# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2m29hj
_database_code_depnum_ccdc_archive 'CCDC 2415287'
loop_
_audit_author_name
_audit_author_address
DMIBPNA
;Lanzhou institute of chemical physics 
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_audit_creation_date             2023-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H72 N4 O10, C10 H6 O6 S2, 2(C2 H6 O)'
_chemical_formula_sum            'C73 H90 N4 O18 S2'
_chemical_formula_weight         1375.60
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.938(3)
_cell_length_b                   16.892(4)
_cell_length_c                   18.001(4)
_cell_angle_alpha                77.270(4)
_cell_angle_beta                 68.987(4)
_cell_angle_gamma                75.532(4)
_cell_volume                     3790.4(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.581
_cell_measurement_theta_min      2.301
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1392 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.7196.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.1178
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19506
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.624
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5367
_reflns_number_total             13281
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         13281
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      0.952
_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)+(0.1539P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C70-C71
 1.5 with sigma of 0.02
 O19-C75 = O18-C73 = O20-C77 = O17-C71
 1.28 with sigma of 0.02
 C75-C74 = C73-C72
 1.5 with sigma of 0.01
 O19-C74
 2.3 with sigma of 0.04
 C72-O18
 2.3 with sigma of 0.04
 C46-C45 \\sim C45-C44
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O19) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: O17(0.5) H17A(0.5) C71(0.5) H71A(0.5) H71B(0.5) C70(0.5) H70A(0.5)
 H70B(0.5) H70C(0.5) O20(0.5) H20A(0.5) C77(0.5) H77A(0.5) H77B(0.5) C76(0.5)
 H76A(0.5) H76B(0.5) H76C(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5) C73(0.5)
 H73A(0.5) H73B(0.5) O19(0.5) H19(0.5) C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5)
 C75(0.5) H75A(0.5) H75B(0.5) O18(0.5) H18(0.5)
5.a Riding coordinates:
 O19(H19), O18(H18)
5.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C28(H28A,H28B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C21(H21A,H21B), C55(H55A,H55B), C7(H7A,H7B), C44(H44A,H44B), C14(H14A,
 H14B), C46(H46A,H46B), C47(H47A,H47B), C45(H45A,H45B), C71(H71A,H71B),
 C77(H77A,H77B), C73(H73A,H73B), C75(H75A,H75B)
5.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C31(H31), C6(H6), C27(H27), C63(H63), C3(H3), C17(H17), C13(H13),
 C20(H20), C10(H10), C68(H68), C61(H61), C24(H24), C66(H66), C58(H58), C67(H67),
  C62(H62), C50(H50), C57(H57), C56(H56), C48(H48), C49(H49)
5.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C39(H39A,H39B,H39C), C51(H51A,H51B,H51C), C38(H38A,H38B,H38C), C43(H43A,
 H43B,H43C), C59(H59A,H59B,H59C), C42(H42A,H42B,H42C), C70(H70A,H70B,H70C),
 C76(H76A,H76B,H76C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C)
5.e Idealised tetrahedral OH refined as rotating group:
 O17(H17A), O20(H20A)
;
_atom_sites_solution_hydrogens   mixed
_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
S2 S 0.54362(12) 0.79868(9) 0.92902(9) 0.0827(5) Uani 1 1 d . . . . .
S1 S 0.13190(14) 0.70135(12) 0.86575(13) 0.1078(6) Uani 1 1 d . . . . .
O10 O 0.4208(2) 0.5578(2) 0.58969(19) 0.0747(9) Uani 1 1 d . . . . .
O9 O 0.6361(3) 0.4107(2) 0.8017(2) 0.0836(10) Uani 1 1 d . . . . .
O2 O 0.2724(3) 0.3257(2) 0.5390(2) 0.0857(10) Uani 1 1 d . . . . .
O1 O 0.3233(3) 0.3186(2) 0.8293(2) 0.0926(11) Uani 1 1 d . . . . .
N3 N 0.3715(3) 0.8096(3) 0.3000(3) 0.0729(11) Uani 1 1 d . . . . .
O15 O 0.6012(3) 0.8207(2) 0.8454(2) 0.0934(11) Uani 1 1 d . . . . .
O5 O 0.7662(3) -0.0428(2) 0.6498(3) 0.1006(12) Uani 1 1 d . . . . .
O8 O 0.8504(3) 0.4502(2) 0.4886(2) 0.1037(13) Uani 1 1 d . . . . .
O6 O 0.9595(3) 0.1819(3) 0.4092(2) 0.1056(13) Uani 1 1 d . . . . .
O14 O 0.5791(3) 0.7159(2) 0.9621(3) 0.1055(13) Uani 1 1 d . . . . .
O3 O 0.3802(3) 0.0291(3) 0.7255(3) 0.1081(13) Uani 1 1 d . . . . .
O4 O 0.6297(3) 0.1205(3) 0.4205(3) 0.1091(13) Uani 1 1 d . . . . .
O16 O 0.5360(3) 0.8593(3) 0.9773(2) 0.1063(13) Uani 1 1 d . . . . .
C33 C 0.4808(4) 0.5169(3) 0.6377(3) 0.0608(12) Uani 1 1 d . . . . .
O7 O 0.9159(4) 0.1823(3) 0.7122(3) 0.1270(17) Uani 1 1 d . . . . .
