# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_mj22198_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2jgpg5
_database_code_depnum_ccdc_archive 'CCDC 2337817'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_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         'C156 H132 O16, 2(C7 H8)'
_chemical_formula_sum            'C170 H148 O16'
_chemical_formula_weight         2446.88
_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 0.0137 0.0067 '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 0.0389 0.0241 '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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.832(2)
_cell_length_b                   38.948(7)
_cell_length_c                   37.835(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18910(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.792
_cell_measurement_theta_min      3.132
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1796 before and 0.0940 after correction.
The Ratio of minimum to maximum transmission is 0.4347.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1482
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            77365
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.133
_diffrn_reflns_theta_min         3.155
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5475
_reflns_number_total             17862
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     835
_refine_ls_number_reflns         17862
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2319
_refine_ls_R_factor_gt           0.1192
_refine_ls_restrained_S_all      1.025
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3430
_refine_ls_wR_factor_ref         0.4197
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C79 \\sim C80 \\sim C81 \\sim C85 \\sim C82 \\sim C83: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C27(H27A,H27B), C44(H44A,H44B), C53(H53A,H53B), C73(H73A,H73B),
 C77(H77A,H77B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C20(H20), C21(H21),
 C24(H24), C25(H25), C31(H31), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41),
  C42(H42), C48(H48), C52(H52), C57(H57), C61(H61), C62(H62), C63(H63),
 C65(H65), C66(H66), C70(H70), C71(H71), C74(H74), C75(H75), C76(H76), C83(H83),
  C82(H82), C85(H85), C81(H81), C80(H80)
2.c Fitted hexagon refined as free rotating group:
 C79(C83,C82,C85,C81,C80)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C47(H47A,H47B,
 H47C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C78(H78A,
 H78B,H78C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.066290 0.048170 0.485020 0.0964(12) Uani 1 1 d . . . . .
O2 O 0.448700 0.037290 0.417250 0.0938(12) Uani 1 1 d . . . . .
O3 O 0.269990 0.008330 0.076680 0.1058(13) Uani 1 1 d . . . . .
O4 O -0.130650 -0.020520 0.123220 0.0946(12) Uani 1 1 d . . . . .
O5 O 0.372110 0.373410 0.086050 0.1381(18) Uani 1 1 d . . . . .
O6 O -0.002240 0.348730 0.017820 0.1239(16) Uani 1 1 d . . . . .
O7 O 0.041020 0.426900 0.120980 0.1243(17) Uani 1 1 d . . . . .
O8 O -0.340760 0.381670 0.073250 0.1374(18) Uani 1 1 d . . . . .
C1 C 0.161390 0.046420 0.468490 0.0832(16) Uani 1 1 d . . . . .
C2 C 0.184310 0.015530 0.450500 0.0786(16) Uani 1 1 d . . . . .
C3 C 0.279460 0.012510 0.433620 0.0820(16) Uani 1 1 d . . . . .
H3 H 0.295779 -0.007912 0.421591 0.098 Uiso 1 1 calc R U . . .
C4 C 0.350600 0.038930 0.434160 0.0793(16) Uani 1 1 d . . . . .
C5 C 0.475440 0.006170 0.400150 0.115(2) Uani 1 1 d . . . . .
H5A H 0.429726 0.002623 0.380061 0.173 Uiso 1 1 calc R U . . .
H5B H 0.467812 -0.012769 0.416597 0.173 Uiso 1 1 calc R U . . .
H5C H 0.547099 0.007340 0.392079 0.173 Uiso 1 1 calc R U . . .
C6 C 0.331970 0.069210 0.451160 0.0726(15) Uani 1 1 d . . . . .
C7 C 0.236720 0.072280 0.468010 0.0872(17) Uani 1 1 d . . . . .
H7 H 0.221890 0.092952 0.479804 0.105 Uiso 1 1 calc R U . . .
C8 C 0.409040 0.098700 0.451890 0.0793(16) Uani 1 1 d . . . . .
H8A H 0.480013 0.089410 0.451868 0.095 Uiso 1 1 calc R U . . .
H8B H 0.399630 0.111701 0.473836 0.095 Uiso 1 1 calc R U . . .
C9 C 0.396470 0.122840 0.420640 0.0750(15) Uani 1 1 d . . . . .
C10 C 0.455060 0.118980 0.390140 0.0825(16) Uani 1 1 d . . . . .
H10 H 0.503325 0.100865 0.388898 0.099 Uiso 1 1 calc R U . . .
C11 C 0.445340 0.140620 0.361620 0.0841(17) Uani 1 1 d . . . . .
H11 H 0.488578 0.137581 0.341811 0.101 Uiso 1 1 calc R U . . .
C12 C 0.371370 0.167250 0.361790 0.0780(16) Uani 1 1 d . . . . .
C13 C 0.312280 0.171480 0.392300 0.0873(17) Uani 1 1 d . . . . .
H13 H 0.263329 0.189392 0.393573 0.105 Uiso 1 1 calc R U . . .
C14 C 0.324930 0.149360 0.421110 0.0860(17) Uani 1 1 d . . . . .
H14 H 0.283625 0.152624 0.441351 0.103 Uiso 1 1 calc R U . . .
C15 C 0.363740 0.190980 0.331550 0.0814(16) Uani 1 1 d . . . . .
C16 C 0.355610 0.180520 0.295940 0.0816(17) Uani 1 1 d . . . . .
C17 C 0.353280 0.205260 0.268240 0.0763(15) Uani 1 1 d . . . . .
C18 C 0.343950 0.194090 0.231940 0.0810(16) Uani 1 1 d . . . . .
C19 C 0.329420 0.158730 0.223660 0.0761(15) Uani 1 1 d . . . . .
