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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gs649
_database_code_depnum_ccdc_archive 'CCDC 2127464'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-03-02 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H29 N O5'
_chemical_formula_sum            'C22 H29 N O5'
_chemical_formula_weight         387.46
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C88 H116 N4 O20'
_chemical_oxdiff_usercomment     'from Georgijs'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   5.9706(8)
_cell_length_b                   8.0539(8)
_cell_length_c                   42.817(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2058.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4687
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      76.1720
_cell_measurement_theta_min      4.1080
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.98016
_exptl_absorpt_correction_T_min  0.83177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            10856
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.791
_diffrn_reflns_theta_min         4.130
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -84.00   0.50    2.30    --  -49.67-132.00 167.00   56
  2  ω   -109.00 -77.00   0.50    2.30    --  -49.67-137.00  -9.00   64
  3  ω    -43.00 -18.00   0.50    9.00    --  -84.25  18.00  19.00   50
  4  ω     99.00 154.00   0.50    9.00    --  105.75  18.00  19.00  110
  5  ω    105.00 145.00   0.50    9.00    --  105.75 132.00-123.00   80
  6  ω    137.00 167.00   0.50    9.00    --  105.75 107.00 160.00   60
  7  ω   -119.00 -88.00   0.50    2.30    --  -49.67 -77.00-180.00   62
  8  ω    -42.00  24.00   0.50    2.30    --  -49.67  19.00 120.00  132
  9  ω    -69.00 -42.00   0.50    9.00    --  -84.25  61.00-180.00   54
 10  ω     38.00  66.00   0.50    9.00    --  105.75 -61.00 150.00   56
 11  ω     35.00  65.00   0.50    9.00    --  105.75 -94.00 -60.00   60
 12  ω     94.00 163.00   0.50    9.00    --  105.75  61.00 -60.00  138
 13  ω     35.00  70.00   0.50    9.00    --  105.75 -94.00  30.00   70
 14  ω     77.00 106.00   0.50    9.00    --  105.75 -94.00  90.00   58
 15  ω     38.00  68.00   0.50    9.00    --  105.75 -77.00-120.00   60
 16  ω     57.00  91.00   0.50    9.00    --  105.75 -94.00  60.00   68
 17  ω     76.00 109.00   0.50    9.00    --  105.75-125.00 150.00   66
 18  ω     58.00  83.00   0.50    9.00    --  105.75 -94.00-180.00   50
 19  ω     79.00 104.00   0.50    9.00    --  105.75 -94.00 -60.00   50
 20  ω     74.00 106.00   0.50    9.00    --  105.75 -94.00 120.00   64
 21  ω     34.00  59.00   0.50    9.00    --  105.75 -61.00-120.00   50
 22  ω     43.00  68.00   0.50    9.00    --  105.75 -61.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2391477000
_diffrn_orient_matrix_UB_12      0.0194659000
_diffrn_orient_matrix_UB_13      0.0128617000
_diffrn_orient_matrix_UB_21      -0.0954479000
_diffrn_orient_matrix_UB_22      -0.0415219000
_diffrn_orient_matrix_UB_23      -0.0325431000
_diffrn_orient_matrix_UB_31      -0.0038965000
_diffrn_orient_matrix_UB_32      -0.1857898000
_diffrn_orient_matrix_UB_33      0.0086051000
_diffrn_oxdiff_digest_frames     
;
01745e29ae5ed7d8777be269ae89f47c2d00027780a
;
_diffrn_oxdiff_digest_hkl        
;
01c67ddcf113d6d853a4fa2075a55bc5a4e8ba
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                3456
_reflns_number_total             4065
_reflns_odcompleteness_completeness 97.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 1015 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0789
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+5.6251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C9(H9), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C10(H10A,H10B), C3(H3A,H3B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C21(H21), C24(H24), C22(H22)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O12 O -0.2939(7) -0.2118(4) -0.39750(8) 0.0284(9) Uani 1 1 d . . . . .
O17 O -0.6083(7) -0.1254(5) -0.32540(8) 0.0294(9) Uani 1 1 d . . . . .
O19 O -0.3189(7) -0.0249(5) -0.29695(9) 0.0351(10) Uani 1 1 d . . . . .
O28 O -0.9074(10) -0.2270(6) -0.16347(9) 0.0469(13) Uani 1 1 d . . . . .
O27 O -1.2013(11) -0.2730(7) -0.19135(11) 0.0545(14) Uani 1 1 d . . . . .
N26 N -1.0018(11) -0.2349(6) -0.18855(11) 0.0400(14) Uani 1 1 d . . . . .
C5 C -0.5261(10) -0.4552(6) -0.42673(12) 0.0266(12) Uani 1 1 d . . . . .
H5 H -0.366604 -0.458892 -0.433826 0.032 Uiso 1 1 calc R . . . .
C20 C -0.6440(10) -0.1228(6) -0.27062(12) 0.0246(11) Uani 1 1 d . . . . .
C7 C -0.5709(11) -0.3932(6) -0.36903(11) 0.0265(12) Uani 1 1 d . . . . .
H7A H -0.577439 -0.447070 -0.348267 0.032 Uiso 1 1 calc R . . . .
H7B H -0.719111 -0.342070 -0.372916 0.032 Uiso 1 1 calc R . . . .
C9 C -0.4910(11) -0.0904(6) -0.35499(12) 0.0279(12) Uani 1 1 d . . . . .
H9 H -0.366040 -0.010559 -0.350989 0.034 Uiso 1 1 calc R . . . .
C25 C -0.8574(10) -0.1923(7) -0.27287(12) 0.0301(13) Uani 1 1 d . . . . .
H25 H -0.922077 -0.213331 -0.292757 0.036 Uiso 1 1 calc R . . . .
C1 C -0.4395(12) -0.1427(6) -0.42150(12) 0.0311(13) Uani 1 1 d . . . . .
C21 C -0.5545(11) -0.0883(7) -0.24125(12) 0.0322(13) Uani 1 1 d . . . . .
H21 H -0.411495 -0.037245 -0.239740 0.039 Uiso 1 1 calc R . . . .
C6 C -0.5328(11) -0.5289(6) -0.39374(11) 0.0278(12) Uani 1 1 d . . . . .
H6A H -0.389628 -0.586457 -0.389404 0.033 Uiso 1 1 calc R . . . .
H6B H -0.654841 -0.611759 -0.392448 0.033 Uiso 1 1 calc R . . . .
C18 C -0.5049(11) -0.0832(6) -0.29873(12) 0.0303(13) Uani 1 1 d . . . . .
C23 C -0.8793(12) -0.1955(6) -0.21733(12) 0.0319(14) Uani 1 1 d . . . . .
C8 C -0.3945(12) -0.2530(6) -0.36762(11) 0.0295(13) Uani 1 1 d . . . . .
C24 C -0.9746(12) -0.2304(7) -0.24576(13) 0.0344(14) Uani 1 1 d . . . . .
H24 H -1.118719 -0.280016 -0.246890 0.041 Uiso 1 1 calc R . . . .
C2 C -0.6074(11) -0.2764(6) -0.43107(11) 0.0304(13) Uani 1 1 d . . . . .
H2 H -0.748643 -0.260586 -0.418865 0.036 Uiso 1 1 calc R . . . .
C10 C -0.6595(12) -0.0112(7) -0.37681(12) 0.0347(14) Uani 1 1 d . . . . .
H10A H -0.709142 0.096795 -0.368215 0.042 Uiso 1 1 calc R . . . .
H10B H -0.792430 -0.083900 -0.378914 0.042 Uiso 1 1 calc R . . . .
C4 C -0.6735(11) -0.5109(7) -0.45492(12) 0.0309(12) Uani 1 1 d . . . . .
C22 C -0.6703(12) -0.1270(7) -0.21436(12) 0.0354(14) Uani 1 1 d . . . . .
H22 H -0.607052 -0.106774 -0.194362 0.042 Uiso 1 1 calc R . . . .
C13 C -0.2789(12) -0.1009(8) -0.44791(13) 0.0388(15) Uani 1 1 d . . . . .
H13A H -0.163867 -0.024252 -0.440280 0.058 Uiso 1 1 calc GR . . . .
H13B H -0.361876 -0.048718 -0.465047 0.058 Uiso 1 1 calc GR . . . .
H13C H -0.207591 -0.202963 -0.455438 0.058 Uiso 1 1 calc GR . . . .
C3 C -0.6691(13) -0.3241(7) -0.46529(13) 0.0382(15) Uani 1 1 d . . . . .
H3A H -0.550578 -0.297944 -0.480692 0.046 Uiso 1 1 calc R . . . .
H3B H -0.816254 -0.281204 -0.472217 0.046 Uiso 1 1 calc R . . . .
C16 C -0.1966(12) -0.3109(7) -0.34842(13) 0.0345(14) Uani 1 1 d . . . . .
H16A H -0.132812 -0.411215 -0.357857 0.052 Uiso 1 1 calc GR . . . .
H16B H -0.246035 -0.335731 -0.327099 0.052 Uiso 1 1 calc GR . . . .
H16C H -0.082650 -0.223387 -0.347867 0.052 Uiso 1 1 calc GR . . . .
C11 C -0.5501(13) 0.0149(7) -0.40899(13) 0.0364(15) Uani 1 1 d . . . . .
H11A H -0.665613 0.052364 -0.424005 0.044 Uiso 1 1 calc R . . . .
H11B H -0.435904 0.103600 -0.407339 0.044 Uiso 1 1 calc R . . . .
C14 C -0.5679(13) -0.6332(8) -0.47777(14) 0.0407(16) Uani 1 1 d . . . . .
H14A H -0.418915 -0.593472 -0.483807 0.061 Uiso 1 1 calc GR . . . .
H14B H -0.662477 -0.642453 -0.496399 0.061 Uiso 1 1 calc GR . . . .
H14C H -0.554502 -0.742270 -0.467803 0.061 Uiso 1 1 calc GR . . . .
C15 C -0.9041(12) -0.5681(9) -0.44532(17) 0.0461(16) Uani 1 1 d . . . . .
H15A H -0.893275 -0.676709 -0.435125 0.069 Uiso 1 1 calc GR . . . .
H15B H -0.999723 -0.577011 -0.463846 0.069 Uiso 1 1 calc GR . . . .
H15C H -0.969223 -0.487579 -0.430742 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O12 C1 1.457(7) . ?
O12 C8 1.452(6) . ?
O17 C9 1.475(6) . ?
O17 C18 1.342(7) . ?
O19 C18 1.208(7) . ?
O28 N26 1.214(7) . ?
O27 N26 1.236(8) . ?
