# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_u140605mas1
_database_code_depnum_ccdc_archive 'CCDC 2153389'
loop_
_audit_author_name
_audit_author_address
'Hyuma Masu'
;Chiba University
Japan
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (S)-Flavin-Trp(OMe)
_chemical_name_systematic        
"(S)-2-Amino-N-(4-(7',8'-dimethylisoalloxazin-10'-yl)phenylcarbonyl)-3-(1H-indol-3-yl)propanoic acid methyl ester"
_chemical_formula_moiety         '3(C2 H6 O S), 0.5(H2 O), C31 H26 N6 O5'
_chemical_formula_sum            'C37 H45 N6 O8.50 S3'
_chemical_formula_weight         805.97
_chemical_absolute_configuration rmad
_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'
S S 0.3331 0.5567 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.5061(2)
_cell_length_b                   13.0272(2)
_cell_length_c                   14.0938(2)
_cell_angle_alpha                72.4941(7)
_cell_angle_beta                 84.3059(8)
_cell_angle_gamma                81.3692(7)
_cell_volume                     1988.62(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.1665
_cell_measurement_theta_min      3.5865
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_absorpt_special_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45924
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.283
_diffrn_reflns_theta_min         3.293
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEXII Ultra CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.905
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                12256
_reflns_number_total             13619
_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 V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 5205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.067(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         13619
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1114P)²+1.3384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1781
_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, All S(H,H,H,H) groups
2. Restrained distances
 O17A-H17B
 0.98 with sigma of 0.02
 O17B-H17D
 0.98 with sigma of 0.02
 O17A-H17A
 0.98 with sigma of 0.02
 O17B-H17C
 0.98 with sigma of 0.02
 H17B-H17A
 1.55 with sigma of 0.04
 H17C-H17D
 1.55 with sigma of 0.04
3. Rigid bond restraints
 C67, S3, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O14A, S4A, C69A, C70A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O14B, S4B, C69B, C70B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O16A, S6A, C73A, C74A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O16B, S6B, C73B, C74B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C67 \\sim S3 \\sim C68: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O14A \\sim S4A \\sim C69A \\sim C70A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
O14B \\sim S4B \\sim C69B \\sim C70B: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
O16A \\sim S6A \\sim C73A \\sim C74A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O16B \\sim S6B \\sim C73B \\sim C74B: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
5. Same fragment restrains
{S5A, O15A, C71A, C72A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S5B, O15B, C71B, C72B}
6. Others
 Sof(O13B)=1-FVAR(1)
 Sof(O13A)=FVAR(1)
 Sof(S4B)=Sof(O14B)=Sof(C69B)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70B)=
 Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(2)
 Sof(S4A)=Sof(O14A)=Sof(C69A)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70A)=
 Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(2)
 Sof(S5B)=Sof(O15B)=Sof(C71B)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C72B)=
 Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(3)
 Sof(S5A)=Sof(O15A)=Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72A)=
 Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(3)
 Sof(S6B)=Sof(O16B)=Sof(C73B)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74B)=
 Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(4)
 Sof(S6A)=Sof(O16A)=Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74A)=
 Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(4)
 Sof(O17B)=Sof(H17C)=Sof(H17D)=1-FVAR(5)
 Sof(O17A)=Sof(H17A)=Sof(H17B)=FVAR(5)
7.a Ternary CH refined with riding coordinates:
 C1(H1), C32(H32)
7.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C52(H52A,H52B)
7.c Me refined with riding coordinates:
 C71A(H71A,H71B,H71C), C72A(H72A,H72B,H72C), C71B(H71D,H71E,H71F), C72B(H72D,
 H72E,H72F), C73A(H73A,H73B,H73C), C74A(H74A,H74B,H74C), C73B(H73D,H73E,H73F),
 C74B(H74D,H74E,H74F)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C14(H14), C17(H17), C23(H23), C25(H25),
 C26(H26), C27(H27), C28(H28), C35(H35), C36(H36), C38(H38), C39(H39), C45(H45),
  C48(H48), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), N1(H1A), N4(H4A),
 N6(H6), N7(H7A), N10(H10), N12(H12)
7.e Idealised Me refined as rotating group:
 C69A(H69A,H69B,H69C), C70A(H70A,H70B,H70C), C69B(H69D,H69E,H69F), C70B(H70D,
 H70E,H70F), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
O13A O 0.3437(9) 0.8597(7) 0.0343(6) 0.087(3) Uani 0.789(16) 1 d . . P A 1
O13B O 0.235(3) 0.703(2) 0.158(2) 0.075(11) Uani 0.211(16) 1 d . . P A 2
S4A S 0.1862(5) 0.3337(4) 0.5786(3) 0.0798(17) Uani 0.557(8) 1 d . U P B 3
O14A O 0.174(3) 0.203(2) 0.611(3) 0.077(6) Uani 0.557(8) 1 d . U P B 3
C69A C 0.269(3) 0.344(2) 0.663(2) 0.110(8) Uani 0.557(8) 1 d . U P B 3
H69A H 0.218852 0.360840 0.717816 0.165 Uiso 0.557(8) 1 calc R U P B 3
H69B H 0.318665 0.401270 0.632792 0.165 Uiso 0.557(8) 1 calc R U P B 3
H69C H 0.318955 0.274510 0.688358 0.165 Uiso 0.557(8) 1 calc R U P B 3
C70A C 0.030(3) 0.362(3) 0.643(2) 0.158(12) Uani 0.557(8) 1 d . U P B 3