C20 C 0.326250 0.134530 0.253120 0.0901(18) Uani 1 1 d . . . . .
H20 H 0.315857 0.111106 0.248285 0.108 Uiso 1 1 calc R U . . .
C21 C 0.337570 0.144460 0.286650 0.0867(18) Uani 1 1 d . . . . .
H21 H 0.333895 0.127956 0.304735 0.104 Uiso 1 1 calc R U . . .
C22 C 0.316890 0.148480 0.188700 0.0748(15) Uani 1 1 d . . . . .
C23 C 0.300180 0.111560 0.178600 0.0797(16) Uani 1 1 d . . . . .
C24 C 0.369810 0.085610 0.186020 0.0861(17) Uani 1 1 d . . . . .
H24 H 0.431322 0.090985 0.198324 0.103 Uiso 1 1 calc R U . . .
C25 C 0.352400 0.051860 0.175990 0.0812(16) Uani 1 1 d . . . . .
H25 H 0.402390 0.035034 0.181449 0.097 Uiso 1 1 calc R U . . .
C26 C 0.264780 0.042700 0.158490 0.0769(16) Uani 1 1 d . . . . .
C27 C 0.241900 0.005030 0.148920 0.0864(17) Uani 1 1 d . . . . .
H27A H 0.305377 -0.005035 0.138917 0.104 Uiso 1 1 calc R U . . .
H27B H 0.226150 -0.007447 0.170770 0.104 Uiso 1 1 calc R U . . .
C28 C 0.153970 -0.000840 0.123290 0.0777(15) Uani 1 1 d . . . . .
C29 C 0.168780 0.001520 0.086770 0.0831(16) Uani 1 1 d . . . . .
C30 C 0.291380 0.007070 0.039020 0.114(2) Uani 1 1 d . . . . .
H30A H 0.247156 0.023441 0.026842 0.170 Uiso 1 1 calc R U . . .
H30B H 0.277356 -0.015857 0.030209 0.170 Uiso 1 1 calc R U . . .
H30C H 0.363918 0.012784 0.034849 0.170 Uiso 1 1 calc R U . . .
C31 C 0.085790 -0.002510 0.064160 0.0858(17) Uani 1 1 d . . . . .
H31 H 0.096979 -0.000552 0.039690 0.103 Uiso 1 1 calc R U . . .
C32 C -0.014260 -0.009400 0.076430 0.0736(15) Uani 1 1 d . . . . .
C33 C -0.030550 -0.012480 0.112170 0.0838(17) Uani 1 1 d . . . . .
C34 C -0.154870 -0.018910 0.159840 0.0983(19) Uani 1 1 d . . . . .
H34A H -0.228666 -0.023210 0.163192 0.147 Uiso 1 1 calc R U . . .
H34B H -0.137631 0.003698 0.168865 0.147 Uiso 1 1 calc R U . . .
H34C H -0.114843 -0.036120 0.172454 0.147 Uiso 1 1 calc R U . . .
C35 C 0.054040 -0.007740 0.135490 0.0857(17) Uani 1 1 d . . . . .
H35 H 0.042448 -0.009295 0.159969 0.103 Uiso 1 1 calc R U . . .
C36 C 0.189310 0.068540 0.150270 0.104(2) Uani 1 1 d . . . . .
H36 H 0.128625 0.062908 0.137620 0.125 Uiso 1 1 calc R U . . .
C37 C 0.207400 0.102790 0.161490 0.099(2) Uani 1 1 d . . . . .
H37 H 0.156589 0.119711 0.157383 0.119 Uiso 1 1 calc R U . . .
C38 C 0.316060 0.173750 0.162680 0.0891(18) Uani 1 1 d . . . . .
H38 H 0.304050 0.166942 0.139195 0.107 Uiso 1 1 calc R U . . .
C39 C 0.331880 0.208330 0.169340 0.0764(16) Uani 1 1 d . . . . .
C40 C 0.330690 0.233090 0.138380 0.0836(17) Uani 1 1 d . . . . .
C41 C 0.268690 0.262250 0.138590 0.097(2) Uani 1 1 d . . . . .
H41 H 0.223383 0.266181 0.157688 0.116 Uiso 1 1 calc R U . . .
C42 C 0.272600 0.286000 0.110680 0.0968(19) Uani 1 1 d . . . . .
H42 H 0.228173 0.305188 0.110937 0.116 Uiso 1 1 calc R U . . .
C43 C 0.339930 0.281560 0.083280 0.0918(18) Uani 1 1 d . . . . .
C44 C 0.350460 0.307280 0.051690 0.109(2) Uani 1 1 d . . . . .
H44A H 0.419092 0.318272 0.052704 0.130 Uiso 1 1 calc R U . . .
H44B H 0.346104 0.294522 0.029414 0.130 Uiso 1 1 calc R U . . .
C45 C 0.266060 0.335020 0.052140 0.098(2) Uani 1 1 d . . . . .
C46 C 0.278850 0.367310 0.069540 0.100(2) Uani 1 1 d . . . . .
C47 C 0.386550 0.405800 0.103540 0.167(4) Uani 1 1 d . . . . .
H47A H 0.362094 0.424176 0.088353 0.251 Uiso 1 1 calc R U . . .
H47B H 0.459957 0.409114 0.108617 0.251 Uiso 1 1 calc R U . . .
H47C H 0.347349 0.405981 0.125460 0.251 Uiso 1 1 calc R U . . .
C48 C 0.203420 0.391340 0.066640 0.102(2) Uani 1 1 d . . . . .
H48 H 0.216469 0.413294 0.075964 0.122 Uiso 1 1 calc R U . . .
C49 C 0.111070 0.385630 0.051220 0.0937(19) Uani 1 1 d . . . . .