C30 C 0.5840(4) 0.4423(3) 0.7473(3) 0.0628(12) Uani 1 1 d . . . . .
O12 O 0.0814(3) 0.6788(3) 0.9517(3) 0.1316(17) Uani 1 1 d . . . . .
N4 N 0.4235(4) 0.8943(3) 0.1949(3) 0.0971(15) Uani 1 1 d . . . . .
C25 C 0.8233(4) 0.3932(3) 0.6241(3) 0.0672(13) Uani 1 1 d . . . . .
C32 C 0.4263(4) 0.4757(3) 0.7101(3) 0.0630(12) Uani 1 1 d . . . . .
C34 C 0.5863(4) 0.5148(3) 0.6191(3) 0.0632(12) Uani 1 1 d . . . . .
H34 H 0.622270 0.540060 0.568743 0.076 Uiso 1 1 calc R U . . .
C64 C 0.3914(4) 0.7512(3) 0.8897(3) 0.0638(12) Uani 1 1 d . . . . .
C1 C 0.3058(3) 0.3913(3) 0.7073(3) 0.0601(12) Uani 1 1 d . . . . .
C29 C 0.6411(4) 0.4765(3) 0.6727(3) 0.0614(12) Uani 1 1 d . . . . .
C22 C 0.9421(3) 0.2405(3) 0.5784(3) 0.0685(13) Uani 1 1 d . . . . .
C65 C 0.4138(4) 0.8013(3) 0.9327(3) 0.0667(13) Uani 1 1 d . . . . .
C5 C 0.2856(3) 0.3210(3) 0.6130(3) 0.0659(13) Uani 1 1 d . . . . .
N1 N 0.7814(4) 0.5295(3) 0.9760(3) 0.0975(15) Uani 1 1 d . . . . .
C31 C 0.4799(4) 0.4406(3) 0.7652(3) 0.0665(13) Uani 1 1 d . . . . .
H31 H 0.444180 0.415224 0.815610 0.080 Uiso 1 1 calc R U . . .
C35 C 0.3131(4) 0.4685(3) 0.7298(3) 0.0692(13) Uani 1 1 d . . . . .
H35A H 0.277310 0.469129 0.786893 0.083 Uiso 1 1 calc R U . . .
H35B H 0.278564 0.515729 0.700962 0.083 Uiso 1 1 calc R U . . .
C26 C 0.8681(4) 0.3821(3) 0.5443(3) 0.0737(14) Uani 1 1 d . . . . .
O11 O 0.0885(4) 0.7830(3) 0.8352(3) 0.1331(16) Uani 1 1 d . . . . .
C6 C 0.2919(3) 0.3910(3) 0.6351(3) 0.0635(12) Uani 1 1 d . . . . .
H6 H 0.286757 0.440485 0.600440 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7557(4) 0.4745(3) 0.6510(3) 0.0700(13) Uani 1 1 d . . . . .
H28A H 0.769728 0.483506 0.697190 0.084 Uiso 1 1 calc R U . . .
H28B H 0.775217 0.519356 0.608025 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2945(3) 0.2451(3) 0.6613(3) 0.0680(13) Uani 1 1 d . . . . .
C69 C 0.2856(4) 0.7543(3) 0.8978(3) 0.0679(13) Uani 1 1 d . . . . .
C60 C 0.2627(4) 0.7041(3) 0.8565(3) 0.0760(14) Uani 1 1 d . . . . .
C2 C 0.3119(4) 0.3159(3) 0.7572(3) 0.0691(13) Uani 1 1 d . . . . .
C27 C 0.9270(4) 0.3077(3) 0.5230(3) 0.0737(14) Uani 1 1 d . . . . .
H27 H 0.957952 0.302823 0.468691 0.088 Uiso 1 1 calc R U . . .
N2 N 0.8366(4) 0.6449(4) 0.9341(4) 0.1079(16) Uani 1 1 d . . . . .
C8 C 0.4006(4) 0.1174(3) 0.6051(3) 0.0702(13) Uani 1 1 d . . . . .
C52 C 0.4666(4) 0.6092(3) 0.5186(3) 0.0690(13) Uani 1 1 d . . . . .
H52A H 0.515228 0.575979 0.478175 0.083 Uiso 1 1 calc R U . . .
H52B H 0.504492 0.643827 0.529698 0.083 Uiso 1 1 calc R U . . .
C16 C 0.8157(4) 0.0128(3) 0.5906(4) 0.0753(14) Uani 1 1 d . . . . .
C63 C 0.4704(4) 0.6985(3) 0.8398(3) 0.0794(15) Uani 1 1 d . . . . .
H63 H 0.540087 0.695227 0.834364 0.095 Uiso 1 1 calc R U . . .
C23 C 0.8985(4) 0.2510(3) 0.6576(3) 0.0780(15) Uani 1 1 d . . . . .
C12 C 0.5652(5) 0.0996(3) 0.4958(4) 0.0801(15) Uani 1 1 d . . . . .
C15 C 0.7936(4) 0.0273(3) 0.5201(4) 0.0773(15) Uani 1 1 d . . . . .
C53 C 0.3806(4) 0.6612(3) 0.4896(3) 0.0718(13) Uani 1 1 d . . . . .
