# Electronic Supplementary Material (ESI) 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_cu_tp_xt_001_150k_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2cyhys
_database_code_depnum_ccdc_archive 'CCDC 2203106'
loop_
_audit_author_name
_audit_author_address
xt
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 N O9, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C25 H27 N O10'
_chemical_formula_weight         501.47
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.647(3)
_cell_length_b                   15.996(3)
_cell_length_c                   21.798(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.457(9)
_cell_angle_gamma                90
_cell_volume                     4922.4(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8729
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      70.481
_cell_measurement_theta_min      3.473
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1594 before and 0.0950 after correction.
The Ratio of minimum to maximum transmission is 0.6981.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56578
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.424
_diffrn_reflns_theta_min         2.103
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                16552
_reflns_number_total             17882
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 7011 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         17882
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+0.5647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C28(H28), C52(H52), C74(H74)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C12(H12A,H12B), C18(H18A,H18B), C25(H25A,H25B), C34(H34A,H34B),
 C42(H42A,H42B), C55(H55A,H55B), C57(H57A,H57B), C68(H68A,H68B), C70(H70A,H70B),
  C81(H81A,H81B), C86(H86A,H86B), C96(H96A,H96B), C99(H99A,H99B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N7(H7A), N9(H9), C3(H3), C7(H7), C8(H8), C20(H20), C21(H21),
 C23(H23), C30(H30), C31(H31), C37(H37), C40(H40), C45(H45), C46(H46), C49(H49),
  C50(H50), C59(H59), C61(H61), C62(H62), C64(H64), C72(H72), C76(H76),
 C77(H77), C89(H89), C91(H91), C92(H92)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C24(H24A,H24B,
 H24C), C33(H33A,H33B,H33C), C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C56(H56A,
 H56B,H56C), C69(H69A,H69B,H69C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C87(H87A,H87B,H87C), C93(H93A,H93B,H93C), C97(H97A,H97B,H97C), C98(H98A,H98B,
 H98C), C101(H10D,H10E,H10F)
;
_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 -0.11350(17) 0.27025(16) 0.43220(12) 0.0423(5) Uani 1 1 d . . . . .
O2 O 0.23668(14) 0.57585(13) 0.62209(9) 0.0278(4) Uani 1 1 d . . . . .
O3 O 0.09635(13) 0.52312(12) 0.56820(9) 0.0266(4) Uani 1 1 d . . . . .
O4 O 0.20207(14) 0.43777(13) 0.63590(9) 0.0272(4) Uani 1 1 d . . . . .
O5 O 0.28027(15) 0.31548(13) 0.65473(9) 0.0307(4) Uani 1 1 d . . . . .
O6 O 0.29755(16) 0.60172(14) 0.50191(10) 0.0338(5) Uani 1 1 d . . . . .
O7 O 0.40169(14) 0.52322(13) 0.57339(10) 0.0309(4) Uani 1 1 d . . . . .
O8 O 0.26475(16) 0.42003(14) 0.84994(10) 0.0344(5) Uani 1 1 d . . . . .
O9 O 0.56886(18) 0.68612(16) 0.80091(11) 0.0416(5) Uani 1 1 d . . . . .
O10 O 0.41077(18) 0.58991(16) 1.20744(11) 0.0423(6) Uani 1 1 d . . . . .
O11 O 0.51096(17) 0.65788(16) 1.15749(10) 0.0396(5) Uani 1 1 d . . . . .
O12 O 0.23530(14) 0.45858(13) 1.01124(9) 0.0286(4) Uani 1 1 d . . . . .
O13 O 0.12383(15) 0.43079(14) 0.92110(10) 0.0340(5) Uani 1 1 d . . . . .
O14 O 0.12499(15) 0.55889(13) 0.97017(11) 0.0328(5) Uani 1 1 d . . . . .
O15 O 0.09271(16) 0.69337(15) 0.94258(12) 0.0387(5) Uani 1 1 d . . . . .
O16 O 0.16281(17) 0.51891(16) 0.79904(10) 0.0422(5) Uani 1 1 d . . . . .
O17 O 0.41338(16) -0.00301(14) 0.57394(11) 0.0373(5) Uani 1 1 d . . . . .
O18 O 0.01656(17) 0.19242(17) 0.32386(11) 0.0413(5) Uani 1 1 d . . . . .
O19 O 0.30160(16) 0.01287(14) 0.48118(10) 0.0345(5) Uani 1 1 d . . . . .
O20 O 0.39596(15) 0.12454(14) 0.52177(10) 0.0330(5) Uani 1 1 d . . . . .
O21 O 0.40658(16) 0.26169(14) 0.54670(11) 0.0364(5) Uani 1 1 d . . . . .
O22 O 0.32966(19) 0.07716(17) 0.69319(11) 0.0458(6) Uani 1 1 d . . . . .
O23 O 0.26915(17) -0.03693(14) 0.63599(11) 0.0371(5) Uani 1 1 d . . . . .
O24 O 0.61317(15) 0.73313(15) 1.03675(12) 0.0384(5) Uani 1 1 d . . . . .
O25 O 0.17927(16) 1.03018(15) 1.00408(11) 0.0381(5) Uani 1 1 d . . . . .
O26 O 0.26331(16) 0.89972(14) 0.85422(10) 0.0322(5) Uani 1 1 d . . . . .
O27 O 0.20313(17) 0.77040(14) 0.83278(10) 0.0357(5) Uani 1 1 d . . . . .
O28 O 0.22325(16) 1.03019(14) 0.88438(10) 0.0349(5) Uani 1 1 d . . . . .
O29 O 0.37099(15) 0.98171(13) 0.92323(10) 0.0324(5) Uani 1 1 d . . . . .
O30 O 0.07512(16) 0.93277(17) 0.95358(12) 0.0448(6) Uani 1 1 d . . . . .
O31 O 0.3805(3) 0.9527(2) 0.3207(2) 0.0817(11) Uani 1 1 d . . . . .
O32 O -0.1341(2) 0.9511(2) 0.84216(19) 0.0789(10) Uani 1 1 d . . . . .
O33 O 0.3381(2) 0.32387(17) 0.29315(11) 0.0468(6) Uani 1 1 d . . . . .
N2 N 0.28146(17) 0.39717(15) 0.56773(11) 0.0254(5) Uani 1 1 d . . . . .
H2 H 0.3171 0.3651 0.5507 0.031 Uiso 1 1 calc R U . . .
O36 O -0.16431(17) 0.32711(16) 0.51538(12) 0.0425(5) Uani 1 1 d . . . . .
N4 N 0.20083(18) 0.61750(16) 0.90621(12) 0.0306(5) Uani 1 1 d . . . . .
H4 H 0.2188 0.6569 0.8838 0.037 Uiso 1 1 calc R U . . .
O34 O -0.04752(19) 0.21821(17) 0.68874(13) 0.0497(7) Uani 1 1 d . . . . .
O37 O 0.12467(19) 0.12886(19) 0.27871(11) 0.0480(6) Uani 1 1 d . . . . .
N7 N 0.31387(18) 0.17159(16) 0.58656(13) 0.0308(5) Uani 1 1 d . . . . .
H7A H 0.2945 0.2066 0.6116 0.037 Uiso 1 1 calc R U . . .
O35 O 0.1931(2) 0.74133(18) 1.21262(12) 0.0483(6) Uani 1 1 d . . . . .
N9 N 0.21034(18) 0.83585(16) 0.92798(11) 0.0287(5) Uani 1 1 d . . . . .
H9 H 0.1867 0.7954 0.9465 0.034 Uiso 1 1 calc R U . . .
O38 O 0.64300(16) 0.79846(16) 0.94952(12) 0.0427(6) Uani 1 1 d . . . . .
O39 O -0.0416(2) 0.86216(18) 0.80828(13) 0.0498(6) Uani 1 1 d . . . . .
C1 C -0.1805(4) 0.2636(4) 0.4685(2) 0.0733(16) Uani 1 1 d . . . . .
H1A H -0.2454 0.2690 0.4401 0.088 Uiso 1 1 calc R U . . .
H1B H -0.1749 0.2081 0.4892 0.088 Uiso 1 1 calc R U . . .
C2 C -0.0528(2) 0.33277(19) 0.46148(15) 0.0313(6) Uani 1 1 d . . . . .
C3 C 0.0287(2) 0.35876(19) 0.44718(14) 0.0285(6) Uani 1 1 d . . . . .
H3 H 0.0491 0.3342 0.4134 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0805(2) 0.42339(18) 0.48484(13) 0.0254(6) Uani 1 1 d . . . . .
C5 C 0.1676(2) 0.46588(18) 0.47477(13) 0.0243(5) Uani 1 1 d . . . . .
H5 H 0.1478 0.5238 0.4596 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2107(2) 0.42715(18) 0.42535(13) 0.0258(6) Uani 1 1 d . . . . .
C7 C 0.2324(2) 0.34239(19) 0.42469(14) 0.0297(6) Uani 1 1 d . . . . .
H7 H 0.2183 0.3063 0.4555 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2741(2) 0.3097(2) 0.37987(15) 0.0336(7) Uani 1 1 d . . . . .
