# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_1897_sx
_database_code_depnum_ccdc_archive 'CCDC 1960794'
loop_
_audit_author_name
_audit_author_address
'Hui-Jun Zhang'
;Xiamen university
China
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_audit_creation_date             2019-10-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C15.75 N O2 S0.5), C17.75 N O2 S0.5, C12.5 N O2 S0.5, 7(C0.5)'
_chemical_formula_sum            'C65.25 N4 O8 S2'
_chemical_formula_weight         1031.81
_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'
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   22.2613(10)
_cell_length_b                   26.9160(12)
_cell_length_c                   28.2117(10)
_cell_angle_alpha                83.387(3)
_cell_angle_beta                 73.393(3)
_cell_angle_gamma                69.330(4)
_cell_volume                     15154.3(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20267
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.2570
_cell_measurement_theta_min      3.4280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20518
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4124
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            124388
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        62.762
_diffrn_reflns_theta_max         62.762
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21227
_reflns_number_total             45624
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS n/a (Sheldrick, 2008)'
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2532
_refine_ls_number_reflns         45624
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.2897
_refine_ls_R_factor_gt           0.2079
_refine_ls_restrained_S_all      3.367
_refine_ls_shift/su_max          9.606
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+95.6231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4560
_refine_ls_wR_factor_ref         0.4898
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C06T-C05X
 1.426 with sigma of 0.001
 C02K-C02Y = C06D-C06T
 2.427 with sigma of 0.001
 C34-N7
 1.645 with sigma of 0.001
 N4-C30
 1.25 with sigma of 0.02
 C53-C41
 1.571 with sigma of 0.001
 C32-C38
 1.586 with sigma of 0.001
2. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C56) = Uanis(C57) = Uanis(C089) = Uanis(C078) = Uanis(C06P) = Uanis(C04W)
Uanis(C051) = Uanis(C05I) = Uanis(C06S) = Uanis(C072) = Uanis(C07T) =
Uanis(C08G)
Uanis(C05P) = Uanis(C068) = Uanis(C07U) = Uanis(C06M) = Uanis(C40) = Uanis(C07Y)
Uanis(C088) = Uanis(C086) = Uanis(C42) = Uanis(C54) = Uanis(C46)
Uanis(C35) = Uanis(C06B) = Uanis(C06Y) = Uanis(C05C) = Uanis(C059)
Uanis(C89) = Uanis(C55) = Uanis(C05E)
Uanis(C88) = Uanis(C50) = Uanis(C08Q) = Uanis(C07M) = Uanis(C063) = Uanis(C08E)
Uanis(C07B) = Uanis(C08I) = Uanis(C07V) = Uanis(C08D)
Uanis(C06G) = Uanis(C05V) = Uanis(C05H) = Uanis(C04M)
Uanis(C63) = Uanis(C08X) = Uanis(C06V) = Uanis(C05R) = Uanis(C057) = Uanis(C04O)
Uanis(C05E) = Uanis(C55) = Uanis(C89) = Uanis(C98)
Uanis(C49) = Uanis(C48) = Uanis(C07Q) = Uanis(C05T) = Uanis(C05M) = Uanis(C07G)
Uanis(C080) = Uanis(C43) = Uanis(C081) = Uanis(C4AA) = Uanis(C64)
3. Others
 Fixed Uiso: C08P(0.2)
;
_atom_sites_solution_hydrogens   .
_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
S001 S 0.89775(15) 0.04595(12) 0.59776(10) 0.0789(8) Uani 1 1 d . . . . .
S002 S 1.01258(16) 0.13389(12) 0.50760(10) 0.0827(9) Uani 1 1 d . . . . .
S003 S 0.62304(16) 0.51654(13) 0.43802(11) 0.0894(9) Uani 1 1 d . . . . .
S004 S 0.53458(18) 0.41272(13) 0.92465(10) 0.0929(10) Uani 1 1 d . . . . .
S005 S 0.59323(17) 0.37060(14) 0.43928(11) 0.0932(10) Uani 1 1 d . . . . .
S006 S 0.68339(18) 0.47025(14) 0.93706(11) 0.0991(11) Uani 1 1 d . . . . .
S1 S 0.94009(18) -0.08183(16) 0.98963(12) 0.1042(12) Uani 1 1 d . . . . .
S2 S 1.14445(18) -0.10933(16) 0.92546(12) 0.1019(11) Uani 1 1 d . . . . .
O009 O 0.8907(4) 0.0730(3) 0.6850(3) 0.090(2) Uani 1 1 d . . . . .
O00A O 0.9848(4) -0.1111(4) 0.5789(3) 0.094(3) Uani 1 1 d . . . . .
O00B O 0.8282(4) -0.0192(3) 0.6039(3) 0.095(3) Uani 1 1 d . . . . .
O00C O 0.6551(5) 0.4810(4) 1.0286(3) 0.108(3) Uani 1 1 d . . . . .
O00D O 1.0321(4) -0.0424(4) 0.6974(3) 0.112(3) Uani 1 1 d . . . . .
O00E O 0.7328(5) 0.4915(4) 0.5707(3) 0.107(3) Uani 1 1 d . . . . .
O00F O 0.9880(4) 0.1008(4) 0.7965(3) 0.105(3) Uani 1 1 d . . . . .
O00G O 0.4276(5) 0.3779(4) 0.5688(4) 0.119(3) Uani 1 1 d . . . . .
N00H N 0.9380(5) 0.0871(4) 0.7419(3) 0.085(3) Uani 1 1 d . . . . .
O00I O 0.4266(4) 0.3855(4) 0.9699(3) 0.103(3) Uani 1 1 d . . . . .
O00J O 0.4713(5) 0.3980(4) 0.4381(4) 0.120(3) Uani 1 1 d . . . . .
C00K C 0.9602(8) 0.2719(4) 0.8053(7) 0.118(7) Uani 1 1 d . . . . .
N00L N 1.0085(5) -0.0794(4) 0.6387(3) 0.089(3) Uani 1 1 d . . . . .
N00M N 0.6274(5) 0.5474(4) 0.5718(4) 0.093(3) Uani 1 1 d . . . . .
O3 O 1.0689(5) 0.1535(4) 0.8474(4) 0.113(3) Uani 1 1 d . . . . .
O00O O 0.4521(5) 0.5243(4) 0.8083(3) 0.121(3) Uani 1 1 d . . . . .
O00P O 0.5676(5) 0.3972(4) 0.8311(3) 0.113(3) Uani 1 1 d . . . . .
O00Q O 0.9507(5) 0.3746(4) 0.4483(4) 0.131(4) Uani 1 1 d . . . . .
O1 O 0.8186(5) -0.0130(5) 1.0046(4) 0.124(3) Uani 1 1 d . . . . .
O00S O 0.7442(5) 0.4866(4) 0.4468(3) 0.119(3) Uani 1 1 d . . . . .
N00T N 0.7439(6) 0.2087(5) 0.4463(4) 0.117(4) Uani 1 1 d . . . . .
N00U N 0.3980(6) 0.5217(4) 0.8887(4) 0.105(4) Uani 1 1 d . . . . .
O00V O 0.7923(6) -0.0933(5) 0.4804(4) 0.135(4) Uani 1 1 d . . . . .
O00W O 0.8524(5) 0.1571(4) 0.4448(4) 0.137(4) Uani 1 1 d . . . . .
N1 N 0.7779(7) 0.0764(6) 0.9877(4) 0.123(5) Uani 1 1 d . . . . .
C00Y C 0.6814(6) 0.3580(5) 0.5632(4) 0.083(4) Uani 1 1 d . . . . .
O00Z O 1.0764(5) 0.2030(4) 0.5022(3) 0.113(3) Uani 1 1 d . . . . .
N010 N 0.8451(6) 0.4315(5) 0.4492(4) 0.101(3) Uani 1 1 d . . . . .
C011 C 1.0123(6) 0.1412(4) 0.5682(4) 0.076(3) Uani 1 1 d . . . . .
O012 O 0.6386(5) 0.2725(4) 0.5609(4) 0.127(3) Uani 1 1 d . . . . .
C013 C 0.9421(5) 0.0627(4) 0.5005(4) 0.072(3) Uani 1 1 d . . . . .
C014 C 0.5435(6) 0.5110(5) 0.5647(4) 0.082(3) Uani 1 1 d . . . . .
C015 C 0.9041(6) 0.0356(5) 0.5362(4) 0.077(3) Uani 1 1 d . . . . .
C3 C 1.0212(7) -0.0266(5) 0.9382(4) 0.080(3) Uani 1 1 d . . . . .
C017 C 0.7012(6) 0.4009(5) 0.5640(4) 0.081(3) Uani 1 1 d . . . . .
C018 C 0.6555(6) 0.4530(5) 0.5645(4) 0.083(3) Uani 1 1 d . . . . .
C019 C 0.9481(5) 0.0861(4) 0.5771(4) 0.072(3) Uani 1 1 d . . . . .
N01A N 1.1078(7) 0.2317(5) 0.5620(4) 0.127(4) Uani 1 1 d . . . . .
C30 C 1.2586(10) -0.2204(7) 0.9278(7) 0.129(6) Uani 1 1 d D . . . .
C01C C 0.9311(7) 0.0896(5) 0.6931(4) 0.084(4) Uani 1 1 d . . . . .
N2 N 1.1097(6) 0.0660(5) 0.8658(4) 0.107(4) Uani 1 1 d . . . . .
C01E C 0.4757(6) 0.5173(5) 0.5631(3) 0.077(3) Uani 1 1 d . . . . .
C12 C 1.0313(7) 0.0204(5) 0.9165(4) 0.082(4) Uani 1 1 d . . . . .
C01G C 0.9736(6) 0.1127(4) 0.6543(4) 0.075(3) Uani 1 1 d . . . . .
C11 C 0.9803(7) 0.0676(5) 0.9179(4) 0.078(3) Uani 1 1 d . . . . .
C01I C 0.5699(6) 0.4151(5) 0.5644(4) 0.078(3) Uani 1 1 d . . . . .
O2 O 0.7471(6) 0.1649(5) 0.9725(4) 0.146(4) Uani 1 1 d . . . . .
C01K C 0.6929(5) 0.4019(5) 0.4421(4) 0.074(3) Uani 1 1 d . . . . .
O4 O 1.1497(6) -0.0191(4) 0.8907(4) 0.142(4) Uani 1 1 d . . . . .
C01M C 0.5885(5) 0.4600(5) 0.5646(3) 0.077(3) Uani 1 1 d . . . . .
N01N N 0.8067(7) -0.0534(5) 0.5451(5) 0.127(4) Uani 1 1 d . . . . .
C01O C 0.9491(5) 0.0573(4) 0.4509(4) 0.073(3) Uani 1 1 d . . . . .
O5 O 0.9386(6) -0.1704(5) 1.0265(4) 0.153(5) Uani 1 1 d . . . . .
N01Q N 0.5344(6) 0.3240(5) 0.5672(4) 0.111(4) Uani 1 1 d . . . . .
C01R C 0.8039(6) 0.3430(6) 0.4475(4) 0.088(4) Uani 1 1 d . . . . .
C01S C 0.6167(7) 0.3644(5) 0.5645(4) 0.081(3) Uani 1 1 d . . . . .
C01T C 1.0150(6) 0.1364(5) 0.7179(4) 0.086(3) Uani 1 1 d . . . . .
C01U C 0.8738(6) 0.0041(5) 0.5231(4) 0.086(4) Uani 1 1 d . . . . .
C01V C 0.8820(6) -0.0002(5) 0.4711(5) 0.087(4) Uani 1 1 d . . . . .
O01W O 0.6438(6) 0.2640(4) 0.4414(4) 0.133(4) Uani 1 1 d . . . . .
C01X C 1.0144(7) -0.0844(5) 0.5883(4) 0.083(4) Uani 1 1 d . . . . .
C01Y C 1.0774(6) -0.0209(5) 0.6140(4) 0.088(4) Uani 1 1 d . . . . .
C01Z C 0.9747(5) 0.1130(4) 0.6037(4) 0.074(3) Uani 1 1 d . . . . .
N021 N 0.3744(7) 0.3835(5) 1.0515(4) 0.119(4) Uani 1 1 d . . . . .
C022 C 1.0815(6) -0.0273(5) 0.5641(4) 0.080(3) Uani 1 1 d . . . . .
C10 C 0.9902(7) 0.1149(5) 0.8967(4) 0.085(3) Uani 1 1 d . . . . .
C024 C 0.9655(5) 0.0924(4) 0.5269(4) 0.072(3) Uani 1 1 d . . . . .
C025 C 0.8497(7) -0.0318(5) 0.4567(5) 0.090(4) Uani 1 1 d . . . . .
C026 C 0.5219(7) 0.4226(5) 0.9868(4) 0.087(4) Uani 1 1 d . . . . .
C027 C 1.0119(6) 0.1393(5) 0.6671(4) 0.080(3) Uani 1 1 d . . . . .
C028 C 0.4349(7) 0.4435(6) 0.4346(4) 0.097(4) Uani 1 1 d . . . . .
N3 N 1.0199(8) 0.2564(6) 0.9484(5) 0.124(4) Uani 1 1 d . . . . .
C02A C 0.4710(7) 0.4125(5) 1.0244(4) 0.088(4) Uani 1 1 d . . . . .
C02C C 1.1104(7) 0.0106(5) 0.6272(5) 0.098(4) Uani 1 1 d . . . . .
C02D C 0.5406(5) 0.5296(6) 0.4367(4) 0.085(4) Uani 1 1 d . . . . .
N02E N 0.6049(6) 0.4169(5) 0.7501(4) 0.122(4) Uani 1 1 d . . . . .
C9 C 0.9401(8) 0.1639(5) 0.8982(5) 0.098(4) Uani 1 1 d . . . . .
C02G C 0.8695(8) 0.3362(7) 0.4502(5) 0.110(5) Uani 1 1 d . . . . .
C19 C 0.8900(10) 0.2592(5) 0.9977(6) 0.098(5) Uani 1 1 d . . . . .
C02I C 0.6091(9) 0.4701(5) 1.0591(5) 0.105(5) Uani 1 1 d . . . . .
C02J C 0.8351(7) -0.0235(5) 0.5622(5) 0.088(4) Uani 1 1 d . . . . .
C02K C 0.7833(6) 0.4405(6) 0.4460(4) 0.097(4) Uani 1 1 d D . . . .
C1 C 1.0277(8) -0.1120(6) 0.9701(5) 0.106(5) Uani 1 1 d . . . . .
C02M C 0.9655(7) -0.1039(5) 0.6759(4) 0.098(4) Uani 1 1 d . . . . .
C2 C 1.0648(10) -0.0793(5) 0.9427(5) 0.125(7) Uani 1 1 d . . . . .
O6 O 0.9790(6) 0.3419(5) 0.9204(6) 0.169(5) Uani 1 1 d . . . . .
C02P C 0.6761(7) 0.4977(6) 0.5693(4) 0.092(4) Uani 1 1 d . . . . .
C02Q C 0.6349(6) 0.4469(5) 0.4401(4) 0.083(4) Uani 1 1 d . . . . .
C17 C 1.0676(7) -0.1656(5) 0.9770(4) 0.083(3) Uani 1 1 d . . . . .
C02S C 0.9808(7) 0.1078(5) 0.7547(4) 0.089(4) Uani 1 1 d . . . . .
C02T C 0.5814(7) 0.4356(5) 0.4384(4) 0.098(5) Uani 1 1 d . . . . .
C8 C 0.8739(8) 0.1640(5) 0.9236(5) 0.095(4) Uani 1 1 d . . . . .
C02V C 0.8135(9) 0.2017(7) 0.4465(5) 0.120(6) Uani 1 1 d . . . . .
C02W C 0.4665(8) 0.4222(5) 1.0741(4) 0.099(4) Uani 1 1 d . . . . .
C4 C 0.9548(9) -0.0227(5) 0.9613(4) 0.096(4) Uani 1 1 d . . . . .
C02Y C 0.8920(6) 0.3788(7) 0.4496(5) 0.115(5) Uani 1 1 d D . . . .
C02Z C 0.4889(8) 0.3719(7) 0.5677(5) 0.101(4) Uani 1 1 d . . . . .
C030 C 0.5037(6) 0.4212(5) 0.5649(4) 0.082(4) Uani 1 1 d . . . . .
C031 C 0.8531(7) -0.0378(6) 0.4074(5) 0.100(4) Uani 1 1 d . . . . .
O7 O 0.6596(6) 0.3556(4) 1.0550(5) 0.159(5) Uani 1 1 d . . . . .
C033 C 1.0448(6) 0.1694(5) 0.5821(4) 0.079(3) Uani 1 1 d . . . . .
O034 O 1.1448(7) 0.2516(6) 0.6230(4) 0.163(5) Uani 1 1 d . . . . .
C035 C 0.8306(7) 0.2483(6) 0.4485(4) 0.100(5) Uani 1 1 d . . . . .
C036 C 0.3496(7) 0.4971(6) 0.8786(5) 0.110(4) Uani 1 1 d . . . . .
C037 C 0.7845(7) 0.2994(6) 0.4473(4) 0.102(5) Uani 1 1 d . . . . .
C25 C 0.8103(8) 0.2145(6) 1.0473(5) 0.096(4) Uani 1 1 d . . . . .
C039 C 0.8921(6) 0.0656(5) 0.7810(4) 0.090(4) Uani 1 1 d . . . . .
C03A C 0.9323(7) 0.0165(5) 0.8059(4) 0.097(4) Uani 1 1 d . . . . .
C6 C 0.9153(8) 0.0703(5) 0.9410(4) 0.089(4) Uani 1 1 d . . . . .
C03C C 0.5696(6) 0.4422(5) 0.9982(4) 0.083(3) Uani 1 1 d . . . . .
C03D C 0.6928(7) 0.4631(5) 0.8738(4) 0.099(4) Uani 1 1 d . . . . .
C03E C 1.0381(6) -0.0485(6) 0.6527(5) 0.095(4) Uani 1 1 d . . . . .
C03F C 0.7187(6) 0.3055(5) 0.4443(4) 0.088(4) Uani 1 1 d . . . . .
C03G C 0.4456(8) 0.5329(6) 0.8511(5) 0.103(4) Uani 1 1 d . . . . .
C15 C 1.0574(9) 0.1136(6) 0.8686(5) 0.101(4) Uani 1 1 d . . . . .
C03I C 0.5990(7) 0.3182(6) 0.5636(5) 0.097(4) Uani 1 1 d . . . . .
C03J C 0.4936(8) 0.5513(5) 0.8644(5) 0.100(4) Uani 1 1 d . . . . .
C7 C 0.8620(8) 0.1193(6) 0.9444(5) 0.094(4) Uani 1 1 d . . . . .
C03L C 1.0496(8) 0.1615(5) 0.7327(5) 0.099(4) Uani 1 1 d . . . . .
C16 C 1.0945(10) 0.0214(6) 0.8931(6) 0.116(6) Uani 1 1 d . . . . .
C03N C 1.0466(6) 0.1678(5) 0.6316(4) 0.086(3) Uani 1 1 d . . . . .
C03O C 1.0814(7) 0.1944(6) 0.6460(5) 0.100(4) Uani 1 1 d . . . . .
C13 C 0.8286(9) 0.0294(9) 0.9866(5) 0.111(5) Uani 1 1 d . . . . .
C03Q C 0.5836(8) 0.5880(6) 0.8874(5) 0.102(4) Uani 1 1 d . . . . .
C03R C 0.6015(6) 0.4346(5) 0.9100(4) 0.090(4) Uani 1 1 d . . . . .
C14 C 0.7934(10) 0.1236(8) 0.9679(6) 0.121(6) Uani 1 1 d . . . . .
C03T C 0.6751(6) 0.3560(6) 0.4423(4) 0.091(4) Uani 1 1 d . . . . .
C03U C 0.4857(8) 0.5582(5) 0.9160(4) 0.091(4) Uani 1 1 d . . . . .
C5 C 0.8996(8) 0.0249(6) 0.9632(5) 0.099(4) Uani 1 1 d . . . . .
C03W C 0.7586(7) 0.3958(7) 0.4452(4) 0.109(5) Uani 1 1 d . . . . .
C03X C 0.6500(7) 0.4395(5) 0.8142(4) 0.095(4) Uani 1 1 d . . . . .
C03Y C 0.5636(7) 0.4512(5) 1.0463(4) 0.083(3) Uani 1 1 d . . . . .
C27 C 0.9904(9) -0.2118(7) 1.0266(5) 0.099(4) Uani 1 1 d . . . . .
C040 C 1.0031(8) -0.1430(6) 0.7094(5) 0.122(5) Uani 1 1 d . . . . .
C23 C 0.7685(9) 0.3094(6) 1.0255(6) 0.125(6) Uani 1 1 d . . . . .
C20 C 0.8980(10) 0.3032(9) 0.9731(7) 0.133(7) Uani 1 1 d . . . . .
C043 C 0.6050(8) 0.4160(6) 0.8010(5) 0.109(5) Uani 1 1 d . . . . .
C044 C 0.8143(9) -0.0631(7) 0.4921(6) 0.118(5) Uani 1 1 d . . . . .
C045 C 1.0777(7) 0.2012(6) 0.5465(5) 0.102(4) Uani 1 1 d . . . . .
C21 C 0.8465(11) 0.3545(6) 0.9714(7) 0.127(6) Uani 1 1 d . . . . .
C18 C 0.9471(9) 0.2111(7) 0.9969(6) 0.120(5) Uani 1 1 d . . . . .
O048 O 0.7871(6) 0.5013(6) 0.8922(4) 0.155(5) Uani 1 1 d . . . . .
C049 C 0.6454(7) 0.4432(5) 0.8640(4) 0.094(4) Uani 1 1 d . . . . .
C04A C 0.8963(7) 0.2410(6) 0.4502(4) 0.099(5) Uani 1 1 d . . . . .
C04B C 0.8828(8) -0.0110(6) 0.8372(4) 0.110(5) Uani 1 1 d . . . . .
C04C C 0.4224(8) 0.3925(6) 1.0129(5) 0.106(4) Uani 1 1 d . . . . .
C04D C 0.6936(8) 0.4541(6) 0.7773(4) 0.106(4) Uani 1 1 d . . . . .
C24 C 0.8247(10) 0.2609(6) 1.0222(6) 0.119(6) Uani 1 1 d . . . . .
C04F C 0.8428(7) 0.1108(6) 0.8181(5) 0.110(5) Uani 1 1 d . . . . .
C04G C 0.9167(7) 0.2849(7) 0.4516(5) 0.114(6) Uani 1 1 d . . . . .
O04H O 0.6442(7) 0.4391(7) 0.6692(3) 0.192(6) Uani 1 1 d . . . . .
C04I C 0.9239(8) -0.0708(6) 0.8525(5) 0.116(5) Uani 1 1 d . . . . .
C04J C 0.7019(9) 0.2576(7) 0.4438(5) 0.119(6) Uani 1 1 d . . . . .
