# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_22c1_2
_database_code_depnum_ccdc_archive 'CCDC 2128952'
loop_
_audit_author_name
_audit_author_address
'Linda J.W. Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;
# data_rk174
# indigo carmine
# Oksana Yashyna Rafal Klajn
# Linda JW Shimon

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            'indigo carmine'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C256 H320 N88 O93 Pd12 S8'
_chemical_formula_weight         7651.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.5972(2)
_cell_length_b                   20.7368(3)
_cell_length_c                   30.3057(3)
_cell_angle_alpha                78.3060(10)
_cell_angle_beta                 82.3820(10)
_cell_angle_gamma                82.0000(10)
_cell_volume                     11267.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    141549
_cell_measurement_theta_min      3.4450
_cell_measurement_theta_max      74.7850

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             3896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.694
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.111a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.582
_oxdiff_exptl_absorpt_empirical_full_max 1.605
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            296248
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.363
_diffrn_reflns_theta_max         75.154
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             45350
_reflns_number_gt                38815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 Dolomanov(2016)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1056P)²+20.9124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         45350
_refine_ls_number_parameters     2116
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1917
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
PD1 Pd 0.30215(2) 0.95248(2) 0.81120(2) 0.04860(9) Uani 1 1 d . . . . .
PD2 Pd 0.74321(2) 1.05302(2) 0.85472(2) 0.04234(8) Uani 1 1 d . . . . .
PD3 Pd 0.54271(2) 0.44108(2) 0.63801(2) 0.04503(8) Uani 1 1 d . . . . .
PD4 Pd 1.00772(2) 0.47442(2) 0.66371(2) 0.04929(9) Uani 1 1 d . . . . .
PD5 Pd 0.72210(2) 0.48425(2) 1.02773(2) 0.03836(8) Uani 1 1 d . . . . .
PD6 Pd 0.79838(2) 1.00571(2) 0.46837(2) 0.05328(10) Uani 1 1 d . . . . .
N1 N 0.2515(3) 1.0361(2) 0.77430(17) 0.0615(12) Uani 1 1 d . . . . .
N2 N 0.2265(3) 0.9716(2) 0.86403(17) 0.0614(11) Uani 1 1 d . . . . .
N3 N 0.7323(3) 1.0736(2) 0.91937(14) 0.0592(11) Uani 1 1 d . . . . .
N4 N 0.7500(3) 1.1528(2) 0.83173(17) 0.0645(12) Uani 1 1 d . . . . .
N5 N 0.5437(3) 0.4019(2) 0.58047(16) 0.0612(11) Uani 1 1 d . . . . .
N6 N 0.5215(3) 0.3489(2) 0.67386(16) 0.0609(11) Uani 1 1 d . . . . .
N7 N 1.0560(3) 0.3806(2) 0.68694(16) 0.0682(13) Uani 1 1 d . . . . .
N8 N 1.0657(3) 0.4648(3) 0.60187(15) 0.0749(14) Uani 1 1 d . . . . .
N9 N 0.7683(2) 0.5063(2) 1.07983(13) 0.0508(9) Uani 1 1 d . . . . .
N10 N 0.7919(2) 0.3972(2) 1.03602(13) 0.0495(9) Uani 1 1 d . . . . .
N11 N 0.8332(4) 1.0982(3) 0.4589(2) 0.0948(15) Uani 1 1 d . . . . .
N12 N 0.8817(3) 0.9842(3) 0.41989(17) 0.0710(13) Uani 1 1 d . . . . .
N13 N 0.3534(2) 0.87178(18) 0.84888(13) 0.0457(8) Uani 1 1 d . . . . .
N14 N 0.44157(19) 0.81170(17) 0.88539(11) 0.0378(7) Uani 1 1 d . . . . .
N15 N 0.68339(19) 0.86358(16) 0.89876(11) 0.0386(7) Uani 1 1 d . . . . .
N16 N 0.7339(2) 0.95525(17) 0.87804(12) 0.0410(8) Uani 1 1 d . . . . .
N17 N 0.3790(2) 0.9372(2) 0.75880(13) 0.0502(9) Uani 1 1 d . . . . .
N18 N 0.4799(2) 0.9454(2) 0.71332(13) 0.0535(10) Uani 1 1 d . . . . .
N19 N 0.7091(2) 1.01560(19) 0.73122(12) 0.0480(9) Uani 1 1 d . . . . .
N20 N 0.7482(2) 1.03635(18) 0.79112(12) 0.0450(8) Uani 1 1 d . . . . .
N21 N 0.59681(19) 0.66121(17) 0.98598(12) 0.0404(7) Uani 1 1 d . . . . .
N22 N 0.6517(2) 0.56829(17) 1.02031(11) 0.0398(7) Uani 1 1 d . . . . .
N23 N 0.6814(2) 0.46576(17) 0.97353(11) 0.0398(7) Uani 1 1 d . . . . .
N24 N 0.66830(19) 0.47561(17) 0.90169(11) 0.0384(7) Uani 1 1 d . . . . .
N25 N 0.5983(2) 0.50225(19) 0.74957(12) 0.0444(8) Uani 1 1 d . . . . .
N26 N 0.5488(2) 0.4775(2) 0.69481(12) 0.0475(8) Uani 1 1 d . . . . .
N27 N 0.8517(2) 0.49170(17) 0.77218(11) 0.0399(7) Uani 1 1 d . . . . .
N28 N 0.9491(2) 0.48106(18) 0.72435(12) 0.0434(8) Uani 1 1 d . . . . .
N29 N 0.9564(2) 0.56501(19) 0.63885(12) 0.0468(9) Uani 1 1 d . . . . .
N30 N 0.8714(2) 0.63937(18) 0.61043(12) 0.0440(8) Uani 1 1 d . . . . .
N31 N 0.5656(2) 0.53149(19) 0.60267(12) 0.0476(9) Uani 1 1 d . . . . .
N32 N 0.6274(2) 0.61651(18) 0.58147(12) 0.0476(9) Uani 1 1 d . . . . .
N33 N 0.7394(3) 0.81589(19) 0.51094(13) 0.0553(10) Uani 1 1 d . . . . .
N34 N 0.7639(3) 0.91540(19) 0.47852(13) 0.0525(9) Uani 1 1 d . . . . .
N35 N 0.7162(3) 1.0263(2) 0.51553(13) 0.0594(11) Uani 1 1 d . . . . .
N36 N 0.6496(3) 1.0174(2) 0.58082(13) 0.0599(11) Uani 1 1 d . . . . .
C1 C 0.1813(4) 1.0525(3) 0.8014(3) 0.0795(19) Uani 1 1 d . . . . .
H1A H 0.162971 1.099709 0.791325 0.095 Uiso 1 1 calc R U . . .
H1B H 0.144681 1.025095 0.796503 0.095 Uiso 1 1 calc R U . . .
C2 C 0.1908(4) 1.0405(3) 0.8498(3) 0.0796(18) Uani 1 1 d . . . . .
H2A H 0.142603 1.046506 0.867759 0.095 Uiso 1 1 calc R U . . .
H2B H 0.221308 1.072780 0.855602 0.095 Uiso 1 1 calc R U . . .
C3 C 0.2344(4) 1.0266(3) 0.7298(2) 0.0764(18) Uani 1 1 d . . . . .
H3A H 0.279900 1.020720 0.709850 0.115 Uiso 1 1 calc R U . . .
H3B H 0.203281 1.065563 0.716020 0.115 Uiso 1 1 calc R U . . .
H3C H 0.208853 0.987162 0.734091 0.115 Uiso 1 1 calc R U . . .
C4 C 0.2983(4) 1.0916(3) 0.7671(3) 0.080(2) Uani 1 1 d . . . . .
H4A H 0.309964 1.097797 0.796455 0.120 Uiso 1 1 calc R U . . .
H4B H 0.271814 1.132589 0.751934 0.120 Uiso 1 1 calc R U . . .
H4C H 0.343579 1.080711 0.748198 0.120 Uiso 1 1 calc R U . . .
C5 C 0.1712(4) 0.9242(3) 0.8739(2) 0.0758(17) Uani 1 1 d . . . . .
H5A H 0.147448 0.926123 0.846557 0.114 Uiso 1 1 calc R U . . .
H5B H 0.134417 0.935825 0.898189 0.114 Uiso 1 1 calc R U . . .
H5C H 0.195036 0.879186 0.883433 0.114 Uiso 1 1 calc R U . . .
C6 C 0.2594(4) 0.9699(4) 0.9061(2) 0.0841(19) Uani 1 1 d . . . . .
H6A H 0.285566 0.925856 0.915516 0.126 Uiso 1 1 calc R U . . .
H6B H 0.220896 0.979471 0.930006 0.126 Uiso 1 1 calc R U . . .
H6C H 0.293694 1.003288 0.900537 0.126 Uiso 1 1 calc R U . . .
C7 C 0.7292(8) 1.1825(4) 0.8731(3) 0.136(4) Uani 1 1 d . . . . .
H7A H 0.753143 1.223420 0.868903 0.163 Uiso 1 1 calc R U . . .
H7B H 0.675745 1.195767 0.875716 0.163 Uiso 1 1 calc R U . . .
C8 C 0.7464(6) 1.1431(4) 0.9129(3) 0.103(3) Uani 1 1 d . . . . .
H8A H 0.718424 1.162645 0.938156 0.123 Uiso 1 1 calc R U . . .
H8B H 0.798857 1.143807 0.915184 0.123 Uiso 1 1 calc R U . . .
C9 C 0.6578(5) 1.0639(5) 0.9413(3) 0.112(3) Uani 1 1 d . . . . .
H9A H 0.622128 1.085370 0.920269 0.167 Uiso 1 1 calc R U . . .
H9B H 0.648761 1.083477 0.968656 0.167 Uiso 1 1 calc R U . . .
H9C H 0.653117 1.016342 0.949586 0.167 Uiso 1 1 calc R U . . .
C10 C 0.7846(5) 1.0321(5) 0.9481(2) 0.108(3) Uani 1 1 d . . . . .
H10A H 0.779584 0.985308 0.949510 0.162 Uiso 1 1 calc R U . . .
H10B H 0.774877 1.042237 0.978747 0.162 Uiso 1 1 calc R U . . .
H10C H 0.834265 1.040986 0.935489 0.162 Uiso 1 1 calc R U . . .
C11 C 0.6957(6) 1.1819(3) 0.8002(4) 0.118(4) Uani 1 1 d . . . . .
H11A H 0.704274 1.227741 0.786839 0.177 Uiso 1 1 calc R U . . .
H11B H 0.646562 1.181516 0.816531 0.177 Uiso 1 1 calc R U . . .
H11C H 0.699901 1.156046 0.776065 0.177 Uiso 1 1 calc R U . . .
C13 C 0.5035(4) 0.3124(3) 0.6396(2) 0.0774(18) Uani 1 1 d . . . . .
H13A H 0.513246 0.264104 0.650762 0.093 Uiso 1 1 calc R U . . .
H13B H 0.450963 0.323008 0.635562 0.093 Uiso 1 1 calc R U . . .
C12 C 0.8231(5) 1.1654(3) 0.8111(3) 0.105(3) Uani 1 1 d . . . . .
H12A H 0.858851 1.143250 0.831911 0.158 Uiso 1 1 calc R U . . .
H12B H 0.826268 1.213276 0.804619 0.158 Uiso 1 1 calc R U . . .
H12C H 0.833522 1.148285 0.782758 0.158 Uiso 1 1 calc R U . . .
C14 C 0.5470(5) 0.3304(3) 0.5957(3) 0.090(2) Uani 1 1 d . . . . .
H14A H 0.598462 0.311501 0.598349 0.109 Uiso 1 1 calc R U . . .
H14B H 0.528699 0.310751 0.572758 0.109 Uiso 1 1 calc R U . . .
C15 C 0.6061(5) 0.4189(5) 0.5471(3) 0.105(3) Uani 1 1 d . . . . .
H15A H 0.601644 0.466952 0.536167 0.158 Uiso 1 1 calc R U . . .
H15B H 0.606989 0.396304 0.521600 0.158 Uiso 1 1 calc R U . . .
H15C H 0.651517 0.404797 0.561375 0.158 Uiso 1 1 calc R U . . .
C16 C 0.4748(5) 0.4285(4) 0.5588(2) 0.091(2) Uani 1 1 d . . . . .
H16A H 0.432439 0.419098 0.581018 0.136 Uiso 1 1 calc R U . . .
H16B H 0.473300 0.407226 0.532936 0.136 Uiso 1 1 calc R U . . .
H16C H 0.473749 0.476510 0.548397 0.136 Uiso 1 1 calc R U . . .
C17 C 0.4584(4) 0.3529(4) 0.7091(2) 0.088(2) Uani 1 1 d . . . . .
H17A H 0.466797 0.382351 0.728956 0.131 Uiso 1 1 calc R U . . .
H17B H 0.452838 0.308595 0.727020 0.131 Uiso 1 1 calc R U . . .
H17C H 0.413884 0.370512 0.694521 0.131 Uiso 1 1 calc R U . . .
C18 C 0.5871(4) 0.3150(3) 0.6944(3) 0.093(3) Uani 1 1 d . . . . .
H18A H 0.629394 0.317629 0.671372 0.140 Uiso 1 1 calc R U . . .
H18B H 0.580477 0.268430 0.706455 0.140 Uiso 1 1 calc R U . . .
H18C H 0.595088 0.336450 0.719039 0.140 Uiso 1 1 calc R U . . .
C19 C 1.1105(5) 0.3643(4) 0.6494(3) 0.094(2) Uani 1 1 d . . . . .
H19A H 1.158799 0.372993 0.655647 0.112 Uiso 1 1 calc R U . . .
H19B H 1.113226 0.316098 0.649949 0.112 Uiso 1 1 calc R U . . .
C20 C 1.0995(8) 0.3960(6) 0.6074(3) 0.184(7) Uani 1 1 d . . . . .
H20A H 1.068632 0.370449 0.594894 0.221 Uiso 1 1 calc R U . . .
H20B H 1.147360 0.395219 0.588666 0.221 Uiso 1 1 calc R U . . .
C21 C 0.9999(4) 0.3326(3) 0.6978(3) 0.094(2) Uani 1 1 d . . . . .
H21A H 0.977616 0.332123 0.670306 0.141 Uiso 1 1 calc R U . . .
H21B H 0.962011 0.346138 0.720924 0.141 Uiso 1 1 calc R U . . .
H21C H 1.023346 0.288061 0.709210 0.141 Uiso 1 1 calc R U . . .
C22 C 1.0919(6) 0.3768(5) 0.7278(3) 0.131(4) Uani 1 1 d . . . . .
H22A H 1.127312 0.409233 0.721791 0.196 Uiso 1 1 calc R U . . .
H22B H 1.117169 0.332154 0.736359 0.196 Uiso 1 1 calc R U . . .
H22C H 1.055134 0.386590 0.752640 0.196 Uiso 1 1 calc R U . . .
C23 C 1.0175(5) 0.4724(5) 0.5665(2) 0.097(2) Uani 1 1 d . . . . .
H23A H 0.983269 0.438912 0.574960 0.146 Uiso 1 1 calc R U . . .
H23B H 1.046633 0.466684 0.537830 0.146 Uiso 1 1 calc R U . . .
H23C H 0.990105 0.516754 0.562830 0.146 Uiso 1 1 calc R U . . .
C24 C 1.1165(5) 0.5131(6) 0.5870(3) 0.129(4) Uani 1 1 d . . . . .
H24A H 1.089581 0.557342 0.579919 0.194 Uiso 1 1 calc R U . . .
H24B H 1.147404 0.502978 0.559927 0.194 Uiso 1 1 calc R U . . .
H24C H 1.147198 0.511860 0.611183 0.194 Uiso 1 1 calc R U . . .
C25 C 0.8053(3) 0.4416(3) 1.10221(17) 0.0616(13) Uani 1 1 d . . . . .
H25A H 0.841195 0.449698 1.121283 0.074 Uiso 1 1 calc R U . . .
H25B H 0.768685 0.415582 1.122096 0.074 Uiso 1 1 calc R U . . .
C26 C 0.8426(3) 0.4039(3) 1.06827(19) 0.0642(14) Uani 1 1 d . . . . .
H26A H 0.862259 0.359313 1.083560 0.077 Uiso 1 1 calc R U . . .
H26B H 0.884202 0.426697 1.051462 0.077 Uiso 1 1 calc R U . . .
C27 C 0.7160(3) 0.5341(3) 1.11452(17) 0.0586(13) Uani 1 1 d . . . . .
H27A H 0.691784 0.577045 1.100654 0.088 Uiso 1 1 calc R U . . .
H27B H 0.742298 0.539890 1.139137 0.088 Uiso 1 1 calc R U . . .
H27C H 0.679292 0.503560 1.126686 0.088 Uiso 1 1 calc R U . . .
C28 C 0.8198(3) 0.5560(4) 1.06034(19) 0.0739(18) Uani 1 1 d . . . . .
H28A H 0.851928 0.541160 1.035089 0.111 Uiso 1 1 calc R U . . .
H28B H 0.849257 0.560877 1.083721 0.111 Uiso 1 1 calc R U . . .
H28C H 0.792132 0.598748 1.049332 0.111 Uiso 1 1 calc R U . . .
C29 C 0.7482(3) 0.3406(2) 1.05584(19) 0.0590(13) Uani 1 1 d . . . . .
H29A H 0.722055 0.347642 1.085050 0.088 Uiso 1 1 calc R U . . .
H29B H 0.781069 0.299058 1.060328 0.088 Uiso 1 1 calc R U . . .
H29C H 0.712980 0.337955 1.035097 0.088 Uiso 1 1 calc R U . . .
C30 C 0.8343(3) 0.3835(3) 0.99315(17) 0.0598(13) Uani 1 1 d . . . . .
H30A H 0.800721 0.378038 0.972188 0.090 Uiso 1 1 calc R U . . .
H30B H 0.867890 0.342738 0.999611 0.090 Uiso 1 1 calc R U . . .
H30C H 0.862278 0.420574 0.979375 0.090 Uiso 1 1 calc R U . . .
C31 C 0.8962(5) 1.0985(4) 0.4272(3) 0.0948(15) Uani 1 1 d . . . . .
H31A H 0.893489 1.142417 0.406859 0.114 Uiso 1 1 calc R U . . .
H31B H 0.938977 1.095038 0.444169 0.114 Uiso 1 1 calc R U . . .
C32 C 0.9101(8) 1.0530(8) 0.4012(3) 0.197(8) Uani 1 1 d . . . . .
H32A H 0.963691 1.045200 0.394041 0.236 Uiso 1 1 calc R U . . .
H32B H 0.889241 1.071897 0.372322 0.236 Uiso 1 1 calc R U . . .
C33 C 0.8572(4) 0.9630(4) 0.3822(2) 0.087(2) Uani 1 1 d . . . . .
H33A H 0.838432 0.920059 0.392721 0.130 Uiso 1 1 calc R U . . .
H33B H 0.898352 0.958849 0.358688 0.130 Uiso 1 1 calc R U . . .
H33C H 0.818464 0.995876 0.369582 0.130 Uiso 1 1 calc R U . . .
C34 C 0.9373(5) 0.9345(8) 0.4408(4) 0.180(7) Uani 1 1 d . . . . .
H34A H 0.918838 0.891135 0.448595 0.271 Uiso 1 1 calc R U . . .
H34B H 0.948660 0.947042 0.468398 0.271 Uiso 1 1 calc R U . . .
H34C H 0.981642 0.932055 0.419504 0.271 Uiso 1 1 calc R U . . .
C35 C 0.7760(5) 1.1507(3) 0.4431(3) 0.096(2) Uani 1 1 d . . . . .
H35A H 0.763496 1.144763 0.413842 0.144 Uiso 1 1 calc R U . . .
H35B H 0.793633 1.194000 0.439549 0.144 Uiso 1 1 calc R U . . .
H35C H 0.732534 1.148316 0.465250 0.144 Uiso 1 1 calc R U . . .
C36 C 0.8576(10) 1.1094(6) 0.4994(4) 0.216(9) Uani 1 1 d . . . . .
H36A H 0.815449 1.114758 0.522059 0.324 Uiso 1 1 calc R U . . .
H36B H 0.882212 1.149635 0.492457 0.324 Uiso 1 1 calc R U . . .
H36C H 0.891646 1.071428 0.511430 0.324 Uiso 1 1 calc R U . . .
C37 C 0.3348(3) 0.8076(2) 0.86325(15) 0.0443(9) Uani 1 1 d . . . . .
H37 H 0.291403 0.792388 0.857944 0.053 Uiso 1 1 calc R U . . .
C38 C 0.3884(2) 0.7704(2) 0.88590(14) 0.0416(9) Uani 1 1 d . . . . .
H38 H 0.389721 0.724870 0.899583 0.050 Uiso 1 1 calc R U . . .
C39 C 0.4175(3) 0.8722(2) 0.86272(15) 0.0437(9) Uani 1 1 d . . . . .
H39 H 0.443254 0.909939 0.857470 0.052 Uiso 1 1 calc R U . . .
C40 C 0.5080(2) 0.79475(19) 0.90471(13) 0.0378(8) Uani 1 1 d . . . . .
C41 C 0.5187(2) 0.7365(2) 0.93627(14) 0.0393(8) Uani 1 1 d . . . . .
H41 H 0.481554 0.707898 0.945202 0.047 Uiso 1 1 calc R U . . .
C42 C 0.5849(2) 0.7213(2) 0.95443(14) 0.0401(9) Uani 1 1 d . . . . .
C43 C 0.6395(2) 0.7620(2) 0.94267(14) 0.0412(9) Uani 1 1 d . . . . .
H43 H 0.684006 0.750999 0.956116 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6279(2) 0.81990(19) 0.91051(13) 0.0379(8) Uani 1 1 d . . . . .
C45 C 0.5641(2) 0.8359(2) 0.89060(13) 0.0392(8) Uani 1 1 d . . . . .
H45 H 0.557807 0.874240 0.867598 0.047 Uiso 1 1 calc R U . . .
C46 C 0.7572(2) 0.8469(2) 0.90125(15) 0.0443(9) Uani 1 1 d . . . . .
H46 H 0.781864 0.803905 0.910603 0.053 Uiso 1 1 calc R U . . .
C47 C 0.7877(3) 0.9048(2) 0.88751(15) 0.0435(9) Uani 1 1 d . . . . .
H47 H 0.838337 0.909180 0.884981 0.052 Uiso 1 1 calc R U . . .
C48 C 0.6712(3) 0.9301(2) 0.88464(14) 0.0406(9) Uani 1 1 d . . . . .
H48 H 0.624829 0.954719 0.880214 0.049 Uiso 1 1 calc R U . . .
C49 C 0.3828(3) 0.8930(3) 0.73003(19) 0.0614(14) Uani 1 1 d . . . . .
H49 H 0.347629 0.863770 0.730232 0.074 Uiso 1 1 calc R U . . .
C50 C 0.4452(3) 0.8981(3) 0.70131(18) 0.0588(13) Uani 1 1 d . . . . .
H50 H 0.461618 0.873891 0.677685 0.071 Uiso 1 1 calc R U . . .
C51 C 0.4387(3) 0.9676(3) 0.74786(16) 0.0518(11) Uani 1 1 d . . . . .
H51 H 0.450464 1.000561 0.762498 0.062 Uiso 1 1 calc R U . . .
C52 C 0.5468(3) 0.6341(2) 1.02043(15) 0.0475(10) Uani 1 1 d . . . . .
H52 H 0.497965 0.652197 1.027807 0.057 Uiso 1 1 calc R U . . .
C53 C 0.5817(3) 0.5766(2) 1.04148(15) 0.0467(10) Uani 1 1 d . . . . .
H53 H 0.561219 0.546984 1.066658 0.056 Uiso 1 1 calc R U . . .
C54 C 0.6592(3) 0.6197(2) 0.98680(14) 0.0419(9) Uani 1 1 d . . . . .
H54 H 0.702120 0.626294 0.966431 0.050 Uiso 1 1 calc R U . . .
C55 C 0.6135(2) 0.4487(2) 0.97071(14) 0.0430(9) Uani 1 1 d . . . . .
H55 H 0.578710 0.435353 0.995631 0.052 Uiso 1 1 calc R U . . .
C56 C 0.6048(3) 0.4542(2) 0.92644(14) 0.0481(10) Uani 1 1 d . . . . .
H56 H 0.563221 0.445169 0.914568 0.058 Uiso 1 1 calc R U . . .
C57 C 0.7117(2) 0.4830(2) 0.93147(13) 0.0409(9) Uani 1 1 d . . . . .