H8 H 0.2885 0.2518 0.3801 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2950(2) 0.3620(2) 0.33452(14) 0.0340(7) Uani 1 1 d . . . . .
C10 C 0.3675(3) 0.3765(3) 0.24929(19) 0.0529(10) Uani 1 1 d . . . . .
H10A H 0.3120 0.4040 0.2214 0.079 Uiso 1 1 calc R U . . .
H10B H 0.3991 0.3427 0.2235 0.079 Uiso 1 1 calc R U . . .
H10C H 0.4115 0.4188 0.2727 0.079 Uiso 1 1 calc R U . . .
C11 C 0.2729(3) 0.6559(4) 0.7168(2) 0.0750(16) Uani 1 1 d . . . . .
H11A H 0.3226 0.6163 0.7377 0.112 Uiso 1 1 calc R U . . .
H11B H 0.2472 0.6830 0.7490 0.112 Uiso 1 1 calc R U . . .
H11C H 0.2997 0.6984 0.6943 0.112 Uiso 1 1 calc R U . . .
C12 C 0.1969(2) 0.6111(2) 0.67126(14) 0.0326(6) Uani 1 1 d . . . . .
H12A H 0.1717 0.5659 0.6931 0.039 Uiso 1 1 calc R U . . .
H12B H 0.1445 0.6499 0.6519 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1927(2) 0.50687(17) 0.59201(12) 0.0238(5) Uani 1 1 d . . . . .
C14 C 0.0465(2) 0.45679(18) 0.53338(13) 0.0255(6) Uani 1 1 d . . . . .
C15 C 0.24256(19) 0.47554(17) 0.54038(12) 0.0233(5) Uani 1 1 d . . . . .
C16 C 0.2583(2) 0.37745(18) 0.62174(13) 0.0251(6) Uani 1 1 d . . . . .
C17 C 0.3174(2) 0.54097(18) 0.53583(13) 0.0264(6) Uani 1 1 d . . . . .
C18 C 0.4742(2) 0.5878(2) 0.57887(17) 0.0375(7) Uani 1 1 d . . . . .
H18A H 0.4670 0.6147 0.5369 0.045 Uiso 1 1 calc R U . . .
H18B H 0.5378 0.5619 0.5920 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4656(3) 0.6524(3) 0.6266(2) 0.0490(9) Uani 1 1 d . . . . .
H19A H 0.4048 0.6815 0.6116 0.074 Uiso 1 1 calc R U . . .
H19B H 0.5175 0.6927 0.6321 0.074 Uiso 1 1 calc R U . . .
H19C H 0.4687 0.6252 0.6674 0.074 Uiso 1 1 calc R U . . .
C20 C 0.2308(2) 0.4783(2) 0.37889(13) 0.0300(6) Uani 1 1 d . . . . .
H20 H 0.2154 0.5361 0.3780 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2732(2) 0.4462(2) 0.33359(14) 0.0348(7) Uani 1 1 d . . . . .
H21 H 0.2869 0.4819 0.3024 0.042 Uiso 1 1 calc R U . . .
C22 C -0.0835(2) 0.36680(19) 0.51094(15) 0.0298(6) Uani 1 1 d . . . . .
C23 C -0.0355(2) 0.42993(19) 0.54846(14) 0.0289(6) Uani 1 1 d . . . . .
H23 H -0.0565 0.4537 0.5823 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3286(3) 0.3054(2) 0.80604(16) 0.0445(8) Uani 1 1 d . . . . .
H24A H 0.3914 0.3314 0.8164 0.067 Uiso 1 1 calc R U . . .
H24B H 0.3210 0.2692 0.7688 0.067 Uiso 1 1 calc R U . . .
H24C H 0.3220 0.2721 0.8423 0.067 Uiso 1 1 calc R U . . .
C25 C 0.2540(3) 0.3723(2) 0.79171(16) 0.0452(8) Uani 1 1 d . . . . .
H25A H 0.2626 0.4090 0.7571 0.054 Uiso 1 1 calc R U . . .
H25B H 0.1901 0.3469 0.7782 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2164(2) 0.4906(2) 0.84647(14) 0.0314(6) Uani 1 1 d . . . . .
C27 C 0.2386(2) 0.53392(19) 0.91165(14) 0.0276(6) Uani 1 1 d . . . . .
C28 C 0.34652(19) 0.52863(18) 0.94561(13) 0.0259(6) Uani 1 1 d . . . . .
H28 H 0.3630 0.4679 0.9458 0.031 Uiso 1 1 calc R U . . .
C29 C 0.40706(19) 0.57172(18) 0.90827(13) 0.0253(6) Uani 1 1 d . . . . .
C30 C 0.4059(2) 0.65794(19) 0.89832(14) 0.0286(6) Uani 1 1 d . . . . .
H30 H 0.3680 0.6925 0.9172 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4591(2) 0.69405(19) 0.86134(14) 0.0297(6) Uani 1 1 d . . . . .
H31 H 0.4552 0.7525 0.8536 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5179(2) 0.6451(2) 0.83566(14) 0.0313(6) Uani 1 1 d . . . . .
C33 C 0.6417(3) 0.6407(3) 0.7833(2) 0.0517(10) Uani 1 1 d . . . . .
H33A H 0.6888 0.6218 0.8217 0.077 Uiso 1 1 calc R U . . .
H33B H 0.6723 0.6769 0.7584 0.077 Uiso 1 1 calc R U . . .
H33C H 0.6141 0.5921 0.7576 0.077 Uiso 1 1 calc R U . . .
C34 C 0.4778(3) 0.6567(2) 1.21384(16) 0.0412(8) Uani 1 1 d . . . . .
H34A H 0.5315 0.6477 1.2519 0.049 Uiso 1 1 calc R U . . .
H34B H 0.4474 0.7106 1.2187 0.049 Uiso 1 1 calc R U . . .
C35 C 0.3851(2) 0.57132(19) 1.14346(14) 0.0298(6) Uani 1 1 d . . . . .
C36 C 0.4456(2) 0.61153(19) 1.11378(15) 0.0300(6) Uani 1 1 d . . . . .
C37 C 0.4371(2) 0.60328(18) 1.04940(14) 0.0272(6) Uani 1 1 d . . . . .
H37 H 0.4793 0.6306 1.0296 0.033 Uiso 1 1 calc R U . . .
C38 C 0.3631(2) 0.55259(18) 1.01473(13) 0.0256(6) Uani 1 1 d . . . . .
C39 C 0.3041(2) 0.51364(18) 1.04605(13) 0.0265(6) Uani 1 1 d . . . . .
C40 C 0.3124(2) 0.5211(2) 1.11108(14) 0.0307(6) Uani 1 1 d . . . . .
H40 H 0.2708 0.4935 1.1313 0.037 Uiso 1 1 calc R U . . .
C41 C 0.1801(2) 0.49184(18) 0.95407(14) 0.0284(6) Uani 1 1 d . . . . .
C42 C 0.0691(3) 0.3842(2) 0.9563(2) 0.0450(8) Uani 1 1 d . . . . .
H42A H 0.1085 0.3396 0.9818 0.054 Uiso 1 1 calc R U . . .
H42B H 0.0472 0.4219 0.9855 0.054 Uiso 1 1 calc R U . . .
C43 C -0.0109(4) 0.3481(4) 0.9106(3) 0.0893(19) Uani 1 1 d . . . . .
H43A H -0.0504 0.3929 0.8865 0.134 Uiso 1 1 calc R U . . .
H43B H -0.0484 0.3150 0.9330 0.134 Uiso 1 1 calc R U . . .
H43C H 0.0115 0.3120 0.8814 0.134 Uiso 1 1 calc R U . . .
C44 C 0.1357(2) 0.6300(2) 0.93844(15) 0.0311(6) Uani 1 1 d . . . . .
C45 C 0.4653(2) 0.5240(2) 0.88164(14) 0.0299(6) Uani 1 1 d . . . . .
H45 H 0.4671 0.4652 0.8878 0.036 Uiso 1 1 calc R U . . .
C46 C 0.5211(2) 0.5594(2) 0.84615(15) 0.0336(7) Uani 1 1 d . . . . .
H46 H 0.5613 0.5252 0.8291 0.040 Uiso 1 1 calc R U . . .
C47 C -0.0537(3) 0.3066(3) 0.6954(2) 0.0598(11) Uani 1 1 d . . . . .
H47A H 0.0102 0.3306 0.7068 0.090 Uiso 1 1 calc R U . . .
H47B H -0.0847 0.3190 0.7290 0.090 Uiso 1 1 calc R U . . .
H47C H -0.0907 0.3307 0.6551 0.090 Uiso 1 1 calc R U . . .
C48 C 0.0050(2) 0.1889(2) 0.64988(15) 0.0337(7) Uani 1 1 d . . . . .
C49 C 0.0088(2) 0.1028(2) 0.64428(16) 0.0376(7) Uani 1 1 d . . . . .
H49 H -0.0260 0.0681 0.6653 0.045 Uiso 1 1 calc R U . . .
