# Supplementary Information (SI) for Chemical Science.
# 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_by3-2g_sq
_database_code_depnum_ccdc_archive 'CCDC 2375475'
loop_
_audit_author_name
_audit_author_address
'Wenbing Yuan'
;Foshan University
China
;
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        H8ETTOB-HOF
_chemical_formula_moiety         'C82 H56 N4 O16'
_chemical_formula_sum            'C82 H56 N4 O16'
_chemical_formula_weight         1353.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   43.8500(5)
_cell_length_b                   9.0884(2)
_cell_length_c                   44.6050(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17776.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      74.9770
_cell_measurement_theta_min      3.9420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            64822
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.254
_diffrn_reflns_theta_min         3.964
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  32.00   0.50    5.00    --    0.00  26.00-163.00   50
  2  ω    -40.00 -15.00   0.50    5.00    --    0.00 -26.00  33.00   50
  3  ω     46.00  71.00   0.50   20.00    --  101.30 -26.00  33.00   50
  4  ω    108.00 133.00   0.50   20.00    --  101.30  26.00-163.00   50
  5  ω    -34.00  39.00   0.50    5.00    --    0.00  82.00-180.00  146
  6  ω     61.00 133.00   0.50   20.00    --  101.30 -77.00-180.00  144
  7  ω     75.00 128.00   0.50   20.00    --  101.30  57.00  60.00  106
  8  ω    132.00 189.00   0.50   20.00    --  101.30  57.00  60.00  114
  9  ω     12.00  41.00   0.50   20.00    --  101.30 -19.00-120.00   58
 10  ω     48.00 134.00   0.50   20.00    --  101.30 -19.00-120.00  172
 11  ω     12.00  55.00   0.50   20.00    --  101.30 -77.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0347877000
_diffrn_orient_matrix_UB_12      -0.0030082000
_diffrn_orient_matrix_UB_13      0.0048464000
_diffrn_orient_matrix_UB_21      0.0020724000
_diffrn_orient_matrix_UB_22      0.1613091000
_diffrn_orient_matrix_UB_23      -0.0104331000
_diffrn_orient_matrix_UB_31      -0.0045062000
_diffrn_orient_matrix_UB_32      0.0521882000
_diffrn_orient_matrix_UB_33      0.0325455000
_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 (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9384
_reflns_number_total             17947
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         17947
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1564P)²+7.5661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2791
_refine_ls_wR_factor_ref         0.3149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1 of O1, H11 of O11, H9 of O9, H15 of O15
 At 1.5 times of:
  H7 of O7, H6 of O6, H14 of O14, H3 of O3
2. Rigid bond restraints
 C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7A), C8(H8), C10(H10), C11(H11A), C13(H13), C14(H14A),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40),
 C41(H41), C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51), C53(H53),
  C54(H54), C56(H56), C57(H57), C59(H59), C60(H60), C63(H63), C64(H64),
 C66(H66), C67(H67), C69(H69), C70(H70), C72(H72), C73(H73), C76(H76), C77(H77),
  C79(H79), C80(H80)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O6(H6), O7(H7), O9(H9), O11(H11), O14(H14), O15(H15)
;
_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
O1 O 0.41347(10) 0.1196(7) 0.53612(8) 0.1331(18) Uani 1 1 d . . . . .
H1 H 0.413160 0.140632 0.554455 0.160 Uiso 1 1 calc R U . . .
O2 O 0.37145(10) 0.2539(7) 0.53473(8) 0.1370(18) Uani 1 1 d . . . . .
O3 O 0.26477(6) 0.3402(4) 0.34621(8) 0.0897(10) Uani 1 1 d . . . . .
H3 H 0.251224 0.394627 0.338853 0.135 Uiso 1 1 calc R U . . .
O4 O 0.29498(6) 0.4883(4) 0.31935(7) 0.0795(9) Uani 1 1 d . . . . .
O5 O 0.28024(6) -0.0269(4) 0.32152(7) 0.0809(9) Uani 1 1 d . . . . .
O6 O 0.25061(6) 0.1108(4) 0.29139(7) 0.0874(10) Uani 1 1 d . . . . .
H6 H 0.236845 0.080227 0.302907 0.131 Uiso 1 1 calc R U . . .
O7 O 0.36239(8) 0.2154(6) 0.09265(7) 0.1094(13) Uani 1 1 d . . . . .
H7 H 0.366036 0.214789 0.074161 0.164 Uiso 1 1 calc R U . . .
O8 O 0.40665(8) 0.3350(5) 0.09448(7) 0.0944(11) Uani 1 1 d . . . . .
O9 O 0.58842(7) 0.1173(4) 0.08126(6) 0.0830(9) Uani 1 1 d . . . . .
H9 H 0.592187 0.118675 0.062802 0.100 Uiso 1 1 calc R U . . .
O10 O 0.63166(7) 0.2469(5) 0.08206(6) 0.0930(11) Uani 1 1 d . . . . .
O11 O 0.73785(5) 0.3336(4) 0.27796(7) 0.0802(9) Uani 1 1 d . . . . .
H11 H 0.751704 0.381920 0.286446 0.096 Uiso 1 1 calc R U . . .
O12 O 0.70826(5) 0.4801(4) 0.30597(6) 0.0689(8) Uani 1 1 d . . . . .
O13 O 0.71620(6) -0.0374(4) 0.30471(7) 0.0758(8) Uani 1 1 d . . . . .
O14 O 0.74570(5) 0.1034(4) 0.33377(6) 0.0792(9) Uani 1 1 d . . . . .
H14 H 0.759547 0.057758 0.324661 0.119 Uiso 1 1 calc R U . . .
O15 O 0.63143(9) 0.2500(6) 0.52410(8) 0.1281(17) Uani 1 1 d . . . . .
H15 H 0.629649 0.270662 0.542373 0.154 Uiso 1 1 calc R U . . .
