# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_hettegpy_auto
_database_code_depnum_ccdc_archive 'CCDC 2104824'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Research Institute for Electronic Science, Hokkaido University
Japan
;
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-06-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H54 O10'
_chemical_formula_sum            'C58 H54 O10'
_chemical_formula_weight         911.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H60O10
_chemical_oxdiff_usercomment     HeteroTEGPY_SagaraSample
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3727(4)
_cell_length_b                   14.5043(5)
_cell_length_c                   14.6034(5)
_cell_angle_alpha                69.637(3)
_cell_angle_beta                 89.791(3)
_cell_angle_gamma                70.552(3)
_cell_volume                     2297.99(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13447
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      31.1820
_cell_measurement_theta_min      1.8330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.408
_exptl_crystal_size_min          0.239
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34248
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.043
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  22.00   0.50    1.22    --    5.13 -63.00  69.00  176
  2  ω    -14.00  16.00   0.50    1.22    --    5.13 -99.00 150.00   60
  3  ω    -11.00  32.00   0.50    1.22    --    5.13 -99.00  30.00   86
  4  ω     -8.00  17.00   0.50    1.22    --    5.13 -99.00-150.00   50
  5  ω     -7.00  27.00   0.50    1.22    --    5.13  37.00-150.00   68
  6  ω      6.00  73.00   0.50    1.22    --    5.13  63.00-153.00  134
  7  ω    -18.00  11.00   0.50    1.22    --   -4.89 -99.00  60.00   58
  8  ω    -18.00  15.00   0.50    1.22    --   -4.89 -99.00 120.00   66
  9  ω    -18.00  25.00   0.50    1.22    --   -4.89 -99.00 -90.00   86
 10  ω    -17.00  28.00   0.50    1.22    --   -4.89 -99.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0350417000
_diffrn_orient_matrix_UB_12      -0.0261794000
_diffrn_orient_matrix_UB_13      0.0284277000
_diffrn_orient_matrix_UB_21      0.0123835000
_diffrn_orient_matrix_UB_22      -0.0348633000
_diffrn_orient_matrix_UB_23      -0.0258866000
_diffrn_orient_matrix_UB_31      0.0487390000
_diffrn_orient_matrix_UB_32      -0.0347767000
_diffrn_orient_matrix_UB_33      0.0353531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8116
_reflns_number_total             11594
_reflns_odcompleteness_completeness 99.91
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.060
_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)+(0.1412P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2100
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C41(H41A,H41B), C37(H37A,H37B), C43(H43A,H43B), C40(H40A,
 H40B), C67(H67A,H67B), C35(H35A,H35B), C58(H58A,H58B), C64(H64A,H64B),
 C66(H66A,H66B), C60(H60A,H60B), C34(H34A,H34B), C38(H38A,H38B), C63(H63A,H63B),
  C57(H57A,H57B), C61(H61A,H61B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C22(H22), C28(H28), C52(H52), C9(H9), C20(H20), C53(H53),
 C5(H5), C54(H54), C4(H4), C15(H15), C29(H29), C13(H13), C31(H31), C32(H32),
 C8(H8), C49(H49), C21(H21), C47(H47), C23(H23), C48(H48)
;
_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
O45 O 0.52531(10) 0.67699(9) 0.05886(8) 0.0399(3) Uani 1 1 d . . . . .
O36 O 0.13664(10) 1.06500(9) -0.53202(8) 0.0401(3) Uani 1 1 d . . . . .
O56 O 0.79786(10) 0.54945(9) 0.44822(8) 0.0417(3) Uani 1 1 d . . . . .
O68 O 0.78120(10) 0.45976(10) 1.03960(8) 0.0432(3) Uani 1 1 d . . . . .
O42 O 0.38792(10) 0.79867(10) -0.18953(8) 0.0430(3) Uani 1 1 d . . . . .
O39 O 0.22464(10) 0.84332(10) -0.41274(8) 0.0426(3) Uani 1 1 d . . . . .
O33 O -0.02305(10) 1.22220(9) -0.45842(8) 0.0448(3) Uani 1 1 d . . . . .
O65 O 1.00426(10) 0.28779(10) 1.14149(9) 0.0474(3) Uani 1 1 d . . . . .
O62 O 0.96761(10) 0.31976(10) 0.93219(9) 0.0488(3) Uani 1 1 d . . . . .