C50 C 0.093590 0.353630 0.034400 0.0944(19) Uani 1 1 d . . . . .
C51 C -0.012460 0.317180 -0.001930 0.147(3) Uani 1 1 d . . . . .
H51A H 0.045158 0.315120 -0.018389 0.220 Uiso 1 1 calc R U . . .
H51B H -0.077660 0.317378 -0.014901 0.220 Uiso 1 1 calc R U . . .
H51C H -0.011742 0.297850 0.014234 0.220 Uiso 1 1 calc R U . . .
C52 C 0.172300 0.329200 0.035330 0.0942(19) Uani 1 1 d . . . . .
H52 H 0.161347 0.307964 0.024123 0.113 Uiso 1 1 calc R U . . .
C53 C 0.028290 0.414000 0.049000 0.106(2) Uani 1 1 d . . . . .
H53A H 0.060763 0.435970 0.055174 0.128 Uiso 1 1 calc R U . . .
H53B H 0.003853 0.415680 0.024521 0.128 Uiso 1 1 calc R U . . .
C54 C -0.065670 0.408250 0.073100 0.101(2) Uani 1 1 d . . . . .
C55 C -0.053160 0.416210 0.109140 0.107(2) Uani 1 1 d . . . . .
C56 C 0.063390 0.427660 0.157220 0.178(4) Uani 1 1 d . . . . .
H56A H 0.136748 0.432670 0.160633 0.266 Uiso 1 1 calc R U . . .
H56B H 0.047156 0.405523 0.167598 0.266 Uiso 1 1 calc R U . . .
H56C H 0.021752 0.445313 0.168517 0.266 Uiso 1 1 calc R U . . .
C57 C -0.141270 0.411700 0.132000 0.117(3) Uani 1 1 d . . . . .
H57 H -0.135008 0.417295 0.156075 0.140 Uiso 1 1 calc R U . . .
C58 C -0.232490 0.399670 0.119800 0.114(2) Uani 1 1 d . . . . .
C59 C -0.244170 0.392670 0.084010 0.110(2) Uani 1 1 d . . . . .
C60 C -0.353840 0.367520 0.040860 0.147(3) Uani 1 1 d . . . . .
H60A H -0.346900 0.385169 0.022924 0.220 Uiso 1 1 calc R U . . .
H60B H -0.422614 0.357290 0.039348 0.220 Uiso 1 1 calc R U . . .
H60C H -0.301375 0.349965 0.037106 0.220 Uiso 1 1 calc R U . . .
C61 C -0.160130 0.397350 0.060870 0.106(2) Uani 1 1 d . . . . .
H61 H -0.168892 0.392931 0.036627 0.127 Uiso 1 1 calc R U . . .
C62 C 0.400120 0.251710 0.082360 0.0903(18) Uani 1 1 d . . . . .
H62 H 0.444793 0.247598 0.063130 0.108 Uiso 1 1 calc R U . . .
C63 C 0.394210 0.228180 0.109650 0.097(2) Uani 1 1 d . . . . .
H63 H 0.435030 0.208172 0.108483 0.116 Uiso 1 1 calc R U . . .
C64 C 0.346420 0.219250 0.203710 0.0771(15) Uani 1 1 d . . . . .
C65 C 0.364310 0.254110 0.213090 0.0817(16) Uani 1 1 d . . . . .
H65 H 0.371572 0.270536 0.195055 0.098 Uiso 1 1 calc R U . . .
C66 C 0.371240 0.264420 0.247380 0.0827(17) Uani 1 1 d . . . . .
H66 H 0.382646 0.287772 0.252325 0.099 Uiso 1 1 calc R U . . .
C67 C 0.361610 0.240600 0.276310 0.0792(16) Uani 1 1 d . . . . .
C68 C 0.364980 0.251380 0.312160 0.0791(16) Uani 1 1 d . . . . .
C69 C 0.356600 0.288750 0.321600 0.0876(18) Uani 1 1 d . . . . .
C70 C 0.279320 0.309470 0.308670 0.0977(19) Uani 1 1 d . . . . .
H70 H 0.231630 0.301220 0.291832 0.117 Uiso 1 1 calc R U . . .
C71 C 0.273130 0.342870 0.321000 0.115(2) Uani 1 1 d . . . . .
H71 H 0.217939 0.356481 0.312601 0.138 Uiso 1 1 calc R U . . .
C72 C 0.339220 0.357340 0.343870 0.099(2) Uani 1 1 d . . . . .
C73 C 0.326130 0.394110 0.355450 0.122(3) Uani 1 1 d . . . . .
H73A H 0.317476 0.408581 0.334465 0.147 Uiso 1 1 calc R U . . .
H73B H 0.389729 0.401530 0.367586 0.147 Uiso 1 1 calc R U . . .
C74 C 0.419030 0.337260 0.356640 0.104(2) Uani 1 1 d . . . . .
H74 H 0.467184 0.346781 0.372592 0.124 Uiso 1 1 calc R U . . .
C75 C 0.430070 0.302300 0.346140 0.0966(19) Uani 1 1 d . . . . .
H75 H 0.484214 0.288595 0.355140 0.116 Uiso 1 1 calc R U . . .
C76 C 0.367480 0.227270 0.338520 0.0818(17) Uani 1 1 d . . . . .
H76 H 0.371812 0.234740 0.362099 0.098 Uiso 1 1 calc R U . . .
C77 C 0.104280 -0.013550 0.449650 0.0909(18) Uani 1 1 d . . . . .
H77A H 0.140886 -0.034951 0.444043 0.109 Uiso 1 1 calc R U . . .
H77B H 0.074918 -0.016053 0.473422 0.109 Uiso 1 1 calc R U . . .