N26 C23 1.468(7) . ?
C5 C6 1.533(7) . ?
C5 C2 1.531(7) . ?
C5 C4 1.559(8) . ?
C20 C25 1.395(8) . ?
C20 C21 1.394(7) . ?
C20 C18 1.497(7) . ?
C7 C6 1.538(7) . ?
C7 C8 1.545(8) . ?
C9 C8 1.529(7) . ?
C9 C10 1.514(8) . ?
C25 C24 1.390(8) . ?
C1 C2 1.528(9) . ?
C1 C13 1.520(8) . ?
C1 C11 1.528(8) . ?
C21 C22 1.378(8) . ?
C23 C24 1.373(8) . ?
C23 C22 1.370(10) . ?
C8 C16 1.513(9) . ?
C2 C3 1.559(7) . ?
C10 C11 1.540(8) . ?
C4 C3 1.568(8) . ?
C4 C14 1.525(8) . ?
C4 C15 1.509(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O12 C1 117.5(5) . . ?
C18 O17 C9 117.6(5) . . ?
O28 N26 O27 123.1(6) . . ?
O28 N26 C23 120.0(6) . . ?
O27 N26 C23 116.9(5) . . ?
C6 C5 C4 126.0(5) . . ?
C2 C5 C6 117.9(4) . . ?
C2 C5 C4 89.9(4) . . ?
C25 C20 C18 122.5(5) . . ?
C21 C20 C25 119.5(5) . . ?
C21 C20 C18 118.0(5) . . ?
C6 C7 C8 116.4(5) . . ?
O17 C9 C8 108.6(4) . . ?
O17 C9 C10 107.2(5) . . ?
C10 C9 C8 113.1(4) . . ?
C24 C25 C20 119.4(5) . . ?
O12 C1 C2 108.2(4) . . ?
O12 C1 C13 103.5(5) . . ?
O12 C1 C11 109.2(4) . . ?
C2 C1 C11 113.3(6) . . ?
C13 C1 C2 111.7(5) . . ?
C13 C1 C11 110.5(5) . . ?
C22 C21 C20 121.1(6) . . ?
C5 C6 C7 111.3(4) . . ?
O17 C18 C20 112.0(5) . . ?
O19 C18 O17 125.1(5) . . ?
O19 C18 C20 122.8(5) . . ?
C24 C23 N26 119.6(6) . . ?
C22 C23 N26 117.6(5) . . ?
C22 C23 C24 122.8(6) . . ?
O12 C8 C7 114.5(4) . . ?
O12 C8 C9 105.8(4) . . ?
O12 C8 C16 103.0(5) . . ?
C9 C8 C7 112.5(5) . . ?
C16 C8 C7 109.2(4) . . ?
C16 C8 C9 111.5(5) . . ?
C23 C24 C25 119.1(6) . . ?
C5 C2 C3 87.5(4) . . ?
C1 C2 C5 115.0(5) . . ?
C1 C2 C3 125.5(5) . . ?
C9 C10 C11 109.1(5) . . ?
C5 C4 C3 86.2(4) . . ?
C14 C4 C5 116.7(5) . . ?
C14 C4 C3 115.5(5) . . ?
C15 C4 C5 113.1(5) . . ?
C15 C4 C3 112.6(5) . . ?
C15 C4 C14 110.8(5) . . ?
C23 C22 C21 118.1(5) . . ?
C2 C3 C4 88.5(4) . . ?
C1 C11 C10 112.6(4) . . ?

_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 2.169
_oxdiff_exptl_absorpt_empirical_full_min 0.374
####################################################################### 
# 
# 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_gs681
_database_code_depnum_ccdc_archive 'CCDC 2127466'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-03-02 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H48 O3'
_chemical_formula_sum            'C30 H48 O3'
_chemical_formula_weight         456.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.14005(14)
_cell_length_b                   15.6385(2)
_cell_length_c                   10.95867(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.0409(17)
_cell_angle_gamma                90
_cell_volume                     1377.69(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    4007
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      75.0

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Colourless '
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            14302
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.085
_diffrn_reflns_theta_max         77.437
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_point_group_measured_fraction_full 0.815
_reflns_number_total             4645
_reflns_number_gt                4464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.536
_reflns_Friedel_fraction_max     0.576
_reflns_Friedel_fraction_full    0.616

_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.
;

_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.1077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1508 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(9)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4645
_refine_ls_number_parameters     305
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O17 O 0.59831(14) 0.52963(9) 0.72758(12) 0.0339(3) Uani 1 1 d . . . . .
O12' O 0.34347(15) 0.33875(9) 0.65918(12) 0.0363(3) Uani 1 1 d . . . . .
O16 O 0.44417(15) 0.64124(10) 0.77051(14) 0.0427(3) Uani 1 1 d . . . . .
C15 C 0.5761(2) 0.61260(12) 0.75420(15) 0.0307(4) Uani 1 1 d . . . . .
C2 C 1.06743(19) 0.73897(12) 0.72264(15) 0.0282(3) Uani 1 1 d . . . . .
H2 H 1.127215 0.723558 0.806561 0.034 Uiso 1 1 calc R U . . .
C9' C 0.4576(2) 0.47304(13) 0.73003(16) 0.0316(4) Uani 1 1 d . . . . .
H9' H 0.353473 0.503572 0.693486 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8804(2) 0.61432(12) 0.84797(16) 0.0322(4) Uani 1 1 d . . . . .
H9A H 0.935968 0.652501 0.913889 0.039 Uiso 1 1 calc R U . . .
H9B H 0.835473 0.564167 0.886892 0.039 Uiso 1 1 calc R U . . .
C4' C 0.6056(2) 0.13100(13) 0.81724(16) 0.0326(4) Uani 1 1 d . . . . .
C6' C 0.6615(2) 0.25789(14) 0.65502(17) 0.0382(4) Uani 1 1 d . . . . .
H6'A H 0.777361 0.237413 0.677514 0.046 Uiso 1 1 calc R U . . .
H6'B H 0.627908 0.249233 0.565069 0.046 Uiso 1 1 calc R U . . .
C8' C 0.4809(2) 0.39540(13) 0.64991(15) 0.0326(4) Uani 1 1 d . . . . .
C1' C 0.3235(2) 0.30753(14) 0.78074(18) 0.0363(4) Uani 1 1 d . . . . .
C5 C 0.9574(2) 0.81644(12) 0.73878(16) 0.0308(4) Uani 1 1 d . . . . .
H5 H 0.879929 0.825209 0.659453 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7377(2) 0.66303(12) 0.76308(15) 0.0286(3) Uani 1 1 d . . . . .
C2' C 0.4726(2) 0.24964(13) 0.82719(15) 0.0312(4) Uani 1 1 d . . . . .
H2' H 0.560998 0.284898 0.877367 0.037 Uiso 1 1 calc R U . . .
C1 C 0.9882(2) 0.65576(13) 0.66344(16) 0.0312(4) Uani 1 1 d . . . . .
C7' C 0.6547(2) 0.35315(13) 0.68408(17) 0.0340(4) Uani 1 1 d . . . . .
H7'A H 0.733989 0.383463 0.639385 0.041 Uiso 1 1 calc R U . . .
H7'B H 0.692991 0.361317 0.773615 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7044(2) 0.75309(13) 0.81148(18) 0.0353(4) Uani 1 1 d . . . . .
H7A H 0.621351 0.781487 0.748805 0.042 Uiso 1 1 calc R U . . .
H7B H 0.653013 0.746242 0.886990 0.042 Uiso 1 1 calc R U . . .
C4 C 1.1124(2) 0.87476(13) 0.73670(18) 0.0350(4) Uani 1 1 d . . . . .
C5' C 0.5477(2) 0.20485(13) 0.72465(15) 0.0304(4) Uani 1 1 d . . . . .
H5' H 0.453851 0.182747 0.662737 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7979(2) 0.66375(13) 0.63444(15) 0.0315(4) Uani 1 1 d . . . . .
H11A H 0.749422 0.615148 0.583091 0.038 Uiso 1 1 calc R U . . .
H11B H 0.765390 0.717715 0.589872 0.038 Uiso 1 1 calc R U . . .
C6 C 0.8546(2) 0.81356(13) 0.84225(19) 0.0380(4) Uani 1 1 d . . . . .
H6A H 0.814483 0.871843 0.857026 0.046 Uiso 1 1 calc R U . . .
H6B H 0.925150 0.793950 0.919024 0.046 Uiso 1 1 calc R U . . .
C3 C 1.1815(2) 0.80115(14) 0.66451(17) 0.0360(4) Uani 1 1 d . . . . .
H3A H 1.153203 0.806383 0.573599 0.043 Uiso 1 1 calc R U . . .
H3B H 1.301791 0.790227 0.689953 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0031(2) 0.58586(13) 0.76317(18) 0.0353(4) Uani 1 1 d . . . . .
H10A H 0.971921 0.529248 0.726180 0.042 Uiso 1 1 calc R U . . .
H10B H 1.117839 0.582794 0.809079 0.042 Uiso 1 1 calc R U . . .
C10' C 0.4457(2) 0.44918(13) 0.86271(17) 0.0361(4) Uani 1 1 d . . . . .
H10C H 0.421681 0.500857 0.909009 0.043 Uiso 1 1 calc R U . . .
H10D H 0.553078 0.425121 0.903157 0.043 Uiso 1 1 calc R U . . .
C3' C 0.4664(3) 0.16077(13) 0.88995(18) 0.0387(4) Uani 1 1 d . . . . .
H3'A H 0.359473 0.130230 0.866889 0.046 Uiso 1 1 calc R U . . .
H3'B H 0.500603 0.161776 0.980715 0.046 Uiso 1 1 calc R U . . .
C14' C 0.5912(3) 0.04088(14) 0.7662(2) 0.0422(5) Uani 1 1 d . . . . .
H14A H 0.479831 0.032323 0.718981 0.063 Uiso 1 1 calc R U . . .
H14B H 0.609916 -0.000164 0.834516 0.063 Uiso 1 1 calc R U . . .
H14C H 0.674714 0.032149 0.711925 0.063 Uiso 1 1 calc R U . . .
C11' C 0.3075(3) 0.38329(14) 0.8648(2) 0.0424(5) Uani 1 1 d . . . . .
H11C H 0.310436 0.362503 0.950428 0.051 Uiso 1 1 calc R U . . .
H11D H 0.198444 0.411208 0.838656 0.051 Uiso 1 1 calc R U . . .
C16' C 0.4538(3) 0.42089(17) 0.51425(19) 0.0503(5) Uani 1 1 d . . . . .