O59 O 0.91409(12) 0.41865(11) 0.70322(9) 0.0515(3) Uani 1 1 d . . . . .
C11 C 0.38386(12) 0.82131(12) 0.25972(10) 0.0315(3) Uani 1 1 d . . . . .
C10 C 0.38225(13) 0.71726(12) 0.30386(11) 0.0335(3) Uani 1 1 d . . . . .
C12 C 0.44245(12) 0.86005(12) 0.31257(10) 0.0320(3) Uani 1 1 d . . . . .
C6 C 0.32663(12) 0.88563(12) 0.16294(11) 0.0339(3) Uani 1 1 d . . . . .
C7 C 0.26958(13) 0.84553(13) 0.11155(11) 0.0359(3) Uani 1 1 d . . . . .
C1 C 0.50065(12) 0.79532(12) 0.40927(11) 0.0333(3) Uani 1 1 d . . . . .
C50 C 0.63153(12) 0.60826(12) 0.21591(11) 0.0339(3) Uani 1 1 d . . . . .
C55 C 0.69635(12) 0.61945(12) 0.28842(11) 0.0344(3) Uani 1 1 d . . . . .
C14 C 0.55639(13) 0.83673(14) 0.46060(11) 0.0374(4) Uani 1 1 d . . . . .
C3 C 0.44267(13) 0.96431(13) 0.26911(11) 0.0365(4) Uani 1 1 d . . . . .
C17 C 0.49765(13) 0.69081(13) 0.45124(11) 0.0373(4) Uani 1 1 d . . . . .
H17 H 0.535897 0.646560 0.515692 0.045 Uiso 1 1 calc R U . . .
C16 C 0.44175(13) 0.65438(13) 0.40108(11) 0.0371(4) Uani 1 1 d . . . . .
H16 H 0.441787 0.584801 0.431101 0.045 Uiso 1 1 calc R U . . .
C51 C 0.58965(13) 0.69368(13) 0.12375(11) 0.0344(3) Uani 1 1 d . . . . .
C46 C 0.73756(13) 0.53339(13) 0.38096(11) 0.0365(3) Uani 1 1 d . . . . .
C27 C 0.12325(13) 1.02954(12) -0.17061(11) 0.0345(3) Uani 1 1 d . . . . .
C19 C 0.67943(13) 0.66278(13) 0.74842(11) 0.0356(3) Uani 1 1 d . . . . .
C24 C 0.74915(13) 0.53080(13) 0.94559(11) 0.0365(4) Uani 1 1 d . . . . .
C18 C 0.64334(13) 0.72687(14) 0.64641(12) 0.0387(4) Uani 1 1 d . . . . .
C22 C 0.78416(13) 0.61703(14) 0.90677(12) 0.0377(4) Uani 1 1 d . . . . .
H22 H 0.831435 0.631310 0.947240 0.045 Uiso 1 1 calc R U . . .
C44 C 0.48802(14) 0.75628(13) -0.03726(11) 0.0384(4) Uani 1 1 d . . . . .
H44A H 0.555351 0.760003 -0.073243 0.046 Uiso 1 1 calc R U . . .
H44B H 0.447474 0.825688 -0.032672 0.046 Uiso 1 1 calc R U . . .
C28 C 0.19461(13) 1.04557(13) -0.24388(12) 0.0379(4) Uani 1 1 d . . . . .
H28 H 0.275927 1.011967 -0.226927 0.046 Uiso 1 1 calc R U . . .
C30 C 0.03159(14) 1.15844(12) -0.36569(11) 0.0360(3) Uani 1 1 d . . . . .
C52 C 0.61368(14) 0.78397(13) 0.10544(12) 0.0390(4) Uani 1 1 d . . . . .
H52 H 0.587299 0.839713 0.043134 0.047 Uiso 1 1 calc R U . . .
C9 C 0.32275(14) 0.68132(13) 0.25073(12) 0.0392(4) Uani 1 1 d . . . . .
H9 H 0.320398 0.612493 0.280082 0.047 Uiso 1 1 calc R U . . .
C20 C 0.74931(13) 0.68218(13) 0.80813(11) 0.0378(4) Uani 1 1 d . . . . .
H20 H 0.773699 0.740674 0.781377 0.045 Uiso 1 1 calc R U . . .