H57 H 0.758309 0.498522 0.923584 0.049 Uiso 1 1 calc R U . . .
C58 C 0.6862(2) 0.48558(19) 0.85372(13) 0.0390(8) Uani 1 1 d . . . . .
C59 C 0.6317(2) 0.4927(2) 0.82612(13) 0.0391(8) Uani 1 1 d . . . . .
H59 H 0.581967 0.492539 0.838351 0.047 Uiso 1 1 calc R U . . .
C60 C 0.6517(2) 0.5000(2) 0.77958(14) 0.0405(9) Uani 1 1 d . . . . .
C61 C 0.7240(2) 0.5022(2) 0.76108(13) 0.0400(9) Uani 1 1 d . . . . .
H61 H 0.736538 0.509145 0.729184 0.048 Uiso 1 1 calc R U . . .
C62 C 0.7773(2) 0.4942(2) 0.79017(13) 0.0380(8) Uani 1 1 d . . . . .
C63 C 0.7593(2) 0.48465(19) 0.83678(13) 0.0378(8) Uani 1 1 d . . . . .
H63 H 0.796209 0.477641 0.856664 0.045 Uiso 1 1 calc R U . . .
C64 C 0.5278(3) 0.5326(4) 0.75084(19) 0.0719(17) Uani 1 1 d . . . . .
H64 H 0.504743 0.559411 0.771834 0.086 Uiso 1 1 calc R U . . .
C65 C 0.4976(3) 0.5175(4) 0.71713(19) 0.0714(17) Uani 1 1 d . . . . .
H65 H 0.449060 0.532028 0.709862 0.086 Uiso 1 1 calc R U . . .
C66 C 0.6081(3) 0.4692(2) 0.71485(14) 0.0426(9) Uani 1 1 d . . . . .
H66 H 0.652150 0.443458 0.706180 0.051 Uiso 1 1 calc R U . . .
C67 C 0.9101(3) 0.5052(2) 0.79196(15) 0.0471(10) Uani 1 1 d . . . . .
H67 H 0.908167 0.516833 0.820864 0.056 Uiso 1 1 calc R U . . .
C68 C 0.9693(3) 0.4984(2) 0.76220(15) 0.0454(9) Uani 1 1 d . . . . .
H68 H 1.017462 0.504617 0.766424 0.054 Uiso 1 1 calc R U . . .
C69 C 0.8788(2) 0.4775(2) 0.73124(14) 0.0401(9) Uani 1 1 d . . . . .
H69 H 0.850675 0.466540 0.710392 0.048 Uiso 1 1 calc R U . . .
C70 C 0.5195(3) 0.5843(3) 0.58312(17) 0.0556(12) Uani 1 1 d . . . . .
H70 H 0.469620 0.583799 0.579610 0.067 Uiso 1 1 calc R U . . .
C71 C 0.5579(3) 0.6369(3) 0.56983(18) 0.0577(12) Uani 1 1 d . . . . .
H71 H 0.540040 0.680059 0.555156 0.069 Uiso 1 1 calc R U . . .
C72 C 0.6297(3) 0.5517(2) 0.60116(14) 0.0456(10) Uani 1 1 d . . . . .
H72 H 0.671621 0.524899 0.612251 0.055 Uiso 1 1 calc R U . . .
C73 C 0.6876(3) 0.6545(2) 0.57475(14) 0.0457(10) Uani 1 1 d . . . . .
C74 C 0.6840(3) 0.7166(2) 0.54599(15) 0.0499(11) Uani 1 1 d . . . . .
H74 H 0.641980 0.733821 0.530803 0.060 Uiso 1 1 calc R U . . .
C75 C 0.7436(3) 0.7526(2) 0.54015(15) 0.0493(11) Uani 1 1 d . . . . .
C76 C 0.8050(3) 0.7287(2) 0.56120(15) 0.0483(10) Uani 1 1 d . . . . .
H76 H 0.845526 0.753516 0.556436 0.058 Uiso 1 1 calc R U . . .
C77 C 0.8067(3) 0.6669(2) 0.58986(14) 0.0432(9) Uani 1 1 d . . . . .
C78 C 0.7475(3) 0.6301(2) 0.59787(14) 0.0455(10) Uani 1 1 d . . . . .
H78 H 0.748455 0.589197 0.618769 0.055 Uiso 1 1 calc R U . . .
C79 C 0.6949(5) 0.8383(3) 0.4774(2) 0.087(2) Uani 1 1 d . . . . .
H79 H 0.659894 0.814663 0.469284 0.104 Uiso 1 1 calc R U . . .
C80 C 0.7097(4) 0.8996(3) 0.4579(2) 0.080(2) Uani 1 1 d . . . . .
H80 H 0.686336 0.927459 0.433702 0.097 Uiso 1 1 calc R U . . .
C81 C 0.7804(3) 0.8642(2) 0.51031(16) 0.0511(11) Uani 1 1 d . . . . .
H81 H 0.816586 0.861840 0.530160 0.061 Uiso 1 1 calc R U . . .
C82 C 0.6454(4) 1.0506(4) 0.50807(18) 0.085(2) Uani 1 1 d . . . . .
H82 H 0.628313 1.067673 0.479311 0.102 Uiso 1 1 calc R U . . .
C83 C 0.6043(4) 1.0461(4) 0.54827(19) 0.086(2) Uani 1 1 d . . . . .
H83 H 0.553575 1.060194 0.553213 0.103 Uiso 1 1 calc R U . . .
C84 C 0.7169(3) 1.0065(2) 0.55974(15) 0.0513(11) Uani 1 1 d . . . . .
H84 H 0.758983 0.987350 0.574442 0.062 Uiso 1 1 calc R U . . .
C85 C 0.6308(3) 1.0036(3) 0.62896(15) 0.0551(12) Uani 1 1 d . . . . .
C86 C 0.6787(3) 1.0149(2) 0.65596(15) 0.0510(11) Uani 1 1 d . . . . .
H86 H 0.723355 1.031687 0.643119 0.061 Uiso 1 1 calc R U . . .
C87 C 0.6612(3) 1.0016(2) 0.70249(15) 0.0493(10) Uani 1 1 d . . . . .
C88 C 0.5969(3) 0.9770(2) 0.72165(15) 0.0505(11) Uani 1 1 d . . . . .
H88 H 0.586033 0.966715 0.753644 0.061 Uiso 1 1 calc R U . . .
C89 C 0.5481(3) 0.9675(3) 0.69300(16) 0.0530(11) Uani 1 1 d . . . . .
C90 C 0.5644(3) 0.9800(3) 0.64623(16) 0.0551(12) Uani 1 1 d . . . . .
H90 H 0.531419 0.972697 0.626814 0.066 Uiso 1 1 calc R U . . .
C91 C 0.7818(3) 1.0228(3) 0.72070(18) 0.0623(14) Uani 1 1 d . . . . .
H91 H 0.810131 1.019383 0.692613 0.075 Uiso 1 1 calc R U . . .
C92 C 0.8054(3) 1.0355(3) 0.75777(16) 0.0562(12) Uani 1 1 d . . . . .
H92 H 0.853831 1.042800 0.760362 0.067 Uiso 1 1 calc R U . . .
C93 C 0.6907(3) 1.0243(2) 0.77424(14) 0.0428(9) Uani 1 1 d . . . . .
H93 H 0.643282 1.022156 0.790143 0.051 Uiso 1 1 calc R U . . .
C94 C 0.9259(3) 0.6730(2) 0.61862(15) 0.0496(11) Uani 1 1 d . . . . .
H94 H 0.926603 0.719752 0.612672 0.059 Uiso 1 1 calc R U . . .
C95 C 0.9782(3) 0.6269(2) 0.63670(15) 0.0497(10) Uani 1 1 d . . . . .
H95 H 1.021982 0.635435 0.646235 0.060 Uiso 1 1 calc R U . . .
C96 C 0.8931(3) 0.5742(2) 0.62313(15) 0.0452(10) Uani 1 1 d . . . . .
H96 H 0.865882 0.539700 0.620921 0.054 Uiso 1 1 calc R U . . .
S1 S 0.43162(6) 0.59288(5) 0.87152(3) 0.0405(2) Uani 1 1 d . . . . .
S2 S 1.03365(12) 0.94859(11) 0.75913(6) 0.0940(6) Uani 1 1 d . . . . .
O1 O 0.42607(18) 0.59718(16) 0.91904(10) 0.0477(7) Uani 1 1 d . . . . .
O2 O 0.46056(17) 0.52672(14) 0.86316(10) 0.0454(7) Uani 1 1 d . . . . .
O3 O 0.36505(18) 0.61835(16) 0.85083(11) 0.0502(7) Uani 1 1 d . . . . .
O4 O 0.72761(19) 0.64551(17) 0.87667(12) 0.0543(8) Uani 1 1 d . . . . .
O5 O 0.7502(2) 0.86521(17) 0.75583(13) 0.0604(9) Uani 1 1 d . . . . .
O6 O 1.0006(4) 1.0071(3) 0.77646(19) 0.128(3) Uani 1 1 d . . . . .
O7 O 1.0333(4) 0.9572(3) 0.71095(17) 0.114(2) Uani 1 1 d . . . . .
O8 O 1.1032(4) 0.9257(4) 0.7769(2) 0.140(3) Uani 1 1 d . . . . .
N100 N 0.8368(2) 0.7443(2) 0.83557(15) 0.0535(10) Uani 1 1 d . . . . .
H100 H 0.840701 0.707557 0.856030 0.064 Uiso 1 1 calc R U . . .
N101 N 0.6569(2) 0.76882(19) 0.79147(13) 0.0490(9) Uani 1 1 d . . . . .
H101 H 0.657629 0.804705 0.770240 0.059 Uiso 1 1 calc R U . . .
C104 C 0.6162(3) 0.6784(2) 0.83938(14) 0.0421(9) Uani 1 1 d . . . . .
C100 C 0.4980(3) 0.6456(2) 0.84379(14) 0.0410(9) Uani 1 1 d . . . . .
C101 C 0.4815(3) 0.6977(2) 0.80736(14) 0.0453(10) Uani 1 1 d . . . . .
H10D H 0.435124 0.702958 0.796315 0.054 Uiso 1 1 calc R U . . .
C102 C 0.5315(3) 0.7412(2) 0.78755(14) 0.0486(11) Uani 1 1 d . . . . .
H102 H 0.520197 0.776539 0.763278 0.058 Uiso 1 1 calc R U . . .
C103 C 0.5985(3) 0.7316(2) 0.80414(14) 0.0447(10) Uani 1 1 d . . . . .
C1A C 0.5654(2) 0.6357(2) 0.85960(14) 0.0419(9) Uani 1 1 d . . . . .
H1AA H 0.576790 0.600317 0.883859 0.050 Uiso 1 1 calc R U . . .
C106 C 0.6910(3) 0.6815(2) 0.84904(15) 0.0456(10) Uani 1 1 d . . . . .
C107 C 0.7133(3) 0.7419(2) 0.81662(16) 0.0477(10) Uani 1 1 d . . . . .
C108 C 0.7775(3) 0.7680(2) 0.81258(16) 0.0478(10) Uani 1 1 d . . . . .
C109 C 0.7932(3) 0.8310(2) 0.78084(16) 0.0500(11) Uani 1 1 d . . . . .
C110 C 0.8662(3) 0.8401(2) 0.78865(16) 0.0516(11) Uani 1 1 d . . . . .
C111 C 0.8902(3) 0.7869(2) 0.82175(18) 0.0548(12) Uani 1 1 d . . . . .
C112 C 0.9578(3) 0.7829(3) 0.8368(2) 0.0647(14) Uani 1 1 d . . . . .
H112 H 0.974231 0.747405 0.859695 0.078 Uiso 1 1 calc R U . . .
C113 C 1.0013(3) 0.8333(3) 0.8170(2) 0.0698(15) Uani 1 1 d . . . . .
H113 H 1.048231 0.831883 0.826439 0.084 Uiso 1 1 calc R U . . .
C114 C 0.9772(3) 0.8850(3) 0.7839(2) 0.0687(15) Uani 1 1 d . . . . .
C115 C 0.9107(3) 0.8888(3) 0.76857(19) 0.0619(13) Uani 1 1 d . . . . .
H115 H 0.895428 0.923654 0.744940 0.074 Uiso 1 1 calc R U . . .
S3 S 0.48907(17) 0.84310(14) 0.57015(10) 0.1315(11) Uani 1 1 d . U . . .
S4 S 1.12514(10) 0.64670(9) 0.77824(7) 0.0815(5) Uani 1 1 d . . . . .
O9 O 0.4235(6) 0.8443(9) 0.5910(3) 0.278(7) Uani 1 1 d . U . . .
O10 O 0.5045(4) 0.8064(3) 0.5354(2) 0.125(2) Uani 1 1 d . U . . .
O11 O 0.5082(8) 0.9113(4) 0.5522(5) 0.288(7) Uani 1 1 d . U . . .
O12 O 0.7689(3) 0.8646(2) 0.62320(14) 0.0788(13) Uani 1 1 d . . . . .
O13 O 0.8218(2) 0.64757(18) 0.74430(13) 0.0629(9) Uani 1 1 d . . . . .
O14 O 1.1229(3) 0.5801(2) 0.7743(2) 0.1089(19) Uani 1 1 d . . . . .
O15 O 1.1118(3) 0.6585(3) 0.82334(17) 0.0966(16) Uani 1 1 d . . . . .
O16 O 1.1935(3) 0.6728(4) 0.7549(3) 0.122(2) Uani 1 1 d . . . . .
N200 N 0.8831(3) 0.7931(2) 0.68109(14) 0.0580(11) Uani 1 1 d . . . . .
H200 H 0.879275 0.831363 0.662204 0.070 Uiso 1 1 calc R U . . .
N201 N 0.7099(3) 0.7191(2) 0.69237(14) 0.0578(10) Uani 1 1 d . . . . .
H201 H 0.713805 0.682747 0.713114 0.069 Uiso 1 1 calc R U . . .
C202 C 0.5864(4) 0.7148(4) 0.6707(2) 0.0775(18) Uani 1 1 d . . . . .
H202 H 0.576959 0.675045 0.691272 0.093 Uiso 1 1 calc R U . . .
C200 C 0.5519(5) 0.8070(4) 0.6096(3) 0.093(3) Uani 1 1 d . . . . .
C201 C 0.5352(4) 0.7489(5) 0.6407(3) 0.095(3) Uani 1 1 d . . . . .
H20C H 0.489659 0.732570 0.641397 0.114 Uiso 1 1 calc R U . . .
C203 C 0.6505(3) 0.7422(3) 0.66877(18) 0.0634(14) Uani 1 1 d . . . . .
C204 C 0.6642(4) 0.8021(3) 0.63819(19) 0.0700(17) Uani 1 1 d . . . . .
C205 C 0.6135(5) 0.8335(4) 0.6089(2) 0.091(2) Uani 1 1 d . . . . .
H205 H 0.622519 0.873536 0.588444 0.109 Uiso 1 1 calc R U . . .
C206 C 0.7347(4) 0.8179(3) 0.64374(18) 0.0646(15) Uani 1 1 d . . . . .
C207 C 0.7629(3) 0.7622(3) 0.67836(16) 0.0561(12) Uani 1 1 d . . . . .
C208 C 0.8292(3) 0.7530(2) 0.69382(16) 0.0527(11) Uani 1 1 d . . . . .
C209 C 0.8565(3) 0.6938(2) 0.72670(17) 0.0541(12) Uani 1 1 d . . . . .
C210 C 0.9314(3) 0.7053(2) 0.73045(17) 0.0559(12) Uani 1 1 d . . . . .
C211 C 0.9441(3) 0.7655(3) 0.70177(17) 0.0575(12) Uani 1 1 d . . . . .
C212 C 1.0117(4) 0.7908(3) 0.6970(2) 0.0711(16) Uani 1 1 d . . . . .
H212 H 1.020052 0.832026 0.677961 0.085 Uiso 1 1 calc R U . . .
C213 C 1.0654(4) 0.7527(3) 0.7215(2) 0.0714(15) Uani 1 1 d . . . . .
H213 H 1.111683 0.768313 0.719304 0.086 Uiso 1 1 calc R U . . .
C214 C 1.0536(4) 0.6932(3) 0.7488(2) 0.0696(16) Uani 1 1 d . . . . .
C215 C 0.9868(3) 0.6689(3) 0.75400(19) 0.0624(14) Uani 1 1 d . . . . .
H215 H 0.979281 0.627837 0.773502 0.075 Uiso 1 1 calc R U . . .
O17 O 0.8250(2) 0.5820(2) 0.95055(13) 0.0637(9) Uani 1 1 d . . . . .
O18 O 0.8969(2) 0.6243(3) 0.89293(18) 0.0933(16) Uani 1 1 d . . . . .
O19 O 0.8724(2) 0.5204(2) 0.90215(14) 0.0725(11) Uani 1 1 d . . . . .
O23 O 0.8311(3) 0.7116(2) 0.96170(18) 0.0873(13) Uani 1 1 d . . . . .
N308 N 0.8634(3) 0.5752(3) 0.91532(18) 0.0679(12) Uani 1 1 d . . . . .
O20 O 1.0747(2) 0.7895(2) 0.92491(15) 0.0753(11) Uani 1 1 d . . . . .
O21 O 0.1590(3) 0.8218(3) 0.98632(16) 0.0890(14) Uani 1 1 d . . . . .
O22 O 0.1721(3) 0.7586(3) 0.84896(18) 0.0921(14) Uani 1 1 d . . . . .
O24 O 0.3067(3) 0.3623(2) 0.63967(17) 0.0871(13) Uani 1 1 d . . . . .
O25 O 0.9328(3) 1.0058(3) 0.86304(19) 0.0924(14) Uani 1 1 d . . . . .
O26 O 0.9825(3) 0.6932(3) 0.9699(2) 0.1003(16) Uani 1 1 d . . . . .
O27 O 0.3118(3) 0.9441(3) 0.62122(17) 0.1043(18) Uani 1 1 d . . . . .
O28 O 0.9413(3) 1.0587(4) 0.6659(2) 0.122(2) Uani 1 1 d . . . . .
O29 O 0.3277(3) 0.6003(3) 0.76967(18) 0.1034(17) Uani 1 1 d . . . . .
O30 O 0.9702(3) 0.9016(3) 0.9295(2) 0.114(2) Uani 1 1 d . . . . .
O31 O 0.8211(5) 0.5177(4) 0.5389(2) 0.152(3) Uani 1 1 d . . . . .
O32 O 1.0188(4) 1.1418(3) 0.7448(3) 0.127(2) Uani 1 1 d . . . . .
O33 O 0.5742(4) 0.3461(3) 0.8024(2) 0.121(2) Uani 1 1 d . . . . .
O265 O 0.7828(7) 0.3479(4) 0.7547(4) 0.088(3) Uani 0.5 1 d . . P A 1
O264 O 0.7130(5) 0.3419(4) 0.8149(3) 0.077(2) Uani 0.5 1 d D U P B 2
O262 O 0.7352(5) 0.3493(5) 0.7342(3) 0.075(2) Uani 0.5 1 d D U P B 2
O263 O 0.8315(4) 0.3386(4) 0.7717(3) 0.072(2) Uani 0.5 1 d D U P B 2
N307 N 0.7579(5) 0.3448(7) 0.7749(3) 0.071(3) Uani 0.5 1 d D U P B 2
O34 O 0.4406(4) 0.4096(3) 0.8333(3) 0.133(2) Uani 1 1 d . . . . .
O36 O 1.1462(4) 0.5602(4) 0.6841(2) 0.126(2) Uani 1 1 d . . . . .
O37 O 0.3290(6) 0.8232(6) 0.9803(3) 0.206(5) Uani 1 1 d . U . . .
O38 O 1.0205(5) 0.2057(3) 0.8137(3) 0.144(3) Uani 1 1 d . . . . .
O39 O 0.5432(6) 1.1431(4) 0.6802(4) 0.090(3) Uani 0.5 1 d . . P . .
O300 O 0.5702(6) 1.1396(4) 0.7446(4) 0.095(4) Uani 0.5 1 d . . P . .
O302 O 0.4683(8) 1.1303(8) 0.7349(5) 0.137(5) Uani 0.5 1 d . . P . .
N300 N 0.5260(6) 1.1377(4) 0.7221(4) 0.063(3) Uani 0.5 1 d . . P . .
O304 O 0.8493(2) 0.4074(2) 0.64061(17) 0.0747(11) Uani 1 1 d . . . . .
O305 O 0.7372(3) 0.3994(2) 0.63136(19) 0.0887(14) Uani 1 1 d . . . . .
O306 O 0.76356(19) 0.48159(15) 0.65678(10) 0.0486(7) Uani 1 1 d . . . . .
N301 N 0.7837(3) 0.4290(2) 0.64273(15) 0.0551(10) Uani 1 1 d . . . . .
O311 O 0.4367(3) 1.0416(3) 0.84366(18) 0.0886(14) Uani 1 1 d . . . . .
O312 O 0.5404(3) 1.0616(3) 0.8599(2) 0.1072(19) Uani 1 1 d . . . . .
O313 O 0.5343(2) 0.98159(16) 0.82646(11) 0.0514(8) Uani 1 1 d . . . . .
N302 N 0.5037(3) 1.0276(2) 0.84333(15) 0.0566(10) 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
PD1 N13 2.020(4) . ?
PD1 N17 2.035(4) . ?
PD1 N1 2.045(4) . ?
PD1 N2 2.051(5) . ?
PD2 N20 2.014(4) . ?
PD2 N16 2.031(3) . ?
PD2 N4 2.061(4) . ?
PD2 N3 2.067(4) . ?
PD3 N31 2.033(4) . ?
PD3 N26 2.036(4) . ?
PD3 N6 2.061(4) . ?
PD3 N5 2.065(4) . ?
PD4 N28 2.028(4) . ?
PD4 N29 2.031(4) . ?
PD4 N7 2.052(5) . ?
PD4 N8 2.067(4) . ?
PD5 N22 2.021(4) . ?
PD5 N23 2.021(3) . ?
PD5 N9 2.050(4) . ?
PD5 N10 2.063(4) . ?
PD6 N35 2.011(5) . ?
PD6 N34 2.015(4) . ?
PD6 N12 2.056(5) . ?
PD6 N11 2.063(6) . ?
N1 C3 1.483(8) . ?
N1 C1 1.484(9) . ?
N1 C4 1.501(7) . ?
N2 C6 1.477(8) . ?
N2 C5 1.482(8) . ?
N2 C2 1.493(7) . ?
N3 C10 1.461(9) . ?
N3 C8 1.470(8) . ?
N3 C9 1.476(8) . ?
N4 C12 1.455(9) . ?
N4 C11 1.467(8) . ?
N4 C7 1.491(9) . ?
N5 C14 1.456(8) . ?
N5 C15 1.467(9) . ?
N5 C16 1.502(9) . ?
N6 C18 1.467(8) . ?
N6 C17 1.483(8) . ?
N6 C13 1.497(8) . ?
N7 C22 1.467(9) . ?
N7 C19 1.481(8) . ?
N7 C21 1.502(9) . ?
N8 C24 1.437(11) . ?
N8 C23 1.459(9) . ?
N8 C20 1.462(10) . ?
N9 C27 1.484(7) . ?
N9 C28 1.484(6) . ?
N9 C25 1.494(7) . ?
N10 C26 1.483(7) . ?
N10 C30 1.485(6) . ?
N10 C29 1.501(7) . ?
N11 C31 1.414(11) . ?
N11 C36 1.434(11) . ?
N11 C35 1.465(10) . ?
N12 C33 1.450(8) . ?
N12 C34 1.466(10) . ?
N12 C32 1.561(12) . ?
N13 C39 1.316(6) . ?
N13 C37 1.391(5) . ?
N14 C39 1.350(5) . ?
N14 C38 1.391(5) . ?
N14 C40 1.407(5) . ?
N15 C48 1.356(5) . ?
N15 C46 1.377(6) . ?
N15 C44 1.430(5) . ?
N16 C48 1.317(6) . ?
N16 C47 1.357(6) . ?
N17 C51 1.324(6) . ?
N17 C49 1.376(7) . ?
N18 C51 1.335(7) . ?
N18 C50 1.376(6) . ?
N18 C89 1.428(7) . ?
N19 C93 1.345(5) . ?
N19 C91 1.369(7) . ?
N19 C87 1.419(6) . ?
N20 C93 1.318(6) . ?
N20 C92 1.367(6) . ?
N21 C54 1.345(6) . ?
N21 C52 1.385(5) . ?
N21 C42 1.418(5) . ?
N22 C54 1.324(5) . ?
N22 C53 1.378(6) . ?
N23 C57 1.324(5) . ?