H16A H 0.473211 0.371299 0.463724 0.075 Uiso 1 1 calc R U . . .
H16B H 0.531480 0.466713 0.501497 0.075 Uiso 1 1 calc R U . . .
H16C H 0.339349 0.441074 0.490153 0.075 Uiso 1 1 calc R U . . .
C14 C 1.2157(3) 0.88948(17) 0.8629(2) 0.0485(5) Uani 1 1 d . . . . .
H14D H 1.154849 0.926977 0.911840 0.073 Uiso 1 1 calc R U . . .
H14E H 1.321515 0.916402 0.852870 0.073 Uiso 1 1 calc R U . . .
H14F H 1.237542 0.834570 0.905472 0.073 Uiso 1 1 calc R U . . .
C15' C 0.7787(3) 0.14463(15) 0.8903(2) 0.0458(5) Uani 1 1 d . . . . .
H15A H 0.862121 0.135444 0.836147 0.069 Uiso 1 1 calc R U . . .
H15B H 0.797382 0.104051 0.959217 0.069 Uiso 1 1 calc R U . . .
H15C H 0.788035 0.203179 0.922520 0.069 Uiso 1 1 calc R U . . .
C12 C 1.0669(3) 0.62967(17) 0.5517(2) 0.0471(5) Uani 1 1 d . . . . .
H12A H 1.038707 0.671923 0.485732 0.071 Uiso 1 1 calc R U . . .
H12B H 1.024559 0.573446 0.522407 0.071 Uiso 1 1 calc R U . . .
H12C H 1.188002 0.626863 0.575246 0.071 Uiso 1 1 calc R U . . .
C13' C 0.1605(2) 0.25780(17) 0.7566(3) 0.0555(6) Uani 1 1 d . . . . .
H13A H 0.072107 0.294961 0.714912 0.083 Uiso 1 1 calc R U . . .
H13B H 0.131076 0.238138 0.835282 0.083 Uiso 1 1 calc R U . . .
H13C H 0.173460 0.208333 0.704030 0.083 Uiso 1 1 calc R U . . .
C13 C 1.0778(3) 0.95859(15) 0.6675(3) 0.0532(6) Uani 1 1 d . . . . .
H13D H 1.008260 0.947793 0.587568 0.080 Uiso 1 1 calc R U . . .
H13E H 1.183210 0.984434 0.654044 0.080 Uiso 1 1 calc R U . . .
H13F H 1.019758 0.997640 0.716168 0.080 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
O17 C15 1.348(2) . ?
O17 C9' 1.451(2) . ?
O12' C8' 1.443(2) . ?
O12' C1' 1.452(2) . ?
O16 C15 1.202(2) . ?
C15 C8 1.524(2) . ?
C2 C5 1.533(2) . ?
C2 C1 1.549(3) . ?
C2 C3 1.549(2) . ?
C9' C10' 1.519(2) . ?
C9' C8' 1.528(3) . ?
C9 C10 1.533(3) . ?
C9 C8 1.567(2) . ?
C4' C14' 1.514(3) . ?
C4' C15' 1.522(3) . ?
C4' C3' 1.556(2) . ?
C4' C5' 1.561(3) . ?
C6' C7' 1.526(3) . ?
C6' C5' 1.533(2) . ?
C8' C16' 1.521(3) . ?
C8' C7' 1.553(3) . ?
C1' C11' 1.519(3) . ?
C1' C13' 1.525(3) . ?
C1' C2' 1.536(2) . ?
C5 C6 1.512(2) . ?
C5 C4 1.560(2) . ?
C8 C7 1.544(3) . ?
C8 C11 1.564(2) . ?
C2' C5' 1.530(2) . ?
C2' C3' 1.555(3) . ?
C1 C12 1.524(2) . ?
C1 C10 1.537(3) . ?
C1 C11 1.537(2) . ?
C7 C6 1.540(3) . ?
C4 C13 1.519(3) . ?
C4 C14 1.519(3) . ?
C4 C3 1.552(3) . ?
C10' C11' 1.529(3) . ?

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
C15 O17 C9' 116.71(14) . . ?
C8' O12' C1' 118.11(13) . . ?
O16 C15 O17 122.97(17) . . ?
O16 C15 C8 125.43(17) . . ?
O17 C15 C8 111.59(14) . . ?
C5 C2 C1 120.00(14) . . ?
C5 C2 C3 87.15(14) . . ?
C1 C2 C3 126.31(15) . . ?
O17 C9' C10' 109.68(14) . . ?
O17 C9' C8' 107.72(13) . . ?
C10' C9' C8' 112.78(15) . . ?
C10 C9 C8 105.91(14) . . ?
C14' C4' C15' 109.63(16) . . ?
C14' C4' C3' 116.61(16) . . ?
C15' C4' C3' 112.17(16) . . ?
C14' C4' C5' 116.78(16) . . ?
C15' C4' C5' 113.48(16) . . ?
C3' C4' C5' 86.64(14) . . ?
C7' C6' C5' 112.33(14) . . ?
O12' C8' C16' 103.58(15) . . ?
O12' C8' C9' 106.25(14) . . ?
C16' C8' C9' 109.96(17) . . ?
O12' C8' C7' 114.13(16) . . ?
C16' C8' C7' 109.49(16) . . ?
C9' C8' C7' 112.97(14) . . ?
O12' C1' C11' 109.07(16) . . ?
O12' C1' C13' 103.43(17) . . ?
C11' C1' C13' 110.37(17) . . ?
O12' C1' C2' 107.79(13) . . ?
C11' C1' C2' 113.43(16) . . ?
C13' C1' C2' 112.20(18) . . ?
C6 C5 C2 117.72(15) . . ?
C6 C5 C4 124.94(16) . . ?
C2 C5 C4 88.39(13) . . ?
C15 C8 C7 107.34(14) . . ?
C15 C8 C11 109.63(14) . . ?
C7 C8 C11 113.57(15) . . ?
C15 C8 C9 109.78(14) . . ?
C7 C8 C9 113.15(15) . . ?
C11 C8 C9 103.32(13) . . ?
C5' C2' C1' 114.36(15) . . ?
C5' C2' C3' 87.72(14) . . ?
C1' C2' C3' 126.48(15) . . ?
C12 C1 C10 112.63(17) . . ?
C12 C1 C11 113.14(15) . . ?
C10 C1 C11 99.73(14) . . ?
C12 C1 C2 111.20(15) . . ?
C10 C1 C2 108.58(14) . . ?
C11 C1 C2 110.98(15) . . ?
C6' C7' C8' 115.23(15) . . ?
C6 C7 C8 117.35(15) . . ?
C13 C4 C14 110.89(19) . . ?
C13 C4 C3 116.06(17) . . ?
C14 C4 C3 112.55(17) . . ?
C13 C4 C5 115.17(16) . . ?
C14 C4 C5 114.13(16) . . ?
C3 C4 C5 86.13(14) . . ?
C2' C5' C6' 117.38(17) . . ?
C2' C5' C4' 88.63(13) . . ?
C6' C5' C4' 125.41(15) . . ?
C1 C11 C8 105.17(13) . . ?
C5 C6 C7 111.58(16) . . ?
C2 C3 C4 88.13(13) . . ?
C9 C10 C1 103.79(14) . . ?
C9' C10' C11' 109.73(16) . . ?
C2' C3' C4' 87.94(13) . . ?
C1' C11' C10' 112.54(15) . . ?

_refine_diff_density_max         0.140
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_GS672
_database_code_depnum_ccdc_archive 'CCDC 2127465'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-03-02 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         '6(C15 H24 O2)'
_chemical_formula_sum            'C90 H144 O12'
_chemical_formula_weight         1418.14
_chemical_absolute_configuration rmad
_chemical_oxdiff_formula         'C90 H144 O12'
_chemical_oxdiff_usercomment     'from Georgijs'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_Int_Tables_number      1
_cell_length_a                   9.17564(16)
_cell_length_b                   15.1486(3)
_cell_length_c                   16.0961(4)
_cell_angle_alpha                102.879(2)
_cell_angle_beta                 100.4135(17)
_cell_angle_gamma                102.0461(16)
_cell_volume                     2071.53(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18032
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      76.7810
_cell_measurement_theta_min      3.0910
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.99806
_exptl_absorpt_correction_T_min  0.94198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.1367
_exptl_crystal_F_000             780
_exptl_crystal_colour            'Colourless '
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37044
_diffrn_reflns_theta_full        73.0
_diffrn_reflns_theta_max         77.48
_diffrn_reflns_theta_min         2.90
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.6729
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  23.00   0.50    2.00    --  -47.65  88.00-150.00  148
  2  ω    -11.00  71.00   0.50    2.00    --   47.65 -88.00  92.00  164
  3  ω    -88.00 -63.00   0.50    9.00    --  -86.25  88.00-150.00   50
  4  ω   -143.00-118.00   0.50    9.00    --  -86.25 -88.00  92.00   50
  5  ω    119.00 150.00   0.50    9.00    --  107.75  88.00-150.00   62
  6  ω     96.00 123.00   0.50    9.00    --  107.75 -88.00  92.00   54
  7  ω   -109.00 -82.00   0.50    2.00    --  -47.65-125.00-180.00   54
  8  ω   -119.00 -94.00   0.50    2.00    --  -47.65 -77.00   0.00   50
  9  ω   -119.00 -94.00   0.50    2.00    --  -47.65 -77.00 -60.00   50
 10  ω   -114.00 -89.00   0.50    2.00    --  -47.65 -77.00-150.00   50
 11  ω   -119.00 -94.00   0.50    2.00    --  -47.65 -77.00 -90.00   50
 12  ω    -25.00  10.00   0.50    2.00    --   47.65 -19.00  60.00   70
 13  ω     56.00  82.00   0.50    2.00    --   47.65-125.00-180.00   52
 14  ω    -20.00  35.00   0.50    2.00    --   47.65 -19.00-180.00  110
 15  ω     88.00 117.00   0.50    2.00    --   47.65  77.00 150.00   58
 16  ω     14.00  39.00   0.50    2.00    --   47.65 -19.00  60.00   50
 17  ω     49.00  95.00   0.50    2.00    --   47.65-125.00 -60.00   92
 18  ω     89.00 120.00   0.50    2.00    --   47.65  77.00-180.00   62
 19  ω     88.00 120.00   0.50    2.00    --   47.65  77.00  90.00   64
 20  ω    -42.00 -12.00   0.50    9.00    --  -86.25  30.00  60.00   60
 21  ω    102.00 134.00   0.50    9.00    --  107.75 -88.00-119.54   64
 22  ω     46.00  72.00   0.50    9.00    --  107.75 -88.00-119.54   52
 23  ω     95.00 165.00   0.50    9.00    --  107.75  15.00  30.00  140
 24  ω     37.00  91.00   0.50    9.00    --  107.75 -94.00-120.00  108
 25  ω     58.00 107.00   0.50    9.00    --  107.75-107.00 -87.07   98
 26  ω     66.00 118.00   0.50    9.00    --  107.75 -88.00-166.41  104
 27  ω     60.00 106.00   0.50    9.00    --  107.75 -97.00 -26.84   92
 28  ω    125.00 151.00   0.50    9.00    --  107.75  61.00 150.00   52