O16 O 0.59001(9) 0.3887(5) 0.52251(7) 0.1110(13) Uani 1 1 d . . . . .
N1 N 0.39432(7) 0.1366(5) 0.39553(7) 0.0700(10) Uani 1 1 d . . . . .
N2 N 0.38191(6) 0.2313(4) 0.23465(7) 0.0613(9) Uani 1 1 d . . . . .
N3 N 0.60731(6) 0.1837(4) 0.22269(6) 0.0582(8) Uani 1 1 d . . . . .
N4 N 0.61511(6) 0.2972(5) 0.38239(7) 0.0704(10) Uani 1 1 d . . . . .
C1 C 0.50094(7) 0.2023(5) 0.32375(8) 0.0561(10) Uani 1 1 d . . . . .
C2 C 0.49838(7) 0.1969(5) 0.29313(8) 0.0527(9) Uani 1 1 d . . . . .
C3 C 0.47465(7) 0.1776(5) 0.34411(8) 0.0563(10) Uani 1 1 d . . . . .
C4 C 0.46998(7) 0.2655(5) 0.36913(8) 0.0639(11) Uani 1 1 d . . . . .
H4 H 0.484798 0.337602 0.374210 0.077 Uiso 1 1 calc R U . . .
C5 C 0.44406(8) 0.2506(5) 0.38702(8) 0.0664(11) Uani 1 1 d . . . . .
H5 H 0.440970 0.313429 0.403773 0.080 Uiso 1 1 calc R U . . .
C6 C 0.42289(8) 0.1429(5) 0.37999(8) 0.0648(11) Uani 1 1 d . . . . .
C7 C 0.42802(8) 0.0501(5) 0.35592(8) 0.0618(10) Uani 1 1 d . . . . .
H7A H 0.413716 -0.025161 0.351360 0.074 Uiso 1 1 calc R U . . .
C8 C 0.45364(8) 0.0663(5) 0.33863(8) 0.0602(10) Uani 1 1 d . . . . .
H8 H 0.457116 -0.000060 0.322532 0.072 Uiso 1 1 calc R U . . .
C9 C 0.39454(9) 0.1450(6) 0.42714(9) 0.0780(14) Uani 1 1 d . . . . .
C10 C 0.41313(11) 0.0542(8) 0.44337(11) 0.0976(18) Uani 1 1 d . . . . .
H10 H 0.425599 -0.017113 0.433774 0.117 Uiso 1 1 calc R U . . .
C11 C 0.41320(11) 0.0705(7) 0.47599(12) 0.1013(18) Uani 1 1 d . U . . .
H11A H 0.426175 0.012789 0.488340 0.122 Uiso 1 1 calc R U . . .
C12 C 0.39310(11) 0.1761(8) 0.48832(12) 0.0971(18) Uani 1 1 d . U . . .
C13 C 0.37502(13) 0.2608(8) 0.47273(12) 0.111(2) Uani 1 1 d . . . . .
H13 H 0.361711 0.328412 0.482345 0.133 Uiso 1 1 calc R U . . .
C14 C 0.37579(12) 0.2493(7) 0.44167(11) 0.0985(17) Uani 1 1 d . . . . .
H14A H 0.363427 0.312988 0.429957 0.118 Uiso 1 1 calc R U . . .
C15 C 0.39198(11) 0.1838(8) 0.52310(14) 0.108(2) Uani 1 1 d . . . . .
C16 C 0.36886(8) 0.1937(6) 0.38006(8) 0.0682(12) Uani 1 1 d . . . . .
C17 C 0.33954(9) 0.1451(6) 0.38763(10) 0.0818(14) Uani 1 1 d . . . . .
H17 H 0.336960 0.069893 0.402201 0.098 Uiso 1 1 calc R U . . .
C18 C 0.31457(9) 0.2064(6) 0.37394(10) 0.0813(14) Uani 1 1 d . . . . .
H18 H 0.294715 0.174427 0.379436 0.098 Uiso 1 1 calc R U . . .
C19 C 0.31789(8) 0.3152(5) 0.35201(9) 0.0669(11) Uani 1 1 d . . . . .
C20 C 0.34714(8) 0.3548(5) 0.34352(9) 0.0654(11) Uani 1 1 d . . . . .
H20 H 0.349883 0.425311 0.328022 0.079 Uiso 1 1 calc R U . . .
C21 C 0.37220(8) 0.2940(5) 0.35712(9) 0.0680(12) Uani 1 1 d . . . . .
H21 H 0.392061 0.321277 0.350664 0.082 Uiso 1 1 calc R U . . .
C22 C 0.29152(8) 0.3870(6) 0.33790(10) 0.0751(13) Uani 1 1 d . . . . .
C23 C 0.46799(7) 0.2048(5) 0.27786(8) 0.0569(10) Uani 1 1 d . . . . .
C24 C 0.44498(7) 0.2970(5) 0.28855(8) 0.0590(10) Uani 1 1 d . . . . .
H24 H 0.448691 0.355861 0.305772 0.071 Uiso 1 1 calc R U . . .
C25 C 0.41683(7) 0.3044(5) 0.27455(8) 0.0562(10) Uani 1 1 d . . . . .
H25 H 0.401393 0.366428 0.282522 0.067 Uiso 1 1 calc R U . . .
C26 C 0.41101(7) 0.2231(5) 0.24930(8) 0.0584(10) Uani 1 1 d . . . . .
C27 C 0.43362(7) 0.1279(5) 0.23838(8) 0.0599(10) Uani 1 1 d . . . . .
H27 H 0.429598 0.066888 0.221547 0.072 Uiso 1 1 calc R U . . .
C28 C 0.46195(7) 0.1236(5) 0.25235(8) 0.0597(10) Uani 1 1 d . . . . .
H28 H 0.477553 0.063330 0.244144 0.072 Uiso 1 1 calc R U . . .
