# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_shi_3357_luma
_database_code_depnum_ccdc_archive 'CCDC 2257742'
loop_
_audit_author_name
_audit_author_address
'Sergiu shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H4 O, 2(C30 H48 O2)'
_chemical_formula_sum            'C61 H100 O5'
_chemical_formula_weight         913.40
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H40 O2'
_chemical_oxdiff_usercomment     Aldehida
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.0481(6)
_cell_length_b                   25.4221(9)
_cell_length_c                   30.6301(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5488.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5313
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      25.4970
_cell_measurement_theta_min      1.7340
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24746
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.552
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  85.00   0.50   80.00    --   17.79  77.00 120.00  180
  2  ω     35.00  68.00   0.50   80.00    --   17.79 178.00  90.00   66
  3  ω     57.00  84.00   0.50   80.00    --   17.79  57.00-150.00   54
  4  ω    -13.00  13.00   0.50   80.00    --   17.79 -99.00 -30.00   52
  5  ω    -65.00 -39.00   0.50   80.00    --  -15.60-178.00 150.00   52
  6  ω    -17.00   9.00   0.50   80.00    --   17.79 -99.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0147797000
_diffrn_orient_matrix_UB_12      0.0082349000
_diffrn_orient_matrix_UB_13      -0.0218696000
_diffrn_orient_matrix_UB_21      0.0407704000
_diffrn_orient_matrix_UB_22      0.0247913000
_diffrn_orient_matrix_UB_23      0.0049680000
_diffrn_orient_matrix_UB_31      0.0907955000
_diffrn_orient_matrix_UB_32      -0.0097706000
_diffrn_orient_matrix_UB_33      -0.0058195000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                7303
_reflns_number_total             9535
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1994 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         9535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.102
_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)+(0.0522P)²+0.5760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 C29B(H29A,H29B,H29C), C30B(H30A,H30B), C29A(H29D,H29E,H29F), C30A(H30C,H30D)
2.b Ternary CH refined with riding coordinates:
 C3B(H3B), C5B(H5B), C13B(H13B), C16B(H16B), C23B(H23B), C26B(H26B), C3A(H3A),
 C5A(H5A), C13A(H13A), C16A(H16A), C23A(H23A), C26A(H26A)
2.c Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C2B(H2BA,H2BB), C10B(H10A,H10B), C11B(H11A,H11B), C17B(H17A,
 H17B), C18B(H18A,H18B), C20B(H20A,H20B), C21B(H21A,H21B), C24B(H24A,H24B),
 C25B(H25A,H25B), C1A(H1AA,H1AB), C2A(H2AA,H2AB), C10A(H10C,H10D), C11A(H11C,
 H11D), C17A(H17C,H17D), C18A(H18C,H18D), C20A(H20C,H20D), C21A(H21C,H21D),
 C24A(H24C,H24D), C25A(H25C,H25D)
2.d Aromatic/amide H refined with riding coordinates:
 C27B(H27B), C27A(H27A)
2.e Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,
 H9BC), C14B(H14A,H14B,H14C), C19B(H19A,H19B,H19C), C7A(H7AA,H7AB,H7AC),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C14A(H14D,H14E,H14F), C19A(H19D,H19E,
 H19F)
2.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1B(H1B), O1A(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8447(6) 0.55293(15) 0.61297(13) 0.0693(11) Uani 1 1 d . . . . .
H1 H 0.754893 0.544299 0.596421 0.104 Uiso 1 1 calc R U . . .
C1 C 0.8234(14) 0.5286(3) 0.6525(2) 0.120(3) Uani 1 1 d . . . . .
H1C H 0.931124 0.537380 0.671384 0.180 Uiso 1 1 calc R U . . .
H1D H 0.818483 0.490380 0.648227 0.180 Uiso 1 1 calc R U . . .
H1E H 0.705432 0.540460 0.666265 0.180 Uiso 1 1 calc R U . . .
O1B O 0.5185(5) 0.53165(12) 0.56986(10) 0.0475(9) Uani 1 1 d . . . . .
H1B H 0.414700 0.544914 0.577632 0.071 Uiso 1 1 calc R U . . .
O2B O 0.6361(8) 0.17141(14) 0.35764(15) 0.0802(14) Uani 1 1 d . . . . .
C1B C 0.6624(7) 0.45214(14) 0.47220(12) 0.0315(11) Uani 1 1 d . . . . .
H1BA H 0.790699 0.447305 0.459665 0.038 Uiso 1 1 calc R U . . .
H1BB H 0.582177 0.468963 0.449644 0.038 Uiso 1 1 calc R U . . .
C2B C 0.6762(7) 0.48877(15) 0.51157(14) 0.0372(12) Uani 1 1 d . . . . .
H2BA H 0.767380 0.473982 0.532871 0.045 Uiso 1 1 calc R U . . .
H2BB H 0.724924 0.523413 0.501979 0.045 Uiso 1 1 calc R U . . .
C3B C 0.4868(7) 0.49608(15) 0.53341(14) 0.0351(11) Uani 1 1 d . . . . .
H3B H 0.400097 0.513927 0.512233 0.042 Uiso 1 1 calc R U . . .
C4B C 0.3916(7) 0.44434(16) 0.54806(13) 0.0339(11) Uani 1 1 d . . . . .
C5B C 0.3867(6) 0.40751(13) 0.50735(11) 0.0228(10) Uani 1 1 d . . . . .
H5B H 0.308963 0.427279 0.485522 0.027 Uiso 1 1 calc R U . . .
C6B C 0.5780(6) 0.39728(13) 0.48349(12) 0.0222(9) Uani 1 1 d . . . . .
C7B C 0.4957(9) 0.42072(17) 0.58773(13) 0.0463(14) Uani 1 1 d . . . . .
H7BA H 0.448905 0.385006 0.593117 0.069 Uiso 1 1 calc R U . . .
H7BB H 0.472234 0.442606 0.613503 0.069 Uiso 1 1 calc R U . . .
H7BC H 0.632288 0.419521 0.581781 0.069 Uiso 1 1 calc R U . . .
C8B C 0.1877(8) 0.45669(18) 0.56211(16) 0.0520(15) Uani 1 1 d . . . . .
H8BA H 0.114227 0.468209 0.536676 0.078 Uiso 1 1 calc R U . . .
H8BB H 0.188903 0.484718 0.584076 0.078 Uiso 1 1 calc R U . . .
H8BC H 0.129486 0.425054 0.574552 0.078 Uiso 1 1 calc R U . . .
C9B C 0.7249(7) 0.36733(16) 0.51090(13) 0.0367(11) Uani 1 1 d . . . . .
H9BA H 0.796074 0.392274 0.528987 0.055 Uiso 1 1 calc R U . . .
H9BB H 0.812617 0.348680 0.491489 0.055 Uiso 1 1 calc R U . . .
H9BC H 0.659869 0.341916 0.529736 0.055 Uiso 1 1 calc R U . . .
C10B C 0.2783(7) 0.35601(14) 0.51396(12) 0.0294(10) Uani 1 1 d . . . . .
H10A H 0.160547 0.362927 0.530599 0.035 Uiso 1 1 calc R U . . .
H10B H 0.357120 0.331217 0.531063 0.035 Uiso 1 1 calc R U . . .
C11B C 0.2285(7) 0.33133(14) 0.46983(12) 0.0293(11) Uani 1 1 d . . . . .
H11A H 0.145979 0.355892 0.453452 0.035 Uiso 1 1 calc R U . . .
H11B H 0.155498 0.298633 0.474947 0.035 Uiso 1 1 calc R U . . .
C12B C 0.4034(6) 0.31827(13) 0.44177(12) 0.0211(9) Uani 1 1 d . . . . .
C13B C 0.5304(6) 0.36898(13) 0.43903(11) 0.0189(9) Uani 1 1 d . . . . .
H13B H 0.452507 0.394987 0.422337 0.023 Uiso 1 1 calc R U . . .
C14B C 0.5094(7) 0.27230(13) 0.46440(13) 0.0321(11) Uani 1 1 d . . . . .
H14A H 0.553988 0.283727 0.493178 0.048 Uiso 1 1 calc R U . . .
H14B H 0.618122 0.261736 0.446500 0.048 Uiso 1 1 calc R U . . .
H14C H 0.422931 0.242386 0.467820 0.048 Uiso 1 1 calc R U . . .
C15B C 0.3424(6) 0.30187(13) 0.39368(12) 0.0234(10) Uani 1 1 d . . . . .
C16B C 0.5244(7) 0.29216(14) 0.36595(12) 0.0245(10) Uani 1 1 d . . . . .
H16B H 0.599079 0.264618 0.381691 0.029 Uiso 1 1 calc R U . . .
C17B C 0.6494(7) 0.34107(14) 0.36443(12) 0.0280(10) Uani 1 1 d . . . . .
H17A H 0.765534 0.333361 0.347420 0.034 Uiso 1 1 calc R U . . .
H17B H 0.580372 0.369832 0.349507 0.034 Uiso 1 1 calc R U . . .
C18B C 0.7043(7) 0.35871(14) 0.41019(12) 0.0268(10) Uani 1 1 d . . . . .
H18A H 0.780825 0.391275 0.408207 0.032 Uiso 1 1 calc R U . . .
H18B H 0.783969 0.331241 0.423944 0.032 Uiso 1 1 calc R U . . .
C19B C 0.2195(7) 0.34464(15) 0.37206(12) 0.0305(11) Uani 1 1 d . . . . .
H19A H 0.094110 0.345255 0.385859 0.046 Uiso 1 1 calc R U . . .
H19B H 0.205673 0.336897 0.340885 0.046 Uiso 1 1 calc R U . . .
H19C H 0.280646 0.378992 0.375693 0.046 Uiso 1 1 calc R U . . .
C20B C 0.2222(7) 0.25041(15) 0.39473(13) 0.0349(11) Uani 1 1 d . . . . .
H20A H 0.289966 0.223956 0.412598 0.042 Uiso 1 1 calc R U . . .
H20B H 0.099935 0.257984 0.409339 0.042 Uiso 1 1 calc R U . . .
C21B C 0.1811(8) 0.22646(17) 0.34950(14) 0.0453(14) Uani 1 1 d . . . . .
H21A H 0.112208 0.192768 0.352940 0.054 Uiso 1 1 calc R U . . .
H21B H 0.100186 0.250712 0.332377 0.054 Uiso 1 1 calc R U . . .
C22B C 0.3669(8) 0.21711(16) 0.32560(14) 0.0403(13) Uani 1 1 d . . . . .
C23B C 0.4750(7) 0.26893(15) 0.32102(12) 0.0309(11) Uani 1 1 d . . . . .
H23B H 0.385174 0.294281 0.307047 0.037 Uiso 1 1 calc R U . . .
C24B C 0.3523(9) 0.19936(19) 0.27740(15) 0.0554(16) Uani 1 1 d . . . . .
H24A H 0.327499 0.161112 0.275313 0.067 Uiso 1 1 calc R U . . .
H24B H 0.250178 0.218602 0.261973 0.067 Uiso 1 1 calc R U . . .
C25B C 0.5464(10) 0.2131(2) 0.25872(16) 0.0639(18) Uani 1 1 d . . . . .
H25A H 0.533736 0.224780 0.228019 0.077 Uiso 1 1 calc R U . . .
H25B H 0.630512 0.181972 0.259527 0.077 Uiso 1 1 calc R U . . .
C26B C 0.6317(8) 0.25840(16) 0.28721(13) 0.0385(12) Uani 1 1 d . . . . .
H26B H 0.745594 0.244460 0.302864 0.046 Uiso 1 1 calc R U . . .
C27B C 0.4737(11) 0.17355(19) 0.34851(18) 0.0576(17) Uani 1 1 d . . . . .
H27B H 0.400027 0.143851 0.356662 0.069 Uiso 1 1 calc R U . . .
C28B C 0.6926(9) 0.30447(19) 0.25971(15) 0.0477(14) Uani 1 1 d . . . . .
C29B C 0.5385(13) 0.3373(3) 0.2382(2) 0.102(3) Uani 1 1 d . . . . .
H29A H 0.449397 0.314483 0.223948 0.153 Uiso 1 1 d R U . . .
H29B H 0.594727 0.360443 0.217118 0.153 Uiso 1 1 d R U . . .
H29C H 0.474037 0.357663 0.260058 0.153 Uiso 1 1 d R U . . .
C30B C 0.8723(10) 0.3164(2) 0.25349(16) 0.0656(19) Uani 1 1 d . . . . .
H30A H 0.966549 0.296135 0.266431 0.079 Uiso 1 1 d R U . . .
H30B H 0.905119 0.345155 0.236261 0.079 Uiso 1 1 d R U . . .
O1A O 0.7061(5) 0.91498(10) 0.40464(12) 0.0486(9) Uani 1 1 d . . . . .
H1A H 0.590748 0.923257 0.404261 0.073 Uiso 1 1 calc R U . . .
O2A O 1.2045(8) 0.49398(15) 0.37466(13) 0.0732(12) Uani 1 1 d . . . . .
C1A C 0.9544(8) 0.79814(14) 0.35708(14) 0.0391(12) Uani 1 1 d . . . . .
H1AA H 1.087972 0.794475 0.347543 0.047 Uiso 1 1 calc R U . . .
H1AB H 0.872604 0.792302 0.331254 0.047 Uiso 1 1 calc R U . . .
C2A C 0.9231(8) 0.85447(15) 0.37385(15) 0.0428(13) Uani 1 1 d . . . . .