H70A H 0.014801 0.299289 0.699289 0.236 Uiso 0.557(8) 1 calc R U P B 3
H70B H -0.030674 0.375347 0.594299 0.236 Uiso 0.557(8) 1 calc R U P B 3
H70C H 0.026560 0.426234 0.666018 0.236 Uiso 0.557(8) 1 calc R U P B 3
S4B S 0.1734(6) 0.2733(5) 0.6843(4) 0.082(2) Uani 0.443(8) 1 d . U P B 4
O14B O 0.163(3) 0.225(2) 0.608(3) 0.066(6) Uani 0.443(8) 1 d . U P B 4
C69B C 0.323(3) 0.318(3) 0.661(2) 0.086(7) Uani 0.443(8) 1 d . U P B 4
H69D H 0.381309 0.256316 0.690679 0.128 Uiso 0.443(8) 1 calc R U P B 4
H69E H 0.324951 0.376554 0.689967 0.128 Uiso 0.443(8) 1 calc R U P B 4
H69F H 0.341211 0.343256 0.588567 0.128 Uiso 0.443(8) 1 calc R U P B 4
C70B C 0.089(2) 0.4177(16) 0.6235(16) 0.062(4) Uani 0.443(8) 1 d . U P B 4
H70D H 0.114373 0.442381 0.552668 0.093 Uiso 0.443(8) 1 calc R U P B 4
H70E H 0.107623 0.468844 0.656994 0.093 Uiso 0.443(8) 1 calc R U P B 4
H70F H 0.004488 0.413961 0.630549 0.093 Uiso 0.443(8) 1 calc R U P B 4
S5A S 0.9837(5) 0.5534(5) 0.3585(4) 0.0871(19) Uani 0.518(7) 1 d D . P C 5
O15A O 1.019(2) 0.665(2) 0.334(3) 0.147(16) Uani 0.518(7) 1 d D . P C 5
C71A C 1.088(2) 0.464(3) 0.313(2) 0.131(13) Uani 0.518(7) 1 d D . P C 5
H71A H 1.060647 0.392286 0.330874 0.197 Uiso 0.518(7) 1 calc R U P C 5
H71B H 1.098192 0.491819 0.240269 0.197 Uiso 0.518(7) 1 calc R U P C 5
H71C H 1.163516 0.457127 0.342364 0.197 Uiso 0.518(7) 1 calc R U P C 5
C72A C 0.876(3) 0.564(3) 0.277(3) 0.081(9) Uani 0.518(7) 1 d D . P C 5
H72A H 0.848918 0.493472 0.288816 0.122 Uiso 0.518(7) 1 calc R U P C 5
H72B H 0.809575 0.617068 0.287367 0.122 Uiso 0.518(7) 1 calc R U P C 5
H72C H 0.908881 0.588650 0.208042 0.122 Uiso 0.518(7) 1 calc R U P C 5
S5B S 1.0234(4) 0.6437(4) 0.2311(3) 0.0690(16) Uani 0.482(7) 1 d D . P C 6
O15B O 1.011(2) 0.716(2) 0.297(3) 0.093(9) Uani 0.482(7) 1 d D . P C 6
C71B C 1.134(2) 0.530(2) 0.282(2) 0.113(11) Uani 0.482(7) 1 d D . P C 6
H71D H 1.144804 0.480464 0.240929 0.169 Uiso 0.482(7) 1 calc R U P C 6
H71E H 1.209083 0.557098 0.283039 0.169 Uiso 0.482(7) 1 calc R U P C 6
H71F H 1.108644 0.491346 0.350421 0.169 Uiso 0.482(7) 1 calc R U P C 6
C72B C 0.911(3) 0.563(3) 0.270(4) 0.116(19) Uani 0.482(7) 1 d D . P C 6
H72D H 0.914728 0.513883 0.228606 0.174 Uiso 0.482(7) 1 calc R U P C 6
H72E H 0.918951 0.520373 0.339790 0.174 Uiso 0.482(7) 1 calc R U P C 6
H72F H 0.834552 0.609081 0.263345 0.174 Uiso 0.482(7) 1 calc R U P C 6
S6A S 0.8428(3) 0.0821(3) 0.7905(3) 0.0538(12) Uani 0.580(10) 1 d . U P D 7
O16A O 0.8086(14) 0.0508(15) 0.9009(17) 0.070(4) Uani 0.580(10) 1 d . U P D 7
C73A C 0.9538(19) -0.0024(18) 0.8324(16) 0.110(7) Uani 0.580(10) 1 d . U P D 7
H73A H 1.009773 -0.009445 0.776925 0.165 Uiso 0.580(10) 1 calc R U P D 7
H73B H 0.991888 0.023333 0.878593 0.165 Uiso 0.580(10) 1 calc R U P D 7
H73C H 0.928109 -0.073177 0.867529 0.165 Uiso 0.580(10) 1 calc R U P D 7
C74A C 0.9211(16) 0.1972(13) 0.7625(14) 0.078(5) Uani 0.580(10) 1 d . U P D 7
H74A H 0.944429 0.219374 0.691182 0.117 Uiso 0.580(10) 1 calc R U P D 7
H74B H 0.870225 0.257163 0.779737 0.117 Uiso 0.580(10) 1 calc R U P D 7
H74C H 0.991466 0.178212 0.801130 0.117 Uiso 0.580(10) 1 calc R U P D 7
S6B S 0.9075(8) 0.0874(6) 0.8244(6) 0.082(3) Uani 0.420(10) 1 d . U P D 8
O16B O 0.853(3) 0.033(4) 0.912(3) 0.130(13) Uani 0.420(10) 1 d . U P D 8
C73B C 0.941(3) 0.013(2) 0.743(2) 0.112(10) Uani 0.420(10) 1 d . U P D 8
H73D H 0.979899 0.056261 0.682112 0.168 Uiso 0.420(10) 1 calc R U P D 8
H73E H 0.994210 -0.052463 0.773270 0.168 Uiso 0.420(10) 1 calc R U P D 8
H73F H 0.868819 -0.007424 0.726570 0.168 Uiso 0.420(10) 1 calc R U P D 8
C74B C 1.055(3) 0.088(4) 0.841(2) 0.139(12) Uani 0.420(10) 1 d . U P D 8
H74D H 1.093071 0.127138 0.778103 0.208 Uiso 0.420(10) 1 calc R U P D 8
H74E H 1.060708 0.124348 0.891862 0.208 Uiso 0.420(10) 1 calc R U P D 8
H74F H 1.093544 0.013310 0.862955 0.208 Uiso 0.420(10) 1 calc R U P D 8
O17A O 0.1293(17) 0.627(3) 0.4820(19) 0.182(12) Uani 0.60(2) 1 d D . P E 9
O17B O 1.0189(13) 0.3076(17) 0.4411(13) 0.081(7) Uani 0.40(2) 1 d D . P E 10
C1 C 0.7195(5) 0.0874(4) 0.4810(4) 0.0327(11) Uani 1 1 d . . . . .
H1 H 0.691414 0.018563 0.524206 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7229(5) 0.2664(4) 0.5058(4) 0.0305(12) Uani 1 1 d . . . . .
C3 C 0.6969(5) 0.3309(4) 0.5804(4) 0.0289(11) Uani 1 1 d . . . . .
C4 C 0.6422(7) 0.2913(5) 0.6742(5) 0.0457(15) Uani 1 1 d . . . . .
H4 H 0.614012 0.222690 0.692262 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6286(6) 0.3518(5) 0.7417(5) 0.0434(15) Uani 1 1 d . . . . .
H5 H 0.591435 0.324475 0.805909 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6687(4) 0.4501(4) 0.7154(4) 0.0273(11) Uani 1 1 d . . . . .
C7 C 0.7201(7) 0.4927(5) 0.6230(5) 0.0450(15) Uani 1 1 d . . . . .
H7 H 0.746709 0.562022 0.605373 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7328(7) 0.4329(5) 0.5553(5) 0.0458(16) Uani 1 1 d . . . . .
H8 H 0.766933 0.462536 0.490381 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7485(5) 0.5074(4) 0.8430(4) 0.0266(11) Uani 1 1 d . . . . .
C10 C 0.9423(5) 0.4540(5) 0.8805(4) 0.0337(12) Uani 1 1 d . . . . .
C11 C 0.8233(5) 0.5608(5) 0.9819(4) 0.0312(12) Uani 1 1 d . . . . .
C12 C 0.7241(5) 0.5630(4) 0.9198(4) 0.0288(11) Uani 1 1 d . . . . .
C13 C 0.5307(5) 0.6141(4) 0.8844(4) 0.0272(10) Uani 1 1 d . . . . .
C14 C 0.4202(5) 0.6679(5) 0.9051(5) 0.0362(13) Uani 1 1 d . . . . .
H14 H 0.411518 0.703190 0.955817 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3237(5) 0.6702(5) 0.8526(5) 0.0365(13) Uani 1 1 d . . . . .
C16 C 0.3383(5) 0.6188(4) 0.7766(4) 0.0325(12) Uani 1 1 d . . . . .
C17 C 0.4477(5) 0.5670(4) 0.7540(4) 0.0284(11) Uani 1 1 d . . . . .
H17 H 0.456430 0.533872 0.701743 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5441(5) 0.5634(4) 0.8074(4) 0.0268(11) Uani 1 1 d . . . . .
