# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_tx17750_auto
_database_code_depnum_ccdc_archive 'CCDC 2517716'
loop_
_audit_author_name
_audit_author_address
'Meng Zhang'
;Xinjiang Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2025-12-20 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2025-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H6 O), 2(C29 H23 N O2)'
_chemical_formula_sum            'C70 H58 N2 O6'
_chemical_formula_weight         1023.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6172(5)
_cell_length_b                   15.0916(6)
_cell_length_c                   16.3539(5)
_cell_angle_alpha                88.412(3)
_cell_angle_beta                 84.937(3)
_cell_angle_gamma                71.019(4)
_cell_volume                     2700.72(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18406
_cell_measurement_temperature    170.1(7)
_cell_measurement_theta_max      76.8090
_cell_measurement_theta_min      2.7020
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light blue'
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29902
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_min         2.713
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.1(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  66.00   0.50    1.00    --  108.85-134.00-153.56   52
  2  ω     39.00  74.00   0.50    1.00    --  108.85-125.00-180.00   70
  3  ω     80.00 119.00   0.50    1.00    --  108.85-134.00-153.56   78
  4  ω     78.00 111.00   0.50    1.00    --  108.85-125.00-180.00   66
  5  ω     23.00  85.00   0.50    0.50    --   46.42-125.00-150.00  124
  6  ω     69.00 112.00   0.50    1.00    --  108.85-125.00 -60.00   86
  7  ω     87.00 112.00   0.50    1.00    --  108.85-125.00 -30.00   50
  8  ω     69.00 106.00   0.50    1.00    --  108.85 -94.00  60.00   74
  9  ω     78.00 106.00   0.50    1.00    --  108.85-125.00  60.00   56
 10  ω     40.00  72.00   0.50    1.00    --  108.85-125.00  60.00   64
 11  ω     36.00  63.00   0.50    1.00    --  108.85 -94.00  60.00   54
 12  ω     58.00  97.00   0.50    1.00    --  108.85 -94.00  30.00   78
 13  ω     42.00  88.00   0.50    1.00    --  108.85 -94.00-150.00   92
 14  ω     79.00 105.00   0.50    1.00    --  108.85 -94.00-180.00   52
 15  ω    -19.00  46.00   0.50    0.50    --   46.42 -45.00 -43.00  130
 16  ω      4.00  68.00   0.50    0.50    --   46.42 -77.00 -30.00  128
 17  ω     45.00  71.00   0.50    1.00    --  108.85 -61.00 -90.00   52
 18  ω     37.00  96.00   0.50    1.00    --  108.85 -77.00  60.00  118
 19  ω     39.00  64.00   0.50    1.00    --  108.85 -61.00  60.00   50
 20  ω     44.00  74.00   0.50    1.00    --  108.85 -61.00  90.00   60
 21  ω     39.00  74.00   0.50    1.00    --  108.85 -61.00 120.00   70
 22  ω     40.00  73.00   0.50    1.00    --  108.85 -61.00 150.00   66
 23  ω     54.00 119.00   0.50    0.50    --   46.42  45.00 106.00  130
 24  ω    106.00 178.00   0.50    1.00    --  108.85  45.00 106.00  144
 25  ω     92.00 178.00   0.50    1.00    --  108.85  15.00  60.00  172
 26  ω     94.00 165.00   0.50    1.00    --  108.85  30.00-120.00  142
 27  ω    102.00 136.00   0.50    1.00    --  108.85  15.00-150.00   68
 28  ω    -47.00  22.00   0.50    0.50    --  -46.42  45.00 106.00  138
 29  ω    -85.00 -37.00   0.50    0.50    --  -46.42 -38.00 120.00   96
 30  ω   -119.00 -94.00   0.50    0.50    --  -46.42 -38.00 120.00   50
 31  ω    -23.00  29.00   0.50    0.50    --  -46.42  19.00  90.00  104
 32  ω    -17.00   9.00   0.50    0.50    --  -46.42  19.00-120.00   52
 33  ω   -115.00 -40.00   0.50    0.50    --  -46.42 -45.00 -43.00  150
 34  ω   -108.00 -35.00   0.50    1.00    -- -104.50 111.00 -24.66  146
 35  ω   -127.00 -92.00   0.50    1.00    -- -104.50 146.00 -11.38   70
 36  ω    -60.00 -34.00   0.50    1.00    -- -104.50 146.00 -11.38   52
 37  ω    -77.00 -34.00   0.50    1.00    -- -104.50 125.00-120.00   86
 38  ω   -100.00 -31.00   0.50    1.00    -- -104.50  77.00 -90.00  138
 39  ω    -65.00 -40.00   0.50    1.00    -- -104.50  61.00 -30.00   50
 40  ω    -84.00 -31.00   0.50    1.00    -- -104.50  77.00   0.00  106
 41  ω   -172.00-124.00   0.50    1.00    -- -104.50 -45.00  16.05   96
 42  ω   -172.00 -91.00   0.50    1.00    -- -104.50 -45.00 -43.00  162
 43  ω   -174.00 -90.00   0.50    1.00    -- -104.50 -30.00-150.00  168
;
_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      0.1027524000
_diffrn_orient_matrix_UB_12      0.0308968000
_diffrn_orient_matrix_UB_13      -0.0450695000
_diffrn_orient_matrix_UB_21      -0.0956452000
_diffrn_orient_matrix_UB_22      0.0899966000
_diffrn_orient_matrix_UB_23      -0.0286262000
_diffrn_orient_matrix_UB_31      0.0099592000
_diffrn_orient_matrix_UB_32      0.0509835000
_diffrn_orient_matrix_UB_33      0.0780569000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8655
_reflns_number_total             9787
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.772
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   2.670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         9787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.1707
_refine_ls_restrained_S_all      2.670
_refine_ls_shift/su_max          2.834
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5204
_refine_ls_wR_factor_ref         0.5282
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38), C73(H73), C70(H70), C41(H41)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C54(H54), C29(H29), C17(H17), C53(H53), C60(H60),
 C36(H36), C61(H61), C28(H28), C21(H21), C49(H49), C68(H68), C50(H50), C35(H35),
  C34(H34), C66(H66), C67(H67), C13(H13), C12(H12), C9(H9), C2(H2), C10(H10),
 C11(H11), C6(H6), C4(H4), C5(H5), C3(H3)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C42(H42A,H42B,
 H42C), C75(H75A,H75B,H75C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C71(H71A,
 H71B,H71C)
2.d Idealised tetrahedral OH refined as rotating group:
 O7(H7), O14(H14)
;
_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
O7 O 0.4079(2) 1.06696(15) 0.65147(15) 0.0221(6) Uani 1 1 d . . . . .