 29  ω    107.00 133.00   0.50    9.00    --  107.75 -85.00   9.01   52
 30  ω     77.00 107.00   0.50    9.00    --  107.75-102.00 177.41   60
 31  ω     38.00  64.00   0.50    9.00    --  107.75 -88.00 -42.04   52
 32  ω     97.00 123.00   0.50    9.00    --  107.75 125.00  90.00   52
 33  ω    140.00 171.00   0.50    9.00    --  107.75 125.00  90.00   62
 34  ω     45.00  73.00   0.50    9.00    --  107.75 -77.00  90.00   56
 35  ω    125.00 152.00   0.50    9.00    --  107.75  77.00   0.00   54
 36  ω    106.00 134.00   0.50    9.00    --  107.75  15.00 -30.00   56
 37  ω     39.00  87.00   0.50    9.00    --  107.75 -77.00 120.00   96
 38  ω     48.00  73.00   0.50    9.00    --  107.75 -85.00   9.01   50
 39  ω     36.00  63.00   0.50    9.00    --  107.75 -61.00 -90.00   54
 40  ω     65.00 106.00   0.50    9.00    --  107.75 -94.00  30.00   82
 41  ω     42.00  68.00   0.50    9.00    --  107.75 -77.00  30.00   52
 42  ω     80.00 105.00   0.50    9.00    --  107.75 -94.00   0.00   50
 43  ω     36.00  63.00   0.50    9.00    --  107.75 -94.00   0.00   54
 44  ω     36.00  67.00   0.50    9.00    --  107.75 -61.00  30.00   62
 45  ω     36.00  61.00   0.50    9.00    --  107.75 -77.00-150.00   50
 46  ω     68.00 106.00   0.50    9.00    --  107.75 -94.00 -60.00   76
 47  ω    144.00 171.00   0.50    9.00    --  107.75  77.00-120.00   54
 48  ω    124.00 178.00   0.50    9.00    --  107.75  30.00  90.00  108
 49  ω     71.00 107.00   0.50    9.00    --  107.75-105.00 152.13   72
 50  ω     93.00 118.00   0.50    9.00    --  107.75  61.00 150.00   50
 51  ω     63.00 104.00   0.50    9.00    --  107.75 -94.00  90.00   82
 52  ω     59.00  92.00   0.50    9.00    --  107.75-125.00-120.00   66
 53  ω     37.00  62.00   0.50    9.00    --  107.75 -85.00  -2.36   50
 54  ω    120.00 146.00   0.50    9.00    --  107.75  77.00 150.00   52
 55  ω     36.00  62.00   0.50    9.00    --  107.75 -61.00  60.00   52
 56  ω     59.00  84.00   0.50    9.00    --  107.75 -77.00 -30.00   50
 57  ω    153.00 178.00   0.50    9.00    --  107.75  45.00-180.00   50
 58  ω     81.00 106.00   0.50    9.00    --  107.75 -94.00-180.00   50
 59  ω    107.00 132.00   0.50    9.00    --  107.75 -88.00 -42.04   50
 60  ω    109.00 177.00   0.50    9.00    --  107.75 125.00  30.00  136
 61  ω    127.00 174.00   0.50    9.00    --  107.75  45.00 120.00   94
 62  ω     59.00  89.00   0.50    9.00    --  107.75 -94.00  60.00   60
 63  ω     89.00 134.00   0.50    9.00    --  107.75  77.00 -60.00   90
 64  ω    147.00 177.00   0.50    9.00    --  107.75  77.00 -60.00   60
 65  ω     41.00  73.00   0.50    9.00    --  107.75 -94.00-180.00   64
 66  ω     89.00 114.00   0.50    9.00    --  107.75  77.00  60.00   50
 67  ω    141.00 166.00   0.50    9.00    --  107.75  77.00  60.00   50
 68  ω     97.00 133.00   0.50    9.00    --  107.75  45.00-180.00   72
 69  ω     36.00  70.00   0.50    9.00    --  107.75-125.00 -90.00   68
 70  ω     67.00  93.00   0.50    9.00    --  107.75 -94.00 120.00   52
 71  ω     57.00  91.00   0.50    9.00    --  107.75 -77.00 -90.00   68
 72  ω     35.00  63.00   0.50    9.00    --  107.75 -61.00   0.00   56
 73  ω     71.00  96.00   0.50    9.00    --  107.75-125.00 120.00   50
 74  ω    126.00 153.00   0.50    9.00    --  107.75  30.00-180.00   54
 75  ω     90.00 127.00   0.50    9.00    --  107.75  77.00  90.00   74
 76  ω     88.00 114.00   0.50    9.00    --  107.75  77.00 150.00   52
 77  ω    153.00 178.00   0.50    9.00    --  107.75  15.00 -30.00   50
 78  ω    103.00 128.00   0.50    9.00    --  107.75  30.00 120.00   50
 79  ω     90.00 115.00   0.50    9.00    --  107.75 -85.00  -2.36   50
 80  ω     99.00 177.00   0.50    9.00    --  107.75  30.00 -90.00  156
 81  ω     87.00 112.00   0.50    9.00    --  107.75-125.00 -30.00   50
 82  ω     36.00  61.00   0.50    9.00    --  107.75-125.00  60.00   50
 83  ω     38.00  65.00   0.50    9.00    --  107.75-125.00  90.00   54
 84  ω    105.00 141.00   0.50    9.00    --  107.75  88.00-145.06   72
 85  ω    151.00 178.00   0.50    9.00    --  107.75  45.00-150.00   54
 86  ω    108.00 176.00   0.50    9.00    --  107.75  30.00-150.00  136
 87  ω    106.00 131.00   0.50    9.00    --  107.75  15.00 150.00   50
 88  ω     94.00 119.00   0.50    9.00    --  107.75  77.00-120.00   50
 89  ω     36.00  61.00   0.50    9.00    --  107.75 -61.00-180.00   50
 90  ω    110.00 142.00   0.50    9.00    --  107.75  61.00 -60.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0627055000
_diffrn_orient_matrix_UB_12      -0.0377455000
_diffrn_orient_matrix_UB_13      -0.0795137000
_diffrn_orient_matrix_UB_21      0.0503466000
_diffrn_orient_matrix_UB_22      -0.0731699000
_diffrn_orient_matrix_UB_23      0.0434392000
_diffrn_orient_matrix_UB_31      -0.1574231000
_diffrn_orient_matrix_UB_32      -0.0699375000
_diffrn_orient_matrix_UB_33      -0.0448408000
_diffrn_oxdiff_digest_frames     
;
0150f4ac4f7ff7e0e91eb444dc10ef61cd00026213c
;
_diffrn_oxdiff_digest_hkl        
;
01e5c07bdab9f82049448a7081a6409fdca8e8
;

# start Validation Reply Form
_vrf_PLAT915_GS672               
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         37 %
RESPONSE: Absolute structure has been determined using known chiral centers.
;
# end Validation Reply Form

_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.374
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_gt                10849
_reflns_number_total             11863
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.6185
_refine_diff_density_min         -0.2107
_refine_diff_density_rms         0.0441
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_d_res_high            0.7897
_refine_ls_d_res_low             15.2388
_refine_ls_goodness_of_fit_ref   1.0570
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    204
_refine_ls_number_parameters     961
_refine_ls_number_reflns         11863
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.0570
_refine_ls_shift/su_max          0.0046
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1031P)²+0.8797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1790
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C56(H56), C22(H22), C73(H73), C39(H39), C70(H70), C2(H2), C36(H36),
 C87(H87), C19(H19), C53(H53), C90(H90)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C79(H79a,H79b), C40(H40a,H40b), C60(H60a,H60b), C58(H58a,
 H58b), C62(H62a,H62b), C41(H41a,H41b), C57(H57a,H57b), C74(H74a,H74b),
 C78(H78a,H78b), C43(H43a,H43b), C6(H6a,H6b), C77(H77a,H77b), C26(H26a,H26b),
 C61(H61a,H61b), C3(H3a,H3b), C23(H23a,H23b), C45(H45a,H45b), C54(H54a,H54b),
 C27(H27a,H27b), C71(H71a,H71b), C7(H7a,H7b), C75(H75a,H75b), C24(H24a,H24b),
 C11(H11a,H11b), C10(H10a,H10b), C37(H37a,H37b), C9(H9a,H9b), C44(H44a,H44b),
 C92(H92a,H92b), C20(H20a,H20b), C91(H91a,H91b), C94(H94a,H94b), C95(H95a,H95b),
  C96(H96a,H96b), C88(H88a,H88b)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C80(H80a,H80b,H80c), C64(H64a,H64b,H64c), C65(H65a,H65b,
 H65c), C13(H13a,H13b,H13c), C99(H99a,H99b,H99c), C48(H48a,H48b,H48c), C63(H63a,
 H63b,H63c), C46(H46a,H46b,H46c), C29(H29a,H29b,H29c), C82(H82a,H82b,H82c),
 C98(H98a,H98b,H98c), C81(H81a,H81b,H81c), C30(H30a,H30b,H30c), C47(H47a,H47b,
 H47c), C12(H12a,H12b,H12c), C31(H31a,H31b,H31c), C97(H97a,H97b,H97c)
;
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_refinement_flags_posn
O16 O 0.9945(3) 0.68075(18) 0.8167(2) 0.0400(6) Uani 1.000000 .
O17 O 0.8712(3) 0.79121(19) 0.8122(2) 0.0402(6) Uani 1.000000 .
H17 H 0.794(10) 0.740(6) 0.823(5) 0.10(3) Uiso 1.000000 .
O33 O 0.6352(3) 0.66093(19) 0.8209(2) 0.0425(7) Uani 1.000000 .
O50 O 0.1871(3) 0.4946(2) 0.1915(2) 0.0444(7) Uani 1.000000 .
O68 O 0.0370(3) 0.6259(2) 0.1848(2) 0.0470(7) Uani 1.000000 .
H68 H 0.079(6) 0.583(4) 0.185(3) 0.043(13) Uiso 1.000000 .