H53A H 0.338038 0.699290 0.527303 0.086 Uiso 1 1 calc R U . . .
H53B H 0.336375 0.626081 0.487477 0.086 Uiso 1 1 calc R U . . .
C54 C 0.4212(4) 0.7091(3) 0.4078(3) 0.0723(13) Uani 1 1 d . . . . .
H54A H 0.472904 0.738243 0.408041 0.087 Uiso 1 1 calc R U . . .
H54B H 0.455619 0.671028 0.368779 0.087 Uiso 1 1 calc R U . . .
C3 C 0.3073(4) 0.2452(3) 0.7342(3) 0.0720(14) Uani 1 1 d . . . . .
H3 H 0.312926 0.195662 0.768689 0.086 Uiso 1 1 calc R U . . .
C21 C 1.0020(4) 0.1580(3) 0.5520(3) 0.0819(15) Uani 1 1 d . . . . .
H21A H 1.032026 0.125540 0.592719 0.098 Uiso 1 1 calc R U . . .
H21B H 1.058872 0.166961 0.502462 0.098 Uiso 1 1 calc R U . . .
C17 C 0.8852(4) 0.0524(3) 0.6005(3) 0.0787(15) Uani 1 1 d . . . . .
H17 H 0.900889 0.040104 0.648276 0.094 Uiso 1 1 calc R U . . .
C19 C 0.9092(4) 0.1253(4) 0.4682(4) 0.0830(15) Uani 1 1 d . . . . .
C13 C 0.4633(5) 0.1415(3) 0.5286(4) 0.0816(15) Uani 1 1 d . . . . .
H13 H 0.436872 0.187582 0.497667 0.098 Uiso 1 1 calc R U . . .
C11 C 0.6064(4) 0.0307(3) 0.5415(4) 0.0781(14) Uani 1 1 d . . . . .
C18 C 0.9317(4) 0.1107(3) 0.5390(3) 0.0727(14) Uani 1 1 d . . . . .
C20 C 0.8423(4) 0.0847(4) 0.4591(3) 0.0854(16) Uani 1 1 d . . . . .
H20 H 0.828587 0.095661 0.410588 0.102 Uiso 1 1 calc R U . . .
C9 C 0.4413(5) 0.0496(3) 0.6486(4) 0.0759(14) Uani 1 1 d . . . . .
C10 C 0.5415(5) 0.0062(3) 0.6168(4) 0.0830(16) Uani 1 1 d . . . . .
H10 H 0.565659 -0.041330 0.647394 0.100 Uiso 1 1 calc R U . . .
C55 C 0.3365(4) 0.7699(3) 0.3828(3) 0.0741(14) Uani 1 1 d . . . . .
H55A H 0.280529 0.741798 0.389624 0.089 Uiso 1 1 calc R U . . .
H55B H 0.308311 0.812001 0.417983 0.089 Uiso 1 1 calc R U . . .
O13 O 0.1381(4) 0.6395(3) 0.8204(4) 0.1527(19) Uani 1 1 d . . . . .
C68 C 0.2053(5) 0.8064(4) 0.9485(3) 0.0889(16) Uani 1 1 d . . . . .
H68 H 0.135494 0.807808 0.955609 0.107 Uiso 1 1 calc R U . . .
C61 C 0.3415(6) 0.6551(3) 0.8085(4) 0.0912(17) Uani 1 1 d . . . . .
H61 H 0.325343 0.622508 0.780784 0.109 Uiso 1 1 calc R U . . .
C24 C 0.8421(4) 0.3256(3) 0.6793(3) 0.0819(15) Uani 1 1 d . . . . .
H24 H 0.815128 0.330969 0.733653 0.098 Uiso 1 1 calc R U . . .
C66 C 0.3344(5) 0.8522(3) 0.9804(3) 0.0874(16) Uani 1 1 d . . . . .
H66 H 0.348916 0.885305 1.008560 0.105 Uiso 1 1 calc R U . . .
C7 C 0.2934(4) 0.1655(3) 0.6376(4) 0.0840(16) Uani 1 1 d . . . . .
H7A H 0.253592 0.132258 0.684238 0.101 Uiso 1 1 calc R U . . .
H7B H 0.258619 0.177518 0.597299 0.101 Uiso 1 1 calc R U . . .
C58 C 0.3940(5) 0.8821(4) 0.2739(4) 0.0971(19) Uani 1 1 d . . . . .
H58 H 0.389974 0.919912 0.305928 0.117 Uiso 1 1 calc R U . . .
C44 C 0.5711(5) 0.4013(4) 0.8859(4) 0.113(2) Uani 1 1 d D . . . .
H44A H 0.513894 0.448350 0.895320 0.135 Uiso 1 1 calc R U . . .
H44B H 0.541440 0.351836 0.898767 0.135 Uiso 1 1 calc R U . . .
C67 C 0.2313(5) 0.8540(4) 0.9864(3) 0.0966(18) Uani 1 1 d . . . . .
H67 H 0.178052 0.889718 1.018058 0.116 Uiso 1 1 calc R U . . .
C14 C 0.7165(4) -0.0142(3) 0.5100(4) 0.0923(17) Uani 1 1 d . . . . .