C04K C 0.6155(6) 0.4472(5) 0.9512(4) 0.089(4) Uani 1 1 d . . . . .
C04L C 0.5915(8) 0.5798(6) 0.8392(5) 0.108(5) Uani 1 1 d . . . . .
C04M C 0.5086(10) 0.4369(8) 0.7135(6) 0.148(3) Uani 1 1 d . . . . .
C04N C 0.3695(9) 0.3931(7) 1.1015(5) 0.121(5) Uani 1 1 d . . . . .
C04O C 0.9039(10) -0.0600(9) 0.7033(8) 0.175(3) Uani 1 1 d . . . . .
C04P C 1.1131(10) 0.2259(7) 0.6118(6) 0.124(5) Uani 1 1 d . . . . .
C04Q C 0.7409(7) 0.4781(6) 0.8374(5) 0.111(5) Uani 1 1 d . . . . .
C29 C 0.7002(7) 0.3062(10) 1.0561(7) 0.162(4) Uani 1 1 d . U . . .
C04S C 0.8562(8) 0.3661(6) 0.8367(7) 0.135(6) Uani 1 1 d . . . . .
C04T C 1.0636(8) -0.1866(5) 0.6778(5) 0.119(5) Uani 1 1 d . . . . .
C26 C 1.1361(9) -0.1703(5) 0.9538(5) 0.113(5) Uani 1 1 d . . . . .
C04V C 0.5454(9) 0.5636(6) 0.8277(5) 0.116(5) Uani 1 1 d . . . . .
C04W C 0.3956(15) 0.4397(10) 0.8587(10) 0.222(5) Uani 1 1 d . . . . .
C04Y C 1.0841(8) 0.1911(6) 0.6960(6) 0.121(5) Uani 1 1 d . . . . .
C28 C 0.9592(15) 0.3044(7) 0.9486(8) 0.154(9) Uani 1 1 d . . . . .
C050 C 1.1537(9) -0.2749(6) 0.6820(5) 0.140(6) Uani 1 1 d . . . . .
C051 C 0.3074(11) 0.5312(9) 0.8481(8) 0.196(4) Uani 1 1 d . . . . .
C22 C 0.7834(11) 0.3552(7) 0.9982(7) 0.127(6) Uani 1 1 d . . . . .
N4 N 1.3126(14) -0.2632(5) 0.9230(8) 0.312(4) Uani 1 1 d D U . . .
C054 C 0.6950(8) 0.4547(6) 0.7262(5) 0.109(4) Uani 1 1 d . . . . .
C055 C 0.5578(8) 0.3931(7) 0.7384(5) 0.122(5) Uani 1 1 d . . . . .
C056 C 0.7425(8) 0.4728(7) 0.7874(5) 0.118(5) Uani 1 1 d . . . . .
C057 C 0.8507(10) -0.0835(9) 0.7344(8) 0.175(3) Uani 1 1 d . . . . .
C058 C 0.8666(9) 0.4751(8) 0.4503(6) 0.134(6) Uani 1 1 d . . . . .
C059 C 0.8878(11) 0.4706(10) 0.5021(9) 0.191(4) Uani 1 1 d . . . . .
C05C C 0.8915(11) 0.5244(10) 0.5101(9) 0.191(4) Uani 1 1 d . . . . .
C05D C 0.865(2) -0.0902(10) 0.8940(14) 0.28(2) Uani 1 1 d . . . . .
C05E C 0.9220(12) 0.4946(18) 0.4066(9) 0.366(14) Uani 1 1 d . . . . .
O05F O 0.8807(8) 0.5177(8) 0.7281(5) 0.218(7) Uani 1 1 d . . . . .
C05G C 0.7499(9) 0.1658(9) 0.3549(7) 0.170(8) Uani 1 1 d . . . . .
C05H C 0.4550(10) 0.4143(8) 0.7102(5) 0.148(3) Uani 1 1 d . . . . .
C05I C 0.2676(11) 0.5876(9) 0.8733(7) 0.196(4) Uani 1 1 d . . . . .
C05J C 1.0918(9) -0.2335(6) 0.7126(6) 0.145(7) Uani 1 1 d . . . . .
C05K C 0.7215(9) 0.1614(7) 0.4473(8) 0.146(7) Uani 1 1 d . . . . .
C05L C 0.6442(9) 0.5940(8) 0.5844(8) 0.155(7) Uani 1 1 d . . . . .
C05M C 0.3137(14) 0.3873(10) 0.5023(8) 0.219(4) Uani 1 1 d . . . . .
C05O C 0.6482(10) 0.4370(8) 0.7129(5) 0.141(6) Uani 1 1 d . . . . .
C05P C 0.6004(11) 0.3425(9) 0.7076(6) 0.195(4) Uani 1 1 d . . . . .
C05Q C 0.7530(11) 0.2027(7) 0.8293(6) 0.167(9) Uani 1 1 d . . . . .
C05R C 0.7792(10) -0.0386(9) 0.7465(8) 0.175(3) Uani 1 1 d . . . . .
C05S C 0.9103(13) -0.2290(11) 0.6429(8) 0.169(8) Uani 1 1 d . . . . .
C05T C 0.2741(14) 0.3516(10) 0.5403(8) 0.219(4) Uani 1 1 d . . . . .
C05U C 0.7435(10) 0.4697(8) 0.6882(5) 0.143(6) Uani 1 1 d . . . . .
C05V C 0.3928(10) 0.4654(8) 0.7018(5) 0.148(3) Uani 1 1 d . . . . .
C05W C 0.7907(9) 0.4871(8) 0.7006(6) 0.137(6) Uani 1 1 d . . . . .
C05X C 0.7891(8) 0.4886(8) 0.7489(6) 0.140(6) Uani 1 1 d D . . . .
C05Z C 0.8368(11) -0.1367(8) 0.6079(7) 0.146(7) Uani 1 1 d . . . . .
C060 C 1.0880(11) 0.2598(8) 0.9224(8) 0.160(7) Uani 1 1 d . . . . .
C061 C 0.5790(10) 0.2368(8) 0.9417(8) 0.167(8) Uani 1 1 d . . . . .
C062 C 0.5390(10) 0.2586(9) 0.9055(10) 0.173(8) Uani 1 1 d . . . . .
C063 C 1.209(3) 0.079(3) 0.869(3) 0.335(13) Uani 1 1 d . . . . .
C066 C 0.7599(10) 0.1308(7) 0.3994(7) 0.153(7) Uani 1 1 d . . . . .
C067 C 0.5605(10) 0.2676(8) 0.9890(8) 0.157(7) Uani 1 1 d . . . . .
C068 C 0.6509(11) 0.3030(9) 0.7317(6) 0.195(4) Uani 1 1 d . . . . .
C069 C 0.6000(10) 0.2481(7) 1.0259(7) 0.166(8) Uani 1 1 d . . . . .
C06B C 1.1148(11) 0.4177(10) 0.4018(8) 0.191(4) Uani 1 1 d . . . . .
C06D C 0.7895(9) 0.4972(8) 0.8502(4) 0.143(7) Uani 1 1 d D . . . .
C06E C 1.1006(11) 0.2611(7) 0.8613(8) 0.159(7) Uani 1 1 d . . . . .
C06F C 0.5861(13) 0.2772(9) 1.0758(11) 0.280(18) Uani 1 1 d . . . . .
C06G C 0.3350(9) 0.4454(8) 0.6979(5) 0.148(3) Uani 1 1 d . . . . .
C06H C 1.1117(12) 0.2917(9) 0.9492(15) 0.255(16) Uani 1 1 d . . . . .
C06I C 0.7780(11) 0.2472(10) 0.8244(9) 0.201(11) Uani 1 1 d . . . . .
C06J C 0.7859(12) 0.1247(9) 0.3075(8) 0.205(11) Uani 1 1 d . . . . .
C06L C 1.1813(11) 0.0622(7) 0.8309(11) 0.191(10) Uani 1 1 d . . . . .
C06M C 0.6923(11) 0.2513(9) 0.7014(6) 0.195(4) Uani 1 1 d . . . . .
C06N C 1.1755(10) 0.2420(10) 0.8223(17) 0.31(2) Uani 1 1 d . . . . .
C06O C 0.8057(10) 0.1574(7) 0.7911(6) 0.171(9) Uani 1 1 d . . . . .
C06P C 0.3470(15) 0.4114(10) 0.8591(10) 0.222(5) Uani 1 1 d . . . . .
C06S C 1.2121(11) -0.3779(9) 0.8457(8) 0.196(4) Uani 1 1 d . . . . .
C06T C 0.8361(9) 0.5055(9) 0.7619(4) 0.188(10) Uani 1 1 d D . . . .
C06U C 1.1087(10) -0.0877(12) 0.7937(8) 0.212(13) Uani 1 1 d . . . . .
C06V C 0.7269(10) -0.0657(9) 0.7715(8) 0.175(3) Uani 1 1 d . . . . .
C06W C 1.213(2) -0.3426(14) 0.7015(10) 0.35(2) Uani 1 1 d . . . . .
C06X C 1.2258(14) -0.1623(11) 0.7385(8) 0.228(12) Uani 1 1 d . . . . .
C06Y C 1.1058(11) 0.4724(10) 0.4314(9) 0.191(4) Uani 1 1 d . . . . .
C070 C 1.179(2) -0.1127(14) 0.7842(8) 0.282(16) Uani 1 1 d . . . . .
C071 C 0.6366(11) 0.6161(17) 0.6505(8) 0.35(2) Uani 1 1 d . . . . .
C072 C 1.1757(11) -0.3213(9) 0.8691(8) 0.196(4) Uani 1 1 d . . . . .
C074 C 0.9268(17) -0.2815(12) 0.6594(12) 0.220(13) Uani 1 1 d . . . . .
C075 C 0.7636(14) -0.0871(14) 0.5878(8) 0.224(14) Uani 1 1 d . . . . .
C076 C 0.6981(15) 0.0938(9) 0.6749(11) 0.257(18) Uani 1 1 d . . . . .
C077 C 0.5087(12) 0.2749(7) 0.5726(12) 0.188(10) Uani 1 1 d . . . . .
C078 C 0.3854(14) 0.3528(10) 0.8542(10) 0.222(5) Uani 1 1 d . . . . .
C07A C 1.214(4) 0.2201(14) 0.7657(13) 0.48(4) Uani 1 1 d . . . . .
C07B C 1.1823(14) 0.0417(15) 0.7754(10) 0.269(8) Uani 1 1 d . . . . .
C07D C 0.980(2) -0.3078(19) 0.6816(13) 0.29(2) Uani 1 1 d . . . . .
C07E C 0.7311(10) 0.1257(9) 0.4939(8) 0.169(8) Uani 1 1 d . . . . .
C07G C 0.3085(15) 0.3900(10) 0.4543(8) 0.219(4) Uani 1 1 d . . . . .
C07H C 0.5568(12) 0.2308(15) 0.8610(9) 0.260(15) Uani 1 1 d . . . . .
C07L C 0.898(2) -0.128(2) 0.8906(10) 0.32(3) Uani 1 1 d . . . . .
C07M C 1.261(2) 0.0906(17) 0.888(2) 0.335(13) Uani 1 1 d . . . . .
C07O C 0.8408(15) -0.1912(16) 0.6255(11) 0.232(14) Uani 1 1 d . . . . .
C07Q C 0.2729(15) 0.3592(10) 0.5949(8) 0.219(4) Uani 1 1 d . . . . .
C07R C 0.6810(15) 0.1274(10) 0.6354(11) 0.223(12) Uani 1 1 d . . . . .
C07S C 0.6985(13) 0.1481(10) 0.5375(10) 0.220(12) Uani 1 1 d . . . . .
C07T C 1.1292(11) -0.2789(9) 0.8421(8) 0.196(4) Uani 1 1 d . . . . .
C07U C 0.7385(11) 0.2567(9) 0.6586(7) 0.195(4) Uani 1 1 d . . . . .
C07V C 1.2520(13) 0.0218(15) 0.6892(9) 0.269(8) Uani 1 1 d . . . . .
C33 C 0.7128(14) 0.1074(9) 0.5847(11) 0.236(14) Uani 1 1 d . . . . .
C07Y C 0.8262(11) 0.2244(9) 0.5797(6) 0.195(4) Uani 1 1 d . . . . .
C080 C 0.496(2) 0.2785(17) 0.5192(17) 0.348(11) Uani 1 1 d . . . . .
C081 C 0.504(2) 0.2138(18) 0.4706(19) 0.348(11) Uani 1 1 d . . . . .
C086 C 0.505(2) 0.2645(18) 0.6631(17) 0.303(8) Uani 1 1 d . . . . .
C088 C 0.487(2) 0.2613(19) 0.6308(16) 0.303(8) Uani 1 1 d . . . . .
C089 C 0.3348(14) 0.3186(10) 0.8658(11) 0.222(5) Uani 1 1 d . . . . .
C08A C 1.328(2) 0.157(2) 0.6708(15) 0.38(2) Uani 1 1 d . . . . .
C08B C 1.110(2) 0.2901(18) 1.0082(10) 0.40(3) Uani 1 1 d . . . . .
C08C C 0.7392(16) 0.3033(9) 0.9002(11) 0.261(17) Uani 1 1 d . . . . .
C08D C 1.3016(13) 0.0152(14) 0.6427(9) 0.269(8) Uani 1 1 d . . . . .
C08E C 1.205(4) 0.095(3) 0.892(3) 0.335(13) Uani 1 1 d . . . . .
C08F C 0.7224(14) 0.2939(11) 0.8619(12) 0.247(14) Uani 1 1 d . . . . .
C08G C 1.0975(11) -0.2273(9) 0.8618(8) 0.196(4) Uani 1 1 d . . . . .
C08I C 1.2335(13) 0.0493(15) 0.7368(10) 0.269(8) Uani 1 1 d . . . . .
C08J C 1.2578(12) 0.1873(17) 0.7027(13) 0.32(2) Uani 1 1 d . . . . .
C08N C 0.6792(16) 0.1085(12) 0.7301(15) 0.287(16) Uani 1 1 d . . . . .
C08O C 0.9391(19) -0.1753(17) 0.865(2) 0.47(4) Uani 1 1 d . . . . .
C08P C 0.6181(12) -0.0397(9) 0.6327(9) 0.200 Uiso 1 1 d . U . . .
C08Q C 0.7556(19) -0.1117(17) 1.0328(19) 0.335(13) Uani 1 1 d . . . . .
C08X C 0.6636(10) -0.0308(9) 0.7669(8) 0.175(3) Uani 1 1 d . . . . .
C55 C 0.8959(11) 0.4854(18) 0.3623(9) 0.366(14) Uani 1 1 d . . . . .
C39 C 0.6903(18) -0.0431(15) 0.5926(15) 0.39(3) Uani 1 1 d . . . . .
C42 C 0.479(2) 0.2543(17) 0.7153(16) 0.303(8) Uani 1 1 d . . . . .
C46 C 0.4544(19) 0.1619(14) 0.7706(13) 0.303(8) Uani 1 1 d . . . . .
C54 C 0.472(2) 0.2084(17) 0.7239(15) 0.303(8) Uani 1 1 d . . . . .
C35 C 1.1764(11) 0.3544(9) 0.3647(8) 0.191(4) Uani 1 1 d . . . . .
C56 C 0.3181(14) 0.2394(9) 0.8994(10) 0.222(5) Uani 1 1 d . . . . .
C57 C 0.3589(15) 0.2679(10) 0.8914(11) 0.222(5) Uani 1 1 d . . . . .
C50 C 0.7181(19) -0.1060(18) 1.085(2) 0.335(13) Uani 1 1 d . . . . .
C48 C 0.2448(15) 0.3346(10) 0.6281(8) 0.219(4) Uani 1 1 d . . . . .
C49 C 0.2563(14) 0.3364(10) 0.6775(8) 0.219(4) Uani 1 1 d . . . . .
C40 C 0.7849(11) 0.2098(9) 0.6273(6) 0.195(4) Uani 1 1 d . . . . .
C43 C 0.506(2) 0.2240(19) 0.5142(17) 0.348(11) Uani 1 1 d . . . . .
C63 C 0.6066(9) -0.0612(9) 0.7790(8) 0.175(3) Uani 1 1 d . . . . .
C89 C 1.0485(11) 0.4754(18) 0.6839(8) 0.366(14) Uani 1 1 d . . . . .
C64 C 0.547(2) 0.1874(16) 0.3923(15) 0.348(11) Uani 1 1 d . . . . .
C88 C 0.7072(16) -0.1221(15) 0.9955(16) 0.335(13) Uani 1 1 d . . . . .
C98 C 0.9455(15) 0.287(2) 0.8207(11) 0.366(14) Uani 1 1 d . . . . .
C4AA C 0.488(2) 0.2403(19) 0.4251(17) 0.348(11) Uani 1 1 d . . . . .
O9 O 0.3215(6) 0.3843(5) 1.1346(4) 0.153(4) Uani 1 1 d . . . . .
C36 C 0.3833(17) 0.2603(16) 1.0547(13) 0.28(2) Uani 1 1 d . . . . .
C38 C 0.4516(19) 0.1386(10) 1.040(2) 0.88(11) Uani 1 1 d D . . . .
C52 C 0.3534(16) 0.2981(16) 1.0406(17) 0.30(3) Uani 1 1 d . . . . .
C41 C 0.3181(11) 0.3688(10) 1.0382(6) 0.219(13) Uani 1 1 d D . . . .
C32 C 0.4096(16) 0.1988(11) 1.0544(14) 0.38(3) Uani 1 1 d D . . . .
C53 C 0.2773(10) 0.4172(7) 1.0106(7) 0.161(7) Uani 1 1 d D . . . .
C47 C 0.083(3) 0.586(2) 0.954(3) 0.52(5) Uani 1 1 d . . . . .
C31 C 0.1694(12) 0.4846(19) 0.9862(9) 0.33(2) Uani 1 1 d . . . . .
C45 C 0.2072(14) 0.4226(12) 1.0125(9) 0.209(11) Uani 1 1 d . . . . .
C66 C 0.083(3) 0.546(2) 0.9791(18) 0.34(2) Uiso 1 1 d . . . . .
N7 N 0.8320(7) 0.5127(8) 0.8098(5) 0.178(7) Uani 1 1 d D . . . .
C34 C 0.8926(9) 0.5238(11) 0.8242(10) 0.265(13) Uiso 1 1 d D . . . .
O8 O 1.2681(6) -0.1782(5) 0.9057(4) 0.146(4) Uani 1 1 d . . . . .
C44 C 0.6890(18) 0.0775(8) 1.0750(10) 0.265(16) Uani 1 1 d . . . . .
C58 C 0.582(3) 0.0621(14) 0.8983(12) 0.48(4) Uani 1 1 d . . . . .
C51 C 0.6846(12) 0.0643(13) 0.9193(18) 0.38(3) Uani 1 1 d . . . . .
C37 C 0.6984(10) 0.0700(10) 1.0010(11) 0.34(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C015 1.750(10) . ?
S001 C019 1.760(12) . ?
S002 C011 1.742(10) . ?
S002 C024 1.732(12) . ?
S003 C02D 1.754(12) . ?
S003 C02Q 1.795(14) . ?
S004 C026 1.732(11) . ?
S004 C03R 1.717(14) . ?
S005 C02T 1.674(15) . ?
S005 C03T 1.749(13) . ?
S006 C03D 1.760(12) . ?
S006 C04K 1.756(14) . ?
S1 C1 1.771(16) . ?
S1 C4 1.791(13) . ?
S2 C2 1.619(18) . ?
S2 C26 1.789(15) . ?
O009 C01C 1.221(14) . ?
O00A C01X 1.226(14) . ?
O00B C02J 1.158(13) . ?
O00C C02I 1.236(17) . ?
O00D C03E 1.256(13) . ?
O00E C02P 1.224(14) . ?
O00F C02S 1.219(12) . ?
O00G C02Z 1.308(15) . ?
N00H C01C 1.421(13) . ?
N00H C02S 1.401(15) . ?
N00H C039 1.491(15) . ?
O00I C04C 1.221(15) . ?
O00J C028 1.219(14) . ?
C00K C98 0.56(5) . ?
N00L C01X 1.407(13) . ?
N00L C02M 1.472(16) . ?
N00L C03E 1.374(16) . ?
N00M C028 1.383(16) 2_666 ?
N00M C02P 1.387(15) . ?
N00M C05L 1.53(2) . ?
O3 C15 1.238(16) . ?
O00O C03G 1.215(14) . ?
O00P C043 1.210(16) . ?
O00Q C02Y 1.261(16) . ?
O1 C13 1.261(18) . ?
O00S C02K 1.237(13) . ?
N00T C02V 1.50(2) . ?
N00T C04J 1.327(17) . ?
N00T C05K 1.52(2) . ?
N00U C02I 1.469(15) 2_667 ?
N00U C036 1.554(17) . ?
N00U C03G 1.358(17) . ?
O00V C044 1.202(18) . ?
O00W C02V 1.203(15) . ?
N1 C13 1.36(2) . ?
N1 C14 1.44(2) . ?
N1 C37 1.77(3) . ?
C00Y C017 1.377(17) . ?
C00Y C01S 1.379(17) . ?
O00Z C045 1.254(14) . ?
N010 C02K 1.338(15) . ?
N010 C02Y 1.435(16) . ?
N010 C058 1.42(2) . ?
C011 C01Z 1.441(15) . ?
C011 C033 1.366(15) . ?
O012 C03I 1.233(15) . ?
C013 C015 1.430(15) . ?
C013 C01O 1.380(13) . ?
C013 C024 1.457(14) . ?
C014 C01E 1.472(16) . ?
C014 C01M 1.383(15) . ?
C014 C028 1.468(18) 2_666 ?
C015 C01U 1.387(16) . ?
C3 C12 1.406(17) . ?
C3 C2 1.423(16) . ?
C3 C4 1.406(18) . ?
C017 C018 1.412(15) . ?
C018 C01M 1.436(16) . ?
C018 C02P 1.463(18) . ?
C019 C01Z 1.454(14) . ?
C019 C024 1.365(13) . ?
N01A C045 1.394(17) . ?
N01A C04P 1.430(18) . ?
C30 C25 1.45(2) 2_757 ?
C30 N4 1.325(17) . ?
C30 O8 1.29(2) . ?
C01C C01G 1.464(17) . ?
N2 C15 1.386(17) . ?
N2 C16 1.44(2) . ?
N2 C06L 1.59(2) . ?
C01E C02D 1.431(17) 2_666 ?
C01E C02T 1.450(14) 2_666 ?
C12 C11 1.369(16) . ?
C12 C16 1.38(2) . ?
C01G C01Z 1.422(14) . ?
C01G C027 1.427(15) . ?
C11 C10 1.405(16) . ?
C11 C6 1.387(17) . ?
C01I C01M 1.411(16) . ?
C01I C01S 1.394(15) . ?
C01I C030 1.421(16) . ?
O2 C14 1.210(17) . ?
C01K C02Q 1.436(14) . ?