O34 O 0.7530(3) 0.5466(2) 0.8153(2) 0.0429(7) Uani 1.000000 .
H34 H 0.827(10) 0.598(6) 0.823(5) 0.09(2) Uiso 1.000000 .
O84 O 0.3371(3) 0.30214(18) 0.5271(2) 0.0398(6) Uani 1.000000 .
O67 O -0.1638(3) 0.50917(18) 0.1721(2) 0.0440(7) Uani 1.000000 .
O102 O 0.1813(4) 0.4296(2) 0.5268(2) 0.0514(8) Uani 1.000000 .
H102 H 0.245(12) 0.386(7) 0.531(6) 0.12(3) Uiso 1.000000 .
O85 O 0.1602(4) 0.2048(2) 0.5644(3) 0.0556(9) Uani 1.000000 .
H85 H 0.120(11) 0.245(7) 0.555(6) 0.11(3) Uiso 1.000000 .
O51 O -0.0099(3) 0.3823(2) 0.1945(3) 0.0511(8) Uani 1.000000 .
H51 H -0.058(11) 0.424(6) 0.193(6) 0.11(3) Uiso 1.000000 .
O101 O -0.0074(4) 0.3257(2) 0.5485(3) 0.0583(9) Uani 1.000000 .
C15 C 0.9948(4) 0.7600(2) 0.8131(2) 0.0290(7) Uani 1.000000 .
C4 C 1.6213(4) 1.0105(2) 0.8513(2) 0.0292(7) Uani 1.000000 .
C76 C 0.3882(4) 0.1579(2) 0.5471(2) 0.0301(7) Uani 1.000000 .
C83 C 0.2938(4) 0.2292(2) 0.5464(2) 0.0303(7) Uani 1.000000 .
C66 C -0.1110(4) 0.5908(3) 0.1776(3) 0.0340(7) Uani 1.000000 .
C32 C 0.6322(4) 0.5803(3) 0.8187(2) 0.0326(7) Uani 1.000000 .
C28 C 0.5201(4) 0.4869(2) 0.9116(2) 0.0304(7) Uani 1.000000 .
H28a H 0.6317(4) 0.5012(2) 0.9372(2) 0.0365(8) Uiso 1.000000 R
H28b H 0.4742(4) 0.5251(2) 0.9526(2) 0.0365(8) Uiso 1.000000 R
C5 C 1.4710(4) 0.9372(2) 0.8479(2) 0.0270(6) Uani 1.000000 .
H5 H 1.4711(4) 0.9329(2) 0.9090(2) 0.0324(8) Uiso 1.000000 R
C79 C 0.3243(4) 0.0831(2) 0.4567(2) 0.0291(7) Uani 1.000000 .
H79a H 0.2161(4) 0.0809(2) 0.4321(2) 0.0349(8) Uiso 1.000000 R
H79b H 0.3857(4) 0.0976(2) 0.4145(2) 0.0349(8) Uiso 1.000000 R
C56 C -0.4949(4) 0.7212(2) 0.1178(2) 0.0275(7) Uani 1.000000 .
H56 H -0.5034(4) 0.6723(2) 0.0627(2) 0.0330(8) Uiso 1.000000 R
C42 C 0.2381(4) 0.3530(2) 0.2207(2) 0.0305(7) Uani 1.000000 .
C40 C 0.5314(4) 0.3546(3) 0.2463(3) 0.0336(7) Uani 1.000000 .
H40a H 0.6247(4) 0.3830(3) 0.2290(3) 0.0403(9) Uiso 1.000000 R
H40b H 0.5562(4) 0.3684(3) 0.3111(3) 0.0403(9) Uiso 1.000000 R
C60 C -0.1239(4) 0.7580(2) 0.2451(2) 0.0333(7) Uani 1.000000 .
H60a H -0.1927(4) 0.7763(2) 0.2828(2) 0.0399(9) Uiso 1.000000 R
H60b H -0.0294(4) 0.7533(2) 0.2827(2) 0.0399(9) Uiso 1.000000 R
C55 C -0.6111(4) 0.7790(3) 0.0969(2) 0.0309(7) Uani 1.000000 .
C58 C -0.3650(4) 0.6161(2) 0.1875(2) 0.0292(7) Uani 1.000000 .
H58a H -0.3488(4) 0.5956(2) 0.2420(2) 0.0351(8) Uiso 1.000000 R
H58b H -0.4123(4) 0.5590(2) 0.1381(2) 0.0351(8) Uiso 1.000000 R
C25 C 0.4896(4) 0.5078(3) 0.8202(2) 0.0322(7) Uani 1.000000 .
C22 C 0.1928(4) 0.4465(3) 0.8747(3) 0.0340(8) Uani 1.000000 .
H22 H 0.2479(4) 0.4968(3) 0.9298(3) 0.0408(9) Uiso 1.000000 R
C62 C -0.2101(4) 0.6883(3) 0.0865(2) 0.0314(7) Uani 1.000000 .
H62a H -0.3044(4) 0.6500(3) 0.0420(2) 0.0377(8) Uiso 1.000000 R
H62b H -0.1198(4) 0.6778(3) 0.0640(2) 0.0377(8) Uiso 1.000000 R
C41 C 0.4029(4) 0.3994(2) 0.2167(2) 0.0321(7) Uani 1.000000 .
H41a H 0.4005(4) 0.4011(2) 0.1554(2) 0.0385(9) Uiso 1.000000 R
H41b H 0.4312(4) 0.4651(2) 0.2530(2) 0.0385(9) Uiso 1.000000 R
C57 C -0.4810(4) 0.6757(3) 0.1928(2) 0.0306(7) Uani 1.000000 .
H57a H -0.4476(4) 0.7250(3) 0.2494(2) 0.0367(8) Uiso 1.000000 R
H57b H -0.5825(4) 0.6356(3) 0.1906(2) 0.0367(8) Uiso 1.000000 R
C100 C 0.0418(4) 0.4029(3) 0.5375(3) 0.0351(8) Uani 1.000000 .
C73 C 0.6343(4) 0.0667(2) 0.4919(2) 0.0294(7) Uani 1.000000 .
H73 H 0.6016(4) 0.0835(2) 0.4361(2) 0.0353(8) Uiso 1.000000 R
C52 C -0.2078(4) 0.7926(2) 0.1071(2) 0.0288(7) Uani 1.000000 .
C69 C 0.3366(4) -0.0102(2) 0.4755(2) 0.0261(6) Uani 1.000000 .
C74 C 0.6800(4) 0.1551(3) 0.5669(3) 0.0371(8) Uani 1.000000 .
H74a H 0.6934(4) 0.1381(3) 0.6233(3) 0.0445(10) Uiso 1.000000 R
H74b H 0.7798(4) 0.1944(3) 0.5654(3) 0.0445(10) Uiso 1.000000 R
C39 C 0.4877(4) 0.2498(2) 0.2069(2) 0.0307(7) Uani 1.000000 .
H39 H 0.4458(4) 0.2363(2) 0.1423(2) 0.0369(8) Uiso 1.000000 R
C70 C 0.5061(4) -0.0143(2) 0.4970(2) 0.0271(6) Uani 1.000000 .
H70 H 0.5299(4) -0.0204(2) 0.5583(2) 0.0325(8) Uiso 1.000000 R
C59 C -0.2058(4) 0.6618(2) 0.1753(2) 0.0310(7) Uani 1.000000 .
C18 C 0.4449(4) 0.3823(2) 0.8945(3) 0.0324(7) Uani 1.000000 .
C78 C 0.2771(4) -0.0001(3) 0.5595(2) 0.0319(7) Uani 1.000000 .
H78a H 0.1644(4) -0.0095(3) 0.5458(2) 0.0382(8) Uiso 1.000000 R
H78b H 0.3033(4) -0.0460(3) 0.5910(2) 0.0382(8) Uiso 1.000000 R
C43 C 0.2264(5) 0.3379(3) 0.3132(3) 0.0362(8) Uani 1.000000 .
H43a H 0.3298(5) 0.3541(3) 0.3527(3) 0.0435(9) Uiso 1.000000 R
H43b H 0.1655(5) 0.3777(3) 0.3406(3) 0.0435(9) Uiso 1.000000 R
C6 C 1.4155(4) 0.8392(3) 0.7872(2) 0.0325(7) Uani 1.000000 .
H6a H 1.3985(4) 0.8430(3) 0.7257(2) 0.0389(9) Uiso 1.000000 R
H6b H 1.4961(4) 0.8057(3) 0.7968(2) 0.0389(9) Uiso 1.000000 R
C2 C 1.3796(4) 1.0078(2) 0.8284(3) 0.0307(7) Uani 1.000000 .
H2 H 1.3589(4) 0.9997(2) 0.7637(3) 0.0368(8) Uiso 1.000000 R
C86 C -0.0338(5) 0.6157(3) 0.4863(3) 0.0444(10) Uani 1.000000 .
C77 C 0.3594(4) 0.1005(3) 0.6143(2) 0.0308(7) Uani 1.000000 .
H77a H 0.4578(4) 0.1023(3) 0.6528(2) 0.0370(8) Uiso 1.000000 R
H77b H 0.2947(4) 0.1263(3) 0.6513(2) 0.0370(8) Uiso 1.000000 R
C36 C 0.3705(4) 0.1918(2) 0.2443(3) 0.0318(7) Uani 1.000000 .
H36 H 0.4018(4) 0.2170(2) 0.3096(3) 0.0381(9) Uiso 1.000000 R
C26 C 0.4685(4) 0.4113(3) 0.7548(3) 0.0367(8) Uani 1.000000 .
H26a H 0.3639(4) 0.3895(3) 0.7159(3) 0.0440(9) Uiso 1.000000 R
H26b H 0.5439(4) 0.4158(3) 0.7180(3) 0.0440(9) Uiso 1.000000 R
C61 C -0.0847(4) 0.8302(3) 0.1942(2) 0.0328(7) Uani 1.000000 .
H61a H -0.0897(4) 0.8929(3) 0.2265(2) 0.0394(9) Uiso 1.000000 R
H61b H 0.0193(4) 0.8348(3) 0.1837(2) 0.0394(9) Uiso 1.000000 R
C3 C 1.5310(4) 1.0865(3) 0.8705(3) 0.0360(8) Uani 1.000000 .
H3a H 1.5444(4) 1.1161(3) 0.9337(3) 0.0432(10) Uiso 1.000000 R
H3b H 1.5483(4) 1.1345(3) 0.8379(3) 0.0432(10) Uiso 1.000000 R
C23 C 0.1927(4) 0.4903(3) 0.7995(3) 0.0421(9) Uani 1.000000 .