H14A H 0.733176 -0.017102 0.453379 0.111 Uiso 1 1 calc R U . . .
H14B H 0.722575 -0.070307 0.538190 0.111 Uiso 1 1 calc R U . . .
C62 C 0.4446(5) 0.6516(3) 0.7989(4) 0.0951(18) Uani 1 1 d . . . . .
H62 H 0.496919 0.617535 0.764775 0.114 Uiso 1 1 calc R U . . .
C50 C 0.7781(5) 0.5994(4) 0.9274(4) 0.107(2) Uani 1 1 d . . . . .
H50 H 0.738821 0.614749 0.892513 0.129 Uiso 1 1 calc R U . . .
C46 C 0.6797(6) 0.4720(4) 0.9244(4) 0.109(2) Uani 1 1 d D . . . .
H46A H 0.730564 0.478386 0.871054 0.130 Uiso 1 1 calc R U . . .
H46B H 0.625044 0.520914 0.929004 0.130 Uiso 1 1 calc R U . . .
C57 C 0.4224(6) 0.8273(4) 0.1697(4) 0.113(2) Uani 1 1 d . . . . .
H57 H 0.441651 0.819352 0.116409 0.135 Uiso 1 1 calc R U . . .
C56 C 0.3896(6) 0.7743(4) 0.2328(4) 0.119(2) Uani 1 1 d . . . . .
H56 H 0.380082 0.721799 0.232801 0.143 Uiso 1 1 calc R U . . .
C47 C 0.7302(6) 0.4633(4) 0.9846(4) 0.110(2) Uani 1 1 d . . . . .
H47A H 0.677930 0.459178 1.037497 0.132 Uiso 1 1 calc R U . . .
H47B H 0.781191 0.412175 0.981828 0.132 Uiso 1 1 calc R U . . .
C45 C 0.6327(6) 0.3956(4) 0.9366(4) 0.122(2) Uani 1 1 d D . . . .
H45A H 0.689069 0.348106 0.926741 0.146 Uiso 1 1 calc R U . . .
H45B H 0.589116 0.385964 0.992278 0.146 Uiso 1 1 calc R U . . .
C37 C 0.1673(5) 0.3387(4) 0.5430(4) 0.108(2) Uani 1 1 d . . . . .
H37A H 0.163573 0.343060 0.490024 0.163 Uiso 1 1 calc R U . . .
H37B H 0.130086 0.388863 0.564829 0.163 Uiso 1 1 calc R U . . .
H37C H 0.136415 0.293123 0.576980 0.163 Uiso 1 1 calc R U . . .
C36 C 0.3092(6) 0.2492(4) 0.8894(4) 0.122(2) Uani 1 1 d . . . . .
H36A H 0.352806 0.200496 0.867597 0.183 Uiso 1 1 calc R U . . .
H36B H 0.237211 0.243323 0.908035 0.183 Uiso 1 1 calc R U . . .
H36C H 0.327863 0.256407 0.933578 0.183 Uiso 1 1 calc R U . . .
C40 C 0.8014(6) -0.0708(4) 0.7181(4) 0.130(3) Uani 1 1 d . . . . .
H40A H 0.873554 -0.097540 0.701161 0.195 Uiso 1 1 calc R U . . .
H40B H 0.760097 -0.109255 0.755445 0.195 Uiso 1 1 calc R U . . .
H40C H 0.794311 -0.024490 0.743696 0.195 Uiso 1 1 calc R U . . .
C48 C 0.8430(6) 0.5324(5) 1.0193(4) 0.120(2) Uani 1 1 d . . . . .
H48 H 0.858858 0.491934 1.059654 0.144 Uiso 1 1 calc R U . . .
C41 C 0.9233(6) 0.2109(5) 0.3413(4) 0.138(3) Uani 1 1 d . . . . .
H41A H 0.946602 0.168620 0.307437 0.207 Uiso 1 1 calc R U . . .
H41B H 0.950779 0.259398 0.311535 0.207 Uiso 1 1 calc R U . . .
H41C H 0.848252 0.224066 0.359460 0.207 Uiso 1 1 calc R U . . .
C39 C 0.5954(6) 0.1918(5) 0.3716(4) 0.135(3) Uani 1 1 d . . . . .
H39A H 0.645802 0.195044 0.318631 0.202 Uiso 1 1 calc R U . . .
H39B H 0.587932 0.240021 0.394580 0.202 Uiso 1 1 calc R U . . .
H39C H 0.529182 0.188626 0.368427 0.202 Uiso 1 1 calc R U . . .
O17 O 0.7508(7) 0.6945(5) 0.7590(5) 0.101(2) Uani 0.5 1 d D . P . .
H17A H 0.741562 0.738972 0.774089 0.152 Uiso 0.5 1 calc R U P . .
C51 C 0.8514(6) 0.7266(4) 0.8911(5) 0.130(3) Uani 1 1 d . . . . .
H51A H 0.907397 0.721608 0.841222 0.194 Uiso 1 1 calc R U . . .
H51B H 0.868342 0.756068 0.923214 0.194 Uiso 1 1 calc R U . . .
H51C H 0.788124 0.756110 0.880489 0.194 Uiso 1 1 calc R U . . .
C49 C 0.8757(7) 0.6033(6) 0.9932(5) 0.134(3) Uani 1 1 d . . . . .