C50 C 0.0634(2) 0.0673(2) 0.60808(14) 0.0313(6) Uani 1 1 d . . . . .
H50 H 0.0671 0.0082 0.6055 0.038 Uiso 1 1 calc R U . . .
C51 C 0.1132(2) 0.11718(19) 0.57523(14) 0.0275(6) Uani 1 1 d . . . . .
C52 C 0.1779(2) 0.07595(18) 0.54081(13) 0.0274(6) Uani 1 1 d . . . . .
H52 H 0.1641 0.0147 0.5412 0.033 Uiso 1 1 calc R U . . .
C53 C 0.2835(2) 0.08572(18) 0.57809(14) 0.0279(6) Uani 1 1 d . . . . .
C54 C 0.3500(2) 0.05146(19) 0.53846(14) 0.0290(6) Uani 1 1 d . . . . .
C55 C 0.4764(2) -0.0462(2) 0.54281(18) 0.0409(8) Uani 1 1 d . . . . .
H55A H 0.5427 -0.0288 0.5620 0.049 Uiso 1 1 calc R U . . .
H55B H 0.4594 -0.0321 0.4970 0.049 Uiso 1 1 calc R U . . .
C56 C 0.4667(4) -0.1378(3) 0.5511(2) 0.0647(13) Uani 1 1 d . . . . .
H56A H 0.4860 -0.1516 0.5966 0.097 Uiso 1 1 calc R U . . .
H56B H 0.5072 -0.1678 0.5292 0.097 Uiso 1 1 calc R U . . .
H56C H 0.4005 -0.1543 0.5330 0.097 Uiso 1 1 calc R U . . .
C57 C 0.0310(3) 0.1640(3) 0.26477(16) 0.0473(9) Uani 1 1 d . . . . .
H57A H 0.0252 0.2113 0.2347 0.057 Uiso 1 1 calc R U . . .
H57B H -0.0168 0.1213 0.2453 0.057 Uiso 1 1 calc R U . . .
C58 C 0.0826(2) 0.1490(2) 0.36977(15) 0.0328(6) Uani 1 1 d . . . . .
C59 C 0.0888(2) 0.14361(19) 0.43381(14) 0.0292(6) Uani 1 1 d . . . . .
H59 H 0.0433 0.1694 0.4516 0.035 Uiso 1 1 calc R U . . .
C60 C 0.1650(2) 0.09858(18) 0.47146(13) 0.0267(6) Uani 1 1 d . . . . .
C61 C 0.0531(2) 0.2400(2) 0.61758(15) 0.0317(6) Uani 1 1 d . . . . .
H61 H 0.0503 0.2991 0.6209 0.038 Uiso 1 1 calc R U . . .
C62 C 0.1057(2) 0.20294(19) 0.57999(14) 0.0284(6) Uani 1 1 d . . . . .
H62 H 0.1374 0.2378 0.5570 0.034 Uiso 1 1 calc R U . . .
C63 C 0.2300(2) 0.06192(19) 0.44313(14) 0.0309(6) Uani 1 1 d . . . . .
C64 C 0.2234(2) 0.0667(2) 0.37813(15) 0.0365(7) Uani 1 1 d . . . . .
H64 H 0.2682 0.0411 0.3596 0.044 Uiso 1 1 calc R U . . .
C65 C 0.1472(2) 0.1110(2) 0.34311(14) 0.0359(7) Uani 1 1 d . . . . .
C66 C 0.3749(2) 0.1934(2) 0.55246(14) 0.0298(6) Uani 1 1 d . . . . .
C67 C 0.2995(2) 0.0415(2) 0.64289(14) 0.0312(6) Uani 1 1 d . . . . .
C68 C 0.2753(3) -0.0849(2) 0.69377(17) 0.0449(8) Uani 1 1 d . . . . .
H68A H 0.2316 -0.1332 0.6834 0.054 Uiso 1 1 calc R U . . .
H68B H 0.2547 -0.0494 0.7248 0.054 Uiso 1 1 calc R U . . .
C69 C 0.3726(3) -0.1158(3) 0.7234(2) 0.0657(12) Uani 1 1 d . . . . .
H69A H 0.3943 -0.1495 0.6924 0.099 Uiso 1 1 calc R U . . .
H69B H 0.3724 -0.1503 0.7605 0.099 Uiso 1 1 calc R U . . .
H69C H 0.4153 -0.0682 0.7368 0.099 Uiso 1 1 calc R U . . .
C70 C 0.6812(3) 0.7443(3) 1.0011(2) 0.0602(11) Uani 1 1 d . . . . .
H70A H 0.7402 0.7684 1.0286 0.072 Uiso 1 1 calc R U . . .
H70B H 0.6967 0.6896 0.9850 0.072 Uiso 1 1 calc R U . . .
C71 C 0.5466(2) 0.79461(19) 1.01458(15) 0.0312(6) Uani 1 1 d . . . . .
C72 C 0.4692(2) 0.81384(19) 1.03628(14) 0.0293(6) Uani 1 1 d . . . . .
H72 H 0.4574 0.7861 1.0719 0.035 Uiso 1 1 calc R U . . .
C73 C 0.4087(2) 0.87614(19) 1.00348(13) 0.0271(6) Uani 1 1 d . . . . .
C74 C 0.3211(2) 0.90831(19) 1.02040(13) 0.0270(6) Uani 1 1 d . . . . .
H74 H 0.3357 0.9665 1.0368 0.032 Uiso 1 1 calc R U . . .
C75 C 0.2905(2) 0.85996(19) 1.07142(14) 0.0276(6) Uani 1 1 d . . . . .
C76 C 0.2774(2) 0.9025(2) 1.12502(15) 0.0328(6) Uani 1 1 d . . . . .
H76 H 0.2895 0.9609 1.1292 0.039 Uiso 1 1 calc R U . . .
C77 C 0.2472(2) 0.8609(2) 1.17156(15) 0.0384(7) Uani 1 1 d . . . . .
H77 H 0.2408 0.8904 1.2080 0.046 Uiso 1 1 calc R U . . .
C78 C 0.2261(2) 0.7761(2) 1.16518(15) 0.0352(7) Uani 1 1 d . . . . .
C79 C 0.1690(3) 0.6549(3) 1.2074(2) 0.0523(10) Uani 1 1 d . . . . .
H79A H 0.1217 0.6448 1.1668 0.078 Uiso 1 1 calc R U . . .
H79B H 0.1429 0.6387 1.2426 0.078 Uiso 1 1 calc R U . . .
H79C H 0.2258 0.6216 1.2090 0.078 Uiso 1 1 calc R U . . .
C80 C 0.0502(4) 1.1275(4) 0.9597(3) 0.0878(18) Uani 1 1 d . . . . .
H80A H 0.0943 1.1650 0.9465 0.132 Uiso 1 1 calc R U . . .
H80B H -0.0002 1.1605 0.9700 0.132 Uiso 1 1 calc R U . . .
H80C H 0.0222 1.0887 0.9250 0.132 Uiso 1 1 calc R U . . .
C81 C 0.1021(3) 1.0794(3) 1.0170(2) 0.0491(9) Uani 1 1 d . . . . .
H81A H 0.1283 1.1186 1.0524 0.059 Uiso 1 1 calc R U . . .
H81B H 0.0574 1.0415 1.0303 0.059 Uiso 1 1 calc R U . . .
C82 C 0.1535(2) 0.9600(2) 0.97059(15) 0.0317(6) Uani 1 1 d . . . . .
C83 C 0.2396(2) 0.91499(19) 0.95796(13) 0.0277(6) Uani 1 1 d . . . . .
C84 C 0.2754(2) 0.96120(19) 0.90486(14) 0.0293(6) Uani 1 1 d . . . . .
C85 C 0.2224(2) 0.82910(19) 0.86900(14) 0.0297(6) Uani 1 1 d . . . . .
C86 C 0.2504(3) 1.0795(2) 0.83540(18) 0.0479(9) Uani 1 1 d . . . . .
H86A H 0.2637 1.0423 0.8025 0.057 Uiso 1 1 calc R U . . .
H86B H 0.3078 1.1129 0.8545 0.057 Uiso 1 1 calc R U . . .
C87 C 0.1683(3) 1.1356(3) 0.8067(3) 0.0764(16) Uani 1 1 d . . . . .
H87A H 0.1115 1.1017 0.7895 0.115 Uiso 1 1 calc R U . . .
H87B H 0.1823 1.1685 0.7724 0.115 Uiso 1 1 calc R U . . .
H87C H 0.1574 1.1733 0.8395 0.115 Uiso 1 1 calc R U . . .
C88 C 0.4295(2) 0.91586(19) 0.95231(14) 0.0293(6) Uani 1 1 d . . . . .
C89 C 0.5070(2) 0.8957(2) 0.92948(15) 0.0328(6) Uani 1 1 d . . . . .
H89 H 0.5190 0.9225 0.8936 0.039 Uiso 1 1 calc R U . . .
C90 C 0.5646(2) 0.8341(2) 0.96272(15) 0.0327(7) Uani 1 1 d . . . . .
C91 C 0.2375(2) 0.7329(2) 1.11279(15) 0.0314(6) Uani 1 1 d . . . . .