H2AA H 1.016496 0.862362 0.397074 0.051 Uiso 1 1 calc R U . . .
H2AB H 0.943300 0.879715 0.349684 0.051 Uiso 1 1 calc R U . . .
C3A C 0.7268(8) 0.86087(15) 0.39152(15) 0.0389(12) Uani 1 1 d . . . . .
H3A H 0.635758 0.854262 0.367079 0.047 Uiso 1 1 calc R U . . .
C4A C 0.6765(7) 0.82312(16) 0.42883(13) 0.0362(12) Uani 1 1 d . . . . .
C5A C 0.7120(7) 0.76607(14) 0.41074(12) 0.0293(10) Uani 1 1 d . . . . .
H5A H 0.625290 0.763371 0.385001 0.035 Uiso 1 1 calc R U . . .
C6A C 0.9107(7) 0.75501(14) 0.39167(13) 0.0305(11) Uani 1 1 d . . . . .
C7A C 0.7890(8) 0.83625(18) 0.47101(14) 0.0488(14) Uani 1 1 d . . . . .
H7AA H 0.773001 0.807709 0.492200 0.073 Uiso 1 1 calc R U . . .
H7AB H 0.741067 0.869152 0.483530 0.073 Uiso 1 1 calc R U . . .
H7AC H 0.923831 0.840195 0.463946 0.073 Uiso 1 1 calc R U . . .
C8A C 0.4675(8) 0.83050(17) 0.43913(16) 0.0466(13) Uani 1 1 d . . . . .
H8AA H 0.444078 0.867238 0.447186 0.070 Uiso 1 1 calc R U . . .
H8AB H 0.431806 0.807519 0.463468 0.070 Uiso 1 1 calc R U . . .
H8AC H 0.391632 0.821504 0.413372 0.070 Uiso 1 1 calc R U . . .
C9A C 1.0685(7) 0.75569(17) 0.42616(15) 0.0446(13) Uani 1 1 d . . . . .
H9AA H 1.177646 0.735567 0.415473 0.067 Uiso 1 1 calc R U . . .
H9AB H 1.021556 0.739851 0.453249 0.067 Uiso 1 1 calc R U . . .
H9AC H 1.107211 0.792096 0.431778 0.067 Uiso 1 1 calc R U . . .
C10A C 0.6501(8) 0.72117(15) 0.44042(13) 0.0374(12) Uani 1 1 d . . . . .
H10C H 0.524300 0.729416 0.453062 0.045 Uiso 1 1 calc R U . . .
H10D H 0.741654 0.717592 0.464753 0.045 Uiso 1 1 calc R U . . .
C11A C 0.6387(8) 0.66922(15) 0.41550(13) 0.0379(12) Uani 1 1 d . . . . .
H11C H 0.537892 0.672146 0.393114 0.046 Uiso 1 1 calc R U . . .
H11D H 0.600686 0.641135 0.436112 0.046 Uiso 1 1 calc R U . . .
C12A C 0.8236(7) 0.65272(14) 0.39300(12) 0.0287(11) Uani 1 1 d . . . . .
C13A C 0.9017(7) 0.70093(14) 0.36656(12) 0.0283(10) Uani 1 1 d . . . . .
H13A H 0.805963 0.706722 0.342946 0.034 Uiso 1 1 calc R U . . .
C14A C 0.9628(8) 0.63492(17) 0.42915(13) 0.0440(13) Uani 1 1 d . . . . .
H14D H 0.916316 0.602329 0.442468 0.066 Uiso 1 1 calc R U . . .
H14E H 0.971917 0.662385 0.451503 0.066 Uiso 1 1 calc R U . . .
H14F H 1.088311 0.628783 0.416365 0.066 Uiso 1 1 calc R U . . .
C15A C 0.7887(7) 0.60536(14) 0.35939(12) 0.0273(10) Uani 1 1 d . . . . .
C16A C 0.9810(7) 0.59309(14) 0.33546(12) 0.0293(11) Uani 1 1 d . . . . .
H16A H 1.075236 0.584653 0.358848 0.035 Uiso 1 1 calc R U . . .
C17A C 1.0574(7) 0.64106(14) 0.31161(13) 0.0340(11) Uani 1 1 d . . . . .
H17C H 1.180201 0.632099 0.297815 0.041 Uiso 1 1 calc R U . . .
H17D H 0.967720 0.651130 0.288173 0.041 Uiso 1 1 calc R U . . .
C18A C 1.0850(7) 0.68735(15) 0.34229(14) 0.0370(12) Uani 1 1 d . . . . .
H18C H 1.127494 0.718338 0.325330 0.044 Uiso 1 1 calc R U . . .
H18D H 1.185353 0.678726 0.363743 0.044 Uiso 1 1 calc R U . . .
C19A C 0.6326(7) 0.61934(16) 0.32625(13) 0.0358(12) Uani 1 1 d . . . . .
H19D H 0.647079 0.656069 0.317132 0.054 Uiso 1 1 calc R U . . .
H19E H 0.507813 0.614526 0.339803 0.054 Uiso 1 1 calc R U . . .
H19F H 0.643353 0.596321 0.300704 0.054 Uiso 1 1 calc R U . . .
C20A C 0.7195(8) 0.55494(14) 0.38364(13) 0.0369(12) Uani 1 1 d . . . . .
H20C H 0.805295 0.548083 0.408589 0.044 Uiso 1 1 calc R U . . .
H20D H 0.591168 0.561567 0.395559 0.044 Uiso 1 1 calc R U . . .
C21A C 0.7123(8) 0.50561(16) 0.35472(15) 0.0442(13) Uani 1 1 d . . . . .
H21C H 0.674093 0.474856 0.372490 0.053 Uiso 1 1 calc R U . . .
H21D H 0.616917 0.510502 0.331350 0.053 Uiso 1 1 calc R U . . .
C22A C 0.9071(8) 0.49558(16) 0.33440(15) 0.0433(14) Uani 1 1 d . . . . .
C23A C 0.9655(8) 0.54405(15) 0.30703(13) 0.0373(13) Uani 1 1 d . . . . .
H23A H 0.860658 0.550604 0.285731 0.045 Uiso 1 1 calc R U . . .
C24A C 0.9210(10) 0.45145(17) 0.30064(17) 0.0624(18) Uani 1 1 d . . . . .
H24C H 0.933803 0.416812 0.315114 0.075 Uiso 1 1 calc R U . . .
H24D H 0.807340 0.450890 0.281665 0.075 Uiso 1 1 calc R U . . .
C25A C 1.0987(10) 0.46448(18) 0.27423(18) 0.071(2) Uani 1 1 d . . . . .
H25C H 1.078247 0.456313 0.242976 0.085 Uiso 1 1 calc R U . . .
H25D H 1.207952 0.443638 0.284852 0.085 Uiso 1 1 calc R U . . .
C26A C 1.1373(9) 0.52475(15) 0.28045(14) 0.0455(14) Uani 1 1 d . . . . .
H26A H 1.253092 0.528673 0.299047 0.055 Uiso 1 1 calc R U . . .
C27A C 1.0449(10) 0.48099(18) 0.3703(2) 0.0532(15) Uani 1 1 d . . . . .
H27A H 0.996349 0.458340 0.392322 0.064 Uiso 1 1 calc R U . . .
C28A C 1.1755(12) 0.55124(19) 0.23741(16) 0.065(2) Uani 1 1 d . . . . .
C29A C 1.0303(13) 0.5734(3) 0.21256(18) 0.102(3) Uani 1 1 d . . . . .
H29D H 0.945425 0.546190 0.202977 0.153 Uiso 1 1 d R U . . .
H29E H 1.083945 0.590760 0.187627 0.153 Uiso 1 1 d R U . . .
H29F H 0.961765 0.598440 0.229917 0.153 Uiso 1 1 d R U . . .
C30A C 1.3660(14) 0.5520(3) 0.2222(2) 0.115(3) Uani 1 1 d . . . . .
H30C H 1.460833 0.537045 0.239230 0.138 Uiso 1 1 d R U . . .
H30D H 1.396633 0.567885 0.195720 0.138 Uiso 1 1 d 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 H1 0.8400 . ?
O1 C1 1.369(7) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
O1B H1B 0.8400 . ?
O1B C3B 1.454(5) . ?
O2B C27B 1.179(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.527(5) . ?
C1B C6B 1.555(5) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.505(7) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.543(6) . ?
C4B C5B 1.560(5) . ?
C4B C7B 1.541(6) . ?
C4B C8B 1.533(7) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.556(6) . ?
C5B C10B 1.529(5) . ?
C6B C9B 1.535(6) . ?
C6B C13B 1.576(5) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10B C11B 1.531(5) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C11B C12B 1.539(6) . ?
C12B C13B 1.572(5) . ?
C12B C14B 1.550(5) . ?
C12B C15B 1.590(5) . ?
C13B H13B 1.0000 . ?
C13B C18B 1.533(6) . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C15B C16B 1.558(6) . ?
C15B C19B 1.540(6) . ?
C15B C20B 1.559(5) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.525(5) . ?
C16B C23B 1.537(5) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C17B C18B 1.522(5) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C20B C21B 1.541(5) . ?
C21B H21A 0.9900 . ?
C21B H21B 0.9900 . ?
C21B C22B 1.519(7) . ?
C22B C23B 1.529(6) . ?
C22B C24B 1.547(6) . ?
C22B C27B 1.512(8) . ?
C23B H23B 1.0000 . ?
C23B C26B 1.537(6) . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C24B C25B 1.524(8) . ?
C25B H25A 0.9900 . ?
C25B H25B 0.9900 . ?
C25B C26B 1.564(6) . ?
C26B H26B 1.0000 . ?
C26B C28B 1.505(6) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.519(9) . ?
C28B C30B 1.317(8) . ?
C29B H29A 0.9603 . ?
C29B H29B 0.9603 . ?
C29B H29C 0.9600 . ?
C30B H30A 0.9300 . ?
C30B H30B 0.9299 . ?
O1A H1A 0.8400 . ?
O1A C3A 1.440(5) . ?
O2A C27A 1.180(7) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.537(5) . ?
C1A C6A 1.556(5) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.494(7) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.534(6) . ?
C4A C5A 1.573(5) . ?
C4A C7A 1.552(6) . ?
C4A C8A 1.518(7) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.543(6) . ?
C5A C10A 1.523(5) . ?
C6A C9A 1.534(6) . ?
C6A C13A 1.577(5) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.527(5) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.533(6) . ?
C12A C13A 1.569(5) . ?
C12A C14A 1.547(6) . ?
C12A C15A 1.603(5) . ?
C13A H13A 1.0000 . ?
C13A C18A 1.530(6) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A C16A 1.572(6) . ?
C15A C19A 1.539(6) . ?
C15A C20A 1.560(5) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.520(5) . ?
C16A C23A 1.525(5) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.519(5) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.536(6) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.529(7) . ?
C22A C23A 1.546(6) . ?
C22A C24A 1.529(6) . ?
C22A C27A 1.514(8) . ?
C23A H23A 1.0000 . ?
C23A C26A 1.539(7) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.527(8) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.568(6) . ?
C26A H26A 1.0000 . ?
C26A C28A 1.505(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.394(9) . ?
C28A C30A 1.421(10) . ?
C29A H29D 0.9599 . ?
C29A H29E 0.9599 . ?
C29A H29F 0.9604 . ?
C30A H30C 0.9299 . ?
C30A H30D 0.9303 . ?

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 O1 H1 109.5 . . ?
O1 C1 H1C 109.5 . . ?
O1 C1 H1D 109.5 . . ?
O1 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C3B O1B H1B 109.5 . . ?
H1BA C1B H1BB 107.7 . . ?
C2B C1B H1BA 108.9 . . ?
C2B C1B H1BB 108.9 . . ?
C2B C1B C6B 113.3(3) . . ?
C6B C1B H1BA 108.9 . . ?
C6B C1B H1BB 108.9 . . ?
C1B C2B H2BA 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
H2BA C2B H2BB 107.9 . . ?
C3B C2B C1B 111.7(4) . . ?
C3B C2B H2BA 109.3 . . ?
C3B C2B H2BB 109.3 . . ?
O1B C3B C2B 106.4(4) . . ?
O1B C3B H3B 108.0 . . ?
O1B C3B C4B 111.9(3) . . ?
C2B C3B H3B 108.0 . . ?
C2B C3B C4B 114.2(3) . . ?
C4B C3B H3B 108.0 . . ?
C3B C4B C5B 106.8(3) . . ?
C7B C4B C3B 110.7(4) . . ?
C7B C4B C5B 114.0(3) . . ?
C8B C4B C3B 108.3(4) . . ?
C8B C4B C5B 109.1(4) . . ?
C8B C4B C7B 107.8(4) . . ?
C4B C5B H5B 104.2 . . ?
C6B C5B C4B 117.2(4) . . ?
C6B C5B H5B 104.2 . . ?
C10B C5B C4B 114.8(3) . . ?
C10B C5B H5B 104.2 . . ?
C10B C5B C6B 110.6(3) . . ?
C1B C6B C5B 106.6(3) . . ?
C1B C6B C13B 107.4(3) . . ?
C5B C6B C13B 107.3(3) . . ?
C9B C6B C1B 108.0(4) . . ?
C9B C6B C5B 114.2(3) . . ?
C9B C6B C13B 112.9(3) . . ?
C4B C7B H7BA 109.5 . . ?
C4B C7B H7BB 109.5 . . ?
C4B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6B C9B H9BA 109.5 . . ?
C6B C9B H9BB 109.5 . . ?