H7 H 0.385516 1.061753 0.604909 0.033 Uiso 1 1 calc R U . . .
O14 O 0.42053(19) 0.58525(14) 0.83840(16) 0.0236(7) Uani 1 1 d . . . . .
H14 H 0.414868 0.613093 0.792999 0.035 Uiso 1 1 calc R U . . .
O45 O 0.4193(3) 0.8603(3) 0.7831(2) 0.0493(9) Uani 1 1 d . . . . .
O44 O 0.2833(3) 0.8238(3) 1.0469(2) 0.0531(10) Uani 1 1 d . . . . .
O77 O 0.7028(3) 0.6755(3) 0.5570(2) 0.0558(10) Uani 1 1 d . . . . .
O76 O 0.6342(3) 0.6346(3) 0.2939(2) 0.0609(11) Uani 1 1 d . . . . .
N58 N 0.6682(3) 0.6562(3) 0.4250(2) 0.0390(9) Uani 1 1 d . . . . .
N26 N 0.3523(3) 0.8434(3) 0.9154(2) 0.0379(9) Uani 1 1 d . . . . .
C78 C -0.0614(4) 1.0315(3) 0.5075(3) 0.0350(10) Uani 1 1 d . . . . .
C20 C 1.1532(4) 0.4410(3) 0.9418(3) 0.0339(10) Uani 1 1 d . . . . .
C15 C 0.5860(4) 0.7196(3) 0.9449(3) 0.0341(10) Uani 1 1 d . . . . .
C30 C 0.5640(4) 0.7584(3) 0.8663(3) 0.0369(10) Uani 1 1 d . . . . .
C55 C 0.1385(4) 0.9428(3) 0.5594(3) 0.0360(10) Uani 1 1 d . . . . .
C46 C 0.9410(4) 0.5315(3) 0.9919(3) 0.0341(10) Uani 1 1 d . . . . .
C47 C 0.4281(4) 0.7819(3) 0.4514(3) 0.0371(10) Uani 1 1 d . . . . .
C62 C 0.5064(4) 0.7604(3) 0.5163(3) 0.0363(10) Uani 1 1 d . . . . .
C52 C -0.1063(4) 1.0669(3) 0.5875(3) 0.0349(10) Uani 1 1 d . . . . .
C56 C 0.2641(4) 0.8820(3) 0.5454(3) 0.0352(10) Uani 1 1 d . . . . .
C32 C 0.2335(4) 0.9127(3) 0.9023(3) 0.0388(10) Uani 1 1 d . . . . .
C51 C 0.2307(4) 0.8666(3) 0.3984(3) 0.0382(10) Uani 1 1 d . . . . .
C24 C 0.7988(4) 0.6333(3) 0.8948(3) 0.0367(10) Uani 1 1 d . . . . .
C23 C 0.9170(4) 0.5659(3) 0.9110(3) 0.0357(10) Uani 1 1 d . . . . .
C25 C 0.7036(4) 0.6574(3) 0.9602(3) 0.0343(10) Uani 1 1 d . . . . .
C57 C 0.3071(4) 0.8440(3) 0.4654(3) 0.0352(10) Uani 1 1 d . . . . .
C31 C 0.4424(4) 0.8236(3) 0.8492(3) 0.0378(10) Uani 1 1 d . . . . .
C19 C 0.7246(4) 0.6181(3) 1.0410(3) 0.0348(10) Uani 1 1 d . . . . .
C18 C 0.6264(4) 0.6371(3) 1.1003(3) 0.0403(10) Uani 1 1 d . . . . .
H18 H 0.638124 0.609693 1.153227 0.048 Uiso 1 1 calc R U . . .
C22 C 1.0103(4) 0.5331(3) 0.8482(3) 0.0393(10) Uani 1 1 d . . . . .
H22 H 0.994524 0.552967 0.793492 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4901(4) 0.7378(3) 1.0083(3) 0.0361(10) Uani 1 1 d . . . . .
C54 C 0.0885(4) 0.9797(3) 0.6372(3) 0.0409(11) Uani 1 1 d . . . . .
H54 H 0.138119 0.963382 0.682000 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6575(4) 0.7352(4) 0.8043(3) 0.0438(11) Uani 1 1 d . . . . .
H29 H 0.643311 0.761452 0.751208 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5103(4) 0.6963(3) 1.0831(3) 0.0393(10) Uani 1 1 d . . . . .
H17 H 0.444397 0.707719 1.124401 0.047 Uiso 1 1 calc R U . . .
C59 C 0.5966(4) 0.6737(4) 0.3584(3) 0.0435(11) Uani 1 1 d . . . . .
C53 C -0.0295(4) 1.0384(3) 0.6509(3) 0.0413(11) Uani 1 1 d . . . . .