C19 C 0.2059(6) 0.7275(6) 0.8762(6) 0.0502(17) Uani 1 1 d . . . . .
H19A H 0.214275 0.764942 0.925444 0.075 Uiso 1 1 calc R U . . .
H19B H 0.150254 0.674370 0.903258 0.075 Uiso 1 1 calc R U . . .
H19C H 0.176466 0.780518 0.815235 0.075 Uiso 1 1 calc R U . . .
C20 C 0.2366(5) 0.6181(5) 0.7190(5) 0.0405(14) Uani 1 1 d . . . . .
H20A H 0.265124 0.590909 0.662128 0.061 Uiso 1 1 calc R U . . .
H20B H 0.195994 0.692011 0.694978 0.061 Uiso 1 1 calc R U . . .
H20C H 0.181820 0.570886 0.762189 0.061 Uiso 1 1 calc R U . . .
C21 C 0.6520(5) 0.1202(5) 0.3859(4) 0.0353(12) Uani 1 1 d . . . . .
H21A H 0.676906 0.189059 0.341753 0.042 Uiso 1 1 calc R U . . .
H21B H 0.675199 0.064159 0.350937 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5203(5) 0.1350(4) 0.4005(4) 0.0316(11) Uani 1 1 d . . . . .
C23 C 0.4501(5) 0.1498(5) 0.4804(5) 0.0373(13) Uani 1 1 d . . . . .
H23 H 0.477593 0.150303 0.541624 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3264(5) 0.1598(5) 0.3640(5) 0.0380(13) Uani 1 1 d . . . . .
C25 C 0.2302(6) 0.1723(6) 0.3088(6) 0.0494(16) Uani 1 1 d . . . . .
H25 H 0.152571 0.186603 0.335836 0.059 Uiso 1 1 calc R U . . .
C26 C 0.2497(6) 0.1635(6) 0.2130(6) 0.0516(17) Uani 1 1 d . . . . .
H26 H 0.184547 0.173062 0.173292 0.062 Uiso 1 1 calc R U . . .
C27 C 0.3630(6) 0.1410(5) 0.1738(5) 0.0467(15) Uani 1 1 d . . . . .
H27 H 0.374055 0.132650 0.108663 0.056 Uiso 1 1 calc R U . . .
C28 C 0.4614(5) 0.1304(4) 0.2290(5) 0.0359(12) Uani 1 1 d . . . . .
H28 H 0.538799 0.116720 0.201367 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4430(5) 0.1405(4) 0.3254(4) 0.0332(12) Uani 1 1 d . . . . .
C30 C 0.8526(5) 0.0602(5) 0.4598(5) 0.0406(14) Uani 1 1 d . . . . .
C31 C 0.9936(6) -0.0354(6) 0.3760(7) 0.0572(19) Uani 1 1 d . . . . .
H31A H 1.045058 0.021177 0.364357 0.086 Uiso 1 1 calc R U . . .
H31B H 1.001528 -0.063866 0.318376 0.086 Uiso 1 1 calc R U . . .
H31C H 1.016112 -0.094355 0.435723 0.086 Uiso 1 1 calc R U . . .
C32 C 0.4616(5) 0.7725(4) 0.5024(4) 0.0306(11) Uani 1 1 d . . . . .
H32 H 0.475474 0.719054 0.569248 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4498(5) 0.6170(4) 0.4437(4) 0.0312(11) Uani 1 1 d . . . . .
C34 C 0.4690(5) 0.5657(4) 0.3596(4) 0.0279(11) Uani 1 1 d . . . . .
C35 C 0.5274(6) 0.6108(5) 0.2694(5) 0.0396(14) Uani 1 1 d . . . . .
H35 H 0.559515 0.676729 0.258601 0.047 Uiso 1 1 calc R U . . .
C36 C 0.5396(6) 0.5599(5) 0.1939(5) 0.0404(14) Uani 1 1 d . . . . .
H36 H 0.578725 0.591075 0.131521 0.049 Uiso 1 1 calc R U . . .
C37 C 0.4942(4) 0.4647(4) 0.2118(4) 0.0254(10) Uani 1 1 d . . . . .
C38 C 0.4380(6) 0.4171(5) 0.3003(5) 0.0381(13) Uani 1 1 d . . . . .
H38 H 0.407903 0.350176 0.311065 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4257(6) 0.4689(5) 0.3747(5) 0.0383(13) Uani 1 1 d . . . . .
H39 H 0.386750 0.436791 0.436869 0.046 Uiso 1 1 calc R U . . .
C40 C 0.4177(5) 0.4067(4) 0.0823(4) 0.0280(11) Uani 1 1 d . . . . .
C41 C 0.2216(5) 0.4529(5) 0.0504(5) 0.0366(13) Uani 1 1 d . . . . .
C42 C 0.3443(5) 0.3519(5) -0.0533(4) 0.0339(12) Uani 1 1 d . . . . .
C43 C 0.4432(5) 0.3528(4) 0.0055(4) 0.0292(11) Uani 1 1 d . . . . .
C44 C 0.6361(5) 0.3028(4) 0.0423(4) 0.0298(11) Uani 1 1 d . . . . .
C45 C 0.7473(5) 0.2463(5) 0.0245(5) 0.0345(12) Uani 1 1 d . . . . .
H45 H 0.757064 0.211124 -0.026359 0.041 Uiso 1 1 calc R U . . .
C46 C 0.8404(5) 0.2415(5) 0.0788(5) 0.0359(13) Uani 1 1 d . . . . .
C47 C 0.8250(5) 0.2944(4) 0.1550(4) 0.0314(12) Uani 1 1 d . . . . .
C48 C 0.7175(5) 0.3494(4) 0.1735(4) 0.0296(11) Uani 1 1 d . . . . .
H48 H 0.708174 0.384080 0.224663 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6224(4) 0.3545(4) 0.1177(4) 0.0271(11) Uani 1 1 d . . . . .
C50 C 0.9591(6) 0.1795(7) 0.0585(6) 0.0544(18) Uani 1 1 d . . . . .
H50A H 0.953277 0.148381 0.004162 0.082 Uiso 1 1 calc R U . . .
H50B H 0.981191 0.121126 0.118749 0.082 Uiso 1 1 calc R U . . .
H50C H 1.019081 0.229218 0.039543 0.082 Uiso 1 1 calc R U . . .
C51 C 0.9268(5) 0.2885(6) 0.2163(5) 0.0424(14) Uani 1 1 d . . . . .
H51A H 0.987763 0.328656 0.173929 0.064 Uiso 1 1 calc R U . . .
H51B H 0.959432 0.212515 0.244363 0.064 Uiso 1 1 calc R U . . .
H51C H 0.899645 0.320601 0.270426 0.064 Uiso 1 1 calc R U . . .
C52 C 0.5483(5) 0.8576(4) 0.4818(4) 0.0347(11) Uani 1 1 d . . . . .
H52A H 0.544015 0.903047 0.411617 0.042 Uiso 1 1 calc R U . . .
H52B H 0.523594 0.905645 0.524808 0.042 Uiso 1 1 calc R U . . .
C53 C 0.6732(5) 0.8085(4) 0.5002(5) 0.0358(12) Uani 1 1 d . . . . .
C54 C 0.7539(6) 0.7752(5) 0.4339(6) 0.0450(14) Uani 1 1 d . . . . .