H49 H 0.918746 0.621648 1.012366 0.161 Uiso 1 1 calc R U . . .
C38 C 0.3924(7) -0.0543(5) 0.7635(5) 0.157(3) Uani 1 1 d . . . . .
H38A H 0.372204 -0.087496 0.736735 0.236 Uiso 1 1 calc R U . . .
H38B H 0.348897 -0.057193 0.818835 0.236 Uiso 1 1 calc R U . . .
H38C H 0.464197 -0.074426 0.760660 0.236 Uiso 1 1 calc R U . . .
C43 C 0.9088(7) 0.4437(5) 0.4056(4) 0.168(4) Uani 1 1 d . . . . .
H43A H 0.893991 0.495573 0.373169 0.252 Uiso 1 1 calc R U . . .
H43B H 0.889279 0.401330 0.389323 0.252 Uiso 1 1 calc R U . . .
H43C H 0.982278 0.430037 0.398955 0.252 Uiso 1 1 calc R U . . .
C59 C 0.4576(9) 0.9700(5) 0.1403(5) 0.205(5) Uani 1 1 d . . . . .
H59A H 0.402016 1.001737 0.120522 0.307 Uiso 1 1 calc R U . . .
H59B H 0.518172 0.954041 0.095875 0.307 Uiso 1 1 calc R U . . .
H59C H 0.474595 1.002741 0.169543 0.307 Uiso 1 1 calc R U . . .
C42 C 0.8698(9) 0.1893(6) 0.7948(5) 0.206(5) Uani 1 1 d . . . . .
H42A H 0.810962 0.234270 0.802185 0.309 Uiso 1 1 calc R U . . .
H42B H 0.920290 0.199579 0.814689 0.309 Uiso 1 1 calc R U . . .
H42C H 0.846771 0.138890 0.823829 0.309 Uiso 1 1 calc R U . . .
C71 C 0.7753(13) 0.7050(9) 0.6818(6) 0.132(6) Uani 0.5 1 d D . P . .
H71A H 0.798297 0.650918 0.664560 0.158 Uiso 0.5 1 calc R U P . .
H71B H 0.834623 0.732869 0.659258 0.158 Uiso 0.5 1 calc R U P . .
C70 C 0.6985(11) 0.7490(9) 0.6488(7) 0.119(5) Uani 0.5 1 d D . P . .
H70A H 0.729561 0.782879 0.599725 0.179 Uiso 0.5 1 calc R U P . .
H70B H 0.646964 0.783397 0.686039 0.179 Uiso 0.5 1 calc R U P . .
H70C H 0.665865 0.711218 0.637650 0.179 Uiso 0.5 1 calc R U P . .
O20 O 0.0152(11) 0.5509(9) 0.7827(8) 0.163(4) Uani 0.5 1 d D . P . .
H20A H -0.005860 0.556397 0.744505 0.245 Uiso 0.5 1 calc R U P . .
C77 C 0.0241(11) 0.4680(14) 0.8190(11) 0.168(9) Uani 0.5 1 d D . P . .
H77A H 0.097562 0.447505 0.813130 0.202 Uiso 0.5 1 calc R U P . .
H77B H -0.012400 0.468252 0.876136 0.202 Uiso 0.5 1 calc R U P . .
C76 C -0.0097(14) 0.4087(15) 0.7962(13) 0.244(15) Uani 0.5 1 d . . P . .
H76A H 0.045061 0.385545 0.752031 0.366 Uiso 0.5 1 calc R U P . .
H76B H -0.070353 0.434181 0.780106 0.366 Uiso 0.5 1 calc R U P . .
H76C H -0.027214 0.365764 0.840785 0.366 Uiso 0.5 1 calc R U P . .
C72 C 1.0004(13) -0.0543(10) 0.8036(12) 0.179(8) Uani 0.5 1 d D U P . .
H72A H 1.018524 -0.113133 0.804806 0.269 Uiso 0.5 1 calc R U P . .
H72B H 0.947697 -0.032067 0.777988 0.269 Uiso 0.5 1 calc R U P . .
H72C H 0.973941 -0.041563 0.857583 0.269 Uiso 0.5 1 calc R U P . .
C73 C 1.0972(19) -0.0163(12) 0.7567(11) 0.160(7) Uani 0.5 1 d D U P . .
H73A H 1.157753 -0.057577 0.735016 0.192 Uiso 0.5 1 calc R U P . .
H73B H 1.085531 0.026836 0.713611 0.192 Uiso 0.5 1 calc R U P . .
O19 O 0.223(2) 0.0280(13) 1.0809(12) 0.327(12) Uani 0.5 1 d D U P . .
H19 H 0.257921 -0.018688 1.077638 0.490 Uiso 0.5 1 d R U P . .
C74 C 0.149(2) 0.0855(12) 0.9908(15) 0.278(15) Uani 0.5 1 d D U P . .
H74A H 0.112837 0.141032 0.997673 0.417 Uiso 0.5 1 calc R U P . .
H74B H 0.105459 0.047363 1.024901 0.417 Uiso 0.5 1 calc R U P . .
H74C H 0.167262 0.078272 0.935665 0.417 Uiso 0.5 1 calc R U P . .