N23 C55 1.374(6) . ?
N24 C57 1.332(5) . ?
N24 C56 1.390(5) . ?
N24 C58 1.427(5) . ?
N25 C66 1.348(6) . ?
N25 C64 1.373(7) . ?
N25 C60 1.422(6) . ?
N26 C66 1.304(6) . ?
N26 C65 1.376(7) . ?
N27 C69 1.349(5) . ?
N27 C67 1.393(6) . ?
N27 C62 1.416(5) . ?
N28 C69 1.306(6) . ?
N28 C68 1.381(6) . ?
N29 C96 1.304(6) . ?
N29 C95 1.385(6) . ?
N30 C96 1.346(6) . ?
N30 C94 1.383(6) . ?
N30 C77 1.424(6) . ?
N31 C72 1.310(6) . ?
N31 C70 1.377(6) . ?
N32 C72 1.352(6) . ?
N32 C71 1.372(7) . ?
N32 C73 1.427(6) . ?
N33 C81 1.338(6) . ?
N33 C79 1.364(7) . ?
N33 C75 1.426(5) . ?
N34 C81 1.312(6) . ?
N34 C80 1.363(8) . ?
N35 C84 1.321(6) . ?
N35 C82 1.374(8) . ?
N36 C84 1.340(7) . ?
N36 C83 1.370(7) . ?
N36 C85 1.434(6) . ?
C1 C2 1.467(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.363(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.469(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.335(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.461(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.324(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.346(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.388(5) . ?
C40 C45 1.407(6) . ?
C41 C42 1.386(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(6) . ?
C43 C44 1.396(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.372(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.365(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.359(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.354(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.353(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.372(6) . ?
C58 C63 1.386(6) . ?
C59 C60 1.393(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.390(6) . ?
C61 C62 1.384(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.338(8) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.339(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.351(8) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.376(7) . ?
C73 C74 1.399(6) . ?
C74 C75 1.392(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.366(7) . ?
C76 C77 1.393(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.393(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.339(8) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.343(9) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.360(7) . ?
C85 C90 1.389(8) . ?
C86 C87 1.384(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.375(7) . ?
C88 C89 1.394(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.388(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.344(7) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C95 1.352(7) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
S1 O3 1.447(3) . ?
S1 O1 1.450(3) . ?
S1 O2 1.461(3) . ?
S1 C100 1.775(4) . ?
S2 O7 1.435(5) . ?
S2 O6 1.447(7) . ?
S2 O8 1.448(8) . ?
S2 C114 1.784(6) . ?
O4 C106 1.216(6) . ?
O5 C109 1.226(6) . ?
N100 C108 1.364(7) . ?
N100 C111 1.388(6) . ?
N100 H100 0.8800 . ?
N101 C107 1.366(7) . ?
N101 C103 1.389(6) . ?
N101 H101 0.8800 . ?
C104 C1A 1.382(6) . ?
C104 C103 1.408(6) . ?
C104 C106 1.472(7) . ?
C100 C1A 1.375(6) . ?
C100 C101 1.413(6) . ?
C101 C102 1.380(6) . ?
C101 H10D 0.9500 . ?
C102 C103 1.378(7) . ?
C102 H102 0.9500 . ?
C1A H1AA 0.9500 . ?
C106 C107 1.497(6) . ?
C107 C108 1.359(7) . ?
C108 C109 1.496(6) . ?
C109 C110 1.452(7) . ?
C110 C115 1.389(7) . ?
C110 C111 1.398(7) . ?
C111 C112 1.381(8) . ?
C112 C113 1.398(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.380(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.364(9) . ?
C115 H115 0.9500 . ?
S3 O9 1.297(11) . ?
S3 O10 1.398(7) . ?
S3 O11 1.482(11) . ?
S3 C200 1.767(7) . ?
S4 O14 1.416(5) . ?
S4 O15 1.421(6) . ?
S4 O16 1.487(6) . ?
S4 C214 1.763(6) . ?
O12 C206 1.245(8) . ?
O13 C209 1.222(7) . ?
N200 C208 1.357(7) . ?
N200 C211 1.368(7) . ?
N200 H200 0.8800 . ?
N201 C203 1.373(7) . ?
N201 C207 1.390(8) . ?
N201 H201 0.8800 . ?
C202 C203 1.380(10) . ?
C202 C201 1.421(10) . ?
C202 H202 0.9500 . ?
C200 C205 1.333(13) . ?
C200 C201 1.416(13) . ?
C201 H20C 0.9500 . ?
C203 C204 1.423(9) . ?
C204 C205 1.386(8) . ?
C204 C206 1.434(10) . ?
C205 H205 0.9500 . ?
C206 C207 1.482(7) . ?
C207 C208 1.352(8) . ?
C208 C209 1.491(6) . ?
C209 C210 1.467(8) . ?
C210 C215 1.379(7) . ?
C210 C211 1.400(8) . ?
C211 C212 1.408(9) . ?
C212 C213 1.381(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.367(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.381(9) . ?
C215 H215 0.9500 . ?
O17 N308 1.225(6) . ?
O18 N308 1.292(6) . ?
O19 N308 1.261(7) . ?
O264b N307 1.376(8) . ?
O262b N307 1.336(8) . ?
O263b N307 1.350(8) . ?
O39 N300 1.252(15) . ?
O300 N300 1.144(11) . ?
O302 N300 1.112(15) . ?
O304 N301 1.238(6) . ?
O305 N301 1.248(6) . ?
O306 N301 1.242(5) . ?
O311 N302 1.240(6) . ?
O312 N302 1.258(6) . ?
O313 N302 1.211(6) . ?

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
N13 PD1 N17 87.42(16) . . ?
N13 PD1 N1 178.08(17) . . ?
N17 PD1 N1 93.20(19) . . ?
N13 PD1 N2 93.58(17) . . ?
N17 PD1 N2 177.53(17) . . ?
N1 PD1 N2 85.7(2) . . ?
N20 PD2 N16 88.60(14) . . ?
N20 PD2 N4 91.93(17) . . ?
N16 PD2 N4 178.54(19) . . ?
N20 PD2 N3 176.60(19) . . ?
N16 PD2 N3 92.83(16) . . ?
N4 PD2 N3 86.57(19) . . ?
N31 PD3 N26 86.34(15) . . ?
N31 PD3 N6 178.96(18) . . ?
N26 PD3 N6 93.60(18) . . ?
N31 PD3 N5 93.81(17) . . ?
N26 PD3 N5 176.26(18) . . ?
N6 PD3 N5 86.18(19) . . ?
N28 PD4 N29 87.68(14) . . ?
N28 PD4 N7 93.15(17) . . ?
N29 PD4 N7 176.8(2) . . ?
N28 PD4 N8 178.0(2) . . ?
N29 PD4 N8 93.25(17) . . ?
N7 PD4 N8 85.82(19) . . ?
N22 PD5 N23 85.45(14) . . ?
N22 PD5 N9 94.45(16) . . ?
N23 PD5 N9 176.26(15) . . ?
N22 PD5 N10 178.63(15) . . ?
N23 PD5 N10 94.27(15) . . ?
N9 PD5 N10 85.92(17) . . ?
N35 PD6 N34 86.02(18) . . ?
N35 PD6 N12 179.4(2) . . ?
N34 PD6 N12 93.5(2) . . ?
N35 PD6 N11 93.3(2) . . ?
N34 PD6 N11 179.2(2) . . ?
N12 PD6 N11 87.1(3) . . ?
C3 N1 C1 107.7(5) . . ?
C3 N1 C4 109.3(5) . . ?
C1 N1 C4 110.5(5) . . ?
C3 N1 PD1 113.3(4) . . ?
C1 N1 PD1 106.1(3) . . ?
C4 N1 PD1 109.8(3) . . ?
C6 N2 C5 108.6(5) . . ?
C6 N2 C2 107.3(5) . . ?
C5 N2 C2 110.1(5) . . ?
C6 N2 PD1 113.1(4) . . ?
C5 N2 PD1 111.2(4) . . ?
C2 N2 PD1 106.4(4) . . ?
C10 N3 C8 109.0(6) . . ?
C10 N3 C9 108.4(7) . . ?
C8 N3 C9 111.9(6) . . ?
C10 N3 PD2 113.2(4) . . ?
C8 N3 PD2 104.9(4) . . ?
C9 N3 PD2 109.6(4) . . ?
C12 N4 C11 110.7(7) . . ?
C12 N4 C7 111.7(7) . . ?
C11 N4 C7 107.0(7) . . ?
C12 N4 PD2 111.7(4) . . ?
C11 N4 PD2 111.4(4) . . ?
C7 N4 PD2 104.1(4) . . ?
C14 N5 C15 110.7(6) . . ?
C14 N5 C16 110.5(5) . . ?
C15 N5 C16 108.3(6) . . ?
C14 N5 PD3 106.0(4) . . ?
C15 N5 PD3 112.0(4) . . ?
C16 N5 PD3 109.3(4) . . ?
C18 N6 C17 110.5(6) . . ?
C18 N6 C13 110.3(6) . . ?
C17 N6 C13 109.2(5) . . ?
C18 N6 PD3 109.2(3) . . ?
C17 N6 PD3 112.1(4) . . ?
C13 N6 PD3 105.4(4) . . ?
C22 N7 C19 110.2(7) . . ?
C22 N7 C21 108.3(7) . . ?
C19 N7 C21 110.4(6) . . ?
C22 N7 PD4 112.3(4) . . ?
C19 N7 PD4 105.5(4) . . ?
C21 N7 PD4 110.1(4) . . ?
C24 N8 C23 107.3(6) . . ?
C24 N8 C20 114.2(9) . . ?
C23 N8 C20 105.6(8) . . ?
C24 N8 PD4 112.2(4) . . ?
C23 N8 PD4 111.7(4) . . ?
C20 N8 PD4 105.7(4) . . ?
C27 N9 C28 107.5(5) . . ?
C27 N9 C25 108.1(4) . . ?
C28 N9 C25 113.1(5) . . ?
C27 N9 PD5 115.1(3) . . ?
C28 N9 PD5 108.3(3) . . ?
C25 N9 PD5 104.9(3) . . ?
C26 N10 C30 109.7(4) . . ?
C26 N10 C29 109.9(4) . . ?
C30 N10 C29 108.4(4) . . ?
C26 N10 PD5 106.3(3) . . ?
C30 N10 PD5 113.6(3) . . ?
C29 N10 PD5 108.9(3) . . ?
C31 N11 C36 104.9(10) . . ?
C31 N11 C35 111.4(6) . . ?
C36 N11 C35 110.6(9) . . ?
C31 N11 PD6 107.1(5) . . ?
C36 N11 PD6 111.4(5) . . ?
C35 N11 PD6 111.3(5) . . ?
C33 N12 C34 110.8(8) . . ?
C33 N12 C32 107.2(6) . . ?
C34 N12 C32 112.7(10) . . ?
C33 N12 PD6 113.6(4) . . ?
C34 N12 PD6 109.8(5) . . ?
C32 N12 PD6 102.5(6) . . ?
C39 N13 C37 106.6(4) . . ?
C39 N13 PD1 122.2(3) . . ?
C37 N13 PD1 131.1(3) . . ?
C39 N14 C38 107.0(4) . . ?
C39 N14 C40 125.7(4) . . ?
C38 N14 C40 127.3(3) . . ?
C48 N15 C46 108.0(3) . . ?
C48 N15 C44 125.0(4) . . ?
C46 N15 C44 127.0(4) . . ?
C48 N16 C47 108.2(4) . . ?
C48 N16 PD2 123.4(3) . . ?
C47 N16 PD2 128.4(3) . . ?
C51 N17 C49 106.8(5) . . ?
C51 N17 PD1 124.1(3) . . ?
C49 N17 PD1 129.0(4) . . ?
C51 N18 C50 108.1(5) . . ?
C51 N18 C89 125.0(4) . . ?
C50 N18 C89 126.9(5) . . ?
C93 N19 C91 107.3(4) . . ?
C93 N19 C87 125.8(4) . . ?
C91 N19 C87 127.0(4) . . ?
C93 N20 C92 107.0(4) . . ?
C93 N20 PD2 122.3(3) . . ?
C92 N20 PD2 130.7(3) . . ?
C54 N21 C52 108.0(4) . . ?
C54 N21 C42 125.2(4) . . ?
C52 N21 C42 126.8(4) . . ?
C54 N22 C53 107.5(4) . . ?
C54 N22 PD5 124.3(3) . . ?
C53 N22 PD5 126.6(3) . . ?
C57 N23 C55 106.9(3) . . ?
C57 N23 PD5 122.7(3) . . ?
C55 N23 PD5 128.9(3) . . ?
C57 N24 C56 107.0(3) . . ?
C57 N24 C58 125.5(4) . . ?
C56 N24 C58 127.5(4) . . ?
C66 N25 C64 106.5(4) . . ?
C66 N25 C60 124.1(4) . . ?
C64 N25 C60 129.3(4) . . ?
C66 N26 C65 107.2(4) . . ?
C66 N26 PD3 123.0(3) . . ?
C65 N26 PD3 129.5(3) . . ?
C69 N27 C67 107.0(4) . . ?
C69 N27 C62 125.5(4) . . ?
C67 N27 C62 127.5(4) . . ?
C69 N28 C68 107.4(4) . . ?
C69 N28 PD4 122.3(3) . . ?
C68 N28 PD4 129.7(3) . . ?
C96 N29 C95 107.4(4) . . ?
C96 N29 PD4 123.9(3) . . ?
C95 N29 PD4 128.6(3) . . ?
C96 N30 C94 106.8(4) . . ?
C96 N30 C77 125.7(4) . . ?
C94 N30 C77 127.4(4) . . ?
C72 N31 C70 107.8(4) . . ?
C72 N31 PD3 121.7(3) . . ?
C70 N31 PD3 129.7(4) . . ?
C72 N32 C71 107.2(4) . . ?
C72 N32 C73 124.7(4) . . ?
C71 N32 C73 128.1(4) . . ?
C81 N33 C79 106.7(4) . . ?
C81 N33 C75 126.2(4) . . ?
C79 N33 C75 127.1(5) . . ?
C81 N34 C80 106.7(4) . . ?
C81 N34 PD6 127.2(4) . . ?
C80 N34 PD6 125.3(3) . . ?
C84 N35 C82 107.0(5) . . ?
C84 N35 PD6 125.3(4) . . ?
C82 N35 PD6 126.4(3) . . ?
C84 N36 C83 107.5(5) . . ?
C84 N36 C85 125.0(5) . . ?
C83 N36 C85 127.5(5) . . ?
C2 C1 N1 110.7(5) . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 N2 109.7(6) . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
N2 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N4 116.0(7) . . ?
C8 C7 H7A 108.3 . . ?
N4 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
N4 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 N3 116.0(6) . . ?
C7 C8 H8A 108.3 . . ?
N3 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
N3 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C13 N6 111.4(5) . . ?
C14 C13 H13A 109.3 . . ?
N6 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
N6 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C14 C13 112.2(6) . . ?
N5 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N5 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N7 117.6(6) . . ?
C20 C19 H19A 107.9 . . ?
N7 C19 H19A 107.9 . . ?
C20 C19 H19B 107.9 . . ?
N7 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C19 C20 N8 117.6(8) . . ?
C19 C20 H20A 107.9 . . ?
N8 C20 H20A 107.9 . . ?
C19 C20 H20B 107.9 . . ?
N8 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N9 110.5(4) . . ?
C26 C25 H25A 109.5 . . ?
N9 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
N9 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 N10 110.8(4) . . ?
C25 C26 H26A 109.5 . . ?
N10 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
N10 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N9 C27 H27A 109.5 . . ?
N9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N9 C28 H28A 109.5 . . ?
N9 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N9 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N11 119.7(7) . . ?
C32 C31 H31A 107.4 . . ?
N11 C31 H31A 107.4 . . ?
C32 C31 H31B 107.4 . . ?
N11 C31 H31B 107.4 . . ?
H31A C31 H31B 106.9 . . ?
C31 C32 N12 118.2(6) . . ?
C31 C32 H32A 107.8 . . ?
N12 C32 H32A 107.8 . . ?
C31 C32 H32B 107.8 . . ?
N12 C32 H32B 107.8 . . ?
H32A C32 H32B 107.1 . . ?
N12 C33 H33A 109.5 . . ?
N12 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N12 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N12 C34 H34A 109.5 . . ?
N12 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N12 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N11 C35 H35A 109.5 . . ?
N11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N11 C36 H36A 109.5 . . ?
N11 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N11 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N13 108.9(4) . . ?
C38 C37 H37 125.6 . . ?
N13 C37 H37 125.6 . . ?
C37 C38 N14 106.7(4) . . ?
C37 C38 H38 126.7 . . ?
N14 C38 H38 126.7 . . ?
N13 C39 N14 110.9(4) . . ?
N13 C39 H39 124.6 . . ?
N14 C39 H39 124.6 . . ?
C41 C40 C45 120.5(4) . . ?
C41 C40 N14 119.9(4) . . ?
C45 C40 N14 119.5(4) . . ?
C42 C41 C40 118.3(4) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C43 C42 C41 122.3(4) . . ?
C43 C42 N21 119.0(4) . . ?
C41 C42 N21 118.6(4) . . ?
C42 C43 C44 118.4(4) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C45 C44 C43 121.2(4) . . ?
C45 C44 N15 119.7(4) . . ?
C43 C44 N15 119.0(4) . . ?
C44 C45 C40 119.1(4) . . ?
C44 C45 H45 120.5 . . ?
C40 C45 H45 120.5 . . ?
C47 C46 N15 105.7(4) . . ?
C47 C46 H46 127.1 . . ?
N15 C46 H46 127.1 . . ?
N16 C47 C46 108.9(4) . . ?
N16 C47 H47 125.6 . . ?
C46 C47 H47 125.6 . . ?
N16 C48 N15 109.2(4) . . ?
N16 C48 H48 125.4 . . ?
N15 C48 H48 125.4 . . ?
C50 C49 N17 108.7(5) . . ?
C50 C49 H49 125.7 . . ?
N17 C49 H49 125.7 . . ?
C49 C50 N18 106.2(5) . . ?
C49 C50 H50 126.9 . . ?
N18 C50 H50 126.9 . . ?
N17 C51 N18 110.3(5) . . ?
N17 C51 H51 124.8 . . ?
N18 C51 H51 124.8 . . ?
C53 C52 N21 106.2(4) . . ?
C53 C52 H52 126.9 . . ?
N21 C52 H52 126.9 . . ?
C52 C53 N22 108.6(4) . . ?
C52 C53 H53 125.7 . . ?
N22 C53 H53 125.7 . . ?
N22 C54 N21 109.6(4) . . ?
N22 C54 H54 125.2 . . ?
N21 C54 H54 125.2 . . ?
C56 C55 N23 108.5(4) . . ?
C56 C55 H55 125.8 . . ?
N23 C55 H55 125.8 . . ?
C55 C56 N24 106.7(4) . . ?
C55 C56 H56 126.7 . . ?
N24 C56 H56 126.7 . . ?
N23 C57 N24 110.9(4) . . ?
N23 C57 H57 124.5 . . ?
N24 C57 H57 124.5 . . ?
C59 C58 C63 122.2(4) . . ?
C59 C58 N24 119.6(4) . . ?
C63 C58 N24 118.2(4) . . ?
C58 C59 C60 117.8(4) . . ?
C58 C59 H59 121.1 . . ?
C60 C59 H59 121.1 . . ?
C61 C60 C59 121.7(4) . . ?
C61 C60 N25 117.8(4) . . ?
C59 C60 N25 120.4(4) . . ?
C62 C61 C60 118.5(4) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C61 C62 C63 121.0(4) . . ?
C61 C62 N27 119.3(4) . . ?
C63 C62 N27 119.6(4) . . ?
C58 C63 C62 118.6(4) . . ?
C58 C63 H63 120.7 . . ?
C62 C63 H63 120.7 . . ?
C65 C64 N25 107.5(5) . . ?
C65 C64 H64 126.2 . . ?
N25 C64 H64 126.2 . . ?
C64 C65 N26 108.2(5) . . ?
C64 C65 H65 125.9 . . ?
N26 C65 H65 125.9 . . ?
N26 C66 N25 110.6(4) . . ?
N26 C66 H66 124.7 . . ?
N25 C66 H66 124.7 . . ?
C68 C67 N27 106.5(4) . . ?
C68 C67 H67 126.8 . . ?
N27 C67 H67 126.8 . . ?
C67 C68 N28 108.8(4) . . ?
C67 C68 H68 125.6 . . ?
N28 C68 H68 125.6 . . ?
N28 C69 N27 110.3(4) . . ?
N28 C69 H69 124.8 . . ?
N27 C69 H69 124.8 . . ?
C71 C70 N31 107.9(5) . . ?
C71 C70 H70 126.1 . . ?
N31 C70 H70 126.1 . . ?
C70 C71 N32 107.2(5) . . ?
C70 C71 H71 126.4 . . ?
N32 C71 H71 126.4 . . ?
N31 C72 N32 109.9(4) . . ?
N31 C72 H72 125.1 . . ?
N32 C72 H72 125.1 . . ?
C78 C73 C74 121.1(4) . . ?
C78 C73 N32 119.1(4) . . ?
C74 C73 N32 119.8(4) . . ?
C75 C74 C73 118.5(4) . . ?
C75 C74 H74 120.8 . . ?
C73 C74 H74 120.8 . . ?
C76 C75 C74 122.0(4) . . ?
C76 C75 N33 120.0(5) . . ?
C74 C75 N33 118.1(4) . . ?
C75 C76 C77 118.2(5) . . ?
C75 C76 H76 120.9 . . ?
C77 C76 H76 120.9 . . ?
C76 C77 C78 121.9(4) . . ?
C76 C77 N30 119.4(4) . . ?
C78 C77 N30 118.8(4) . . ?
C73 C78 C77 118.3(4) . . ?
C73 C78 H78 120.8 . . ?
C77 C78 H78 120.8 . . ?
C80 C79 N33 107.3(5) . . ?
C80 C79 H79 126.3 . . ?
N33 C79 H79 126.3 . . ?
C79 C80 N34 108.6(5) . . ?
C79 C80 H80 125.7 . . ?
N34 C80 H80 125.7 . . ?
N34 C81 N33 110.7(5) . . ?
N34 C81 H81 124.6 . . ?
N33 C81 H81 124.6 . . ?
C83 C82 N35 108.5(5) . . ?
C83 C82 H82 125.8 . . ?
N35 C82 H82 125.8 . . ?
C82 C83 N36 107.0(6) . . ?
C82 C83 H83 126.5 . . ?
N36 C83 H83 126.5 . . ?
N35 C84 N36 110.0(5) . . ?
N35 C84 H84 125.0 . . ?
N36 C84 H84 125.0 . . ?
C86 C85 C90 122.5(4) . . ?
C86 C85 N36 118.3(5) . . ?
C90 C85 N36 119.2(5) . . ?
C85 C86 C87 118.8(5) . . ?
C85 C86 H86 120.6 . . ?
C87 C86 H86 120.6 . . ?
C88 C87 C86 121.4(5) . . ?
C88 C87 N19 118.9(4) . . ?
C86 C87 N19 119.7(4) . . ?
C87 C88 C89 118.4(4) . . ?
C87 C88 H88 120.8 . . ?
C89 C88 H88 120.8 . . ?
C90 C89 C88 121.5(5) . . ?
C90 C89 N18 120.7(5) . . ?
C88 C89 N18 117.8(4) . . ?
C89 C90 C85 117.3(5) . . ?
C89 C90 H90 121.3 . . ?
C85 C90 H90 121.3 . . ?
C92 C91 N19 106.8(5) . . ?
C92 C91 H91 126.6 . . ?
N19 C91 H91 126.6 . . ?
C91 C92 N20 108.9(5) . . ?
C91 C92 H92 125.6 . . ?
N20 C92 H92 125.6 . . ?
N20 C93 N19 110.1(4) . . ?
N20 C93 H93 125.0 . . ?
N19 C93 H93 125.0 . . ?
C95 C94 N30 107.0(4) . . ?
C95 C94 H94 126.5 . . ?
N30 C94 H94 126.5 . . ?
C94 C95 N29 107.9(4) . . ?
C94 C95 H95 126.1 . . ?
N29 C95 H95 126.1 . . ?
N29 C96 N30 110.8(4) . . ?
N29 C96 H96 124.6 . . ?
N30 C96 H96 124.6 . . ?
O3 S1 O1 113.5(2) . . ?
O3 S1 O2 112.6(2) . . ?
O1 S1 O2 112.62(19) . . ?
O3 S1 C100 106.2(2) . . ?