H54 H 0.738362 0.779398 0.367805 0.054 Uiso 1 1 calc R U . . .
C55 C 0.8496(5) 0.7444(5) 0.5694(6) 0.0444(15) Uani 1 1 d . . . . .
C56 C 0.9352(7) 0.7165(6) 0.6411(7) 0.060(2) Uani 1 1 d . . . . .
H56 H 1.013019 0.685756 0.627695 0.072 Uiso 1 1 calc R U . . .
C57 C 0.9012(7) 0.7355(6) 0.7307(7) 0.062(2) Uani 1 1 d . . . . .
H57 H 0.956902 0.718674 0.780337 0.074 Uiso 1 1 calc R U . . .
C58 C 0.7854(8) 0.7794(6) 0.7508(6) 0.0568(19) Uani 1 1 d . . . . .
H58 H 0.765116 0.791813 0.813799 0.068 Uiso 1 1 calc R U . . .
C59 C 0.7005(6) 0.8050(5) 0.6823(5) 0.0444(15) Uani 1 1 d . . . . .
H59 H 0.622210 0.833291 0.697442 0.053 Uiso 1 1 calc R U . . .
C60 C 0.7333(5) 0.7879(4) 0.5902(5) 0.0368(13) Uani 1 1 d . . . . .
C61 C 0.3354(5) 0.8273(5) 0.5024(5) 0.0373(13) Uani 1 1 d . . . . .
C62 C 0.1961(6) 0.9323(6) 0.5824(6) 0.0524(17) Uani 1 1 d . . . . .
H62A H 0.180184 0.985498 0.517639 0.079 Uiso 1 1 calc R U . . .
H62B H 0.192525 0.970015 0.633377 0.079 Uiso 1 1 calc R U . . .
H62C H 0.136933 0.881785 0.599843 0.079 Uiso 1 1 calc R U . . .
C63 C 0.6653(9) -0.1613(7) 1.0571(6) 0.065(2) Uani 1 1 d . . . . .
H63A H 0.723915 -0.223808 1.083714 0.098 Uiso 1 1 calc R U . . .
H63B H 0.694587 -0.118248 0.991712 0.098 Uiso 1 1 calc R U . . .
H63C H 0.591557 -0.186721 1.050154 0.098 Uiso 1 1 calc R U . . .
C64 C 0.7861(9) -0.0603(8) 1.1508(7) 0.072(2) Uani 1 1 d . . . . .
H64A H 0.786044 -0.019009 1.198568 0.108 Uiso 1 1 calc R U . . .
H64B H 0.819049 -0.020004 1.085810 0.108 Uiso 1 1 calc R U . . .
H64C H 0.834090 -0.130858 1.174553 0.108 Uiso 1 1 calc R U . . .
C65 C 0.3710(10) -0.0240(10) 0.7898(9) 0.090(3) Uani 1 1 d . . . . .
H65A H 0.329116 0.048526 0.761272 0.134 Uiso 1 1 calc R U . . .
H65B H 0.332216 -0.058696 0.854187 0.134 Uiso 1 1 calc R U . . .
H65C H 0.370151 -0.067940 0.744410 0.134 Uiso 1 1 calc R U . . .
C66 C 0.4937(10) 0.0690(7) 0.8893(6) 0.073(3) Uani 1 1 d . . . . .
H66A H 0.569777 0.077703 0.909607 0.109 Uiso 1 1 calc R U . . .
H66B H 0.445688 0.034110 0.948307 0.109 Uiso 1 1 calc R U . . .
H66C H 0.452831 0.140333 0.855313 0.109 Uiso 1 1 calc R U . . .
C67 C 0.2806(11) 0.8633(10) 0.2147(8) 0.092(3) Uani 1 1 d . U . . .
H67A H 0.261172 0.942257 0.198988 0.138 Uiso 1 1 calc R U . . .
H67B H 0.363300 0.842739 0.230965 0.138 Uiso 1 1 calc R U . . .
H67C H 0.230170 0.828092 0.271827 0.138 Uiso 1 1 calc R U . . .
C68 C 0.136(2) 0.899(2) 0.0877(15) 0.195(10) Uani 1 1 d . U . . .
H68A H 0.078139 0.855743 0.078152 0.293 Uiso 1 1 calc R U . . .
H68B H 0.148176 0.957489 0.026335 0.293 Uiso 1 1 calc R U . . .
H68C H 0.108167 0.929960 0.142340 0.293 Uiso 1 1 calc R U . . .
N1 N 0.6969(4) 0.1639(4) 0.5388(4) 0.0334(10) Uani 1 1 d . . . . .
H1A H 0.664093 0.141986 0.599390 0.040 Uiso 1 1 calc R U . . .
N2 N 0.6555(4) 0.5104(3) 0.7889(3) 0.0267(9) Uani 1 1 d . . . . .
N3 N 0.8507(4) 0.4561(4) 0.8241(4) 0.0318(10) Uani 1 1 d . . . . .
N4 N 0.9255(4) 0.5066(4) 0.9544(4) 0.0344(10) Uani 1 1 d . . . . .
H4A H 0.987702 0.504509 0.986917 0.041 Uiso 1 1 calc R U . . .
N5 N 0.6219(4) 0.6116(4) 0.9405(3) 0.0300(10) Uani 1 1 d . . . . .
N6 N 0.3325(5) 0.1640(5) 0.4589(4) 0.0447(13) Uani 1 1 d . . . . .
H6 H 0.271899 0.174104 0.499858 0.054 Uiso 1 1 calc R U . . .
N7 N 0.4832(4) 0.7153(3) 0.4266(3) 0.0302(9) Uani 1 1 d . . . . .
H7A H 0.518668 0.745863 0.368835 0.036 Uiso 1 1 calc R U . . .
N8 N 0.5118(4) 0.4088(3) 0.1346(3) 0.0261(9) Uani 1 1 d . . . . .
N9 N 0.3145(4) 0.4559(4) 0.1034(4) 0.0332(10) Uani 1 1 d . . . . .
N10 N 0.2396(4) 0.4022(4) -0.0247(4) 0.0352(11) Uani 1 1 d . . . . .
H10 H 0.177685 0.402588 -0.056880 0.042 Uiso 1 1 calc R U . . .
N11 N 0.5455(4) 0.3043(4) -0.0141(3) 0.0310(10) Uani 1 1 d . . . . .
N12 N 0.8582(5) 0.7356(5) 0.4749(5) 0.0521(14) Uani 1 1 d . . . . .
H12 H 0.921454 0.708630 0.445615 0.063 Uiso 1 1 calc R U . . .
O1 O 0.7658(4) 0.3054(4) 0.4233(3) 0.0458(11) Uani 1 1 d . . . . .
O2 O 1.0405(4) 0.4089(4) 0.8659(4) 0.0493(12) Uani 1 1 d . . . . .
O3 O 0.8143(4) 0.6025(4) 1.0479(4) 0.0482(11) Uani 1 1 d . . . . .
O4 O 0.9274(5) 0.0764(5) 0.5037(6) 0.078(2) Uani 1 1 d . . . . .
O5 O 0.8739(4) 0.0095(4) 0.3898(3) 0.0440(10) Uani 1 1 d . . . . .
O6 O 0.4017(4) 0.5700(4) 0.5242(3) 0.0461(11) Uani 1 1 d . . . . .
O7 O 0.1218(4) 0.4938(4) 0.0661(4) 0.0498(12) Uani 1 1 d . . . . .