H91 H 0.2228 0.6750 1.1079 0.038 Uiso 1 1 calc R U . . .
C92 C 0.2708(2) 0.7751(2) 1.06716(14) 0.0292(6) Uani 1 1 d . . . . .
H92 H 0.2803 0.7447 1.0319 0.035 Uiso 1 1 calc R U . . .
C93 C 0.5015(3) 0.8939(3) 0.2816(2) 0.0607(11) Uani 1 1 d . . . . .
H93A H 0.4754 0.8831 0.2361 0.091 Uiso 1 1 calc R U . . .
H93B H 0.5490 0.8513 0.3000 0.091 Uiso 1 1 calc R U . . .
H93C H 0.5312 0.9493 0.2876 0.091 Uiso 1 1 calc R U . . .
C94 C 0.4248(3) 0.8910(3) 0.31353(19) 0.0499(9) Uani 1 1 d . . . . .
O95 O 0.4087(2) 0.8145(2) 0.32995(15) 0.0677(9) Uani 1 1 d . . . . .
C96 C 0.3342(5) 0.8068(6) 0.3627(3) 0.113(3) Uani 1 1 d . . . . .
H96A H 0.2725 0.8251 0.3347 0.136 Uiso 1 1 calc R U . . .
H96B H 0.3491 0.8412 0.4018 0.136 Uiso 1 1 calc R U . . .
C97 C 0.3314(7) 0.7161(7) 0.3786(4) 0.175(6) Uani 1 1 d . . . . .
H97A H 0.3214 0.6828 0.3396 0.263 Uiso 1 1 calc R U . . .
H97B H 0.2793 0.7060 0.3981 0.263 Uiso 1 1 calc R U . . .
H97C H 0.3915 0.7001 0.4085 0.263 Uiso 1 1 calc R U . . .
C98 C 0.0337(3) 0.8953(3) 0.7287(2) 0.0587(11) Uani 1 1 d . . . . .
H98A H 0.0854 0.8567 0.7480 0.088 Uiso 1 1 calc R U . . .
H98B H 0.0581 0.9405 0.7071 0.088 Uiso 1 1 calc R U . . .
H98C H -0.0161 0.8650 0.6977 0.088 Uiso 1 1 calc R U . . .
C99 C -0.0058(3) 0.9309(3) 0.7788(2) 0.0537(10) Uani 1 1 d . . . . .
H99A H 0.0440 0.9611 0.8107 0.064 Uiso 1 1 calc R U . . .
H99B H -0.0575 0.9706 0.7599 0.064 Uiso 1 1 calc R U . . .
C100 C -0.1047(3) 0.8816(3) 0.8402(2) 0.0558(10) Uani 1 1 d . . . . .
C101 C -0.1318(4) 0.8051(4) 0.8706(3) 0.0759(15) Uani 1 1 d . . . . .
H10D H -0.1801 0.8196 0.8924 0.114 Uiso 1 1 calc R U . . .
H10E H -0.0758 0.7826 0.9015 0.114 Uiso 1 1 calc R U . . .
H10F H -0.1572 0.7630 0.8378 0.114 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 1.419(5) . ?
O1 C2 1.377(4) . ?
O2 C12 1.462(3) . ?
O2 C13 1.355(3) . ?
O3 C13 1.393(3) . ?
O3 C14 1.393(3) . ?
O4 C13 1.444(3) . ?
O4 C16 1.357(3) . ?
O5 C16 1.217(4) . ?
O6 C17 1.209(4) . ?
O7 C17 1.317(4) . ?
O7 C18 1.464(4) . ?
O8 C25 1.454(4) . ?
O8 C26 1.324(4) . ?
O9 C32 1.365(4) . ?
O9 C33 1.426(4) . ?
O10 C34 1.432(4) . ?
O10 C35 1.377(4) . ?
O11 C34 1.436(4) . ?
O11 C36 1.374(4) . ?
O12 C39 1.399(4) . ?
O12 C41 1.397(4) . ?
O13 C41 1.354(4) . ?
O13 C42 1.454(4) . ?
O14 C41 1.441(4) . ?
O14 C44 1.362(4) . ?
O15 C44 1.209(4) . ?
O16 C26 1.207(4) . ?
O17 C54 1.355(4) . ?
O17 C55 1.458(4) . ?
O18 C57 1.434(4) . ?
O18 C58 1.379(4) . ?
O19 C54 1.404(4) . ?
O19 C63 1.392(4) . ?
O20 C54 1.443(4) . ?
O20 C66 1.366(4) . ?
O21 C66 1.207(4) . ?
O22 C67 1.210(4) . ?
O23 C67 1.327(4) . ?
O23 C68 1.457(4) . ?
O24 C70 1.429(5) . ?
O24 C71 1.378(4) . ?
O25 C81 1.465(4) . ?
O25 C82 1.337(4) . ?
O26 C84 1.454(4) . ?
O26 C85 1.357(4) . ?
O27 C85 1.211(4) . ?
O28 C84 1.349(4) . ?
O28 C86 1.465(4) . ?
O29 C84 1.388(4) . ?
O29 C88 1.399(4) . ?
O30 C82 1.192(4) . ?
O31 C94 1.213(5) . ?
O32 C100 1.197(6) . ?
O33 C9 1.375(4) . ?
O33 C10 1.423(4) . ?
N2 H2 0.8800 . ?
N2 C15 1.439(4) . ?
N2 C16 1.347(4) . ?
O36 C1 1.416(5) . ?
O36 C22 1.370(4) . ?
N4 H4 0.8800 . ?
N4 C27 1.440(4) . ?
N4 C44 1.342(4) . ?
O34 C47 1.426(5) . ?
O34 C48 1.370(4) . ?
O37 C57 1.438(5) . ?
O37 C65 1.384(4) . ?
N7 H7A 0.8800 . ?
N7 C53 1.441(4) . ?
N7 C66 1.351(4) . ?
O35 C78 1.371(4) . ?
O35 C79 1.425(5) . ?
N9 H9 0.8800 . ?
N9 C83 1.437(4) . ?
N9 C85 1.348(4) . ?
O38 C70 1.411(5) . ?
O38 C90 1.379(4) . ?
O39 C99 1.441(5) . ?
O39 C100 1.333(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.376(4) . ?
C2 C22 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(4) . ?
C4 C5 1.513(4) . ?
C4 C14 1.390(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.518(4) . ?
C5 C15 1.561(4) . ?
C6 C7 1.394(4) . ?
C6 C20 1.393(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 C21 1.382(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.466(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.577(3) . ?
C14 C23 1.395(4) . ?
C15 C17 1.538(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.495(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.397(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.500(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.536(4) . ?
C27 C28 1.559(4) . ?
C27 C41 1.570(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.519(4) . ?
C28 C38 1.510(4) . ?
C29 C30 1.395(4) . ?
C29 C45 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 C46 1.387(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.386(4) . ?
C35 C40 1.370(5) . ?
C36 C37 1.382(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(4) . ?
C38 C39 1.385(4) . ?
C39 C40 1.395(4) . ?
C40 H40 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.440(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.387(4) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.386(5) . ?
C48 C61 1.387(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.400(4) . ?
C51 C52 1.508(4) . ?
C51 C62 1.382(5) . ?
C52 H52 1.0000 . ?
C52 C53 1.552(4) . ?
C52 C60 1.516(4) . ?
C53 C54 1.563(4) . ?
C53 C67 1.540(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.487(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.377(4) . ?
C58 C65 1.378(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.396(4) . ?
C60 C63 1.395(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.398(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.369(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.483(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.374(4) . ?
C71 C90 1.381(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.397(4) . ?
C73 C74 1.517(4) . ?
C73 C88 1.386(4) . ?
C74 H74 1.0000 . ?
C74 C75 1.517(4) . ?
C74 C83 1.557(4) . ?
C75 C76 1.409(4) . ?
C75 C92 1.386(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.381(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.391(5) . ?
C78 C91 1.382(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C81 1.491(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.539(4) . ?
C83 C84 1.577(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.497(6) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.394(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.371(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.394(4) . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C94 1.471(6) . ?
C94 O95 1.314(6) . ?
O95 C96 1.459(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.495(13) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C99 1.481(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.494(7) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?

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
C2 O1 C1 104.6(3) . . ?
C13 O2 C12 116.0(2) . . ?
C13 O3 C14 113.1(2) . . ?
C16 O4 C13 110.5(2) . . ?
C17 O7 C18 115.9(2) . . ?
C26 O8 C25 117.8(3) . . ?
C32 O9 C33 117.6(3) . . ?
C35 O10 C34 104.8(2) . . ?
C36 O11 C34 104.7(2) . . ?
C41 O12 C39 113.9(2) . . ?
C41 O13 C42 115.7(2) . . ?
C44 O14 C41 110.5(2) . . ?
C54 O17 C55 117.5(2) . . ?
C58 O18 C57 104.5(3) . . ?
C63 O19 C54 113.8(2) . . ?
C66 O20 C54 110.4(2) . . ?
C67 O23 C68 117.3(3) . . ?