O1 S1 C100 105.54(19) . . ?
O2 S1 C100 105.66(19) . . ?
O7 S2 O6 112.2(4) . . ?
O7 S2 O8 116.8(4) . . ?
O6 S2 O8 109.6(5) . . ?
O7 S2 C114 106.6(3) . . ?
O6 S2 C114 106.1(3) . . ?
O8 S2 C114 104.8(4) . . ?
C108 N100 C111 109.5(4) . . ?
C108 N100 H100 125.2 . . ?
C111 N100 H100 125.2 . . ?
C107 N101 C103 110.4(4) . . ?
C107 N101 H101 124.8 . . ?
C103 N101 H101 124.8 . . ?
C1A C104 C103 120.6(4) . . ?
C1A C104 C106 131.2(4) . . ?
C103 C104 C106 108.2(4) . . ?
C1A C100 C101 120.7(4) . . ?
C1A C100 S1 118.2(3) . . ?
C101 C100 S1 121.1(4) . . ?
C102 C101 C100 121.1(5) . . ?
C102 C101 H10D 119.4 . . ?
C100 C101 H10D 119.4 . . ?
C103 C102 C101 117.8(4) . . ?
C103 C102 H102 121.1 . . ?
C101 C102 H102 121.1 . . ?
C102 C103 N101 129.4(4) . . ?
C102 C103 C104 121.3(4) . . ?
N101 C103 C104 109.3(4) . . ?
C100 C1A C104 118.5(4) . . ?
C100 C1A H1AA 120.8 . . ?
C104 C1A H1AA 120.8 . . ?
O4 C106 C104 130.1(4) . . ?
O4 C106 C107 126.4(4) . . ?
C104 C106 C107 103.5(4) . . ?
C108 C107 N101 124.1(4) . . ?
C108 C107 C106 127.2(5) . . ?
N101 C107 C106 108.6(4) . . ?
C107 C108 N100 128.3(4) . . ?
C107 C108 C109 123.4(5) . . ?
N100 C108 C109 108.4(4) . . ?
O5 C109 C110 131.2(4) . . ?
O5 C109 C108 124.6(5) . . ?
C110 C109 C108 104.2(4) . . ?
C115 C110 C111 121.1(5) . . ?
C115 C110 C109 131.1(5) . . ?
C111 C110 C109 107.8(4) . . ?
C112 C111 N100 129.0(5) . . ?
C112 C111 C110 120.8(5) . . ?
N100 C111 C110 110.2(5) . . ?
C111 C112 C113 117.2(6) . . ?
C111 C112 H112 121.4 . . ?
C113 C112 H112 121.4 . . ?
C114 C113 C112 121.3(6) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C115 C114 C113 121.7(5) . . ?
C115 C114 S2 117.9(5) . . ?
C113 C114 S2 120.4(5) . . ?
C114 C115 C110 117.8(6) . . ?
C114 C115 H115 121.1 . . ?
C110 C115 H115 121.1 . . ?
O9 S3 O10 116.7(8) . . ?
O9 S3 O11 110.8(9) . . ?
O10 S3 O11 108.9(8) . . ?
O9 S3 C200 109.0(6) . . ?
O10 S3 C200 105.3(3) . . ?
O11 S3 C200 105.5(5) . . ?
O14 S4 O15 114.5(4) . . ?
O14 S4 O16 112.2(4) . . ?
O15 S4 O16 111.0(4) . . ?
O14 S4 C214 105.5(3) . . ?
O15 S4 C214 106.7(3) . . ?
O16 S4 C214 106.2(4) . . ?
C208 N200 C211 110.4(4) . . ?
C208 N200 H200 124.8 . . ?
C211 N200 H200 124.8 . . ?
C203 N201 C207 109.3(5) . . ?
C203 N201 H201 125.3 . . ?
C207 N201 H201 125.3 . . ?
C203 C202 C201 117.0(8) . . ?
C203 C202 H202 121.5 . . ?
C201 C202 H202 121.5 . . ?
C205 C200 C201 122.1(7) . . ?
C205 C200 S3 120.2(7) . . ?
C201 C200 S3 117.6(7) . . ?
C200 C201 C202 120.0(8) . . ?
C200 C201 H20C 120.0 . . ?
C202 C201 H20C 120.0 . . ?
N201 C203 C202 129.4(6) . . ?
N201 C203 C204 109.3(6) . . ?
C202 C203 C204 121.3(6) . . ?
C205 C204 C203 120.2(7) . . ?
C205 C204 C206 131.2(7) . . ?
C203 C204 C206 108.5(5) . . ?
C200 C205 C204 119.3(8) . . ?
C200 C205 H205 120.4 . . ?
C204 C205 H205 120.4 . . ?
O12 C206 C204 130.1(5) . . ?
O12 C206 C207 125.5(6) . . ?
C204 C206 C207 104.2(5) . . ?
C208 C207 N201 124.6(5) . . ?
C208 C207 C206 126.8(6) . . ?
N201 C207 C206 108.6(5) . . ?
C207 C208 N200 127.0(5) . . ?
C207 C208 C209 124.6(5) . . ?
N200 C208 C209 108.4(5) . . ?
O13 C209 C210 131.2(5) . . ?
O13 C209 C208 125.1(5) . . ?
C210 C209 C208 103.7(5) . . ?
C215 C210 C211 119.3(6) . . ?
C215 C210 C209 133.4(5) . . ?
C211 C210 C209 107.2(5) . . ?
N200 C211 C210 110.2(5) . . ?
N200 C211 C212 128.1(5) . . ?
C210 C211 C212 121.7(5) . . ?
C213 C212 C211 116.8(6) . . ?
C213 C212 H212 121.6 . . ?
C211 C212 H212 121.6 . . ?
C214 C213 C212 121.6(6) . . ?
C214 C213 H213 119.2 . . ?
C212 C213 H213 119.2 . . ?
C213 C214 C215 121.6(6) . . ?
C213 C214 S4 119.1(5) . . ?
C215 C214 S4 119.3(5) . . ?
C210 C215 C214 119.0(6) . . ?
C210 C215 H215 120.5 . . ?
C214 C215 H215 120.5 . . ?
O17 N308 O19 120.6(5) . . ?
O17 N308 O18 118.8(6) . . ?
O19 N308 O18 120.6(6) . . ?
O262b N307b O263 110.6(9) . . ?
O262b N307b O264 124.9(9) . . ?
O263b N307b O264 124.3(9) . . ?
O302 N300 O300 124.4(15) . . ?
O302 N300 O39 117.0(12) . . ?
O300 N300 O39 118.7(13) . . ?
O304 N301 O306 119.0(4) . . ?
O304 N301 O305 122.0(5) . . ?
O306 N301 O305 119.0(5) . . ?
O313 N302 O311 120.0(5) . . ?
O313 N302 O312 119.7(5) . . ?
O311 N302 O312 120.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 160.6(5) . . . . ?
C4 N1 C1 C2 -80.0(6) . . . . ?
PD1 N1 C1 C2 39.0(6) . . . . ?
N1 C1 C2 N2 -52.6(7) . . . . ?
C6 N2 C2 C1 159.1(6) . . . . ?
C5 N2 C2 C1 -82.9(7) . . . . ?
PD1 N2 C2 C1 37.8(6) . . . . ?
C12 N4 C7 C8 -89.9(10) . . . . ?
C11 N4 C7 C8 148.8(10) . . . . ?
PD2 N4 C7 C8 30.8(11) . . . . ?
N4 C7 C8 N3 -42.6(14) . . . . ?
C10 N3 C8 C7 150.5(10) . . . . ?
C9 N3 C8 C7 -89.7(10) . . . . ?
PD2 N3 C8 C7 29.0(11) . . . . ?
C18 N6 C13 C14 -82.6(7) . . . . ?
C17 N6 C13 C14 155.8(6) . . . . ?
PD3 N6 C13 C14 35.2(7) . . . . ?
C15 N5 C14 C13 158.8(6) . . . . ?
C16 N5 C14 C13 -81.1(7) . . . . ?
PD3 N5 C14 C13 37.1(7) . . . . ?
N6 C13 C14 N5 -50.5(9) . . . . ?
C22 N7 C19 C20 -145.7(12) . . . . ?
C21 N7 C19 C20 94.7(12) . . . . ?
PD4 N7 C19 C20 -24.2(12) . . . . ?
N7 C19 C20 N8 34.2(18) . . . . ?
C24 N8 C20 C19 99.9(13) . . . . ?
C23 N8 C20 C19 -142.4(12) . . . . ?
PD4 N8 C20 C19 -24.0(15) . . . . ?
C27 N9 C25 C26 165.1(5) . . . . ?
C28 N9 C25 C26 -75.9(6) . . . . ?
PD5 N9 C25 C26 41.8(5) . . . . ?
N9 C25 C26 N10 -53.1(6) . . . . ?
C30 N10 C26 C25 158.0(5) . . . . ?
C29 N10 C26 C25 -82.9(6) . . . . ?
PD5 N10 C26 C25 34.8(5) . . . . ?
C36 N11 C31 C32 136.3(12) . . . . ?
C35 N11 C31 C32 -104.0(12) . . . . ?
PD6 N11 C31 C32 17.9(12) . . . . ?
N11 C31 C32 N12 -28.4(18) . . . . ?
C33 N12 C32 C31 141.7(12) . . . . ?
C34 N12 C32 C31 -96.2(15) . . . . ?
PD6 N12 C32 C31 21.8(14) . . . . ?
C39 N13 C37 C38 0.4(5) . . . . ?
PD1 N13 C37 C38 177.0(3) . . . . ?
N13 C37 C38 N14 -0.5(5) . . . . ?
C39 N14 C38 C37 0.5(5) . . . . ?
C40 N14 C38 C37 -179.7(4) . . . . ?
C37 N13 C39 N14 -0.1(5) . . . . ?
PD1 N13 C39 N14 -177.1(3) . . . . ?
C38 N14 C39 N13 -0.2(5) . . . . ?
C40 N14 C39 N13 180.0(4) . . . . ?
C39 N14 C40 C41 164.1(4) . . . . ?
C38 N14 C40 C41 -15.6(6) . . . . ?
C39 N14 C40 C45 -18.1(6) . . . . ?
C38 N14 C40 C45 162.1(4) . . . . ?
C45 C40 C41 C42 2.0(6) . . . . ?
N14 C40 C41 C42 179.7(4) . . . . ?
C40 C41 C42 C43 0.8(6) . . . . ?
C40 C41 C42 N21 -178.7(4) . . . . ?
C54 N21 C42 C43 -41.6(6) . . . . ?
C52 N21 C42 C43 139.9(5) . . . . ?
C54 N21 C42 C41 138.0(4) . . . . ?
C52 N21 C42 C41 -40.5(6) . . . . ?
C41 C42 C43 C44 -1.5(7) . . . . ?
N21 C42 C43 C44 178.0(4) . . . . ?
C42 C43 C44 C45 -0.6(6) . . . . ?
C42 C43 C44 N15 178.5(4) . . . . ?
C48 N15 C44 C45 28.4(6) . . . . ?
C46 N15 C44 C45 -154.3(4) . . . . ?
C48 N15 C44 C43 -150.7(4) . . . . ?
C46 N15 C44 C43 26.6(6) . . . . ?
C43 C44 C45 C40 3.3(6) . . . . ?
N15 C44 C45 C40 -175.8(4) . . . . ?
C41 C40 C45 C44 -4.0(6) . . . . ?
N14 C40 C45 C44 178.3(4) . . . . ?
C48 N15 C46 C47 -1.1(5) . . . . ?
C44 N15 C46 C47 -178.8(4) . . . . ?
C48 N16 C47 C46 -1.2(5) . . . . ?
PD2 N16 C47 C46 -178.4(3) . . . . ?
N15 C46 C47 N16 1.4(5) . . . . ?
C47 N16 C48 N15 0.5(5) . . . . ?
PD2 N16 C48 N15 177.9(3) . . . . ?
C46 N15 C48 N16 0.4(5) . . . . ?
C44 N15 C48 N16 178.1(4) . . . . ?
C51 N17 C49 C50 -0.8(6) . . . . ?
PD1 N17 C49 C50 -177.5(3) . . . . ?
N17 C49 C50 N18 0.8(6) . . . . ?
C51 N18 C50 C49 -0.4(6) . . . . ?
C89 N18 C50 C49 179.5(5) . . . . ?
C49 N17 C51 N18 0.5(5) . . . . ?
PD1 N17 C51 N18 177.4(3) . . . . ?
C50 N18 C51 N17 -0.1(6) . . . . ?
C89 N18 C51 N17 -180.0(4) . . . . ?
C54 N21 C52 C53 0.7(5) . . . . ?
C42 N21 C52 C53 179.4(4) . . . . ?
N21 C52 C53 N22 -0.2(5) . . . . ?
C54 N22 C53 C52 -0.3(5) . . . . ?
PD5 N22 C53 C52 -166.3(3) . . . . ?
C53 N22 C54 N21 0.7(5) . . . . ?
PD5 N22 C54 N21 167.2(3) . . . . ?
C52 N21 C54 N22 -0.9(5) . . . . ?
C42 N21 C54 N22 -179.6(4) . . . . ?
C57 N23 C55 C56 1.7(5) . . . . ?
PD5 N23 C55 C56 167.8(3) . . . . ?
N23 C55 C56 N24 -0.5(5) . . . . ?
C57 N24 C56 C55 -0.9(5) . . . . ?
C58 N24 C56 C55 176.8(4) . . . . ?
C55 N23 C57 N24 -2.3(5) . . . . ?
PD5 N23 C57 N24 -169.5(3) . . . . ?
C56 N24 C57 N23 2.0(5) . . . . ?
C58 N24 C57 N23 -175.7(4) . . . . ?
C57 N24 C58 C59 -163.8(4) . . . . ?
C56 N24 C58 C59 18.9(6) . . . . ?
C57 N24 C58 C63 19.1(6) . . . . ?
C56 N24 C58 C63 -158.1(4) . . . . ?
C63 C58 C59 C60 -0.9(6) . . . . ?
N24 C58 C59 C60 -177.8(4) . . . . ?
C58 C59 C60 C61 -2.0(6) . . . . ?
C58 C59 C60 N25 175.0(4) . . . . ?
C66 N25 C60 C61 41.3(6) . . . . ?
C64 N25 C60 C61 -143.5(6) . . . . ?
C66 N25 C60 C59 -135.8(4) . . . . ?
C64 N25 C60 C59 39.4(7) . . . . ?
C59 C60 C61 C62 2.7(6) . . . . ?
N25 C60 C61 C62 -174.4(4) . . . . ?
C60 C61 C62 C63 -0.6(6) . . . . ?
C60 C61 C62 N27 175.6(4) . . . . ?
C69 N27 C62 C61 -20.2(6) . . . . ?
C67 N27 C62 C61 157.6(4) . . . . ?
C69 N27 C62 C63 156.1(4) . . . . ?
C67 N27 C62 C63 -26.2(6) . . . . ?
C59 C58 C63 C62 2.9(6) . . . . ?
N24 C58 C63 C62 179.9(4) . . . . ?
C61 C62 C63 C58 -2.2(6) . . . . ?
N27 C62 C63 C58 -178.3(4) . . . . ?
C66 N25 C64 C65 -0.4(7) . . . . ?
C60 N25 C64 C65 -176.2(5) . . . . ?
N25 C64 C65 N26 0.3(8) . . . . ?
C66 N26 C65 C64 -0.2(7) . . . . ?
PD3 N26 C65 C64 -175.5(4) . . . . ?
C65 N26 C66 N25 0.0(6) . . . . ?
PD3 N26 C66 N25 175.6(3) . . . . ?
C64 N25 C66 N26 0.2(6) . . . . ?
C60 N25 C66 N26 176.4(4) . . . . ?
C69 N27 C67 C68 -0.1(5) . . . . ?
C62 N27 C67 C68 -178.2(4) . . . . ?
N27 C67 C68 N28 0.0(5) . . . . ?
C69 N28 C68 C67 0.1(5) . . . . ?
PD4 N28 C68 C67 171.4(3) . . . . ?
C68 N28 C69 N27 -0.2(5) . . . . ?
PD4 N28 C69 N27 -172.2(3) . . . . ?
C67 N27 C69 N28 0.2(5) . . . . ?
C62 N27 C69 N28 178.3(4) . . . . ?
C72 N31 C70 C71 0.0(6) . . . . ?
PD3 N31 C70 C71 170.2(4) . . . . ?
N31 C70 C71 N32 -0.4(6) . . . . ?
C72 N32 C71 C70 0.6(6) . . . . ?
C73 N32 C71 C70 -179.5(4) . . . . ?
C70 N31 C72 N32 0.4(5) . . . . ?
PD3 N31 C72 N32 -170.8(3) . . . . ?
C71 N32 C72 N31 -0.6(5) . . . . ?
C73 N32 C72 N31 179.4(4) . . . . ?
C72 N32 C73 C78 -15.1(6) . . . . ?
C71 N32 C73 C78 164.9(5) . . . . ?
C72 N32 C73 C74 166.8(4) . . . . ?
C71 N32 C73 C74 -13.1(7) . . . . ?
C78 C73 C74 C75 1.9(7) . . . . ?
N32 C73 C74 C75 179.9(4) . . . . ?
C73 C74 C75 C76 0.7(7) . . . . ?
C73 C74 C75 N33 -179.7(4) . . . . ?
C81 N33 C75 C76 -19.5(8) . . . . ?
C79 N33 C75 C76 158.1(6) . . . . ?
C81 N33 C75 C74 160.9(5) . . . . ?
C79 N33 C75 C74 -21.5(9) . . . . ?
C74 C75 C76 C77 -1.1(7) . . . . ?
N33 C75 C76 C77 179.3(4) . . . . ?
C75 C76 C77 C78 -1.0(7) . . . . ?
C75 C76 C77 N30 176.8(4) . . . . ?
C96 N30 C77 C76 -152.0(4) . . . . ?
C94 N30 C77 C76 23.6(6) . . . . ?
C96 N30 C77 C78 25.9(6) . . . . ?
C94 N30 C77 C78 -158.5(4) . . . . ?
C74 C73 C78 C77 -3.9(7) . . . . ?
N32 C73 C78 C77 178.1(4) . . . . ?
C76 C77 C78 C73 3.5(6) . . . . ?
N30 C77 C78 C73 -174.4(4) . . . . ?
C81 N33 C79 C80 -0.8(8) . . . . ?
C75 N33 C79 C80 -178.7(6) . . . . ?
N33 C79 C80 N34 1.0(9) . . . . ?
C81 N34 C80 C79 -0.8(8) . . . . ?
PD6 N34 C80 C79 -171.5(5) . . . . ?
C80 N34 C81 N33 0.3(7) . . . . ?
PD6 N34 C81 N33 170.8(4) . . . . ?
C79 N33 C81 N34 0.3(7) . . . . ?
C75 N33 C81 N34 178.3(5) . . . . ?
C84 N35 C82 C83 1.1(8) . . . . ?
PD6 N35 C82 C83 168.7(5) . . . . ?
N35 C82 C83 N36 -1.4(9) . . . . ?
C84 N36 C83 C82 1.3(8) . . . . ?
C85 N36 C83 C82 178.8(6) . . . . ?
C82 N35 C84 N36 -0.3(6) . . . . ?
PD6 N35 C84 N36 -168.1(3) . . . . ?
C83 N36 C84 N35 -0.6(6) . . . . ?
C85 N36 C84 N35 -178.2(5) . . . . ?
C84 N36 C85 C86 37.7(7) . . . . ?
C83 N36 C85 C86 -139.4(7) . . . . ?
C84 N36 C85 C90 -143.1(5) . . . . ?
C83 N36 C85 C90 39.7(9) . . . . ?
C90 C85 C86 C87 0.9(8) . . . . ?
N36 C85 C86 C87 -179.9(5) . . . . ?
C85 C86 C87 C88 0.4(8) . . . . ?
C85 C86 C87 N19 -177.5(5) . . . . ?
C93 N19 C87 C88 -19.1(7) . . . . ?
C91 N19 C87 C88 161.0(5) . . . . ?
C93 N19 C87 C86 158.9(5) . . . . ?
C91 N19 C87 C86 -21.1(8) . . . . ?
C86 C87 C88 C89 -2.0(8) . . . . ?
N19 C87 C88 C89 175.9(5) . . . . ?
C87 C88 C89 C90 2.5(8) . . . . ?
C87 C88 C89 N18 -176.7(5) . . . . ?
C51 N18 C89 C90 -137.0(5) . . . . ?
C50 N18 C89 C90 43.1(8) . . . . ?
C51 N18 C89 C88 42.2(7) . . . . ?
C50 N18 C89 C88 -137.7(5) . . . . ?
C88 C89 C90 C85 -1.2(8) . . . . ?
N18 C89 C90 C85 177.9(5) . . . . ?
C86 C85 C90 C89 -0.5(8) . . . . ?
N36 C85 C90 C89 -179.7(5) . . . . ?
C93 N19 C91 C92 0.1(6) . . . . ?
C87 N19 C91 C92 -180.0(5) . . . . ?
N19 C91 C92 N20 0.0(7) . . . . ?
C93 N20 C92 C91 -0.1(6) . . . . ?
PD2 N20 C92 C91 -179.3(4) . . . . ?
C92 N20 C93 N19 0.2(5) . . . . ?
PD2 N20 C93 N19 179.5(3) . . . . ?
C91 N19 C93 N20 -0.2(5) . . . . ?
C87 N19 C93 N20 179.9(4) . . . . ?
C96 N30 C94 C95 -1.0(5) . . . . ?
C77 N30 C94 C95 -177.2(4) . . . . ?
N30 C94 C95 N29 1.1(5) . . . . ?
C96 N29 C95 C94 -0.8(5) . . . . ?
PD4 N29 C95 C94 -178.4(3) . . . . ?
C95 N29 C96 N30 0.2(5) . . . . ?
PD4 N29 C96 N30 177.9(3) . . . . ?
C94 N30 C96 N29 0.5(5) . . . . ?
C77 N30 C96 N29 176.8(4) . . . . ?
O3 S1 C100 C1A 174.7(3) . . . . ?
O1 S1 C100 C1A 54.0(4) . . . . ?
O2 S1 C100 C1A -65.5(4) . . . . ?
O3 S1 C100 C101 -3.3(4) . . . . ?
O1 S1 C100 C101 -124.0(4) . . . . ?
O2 S1 C100 C101 116.5(4) . . . . ?
C1A C100 C101 C102 -1.9(7) . . . . ?
S1 C100 C101 C102 176.1(3) . . . . ?
C100 C101 C102 C103 0.7(7) . . . . ?
C101 C102 C103 N101 -177.7(4) . . . . ?
C101 C102 C103 C104 1.5(7) . . . . ?
C107 N101 C103 C102 -179.9(5) . . . . ?
C107 N101 C103 C104 0.7(5) . . . . ?
C1A C104 C103 C102 -2.7(7) . . . . ?
C106 C104 C103 C102 179.6(4) . . . . ?
C1A C104 C103 N101 176.7(4) . . . . ?
C106 C104 C103 N101 -1.0(5) . . . . ?
C101 C100 C1A C104 0.7(6) . . . . ?
S1 C100 C1A C104 -177.3(3) . . . . ?
C103 C104 C1A C100 1.5(6) . . . . ?
C106 C104 C1A C100 178.6(4) . . . . ?
C1A C104 C106 O4 2.6(8) . . . . ?
C103 C104 C106 O4 -180.0(5) . . . . ?
C1A C104 C106 C107 -176.5(4) . . . . ?
C103 C104 C106 C107 0.9(5) . . . . ?
C103 N101 C107 C108 -178.7(4) . . . . ?
C103 N101 C107 C106 -0.1(5) . . . . ?
O4 C106 C107 C108 -1.1(8) . . . . ?
C104 C106 C107 C108 178.1(5) . . . . ?
O4 C106 C107 N101 -179.7(5) . . . . ?
C104 C106 C107 N101 -0.5(5) . . . . ?
N101 C107 C108 N100 -179.0(5) . . . . ?
C106 C107 C108 N100 2.7(8) . . . . ?
N101 C107 C108 C109 1.9(7) . . . . ?
C106 C107 C108 C109 -176.4(4) . . . . ?
C111 N100 C108 C107 -178.7(5) . . . . ?
C111 N100 C108 C109 0.5(5) . . . . ?
C107 C108 C109 O5 0.6(8) . . . . ?
N100 C108 C109 O5 -178.7(5) . . . . ?
C107 C108 C109 C110 178.8(4) . . . . ?
N100 C108 C109 C110 -0.4(5) . . . . ?
O5 C109 C110 C115 -3.5(9) . . . . ?