C53 C 0.67683(15) 0.79384(14) 0.17830(12) 0.0413(4) Uani 1 1 d . . . . .
H53 H 0.691726 0.857134 0.164935 0.050 Uiso 1 1 calc R U . . .
C5 C 0.32857(14) 0.99022(13) 0.12109(12) 0.0403(4) Uani 1 1 d . . . . .
H5 H 0.290673 1.034185 0.056464 0.048 Uiso 1 1 calc R U . . .
C41 C 0.29942(15) 0.79383(14) -0.24709(12) 0.0391(4) Uani 1 1 d . . . . .
H41A H 0.222587 0.829710 -0.231308 0.047 Uiso 1 1 calc R U . . .
H41B H 0.308404 0.719729 -0.233715 0.047 Uiso 1 1 calc R U . . .
C37 C 0.13420(15) 0.98681(14) -0.56910(12) 0.0403(4) Uani 1 1 d . . . . .
H37A H 0.140424 1.010939 -0.640539 0.048 Uiso 1 1 calc R U . . .
H37B H 0.060206 0.974537 -0.559334 0.048 Uiso 1 1 calc R U . . .
C54 C 0.71788(14) 0.71469(13) 0.26852(12) 0.0388(4) Uani 1 1 d . . . . .
H54 H 0.760191 0.723204 0.317243 0.047 Uiso 1 1 calc R U . . .
C4 C 0.38322(16) 1.02737(14) 0.17179(12) 0.0434(4) Uani 1 1 d . . . . .
H4 H 0.382254 1.097295 0.142135 0.052 Uiso 1 1 calc R U . . .
C26 C 0.17124(14) 0.96381(13) -0.07040(12) 0.0379(4) Uani 1 1 d . . . . .
C15 C 0.50023(15) 1.00176(14) 0.32177(12) 0.0436(4) Uani 1 1 d . . . . .
H15 H 0.500854 1.071203 0.292634 0.052 Uiso 1 1 calc R U . . .
C43 C 0.40817(15) 0.72817(13) -0.09030(11) 0.0401(4) Uani 1 1 d . . . . .
H43A H 0.444049 0.654588 -0.086206 0.048 Uiso 1 1 calc R U . . .
H43B H 0.334758 0.735986 -0.061238 0.048 Uiso 1 1 calc R U . . .
C29 C 0.15053(14) 1.10884(13) -0.34031(12) 0.0390(4) Uani 1 1 d . . . . .
H29 H 0.200958 1.118539 -0.389111 0.047 Uiso 1 1 calc R U . . .
C25 C 0.21423(14) 0.90866(14) 0.01276(12) 0.0384(4) Uani 1 1 d . . . . .
C13 C 0.55646(14) 0.93909(15) 0.41591(12) 0.0422(4) Uani 1 1 d . . . . .
H13 H 0.595480 0.965870 0.450511 0.051 Uiso 1 1 calc R U . . .
C31 C -0.04062(14) 1.14383(14) -0.29330(12) 0.0414(4) Uani 1 1 d . . . . .
H31 H -0.121848 1.178335 -0.310272 0.050 Uiso 1 1 calc R U . . .
C32 C 0.00409(14) 1.07987(14) -0.19709(12) 0.0410(4) Uani 1 1 d . . . . .
H32 H -0.046517 1.069970 -0.148468 0.049 Uiso 1 1 calc R U . . .
C8 C 0.26770(14) 0.74324(14) 0.15717(12) 0.0403(4) Uani 1 1 d . . . . .
H8 H 0.227916 0.716784 0.122833 0.048 Uiso 1 1 calc R U . . .
C2 C 0.60789(13) 0.77602(14) 0.56063(11) 0.0384(4) Uani 1 1 d . . . . .
C49 C 0.60868(15) 0.51364(13) 0.23528(12) 0.0411(4) Uani 1 1 d . . . . .
H49 H 0.565305 0.506157 0.186511 0.049 Uiso 1 1 calc R U . . .
C40 C 0.31050(14) 0.84775(14) -0.35313(11) 0.0399(4) Uani 1 1 d . . . . .
H40A H 0.300927 0.921912 -0.366178 0.048 Uiso 1 1 calc R U . . .