C75 C 0.249(2) 0.0696(15) 1.0129(16) 0.235(12) Uani 0.5 1 d D U P . .
H75A H 0.306985 0.038740 0.975324 0.282 Uiso 0.5 1 calc R U P . .
H75B H 0.266531 0.120796 1.014893 0.282 Uiso 0.5 1 calc R U P . .
O18 O 1.1055(19) 0.0117(15) 0.8111(16) 0.341(13) Uani 0.5 1 d D U P . .
H18 H 1.166379 0.016148 0.800744 0.512 Uiso 0.5 1 d R U P . .


_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
S2 O15 1.444(3) . ?
S2 O14 1.433(4) . ?
S2 O16 1.444(4) . ?
S2 C65 1.776(5) . ?
S1 O12 1.458(5) . ?
S1 O11 1.435(4) . ?
S1 C60 1.781(6) . ?
S1 O13 1.430(5) . ?
O10 C33 1.375(5) . ?
O10 C52 1.415(5) . ?
O9 C30 1.362(5) . ?
O9 C44 1.458(7) . ?
O2 C5 1.392(6) . ?
O2 C37 1.403(6) . ?
O1 C2 1.375(6) . ?
O1 C36 1.411(6) . ?
N3 C55 1.454(6) . ?
N3 C58 1.284(6) . ?
N3 C56 1.379(7) . ?
O5 C16 1.360(6) . ?
O5 C40 1.428(7) . ?
O8 C26 1.384(5) . ?
O8 C43 1.436(7) . ?
O6 C19 1.374(6) . ?
O6 C41 1.429(7) . ?
O3 C9 1.361(6) . ?
O3 C38 1.421(7) . ?
O4 C12 1.359(6) . ?
O4 C39 1.414(7) . ?
C33 C32 1.385(6) . ?
C33 C34 1.379(6) . ?
O7 C23 1.378(6) . ?
O7 C42 1.412(9) . ?
C30 C29 1.376(6) . ?
C30 C31 1.376(6) . ?
N4 C58 1.315(7) . ?
N4 C57 1.313(7) . ?
N4 C59 1.497(7) . ?
C25 C26 1.380(7) . ?
C25 C28 1.525(6) . ?
C25 C24 1.378(6) . ?
C32 C31 1.395(6) . ?
C32 C35 1.518(6) . ?
C34 H34 0.9300 . ?
C34 C29 1.393(6) . ?
C64 C65 1.417(7) . ?
C64 C69 1.416(7) . ?
C64 C63 1.403(7) . ?
C1 C35 1.486(6) . ?
C1 C6 1.381(6) . ?
C1 C2 1.390(6) . ?
C29 C28 1.495(6) . ?
C22 C27 1.364(6) . ?
C22 C23 1.367(7) . ?
C22 C21 1.513(7) . ?
C65 C66 1.368(7) . ?
C5 C6 1.360(6) . ?
C5 C4 1.386(6) . ?
N1 C50 1.307(7) . ?
N1 C47 1.423(7) . ?
N1 C48 1.365(8) . ?
C31 H31 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C26 C27 1.367(7) . ?
C6 H6 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C4 C3 1.388(7) . ?
C4 C7 1.503(7) . ?
C69 C60 1.400(7) . ?
C69 C68 1.411(7) . ?
C60 C61 1.348(7) . ?
C2 C3 1.369(7) . ?
C27 H27 0.9300 . ?
N2 C50 1.302(7) . ?
N2 C51 1.449(7) . ?
N2 C49 1.348(8) . ?
C8 C13 1.376(7) . ?
C8 C9 1.359(7) . ?
C8 C7 1.487(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.484(6) . ?
C16 C15 1.369(7) . ?
C16 C17 1.385(7) . ?
C63 H63 0.9300 . ?
C63 C62 1.373(8) . ?
C23 C24 1.363(7) . ?
C12 C13 1.395(8) . ?
C12 C11 1.394(7) . ?
C15 C20 1.389(7) . ?
C15 C14 1.501(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.500(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.490(6) . ?
C3 H3 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C18 1.514(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(7) . ?
C19 C18 1.374(7) . ?
C19 C20 1.359(8) . ?
C13 H13 0.9300 . ?
C11 C10 1.374(7) . ?
C11 C14 1.495(7) . ?
C20 H20 0.9300 . ?
C9 C10 1.384(7) . ?
C10 H10 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C68 H68 0.9300 . ?
C68 C67 1.343(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.372(8) . ?
C24 H24 0.9300 . ?
C66 H66 0.9300 . ?
C66 C67 1.395(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C58 H58 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.435(7) . ?
C67 H67 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C62 H62 0.9300 . ?
C50 H50 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.455(8) . ?
C46 C45 1.529(7) . ?
C57 H57 0.9300 . ?
C57 C56 1.298(7) . ?
C56 H56 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C49 1.316(9) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O17 H17A 0.8200 . ?
O17 C71 1.287(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C49 H49 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C70 1.384(13) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
O20 H20A 0.8200 . ?
O20 C77 1.405(14) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C76 1.40(2) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 C73 1.523(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 O18 1.228(17) . ?
O19 H19 0.8201 . ?
O19 C75 1.246(16) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 C75 1.517(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
O18 H18 0.8202 . ?