C29 C 0.35568(7) 0.2019(5) 0.25249(8) 0.0595(10) Uani 1 1 d . . . . .
C029 C 0.60916(10) 0.1817(6) 0.09503(9) 0.0728(12) Uani 1 1 d . . . . .
C30 C 0.35795(8) 0.1108(5) 0.27749(8) 0.0591(10) Uani 1 1 d . . . . .
H30 H 0.377302 0.073841 0.283423 0.071 Uiso 1 1 calc R U . . .
C31 C 0.33244(8) 0.0741(5) 0.29360(9) 0.0627(10) Uani 1 1 d . . . . .
H31 H 0.334367 0.014294 0.310971 0.075 Uiso 1 1 calc R U . . .
C32 C 0.30367(8) 0.1234(5) 0.28479(9) 0.0643(11) Uani 1 1 d . . . . .
C33 C 0.30154(8) 0.2227(5) 0.26138(9) 0.0686(12) Uani 1 1 d . . . . .
H33 H 0.282277 0.263090 0.256166 0.082 Uiso 1 1 calc R U . . .
C34 C 0.32739(8) 0.2636(5) 0.24544(8) 0.0633(11) Uani 1 1 d . . . . .
H34 H 0.325827 0.333620 0.229709 0.076 Uiso 1 1 calc R U . . .
C35 C 0.27689(8) 0.0649(6) 0.30086(10) 0.0697(12) Uani 1 1 d . . . . .
C36 C 0.38112(8) 0.2410(5) 0.20307(8) 0.0611(10) Uani 1 1 d . . . . .
C37 C 0.35641(9) 0.1933(5) 0.18559(9) 0.0667(11) Uani 1 1 d . . . . .
H37 H 0.338727 0.154655 0.195045 0.080 Uiso 1 1 calc R U . . .
C38 C 0.35770(10) 0.2024(5) 0.15474(9) 0.0719(12) Uani 1 1 d . . . . .
H38 H 0.340780 0.169749 0.143222 0.086 Uiso 1 1 calc R U . . .
C39 C 0.38315(10) 0.2579(5) 0.14017(10) 0.0725(12) Uani 1 1 d . . . . .
C40 C 0.40738(10) 0.3105(5) 0.15726(9) 0.0707(12) Uani 1 1 d . . . . .
H40 H 0.424535 0.353910 0.147716 0.085 Uiso 1 1 calc R U . . .
C41 C 0.40642(9) 0.2993(5) 0.18794(9) 0.0639(11) Uani 1 1 d . . . . .
H41 H 0.423438 0.332167 0.199290 0.077 Uiso 1 1 calc R U . . .
C42 C 0.38519(11) 0.2736(6) 0.10678(11) 0.0818(14) Uani 1 1 d . . . . .
C43 C 0.52544(7) 0.1862(5) 0.27353(8) 0.0552(9) Uani 1 1 d . . . . .
C44 C 0.52736(8) 0.2623(5) 0.24641(8) 0.0580(10) Uani 1 1 d . . . . .
H44 H 0.510121 0.315653 0.239462 0.070 Uiso 1 1 calc R U . . .
C45 C 0.55375(8) 0.2619(5) 0.22939(9) 0.0630(11) Uani 1 1 d . . . . .
H45 H 0.554692 0.317689 0.211404 0.076 Uiso 1 1 calc R U . . .
C46 C 0.57889(7) 0.1801(5) 0.23851(8) 0.0582(10) Uani 1 1 d . . . . .
C47 C 0.57670(7) 0.0952(5) 0.26448(8) 0.0552(9) Uani 1 1 d . . . . .
H47 H 0.593341 0.035332 0.270578 0.066 Uiso 1 1 calc R U . . .
C48 C 0.55046(7) 0.0984(5) 0.28115(7) 0.0552(9) Uani 1 1 d . . . . .
H48 H 0.549209 0.038543 0.298568 0.066 Uiso 1 1 calc R U . . .
C49 C 0.60795(8) 0.1867(5) 0.19111(8) 0.0589(10) Uani 1 1 d . . . . .
C50 C 0.58404(8) 0.1231(5) 0.17450(9) 0.0641(11) Uani 1 1 d . . . . .
H50 H 0.567415 0.079463 0.184877 0.077 Uiso 1 1 calc R U . . .
C51 C 0.58410(8) 0.1224(5) 0.14379(8) 0.0602(10) Uani 1 1 d . . . . .
H51 H 0.567487 0.080074 0.133180 0.072 Uiso 1 1 calc R U . . .
C52 C 0.60853(8) 0.1838(5) 0.12800(8) 0.0623(10) Uani 1 1 d . . . . .
C53 C 0.63207(9) 0.2477(5) 0.14421(8) 0.0633(10) Uani 1 1 d . . . . .
H53 H 0.648762 0.290498 0.133812 0.076 Uiso 1 1 calc R U . . .
C54 C 0.63173(8) 0.2502(5) 0.17518(8) 0.0604(10) Uani 1 1 d . . . . .
H54 H 0.647983 0.296060 0.185713 0.072 Uiso 1 1 calc R U . . .
C55 C 0.63343(7) 0.2204(5) 0.23982(8) 0.0557(9) Uani 1 1 d . . . . .
C56 C 0.66216(8) 0.1670(5) 0.23272(9) 0.0628(11) Uani 1 1 d . . . . .
H56 H 0.664278 0.095887 0.217249 0.075 Uiso 1 1 calc R U . . .
C57 C 0.68782(8) 0.2158(5) 0.24788(9) 0.0644(11) Uani 1 1 d . . . . .
H57 H 0.707416 0.180630 0.242306 0.077 Uiso 1 1 calc R U . . .
C58 C 0.68491(8) 0.3164(5) 0.27131(8) 0.0611(10) Uani 1 1 d . . . . .