H53 H -0.059750 1.060295 0.705008 0.050 Uiso 1 1 calc R U . . .
C60 C 0.3435(4) 0.8593(3) 0.6071(3) 0.0421(11) Uani 1 1 d . . . . .
H60 H 0.315296 0.885064 0.660304 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3670(4) 0.8033(3) 0.9940(3) 0.0400(10) Uani 1 1 d . . . . .
C48 C 0.4717(4) 0.7424(3) 0.3730(3) 0.0395(10) Uani 1 1 d . . . . .
C63 C 0.6325(4) 0.6957(3) 0.5031(3) 0.0420(11) Uani 1 1 d . . . . .
C36 C 0.1063(5) 1.0726(3) 0.9013(3) 0.0498(12) Uani 1 1 d . . . . .
H36 H 0.095027 1.137453 0.906620 0.060 Uiso 1 1 calc R U . . .
C61 C 0.4625(4) 0.8000(3) 0.5932(3) 0.0421(11) Uani 1 1 d . . . . .
H61 H 0.514712 0.786249 0.636705 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7719(4) 0.6738(4) 0.8189(3) 0.0437(11) Uani 1 1 d . . . . .
H28 H 0.834248 0.658959 0.774994 0.052 Uiso 1 1 calc R U . . .
C21 C 1.1243(4) 0.4731(3) 0.8631(3) 0.0402(10) Uani 1 1 d . . . . .
H21 H 1.184809 0.452926 0.818410 0.048 Uiso 1 1 calc R U . . .
C64 C 0.7882(4) 0.5859(4) 0.4121(3) 0.0419(11) Uani 1 1 d . . . . .
C49 C 0.3965(5) 0.7649(4) 0.3102(3) 0.0514(13) Uani 1 1 d . . . . .
H49 H 0.425665 0.737612 0.257531 0.062 Uiso 1 1 calc R U . . .
C65 C 0.8885(4) 0.6171(4) 0.3863(3) 0.0475(12) Uani 1 1 d . . . . .
C37 C 0.2213(5) 1.0069(4) 0.9115(3) 0.0456(11) Uani 1 1 d . . . . .
C33 C 0.1377(4) 0.8826(3) 0.8834(3) 0.0424(11) Uani 1 1 d . . . . .
C68 C 0.9144(5) 0.4273(4) 0.4122(3) 0.0530(13) Uani 1 1 d . . . . .
H68 H 0.924094 0.362783 0.420192 0.064 Uiso 1 1 calc R U . . .
C38 C 0.1519(4) 0.7800(4) 0.8726(4) 0.0526(13) Uani 1 1 d . . . . .
H38 H 0.237132 0.743387 0.885102 0.063 Uiso 1 1 calc R U . . .
C73 C 0.6883(5) 0.4622(4) 0.4531(4) 0.0566(13) Uani 1 1 d . . . . .
H73 H 0.614323 0.519371 0.454139 0.068 Uiso 1 1 calc R U . . .
C69 C 0.7985(5) 0.4930(4) 0.4248(3) 0.0476(12) Uani 1 1 d . . . . .
C70 C 0.8729(5) 0.7191(4) 0.3706(4) 0.0601(14) Uani 1 1 d . . . . .
H70 H 0.788747 0.756668 0.393055 0.072 Uiso 1 1 calc R U . . .
C50 C 0.2768(5) 0.8277(4) 0.3227(3) 0.0483(12) Uani 1 1 d . . . . .
H50 H 0.227043 0.843445 0.277925 0.058 Uiso 1 1 calc R U . . .
C35 C 0.0090(4) 1.0448(4) 0.8838(3) 0.0490(12) Uani 1 1 d . . . . .
H35 H -0.069004 1.089927 0.878551 0.059 Uiso 1 1 calc R U . . .
C34 C 0.0265(4) 0.9504(4) 0.8739(3) 0.0508(12) Uani 1 1 d . . . . .
H34 H -0.039953 0.931742 0.860049 0.061 Uiso 1 1 calc R U . . .
C66 C 1.0010(5) 0.5469(4) 0.3756(3) 0.0557(14) Uani 1 1 d . . . . .
H66 H 1.071127 0.564130 0.358581 0.067 Uiso 1 1 calc R U . . .
C41 C 0.3245(5) 1.0395(4) 0.9362(4) 0.0547(13) Uani 1 1 d . . . . .
H41 H 0.403217 0.988656 0.921092 0.066 Uiso 1 1 calc R U . . .
C67 C 1.0158(5) 0.4535(4) 0.3885(3) 0.0543(13) Uani 1 1 d . . . . .
H67 H 1.094488 0.407706 0.381276 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5652(6) 0.5015(4) 0.8401(4) 0.0606(14) Uani 1 1 d . . . . .
C13 C 0.6163(6) 0.4846(5) 0.9144(4) 0.0666(16) Uani 1 1 d . . . . .
H13 H 0.574288 0.519290 0.961769 0.080 Uiso 1 1 calc R U . . .
C12 C 0.7270(7) 0.4178(5) 0.9193(5) 0.0707(17) Uani 1 1 d . . . . .
H12 H 0.763274 0.405547 0.970017 0.085 Uiso 1 1 calc R U . . .
C1 C 0.5602(7) 0.9951(5) 0.6567(5) 0.0719(18) Uani 1 1 d . . . . .
C43 C 0.3145(7) 1.0532(5) 1.0273(4) 0.0727(18) Uani 1 1 d . . . . .
H43A H 0.242023 1.106747 1.043353 0.109 Uiso 1 1 calc R U . . .
H43B H 0.387574 1.065254 1.043021 0.109 Uiso 1 1 calc R U . . .
H43C H 0.307400 0.996679 1.055196 0.109 Uiso 1 1 calc R U . . .