H40B H 0.388003 0.812388 -0.368155 0.048 Uiso 1 1 calc R U . . .
C67 C 0.86731(15) 0.46539(14) 1.10034(12) 0.0422(4) Uani 1 1 d . . . . .
H67A H 0.831025 0.516995 1.131477 0.051 Uiso 1 1 calc R U . . .
H67B H 0.924647 0.488391 1.059952 0.051 Uiso 1 1 calc R U . . .
C21 C 0.64320(15) 0.57675(14) 0.78985(13) 0.0423(4) Uani 1 1 d . . . . .
H21 H 0.594347 0.563192 0.750072 0.051 Uiso 1 1 calc R U . . .
C35 C 0.05696(15) 1.16563(13) -0.59099(12) 0.0433(4) Uani 1 1 d . . . . .
H35A H -0.018776 1.160149 -0.603736 0.052 Uiso 1 1 calc R U . . .
H35B H 0.085172 1.191596 -0.655101 0.052 Uiso 1 1 calc R U . . .
C47 C 0.71571(15) 0.44246(13) 0.39751(12) 0.0424(4) Uani 1 1 d . . . . .
H47 H 0.745254 0.385072 0.458442 0.051 Uiso 1 1 calc R U . . .
C23 C 0.67712(14) 0.51201(14) 0.88670(13) 0.0429(4) Uani 1 1 d . . . . .
H23 H 0.651500 0.454305 0.913685 0.052 Uiso 1 1 calc R U . . .
C58 C 0.88696(16) 0.50273(14) 0.61017(12) 0.0448(4) Uani 1 1 d . . . . .
H58A H 0.958104 0.512432 0.584330 0.054 Uiso 1 1 calc R U . . .
H58B H 0.835974 0.569245 0.615385 0.054 Uiso 1 1 calc R U . . .
C64 C 0.95855(16) 0.23005(15) 1.10158(13) 0.0468(4) Uani 1 1 d . . . . .
H64A H 0.873977 0.266156 1.083339 0.056 Uiso 1 1 calc R U . . .
H64B H 0.973122 0.158978 1.151437 0.056 Uiso 1 1 calc R U . . .
C66 C 0.92603(15) 0.35808(14) 1.17836(12) 0.0437(4) Uani 1 1 d . . . . .
H66A H 0.968100 0.364969 1.231726 0.052 Uiso 1 1 calc R U . . .
H66B H 0.866609 0.328666 1.207023 0.052 Uiso 1 1 calc R U . . .
C60 C 0.98629(16) 0.42837(15) 0.77055(13) 0.0467(4) Uani 1 1 d . . . . .
H60A H 0.941203 0.483559 0.795027 0.056 Uiso 1 1 calc R U . . .
H60B H 1.048920 0.449433 0.737395 0.056 Uiso 1 1 calc R U . . .
C34 C 0.04297(17) 1.24157(14) -0.53985(12) 0.0476(4) Uani 1 1 d . . . . .
H34A H 0.120256 1.236124 -0.515468 0.057 Uiso 1 1 calc R U . . .
H34B H 0.003836 1.314063 -0.587677 0.057 Uiso 1 1 calc R U . . .
C38 C 0.23302(15) 0.88689(14) -0.51581(12) 0.0435(4) Uani 1 1 d . . . . .
H38A H 0.235414 0.834722 -0.545763 0.052 Uiso 1 1 calc R U . . .
H38B H 0.306245 0.900804 -0.524064 0.052 Uiso 1 1 calc R U . . .
C48 C 0.64976(17) 0.43394(14) 0.32463(13) 0.0463(4) Uani 1 1 d . . . . .
H48 H 0.633479 0.371306 0.337915 0.056 Uiso 1 1 calc R U . . .
C63 C 1.01457(16) 0.22129(15) 1.01251(13) 0.0478(4) Uani 1 1 d . . . . .
H63A H 1.099076 0.202161 1.026254 0.057 Uiso 1 1 calc R U . . .
H63B H 1.000426 0.165567 0.995473 0.057 Uiso 1 1 calc R U . . .
C57 C 0.82636(17) 0.47023(14) 0.54489(12) 0.0463(4) Uani 1 1 d . . . . .
H57A H 0.877157 0.402228 0.542489 0.056 Uiso 1 1 calc R U . . .