O8 O 0.3536(4) 0.3091(4) -0.1198(3) 0.0447(11) Uani 1 1 d . . . . .
O9 O 0.2628(5) 0.8296(5) 0.4459(4) 0.0606(14) Uani 1 1 d . . . . .
O10 O 0.3124(4) 0.8726(4) 0.5768(4) 0.0458(11) Uani 1 1 d . . . . .
O11 O 0.6006(5) -0.1519(4) 1.2385(4) 0.0583(13) Uani 1 1 d . . . . .
O12 O 0.5583(6) 0.0575(5) 0.7094(4) 0.0678(16) Uani 1 1 d . . . . .
S1 S 0.64007(16) -0.08041(12) 1.13912(12) 0.0467(4) Uani 1 1 d . . . . .
S2 S 0.51698(16) -0.01314(12) 0.80691(12) 0.0474(4) Uani 1 1 d . . . . .
S3 S 0.2581(4) 0.8231(3) 0.1144(3) 0.1111(11) Uani 1 1 d . U . . .
H17A H 0.10(2) 0.64(2) 0.417(9) 0.167 Uiso 0.60(2) 1 d D U P E 9
H17B H 0.197(15) 0.669(19) 0.467(17) 0.167 Uiso 0.60(2) 1 d D U P E 9
H17C H 1.03(4) 0.381(13) 0.44(2) 0.167 Uiso 0.40(2) 1 d D U P E 10
H17D H 1.01(4) 0.27(3) 0.513(6) 0.167 Uiso 0.40(2) 1 d D U P E 10


_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
O13A S3 1.437(8) . ?
O13B S3 1.55(3) . ?
S4A O14A 1.65(3) . ?
S4A C69A 1.64(3) . ?
S4A C70A 1.97(3) . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
S4B O14B 1.43(4) . ?
S4B C69B 1.86(3) . ?
S4B C70B 1.96(2) . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
S5A O15A 1.50(3) . ?
S5A C71A 1.76(2) . ?
S5A C72A 1.73(3) . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
S5B O15B 1.50(2) . ?
S5B C71B 1.82(2) . ?
S5B C72B 1.74(3) . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
S6A O16A 1.51(2) . ?
S6A C73A 1.590(14) . ?
S6A C74A 1.788(17) . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
S6B O16B 1.37(4) . ?
S6B C73B 1.69(2) . ?
S6B C74B 1.74(3) . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
O17A H17A 0.99(3) . ?
O17A H17B 0.99(3) . ?
O17B H17C 0.99(3) . ?
O17B H17D 0.99(3) . ?
C1 H1 1.0000 . ?
C1 C21 1.531(7) . ?
C1 C30 1.539(8) . ?
C1 N1 1.448(6) . ?
C2 C3 1.515(7) . ?
C2 N1 1.344(7) . ?
C2 O1 1.208(7) . ?
C3 C4 1.390(9) . ?
C3 C8 1.383(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(8) . ?
C6 C7 1.366(9) . ?
C6 N2 1.461(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(8) . ?
C8 H8 0.9500 . ?
C9 C12 1.457(7) . ?
C9 N2 1.364(7) . ?
C9 N3 1.307(7) . ?
C10 N3 1.375(7) . ?
C10 N4 1.393(7) . ?
C10 O2 1.221(7) . ?
C11 C12 1.497(7) . ?
C11 N4 1.363(8) . ?
C11 O3 1.200(7) . ?
C12 N5 1.300(7) . ?
C13 C14 1.405(8) . ?
C13 C18 1.416(7) . ?
C13 N5 1.367(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(8) . ?
C15 C16 1.408(8) . ?
C15 C19 1.503(9) . ?
C16 C17 1.391(8) . ?
C16 C20 1.492(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C18 N2 1.401(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.499(8) . ?
C22 C23 1.364(9) . ?
C22 C29 1.428(8) . ?
C23 H23 0.9500 . ?
C23 N6 1.389(8) . ?
C24 C25 1.377(9) . ?
C24 C29 1.413(9) . ?
C24 N6 1.366(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(9) . ?
C30 O4 1.186(8) . ?
C30 O5 1.329(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 O5 1.432(8) . ?
C32 H32 1.0000 . ?
C32 C52 1.546(7) . ?
C32 C61 1.519(8) . ?
C32 N7 1.460(6) . ?
C33 C34 1.510(7) . ?
C33 N7 1.338(7) . ?
C33 O6 1.235(7) . ?
C34 C35 1.383(8) . ?
C34 C39 1.375(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.361(8) . ?
C37 C38 1.361(8) . ?
C37 N8 1.465(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(8) . ?
C39 H39 0.9500 . ?
C40 C43 1.443(7) . ?
C40 N8 1.377(7) . ?
C40 N9 1.313(7) . ?
C41 N9 1.375(7) . ?
C41 N10 1.391(7) . ?
C41 O7 1.221(7) . ?
C42 C43 1.476(8) . ?
C42 N10 1.367(8) . ?
C42 O8 1.216(7) . ?
C43 N11 1.296(7) . ?
C44 C45 1.416(8) . ?
C44 C49 1.405(7) . ?
C44 N11 1.367(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.360(8) . ?
C46 C47 1.425(8) . ?
C46 C50 1.527(8) . ?
C47 C48 1.375(8) . ?
C47 C51 1.503(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(7) . ?
C49 N8 1.396(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.497(8) . ?
C53 C54 1.368(9) . ?
C53 C60 1.440(8) . ?
C54 H54 0.9500 . ?
C54 N12 1.347(9) . ?
C55 C56 1.411(10) . ?
C55 C60 1.411(9) . ?
C55 N12 1.363(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.368(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.406(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(10) . ?
C61 O9 1.201(7) . ?
C61 O10 1.337(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 O10 1.451(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 S1 1.762(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 S1 1.770(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 S2 1.752(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 S2 1.778(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 S3 1.703(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 S3 1.59(2) . ?
N1 H1A 0.8800 . ?
N4 H4A 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7A 0.8800 . ?
N10 H10 0.8800 . ?
N12 H12 0.8800 . ?
O11 S1 1.501(5) . ?
O12 S2 1.484(5) . ?

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
O14A S4A C70A 90.5(17) . . ?
C69A S4A O14A 103.4(17) . . ?
C69A S4A C70A 99.6(17) . . ?
S4A C69A H69A 109.5 . . ?
S4A C69A H69B 109.5 . . ?
S4A C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
S4A C70A H70A 109.5 . . ?
S4A C70A H70B 109.5 . . ?
S4A C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
O14B S4B C69B 105.1(16) . . ?
O14B S4B C70B 98.5(17) . . ?
C69B S4B C70B 95.3(12) . . ?
S4B C69B H69D 109.5 . . ?
S4B C69B H69E 109.5 . . ?
S4B C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
S4B C70B H70D 109.5 . . ?
S4B C70B H70E 109.5 . . ?
S4B C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
O15A S5A C71A 112.9(17) . . ?
O15A S5A C72A 105.3(17) . . ?
C72A S5A C71A 96.7(14) . . ?
S5A C71A H71A 109.5 . . ?
S5A C71A H71B 109.5 . . ?
S5A C71A H71C 109.5 . . ?
H71A C71A H71B 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
S5A C72A H72A 109.5 . . ?
S5A C72A H72B 109.5 . . ?
S5A C72A H72C 109.5 . . ?