C40 C 0.0668(7) 0.7491(5) 0.9343(5) 0.0734(18) Uani 1 1 d . . . . .
H40A H 0.073463 0.770069 0.989389 0.110 Uiso 1 1 calc R U . . .
H40B H 0.089645 0.680598 0.933690 0.110 Uiso 1 1 calc R U . . .
H40C H -0.017500 0.776667 0.919756 0.110 Uiso 1 1 calc R U . . .
C39 C 0.1397(9) 0.7569(5) 0.7868(5) 0.087(2) Uani 1 1 d . . . . .
H39A H 0.054198 0.783851 0.774534 0.131 Uiso 1 1 calc R U . . .
H39B H 0.166160 0.688686 0.780075 0.131 Uiso 1 1 calc R U . . .
H39C H 0.190789 0.782919 0.749035 0.131 Uiso 1 1 calc R U . . .
C9 C 0.6218(7) 0.4525(5) 0.7711(4) 0.0709(17) Uani 1 1 d . . . . .
H9 H 0.585063 0.464219 0.720528 0.085 Uiso 1 1 calc R U . . .
C42 C 0.3294(7) 1.1278(5) 0.8912(5) 0.0753(18) Uani 1 1 d . . . . .
H42A H 0.332751 1.118188 0.831908 0.113 Uiso 1 1 calc R U . . .
H42B H 0.402334 1.141933 0.904222 0.113 Uiso 1 1 calc R U . . .
H42C H 0.256288 1.180264 0.908452 0.113 Uiso 1 1 calc R U . . .
C75 C 0.6970(7) 0.4238(7) 0.5393(4) 0.084(2) Uani 1 1 d . . . . .
H75A H 0.764968 0.364755 0.539828 0.125 Uiso 1 1 calc R U . . .
H75B H 0.620586 0.412500 0.558438 0.125 Uiso 1 1 calc R U . . .
H75C H 0.710969 0.469116 0.575663 0.125 Uiso 1 1 calc R U . . .
C2 C 0.6108(9) 0.9873(7) 0.7310(5) 0.088(2) Uani 1 1 d . . . . .
H2 H 0.564492 1.020083 0.778155 0.106 Uiso 1 1 calc R U . . .
C10 C 0.7334(7) 0.3856(6) 0.7769(5) 0.079(2) Uani 1 1 d . . . . .
H10 H 0.774873 0.350903 0.729367 0.094 Uiso 1 1 calc R U . . .
C72 C 0.8834(9) 0.7382(6) 0.2791(5) 0.096(3) Uani 1 1 d . . . . .
H72A H 0.965506 0.702581 0.255509 0.145 Uiso 1 1 calc R U . . .
H72B H 0.868773 0.805272 0.269969 0.145 Uiso 1 1 calc R U . . .
H72C H 0.822699 0.719014 0.252712 0.145 Uiso 1 1 calc R U . . .
C11 C 0.7865(6) 0.3678(5) 0.8493(5) 0.0759(19) Uani 1 1 d . . . . .
H11 H 0.864065 0.321124 0.851846 0.091 Uiso 1 1 calc R U . . .
C6 C 0.6264(9) 0.9503(7) 0.5900(6) 0.093(2) Uani 1 1 d . . . . .
H6 H 0.590205 0.958131 0.539250 0.111 Uiso 1 1 calc R U . . .
C74 C 0.6702(9) 0.3955(7) 0.3955(5) 0.090(2) Uani 1 1 d . . . . .
H74A H 0.684053 0.415419 0.339036 0.135 Uiso 1 1 calc R U . . .
H74B H 0.586428 0.393768 0.404960 0.135 Uiso 1 1 calc R U . . .
H74C H 0.727916 0.332901 0.404353 0.135 Uiso 1 1 calc R U . . .
C71 C 0.9640(8) 0.7507(6) 0.4146(7) 0.097(3) Uani 1 1 d . . . . .
H71A H 0.962203 0.730904 0.472148 0.146 Uiso 1 1 calc R U . . .
H71B H 0.941597 0.819131 0.411945 0.146 Uiso 1 1 calc R U . . .
H71C H 1.046365 0.722327 0.387893 0.146 Uiso 1 1 calc R U . . .
C4 C 0.7955(10) 0.8852(8) 0.6666(9) 0.111(3) Uani 1 1 d . . . . .
H4 H 0.878019 0.846739 0.669335 0.133 Uiso 1 1 calc R U . . .
C5 C 0.7428(10) 0.8943(7) 0.5930(8) 0.106(3) Uani 1 1 d . . . . .
H5 H 0.787847 0.861711 0.545446 0.127 Uiso 1 1 calc R U . . .
C3 C 0.7312(12) 0.9303(9) 0.7349(7) 0.113(4) Uani 1 1 d . . . . .
H3 H 0.768247 0.922918 0.785292 0.135 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
O7 H7 0.8400 . ?
O7 C1 1.756(8) . ?
O14 H14 0.8400 . ?
O14 C8 1.746(6) . ?
O45 C31 1.211(6) . ?
O44 C27 1.209(6) . ?
O77 C63 1.220(6) . ?
O76 C59 1.199(6) . ?
N58 C59 1.397(6) . ?
N58 C63 1.395(6) . ?
N58 C64 1.453(6) . ?
N26 C32 1.465(5) . ?
N26 C31 1.404(6) . ?
N26 C27 1.406(6) . ?
C78 C78 1.437(9) 2_576 ?
C78 C55 1.440(7) 2_576 ?
C78 C52 1.416(6) . ?
C20 C46 1.437(6) 2_767 ?
C20 C19 1.458(6) 2_767 ?
C20 C21 1.393(6) . ?