C01K C03T 1.423(17) . ?
C01K C03W 1.439(18) . ?
O4 C16 1.314(15) . ?
N01N C02J 1.379(16) . ?
N01N C044 1.498(18) . ?
N01N C075 1.70(2) . ?
C01O C01X 1.461(17) 2_756 ?
C01O C022 1.390(16) 2_756 ?
O5 C27 1.290(17) . ?
N01Q C02Z 1.327(18) . ?
N01Q C03I 1.364(17) . ?
N01Q C077 1.59(2) . ?
C01R C02G 1.43(2) . ?
C01R C037 1.388(19) . ?
C01R C03W 1.429(17) . ?
C01S C03I 1.435(18) . ?
C01T C027 1.446(15) . ?
C01T C02S 1.425(17) . ?
C01T C03L 1.355(17) . ?
C01U C01V 1.439(15) . ?
C01U C02J 1.492(17) . ?
C01V C022 1.411(17) 2_756 ?
C01V C025 1.445(17) . ?
O01W C04J 1.264(18) . ?
C01X C01O 1.461(17) 2_756 ?
C01Y C022 1.410(15) . ?
C01Y C02C 1.436(18) . ?
C01Y C03E 1.495(18) . ?
N021 C04C 1.357(17) . ?
N021 C04N 1.428(18) . ?
N021 C41 1.59(2) . ?
C022 C01O 1.390(16) 2_756 ?
C022 C01V 1.411(17) 2_756 ?
C10 C9 1.389(16) . ?
C10 C15 1.469(19) . ?
C025 C031 1.394(16) . ?
C025 C044 1.47(2) . ?
C026 C02A 1.396(17) . ?
C026 C03C 1.461(17) . ?
C027 C03N 1.409(16) . ?
C028 N00M 1.383(16) 2_666 ?
C028 C014 1.468(18) 2_666 ?
N3 C27 1.378(18) 2_757 ?
N3 C28 1.50(2) . ?
N3 C060 1.52(2) . ?
C02A C02W 1.422(16) . ?
C02A C04C 1.491(19) . ?
C02C C031 1.397(19) 2_756 ?
C02D C01E 1.431(17) 2_666 ?
C02D C030 1.346(15) 2_666 ?
N02E C043 1.433(16) . ?
N02E C055 1.531(18) . ?
N02E C05O 1.409(18) . ?
C9 C8 1.442(19) . ?
C02G C02Y 1.40(2) . ?
C02G C04G 1.413(18) . ?
C19 C20 1.34(2) . ?
C19 C18 1.457(19) . ?
C19 C24 1.41(2) . ?
C02I N00U 1.469(15) 2_667 ?
C02I C03Y 1.423(19) . ?
C02K C03W 1.49(2) . ?
C1 C2 1.43(2) . ?
C1 C17 1.428(17) . ?
C02M C040 1.519(17) . ?
C02M C04O 1.53(2) . ?
O6 C28 1.33(2) . ?
C02Q C02T 1.342(17) . ?
C17 C18 1.45(2) 2_757 ?
C17 C26 1.443(19) . ?
C02T C01E 1.450(14) 2_666 ?
C8 C7 1.355(18) . ?
C02V C035 1.44(2) . ?
C02W C03Q 1.399(18) 2_667 ?
C02W C03U 1.445(19) 2_667 ?
C4 C5 1.421(18) . ?
C02Z C030 1.464(18) . ?
C030 C02D 1.346(15) 2_666 ?
C031 C02C 1.397(19) 2_756 ?
O7 C29 1.32(2) . ?
C033 C03N 1.404(15) . ?
C033 C045 1.450(16) . ?
O034 C04P 1.264(17) . ?
C035 C037 1.400(17) . ?
C035 C04A 1.421(19) . ?
C036 C04W 1.58(3) . ?
C036 C051 1.46(2) . ?
C037 C03F 1.442(19) . ?
C25 C30 1.45(2) 2_757 ?
C25 C24 1.46(2) . ?
C25 C26 1.349(17) 2_757 ?
C039 C03A 1.533(17) . ?
C039 C04F 1.573(15) . ?
C03A C04B 1.554(18) . ?
C6 C7 1.420(17) . ?
C6 C5 1.417(19) . ?
C03C C03Y 1.367(15) . ?
C03C C04K 1.450(15) . ?
C03D C049 1.442(18) . ?
C03D C04Q 1.395(18) . ?
C03F C03T 1.370(16) . ?
C03F C04J 1.47(2) . ?
C03G C03J 1.474(19) . ?
C03J C03U 1.442(16) . ?
C03J C04V 1.422(19) . ?
C7 C14 1.45(2) . ?
C03L C04Y 1.44(2) . ?
C03N C03O 1.386(17) . ?
C03O C04P 1.411(19) . ?
C03O C04Y 1.422(18) . ?
C13 C5 1.50(2) . ?
C03Q C02W 1.399(18) 2_667 ?
C03Q C04L 1.353(17) . ?
C03Q C04N 1.43(2) 2_667 ?
C03R C049 1.436(16) . ?
C03R C04K 1.391(15) . ?
C03U C02W 1.445(19) 2_667 ?
C03U C03Y 1.366(17) 2_667 ?
C03X C043 1.50(2) . ?
C03X C049 1.391(15) . ?
C03X C04D 1.335(17) . ?
C03Y C03U 1.366(17) 2_667 ?
C27 N3 1.378(18) 2_757 ?
C27 C18 1.36(2) 2_757 ?
C040 C04T 1.557(17) . ?
C23 C24 1.443(19) . ?
C23 C29 1.54(2) . ?
C23 C22 1.46(2) . ?
C20 C21 1.46(2) . ?
C20 C28 1.35(3) . ?
C21 C22 1.39(2) . ?
C18 C17 1.45(2) 2_757 ?
C18 C27 1.36(2) 2_757 ?
O048 C06D 1.185(14) . ?
C04A C04G 1.42(2) . ?
C04B C04I 1.625(19) . ?
C04D C054 1.430(17) . ?
C04D C056 1.455(19) . ?
C04F C06O 1.50(2) . ?
O04H C05O 1.255(16) . ?
C04I C05D 1.68(4) . ?
C04I C07L 1.93(5) . ?
C04L C04V 1.37(2) . ?
C04M C055 1.56(2) . ?
C04M C05H 1.55(2) . ?
C04N C03Q 1.43(2) 2_667 ?
C04N O9 1.276(17) . ?
C04O C057 1.54(2) . ?
C04Q C056 1.421(17) . ?
C04Q C06D 1.49(2) . ?
C29 N4 1.32(3) 2_757 ?
C04T C05J 1.568(18) . ?
C26 C25 1.349(17) 2_757 ?
C04W C06P 1.52(3) . ?
C050 C05J 1.53(2) . ?
C050 C06W 1.97(4) . ?
C051 C05I 1.59(2) . ?
N4 C29 1.32(3) 2_757 ?
C054 C05O 1.44(2) . ?
C054 C05U 1.42(2) . ?
C055 C05P 1.55(2) . ?
C056 C05X 1.413(19) . ?
C057 C05R 1.59(3) . ?
C058 C059 1.64(3) . ?
C058 C05E 1.66(3) . ?
C059 C05C 1.52(3) . ?
C05C C06Y 1.68(3) 2_766 ?
C05D C07L 1.01(6) . ?
C05E C55 1.60(4) . ?
O05F C06T 1.271(16) . ?
C05G C066 1.50(2) . ?
C05G C06J 1.66(2) . ?
C05H C05V 1.62(2) . ?
C05I C06S 1.60(2) 1_465 ?
C05K C066 1.53(2) . ?
C05K C07E 1.56(2) . ?
C05L C071 1.97(4) . ?
C05L C07G 1.43(3) 2_666 ?
C05M C05T 1.64(3) . ?
C05M C07G 1.38(3) . ?
C05P C068 1.51(3) . ?
C05Q C06I 1.47(3) . ?
C05Q C06O 1.61(2) . ?
C05R C06V 1.55(3) . ?
C05S C074 1.39(3) . ?
C05S C07O 1.70(4) . ?
C05T C07Q 1.57(3) . ?
C05U C05W 1.43(2) . ?
C05V C06G 1.59(2) . ?
C05W C05X 1.36(2) . ?
C05X C06T 1.4260(10) . ?
C05Z C075 1.89(3) . ?
C05Z C07O 1.47(4) . ?
C060 C06E 1.66(3) . ?
C060 C06H 1.51(3) . ?
C061 C062 1.48(3) . ?
C061 C067 1.53(2) . ?
C062 C07H 1.42(3) . ?
C063 C06L 1.57(6) . ?
C063 C07M 1.52(6) . ?
C063 C08E 0.78(13) . ?
C067 C069 1.48(2) . ?
C068 C06M 1.56(3) . ?
C069 C06F 1.59(3) . ?
C06B C06Y 1.70(3) . ?
C06B C35 1.95(3) . ?
C06D N7 1.387(17) . ?
C06E C06N 1.65(3) . ?
C06H C08B 1.65(4) . ?
C06I C08F 1.64(3) . ?
C06J C06X 1.57(3) 2_756 ?
C06L C07B 1.71(3) . ?
C06M C07U 1.38(3) . ?
C06N C07A 1.65(5) . ?
C06P C078 1.51(3) . ?
C06S C05I 1.60(2) 1_645 ?
C06S C072 1.57(2) . ?
C06T N7 1.357(16) . ?
C06U C070 1.43(4) . ?
C06V C08X 1.42(2) . ?
C06X C06J 1.57(3) 2_756 ?
C06X C070 1.78(3) . ?
C06Y C05C 1.68(3) 2_766 ?
C072 C07T 1.54(2) . ?
C074 C07D 1.42(4) . ?
C075 C39 1.62(5) . ?
C076 C07R 1.40(3) . ?
C076 C08N 1.55(4) . ?
C077 C080 1.60(5) . ?
C077 C088 1.61(4) . ?
C078 C089 1.64(3) . ?
C07A C08J 1.91(5) . ?
C07B C08I 1.39(3) . ?
C07E C07S 1.32(2) . ?
C07G C05L 1.43(3) 2_666 ?
C07L C08O 1.41(6) . ?
C07M C08E 1.17(6) . ?
C07M C50 1.17(6) 2_757 ?
C07Q C48 1.23(3) . ?
C07R C33 1.47(3) . ?
C07S C33 1.66(3) . ?
C07T C08G 1.41(2) . ?
C07U C40 1.50(2) . ?
C07V C08D 1.43(3) . ?
C07V C08I 1.49(3) . ?
C07Y C40 1.49(3) . ?
C080 C43 1.42(5) . ?
C081 C43 1.31(5) . ?
C081 C4AA 1.46(6) . ?
C086 C088 1.11(5) . ?
C086 C42 1.45(5) . ?
C089 C57 1.47(3) . ?
C08A C08J 1.54(5) . ?
C08C C08F 1.32(3) . ?
C08P C39 1.66(3) . ?
C08Q C50 1.47(6) . ?
C08Q C88 1.81(5) . ?
C08X C63 1.68(3) . ?
C55 C89 2.01(5) 2_766 ?
C42 C54 1.28(4) . ?
C46 C54 1.77(4) . ?
C56 C57 1.34(3) . ?
C50 C07M 1.17(6) 2_757 ?
C48 C49 1.49(3) . ?
C89 C55 2.01(5) 2_766 ?
C64 C4AA 1.70(5) . ?
C36 C52 1.10(5) . ?
C36 C32 1.55(4) . ?
C38 C32 1.5861(11) . ?
C52 C41 1.79(4) . ?
C41 C53 1.5712(10) . ?
C53 C45 1.50(3) . ?
C47 C66 1.24(6) . ?
C31 C45 1.77(4) . ?
N7 C34 1.6451(10) . ?
C44 C37 2.06(4) . ?

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
C015 S001 C019 89.4(6) . . ?
C024 S002 C011 91.4(6) . . ?
C02D S003 C02Q 88.6(7) . . ?
C03R S004 C026 90.3(6) . . ?
C02T S005 C03T 90.2(7) . . ?
C04K S006 C03D 88.9(7) . . ?
C1 S1 C4 85.2(8) . . ?
C2 S2 C26 91.6(9) . . ?
C01C N00H C039 116.3(11) . . ?
C02S N00H C01C 123.2(11) . . ?
C02S N00H C039 120.2(9) . . ?
C01X N00L C02M 118.6(12) . . ?
C03E N00L C01X 120.2(12) . . ?
C03E N00L C02M 121.0(10) . . ?
C028 N00M C02P 124.0(13) 2_666 . ?
C028 N00M C05L 119.3(12) 2_666 . ?
C02P N00M C05L 116.7(12) . . ?
C02V N00T C05K 121.5(12) . . ?
C04J N00T C02V 118.4(16) . . ?
C04J N00T C05K 120.0(15) . . ?
C02I N00U C036 116.2(13) 2_667 . ?
C03G N00U C02I 122.7(15) . 2_667 ?
C03G N00U C036 121.1(12) . . ?
C13 N1 C14 119.1(16) . . ?
C13 N1 C37 114.1(15) . . ?
C14 N1 C37 125.3(13) . . ?
C017 C00Y C01S 121.5(11) . . ?
C02K N010 C02Y 122.1(14) . . ?
C02K N010 C058 119.7(14) . . ?
C058 N010 C02Y 118.2(14) . . ?
C01Z C011 S002 112.7(9) . . ?
C033 C011 S002 125.3(10) . . ?
C033 C011 C01Z 122.0(10) . . ?
C015 C013 C024 108.1(9) . . ?
C01O C013 C015 118.6(11) . . ?
C01O C013 C024 133.3(12) . . ?
C01M C014 C01E 118.1(13) . . ?
C01M C014 C028 119.4(12) . 2_666 ?
C028 C014 C01E 122.5(11) 2_666 . ?
C013 C015 S001 114.6(9) . . ?
C01U C015 S001 122.6(10) . . ?
C01U C015 C013 122.8(10) . . ?
C12 C3 C2 133.6(15) . . ?
C4 C3 C12 115.8(11) . . ?
C4 C3 C2 110.6(15) . . ?
C00Y C017 C018 120.2(12) . . ?
C017 C018 C01M 118.5(13) . . ?
C017 C018 C02P 119.1(12) . . ?
C01M C018 C02P 122.1(12) . . ?
C01Z C019 S001 131.9(8) . . ?
C024 C019 S001 113.4(8) . . ?
C024 C019 C01Z 114.8(11) . . ?
C045 N01A C04P 119.2(13) . . ?
N4 C30 C25 130(2) . 2_757 ?
O8 C30 C25 114.9(15) . 2_757 ?
O8 C30 N4 115(2) . . ?
O009 C01C N00H 119.7(12) . . ?
O009 C01C C01G 122.8(10) . . ?
N00H C01C C01G 117.5(12) . . ?
C15 N2 C16 117.0(14) . . ?
C15 N2 C06L 119.3(14) . . ?
C16 N2 C06L 123.6(13) . . ?
C02D C01E C014 118.1(10) 2_666 . ?
C02D C01E C02T 110.5(12) 2_666 2_666 ?
C02T C01E C014 131.4(14) 2_666 . ?
C11 C12 C3 122.7(13) . . ?
C11 C12 C16 116.3(14) . . ?
C16 C12 C3 121.0(13) . . ?
C01Z C01G C01C 121.9(11) . . ?
C01Z C01G C027 117.8(11) . . ?
C027 C01G C01C 120.1(10) . . ?
C12 C11 C10 122.9(14) . . ?
C12 C11 C6 120.1(13) . . ?
C6 C11 C10 117.0(12) . . ?
C01M C01I C030 120.3(11) . . ?
C01S C01I C01M 119.6(12) . . ?
C01S C01I C030 120.0(13) . . ?
C02Q C01K C03W 134.0(14) . . ?
C03T C01K C02Q 106.4(11) . . ?
C03T C01K C03W 119.5(11) . . ?
C014 C01M C018 118.9(13) . . ?
C014 C01M C01I 121.5(12) . . ?
C01I C01M C018 119.6(11) . . ?
C02J N01N C044 126.7(15) . . ?
C02J N01N C075 117.4(12) . . ?
C044 N01N C075 115.7(14) . . ?
C013 C01O C01X 122.8(11) . 2_756 ?
C013 C01O C022 121.0(12) . 2_756 ?
C022 C01O C01X 116.1(10) 2_756 2_756 ?
C02Z N01Q C03I 120.8(14) . . ?
C02Z N01Q C077 116.3(14) . . ?
C03I N01Q C077 122.9(13) . . ?
C02G C01R C03W 118.7(16) . . ?
C037 C01R C02G 120.7(13) . . ?
C037 C01R C03W 120.6(14) . . ?
C00Y C01S C01I 120.5(13) . . ?
C00Y C01S C03I 119.1(12) . . ?
C01I C01S C03I 120.4(13) . . ?
C02S C01T C027 121.4(12) . . ?
C03L C01T C027 121.5(13) . . ?
C03L C01T C02S 117.1(12) . . ?
C015 C01U C01V 116.8(13) . . ?
C015 C01U C02J 120.2(11) . . ?
C01V C01U C02J 123.0(13) . . ?
C01U C01V C025 117.8(13) . . ?
C022 C01V C01U 120.6(12) 2_756 . ?
C022 C01V C025 121.6(11) 2_756 . ?
O00A C01X N00L 116.3(13) . . ?
O00A C01X C01O 121.1(10) . 2_756 ?
N00L C01X C01O 122.5(13) . 2_756 ?
C022 C01Y C02C 121.2(14) . . ?
C022 C01Y C03E 117.6(13) . . ?
C02C C01Y C03E 121.2(12) . . ?
C011 C01Z C019 108.5(9) . . ?
C01G C01Z C011 118.9(11) . . ?
C01G C01Z C019 132.5(11) . . ?
C04C N021 C04N 122.1(15) . . ?
C04C N021 C41 116.6(13) . . ?
C04N N021 C41 120.8(14) . . ?
C01O C022 C01V 120.2(10) 2_756 2_756 ?
C01O C022 C01Y 123.9(13) 2_756 . ?
C01Y C022 C01V 115.9(13) . 2_756 ?
C11 C10 C15 119.3(13) . . ?
C9 C10 C11 124.8(14) . . ?
C9 C10 C15 115.8(14) . . ?
C013 C024 S002 133.0(8) . . ?
C019 C024 S002 112.6(8) . . ?
C019 C024 C013 114.4(11) . . ?
C01V C025 C044 123.0(12) . . ?
C031 C025 C01V 122.6(14) . . ?
C031 C025 C044 114.3(14) . . ?
C02A C026 S004 124.0(11) . . ?
C02A C026 C03C 120.8(11) . . ?
C03C C026 S004 115.1(9) . . ?
C01G C027 C01T 118.5(12) . . ?
C03N C027 C01G 121.7(10) . . ?
C03N C027 C01T 119.8(12) . . ?
O00J C028 N00M 119.2(15) . 2_666 ?
O00J C028 C014 121.6(13) . 2_666 ?
N00M C028 C014 119.1(12) 2_666 2_666 ?
C27 N3 C28 116.9(18) 2_757 . ?
C27 N3 C060 123.9(15) 2_757 . ?
C060 N3 C28 119.1(18) . . ?
C026 C02A C02W 118.2(14) . . ?
C026 C02A C04C 120.9(11) . . ?
C02W C02A C04C 120.8(13) . . ?
C031 C02C C01Y 123.4(12) 2_756 . ?
C01E C02D S003 113.5(9) 2_666 . ?
C030 C02D S003 124.1(13) 2_666 . ?
C030 C02D C01E 122.5(12) 2_666 2_666 ?
C043 N02E C055 116.8(13) . . ?
C05O N02E C043 120.9(14) . . ?
C05O N02E C055 122.3(12) . . ?
C10 C9 C8 115.3(14) . . ?
C02Y C02G C01R 123.0(13) . . ?
C02Y C02G C04G 115.9(16) . . ?
C04G C02G C01R 121.0(18) . . ?
C20 C19 C18 120(2) . . ?
C20 C19 C24 117.6(15) . . ?
C24 C19 C18 121.8(16) . . ?
O00C C02I N00U 116.3(16) . 2_667 ?
O00C C02I C03Y 123.9(12) . . ?
C03Y C02I N00U 119.8(15) . 2_667 ?
O00B C02J N01N 122.3(14) . . ?
O00B C02J C01U 122.4(12) . . ?
N01N C02J C01U 115.3(12) . . ?
O00S C02K N010 119.7(16) . . ?
O00S C02K C03W 118.8(12) . . ?
N010 C02K C03W 121.3(12) . . ?
C2 C1 S1 117.0(11) . . ?
C17 C1 S1 128.9(14) . . ?
C17 C1 C2 114.1(14) . . ?
N00L C02M C040 112.0(12) . . ?
N00L C02M C04O 108.8(12) . . ?
C040 C02M C04O 114.1(12) . . ?
C3 C2 S2 135.2(16) . . ?
C3 C2 C1 110.2(17) . . ?
C1 C2 S2 114.6(9) . . ?
O00E C02P N00M 122.6(15) . . ?
O00E C02P C018 121.9(13) . . ?
N00M C02P C018 115.5(12) . . ?
C01K C02Q S003 129.8(11) . . ?
C02T C02Q S003 114.4(9) . . ?
C02T C02Q C01K 115.7(13) . . ?
C1 C17 C18 133.6(15) . 2_757 ?
C1 C17 C26 107.5(14) . . ?
C26 C17 C18 118.8(12) . 2_757 ?
O00F C02S N00H 119.7(12) . . ?
O00F C02S C01T 122.0(13) . . ?
N00H C02S C01T 118.3(11) . . ?
C01E C02T S005 132.8(13) 2_666 . ?
C02Q C02T S005 114.2(9) . . ?
C02Q C02T C01E 113.0(14) . 2_666 ?
C7 C8 C9 121.9(13) . . ?
O00W C02V N00T 117.7(18) . . ?
O00W C02V C035 123.6(17) . . ?
C035 C02V N00T 118.7(13) . . ?
C02A C02W C03U 119.5(13) . 2_667 ?
C03Q C02W C02A 119.6(16) 2_667 . ?
C03Q C02W C03U 120.9(13) 2_667 2_667 ?
C3 C4 S1 117.1(11) . . ?
C3 C4 C5 124.1(13) . . ?
C5 C4 S1 118.9(14) . . ?
O00Q C02Y N010 117.3(19) . . ?
O00Q C02Y C02G 125.2(14) . . ?
C02G C02Y N010 117.5(12) . . ?
O00G C02Z N01Q 121.3(15) . . ?
O00G C02Z C030 115.3(15) . . ?
N01Q C02Z C030 123.4(14) . . ?
C01I C030 C02Z 115.6(12) . . ?
C02D C030 C01I 119.5(14) 2_666 . ?
C02D C030 C02Z 124.9(14) 2_666 . ?
C02C C031 C025 115.3(14) 2_756 . ?
C011 C033 C03N 119.9(12) . . ?