C6B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C5B C10B H10A 109.6 . . ?
C5B C10B H10B 109.6 . . ?
C5B C10B C11B 110.4(3) . . ?
H10A C10B H10B 108.1 . . ?
C11B C10B H10A 109.6 . . ?
C11B C10B H10B 109.6 . . ?
C10B C11B H11A 108.9 . . ?
C10B C11B H11B 108.9 . . ?
C10B C11B C12B 113.4(4) . . ?
H11A C11B H11B 107.7 . . ?
C12B C11B H11A 108.9 . . ?
C12B C11B H11B 108.9 . . ?
C11B C12B C13B 108.0(3) . . ?
C11B C12B C14B 107.4(3) . . ?
C11B C12B C15B 110.9(3) . . ?
C13B C12B C15B 108.6(3) . . ?
C14B C12B C13B 111.6(4) . . ?
C14B C12B C15B 110.3(3) . . ?
C6B C13B H13B 104.9 . . ?
C12B C13B C6B 116.7(3) . . ?
C12B C13B H13B 104.9 . . ?
C18B C13B C6B 113.9(3) . . ?
C18B C13B C12B 110.3(3) . . ?
C18B C13B H13B 104.9 . . ?
C12B C14B H14A 109.5 . . ?
C12B C14B H14B 109.5 . . ?
C12B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C16B C15B C12B 108.9(3) . . ?
C16B C15B C20B 109.0(3) . . ?
C19B C15B C12B 111.4(3) . . ?
C19B C15B C16B 109.9(3) . . ?
C19B C15B C20B 107.2(4) . . ?
C20B C15B C12B 110.4(3) . . ?
C15B C16B H16B 106.4 . . ?
C17B C16B C15B 111.3(3) . . ?
C17B C16B H16B 106.4 . . ?
C17B C16B C23B 114.6(3) . . ?
C23B C16B C15B 111.3(4) . . ?
C23B C16B H16B 106.4 . . ?
C16B C17B H17A 109.4 . . ?
C16B C17B H17B 109.4 . . ?
H17A C17B H17B 108.0 . . ?
C18B C17B C16B 111.0(3) . . ?
C18B C17B H17A 109.4 . . ?
C18B C17B H17B 109.4 . . ?
C13B C18B H18A 109.2 . . ?
C13B C18B H18B 109.2 . . ?
C17B C18B C13B 112.2(4) . . ?
C17B C18B H18A 109.2 . . ?
C17B C18B H18B 109.2 . . ?
H18A C18B H18B 107.9 . . ?
C15B C19B H19A 109.5 . . ?
C15B C19B H19B 109.5 . . ?
C15B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C15B C20B H20A 108.6 . . ?
C15B C20B H20B 108.6 . . ?
H20A C20B H20B 107.6 . . ?
C21B C20B C15B 114.5(3) . . ?
C21B C20B H20A 108.6 . . ?
C21B C20B H20B 108.6 . . ?
C20B C21B H21A 109.8 . . ?
C20B C21B H21B 109.8 . . ?
H21A C21B H21B 108.2 . . ?
C22B C21B C20B 109.4(4) . . ?
C22B C21B H21A 109.8 . . ?
C22B C21B H21B 109.8 . . ?
C21B C22B C23B 109.8(3) . . ?
C21B C22B C24B 116.6(5) . . ?
C23B C22B C24B 101.4(3) . . ?
C27B C22B C21B 108.7(4) . . ?
C27B C22B C23B 115.2(5) . . ?
C27B C22B C24B 105.2(4) . . ?
C16B C23B H23B 106.2 . . ?
C22B C23B C16B 111.2(3) . . ?
C22B C23B H23B 106.2 . . ?
C22B C23B C26B 105.7(3) . . ?
C26B C23B C16B 120.5(4) . . ?
C26B C23B H23B 106.2 . . ?
C22B C24B H24A 111.1 . . ?
C22B C24B H24B 111.1 . . ?
H24A C24B H24B 109.1 . . ?
C25B C24B C22B 103.4(4) . . ?
C25B C24B H24A 111.1 . . ?
C25B C24B H24B 111.1 . . ?
C24B C25B H25A 110.2 . . ?
C24B C25B H25B 110.2 . . ?
C24B C25B C26B 107.7(4) . . ?
H25A C25B H25B 108.5 . . ?
C26B C25B H25A 110.2 . . ?
C26B C25B H25B 110.2 . . ?
C23B C26B C25B 103.2(4) . . ?
C23B C26B H26B 108.4 . . ?
C25B C26B H26B 108.4 . . ?
C28B C26B C23B 116.5(4) . . ?
C28B C26B C25B 111.7(4) . . ?
C28B C26B H26B 108.4 . . ?
O2B C27B C22B 128.9(6) . . ?
O2B C27B H27B 115.6 . . ?
C22B C27B H27B 115.6 . . ?
C26B C28B C29B 117.8(5) . . ?
C30B C28B C26B 122.4(6) . . ?
C30B C28B C29B 119.9(6) . . ?
C28B C29B H29A 109.5 . . ?
C28B C29B H29B 109.5 . . ?
C28B C29B H29C 109.5 . . ?
H29A C29B H29B 109.4 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C28B C30B H30A 119.8 . . ?
C28B C30B H30B 120.2 . . ?
H30A C30B H30B 120.0 . . ?
C3A O1A H1A 109.5 . . ?
H1AA C1A H1AB 107.7 . . ?
C2A C1A H1AA 108.8 . . ?
C2A C1A H1AB 108.8 . . ?
C2A C1A C6A 113.6(3) . . ?
C6A C1A H1AA 108.8 . . ?
C6A C1A H1AB 108.8 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.1 . . ?
C3A C2A C1A 110.8(4) . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
O1A C3A C2A 107.4(4) . . ?
O1A C3A H3A 107.7 . . ?
O1A C3A C4A 111.5(4) . . ?
C2A C3A H3A 107.7 . . ?
C2A C3A C4A 114.5(4) . . ?
C4A C3A H3A 107.7 . . ?
C3A C4A C5A 106.1(3) . . ?
C3A C4A C7A 111.6(4) . . ?
C7A C4A C5A 114.2(4) . . ?
C8A C4A C3A 107.5(4) . . ?
C8A C4A C5A 110.0(4) . . ?
C8A C4A C7A 107.2(4) . . ?
C4A C5A H5A 104.1 . . ?
C6A C5A C4A 116.5(4) . . ?
C6A C5A H5A 104.1 . . ?
C10A C5A C4A 115.8(3) . . ?
C10A C5A H5A 104.1 . . ?
C10A C5A C6A 110.5(4) . . ?
C1A C6A C13A 106.9(3) . . ?
C5A C6A C1A 108.0(3) . . ?
C5A C6A C13A 107.9(3) . . ?
C9A C6A C1A 108.5(4) . . ?
C9A C6A C5A 113.3(3) . . ?
C9A C6A C13A 112.0(3) . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C9A H9AA 109.5 . . ?
C6A C9A H9AB 109.5 . . ?
C6A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10C 109.3 . . ?
C5A C10A H10D 109.3 . . ?
C5A C10A C11A 111.4(3) . . ?
H10C C10A H10D 108.0 . . ?
C11A C10A H10C 109.3 . . ?
C11A C10A H10D 109.3 . . ?
C10A C11A H11C 108.6 . . ?
C10A C11A H11D 108.6 . . ?
C10A C11A C12A 114.6(4) . . ?
H11C C11A H11D 107.6 . . ?
C12A C11A H11C 108.6 . . ?
C12A C11A H11D 108.6 . . ?
C11A C12A C13A 108.5(3) . . ?
C11A C12A C14A 107.3(3) . . ?
C11A C12A C15A 111.3(4) . . ?
C13A C12A C15A 108.0(3) . . ?
C14A C12A C13A 112.1(4) . . ?
C14A C12A C15A 109.7(3) . . ?
C6A C13A H13A 104.6 . . ?
C12A C13A C6A 116.3(3) . . ?
C12A C13A H13A 104.6 . . ?
C18A C13A C6A 113.6(3) . . ?
C18A C13A C12A 111.8(3) . . ?
C18A C13A H13A 104.6 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C16A C15A C12A 108.4(3) . . ?
C19A C15A C12A 111.1(3) . . ?
C19A C15A C16A 110.8(3) . . ?
C19A C15A C20A 106.3(4) . . ?
C20A C15A C12A 111.1(3) . . ?
C20A C15A C16A 109.2(3) . . ?
C15A C16A H16A 106.3 . . ?
C17A C16A C15A 111.7(3) . . ?
C17A C16A H16A 106.3 . . ?
C17A C16A C23A 114.0(3) . . ?
C23A C16A C15A 111.5(4) . . ?
C23A C16A H16A 106.3 . . ?
C16A C17A H17C 109.3 . . ?
C16A C17A H17D 109.3 . . ?
H17C C17A H17D 107.9 . . ?
C18A C17A C16A 111.7(3) . . ?
C18A C17A H17C 109.3 . . ?
C18A C17A H17D 109.3 . . ?
C13A C18A H18C 109.3 . . ?
C13A C18A H18D 109.3 . . ?
C17A C18A C13A 111.5(4) . . ?
C17A C18A H18C 109.3 . . ?
C17A C18A H18D 109.3 . . ?
H18C C18A H18D 108.0 . . ?
C15A C19A H19D 109.5 . . ?
C15A C19A H19E 109.5 . . ?
C15A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C15A C20A H20C 108.8 . . ?
C15A C20A H20D 108.8 . . ?
H20C C20A H20D 107.6 . . ?
C21A C20A C15A 114.0(3) . . ?
C21A C20A H20C 108.8 . . ?
C21A C20A H20D 108.8 . . ?
C20A C21A H21C 109.7 . . ?
C20A C21A H21D 109.7 . . ?
H21C C21A H21D 108.2 . . ?
C22A C21A C20A 110.0(4) . . ?
C22A C21A H21C 109.7 . . ?
C22A C21A H21D 109.7 . . ?
C21A C22A C23A 109.1(4) . . ?
C21A C22A C24A 117.1(5) . . ?
C24A C22A C23A 101.6(3) . . ?
C27A C22A C21A 108.7(4) . . ?
C27A C22A C23A 114.7(4) . . ?
C27A C22A C24A 105.7(4) . . ?
C16A C23A C22A 111.2(3) . . ?
C16A C23A H23A 106.8 . . ?
C16A C23A C26A 120.4(4) . . ?
C22A C23A H23A 106.8 . . ?
C26A C23A C22A 104.0(3) . . ?
C26A C23A H23A 106.8 . . ?
C22A C24A H24C 110.8 . . ?
C22A C24A H24D 110.8 . . ?
H24C C24A H24D 108.9 . . ?
C25A C24A C22A 104.6(4) . . ?
C25A C24A H24C 110.8 . . ?
C25A C24A H24D 110.8 . . ?
C24A C25A H25C 110.3 . . ?
C24A C25A H25D 110.3 . . ?
C24A C25A C26A 106.9(4) . . ?
H25C C25A H25D 108.6 . . ?
C26A C25A H25C 110.3 . . ?
C26A C25A H25D 110.3 . . ?
C23A C26A C25A 103.8(4) . . ?
C23A C26A H26A 108.0 . . ?
C25A C26A H26A 108.0 . . ?
C28A C26A C23A 117.5(5) . . ?
C28A C26A C25A 111.2(4) . . ?
C28A C26A H26A 108.0 . . ?
O2A C27A C22A 128.7(5) . . ?
O2A C27A H27A 115.7 . . ?
C22A C27A H27A 115.7 . . ?
C29A C28A C26A 121.8(7) . . ?
C29A C28A C30A 120.6(6) . . ?
C30A C28A C26A 117.6(7) . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.3 . . ?
C28A C29A H29F 109.6 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.4 . . ?
C28A C30A H30C 119.2 . . ?
C28A C30A H30D 120.7 . . ?
H30C C30A H30D 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O1B 0.84 1.88 2.706(5) 166.6 . yes
O1B H1B O1A 0.84 1.87 2.702(5) 170.4 3_466 yes
O1A H1A O1 0.84 1.91 2.729(6) 164.1 3_466 yes

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
O1B C3B C4B C5B -173.7(4) . . . . ?
O1B C3B C4B C7B -49.1(5) . . . . ?
O1B C3B C4B C8B 68.9(5) . . . . ?
C1B C2B C3B O1B -179.7(3) . . . . ?
C1B C2B C3B C4B 56.4(5) . . . . ?
C1B C6B C13B C12B -167.1(3) . . . . ?
C1B C6B C13B C18B 62.6(4) . . . . ?
C2B C1B C6B C5B 52.9(5) . . . . ?
C2B C1B C6B C9B -70.3(5) . . . . ?
C2B C1B C6B C13B 167.6(4) . . . . ?
C2B C3B C4B C5B -52.8(5) . . . . ?
C2B C3B C4B C7B 71.9(5) . . . . ?
C2B C3B C4B C8B -170.1(4) . . . . ?
C3B C4B C5B C6B 53.8(5) . . . . ?
C3B C4B C5B C10B -173.9(4) . . . . ?
C4B C5B C6B C1B -54.1(4) . . . . ?
C4B C5B C6B C9B 65.1(4) . . . . ?
C4B C5B C6B C13B -168.9(3) . . . . ?
C4B C5B C10B C11B 162.3(4) . . . . ?
C5B C6B C13B C12B -52.8(4) . . . . ?
C5B C6B C13B C18B 176.9(3) . . . . ?
C5B C10B C11B C12B 60.2(4) . . . . ?