H72A C72A H72B 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
O15B S5B C71B 106.9(15) . . ?
O15B S5B C72B 106.4(19) . . ?
C72B S5B C71B 92.0(17) . . ?
S5B C71B H71D 109.5 . . ?
S5B C71B H71E 109.5 . . ?
S5B C71B H71F 109.5 . . ?
H71D C71B H71E 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
S5B C72B H72D 109.5 . . ?
S5B C72B H72E 109.5 . . ?
S5B C72B H72F 109.5 . . ?
H72D C72B H72E 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
O16A S6A C73A 79.5(11) . . ?
O16A S6A C74A 107.6(10) . . ?
C73A S6A C74A 93.9(12) . . ?
S6A C73A H73A 109.5 . . ?
S6A C73A H73B 109.5 . . ?
S6A C73A H73C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
S6A C74A H74A 109.5 . . ?
S6A C74A H74B 109.5 . . ?
S6A C74A H74C 109.5 . . ?
H74A C74A H74B 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
O16B S6B C73B 113(2) . . ?
O16B S6B C74B 110(2) . . ?
C73B S6B C74B 92.4(17) . . ?
S6B C73B H73D 109.5 . . ?
S6B C73B H73E 109.5 . . ?
S6B C73B H73F 109.5 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
S6B C74B H74D 109.5 . . ?
S6B C74B H74E 109.5 . . ?
S6B C74B H74F 109.5 . . ?
H74D C74B H74E 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
H17A O17A H17B 104(6) . . ?
H17C O17B H17D 100(6) . . ?
C21 C1 H1 106.3 . . ?
C21 C1 C30 111.9(5) . . ?
C30 C1 H1 106.3 . . ?
N1 C1 H1 106.3 . . ?
N1 C1 C21 114.6(4) . . ?
N1 C1 C30 110.9(4) . . ?
N1 C2 C3 115.3(5) . . ?
O1 C2 C3 121.3(5) . . ?
O1 C2 N1 123.4(5) . . ?
C4 C3 C2 123.3(5) . . ?
C8 C3 C2 118.4(5) . . ?
C8 C3 C4 118.3(5) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(6) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 121.6(5) . . ?
C5 C6 N2 118.3(5) . . ?
C7 C6 N2 120.1(5) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.7(5) . . ?
C8 C7 H7 120.6 . . ?
C3 C8 C7 121.4(6) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
N2 C9 C12 115.7(5) . . ?
N3 C9 C12 124.9(5) . . ?
N3 C9 N2 119.5(5) . . ?
N3 C10 N4 120.2(5) . . ?
O2 C10 N3 121.4(5) . . ?
O2 C10 N4 118.4(5) . . ?
N4 C11 C12 112.3(5) . . ?
O3 C11 C12 124.0(5) . . ?
O3 C11 N4 123.7(5) . . ?
C9 C12 C11 117.6(5) . . ?
N5 C12 C9 125.0(5) . . ?
N5 C12 C11 117.4(5) . . ?
C14 C13 C18 119.5(5) . . ?
N5 C13 C14 118.4(5) . . ?
N5 C13 C18 122.1(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 C19 120.3(5) . . ?
C16 C15 C19 120.9(5) . . ?
C15 C16 C20 120.7(5) . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 C20 118.5(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.5(5) . . ?
C17 C18 N2 122.7(5) . . ?
N2 C18 C13 117.9(5) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C21 H21A 108.3 . . ?
C1 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C1 115.8(5) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C23 C22 C21 130.0(5) . . ?
C23 C22 C29 106.2(5) . . ?
C29 C22 C21 123.7(5) . . ?
C22 C23 H23 125.0 . . ?
C22 C23 N6 109.9(5) . . ?
N6 C23 H23 125.0 . . ?
C25 C24 C29 122.4(6) . . ?
N6 C24 C25 130.3(6) . . ?
N6 C24 C29 107.3(5) . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.2(6) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.9(6) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(6) . . ?
C29 C28 H28 120.7 . . ?
C24 C29 C22 107.7(5) . . ?
C28 C29 C22 133.4(5) . . ?
C28 C29 C24 118.8(5) . . ?
O4 C30 C1 124.9(6) . . ?
O4 C30 O5 123.6(6) . . ?
O5 C30 C1 111.4(5) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
C52 C32 H32 108.9 . . ?
C61 C32 H32 108.9 . . ?
C61 C32 C52 110.3(4) . . ?
N7 C32 H32 108.9 . . ?
N7 C32 C52 109.2(4) . . ?
N7 C32 C61 110.6(4) . . ?
N7 C33 C34 117.6(5) . . ?
O6 C33 C34 120.4(5) . . ?
O6 C33 N7 121.9(5) . . ?
C35 C34 C33 123.6(5) . . ?
C39 C34 C33 117.5(5) . . ?
C39 C34 C35 118.9(5) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.6(5) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 N8 118.6(5) . . ?
C38 C37 C36 122.6(5) . . ?
C38 C37 N8 118.7(5) . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.3(5) . . ?
C39 C38 H38 120.9 . . ?
C34 C39 C38 121.2(6) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
N8 C40 C43 116.0(5) . . ?
N9 C40 C43 125.6(5) . . ?
N9 C40 N8 118.4(5) . . ?
N9 C41 N10 120.1(5) . . ?
O7 C41 N9 122.5(5) . . ?
O7 C41 N10 117.4(5) . . ?
N10 C42 C43 113.6(5) . . ?
O8 C42 C43 123.7(5) . . ?
O8 C42 N10 122.6(5) . . ?
C40 C43 C42 117.0(5) . . ?
N11 C43 C40 124.8(5) . . ?
N11 C43 C42 118.2(5) . . ?
C49 C44 C45 119.0(5) . . ?
N11 C44 C45 118.7(5) . . ?
N11 C44 C49 122.3(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.3(5) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 119.0(5) . . ?
C45 C46 C50 120.2(6) . . ?
C47 C46 C50 120.8(5) . . ?
C46 C47 C51 119.5(5) . . ?
C48 C47 C46 120.5(5) . . ?
C48 C47 C51 120.0(5) . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(5) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C44 119.8(5) . . ?
C48 C49 N8 122.2(5) . . ?
N8 C49 C44 118.0(4) . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C32 C52 H52A 108.9 . . ?
C32 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 C32 113.4(4) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C54 C53 C52 126.7(6) . . ?
C54 C53 C60 106.1(5) . . ?
C60 C53 C52 127.2(5) . . ?
C53 C54 H54 124.5 . . ?
N12 C54 C53 111.0(6) . . ?
N12 C54 H54 124.5 . . ?
C60 C55 C56 121.4(7) . . ?
N12 C55 C56 130.0(7) . . ?
N12 C55 C60 108.6(5) . . ?
C55 C56 H56 121.4 . . ?
C57 C56 C55 117.1(7) . . ?
C57 C56 H56 121.4 . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C58 121.3(7) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.2(8) . . ?
C59 C58 H58 118.9 . . ?
C58 C59 H59 121.2 . . ?
C58 C59 C60 117.6(7) . . ?
C60 C59 H59 121.2 . . ?
C55 C60 C53 105.7(6) . . ?
C59 C60 C53 133.9(6) . . ?
C59 C60 C55 120.4(6) . . ?
O9 C61 C32 126.4(6) . . ?
O9 C61 O10 122.7(6) . . ?
O10 C61 C32 110.9(4) . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O10 C62 H62A 109.5 . . ?