C59 C 0.65533(8) 0.3575(5) 0.28018(8) 0.0629(11) Uani 1 1 d . . . . .
H59 H 0.652778 0.417504 0.297445 0.075 Uiso 1 1 calc R U . . .
C60 C 0.63028(8) 0.3133(5) 0.26456(9) 0.0631(11) Uani 1 1 d . . . . .
H60 H 0.610590 0.345678 0.270519 0.076 Uiso 1 1 calc R U . . .
C61 C 0.71137(8) 0.3825(5) 0.28657(9) 0.0612(10) Uani 1 1 d . . . . .
C62 C 0.53039(7) 0.2312(5) 0.33913(8) 0.0570(10) Uani 1 1 d . . . . .
C63 C 0.54983(7) 0.3444(5) 0.33041(8) 0.0601(10) Uani 1 1 d . . . . .
H63 H 0.544082 0.406632 0.314252 0.072 Uiso 1 1 calc R U . . .
C64 C 0.57736(8) 0.3682(5) 0.34477(8) 0.0636(11) Uani 1 1 d . . . . .
H64 H 0.590364 0.445582 0.338325 0.076 Uiso 1 1 calc R U . . .
C65 C 0.58595(8) 0.2799(5) 0.36842(8) 0.0617(11) Uani 1 1 d . . . . .
C66 C 0.56651(8) 0.1691(5) 0.37827(9) 0.0669(12) Uani 1 1 d . . . . .
H66 H 0.572060 0.108549 0.394756 0.080 Uiso 1 1 calc R U . . .
C67 C 0.53873(8) 0.1481(5) 0.36362(8) 0.0599(10) Uani 1 1 d . . . . .
H67 H 0.525192 0.074312 0.370735 0.072 Uiso 1 1 calc R U . . .
C68 C 0.64104(8) 0.2427(6) 0.36698(8) 0.0664(12) Uani 1 1 d . . . . .
C69 C 0.63790(8) 0.1396(5) 0.34438(8) 0.0615(10) Uani 1 1 d . . . . .
H69 H 0.618145 0.107690 0.338534 0.074 Uiso 1 1 calc R U . . .
C70 C 0.66331(8) 0.0830(5) 0.33031(9) 0.0641(11) Uani 1 1 d . . . . .
H70 H 0.660978 0.012966 0.314671 0.077 Uiso 1 1 calc R U . . .
C71 C 0.69248(8) 0.1281(5) 0.33893(8) 0.0627(11) Uani 1 1 d . . . . .
C72 C 0.69532(8) 0.2358(6) 0.36068(9) 0.0729(13) Uani 1 1 d . . . . .
H72 H 0.715043 0.270016 0.366083 0.087 Uiso 1 1 calc R U . . .
C73 C 0.67008(8) 0.2943(6) 0.37462(9) 0.0756(13) Uani 1 1 d . . . . .
H73 H 0.672361 0.369117 0.389316 0.091 Uiso 1 1 calc R U . . .
C74 C 0.71921(8) 0.0584(6) 0.32431(9) 0.0673(11) Uani 1 1 d . . . . .
C75 C 0.61519(8) 0.3052(6) 0.41435(9) 0.0731(13) Uani 1 1 d . . . . .
C76 C 0.63399(9) 0.2142(7) 0.43150(10) 0.0874(16) Uani 1 1 d . . . . .
H76 H 0.647785 0.148824 0.421900 0.105 Uiso 1 1 calc R U . . .
C77 C 0.63256(10) 0.2192(8) 0.46252(10) 0.0999(19) Uani 1 1 d . . . . .
H77 H 0.645274 0.156734 0.474157 0.120 Uiso 1 1 calc R U . . .
C78 C 0.61266(9) 0.3148(7) 0.47651(10) 0.0828(15) Uani 1 1 d . . . . .
C79 C 0.59365(11) 0.4042(7) 0.45973(10) 0.0890(15) Uani 1 1 d . . . . .
H79 H 0.579655 0.468334 0.469410 0.107 Uiso 1 1 calc R U . . .
C80 C 0.59520(10) 0.3996(7) 0.42827(10) 0.0867(15) Uani 1 1 d . . . . .
H80 H 0.582426 0.461704 0.416618 0.104 Uiso 1 1 calc R U . . .
C81 C 0.61172(11) 0.3154(7) 0.50969(11) 0.0897(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C15 1.252(7) . ?
O2 C15 1.219(7) . ?
O3 H3 0.8400 . ?
O3 C22 1.302(5) . ?
O4 C22 1.247(5) . ?
O5 C35 1.252(5) . ?
O6 H6 0.8400 . ?
O6 C35 1.296(5) . ?
O7 H7 0.8400 . ?
O7 C42 1.295(5) . ?
O8 C42 1.224(6) . ?
O9 H9 0.8400 . ?
O9 C029 1.243(5) . ?
O10 C029 1.288(5) . ?
O11 H11 0.8400 . ?
O11 C61 1.301(4) . ?
O12 C61 1.246(5) . ?
O13 C74 1.241(5) . ?
O14 H14 0.8400 . ?
O14 C74 1.301(4) . ?
O15 H15 0.8400 . ?
O15 C81 1.230(6) . ?
O16 C81 1.294(6) . ?
N1 C6 1.433(4) . ?
N1 C9 1.412(5) . ?
N1 C16 1.411(5) . ?
N2 C26 1.436(4) . ?
N2 C29 1.424(5) . ?
N2 C36 1.412(5) . ?
N3 C46 1.432(4) . ?
N3 C49 1.409(5) . ?
N3 C55 1.417(4) . ?
N4 C65 1.431(4) . ?
N4 C68 1.418(5) . ?
N4 C75 1.427(5) . ?
C1 C2 1.371(5) . ?
C1 C3 1.484(4) . ?
C1 C62 1.486(4) . ?
C2 C23 1.498(4) . ?