C71 O24 C70 104.5(3) . . ?
C82 O25 C81 115.9(3) . . ?
C85 O26 C84 110.8(2) . . ?
C84 O28 C86 116.2(2) . . ?
C84 O29 C88 113.7(2) . . ?
C9 O33 C10 116.9(3) . . ?
C15 N2 H2 123.1 . . ?
C16 N2 H2 123.1 . . ?
C16 N2 C15 113.7(2) . . ?
C22 O36 C1 105.2(3) . . ?
C27 N4 H4 123.0 . . ?
C44 N4 H4 123.0 . . ?
C44 N4 C27 114.0(2) . . ?
C48 O34 C47 117.6(3) . . ?
C65 O37 C57 104.6(3) . . ?
C53 N7 H7A 123.1 . . ?
C66 N7 H7A 123.1 . . ?
C66 N7 C53 113.7(2) . . ?
C78 O35 C79 117.6(3) . . ?
C83 N9 H9 123.0 . . ?
C85 N9 H9 123.0 . . ?
C85 N9 C83 113.9(2) . . ?
C90 O38 C70 105.3(3) . . ?
C100 O39 C99 116.1(3) . . ?
O1 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
O36 C1 O1 110.0(3) . . ?
O36 C1 H1A 109.7 . . ?
O36 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C22 110.1(3) . . ?
C3 C2 O1 127.3(3) . . ?
C3 C2 C22 122.6(3) . . ?
C2 C3 H3 121.5 . . ?
C2 C3 C4 117.0(3) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 C5 126.1(2) . . ?
C14 C4 C3 118.6(3) . . ?
C14 C4 C5 115.1(2) . . ?
C4 C5 H5 106.4 . . ?
C4 C5 C6 116.5(2) . . ?
C4 C5 C15 109.0(2) . . ?
C6 C5 H5 106.4 . . ?
C6 C5 C15 111.5(2) . . ?
C15 C5 H5 106.4 . . ?
C7 C6 C5 122.9(2) . . ?
C7 C6 C20 118.1(3) . . ?
C20 C6 C5 119.0(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
O33 C9 C8 115.2(3) . . ?
O33 C9 C21 124.6(3) . . ?
C21 C9 C8 120.2(3) . . ?
O33 C10 H10A 109.5 . . ?
O33 C10 H10B 109.5 . . ?
O33 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
O2 C12 C11 107.8(3) . . ?
O2 C12 H12A 110.1 . . ?
O2 C12 H12B 110.1 . . ?
C11 C12 H12A 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.5 . . ?
O2 C13 O3 109.4(2) . . ?
O2 C13 O4 110.7(2) . . ?
O2 C13 C15 110.7(2) . . ?
O3 C13 O4 107.3(2) . . ?
O3 C13 C15 114.1(2) . . ?
O4 C13 C15 104.4(2) . . ?
O3 C14 C23 117.7(2) . . ?
C4 C14 O3 117.8(2) . . ?
C4 C14 C23 124.5(3) . . ?
N2 C15 C5 113.4(2) . . ?
N2 C15 C13 100.9(2) . . ?
N2 C15 C17 114.2(2) . . ?
C5 C15 C13 109.8(2) . . ?
C17 C15 C5 110.3(2) . . ?
C17 C15 C13 107.6(2) . . ?
O5 C16 O4 121.7(2) . . ?
O5 C16 N2 128.3(3) . . ?
N2 C16 O4 110.0(2) . . ?
O6 C17 O7 125.9(3) . . ?
O6 C17 C15 121.8(3) . . ?
O7 C17 C15 112.3(2) . . ?
O7 C18 H18A 109.6 . . ?
O7 C18 H18B 109.6 . . ?
O7 C18 C19 110.5(3) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C20 H20 119.4 . . ?
C6 C20 C21 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C9 C21 C20 119.5(3) . . ?
C9 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
O36 C22 C2 109.8(3) . . ?
O36 C22 C23 128.0(3) . . ?
C23 C22 C2 122.2(3) . . ?
C14 C23 H23 122.5 . . ?
C22 C23 C14 115.1(3) . . ?
C22 C23 H23 122.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
O8 C25 C24 106.8(3) . . ?
O8 C25 H25A 110.4 . . ?
O8 C25 H25B 110.4 . . ?
C24 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
O8 C26 C27 110.7(3) . . ?
O16 C26 O8 125.8(3) . . ?
O16 C26 C27 123.5(3) . . ?
N4 C27 C26 111.2(2) . . ?
N4 C27 C28 114.1(2) . . ?
N4 C27 C41 100.9(2) . . ?
C26 C27 C28 110.6(2) . . ?
C26 C27 C41 109.7(2) . . ?
C28 C27 C41 109.9(2) . . ?
C27 C28 H28 105.5 . . ?
C29 C28 C27 112.6(2) . . ?
C29 C28 H28 105.5 . . ?
C38 C28 C27 109.4(2) . . ?
C38 C28 H28 105.5 . . ?
C38 C28 C29 117.2(2) . . ?
C30 C29 C28 123.1(3) . . ?
C45 C29 C28 119.2(3) . . ?
C45 C29 C30 117.6(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
O9 C32 C31 116.2(3) . . ?
O9 C32 C46 124.6(3) . . ?
C46 C32 C31 119.2(3) . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O10 C34 O11 107.8(3) . . ?
O10 C34 H34A 110.1 . . ?
O10 C34 H34B 110.1 . . ?
O11 C34 H34A 110.1 . . ?
O11 C34 H34B 110.1 . . ?
H34A C34 H34B 108.5 . . ?
O10 C35 C36 109.7(3) . . ?
C40 C35 O10 127.8(3) . . ?
C40 C35 C36 122.5(3) . . ?
O11 C36 C35 109.9(3) . . ?
O11 C36 C37 127.8(3) . . ?
C37 C36 C35 122.2(3) . . ?
C36 C37 H37 121.6 . . ?
C36 C37 C38 116.8(3) . . ?
C38 C37 H37 121.6 . . ?
C37 C38 C28 125.5(2) . . ?
C39 C38 C28 115.0(3) . . ?
C39 C38 C37 119.3(3) . . ?
C38 C39 O12 118.0(2) . . ?
C38 C39 C40 124.5(3) . . ?
C40 C39 O12 117.4(2) . . ?
C35 C40 C39 114.8(3) . . ?
C35 C40 H40 122.6 . . ?
C39 C40 H40 122.6 . . ?
O12 C41 O14 107.1(2) . . ?
O12 C41 C27 114.3(2) . . ?
O13 C41 O12 108.9(2) . . ?
O13 C41 O14 111.4(2) . . ?
O13 C41 C27 110.3(2) . . ?
O14 C41 C27 104.7(2) . . ?
O13 C42 H42A 110.2 . . ?
O13 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 O13 107.6(4) . . ?
C43 C42 H42A 110.2 . . ?
C43 C42 H42B 110.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O15 C44 O14 121.9(3) . . ?
O15 C44 N4 128.4(3) . . ?
N4 C44 O14 109.6(3) . . ?
C29 C45 H45 119.0 . . ?
C29 C45 C46 122.0(3) . . ?
C46 C45 H45 119.0 . . ?
C32 C46 C45 119.7(3) . . ?
C32 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
O34 C47 H47A 109.5 . . ?
O34 C47 H47B 109.5 . . ?
O34 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O34 C48 C49 115.9(3) . . ?
O34 C48 C61 123.9(3) . . ?
C49 C48 C61 120.2(3) . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.1(3) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C52 119.2(3) . . ?
C62 C51 C50 117.7(3) . . ?
C62 C51 C52 123.0(3) . . ?
C51 C52 H52 105.6 . . ?
C51 C52 C53 111.5(2) . . ?
C51 C52 C60 117.6(2) . . ?
C53 C52 H52 105.6 . . ?
C60 C52 H52 105.6 . . ?
C60 C52 C53 109.9(2) . . ?
N7 C53 C52 113.2(2) . . ?
N7 C53 C54 100.9(2) . . ?
N7 C53 C67 110.7(2) . . ?
C52 C53 C54 110.9(2) . . ?
C67 C53 C52 108.7(2) . . ?
C67 C53 C54 112.4(2) . . ?
O17 C54 O19 109.4(2) . . ?
O17 C54 O20 111.7(2) . . ?
O17 C54 C53 110.1(2) . . ?
O19 C54 O20 106.9(2) . . ?
O19 C54 C53 113.9(2) . . ?
O20 C54 C53 104.9(2) . . ?
O17 C55 H55A 110.0 . . ?
O17 C55 H55B 110.0 . . ?
O17 C55 C56 108.5(3) . . ?
H55A C55 H55B 108.4 . . ?
C56 C55 H55A 110.0 . . ?
C56 C55 H55B 110.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O18 C57 O37 107.2(3) . . ?
O18 C57 H57A 110.3 . . ?
O18 C57 H57B 110.3 . . ?
O37 C57 H57A 110.3 . . ?
O37 C57 H57B 110.3 . . ?
H57A C57 H57B 108.5 . . ?
C59 C58 O18 127.7(3) . . ?
C59 C58 C65 122.2(3) . . ?