C78 C 0.047980 0.077710 0.506700 0.133(3) Uani 1 1 d . . . . .
H78A H 0.048949 0.098201 0.492131 0.199 Uiso 1 1 calc R U . . .
H78B H 0.102018 0.079319 0.524550 0.199 Uiso 1 1 calc R U . . .
H78C H -0.019427 0.075615 0.518100 0.199 Uiso 1 1 calc R U . . .
C79 C 0.176239 0.073572 0.332802 0.212(4) Uani 1 1 d G U . . .
C83 C 0.278383 0.061722 0.333632 0.210(4) Uani 1 1 d G U . . .
H83 H 0.318280 0.064079 0.354326 0.251 Uiso 1 1 calc R U . . .
C82 C 0.321531 0.046387 0.303860 0.222(4) Uani 1 1 d G U . . .
H82 H 0.390608 0.038373 0.304422 0.267 Uiso 1 1 calc R U . . .
C85 C 0.262535 0.042901 0.273259 0.236(4) Uani 1 1 d G U . . .
H85 H 0.291715 0.032531 0.253126 0.284 Uiso 1 1 calc R U . . .
C81 C 0.160391 0.054751 0.272428 0.227(4) Uani 1 1 d G U . . .
H81 H 0.120494 0.052394 0.251734 0.273 Uiso 1 1 calc R U . . .
C80 C 0.117241 0.070087 0.302199 0.210(4) Uani 1 1 d G U . . .
H80 H 0.048165 0.078100 0.301638 0.252 Uiso 1 1 calc R U . . .
C84 C 0.133830 0.086490 0.362590 0.268(7) Uani 1 1 d . . . . .
H84A H 0.185421 0.086359 0.381327 0.402 Uiso 1 1 calc R U . . .
H84B H 0.074654 0.072541 0.369537 0.402 Uiso 1 1 calc R U . . .
H84C H 0.110919 0.109860 0.358327 0.402 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3730 . ?
O1 C78 1.4324 . ?
O2 C4 1.4136 . ?
O2 C5 1.4161 . ?
O3 C29 1.3794 . ?
O3 C30 1.4519 . ?
O4 C33 1.3867 . ?
O4 C34 1.4213 . ?
O5 C46 1.3707 . ?
O5 C47 1.4365 . ?
O6 C50 1.3936 . ?
O6 C51 1.4441 . ?
O7 C55 1.3545 . ?
O7 C56 1.4012 . ?
O8 C59 1.3732 . ?
O8 C60 1.3541 . ?
C1 C2 1.4132 . ?
C1 C7 1.3961 . ?
C2 C3 1.3830 . ?
C2 C77 1.5292 . ?
C3 H3 0.9400 . ?
C3 C4 1.3757 . ?
C4 C6 1.3644 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.3837 . ?
C6 C8 1.5159 . ?
C7 H7 0.9400 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.5192 . ?
C9 C10 1.3855 . ?
C9 C14 1.3820 . ?
C10 H10 0.9400 . ?
C10 C11 1.3749 . ?
C11 H11 0.9400 . ?
C11 C12 1.4060 . ?
C12 C13 1.3909 . ?
C12 C15 1.4740 . ?
C13 H13 0.9400 . ?
C13 C14 1.3988 . ?
C14 H14 0.9400 . ?
C15 C16 1.4114 . ?
C15 C76 1.4386 . ?
C16 C17 1.4240 . ?
C16 C21 1.4662 . ?
C17 C18 1.4456 . ?
C17 C67 1.4139 . ?
C18 C19 1.4246 . ?
C18 C64 1.4498 . ?
C19 C20 1.4603 . ?
C19 C22 1.3910 . ?
C20 H20 0.9400 . ?
C20 C21 1.3342 . ?
C21 H21 0.9400 . ?
C22 C23 1.5032 . ?
C22 C38 1.3921 . ?
C23 C24 1.3779 . ?
C23 C37 1.3976 . ?
C24 H24 0.9400 . ?
C24 C25 1.3863 . ?
C25 H25 0.9400 . ?
C25 C26 1.3527 . ?
C26 C27 1.5394 . ?
C26 C36 1.4309 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C28 1.5053 . ?
C28 C29 1.3978 . ?
C28 C35 1.3891 . ?
C29 C31 1.3750 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31 0.9400 . ?
C31 C32 1.3914 . ?
C32 C33 1.3735 . ?
C32 C77 1.5277 3 ?
C33 C35 1.4110 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C36 C37 1.4190 . ?
C37 H37 0.9400 . ?
C38 H38 0.9400 . ?
C38 C39 1.3851 . ?
C39 C40 1.5173 . ?
C39 C64 1.3808 . ?
C40 C41 1.3867 . ?
C40 C63 1.3721 . ?
C41 H41 0.9400 . ?
C41 C42 1.4047 . ?
C42 H42 0.9400 . ?
C42 C43 1.3606 . ?
C43 C44 1.5653 . ?
C43 C62 1.3962 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C45 1.5299 . ?
C45 C46 1.4290 . ?
C45 C52 1.3797 . ?
C46 C48 1.3509 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 H48 0.9400 . ?
C48 C49 1.3395 . ?
C49 C50 1.4173 . ?
C49 C53 1.5350 . ?
C50 C52 1.3881 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52 0.9400 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 C54 1.5282 . ?
C54 C55 1.4076 . ?
C54 C61 1.3652 . ?
C55 C57 1.4343 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C57 H57 0.9400 . ?
C57 C58 1.3427 . ?
C58 C59 1.3894 . ?
C58 C73 1.5386 3 ?
C59 C61 1.4010 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61 0.9400 . ?
C62 H62 0.9400 . ?
C62 C63 1.3826 . ?
C63 H63 0.9400 . ?