C011 C033 C045 121.3(11) . . ?
C03N C033 C045 118.9(12) . . ?
C037 C035 C02V 121.3(15) . . ?
C037 C035 C04A 120.4(17) . . ?
C04A C035 C02V 118.2(13) . . ?
N00U C036 C04W 104.5(14) . . ?
C051 C036 N00U 113.3(16) . . ?
C051 C036 C04W 117.3(16) . . ?
C01R C037 C035 119.2(15) . . ?
C01R C037 C03F 121.6(12) . . ?
C035 C037 C03F 119.1(17) . . ?
C30 C25 C24 117.8(14) 2_757 . ?
C26 C25 C30 126.8(17) 2_757 2_757 ?
C26 C25 C24 115.4(16) 2_757 . ?
N00H C039 C03A 109.9(10) . . ?
N00H C039 C04F 109.7(10) . . ?
C03A C039 C04F 113.8(10) . . ?
C039 C03A C04B 107.1(11) . . ?
C11 C6 C7 120.8(14) . . ?
C11 C6 C5 121.6(13) . . ?
C5 C6 C7 117.5(15) . . ?
C03Y C03C C026 119.3(12) . . ?
C03Y C03C C04K 134.5(14) . . ?
C04K C03C C026 106.1(10) . . ?
C049 C03D S006 114.4(10) . . ?
C04Q C03D S006 121.2(13) . . ?
C04Q C03D C049 124.4(12) . . ?
O00D C03E N00L 121.3(14) . . ?
O00D C03E C01Y 119.0(14) . . ?
N00L C03E C01Y 119.7(11) . . ?
C037 C03F C04J 118.6(13) . . ?
C03T C03F C037 117.8(15) . . ?
C03T C03F C04J 123.6(14) . . ?
O00O C03G N00U 121.9(16) . . ?
O00O C03G C03J 120.5(14) . . ?
N00U C03G C03J 117.4(13) . . ?
O3 C15 N2 119.0(17) . . ?
O3 C15 C10 122.3(14) . . ?
N2 C15 C10 118.6(15) . . ?
O012 C03I N01Q 116.6(16) . . ?
O012 C03I C01S 123.8(14) . . ?
N01Q C03I C01S 119.5(13) . . ?
C03U C03J C03G 118.3(14) . . ?
C04V C03J C03G 121.6(13) . . ?
C04V C03J C03U 120.1(15) . . ?
C8 C7 C6 120.2(15) . . ?
C8 C7 C14 117.4(15) . . ?
C6 C7 C14 122.4(16) . . ?
C01T C03L C04Y 118.0(12) . . ?
C12 C16 N2 125.3(13) . . ?
O4 C16 N2 109.8(17) . . ?
O4 C16 C12 124.9(16) . . ?
C027 C03N C033 119.6(12) . . ?
C03O C03N C027 119.7(12) . . ?
C03O C03N C033 120.7(12) . . ?
C03N C03O C04P 120.8(13) . . ?
C03N C03O C04Y 119.8(14) . . ?
C04P C03O C04Y 119.4(14) . . ?
O1 C13 N1 122.2(17) . . ?
O1 C13 C5 116.0(17) . . ?
N1 C13 C5 121.7(18) . . ?
C02W C03Q C04N 119.4(14) 2_667 2_667 ?
C04L C03Q C02W 123.4(16) . 2_667 ?
C04L C03Q C04N 117.1(15) . 2_667 ?
C049 C03R S004 133.1(10) . . ?
C04K C03R S004 113.5(9) . . ?
C04K C03R C049 113.4(13) . . ?
N1 C14 C7 119.3(15) . . ?
O2 C14 N1 116.6(19) . . ?
O2 C14 C7 124(2) . . ?
C01K C03T S005 113.6(9) . . ?
C03F C03T S005 123.8(13) . . ?
C03F C03T C01K 122.6(12) . . ?
C03J C03U C02W 115.0(13) . 2_667 ?
C03Y C03U C02W 120.9(12) 2_667 2_667 ?
C03Y C03U C03J 124.1(15) 2_667 . ?
C4 C5 C13 124.6(17) . . ?
C6 C5 C4 115.6(15) . . ?
C6 C5 C13 119.7(15) . . ?
C01K C03W C02K 124.9(12) . . ?
C01R C03W C01K 117.8(16) . . ?
C01R C03W C02K 117.2(14) . . ?
C049 C03X C043 118.4(13) . . ?
C04D C03X C043 117.8(12) . . ?
C04D C03X C049 123.7(14) . . ?
C03C C03Y C02I 121.2(13) . . ?
C03U C03Y C02I 117.5(12) 2_667 . ?
C03U C03Y C03C 121.2(14) 2_667 . ?
O5 C27 N3 117.4(16) . 2_757 ?
O5 C27 C18 121.2(16) . 2_757 ?
C18 C27 N3 121.4(17) 2_757 2_757 ?
C02M C040 C04T 109.7(10) . . ?
C24 C23 C29 116.3(18) . . ?
C24 C23 C22 115.5(19) . . ?
C22 C23 C29 128.1(16) . . ?
C19 C20 C21 127.0(18) . . ?
C19 C20 C28 121(2) . . ?
C28 C20 C21 112(2) . . ?
O00P C043 N02E 117.8(16) . . ?
O00P C043 C03X 123.7(12) . . ?
N02E C043 C03X 118.6(14) . . ?
O00V C044 N01N 122.3(18) . . ?
O00V C044 C025 124.0(14) . . ?
C025 C044 N01N 113.7(15) . . ?
O00Z C045 N01A 120.2(13) . . ?
O00Z C045 C033 119.5(13) . . ?
N01A C045 C033 120.3(12) . . ?
C22 C21 C20 113.4(18) . . ?
C17 C18 C19 115.8(17) 2_757 . ?
C27 C18 C19 119.6(19) 2_757 . ?
C27 C18 C17 124.5(15) 2_757 2_757 ?
C03R C049 C03D 109.1(11) . . ?
C03X C049 C03D 115.4(13) . . ?
C03X C049 C03R 135.4(15) . . ?
C04G C04A C035 121.3(13) . . ?
C03A C04B C04I 109.6(13) . . ?
O00I C04C N021 123.0(16) . . ?
O00I C04C C02A 119.5(13) . . ?
N021 C04C C02A 117.5(13) . . ?
C03X C04D C054 124.1(15) . . ?
C03X C04D C056 120.6(12) . . ?
C054 C04D C056 115.3(13) . . ?
C19 C24 C25 121.9(13) . . ?
C19 C24 C23 121.9(18) . . ?
C23 C24 C25 116.2(18) . . ?
C06O C04F C039 110.6(11) . . ?
C04A C04G C02G 117.2(16) . . ?
C04B C04I C05D 103.3(15) . . ?
C04B C04I C07L 134(2) . . ?
C05D C04I C07L 31.5(18) . . ?
N00T C04J C03F 123.6(17) . . ?
O01W C04J N00T 119.0(19) . . ?
O01W C04J C03F 117.4(13) . . ?
C03C C04K S006 130.8(10) . . ?
C03R C04K S006 114.2(9) . . ?
C03R C04K C03C 114.9(12) . . ?
C03Q C04L C04V 117.8(15) . . ?
C05H C04M C055 106.9(17) . . ?
N021 C04N C03Q 120.6(14) . 2_667 ?
O9 C04N N021 116.6(17) . . ?
O9 C04N C03Q 122.9(14) . 2_667 ?
C02M C04O C057 110.5(18) . . ?
O034 C04P N01A 116.8(15) . . ?
O034 C04P C03O 123.4(15) . . ?
C03O C04P N01A 119.7(14) . . ?
C03D C04Q C056 116.7(15) . . ?
C03D C04Q C06D 121.6(13) . . ?
C056 C04Q C06D 121.7(14) . . ?
O7 C29 C23 103(2) . . ?
N4 C29 O7 129.8(19) 2_757 . ?
N4 C29 C23 127(2) 2_757 . ?
C040 C04T C05J 109.3(11) . . ?
C17 C26 S2 112.2(10) . . ?
C25 C26 S2 121.5(15) 2_757 . ?
C25 C26 C17 126.3(15) 2_757 . ?
C04L C04V C03J 122.7(14) . . ?
C06P C04W C036 104(2) . . ?
C03O C04Y C03L 121.1(13) . . ?
O6 C28 N3 108(2) . . ?
O6 C28 C20 132(2) . . ?
C20 C28 N3 121(2) . . ?
C05J C050 C06W 131.1(15) . . ?
C036 C051 C05I 109.6(15) . . ?
C21 C22 C23 124.4(16) . . ?
C29 N4 C30 113(3) 2_757 . ?
C04D C054 C05O 118.9(14) . . ?
C05U C054 C04D 121.8(16) . . ?
C05U C054 C05O 119.2(14) . . ?
N02E C055 C04M 108.5(15) . . ?
N02E C055 C05P 108.3(15) . . ?
C05P C055 C04M 115.5(13) . . ?
C04Q C056 C04D 119.1(13) . . ?
C05X C056 C04D 121.6(13) . . ?
C05X C056 C04Q 119.2(16) . . ?
C04O C057 C05R 110.4(18) . . ?
N010 C058 C059 107.6(15) . . ?
N010 C058 C05E 128(2) . . ?
C059 C058 C05E 106.9(18) . . ?
C05C C059 C058 107.1(19) . . ?
C059 C05C C06Y 110(2) . 2_766 ?
C07L C05D C04I 88(4) . . ?
C55 C05E C058 94(3) . . ?
C066 C05G C06J 104.6(16) . . ?
C04M C05H C05V 105.7(17) . . ?
C051 C05I C06S 110.4(15) . 1_465 ?
C050 C05J C04T 109.4(12) . . ?
N00T C05K C066 108.6(17) . . ?
N00T C05K C07E 111.0(16) . . ?
C066 C05K C07E 112.0(15) . . ?
N00M C05L C071 127.3(17) . . ?
C07G C05L N00M 115(2) 2_666 . ?
C07G C05L C071 113.7(19) 2_666 . ?
C07G C05M C05T 115(2) . . ?
N02E C05O C054 119.2(14) . . ?
O04H C05O N02E 118.4(16) . . ?
O04H C05O C054 122.4(15) . . ?
C068 C05P C055 113.5(17) . . ?
C06I C05Q C06O 108.4(18) . . ?
C06V C05R C057 108.0(18) . . ?
C074 C05S C07O 128(3) . . ?
C07Q C05T C05M 110(2) . . ?
C054 C05U C05W 120.1(15) . . ?
C06G C05V C05H 108.8(17) . . ?
C05X C05W C05U 119.3(15) . . ?
C056 C05X C06T 118.2(14) . . ?
C05W C05X C056 121.9(15) . . ?
C05W C05X C06T 120.0(15) . . ?
C07O C05Z C075 124(2) . . ?
N3 C060 C06E 110.8(16) . . ?
N3 C060 C06H 115(2) . . ?
C06H C060 C06E 124(2) . . ?
C062 C061 C067 118.5(17) . . ?
C07H C062 C061 119(2) . . ?
C07M C063 C06L 157(6) . . ?
C08E C063 C06L 153(10) . . ?
C08E C063 C07M 49(7) . . ?
C05G C066 C05K 111.3(15) . . ?
C069 C067 C061 120.7(17) . . ?
C05P C068 C06M 113.5(18) . . ?
C067 C069 C06F 125.1(18) . . ?
C06Y C06B C35 146.8(18) . . ?
O048 C06D C04Q 120.4(14) . . ?
O048 C06D N7 125.2(18) . . ?
N7 C06D C04Q 114.3(12) . . ?
C06N C06E C060 123(2) . . ?
C060 C06H C08B 130(3) . . ?
C05Q C06I C08F 108(2) . . ?
C06X C06J C05G 103.4(17) 2_756 . ?
N2 C06L C07B 104.5(17) . . ?
C063 C06L N2 99(3) . . ?
C063 C06L C07B 157(4) . . ?
C07U C06M C068 116(2) . . ?
C07A C06N C06E 141(4) . . ?
C04F C06O C05Q 110.6(13) . . ?
C078 C06P C04W 108(2) . . ?
C072 C06S C05I 109.8(16) . 1_645 ?
O05F C06T C05X 119.8(13) . . ?
O05F C06T N7 118.4(15) . . ?
N7 C06T C05X 121.6(12) . . ?
C08X C06V C05R 108.2(19) . . ?
C06J C06X C070 96(2) 2_756 . ?
C05C C06Y C06B 127.2(19) 2_766 . ?
C06U C070 C06X 122(2) . . ?
C07T C072 C06S 117.7(16) . . ?
C05S C074 C07D 125(4) . . ?
N01N C075 C05Z 97.5(15) . . ?
C39 C075 N01N 97(2) . . ?
C39 C075 C05Z 159(2) . . ?
C07R C076 C08N 128(2) . . ?
N01Q C077 C080 99(2) . . ?
N01Q C077 C088 107(2) . . ?
C088 C077 C080 148(3) . . ?
C06P C078 C089 111(2) . . ?
C06N C07A C08J 174(3) . . ?
C08I C07B C06L 113(3) . . ?
C07S C07E C05K 117(2) . . ?
C05M C07G C05L 119(3) . 2_666 ?
C05D C07L C04I 60(4) . . ?
C05D C07L C08O 155(5) . . ?
C08O C07L C04I 107(2) . . ?
C08E C07M C063 30(7) . . ?
C08E C07M C50 128(7) . 2_757 ?
C50 C07M C063 158(6) 2_757 . ?
C05Z C07O C05S 117(2) . . ?
C48 C07Q C05T 118(3) . . ?
C076 C07R C33 119(2) . . ?
C07E C07S C33 113(2) . . ?
C08G C07T C072 118.5(17) . . ?
C06M C07U C40 122(2) . . ?
C08D C07V C08I 138(3) . . ?
C07R C33 C07S 119(2) . . ?
C43 C080 C077 98(4) . . ?
C43 C081 C4AA 141(5) . . ?
C088 C086 C42 130(6) . . ?
C086 C088 C077 134(6) . . ?
C57 C089 C078 113(3) . . ?
C063 C08E C07M 101(10) . . ?
C08C C08F C06I 117(3) . . ?
C07B C08I C07V 119(3) . . ?
C08A C08J C07A 141(4) . . ?
C50 C08Q C88 111(3) . . ?
C06V C08X C63 112.6(19) . . ?
C05E C55 C89 90(3) . 2_766 ?
C075 C39 C08P 130(3) . . ?
C54 C42 C086 113(4) . . ?
C42 C54 C46 145(4) . . ?
C56 C57 C089 113(3) . . ?
C07M C50 C08Q 117(4) 2_757 . ?
C07Q C48 C49 114(3) . . ?
C07Y C40 C07U 114(2) . . ?
C081 C43 C080 112(5) . . ?
C081 C4AA C64 89(4) . . ?
C52 C36 C32 149(5) . . ?
C36 C52 C41 154(5) . . ?
N021 C41 C52 99.0(15) . . ?
C53 C41 N021 109.2(18) . . ?
C53 C41 C52 145(2) . . ?
C36 C32 C38 164(3) . . ?
C45 C53 C41 119(2) . . ?
C53 C45 C31 109(2) . . ?
C06D N7 C34 112.8(16) . . ?
C06T N7 C06D 124.4(14) . . ?
C06T N7 C34 120.4(15) . . ?
N1 C37 C44 88(2) . . ?

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
S001 C015 C01U C01V 178.9(8) . . . . ?
S001 C015 C01U C02J -1.3(15) . . . . ?
S001 C019 C01Z C011 -179.2(8) . . . . ?
S001 C019 C01Z C01G 5.9(18) . . . . ?
S001 C019 C024 S002 177.9(5) . . . . ?
S001 C019 C024 C013 -3.0(12) . . . . ?
S002 C011 C01Z C019 0.3(11) . . . . ?
S002 C011 C01Z C01G 176.0(8) . . . . ?
S002 C011 C033 C03N -173.2(9) . . . . ?
S002 C011 C033 C045 6.7(17) . . . . ?
S003 C02Q C02T S005 178.9(5) . . . . ?
S003 C02Q C02T C01E -1.8(12) . . . 2_666 ?
S004 C026 C02A C02W 179.8(9) . . . . ?
S004 C026 C02A C04C -0.7(17) . . . . ?
S004 C026 C03C C03Y 180.0(9) . . . . ?
S004 C026 C03C C04K -0.4(12) . . . . ?
S004 C03R C049 C03D 178.8(10) . . . . ?
S004 C03R C049 C03X 3(2) . . . . ?
S004 C03R C04K S006 -179.5(6) . . . . ?
S004 C03R C04K C03C -2.9(14) . . . . ?
S006 C03D C049 C03R 0.5(15) . . . . ?
S006 C03D C049 C03X 177.2(10) . . . . ?
S006 C03D C04Q C056 -177.5(11) . . . . ?
S006 C03D C04Q C06D 4(2) . . . . ?
S1 C1 C2 S2 -179.5(5) . . . . ?
S1 C1 C2 C3 2.0(13) . . . . ?
S1 C1 C17 C18 -4(2) . . . 2_757 ?
S1 C1 C17 C26 179.5(9) . . . . ?
S1 C4 C5 C6 178.7(8) . . . . ?
S1 C4 C5 C13 -1.5(15) . . . . ?
O009 C01C C01G C01Z -5.6(18) . . . . ?
O009 C01C C01G C027 169.7(11) . . . . ?
O00C C02I C03Y C03C 2(2) . . . . ?
O00C C02I C03Y C03U -178.7(12) . . . 2_667 ?
O00G C02Z C030 C01I 179.0(10) . . . . ?
O00G C02Z C030 C02D -0.2(17) . . . 2_666 ?
N00H C01C C01G C01Z 174.7(10) . . . . ?
N00H C01C C01G C027 -10.1(15) . . . . ?
N00H C039 C03A C04B -167.5(9) . . . . ?
N00H C039 C04F C06O 56.1(17) . . . . ?
N00L C02M C040 C04T -57.3(16) . . . . ?
N00L C02M C04O C057 167.8(14) . . . . ?
O00O C03G C03J C03U -176.7(12) . . . . ?
O00O C03G C03J C04V 5(2) . . . . ?
O1 C13 C5 C4 -1.3(18) . . . . ?
O1 C13 C5 C6 178.5(11) . . . . ?
O00S C02K C03W C01K 4.1(19) . . . . ?
O00S C02K C03W C01R -176.1(11) . . . . ?
N00T C02V C035 C037 -3.9(19) . . . . ?
N00T C02V C035 C04A 178.1(11) . . . . ?
N00T C05K C066 C05G -57(2) . . . . ?
N00T C05K C07E C07S 60(3) . . . . ?
N00U C02I C03Y C03C -178.7(10) 2_667 . . . ?
N00U C02I C03Y C03U 0.3(18) 2_667 . . 2_667 ?
N00U C036 C04W C06P 168.4(17) . . . . ?
N00U C036 C051 C05I -56(2) . . . . ?
N00U C03G C03J C03U -2.2(19) . . . . ?
N00U C03G C03J C04V 179.5(12) . . . . ?
O00W C02V C035 C037 175.9(12) . . . . ?
O00W C02V C035 C04A -2(2) . . . . ?
N1 C13 C5 C4 179.3(11) . . . . ?
N1 C13 C5 C6 -0.9(18) . . . . ?
C00Y C017 C018 C01M 0.5(15) . . . . ?
C00Y C017 C018 C02P 175.2(10) . . . . ?
C00Y C01S C03I O012 -1.2(19) . . . . ?
C00Y C01S C03I N01Q 176.9(11) . . . . ?
N010 C02K C03W C01K 179.6(11) . . . . ?
N010 C02K C03W C01R -0.6(17) . . . . ?
N010 C058 C059 C05C -164.1(17) . . . . ?
N010 C058 C05E C55 41(3) . . . . ?
C011 S002 C024 C013 -176.5(10) . . . . ?
C011 S002 C024 C019 2.4(8) . . . . ?
C011 C033 C03N C027 -3.4(18) . . . . ?
C011 C033 C03N C03O 177.5(12) . . . . ?
C011 C033 C045 O00Z 0(2) . . . . ?
C011 C033 C045 N01A 176.9(12) . . . . ?
C013 C015 C01U C01V -0.2(16) . . . . ?
C013 C015 C01U C02J 179.6(10) . . . . ?
C015 S001 C019 C01Z -176.9(10) . . . . ?
C015 S001 C019 C024 2.4(8) . . . . ?
C015 C013 C01O C01X 178.4(10) . . . 2_756 ?
C015 C013 C01O C022 1.7(15) . . . 2_756 ?
C015 C013 C024 S002 -179.1(8) . . . . ?
C015 C013 C024 C019 1.9(12) . . . . ?
C015 C01U C01V C022 -1.0(16) . . . 2_756 ?
C015 C01U C01V C025 -178.7(10) . . . . ?
C015 C01U C02J O00B 1.1(19) . . . . ?
C015 C01U C02J N01N 179.6(11) . . . . ?
C3 C12 C11 C10 179.2(10) . . . . ?
C3 C12 C11 C6 -0.7(16) . . . . ?
C3 C12 C16 N2 173.9(11) . . . . ?
C3 C12 C16 O4 -3(2) . . . . ?
C3 C4 C5 C6 -1.3(16) . . . . ?
C3 C4 C5 C13 178.5(11) . . . . ?
C017 C00Y C01S C01I 2.8(17) . . . . ?
C017 C00Y C01S C03I 180.0(10) . . . . ?
C017 C018 C01M C014 -179.4(9) . . . . ?
C017 C018 C01M C01I 0.3(14) . . . . ?
C017 C018 C02P O00E 3.3(17) . . . . ?
C017 C018 C02P N00M -177.1(10) . . . . ?
C019 S001 C015 C013 -1.3(8) . . . . ?
C019 S001 C015 C01U 179.5(10) . . . . ?
C30 C25 C24 C19 179.1(13) 2_757 . . . ?
C30 C25 C24 C23 1.4(17) 2_757 . . . ?
C01C N00H C02S O00F -174.5(11) . . . . ?
C01C N00H C02S C01T 5.2(17) . . . . ?
C01C N00H C039 C03A 120.8(11) . . . . ?
C01C N00H C039 C04F -113.4(11) . . . . ?
C01C C01G C01Z C011 173.6(10) . . . . ?
C01C C01G C01Z C019 -12.0(18) . . . . ?
C01C C01G C027 C01T 8.6(16) . . . . ?
C01C C01G C027 C03N -171.7(11) . . . . ?
N2 C06L C07B C08I 164(3) . . . . ?
C01E C014 C01M C018 178.1(9) . . . . ?
C01E C014 C01M C01I -1.6(15) . . . . ?
C12 C3 C2 S2 0(2) . . . . ?
C12 C3 C2 C1 178.3(11) . . . . ?
C12 C3 C4 S1 -179.7(8) . . . . ?
C12 C3 C4 C5 0.3(16) . . . . ?
C12 C11 C10 C9 -178.5(10) . . . . ?