C15 C30 1.407(6) . ?
C15 C25 1.423(6) . ?
C15 C16 1.416(6) . ?
C30 C31 1.481(6) . ?
C30 C29 1.381(7) . ?
C55 C56 1.451(6) . ?
C55 C54 1.401(7) . ?
C46 C46 1.434(8) 2_767 ?
C46 C23 1.425(6) . ?
C47 C62 1.420(6) . ?
C47 C57 1.416(6) . ?
C47 C48 1.411(7) . ?
C62 C63 1.473(6) . ?
C62 C61 1.390(7) . ?
C52 C51 1.470(6) 2_576 ?
C52 C53 1.394(6) . ?
C56 C57 1.426(6) . ?
C56 C60 1.387(7) . ?
C32 C37 1.394(7) . ?
C32 C33 1.392(7) . ?
C51 C57 1.435(6) . ?
C51 C50 1.372(7) . ?
C24 C23 1.459(6) . ?
C24 C25 1.432(6) . ?
C24 C28 1.383(7) . ?
C23 C22 1.399(6) . ?
C25 C19 1.441(6) . ?
C19 C18 1.389(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.402(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.378(6) . ?
C16 C17 1.362(6) . ?
C16 C27 1.485(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.372(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(7) . ?
C17 H17 0.9500 . ?
C59 C48 1.487(7) . ?
C53 H53 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.384(6) . ?
C48 C49 1.370(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(7) . ?
C36 C35 1.381(8) . ?
C61 H61 0.9500 . ?
C28 H28 0.9500 . ?
C21 H21 0.9500 . ?
C64 C65 1.421(7) . ?
C64 C69 1.379(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.406(7) . ?
C65 C70 1.508(8) . ?
C65 C66 1.390(7) . ?
C37 C41 1.524(7) . ?
C33 C38 1.517(7) . ?
C33 C34 1.381(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.390(7) . ?
C68 C67 1.381(9) . ?
C38 H38 1.0000 . ?
C38 C40 1.520(9) . ?
C38 C39 1.486(10) . ?
C73 H73 1.0000 . ?
C73 C69 1.530(8) . ?
C73 C75 1.509(9) . ?
C73 C74 1.472(10) . ?
C70 H70 1.0000 . ?
C70 C72 1.517(10) . ?
C70 C71 1.532(10) . ?
C50 H50 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.383(8) . ?
C34 H34 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.376(9) . ?
C41 H41 1.0000 . ?
C41 C43 1.499(9) . ?
C41 C42 1.520(9) . ?
C67 H67 0.9500 . ?
C8 C13 1.381(10) . ?
C8 C9 1.361(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.359(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(11) . ?
C1 C2 1.382(11) . ?
C1 C6 1.339(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.369(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.390(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(11) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C11 H11 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.346(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.382(16) . ?
C4 C3 1.354(17) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O7 H7 109.5 . . ?
C8 O14 H14 109.5 . . ?
C59 N58 C64 116.1(4) . . ?
C63 N58 C59 126.1(4) . . ?
C63 N58 C64 117.7(4) . . ?
C31 N26 C32 117.6(4) . . ?
C31 N26 C27 125.5(4) . . ?
C27 N26 C32 116.9(4) . . ?
C78 C78 C55 119.3(5) 2_576 2_576 ?
C52 C78 C78 120.3(5) . 2_576 ?
C52 C78 C55 120.4(4) . 2_576 ?
C46 C20 C19 119.3(4) 2_767 2_767 ?
C21 C20 C46 118.5(4) . 2_767 ?
C21 C20 C19 122.3(4) . 2_767 ?
C30 C15 C25 120.2(4) . . ?
C30 C15 C16 120.5(4) . . ?
C16 C15 C25 119.2(4) . . ?
C15 C30 C31 121.0(4) . . ?
C29 C30 C15 119.3(4) . . ?
C29 C30 C31 119.6(4) . . ?
C78 C55 C56 120.5(4) 2_576 . ?
C54 C55 C78 117.7(4) . 2_576 ?
C54 C55 C56 121.8(4) . . ?
C46 C46 C20 119.1(5) 2_767 2_767 ?
C23 C46 C20 120.4(4) . 2_767 ?
C23 C46 C46 120.5(5) . 2_767 ?
C57 C47 C62 119.9(4) . . ?
C48 C47 C62 119.9(4) . . ?
C48 C47 C57 120.2(4) . . ?
C47 C62 C63 120.8(4) . . ?
C61 C62 C47 119.3(4) . . ?
C61 C62 C63 119.9(4) . . ?
C78 C52 C51 119.8(4) . 2_576 ?
C53 C52 C78 118.6(4) . . ?
C53 C52 C51 121.6(4) . 2_576 ?
C57 C56 C55 118.7(4) . . ?
C60 C56 C55 122.4(4) . . ?
C60 C56 C57 118.9(4) . . ?
C37 C32 N26 117.5(4) . . ?
C33 C32 N26 119.6(4) . . ?
C33 C32 C37 122.9(4) . . ?
C57 C51 C52 118.7(4) . 2_576 ?
C50 C51 C52 122.0(4) . 2_576 ?
C50 C51 C57 119.2(4) . . ?
C25 C24 C23 118.6(4) . . ?
C28 C24 C23 123.8(4) . . ?
C28 C24 C25 117.6(4) . . ?
C46 C23 C24 120.7(4) . . ?
C22 C23 C46 117.8(4) . . ?
C22 C23 C24 121.5(4) . . ?
C15 C25 C24 119.6(4) . . ?
C15 C25 C19 119.5(4) . . ?
C24 C25 C19 120.9(4) . . ?
C47 C57 C56 119.4(4) . . ?
C47 C57 C51 118.9(4) . . ?