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
O15 S2 C65 106.0(2) . . ?
O14 S2 O15 113.9(3) . . ?
O14 S2 O16 112.9(3) . . ?
O14 S2 C65 105.2(2) . . ?
O16 S2 O15 111.9(2) . . ?
O16 S2 C65 106.1(3) . . ?
O12 S1 C60 104.7(3) . . ?
O11 S1 O12 112.9(3) . . ?
O11 S1 C60 106.0(3) . . ?
O13 S1 O12 112.1(3) . . ?
O13 S1 O11 113.5(3) . . ?
O13 S1 C60 106.8(3) . . ?
C33 O10 C52 118.4(4) . . ?
C30 O9 C44 115.8(4) . . ?
C5 O2 C37 113.7(4) . . ?
C2 O1 C36 118.2(4) . . ?
C58 N3 C55 128.2(5) . . ?
C58 N3 C56 106.2(5) . . ?
C56 N3 C55 125.6(5) . . ?
C16 O5 C40 117.6(5) . . ?
C26 O8 C43 116.8(5) . . ?
C19 O6 C41 116.9(5) . . ?
C9 O3 C38 120.1(5) . . ?
C12 O4 C39 119.2(5) . . ?
O10 C33 C32 114.2(4) . . ?
O10 C33 C34 125.6(4) . . ?
C34 C33 C32 120.2(4) . . ?
C23 O7 C42 117.9(5) . . ?
O9 C30 C29 116.5(4) . . ?
O9 C30 C31 122.4(4) . . ?
C29 C30 C31 121.1(4) . . ?
C58 N4 C59 126.8(6) . . ?
C57 N4 C58 109.0(5) . . ?
C57 N4 C59 124.1(6) . . ?
C26 C25 C28 123.0(4) . . ?
C24 C25 C26 115.9(5) . . ?
C24 C25 C28 121.1(5) . . ?
C33 C32 C31 117.0(4) . . ?
C33 C32 C35 122.1(4) . . ?
C31 C32 C35 120.8(4) . . ?
C33 C34 H34 118.7 . . ?
C33 C34 C29 122.6(4) . . ?
C29 C34 H34 118.7 . . ?
C69 C64 C65 118.9(4) . . ?
C63 C64 C65 122.1(5) . . ?
C63 C64 C69 119.0(5) . . ?
C6 C1 C35 121.2(4) . . ?
C6 C1 C2 116.5(4) . . ?
C2 C1 C35 122.3(5) . . ?
C30 C29 C34 116.7(4) . . ?
C30 C29 C28 121.6(5) . . ?
C34 C29 C28 121.7(4) . . ?
C27 C22 C23 117.0(5) . . ?
C27 C22 C21 120.6(5) . . ?
C23 C22 C21 122.4(5) . . ?
C64 C65 S2 121.9(4) . . ?
C66 C65 S2 117.8(4) . . ?
C66 C65 C64 120.2(5) . . ?
C6 C5 O2 118.9(4) . . ?
C6 C5 C4 121.8(5) . . ?
C4 C5 O2 119.3(5) . . ?
C50 N1 C47 127.9(6) . . ?
C50 N1 C48 106.3(6) . . ?
C48 N1 C47 125.8(6) . . ?
C30 C31 C32 122.0(4) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C32 C35 H35A 109.4 . . ?
C32 C35 H35B 109.4 . . ?
C1 C35 C32 111.3(4) . . ?
C1 C35 H35A 109.4 . . ?
C1 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C25 C26 O8 116.1(5) . . ?
C27 C26 O8 123.0(5) . . ?
C27 C26 C25 120.9(5) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.3(4) . . ?
C5 C6 H6 118.9 . . ?
C25 C28 H28A 108.9 . . ?
C25 C28 H28B 108.9 . . ?
C29 C28 C25 113.2(4) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C5 C4 C3 116.1(5) . . ?
C5 C4 C7 123.7(5) . . ?
C3 C4 C7 120.2(5) . . ?
C60 C69 C64 119.2(5) . . ?
C60 C69 C68 121.2(5) . . ?
C68 C69 C64 119.6(5) . . ?
C69 C60 S1 122.3(4) . . ?
C61 C60 S1 118.2(5) . . ?
C61 C60 C69 119.5(5) . . ?
O1 C2 C1 115.0(5) . . ?
C3 C2 O1 123.8(5) . . ?
C3 C2 C1 121.1(5) . . ?
C22 C27 C26 122.6(5) . . ?
C22 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C50 N2 C51 127.3(6) . . ?
C50 N2 C49 106.2(6) . . ?
C49 N2 C51 126.4(7) . . ?
C13 C8 C7 120.2(5) . . ?
C9 C8 C13 117.3(5) . . ?
C9 C8 C7 122.5(5) . . ?
O10 C52 H52A 110.2 . . ?
O10 C52 H52B 110.2 . . ?
O10 C52 C53 107.4(4) . . ?
H52A C52 H52B 108.5 . . ?
C53 C52 H52A 110.2 . . ?
C53 C52 H52B 110.2 . . ?
O5 C16 C15 116.2(5) . . ?
O5 C16 C17 122.3(5) . . ?
C15 C16 C17 121.5(5) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 C64 119.9(5) . . ?
C62 C63 H63 120.1 . . ?