C12 C11 C10 C15 4.6(16) . . . . ?
C12 C11 C6 C7 177.6(10) . . . . ?
C12 C11 C6 C5 -0.5(16) . . . . ?
C01G C027 C03N C033 -1.2(18) . . . . ?
C01G C027 C03N C03O 177.9(11) . . . . ?
C11 C12 C16 N2 -7.2(18) . . . . ?
C11 C12 C16 O4 175.6(11) . . . . ?
C11 C10 C9 C8 -0.3(16) . . . . ?
C11 C10 C15 O3 177.1(11) . . . . ?
C11 C10 C15 N2 -3.1(16) . . . . ?
C11 C6 C7 C8 2.2(17) . . . . ?
C11 C6 C7 C14 179.5(11) . . . . ?
C11 C6 C5 C4 1.4(16) . . . . ?
C11 C6 C5 C13 -178.4(10) . . . . ?
C01I C01S C03I O012 176.0(12) . . . . ?
C01I C01S C03I N01Q -5.9(18) . . . . ?
C01K C02Q C02T S005 0.2(12) . . . . ?
C01K C02Q C02T C01E 179.5(8) . . . 2_666 ?
C01M C014 C01E C02D 2.0(14) . . . 2_666 ?
C01M C014 C01E C02T -178.2(10) . . . 2_666 ?
C01M C018 C02P O00E 177.8(10) . . . . ?
C01M C018 C02P N00M -2.6(16) . . . . ?
C01M C01I C01S C00Y -1.9(16) . . . . ?
C01M C01I C01S C03I -179.1(10) . . . . ?
C01M C01I C030 C02D 2.9(15) . . . 2_666 ?
C01M C01I C030 C02Z -176.4(10) . . . . ?
N01N C075 C39 C08P -170(3) . . . . ?
C01O C013 C015 S001 -179.3(8) . . . . ?
C01O C013 C015 C01U -0.1(16) . . . . ?
C01O C013 C024 S002 0.0(18) . . . . ?
C01O C013 C024 C019 -179.0(11) . . . . ?
N01Q C02Z C030 C01I -3.5(17) . . . . ?
N01Q C02Z C030 C02D 177.2(11) . . . 2_666 ?
N01Q C077 C080 C43 152(3) . . . . ?
N01Q C077 C088 C086 -32(8) . . . . ?
C01R C02G C02Y O00Q -174.6(12) . . . . ?
C01R C02G C02Y N010 4(2) . . . . ?
C01R C02G C04G C04A -0.2(19) . . . . ?
C01R C037 C03F C03T -1.0(17) . . . . ?
C01R C037 C03F C04J 179.5(12) . . . . ?
C01S C00Y C017 C018 -2.1(16) . . . . ?
C01S C01I C01M C014 -179.9(9) . . . . ?
C01S C01I C01M C018 0.4(15) . . . . ?
C01S C01I C030 C02D -178.0(10) . . . 2_666 ?
C01S C01I C030 C02Z 2.7(15) . . . . ?
C01T C027 C03N C033 178.5(11) . . . . ?
C01T C027 C03N C03O -2.4(18) . . . . ?
C01T C03L C04Y C03O 1(2) . . . . ?
C01U C01V C025 C031 178.5(11) . . . . ?
C01U C01V C025 C044 -5.5(18) . . . . ?
C01V C01U C02J O00B -179.1(12) . . . . ?
C01V C01U C02J N01N -0.6(17) . . . . ?
C01V C025 C031 C02C -0.5(18) . . . 2_756 ?
C01V C025 C044 O00V -173.0(14) . . . . ?
C01V C025 C044 N01N 7.9(19) . . . . ?
C01X N00L C02M C040 123.0(11) . . . . ?
C01X N00L C02M C04O -109.9(14) . . . . ?
C01X N00L C03E O00D 178.2(10) . . . . ?
C01X N00L C03E C01Y -0.7(16) . . . . ?
C01Z C011 C033 C03N 5.3(17) . . . . ?
C01Z C011 C033 C045 -174.7(11) . . . . ?
C01Z C019 C024 S002 -2.7(12) . . . . ?
C01Z C019 C024 C013 176.4(9) . . . . ?
C01Z C01G C027 C01T -176.0(10) . . . . ?
C01Z C01G C027 C03N 3.7(16) . . . . ?
N021 C41 C53 C45 -155.3(17) . . . . ?
C022 C01V C025 C031 0.9(18) 2_756 . . . ?
C022 C01V C025 C044 176.8(12) 2_756 . . . ?
C022 C01Y C02C C031 1.6(18) . . . 2_756 ?
C022 C01Y C03E O00D -178.1(10) . . . . ?
C022 C01Y C03E N00L 0.9(16) . . . . ?
C10 C11 C6 C7 -2.3(15) . . . . ?
C10 C11 C6 C5 179.6(10) . . . . ?
C10 C9 C8 C7 0.1(16) . . . . ?
C024 S002 C011 C01Z -1.5(8) . . . . ?
C024 S002 C011 C033 177.2(10) . . . . ?
C024 C013 C015 S001 0.0(11) . . . . ?
C024 C013 C015 C01U 179.1(10) . . . . ?
C024 C013 C01O C01X -0.6(18) . . . 2_756 ?
C024 C013 C01O C022 -177.3(11) . . . 2_756 ?
C024 C019 C01Z C011 1.5(13) . . . . ?
C024 C019 C01Z C01G -173.4(11) . . . . ?
C026 S004 C03R C049 -176.8(13) . . . . ?
C026 S004 C03R C04K 2.1(10) . . . . ?
C026 C02A C02W C03Q -179.4(12) . . . 2_667 ?
C026 C02A C02W C03U -0.3(18) . . . 2_667 ?
C026 C02A C04C O00I -1(2) . . . . ?
C026 C02A C04C N021 179.9(12) . . . . ?
C026 C03C C03Y C02I 179.7(11) . . . . ?
C026 C03C C03Y C03U 0.6(18) . . . 2_667 ?
C026 C03C C04K S006 177.9(9) . . . . ?
C026 C03C C04K C03R 2.0(14) . . . . ?
C027 C01G C01Z C011 -1.8(15) . . . . ?
C027 C01G C01Z C019 172.7(11) . . . . ?
C027 C01T C02S O00F 172.9(11) . . . . ?
C027 C01T C02S N00H -6.8(18) . . . . ?
C027 C01T C03L C04Y -1(2) . . . . ?
C027 C03N C03O C04P -176.0(14) . . . . ?
C027 C03N C03O C04Y 3(2) . . . . ?
C028 N00M C02P O00E 173.2(12) 2_666 . . . ?
C028 N00M C02P C018 -6.4(17) 2_666 . . . ?
C028 N00M C05L C071 94.6(18) 2_666 . . . ?
C028 N00M C05L C07G -110.0(19) 2_666 . . 2_666 ?
C028 C014 C01E C02D -179.0(10) 2_666 . . 2_666 ?
C028 C014 C01E C02T 0.8(17) 2_666 . . 2_666 ?
C028 C014 C01M C018 -0.9(15) 2_666 . . . ?
C028 C014 C01M C01I 179.3(10) 2_666 . . . ?
N3 C060 C06E C06N -155.8(18) . . . . ?
N3 C060 C06H C08B 46(3) . . . . ?
C02A C026 C03C C03Y -0.7(17) . . . . ?
C02A C026 C03C C04K 178.9(10) . . . . ?
C02C C01Y C022 C01O 179.9(10) . . . 2_756 ?
C02C C01Y C022 C01V -1.8(16) . . . 2_756 ?
C02C C01Y C03E O00D 2.6(16) . . . . ?
C02C C01Y C03E N00L -178.5(10) . . . . ?
C02D S003 C02Q C01K -179.8(10) . . . . ?
C02D S003 C02Q C02T 1.7(8) . . . . ?
N02E C055 C05P C068 54(2) . . . . ?
C9 C10 C15 O3 -0.1(17) . . . . ?
C9 C10 C15 N2 179.7(10) . . . . ?
C9 C8 C7 C6 -1.0(18) . . . . ?
C9 C8 C7 C14 -178.5(11) . . . . ?
C02G C01R C037 C035 -1.7(18) . . . . ?
C02G C01R C037 C03F -179.6(10) . . . . ?
C02G C01R C03W C01K 179.6(10) . . . . ?
C02G C01R C03W C02K -0.2(16) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C19 C20 C28 N3 0(3) . . . . ?
C19 C20 C28 O6 176.6(18) . . . . ?
C02I N00U C036 C04W -111.1(15) 2_667 . . . ?
C02I N00U C036 C051 120.1(14) 2_667 . . . ?
C02I N00U C03G O00O 177.6(12) 2_667 . . . ?
C02I N00U C03G C03J 3.3(18) 2_667 . . . ?
C02J N01N C044 O00V 173.7(15) . . . . ?
C02J N01N C044 C025 -7(2) . . . . ?
C02J N01N C075 C05Z -68.1(19) . . . . ?
C02J N01N C075 C39 96(2) . . . . ?
C02J C01U C01V C022 179.2(11) . . . 2_756 ?
C02J C01U C01V C025 1.6(17) . . . . ?
C02K N010 C02Y O00Q 173.9(12) . . . . ?
C02K N010 C02Y C02G -4.7(19) . . . . ?
C02K N010 C058 C059 120.7(15) . . . . ?
C02K N010 C058 C05E -110.0(19) . . . . ?
C1 S1 C4 C3 1.0(9) . . . . ?
C1 S1 C4 C5 -179.0(9) . . . . ?
C1 C17 C26 S2 -0.8(12) . . . . ?
C1 C17 C26 C25 178.9(11) . . . 2_757 ?
C02M N00L C01X O00A -2.8(15) . . . . ?
C02M N00L C01X C01O 174.1(10) . . . 2_756 ?
C02M N00L C03E O00D 3.5(17) . . . . ?
C02M N00L C03E C01Y -175.5(10) . . . . ?
C02M C040 C04T C05J -166.7(14) . . . . ?
C02M C04O C057 C05R -159.1(16) . . . . ?
C2 S2 C26 C17 0.4(9) . . . . ?
C2 S2 C26 C25 -179.3(11) . . . 2_757 ?
C2 C3 C12 C11 -178.7(11) . . . . ?
C2 C3 C12 C16 0(2) . . . . ?
C2 C3 C4 S1 -0.1(12) . . . . ?
C2 C3 C4 C5 179.9(10) . . . . ?
C2 C1 C17 C18 177.4(12) . . . 2_757 ?
C2 C1 C17 C26 0.9(14) . . . . ?
C02P N00M C05L C071 -83.2(19) . . . . ?
C02P N00M C05L C07G 72(2) . . . 2_666 ?
C02P C018 C01M C014 6.0(15) . . . . ?
C02P C018 C01M C01I -174.2(10) . . . . ?
C02Q S003 C02D C01E -1.1(8) . . . 2_666 ?
C02Q S003 C02D C030 179.6(10) . . . 2_666 ?
C02Q C01K C03T S005 0.8(11) . . . . ?
C02Q C01K C03T C03F -179.7(10) . . . . ?
C02Q C01K C03W C01R 178.8(11) . . . . ?
C02Q C01K C03W C02K -1(2) . . . . ?
C17 C1 C2 S2 -0.7(13) . . . . ?
C17 C1 C2 C3 -179.2(9) . . . . ?
C02S N00H C01C O009 -176.7(11) . . . . ?
C02S N00H C01C C01G 3.1(16) . . . . ?
C02S N00H C039 C03A -64.7(13) . . . . ?
C02S N00H C039 C04F 61.1(14) . . . . ?
C02S C01T C027 C01G -0.1(17) . . . . ?
C02S C01T C027 C03N -179.7(12) . . . . ?
C02S C01T C03L C04Y -179.5(13) . . . . ?
C02T S005 C03T C01K -0.6(9) . . . . ?
C02T S005 C03T C03F 179.9(10) . . . . ?
C8 C7 C14 N1 175.9(11) . . . . ?
C8 C7 C14 O2 -4(2) . . . . ?
C02V N00T C04J O01W 176.8(12) . . . . ?
C02V N00T C04J C03F -4.0(19) . . . . ?
C02V N00T C05K C066 -65.0(19) . . . . ?
C02V N00T C05K C07E 58.5(19) . . . . ?
C02V C035 C037 C01R -177.6(12) . . . . ?
C02V C035 C037 C03F 0.4(18) . . . . ?
C02V C035 C04A C04G 179.1(12) . . . . ?
C02W C02A C04C O00I 178.6(12) . . . . ?
C02W C02A C04C N021 -0.7(19) . . . . ?
C02W C03Q C04L C04V 4(2) 2_667 . . . ?
C4 S1 C1 C2 -1.7(9) . . . . ?
C4 S1 C1 C17 179.7(11) . . . . ?
C4 C3 C12 C11 0.7(16) . . . . ?
C4 C3 C12 C16 179.6(11) . . . . ?
C4 C3 C2 S2 -179.2(10) . . . . ?
C4 C3 C2 C1 -1.1(13) . . . . ?
C02Y N010 C02K O00S 178.6(12) . . . . ?
C02Y N010 C02K C03W 3.1(18) . . . . ?
C02Y N010 C058 C059 -61.8(18) . . . . ?
C02Y N010 C058 C05E 67(2) . . . . ?
C02Y C02G C04G C04A -177.5(12) . . . . ?
C02Z N01Q C03I O012 -176.5(12) . . . . ?
C02Z N01Q C03I C01S 5.2(19) . . . . ?
C02Z N01Q C077 C080 72(2) . . . . ?
C02Z N01Q C077 C088 -90(2) . . . . ?
C030 C01I C01M C014 -0.8(15) . . . . ?
C030 C01I C01M C018 179.5(9) . . . . ?
C030 C01I C01S C00Y 179.0(10) . . . . ?
C030 C01I C01S C03I 1.8(16) . . . . ?
C031 C025 C044 O00V 3(2) . . . . ?
C031 C025 C044 N01N -175.9(11) . . . . ?
C033 C011 C01Z C019 -178.4(10) . . . . ?
C033 C011 C01Z C01G -2.7(16) . . . . ?
C033 C03N C03O C04P 3(2) . . . . ?
C033 C03N C03O C04Y -178.3(13) . . . . ?
C035 C037 C03F C03T -178.9(11) . . . . ?
C035 C037 C03F C04J 1.5(17) . . . . ?
C035 C04A C04G C02G -1.1(19) . . . . ?
C036 N00U C03G O00O 0(2) . . . . ?
C036 N00U C03G C03J -174.2(11) . . . . ?
C036 C04W C06P C078 -165(2) . . . . ?
C036 C051 C05I C06S -170(2) . . . 1_465 ?
C037 C01R C02G C02Y 178.7(13) . . . . ?
C037 C01R C02G C04G 1.6(18) . . . . ?
C037 C01R C03W C01K -0.7(17) . . . . ?
C037 C01R C03W C02K 179.5(11) . . . . ?
C037 C035 C04A C04G 1.1(19) . . . . ?
C037 C03F C03T S005 -179.2(8) . . . . ?
C037 C03F C03T C01K 1.3(17) . . . . ?
C037 C03F C04J N00T 0.4(19) . . . . ?
C037 C03F C04J O01W 179.6(12) . . . . ?
C25 C30 N4 C29 1(3) 2_757 . . 2_757 ?
C039 N00H C01C O009 -2.3(16) . . . . ?
C039 N00H C01C C01G 177.4(9) . . . . ?
C039 N00H C02S O00F 11.4(18) . . . . ?
C039 N00H C02S C01T -168.9(11) . . . . ?
C039 C03A C04B C04I 164.9(9) . . . . ?
C039 C04F C06O C05Q 177.6(16) . . . . ?
C03A C039 C04F C06O 179.6(15) . . . . ?
C03A C04B C04I C05D 169.9(17) . . . . ?
C03A C04B C04I C07L 179.6(13) . . . . ?
C6 C11 C10 C9 1.4(16) . . . . ?
C6 C11 C10 C15 -175.5(10) . . . . ?
C6 C7 C14 N1 -1.5(19) . . . . ?
C6 C7 C14 O2 178.1(13) . . . . ?
C03C C026 C02A C02W 0.5(17) . . . . ?
C03C C026 C02A C04C 180.0(11) . . . . ?
C03D S006 C04K C03C -175.5(12) . . . . ?
C03D S006 C04K C03R 0.5(10) . . . . ?
C03D C04Q C056 C04D 2(2) . . . . ?
C03D C04Q C056 C05X 178.4(15) . . . . ?
C03D C04Q C06D O048 -2(3) . . . . ?
C03D C04Q C06D N7 -177.4(15) . . . . ?
C03E N00L C01X O00A -177.6(10) . . . . ?
C03E N00L C01X C01O -0.8(16) . . . 2_756 ?
C03E N00L C02M C040 -62.2(14) . . . . ?
C03E N00L C02M C04O 64.9(16) . . . . ?
C03E C01Y C022 C01O 0.5(16) . . . 2_756 ?
C03E C01Y C022 C01V 178.9(10) . . . 2_756 ?
C03E C01Y C02C C031 -179.1(11) . . . 2_756 ?
C03G N00U C036 C04W 66.5(17) . . . . ?
C03G N00U C036 C051 -62.4(18) . . . . ?
C03G C03J C03U C02W -178.3(11) . . . 2_667 ?
C03G C03J C03U C03Y -0.1(19) . . . 2_667 ?
C03G C03J C04V C04L -178.6(14) . . . . ?
C15 N2 C16 C12 8.6(19) . . . . ?
C15 N2 C16 O4 -173.9(11) . . . . ?
C15 N2 C06L C063 89(3) . . . . ?
C15 N2 C06L C07B -91.2(19) . . . . ?
C15 C10 C9 C8 176.7(10) . . . . ?
C03I N01Q C02Z O00G 176.8(12) . . . . ?
C03I N01Q C02Z C030 -1(2) . . . . ?
C03I N01Q C077 C080 -110(2) . . . . ?
C03I N01Q C077 C088 88(3) . . . . ?
C7 C6 C5 C4 -176.7(10) . . . . ?
C7 C6 C5 C13 3.5(16) . . . . ?
C03L C01T C027 C01G -178.9(12) . . . . ?
C03L C01T C027 C03N 1.4(18) . . . . ?
C03L C01T C02S O00F -8(2) . . . . ?
C03L C01T C02S N00H 172.1(12) . . . . ?
C16 N2 C15 O3 176.9(11) . . . . ?
C16 N2 C15 C10 -3.0(16) . . . . ?
C16 N2 C06L C063 -94(3) . . . . ?
C16 N2 C06L C07B 85(2) . . . . ?
C16 C12 C11 C10 0.4(16) . . . . ?
C16 C12 C11 C6 -179.5(11) . . . . ?
C03N C033 C045 O00Z 180.0(12) . . . . ?
C03N C033 C045 N01A -3(2) . . . . ?
C03N C03O C04P N01A 2(2) . . . . ?
C03N C03O C04P O034 179.1(17) . . . . ?
C03N C03O C04Y C03L -2(2) . . . . ?
C13 N1 C14 O2 -175.6(12) . . . . ?
C13 N1 C14 C7 4.1(19) . . . . ?
C13 N1 C37 C44 91.1(15) . . . . ?
C03Q C04L C04V C03J -5(2) . . . . ?
C03R S004 C026 C02A 179.7(11) . . . . ?
C03R S004 C026 C03C -0.9(9) . . . . ?
C14 N1 C13 O1 177.7(13) . . . . ?
C14 N1 C13 C5 -2.9(19) . . . . ?
C14 N1 C37 C44 -103.4(15) . . . . ?
C03T S005 C02T C01E -178.9(10) . . . 2_666 ?
C03T S005 C02T C02Q 0.2(9) . . . . ?
C03T C01K C02Q S003 -179.1(8) . . . . ?
C03T C01K C02Q C02T -0.6(13) . . . . ?
C03T C01K C03W C01R 1.1(16) . . . . ?
C03T C01K C03W C02K -179.2(11) . . . . ?
C03T C03F C04J N00T -179.1(12) . . . . ?
C03T C03F C04J O01W 0(2) . . . . ?
C03U C03J C04V C04L 3(2) . . . . ?
C5 C6 C7 C8 -179.7(11) . . . . ?
C5 C6 C7 C14 -2.3(17) . . . . ?
C03W C01K C02Q S003 3.0(18) . . . . ?
C03W C01K C02Q C02T -178.6(11) . . . . ?
C03W C01K C03T S005 179.1(8) . . . . ?
C03W C01K C03T C03F -1.4(17) . . . . ?
C03W C01R C02G C02Y -1.6(19) . . . . ?
C03W C01R C02G C04G -178.7(11) . . . . ?
C03W C01R C037 C035 178.6(10) . . . . ?
C03W C01R C037 C03F 0.7(18) . . . . ?
C03X C04D C054 C05O -2(2) . . . . ?
C03X C04D C054 C05U -178.8(16) . . . . ?
C03X C04D C056 C04Q -4(2) . . . . ?
C03X C04D C056 C05X -179.9(15) . . . . ?
C03Y C03C C04K S006 -3(2) . . . . ?
C03Y C03C C04K C03R -178.4(13) . . . . ?
C27 N3 C28 O6 -176.4(14) 2_757 . . . ?
C27 N3 C28 C20 1(2) 2_757 . . . ?
C27 N3 C060 C06E 108.9(16) 2_757 . . . ?
C27 N3 C060 C06H -105(2) 2_757 . . . ?
C040 C02M C04O C057 -66(2) . . . . ?
C040 C04T C05J C050 -176.7(15) . . . . ?
C20 C19 C18 C17 -177.8(13) . . . 2_757 ?
C20 C19 C18 C27 4(2) . . . 2_757 ?
C20 C19 C24 C25 176.3(13) . . . . ?
C20 C19 C24 C23 -6(2) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C043 N02E C055 C04M 120.7(14) . . . . ?
C043 N02E C055 C05P -113.2(15) . . . . ?
C043 N02E C05O O04H -177.0(16) . . . . ?
C043 N02E C05O C054 3(2) . . . . ?
C043 C03X C049 C03D 176.4(12) . . . . ?
C043 C03X C049 C03R -8(2) . . . . ?
C043 C03X C04D C054 8(2) . . . . ?
C043 C03X C04D C056 -174.5(14) . . . . ?
C044 N01N C02J O00B -177.8(13) . . . . ?
C044 N01N C02J C01U 4(2) . . . . ?
C044 N01N C075 C05Z 107.2(13) . . . . ?
C044 N01N C075 C39 -88(2) . . . . ?
C044 C025 C031 C02C -176.8(12) . . . 2_756 ?
C045 N01A C04P O034 175.2(16) . . . . ?
C045 N01A C04P C03O -7(2) . . . . ?
C045 C033 C03N C027 176.7(11) . . . . ?
C045 C033 C03N C03O -2.4(19) . . . . ?
C21 C20 C28 N3 176.4(13) . . . . ?
C21 C20 C28 O6 -7(3) . . . . ?