H57B H 0.755135 0.461374 0.571291 0.056 Uiso 1 1 calc R U . . .
C61 C 1.03730(16) 0.32573(15) 0.85521(13) 0.0468(4) Uani 1 1 d . . . . .
H61A H 1.045102 0.267305 0.832396 0.056 Uiso 1 1 calc R U . . .
H61B H 1.115433 0.317942 0.880039 0.056 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
O45 C51 1.3726(19) . ?
O45 C44 1.4261(18) . ?
O36 C37 1.425(2) . ?
O36 C35 1.4202(19) . ?
O56 C46 1.362(2) . ?
O56 C57 1.4292(19) . ?
O68 C24 1.3606(18) . ?
O68 C67 1.430(2) . ?
O42 C41 1.4176(19) . ?
O42 C43 1.4174(18) . ?
O39 C40 1.4076(19) . ?
O39 C38 1.434(2) . ?
O33 C30 1.3655(17) . ?
O33 C34 1.440(2) . ?
O65 C64 1.421(2) . ?
O65 C66 1.410(2) . ?
O62 C63 1.428(2) . ?
O62 C61 1.411(2) . ?
O59 C58 1.423(2) . ?
O59 C60 1.404(2) . ?
C11 C10 1.427(2) . ?
C11 C12 1.419(2) . ?
C11 C6 1.4210(19) . ?
C10 C16 1.431(2) . ?
C10 C9 1.399(2) . ?
C12 C1 1.4244(19) . ?
C12 C3 1.423(2) . ?
C6 C7 1.407(2) . ?
C6 C5 1.433(2) . ?
C7 C25 1.435(2) . ?
C7 C8 1.407(2) . ?
C1 C14 1.411(2) . ?
C1 C17 1.437(2) . ?
C50 C55 1.415(2) . ?
C50 C51 1.425(2) . ?
C50 C49 1.425(2) . ?
C55 C46 1.432(2) . ?
C55 C54 1.424(2) . ?
C14 C13 1.399(3) . ?
C14 C2 1.433(2) . ?
C3 C4 1.433(2) . ?
C3 C15 1.395(2) . ?
C17 C16 1.346(2) . ?
C51 C52 1.375(2) . ?
C46 C47 1.373(2) . ?
C27 C28 1.391(2) . ?
C27 C26 1.436(2) . ?
C27 C32 1.395(2) . ?
C19 C18 1.431(2) . ?
C19 C20 1.388(2) . ?
C19 C21 1.403(2) . ?
C24 C22 1.393(2) . ?
C24 C23 1.392(2) . ?
C18 C2 1.202(2) . ?
C22 C20 1.393(2) . ?
C44 C43 1.495(2) . ?
C28 C29 1.377(2) . ?
C30 C29 1.391(2) . ?
C30 C31 1.387(2) . ?
C52 C53 1.396(2) . ?
C9 C8 1.372(2) . ?
C53 C54 1.370(2) . ?
C5 C4 1.349(3) . ?
C41 C40 1.502(2) . ?
C37 C38 1.498(2) . ?
C26 C25 1.201(2) . ?
C15 C13 1.384(2) . ?
C31 C32 1.378(2) . ?
C49 C48 1.364(2) . ?
C67 C66 1.506(2) . ?
C21 C23 1.370(2) . ?
C35 C34 1.499(3) . ?
C47 C48 1.407(3) . ?
C58 C57 1.499(3) . ?
C64 C63 1.496(3) . ?
C60 C61 1.497(2) . ?

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
C51 O45 C44 117.25(12) . . ?
C35 O36 C37 111.29(12) . . ?
C46 O56 C57 115.91(13) . . ?
C24 O68 C67 118.53(13) . . ?
C43 O42 C41 113.36(12) . . ?
C40 O39 C38 112.78(13) . . ?
C30 O33 C34 120.23(13) . . ?
C66 O65 C64 116.86(14) . . ?
C61 O62 C63 111.53(13) . . ?
C60 O59 C58 112.74(14) . . ?
C12 C11 C10 119.94(13) . . ?
C12 C11 C6 120.34(14) . . ?
C6 C11 C10 119.72(15) . . ?
C11 C10 C16 118.17(14) . . ?
C9 C10 C11 118.86(14) . . ?
C9 C10 C16 122.96(14) . . ?
C11 C12 C1 120.38(14) . . ?