H23a H 0.1577(4) 0.4403(3) 0.7434(3) 0.0506(11) Uiso 1.000000 R
H23b H 0.1194(4) 0.5299(3) 0.8002(3) 0.0506(11) Uiso 1.000000 R
C72 C 0.7336(4) -0.0045(3) 0.4752(3) 0.0339(7) Uani 1.000000 .
C87 C -0.1739(5) 0.6413(3) 0.5173(3) 0.0360(8) Uani 1.000000 .
H87 H -0.1379(5) 0.6749(3) 0.5812(3) 0.0432(10) Uiso 1.000000 R
C45 C 0.1720(4) 0.2519(3) 0.1578(3) 0.0342(7) Uani 1.000000 .
H45a H 0.0613(4) 0.2407(3) 0.1314(3) 0.0410(9) Uiso 1.000000 R
H45b H 0.2266(4) 0.2426(3) 0.1102(3) 0.0410(9) Uiso 1.000000 R
C49 C 0.1383(4) 0.4176(3) 0.1998(2) 0.0338(7) Uani 1.000000 .
C19 C 0.2666(4) 0.3637(3) 0.8734(3) 0.0337(7) Uani 1.000000 .
H19 H 0.2257(4) 0.3191(3) 0.8135(3) 0.0404(9) Uiso 1.000000 R
C14 C 1.6642(4) 1.0000(3) 0.7639(3) 0.0397(9) Uani 1.000000 .
H14a H 1.704(4) 0.9445(14) 0.7507(11) 0.0596(13) Uiso 1.000000 GR
H14b H 1.5732(9) 0.993(2) 0.7178(4) 0.0596(13) Uiso 1.000000 GR
H14c H 1.743(3) 1.0558(11) 0.7665(7) 0.0596(13) Uiso 1.000000 GR
C54 C -0.4835(4) 0.8378(3) 0.0637(3) 0.0349(8) Uani 1.000000 .
H54a H -0.4894(4) 0.8142(3) 0.0004(3) 0.0419(9) Uiso 1.000000 R
H54b H -0.4742(4) 0.9061(3) 0.0804(3) 0.0419(9) Uiso 1.000000 R
C80 C 0.2370(4) -0.0942(3) 0.4017(3) 0.0383(8) Uani 1.000000 .
H80a H 0.266(3) -0.0907(12) 0.3466(5) 0.0575(12) Uiso 1.000000 GR
H80b H 0.252(3) -0.1522(3) 0.4152(10) 0.0575(12) Uiso 1.000000 GR
H80c H 0.1289(5) -0.0939(13) 0.3958(14) 0.0575(12) Uiso 1.000000 GR
C1 C 1.2246(4) 1.0034(2) 0.8540(3) 0.0362(8) Uani 1.000000 .
C53 C -0.3635(4) 0.8066(2) 0.1244(2) 0.0294(7) Uani 1.000000 .
H53 H -0.3416(4) 0.8496(2) 0.1847(2) 0.0353(8) Uiso 1.000000 R
C27 C 0.4938(4) 0.3435(3) 0.8103(3) 0.0378(8) Uani 1.000000 .
H27a H 0.6030(4) 0.3425(3) 0.8238(3) 0.0454(10) Uiso 1.000000 R
H27b H 0.4302(4) 0.2791(3) 0.7794(3) 0.0454(10) Uiso 1.000000 R
C64 C -0.7597(4) 0.7239(3) 0.0297(3) 0.0380(8) Uani 1.000000 .
H64a H -0.7359(4) 0.6885(18) -0.0227(9) 0.0570(12) Uiso 1.000000 GR
H64b H -0.8207(17) 0.6804(16) 0.0549(8) 0.0570(12) Uiso 1.000000 GR
H64c H -0.8181(18) 0.7674(3) 0.0136(16) 0.0570(12) Uiso 1.000000 GR
C71 C 0.5793(4) -0.0825(3) 0.4418(3) 0.0355(8) Uani 1.000000 .
H71a H 0.5823(4) -0.1396(3) 0.4615(3) 0.0426(9) Uiso 1.000000 R
H71b H 0.5362(4) -0.0984(3) 0.3777(3) 0.0426(9) Uiso 1.000000 R
C7 C 1.2661(4) 0.7828(2) 0.8009(2) 0.0305(7) Uani 1.000000 .
H7a H 1.2264(4) 0.7251(2) 0.7515(2) 0.0366(8) Uiso 1.000000 R
H7b H 1.2923(4) 0.7630(2) 0.8551(2) 0.0366(8) Uiso 1.000000 R
C38 C 0.5940(4) 0.1842(3) 0.2226(3) 0.0366(8) Uani 1.000000 .
C90 C -0.3160(4) 0.5630(2) 0.5063(2) 0.0327(7) Uani 1.000000 .
H90 H -0.3396(4) 0.5199(2) 0.4459(2) 0.0393(9) Uiso 1.000000 R
C35 C 0.1971(4) 0.1856(3) 0.2155(3) 0.0346(8) Uani 1.000000 .
C65 C -0.6467(5) 0.8365(3) 0.1775(3) 0.0405(9) Uani 1.000000 .
H65a H -0.702(4) 0.7942(3) 0.2060(13) 0.0607(13) Uiso 1.000000 GR
H65b H -0.5506(5) 0.8753(18) 0.2186(11) 0.0607(13) Uiso 1.000000 GR
H65c H -0.710(3) 0.8769(18) 0.1597(4) 0.0607(13) Uiso 1.000000 GR
C89 C -0.4137(5) 0.6367(3) 0.5041(3) 0.0369(8) Uani 1.000000 .
C75 C 0.5593(4) 0.2120(3) 0.5622(3) 0.0349(8) Uani 1.000000 .
H75a H 0.5675(4) 0.2425(3) 0.5143(3) 0.0419(9) Uiso 1.000000 R
H75b H 0.5867(4) 0.2625(3) 0.6177(3) 0.0419(9) Uiso 1.000000 R
C13 C 1.7604(4) 1.0213(3) 0.9234(3) 0.0400(8) Uani 1.000000 .
H13a H 1.7299(8) 1.024(2) 0.9791(5) 0.0599(13) Uiso 1.000000 GR
H13b H 1.804(2) 0.9674(12) 0.9088(11) 0.0599(13) Uiso 1.000000 GR
H13c H 1.8377(16) 1.0791(12) 0.9289(15) 0.0599(13) Uiso 1.000000 GR
C99 C -0.4324(5) 0.6852(4) 0.5927(3) 0.0495(11) Uani 1.000000 .
H99a H -0.508(3) 0.6422(10) 0.6113(12) 0.0743(16) Uiso 1.000000 GR
H99b H -0.3335(11) 0.704(2) 0.6357(6) 0.0743(16) Uiso 1.000000 GR
H99c H -0.468(4) 0.7410(15) 0.5888(7) 0.0743(16) Uiso 1.000000 GR
C8 C 1.1336(4) 0.8311(2) 0.8082(2) 0.0313(7) Uani 1.000000 .
C24 C 0.3527(4) 0.5506(3) 0.8044(3) 0.0377(8) Uani 1.000000 .
H24a H 0.3736(4) 0.6091(3) 0.8519(3) 0.0453(10) Uiso 1.000000 R
H24b H 0.3489(4) 0.5686(3) 0.7487(3) 0.0453(10) Uiso 1.000000 R
C11 C 1.1770(4) 0.9169(3) 0.8904(3) 0.0337(7) Uani 1.000000 .
H11a H 1.2633(4) 0.9131(3) 0.9351(3) 0.0405(9) Uiso 1.000000 R
H11b H 1.0883(4) 0.9205(3) 0.9168(3) 0.0405(9) Uiso 1.000000 R
C48 C 0.7064(5) 0.2184(3) 0.3118(3) 0.0433(9) Uani 1.000000 .
H48a H 0.784(2) 0.2749(15) 0.3140(9) 0.0650(14) Uiso 1.000000 GR
H48b H 0.6511(8) 0.233(2) 0.3576(3) 0.0650(14) Uiso 1.000000 GR
H48c H 0.757(3) 0.1694(10) 0.3214(10) 0.0650(14) Uiso 1.000000 GR
C21 C 0.0502(4) 0.3863(3) 0.8940(3) 0.0409(9) Uani 1.000000 .
C63 C -0.1631(5) 0.8375(3) 0.0365(3) 0.0405(9) Uani 1.000000 .
H63a H -0.0588(15) 0.835(2) 0.0327(16) 0.0608(13) Uiso 1.000000 GR
H63b H -0.235(2) 0.8037(15) -0.0202(5) 0.0608(13) Uiso 1.000000 GR
H63c H -0.167(4) 0.9032(7) 0.0515(12) 0.0608(13) Uiso 1.000000 GR
C46 C 0.1001(5) 0.0858(3) 0.1719(4) 0.0543(12) Uani 1.000000 .
H46a H -0.0087(5) 0.0852(5) 0.160(2) 0.0814(18) Uiso 1.000000 GR
H46b H 0.128(3) 0.0616(10) 0.1167(13) 0.0814(18) Uiso 1.000000 GR
H46c H 0.119(3) 0.0461(7) 0.2111(11) 0.0814(18) Uiso 1.000000 GR
C10 C 1.0975(4) 0.9765(3) 0.7712(3) 0.0461(10) Uani 1.000000 .
H10a H 0.9990(4) 0.9831(3) 0.7852(3) 0.0553(12) Uiso 1.000000 R
H10b H 1.1231(4) 1.0156(3) 0.7315(3) 0.0553(12) Uiso 1.000000 R
C37 C 0.4474(5) 0.1099(3) 0.2195(3) 0.0407(9) Uani 1.000000 .
H37a H 0.4609(5) 0.0752(3) 0.2645(3) 0.0488(10) Uiso 1.000000 R
H37b H 0.3985(5) 0.0664(3) 0.1605(3) 0.0488(10) Uiso 1.000000 R
C93 C -0.0497(4) 0.4750(3) 0.5364(3) 0.0376(8) Uani 1.000000 .
C29 C 0.5056(5) 0.3440(3) 0.9700(3) 0.0440(9) Uani 1.000000 .
H29a H 0.6163(9) 0.352(2) 0.9773(16) 0.0660(14) Uiso 1.000000 GR
H29b H 0.486(4) 0.3783(17) 1.0242(6) 0.0660(14) Uiso 1.000000 GR
H29c H 0.454(3) 0.2772(7) 0.9569(11) 0.0660(14) Uiso 1.000000 GR
C9 C 1.0895(4) 0.8743(3) 0.7302(3) 0.0435(9) Uani 1.000000 .