C64 C65 1.4220 . ?
C65 H65 0.9400 . ?
C65 C66 1.3610 . ?
C66 H66 0.9400 . ?
C66 C67 1.4402 . ?
C67 C68 1.4205 . ?
C68 C69 1.5025 . ?
C68 C76 1.3702 . ?
C69 C70 1.3689 . ?
C69 C75 1.4246 . ?
C70 H70 0.9400 . ?
C70 C71 1.3843 . ?
C71 H71 0.9400 . ?
C71 C72 1.3363 . ?
C72 C73 1.5070 . ?
C72 C74 1.3762 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C74 H74 0.9400 . ?
C74 C75 1.4254 . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C79 C83 1.3900 . ?
C79 C80 1.3900 . ?
C79 C84 1.3489 . ?
C83 H83 0.9400 . ?
C83 C82 1.3900 . ?
C82 H82 0.9400 . ?
C82 C85 1.3900 . ?
C85 H85 0.9400 . ?
C85 C81 1.3900 . ?
C81 H81 0.9400 . ?
C81 C80 1.3900 . ?
C80 H80 0.9400 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 H84C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C78 116.5 . . ?
C4 O2 C5 117.5 . . ?
C29 O3 C30 116.3 . . ?
C33 O4 C34 119.1 . . ?
C46 O5 C47 118.3 . . ?
C50 O6 C51 115.4 . . ?
C55 O7 C56 120.9 . . ?
C60 O8 C59 120.5 . . ?
O1 C1 C2 116.5 . . ?
O1 C1 C7 125.8 . . ?
C7 C1 C2 117.6 . . ?
C1 C2 C77 120.1 . . ?
C3 C2 C1 118.6 . . ?
C3 C2 C77 121.3 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 O2 123.4 . . ?
C6 C4 O2 114.1 . . ?
C6 C4 C3 122.5 . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 116.5 . . ?
C4 C6 C8 123.3 . . ?
C7 C6 C8 120.2 . . ?
C1 C7 H7 118.1 . . ?
C6 C7 C1 123.7 . . ?
C6 C7 H7 118.1 . . ?
C6 C8 H8A 109.1 . . ?
C6 C8 H8B 109.1 . . ?
C6 C8 C9 112.7 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C10 C9 C8 121.6 . . ?
C14 C9 C8 121.5 . . ?
C14 C9 C10 116.9 . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.5 . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C15 120.3 . . ?
C13 C12 C11 117.3 . . ?
C13 C12 C15 122.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 121.8 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C12 124.4 . . ?
C16 C15 C76 117.5 . . ?
C76 C15 C12 118.1 . . ?
C15 C16 C17 120.6 . . ?
C15 C16 C21 121.1 . . ?
C17 C16 C21 117.9 . . ?
C16 C17 C18 119.8 . . ?
C67 C17 C16 119.9 . . ?
C67 C17 C18 120.3 . . ?
C17 C18 C64 119.6 . . ?
C19 C18 C17 120.7 . . ?
C19 C18 C64 119.6 . . ?
C18 C19 C20 117.4 . . ?
C22 C19 C18 120.1 . . ?
C22 C19 C20 122.5 . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.4 . . ?
C21 C20 H20 118.8 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.5 . . ?
C20 C21 H21 119.2 . . ?
C19 C22 C23 122.2 . . ?
C19 C22 C38 118.1 . . ?
C38 C22 C23 119.7 . . ?
C24 C23 C22 123.9 . . ?
C24 C23 C37 117.9 . . ?
C37 C23 C22 118.2 . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.4 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 121.7 . . ?
C25 C26 C36 118.9 . . ?
C36 C26 C27 119.3 . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 C26 116.1 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C29 C28 C27 121.7 . . ?
C35 C28 C27 120.5 . . ?
C35 C28 C29 117.8 . . ?
O3 C29 C28 114.5 . . ?
C31 C29 O3 125.4 . . ?
C31 C29 C28 120.1 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31 119.0 . . ?
C29 C31 C32 121.9 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C77 120.2 . 3 ?
C33 C32 C31 119.1 . . ?
C33 C32 C77 120.8 . 3 ?
O4 C33 C35 123.6 . . ?
C32 C33 O4 117.2 . . ?
C32 C33 C35 119.2 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 C33 121.9 . . ?
C28 C35 H35 119.1 . . ?
C33 C35 H35 119.1 . . ?
C26 C36 H36 120.5 . . ?
C37 C36 C26 119.0 . . ?
C37 C36 H36 120.5 . . ?
C23 C37 C36 120.5 . . ?
C23 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C22 C38 H38 118.1 . . ?
C39 C38 C22 123.9 . . ?
C39 C38 H38 118.1 . . ?
C38 C39 C40 118.4 . . ?
C64 C39 C38 119.4 . . ?
C64 C39 C40 122.2 . . ?
C41 C40 C39 121.5 . . ?
C63 C40 C39 121.1 . . ?
C63 C40 C41 117.4 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 123.7 . . ?
C42 C43 C62 118.4 . . ?
C62 C43 C44 117.8 . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 C43 112.5 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C46 C45 C44 123.0 . . ?
C52 C45 C44 119.7 . . ?
C52 C45 C46 117.2 . . ?
O5 C46 C45 117.6 . . ?
C48 C46 O5 122.9 . . ?
C48 C46 C45 119.3 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48 118.2 . . ?
C49 C48 C46 123.7 . . ?
C49 C48 H48 118.2 . . ?
C48 C49 C50 118.8 . . ?
C48 C49 C53 121.1 . . ?
C50 C49 C53 119.9 . . ?
O6 C50 C49 117.5 . . ?
C52 C50 O6 124.0 . . ?
C52 C50 C49 118.4 . . ?