C6B C1B C2B C3B -56.3(5) . . . . ?
C6B C5B C10B C11B -62.3(5) . . . . ?
C6B C13B C18B C17B -169.2(3) . . . . ?
C7B C4B C5B C6B -68.8(5) . . . . ?
C7B C4B C5B C10B 63.5(5) . . . . ?
C8B C4B C5B C6B 170.7(3) . . . . ?
C8B C4B C5B C10B -57.0(5) . . . . ?
C9B C6B C13B C12B 74.0(5) . . . . ?
C9B C6B C13B C18B -56.4(4) . . . . ?
C10B C5B C6B C1B 171.7(3) . . . . ?
C10B C5B C6B C9B -69.1(4) . . . . ?
C10B C5B C6B C13B 56.9(4) . . . . ?
C10B C11B C12B C13B -51.5(4) . . . . ?
C10B C11B C12B C14B 68.9(4) . . . . ?
C10B C11B C12B C15B -170.5(3) . . . . ?
C11B C12B C13B C6B 49.7(4) . . . . ?
C11B C12B C13B C18B -178.3(3) . . . . ?
C11B C12B C15B C16B 176.8(3) . . . . ?
C11B C12B C15B C19B 55.4(4) . . . . ?
C11B C12B C15B C20B -63.5(4) . . . . ?
C12B C13B C18B C17B 57.4(4) . . . . ?
C12B C15B C16B C17B -58.6(4) . . . . ?
C12B C15B C16B C23B 172.2(3) . . . . ?
C12B C15B C20B C21B -171.3(4) . . . . ?
C13B C12B C15B C16B 58.3(4) . . . . ?
C13B C12B C15B C19B -63.1(4) . . . . ?
C13B C12B C15B C20B 177.9(3) . . . . ?
C14B C12B C13B C6B -68.1(4) . . . . ?
C14B C12B C13B C18B 63.9(4) . . . . ?
C14B C12B C15B C16B -64.3(4) . . . . ?
C14B C12B C15B C19B 174.3(4) . . . . ?
C14B C12B C15B C20B 55.3(5) . . . . ?
C15B C12B C13B C6B 170.1(3) . . . . ?
C15B C12B C13B C18B -57.9(4) . . . . ?
C15B C16B C17B C18B 57.3(5) . . . . ?
C15B C16B C23B C22B -58.4(5) . . . . ?
C15B C16B C23B C26B 177.2(3) . . . . ?
C15B C20B C21B C22B 55.5(5) . . . . ?
C16B C15B C20B C21B -51.7(5) . . . . ?
C16B C17B C18B C13B -56.6(4) . . . . ?
C16B C23B C26B C25B 153.9(4) . . . . ?
C16B C23B C26B C28B -83.4(5) . . . . ?
C17B C16B C23B C22B 174.2(4) . . . . ?
C17B C16B C23B C26B 49.8(5) . . . . ?
C19B C15B C16B C17B 63.7(4) . . . . ?
C19B C15B C16B C23B -65.4(4) . . . . ?
C19B C15B C20B C21B 67.2(5) . . . . ?
C20B C15B C16B C17B -179.0(3) . . . . ?
C20B C15B C16B C23B 51.8(4) . . . . ?
C20B C21B C22B C23B -58.4(5) . . . . ?
C20B C21B C22B C24B -172.9(4) . . . . ?
C20B C21B C22B C27B 68.4(5) . . . . ?
C21B C22B C23B C16B 61.4(5) . . . . ?
C21B C22B C23B C26B -166.2(4) . . . . ?
C21B C22B C24B C25B 159.6(4) . . . . ?
C21B C22B C27B O2B -135.8(6) . . . . ?
C22B C23B C26B C25B 26.9(5) . . . . ?
C22B C23B C26B C28B 149.7(4) . . . . ?
C22B C24B C25B C26B -24.5(6) . . . . ?
C23B C16B C17B C18B -175.3(4) . . . . ?
C23B C22B C24B C25B 40.4(5) . . . . ?
C23B C22B C27B O2B -12.1(8) . . . . ?
C23B C26B C28B C29B -48.5(6) . . . . ?
C23B C26B C28B C30B 132.4(5) . . . . ?
C24B C22B C23B C16B -174.6(4) . . . . ?
C24B C22B C23B C26B -42.2(5) . . . . ?
C24B C22B C27B O2B 98.6(7) . . . . ?
C24B C25B C26B C23B -1.1(5) . . . . ?
C24B C25B C26B C28B -127.0(5) . . . . ?
C25B C26B C28B C29B 69.7(6) . . . . ?
C25B C26B C28B C30B -109.4(6) . . . . ?
C27B C22B C23B C16B -61.7(5) . . . . ?
C27B C22B C23B C26B 70.7(5) . . . . ?
C27B C22B C24B C25B -79.8(5) . . . . ?
O1A C3A C4A C5A -178.0(4) . . . . ?
O1A C3A C4A C7A -53.0(5) . . . . ?
O1A C3A C4A C8A 64.3(5) . . . . ?
C1A C2A C3A O1A -177.4(4) . . . . ?
C1A C2A C3A C4A 58.2(5) . . . . ?
C1A C6A C13A C12A -169.4(4) . . . . ?
C1A C6A C13A C18A 58.7(5) . . . . ?
C2A C1A C6A C5A 50.8(5) . . . . ?
C2A C1A C6A C9A -72.4(5) . . . . ?
C2A C1A C6A C13A 166.7(4) . . . . ?
C2A C3A C4A C5A -55.8(5) . . . . ?
C2A C3A C4A C7A 69.2(5) . . . . ?
C2A C3A C4A C8A -173.5(4) . . . . ?
C3A C4A C5A C6A 54.3(5) . . . . ?
C3A C4A C5A C10A -173.3(4) . . . . ?
C4A C5A C6A C1A -52.7(4) . . . . ?
C4A C5A C6A C9A 67.6(5) . . . . ?
C4A C5A C6A C13A -167.9(3) . . . . ?
C4A C5A C10A C11A 164.1(4) . . . . ?
C5A C6A C13A C12A -53.5(5) . . . . ?
C5A C6A C13A C18A 174.7(3) . . . . ?
C5A C10A C11A C12A 57.2(5) . . . . ?
C6A C1A C2A C3A -54.6(6) . . . . ?
C6A C5A C10A C11A -60.7(5) . . . . ?
C6A C13A C18A C17A -168.7(3) . . . . ?
C7A C4A C5A C6A -69.0(5) . . . . ?
C7A C4A C5A C10A 63.4(6) . . . . ?
C8A C4A C5A C6A 170.4(4) . . . . ?
C8A C4A C5A C10A -57.2(5) . . . . ?
C9A C6A C13A C12A 71.9(5) . . . . ?
C9A C6A C13A C18A -60.0(5) . . . . ?
C10A C5A C6A C1A 172.5(3) . . . . ?
C10A C5A C6A C9A -67.3(4) . . . . ?
C10A C5A C6A C13A 57.3(4) . . . . ?
C10A C11A C12A C13A -48.8(4) . . . . ?
C10A C11A C12A C14A 72.4(4) . . . . ?
C10A C11A C12A C15A -167.5(3) . . . . ?
C11A C12A C13A C6A 48.4(5) . . . . ?
C11A C12A C13A C18A -178.9(4) . . . . ?
C11A C12A C15A C16A 176.4(3) . . . . ?
C11A C12A C15A C19A 54.4(4) . . . . ?
C11A C12A C15A C20A -63.7(4) . . . . ?
C12A C13A C18A C17A 57.3(4) . . . . ?
C12A C15A C16A C17A -58.1(4) . . . . ?
C12A C15A C16A C23A 173.0(3) . . . . ?
C12A C15A C20A C21A -171.1(4) . . . . ?
C13A C12A C15A C16A 57.4(4) . . . . ?
C13A C12A C15A C19A -64.6(5) . . . . ?
C13A C12A C15A C20A 177.4(4) . . . . ?
C14A C12A C13A C6A -69.9(5) . . . . ?
C14A C12A C13A C18A 62.8(4) . . . . ?
C14A C12A C15A C16A -65.0(4) . . . . ?
C14A C12A C15A C19A 173.1(4) . . . . ?
C14A C12A C15A C20A 55.0(5) . . . . ?
C15A C12A C13A C6A 169.2(4) . . . . ?
C15A C12A C13A C18A -58.1(4) . . . . ?
C15A C16A C17A C18A 57.1(5) . . . . ?
C15A C16A C23A C22A -58.2(5) . . . . ?
C15A C16A C23A C26A 179.8(3) . . . . ?
C15A C20A C21A C22A 56.3(5) . . . . ?
C16A C15A C20A C21A -51.6(5) . . . . ?
C16A C17A C18A C13A -55.7(5) . . . . ?
C16A C23A C26A C25A 155.2(4) . . . . ?
C16A C23A C26A C28A -81.6(6) . . . . ?
C17A C16A C23A C22A 174.1(4) . . . . ?
C17A C16A C23A C26A 52.2(6) . . . . ?
C19A C15A C16A C17A 64.0(4) . . . . ?
C19A C15A C16A C23A -64.9(4) . . . . ?
C19A C15A C20A C21A 67.9(5) . . . . ?
C20A C15A C16A C17A -179.3(3) . . . . ?
C20A C15A C16A C23A 51.8(4) . . . . ?
C20A C21A C22A C23A -58.9(5) . . . . ?
C20A C21A C22A C24A -173.5(4) . . . . ?
C20A C21A C22A C27A 66.9(5) . . . . ?
C21A C22A C23A C16A 61.3(5) . . . . ?
C21A C22A C23A C26A -167.6(4) . . . . ?
C21A C22A C24A C25A 158.4(4) . . . . ?
C21A C22A C27A O2A -139.6(6) . . . . ?
C22A C23A C26A C25A 29.8(5) . . . . ?
C22A C23A C26A C28A 153.1(5) . . . . ?
C22A C24A C25A C26A -21.6(6) . . . . ?
C23A C16A C17A C18A -175.3(4) . . . . ?
C23A C22A C24A C25A 39.7(6) . . . . ?
C23A C22A C27A O2A -17.2(8) . . . . ?
C23A C26A C28A C29A -28.7(7) . . . . ?
C23A C26A C28A C30A 152.6(5) . . . . ?
C24A C22A C23A C16A -174.4(5) . . . . ?
C24A C22A C23A C26A -43.4(5) . . . . ?
C24A C22A C27A O2A 93.9(7) . . . . ?
C24A C25A C26A C23A -5.3(6) . . . . ?
C24A C25A C26A C28A -132.5(6) . . . . ?
C25A C26A C28A C29A 90.7(6) . . . . ?
C25A C26A C28A C30A -87.9(7) . . . . ?
C27A C22A C23A C16A -60.9(6) . . . . ?
C27A C22A C23A C26A 70.1(5) . . . . ?
C27A C22A C24A C25A -80.4(5) . . . . ?

_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 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.790
####################################################################### 
# 
# 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_shi_6129_miha_auto
_database_code_depnum_ccdc_archive 'CCDC 2257744'
loop_
_audit_author_name
_audit_author_address
'Sergiu shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_audit_creation_date             2023-07-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H59 N O'
_chemical_formula_sum            'C35 H59 N O'
_chemical_formula_weight         509.83
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H10N2O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   37.2840(16)
_cell_length_b                   12.3609(5)
_cell_length_c                   6.9822(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3217.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9490
_cell_measurement_theta_min      1.8430
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
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    1.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12440
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.740
_diffrn_reflns_theta_min         1.736
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.878
_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 -33.75   0.75   20.00    --  -20.27 138.00 -41.00   71
  2  ω    -35.00  85.00   0.75   20.00    --   22.46   3.00 -39.00  160
  3  ω    -94.00 -61.75   0.75   20.00    --  -20.27-178.00-180.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0181390000
_diffrn_orient_matrix_UB_12      -0.0171960000
_diffrn_orient_matrix_UB_13      -0.0025359000
_diffrn_orient_matrix_UB_21      -0.0056874000
_diffrn_orient_matrix_UB_22      0.0547537000
_diffrn_orient_matrix_UB_23      -0.0013270000
_diffrn_orient_matrix_UB_31      0.0005351000
_diffrn_orient_matrix_UB_32      -0.0002725000
_diffrn_orient_matrix_UB_33      -0.1015678000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                4205
_reflns_number_total             7245
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0822
_refine_ls_restrained_S_all      0.993
_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)+(0.1134P)²+0.4341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2361
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C29-C30X \\sim C29-C30
 with sigma of 0.0001
 C32-C31X \\sim C32X-C31
 with sigma of 0.0001
 C31X-C30X \\sim C31-C30
 with sigma of 0.0001
3. Others
 Fixed Sof: C30X(0.5) H30A(0.5) H30B(0.5) C32(0.5) H32A(0.5) H32B(0.5)
 H32C(0.5) C30(0.5) H30C(0.5) H30D(0.5) C32X(0.5) H32D(0.5) H32E(0.5) H32F(0.5)
 H29A(0.5) H29B(0.5) H29C(0.5) H29D(0.5) C31X(0.5) H31A(0.5) H31B(0.5) C31(0.5)
 H31C(0.5) H31D(0.5)
4.a Riding coordinates:
 O1(H1), C35(H35A,H35B,H35C), C30X(H30A,H30B), C32(H32A,H32B,H32C), C8(H8A,H8B,
 H8C), C30(H30C,H30D), C32X(H32D,H32E,H32F), C19(H19A,H19B,H19C), C34(H34A,
 H34B), C29(H29A,H29B), C29(H29C,H29D), C31X(H31A,H31B), C31(H31C,H31D),
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
4.b Ternary CH refined with riding coordinates:
 C26(H26), C5(H5), C13(H13), C3(H3), C16(H16), C23(H23)
4.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C28(H28A,H28B), C10(H10A,H10B), C20(H20A,H20B), C1(H1A,H1B),
 C11(H11A,H11B), C25(H25A,H25B), C24(H24A,H24B), C17(H17A,H17B), C18(H18A,H18B),
  C21(H21A,H21B)
4.d Aromatic/amide H refined with riding coordinates:
 C27(H27)
4.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.12224(9) 0.6571(3) 0.6602(5) 0.0783(11) Uani 1 1 d . . . . .