H9a H 1.1622(4) 0.8698(3) 0.6918(3) 0.0522(11) Uiso 1.000000 R
H9b H 0.9846(4) 0.8405(3) 0.6946(3) 0.0522(11) Uiso 1.000000 R
C82 C 0.8346(4) -0.0111(3) 0.5575(3) 0.0415(9) Uani 1.000000 .
H82a H 0.7736(9) -0.019(2) 0.6007(9) 0.0622(13) Uiso 1.000000 GR
H82b H 0.878(3) -0.0651(14) 0.5434(5) 0.0622(13) Uiso 1.000000 GR
H82c H 0.918(2) 0.0463(10) 0.5818(12) 0.0622(13) Uiso 1.000000 GR
C44 C 0.1472(5) 0.2344(3) 0.2964(3) 0.0430(9) Uani 1.000000 .
H44a H 0.1815(5) 0.2112(3) 0.3475(3) 0.0516(11) Uiso 1.000000 R
H44b H 0.0343(5) 0.2237(3) 0.2841(3) 0.0516(11) Uiso 1.000000 R
C92 C -0.2040(5) 0.4381(3) 0.5578(3) 0.0447(10) Uani 1.000000 .
H92a H -0.2630(5) 0.3820(3) 0.5095(3) 0.0537(11) Uiso 1.000000 R
H92b H -0.1823(5) 0.4170(3) 0.6116(3) 0.0537(11) Uiso 1.000000 R
C20 C 0.1596(5) 0.3321(3) 0.9315(4) 0.0466(10) Uani 1.000000 .
H20a H 0.1149(5) 0.2635(3) 0.9157(4) 0.0559(12) Uiso 1.000000 R
H20b H 0.2055(5) 0.3575(3) 0.9953(4) 0.0559(12) Uiso 1.000000 R
C98 C -0.5668(5) 0.6032(4) 0.4382(3) 0.0509(11) Uani 1.000000 .
H98a H -0.5529(9) 0.574(3) 0.3804(6) 0.0763(16) Uiso 1.000000 GR
H98b H -0.6372(15) 0.557(2) 0.4565(14) 0.0763(16) Uiso 1.000000 GR
H98c H -0.610(2) 0.6567(5) 0.4348(19) 0.0763(16) Uiso 1.000000 GR
C91 C -0.3085(5) 0.5049(3) 0.5716(3) 0.0448(10) Uani 1.000000 .
H91a H -0.2704(5) 0.5476(3) 0.6317(3) 0.0537(11) Uiso 1.000000 R
H91b H -0.4134(5) 0.4675(3) 0.5669(3) 0.0537(11) Uiso 1.000000 R
C81 C 0.8247(5) 0.0050(3) 0.4070(3) 0.0472(10) Uani 1.000000 .
H81a H 0.873(4) -0.0471(15) 0.3964(19) 0.0707(15) Uiso 1.000000 GR
H81b H 0.7560(9) 0.004(3) 0.3522(8) 0.0707(15) Uiso 1.000000 GR
H81c H 0.904(3) 0.0645(13) 0.4280(11) 0.0707(15) Uiso 1.000000 GR
C30 C -0.0234(6) 0.4397(4) 0.9605(4) 0.0542(12) Uani 1.000000 .
H30a H -0.097(4) 0.3948(4) 0.978(2) 0.0812(17) Uiso 1.000000 GR
H30b H 0.0566(8) 0.479(2) 1.0123(13) 0.0812(17) Uiso 1.000000 GR
H30c H -0.077(4) 0.480(2) 0.9336(10) 0.0812(17) Uiso 1.000000 GR
C94 C 0.0497(5) 0.5678(3) 0.6071(4) 0.0619(14) Uani 1.000000 .
H94a H -0.0112(5) 0.5904(3) 0.6482(4) 0.0743(17) Uiso 1.000000 R
H94b H 0.1413(5) 0.5559(3) 0.6411(4) 0.0743(17) Uiso 1.000000 R
C95 C 0.0962(6) 0.6379(4) 0.5610(4) 0.0574(12) Uani 1.000000 .
H95a H 0.1910(6) 0.6320(4) 0.5416(4) 0.0689(14) Uiso 1.000000 R
H95b H 0.1133(6) 0.7022(4) 0.5986(4) 0.0689(14) Uiso 1.000000 R
C96 C -0.0668(5) 0.5009(4) 0.4500(3) 0.0532(12) Uani 1.000000 .
H96a H -0.1712(5) 0.4720(4) 0.4118(3) 0.0639(14) Uiso 1.000000 R
H96b H 0.0099(5) 0.4831(4) 0.4180(3) 0.0639(14) Uiso 1.000000 R
C47 C 0.6781(5) 0.1590(4) 0.1508(3) 0.0497(11) Uani 1.000000 .
H47a H 0.6050(9) 0.138(3) 0.0934(4) 0.0746(16) Uiso 1.000000 GR
H47b H 0.758(3) 0.2143(8) 0.1527(17) 0.0746(16) Uiso 1.000000 GR
H47c H 0.726(4) 0.109(2) 0.1602(15) 0.0746(16) Uiso 1.000000 GR
C12 C 1.2262(6) 1.0934(3) 0.9194(5) 0.0645(16) Uani 1.000000 .
H12a H 1.1246(17) 1.0886(14) 0.932(3) 0.097(2) Uiso 1.000000 GR
H12b H 1.303(4) 1.1032(19) 0.9739(12) 0.097(2) Uiso 1.000000 GR
H12c H 1.252(6) 1.1464(6) 0.8945(14) 0.097(2) Uiso 1.000000 GR
C31 C -0.0710(5) 0.3267(4) 0.8117(4) 0.0580(13) Uani 1.000000 .
H31a H -0.0211(7) 0.296(2) 0.7689(12) 0.0870(19) Uiso 1.000000 GR
H31b H -0.143(3) 0.2790(19) 0.8270(6) 0.0870(19) Uiso 1.000000 GR
H31c H -0.126(3) 0.3668(6) 0.7863(16) 0.0870(19) Uiso 1.000000 GR
C88 C -0.2803(5) 0.6937(3) 0.4745(3) 0.0469(10) Uani 1.000000 .
H88a H -0.2525(5) 0.7620(3) 0.5026(3) 0.0563(12) Uiso 1.000000 R
H88b H -0.2951(5) 0.6803(3) 0.4101(3) 0.0563(12) Uiso 1.000000 R
C97 C -0.0055(7) 0.6552(5) 0.4086(4) 0.0665(15) Uani 1.000000 .
H97a H -0.1018(14) 0.638(3) 0.3637(15) 0.100(2) Uiso 1.000000 GR
H97b H 0.033(5) 0.7236(6) 0.4292(7) 0.100(2) Uiso 1.000000 GR
H97c H 0.071(4) 0.629(3) 0.383(2) 0.100(2) Uiso 1.000000 GR


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
O16 C15 1.214(4) . ?
O17 C15 1.315(4) . ?
O33 C32 1.208(5) . ?
O50 C49 1.205(5) . ?
O68 C66 1.325(5) . ?
O34 C32 1.319(5) . ?
O84 C83 1.221(4) . ?
O67 C66 1.207(5) . ?
O102 C100 1.315(5) . ?
O85 C83 1.308(5) . ?
O51 C49 1.333(5) . ?
O101 C100 1.226(5) . ?
C15 C8 1.513(5) . ?
C4 C5 1.563(5) . ?
C4 C3 1.562(5) . ?
C4 C14 1.512(5) . ?
C4 C13 1.515(5) . ?
C76 C83 1.519(4) . ?
C76 C79 1.557(5) . ?
C76 C77 1.556(5) . ?
C76 C75 1.559(5) . ?
C66 C59 1.521(5) . ?
C32 C25 1.530(5) . ?
C28 C25 1.562(5) . ?
C28 C18 1.531(5) . ?
C5 C6 1.509(5) . ?
C5 C2 1.540(4) . ?
C79 C69 1.533(4) . ?
C56 C55 1.554(4) . ?
C56 C57 1.516(5) . ?
C56 C53 1.543(5) . ?
C42 C41 1.548(5) . ?
C42 C43 1.576(5) . ?
C42 C45 1.560(5) . ?
C42 C49 1.524(5) . ?
C40 C41 1.533(5) . ?
C40 C39 1.509(5) . ?
C60 C59 1.567(5) . ?
C60 C61 1.530(5) . ?
C55 C54 1.565(5) . ?
C55 C64 1.521(5) . ?
C55 C65 1.521(5) . ?
C58 C57 1.535(5) . ?
C58 C59 1.548(5) . ?
C25 C26 1.552(5) . ?
C25 C24 1.537(5) . ?
C22 C23 1.505(6) . ?
C22 C19 1.542(5) . ?
C22 C21 1.555(5) . ?
C62 C52 1.536(5) . ?
C62 C59 1.564(5) . ?
C100 C93 1.511(5) . ?
C73 C74 1.512(5) . ?
C73 C70 1.540(5) . ?
C73 C72 1.560(4) . ?
C52 C61 1.539(5) . ?
C52 C53 1.552(4) . ?
C52 C63 1.523(5) . ?
C69 C70 1.548(4) . ?
C69 C78 1.537(5) . ?
C69 C80 1.521(5) . ?
C74 C75 1.540(5) . ?
C39 C36 1.538(5) . ?
C39 C38 1.558(5) . ?
C70 C71 1.551(5) . ?
C18 C19 1.560(5) . ?
C18 C27 1.536(5) . ?
C18 C29 1.525(6) . ?
C78 C77 1.533(5) . ?
C43 C44 1.525(6) . ?
C6 C7 1.537(5) . ?
C2 C3 1.555(5) . ?
C2 C1 1.543(5) . ?
C86 C87 1.550(5) . ?
C86 C95 1.454(7) . ?
C86 C96 1.650(7) . ?
C86 C97 1.541(6) . ?
C36 C35 1.552(5) . ?
C36 C37 1.563(5) . ?
C26 C27 1.530(6) . ?
C23 C24 1.537(5) . ?
C72 C71 1.560(5) . ?
C72 C82 1.509(5) . ?
C72 C81 1.509(5) . ?
C87 C90 1.522(5) . ?
C87 C88 1.543(5) . ?
C45 C35 1.536(5) . ?
C19 C20 1.549(5) . ?
C54 C53 1.557(5) . ?
C1 C11 1.564(5) . ?
C1 C10 1.517(6) . ?
C1 C12 1.521(6) . ?
C7 C8 1.553(5) . ?
C38 C48 1.518(6) . ?
C38 C37 1.549(6) . ?