C2 C43 1.477(4) . ?
C3 C4 1.388(5) . ?
C3 C8 1.390(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(6) . ?
C6 C7 1.383(6) . ?
C7 H7A 0.9500 . ?
C7 C8 1.371(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(7) . ?
C9 C14 1.412(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.462(7) . ?
C11 H11A 0.9500 . ?
C11 C12 1.414(8) . ?
C12 C13 1.306(8) . ?
C12 C15 1.554(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(7) . ?
C14 H14A 0.9500 . ?
C16 C17 1.401(5) . ?
C16 C21 1.378(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(6) . ?
C19 C20 1.385(5) . ?
C19 C22 1.469(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(6) . ?
C21 H21 0.9500 . ?
C23 C24 1.396(5) . ?
C23 C28 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(5) . ?
C26 C27 1.403(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(5) . ?
C29 C34 1.397(5) . ?
C029 C52 1.471(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(5) . ?
C32 C33 1.383(6) . ?
C32 C35 1.475(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(5) . ?
C34 H34 0.9500 . ?
C36 C37 1.403(5) . ?
C36 C41 1.402(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(6) . ?
C39 C40 1.392(6) . ?
C39 C42 1.499(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(5) . ?
C41 H41 0.9500 . ?
C43 C44 1.396(5) . ?
C43 C48 1.398(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(5) . ?
C46 C47 1.395(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.408(5) . ?
C49 C54 1.387(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.370(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.398(5) . ?
C52 C53 1.388(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(5) . ?
C55 C60 1.397(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(6) . ?
C58 C59 1.406(5) . ?
C58 C61 1.474(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.362(5) . ?
C60 H60 0.9500 . ?
C62 C63 1.392(6) . ?
C62 C67 1.378(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(6) . ?
C65 C66 1.391(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.395(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.383(6) . ?
C68 C73 1.399(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.379(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.397(5) . ?
C71 C72 1.384(6) . ?
C71 C74 1.484(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.376(5) . ?
C73 H73 0.9500 . ?
C75 C76 1.396(7) . ?
C75 C80 1.375(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.385(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.381(7) . ?
C78 C79 1.384(7) . ?
C78 C81 1.481(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.406(6) . ?
C80 H80 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
C15 O1 H1 109.5 . . ?
C22 O3 H3 109.5 . . ?
C35 O6 H6 109.5 . . ?
C42 O7 H7 109.5 . . ?
C029 O9 H9 109.5 . . ?
C61 O11 H11 109.5 . . ?
C74 O14 H14 109.5 . . ?
C81 O15 H15 109.5 . . ?
C9 N1 C6 118.4(3) . . ?
C16 N1 C6 116.1(3) . . ?
C16 N1 C9 118.3(3) . . ?
C29 N2 C26 117.0(3) . . ?
C36 N2 C26 118.6(3) . . ?
C36 N2 C29 123.3(3) . . ?
C49 N3 C46 120.7(3) . . ?
C49 N3 C55 121.2(3) . . ?
C55 N3 C46 116.3(3) . . ?
C68 N4 C65 117.8(3) . . ?
C68 N4 C75 120.0(3) . . ?
C75 N4 C65 116.3(3) . . ?
C2 C1 C3 122.7(3) . . ?
C2 C1 C62 122.5(3) . . ?
C3 C1 C62 114.8(3) . . ?
C1 C2 C23 121.6(3) . . ?
C1 C2 C43 121.7(3) . . ?
C43 C2 C23 116.7(3) . . ?
C4 C3 C1 121.3(3) . . ?
C4 C3 C8 117.6(3) . . ?
C8 C3 C1 121.1(3) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 N1 120.3(4) . . ?
C7 C6 N1 119.6(4) . . ?
C7 C6 C5 119.8(3) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7A 119.9 . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.5(4) . . ?
C7 C8 H8 119.2 . . ?
C10 C9 N1 120.0(5) . . ?
C10 C9 C14 120.6(5) . . ?
C14 C9 N1 119.4(5) . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.8(6) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11A 121.5 . . ?
C12 C11 C10 117.0(5) . . ?
C12 C11 H11A 121.5 . . ?
C11 C12 C15 116.0(5) . . ?
C13 C12 C11 124.8(5) . . ?
C13 C12 C15 119.1(6) . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.1(6) . . ?
C14 C13 H13 120.9 . . ?
C9 C14 H14A 119.2 . . ?
C13 C14 C9 121.5(6) . . ?
C13 C14 H14A 119.2 . . ?
O1 C15 C12 114.7(5) . . ?
O2 C15 O1 127.1(6) . . ?
O2 C15 C12 118.2(6) . . ?
C17 C16 N1 119.5(4) . . ?
C21 C16 N1 121.5(3) . . ?
C21 C16 C17 119.0(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C22 122.1(4) . . ?
C20 C19 C18 118.1(4) . . ?
C20 C19 C22 119.7(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
O3 C22 C19 116.2(4) . . ?
O4 C22 O3 122.7(4) . . ?
O4 C22 C19 121.1(4) . . ?
C24 C23 C2 121.1(3) . . ?
C28 C23 C2 121.3(3) . . ?
C28 C23 C24 117.6(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 N2 120.7(3) . . ?
C25 C26 C27 119.1(3) . . ?
C27 C26 N2 120.1(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 121.7(3) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C30 C29 N2 120.1(3) . . ?
C30 C29 C34 118.8(3) . . ?
C34 C29 N2 121.1(4) . . ?
O9 C029 O10 123.7(4) . . ?
O9 C029 C52 119.1(4) . . ?
O10 C029 C52 117.2(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C35 117.8(4) . . ?
C33 C32 C31 118.9(4) . . ?
C33 C32 C35 123.3(3) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
O5 C35 O6 123.9(4) . . ?
O5 C35 C32 120.3(3) . . ?
O6 C35 C32 115.7(4) . . ?