H1 H 0.115404 0.689197 0.564071 0.117 Uiso 1 1 d R U . . .
N1 N 0.40568(13) 0.2938(4) 0.6859(7) 0.0767(13) Uani 1 1 d . . . . .
C26 C 0.41861(14) 0.6253(5) 0.8338(9) 0.0710(15) Uani 1 1 d . . . . .
H26 H 0.413761 0.585447 0.952408 0.085 Uiso 1 1 calc R U . . .
C6 C 0.23222(11) 0.5608(3) 0.7810(5) 0.0436(10) Uani 1 1 d . . . . .
C2 C 0.17545(13) 0.6746(4) 0.8455(7) 0.0630(13) Uani 1 1 d . . . . .
H2A H 0.166018 0.625412 0.941270 0.076 Uiso 1 1 calc R U . . .
H2B H 0.167750 0.747190 0.878684 0.076 Uiso 1 1 calc R U . . .
C35 C 0.4219(3) 0.8193(6) 0.7146(18) 0.160(4) Uani 1 1 d . . . . .
H35A H 0.444057 0.806668 0.648222 0.240 Uiso 1 1 d R U . . .
H35B H 0.421537 0.892118 0.762612 0.240 Uiso 1 1 d R U . . .
H35C H 0.402197 0.809058 0.628062 0.240 Uiso 1 1 d R U . . .
C28 C 0.4093(2) 0.2157(6) 0.8461(12) 0.107(2) Uani 1 1 d . . . . .
H28A H 0.406746 0.254333 0.966255 0.128 Uiso 1 1 calc R U . . .
H28B H 0.389872 0.163524 0.838317 0.128 Uiso 1 1 calc R U . . .
C5 C 0.21353(11) 0.5290(3) 0.5901(5) 0.0440(10) Uani 1 1 d . . . . .
H5 H 0.220679 0.586206 0.500737 0.053 Uiso 1 1 calc R U . . .
C30X C 0.4591(2) 0.1193(6) 1.0156(5) 0.184(9) Uiso 0.5 1 d D . P A 2
H30A H 0.482274 0.092639 0.973440 0.221 Uiso 0.5 1 d R U P A 2
H30B H 0.445594 0.055869 1.054060 0.221 Uiso 0.5 1 d R U P A 2
C12 C 0.29266(11) 0.4844(3) 0.6294(5) 0.0436(10) Uani 1 1 d . . . . .
C32 C 0.4911(2) 0.2733(5) 1.255(3) 0.32(2) Uiso 0.5 1 d D . P A 2
H32A H 0.486958 0.275489 1.390264 0.475 Uiso 0.5 1 d R U P A 2
H32B H 0.483808 0.340679 1.198404 0.475 Uiso 0.5 1 d R U P A 2
H32C H 0.516128 0.261549 1.230454 0.475 Uiso 0.5 1 d R U P A 2
C10 C 0.23044(13) 0.4270(4) 0.5070(6) 0.0548(12) Uani 1 1 d . . . . .
H10A H 0.228628 0.368497 0.599062 0.066 Uiso 1 1 calc R U . . .
H10B H 0.217622 0.405711 0.392131 0.066 Uiso 1 1 calc R U . . .
C8 C 0.15896(14) 0.5205(6) 0.3768(7) 0.0775(17) Uani 1 1 d . . . . .
H8A H 0.170617 0.574052 0.299096 0.116 Uiso 1 1 d R U . . .
H8B H 0.133457 0.530472 0.370306 0.116 Uiso 1 1 d R U . . .
H8C H 0.164987 0.449642 0.330536 0.116 Uiso 1 1 d R U . . .
C15 C 0.33062(12) 0.5277(4) 0.5555(6) 0.0445(10) Uani 1 1 d . . . . .
C33 C 0.41846(16) 0.7433(6) 0.8786(13) 0.094(2) Uani 1 1 d . . . . .
C13 C 0.27278(11) 0.5795(4) 0.7330(5) 0.0440(10) Uani 1 1 d . . . . .
H13 H 0.272961 0.639188 0.640668 0.053 Uiso 1 1 calc R U . . .
C30 C 0.47162(15) 0.2187(6) 0.9237(6) 0.122(5) Uiso 0.5 1 d D . P A 1
H30C H 0.473724 0.283336 0.845792 0.147 Uiso 0.5 1 d R U P A 1
H30D H 0.492874 0.175186 0.901462 0.147 Uiso 0.5 1 d R U P A 1
C20 C 0.34973(13) 0.4389(4) 0.4384(7) 0.0575(12) Uani 1 1 d . . . . .
H20A H 0.347206 0.370589 0.505608 0.069 Uiso 1 1 calc R U . . .
H20B H 0.337686 0.431643 0.315961 0.069 Uiso 1 1 calc R U . . .
C32X C 0.4845(4) 0.1600(6) 1.2935(10) 0.34(2) Uiso 0.5 1 d D . P A 1
H32D H 0.508308 0.136001 1.261496 0.504 Uiso 0.5 1 d R U P A 1
H32E H 0.468658 0.098861 1.297676 0.504 Uiso 0.5 1 d R U P A 1
H32F H 0.484908 0.194701 1.416456 0.504 Uiso 0.5 1 d R U P A 1
C3 C 0.16047(12) 0.6450(4) 0.6530(7) 0.0556(12) Uani 1 1 d . . . . .
H3 H 0.169689 0.697374 0.559866 0.067 Uiso 1 1 calc R U . . .
C1 C 0.21629(13) 0.6697(4) 0.8479(7) 0.0587(12) Uani 1 1 d . . . . .
H1A H 0.224528 0.684094 0.977148 0.070 Uiso 1 1 calc R U . . .
H1B H 0.225521 0.726743 0.766133 0.070 Uiso 1 1 calc R U . . .
C16 C 0.35273(12) 0.5622(4) 0.7357(6) 0.0511(11) Uani 1 1 d . . . . .
H16 H 0.353545 0.499106 0.820497 0.061 Uiso 1 1 calc R U . . .
C23 C 0.39144(13) 0.5868(4) 0.6790(7) 0.0586(12) Uani 1 1 d . . . . .
H23 H 0.390671 0.642633 0.579480 0.070 Uiso 1 1 calc R U . . .
C22 C 0.40904(13) 0.4859(4) 0.5897(7) 0.0631(13) Uani 1 1 d . . . . .
C9 C 0.22590(14) 0.4786(5) 0.9445(6) 0.0656(14) Uani 1 1 d . . . . .
H9A H 0.203009 0.492150 1.002745 0.098 Uiso 1 1 calc R U . . .
H9B H 0.244459 0.486057 1.038868 0.098 Uiso 1 1 calc R U . . .
H9C H 0.226292 0.406484 0.893416 0.098 Uiso 1 1 calc R U . . .
C11 C 0.26956(13) 0.4472(4) 0.4590(6) 0.0548(12) Uani 1 1 d . . . . .
H11A H 0.270822 0.501724 0.359421 0.066 Uiso 1 1 calc R U . . .
H11B H 0.279726 0.381011 0.407624 0.066 Uiso 1 1 calc R U . . .
C25 C 0.45548(16) 0.5873(6) 0.7542(11) 0.095(2) Uani 1 1 d . . . . .
H25A H 0.470712 0.649215 0.728305 0.114 Uiso 1 1 calc R U . . .
H25B H 0.467462 0.541254 0.846737 0.114 Uiso 1 1 calc R U . . .
C19 C 0.32616(13) 0.6257(4) 0.4206(6) 0.0577(12) Uani 1 1 d . . . . .
H19A H 0.308318 0.609844 0.325655 0.087 Uiso 1 1 d R U . . .
H19B H 0.348628 0.640584 0.358855 0.087 Uiso 1 1 d R U . . .
H19C H 0.318868 0.687664 0.493734 0.087 Uiso 1 1 d R U . . .
C24 C 0.44821(14) 0.5243(6) 0.5685(10) 0.0844(18) Uani 1 1 d . . . . .
H24A H 0.464387 0.463228 0.556513 0.101 Uiso 1 1 calc R U . . .
H24B H 0.450935 0.570626 0.457340 0.101 Uiso 1 1 calc R U . . .
C17 C 0.33347(12) 0.6514(4) 0.8457(7) 0.0572(12) Uani 1 1 d . . . . .
H17A H 0.332601 0.716039 0.767202 0.069 Uiso 1 1 calc R U . . .
H17B H 0.347046 0.668312 0.960403 0.069 Uiso 1 1 calc R U . . .
C34 C 0.4174(2) 0.7770(8) 1.0584(15) 0.143(4) Uani 1 1 d . . . . .
H34A H 0.418312 0.850375 1.087611 0.171 Uiso 1 1 d R U . . .
H34B H 0.415352 0.726255 1.156111 0.171 Uiso 1 1 d R U . . .
C18 C 0.29537(12) 0.6198(5) 0.9025(6) 0.0606(13) Uani 1 1 d . . . . .
H18A H 0.283608 0.681974 0.959386 0.073 Uiso 1 1 calc R U . . .
H18B H 0.296477 0.563370 0.998899 0.073 Uiso 1 1 calc R U . . .
C29 C 0.4427(2) 0.1587(4) 0.8469(11) 0.176(4) Uiso 1 1 d D . . . .
H29A H 0.439802 0.096123 0.929294 0.211 Uiso 0.5 1 d R U P A 1
H29B H 0.447262 0.132453 0.718254 0.211 Uiso 0.5 1 d R U P A 1
H29C H 0.438602 0.095123 0.768554 0.211 Uiso 0.5 1 d R U P A 2
H29D H 0.460212 0.202443 0.779174 0.211 Uiso 0.5 1 d R U P A 2
C4 C 0.17171(13) 0.5321(4) 0.5858(6) 0.0553(12) Uani 1 1 d . . . . .
C31X C 0.4685(2) 0.1649(4) 1.2012(7) 0.199(11) Uiso 0.5 1 d D . P A 2
H31A H 0.475077 0.105367 1.284569 0.238 Uiso 0.5 1 d R U P A 2
H31B H 0.444437 0.184367 1.241099 0.238 Uiso 0.5 1 d R U P A 2
C27 C 0.40922(15) 0.3915(5) 0.7281(8) 0.0714(15) Uani 1 1 d . . . . .
H27 H 0.412250 0.407887 0.857060 0.086 Uiso 1 1 calc R U . . .
C31 C 0.4710(4) 0.2427(6) 1.1278(5) 0.186(9) Uiso 0.5 1 d D . P A 1
H31C H 0.446525 0.261976 1.159510 0.223 Uiso 0.5 1 d R U P A 1
H31D H 0.485315 0.307976 1.140090 0.223 Uiso 0.5 1 d R U P A 1
C14 C 0.29779(13) 0.3857(4) 0.7632(7) 0.0603(13) Uani 1 1 d . . . . .
H14A H 0.317765 0.343403 0.719664 0.090 Uiso 1 1 d R U . . .
H14B H 0.276465 0.342193 0.761394 0.090 Uiso 1 1 d R U . . .
H14C H 0.302225 0.410383 0.891344 0.090 Uiso 1 1 d R U . . .
C21 C 0.38997(13) 0.4594(5) 0.4015(7) 0.0669(14) Uani 1 1 d . . . . .
H21A H 0.400705 0.395597 0.344370 0.080 Uiso 1 1 calc R U . . .
H21B H 0.392762 0.519126 0.312720 0.080 Uiso 1 1 calc R U . . .
C7 C 0.15289(15) 0.4424(4) 0.7024(8) 0.0713(15) Uani 1 1 d . . . . .
H7A H 0.163694 0.373879 0.673430 0.107 Uiso 1 1 d R U . . .
H7B H 0.127894 0.440379 0.669280 0.107 Uiso 1 1 d R U . . .
H7C H 0.155364 0.457219 0.836700 0.107 Uiso 1 1 d 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 H1 0.8201 . ?
O1 C3 1.434(5) . ?
N1 C28 1.484(8) . ?
N1 C27 1.251(7) . ?
C26 H26 0.9800 . ?
C26 C33 1.492(9) . ?
C26 C23 1.556(7) . ?
C26 C25 1.556(8) . ?
C6 C5 1.554(5) . ?
C6 C13 1.566(6) . ?
C6 C1 1.544(6) . ?
C6 C9 1.547(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.500(7) . ?
C2 C1 1.524(6) . ?
C35 H35A 0.9599 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9599 . ?
C35 C33 1.487(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.433(10) . ?
C5 H5 0.9800 . ?
C5 C10 1.524(6) . ?
C5 C4 1.560(6) . ?
C30X H30A 0.9704 . ?
C30X H30B 0.9700 . ?
C30X C29 1.413(8) . ?
C30X C31X 1.456(5) . ?
C12 C15 1.599(6) . ?
C12 C13 1.566(6) . ?