C108 C109 C110 C115 178.4(5) . . . . ?
O5 C109 C110 C111 178.3(5) . . . . ?
C108 C109 C110 C111 0.2(5) . . . . ?
C108 N100 C111 C112 178.4(5) . . . . ?
C108 N100 C111 C110 -0.4(6) . . . . ?
C115 C110 C111 C112 2.8(8) . . . . ?
C109 C110 C111 C112 -178.8(5) . . . . ?
C115 C110 C111 N100 -178.4(5) . . . . ?
C109 C110 C111 N100 0.1(6) . . . . ?
N100 C111 C112 C113 -179.8(5) . . . . ?
C110 C111 C112 C113 -1.2(8) . . . . ?
C111 C112 C113 C114 0.3(9) . . . . ?
C112 C113 C114 C115 -1.1(10) . . . . ?
C112 C113 C114 S2 -180.0(5) . . . . ?
O7 S2 C114 C115 -47.0(6) . . . . ?
O6 S2 C114 C115 72.7(6) . . . . ?
O8 S2 C114 C115 -171.4(6) . . . . ?
O7 S2 C114 C113 131.9(6) . . . . ?
O6 S2 C114 C113 -108.4(6) . . . . ?
O8 S2 C114 C113 7.5(7) . . . . ?
C113 C114 C115 C110 2.6(9) . . . . ?
S2 C114 C115 C110 -178.5(4) . . . . ?
C111 C110 C115 C114 -3.4(8) . . . . ?
C109 C110 C115 C114 178.6(5) . . . . ?
O9 S3 C200 C205 -137.1(11) . . . . ?
O10 S3 C200 C205 97.1(7) . . . . ?
O11 S3 C200 C205 -18.0(10) . . . . ?
O9 S3 C200 C201 44.6(11) . . . . ?
O10 S3 C200 C201 -81.3(7) . . . . ?
O11 S3 C200 C201 163.6(9) . . . . ?
C205 C200 C201 C202 -3.3(11) . . . . ?
S3 C200 C201 C202 175.0(5) . . . . ?
C203 C202 C201 C200 1.8(9) . . . . ?
C207 N201 C203 C202 178.3(5) . . . . ?
C207 N201 C203 C204 0.1(6) . . . . ?
C201 C202 C203 N201 -177.5(5) . . . . ?
C201 C202 C203 C204 0.5(8) . . . . ?
N201 C203 C204 C205 176.9(5) . . . . ?
C202 C203 C204 C205 -1.4(8) . . . . ?
N201 C203 C204 C206 -1.4(6) . . . . ?
C202 C203 C204 C206 -179.8(5) . . . . ?
C201 C200 C205 C204 2.4(11) . . . . ?
S3 C200 C205 C204 -175.9(5) . . . . ?
C203 C204 C205 C200 -0.1(9) . . . . ?
C206 C204 C205 C200 177.9(6) . . . . ?
C205 C204 C206 O12 -0.3(11) . . . . ?
C203 C204 C206 O12 177.9(6) . . . . ?
C205 C204 C206 C207 -176.1(6) . . . . ?
C203 C204 C206 C207 2.0(6) . . . . ?
C203 N201 C207 C208 -177.9(5) . . . . ?
C203 N201 C207 C206 1.2(5) . . . . ?
O12 C206 C207 C208 1.0(9) . . . . ?
C204 C206 C207 C208 177.0(5) . . . . ?
O12 C206 C207 N201 -178.1(5) . . . . ?
C204 C206 C207 N201 -2.0(5) . . . . ?
N201 C207 C208 N200 179.5(5) . . . . ?
C206 C207 C208 N200 0.6(8) . . . . ?
N201 C207 C208 C209 2.8(8) . . . . ?
C206 C207 C208 C209 -176.1(5) . . . . ?
C211 N200 C208 C207 -176.0(5) . . . . ?
C211 N200 C208 C209 1.1(6) . . . . ?
C207 C208 C209 O13 -1.8(8) . . . . ?
N200 C208 C209 O13 -179.0(5) . . . . ?
C207 C208 C209 C210 176.8(5) . . . . ?
N200 C208 C209 C210 -0.4(5) . . . . ?
O13 C209 C210 C215 0.6(10) . . . . ?
C208 C209 C210 C215 -177.8(6) . . . . ?
O13 C209 C210 C211 178.1(5) . . . . ?
C208 C209 C210 C211 -0.4(5) . . . . ?
C208 N200 C211 C210 -1.4(6) . . . . ?
C208 N200 C211 C212 179.0(5) . . . . ?
C215 C210 C211 N200 178.9(5) . . . . ?
C209 C210 C211 N200 1.1(6) . . . . ?
C215 C210 C211 C212 -1.4(8) . . . . ?
C209 C210 C211 C212 -179.3(5) . . . . ?
N200 C211 C212 C213 -179.3(5) . . . . ?
C210 C211 C212 C213 1.1(8) . . . . ?
C211 C212 C213 C214 0.3(9) . . . . ?
C212 C213 C214 C215 -1.4(9) . . . . ?
C212 C213 C214 S4 178.9(5) . . . . ?
O14 S4 C214 C213 -137.9(5) . . . . ?
O15 S4 C214 C213 99.8(6) . . . . ?
O16 S4 C214 C213 -18.7(6) . . . . ?
O14 S4 C214 C215 42.4(6) . . . . ?
O15 S4 C214 C215 -79.8(5) . . . . ?
O16 S4 C214 C215 161.7(5) . . . . ?
C211 C210 C215 C214 0.3(8) . . . . ?
C209 C210 C215 C214 177.5(5) . . . . ?
C213 C214 C215 C210 1.1(9) . . . . ?
S4 C214 C215 C210 -179.3(4) . . . . ?

_refine_diff_density_max         2.583
_refine_diff_density_min         -2.152
_refine_diff_density_rms         0.107


_vrf_PLAT975_22c1_2              
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From O264            2.20 eA-3
RESPONSE: inspected,  can not be modeled
;
# end Validation Reply Form






####################################################################### 
# 
# 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_22c1
_database_code_depnum_ccdc_archive 'CCDC 2126310'
loop_
_audit_author_name
_audit_author_address
'Linda J.W. Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-01-21 downloaded from the CCDC.
;
#data_rk144c
# structure Linda JW Shimon
# Oksana Yanshyna  Rafal Klajn


_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            'indigo carmine'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C256 H320 N98 Na2 O181 Pd12 S8'
_chemical_formula_weight         9245.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.9000(5)
_cell_length_b                   20.5889(5)
_cell_length_c                   30.2601(8)
_cell_angle_alpha                78.576(2)
_cell_angle_beta                 82.416(2)
_cell_angle_gamma                82.952(2)
_cell_volume                     11384.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44083
_cell_measurement_theta_min      1.6540
_cell_measurement_theta_max      30.9810

_exptl_crystal_description       plate
_exptl_crystal_colour            blue-black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             4692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.595
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.768
_oxdiff_exptl_absorpt_empirical_full_max 1.384
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_number            216791
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.555
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             49948
_reflns_number_gt                34333
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov 2016)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1247P)²+117.9783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         49948
_refine_ls_number_parameters     2545
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1017
_refine_ls_wR_factor_ref         0.2861
_refine_ls_wR_factor_gt          0.2653
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
PD1 Pd -0.29928(3) -0.01130(3) 1.03168(2) 0.03107(14) Uani 1 1 d . . . . .
PD2 Pd -0.49907(3) 0.52678(3) 0.83693(2) 0.03133(14) Uani 1 1 d . . . . .
PD3 Pd -0.22021(3) 0.51600(3) 0.47246(2) 0.02570(13) Uani 1 1 d . . . . .
PD4 Pd 0.19166(3) 0.04798(3) 0.68945(2) 0.02987(14) Uani 1 1 d . . . . .
PD5 Pd -0.24610(3) -0.05525(3) 0.64475(2) 0.02834(14) Uani 1 1 d . . . . .
PD6 Pd -0.04032(4) 0.55718(3) 0.86335(2) 0.03353(15) Uani 1 1 d . . . . .
N1 N -0.3343(4) -0.1048(3) 1.0413(3) 0.0405(17) Uani 1 1 d . . . . .
N2 N -0.3802(4) 0.0083(4) 1.0810(2) 0.0427(17) Uani 1 1 d . . . . .
N3 N -0.5522(5) 0.5404(4) 0.8994(3) 0.050(2) Uani 1 1 d . . . . .
N4 N -0.5450(4) 0.6208(3) 0.8118(2) 0.0394(17) Uani 1 1 d . . . . .
N5 N -0.2875(3) 0.6033(3) 0.4641(2) 0.0307(14) Uani 1 1 d . . . . .
N6 N -0.2661(3) 0.4937(3) 0.4201(2) 0.0303(14) Uani 1 1 d . . . . .
N7 N -0.2329(4) -0.0776(4) 0.5807(2) 0.0443(18) Uani 1 1 d . . . . .
N8 N -0.2547(4) -0.1555(4) 0.6681(3) 0.0419(17) Uani 1 1 d . . . . .
N9 N 0.2669(4) 0.0290(4) 0.6363(3) 0.0451(18) Uani 1 1 d . . . . .
N10 N 0.2405(4) -0.0367(4) 0.7266(2) 0.0367(16) Uani 1 1 d . . . . .
N11 N -0.0169(5) 0.6488(4) 0.8267(3) 0.050(2) Uani 1 1 d . . . . .
N12 N -0.0389(5) 0.5966(4) 0.9204(3) 0.0445(18) Uani 1 1 d . . . . .
N13 N -0.2180(4) -0.0318(4) 0.9851(2) 0.0367(16) Uani 1 1 d . . . . .
N14 N -0.1518(4) -0.0242(3) 0.9200(2) 0.0300(14) Uani 1 1 d . . . . .
N15 N -0.2663(4) 0.0802(3) 1.0215(2) 0.0350(15) Uani 1 1 d . . . . .
N16 N -0.2403(4) 0.1809(3) 0.9882(2) 0.0360(15) Uani 1 1 d . . . . .
N17 N -0.4432(4) 0.5170(3) 0.7768(2) 0.0320(14) Uani 1 1 d . . . . .
N18 N -0.3468(3) 0.5029(3) 0.7289(2) 0.0284(13) Uani 1 1 d . . . . .
N19 N -0.4511(4) 0.4356(3) 0.8629(2) 0.0291(13) Uani 1 1 d . . . . .
N20 N -0.3686(4) 0.3590(3) 0.8898(2) 0.0312(14) Uani 1 1 d . . . . .
N21 N -0.1794(3) 0.5343(3) 0.5265(2) 0.0286(13) Uani 1 1 d . . . . .
N22 N -0.1658(3) 0.5236(3) 0.5989(2) 0.0285(13) Uani 1 1 d . . . . .
N23 N -0.1526(3) 0.4325(3) 0.4799(2) 0.0286(13) Uani 1 1 d . . . . .
N24 N -0.0981(3) 0.3393(3) 0.5138(2) 0.0293(14) Uani 1 1 d . . . . .
N25 N -0.2514(4) -0.0379(3) 0.7082(2) 0.0290(13) Uani 1 1 d . . . . .
N26 N -0.2114(4) -0.0190(3) 0.7686(2) 0.0305(14) Uani 1 1 d . . . . .
N27 N -0.2340(4) 0.0415(3) 0.6204(2) 0.0320(14) Uani 1 1 d . . . . .
N28 N -0.1839(3) 0.1348(3) 0.6004(2) 0.0278(13) Uani 1 1 d . . . . .
N29 N 0.1155(4) 0.0610(3) 0.7413(2) 0.0326(14) Uani 1 1 d . . . . .
N30 N 0.0158(3) 0.0522(3) 0.7873(2) 0.0299(14) Uani 1 1 d . . . . .
N31 N 0.1410(3) 0.1290(3) 0.6518(2) 0.0290(14) Uani 1 1 d . . . . .
N32 N 0.0556(3) 0.1880(3) 0.6147(2) 0.0266(13) Uani 1 1 d . . . . .
N33 N -0.0467(4) 0.5214(4) 0.8063(2) 0.0396(17) Uani 1 1 d . . . . .
N34 N -0.0973(4) 0.4946(4) 0.7520(2) 0.0335(15) Uani 1 1 d . . . . .
N35 N -0.0653(4) 0.4671(3) 0.8993(2) 0.0320(14) Uani 1 1 d . . . . .
N36 N -0.1269(4) 0.3807(3) 0.9196(2) 0.0347(15) Uani 1 1 d . . . . .
C1 C -0.4034(6) -0.1035(5) 1.0705(4) 0.053(3) Uani 1 1 d . . . . .
H1A H -0.412283 -0.149233 1.086122 0.064 Uiso 1 1 calc R U . . .
H1B H -0.443009 -0.085413 1.051744 0.064 Uiso 1 1 calc R U . . .
C2 C -0.4005(6) -0.0605(6) 1.1047(3) 0.056(3) Uani 1 1 d . . . . .
H2A H -0.364643 -0.081635 1.125592 0.068 Uiso 1 1 calc R U . . .
H2B H -0.447829 -0.056129 1.122784 0.068 Uiso 1 1 calc R U . . .
C3 C -0.3476(5) -0.1219(5) 0.9975(3) 0.044(2) Uani 1 1 d . . . . .
H3A H -0.384902 -0.089575 0.983986 0.066 Uiso 1 1 calc R U . . .
H3B H -0.363356 -0.166657 1.003207 0.066 Uiso 1 1 calc R U . . .
H3C H -0.303229 -0.120485 0.976696 0.066 Uiso 1 1 calc R U . . .
C4 C -0.2808(6) -0.1560(5) 1.0622(3) 0.047(2) Uani 1 1 d . . . . .
H4D H -0.234745 -0.153756 1.043177 0.071 Uiso 1 1 calc R U . . .
H4E H -0.297129 -0.200162 1.065048 0.071 Uiso 1 1 calc R U . . .
H4F H -0.275129 -0.148032 1.092384 0.071 Uiso 1 1 calc R U . . .
C5 C -0.3556(7) 0.0392(6) 1.1158(4) 0.062(3) Uani 1 1 d . . . . .
H5A H -0.313404 0.012108 1.127595 0.093 Uiso 1 1 calc R U . . .
H5B H -0.394100 0.041627 1.140697 0.093 Uiso 1 1 calc R U . . .
H5C H -0.343034 0.084120 1.102194 0.093 Uiso 1 1 calc R U . . .
C6 C -0.4416(6) 0.0496(6) 1.0598(5) 0.069(3) Uani 1 1 d . . . . .
H6A H -0.426095 0.092429 1.043512 0.104 Uiso 1 1 calc R U . . .
H6B H -0.480717 0.057173 1.083463 0.104 Uiso 1 1 calc R U . . .
H6C H -0.458372 0.026274 1.038482 0.104 Uiso 1 1 calc R U . . .
C7 C -0.5842(9) 0.6092(7) 0.8918(4) 0.094(6) Uani 1 1 d . . . . .
H7A H -0.628920 0.611790 0.912746 0.113 Uiso 1 1 calc R U . . .
H7B H -0.551044 0.636889 0.900530 0.113 Uiso 1 1 calc R U . . .
C8 C -0.6007(7) 0.6377(6) 0.8489(4) 0.071(4) Uani 1 1 d . . . . .
H8A H -0.607259 0.686720 0.846484 0.085 Uiso 1 1 calc R U . . .
H8B H -0.646832 0.623270 0.844432 0.085 Uiso 1 1 calc R U . . .
C9 C -0.5007(7) 0.5327(7) 0.9333(4) 0.072(4) Uani 1 1 d . . . . .
H9A H -0.482158 0.485727 0.940903 0.108 Uiso 1 1 calc R U . . .
H9B H -0.525056 0.547597 0.960734 0.108 Uiso 1 1 calc R U . . .
H9C H -0.460925 0.559553 0.920762 0.108 Uiso 1 1 calc R U . . .
C10 C -0.6060(7) 0.4951(8) 0.9159(4) 0.073(4) Uani 1 1 d . . . . .
H10A H -0.642607 0.502783 0.894751 0.110 Uiso 1 1 calc R U . . .
H10B H -0.628481 0.502403 0.945799 0.110 Uiso 1 1 calc R U . . .
H10C H -0.583710 0.449141 0.918261 0.110 Uiso 1 1 calc R U . . .
C11 C -0.4882(6) 0.6676(5) 0.7998(4) 0.063(3) Uani 1 1 d . . . . .
H11A H -0.466398 0.669503 0.827069 0.094 Uiso 1 1 calc R U . . .
H11B H -0.509563 0.712049 0.787101 0.094 Uiso 1 1 calc R U . . .
H11C H -0.451303 0.651860 0.777281 0.094 Uiso 1 1 calc R U . . .
C12 C -0.5826(7) 0.6221(6) 0.7719(4) 0.063(3) Uani 1 1 d . . . . .
H12A H -0.547419 0.617943 0.745527 0.075 Uiso 1 1 calc R U . . .
H12B H -0.613073 0.664198 0.765737 0.075 Uiso 1 1 calc R U . . .
H12C H -0.612469 0.584882 0.777978 0.075 Uiso 1 1 calc R U . . .
C13 C -0.2986(5) 0.5578(5) 0.3962(3) 0.041(2) Uani 1 1 d . . . . .
H13A H -0.333503 0.549645 0.376668 0.050 Uiso 1 1 calc R U . . .
H13B H -0.260960 0.582825 0.376675 0.050 Uiso 1 1 calc R U . . .
C14 C -0.3359(5) 0.5974(4) 0.4308(3) 0.0392(19) Uani 1 1 d . . . . .
H14A H -0.353043 0.642429 0.415180 0.047 Uiso 1 1 calc R U . . .
H14B H -0.378262 0.575446 0.446870 0.047 Uiso 1 1 calc R U . . .
C15 C -0.3211(5) 0.4481(4) 0.4395(3) 0.0386(19) Uani 1 1 d . . . . .
H15A H -0.298021 0.405222 0.453752 0.058 Uiso 1 1 calc R U . . .
H15B H -0.347729 0.441348 0.415342 0.058 Uiso 1 1 calc R U . . .
H15C H -0.354317 0.467375 0.462308 0.058 Uiso 1 1 calc R U . . .
C16 C -0.2149(5) 0.4642(5) 0.3859(3) 0.0377(18) Uani 1 1 d . . . . .
H16A H -0.178902 0.495028 0.372617 0.057 Uiso 1 1 calc R U . . .
H16B H -0.241037 0.456070 0.361934 0.057 Uiso 1 1 calc R U . . .
H16C H -0.190992 0.421966 0.400610 0.057 Uiso 1 1 calc R U . . .
C17 C -0.2423(5) 0.6595(4) 0.4459(3) 0.0368(18) Uani 1 1 d . . . . .
H17A H -0.208075 0.660533 0.467412 0.055 Uiso 1 1 calc R U . . .
H17B H -0.273056 0.701636 0.441811 0.055 Uiso 1 1 calc R U . . .
H17C H -0.216035 0.653005 0.416714 0.055 Uiso 1 1 calc R U . . .
C18 C -0.3315(5) 0.6160(5) 0.5068(3) 0.0390(19) Uani 1 1 d . . . . .
H18A H -0.352350 0.575255 0.522573 0.059 Uiso 1 1 calc R U . . .
H18B H -0.370001 0.651497 0.499523 0.059 Uiso 1 1 calc R U . . .
H18C H -0.300946 0.629650 0.526450 0.059 Uiso 1 1 calc R U . . .
C19 C -0.2507(9) -0.1491(6) 0.5880(4) 0.073(4) Uani 1 1 d . . . . .
H19A H -0.302958 -0.149100 0.587564 0.087 Uiso 1 1 calc R U . . .
H19B H -0.226018 -0.169633 0.562472 0.087 Uiso 1 1 calc R U . . .
C20 C -0.2310(8) -0.1882(5) 0.6287(4) 0.073(4) Uani 1 1 d . . . . .
H20A H -0.178182 -0.197908 0.626167 0.087 Uiso 1 1 calc R U . . .
H20B H -0.252140 -0.231067 0.633738 0.087 Uiso 1 1 calc R U . . .
C21 C -0.2056(7) -0.1836(5) 0.7041(5) 0.071(4) Uani 1 1 d . . . . .
H21A H -0.156058 -0.175936 0.691879 0.106 Uiso 1 1 calc R U . . .
H21B H -0.209228 -0.231487 0.713664 0.106 Uiso 1 1 calc R U . . .
H21C H -0.219607 -0.161449 0.730252 0.106 Uiso 1 1 calc R U . . .
C22 C -0.3283(5) -0.1682(5) 0.6863(4) 0.051(2) Uani 1 1 d . . . . .
H22A H -0.343840 -0.144026 0.711279 0.077 Uiso 1 1 calc R U . . .
H22B H -0.330362 -0.216014 0.697464 0.077 Uiso 1 1 calc R U . . .
H22C H -0.359935 -0.152944 0.662324 0.077 Uiso 1 1 calc R U . . .
C23 C -0.2804(7) -0.0362(6) 0.5492(3) 0.063(3) Uani 1 1 d . . . . .
H23A H -0.329592 -0.033073 0.564178 0.094 Uiso 1 1 calc R U . . .
H23B H -0.278911 -0.056340 0.522290 0.094 Uiso 1 1 calc R U . . .
H23C H -0.264328 0.008504 0.540056 0.094 Uiso 1 1 calc R U . . .
C24 C -0.1573(7) -0.0753(8) 0.5621(4) 0.081(4) Uani 1 1 d . . . . .
H24A H -0.146142 -0.028895 0.554080 0.121 Uiso 1 1 calc R U . . .
H24B H -0.148538 -0.095546 0.534874 0.121 Uiso 1 1 calc R U . . .
H24C H -0.126670 -0.099996 0.584787 0.121 Uiso 1 1 calc R U . . .
C25 C 0.3074(6) -0.0533(5) 0.6985(4) 0.060(3) Uani 1 1 d . . . . .
H25A H 0.344601 -0.026471 0.703487 0.073 Uiso 1 1 calc R U . . .
H25B H 0.324034 -0.100830 0.708418 0.073 Uiso 1 1 calc R U . . .
C26 C 0.2997(7) -0.0415(6) 0.6508(4) 0.063(3) Uani 1 1 d . . . . .
H26A H 0.268597 -0.073270 0.644624 0.075 Uiso 1 1 calc R U . . .
H26B H 0.347227 -0.048286 0.633293 0.075 Uiso 1 1 calc R U . . .
C27 C 0.2604(6) -0.0252(5) 0.7704(3) 0.053(3) Uani 1 1 d . . . . .
H27A H 0.288138 0.013356 0.764589 0.080 Uiso 1 1 calc R U . . .
H27B H 0.289288 -0.064715 0.784650 0.080 Uiso 1 1 calc R U . . .
H27C H 0.216700 -0.016808 0.790642 0.080 Uiso 1 1 calc R U . . .
C28 C 0.1922(6) -0.0895(5) 0.7354(5) 0.065(3) Uani 1 1 d . . . . .
H28A H 0.148152 -0.075782 0.753604 0.097 Uiso 1 1 calc R U . . .
H28B H 0.215919 -0.130441 0.751950 0.097 Uiso 1 1 calc R U . . .
H28C H 0.180365 -0.097672 0.706528 0.097 Uiso 1 1 calc R U . . .
C29 C 0.2329(8) 0.0240(7) 0.5961(4) 0.074(4) Uani 1 1 d . . . . .
H29A H 0.198243 -0.009308 0.604672 0.111 Uiso 1 1 calc R U . . .
H29B H 0.269743 0.010591 0.572763 0.111 Uiso 1 1 calc R U . . .
H29C H 0.208058 0.067302 0.584171 0.111 Uiso 1 1 calc R U . . .
C30 C 0.3177(6) 0.0784(6) 0.6250(4) 0.061(3) Uani 1 1 d . . . . .
H30A H 0.293646 0.121188 0.611289 0.091 Uiso 1 1 calc R U . . .
H30B H 0.357155 0.064237 0.603478 0.091 Uiso 1 1 calc R U . . .
H30C H 0.336718 0.083406 0.652635 0.091 Uiso 1 1 calc R U . . .
C31 C -0.0424(8) 0.6704(6) 0.9038(4) 0.069(3) Uani 1 1 d . . . . .
H31A H -0.092828 0.688328 0.900220 0.083 Uiso 1 1 calc R U . . .
H31B H -0.025652 0.691750 0.926612 0.083 Uiso 1 1 calc R U . . .
C32 C 0.0013(8) 0.6865(5) 0.8610(4) 0.063(3) Uani 1 1 d . . . . .
