(3) . . . . ?
C3 C4 C12 C17 -70.4(3) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C11 -178.28(18) . . . 5_667 ?
C4 C12 C13 C14 176.45(17) . . . . ?
C4 C12 C17 C16 -176.1(2) . . . . ?
C5 C4 C12 C13 -125.4(2) . . . . ?
C5 C4 C12 C17 110.9(2) . . . . ?
C6 C1 C2 C3 -2.1(3) . . . . ?
C6 C1 C7 C8 -179.59(16) . . . . ?
C6 C1 C7 C9 2.3(3) . . . 5_667 ?
C7 C1 C2 C3 177.81(17) . . . . ?
C7 C1 C6 C5 -178.43(15) . . . . ?
C7 C1 C6 C11 -0.3(3) . . . 5_667 ?
C7 C8 C9 C7 0.2(3) . . . 5_667 ?
C7 C8 C9 C10 178.72(17) . . . . ?
C7 C9 C10 C11 -1.8(3) 5_667 . . . ?
C8 C9 C10 C11 179.62(18) . . . . ?
C9 C7 C8 C9 -0.2(3) 5_667 . . . ?
C9 C10 C11 C6 -0.2(3) . . . 5_667 ?
C12 C4 C5 C6 178.16(16) . . . . ?
C12 C13 C14 C15 56.2(3) . . . . ?
C13 C12 C17 C16 58.4(3) . . . . ?
C13 C14 C15 C16 -52.9(3) . . . . ?
C13 C14 C15 C18 -175.64(19) . . . . ?
C14 C15 C16 C17 53.9(3) . . . . ?
C14 C15 C18 C19 -56.5(3) . . . . ?
C15 C16 C17 C12 -57.5(3) . . . . ?
C15 C18 C19 C20 -173.46(19) . . . . ?
C16 C15 C18 C19 -179.4(2) . . . . ?
C17 C12 C13 C14 -58.3(3) . . . . ?
C18 C15 C16 C17 178.0(2) . . . . ?
C18 C19 C20 C21 -179.5(2) . . . . ?
C19 C20 C21 C22 -178.1(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 1.780
_oxdiff_exptl_absorpt_empirical_full_min 0.523