C18 C19 C20 C21 -178.2(14) . . . . ?
C18 C19 C20 C28 -2(3) . . . . ?
C18 C19 C24 C25 -1(2) . . . . ?
C18 C19 C24 C23 176.1(11) . . . . ?
C18 C17 C26 S2 -177.8(9) 2_757 . . . ?
C18 C17 C26 C25 1.9(19) 2_757 . . 2_757 ?
O048 C06D N7 C06T 177(2) . . . . ?
O048 C06D N7 C34 14(3) . . . . ?
C049 C03D C04Q C056 0(2) . . . . ?
C049 C03D C04Q C06D -178.5(15) . . . . ?
C049 C03R C04K S006 -0.3(14) . . . . ?
C049 C03R C04K C03C 176.3(10) . . . . ?
C049 C03X C043 O00P -4(2) . . . . ?
C049 C03X C043 N02E 173.9(12) . . . . ?
C049 C03X C04D C054 -174.6(14) . . . . ?
C049 C03X C04D C056 3(2) . . . . ?
C04A C035 C037 C01R 0.3(18) . . . . ?
C04A C035 C037 C03F 178.4(11) . . . . ?
C04B C04I C05D C07L 166(3) . . . . ?
C04C N021 C04N C03Q -1(2) . . . 2_667 ?
C04C N021 C04N O9 178.5(14) . . . . ?
C04C N021 C41 C52 94.2(19) . . . . ?
C04C N021 C41 C53 -64.3(19) . . . . ?
C04C C02A C02W C03Q 1.1(19) . . . 2_667 ?
C04C C02A C02W C03U -179.7(12) . . . 2_667 ?
C04D C03X C043 O00P 173.5(14) . . . . ?
C04D C03X C043 N02E -8(2) . . . . ?
C04D C03X C049 C03D -1(2) . . . . ?
C04D C03X C049 C03R 174.2(15) . . . . ?
C04D C054 C05O N02E -4(3) . . . . ?
C04D C054 C05O O04H 176.1(17) . . . . ?
C04D C054 C05U C05W -3(3) . . . . ?
C04D C056 C05X C05W 0(3) . . . . ?
C04D C056 C05X C06T -179.0(17) . . . . ?
C24 C19 C20 C21 4(3) . . . . ?
C24 C19 C20 C28 -179.8(16) . . . . ?
C24 C19 C18 C17 -0.1(19) . . . 2_757 ?
C24 C19 C18 C27 -178.7(13) . . . 2_757 ?
C24 C23 C29 O7 176.9(11) . . . . ?
C24 C23 C29 N4 -4(2) . . . 2_757 ?
C24 C23 C22 C21 -1(2) . . . . ?
C04F C039 C03A C04B 69.0(14) . . . . ?
C04G C02G C02Y O00Q 3(2) . . . . ?
C04G C02G C02Y N010 -178.8(11) . . . . ?
C04I C05D C07L C08O -63(13) . . . . ?
C04J N00T C02V O00W -174.1(12) . . . . ?
C04J N00T C02V C035 5.7(18) . . . . ?
C04J N00T C05K C066 113.0(15) . . . . ?
C04J N00T C05K C07E -123.6(15) . . . . ?
C04J C03F C03T S005 0.3(17) . . . . ?
C04J C03F C03T C01K -179.1(11) . . . . ?
C04K S006 C03D C049 -0.5(11) . . . . ?
C04K S006 C03D C04Q 176.9(12) . . . . ?
C04K C03C C03Y C02I 0(2) . . . . ?
C04K C03C C03Y C03U -178.9(12) . . . 2_667 ?
C04K C03R C049 C03D -0.1(16) . . . . ?
C04K C03R C049 C03X -175.9(15) . . . . ?
C04M C055 C05P C068 175.7(19) . . . . ?
C04M C05H C05V C06G 179.9(11) . . . . ?
C04N N021 C04C O00I -178.6(14) . . . . ?
C04N N021 C04C C02A 1(2) . . . . ?
C04N N021 C41 C52 -93(2) . . . . ?
C04N N021 C41 C53 108.3(16) . . . . ?
C04N C03Q C04L C04V -177.5(14) 2_667 . . . ?
C04O C02M C040 C04T 178.6(15) . . . . ?
C04O C057 C05R C06V 172.6(18) . . . . ?
C04P N01A C045 O00Z -175.3(14) . . . . ?
C04P N01A C045 C033 8(2) . . . . ?
C04P C03O C04Y C03L 176.8(15) . . . . ?
C04Q C03D C049 C03R -176.9(12) . . . . ?
C04Q C03D C049 C03X 0(2) . . . . ?
C04Q C056 C05X C05W -176.4(17) . . . . ?
C04Q C056 C05X C06T 5(3) . . . . ?
C04Q C06D N7 C06T -8(3) . . . . ?
C04Q C06D N7 C34 -170.3(16) . . . . ?
C29 C23 C24 C19 -176.6(12) . . . . ?
C29 C23 C24 C25 1.1(17) . . . . ?
C29 C23 C22 C21 -179.8(15) . . . . ?
C26 S2 C2 C3 178.2(12) . . . . ?
C26 S2 C2 C1 0.2(9) . . . . ?
C26 C25 C24 C19 1.3(19) 2_757 . . . ?
C26 C25 C24 C23 -176.4(11) 2_757 . . . ?
C04V C03J C03U C02W 0.0(18) . . . 2_667 ?
C04V C03J C03U C03Y 178.2(12) . . . 2_667 ?
C04W C036 C051 C05I -178(2) . . . . ?
C04W C06P C078 C089 168(2) . . . . ?
C04Y C03O C04P N01A -176.9(14) . . . . ?
C04Y C03O C04P O034 0(3) . . . . ?
C28 N3 C060 C06E -73(2) . . . . ?
C28 N3 C060 C06H 74(2) . . . . ?
C28 C20 C21 C22 -177.2(16) . . . . ?
C051 C036 C04W C06P -65(3) . . . . ?
C22 C23 C24 C19 4.9(19) . . . . ?
C22 C23 C24 C25 -177.4(11) . . . . ?
C22 C23 C29 O7 -4.7(19) . . . . ?
C22 C23 C29 N4 174.0(16) . . . 2_757 ?
C054 C04D C056 C04Q 174.4(14) . . . . ?
C054 C04D C056 C05X -2(2) . . . . ?
C054 C05U C05W C05X 1(3) . . . . ?
C055 N02E C043 O00P -1(2) . . . . ?
C055 N02E C043 C03X -179.4(13) . . . . ?
C055 N02E C05O O04H 6(3) . . . . ?
C055 N02E C05O C054 -174.7(15) . . . . ?
C055 C04M C05H C05V 161.5(11) . . . . ?
C055 C05P C068 C06M 178.2(18) . . . . ?
C056 C04D C054 C05O -179.8(15) . . . . ?
C056 C04D C054 C05U 3(2) . . . . ?
C056 C04Q C06D O048 -180.0(18) . . . . ?
C056 C04Q C06D N7 5(3) . . . . ?
C056 C05X C06T O05F 177(2) . . . . ?
C056 C05X C06T N7 -8(3) . . . . ?
C057 C05R C06V C08X -160.1(18) . . . . ?
C058 N010 C02K O00S -4.0(19) . . . . ?
C058 N010 C02K C03W -179.5(12) . . . . ?
C058 N010 C02Y O00Q -3.5(19) . . . . ?
C058 N010 C02Y C02G 177.9(13) . . . . ?
C058 C059 C05C C06Y 166.0(16) . . . 2_766 ?
C058 C05E C55 C89 168(2) . . . 2_766 ?
C059 C058 C05E C55 171(2) . . . . ?
C05E C058 C059 C05C 56(3) . . . . ?
O05F C06T N7 C06D -175(2) . . . . ?
O05F C06T N7 C34 -13(3) . . . . ?
C05H C04M C055 N02E -170.7(11) . . . . ?
C05H C04M C055 C05P 67.5(19) . . . . ?
C05I C06S C072 C07T 170(2) 1_645 . . . ?
C05K N00T C02V O00W 4(2) . . . . ?
C05K N00T C02V C035 -176.3(14) . . . . ?
C05K N00T C04J O01W -1(2) . . . . ?
C05K N00T C04J C03F 178.0(14) . . . . ?
C05K C07E C07S C33 -179(2) . . . . ?
C05L N00M C02P O00E -9.1(19) . . . . ?
C05L N00M C02P C018 171.4(12) . . . . ?
C05M C05T C07Q C48 -180(3) . . . . ?
C05O N02E C043 O00P -178.5(15) . . . . ?
C05O N02E C043 C03X 3(2) . . . . ?
C05O N02E C055 C04M -61.7(18) . . . . ?
C05O N02E C055 C05P 64(2) . . . . ?
C05O C054 C05U C05W -179.7(18) . . . . ?
C05P C068 C06M C07U 72(3) . . . . ?
C05Q C06I C08F C08C 112(3) . . . . ?
C05R C06V C08X C63 165.0(17) . . . . ?
C05T C05M C07G C05L -162(2) . . . 2_666 ?
C05T C07Q C48 C49 170(2) . . . . ?
C05U C054 C05O N02E 173.4(16) . . . . ?
C05U C054 C05O O04H -7(3) . . . . ?
C05U C05W C05X C056 1(3) . . . . ?
C05U C05W C05X C06T 179.6(19) . . . . ?
C05W C05X C06T O05F -2(3) . . . . ?
C05W C05X C06T N7 173(2) . . . . ?
C05X C06T N7 C06D 10(3) . . . . ?
C05X C06T N7 C34 171(2) . . . . ?
C05Z C075 C39 C08P -38(8) . . . . ?
C060 N3 C28 O6 5(2) . . . . ?
C060 N3 C28 C20 -177.4(18) . . . . ?
C060 C06E C06N C07A 157(3) . . . . ?
C061 C067 C069 C06F 179(2) . . . . ?
C062 C061 C067 C069 -178(2) . . . . ?
C063 C06L C07B C08I -17(10) . . . . ?
C066 C05G C06J C06X 180(2) . . . 2_756 ?
C066 C05K C07E C07S -178(2) . . . . ?
C067 C061 C062 C07H 179(2) . . . . ?
C068 C06M C07U C40 176(2) . . . . ?
C06D C04Q C056 C04D -179.7(15) . . . . ?
C06D C04Q C056 C05X -3(3) . . . . ?
C06E C060 C06H C08B -173(2) . . . . ?
C06H C060 C06E C06N 62(3) . . . . ?
C06I C05Q C06O C04F 108(2) . . . . ?
C06J C05G C066 C05K -172.4(17) . . . . ?
C06J C06X C070 C06U 67(4) 2_756 . . . ?
C06L N2 C15 O3 -7(2) . . . . ?
C06L N2 C15 C10 173.5(15) . . . . ?
C06L N2 C16 C12 -167.8(16) . . . . ?
C06L N2 C16 O4 10(2) . . . . ?
C06L C063 C07M C08E 165(24) . . . . ?
C06L C063 C07M C50 169(13) . . . 2_757 ?
C06L C063 C08E C07M -168(20) . . . . ?
C06L C07B C08I C07V 165(3) . . . . ?
C06M C07U C40 C07Y 174(2) . . . . ?
C06O C05Q C06I C08F 177.7(19) . . . . ?
C06P C078 C089 C57 -144(2) . . . . ?
C06S C072 C07T C08G -178(2) . . . . ?
C06W C050 C05J C04T 179.9(18) . . . . ?
C074 C05S C07O C05Z -178(2) . . . . ?
C075 N01N C02J O00B -3(2) . . . . ?
C075 N01N C02J C01U 178.5(16) . . . . ?
C075 N01N C044 O00V -1(2) . . . . ?
C075 N01N C044 C025 178.0(16) . . . . ?
C075 C05Z C07O C05S -178.7(16) . . . . ?
C076 C07R C33 C07S -175(3) . . . . ?
C077 N01Q C02Z O00G -5(2) . . . . ?
C077 N01Q C02Z C030 177.7(16) . . . . ?
C077 N01Q C03I O012 5(2) . . . . ?
C077 N01Q C03I C01S -172.9(16) . . . . ?
C077 C080 C43 C081 -175(4) . . . . ?
C078 C089 C57 C56 -178(2) . . . . ?
C07E C05K C066 C05G 179.9(18) . . . . ?
C07E C07S C33 C07R 179(3) . . . . ?
C07G C05M C05T C07Q -170(2) . . . . ?
C07M C063 C06L N2 176(13) . . . . ?
C07M C063 C06L C07B -2(20) . . . . ?
C07O C05S C074 C07D -168(3) . . . . ?
C07O C05Z C075 N01N -149.2(19) . . . . ?
C07O C05Z C075 C39 79(6) . . . . ?
C080 C077 C088 C086 -176(6) . . . . ?
C086 C42 C54 C46 172(5) . . . . ?
C088 C077 C080 C43 -63(6) . . . . ?
C088 C086 C42 C54 53(9) . . . . ?
C08D C07V C08I C07B -175(4) . . . . ?
C08E C063 C06L N2 -28(29) . . . . ?
C08E C063 C06L C07B 153(23) . . . . ?
C08E C063 C07M C50 4(18) . . . 2_757 ?
C08N C076 C07R C33 171(3) . . . . ?
C42 C086 C088 C077 176(3) . . . . ?
C35 C06B C06Y C05C -83(4) . . . 2_766 ?
C50 C07M C08E C063 -178(8) 2_757 . . . ?
C43 C081 C4AA C64 147(7) . . . . ?
C88 C08Q C50 C07M -168(4) . . . 2_757 ?
C4AA C081 C43 C080 -7(10) . . . . ?
C36 C52 C41 N021 31(10) . . . . ?
C36 C52 C41 C53 174(8) . . . . ?
C52 C36 C32 C38 82(18) . . . . ?
C52 C41 C53 C45 63(4) . . . . ?
C41 N021 C04C O00I -6(2) . . . . ?
C41 N021 C04C C02A 173.0(13) . . . . ?
C41 N021 C04N C03Q -173.1(15) . . . 2_667 ?
C41 N021 C04N O9 6(2) . . . . ?
C41 C53 C45 C31 171.9(17) . . . . ?
C32 C36 C52 C41 177(4) . . . . ?
O8 C30 N4 C29 -176.2(15) . . . 2_757 ?
C37 N1 C13 O1 -16(2) . . . . ?
C37 N1 C13 C5 163.5(16) . . . . ?
C37 N1 C14 O2 20(2) . . . . ?
C37 N1 C14 C7 -160.7(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sf-20181007_sq
_database_code_depnum_ccdc_archive 'CCDC 1960809'
loop_
_audit_author_name
_audit_author_address
'Hui-Jun Zhang'
;Xiamen university
China
;
_audit_update_record             
;
2019-10-22 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_audit_creation_date             2019-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18.5 N2 O4 S1.5)'
_chemical_formula_sum            'C37 N4 O8 S3'
_chemical_formula_weight         724.59
_chemical_absolute_configuration ?
_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'
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      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                   22.0328(10)
_cell_length_b                   21.2168(7)
_cell_length_c                   33.589(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.198(5)
_cell_angle_gamma                90
_cell_volume                     15347.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6340
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      65.8410
_cell_measurement_theta_min      4.0990
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            69097
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.248
_diffrn_reflns_theta_min         3.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    146.00 178.00   1.00  107.00    --  104.28  63.00 -67.00   32
  2  ω    -68.00  32.00   1.00   30.00    --  -38.95  63.00 -67.00  100
  3  ω     60.00 116.00   1.00   30.00    --   38.95 178.00 120.00   56
  4  ω     75.00 142.00   1.00  107.00    --  104.28  63.00 -67.00   67
  5  ω     67.00 177.00   1.00  107.00    --  104.28  30.00  30.00  110
  6  ω     31.00 117.00   1.00  107.00    --  104.28-125.00-180.00   86
  7  ω     38.00 112.00   1.00  107.00    --  104.28 -63.00 155.00   74
  8  ω    -68.00 -41.00   1.00  107.00    --  -94.50  63.00 -67.00   27
  9  ω    -82.00 -17.00   1.00  107.00    --  -94.50 125.00  30.00   65
 10  ω   -107.00 -21.00   1.00   30.00    --  -38.95 -63.00 155.00   86
 11  ω   -170.00-101.00   1.00  107.00    --  -94.50 -63.00 155.00   69
 12  ω   -171.00 -70.00   1.00  107.00    --  -94.50-125.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0074161000
_diffrn_orient_matrix_UB_12      0.0380966000
_diffrn_orient_matrix_UB_13      0.0397578000
_diffrn_orient_matrix_UB_21      0.0537706000
_diffrn_orient_matrix_UB_22      0.0374296000
_diffrn_orient_matrix_UB_23      -0.0114358000
_diffrn_orient_matrix_UB_31      -0.0466555000
_diffrn_orient_matrix_UB_32      0.0492323000
_diffrn_orient_matrix_UB_33      -0.0220537000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                22016
_reflns_number_total             45162
_reflns_odcompleteness_completeness 96.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         45162
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.2265
_refine_ls_R_factor_gt           0.1541
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+51.1254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3571
_refine_ls_wR_factor_ref         0.4070
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(4)
 0.45(4)
2. Restrained distances
 C3-C2
 1.65 with sigma of 0.001
 N4-C33
 1.47 with sigma of 0.001
 C1A-S2A
 1.728 with sigma of 0.02
 C1A-C2A
 1.329 with sigma of 0.02
 C5A-C1A
 1.47 with sigma of 0.02
 S2A-C1A
 1.75 with sigma of 0.001
 S2A-C4A
 1.75 with sigma of 0.001
 C14A-C5A
 1.384 with sigma of 0.005
 C13A-C14A
 1.522 with sigma of 0.005
 C12A-C13A
 1.383 with sigma of 0.005
 C12A-C7A
 1.337 with sigma of 0.005
 C7A-C6A
 1.605 with sigma of 0.005
 C9A-C8A
 1.414 with sigma of 0.005
 C10A-C9A
 1.477 with sigma of 0.02
 C11A-C10A
 1.272 with sigma of 0.005
 C11A-C12A
 1.584 with sigma of 0.001
 C15A-C13A
 1.315 with sigma of 0.02
 C16A-N1A
 1.237 with sigma of 0.02
 N1A-C19A
 1.5 with sigma of 0.02
 C8A-C7A
 1.4 with sigma of 0.02
 C18A-C8A
 1.38 with sigma of 0.02
 C18A-N2A
 1.47 with sigma of 0.02
 N2A-C17A
 1.32 with sigma of 0.02
 C17A-C6A
 1.552 with sigma of 0.005
 C33A-N4A
 1.423 with sigma of 0.001
 C34A-N4A
 1.473 with sigma of 0.001
 C34A-O7A
 1.49 with sigma of 0.001
 O8A-C33A
 1.3 with sigma of 0.005
 O6A-C31A
 1.3 with sigma of 0.005
 C31A-N3A
 1.487 with sigma of 0.002
 C26A-C25A
 1.45 with sigma of 0.02
 O5A-C32A
 1.38 with sigma of 0.005
 C32A-C27A
 1.373 with sigma of 0.001
 C29A-C31A
 1.458 with sigma of 0.001
 C32A-C28A
 2.59 with sigma of 0.001
 N3A-C32A
 1.51 with sigma of 0.001
 C23A-C28A
 1.44 with sigma of 0.001
 O1A-C16A
 1.2 with sigma of 0.001
 C32A-O5A
 1.132 with sigma of 0.001
 C24-O6
 2.183 with sigma of 0.001
 O5A-C27A
 2.183 with sigma of 0.001
 N3A-O5A
 2.318 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C00N) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C30) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(N4) \\sim Ueq: with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C33) \\sim Ueq: with sigma of 0.0008 and sigma for terminal atoms of
0.0016
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C3A) \\sim Ueq, Uanis(C05V) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C18A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.002
Uanis(C15A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C8A) \\sim Ueq, Uanis(C10A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.005
Uanis(N2A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.005
Uanis(C21A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.005
Uanis(C21A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.003
Uanis(O2A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C11A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Uiso: C4A(0.2) N3A(0.2) N4A(0.2) C32A(0.1) O5A(0.2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.32282(16) -0.11220(17) 0.48902(15) 0.0940(12) Uani 1 1 d . . . . .
S1 S 0.45647(17) 0.00220(18) 0.50585(16) 0.0989(13) Uani 1 1 d . . . . .
S1A S 0.16838(15) -0.02527(16) 0.48449(16) 0.1022(15) Uani 1 1 d . . . . .
S2 S 0.40722(19) -0.0750(2) 0.61188(15) 0.1024(13) Uani 1 1 d . . . . .
S2A S 0.14204(18) -0.0972(2) 0.59762(15) 0.1100(14) Uani 1 1 d D . . . .
S3A S 0.03716(15) -0.13551(17) 0.48010(18) 0.1131(17) Uani 1 1 d . . . . .
C11 C 0.6259(6) 0.1622(6) 0.5739(5) 0.078(4) Uani 1 1 d . . . . .
C2 C 0.4318(5) -0.0387(6) 0.5424(4) 0.081(4) Uani 1 1 d D U . . .
C3 C 0.3695(5) -0.0839(5) 0.5331(4) 0.068(3) Uani 1 1 d D U . . .
O7 O 0.3497(5) -0.1550(6) 0.6455(4) 0.137(5) Uani 1 1 d . . . . .
C9A C 0.3932(6) 0.1354(6) 0.6138(5) 0.078(4) Uani 1 1 d D . . . .
O8A O 0.0852(6) -0.1732(8) 0.6401(4) 0.184(8) Uani 1 1 d D . . . .
C22 C 0.2848(6) -0.1578(6) 0.5170(4) 0.074(3) Uani 1 1 d . U . . .
C00N C 0.2325(6) -0.1935(6) 0.5027(4) 0.069(3) Uani 1 1 d . U . . .
C14A C 0.2256(7) 0.0065(8) 0.5220(5) 0.117(6) Uani 1 1 d D U . . .
C11A C 0.3589(5) 0.1237(5) 0.5371(4) 0.066(3) Uani 1 1 d D U . . .
C14 C 0.4986(5) 0.0380(6) 0.5479(4) 0.067(3) Uani 1 1 d . U . . .
C23 C 0.2047(7) -0.2291(8) 0.5300(5) 0.094(4) Uani 1 1 d . U . . .
C13 C 0.5491(6) 0.0870(4) 0.5428(5) 0.075(4) Uani 1 1 d . . . . .
C13A C 0.2718(4) 0.0536(5) 0.5108(4) 0.110(6) Uani 1 1 d D U . . .
C7 C 0.5782(6) 0.0946(7) 0.6168(6) 0.093(5) Uani 1 1 d . . . . .
C4 C 0.3641(6) -0.1046(7) 0.5664(4) 0.084(4) Uani 1 1 d . U . . .
C2A C 0.1398(7) -0.0628(7) 0.5227(5) 0.108(5) Uani 1 1 d D U . . .