C56 C57 C51 121.7(4) . . ?
O45 C31 N26 120.3(4) . . ?
O45 C31 C30 123.6(4) . . ?
N26 C31 C30 116.1(4) . . ?
C25 C19 C20 119.6(4) . 2_767 ?
C18 C19 C20 121.8(4) . 2_767 ?
C18 C19 C25 118.6(4) . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C23 C22 H22 118.9 . . ?
C21 C22 C23 122.2(4) . . ?
C21 C22 H22 118.9 . . ?
C15 C16 C27 120.1(4) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 C27 119.5(4) . . ?
C55 C54 H54 118.8 . . ?
C53 C54 C55 122.3(4) . . ?
C53 C54 H54 118.8 . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
O76 C59 N58 121.4(4) . . ?
O76 C59 C48 122.6(4) . . ?
N58 C59 C48 115.9(4) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.8(4) . . ?
C54 C53 H53 119.1 . . ?
C56 C60 H60 119.1 . . ?
C61 C60 C56 121.9(4) . . ?
C61 C60 H60 119.1 . . ?
O44 C27 N26 120.7(4) . . ?
O44 C27 C16 122.7(4) . . ?
N26 C27 C16 116.6(4) . . ?
C47 C48 C59 120.7(4) . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 C59 119.5(4) . . ?
O77 C63 N58 120.6(4) . . ?
O77 C63 C62 122.9(4) . . ?
N58 C63 C62 116.4(4) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(5) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 C62 120.6(4) . . ?
C60 C61 H61 119.7 . . ?
C24 C28 C29 122.7(4) . . ?
C24 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C65 C64 N58 117.7(4) . . ?
C69 C64 N58 118.7(4) . . ?
C69 C64 C65 123.6(5) . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(5) . . ?
C50 C49 H49 119.6 . . ?
C64 C65 C70 122.1(4) . . ?
C66 C65 C64 115.2(5) . . ?
C66 C65 C70 122.8(5) . . ?
C32 C37 C36 117.2(4) . . ?
C32 C37 C41 122.8(4) . . ?
C36 C37 C41 119.9(4) . . ?
C32 C33 C38 122.6(4) . . ?
C34 C33 C32 117.4(4) . . ?
C34 C33 C38 120.0(4) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.7(5) . . ?
C33 C38 H38 106.7 . . ?
C33 C38 C40 111.4(5) . . ?
C40 C38 H38 106.7 . . ?
C39 C38 C33 112.4(5) . . ?
C39 C38 H38 106.7 . . ?
C39 C38 C40 112.5(6) . . ?
C69 C73 H73 107.1 . . ?
C75 C73 H73 107.1 . . ?
C75 C73 C69 111.3(5) . . ?
C74 C73 H73 107.1 . . ?
C74 C73 C69 112.2(6) . . ?
C74 C73 C75 111.6(6) . . ?
C64 C69 C68 117.4(5) . . ?
C64 C69 C73 122.1(5) . . ?
C68 C69 C73 120.5(5) . . ?
C65 C70 H70 107.8 . . ?
C65 C70 C72 110.6(6) . . ?
C65 C70 C71 111.6(5) . . ?
C72 C70 H70 107.8 . . ?
C72 C70 C71 111.2(7) . . ?
C71 C70 H70 107.8 . . ?
C51 C50 C49 121.2(5) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C36 C35 H35 120.4 . . ?
C36 C35 C34 119.3(4) . . ?
C34 C35 H35 120.4 . . ?
C33 C34 C35 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C65 C66 H66 118.4 . . ?
C67 C66 C65 123.1(5) . . ?
C67 C66 H66 118.4 . . ?
C37 C41 H41 107.6 . . ?
C43 C41 C37 110.6(5) . . ?
C43 C41 H41 107.6 . . ?
C43 C41 C42 110.8(5) . . ?
C42 C41 C37 112.4(5) . . ?
C42 C41 H41 107.6 . . ?
C68 C67 H67 120.5 . . ?
C66 C67 C68 119.0(5) . . ?
C66 C67 H67 120.5 . . ?
C13 C8 O14 117.4(5) . . ?
C9 C8 O14 120.6(5) . . ?
C9 C8 C13 122.0(6) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.5(6) . . ?
C12 C13 H13 120.2 . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11 119.2(6) . . ?
C11 C12 H12 120.4 . . ?
C2 C1 O7 118.3(7) . . ?
C6 C1 O7 120.9(6) . . ?
C6 C1 C2 120.8(8) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C8 C9 H9 121.1 . . ?
C8 C9 C10 117.9(6) . . ?
C10 C9 H9 121.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(9) . . ?
C3 C2 H2 120.9 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(6) . . ?
C11 C10 H10 119.3 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(7) . . ?
C10 C11 H11 120.0 . . ?
C1 C6 H6 119.2 . . ?
C1 C6 C5 121.7(9) . . ?
C5 C6 H6 119.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(10) . . ?
C6 C5 C4 118.7(10) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(9) . . ?
C4 C3 H3 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C1 C2 C3 179.9(6) . . . . ?
O7 C1 C6 C5 -179.4(6) . . . . ?
O14 C8 C13 C12 177.8(5) . . . . ?
O14 C8 C9 C10 -177.9(5) . . . . ?
O76 C59 C48 C47 175.6(5) . . . . ?
O76 C59 C48 C49 -1.9(8) . . . . ?
N58 C59 C48 C47 -3.8(7) . . . . ?
N58 C59 C48 C49 178.7(4) . . . . ?
N58 C64 C65 C70 -1.4(7) . . . . ?
N58 C64 C65 C66 179.5(4) . . . . ?
N58 C64 C69 C68 -179.8(4) . . . . ?