C37 C36 N2 123.6(4) . . ?
C41 C36 N2 119.0(3) . . ?
C41 C36 C37 117.4(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.5(4) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C40 118.9(4) . . ?
C38 C39 C42 123.3(4) . . ?
C40 C39 C42 117.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 H41 118.9 . . ?
C40 C41 C36 122.1(4) . . ?
C40 C41 H41 118.9 . . ?
O7 C42 C39 113.5(5) . . ?
O8 C42 O7 124.2(5) . . ?
O8 C42 C39 122.3(4) . . ?
C44 C43 C2 121.9(3) . . ?
C44 C43 C48 116.5(3) . . ?
C48 C43 C2 121.6(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 N3 122.3(3) . . ?
C45 C46 C47 118.9(3) . . ?
C47 C46 N3 118.8(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 118.7 . . ?
C47 C48 C43 122.6(3) . . ?
C47 C48 H48 118.7 . . ?
C50 C49 N3 120.2(3) . . ?
C54 C49 N3 122.3(3) . . ?
C54 C49 C50 117.5(3) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.8(4) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C029 120.9(4) . . ?
C53 C52 C029 120.8(4) . . ?
C53 C52 C51 118.3(3) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.3(4) . . ?
C54 C53 H53 119.3 . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.9(4) . . ?
C53 C54 H54 119.6 . . ?
C56 C55 N3 122.0(4) . . ?
C56 C55 C60 118.8(3) . . ?
C60 C55 N3 119.2(3) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(4) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.1(3) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C59 118.0(3) . . ?
C57 C58 C61 122.8(3) . . ?
C59 C58 C61 119.2(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.4(4) . . ?
C60 C59 H59 119.3 . . ?
C55 C60 H60 119.9 . . ?
C59 C60 C55 120.2(3) . . ?
C59 C60 H60 119.9 . . ?
O11 C61 C58 115.3(4) . . ?
O12 C61 O11 123.1(4) . . ?
O12 C61 C58 121.6(3) . . ?
C63 C62 C1 122.3(3) . . ?
C67 C62 C1 120.0(3) . . ?
C67 C62 C63 117.7(3) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.4(4) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.1(4) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 N4 120.9(4) . . ?
C64 C65 C66 119.7(3) . . ?
C66 C65 N4 119.3(4) . . ?
C65 C66 H66 120.5 . . ?
C65 C66 C67 119.1(4) . . ?
C67 C66 H66 120.5 . . ?
C62 C67 C66 121.9(4) . . ?
C62 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
C69 C68 N4 120.7(3) . . ?
C69 C68 C73 119.7(3) . . ?
C73 C68 N4 119.7(4) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.3(3) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.4(4) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 C74 118.5(4) . . ?
C72 C71 C70 118.9(4) . . ?
C72 C71 C74 122.6(3) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 C71 121.2(4) . . ?
C73 C72 H72 119.4 . . ?
C68 C73 H73 120.2 . . ?
C72 C73 C68 119.5(4) . . ?
C72 C73 H73 120.2 . . ?
O13 C74 O14 122.9(4) . . ?
O13 C74 C71 121.7(3) . . ?
O14 C74 C71 115.4(4) . . ?
C76 C75 N4 121.2(4) . . ?
C80 C75 N4 118.8(4) . . ?
C80 C75 C76 119.9(4) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.1(5) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(5) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C79 120.4(4) . . ?
C77 C78 C81 118.2(5) . . ?
C79 C78 C81 121.4(5) . . ?
C78 C79 H79 120.2 . . ?
C78 C79 C80 119.5(5) . . ?
C80 C79 H79 120.2 . . ?
C75 C80 C79 120.0(5) . . ?
C75 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
O15 C81 O16 122.3(5) . . ?
O15 C81 C78 120.0(5) . . ?
O16 C81 C78 117.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 C029 C52 C51 -3.9(7) . . . . ?
O9 C029 C52 C53 176.6(4) . . . . ?
O10 C029 C52 C51 176.6(4) . . . . ?
O10 C029 C52 C53 -3.0(7) . . . . ?
N1 C6 C7 C8 172.3(4) . . . . ?
N1 C9 C10 C11 178.1(4) . . . . ?
N1 C9 C14 C13 179.4(5) . . . . ?
N1 C16 C17 C18 176.1(4) . . . . ?
N1 C16 C21 C20 -176.1(4) . . . . ?
N2 C26 C27 C28 178.5(4) . . . . ?
N2 C29 C30 C31 -175.6(4) . . . . ?
N2 C29 C34 C33 173.9(4) . . . . ?
N2 C36 C37 C38 -178.0(4) . . . . ?
N2 C36 C41 C40 179.2(4) . . . . ?
N3 C46 C47 C48 175.3(4) . . . . ?
N3 C49 C50 C51 -179.2(4) . . . . ?
N3 C49 C54 C53 178.2(4) . . . . ?
N3 C55 C56 C57 173.4(4) . . . . ?
N3 C55 C60 C59 -175.8(4) . . . . ?
N4 C65 C66 C67 -176.9(4) . . . . ?
N4 C68 C69 C70 -177.5(4) . . . . ?
N4 C68 C73 C72 176.8(4) . . . . ?
N4 C75 C76 C77 -176.9(5) . . . . ?
N4 C75 C80 C79 176.7(4) . . . . ?
C1 C2 C23 C24 38.2(6) . . . . ?
C1 C2 C23 C28 -143.2(4) . . . . ?
C1 C2 C43 C44 -141.2(4) . . . . ?
C1 C2 C43 C48 39.2(6) . . . . ?
C1 C3 C4 C5 174.8(4) . . . . ?
C1 C3 C8 C7 -174.8(4) . . . . ?
C1 C62 C63 C64 -179.1(4) . . . . ?
C1 C62 C67 C66 178.4(4) . . . . ?