O6 C51 H51A 109.5 . . ?
O6 C51 H51B 109.5 . . ?
O6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C45 C52 C50 122.3 . . ?
C45 C52 H52 118.9 . . ?
C50 C52 H52 118.9 . . ?
C49 C53 H53A 108.7 . . ?
C49 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 C49 114.1 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C55 C54 C53 117.1 . . ?
C61 C54 C53 122.9 . . ?
C61 C54 C55 119.9 . . ?
O7 C55 C54 119.3 . . ?
O7 C55 C57 122.8 . . ?
C54 C55 C57 117.9 . . ?
O7 C56 H56A 109.5 . . ?
O7 C56 H56B 109.5 . . ?
O7 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57 119.2 . . ?
C58 C57 C55 121.5 . . ?
C58 C57 H57 119.2 . . ?
C57 C58 C59 119.8 . . ?
C57 C58 C73 121.4 . 3 ?
C59 C58 C73 118.8 . 3 ?
O8 C59 C58 116.6 . . ?
O8 C59 C61 123.4 . . ?
C58 C59 C61 120.0 . . ?
O8 C60 H60A 109.5 . . ?
O8 C60 H60B 109.5 . . ?
O8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C61 C59 120.8 . . ?
C54 C61 H61 119.6 . . ?
C59 C61 H61 119.6 . . ?
C43 C62 H62 119.9 . . ?
C63 C62 C43 120.2 . . ?
C63 C62 H62 119.9 . . ?
C40 C63 C62 122.1 . . ?
C40 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
C39 C64 C18 118.9 . . ?
C39 C64 C65 123.4 . . ?
C65 C64 C18 117.7 . . ?
C64 C65 H65 119.0 . . ?
C66 C65 C64 122.0 . . ?
C66 C65 H65 119.0 . . ?
C65 C66 H66 119.0 . . ?
C65 C66 C67 121.9 . . ?
C67 C66 H66 119.0 . . ?
C17 C67 C66 118.0 . . ?
C17 C67 C68 119.8 . . ?
C68 C67 C66 122.2 . . ?
C67 C68 C69 120.7 . . ?
C76 C68 C67 119.5 . . ?
C76 C68 C69 119.5 . . ?
C70 C69 C68 122.5 . . ?
C70 C69 C75 119.6 . . ?
C75 C69 C68 117.8 . . ?
C69 C70 H70 120.8 . . ?
C69 C70 C71 118.4 . . ?
C71 C70 H70 120.8 . . ?
C70 C71 H71 117.3 . . ?
C72 C71 C70 125.3 . . ?
C72 C71 H71 117.3 . . ?
C71 C72 C73 121.2 . . ?
C71 C72 C74 117.4 . . ?
C74 C72 C73 121.4 . . ?
C58 C73 H73A 108.9 3 . ?
C58 C73 H73B 108.9 3 . ?
C72 C73 C58 113.4 . 3 ?
C72 C73 H73A 108.9 . . ?
C72 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C72 C74 H74 119.4 . . ?
C72 C74 C75 121.3 . . ?
C75 C74 H74 119.4 . . ?
C69 C75 C74 118.0 . . ?
C69 C75 H75 121.0 . . ?
C74 C75 H75 121.0 . . ?
C15 C76 H76 118.7 . . ?
C68 C76 C15 122.6 . . ?
C68 C76 H76 118.7 . . ?
C2 C77 H77A 108.2 . . ?
C2 C77 H77B 108.2 . . ?
C32 C77 C2 116.3 3 . ?
C32 C77 H77A 108.2 3 . ?
C32 C77 H77B 108.2 3 . ?
H77A C77 H77B 107.4 . . ?
O1 C78 H78A 109.5 . . ?
O1 C78 H78B 109.5 . . ?
O1 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C83 C79 C80 120.0 . . ?
C84 C79 C83 119.0 . . ?
C84 C79 C80 120.8 . . ?
C79 C83 H83 120.0 . . ?
C79 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C85 C82 C83 120.0 . . ?
C85 C82 H82 120.0 . . ?
C82 C85 H85 120.0 . . ?
C81 C85 C82 120.0 . . ?
C81 C85 H85 120.0 . . ?
C85 C81 H81 120.0 . . ?
C80 C81 C85 120.0 . . ?
C80 C81 H81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
C79 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.6 . . . . ?
O1 C1 C2 C77 1.0 . . . . ?
O1 C1 C7 C6 179.5 . . . . ?
O2 C4 C6 C7 179.6 . . . . ?
O2 C4 C6 C8 0.2 . . . . ?
O3 C29 C31 C32 179.9 . . . . ?
O4 C33 C35 C28 177.8 . . . . ?
O5 C46 C48 C49 -178.6 . . . . ?
O6 C50 C52 C45 -179.8 . . . . ?
O7 C55 C57 C58 -177.1 . . . . ?
O8 C59 C61 C54 -179.8 . . . . ?
C1 C2 C3 C4 -0.1 . . . . ?
C1 C2 C77 C32 78.2 . . . 3 ?
C2 C1 C7 C6 -0.4 . . . . ?
C2 C3 C4 O2 -179.7 . . . . ?
C2 C3 C4 C6 0.1 . . . . ?
C3 C2 C77 C32 -101.1 . . . 3 ?
C3 C4 C6 C7 -0.2 . . . . ?
C3 C4 C6 C8 -179.6 . . . . ?
C4 C6 C7 C1 0.3 . . . . ?
C4 C6 C8 C9 88.1 . . . . ?
C5 O2 C4 C3 -2.5 . . . . ?
C5 O2 C4 C6 177.7 . . . . ?
C6 C8 C9 C10 -94.0 . . . . ?
C6 C8 C9 C14 85.0 . . . . ?