C65 C58 O18 110.1(3) . . ?
C58 C59 H59 121.5 . . ?
C58 C59 C60 117.1(3) . . ?
C60 C59 H59 121.5 . . ?
C59 C60 C52 125.2(3) . . ?
C63 C60 C52 115.0(3) . . ?
C63 C60 C59 119.3(3) . . ?
C48 C61 H61 120.6 . . ?
C48 C61 C62 118.8(3) . . ?
C62 C61 H61 120.6 . . ?
C51 C62 C61 122.1(3) . . ?
C51 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
O19 C63 C60 117.9(3) . . ?
O19 C63 C64 118.2(3) . . ?
C60 C63 C64 123.7(3) . . ?
C63 C64 H64 122.6 . . ?
C65 C64 C63 114.9(3) . . ?
C65 C64 H64 122.6 . . ?
C58 C65 O37 109.3(3) . . ?
C64 C65 O37 127.7(3) . . ?
C64 C65 C58 122.9(3) . . ?
O21 C66 O20 122.4(3) . . ?
O21 C66 N7 128.3(3) . . ?
N7 C66 O20 109.3(3) . . ?
O22 C67 O23 125.4(3) . . ?
O22 C67 C53 123.0(3) . . ?
O23 C67 C53 111.4(3) . . ?
O23 C68 H68A 109.1 . . ?
O23 C68 H68B 109.1 . . ?
O23 C68 C69 112.5(3) . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O24 C70 H70A 109.9 . . ?
O24 C70 H70B 109.9 . . ?
O38 C70 O24 108.9(3) . . ?
O38 C70 H70A 109.9 . . ?
O38 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
O24 C71 C90 110.0(3) . . ?
C72 C71 O24 127.6(3) . . ?
C72 C71 C90 122.3(3) . . ?
C71 C72 H72 121.6 . . ?
C71 C72 C73 116.9(3) . . ?
C73 C72 H72 121.6 . . ?
C72 C73 C74 125.5(3) . . ?
C88 C73 C72 119.6(3) . . ?
C88 C73 C74 114.9(3) . . ?
C73 C74 H74 106.8 . . ?
C73 C74 C75 116.1(2) . . ?
C73 C74 C83 108.2(2) . . ?
C75 C74 H74 106.8 . . ?
C75 C74 C83 111.6(2) . . ?
C83 C74 H74 106.8 . . ?
C76 C75 C74 119.6(3) . . ?
C92 C75 C74 123.2(3) . . ?
C92 C75 C76 117.2(3) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 C75 121.2(3) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.2(3) . . ?
C78 C77 H77 119.9 . . ?
O35 C78 C77 115.7(3) . . ?
O35 C78 C91 124.4(3) . . ?
C91 C78 C77 119.9(3) . . ?
O35 C79 H79A 109.5 . . ?
O35 C79 H79B 109.5 . . ?
O35 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
O25 C81 C80 111.4(3) . . ?
O25 C81 H81A 109.4 . . ?
O25 C81 H81B 109.4 . . ?
C80 C81 H81A 109.4 . . ?
C80 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
O25 C82 C83 111.4(3) . . ?
O30 C82 O25 125.8(3) . . ?
O30 C82 C83 122.7(3) . . ?
N9 C83 C74 113.8(2) . . ?
N9 C83 C82 109.5(2) . . ?
N9 C83 C84 101.3(2) . . ?
C74 C83 C84 110.2(2) . . ?
C82 C83 C74 110.5(2) . . ?
C82 C83 C84 111.1(2) . . ?
O26 C84 C83 104.1(2) . . ?
O28 C84 O26 111.0(2) . . ?
O28 C84 O29 109.9(2) . . ?
O28 C84 C83 110.9(2) . . ?
O29 C84 O26 106.8(2) . . ?
O29 C84 C83 114.0(2) . . ?
O27 C85 O26 122.1(3) . . ?
O27 C85 N9 128.1(3) . . ?
N9 C85 O26 109.8(3) . . ?
O28 C86 H86A 110.4 . . ?
O28 C86 H86B 110.4 . . ?
O28 C86 C87 106.5(3) . . ?
H86A C86 H86B 108.6 . . ?
C87 C86 H86A 110.4 . . ?
C87 C86 H86B 110.4 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C73 C88 O29 118.1(3) . . ?
C73 C88 C89 123.7(3) . . ?
C89 C88 O29 118.2(3) . . ?
C88 C89 H89 122.5 . . ?
C90 C89 C88 115.0(3) . . ?
C90 C89 H89 122.5 . . ?
O38 C90 C71 109.5(3) . . ?
C89 C90 O38 128.0(3) . . ?
C89 C90 C71 122.4(3) . . ?
C78 C91 H91 120.4 . . ?
C78 C91 C92 119.3(3) . . ?
C92 C91 H91 120.4 . . ?
C75 C92 C91 122.2(3) . . ?
C75 C92 H92 118.9 . . ?
C91 C92 H92 118.9 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
O31 C94 C93 122.5(4) . . ?
O31 C94 O95 125.6(4) . . ?
O95 C94 C93 111.9(4) . . ?
C94 O95 C96 115.0(5) . . ?
O95 C96 H96A 110.7 . . ?
O95 C96 H96B 110.7 . . ?
O95 C96 C97 105.4(8) . . ?
H96A C96 H96B 108.8 . . ?
C97 C96 H96A 110.7 . . ?
C97 C96 H96B 110.7 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
O39 C99 C98 107.2(3) . . ?
O39 C99 H99A 110.3 . . ?
O39 C99 H99B 110.3 . . ?
C98 C99 H99A 110.3 . . ?
C98 C99 H99B 110.3 . . ?
H99A C99 H99B 108.5 . . ?
O32 C100 O39 122.8(4) . . ?
O32 C100 C101 127.1(4) . . ?
O39 C100 C101 110.1(4) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 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 C2 C3 C4 -178.8(3) . . . . ?
O1 C2 C22 O36 0.4(4) . . . . ?
O1 C2 C22 C23 179.5(3) . . . . ?
O2 C13 C15 N2 112.9(2) . . . . ?
O2 C13 C15 C5 -127.1(2) . . . . ?
O2 C13 C15 C17 -7.0(3) . . . . ?
O3 C13 C15 N2 -123.2(2) . . . . ?
O3 C13 C15 C5 -3.2(3) . . . . ?
O3 C13 C15 C17 117.0(2) . . . . ?
O3 C14 C23 C22 177.5(2) . . . . ?
O4 C13 C15 N2 -6.3(3) . . . . ?
O4 C13 C15 C5 113.7(2) . . . . ?
O4 C13 C15 C17 -126.2(2) . . . . ?
O8 C26 C27 N4 169.1(2) . . . . ?
O8 C26 C27 C28 41.3(3) . . . . ?
O8 C26 C27 C41 -80.2(3) . . . . ?
O9 C32 C46 C45 -179.2(3) . . . . ?
O10 C35 C36 O11 -0.8(4) . . . . ?
O10 C35 C36 C37 179.2(3) . . . . ?
O10 C35 C40 C39 -179.6(3) . . . . ?
O11 C36 C37 C38 -179.3(3) . . . . ?
O12 C39 C40 C35 175.6(3) . . . . ?
O16 C26 C27 N4 -9.9(4) . . . . ?
O16 C26 C27 C28 -137.7(3) . . . . ?
O16 C26 C27 C41 100.8(3) . . . . ?
O18 C58 C59 C60 -177.2(3) . . . . ?
O18 C58 C65 O37 0.0(4) . . . . ?
O18 C58 C65 C64 177.0(3) . . . . ?
O19 C63 C64 C65 175.4(3) . . . . ?
O24 C71 C72 C73 -176.4(3) . . . . ?
O24 C71 C90 O38 0.6(3) . . . . ?
O24 C71 C90 C89 177.2(3) . . . . ?
O25 C82 C83 N9 173.9(2) . . . . ?
O25 C82 C83 C74 47.7(3) . . . . ?
O25 C82 C83 C84 -75.0(3) . . . . ?
O29 C88 C89 C90 176.1(3) . . . . ?
O30 C82 C83 N9 -4.1(4) . . . . ?
O30 C82 C83 C74 -130.2(3) . . . . ?
O30 C82 C83 C84 107.1(3) . . . . ?
O31 C94 O95 C96 -3.6(6) . . . . ?
O33 C9 C21 C20 -178.8(3) . . . . ?
N2 C15 C17 O6 163.2(2) . . . . ?
N2 C15 C17 O7 -18.1(3) . . . . ?
O36 C22 C23 C14 178.5(3) . . . . ?
N4 C27 C28 C29 -65.0(3) . . . . ?
N4 C27 C28 C38 67.2(3) . . . . ?
N4 C27 C41 O12 -121.5(3) . . . . ?
N4 C27 C41 O13 115.4(3) . . . . ?
N4 C27 C41 O14 -4.6(3) . . . . ?
O34 C48 C49 C50 -177.4(3) . . . . ?
O34 C48 C61 C62 179.0(3) . . . . ?
N7 C53 C54 O17 111.2(3) . . . . ?