H32A H 0.052578 0.675210 0.865647 0.076 Uiso 1 1 calc R U . . .
H32B H -0.006313 0.734896 0.849150 0.076 Uiso 1 1 calc R U . . .
C33 C -0.1004(7) 0.5816(6) 0.9549(4) 0.065(3) Uani 1 1 d . . . . .
H33A H -0.145193 0.595994 0.941065 0.097 Uiso 1 1 calc R U . . .
H33B H -0.099272 0.605371 0.979767 0.097 Uiso 1 1 calc R U . . .
H33C H -0.097730 0.533595 0.966648 0.097 Uiso 1 1 calc R U . . .
C34 C 0.0280(7) 0.5718(6) 0.9415(4) 0.067(3) Uani 1 1 d . . . . .
H34A H 0.030022 0.523377 0.951248 0.100 Uiso 1 1 calc R U . . .
H34B H 0.028715 0.592634 0.967912 0.100 Uiso 1 1 calc R U . . .
H34C H 0.069475 0.583106 0.919451 0.100 Uiso 1 1 calc R U . . .
C35 C -0.0822(7) 0.6847(6) 0.8064(4) 0.069(4) Uani 1 1 d . . . . .
H35A H -0.091097 0.664308 0.781302 0.103 Uiso 1 1 calc R U . . .
H35B H -0.074439 0.731599 0.795039 0.103 Uiso 1 1 calc R U . . .
H35C H -0.123631 0.681821 0.829598 0.103 Uiso 1 1 calc R U . . .
C36 C 0.0423(7) 0.6455(7) 0.7906(4) 0.074(4) Uani 1 1 d . . . . .
H36A H 0.084818 0.620721 0.803513 0.112 Uiso 1 1 calc R U . . .
H36B H 0.053163 0.690684 0.776262 0.112 Uiso 1 1 calc R U . . .
H36C H 0.028666 0.622803 0.767911 0.112 Uiso 1 1 calc R U . . .
C37 C -0.2175(5) 0.0988(4) 1.0440(3) 0.043(2) Uani 1 1 d . . . . .
H37 H -0.198366 0.072454 1.070011 0.052 Uiso 1 1 calc R U . . .
C38 C -0.1998(6) 0.1606(5) 1.0242(3) 0.052(3) Uani 1 1 d . . . . .
H38 H -0.166373 0.184966 1.033232 0.062 Uiso 1 1 calc R U . . .
C39 C -0.2806(5) 0.1304(4) 0.9879(3) 0.0352(17) Uani 1 1 d . . . . .
H39 H -0.313860 0.131079 0.966826 0.042 Uiso 1 1 calc R U . . .
C40 C -0.1489(5) -0.0579(5) 0.9927(3) 0.040(2) Uani 1 1 d . . . . .
H40 H -0.133400 -0.076863 1.021477 0.049 Uiso 1 1 calc R U . . .
C41 C -0.1071(4) -0.0523(5) 0.9528(3) 0.040(2) Uani 1 1 d . . . . .
H41 H -0.057003 -0.065008 0.948155 0.048 Uiso 1 1 calc R U . . .
C42 C -0.2180(4) -0.0135(4) 0.9406(3) 0.0350(18) Uani 1 1 d . . . . .
H42 H -0.259068 0.004469 0.925572 0.042 Uiso 1 1 calc R U . . .
C43 C -0.2427(5) 0.2443(4) 0.9597(3) 0.0338(17) Uani 1 1 d . . . . .
C44 C -0.1836(5) 0.2800(4) 0.9538(3) 0.0342(18) Uani 1 1 d . . . . .
H44 H -0.142380 0.262484 0.968785 0.041 Uiso 1 1 calc R U . . .
C45 C -0.1862(4) 0.3424(4) 0.9254(2) 0.0302(16) Uani 1 1 d . . . . .
C46 C -0.2462(5) 0.3671(4) 0.9028(3) 0.0337(17) Uani 1 1 d . . . . .
H46 H -0.246859 0.408394 0.882215 0.040 Uiso 1 1 calc R U . . .
C47 C -0.3040(5) 0.3312(4) 0.9107(3) 0.0325(17) Uani 1 1 d . . . . .
C48 C -0.3042(5) 0.2681(4) 0.9385(2) 0.0320(16) Uani 1 1 d . . . . .
H48 H -0.344250 0.242926 0.942648 0.038 Uiso 1 1 calc R U . . .
C49 C -0.3082(4) -0.0373(4) 0.7421(3) 0.0329(17) Uani 1 1 d . . . . .
H49 H -0.356056 -0.044557 0.739576 0.039 Uiso 1 1 calc R U . . .
C50 C -0.2841(4) -0.0247(4) 0.7798(3) 0.0317(16) Uani 1 1 d . . . . .
H50 H -0.311470 -0.020622 0.808004 0.038 Uiso 1 1 calc R U . . .
C51 C -0.1939(4) -0.0249(4) 0.7253(2) 0.0314(17) Uani 1 1 d . . . . .
H51 H -0.147605 -0.020624 0.709027 0.038 Uiso 1 1 calc R U . . .
C52 C -0.2880(4) 0.0927(4) 0.6119(3) 0.0293(16) Uani 1 1 d . . . . .
H52 H -0.337886 0.088191 0.614491 0.035 Uiso 1 1 calc R U . . .
C53 C -0.2565(4) 0.1508(4) 0.5990(3) 0.0322(17) Uani 1 1 d . . . . .
H53 H -0.280319 0.194059 0.590608 0.039 Uiso 1 1 calc R U . . .
C54 C -0.1726(4) 0.0678(4) 0.6138(2) 0.0290(16) Uani 1 1 d . . . . .
H54 H -0.127078 0.043560 0.617868 0.035 Uiso 1 1 calc R U . . .
C55 C -0.1644(4) -0.0040(4) 0.7980(2) 0.0282(15) Uani 1 1 d . . . . .
C56 C -0.1801(4) -0.0204(4) 0.8442(3) 0.0340(17) Uani 1 1 d . . . . .
H56 H -0.223261 -0.039447 0.856882 0.041 Uiso 1 1 calc R U . . .
C57 C -0.1329(4) -0.0089(4) 0.8720(2) 0.0311(16) Uani 1 1 d . . . . .
C58 C -0.0660(5) 0.0134(5) 0.8545(3) 0.0376(19) Uani 1 1 d . . . . .
H58 H -0.032044 0.018062 0.873891 0.045 Uiso 1 1 calc R U . . .
C59 C -0.0514(4) 0.0285(4) 0.8074(3) 0.0309(16) Uani 1 1 d . . . . .
C60 C -0.0990(4) 0.0205(4) 0.7787(3) 0.0307(16) Uani 1 1 d . . . . .
H60 H -0.088006 0.031281 0.746746 0.037 Uiso 1 1 calc R U . . .
C61 C -0.1290(4) 0.1791(3) 0.5890(3) 0.0265(15) Uani 1 1 d . . . . .
C62 C -0.0655(4) 0.1633(4) 0.6088(3) 0.0295(16) Uani 1 1 d . . . . .
H62 H -0.059445 0.124418 0.631463 0.035 Uiso 1 1 calc R U . . .
C63 C -0.0107(4) 0.2049(3) 0.5953(2) 0.0250(14) Uani 1 1 d . . . . .
C64 C -0.0204(4) 0.2633(4) 0.5637(3) 0.0284(15) Uani 1 1 d . . . . .
H64 H 0.016487 0.292189 0.554610 0.034 Uiso 1 1 calc R U . . .
C65 C -0.0855(4) 0.2779(4) 0.5459(2) 0.0278(15) Uani 1 1 d . . . . .
C66 C -0.1400(4) 0.2360(4) 0.5570(3) 0.0278(15) Uani 1 1 d . . . . .
H66 H -0.183225 0.246164 0.543102 0.033 Uiso 1 1 calc R U . . .
C67 C 0.1601(4) 0.1939(4) 0.6375(3) 0.0334(17) Uani 1 1 d . . . . .
H67 H 0.202721 0.209525 0.643130 0.040 Uiso 1 1 calc R U . . .
C68 C 0.1079(4) 0.2305(4) 0.6145(2) 0.0280(15) Uani 1 1 d . . . . .
H68 H 0.106914 0.276253 0.600805 0.034 Uiso 1 1 calc R U . . .
C69 C 0.0784(4) 0.1287(4) 0.6381(2) 0.0282(15) Uani 1 1 d . . . . .
H69 H 0.052149 0.090784 0.644059 0.034 Uiso 1 1 calc R U . . .
C70 C -0.0830(4) 0.4234(4) 0.4587(3) 0.0333(17) Uani 1 1 d . . . . .
H70 H -0.062880 0.452634 0.433113 0.040 Uiso 1 1 calc R U . . .
C71 C -0.0486(4) 0.3672(4) 0.4799(3) 0.0346(18) Uani 1 1 d . . . . .
H71 H -0.000215 0.350229 0.472966 0.041 Uiso 1 1 calc R U . . .
C72 C -0.1587(4) 0.3802(3) 0.5135(2) 0.0270(15) Uani 1 1 d . . . . .
H72 H -0.200428 0.372940 0.534399 0.032 Uiso 1 1 calc R U . . .
C73 C -0.1103(5) 0.5486(4) 0.5302(3) 0.0357(19) Uani 1 1 d . . . . .
H73 H -0.074864 0.561157 0.505665 0.043 Uiso 1 1 calc R U . . .
C74 C -0.1024(4) 0.5417(5) 0.5746(3) 0.0375(19) Uani 1 1 d . . . . .
H74 H -0.060554 0.548209 0.586852 0.045 Uiso 1 1 calc R U . . .
C75 C -0.2114(4) 0.5196(4) 0.5683(3) 0.0324(17) Uani 1 1 d . . . . .
H75 H -0.259142 0.507863 0.575954 0.039 Uiso 1 1 calc R U . . .
C76 C -0.1839(4) 0.5127(4) 0.6474(3) 0.0313(16) Uani 1 1 d . . . . .
C77 C -0.2564(4) 0.5121(4) 0.6645(3) 0.0286(15) Uani 1 1 d . . . . .
H77 H -0.292795 0.518375 0.644793 0.034 Uiso 1 1 calc R U . . .
C78 C -0.2734(4) 0.5021(4) 0.7110(2) 0.0278(15) Uani 1 1 d . . . . .
C79 C -0.2214(4) 0.4943(4) 0.7403(3) 0.0337(17) Uani 1 1 d . . . . .
H79 H -0.233879 0.487807 0.772170 0.040 Uiso 1 1 calc R U . . .
C80 C -0.1502(4) 0.4962(4) 0.7216(2) 0.0309(16) Uani 1 1 d . . . . .
C81 C -0.1298(4) 0.5055(4) 0.6749(2) 0.0303(16) Uani 1 1 d . . . . .
H81 H -0.080948 0.506754 0.662673 0.036 Uiso 1 1 calc R U . . .
C82 C 0.0012(6) 0.4776(6) 0.7854(3) 0.059(3) Uani 1 1 d . . . . .
H82 H 0.048221 0.462009 0.793121 0.071 Uiso 1 1 calc R U . . .
C83 C -0.0297(6) 0.4605(7) 0.7521(4) 0.068(4) Uani 1 1 d . . . . .
H83 H -0.008963 0.430784 0.732554 0.082 Uiso 1 1 calc R U . . .
C84 C -0.1054(4) 0.5313(4) 0.7853(3) 0.0308(16) Uani 1 1 d . . . . .
H84 H -0.147026 0.559878 0.792450 0.037 Uiso 1 1 calc R U . . .
C85 C -0.4035(4) 0.4885(4) 0.7088(3) 0.0352(18) Uani 1 1 d . . . . .
H85 H -0.401584 0.474920 0.680420 0.042 Uiso 1 1 calc R U . . .
C86 C -0.4627(4) 0.4981(4) 0.7389(3) 0.0335(17) Uani 1 1 d . . . . .
H86 H -0.510288 0.492570 0.734546 0.040 Uiso 1 1 calc R U . . .
C87 C -0.3733(4) 0.5185(4) 0.7696(3) 0.0294(16) Uani 1 1 d . . . . .
H87 H -0.344961 0.529142 0.790407 0.035 Uiso 1 1 calc R U . . .
C88 C -0.4229(5) 0.3267(4) 0.8811(3) 0.0352(17) Uani 1 1 d . . . . .
H88 H -0.425135 0.279923 0.886403 0.042 Uiso 1 1 calc R U . . .
C89 C -0.4728(5) 0.3743(4) 0.8634(3) 0.0355(18) Uani 1 1 d . . . . .
H89 H -0.515751 0.366446 0.852998 0.043 Uiso 1 1 calc R U . . .
C90 C -0.3880(4) 0.4256(4) 0.8785(3) 0.0306(16) Uani 1 1 d . . . . .
H90 H -0.360200 0.459709 0.881311 0.037 Uiso 1 1 calc R U . . .
C91 C -0.0199(5) 0.4133(4) 0.9186(3) 0.043(2) Uani 1 1 d . . . . .
H91 H 0.029293 0.413940 0.922018 0.051 Uiso 1 1 calc R U . . .
C92 C -0.0585(5) 0.3600(4) 0.9316(3) 0.043(2) Uani 1 1 d . . . . .
H92 H -0.041688 0.316727 0.946221 0.051 Uiso 1 1 calc R U . . .
C93 C -0.1277(5) 0.4465(4) 0.9004(3) 0.0371(18) Uani 1 1 d . . . . .
H93 H -0.168419 0.473496 0.889236 0.045 Uiso 1 1 calc R U . . .
C94 C 0.1125(4) 0.1057(5) 0.7713(3) 0.0371(19) Uani 1 1 d . . . . .
H94 H 0.147228 0.135326 0.771232 0.045 Uiso 1 1 calc R U . . .
C95 C 0.0520(5) 0.0993(4) 0.8001(3) 0.0381(19) Uani 1 1 d . . . . .
H95 H 0.036915 0.122533 0.824422 0.046 Uiso 1 1 calc R U . . .
C96 C 0.0570(4) 0.0312(4) 0.7526(3) 0.0325(17) Uani 1 1 d . . . . .
H96 H 0.045046 -0.001934 0.737756 0.039 Uiso 1 1 calc R U . . .
S1 S 0.06642(10) 0.40739(10) 0.62796(6) 0.0307(4) Uani 1 1 d . . . . .
S2 S -0.53277(13) 0.05005(13) 0.73645(8) 0.0446(5) Uani 1 1 d . . . . .
O1 O 0.1324(3) 0.3826(3) 0.64844(19) 0.0373(13) Uani 1 1 d . . . . .
O2 O 0.0705(3) 0.4036(3) 0.58074(18) 0.0369(13) Uani 1 1 d . . . . .
O3 O 0.0388(3) 0.4736(3) 0.63673(19) 0.0355(13) Uani 1 1 d . . . . .
O4 O -0.2265(3) 0.3538(3) 0.6237(2) 0.0400(14) Uani 1 1 d . . . . .
O5 O -0.2518(3) 0.1328(3) 0.7440(2) 0.0400(14) Uani 1 1 d . . . . .
O6 O -0.4979(5) -0.0083(4) 0.7203(2) 0.062(2) Uani 1 1 d . . . . .
O7 O -0.5371(4) 0.0423(4) 0.7856(2) 0.0510(17) Uani 1 1 d . . . . .
O8 O -0.6007(4) 0.0706(4) 0.7186(3) 0.071(2) Uani 1 1 d . . . . .
N100 N -0.3350(4) 0.2557(3) 0.6640(2) 0.0379(16) Uani 1 1 d . . . . .
H100 H -0.338174 0.292822 0.643759 0.045 Uiso 1 1 calc R U . . .
N101 N -0.1575(4) 0.2297(3) 0.7087(2) 0.0349(15) Uani 1 1 d . . . . .
H10D H -0.158424 0.193594 0.729822 0.042 Uiso 1 1 calc R U . . .
C100 C 0.0008(4) 0.3542(4) 0.6561(3) 0.0296(16) Uani 1 1 d . . . . .
C101 C 0.0173(4) 0.3014(4) 0.6918(3) 0.0338(18) Uani 1 1 d . . . . .
H101 H 0.063547 0.295179 0.701983 0.041 Uiso 1 1 calc R U . . .
C102 C -0.0333(5) 0.2587(4) 0.7122(3) 0.0357(18) Uani 1 1 d . . . . .
H102 H -0.022794 0.223496 0.736603 0.043 Uiso 1 1 calc R U . . .
C103 C -0.0993(5) 0.2683(4) 0.6961(3) 0.0346(18) Uani 1 1 d . . . . .
C104 C -0.1160(4) 0.3204(4) 0.6609(3) 0.0322(17) Uani 1 1 d . . . . .
C105 C -0.0658(4) 0.3643(4) 0.6403(3) 0.0298(16) Uani 1 1 d . . . . .
H105 H -0.076858 0.399874 0.616176 0.036 Uiso 1 1 calc R U . . .
C106 C -0.1900(5) 0.3171(4) 0.6515(3) 0.0352(18) Uani 1 1 d . . . . .
C107 C -0.2131(5) 0.2565(4) 0.6834(3) 0.0365(18) Uani 1 1 d . . . . .
C108 C -0.2760(5) 0.2316(4) 0.6876(3) 0.0352(18) Uani 1 1 d . . . . .
C109 C -0.2937(5) 0.1683(4) 0.7178(3) 0.0352(18) Uani 1 1 d . . . . .
C110 C -0.3659(4) 0.1588(4) 0.7102(3) 0.0334(17) Uani 1 1 d . . . . .
C111 C -0.3881(4) 0.2124(4) 0.6771(3) 0.0332(17) Uani 1 1 d . . . . .
C112 C -0.4541(5) 0.2183(4) 0.6617(3) 0.0399(19) Uani 1 1 d . . . . .
H112 H -0.468742 0.255316 0.639533 0.048 Uiso 1 1 calc R U . . .
C113 C -0.4993(5) 0.1682(5) 0.6796(3) 0.043(2) Uani 1 1 d . . . . .
H113 H -0.545140 0.170350 0.669510 0.051 Uiso 1 1 calc R U . . .
C114 C -0.4758(5) 0.1141(4) 0.7131(3) 0.0394(19) Uani 1 1 d . . . . .
C115 C -0.4106(5) 0.1107(4) 0.7292(3) 0.0380(19) Uani 1 1 d . . . . .
H115 H -0.396698 0.075675 0.752900 0.046 Uiso 1 1 calc R U . . .
S3 S -0.62582(13) 0.35304(12) 0.72511(8) 0.0445(5) Uani 1 1 d . . . . .
S4 S 0.00025(15) 0.15108(13) 0.93254(10) 0.0540(6) Uani 1 1 d . . . . .
O200 O -0.6106(4) 0.3457(4) 0.6780(2) 0.0540(18) Uani 1 1 d . . . . .
O201 O -0.6936(4) 0.3277(4) 0.7465(2) 0.0574(19) Uani 1 1 d . . . . .
O202 O -0.6222(4) 0.4205(3) 0.7314(3) 0.0571(19) Uani 1 1 d . . . . .
O203 O -0.3269(4) 0.3477(3) 0.7589(2) 0.0462(15) Uani 1 1 d . . . . .
O204 O -0.2759(4) 0.1268(3) 0.8763(2) 0.0458(15) Uani 1 1 d . . . . .
O205 O 0.0688(5) 0.1477(6) 0.9095(4) 0.101(4) Uani 1 1 d . . . . .
O206 O -0.0243(5) 0.0866(5) 0.9552(3) 0.081(3) Uani 1 1 d . . . . .
O207 O -0.0079(5) 0.1953(4) 0.9644(3) 0.073(2) Uani 1 1 d . . . . .
N200 N -0.3879(4) 0.1992(4) 0.8201(2) 0.0397(17) Uani 1 1 d . . . . .
H200 H -0.384389 0.160589 0.838756 0.048 Uiso 1 1 calc R U . . .
N210 N -0.2155(4) 0.2741(4) 0.8093(3) 0.0414(17) Uani 1 1 d . . . . .
H210 H -0.218452 0.310850 0.788799 0.050 Uiso 1 1 calc R U . . .
C200 C -0.5565(5) 0.3030(4) 0.7536(3) 0.042(2) Uani 1 1 d . . . . .
C201 C -0.5692(5) 0.2418(5) 0.7806(3) 0.043(2) Uani 1 1 d . . . . .
H201 H -0.615533 0.226975 0.783703 0.052 Uiso 1 1 calc R U . . .
C202 C -0.5154(5) 0.2020(5) 0.8030(3) 0.042(2) Uani 1 1 d . . . . .
H202 H -0.523362 0.159212 0.820393 0.051 Uiso 1 1 calc R U . . .
C203 C -0.4489(5) 0.2275(4) 0.7991(3) 0.0385(19) Uani 1 1 d . . . . .
C204 C -0.4362(5) 0.2903(4) 0.7728(3) 0.0377(19) Uani 1 1 d . . . . .
C205 C -0.4899(4) 0.3280(4) 0.7490(3) 0.0336(17) Uani 1 1 d . . . . .
H205 H -0.481529 0.369631 0.730047 0.040 Uiso 1 1 calc R U . . .
C206 C -0.3618(5) 0.3009(4) 0.7762(3) 0.0348(17) Uani 1 1 d . . . . .
C207 C -0.3351(5) 0.2398(4) 0.8073(3) 0.0351(17) Uani 1 1 d . . . . .
C208 C -0.2692(5) 0.2301(4) 0.8223(3) 0.0380(19) Uani 1 1 d . . . . .
C209 C -0.2419(5) 0.1745(5) 0.8576(3) 0.0397(19) Uani 1 1 d . . . . .
C213 C -0.1213(5) 0.1590(4) 0.8926(3) 0.042(2) Uani 1 1 d . . . . .
H213 H -0.130227 0.118926 0.913322 0.051 Uiso 1 1 calc R U . . .
C214 C -0.0602(5) 0.1869(5) 0.8921(3) 0.046(2) Uani 1 1 d . . . . .
C215 C -0.0452(5) 0.2449(5) 0.8616(3) 0.045(2) Uani 1 1 d . . . . .
H215 H -0.001082 0.262906 0.861318 0.055 Uiso 1 1 calc R U . . .
C216 C -0.1577(5) 0.2511(5) 0.8335(3) 0.0391(19) Uani 1 1 d . . . . .
C217 C -0.1720(5) 0.1891(5) 0.8625(3) 0.043(2) Uani 1 1 d . . . . .
C218 C -0.0933(5) 0.2768(5) 0.8319(3) 0.047(2) Uani 1 1 d . . . . .
H218 H -0.082201 0.315808 0.810668 0.057 Uiso 1 1 calc R U . . .
NA1 Na -0.3258(2) -0.31628(19) 0.89663(13) 0.0513(9) Uani 1 1 d . . . . .
O301 O -0.2415(8) -0.2640(6) 0.9227(4) 0.119(4) Uani 1 1 d . . . . .
O302 O -0.2049(6) -0.2485(7) 0.9836(4) 0.115(4) Uani 1 1 d . . . . .
O303 O -0.1811(9) -0.1804(6) 0.9197(5) 0.133(5) Uani 1 1 d . . . . .
N300 N -0.2100(7) -0.2299(7) 0.9408(5) 0.092(4) Uani 1 1 d . . . . .
N306 N -0.2774(4) 0.5682(3) 0.8602(2) 0.0292(14) Uani 1 1 d . . . . .
O319 O -0.2333(4) 0.5973(3) 0.8731(2) 0.0504(17) Uani 1 1 d . . . . .
O320 O -0.3442(3) 0.5894(3) 0.8621(2) 0.0393(13) Uani 1 1 d . . . . .
O321 O -0.2591(3) 0.5163(3) 0.84332(18) 0.0372(13) Uani 1 1 d . . . . .
O307 O -0.3947(4) 0.0473(4) 0.9449(2) 0.0537(17) Uani 1 1 d . . . . .
O308 O -0.3616(4) -0.0155(4) 0.8924(2) 0.0577(19) Uani 1 1 d . . . . .
O309 O -0.4310(4) 0.0795(4) 0.8780(3) 0.066(2) Uani 1 1 d . . . . .
N302 N -0.3953(5) 0.0359(5) 0.9036(3) 0.058(2) Uani 1 1 d . . . . .
O310 O -0.3205(3) 0.4181(3) 0.54943(19) 0.0384(13) Uani 1 1 d . . . . .
O311 O -0.3712(3) 0.4804(3) 0.5977(2) 0.0426(14) Uani 1 1 d . . . . .
O312 O -0.3907(4) 0.3761(3) 0.6083(2) 0.0538(18) Uani 1 1 d . . . . .