C2 C1 C3 C4 -137.3(4) . . . . ?
C2 C1 C3 C8 42.1(6) . . . . ?
C2 C1 C62 C63 46.7(6) . . . . ?
C2 C1 C62 C67 -135.8(4) . . . . ?
C2 C23 C24 C25 -179.8(4) . . . . ?
C2 C23 C28 C27 178.7(4) . . . . ?
C2 C43 C44 C45 174.4(4) . . . . ?
C2 C43 C48 C47 -175.0(4) . . . . ?
C3 C1 C2 C23 16.2(6) . . . . ?
C3 C1 C2 C43 -165.1(4) . . . . ?
C3 C1 C62 C63 -134.1(4) . . . . ?
C3 C1 C62 C67 43.4(5) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C4 C3 C8 C7 4.7(6) . . . . ?
C4 C5 C6 N1 -172.2(4) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C5 C6 C7 C8 -1.3(6) . . . . ?
C6 N1 C9 C10 -51.1(6) . . . . ?
C6 N1 C9 C14 127.9(5) . . . . ?
C6 N1 C16 C17 156.1(4) . . . . ?
C6 N1 C16 C21 -22.3(6) . . . . ?
C6 C7 C8 C3 -1.8(6) . . . . ?
C8 C3 C4 C5 -4.6(6) . . . . ?
C9 N1 C6 C5 -48.0(6) . . . . ?
C9 N1 C6 C7 138.4(4) . . . . ?
C9 N1 C16 C17 -54.0(6) . . . . ?
C9 N1 C16 C21 127.5(5) . . . . ?
C9 C10 C11 C12 2.2(7) . . . . ?
C10 C9 C14 C13 -1.6(8) . . . . ?
C10 C11 C12 C13 -1.1(9) . . . . ?
C10 C11 C12 C15 175.9(5) . . . . ?
C11 C12 C13 C14 -1.3(10) . . . . ?
C11 C12 C15 O1 14.9(8) . . . . ?
C11 C12 C15 O2 -167.5(6) . . . . ?
C12 C13 C14 C9 2.7(9) . . . . ?
C13 C12 C15 O1 -167.9(6) . . . . ?
C13 C12 C15 O2 9.7(9) . . . . ?
C14 C9 C10 C11 -0.9(7) . . . . ?
C15 C12 C13 C14 -178.2(5) . . . . ?
C16 N1 C6 C5 101.8(5) . . . . ?
C16 N1 C6 C7 -71.8(5) . . . . ?
C16 N1 C9 C10 159.8(5) . . . . ?
C16 N1 C9 C14 -21.2(6) . . . . ?
C16 C17 C18 C19 1.3(8) . . . . ?
C17 C16 C21 C20 5.4(7) . . . . ?
C17 C18 C19 C20 2.8(7) . . . . ?
C17 C18 C19 C22 -177.4(5) . . . . ?
C18 C19 C20 C21 -2.8(7) . . . . ?
C18 C19 C22 O3 -2.2(7) . . . . ?
C18 C19 C22 O4 176.8(5) . . . . ?
C19 C20 C21 C16 -1.3(7) . . . . ?
C20 C19 C22 O3 177.5(4) . . . . ?
C20 C19 C22 O4 -3.4(7) . . . . ?
C21 C16 C17 C18 -5.3(7) . . . . ?
C22 C19 C20 C21 177.4(4) . . . . ?
C23 C2 C43 C44 37.6(6) . . . . ?
C23 C2 C43 C48 -142.1(4) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C23 C28 C27 -2.7(6) . . . . ?
C24 C25 C26 N2 -179.6(4) . . . . ?
C24 C25 C26 C27 2.3(6) . . . . ?
C25 C26 C27 C28 -3.4(6) . . . . ?
C26 N2 C29 C30 -27.1(6) . . . . ?
C26 N2 C29 C34 152.7(4) . . . . ?
C26 N2 C36 C37 154.1(4) . . . . ?
C26 N2 C36 C41 -24.9(6) . . . . ?
C26 C27 C28 C23 3.7(6) . . . . ?
C28 C23 C24 C25 1.5(6) . . . . ?
C29 N2 C26 C25 -55.0(5) . . . . ?
C29 N2 C26 C27 123.2(4) . . . . ?
C29 N2 C36 C37 -13.9(6) . . . . ?
C29 N2 C36 C41 167.1(4) . . . . ?
C29 C30 C31 C32 1.9(6) . . . . ?
C029 C52 C53 C54 -180.0(4) . . . . ?
C30 C29 C34 C33 -6.3(6) . . . . ?
C30 C31 C32 C33 -6.7(7) . . . . ?
C30 C31 C32 C35 172.5(4) . . . . ?
C31 C32 C33 C34 4.9(7) . . . . ?
C31 C32 C35 O5 -0.5(7) . . . . ?
C31 C32 C35 O6 -178.2(4) . . . . ?
C32 C33 C34 C29 1.6(7) . . . . ?
C33 C32 C35 O5 178.6(4) . . . . ?
C33 C32 C35 O6 1.0(7) . . . . ?
C34 C29 C30 C31 4.6(6) . . . . ?
C35 C32 C33 C34 -174.3(4) . . . . ?
C36 N2 C26 C25 136.3(4) . . . . ?
C36 N2 C26 C27 -45.6(6) . . . . ?
C36 N2 C29 C30 141.1(4) . . . . ?
C36 N2 C29 C34 -39.1(6) . . . . ?
C36 C37 C38 C39 0.1(7) . . . . ?
C37 C36 C41 C40 0.1(7) . . . . ?
C37 C38 C39 C40 -2.3(7) . . . . ?
C37 C38 C39 C42 -178.2(4) . . . . ?
C38 C39 C40 C41 3.4(7) . . . . ?
C38 C39 C42 O7 -7.3(7) . . . . ?
C38 C39 C42 O8 173.3(5) . . . . ?