C38 C47 1.525(5) . ?
C90 C89 1.572(5) . ?
C90 C91 1.516(5) . ?
C35 C46 1.520(6) . ?
C35 C44 1.543(6) . ?
C89 C99 1.510(5) . ?
C89 C98 1.510(6) . ?
C89 C88 1.556(6) . ?
C8 C11 1.557(5) . ?
C8 C9 1.569(5) . ?
C21 C20 1.546(5) . ?
C21 C30 1.535(6) . ?
C21 C31 1.524(7) . ?
C10 C9 1.522(7) . ?
C93 C92 1.538(6) . ?
C93 C94 1.574(6) . ?
C93 C96 1.518(6) . ?
C92 C91 1.541(5) . ?
C94 C95 1.463(8) . ?

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
O17 C15 O16 122.0(3) . . ?
C8 C15 O16 124.1(3) . . ?
C8 C15 O17 113.9(3) . . ?
C3 C4 C5 86.6(2) . . ?
C14 C4 C5 113.4(3) . . ?
C14 C4 C3 113.1(3) . . ?
C13 C4 C5 116.9(3) . . ?
C13 C4 C3 114.9(3) . . ?
C13 C4 C14 110.3(3) . . ?
C79 C76 C83 106.0(3) . . ?
C77 C76 C83 112.7(3) . . ?
C77 C76 C79 103.5(3) . . ?
C75 C76 C83 107.2(3) . . ?
C75 C76 C79 113.4(3) . . ?
C75 C76 C77 113.8(3) . . ?
O85 C83 O84 122.5(3) . . ?
C76 C83 O84 122.3(3) . . ?
C76 C83 O85 115.1(3) . . ?
O67 C66 O68 122.0(3) . . ?
C59 C66 O68 113.9(3) . . ?
C59 C66 O67 124.1(3) . . ?
O34 C32 O33 122.8(3) . . ?
C25 C32 O33 123.7(3) . . ?
C25 C32 O34 113.5(3) . . ?
C18 C28 C25 105.7(3) . . ?
C6 C5 C4 124.9(3) . . ?
C2 C5 C4 88.8(2) . . ?
C2 C5 C6 116.8(3) . . ?
C69 C79 C76 105.3(3) . . ?
C57 C56 C55 125.6(3) . . ?
C53 C56 C55 88.8(2) . . ?
C53 C56 C57 117.2(3) . . ?
C43 C42 C41 113.6(3) . . ?
C45 C42 C41 113.2(3) . . ?
C45 C42 C43 103.1(3) . . ?
C49 C42 C41 107.3(3) . . ?
C49 C42 C43 108.2(3) . . ?
C49 C42 C45 111.5(3) . . ?
C39 C40 C41 112.3(3) . . ?
C61 C60 C59 106.9(3) . . ?
C54 C55 C56 86.1(2) . . ?
C64 C55 C56 115.2(3) . . ?
C64 C55 C54 117.3(3) . . ?
C65 C55 C56 114.2(3) . . ?
C65 C55 C54 112.5(3) . . ?
C65 C55 C64 109.9(3) . . ?
C59 C58 C57 117.6(3) . . ?
C28 C25 C32 107.2(3) . . ?
C26 C25 C32 112.1(3) . . ?
C26 C25 C28 103.3(3) . . ?
C24 C25 C32 107.1(3) . . ?
C24 C25 C28 113.0(3) . . ?
C24 C25 C26 114.0(3) . . ?
C19 C22 C23 118.0(3) . . ?
C21 C22 C23 126.1(3) . . ?
C21 C22 C19 88.2(3) . . ?
C59 C62 C52 105.8(3) . . ?
C40 C41 C42 118.1(3) . . ?
C58 C57 C56 110.9(3) . . ?
O101 C100 O102 121.7(3) . . ?
C93 C100 O102 114.7(3) . . ?
C93 C100 O101 123.6(3) . . ?
C70 C73 C74 116.7(3) . . ?
C72 C73 C74 125.0(3) . . ?
C72 C73 C70 88.3(3) . . ?
C61 C52 C62 99.9(3) . . ?
C53 C52 C62 110.6(3) . . ?
C53 C52 C61 109.0(3) . . ?
C63 C52 C62 112.6(3) . . ?
C63 C52 C61 112.3(3) . . ?
C63 C52 C53 111.7(3) . . ?
C70 C69 C79 111.0(3) . . ?
C78 C69 C79 99.4(3) . . ?
C78 C69 C70 109.3(3) . . ?
C80 C69 C79 112.2(3) . . ?
C80 C69 C70 112.0(3) . . ?
C80 C69 C78 112.3(3) . . ?
C75 C74 C73 111.9(3) . . ?
C36 C39 C40 116.2(3) . . ?
C38 C39 C40 124.9(3) . . ?
C38 C39 C36 88.6(3) . . ?
C69 C70 C73 120.1(3) . . ?
C71 C70 C73 87.6(3) . . ?
C71 C70 C69 126.3(3) . . ?
C60 C59 C66 112.0(3) . . ?
C58 C59 C66 107.0(3) . . ?
C58 C59 C60 113.1(3) . . ?
C62 C59 C66 107.6(3) . . ?
C62 C59 C60 102.6(3) . . ?
C62 C59 C58 114.4(3) . . ?
C19 C18 C28 110.3(3) . . ?
C27 C18 C28 99.7(3) . . ?
C27 C18 C19 109.1(3) . . ?
C29 C18 C28 112.0(3) . . ?
C29 C18 C19 112.2(3) . . ?
C29 C18 C27 112.9(3) . . ?
C77 C78 C69 104.1(3) . . ?
C44 C43 C42 106.0(3) . . ?
C7 C6 C5 112.9(3) . . ?
C3 C2 C5 87.6(2) . . ?
C1 C2 C5 119.7(3) . . ?
C1 C2 C3 126.6(3) . . ?
C95 C86 C87 110.2(4) . . ?
C96 C86 C87 110.2(3) . . ?
C96 C86 C95 101.9(3) . . ?
C97 C86 C87 111.1(3) . . ?
C97 C86 C95 116.9(4) . . ?
C97 C86 C96 106.0(4) . . ?
C78 C77 C76 105.9(3) . . ?
C35 C36 C39 120.4(3) . . ?
C37 C36 C39 87.1(3) . . ?
C37 C36 C35 125.6(3) . . ?
C27 C26 C25 106.4(3) . . ?
C52 C61 C60 104.3(3) . . ?
C2 C3 C4 88.3(3) . . ?
C24 C23 C22 111.9(3) . . ?
C71 C72 C73 86.6(3) . . ?
C82 C72 C73 114.1(3) . . ?
C82 C72 C71 113.6(3) . . ?
C81 C72 C73 115.9(3) . . ?
C81 C72 C71 114.7(3) . . ?
C81 C72 C82 110.3(3) . . ?
C90 C87 C86 118.9(3) . . ?
C88 C87 C86 126.1(3) . . ?
C88 C87 C90 87.9(3) . . ?
C35 C45 C42 105.5(3) . . ?
O51 C49 O50 122.4(3) . . ?
C42 C49 O50 124.1(3) . . ?
C42 C49 O51 113.4(3) . . ?
C18 C19 C22 119.8(3) . . ?
C20 C19 C22 86.9(3) . . ?
C20 C19 C18 126.6(4) . . ?
C53 C54 C55 87.8(3) . . ?
C11 C1 C2 111.0(3) . . ?
C10 C1 C2 109.0(3) . . ?
C10 C1 C11 100.0(3) . . ?
C12 C1 C2 112.2(3) . . ?
C12 C1 C11 110.7(4) . . ?
C12 C1 C10 113.4(4) . . ?
C52 C53 C56 120.2(3) . . ?
C54 C53 C56 86.8(3) . . ?
C54 C53 C52 125.8(3) . . ?
C26 C27 C18 104.5(3) . . ?
C72 C71 C70 87.9(3) . . ?
C8 C7 C6 118.1(3) . . ?
C48 C38 C39 113.7(3) . . ?
C37 C38 C39 86.8(3) . . ?
C37 C38 C48 113.3(3) . . ?
C47 C38 C39 115.2(3) . . ?
C47 C38 C48 110.0(3) . . ?
C47 C38 C37 116.2(4) . . ?
C89 C90 C87 88.4(3) . . ?
C91 C90 C87 116.7(3) . . ?
C91 C90 C89 124.8(3) . . ?
C45 C35 C36 110.4(3) . . ?
C46 C35 C36 112.9(3) . . ?
C46 C35 C45 112.2(4) . . ?
C44 C35 C36 107.8(3) . . ?
C44 C35 C45 99.5(3) . . ?
C44 C35 C46 113.3(3) . . ?
C99 C89 C90 114.4(3) . . ?
C98 C89 C90 116.1(3) . . ?
C98 C89 C99 110.1(3) . . ?
C88 C89 C90 85.7(3) . . ?
C88 C89 C99 113.5(4) . . ?
C88 C89 C98 115.3(4) . . ?
C74 C75 C76 117.5(3) . . ?
C7 C8 C15 108.7(3) . . ?
C11 C8 C15 109.2(3) . . ?
C11 C8 C7 112.4(3) . . ?
C9 C8 C15 109.7(3) . . ?
C9 C8 C7 113.5(3) . . ?
C9 C8 C11 103.2(3) . . ?
C23 C24 C25 117.9(3) . . ?
C8 C11 C1 104.2(3) . . ?
C20 C21 C22 86.5(3) . . ?
C30 C21 C22 115.4(4) . . ?
C30 C21 C20 115.3(4) . . ?
C31 C21 C22 113.6(4) . . ?
C31 C21 C20 113.3(4) . . ?
C31 C21 C30 110.8(4) . . ?
C9 C10 C1 103.4(3) . . ?
C38 C37 C36 88.1(3) . . ?
C92 C93 C100 109.1(3) . . ?
C94 C93 C100 107.0(3) . . ?
C94 C93 C92 111.7(4) . . ?
C96 C93 C100 110.9(3) . . ?
C96 C93 C92 113.4(3) . . ?
C96 C93 C94 104.6(4) . . ?
C10 C9 C8 106.5(3) . . ?
C35 C44 C43 104.0(3) . . ?
C91 C92 C93 118.3(3) . . ?
C21 C20 C19 88.2(3) . . ?
C92 C91 C90 113.4(3) . . ?
C95 C94 C93 107.9(5) . . ?
C94 C95 C86 103.1(4) . . ?
C93 C96 C86 100.0(4) . . ?
C89 C88 C87 88.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.729
_oxdiff_exptl_absorpt_empirical_full_min 0.459