C22 C23 O7 115.8(5) . . ?
C24 C23 O7 123.4(5) . . ?
C24 C23 C22 120.9(5) . . ?
O4 C12 C13 124.7(5) . . ?
O4 C12 C11 115.7(6) . . ?
C13 C12 C11 119.6(5) . . ?
C16 C15 C20 117.2(5) . . ?
C16 C15 C14 121.5(5) . . ?
C20 C15 C14 121.2(6) . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C52 C53 C54 111.9(4) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 C53 112.3(4) . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C4 C3 H3 118.9 . . ?
C2 C3 C4 122.2(5) . . ?
C2 C3 H3 118.9 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C22 C21 C18 111.3(4) . . ?
H21A C21 H21B 108.0 . . ?
C18 C21 H21A 109.4 . . ?
C18 C21 H21B 109.4 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
O6 C19 C18 115.4(5) . . ?
C20 C19 O6 123.8(6) . . ?
C20 C19 C18 120.8(5) . . ?
C8 C13 C12 122.5(5) . . ?
C8 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C12 C11 C14 121.4(5) . . ?
C10 C11 C12 117.0(5) . . ?
C10 C11 C14 121.6(5) . . ?
C17 C18 C21 119.9(5) . . ?
C19 C18 C21 121.8(5) . . ?
C19 C18 C17 118.2(5) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 122.1(5) . . ?
C19 C20 H20 119.0 . . ?
O3 C9 C10 122.3(5) . . ?
C8 C9 O3 116.5(5) . . ?
C8 C9 C10 121.1(5) . . ?
C11 C10 C9 122.4(5) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C55 C54 113.4(4) . . ?
N3 C55 H55A 108.9 . . ?
N3 C55 H55B 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C69 C68 H68 120.5 . . ?
C67 C68 C69 119.0(6) . . ?
C67 C68 H68 120.5 . . ?
C60 C61 H61 118.8 . . ?
C60 C61 C62 122.4(6) . . ?
C62 C61 H61 118.8 . . ?
C25 C24 H24 118.6 . . ?
C23 C24 C25 122.7(5) . . ?
C23 C24 H24 118.6 . . ?
C65 C66 H66 120.4 . . ?
C65 C66 C67 119.2(6) . . ?
C67 C66 H66 120.4 . . ?
C4 C7 H7A 109.2 . . ?
C4 C7 H7B 109.2 . . ?
C8 C7 C4 112.2(4) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C58 N4 109.2(5) . . ?
N3 C58 H58 125.4 . . ?
N4 C58 H58 125.4 . . ?
O9 C44 H44A 109.7 . . ?
O9 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 O9 109.9(5) . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C68 C67 C66 123.1(6) . . ?
C68 C67 H67 118.5 . . ?
C66 C67 H67 118.5 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C11 C14 C15 112.1(4) . . ?
C11 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C63 C62 H62 120.1 . . ?
C61 C62 C63 119.9(6) . . ?
C61 C62 H62 120.1 . . ?
N1 C50 H50 124.3 . . ?
N2 C50 N1 111.4(6) . . ?
N2 C50 H50 124.3 . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C47 C46 C45 109.8(6) . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
N4 C57 H57 126.3 . . ?
C56 C57 N4 107.4(6) . . ?
C56 C57 H57 126.3 . . ?
N3 C56 H56 126.0 . . ?
C57 C56 N3 108.0(6) . . ?
C57 C56 H56 126.0 . . ?
N1 C47 C46 114.3(6) . . ?
N1 C47 H47A 108.7 . . ?
N1 C47 H47B 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C44 C45 C46 114.5(6) . . ?
C44 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C48 H48 126.4 . . ?
C49 C48 N1 107.1(7) . . ?
C49 C48 H48 126.4 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C71 O17 H17A 109.5 . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C49 H49 125.5 . . ?
C48 C49 N2 108.9(7) . . ?
C48 C49 H49 125.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C59 H59A 109.5 . . ?
N4 C59 H59B 109.5 . . ?
N4 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O17 C71 H71A 108.0 . . ?
O17 C71 H71B 108.0 . . ?
O17 C71 C70 117.4(12) . . ?
H71A C71 H71B 107.2 . . ?
C70 C71 H71A 108.0 . . ?
C70 C71 H71B 108.0 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C77 O20 H20A 109.5 . . ?
O20 C77 H77A 106.6 . . ?
O20 C77 H77B 106.6 . . ?
H77A C77 H77B 106.6 . . ?
C76 C77 O20 123(2) . . ?
C76 C77 H77A 106.6 . . ?
C76 C77 H77B 106.6 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
C72 C73 H73A 111.9 . . ?
C72 C73 H73B 111.9 . . ?
H73A C73 H73B 109.6 . . ?
O18 C73 C72 99.2(17) . . ?
O18 C73 H73A 111.9 . . ?
O18 C73 H73B 111.9 . . ?
C75 O19 H19 107.7 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
O19 C75 C74 102(2) . . ?
O19 C75 H75A 111.4 . . ?
O19 C75 H75B 111.4 . . ?
C74 C75 H75A 111.4 . . ?
C74 C75 H75B 111.4 . . ?
H75A C75 H75B 109.3 . . ?
C73 O18 H18 109.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