C11 C12 C3 119.94(13) . . ?
C3 C12 C1 119.68(14) . . ?
C11 C6 C5 118.41(15) . . ?
C7 C6 C11 119.47(14) . . ?
C7 C6 C5 122.13(14) . . ?
C6 C7 C25 119.99(15) . . ?
C8 C7 C6 119.77(14) . . ?
C8 C7 C25 120.24(15) . . ?
C12 C1 C17 118.17(14) . . ?
C14 C1 C12 119.04(14) . . ?
C14 C1 C17 122.78(14) . . ?
C55 C50 C51 118.48(14) . . ?
C55 C50 C49 120.43(14) . . ?
C49 C50 C51 121.09(15) . . ?
C50 C55 C46 118.07(15) . . ?
C50 C55 C54 119.94(14) . . ?
C54 C55 C46 121.99(15) . . ?
C1 C14 C2 120.03(15) . . ?
C13 C14 C1 120.22(14) . . ?
C13 C14 C2 119.67(16) . . ?
C12 C3 C4 118.27(15) . . ?
C15 C3 C12 119.50(14) . . ?
C15 C3 C4 122.23(15) . . ?
C16 C17 C1 121.33(14) . . ?
C17 C16 C10 122.01(15) . . ?
O45 C51 C50 114.51(14) . . ?
O45 C51 C52 124.95(14) . . ?
C52 C51 C50 120.54(15) . . ?
O56 C46 C55 115.33(15) . . ?
O56 C46 C47 124.20(15) . . ?
C47 C46 C55 120.47(15) . . ?
C28 C27 C26 120.77(14) . . ?
C28 C27 C32 118.17(14) . . ?
C32 C27 C26 121.06(15) . . ?
C20 C19 C18 122.53(15) . . ?
C20 C19 C21 118.57(14) . . ?
C21 C19 C18 118.90(14) . . ?
O68 C24 C22 124.63(15) . . ?
O68 C24 C23 115.35(15) . . ?
C23 C24 C22 120.02(15) . . ?
C2 C18 C19 174.86(18) . . ?
C24 C22 C20 119.45(15) . . ?
O45 C44 C43 107.86(13) . . ?
C29 C28 C27 121.76(14) . . ?
O33 C30 C29 125.29(15) . . ?
O33 C30 C31 115.28(14) . . ?
C31 C30 C29 119.43(14) . . ?
C51 C52 C53 120.08(15) . . ?
C8 C9 C10 121.48(15) . . ?
C19 C20 C22 120.88(15) . . ?
C54 C53 C52 121.74(16) . . ?
C4 C5 C6 121.21(15) . . ?
O42 C41 C40 107.02(13) . . ?
O36 C37 C38 109.20(13) . . ?
C53 C54 C55 119.20(16) . . ?
C5 C4 C3 121.82(15) . . ?
C25 C26 C27 178.28(18) . . ?
C13 C15 C3 120.89(16) . . ?
O42 C43 C44 106.07(13) . . ?
C28 C29 C30 119.47(15) . . ?
C26 C25 C7 177.13(19) . . ?
C15 C13 C14 120.66(16) . . ?
C32 C31 C30 120.76(14) . . ?
C31 C32 C27 120.41(15) . . ?
C9 C8 C7 120.69(16) . . ?
C18 C2 C14 175.37(16) . . ?
C48 C49 C50 119.28(16) . . ?
O39 C40 C41 108.65(13) . . ?
O68 C67 C66 108.52(15) . . ?
C23 C21 C19 121.07(15) . . ?
O36 C35 C34 110.25(13) . . ?
C46 C47 C48 120.28(15) . . ?
C21 C23 C24 119.99(16) . . ?
O59 C58 C57 104.77(14) . . ?
O65 C64 C63 109.49(15) . . ?
O65 C66 C67 112.68(14) . . ?
O59 C60 C61 109.85(16) . . ?
O33 C34 C35 112.23(15) . . ?
O39 C38 C37 112.72(14) . . ?
C49 C48 C47 121.45(17) . . ?
O62 C63 C64 109.15(15) . . ?
O56 C57 C58 108.86(15) . . ?
O62 C61 C60 111.17(14) . . ?

_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 2.036
_oxdiff_exptl_absorpt_empirical_full_min 0.465