N58 C64 C69 C73 -0.9(7) . . . . ?
N26 C32 C37 C36 -178.1(4) . . . . ?
N26 C32 C37 C41 -1.5(7) . . . . ?
N26 C32 C33 C38 -2.3(7) . . . . ?
N26 C32 C33 C34 178.3(4) . . . . ?
C78 C78 C52 C51 178.1(4) 2_576 . . 2_576 ?
C78 C78 C52 C53 -0.8(7) 2_576 . . . ?
C78 C55 C56 C57 -3.6(7) 2_576 . . . ?
C78 C55 C56 C60 176.7(4) 2_576 . . . ?
C78 C55 C54 C53 -0.1(7) 2_576 . . . ?
C78 C52 C53 C54 2.0(7) . . . . ?
C20 C46 C23 C24 3.2(6) 2_767 . . . ?
C20 C46 C23 C22 -176.9(4) 2_767 . . . ?
C20 C19 C18 C17 178.2(4) 2_767 . . . ?
C15 C30 C31 O45 178.6(4) . . . . ?
C15 C30 C31 N26 -0.2(6) . . . . ?
C15 C30 C29 C28 0.4(7) . . . . ?
C15 C25 C19 C20 -176.2(4) . . . 2_767 ?
C15 C25 C19 C18 4.6(6) . . . . ?
C15 C16 C17 C18 2.0(7) . . . . ?
C15 C16 C27 O44 -177.3(4) . . . . ?
C15 C16 C27 N26 1.0(6) . . . . ?
C30 C15 C25 C24 -1.0(6) . . . . ?
C30 C15 C25 C19 -179.9(4) . . . . ?
C30 C15 C16 C17 176.6(4) . . . . ?
C30 C15 C16 C27 -4.1(6) . . . . ?
C30 C29 C28 C24 -0.2(8) . . . . ?
C55 C78 C52 C51 -2.6(7) 2_576 . . 2_576 ?
C55 C78 C52 C53 178.4(4) 2_576 . . . ?
C55 C56 C57 C47 -177.8(4) . . . . ?
C55 C56 C57 C51 1.8(7) . . . . ?
C55 C56 C60 C61 179.0(4) . . . . ?
C55 C54 C53 C52 -1.6(8) . . . . ?
C46 C20 C21 C22 2.9(7) 2_767 . . . ?
C46 C46 C23 C24 -177.3(4) 2_767 . . . ?
C46 C46 C23 C22 2.6(7) 2_767 . . . ?
C46 C23 C22 C21 -3.1(7) . . . . ?
C47 C62 C63 O77 179.9(5) . . . . ?
C47 C62 C63 N58 -1.3(7) . . . . ?
C47 C62 C61 C60 0.5(7) . . . . ?
C47 C48 C49 C50 0.8(8) . . . . ?
C62 C47 C57 C56 -2.0(6) . . . . ?
C62 C47 C57 C51 178.4(4) . . . . ?
C62 C47 C48 C59 3.8(7) . . . . ?
C62 C47 C48 C49 -178.7(4) . . . . ?
C52 C51 C57 C47 -178.3(4) 2_576 . . . ?
C52 C51 C57 C56 2.1(7) 2_576 . . . ?
C52 C51 C50 C49 179.3(5) 2_576 . . . ?
C56 C55 C54 C53 179.0(4) . . . . ?
C56 C60 C61 C62 -0.5(8) . . . . ?
C32 N26 C31 O45 -3.0(6) . . . . ?
C32 N26 C31 C30 175.8(4) . . . . ?
C32 N26 C27 O44 2.1(7) . . . . ?
C32 N26 C27 C16 -176.2(4) . . . . ?
C32 C37 C41 C43 -93.9(6) . . . . ?
C32 C37 C41 C42 141.7(5) . . . . ?
C32 C33 C38 C40 119.5(6) . . . . ?
C32 C33 C38 C39 -113.1(6) . . . . ?
C32 C33 C34 C35 -1.1(7) . . . . ?
C51 C52 C53 C54 -177.0(4) 2_576 . . . ?
C24 C23 C22 C21 176.8(4) . . . . ?
C24 C25 C19 C20 4.9(6) . . . 2_767 ?
C24 C25 C19 C18 -174.3(4) . . . . ?
C23 C24 C25 C15 -177.2(4) . . . . ?
C23 C24 C25 C19 1.7(6) . . . . ?
C23 C24 C28 C29 177.7(4) . . . . ?
C23 C22 C21 C20 0.3(7) . . . . ?
C25 C15 C30 C31 -179.8(4) . . . . ?
C25 C15 C30 C29 0.2(7) . . . . ?
C25 C15 C16 C17 0.2(6) . . . . ?
C25 C15 C16 C27 179.4(4) . . . . ?
C25 C24 C23 C46 -5.8(6) . . . . ?
C25 C24 C23 C22 174.3(4) . . . . ?
C25 C24 C28 C29 -0.5(7) . . . . ?
C25 C19 C18 C17 -2.6(7) . . . . ?
C57 C47 C62 C63 179.8(4) . . . . ?
C57 C47 C62 C61 0.8(7) . . . . ?
C57 C47 C48 C59 -177.2(4) . . . . ?
C57 C47 C48 C49 0.3(7) . . . . ?
C57 C56 C60 C61 -0.8(7) . . . . ?
C57 C51 C50 C49 1.3(8) . . . . ?
C31 N26 C32 C37 -83.9(5) . . . . ?
C31 N26 C32 C33 97.6(5) . . . . ?
C31 N26 C27 O44 -178.9(4) . . . . ?
C31 N26 C27 C16 2.8(7) . . . . ?
C31 C30 C29 C28 -179.6(4) . . . . ?
C19 C20 C21 C22 -176.3(4) 2_767 . . . ?