N303 N -0.3600(4) 0.4259(4) 0.5852(2) 0.0397(17) Uani 1 1 d . . . . .
O313 O -0.2064(7) 0.6991(6) 0.5465(5) 0.115(4) Uani 1 1 d . . . . .
O314 O -0.1180(9) 0.6894(8) 0.5919(4) 0.144(6) Uani 1 1 d . . . . .
O315 O -0.0999(6) 0.7279(6) 0.5202(4) 0.108(4) Uani 1 1 d . . . . .
N304 N -0.1426(7) 0.7050(6) 0.5527(4) 0.080(3) Uani 1 1 d . . . . .
O316 O -0.0724(5) -0.1410(4) 0.7535(4) 0.085(3) Uani 1 1 d . . . . .
O317 O 0.0355(9) -0.1471(12) 0.7638(6) 0.209(11) Uani 1 1 d . . . . .
O318 O -0.0387(8) -0.1405(6) 0.8190(5) 0.124(5) Uani 1 1 d . . . . .
N305 N -0.0240(7) -0.1430(5) 0.7771(5) 0.075(3) Uani 1 1 d . . . . .
O322 O -0.3267(4) 0.6598(4) 0.7300(3) 0.067(2) Uani 1 1 d . . . . .
O323 O -0.2207(5) 0.6519(4) 0.6923(3) 0.066(2) Uani 1 1 d . . . . .
O324 O -0.2332(5) 0.6495(4) 0.7651(3) 0.066(2) Uani 1 1 d . . . . .
N307 N -0.2600(5) 0.6538(4) 0.7295(3) 0.051(2) Uani 1 1 d . . . . .
O325 O 0.0569(5) -0.0453(4) 0.6589(3) 0.074(2) Uani 1 1 d . . . . .
O326 O -0.0450(6) -0.0646(4) 0.6397(4) 0.092(3) Uani 1 1 d . . . . .
O327 O -0.0384(3) 0.0174(3) 0.6726(2) 0.0368(13) Uani 1 1 d . . . . .
N308 N -0.0094(5) -0.0297(4) 0.6580(3) 0.0467(19) Uani 1 1 d . . . . .
N309 N -0.3177(9) 0.2421(6) 1.0828(5) 0.099(4) Uani 1 1 d D . . . .
O328 O -0.3722(10) 0.2099(9) 1.0965(7) 0.170(7) Uani 1 1 d D . . . .
O329 O -0.3167(14) 0.2793(10) 1.0470(6) 0.244(11) Uani 1 1 d D . . . .
O330 O -0.2702(17) 0.236(2) 1.1098(9) 0.41(3) Uani 1 1 d D . . . .
O500 O -0.3339(4) 0.2865(4) 0.5397(3) 0.0586(19) Uani 1 1 d . . . . .
O501 O -0.2974(4) 0.7439(3) 0.8198(2) 0.0570(18) Uani 1 1 d . . . . .
O502 O 0.3338(4) 0.1832(4) 0.5138(2) 0.061(2) Uani 1 1 d . . . . .
O503 O -0.4445(4) -0.0546(5) 0.8314(3) 0.072(2) Uani 1 1 d . . . . .
O504 O -0.5797(4) 0.2149(4) 0.5757(2) 0.0560(18) Uani 1 1 d . . . . .
O505 O -0.5194(4) -0.1439(3) 0.7472(3) 0.065(2) Uani 1 1 d . . . . .
O506 O -0.4827(4) 0.3096(4) 0.5319(3) 0.065(2) Uani 1 1 d . . . . .
O507 O 0.1890(4) 0.0637(4) 0.8762(3) 0.064(2) Uani 1 1 d . . . . .
O508 O 0.1712(4) 0.3938(5) 0.7307(2) 0.067(2) Uani 1 1 d . . . . .
O509 O 0.1823(5) 0.1692(5) 0.5250(3) 0.074(2) Uani 1 1 d . . . . .
O510 O -0.4431(6) 0.1777(4) 0.9503(4) 0.089(3) Uani 1 1 d . . . . .
O511 O -0.3950(5) 0.7588(5) 0.5708(3) 0.078(3) Uani 1 1 d . . . . .
O512 O -0.4978(4) 0.4460(5) 0.5339(3) 0.072(2) Uani 1 1 d . . . . .
O513 O -0.4246(5) -0.1770(4) 0.8107(3) 0.071(2) Uani 1 1 d . . . . .
O514 O -0.3076(6) 0.4851(4) 0.9576(3) 0.077(3) Uani 1 1 d . . . . .
O515 O -0.0689(5) 0.6587(5) 0.6962(3) 0.085(3) Uani 1 1 d . . . . .
O516 O -0.5114(5) 0.6950(5) 0.5575(3) 0.082(3) Uani 1 1 d . . . . .
O517 O 0.0553(5) -0.0338(5) 0.9506(3) 0.072(2) Uani 1 1 d . . . . .
O518 O -0.5190(4) 0.4443(5) 0.6321(3) 0.080(3) Uani 1 1 d . . . . .
O519 O 0.1214(6) -0.0429(5) 0.8636(3) 0.084(3) Uani 1 1 d . . . . .
O520 O -0.4732(5) 0.1058(5) 0.5647(3) 0.085(3) Uani 1 1 d . . . . .
O521 O -0.4529(6) 0.6662(5) 0.6784(3) 0.083(3) Uani 1 1 d . . . . .
O522 O -0.3557(5) 0.6141(4) 0.9687(2) 0.070(2) Uani 1 1 d . . . . .
O523 O -0.1980(6) -0.1730(5) 0.8262(4) 0.091(3) Uani 1 1 d . . . . .
O524 O 0.2776(5) 0.1576(5) 0.7281(3) 0.085(3) Uani 1 1 d . . . . .
O525 O -0.4424(5) 0.7353(4) 0.8953(3) 0.072(2) Uani 1 1 d . . . . .
O527 O 0.0529(6) 0.5894(6) 0.6665(5) 0.118(5) Uani 1 1 d . . . . .
O528 O -0.5191(6) 0.7942(5) 0.6741(5) 0.107(4) Uani 1 1 d . . . . .
O529 O -0.6332(6) 0.4455(5) 0.8206(3) 0.083(3) Uani 1 1 d . . . . .
O530 O -0.5658(6) 0.2616(5) 0.9396(4) 0.110(4) Uani 1 1 d . . . . .
O531 O 0.1305(7) 0.4700(7) 0.8582(4) 0.115(4) Uani 1 1 d . . . . .
O534 O -0.1825(7) 0.3326(7) 1.0529(4) 0.114(4) Uani 1 1 d . . . . .
O535 O -0.6323(8) 0.5491(6) 0.6766(4) 0.120(4) Uani 1 1 d . . . . .
O536 O -0.5718(6) 0.0734(7) 0.5092(4) 0.112(4) Uani 1 1 d . . . . .
O537 O -0.1902(8) 0.4534(7) 1.0029(4) 0.122(4) Uani 1 1 d . . . . .
O538 O 0.3252(4) 0.2449(4) 0.6511(3) 0.062(2) Uani 1 1 d . . . . .
O539 O -0.4725(7) -0.1122(7) 0.5991(4) 0.119(4) Uani 1 1 d . . . . .
O540 O 0.1103(7) -0.1664(5) 0.8467(5) 0.124(5) Uani 1 1 d . . . . .
O541 O -0.3542(7) 0.2443(11) 0.4219(6) 0.181(9) Uani 1 1 d . . . . .
O542 O 0.3414(7) -0.2059(7) 0.6606(4) 0.120(4) Uani 1 1 d . . . . .
O543 O -0.1163(7) 0.2982(7) 0.3993(6) 0.135(5) Uani 1 1 d . . . . .
O545 O -0.2360(6) 0.2698(5) 0.4583(4) 0.090(3) Uani 1 1 d . . . . .
O546 O -0.1981(6) 0.3625(5) 1.1390(3) 0.080(3) Uani 1 1 d . . . . .
O547 O -0.7279(6) 0.3558(6) 0.9696(3) 0.099(3) Uani 1 1 d . . . . .
O548 O -0.2961(9) -0.3381(6) 0.6172(5) 0.148(6) Uani 1 1 d . . . . .
O549 O -0.4901(9) 0.6483(7) 1.0107(4) 0.060(5) Uani 0.5 1 d . . P . .
O550 O 0.1337(11) 0.3312(8) 0.8721(5) 0.073(5) Uani 0.5 1 d . . P . .
O551 O -0.1671(12) 0.5476(12) 1.0555(6) 0.106(8) Uani 0.5 1 d . . P . .
O552 O -0.4319(4) -0.0034(4) 0.6305(3) 0.069(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
PD1 N13 2.009(7) . ?
PD1 N15 2.010(7) . ?
PD1 N2 2.052(7) . ?
PD1 N1 2.067(7) . ?
PD2 N17 2.013(7) . ?
PD2 N19 2.037(6) . ?
PD2 N4 2.063(7) . ?
PD2 N3 2.073(8) . ?
PD3 N23 2.007(7) . ?
PD3 N21 2.015(7) . ?
PD3 N6 2.055(6) . ?
PD3 N5 2.064(7) . ?
PD4 N29 2.021(7) . ?
PD4 N31 2.036(6) . ?
PD4 N10 2.063(7) . ?
PD4 N9 2.066(8) . ?
PD5 N25 2.010(6) . ?
PD5 N27 2.012(7) . ?
PD5 N7 2.056(7) . ?
PD5 N8 2.065(7) . ?
PD6 N33 2.029(7) . ?
PD6 N35 2.032(6) . ?
PD6 N12 2.052(8) . ?
PD6 N11 2.057(7) . ?
N1 C4 1.474(12) . ?
N1 C1 1.477(12) . ?
N1 C3 1.495(12) . ?
N2 C5 1.483(13) . ?
N2 C6 1.489(14) . ?
N2 C2 1.525(12) . ?
N3 C10 1.439(14) . ?
N3 C7 1.458(14) . ?
N3 C9 1.478(15) . ?
N4 C12 1.473(13) . ?
N4 C11 1.491(12) . ?
N4 C8 1.499(13) . ?
N5 C14 1.479(10) . ?
N5 C18 1.493(10) . ?
N5 C17 1.495(10) . ?
N6 C15 1.472(11) . ?
N6 C13 1.478(11) . ?
N6 C16 1.489(11) . ?
N7 C23 1.468(14) . ?
N7 C24 1.469(14) . ?
N7 C19 1.517(13) . ?
N8 C22 1.460(11) . ?
N8 C20 1.474(13) . ?
N8 C21 1.508(13) . ?
N9 C30 1.445(13) . ?
N9 C29 1.475(14) . ?
N9 C26 1.511(13) . ?
N10 C28 1.466(12) . ?
N10 C25 1.470(13) . ?
N10 C27 1.494(12) . ?
N11 C36 1.461(15) . ?
N11 C35 1.498(13) . ?
N11 C32 1.508(14) . ?
N12 C33 1.475(14) . ?
N12 C34 1.480(14) . ?
N12 C31 1.500(13) . ?
N13 C42 1.323(10) . ?
N13 C40 1.379(11) . ?
N14 C42 1.336(10) . ?
N14 C41 1.382(10) . ?
N14 C57 1.429(9) . ?
N15 C39 1.328(10) . ?
N15 C37 1.348(11) . ?
N16 C39 1.364(11) . ?
N16 C38 1.381(11) . ?
N16 C43 1.415(9) . ?
N17 C87 1.315(10) . ?
N17 C86 1.386(10) . ?
N18 C87 1.350(10) . ?
N18 C85 1.389(10) . ?
N18 C78 1.421(9) . ?
N19 C90 1.318(10) . ?
N19 C89 1.372(11) . ?
N20 C90 1.363(9) . ?
N20 C88 1.368(11) . ?
N20 C47 1.452(10) . ?
N21 C75 1.321(10) . ?
N21 C73 1.399(10) . ?
N22 C75 1.366(10) . ?
N22 C74 1.373(10) . ?
N22 C76 1.441(10) . ?
N23 C72 1.332(9) . ?
N23 C70 1.392(10) . ?
N24 C72 1.336(10) . ?
N24 C71 1.378(10) . ?
N24 C65 1.450(9) . ?
N25 C51 1.339(10) . ?
N25 C49 1.385(10) . ?
N26 C51 1.335(10) . ?
N26 C50 1.385(10) . ?
N26 C55 1.435(10) . ?
N27 C54 1.315(10) . ?
N27 C52 1.385(10) . ?
N28 C54 1.357(9) . ?
N28 C53 1.377(10) . ?
N28 C61 1.428(9) . ?
N29 C96 1.304(10) . ?
N29 C94 1.405(11) . ?
N30 C96 1.333(11) . ?
N30 C95 1.393(11) . ?
N30 C59 1.433(9) . ?
N31 C69 1.305(10) . ?
N31 C67 1.396(10) . ?
N32 C69 1.337(9) . ?
N32 C68 1.397(9) . ?
N32 C63 1.429(9) . ?
N33 C84 1.327(10) . ?
N33 C82 1.381(13) . ?
N34 C84 1.357(11) . ?
N34 C83 1.380(13) . ?
N34 C80 1.439(10) . ?
N35 C93 1.296(11) . ?
N35 C91 1.396(11) . ?
N36 C93 1.363(10) . ?
N36 C92 1.383(11) . ?
N36 C45 1.422(10) . ?
C1 C2 1.499(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.372(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.504(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.399(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.440(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.446(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.357(12) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.345(12) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.384(12) . ?
C43 C48 1.391(11) . ?
C44 C45 1.397(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(11) . ?
C46 C47 1.361(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.365(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.366(10) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.374(11) . ?
C55 C60 1.402(10) . ?
C56 C57 1.373(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.400(11) . ?
C58 C59 1.395(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.375(11) . ?
C60 H60 0.9500 . ?
C61 C66 1.375(10) . ?
C61 C62 1.388(11) . ?
C62 C63 1.393(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(9) . ?
C64 C65 1.383(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.349(11) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.343(11) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.348(11) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C81 1.377(11) . ?
C76 C77 1.401(11) . ?
C77 C78 1.380(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.382(11) . ?
C79 C80 1.392(11) . ?
C79 H79 0.9500 . ?
C80 C81 1.394(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.351(15) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.367(12) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.355(11) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.357(12) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C95 1.345(12) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
S1 O2 1.438(6) . ?
S1 O1 1.457(6) . ?
S1 O3 1.461(6) . ?
S1 C100 1.774(7) . ?
S2 O6 1.438(8) . ?
S2 O8 1.441(8) . ?
S2 O7 1.457(7) . ?
S2 C114 1.782(9) . ?
O4 C106 1.236(10) . ?
O5 C109 1.257(10) . ?
N100 C108 1.391(11) . ?
N100 C111 1.391(10) . ?
N100 H100 0.8800 . ?
N101 C107 1.378(11) . ?
N101 C103 1.403(10) . ?
N101 H10D 0.8800 . ?
C100 C105 1.384(11) . ?
C100 C101 1.410(10) . ?
C101 C102 1.379(11) . ?
C101 H101 0.9500 . ?
C102 C103 1.376(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.392(11) . ?
C104 C105 1.393(10) . ?
C104 C106 1.476(12) . ?
C105 H105 0.9500 . ?
C106 C107 1.491(11) . ?
C107 C108 1.332(12) . ?
C108 C109 1.483(10) . ?
C109 C110 1.455(12) . ?
C110 C115 1.370(11) . ?
C110 C111 1.399(11) . ?
C111 C112 1.372(12) . ?
C112 C113 1.400(13) . ?
C112 H112 0.9500 . ?
C113 C114 1.419(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.372(12) . ?
C115 H115 0.9500 . ?
S3 O202 1.450(8) . ?
S3 O200 1.450(7) . ?
S3 O201 1.463(7) . ?
S3 C200 1.771(9) . ?
S4 O205 1.388(11) . ?
S4 O207 1.435(9) . ?
S4 O206 1.469(10) . ?
S4 C214 1.774(10) . ?
O203 C206 1.228(10) . ?
O204 C209 1.241(11) . ?
N200 C207 1.349(11) . ?
N200 C203 1.397(11) . ?
N200 H200 0.8800 . ?
N210 C216 1.380(11) . ?
N210 C208 1.408(12) . ?
N210 H210 0.8800 . ?
C200 C201 1.387(12) . ?
C200 C205 1.398(12) . ?
C201 C202 1.387(13) . ?
C201 H201 0.9500 . ?
C202 C203 1.403(13) . ?
C202 H202 0.9500 . ?
C203 C204 1.408(11) . ?
C204 C205 1.389(11) . ?
C204 C206 1.468(12) . ?
C205 H205 0.9500 . ?
C206 C207 1.491(11) . ?
C207 C208 1.360(12) . ?
C208 C209 1.494(11) . ?
C209 C217 1.422(13) . ?
C213 C214 1.349(14) . ?
C213 C217 1.413(12) . ?
C213 H213 0.9500 . ?
C214 C215 1.392(14) . ?
C215 C218 1.380(13) . ?
C215 H215 0.9500 . ?
C216 C218 1.378(14) . ?
C216 C217 1.432(13) . ?
C218 H218 0.9500 . ?
NA1 O301 2.326(11) . ?
NA1 O525 2.328(10) 1_545 ?
NA1 O522 2.401(9) 1_545 ?
NA1 O501 2.434(8) 1_545 ?
NA1 O320 2.459(7) 1_545 ?
NA1 O319 2.478(9) 1_545 ?
NA1 N306 2.819(8) 1_545 ?
O301 N300 1.220(15) . ?
O302 N300 1.288(17) . ?
O303 N300 1.237(17) . ?
N306 O319 1.227(9) . ?
N306 O321 1.266(9) . ?
N306 O320 1.281(9) . ?
N306 NA1 2.819(8) 1_565 ?
O319 NA1 2.478(9) 1_565 ?
O320 NA1 2.459(7) 1_565 ?
O307 N302 1.316(12) . ?
O308 N302 1.249(13) . ?
O309 N302 1.256(11) . ?
O310 N303 1.257(9) . ?
O311 N303 1.240(10) . ?
O312 N303 1.277(9) . ?
O313 N304 1.268(16) . ?
O314 N304 1.300(17) . ?
O315 N304 1.242(15) . ?
O316 N305 1.225(13) . ?
O317 N305 1.142(19) . ?
O318 N305 1.271(17) . ?
O322 N307 1.249(11) . ?
O323 N307 1.270(12) . ?
O324 N307 1.232(11) . ?
O325 N308 1.258(11) . ?
O326 N308 1.283(11) . ?
O327 N308 1.188(10) . ?
N309 O329 1.196(14) . ?
N309 O330 1.270(15) . ?
N309 O328 1.271(14) . ?
O501 NA1 2.434(8) 1_565 ?
O522 NA1 2.401(9) 1_565 ?
O525 NA1 2.328(10) 1_565 ?

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
N13 PD1 N15 86.5(3) . . ?
N13 PD1 N2 178.1(3) . . ?
N15 PD1 N2 93.6(3) . . ?
N13 PD1 N1 93.4(3) . . ?
N15 PD1 N1 179.1(3) . . ?
N2 PD1 N1 86.4(3) . . ?
N17 PD2 N19 87.6(3) . . ?
N17 PD2 N4 92.9(3) . . ?
N19 PD2 N4 177.8(3) . . ?
N17 PD2 N3 176.6(3) . . ?
N19 PD2 N3 93.1(3) . . ?
N4 PD2 N3 86.4(3) . . ?
N23 PD3 N21 84.9(3) . . ?
N23 PD3 N6 94.7(3) . . ?
N21 PD3 N6 176.4(2) . . ?
N23 PD3 N5 178.5(3) . . ?
N21 PD3 N5 94.8(3) . . ?
N6 PD3 N5 85.8(3) . . ?
N29 PD4 N31 87.4(3) . . ?
N29 PD4 N10 92.7(3) . . ?
N31 PD4 N10 177.5(3) . . ?
N29 PD4 N9 176.3(3) . . ?
N31 PD4 N9 94.0(3) . . ?
N10 PD4 N9 85.7(3) . . ?
N25 PD5 N27 89.5(3) . . ?
N25 PD5 N7 175.4(3) . . ?
N27 PD5 N7 92.3(3) . . ?
N25 PD5 N8 91.9(3) . . ?
N27 PD5 N8 177.6(3) . . ?
N7 PD5 N8 86.2(3) . . ?
N33 PD6 N35 87.5(3) . . ?
N33 PD6 N12 177.0(3) . . ?
N35 PD6 N12 93.5(3) . . ?
N33 PD6 N11 92.2(3) . . ?
N35 PD6 N11 179.0(3) . . ?
N12 PD6 N11 86.7(3) . . ?
C4 N1 C1 111.3(8) . . ?
C4 N1 C3 108.5(7) . . ?
C1 N1 C3 107.5(8) . . ?
C4 N1 PD1 110.6(6) . . ?
C1 N1 PD1 107.4(6) . . ?
C3 N1 PD1 111.5(5) . . ?
C5 N2 C6 111.8(9) . . ?
C5 N2 C2 106.6(8) . . ?
C6 N2 C2 111.5(8) . . ?
C5 N2 PD1 112.7(6) . . ?
C6 N2 PD1 110.0(6) . . ?
C2 N2 PD1 103.9(6) . . ?
C10 N3 C7 111.1(11) . . ?
C10 N3 C9 109.2(9) . . ?
C7 N3 C9 108.6(11) . . ?
C10 N3 PD2 112.5(7) . . ?
C7 N3 PD2 104.8(6) . . ?
C9 N3 PD2 110.6(7) . . ?
C12 N4 C11 110.0(8) . . ?
C12 N4 C8 107.0(9) . . ?
C11 N4 C8 113.2(9) . . ?
C12 N4 PD2 112.4(6) . . ?
C11 N4 PD2 109.2(6) . . ?
C8 N4 PD2 105.0(5) . . ?
C14 N5 C18 109.1(6) . . ?
C14 N5 C17 110.6(6) . . ?
C18 N5 C17 109.2(7) . . ?
C14 N5 PD3 106.5(5) . . ?
C18 N5 PD3 113.6(5) . . ?
C17 N5 PD3 107.9(5) . . ?
C15 N6 C13 111.0(6) . . ?
C15 N6 C16 109.7(6) . . ?
C13 N6 C16 106.8(6) . . ?
C15 N6 PD3 108.4(5) . . ?
C13 N6 PD3 105.9(5) . . ?
C16 N6 PD3 115.0(5) . . ?
C23 N7 C24 111.2(9) . . ?
C23 N7 C19 108.5(9) . . ?
C24 N7 C19 108.3(10) . . ?
C23 N7 PD5 114.8(7) . . ?
C24 N7 PD5 109.3(6) . . ?
C19 N7 PD5 104.4(6) . . ?
C22 N8 C20 110.9(9) . . ?
C22 N8 C21 109.1(8) . . ?
C20 N8 C21 108.2(10) . . ?
C22 N8 PD5 111.5(6) . . ?
C20 N8 PD5 105.9(6) . . ?
C21 N8 PD5 111.1(6) . . ?
C30 N9 C29 111.0(9) . . ?
C30 N9 C26 114.6(9) . . ?
C29 N9 C26 102.2(9) . . ?
C30 N9 PD4 111.3(7) . . ?
C29 N9 PD4 111.8(7) . . ?
C26 N9 PD4 105.6(6) . . ?
C28 N10 C25 112.5(9) . . ?
C28 N10 C27 109.8(8) . . ?
C25 N10 C27 107.5(8) . . ?
C28 N10 PD4 109.1(6) . . ?
C25 N10 PD4 105.3(5) . . ?
C27 N10 PD4 112.6(6) . . ?
C36 N11 C35 109.0(9) . . ?
C36 N11 C32 110.6(9) . . ?
C35 N11 C32 108.4(10) . . ?
C36 N11 PD6 113.8(7) . . ?
C35 N11 PD6 109.7(6) . . ?
C32 N11 PD6 105.2(5) . . ?
C33 N12 C34 108.4(9) . . ?
C33 N12 C31 108.8(9) . . ?
C34 N12 C31 110.7(9) . . ?
C33 N12 PD6 113.4(6) . . ?
C34 N12 PD6 110.6(7) . . ?
C31 N12 PD6 104.8(6) . . ?
C42 N13 C40 106.7(7) . . ?
C42 N13 PD1 125.5(6) . . ?
C40 N13 PD1 127.1(5) . . ?
C42 N14 C41 108.2(6) . . ?
C42 N14 C57 124.4(7) . . ?
C41 N14 C57 127.5(7) . . ?
C39 N15 C37 107.1(7) . . ?
C39 N15 PD1 126.7(6) . . ?
C37 N15 PD1 125.6(5) . . ?
C39 N16 C38 107.1(7) . . ?