N7 C53 C54 O19 -125.6(3) . . . . ?
N7 C53 C54 O20 -9.1(3) . . . . ?
N7 C53 C67 O22 3.0(4) . . . . ?
N7 C53 C67 O23 178.1(2) . . . . ?
O35 C78 C91 C92 179.3(3) . . . . ?
N9 C83 C84 O26 -1.7(3) . . . . ?
N9 C83 C84 O28 117.7(3) . . . . ?
N9 C83 C84 O29 -117.6(3) . . . . ?
C1 O1 C2 C3 174.8(4) . . . . ?
C1 O1 C2 C22 -3.4(4) . . . . ?
C1 O36 C22 C2 2.9(4) . . . . ?
C1 O36 C22 C23 -176.2(4) . . . . ?
C2 O1 C1 O36 5.3(5) . . . . ?
C2 C3 C4 C5 -175.3(3) . . . . ?
C2 C3 C4 C14 -0.2(4) . . . . ?
C2 C22 C23 C14 -0.4(4) . . . . ?
C3 C2 C22 O36 -177.9(3) . . . . ?
C3 C2 C22 C23 1.2(5) . . . . ?
C3 C4 C5 C6 -9.0(4) . . . . ?
C3 C4 C5 C15 -136.3(3) . . . . ?
C3 C4 C14 O3 -177.2(2) . . . . ?
C3 C4 C14 C23 1.0(4) . . . . ?
C4 C5 C6 C7 -50.8(4) . . . . ?
C4 C5 C6 C20 130.0(3) . . . . ?
C4 C5 C15 N2 68.0(3) . . . . ?
C4 C5 C15 C13 -44.0(3) . . . . ?
C4 C5 C15 C17 -162.5(2) . . . . ?
C4 C14 C23 C22 -0.7(4) . . . . ?
C5 C4 C14 O3 -1.6(4) . . . . ?
C5 C4 C14 C23 176.6(3) . . . . ?
C5 C6 C7 C8 -178.2(3) . . . . ?
C5 C6 C20 C21 178.0(3) . . . . ?
C5 C15 C17 O6 34.1(3) . . . . ?
C5 C15 C17 O7 -147.2(2) . . . . ?
C6 C5 C15 N2 -62.0(3) . . . . ?
C6 C5 C15 C13 -174.0(2) . . . . ?
C6 C5 C15 C17 67.5(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C6 C20 C21 C9 0.5(5) . . . . ?
C7 C6 C20 C21 -1.2(5) . . . . ?
C7 C8 C9 O33 178.6(3) . . . . ?
C7 C8 C9 C21 -0.7(5) . . . . ?
C8 C9 C21 C20 0.5(5) . . . . ?
C10 O33 C9 C8 -175.1(3) . . . . ?
C10 O33 C9 C21 4.2(5) . . . . ?
C12 O2 C13 O3 53.4(3) . . . . ?
C12 O2 C13 O4 -64.7(3) . . . . ?
C12 O2 C13 C15 180.0(2) . . . . ?
C13 O2 C12 C11 153.9(4) . . . . ?
C13 O3 C14 C4 -51.8(3) . . . . ?
C13 O3 C14 C23 130.0(3) . . . . ?
C13 O4 C16 O5 175.8(3) . . . . ?
C13 O4 C16 N2 -5.4(3) . . . . ?
C13 C15 C17 O6 -85.7(3) . . . . ?
C13 C15 C17 O7 92.9(3) . . . . ?
C14 O3 C13 O2 176.6(2) . . . . ?
C14 O3 C13 O4 -63.2(3) . . . . ?
C14 O3 C13 C15 52.0(3) . . . . ?
C14 C4 C5 C6 175.8(2) . . . . ?
C14 C4 C5 C15 48.5(3) . . . . ?
C15 N2 C16 O4 0.8(3) . . . . ?
C15 N2 C16 O5 179.5(3) . . . . ?
C15 C5 C6 C7 75.2(4) . . . . ?
C15 C5 C6 C20 -104.0(3) . . . . ?
C16 O4 C13 O2 -111.9(2) . . . . ?
C16 O4 C13 O3 128.8(2) . . . . ?
C16 O4 C13 C15 7.3(3) . . . . ?
C16 N2 C15 C5 -113.8(3) . . . . ?
C16 N2 C15 C13 3.6(3) . . . . ?
C16 N2 C15 C17 118.7(3) . . . . ?
C17 O7 C18 C19 82.6(3) . . . . ?
C18 O7 C17 O6 6.8(4) . . . . ?
C18 O7 C17 C15 -171.8(2) . . . . ?
C20 C6 C7 C8 1.0(5) . . . . ?
C22 O36 C1 O1 -5.1(5) . . . . ?
C22 C2 C3 C4 -0.8(4) . . . . ?
C25 O8 C26 O16 0.8(5) . . . . ?
C25 O8 C26 C27 -178.2(3) . . . . ?
C26 O8 C25 C24 169.7(3) . . . . ?
C26 C27 C28 C29 61.2(3) . . . . ?
C26 C27 C28 C38 -166.5(2) . . . . ?
C26 C27 C41 O12 121.2(3) . . . . ?
C26 C27 C41 O13 -2.0(3) . . . . ?
C26 C27 C41 O14 -121.9(3) . . . . ?
C27 N4 C44 O14 2.0(4) . . . . ?
C27 N4 C44 O15 179.8(3) . . . . ?
C27 C28 C29 C30 66.7(4) . . . . ?
C27 C28 C29 C45 -112.2(3) . . . . ?
C27 C28 C38 C37 -138.1(3) . . . . ?
C27 C28 C38 C39 48.2(3) . . . . ?
C28 C27 C41 O12 -0.7(3) . . . . ?
C28 C27 C41 O13 -123.9(3) . . . . ?
C28 C27 C41 O14 116.2(3) . . . . ?
C28 C29 C30 C31 -176.9(3) . . . . ?
C28 C29 C45 C46 178.9(3) . . . . ?
C28 C38 C39 O12 -1.2(4) . . . . ?
C28 C38 C39 C40 174.3(3) . . . . ?
C29 C28 C38 C37 -8.3(4) . . . . ?
C29 C28 C38 C39 178.0(2) . . . . ?
C29 C30 C31 C32 -2.8(5) . . . . ?
C29 C45 C46 C32 -1.2(5) . . . . ?
C30 C29 C45 C46 0.0(4) . . . . ?
C30 C31 C32 O9 -178.8(3) . . . . ?
C30 C31 C32 C46 1.5(5) . . . . ?
C31 C32 C46 C45 0.4(5) . . . . ?
C33 O9 C32 C31 169.3(3) . . . . ?
C33 O9 C32 C46 -11.1(5) . . . . ?
C34 O10 C35 C36 11.3(3) . . . . ?
C34 O10 C35 C40 -169.0(3) . . . . ?
C34 O11 C36 C35 -10.1(3) . . . . ?
C34 O11 C36 C37 169.9(3) . . . . ?
C35 O10 C34 O11 -17.5(4) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C36 O11 C34 O10 17.0(4) . . . . ?
C36 C35 C40 C39 0.0(4) . . . . ?
C36 C37 C38 C28 -174.0(3) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 O12 -175.4(2) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C38 C28 C29 C30 -61.6(4) . . . . ?
C38 C28 C29 C45 119.5(3) . . . . ?
C38 C39 C40 C35 0.1(4) . . . . ?
C39 O12 C41 O13 173.1(2) . . . . ?
C39 O12 C41 O14 -66.3(3) . . . . ?
C39 O12 C41 C27 49.2(3) . . . . ?
C40 C35 C36 O11 179.5(3) . . . . ?
C40 C35 C36 C37 -0.4(5) . . . . ?
C41 O12 C39 C38 -50.6(3) . . . . ?
C41 O12 C39 C40 133.6(3) . . . . ?
C41 O13 C42 C43 157.3(4) . . . . ?
C41 O14 C44 O15 176.7(3) . . . . ?
C41 O14 C44 N4 -5.3(3) . . . . ?
C41 C27 C28 C29 -177.5(2) . . . . ?
C41 C27 C28 C38 -45.2(3) . . . . ?
C42 O13 C41 O12 51.0(3) . . . . ?
C42 O13 C41 O14 -67.0(3) . . . . ?
C42 O13 C41 C27 177.2(3) . . . . ?
C44 O14 C41 O12 127.9(2) . . . . ?
C44 O14 C41 O13 -113.0(3) . . . . ?
C44 O14 C41 C27 6.2(3) . . . . ?
C44 N4 C27 C26 118.0(3) . . . . ?
C44 N4 C27 C28 -116.0(3) . . . . ?
C44 N4 C27 C41 1.7(3) . . . . ?
C45 C29 C30 C31 1.9(4) . . . . ?
C47 O34 C48 C49 -179.6(4) . . . . ?
C47 O34 C48 C61 0.8(5) . . . . ?
C48 C49 C50 C51 -1.8(5) . . . . ?
C48 C61 C62 C51 -1.6(5) . . . . ?
C49 C48 C61 C62 -0.6(5) . . . . ?
C49 C50 C51 C52 175.1(3) . . . . ?