O10 C62 H62B 109.5 . . ?
O10 C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
S1 C63 H63A 109.5 . . ?
S1 C63 H63B 109.5 . . ?
S1 C63 H63C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
S1 C64 H64A 109.5 . . ?
S1 C64 H64B 109.5 . . ?
S1 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
S2 C65 H65A 109.5 . . ?
S2 C65 H65B 109.5 . . ?
S2 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
S2 C66 H66A 109.5 . . ?
S2 C66 H66B 109.5 . . ?
S2 C66 H66C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
S3 C67 H67A 109.5 . . ?
S3 C67 H67B 109.5 . . ?
S3 C67 H67C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
S3 C68 H68A 109.5 . . ?
S3 C68 H68B 109.5 . . ?
S3 C68 H68C 109.5 . . ?
C1 N1 H1A 118.0 . . ?
C2 N1 C1 124.0(5) . . ?
C2 N1 H1A 118.0 . . ?
C9 N2 C6 119.8(4) . . ?
C9 N2 C18 121.4(4) . . ?
C18 N2 C6 118.6(4) . . ?
C9 N3 C10 118.0(5) . . ?
C10 N4 H4A 116.5 . . ?
C11 N4 C10 127.1(5) . . ?
C11 N4 H4A 116.5 . . ?
C12 N5 C13 117.9(5) . . ?
C23 N6 H6 125.6 . . ?
C24 N6 C23 108.8(5) . . ?
C24 N6 H6 125.6 . . ?
C32 N7 H7A 119.6 . . ?
C33 N7 C32 120.8(5) . . ?
C33 N7 H7A 119.6 . . ?
C40 N8 C37 119.5(4) . . ?
C40 N8 C49 120.7(4) . . ?
C49 N8 C37 119.7(4) . . ?
C40 N9 C41 117.5(5) . . ?
C41 N10 H10 116.9 . . ?
C42 N10 C41 126.1(5) . . ?
C42 N10 H10 116.9 . . ?
C43 N11 C44 118.0(5) . . ?
C54 N12 C55 108.6(6) . . ?
C54 N12 H12 125.7 . . ?
C55 N12 H12 125.7 . . ?
C30 O5 C31 115.9(5) . . ?
C61 O10 C62 116.5(5) . . ?
C63 S1 C64 100.4(5) . . ?
O11 S1 C63 106.9(4) . . ?
O11 S1 C64 106.1(4) . . ?
C65 S2 C66 100.3(6) . . ?
O12 S2 C65 104.0(5) . . ?
O12 S2 C66 106.0(4) . . ?
O13A S3 C67 110.6(6) . . ?
O13A S3 C68 108.0(11) . . ?
O13B S3 C67 105.3(13) . . ?
O13B S3 C68 109.6(17) . . ?
C68 S3 C67 96.2(9) . . ?

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
C1 C21 C22 C23 17.9(8) . . . . ?
C1 C21 C22 C29 -165.0(5) . . . . ?
C1 C30 O5 C31 -170.0(5) . . . . ?
C2 C3 C4 C5 175.3(6) . . . . ?
C2 C3 C8 C7 -174.9(6) . . . . ?
C3 C2 N1 C1 -177.3(5) . . . . ?
C3 C4 C5 C6 0.2(11) . . . . ?
C4 C3 C8 C7 3.0(10) . . . . ?
C4 C5 C6 C7 1.5(10) . . . . ?
C4 C5 C6 N2 -178.6(6) . . . . ?
C5 C6 C7 C8 -0.9(10) . . . . ?
C5 C6 N2 C9 99.0(6) . . . . ?
C5 C6 N2 C18 -76.2(7) . . . . ?
C6 C7 C8 C3 -1.4(11) . . . . ?
C7 C6 N2 C9 -81.0(7) . . . . ?
C7 C6 N2 C18 103.7(6) . . . . ?
C8 C3 C4 C5 -2.4(10) . . . . ?
C9 C12 N5 C13 -2.1(8) . . . . ?
C11 C12 N5 C13 -180.0(5) . . . . ?
C12 C9 N2 C6 -175.4(4) . . . . ?
C12 C9 N2 C18 -0.3(7) . . . . ?
C12 C9 N3 C10 0.0(8) . . . . ?
C12 C11 N4 C10 -2.1(8) . . . . ?
C13 C14 C15 C16 -0.9(9) . . . . ?
C13 C14 C15 C19 179.6(6) . . . . ?
C13 C18 N2 C6 175.1(4) . . . . ?
C13 C18 N2 C9 -0.1(7) . . . . ?
C14 C13 C18 C17 -0.4(8) . . . . ?
C14 C13 C18 N2 -179.9(5) . . . . ?
C14 C13 N5 C12 -179.0(5) . . . . ?
C14 C15 C16 C17 -0.3(9) . . . . ?
C14 C15 C16 C20 179.2(6) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C16 C17 C18 C13 -0.8(8) . . . . ?
C16 C17 C18 N2 178.7(5) . . . . ?
C17 C18 N2 C6 -4.4(7) . . . . ?
C17 C18 N2 C9 -179.5(5) . . . . ?
C18 C13 C14 C15 1.3(9) . . . . ?
C18 C13 N5 C12 1.7(8) . . . . ?
C19 C15 C16 C17 179.2(6) . . . . ?
C19 C15 C16 C20 -1.2(9) . . . . ?
C20 C16 C17 C18 -178.4(5) . . . . ?
C21 C1 C30 O4 146.9(7) . . . . ?
C21 C1 C30 O5 -37.1(7) . . . . ?
C21 C1 N1 C2 -63.0(7) . . . . ?
C21 C22 C23 N6 177.7(5) . . . . ?
C21 C22 C29 C24 -177.3(5) . . . . ?
C21 C22 C29 C28 3.1(9) . . . . ?
C22 C23 N6 C24 -0.8(7) . . . . ?
C23 C22 C29 C24 0.5(6) . . . . ?
C23 C22 C29 C28 -179.2(6) . . . . ?
C24 C25 C26 C27 1.0(10) . . . . ?
C25 C24 C29 C22 178.2(5) . . . . ?
C25 C24 C29 C28 -2.0(9) . . . . ?
C25 C24 N6 C23 -178.1(7) . . . . ?
C25 C26 C27 C28 -2.4(10) . . . . ?
C26 C27 C28 C29 1.5(9) . . . . ?
C27 C28 C29 C22 -179.7(6) . . . . ?
C27 C28 C29 C24 0.6(8) . . . . ?
C29 C22 C23 N6 0.2(6) . . . . ?
C29 C24 C25 C26 1.2(10) . . . . ?
C29 C24 N6 C23 1.0(7) . . . . ?
C30 C1 C21 C22 172.8(4) . . . . ?
C30 C1 N1 C2 64.9(7) . . . . ?
C32 C52 C53 C54 86.7(7) . . . . ?
C32 C52 C53 C60 -94.1(6) . . . . ?
C32 C61 O10 C62 177.1(5) . . . . ?
C33 C34 C35 C36 -178.6(6) . . . . ?
C33 C34 C39 C38 179.0(5) . . . . ?
C34 C33 N7 C32 176.6(4) . . . . ?
C34 C35 C36 C37 -0.9(10) . . . . ?
C35 C34 C39 C38 -1.2(9) . . . . ?
C35 C36 C37 C38 -0.3(9) . . . . ?
C35 C36 C37 N8 -177.1(5) . . . . ?