C12 C11 1.539(6) . ?
C12 C14 1.548(6) . ?
C32 H32A 0.9599 . ?
C32 H32B 0.9601 . ?
C32 H32C 0.9604 . ?
C32 C31X 1.625(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.517(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9598 . ?
C8 H8C 0.9599 . ?
C8 C4 1.542(7) . ?
C15 C20 1.544(6) . ?
C15 C16 1.564(6) . ?
C15 C19 1.543(6) . ?
C33 C34 1.323(11) . ?
C13 H13 0.9800 . ?
C13 C18 1.536(6) . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9699 . ?
C30 C29 1.413(8) . ?
C30 C31 1.456(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.543(7) . ?
C32X H32D 0.9608 . ?
C32X H32E 0.9601 . ?
C32X H32F 0.9599 . ?
C32X C31 1.625(8) . ?
C3 H3 0.9800 . ?
C3 C4 1.531(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C16 H16 0.9800 . ?
C16 C23 1.527(6) . ?
C16 C17 1.523(6) . ?
C23 H23 0.9800 . ?
C23 C22 1.540(7) . ?
C22 C24 1.542(7) . ?
C22 C27 1.515(8) . ?
C22 C21 1.529(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.536(9) . ?
C19 H19A 0.9594 . ?
C19 H19B 0.9602 . ?
C19 H19C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.526(7) . ?
C34 H34A 0.9300 . ?
C34 H34B 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9699 . ?
C29 H29D 0.9698 . ?
C4 C7 1.544(7) . ?
C31X H31A 0.9696 . ?
C31X H31B 0.9707 . ?
C27 H27 0.9300 . ?
C31 H31C 0.9703 . ?
C31 H31D 0.9699 . ?
C14 H14A 0.9596 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9599 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C7 H7A 0.9597 . ?
C7 H7B 0.9607 . ?
C7 H7C 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 H1 109.3 . . ?
C27 N1 C28 116.2(5) . . ?
C33 C26 H26 108.3 . . ?
C33 C26 C23 116.3(5) . . ?
C33 C26 C25 111.9(5) . . ?
C23 C26 H26 108.3 . . ?
C25 C26 H26 108.3 . . ?
C25 C26 C23 103.6(5) . . ?
C5 C6 C13 106.6(3) . . ?
C1 C6 C5 107.9(3) . . ?
C1 C6 C13 107.9(3) . . ?
C1 C6 C9 106.9(4) . . ?
C9 C6 C5 113.5(4) . . ?
C9 C6 C13 113.7(3) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C3 C2 C1 111.8(4) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.4 . . ?
C33 C35 H35A 110.1 . . ?
C33 C35 H35B 108.8 . . ?
C33 C35 H35C 109.6 . . ?
N1 C28 H28A 108.8 . . ?
N1 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 N1 113.6(7) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C6 C5 H5 104.0 . . ?
C6 C5 C4 117.3(3) . . ?
C10 C5 C6 110.5(3) . . ?
C10 C5 H5 104.0 . . ?
C10 C5 C4 115.2(4) . . ?
C4 C5 H5 104.0 . . ?
H30A C30X H30B 105.8 . . ?
C29 C30X H30A 104.4 . . ?
C29 C30X H30B 106.6 . . ?
C29 C30X C31X 135.5(7) . . ?
C31X C30X H30A 100.8 . . ?
C31X C30X H30B 101.1 . . ?
C13 C12 C15 108.4(3) . . ?
C11 C12 C15 110.2(3) . . ?
C11 C12 C13 108.4(3) . . ?
C11 C12 C14 107.5(4) . . ?
C14 C12 C15 110.5(3) . . ?
C14 C12 C13 111.8(3) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.4 . . ?
H32B C32 H32C 109.5 . . ?
C31X C32 H32A 99.6 . . ?
C31X C32 H32B 118.4 . . ?
C31X C32 H32C 109.8 . . ?
C5 C10 H10A 109.6 . . ?
C5 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C5 110.2(4) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C8 H8A 109.3 . . ?
C4 C8 H8B 109.8 . . ?
C4 C8 H8C 109.3 . . ?
C20 C15 C12 109.9(3) . . ?
C20 C15 C16 112.1(4) . . ?
C16 C15 C12 107.4(3) . . ?
C19 C15 C12 111.4(3) . . ?
C19 C15 C20 106.6(3) . . ?
C19 C15 C16 109.5(4) . . ?
C35 C33 C26 117.2(7) . . ?
C34 C33 C26 120.5(8) . . ?
C34 C33 C35 122.3(8) . . ?
C6 C13 C12 116.4(3) . . ?
C6 C13 H13 105.0 . . ?
C12 C13 H13 105.0 . . ?
C18 C13 C6 114.3(3) . . ?
C18 C13 C12 109.9(4) . . ?
C18 C13 H13 105.0 . . ?
H30C C30 H30D 107.5 . . ?
C29 C30 H30C 106.3 . . ?
C29 C30 H30D 105.7 . . ?
C29 C30 C31 117.8(7) . . ?
C31 C30 H30C 112.4 . . ?
C31 C30 H30D 106.4 . . ?
C15 C20 H20A 108.6 . . ?
C15 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C15 114.9(4) . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H32D C32X H32E 109.5 . . ?
H32D C32X H32F 109.4 . . ?
H32E C32X H32F 109.5 . . ?
C31 C32X H32D 108.3 . . ?
C31 C32X H32E 109.0 . . ?
C31 C32X H32F 111.1 . . ?
O1 C3 C2 108.3(4) . . ?
O1 C3 H3 107.6 . . ?
O1 C3 C4 112.2(4) . . ?
C2 C3 H3 107.6 . . ?
C2 C3 C4 113.3(4) . . ?
C4 C3 H3 107.6 . . ?
C6 C1 H1A 108.6 . . ?
C6 C1 H1B 108.6 . . ?
C2 C1 C6 114.6(4) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C15 C16 H16 106.6 . . ?
C23 C16 C15 110.1(4) . . ?
C23 C16 H16 106.6 . . ?
C17 C16 C15 110.8(3) . . ?
C17 C16 H16 106.6 . . ?
C17 C16 C23 115.6(4) . . ?
C26 C23 H23 107.2 . . ?
C16 C23 C26 119.7(4) . . ?
C16 C23 H23 107.2 . . ?
C16 C23 C22 110.3(4) . . ?
C22 C23 C26 104.6(4) . . ?
C22 C23 H23 107.2 . . ?
C23 C22 C24 101.1(4) . . ?
C27 C22 C23 111.5(4) . . ?
C27 C22 C24 107.1(5) . . ?
C27 C22 C21 112.6(5) . . ?
C21 C22 C23 108.8(4) . . ?
C21 C22 C24 115.1(4) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C10 C11 C12 114.6(4) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C26 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C24 C25 C26 107.4(4) . . ?
C24 C25 H25A 110.2 . . ?
C24 C25 H25B 110.2 . . ?
C15 C19 H19A 109.7 . . ?
C15 C19 H19B 109.3 . . ?
C15 C19 H19C 109.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.4 . . ?
C22 C24 H24A 111.0 . . ?
C22 C24 H24B 111.0 . . ?
C25 C24 C22 104.0(5) . . ?
C25 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.6(4) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C33 C34 H34A 120.9 . . ?
C33 C34 H34B 119.1 . . ?
H34A C34 H34B 120.0 . . ?
C13 C18 H18A 108.9 . . ?
C13 C18 H18B 108.9 . . ?
C17 C18 C13 113.2(4) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
C28 C29 H29A 107.2 . . ?
C28 C29 H29B 108.2 . . ?
C28 C29 H29C 104.9 . . ?
C28 C29 H29D 108.0 . . ?
C30X C29 C28 123.3(8) . . ?
C30X C29 H29C 105.1 . . ?
C30X C29 H29D 108.0 . . ?
C30 C29 C28 114.0(6) . . ?
C30 C29 H29A 106.2 . . ?
C30 C29 H29B 113.2 . . ?
H29A C29 H29B 107.6 . . ?
H29C C29 H29D 106.5 . . ?
C8 C4 C5 108.9(4) . . ?
C8 C4 C7 107.0(4) . . ?
C3 C4 C5 106.9(4) . . ?
C3 C4 C8 106.9(4) . . ?
C3 C4 C7 111.6(4) . . ?
C7 C4 C5 115.2(4) . . ?
C30X C31X C32 130.4(9) . . ?
C30X C31X H31A 107.5 . . ?
C30X C31X H31B 97.4 . . ?
C32 C31X H31A 111.0 . . ?
C32 C31X H31B 102.0 . . ?
H31A C31X H31B 104.4 . . ?
N1 C27 C22 126.4(5) . . ?
N1 C27 H27 116.8 . . ?
C22 C27 H27 116.8 . . ?
C30 C31 C32X 124.3(6) . . ?
C30 C31 H31C 106.7 . . ?
C30 C31 H31D 104.4 . . ?
C32X C31 H31C 106.5 . . ?
C32X C31 H31D 106.9 . . ?
H31C C31 H31D 107.0 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.4 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.4 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 C20 110.1(4) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C4 C7 H7A 109.4 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.6 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 C3 C4 C5 -178.5(3) . . . . ?
O1 C3 C4 C8 65.0(5) . . . . ?
O1 C3 C4 C7 -51.6(5) . . . . ?
N1 C28 C29 C30X 151.3(6) . . . . ?
N1 C28 C29 C30 79.7(8) . . . . ?
C26 C23 C22 C24 -43.2(6) . . . . ?
C26 C23 C22 C27 70.4(5) . . . . ?
C26 C23 C22 C21 -164.8(4) . . . . ?
C26 C25 C24 C22 -23.3(7) . . . . ?
C6 C5 C10 C11 -62.6(5) . . . . ?
C6 C5 C4 C8 168.8(4) . . . . ?
C6 C5 C4 C3 53.7(5) . . . . ?
C6 C5 C4 C7 -70.9(5) . . . . ?
C6 C13 C18 C17 -172.4(4) . . . . ?
C2 C3 C4 C5 -55.5(5) . . . . ?
C2 C3 C4 C8 -172.0(4) . . . . ?
C2 C3 C4 C7 71.3(5) . . . . ?
C28 N1 C27 C22 176.0(5) . . . . ?
C5 C6 C13 C12 -54.3(4) . . . . ?
C5 C6 C13 C18 175.8(4) . . . . ?
C5 C6 C1 C2 48.4(5) . . . . ?
C5 C10 C11 C12 57.8(5) . . . . ?
C12 C15 C20 C21 -165.6(4) . . . . ?
C12 C15 C16 C23 170.6(4) . . . . ?
C12 C15 C16 C17 -60.2(5) . . . . ?
C12 C13 C18 C17 54.5(5) . . . . ?
C10 C5 C4 C8 -58.4(5) . . . . ?
C10 C5 C4 C3 -173.6(4) . . . . ?
C10 C5 C4 C7 61.8(5) . . . . ?
C15 C12 C13 C6 168.5(3) . . . . ?
C15 C12 C13 C18 -59.5(4) . . . . ?
C15 C12 C11 C10 -167.6(4) . . . . ?
C15 C20 C21 C22 50.9(6) . . . . ?
C15 C16 C23 C26 178.7(4) . . . . ?
C15 C16 C23 C22 -60.0(5) . . . . ?
C15 C16 C17 C18 55.5(5) . . . . ?
C33 C26 C23 C16 -83.9(7) . . . . ?
C33 C26 C23 C22 152.0(6) . . . . ?
C33 C26 C25 C24 -129.3(6) . . . . ?
C13 C6 C5 C10 59.2(4) . . . . ?
C13 C6 C5 C4 -166.0(4) . . . . ?
C13 C6 C1 C2 163.3(4) . . . . ?
C13 C12 C15 C20 -175.5(3) . . . . ?
C13 C12 C15 C16 62.3(4) . . . . ?
C13 C12 C15 C19 -57.6(4) . . . . ?
C13 C12 C11 C10 -49.0(5) . . . . ?
C20 C15 C16 C23 49.8(5) . . . . ?
C20 C15 C16 C17 178.9(4) . . . . ?
C3 C2 C1 C6 -54.1(6) . . . . ?
C1 C6 C5 C10 174.9(4) . . . . ?
C1 C6 C5 C4 -50.2(5) . . . . ?
C1 C6 C13 C12 -170.0(3) . . . . ?
C1 C6 C13 C18 60.1(5) . . . . ?
C1 C2 C3 O1 -177.0(4) . . . . ?
C1 C2 C3 C4 57.9(6) . . . . ?
C16 C15 C20 C21 -46.2(6) . . . . ?
C16 C23 C22 C24 -173.2(4) . . . . ?
C16 C23 C22 C27 -59.6(5) . . . . ?
C16 C23 C22 C21 65.3(5) . . . . ?
C16 C17 C18 C13 -52.5(6) . . . . ?
C23 C26 C33 C35 -52.4(8) . . . . ?
C23 C26 C33 C34 131.4(7) . . . . ?
C23 C26 C25 C24 -3.3(7) . . . . ?
C23 C16 C17 C18 -178.3(4) . . . . ?
C23 C22 C24 C25 40.6(6) . . . . ?
C23 C22 C27 N1 145.1(6) . . . . ?
C23 C22 C21 C20 -58.8(6) . . . . ?
C9 C6 C5 C10 -66.8(5) . . . . ?
C9 C6 C5 C4 68.0(5) . . . . ?
C9 C6 C13 C12 71.6(5) . . . . ?
C9 C6 C13 C18 -58.3(5) . . . . ?