C19 C18 C17 C16 -0.7(7) . . . . ?
C16 C15 C30 C31 3.7(7) . . . . ?
C16 C15 C30 C29 -176.2(4) . . . . ?
C16 C15 C25 C24 175.5(4) . . . . ?
C16 C15 C25 C19 -3.4(6) . . . . ?
C54 C55 C56 C57 177.4(4) . . . . ?
C54 C55 C56 C60 -2.3(7) . . . . ?
C29 C30 C31 O45 -1.4(7) . . . . ?
C29 C30 C31 N26 179.8(4) . . . . ?
C17 C16 C27 O44 2.0(7) . . . . ?
C17 C16 C27 N26 -179.8(4) . . . . ?
C59 N58 C63 O77 -179.9(5) . . . . ?
C59 N58 C63 C62 1.3(7) . . . . ?
C59 N58 C64 C65 93.9(5) . . . . ?
C59 N58 C64 C69 -85.6(5) . . . . ?
C59 C48 C49 C50 178.3(5) . . . . ?
C60 C56 C57 C47 2.0(7) . . . . ?
C60 C56 C57 C51 -178.5(4) . . . . ?
C27 N26 C32 C37 95.2(5) . . . . ?
C27 N26 C32 C33 -83.3(5) . . . . ?
C27 N26 C31 O45 178.0(4) . . . . ?
C27 N26 C31 C30 -3.2(6) . . . . ?
C27 C16 C17 C18 -177.3(4) . . . . ?
C48 C47 C62 C63 -1.2(7) . . . . ?
C48 C47 C62 C61 179.8(4) . . . . ?
C48 C47 C57 C56 179.0(4) . . . . ?
C48 C47 C57 C51 -0.6(7) . . . . ?
C48 C49 C50 C51 -1.6(9) . . . . ?
C63 N58 C59 O76 -178.2(5) . . . . ?
C63 N58 C59 C48 1.2(7) . . . . ?
C63 N58 C64 C65 -89.8(5) . . . . ?
C63 N58 C64 C69 90.7(5) . . . . ?
C63 C62 C61 C60 -178.5(4) . . . . ?
C36 C37 C41 C43 82.5(6) . . . . ?
C36 C37 C41 C42 -41.8(7) . . . . ?
C36 C35 C34 C33 2.0(8) . . . . ?
C61 C62 C63 O77 -1.1(7) . . . . ?
C61 C62 C63 N58 177.7(4) . . . . ?
C28 C24 C23 C46 176.0(4) . . . . ?
C28 C24 C23 C22 -3.9(7) . . . . ?
C28 C24 C25 C15 1.1(6) . . . . ?
C28 C24 C25 C19 -180.0(4) . . . . ?
C64 N58 C59 O76 -2.2(7) . . . . ?
C64 N58 C59 C48 177.2(4) . . . . ?
C64 N58 C63 O77 4.1(7) . . . . ?
C64 N58 C63 C62 -174.7(4) . . . . ?
C64 C65 C70 C72 -105.3(7) . . . . ?
C64 C65 C70 C71 130.3(6) . . . . ?
C64 C65 C66 C67 0.2(8) . . . . ?
C65 C64 C69 C68 0.8(8) . . . . ?
C65 C64 C69 C73 179.6(5) . . . . ?
C65 C66 C67 C68 0.9(9) . . . . ?
C37 C32 C33 C38 179.3(5) . . . . ?
C37 C32 C33 C34 -0.1(7) . . . . ?
C37 C36 C35 C34 -1.8(8) . . . . ?
C33 C32 C37 C36 0.4(7) . . . . ?
C33 C32 C37 C41 176.9(5) . . . . ?
C38 C33 C34 C35 179.5(5) . . . . ?
C69 C64 C65 C70 178.0(5) . . . . ?
C69 C64 C65 C66 -1.1(7) . . . . ?
C69 C68 C67 C66 -1.2(8) . . . . ?
C70 C65 C66 C67 -178.9(5) . . . . ?
C50 C51 C57 C47 -0.2(7) . . . . ?
C50 C51 C57 C56 -179.8(4) . . . . ?
C35 C36 C37 C32 0.6(7) . . . . ?
C35 C36 C37 C41 -176.1(5) . . . . ?
C34 C33 C38 C40 -61.0(7) . . . . ?
C34 C33 C38 C39 66.3(7) . . . . ?
C66 C65 C70 C72 73.7(7) . . . . ?
C66 C65 C70 C71 -50.6(8) . . . . ?
C67 C68 C69 C64 0.4(8) . . . . ?
C67 C68 C69 C73 -178.5(5) . . . . ?
C8 C13 C12 C11 -0.2(9) . . . . ?
C8 C9 C10 C11 0.5(11) . . . . ?
C13 C8 C9 C10 -1.0(10) . . . . ?
C13 C12 C11 C10 -0.3(11) . . . . ?
C1 C2 C3 C4 0.7(13) . . . . ?
C1 C6 C5 C4 -1.6(13) . . . . ?
C9 C8 C13 C12 0.8(9) . . . . ?
C9 C10 C11 C12 0.1(11) . . . . ?
C75 C73 C69 C64 -111.6(6) . . . . ?
C75 C73 C69 C68 67.2(7) . . . . ?
C2 C1 C6 C5 1.7(13) . . . . ?
C6 C1 C2 C3 -1.3(12) . . . . ?
C74 C73 C69 C64 122.6(7) . . . . ?
C74 C73 C69 C68 -58.6(8) . . . . ?
C5 C4 C3 C2 -0.6(15) . . . . ?
C3 C4 C5 C6 1.0(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 1.958
_oxdiff_exptl_absorpt_empirical_full_min 0.636