C36 C37 C38 C39 0.7(9) . . . . ?
C36 C37 N8 C40 -108.7(6) . . . . ?
C36 C37 N8 C49 73.9(6) . . . . ?
C37 C38 C39 C34 0.0(9) . . . . ?
C38 C37 N8 C40 74.3(6) . . . . ?
C38 C37 N8 C49 -103.0(6) . . . . ?
C39 C34 C35 C36 1.6(9) . . . . ?
C40 C43 N11 C44 0.6(8) . . . . ?
C42 C43 N11 C44 -178.2(5) . . . . ?
C43 C40 N8 C37 178.1(4) . . . . ?
C43 C40 N8 C49 -4.5(7) . . . . ?
C43 C40 N9 C41 2.4(8) . . . . ?
C43 C42 N10 C41 1.1(9) . . . . ?
C44 C45 C46 C47 0.1(9) . . . . ?
C44 C45 C46 C50 179.6(6) . . . . ?
C44 C49 N8 C37 -179.3(5) . . . . ?
C44 C49 N8 C40 3.3(7) . . . . ?
C45 C44 C49 C48 -0.1(8) . . . . ?
C45 C44 C49 N8 -179.4(5) . . . . ?
C45 C44 N11 C43 177.5(5) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C45 C46 C47 C51 179.3(6) . . . . ?
C46 C47 C48 C49 -0.3(8) . . . . ?
C47 C48 C49 C44 0.2(8) . . . . ?
C47 C48 C49 N8 179.5(5) . . . . ?
C48 C49 N8 C37 1.4(7) . . . . ?
C48 C49 N8 C40 -176.0(5) . . . . ?
C49 C44 C45 C46 -0.1(9) . . . . ?
C49 C44 N11 C43 -2.0(8) . . . . ?
C50 C46 C47 C48 -179.5(6) . . . . ?
C50 C46 C47 C51 -0.3(9) . . . . ?
C51 C47 C48 C49 -179.5(5) . . . . ?
C52 C32 C61 O9 117.4(7) . . . . ?
C52 C32 C61 O10 -64.0(6) . . . . ?
C52 C32 N7 C33 157.8(5) . . . . ?
C52 C53 C54 N12 179.5(5) . . . . ?
C52 C53 C60 C55 -178.2(5) . . . . ?
C52 C53 C60 C59 -0.4(10) . . . . ?
C53 C54 N12 C55 -1.5(7) . . . . ?
C54 C53 C60 C55 1.1(6) . . . . ?
C54 C53 C60 C59 178.9(6) . . . . ?
C55 C56 C57 C58 1.0(11) . . . . ?
C56 C55 C60 C53 178.6(6) . . . . ?
C56 C55 C60 C59 0.4(9) . . . . ?
C56 C55 N12 C54 -178.5(7) . . . . ?
C56 C57 C58 C59 0.3(11) . . . . ?
C57 C58 C59 C60 -1.2(10) . . . . ?
C58 C59 C60 C53 -176.7(6) . . . . ?
C58 C59 C60 C55 0.8(8) . . . . ?
C60 C53 C54 N12 0.2(7) . . . . ?
C60 C55 C56 C57 -1.3(10) . . . . ?
C60 C55 N12 C54 2.2(7) . . . . ?
C61 C32 C52 C53 168.7(5) . . . . ?
C61 C32 N7 C33 -80.6(6) . . . . ?
N1 C1 C21 C22 -59.8(6) . . . . ?
N1 C1 C30 O4 17.5(9) . . . . ?
N1 C1 C30 O5 -166.5(5) . . . . ?
N1 C2 C3 C4 -4.5(8) . . . . ?
N1 C2 C3 C8 173.2(6) . . . . ?
N2 C6 C7 C8 179.2(6) . . . . ?
N2 C9 C12 C11 179.3(5) . . . . ?
N2 C9 C12 N5 1.5(8) . . . . ?
N2 C9 N3 C10 -179.5(5) . . . . ?
N3 C9 C12 C11 -0.2(8) . . . . ?
N3 C9 C12 N5 -178.1(5) . . . . ?
N3 C9 N2 C6 4.2(7) . . . . ?
N3 C9 N2 C18 179.3(5) . . . . ?
N3 C10 N4 C11 2.0(9) . . . . ?
N4 C10 N3 C9 -0.8(8) . . . . ?
N4 C11 C12 C9 1.1(7) . . . . ?
N4 C11 C12 N5 179.2(5) . . . . ?
N5 C13 C14 C15 -178.0(5) . . . . ?
N5 C13 C18 C17 178.9(5) . . . . ?
N5 C13 C18 N2 -0.6(7) . . . . ?
N6 C24 C25 C26 -179.8(7) . . . . ?
N6 C24 C29 C22 -0.9(6) . . . . ?
N6 C24 C29 C28 178.8(5) . . . . ?
N7 C32 C52 C53 -69.6(6) . . . . ?
N7 C32 C61 O9 -3.5(9) . . . . ?
N7 C32 C61 O10 175.1(5) . . . . ?
N7 C33 C34 C35 5.4(8) . . . . ?
N7 C33 C34 C39 -174.7(5) . . . . ?
N8 C37 C38 C39 177.6(5) . . . . ?
N8 C40 C43 C42 -178.5(5) . . . . ?
N8 C40 C43 N11 2.6(8) . . . . ?
N8 C40 N9 C41 -180.0(5) . . . . ?
N9 C40 C43 C42 -0.9(8) . . . . ?
N9 C40 C43 N11 -179.7(5) . . . . ?
N9 C40 N8 C37 0.3(7) . . . . ?
N9 C40 N8 C49 177.7(5) . . . . ?
N9 C41 N10 C42 0.4(9) . . . . ?
N10 C41 N9 C40 -2.1(8) . . . . ?
N10 C42 C43 C40 -0.9(7) . . . . ?
N10 C42 C43 N11 178.0(5) . . . . ?
N11 C44 C45 C46 -179.5(5) . . . . ?
N11 C44 C49 C48 179.4(5) . . . . ?
N11 C44 C49 N8 0.0(7) . . . . ?
N12 C55 C56 C57 179.4(7) . . . . ?
N12 C55 C60 C53 -2.0(6) . . . . ?
N12 C55 C60 C59 179.8(5) . . . . ?
O1 C2 C3 C4 176.6(6) . . . . ?
O1 C2 C3 C8 -5.7(8) . . . . ?
O1 C2 N1 C1 1.6(8) . . . . ?
O2 C10 N3 C9 -179.0(6) . . . . ?
O2 C10 N4 C11 -179.8(6) . . . . ?
O3 C11 C12 C9 -179.3(6) . . . . ?
O3 C11 C12 N5 -1.2(9) . . . . ?
O3 C11 N4 C10 178.3(6) . . . . ?
O4 C30 O5 C31 6.0(10) . . . . ?
O6 C33 C34 C35 -176.6(6) . . . . ?
O6 C33 C34 C39 3.3(8) . . . . ?
O6 C33 N7 C32 -1.3(8) . . . . ?
O7 C41 N9 C40 178.2(6) . . . . ?
O7 C41 N10 C42 -179.9(6) . . . . ?
O8 C42 C43 C40 -179.7(6) . . . . ?
O8 C42 C43 N11 -0.8(9) . . . . ?
O8 C42 N10 C41 180.0(6) . . . . ?
O9 C61 O10 C62 -4.2(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