C49 C50 C51 C62 -0.3(5) . . . . ?
C50 C51 C52 C53 -103.8(3) . . . . ?
C50 C51 C52 C60 128.0(3) . . . . ?
C50 C51 C62 C61 2.0(5) . . . . ?
C51 C52 C53 N7 -61.2(3) . . . . ?
C51 C52 C53 C54 -173.8(2) . . . . ?
C51 C52 C53 C67 62.2(3) . . . . ?
C51 C52 C60 C59 -11.1(4) . . . . ?
C51 C52 C60 C63 176.7(3) . . . . ?
C52 C51 C62 C61 -173.2(3) . . . . ?
C52 C53 C54 O17 -128.6(3) . . . . ?
C52 C53 C54 O19 -5.4(3) . . . . ?
C52 C53 C54 O20 111.1(3) . . . . ?
C52 C53 C67 O22 -121.9(3) . . . . ?
C52 C53 C67 O23 53.2(3) . . . . ?
C52 C60 C63 O19 -3.2(4) . . . . ?
C52 C60 C63 C64 172.0(3) . . . . ?
C53 N7 C66 O20 -4.0(4) . . . . ?
C53 N7 C66 O21 174.4(3) . . . . ?
C53 C52 C60 C59 -140.0(3) . . . . ?
C53 C52 C60 C63 47.8(3) . . . . ?
C54 O17 C55 C56 -125.0(4) . . . . ?
C54 O19 C63 C60 -49.5(4) . . . . ?
C54 O19 C63 C64 135.0(3) . . . . ?
C54 O20 C66 O21 178.8(3) . . . . ?
C54 O20 C66 N7 -2.8(3) . . . . ?
C54 C53 C67 O22 115.0(3) . . . . ?
C54 C53 C67 O23 -70.0(3) . . . . ?
C55 O17 C54 O19 49.5(4) . . . . ?
C55 O17 C54 O20 -68.7(3) . . . . ?
C55 O17 C54 C53 175.3(3) . . . . ?
C57 O18 C58 C59 -169.0(3) . . . . ?
C57 O18 C58 C65 12.6(4) . . . . ?
C57 O37 C65 C58 -12.6(4) . . . . ?
C57 O37 C65 C64 170.6(4) . . . . ?
C58 O18 C57 O37 -20.2(4) . . . . ?
C58 C59 C60 C52 -171.8(3) . . . . ?
C58 C59 C60 C63 0.0(4) . . . . ?
C59 C58 C65 O37 -178.5(3) . . . . ?
C59 C58 C65 C64 -1.5(5) . . . . ?
C59 C60 C63 O19 -175.8(3) . . . . ?
C59 C60 C63 C64 -0.7(5) . . . . ?
C60 C52 C53 N7 71.0(3) . . . . ?
C60 C52 C53 C54 -41.5(3) . . . . ?
C60 C52 C53 C67 -165.6(2) . . . . ?
C60 C63 C64 C65 0.2(5) . . . . ?
C61 C48 C49 C50 2.2(5) . . . . ?
C62 C51 C52 C53 71.3(4) . . . . ?
C62 C51 C52 C60 -56.9(4) . . . . ?
C63 O19 C54 O17 175.8(2) . . . . ?
C63 O19 C54 O20 -63.1(3) . . . . ?
C63 O19 C54 C53 52.2(3) . . . . ?
C63 C64 C65 O37 177.2(3) . . . . ?
C63 C64 C65 C58 0.8(5) . . . . ?
C65 O37 C57 O18 20.2(4) . . . . ?
C65 C58 C59 C60 1.0(5) . . . . ?
C66 O20 C54 O17 -111.6(3) . . . . ?
C66 O20 C54 O19 128.8(2) . . . . ?
C66 O20 C54 C53 7.6(3) . . . . ?
C66 N7 C53 C52 -110.3(3) . . . . ?
C66 N7 C53 C54 8.2(3) . . . . ?
C66 N7 C53 C67 127.3(3) . . . . ?
C67 O23 C68 C69 -78.5(4) . . . . ?
C67 C53 C54 O17 -6.7(3) . . . . ?
C67 C53 C54 O19 116.5(3) . . . . ?
C67 C53 C54 O20 -127.0(3) . . . . ?
C68 O23 C67 O22 -1.9(5) . . . . ?
C68 O23 C67 C53 -176.9(3) . . . . ?
C70 O24 C71 C72 -175.8(4) . . . . ?
C70 O24 C71 C90 7.6(4) . . . . ?
C70 O38 C90 C71 -8.8(4) . . . . ?
C70 O38 C90 C89 174.9(4) . . . . ?
C71 O24 C70 O38 -13.2(4) . . . . ?
C71 C72 C73 C74 -178.4(3) . . . . ?
C71 C72 C73 C88 -1.0(4) . . . . ?
C72 C71 C90 O38 -176.1(3) . . . . ?
C72 C71 C90 C89 0.5(5) . . . . ?
C72 C73 C74 C75 -8.9(4) . . . . ?
C72 C73 C74 C83 -135.2(3) . . . . ?
C72 C73 C88 O29 -175.8(3) . . . . ?
C72 C73 C88 C89 2.1(5) . . . . ?
C73 C74 C75 C76 126.1(3) . . . . ?
C73 C74 C75 C92 -56.5(4) . . . . ?
C73 C74 C83 N9 65.1(3) . . . . ?
C73 C74 C83 C82 -171.2(2) . . . . ?
C73 C74 C83 C84 -48.0(3) . . . . ?
C73 C88 C89 C90 -1.9(5) . . . . ?
C74 C73 C88 O29 1.9(4) . . . . ?
C74 C73 C88 C89 179.8(3) . . . . ?
C74 C75 C76 C77 178.3(3) . . . . ?
C74 C75 C92 C91 -176.2(3) . . . . ?
C74 C83 C84 O26 119.2(2) . . . . ?
C74 C83 C84 O28 -121.4(3) . . . . ?
C74 C83 C84 O29 3.2(3) . . . . ?
C75 C74 C83 N9 -63.8(3) . . . . ?
C75 C74 C83 C82 59.9(3) . . . . ?
C75 C74 C83 C84 -176.9(2) . . . . ?
C75 C76 C77 C78 -2.1(5) . . . . ?
C76 C75 C92 C91 1.3(4) . . . . ?
C76 C77 C78 O35 -177.4(3) . . . . ?
C76 C77 C78 C91 1.5(5) . . . . ?
C77 C78 C91 C92 0.5(5) . . . . ?
C78 C91 C92 C75 -1.9(5) . . . . ?
C79 O35 C78 C77 178.9(3) . . . . ?
C79 O35 C78 C91 0.0(5) . . . . ?
C81 O25 C82 O30 -4.0(5) . . . . ?
C81 O25 C82 C83 178.1(3) . . . . ?
C82 O25 C81 C80 -76.9(5) . . . . ?
C82 C83 C84 O26 -118.0(3) . . . . ?
C82 C83 C84 O28 1.4(3) . . . . ?
C82 C83 C84 O29 126.1(3) . . . . ?
C83 N9 C85 O26 2.3(4) . . . . ?
C83 N9 C85 O27 -179.1(3) . . . . ?
C83 C74 C75 C76 -109.3(3) . . . . ?
C83 C74 C75 C92 68.1(4) . . . . ?
C84 O26 C85 O27 177.9(3) . . . . ?
C84 O26 C85 N9 -3.5(3) . . . . ?
C84 O28 C86 C87 163.4(3) . . . . ?
C84 O29 C88 C73 -53.1(3) . . . . ?
C84 O29 C88 C89 128.9(3) . . . . ?
C85 O26 C84 O28 -116.2(3) . . . . ?
C85 O26 C84 O29 124.0(2) . . . . ?
C85 O26 C84 C83 3.1(3) . . . . ?
C85 N9 C83 C74 -118.6(3) . . . . ?
C85 N9 C83 C82 117.2(3) . . . . ?
C85 N9 C83 C84 -0.3(3) . . . . ?
C86 O28 C84 O26 -65.6(3) . . . . ?
C86 O28 C84 O29 52.3(3) . . . . ?
C86 O28 C84 C83 179.2(3) . . . . ?
C88 O29 C84 O26 -66.8(3) . . . . ?
C88 O29 C84 O28 172.7(2) . . . . ?
C88 O29 C84 C83 47.5(3) . . . . ?
C88 C73 C74 C75 173.6(3) . . . . ?
C88 C73 C74 C83 47.2(3) . . . . ?
C88 C89 C90 O38 176.5(3) . . . . ?
C88 C89 C90 C71 0.6(4) . . . . ?
C90 O38 C70 O24 13.6(4) . . . . ?
C90 C71 C72 C73 -0.3(4) . . . . ?
C92 C75 C76 C77 0.7(5) . . . . ?
C93 C94 O95 C96 179.2(4) . . . . ?
C94 O95 C96 C97 -177.9(5) . . . . ?
C99 O39 C100 O32 3.5(6) . . . . ?
C99 O39 C100 C101 -177.3(4) . . . . ?
C100 O39 C99 C98 -160.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