C7 C1 C2 C3 0.2 . . . . ?
C7 C1 C2 C77 -179.2 . . . . ?
C7 C6 C8 C9 -91.3 . . . . ?
C8 C6 C7 C1 179.8 . . . . ?
C8 C9 C10 C11 -179.7 . . . . ?
C8 C9 C14 C13 -179.4 . . . . ?
C9 C10 C11 C12 -2.4 . . . . ?
C10 C9 C14 C13 -0.3 . . . . ?
C10 C11 C12 C13 2.5 . . . . ?
C10 C11 C12 C15 178.1 . . . . ?
C11 C12 C13 C14 -1.6 . . . . ?
C11 C12 C15 C16 50.6 . . . . ?
C11 C12 C15 C76 -127.7 . . . . ?
C12 C13 C14 C9 0.6 . . . . ?
C12 C15 C16 C17 -177.2 . . . . ?
C12 C15 C16 C21 9.8 . . . . ?
C12 C15 C76 C68 177.5 . . . . ?
C13 C12 C15 C16 -134.0 . . . . ?
C13 C12 C15 C76 47.7 . . . . ?
C14 C9 C10 C11 1.3 . . . . ?
C15 C12 C13 C14 -177.1 . . . . ?
C15 C16 C17 C18 -179.4 . . . . ?
C15 C16 C17 C67 1.5 . . . . ?
C15 C16 C21 C20 177.7 . . . . ?
C16 C15 C76 C68 -1.0 . . . . ?
C16 C17 C18 C19 4.6 . . . . ?
C16 C17 C18 C64 -177.2 . . . . ?
C16 C17 C67 C66 172.8 . . . . ?
C16 C17 C67 C68 -4.4 . . . . ?
C17 C16 C21 C20 4.5 . . . . ?
C17 C18 C19 C20 -1.0 . . . . ?
C17 C18 C19 C22 177.7 . . . . ?
C17 C18 C64 C39 -176.6 . . . . ?
C17 C18 C64 C65 3.7 . . . . ?
C17 C67 C68 C69 -170.2 . . . . ?
C17 C67 C68 C76 4.6 . . . . ?
C18 C17 C67 C66 -6.3 . . . . ?
C18 C17 C67 C68 176.6 . . . . ?
C18 C19 C20 C21 -0.8 . . . . ?
C18 C19 C22 C23 -179.3 . . . . ?
C18 C19 C22 C38 -1.8 . . . . ?
C18 C64 C65 C66 -4.9 . . . . ?
C19 C18 C64 C39 1.6 . . . . ?
C19 C18 C64 C65 -178.1 . . . . ?
C19 C20 C21 C16 -1.0 . . . . ?
C19 C22 C23 C24 -59.6 . . . . ?
C19 C22 C23 C37 118.6 . . . . ?
C19 C22 C38 C39 3.2 . . . . ?
C20 C19 C22 C23 -0.6 . . . . ?
C20 C19 C22 C38 176.9 . . . . ?
C21 C16 C17 C18 -6.2 . . . . ?
C21 C16 C17 C67 174.8 . . . . ?
C22 C19 C20 C21 -179.5 . . . . ?
C22 C23 C24 C25 -179.3 . . . . ?
C22 C23 C37 C36 177.8 . . . . ?
C22 C38 C39 C40 179.0 . . . . ?
C22 C38 C39 C64 -2.0 . . . . ?
C23 C22 C38 C39 -179.2 . . . . ?
C23 C24 C25 C26 -0.5 . . . . ?
C24 C23 C37 C36 -3.9 . . . . ?
C24 C25 C26 C27 -176.8 . . . . ?
C24 C25 C26 C36 0.1 . . . . ?
C25 C26 C27 C28 -168.0 . . . . ?
C25 C26 C36 C37 -1.6 . . . . ?
C26 C27 C28 C29 83.5 . . . . ?
C26 C27 C28 C35 -94.4 . . . . ?
C26 C36 C37 C23 3.5 . . . . ?
C27 C26 C36 C37 175.4 . . . . ?
C27 C28 C29 O3 2.2 . . . . ?
C27 C28 C29 C31 -177.1 . . . . ?
C27 C28 C35 C33 178.3 . . . . ?
C28 C29 C31 C32 -0.8 . . . . ?
C29 C28 C35 C33 0.4 . . . . ?
C29 C31 C32 C33 -0.4 . . . . ?
C29 C31 C32 C77 179.8 . . . 3 ?
C30 O3 C29 C28 173.1 . . . . ?
C30 O3 C29 C31 -7.6 . . . . ?
C31 C32 C33 O4 -177.8 . . . . ?
C31 C32 C33 C35 1.5 . . . . ?
C32 C33 C35 C28 -1.6 . . . . ?
C34 O4 C33 C32 -170.6 . . . . ?
C34 O4 C33 C35 10.0 . . . . ?
C35 C28 C29 O3 -179.8 . . . . ?
C35 C28 C29 C31 0.8 . . . . ?
C36 C26 C27 C28 15.2 . . . . ?
C37 C23 C24 C25 2.4 . . . . ?
C38 C22 C23 C24 122.9 . . . . ?
C38 C22 C23 C37 -58.9 . . . . ?
C38 C39 C40 C41 128.3 . . . . ?
C38 C39 C40 C63 -54.4 . . . . ?
C38 C39 C64 C18 -0.4 . . . . ?
C38 C39 C64 C65 179.3 . . . . ?
C39 C40 C41 C42 176.4 . . . . ?
C39 C40 C63 C62 -175.1 . . . . ?
C39 C64 C65 C66 175.4 . . . . ?
C40 C39 C64 C18 178.5 . . . . ?
C40 C39 C64 C65 -1.8 . . . . ?