C39 C40 C41 C36 -2.4(7) . . . . ?
C40 C39 C42 O7 176.8(5) . . . . ?
C40 C39 C42 O8 -2.7(8) . . . . ?
C41 C36 C37 C38 1.0(6) . . . . ?
C42 C39 C40 C41 179.6(4) . . . . ?
C43 C2 C23 C24 -140.6(4) . . . . ?
C43 C2 C23 C28 38.0(6) . . . . ?
C43 C44 C45 C46 2.4(7) . . . . ?
C44 C43 C48 C47 5.3(6) . . . . ?
C44 C45 C46 N3 -175.9(4) . . . . ?
C44 C45 C46 C47 2.0(6) . . . . ?
C45 C46 C47 C48 -2.7(6) . . . . ?
C46 N3 C49 C50 -28.3(6) . . . . ?
C46 N3 C49 C54 152.1(4) . . . . ?
C46 N3 C55 C56 150.3(4) . . . . ?
C46 N3 C55 C60 -29.9(5) . . . . ?
C46 C47 C48 C43 -1.1(6) . . . . ?
C48 C43 C44 C45 -6.0(6) . . . . ?
C49 N3 C46 C45 -39.7(6) . . . . ?
C49 N3 C46 C47 142.3(4) . . . . ?
C49 N3 C55 C56 -44.9(6) . . . . ?
C49 N3 C55 C60 134.9(4) . . . . ?
C49 C50 C51 C52 1.0(7) . . . . ?
C50 C49 C54 C53 -1.4(6) . . . . ?
C50 C51 C52 C029 179.0(4) . . . . ?
C50 C51 C52 C53 -1.5(6) . . . . ?
C51 C52 C53 C54 0.5(6) . . . . ?
C52 C53 C54 C49 1.0(7) . . . . ?
C54 C49 C50 C51 0.4(6) . . . . ?
C55 N3 C46 C45 125.2(4) . . . . ?
C55 N3 C46 C47 -52.8(5) . . . . ?
C55 N3 C49 C50 167.6(4) . . . . ?
C55 N3 C49 C54 -12.0(6) . . . . ?
C55 C56 C57 C58 2.1(6) . . . . ?
C56 C55 C60 C59 4.1(6) . . . . ?
C56 C57 C58 C59 4.4(6) . . . . ?
C56 C57 C58 C61 -174.5(4) . . . . ?
C57 C58 C59 C60 -6.8(6) . . . . ?
C57 C58 C61 O11 -4.2(6) . . . . ?
C57 C58 C61 O12 174.7(4) . . . . ?
C58 C59 C60 C55 2.5(7) . . . . ?
C59 C58 C61 O11 177.0(4) . . . . ?
C59 C58 C61 O12 -4.1(6) . . . . ?
C60 C55 C56 C57 -6.4(6) . . . . ?
C61 C58 C59 C60 172.2(4) . . . . ?
C62 C1 C2 C23 -164.7(4) . . . . ?
C62 C1 C2 C43 14.0(6) . . . . ?
C62 C1 C3 C4 43.5(5) . . . . ?
C62 C1 C3 C8 -137.1(4) . . . . ?
C62 C63 C64 C65 -0.6(6) . . . . ?
C63 C62 C67 C66 -3.9(6) . . . . ?
C63 C64 C65 N4 176.3(4) . . . . ?
C63 C64 C65 C66 -1.6(6) . . . . ?
C64 C65 C66 C67 1.0(6) . . . . ?
C65 N4 C68 C69 -19.0(6) . . . . ?
C65 N4 C68 C73 160.7(4) . . . . ?
C65 N4 C75 C76 127.9(5) . . . . ?
C65 N4 C75 C80 -48.9(6) . . . . ?
C65 C66 C67 C62 1.9(6) . . . . ?
C67 C62 C63 C64 3.3(6) . . . . ?
C68 N4 C65 C64 -75.7(6) . . . . ?
C68 N4 C65 C66 102.2(5) . . . . ?
C68 N4 C75 C76 -24.4(7) . . . . ?
C68 N4 C75 C80 158.8(4) . . . . ?
C68 C69 C70 C71 0.6(7) . . . . ?
C69 C68 C73 C72 -3.6(7) . . . . ?
C69 C70 C71 C72 -3.3(6) . . . . ?
C69 C70 C71 C74 176.8(4) . . . . ?
C70 C71 C72 C73 2.6(7) . . . . ?
C70 C71 C74 O13 0.4(6) . . . . ?
C70 C71 C74 O14 -178.7(4) . . . . ?
C71 C72 C73 C68 0.8(7) . . . . ?
C72 C71 C74 O13 -179.5(4) . . . . ?
C72 C71 C74 O14 1.4(6) . . . . ?
C73 C68 C69 C70 2.8(7) . . . . ?
C74 C71 C72 C73 -177.5(4) . . . . ?
C75 N4 C65 C64 131.3(4) . . . . ?
C75 N4 C65 C66 -50.8(6) . . . . ?
C75 N4 C68 C69 132.9(4) . . . . ?
C75 N4 C68 C73 -47.4(6) . . . . ?
C75 C76 C77 C78 -0.4(8) . . . . ?
C76 C75 C80 C79 -0.1(7) . . . . ?
C76 C77 C78 C79 1.2(9) . . . . ?
C76 C77 C78 C81 179.5(5) . . . . ?
C77 C78 C79 C80 -1.4(8) . . . . ?
C77 C78 C81 O15 11.3(8) . . . . ?
C77 C78 C81 O16 -169.9(5) . . . . ?
C78 C79 C80 C75 0.9(8) . . . . ?
C79 C78 C81 O15 -170.4(6) . . . . ?
C79 C78 C81 O16 8.4(8) . . . . ?
C80 C75 C76 C77 -0.1(8) . . . . ?
C81 C78 C79 C80 -179.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.611