C21A C 0.0274(6) -0.1753(11) 0.5578(6) 0.132(7) Uani 1 1 d . U . . .
C7A C 0.3138(5) 0.0629(6) 0.5860(4) 0.070(4) Uani 1 1 d D . . . .
C29A C -0.0423(6) -0.2180(7) 0.4985(4) 0.094(4) Uani 1 1 d D U . . .
C12 C 0.5804(5) 0.1079(7) 0.5788(5) 0.076(4) Uani 1 1 d . . . . .
C30A C 0.0078(5) -0.1844(8) 0.5148(5) 0.087(4) Uani 1 1 d . U . . .
C17A C 0.2564(9) -0.0024(9) 0.6378(4) 0.123(7) Uani 1 1 d D . . . .
O4 O 0.4872(4) -0.0174(5) 0.6674(4) 0.104(3) Uani 1 1 d . . . . .
C4A C 0.0776(8) -0.1229(14) 0.5614(7) 0.200 Uiso 1 1 d D U . . .
C24 C 0.1406(7) -0.2560(8) 0.5084(4) 0.105(5) Uani 1 1 d D U . . .
C29 C 0.2819(7) -0.1842(8) 0.5903(5) 0.089(4) Uani 1 1 d . U . . .
O4A O 0.2299(4) -0.0444(5) 0.6458(3) 0.095(3) Uani 1 1 d . . . . .
C1 C 0.4433(6) -0.0281(7) 0.5831(4) 0.073(3) Uani 1 1 d . U . . .
C6A C 0.2625(6) 0.0138(6) 0.5942(4) 0.126(8) Uani 1 1 d D . . . .
C16 C 0.6291(8) 0.1775(8) 0.5367(6) 0.094(5) Uani 1 1 d . U . . .
C12A C 0.3092(4) 0.0750(4) 0.5467(4) 0.073(4) Uani 1 1 d D . . . .
C28 C 0.2292(8) -0.2224(9) 0.5732(5) 0.105(5) Uani 1 1 d . U . . .
C21 C 0.3088(5) -0.1491(6) 0.5627(4) 0.076(4) Uani 1 1 d . . . . .
C32 C 0.2953(5) -0.1831(7) 0.6283(5) 0.080(4) Uani 1 1 d . . . . .
O6 O 0.0716(4) -0.2877(5) 0.4556(4) 0.122(4) Uani 1 1 d D . . . .
C23A C -0.0404(7) -0.2649(9) 0.5734(4) 0.108(6) Uani 1 1 d D U . . .
C18A C 0.3596(19) 0.075(2) 0.6606(10) 0.36(3) Uani 1 1 d D U . . .
C1A C 0.1743(6) -0.0521(6) 0.5636(4) 0.127(6) Uani 1 1 d D U . . .
C8A C 0.3500(8) 0.0881(7) 0.6171(6) 0.148(8) Uani 1 1 d D U . . .
C9 C 0.6486(7) 0.1714(7) 0.6502(8) 0.132(8) Uani 1 1 d . . . . .
O3A O 0.3877(4) 0.0995(4) 0.6924(4) 0.101(4) Uani 1 1 d . . . . .
O3 O 0.6381(7) 0.1199(6) 0.7237(4) 0.125(4) Uani 1 1 d . . . . .
C5 C 0.4940(5) 0.0197(6) 0.5873(3) 0.060(3) Uani 1 1 d . U . . .
N4 N 0.2759(7) -0.2234(7) 0.6581(5) 0.109(4) Uani 1 1 d D U . . .
O5 O 0.2297(5) -0.1655(7) 0.4350(4) 0.127(4) Uani 1 1 d . . . . .
C18 C 0.6065(7) 0.0998(8) 0.6934(9) 0.121(8) Uani 1 1 d . . . . .
C26A C -0.1194(7) -0.3581(7) 0.5468(6) 0.099(5) Uani 1 1 d D U . . .
C30 C 0.2112(5) -0.1958(6) 0.4586(4) 0.063(3) Uani 1 1 d . U . . .
C17 C 0.5265(7) 0.0230(8) 0.6636(5) 0.090(4) Uani 1 1 d . U . . .
N3A N -0.1132(9) -0.2927(7) 0.4402(5) 0.200 Uiso 1 1 d D U . . .
C25A C -0.1022(5) -0.3520(7) 0.5892(6) 0.106(6) Uani 1 1 d D . . . .
C34 C 0.1410(7) -0.2323(7) 0.4025(7) 0.118(7) Uani 1 1 d . . . . .
C8 C 0.6072(7) 0.1213(9) 0.6543(5) 0.093(5) Uani 1 1 d . . . . .
C31A C -0.0706(7) -0.2407(8) 0.4579(4) 0.123(7) Uani 1 1 d D . . . .
C22A C 0.0172(5) -0.2128(5) 0.5818(5) 0.073(4) Uani 1 1 d . . . . .
O6A O -0.0559(4) -0.2005(5) 0.4333(4) 0.133(6) Uani 1 1 d D . . . .
N3 N 0.1538(6) -0.2303(6) 0.4415(4) 0.085(3) Uani 1 1 d . U . . .
C33A C 0.0351(5) -0.2072(6) 0.6254(5) 0.085(4) Uani 1 1 d D . . . .
N2A N 0.3069(6) 0.0280(7) 0.6622(7) 0.143(6) Uani 1 1 d D U . . .
C28A C -0.0630(4) -0.2702(6) 0.5301(4) 0.088(4) Uani 1 1 d D U . . .
C26 C 0.1431(6) -0.3000(7) 0.5790(5) 0.085(4) Uani 1 1 d . U . . .
C6 C 0.5272(7) 0.0425(8) 0.6194(5) 0.091(4) Uani 1 1 d . U . . .
C3A C 0.0928(6) -0.1065(7) 0.5209(4) 0.075(3) Uani 1 1 d . U . . .
C27 C 0.2044(7) -0.2590(10) 0.5984(6) 0.120(6) Uani 1 1 d . . . . .
C31 C 0.1161(8) -0.2608(8) 0.4690(5) 0.095(4) Uani 1 1 d . U . . .
N2 N 0.5599(6) 0.0522(7) 0.6962(4) 0.100(4) Uani 1 1 d . U . . .
O7A O -0.0355(6) -0.2945(9) 0.6820(4) 0.199(9) Uani 1 1 d D . . . .
C5A C 0.2250(5) -0.0015(6) 0.5633(4) 0.078(4) Uani 1 1 d D . . . .
C03V C 0.3789(11) -0.0327(11) 0.7266(7) 0.134(7) Uani 1 1 d . . . . .
O8 O 0.1985(9) -0.3009(9) 0.6604(6) 0.213(9) Uani 1 1 d . . . . .
C20A C 0.3251(18) 0.0021(12) 0.7066(7) 0.198(15) Uani 1 1 d . . . . .
C34A C -0.0386(5) -0.2850(6) 0.6377(4) 0.072(3) Uani 1 1 d D U . . .
C05D C 0.3597(14) -0.0685(17) 0.7659(7) 0.224(16) Uani 1 1 d . . . . .
C05K C 0.2981(7) 0.0618(10) 0.7440(8) 0.179(13) Uani 1 1 d . . . . .
C05V C 0.6228(14) 0.0102(15) 0.7676(9) 0.196(11) Uani 1 1 d . U . . .
C20 C 0.5554(7) 0.0327(10) 0.7359(7) 0.143(9) Uani 1 1 d . . . . .
C35 C 0.2968(7) -0.2260(12) 0.6991(7) 0.140(8) Uani 1 1 d . . . . .
N1 N 0.6036(6) 0.1574(6) 0.5041(5) 0.097(4) Uani 1 1 d . . . . .
O2 O 0.5276(5) 0.0785(6) 0.4693(4) 0.116(4) Uani 1 1 d . U . . .
C19 C 0.5979(4) 0.1696(6) 0.4585(5) 0.079(4) Uani 1 1 d . . . . .
C15 C 0.5519(6) 0.1010(7) 0.5045(5) 0.081(4) Uani 1 1 d . U . . .
C24A C -0.0531(5) -0.2890(7) 0.6008(7) 0.085(5) Uani 1 1 d . . . . .
C25 C 0.1265(8) -0.2993(9) 0.5406(6) 0.110(5) Uani 1 1 d . U . . .
C16A C 0.3614(4) 0.1353(5) 0.4981(6) 0.103(6) Uani 1 1 d D . . . .
O2A O 0.2370(5) 0.0525(5) 0.4447(3) 0.093(3) Uani 1 1 d . U . . .
N1A N 0.3187(7) 0.1179(5) 0.4641(5) 0.109(5) Uani 1 1 d D . . . .
C15A C 0.2687(6) 0.0681(7) 0.4735(4) 0.075(4) Uani 1 1 d D U . . .
O1A O 0.4024(4) 0.1667(6) 0.4898(5) 0.163(7) Uani 1 1 d D . . . .
C10A C 0.3913(7) 0.1421(7) 0.5710(4) 0.118(6) Uani 1 1 d D U . . .
N4A N 0.0165(7) -0.2467(8) 0.6549(4) 0.200 Uiso 1 1 d D U . . .
C19A C 0.3090(7) 0.1232(9) 0.4181(6) 0.116(6) Uani 1 1 d D . . . .
C33 C 0.2177(9) -0.2589(13) 0.6459(10) 0.193(10) Uani 1 1 d D U . . .
C10 C 0.6516(9) 0.1856(10) 0.6058(6) 0.118(6) Uani 1 1 d . U . . .
O1 O 0.6661(6) 0.2184(6) 0.5246(5) 0.159(6) Uani 1 1 d . . . . .
C27A C -0.1004(8) -0.3232(10) 0.5116(4) 0.158(8) Uani 1 1 d D U . . .
C32A C -0.1247(6) -0.3393(5) 0.4718(3) 0.100 Uiso 1 1 d D U . . .
O5A O -0.1679(6) -0.3704(7) 0.4640(4) 0.200 Uiso 1 1 d D 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
S3 C3 1.722(12) . ?
S3 C22 1.690(14) . ?
S1 C2 1.684(13) . ?
S1 C14 1.696(13) . ?
S1A C14A 1.720(15) . ?
S1A C2A 1.737(16) . ?
S2 C4 1.737(15) . ?
S2 C1 1.697(14) . ?
S2A C4A 1.7507(13) . ?
S2A C1A 1.7513(13) . ?
S3A C30A 1.782(15) . ?
S3A C3A 1.745(14) . ?
C11 C12 1.557(19) . ?
C11 C16 1.31(2) . ?
C11 C10 1.21(2) . ?
C2 C3 1.6495(13) . ?
C2 C1 1.356(17) . ?
C3 C4 1.232(17) . ?
O7 C32 1.355(15) . ?
C9A C8A 1.401(6) . ?
C9A C10A 1.439(16) . ?
O8A C33A 1.323(6) . ?
C22 C00N 1.377(17) . ?
C22 C21 1.523(19) . ?
C00N C23 1.422(19) . ?
C00N C30 1.457(16) . ?
C14A C13A 1.529(6) . ?
C14A C5A 1.403(6) . ?
C11A C12A 1.5848(13) . ?
C11A C16A 1.346(18) . ?
C11A C10A 1.270(6) . ?
C14 C13 1.558(16) . ?
C14 C5 1.404(16) . ?
C23 C24 1.555(19) . ?
C23 C28 1.44(2) . ?
C13 C12 1.335(19) . ?
C13 C15 1.333(19) . ?
C13A C12A 1.383(6) . ?
C13A C15A 1.280(15) . ?
C7 C12 1.32(2) . ?
C7 C8 1.41(2) . ?
C7 C6 1.59(2) . ?
C4 C21 1.525(19) . ?
C2A C1A 1.442(17) . ?
C2A C3A 1.383(17) . ?
C21A C30A 1.43(2) . ?
C21A C4A 1.55(3) . ?
C21A C22A 1.187(19) . ?
C7A C6A 1.602(6) . ?
C7A C12A 1.328(6) . ?
C7A C8A 1.290(17) . ?
C29A C30A 1.331(16) . ?
C29A C31A 1.4574(13) . ?
C29A C28A 1.66(2) . ?
C17A O4A 1.129(19) . ?
C17A C6A 1.540(6) . ?
C17A N2A 1.391(18) . ?
O4 C17 1.245(17) . ?
C4A C3A 1.51(3) . ?
C24 C31 1.323(18) . ?
C24 C25 1.50(2) . ?
C29 C28 1.43(2) . ?
C29 C21 1.415(19) . ?
C29 C32 1.248(19) . ?
C1 C5 1.494(17) . ?
C6A C5A 1.224(17) . ?
C16 N1 1.20(2) . ?
C16 O1 1.31(2) . ?
C28 C27 1.35(2) . ?
C32 N4 1.447(19) . ?
O6 C31 1.143(17) . ?
C23A C22A 1.66(2) . ?
C23A C28A 1.4392(13) . ?
C23A C24A 1.14(2) . ?
C18A C8A 1.46(2) . ?
C18A O3A 1.23(3) . ?
C18A N2A 1.54(2) . ?
C1A C5A 1.551(13) . ?
C9 C8 1.43(2) . ?
C9 C10 1.54(3) . ?
O3 C18 1.18(2) . ?
C5 C6 1.263(18) . ?
N4 C35 1.36(2) . ?
N4 C33 1.4700(13) . ?
O5 C30 1.160(15) . ?
C18 C8 1.39(3) . ?
C18 N2 1.46(2) . ?
C26A C25A 1.400(18) . ?
C26A C27A 1.53(2) . ?
C30 N3 1.470(16) . ?
C17 C6 1.54(2) . ?
C17 N2 1.336(19) . ?
N3A C31A 1.487(3) . ?
N3A C32A 1.5104(13) . ?
C25A C24A 1.712(18) . ?
C34 N3 1.28(2) . ?
C31A O6A 1.278(6) . ?
C22A C33A 1.440(19) . ?
N3 C31 1.511(19) . ?
C33A N4A 1.4231(13) . ?
N2A C20A 1.56(3) . ?
C28A C27A 1.453(17) . ?
C26 C27 1.62(2) . ?
C26 C25 1.26(2) . ?
C27 C33 1.56(3) . ?
N2 C20 1.42(2) . ?
O7A C34A 1.4888(13) . ?
C03V C20A 1.44(4) . ?
C03V C05D 1.65(3) . ?
O8 C33 1.14(3) . ?
C20A C05K 1.96(4) . ?
C34A C24A 1.22(2) . ?
C34A N4A 1.4728(13) . ?
C05V C20 1.70(3) . ?
N1 C19 1.530(19) . ?
N1 C15 1.65(2) . ?
O2 C15 1.284(17) . ?
C16A N1A 1.368(16) . ?
C16A O1A 1.2018(13) . ?
O2A C15A 1.115(15) . ?
N1A C15A 1.603(18) . ?
N1A C19A 1.519(17) . ?
C27A C32A 1.3745(13) . ?
C32A O5A 1.1428(13) . ?

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
C22 S3 C3 89.8(6) . . ?
C2 S1 C14 80.1(6) . . ?
C14A S1A C2A 87.9(7) . . ?
C1 S2 C4 86.9(7) . . ?
C4A S2A C1A 95.7(12) . . ?
C3A S3A C30A 89.0(7) . . ?
C16 C11 C12 116.7(15) . . ?
C10 C11 C12 113.7(17) . . ?
C10 C11 C16 129.5(18) . . ?
C3 C2 S1 123.0(9) . . ?
C1 C2 S1 129.0(9) . . ?
C1 C2 C3 105.0(10) . . ?
C2 C3 S3 133.5(9) . . ?
C4 C3 S3 120.1(10) . . ?
C4 C3 C2 105.7(11) . . ?
C8A C9A C10A 105.8(14) . . ?
C00N C22 S3 126.6(11) . . ?
C00N C22 C21 120.3(12) . . ?
C21 C22 S3 112.6(9) . . ?
C22 C00N C23 120.6(13) . . ?
C22 C00N C30 116.1(11) . . ?
C23 C00N C30 123.1(12) . . ?
C13A C14A S1A 120.0(10) . . ?
C5A C14A S1A 121.2(8) . . ?
C5A C14A C13A 117.9(12) . . ?
C16A C11A C12A 119.3(10) . . ?
C10A C11A C12A 107.6(13) . . ?
C10A C11A C16A 133.1(12) . . ?
C13 C14 S1 119.1(10) . . ?
C5 C14 S1 121.6(10) . . ?
C5 C14 C13 118.9(11) . . ?
C00N C23 C24 111.6(13) . . ?
C00N C23 C28 118.3(14) . . ?
C28 C23 C24 127.9(14) . . ?
C12 C13 C14 111.6(12) . . ?
C15 C13 C14 115.7(14) . . ?
C15 C13 C12 132.7(13) . . ?
C12A C13A C14A 107.8(11) . . ?
C15A C13A C14A 119.7(12) . . ?
C15A C13A C12A 132.3(12) . . ?
C12 C7 C8 132.7(17) . . ?
C12 C7 C6 111.8(14) . . ?
C8 C7 C6 115.2(16) . . ?
C3 C4 S2 122.0(12) . . ?
C3 C4 C21 112.0(12) . . ?
C21 C4 S2 125.1(11) . . ?
C1A C2A S1A 115.6(8) . . ?
C3A C2A S1A 131.3(13) . . ?
C3A C2A C1A 112.8(13) . . ?
C30A C21A C4A 103.6(13) . . ?
C22A C21A C30A 122(2) . . ?
C22A C21A C4A 131(2) . . ?
C12A C7A C6A 112.9(10) . . ?
C8A C7A C6A 118.0(12) . . ?
C8A C7A C12A 129.0(14) . . ?
C30A C29A C31A 135.8(14) . . ?
C30A C29A C28A 114.2(13) . . ?
C31A C29A C28A 104.8(10) . . ?
C13 C12 C11 111.8(14) . . ?
C7 C12 C11 114.6(14) . . ?
C7 C12 C13 133.4(15) . . ?
C21A C30A S3A 120.5(11) . . ?
C29A C30A S3A 115.2(12) . . ?
C29A C30A C21A 122.4(14) . . ?
O4A C17A C6A 123.7(16) . . ?
O4A C17A N2A 128.1(15) . . ?
N2A C17A C6A 103.7(17) . . ?
C21A C4A S2A 137(2) . . ?
C3A C4A S2A 104.7(14) . . ?
C3A C4A C21A 112.6(13) . . ?
C31 C24 C23 129.3(16) . . ?
C31 C24 C25 124.9(14) . . ?
C25 C24 C23 101.1(12) . . ?
C21 C29 C28 116.8(15) . . ?
C32 C29 C28 114.7(15) . . ?
C32 C29 C21 128.3(15) . . ?
C2 C1 S2 117.9(10) . . ?
C2 C1 C5 100.5(10) . . ?
C5 C1 S2 140.9(10) . . ?
C17A C6A C7A 121.0(13) . . ?
C5A C6A C7A 113.7(11) . . ?
C5A C6A C17A 124.6(14) . . ?
C11 C16 O1 128.5(18) . . ?
N1 C16 C11 132.5(18) . . ?
N1 C16 O1 98.9(17) . . ?
C13A C12A C11A 110.3(9) . . ?
C7A C12A C11A 114.6(10) . . ?
C7A C12A C13A 135.0(10) . . ?
C29 C28 C23 123.9(16) . . ?
C27 C28 C23 117.5(17) . . ?
C27 C28 C29 118.3(16) . . ?
C22 C21 C4 105.0(10) . . ?
C29 C21 C22 119.4(13) . . ?
C29 C21 C4 135.3(14) . . ?
O7 C32 N4 109.1(13) . . ?
C29 C32 O7 116.2(14) . . ?
C29 C32 N4 131.0(14) . . ?
C28A C23A C22A 108.1(14) . . ?
C24A C23A C22A 118.2(14) . . ?
C24A C23A C28A 134(2) . . ?
C8A C18A N2A 102(2) . . ?
O3A C18A C8A 137(3) . . ?
O3A C18A N2A 119(2) . . ?
C2A C1A S2A 109.3(10) . . ?
C2A C1A C5A 109.8(8) . . ?
C5A C1A S2A 140.8(12) . . ?
C9A C8A C18A 104.8(17) . . ?
C7A C8A C9A 123.3(17) . . ?
C7A C8A C18A 131.9(17) . . ?
C8 C9 C10 113.5(19) . . ?
C14 C5 C1 107.6(10) . . ?
C6 C5 C14 123.7(13) . . ?
C6 C5 C1 128.7(13) . . ?
C32 N4 C33 118.6(18) . . ?
C35 N4 C32 129.8(16) . . ?
C35 N4 C33 110.4(19) . . ?
O3 C18 C8 124.7(19) . . ?
O3 C18 N2 119(2) . . ?
C8 C18 N2 115.9(18) . . ?
C25A C26A C27A 133.1(14) . . ?
C00N C30 N3 118.7(11) . . ?
O5 C30 C00N 126.4(13) . . ?
O5 C30 N3 113.9(12) . . ?
O4 C17 C6 115.6(14) . . ?
O4 C17 N2 120.5(15) . . ?
N2 C17 C6 123.4(15) . . ?
C31A N3A C32A 112.9(12) . . ?
C26A C25A C24A 109.1(15) . . ?
C7 C8 C9 113.2(16) . . ?
C18 C8 C7 128.2(18) . . ?
C18 C8 C9 118.0(18) . . ?
C29A C31A N3A 136.8(14) . . ?
O6A C31A C29A 105.5(13) . . ?
O6A C31A N3A 117.5(10) . . ?
C21A C22A C23A 125.4(16) . . ?
C21A C22A C33A 125.7(17) . . ?
C33A C22A C23A 105.2(11) . . ?
C30 N3 C31 120.8(12) . . ?
C34 N3 C30 113.7(12) . . ?
C34 N3 C31 125.5(13) . . ?
O8A C33A C22A 116.9(12) . . ?
O8A C33A N4A 113.7(11) . . ?
N4A C33A C22A 127.0(10) . . ?
C17A N2A C18A 143(2) . . ?
C17A N2A C20A 114.3(18) . . ?
C18A N2A C20A 103(2) . . ?
C23A C28A C29A 120.6(12) . . ?
C23A C28A C27A 122.5(15) . . ?
C27A C28A C29A 116.7(10) . . ?
C25 C26 C27 116.1(15) . . ?
C5 C6 C7 120.5(14) . . ?
C5 C6 C17 126.7(15) . . ?
C17 C6 C7 112.8(14) . . ?
C2A C3A S3A 131.8(12) . . ?
C2A C3A C4A 114.9(13) . . ?
C4A C3A S3A 112.0(8) . . ?
C28 C27 C26 117.9(17) . . ?
C28 C27 C33 129.1(17) . . ?
C33 C27 C26 111.8(14) . . ?
C24 C31 N3 114.7(15) . . ?
O6 C31 C24 124.5(16) . . ?
O6 C31 N3 120.7(15) . . ?
C17 N2 C18 122.7(17) . . ?
C17 N2 C20 120.0(16) . . ?