C40 C41 C42 C43 -2.2 . . . . ?
C41 C40 C63 C62 2.4 . . . . ?
C41 C42 C43 C44 -178.6 . . . . ?
C41 C42 C43 C62 4.2 . . . . ?
C42 C43 C44 C45 -8.5 . . . . ?
C42 C43 C62 C63 -2.9 . . . . ?
C43 C44 C45 C46 91.0 . . . . ?
C43 C44 C45 C52 -88.7 . . . . ?
C43 C62 C63 C40 -0.4 . . . . ?
C44 C43 C62 C63 179.7 . . . . ?
C44 C45 C46 O5 0.9 . . . . ?
C44 C45 C46 C48 175.5 . . . . ?
C44 C45 C52 C50 -179.0 . . . . ?
C45 C46 C48 C49 7.1 . . . . ?
C46 C45 C52 C50 1.4 . . . . ?
C46 C48 C49 C50 -5.3 . . . . ?
C46 C48 C49 C53 179.6 . . . . ?
C47 O5 C46 C45 179.7 . . . . ?
C47 O5 C46 C48 5.3 . . . . ?
C48 C49 C50 O6 -178.4 . . . . ?
C48 C49 C50 C52 1.5 . . . . ?
C48 C49 C53 C54 -108.8 . . . . ?
C49 C50 C52 C45 0.3 . . . . ?
C49 C53 C54 C55 78.7 . . . . ?
C49 C53 C54 C61 -104.2 . . . . ?
C50 C49 C53 C54 76.2 . . . . ?
C51 O6 C50 C49 174.0 . . . . ?
C51 O6 C50 C52 -5.9 . . . . ?
C52 C45 C46 O5 -179.5 . . . . ?
C52 C45 C46 C48 -4.9 . . . . ?
C53 C49 C50 O6 -3.3 . . . . ?
C53 C49 C50 C52 176.6 . . . . ?
C53 C54 C55 O7 -3.0 . . . . ?
C53 C54 C55 C57 178.6 . . . . ?
C53 C54 C61 C59 -179.6 . . . . ?
C54 C55 C57 C58 1.2 . . . . ?
C55 C54 C61 C59 -2.5 . . . . ?
C55 C57 C58 C59 -2.7 . . . . ?
C55 C57 C58 C73 178.6 . . . 3 ?
C56 O7 C55 C54 -165.6 . . . . ?
C56 O7 C55 C57 12.8 . . . . ?
C57 C58 C59 O8 -177.6 . . . . ?
C57 C58 C59 C61 1.6 . . . . ?
C58 C59 C61 C54 1.1 . . . . ?
C60 O8 C59 C58 -166.1 . . . . ?
C60 O8 C59 C61 14.7 . . . . ?
C61 C54 C55 O7 179.8 . . . . ?
C61 C54 C55 C57 1.4 . . . . ?
C62 C43 C44 C45 168.7 . . . . ?
C63 C40 C41 C42 -1.1 . . . . ?
C64 C18 C19 C20 -179.3 . . . . ?
C64 C18 C19 C22 -0.5 . . . . ?
C64 C39 C40 C41 -50.6 . . . . ?
C64 C39 C40 C63 126.7 . . . . ?
C64 C65 C66 C67 0.4 . . . . ?
C65 C66 C67 C17 5.2 . . . . ?
C65 C66 C67 C68 -177.7 . . . . ?
C66 C67 C68 C69 12.7 . . . . ?
C66 C67 C68 C76 -172.5 . . . . ?
C67 C17 C18 C19 -176.3 . . . . ?
C67 C17 C18 C64 1.9 . . . . ?
C67 C68 C69 C70 50.2 . . . . ?
C67 C68 C69 C75 -132.5 . . . . ?
C67 C68 C76 C15 -1.9 . . . . ?
C68 C69 C70 C71 175.0 . . . . ?
C68 C69 C75 C74 -176.7 . . . . ?
C69 C68 C76 C15 172.9 . . . . ?
C69 C70 C71 C72 2.5 . . . . ?
C70 C69 C75 C74 0.7 . . . . ?
C70 C71 C72 C73 179.5 . . . . ?
C70 C71 C72 C74 -1.1 . . . . ?
C71 C72 C73 C58 71.6 . . . 3 ?
C71 C72 C74 C75 -0.6 . . . . ?
C72 C74 C75 C69 0.8 . . . . ?
C73 C58 C59 O8 1.1 3 . . . ?
C73 C58 C59 C61 -179.7 3 . . . ?
C73 C72 C74 C75 178.8 . . . . ?
C74 C72 C73 C58 -107.9 . . . 3 ?
C75 C69 C70 C71 -2.3 . . . . ?
C76 C15 C16 C17 1.2 . . . . ?
C76 C15 C16 C21 -171.9 . . . . ?
C76 C68 C69 C70 -124.6 . . . . ?
C76 C68 C69 C75 52.8 . . . . ?
C77 C2 C3 C4 179.3 . . . . ?
C77 C32 C33 O4 2.0 3 . . . ?
C77 C32 C33 C35 -178.6 3 . . . ?
C78 O1 C1 C2 172.8 . . . . ?
C78 O1 C1 C7 -7.0 . . . . ?
C79 C83 C82 C85 0.0 . . . . ?
C83 C79 C80 C81 0.0 . . . . ?
C83 C82 C85 C81 0.0 . . . . ?
C82 C85 C81 C80 0.0 . . . . ?
C85 C81 C80 C79 0.0 . . . . ?
C80 C79 C83 C82 0.0 . . . . ?
C84 C79 C83 C82 176.1 . . . . ?
C84 C79 C80 C81 -176.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.061 -0.850 -0.246 8104.7 955.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