C9 C6 C1 C2 -74.0(5) . . . . ?
C11 C12 C15 C20 -56.9(5) . . . . ?
C11 C12 C15 C16 -179.1(4) . . . . ?
C11 C12 C15 C19 61.0(5) . . . . ?
C11 C12 C13 C6 48.8(5) . . . . ?
C11 C12 C13 C18 -179.2(4) . . . . ?
C25 C26 C33 C35 66.3(8) . . . . ?
C25 C26 C33 C34 -109.9(8) . . . . ?
C25 C26 C23 C16 152.9(5) . . . . ?
C25 C26 C23 C22 28.8(6) . . . . ?
C19 C15 C20 C21 73.6(5) . . . . ?
C19 C15 C16 C23 -68.3(5) . . . . ?
C19 C15 C16 C17 60.9(5) . . . . ?
C24 C22 C27 N1 -105.1(6) . . . . ?
C24 C22 C21 C20 -171.5(5) . . . . ?
C17 C16 C23 C26 52.2(6) . . . . ?
C17 C16 C23 C22 173.5(4) . . . . ?
C29 C30X C31X C32 -51.7(16) . . . . ?
C29 C30 C31 C32X 83.1(13) . . . . ?
C4 C5 C10 C11 161.6(4) . . . . ?
C31X C30X C29 C28 -51.2(14) . . . . ?
C27 N1 C28 C29 -104.4(7) . . . . ?
C27 C22 C24 C25 -76.3(6) . . . . ?
C27 C22 C21 C20 65.4(6) . . . . ?
C31 C30 C29 C28 68.2(9) . . . . ?
C14 C12 C15 C20 61.7(4) . . . . ?
C14 C12 C15 C16 -60.5(4) . . . . ?
C14 C12 C15 C19 179.6(4) . . . . ?
C14 C12 C13 C6 -69.5(4) . . . . ?
C14 C12 C13 C18 62.5(5) . . . . ?
C14 C12 C11 C10 72.0(5) . . . . ?
C21 C22 C24 C25 157.7(5) . . . . ?
C21 C22 C27 N1 22.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT201_shi_6129_miha_auto  
;
PROBLEM: Isotropic non-H Atoms in Main Residue
RESPONSE: These atoms belong to the disordered part of the structure
;
_vrf_PLAT220_shi_6129_miha_auto  
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range
RESPONSE: the atoms are assigned correctly 
;
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.165
_oxdiff_exptl_absorpt_empirical_full_min 0.757
####################################################################### 
# 
# 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_shi_6089_luma_auto
_database_code_depnum_ccdc_archive 'CCDC 2257743'
loop_
_audit_author_name
_audit_author_address
'Sergiu shova'
;Institute of Macromolecular Chemistry, Iasi
Romania
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H55 N O'
_chemical_formula_sum            'C33 H55 N O'
_chemical_formula_weight         481.78
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35H35N1O1
_chemical_oxdiff_usercomment     P3BA
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.9924(8)
_cell_length_b                   12.499(2)
_cell_length_c                   34.223(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2991.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.0070
_cell_measurement_theta_min      2.4050
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.1716
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            13161
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.735
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00 -11.00   1.00  150.00    --  -15.29  72.00 -40.00   28
  2  ω    -83.00 -17.00   1.00  150.00    --  -15.29 -52.00  26.00   66
  3  ω     -4.00  39.00   1.00  150.00    --   17.71  77.00   0.00   43
  4  ω    -19.00   6.00   1.00  150.00    --   17.71 -99.00-180.00   25
  5  ω      9.00  42.00   1.00  150.00    --   17.71 -99.00-180.00   33
  6  ω     -9.00  39.00   1.00  150.00    --   17.71  77.00-150.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0097437000
_diffrn_orient_matrix_UB_12      0.0552524000
_diffrn_orient_matrix_UB_13      0.0042575000
_diffrn_orient_matrix_UB_21      -0.0638281000
_diffrn_orient_matrix_UB_22      -0.0056967000
_diffrn_orient_matrix_UB_23      0.0160032000
_diffrn_orient_matrix_UB_31      0.0781109000
_diffrn_orient_matrix_UB_32      -0.0115014000
_diffrn_orient_matrix_UB_33      0.0125110000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2177
_reflns_number_total             5286
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 506 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2194
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      0.988
_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)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1557
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C16(H16), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B), C17(H17A,H17B),
 C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C24(H24A,H24B), C25(H25A,H25B),
  C28(H28A,H28B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27)
2.d X=CH2 refined with riding coordinates:
 C33(H33A,H33B)
2.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C14(H14A,H14B,H14C),
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
2.f Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 -0.3239(7) -0.2232(5) -0.10579(13) 0.0816(17) Uani 1 1 d . . . . .
H1 H -0.417177 -0.188907 -0.098450 0.122 Uiso 1 1 calc R U . . .
N1 N -0.3345(10) -0.5856(6) -0.41894(18) 0.0699(19) Uani 1 1 d . . . . .
C1 C -0.1451(10) -0.2121(6) -0.20965(18) 0.060(2) Uani 1 1 d . . . . .
H1A H -0.017622 -0.197221 -0.219414 0.072 Uiso 1 1 calc R U . . .
H1B H -0.229213 -0.156251 -0.219231 0.072 Uiso 1 1 calc R U . . .
C2 C -0.1412(10) -0.2074(6) -0.16490(19) 0.065(2) Uani 1 1 d . . . . .
H2A H -0.044707 -0.256388 -0.155216 0.078 Uiso 1 1 calc R U . . .
H2B H -0.106044 -0.135741 -0.156701 0.078 Uiso 1 1 calc R U . . .
C3 C -0.3315(10) -0.2360(6) -0.1474(2) 0.061(2) Uani 1 1 d . . . . .
H3 H -0.424947 -0.184296 -0.157298 0.073 Uiso 1 1 calc R U . . .
C4 C -0.4004(10) -0.3468(6) -0.1594(2) 0.055(2) Uani 1 1 d . . . . .
C5 C -0.3982(9) -0.3505(5) -0.20477(18) 0.0442(18) Uani 1 1 d . . . . .
H5 H -0.489233 -0.294797 -0.212495 0.053 Uiso 1 1 calc R U . . .
C6 C -0.2122(8) -0.3200(5) -0.2264(2) 0.0443(18) Uani 1 1 d . . . . .
C7 C -0.2825(10) -0.4349(5) -0.1394(2) 0.082(3) Uani 1 1 d . . . . .
H7A H -0.148897 -0.422706 -0.144103 0.122 Uiso 1 1 calc R U . . .
H7B H -0.318313 -0.503380 -0.149761 0.122 Uiso 1 1 calc R U . . .
H7C H -0.306500 -0.433620 -0.111769 0.122 Uiso 1 1 calc R U . . .
C8 C -0.6083(9) -0.3592(6) -0.1450(2) 0.079(3) Uani 1 1 d . . . . .
H8A H -0.649736 -0.431572 -0.148991 0.119 Uiso 1 1 calc R U . . .
H8B H -0.689768 -0.311474 -0.159358 0.119 Uiso 1 1 calc R U . . .
H8C H -0.614658 -0.342156 -0.117678 0.119 Uiso 1 1 calc R U . . .
C9 C -0.0458(9) -0.4013(6) -0.2195(2) 0.071(2) Uani 1 1 d . . . . .
H9A H -0.094995 -0.472914 -0.220730 0.107 Uiso 1 1 calc R U . . .
H9B H 0.010085 -0.388975 -0.194318 0.107 Uiso 1 1 calc R U . . .
H9C H 0.049762 -0.391906 -0.239390 0.107 Uiso 1 1 calc R U . . .
C10 C -0.4797(10) -0.4520(6) -0.2225(2) 0.063(2) Uani 1 1 d . . . . .
H10A H -0.592363 -0.473538 -0.207990 0.075 Uiso 1 1 calc R U . . .
H10B H -0.386011 -0.508928 -0.220551 0.075 Uiso 1 1 calc R U . . .
C11 C -0.5335(9) -0.4357(6) -0.26555(19) 0.059(2) Uani 1 1 d . . . . .
H11A H -0.637141 -0.384261 -0.267043 0.071 Uiso 1 1 calc R U . . .
H11B H -0.580173 -0.502927 -0.276014 0.071 Uiso 1 1 calc R U . . .
C12 C -0.3661(9) -0.3959(5) -0.29133(19) 0.0448(18) Uani 1 1 d . . . . .
C13 C -0.2610(8) -0.3035(5) -0.27030(18) 0.0441(17) Uani 1 1 d . . . . .
H13 H -0.352807 -0.244313 -0.270481 0.053 Uiso 1 1 calc R U . . .
C14 C -0.2327(10) -0.4956(5) -0.29706(19) 0.070(2) Uani 1 1 d . . . . .
H14A H -0.105213 -0.471928 -0.302871 0.105 Uiso 1 1 calc R U . . .
H14B H -0.279745 -0.538393 -0.318280 0.105 Uiso 1 1 calc R U . . .
H14C H -0.231486 -0.537459 -0.273547 0.105 Uiso 1 1 calc R U . . .
C15 C -0.4433(9) -0.3560(5) -0.33214(18) 0.0446(18) Uani 1 1 d . . . . .
C16 C -0.2677(9) -0.3235(5) -0.3577(2) 0.0501(19) Uani 1 1 d . . . . .
H16 H -0.183296 -0.385987 -0.359068 0.060 Uiso 1 1 calc R U . . .
C17 C -0.1544(9) -0.2338(6) -0.33752(18) 0.064(2) Uani 1 1 d . . . . .
H17A H -0.232110 -0.169507 -0.336718 0.076 Uiso 1 1 calc R U . . .
H17B H -0.040785 -0.218097 -0.352746 0.076 Uiso 1 1 calc R U . . .
C18 C -0.0948(9) -0.2640(6) -0.29560(18) 0.065(2) Uani 1 1 d . . . . .
H18A H 0.001839 -0.319566 -0.296856 0.078 Uiso 1 1 calc R U . . .
H18B H -0.037668 -0.202014 -0.283191 0.078 Uiso 1 1 calc R U . . .
C19 C -0.5787(8) -0.2597(5) -0.32717(17) 0.056(2) Uani 1 1 d . . . . .
H19A H -0.504683 -0.195630 -0.323962 0.084 Uiso 1 1 calc R U . . .
H19B H -0.657583 -0.270379 -0.304544 0.084 Uiso 1 1 calc R U . . .
H19C H -0.658201 -0.253121 -0.349916 0.084 Uiso 1 1 calc R U . . .
C20 C -0.5604(9) -0.4445(5) -0.35261(19) 0.054(2) Uani 1 1 d . . . . .
H20A H -0.490281 -0.511193 -0.350642 0.065 Uiso 1 1 calc R U . . .
H20B H -0.679872 -0.453549 -0.338593 0.065 Uiso 1 1 calc R U . . .
C21 C -0.6062(10) -0.4241(6) -0.39571(19) 0.067(2) Uani 1 1 d . . . . .
H21A H -0.665332 -0.487286 -0.406876 0.080 Uiso 1 1 calc R U . . .
H21B H -0.696407 -0.365389 -0.397810 0.080 Uiso 1 1 calc R U . . .
C22 C -0.4261(10) -0.3971(6) -0.4184(2) 0.057(2) Uani 1 1 d . . . . .
C23 C -0.3301(10) -0.2981(5) -0.39934(18) 0.0526(19) Uani 1 1 d . . . . .
H23 H -0.427939 -0.242153 -0.397606 0.063 Uiso 1 1 calc R U . . .
C24 C -0.4568(11) -0.3572(6) -0.4605(2) 0.077(2) Uani 1 1 d . . . . .
H24A H -0.566309 -0.309759 -0.462085 0.092 Uiso 1 1 calc R U . . .
H24B H -0.475716 -0.416660 -0.478331 0.092 Uiso 1 1 calc R U . . .
C25 C -0.2693(11) -0.2969(7) -0.4698(2) 0.088(3) Uani 1 1 d . . . . .
H25A H -0.295393 -0.235208 -0.486192 0.105 Uiso 1 1 calc R U . . .
H25B H -0.180861 -0.343480 -0.483507 0.105 Uiso 1 1 calc R U . . .
C26 C -0.1825(11) -0.2607(6) -0.42994(19) 0.066(2) Uani 1 1 d . . . . .
H26 H -0.064073 -0.301033 -0.425704 0.079 Uiso 1 1 calc R U . . .
C27 C -0.2891(11) -0.4898(7) -0.42098(19) 0.061(2) Uani 1 1 d . . . . .
H27 H -0.160204 -0.473935 -0.424363 0.074 Uiso 1 1 calc R U . . .
C28 C -0.1778(12) -0.6636(7) -0.4272(2) 0.084(3) Uani 1 1 d . . . . .
H28A H -0.168184 -0.714248 -0.405847 0.101 Uiso 1 1 calc R U . . .
H28B H -0.057039 -0.625732 -0.429178 0.101 Uiso 1 1 calc R U . . .
C29 C -0.2162(14) -0.7236(8) -0.4652(3) 0.129(4) Uani 1 1 d . . . . .
H29A H -0.341666 -0.756465 -0.463989 0.155 Uiso 1 1 calc R U . . .
H29B H -0.122288 -0.780107 -0.468255 0.155 Uiso 1 1 calc R U . . .
C30 C -0.2069(19) -0.6485(9) -0.5009(3) 0.186(6) Uani 1 1 d . . . . .
H30A H -0.310646 -0.598268 -0.499758 0.279 Uiso 1 1 calc R U . . .