C20 N2 C18 116.9(17) . . ?
C14A C5A C1A 104.4(9) . . ?
C6A C5A C14A 131.2(12) . . ?
C6A C5A C1A 122.5(13) . . ?
C20A C03V C05D 107(2) . . ?
N2A C20A C05K 109.5(18) . . ?
C03V C20A N2A 130(2) . . ?
C03V C20A C05K 111.4(19) . . ?
C24A C34A O7A 162.9(12) . . ?
C24A C34A N4A 117.1(12) . . ?
N4A C34A O7A 79.8(9) . . ?
N2 C20 C05V 116.4(16) . . ?
C16 N1 C19 141.0(16) . . ?
C16 N1 C15 116.1(14) . . ?
C19 N1 C15 102.7(12) . . ?
C13 C15 N1 110.0(12) . . ?
O2 C15 C13 135.4(15) . . ?
O2 C15 N1 114.4(13) . . ?
C23A C24A C25A 115(2) . . ?
C23A C24A C34A 137.4(16) . . ?
C34A C24A C25A 107.7(14) . . ?
C26 C25 C24 133.2(17) . . ?
C11A C16A N1A 126.8(9) . . ?
O1A C16A C11A 121.0(16) . . ?
O1A C16A N1A 112.0(16) . . ?
C16A N1A C15A 113.3(11) . . ?
C16A N1A C19A 138.8(13) . . ?
C19A N1A C15A 107.0(13) . . ?
C13A C15A N1A 116.9(13) . . ?
O2A C15A C13A 132.3(15) . . ?
O2A C15A N1A 110.9(13) . . ?
C11A C10A C9A 139.2(17) . . ?
C33A N4A C34A 112.8(9) . . ?
N4 C33 C27 104.4(19) . . ?
O8 C33 N4 132(3) . . ?
O8 C33 C27 115(2) . . ?
C11 C10 C9 132(2) . . ?
C28A C27A C26A 105.5(10) . . ?
C32A C27A C26A 121.3(14) . . ?
C32A C27A C28A 132.6(15) . . ?
C27A C32A N3A 115.6(11) . . ?
O5A C32A N3A 118.3(9) . . ?
O5A C32A C27A 119.94(19) . . ?

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
S3 C3 C4 S2 -176.8(8) . . . . ?
S3 C3 C4 C21 -6.7(17) . . . . ?
S3 C22 C00N C23 -179.1(11) . . . . ?
S3 C22 C00N C30 5.3(18) . . . . ?
S3 C22 C21 C4 -4.7(12) . . . . ?
S3 C22 C21 C29 -179.7(10) . . . . ?
S1 C2 C3 S3 12.0(18) . . . . ?
S1 C2 C3 C4 -177.8(11) . . . . ?
S1 C2 C1 S2 175.6(8) . . . . ?
S1 C2 C1 C5 -12.0(16) . . . . ?
S1 C14 C13 C12 -176.2(9) . . . . ?
S1 C14 C13 C15 5.2(14) . . . . ?
S1 C14 C5 C1 -6.0(14) . . . . ?
S1 C14 C5 C6 175.6(12) . . . . ?
S1A C14A C13A C12A 175.5(10) . . . . ?
S1A C14A C13A C15A -1.7(19) . . . . ?
S1A C14A C5A C6A 175.2(14) . . . . ?
S1A C14A C5A C1A 11.0(18) . . . . ?
S1A C2A C1A S2A -176.3(9) . . . . ?
S1A C2A C1A C5A 7.1(17) . . . . ?
S1A C2A C3A S3A -8(3) . . . . ?
S1A C2A C3A C4A -173.9(17) . . . . ?
S2 C4 C21 C22 176.6(10) . . . . ?
S2 C4 C21 C29 -10(2) . . . . ?
S2 C1 C5 C14 178.5(13) . . . . ?
S2 C1 C5 C6 -3(3) . . . . ?
S2A C4A C3A S3A 174.1(11) . . . . ?
S2A C4A C3A C2A -17(2) . . . . ?
S2A C1A C5A C14A 174.5(14) . . . . ?
S2A C1A C5A C6A 9(2) . . . . ?
C11 C16 N1 C19 176.0(13) . . . . ?
C11 C16 N1 C15 2(3) . . . . ?
C2 S1 C14 C13 172.9(10) . . . . ?
C2 S1 C14 C5 0.1(11) . . . . ?
C2 C3 C4 S2 11.4(16) . . . . ?
C2 C3 C4 C21 -178.5(10) . . . . ?
C2 C1 C5 C14 9.2(13) . . . . ?
C2 C1 C5 C6 -172.4(15) . . . . ?
C3 S3 C22 C00N 173.2(13) . . . . ?
C3 S3 C22 C21 1.4(9) . . . . ?
C3 C2 C1 S2 15.2(14) . . . . ?
C3 C2 C1 C5 -172.4(10) . . . . ?
C3 C4 C21 C22 6.9(16) . . . . ?
C3 C4 C21 C29 -179.3(14) . . . . ?
O7 C32 N4 C35 14(2) . . . . ?
O7 C32 N4 C33 -179.9(18) . . . . ?
O8A C33A N4A C34A -179.0(16) . . . . ?
C22 S3 C3 C2 172.4(13) . . . . ?
C22 S3 C3 C4 3.3(13) . . . . ?
C22 C00N C23 C24 170.1(13) . . . . ?
C22 C00N C23 C28 5(2) . . . . ?
C22 C00N C30 O5 -9(2) . . . . ?
C22 C00N C30 N3 -176.8(12) . . . . ?
C00N C22 C21 C4 -177.0(12) . . . . ?
C00N C22 C21 C29 8.0(18) . . . . ?
C00N C23 C24 C31 15(3) . . . . ?
C00N C23 C24 C25 170.9(14) . . . . ?
C00N C23 C28 C29 -3(3) . . . . ?
C00N C23 C28 C27 -176.6(16) . . . . ?
C00N C30 N3 C34 -176.5(13) . . . . ?
C00N C30 N3 C31 2.3(18) . . . . ?
C14A S1A C2A C1A -1.0(14) . . . . ?
C14A S1A C2A C3A -174.0(18) . . . . ?
C14A C13A C12A C11A 179.4(10) . . . . ?
C14A C13A C12A C7A 1.7(18) . . . . ?
C14A C13A C15A O2A 0(3) . . . . ?
C14A C13A C15A N1A 179.9(11) . . . . ?
C11A C16A N1A C15A -11.9(17) . . . . ?
C11A C16A N1A C19A -179.4(15) . . . . ?
C14 S1 C2 C3 165.3(12) . . . . ?
C14 S1 C2 C1 7.9(13) . . . . ?
C14 C13 C12 C11 -173.7(9) . . . . ?
C14 C13 C12 C7 2(2) . . . . ?
C14 C13 C15 N1 175.5(9) . . . . ?
C14 C13 C15 O2 -10(2) . . . . ?
C14 C5 C6 C7 -1(2) . . . . ?
C14 C5 C6 C17 -177.5(13) . . . . ?
C23 C00N C30 O5 175.5(15) . . . . ?
C23 C00N C30 N3 7.7(19) . . . . ?
C23 C24 C31 O6 170.7(18) . . . . ?
C23 C24 C31 N3 -6(3) . . . . ?
C23 C24 C25 C26 26(3) . . . . ?
C23 C28 C27 C26 -9(3) . . . . ?
C23 C28 C27 C33 -175(2) . . . . ?
C13 C14 C5 C1 -178.8(10) . . . . ?
C13 C14 C5 C6 2.7(19) . . . . ?
C13A C14A C5A C6A -15(3) . . . . ?
C13A C14A C5A C1A -179.4(12) . . . . ?
C4 S2 C1 C2 -8.8(12) . . . . ?
C4 S2 C1 C5 -177.0(16) . . . . ?
C2A S1A C14A C13A -175.9(14) . . . . ?
C2A S1A C14A C5A -6.6(15) . . . . ?
C2A C1A C5A C14A -10.5(16) . . . . ?
C2A C1A C5A C6A -176.4(15) . . . . ?
C21A C4A C3A S3A 15(2) . . . . ?
C21A C4A C3A C2A -176.3(16) . . . . ?
C21A C22A C33A O8A -28(2) . . . . ?
C21A C22A C33A N4A 170.7(17) . . . . ?
C7A C6A C5A C14A 14(2) . . . . ?
C7A C6A C5A C1A 175.5(11) . . . . ?
C29A C28A C27A C26A -172.9(11) . . . . ?
C29A C28A C27A C32A -2(2) . . . . ?
C12 C11 C16 N1 0(3) . . . . ?
C12 C11 C16 O1 -175.4(15) . . . . ?
C12 C11 C10 C9 1(3) . . . . ?
C12 C13 C15 N1 -2.6(19) . . . . ?
C12 C13 C15 O2 171.7(16) . . . . ?
C12 C7 C8 C9 -2(2) . . . . ?
C12 C7 C8 C18 -173.1(15) . . . . ?
C12 C7 C6 C5 -1.0(19) . . . . ?
C12 C7 C6 C17 176.4(12) . . . . ?
C30A S3A C3A C2A 179.7(16) . . . . ?
C30A S3A C3A C4A -14.3(16) . . . . ?
C30A C21A C4A S2A -156(2) . . . . ?
C30A C21A C4A C3A -7(2) . . . . ?
C30A C21A C22A C23A -25(2) . . . . ?
C30A C21A C22A C33A -179.8(12) . . . . ?
C30A C29A C31A N3A 156(2) . . . . ?
C30A C29A C31A O6A -29(3) . . . . ?
C30A C29A C28A C23A 17.9(17) . . . . ?
C30A C29A C28A C27A -157.4(14) . . . . ?
C17A C6A C5A C14A -176.1(16) . . . . ?
C17A C6A C5A C1A -14(2) . . . . ?
C17A N2A C20A C03V 111(3) . . . . ?
C17A N2A C20A C05K -105(2) . . . . ?
O4 C17 C6 C7 179.5(12) . . . . ?
O4 C17 C6 C5 -3(2) . . . . ?
O4 C17 N2 C18 -180.0(14) . . . . ?
O4 C17 N2 C20 7(2) . . . . ?
C4A S2A C1A C2A -7.4(15) . . . . ?
C4A S2A C1A C5A 167.6(18) . . . . ?
C4A C21A C30A S3A -5(2) . . . . ?
C4A C21A C30A C29A -168.4(18) . . . . ?
C4A C21A C22A C23A 178.0(19) . . . . ?
C4A C21A C22A C33A 23(3) . . . . ?
C24 C23 C28 C29 -164.8(17) . . . . ?
C24 C23 C28 C27 22(3) . . . . ?
C29 C28 C27 C26 177.6(14) . . . . ?
C29 C28 C27 C33 11(3) . . . . ?
C29 C32 N4 C35 171.0(19) . . . . ?
C29 C32 N4 C33 -23(3) . . . . ?
O4A C17A C6A C7A -164.5(16) . . . . ?
O4A C17A C6A C5A 26(3) . . . . ?
O4A C17A N2A C18A 165(4) . . . . ?
O4A C17A N2A C20A -4(3) . . . . ?
C1 S2 C4 C3 -3.3(14) . . . . ?
C1 S2 C4 C21 -172.0(12) . . . . ?
C1 C2 C3 S3 173.9(11) . . . . ?
C1 C2 C3 C4 -15.9(15) . . . . ?
C1 C5 C6 C7 -178.7(12) . . . . ?
C1 C5 C6 C17 4(3) . . . . ?
C6A C7A C12A C11A 179.7(9) . . . . ?
C6A C7A C12A C13A -2.7(18) . . . . ?
C6A C7A C8A C9A -174.6(12) . . . . ?
C6A C7A C8A C18A 9(4) . . . . ?
C6A C17A N2A C18A 9(5) . . . . ?
C6A C17A N2A C20A -160.7(16) . . . . ?
C16 C11 C12 C13 -2.9(17) . . . . ?
C16 C11 C12 C7 -179.3(13) . . . . ?
C16 C11 C10 C9 178.1(17) . . . . ?
C16 N1 C15 C13 -1.1(17) . . . . ?
C16 N1 C15 O2 -176.8(14) . . . . ?
C12A C11A C16A N1A 11.9(18) . . . . ?
C12A C11A C16A O1A -172.2(11) . . . . ?
C12A C11A C10A C9A -6(2) . . . . ?
C12A C13A C15A O2A -176.5(14) . . . . ?
C12A C13A C15A N1A 4(2) . . . . ?
C12A C7A C6A C17A -174.9(12) . . . . ?
C12A C7A C6A C5A -4.4(17) . . . . ?
C12A C7A C8A C9A 0(3) . . . . ?
C12A C7A C8A C18A -177(3) . . . . ?
C28 C23 C24 C31 177.5(18) . . . . ?
C28 C23 C24 C25 -26(2) . . . . ?
C28 C29 C21 C22 -5(2) . . . . ?
C28 C29 C21 C4 -178.5(14) . . . . ?
C28 C29 C32 O7 170.9(14) . . . . ?
C28 C29 C32 N4 15(3) . . . . ?
C28 C27 C33 N4 -16(3) . . . . ?
C28 C27 C33 O8 -168(2) . . . . ?
C21 C22 C00N C23 -8(2) . . . . ?
C21 C22 C00N C30 176.4(11) . . . . ?
C21 C29 C28 C23 3(2) . . . . ?
C21 C29 C28 C27 176.7(16) . . . . ?
C21 C29 C32 O7 -15(2) . . . . ?
C21 C29 C32 N4 -170.4(14) . . . . ?
C32 C29 C28 C23 178.3(16) . . . . ?
C32 C29 C28 C27 -8(3) . . . . ?
C32 C29 C21 C22 -179.7(15) . . . . ?
C32 C29 C21 C4 7(3) . . . . ?
C32 N4 C33 C27 19(3) . . . . ?
C32 N4 C33 O8 164(3) . . . . ?
C23A C22A C33A O8A 172.8(14) . . . . ?
C23A C22A C33A N4A 11.6(19) . . . . ?
C23A C28A C27A C26A 11.9(19) . . . . ?
C23A C28A C27A C32A -177.1(16) . . . . ?
C18A N2A C20A C03V -63(4) . . . . ?
C18A N2A C20A C05K 81(3) . . . . ?
C1A S2A C4A C21A 164(3) . . . . ?
C1A S2A C4A C3A 13.4(18) . . . . ?
C1A C2A C3A S3A 178.7(11) . . . . ?
C1A C2A C3A C4A 13(2) . . . . ?
C8A C9A C10A C11A 10(2) . . . . ?
C8A C7A C6A C17A 0(2) . . . . ?
C8A C7A C6A C5A 170.9(14) . . . . ?
C8A C7A C12A C11A 5(2) . . . . ?
C8A C7A C12A C13A -177.5(14) . . . . ?
C8A C18A N2A C17A -2(6) . . . . ?
C8A C18A N2A C20A 168(3) . . . . ?
O3A C18A C8A C9A 12(7) . . . . ?
O3A C18A C8A C7A -171(4) . . . . ?
O3A C18A N2A C17A 165(2) . . . . ?
O3A C18A N2A C20A -25(5) . . . . ?
O3 C18 C8 C7 170.1(16) . . . . ?
O3 C18 C8 C9 0(3) . . . . ?
O3 C18 N2 C17 -173.5(16) . . . . ?
O3 C18 N2 C20 0(2) . . . . ?
C5 C14 C13 C12 -3.2(15) . . . . ?
C5 C14 C13 C15 178.3(11) . . . . ?
O5 C30 N3 C34 14.2(19) . . . . ?
O5 C30 N3 C31 -167.0(14) . . . . ?
C18 N2 C20 C05V -51(3) . . . . ?
C26A C25A C24A C23A -3.4(17) . . . . ?
C26A C25A C24A C34A -179.5(13) . . . . ?
C26A C27A C32A N3A 167.1(16) . . . . ?
C26A C27A C32A O5A 15(3) . . . . ?
C30 C00N C23 C24 -15(2) . . . . ?
C30 C00N C23 C28 -179.2(13) . . . . ?
C30 N3 C31 C24 -3(2) . . . . ?
C30 N3 C31 O6 -179.9(15) . . . . ?
C17 N2 C20 C05V 122(2) . . . . ?
C25A C26A C27A C28A -8(2) . . . . ?
C25A C26A C27A C32A 179.7(16) . . . . ?
C34 N3 C31 C24 175.7(16) . . . . ?
C34 N3 C31 O6 -1(3) . . . . ?
C8 C7 C12 C11 3(2) . . . . ?
C8 C7 C12 C13 -172.7(14) . . . . ?
C8 C7 C6 C5 173.2(14) . . . . ?
C8 C7 C6 C17 -9.4(17) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C8 C18 N2 C17 11(2) . . . . ?
C8 C18 N2 C20 -175.9(16) . . . . ?
C31A C29A C30A S3A 22(3) . . . . ?
C31A C29A C30A C21A -172.9(18) . . . . ?
C31A C29A C28A C23A 176.6(12) . . . . ?
C31A C29A C28A C27A 1.3(16) . . . . ?
C31A N3A C32A C27A 7(2) . . . . ?
C31A N3A C32A O5A 159.5(19) . . . . ?
C22A C21A C30A S3A -167.2(11) . . . . ?
C22A C21A C30A C29A 29(2) . . . . ?
C22A C21A C4A S2A 5(5) . . . . ?
C22A C21A C4A C3A 154(2) . . . . ?
C22A C23A C28A C29A -12.9(13) . . . . ?
C22A C23A C28A C27A 162.2(12) . . . . ?
C22A C23A C24A C25A -168.2(9) . . . . ?
C22A C23A C24A C34A 6(3) . . . . ?
C22A C33A N4A C34A -17(3) . . . . ?
N2A C17A C6A C7A -6.8(18) . . . . ?
N2A C17A C6A C5A -176.2(15) . . . . ?
N2A C18A C8A C9A 175(2) . . . . ?
N2A C18A C8A C7A -8(5) . . . . ?
C28A C29A C30A S3A 172.1(8) . . . . ?
C28A C29A C30A C21A -23(2) . . . . ?
C28A C29A C31A N3A 5(3) . . . . ?
C28A C29A C31A O6A 179.0(11) . . . . ?
C28A C23A C22A C21A 17.6(19) . . . . ?
C28A C23A C22A C33A 176.8(9) . . . . ?
C28A C23A C24A C25A 10(2) . . . . ?
C28A C23A C24A C34A -175.5(16) . . . . ?
C28A C27A C32A N3A -3(3) . . . . ?
C28A C27A C32A O5A -154.7(19) . . . . ?
C26 C27 C33 N4 176.7(16) . . . . ?
C26 C27 C33 O8 25(3) . . . . ?
C6 C7 C12 C11 175.6(10) . . . . ?
C6 C7 C12 C13 0(2) . . . . ?
C6 C7 C8 C9 -174.9(12) . . . . ?
C6 C7 C8 C18 14(2) . . . . ?
C6 C17 N2 C18 -9(2) . . . . ?
C6 C17 N2 C20 178.2(15) . . . . ?
C3A S3A C30A C21A 11.6(13) . . . . ?
C3A S3A C30A C29A 176.6(13) . . . . ?
C3A C2A C1A S2A -2.0(18) . . . . ?
C3A C2A C1A C5A -178.6(13) . . . . ?
C27 C26 C25 C24 -19(3) . . . . ?
C31 C24 C25 C26 -176.3(19) . . . . ?
N2 C18 C8 C7 -14(2) . . . . ?
N2 C18 C8 C9 175.1(13) . . . . ?
N2 C17 C6 C7 8(2) . . . . ?
N2 C17 C6 C5 -175.1(15) . . . . ?
O7A C34A C24A C23A 176(4) . . . . ?
O7A C34A C24A C25A -9(5) . . . . ?
O7A C34A N4A C33A -167.2(18) . . . . ?
C5A C14A C13A C12A 5.8(18) . . . . ?
C5A C14A C13A C15A -171.4(14) . . . . ?
C05D C03V C20A N2A -159(3) . . . . ?
C05D C03V C20A C05K 57(3) . . . . ?
C35 N4 C33 C27 -172.8(18) . . . . ?
C35 N4 C33 O8 -28(5) . . . . ?
C19 N1 C15 C13 -177.0(10) . . . . ?
C19 N1 C15 O2 7.3(14) . . . . ?
C15 C13 C12 C11 4.5(19) . . . . ?
C15 C13 C12 C7 -180.0(14) . . . . ?
C24A C23A C22A C21A -163.8(18) . . . . ?
C24A C23A C22A C33A -4.5(16) . . . . ?
C24A C23A C28A C29A 168.8(16) . . . . ?
C24A C23A C28A C27A -16(2) . . . . ?
C24A C34A N4A C33A 15(2) . . . . ?
C25 C24 C31 O6 20(3) . . . . ?
C25 C24 C31 N3 -157.2(16) . . . . ?
C25 C26 C27 C28 7(3) . . . . ?
C25 C26 C27 C33 175.6(19) . . . . ?
C16A C11A C12A C13A -3.4(14) . . . . ?
C16A C11A C12A C7A 174.7(11) . . . . ?
C16A C11A C10A C9A 177.8(13) . . . . ?
C16A N1A C15A C13A 4.1(17) . . . . ?
C16A N1A C15A O2A -175.9(12) . . . . ?
C15A C13A C12A C11A -4.0(17) . . . . ?
C15A C13A C12A C7A 178.4(14) . . . . ?
O1A C16A N1A C15A 171.9(11) . . . . ?
O1A C16A N1A C19A 4(2) . . . . ?
C10A C9A C8A C7A -6(2) . . . . ?
C10A C9A C8A C18A 171(3) . . . . ?
C10A C11A C12A C13A 179.3(10) . . . . ?
C10A C11A C12A C7A -2.5(14) . . . . ?
C10A C11A C16A N1A -171.7(13) . . . . ?
C10A C11A C16A O1A 4(2) . . . . ?
N4A C34A C24A C23A -12(3) . . . . ?
N4A C34A C24A C25A 162.7(13) . . . . ?
C19A N1A C15A C13A 175.6(12) . . . . ?
C19A N1A C15A O2A -4.4(16) . . . . ?
C10 C11 C12 C13 174.6(15) . . . . ?
C10 C11 C12 C7 -1.8(19) . . . . ?
C10 C11 C16 N1 -177(2) . . . . ?
C10 C11 C16 O1 7(3) . . . . ?
C10 C9 C8 C7 0.8(19) . . . . ?
C10 C9 C8 C18 172.7(15) . . . . ?
O1 C16 N1 C19 -8(2) . . . . ?
O1 C16 N1 C15 178.5(11) . . . . ?
C27A C26A C25A C24A 4(2) . . . . ?
C32A N3A C31A C29A -9(3) . . . . ?
C32A N3A C31A O6A 177.0(15) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.009 -0.001 12874 1873 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.533
_oxdiff_exptl_absorpt_empirical_full_min 0.638
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(4)
2 0.45(4)