H30B H -0.216863 -0.689939 -0.524461 0.279 Uiso 1 1 calc R U . . .
H30C H -0.087586 -0.610548 -0.500798 0.279 Uiso 1 1 calc R U . . .
C31 C -0.1334(17) -0.1442(8) -0.4306(2) 0.089(3) Uani 1 1 d . . . . .
C32 C -0.2980(18) -0.0672(7) -0.4345(3) 0.153(5) Uani 1 1 d . . . . .
H32A H -0.372202 -0.067919 -0.410914 0.230 Uiso 1 1 calc R U . . .
H32B H -0.377158 -0.088255 -0.456104 0.230 Uiso 1 1 calc R U . . .
H32C H -0.249572 0.003612 -0.438986 0.230 Uiso 1 1 calc R U . . .
C33 C 0.0498(18) -0.1111(9) -0.4295(2) 0.143(5) Uani 1 1 d . . . . .
H33A H 0.148237 -0.160996 -0.428168 0.172 Uiso 1 1 calc R U . . .
H33B H 0.077788 -0.038390 -0.429918 0.172 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 H1 0.8200 . ?
O1 C3 1.433(7) . ?
N1 C27 1.241(8) . ?
N1 C28 1.493(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.533(7) . ?
C1 C6 1.538(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.502(8) . ?
C3 H3 0.9800 . ?
C3 C4 1.523(9) . ?
C4 C5 1.553(8) . ?
C4 C7 1.537(8) . ?
C4 C8 1.543(9) . ?
C5 H5 0.9800 . ?
C5 C6 1.544(8) . ?
C5 C10 1.517(9) . ?
C6 C9 1.562(8) . ?
C6 C13 1.555(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.532(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.548(8) . ?
C12 C13 1.546(8) . ?
C12 C14 1.569(8) . ?
C12 C15 1.578(8) . ?
C13 H13 0.9800 . ?
C13 C18 1.531(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.562(8) . ?
C15 C19 1.541(8) . ?
C15 C20 1.544(8) . ?
C16 H16 0.9800 . ?
C16 C17 1.537(8) . ?
C16 C23 1.524(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.541(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.531(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.518(8) . ?
C22 C23 1.552(8) . ?
C22 C24 1.540(9) . ?
C22 C27 1.506(9) . ?
C23 H23 0.9800 . ?
C23 C26 1.543(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.546(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.561(9) . ?
C26 H26 0.9800 . ?
C26 C31 1.497(10) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.525(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.542(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.506(12) . ?
C31 C33 1.346(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9300 . ?
C33 H33B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 H1 109.5 . . ?
C27 N1 C28 115.6(7) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C2 C1 C6 114.3(6) . . ?
C6 C1 H1A 108.7 . . ?
C6 C1 H1B 108.7 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 112.0(6) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
O1 C3 C2 109.7(6) . . ?
O1 C3 H3 107.2 . . ?
O1 C3 C4 112.5(6) . . ?
C2 C3 H3 107.2 . . ?
C2 C3 C4 112.9(6) . . ?
C4 C3 H3 107.2 . . ?
C3 C4 C5 107.1(6) . . ?
C3 C4 C7 111.1(6) . . ?
C3 C4 C8 107.6(6) . . ?
C7 C4 C5 114.8(6) . . ?
C7 C4 C8 106.9(6) . . ?
C8 C4 C5 109.0(6) . . ?
C4 C5 H5 104.0 . . ?
C6 C5 C4 118.6(5) . . ?
C6 C5 H5 104.0 . . ?
C10 C5 C4 115.0(6) . . ?
C10 C5 H5 104.0 . . ?
C10 C5 C6 109.3(5) . . ?
C1 C6 C5 107.2(5) . . ?
C1 C6 C9 106.7(5) . . ?
C1 C6 C13 108.1(5) . . ?
C5 C6 C9 113.3(5) . . ?
C5 C6 C13 108.1(5) . . ?
C13 C6 C9 113.2(5) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.3 . . ?
C5 C10 H10B 109.3 . . ?
C5 C10 C11 111.5(6) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C10 C11 C12 113.9(5) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 C14 105.4(5) . . ?
C11 C12 C15 110.3(5) . . ?
C13 C12 C11 109.5(5) . . ?
C13 C12 C14 111.6(5) . . ?
C13 C12 C15 109.8(5) . . ?
C14 C12 C15 110.1(5) . . ?
C6 C13 H13 104.5 . . ?
C12 C13 C6 117.1(5) . . ?
C12 C13 H13 104.5 . . ?
C18 C13 C6 115.0(5) . . ?
C18 C13 C12 109.8(5) . . ?
C18 C13 H13 104.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 108.0(5) . . ?
C19 C15 C12 111.1(5) . . ?
C19 C15 C16 110.0(5) . . ?
C19 C15 C20 106.5(5) . . ?
C20 C15 C12 110.9(5) . . ?
C20 C15 C16 110.5(5) . . ?
C15 C16 H16 107.0 . . ?
C17 C16 C15 110.1(5) . . ?
C17 C16 H16 107.0 . . ?
C23 C16 C15 110.6(5) . . ?
C23 C16 H16 107.0 . . ?
C23 C16 C17 114.5(6) . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.2(6) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C13 C18 C17 113.6(5) . . ?
C13 C18 H18A 108.8 . . ?
C13 C18 H18B 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 108.4 . . ?
C15 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C15 115.4(6) . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 110.9(6) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 C23 108.7(6) . . ?
C21 C22 C24 115.8(6) . . ?
C24 C22 C23 101.3(6) . . ?
C27 C22 C21 112.7(6) . . ?
C27 C22 C23 111.3(6) . . ?
C27 C22 C24 106.4(6) . . ?
C16 C23 C22 110.6(6) . . ?
C16 C23 H23 107.0 . . ?
C16 C23 C26 120.4(6) . . ?
C22 C23 H23 107.0 . . ?
C26 C23 C22 104.2(5) . . ?
C26 C23 H23 107.0 . . ?
C22 C24 H24A 111.1 . . ?
C22 C24 H24B 111.1 . . ?
C22 C24 C25 103.4(6) . . ?
H24A C24 H24B 109.0 . . ?
C25 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
C24 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
C24 C25 C26 106.9(6) . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
C23 C26 C25 104.2(6) . . ?
C23 C26 H26 108.0 . . ?
C25 C26 H26 108.0 . . ?
C31 C26 C23 117.3(7) . . ?
C31 C26 C25 110.9(7) . . ?
C31 C26 H26 108.0 . . ?
N1 C27 C22 125.2(8) . . ?
N1 C27 H27 117.4 . . ?
C22 C27 H27 117.4 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 C29 110.7(7) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.7(8) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
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 . . ?
C26 C31 C32 116.6(9) . . ?
C33 C31 C26 121.1(10) . . ?
C33 C31 C32 122.3(10) . . ?
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 . . ?
C31 C33 H33A 120.0 . . ?
C31 C33 H33B 120.0 . . ?
H33A C33 H33B 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N1 0.82 2.24 3.063(9) 176.0 3_454 yes

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 C3 C4 C5 -179.0(5) . . . . ?
O1 C3 C4 C7 -52.8(8) . . . . ?
O1 C3 C4 C8 63.9(7) . . . . ?
N1 C28 C29 C30 66.5(11) . . . . ?
C1 C2 C3 O1 -176.0(6) . . . . ?
C1 C2 C3 C4 57.7(8) . . . . ?
C1 C6 C13 C12 -169.2(5) . . . . ?
C1 C6 C13 C18 59.6(7) . . . . ?
C2 C1 C6 C5 48.7(7) . . . . ?
C2 C1 C6 C9 -73.0(7) . . . . ?
C2 C1 C6 C13 165.0(6) . . . . ?
C2 C3 C4 C5 -54.2(7) . . . . ?
C2 C3 C4 C7 71.9(7) . . . . ?
C2 C3 C4 C8 -171.3(6) . . . . ?
C3 C4 C5 C6 53.1(8) . . . . ?
C3 C4 C5 C10 -174.8(6) . . . . ?
C4 C5 C6 C1 -50.2(8) . . . . ?
C4 C5 C6 C9 67.2(8) . . . . ?
C4 C5 C6 C13 -166.5(6) . . . . ?
C4 C5 C10 C11 161.3(6) . . . . ?
C5 C6 C13 C12 -53.5(7) . . . . ?
C5 C6 C13 C18 175.4(6) . . . . ?
C5 C10 C11 C12 56.3(8) . . . . ?
C6 C1 C2 C3 -55.1(8) . . . . ?
C6 C5 C10 C11 -62.4(7) . . . . ?
C6 C13 C18 C17 -172.0(6) . . . . ?
C7 C4 C5 C6 -70.8(8) . . . . ?
C7 C4 C5 C10 61.3(8) . . . . ?
C8 C4 C5 C6 169.3(6) . . . . ?
C8 C4 C5 C10 -58.6(8) . . . . ?
C9 C6 C13 C12 72.8(7) . . . . ?
C9 C6 C13 C18 -58.3(8) . . . . ?
C10 C5 C6 C1 175.3(5) . . . . ?
C10 C5 C6 C9 -67.3(7) . . . . ?
C10 C5 C6 C13 59.0(7) . . . . ?
C10 C11 C12 C13 -45.9(7) . . . . ?
C10 C11 C12 C14 74.3(7) . . . . ?
C10 C11 C12 C15 -166.9(6) . . . . ?
C11 C12 C13 C6 46.3(7) . . . . ?
C11 C12 C13 C18 179.9(6) . . . . ?
C11 C12 C15 C16 -176.7(5) . . . . ?
C11 C12 C15 C19 62.7(7) . . . . ?
C11 C12 C15 C20 -55.5(7) . . . . ?
C12 C13 C18 C17 53.4(8) . . . . ?
C12 C15 C16 C17 -59.8(7) . . . . ?
C12 C15 C16 C23 172.5(5) . . . . ?
C12 C15 C20 C21 -167.5(5) . . . . ?
C13 C12 C15 C16 62.6(6) . . . . ?
C13 C12 C15 C19 -58.1(6) . . . . ?
C13 C12 C15 C20 -176.3(5) . . . . ?
C14 C12 C13 C6 -70.0(7) . . . . ?
C14 C12 C13 C18 63.5(7) . . . . ?
C14 C12 C15 C16 -60.7(7) . . . . ?
C14 C12 C15 C19 178.7(5) . . . . ?
C14 C12 C15 C20 60.4(7) . . . . ?
C15 C12 C13 C6 167.6(5) . . . . ?
C15 C12 C13 C18 -58.9(6) . . . . ?
C15 C16 C17 C18 54.7(7) . . . . ?
C15 C16 C23 C22 -60.1(7) . . . . ?
C15 C16 C23 C26 178.3(6) . . . . ?
C15 C20 C21 C22 51.9(8) . . . . ?
C16 C15 C20 C21 -47.8(8) . . . . ?
C16 C17 C18 C13 -51.8(8) . . . . ?
C16 C23 C26 C25 153.0(6) . . . . ?
C16 C23 C26 C31 -84.0(9) . . . . ?
C17 C16 C23 C22 174.7(5) . . . . ?
C17 C16 C23 C26 53.1(8) . . . . ?
C19 C15 C16 C17 61.5(6) . . . . ?
C19 C15 C16 C23 -66.1(7) . . . . ?
C19 C15 C20 C21 71.5(7) . . . . ?
C20 C15 C16 C17 178.8(6) . . . . ?
C20 C15 C16 C23 51.1(7) . . . . ?
C20 C21 C22 C23 -57.3(8) . . . . ?
C20 C21 C22 C24 -170.5(6) . . . . ?
C20 C21 C22 C27 66.6(8) . . . . ?
C21 C22 C23 C16 63.2(7) . . . . ?
C21 C22 C23 C26 -166.1(6) . . . . ?
C21 C22 C24 C25 158.9(7) . . . . ?
C21 C22 C27 N1 25.8(11) . . . . ?
C22 C23 C26 C25 28.3(7) . . . . ?
C22 C23 C26 C31 151.3(7) . . . . ?
C22 C24 C25 C26 -24.5(8) . . . . ?
C23 C16 C17 C18 -179.9(5) . . . . ?
C23 C22 C24 C25 41.4(7) . . . . ?
C23 C22 C27 N1 148.2(7) . . . . ?
C23 C26 C31 C32 -54.3(10) . . . . ?
C23 C26 C31 C33 128.3(9) . . . . ?
C24 C22 C23 C16 -174.4(5) . . . . ?
C24 C22 C23 C26 -43.6(7) . . . . ?
C24 C22 C27 N1 -102.2(9) . . . . ?
C24 C25 C26 C23 -2.4(8) . . . . ?
C24 C25 C26 C31 -129.5(8) . . . . ?
C25 C26 C31 C32 65.3(10) . . . . ?
C25 C26 C31 C33 -112.1(9) . . . . ?
C27 N1 C28 C29 -112.2(9) . . . . ?
C27 C22 C23 C16 -61.6(7) . . . . ?
C27 C22 C23 C26 69.2(7) . . . . ?
C27 C22 C24 C25 -75.0(7) . . . . ?
C28 N1 C27 C22 172.6(7) . . . . ?

_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 1.334
_oxdiff_exptl_absorpt_empirical_full_min 0.693

# start Validation Reply Form
_vrf_PLAT340_shi_6089_luma_auto  
;
PROBLEM: Bond Precision on C-C Bonds
RESPONSE: A consequence of poor crystal quality.
;
# end Validation Reply Form