C39 N16 C43 127.2(7) . . ?
C38 N16 C43 125.5(7) . . ?
C87 N17 C86 105.7(7) . . ?
C87 N17 PD2 122.1(5) . . ?
C86 N17 PD2 131.5(6) . . ?
C87 N18 C85 107.9(6) . . ?
C87 N18 C78 124.6(7) . . ?
C85 N18 C78 127.5(7) . . ?
C90 N19 C89 107.3(6) . . ?
C90 N19 PD2 124.3(5) . . ?
C89 N19 PD2 128.0(6) . . ?
C90 N20 C88 107.3(7) . . ?
C90 N20 C47 123.5(7) . . ?
C88 N20 C47 129.0(7) . . ?
C75 N21 C73 106.7(6) . . ?
C75 N21 PD3 122.4(5) . . ?
C73 N21 PD3 129.4(5) . . ?
C75 N22 C74 107.2(6) . . ?
C75 N22 C76 124.9(6) . . ?
C74 N22 C76 127.9(7) . . ?
C72 N23 C70 105.3(6) . . ?
C72 N23 PD3 125.7(5) . . ?
C70 N23 PD3 127.3(5) . . ?
C72 N24 C71 108.4(6) . . ?
C72 N24 C65 125.5(6) . . ?
C71 N24 C65 126.0(7) . . ?
C51 N25 C49 106.9(6) . . ?
C51 N25 PD5 122.1(5) . . ?
C49 N25 PD5 131.0(5) . . ?
C51 N26 C50 108.8(7) . . ?
C51 N26 C55 126.1(7) . . ?
C50 N26 C55 125.0(7) . . ?
C54 N27 C52 108.0(7) . . ?
C54 N27 PD5 124.9(5) . . ?
C52 N27 PD5 126.8(5) . . ?
C54 N28 C53 107.4(6) . . ?
C54 N28 C61 125.1(7) . . ?
C53 N28 C61 127.4(6) . . ?
C96 N29 C94 105.7(7) . . ?
C96 N29 PD4 126.5(6) . . ?
C94 N29 PD4 127.7(5) . . ?
C96 N30 C95 106.5(7) . . ?
C96 N30 C59 125.4(7) . . ?
C95 N30 C59 128.1(7) . . ?
C69 N31 C67 106.4(6) . . ?
C69 N31 PD4 123.0(5) . . ?
C67 N31 PD4 130.5(5) . . ?
C69 N32 C68 106.6(6) . . ?
C69 N32 C63 126.4(6) . . ?
C68 N32 C63 127.0(6) . . ?
C84 N33 C82 107.0(8) . . ?
C84 N33 PD6 123.0(6) . . ?
C82 N33 PD6 129.6(6) . . ?
C84 N34 C83 107.5(7) . . ?
C84 N34 C80 123.8(7) . . ?
C83 N34 C80 128.6(8) . . ?
C93 N35 C91 107.8(7) . . ?
C93 N35 PD6 122.1(5) . . ?
C91 N35 PD6 129.0(6) . . ?
C93 N36 C92 106.9(7) . . ?
C93 N36 C45 125.0(7) . . ?
C92 N36 C45 128.1(7) . . ?
N1 C1 C2 108.7(8) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 N2 110.4(8) . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
N2 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4D 109.5 . . ?
N1 C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
N1 C4 H4F 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N3 118.2(12) . . ?
C8 C7 H7A 107.8 . . ?
N3 C7 H7A 107.8 . . ?
C8 C7 H7B 107.8 . . ?
N3 C7 H7B 107.8 . . ?
H7A C7 H7B 107.1 . . ?
C7 C8 N4 114.1(10) . . ?
C7 C8 H8A 108.7 . . ?
N4 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
N4 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 C14 108.8(6) . . ?
N6 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N6 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N5 C14 C13 111.4(7) . . ?
N5 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N5 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N7 114.0(10) . . ?
C20 C19 H19A 108.8 . . ?
N7 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
N7 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 N8 112.6(10) . . ?
C19 C20 H20A 109.1 . . ?
N8 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
N8 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N10 113.3(10) . . ?
C26 C25 H25A 108.9 . . ?
N10 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
N10 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 N9 109.4(9) . . ?
C25 C26 H26A 109.8 . . ?
N9 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
N9 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
N10 C27 H27A 109.5 . . ?
N10 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N10 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 H28A 109.5 . . ?
N10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 H29A 109.5 . . ?
N9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N9 C30 H30A 109.5 . . ?
N9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N12 111.1(10) . . ?
C32 C31 H31A 109.4 . . ?
N12 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
N12 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 N11 111.2(9) . . ?
C31 C32 H32A 109.4 . . ?
N11 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
N11 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N12 C33 H33A 109.5 . . ?
N12 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N12 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N12 C34 H34A 109.5 . . ?
N12 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N12 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N11 C35 H35A 109.5 . . ?
N11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N11 C36 H36A 109.5 . . ?
N11 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N11 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N15 C37 C38 110.2(7) . . ?
N15 C37 H37 124.9 . . ?
C38 C37 H37 124.9 . . ?
C37 C38 N16 105.9(8) . . ?
C37 C38 H38 127.1 . . ?
N16 C38 H38 127.1 . . ?
N15 C39 N16 109.7(7) . . ?
N15 C39 H39 125.1 . . ?
N16 C39 H39 125.1 . . ?
C41 C40 N13 109.1(7) . . ?
C41 C40 H40 125.4 . . ?
N13 C40 H40 125.4 . . ?
C40 C41 N14 106.0(7) . . ?
C40 C41 H41 127.0 . . ?
N14 C41 H41 127.0 . . ?
N13 C42 N14 110.0(7) . . ?
N13 C42 H42 125.0 . . ?
N14 C42 H42 125.0 . . ?
C44 C43 C48 122.7(7) . . ?
C44 C43 N16 118.7(7) . . ?
C48 C43 N16 118.7(7) . . ?
C43 C44 C45 118.4(8) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 120.5(8) . . ?
C46 C45 N36 120.1(7) . . ?
C44 C45 N36 119.4(7) . . ?
C47 C46 C45 119.1(7) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 122.8(8) . . ?
C46 C47 N20 119.3(7) . . ?
C48 C47 N20 117.9(7) . . ?
C43 C48 C47 116.4(8) . . ?
C43 C48 H48 121.8 . . ?
C47 C48 H48 121.8 . . ?
C50 C49 N25 108.7(7) . . ?
C50 C49 H49 125.6 . . ?
N25 C49 H49 125.6 . . ?
C49 C50 N26 105.8(7) . . ?
C49 C50 H50 127.1 . . ?
N26 C50 H50 127.1 . . ?
N26 C51 N25 109.7(7) . . ?
N26 C51 H51 125.1 . . ?
N25 C51 H51 125.1 . . ?
C53 C52 N27 107.6(7) . . ?
C53 C52 H52 126.2 . . ?
N27 C52 H52 126.2 . . ?
C52 C53 N28 107.1(7) . . ?
C52 C53 H53 126.5 . . ?
N28 C53 H53 126.5 . . ?
N27 C54 N28 109.9(7) . . ?
N27 C54 H54 125.0 . . ?
N28 C54 H54 125.0 . . ?
C56 C55 C60 121.0(7) . . ?
C56 C55 N26 120.0(7) . . ?
C60 C55 N26 118.6(7) . . ?
C57 C56 C55 119.5(7) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 121.6(7) . . ?
C56 C57 N14 118.3(7) . . ?
C58 C57 N14 120.0(7) . . ?
C59 C58 C57 117.1(7) . . ?
C59 C58 H58 121.4 . . ?
C57 C58 H58 121.4 . . ?
C60 C59 C58 122.4(7) . . ?
C60 C59 N30 117.6(7) . . ?
C58 C59 N30 120.0(7) . . ?
C59 C60 C55 118.1(7) . . ?
C59 C60 H60 120.9 . . ?
C55 C60 H60 120.9 . . ?
C66 C61 C62 121.6(6) . . ?
C66 C61 N28 118.4(7) . . ?
C62 C61 N28 120.0(6) . . ?
C61 C62 C63 119.3(7) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C64 C63 C62 120.6(7) . . ?
C64 C63 N32 119.7(6) . . ?
C62 C63 N32 119.7(6) . . ?
C65 C64 C63 117.8(7) . . ?
C65 C64 H64 121.1 . . ?
C63 C64 H64 121.1 . . ?
C64 C65 C66 123.1(6) . . ?
C64 C65 N24 119.2(6) . . ?
C66 C65 N24 117.7(7) . . ?
C61 C66 C65 117.5(7) . . ?
C61 C66 H66 121.3 . . ?
C65 C66 H66 121.3 . . ?
C68 C67 N31 108.5(7) . . ?
C68 C67 H67 125.8 . . ?
N31 C67 H67 125.8 . . ?
C67 C68 N32 106.6(6) . . ?
C67 C68 H68 126.7 . . ?
N32 C68 H68 126.7 . . ?
N31 C69 N32 111.9(7) . . ?
N31 C69 H69 124.0 . . ?
N32 C69 H69 124.0 . . ?
C71 C70 N23 110.0(7) . . ?
C71 C70 H70 125.0 . . ?
N23 C70 H70 125.0 . . ?
C70 C71 N24 105.7(7) . . ?
C70 C71 H71 127.2 . . ?
N24 C71 H71 127.2 . . ?
N23 C72 N24 110.5(6) . . ?
N23 C72 H72 124.8 . . ?
N24 C72 H72 124.8 . . ?
C74 C73 N21 108.4(7) . . ?
C74 C73 H73 125.8 . . ?
N21 C73 H73 125.8 . . ?
C73 C74 N22 107.5(7) . . ?
C73 C74 H74 126.2 . . ?
N22 C74 H74 126.2 . . ?
N21 C75 N22 110.2(6) . . ?
N21 C75 H75 124.9 . . ?
N22 C75 H75 124.9 . . ?
C81 C76 C77 122.7(7) . . ?
C81 C76 N22 119.0(7) . . ?
C77 C76 N22 118.2(7) . . ?
C78 C77 C76 117.9(7) . . ?
C78 C77 H77 121.0 . . ?
C76 C77 H77 121.0 . . ?
C77 C78 C79 121.9(7) . . ?
C77 C78 N18 118.7(7) . . ?
C79 C78 N18 119.4(7) . . ?
C78 C79 C80 118.0(7) . . ?
C78 C79 H79 121.0 . . ?
C80 C79 H79 121.0 . . ?
C79 C80 C81 122.6(7) . . ?
C79 C80 N34 117.4(7) . . ?
C81 C80 N34 119.7(7) . . ?
C76 C81 C80 116.9(7) . . ?
C76 C81 H81 121.6 . . ?
C80 C81 H81 121.6 . . ?
C83 C82 N33 108.9(9) . . ?
C83 C82 H82 125.6 . . ?
N33 C82 H82 125.6 . . ?
C82 C83 N34 106.8(10) . . ?
C82 C83 H83 126.6 . . ?
N34 C83 H83 126.6 . . ?
N33 C84 N34 109.9(7) . . ?
N33 C84 H84 125.1 . . ?
N34 C84 H84 125.1 . . ?
C86 C85 N18 104.8(7) . . ?
C86 C85 H85 127.6 . . ?
N18 C85 H85 127.6 . . ?
C85 C86 N17 110.2(7) . . ?
C85 C86 H86 124.9 . . ?
N17 C86 H86 124.9 . . ?
N17 C87 N18 111.3(7) . . ?
N17 C87 H87 124.3 . . ?
N18 C87 H87 124.3 . . ?
C89 C88 N20 106.8(7) . . ?
C89 C88 H88 126.6 . . ?
N20 C88 H88 126.6 . . ?
C88 C89 N19 108.7(8) . . ?
C88 C89 H89 125.6 . . ?
N19 C89 H89 125.6 . . ?
N19 C90 N20 109.7(7) . . ?
N19 C90 H90 125.1 . . ?
N20 C90 H90 125.1 . . ?
C92 C91 N35 107.7(8) . . ?
C92 C91 H91 126.1 . . ?
N35 C91 H91 126.1 . . ?
C91 C92 N36 107.0(8) . . ?
C91 C92 H92 126.5 . . ?
N36 C92 H92 126.5 . . ?
N35 C93 N36 110.5(8) . . ?
N35 C93 H93 124.7 . . ?
N36 C93 H93 124.7 . . ?
C95 C94 N29 108.5(7) . . ?
C95 C94 H94 125.8 . . ?
N29 C94 H94 125.8 . . ?
C94 C95 N30 106.8(8) . . ?
C94 C95 H95 126.6 . . ?
N30 C95 H95 126.6 . . ?
N29 C96 N30 112.5(8) . . ?
N29 C96 H96 123.7 . . ?
N30 C96 H96 123.7 . . ?
O2 S1 O1 114.2(4) . . ?
O2 S1 O3 112.3(4) . . ?
O1 S1 O3 112.1(4) . . ?
O2 S1 C100 105.6(4) . . ?
O1 S1 C100 106.4(3) . . ?
O3 S1 C100 105.4(4) . . ?
O6 S2 O8 111.0(5) . . ?
O6 S2 O7 112.2(5) . . ?
O8 S2 O7 113.9(5) . . ?
O6 S2 C114 105.2(4) . . ?
O8 S2 C114 107.1(5) . . ?
O7 S2 C114 106.9(4) . . ?
C108 N100 C111 109.7(7) . . ?
C108 N100 H100 125.1 . . ?
C111 N100 H100 125.1 . . ?
C107 N101 C103 110.5(6) . . ?
C107 N101 H10D 124.8 . . ?
C103 N101 H10D 124.8 . . ?
C105 C100 C101 121.3(7) . . ?
C105 C100 S1 117.6(6) . . ?
C101 C100 S1 121.0(6) . . ?
C102 C101 C100 120.4(7) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C103 C102 C101 118.4(7) . . ?
C103 C102 H102 120.8 . . ?
C101 C102 H102 120.8 . . ?
C102 C103 C104 121.5(7) . . ?
C102 C103 N101 129.4(7) . . ?
C104 C103 N101 109.1(7) . . ?
C103 C104 C105 121.0(8) . . ?
C103 C104 C106 108.5(7) . . ?
C105 C104 C106 130.6(7) . . ?
C100 C105 C104 117.5(7) . . ?
C100 C105 H105 121.3 . . ?
C104 C105 H105 121.3 . . ?
O4 C106 C104 130.3(7) . . ?
O4 C106 C107 125.6(8) . . ?
C104 C106 C107 104.1(7) . . ?
C108 C107 N101 124.8(7) . . ?
C108 C107 C106 127.3(8) . . ?
N101 C107 C106 107.9(7) . . ?
C107 C108 N100 128.5(7) . . ?
C107 C108 C109 124.5(8) . . ?
N100 C108 C109 106.9(7) . . ?
O5 C109 C110 130.1(7) . . ?
O5 C109 C108 123.8(8) . . ?
C110 C109 C108 106.0(7) . . ?
C115 C110 C111 120.6(8) . . ?
C115 C110 C109 132.4(8) . . ?
C111 C110 C109 107.0(7) . . ?
C112 C111 N100 127.8(8) . . ?
C112 C111 C110 121.9(7) . . ?
N100 C111 C110 110.3(7) . . ?
C111 C112 C113 118.1(8) . . ?
C111 C112 H112 121.0 . . ?
C113 C112 H112 121.0 . . ?
C112 C113 C114 119.2(9) . . ?
C112 C113 H113 120.4 . . ?
C114 C113 H113 120.4 . . ?
C115 C114 C113 121.5(8) . . ?
C115 C114 S2 118.7(6) . . ?
C113 C114 S2 119.8(7) . . ?
C110 C115 C114 118.6(8) . . ?
C110 C115 H115 120.7 . . ?
C114 C115 H115 120.7 . . ?
O202 S3 O200 112.8(5) . . ?
O202 S3 O201 111.6(5) . . ?
O200 S3 O201 112.6(5) . . ?
O202 S3 C200 106.4(4) . . ?
O200 S3 C200 105.9(4) . . ?
O201 S3 C200 107.0(4) . . ?
O205 S4 O207 112.2(7) . . ?
O205 S4 O206 115.0(7) . . ?
O207 S4 O206 109.5(6) . . ?
O205 S4 C214 107.5(6) . . ?
O207 S4 C214 105.4(5) . . ?
O206 S4 C214 106.8(5) . . ?
C207 N200 C203 109.8(7) . . ?
C207 N200 H200 125.1 . . ?
C203 N200 H200 125.1 . . ?
C216 N210 C208 110.0(7) . . ?
C216 N210 H210 125.0 . . ?
C208 N210 H210 125.0 . . ?
C201 C200 C205 121.6(8) . . ?
C201 C200 S3 120.5(7) . . ?
C205 C200 S3 117.9(6) . . ?
C202 C201 C200 121.2(9) . . ?
C202 C201 H201 119.4 . . ?
C200 C201 H201 119.4 . . ?
C201 C202 C203 117.3(8) . . ?
C201 C202 H202 121.4 . . ?
C203 C202 H202 121.4 . . ?
N200 C203 C202 128.5(8) . . ?
N200 C203 C204 109.7(8) . . ?
C202 C203 C204 121.8(8) . . ?
C205 C204 C203 119.8(8) . . ?
C205 C204 C206 132.9(8) . . ?
C203 C204 C206 107.3(7) . . ?
C204 C205 C200 118.2(8) . . ?
C204 C205 H205 120.9 . . ?
C200 C205 H205 120.9 . . ?
O203 C206 C204 130.8(8) . . ?
O203 C206 C207 125.2(8) . . ?
C204 C206 C207 103.9(7) . . ?
N200 C207 C208 126.5(8) . . ?
N200 C207 C206 109.2(7) . . ?
C208 C207 C206 124.2(8) . . ?
C207 C208 N210 125.5(8) . . ?
C207 C208 C209 127.2(8) . . ?
N210 C208 C209 107.1(7) . . ?
O204 C209 C217 130.7(8) . . ?
O204 C209 C208 124.1(8) . . ?
C217 C209 C208 105.2(8) . . ?
C214 C213 C217 120.3(9) . . ?
C214 C213 H213 119.9 . . ?
C217 C213 H213 119.9 . . ?
C213 C214 C215 121.1(9) . . ?
C213 C214 S4 119.5(7) . . ?
C215 C214 S4 119.4(8) . . ?
C218 C215 C214 121.0(10) . . ?
C218 C215 H215 119.5 . . ?
C214 C215 H215 119.5 . . ?
C218 C216 N210 130.6(9) . . ?
C218 C216 C217 120.8(8) . . ?
N210 C216 C217 108.6(8) . . ?
C213 C217 C209 132.8(9) . . ?
C213 C217 C216 117.7(9) . . ?
C209 C217 C216 109.0(8) . . ?
C216 C218 C215 118.8(9) . . ?
C216 C218 H218 120.6 . . ?
C215 C218 H218 120.6 . . ?
O301 NA1 O525 118.2(5) . 1_545 ?
O301 NA1 O522 94.5(4) . 1_545 ?
O525 NA1 O522 92.2(3) 1_545 1_545 ?
O301 NA1 O501 90.7(4) . 1_545 ?
O525 NA1 O501 88.6(3) 1_545 1_545 ?
O522 NA1 O501 173.7(3) 1_545 1_545 ?
O301 NA1 O320 144.8(4) . 1_545 ?
O525 NA1 O320 96.8(3) 1_545 1_545 ?
O522 NA1 O320 86.8(3) 1_545 1_545 ?
O501 NA1 O320 86.9(3) 1_545 1_545 ?
O301 NA1 O319 92.0(4) . 1_545 ?
O525 NA1 O319 149.0(3) 1_545 1_545 ?
O522 NA1 O319 91.7(3) 1_545 1_545 ?
O501 NA1 O319 84.4(3) 1_545 1_545 ?
O320 NA1 O319 52.8(2) 1_545 1_545 ?
O301 NA1 N306 117.8(4) . 1_545 ?
O525 NA1 N306 123.7(3) 1_545 1_545 ?
O522 NA1 N306 89.0(2) 1_545 1_545 ?
O501 NA1 N306 85.3(2) 1_545 1_545 ?
O320 NA1 N306 27.0(2) 1_545 1_545 ?
O319 NA1 N306 25.8(2) 1_545 1_545 ?
N300 O301 NA1 166.2(13) . . ?
O301 N300 O303 123.1(16) . . ?
O301 N300 O302 117.4(16) . . ?
O303 N300 O302 119.4(13) . . ?
O319 N306 O321 121.7(7) . . ?
O319 N306 O320 122.0(7) . . ?
O321 N306 O320 116.3(6) . . ?
O319 N306 NA1 61.4(5) . 1_565 ?
O321 N306 NA1 176.9(5) . 1_565 ?
O320 N306 NA1 60.7(4) . 1_565 ?
N306 O319 NA1 92.8(5) . 1_565 ?
N306 O320 NA1 92.4(4) . 1_565 ?
O308 N302 O309 124.6(10) . . ?
O308 N302 O307 119.9(9) . . ?
O309 N302 O307 115.5(10) . . ?
O311 N303 O310 122.0(7) . . ?
O311 N303 O312 119.7(8) . . ?
O310 N303 O312 118.3(8) . . ?
O315 N304 O313 120.0(15) . . ?
O315 N304 O314 116.0(15) . . ?
O313 N304 O314 124.0(15) . . ?
O317 N305 O316 123.7(17) . . ?
O317 N305 O318 116.2(15) . . ?
O316 N305 O318 120.1(14) . . ?
O324 N307 O322 119.9(10) . . ?
O324 N307 O323 120.8(10) . . ?
O322 N307 O323 119.4(9) . . ?
O327 N308 O325 120.9(9) . . ?
O327 N308 O326 120.5(9) . . ?
O325 N308 O326 118.6(9) . . ?
O329 N309 O330 124(2) . . ?
O329 N309 O328 118(2) . . ?
O330 N309 O328 117.5(17) . . ?

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
C4 N1 C1 C2 84.8(10) . . . . ?
C3 N1 C1 C2 -156.5(8) . . . . ?
PD1 N1 C1 C2 -36.4(10) . . . . ?
N1 C1 C2 N2 54.5(12) . . . . ?
C5 N2 C2 C1 -162.0(9) . . . . ?
C6 N2 C2 C1 75.7(12) . . . . ?
PD1 N2 C2 C1 -42.8(10) . . . . ?
C10 N3 C7 C8 -94.6(16) . . . . ?
C9 N3 C7 C8 145.3(15) . . . . ?
PD2 N3 C7 C8 27.1(18) . . . . ?
N3 C7 C8 N4 -41(2) . . . . ?
C12 N4 C8 C7 150.1(14) . . . . ?
C11 N4 C8 C7 -88.5(15) . . . . ?
PD2 N4 C8 C7 30.5(15) . . . . ?
C15 N6 C13 C14 74.7(9) . . . . ?
C16 N6 C13 C14 -165.7(7) . . . . ?
PD3 N6 C13 C14 -42.8(8) . . . . ?
C18 N5 C14 C13 -156.2(7) . . . . ?
C17 N5 C14 C13 83.6(8) . . . . ?
PD3 N5 C14 C13 -33.3(8) . . . . ?
N6 C13 C14 N5 52.5(9) . . . . ?
C23 N7 C19 C20 -156.6(12) . . . . ?
C24 N7 C19 C20 82.6(14) . . . . ?
PD5 N7 C19 C20 -33.7(14) . . . . ?
N7 C19 C20 N8 48.3(16) . . . . ?
C22 N8 C20 C19 85.7(12) . . . . ?
C21 N8 C20 C19 -154.7(11) . . . . ?
PD5 N8 C20 C19 -35.5(13) . . . . ?
C28 N10 C25 C26 80.8(11) . . . . ?
C27 N10 C25 C26 -158.2(10) . . . . ?
PD4 N10 C25 C26 -37.9(11) . . . . ?
N10 C25 C26 N9 52.7(14) . . . . ?
C30 N9 C26 C25 84.9(12) . . . . ?
C29 N9 C26 C25 -155.0(11) . . . . ?
PD4 N9 C26 C25 -38.0(11) . . . . ?
C33 N12 C31 C32 -161.6(10) . . . . ?
C34 N12 C31 C32 79.3(12) . . . . ?
PD6 N12 C31 C32 -40.0(11) . . . . ?
N12 C31 C32 N11 52.7(14) . . . . ?
C36 N11 C32 C31 -159.2(10) . . . . ?
C35 N11 C32 C31 81.4(11) . . . . ?
PD6 N11 C32 C31 -35.9(12) . . . . ?
C39 N15 C37 C38 -1.1(12) . . . . ?
PD1 N15 C37 C38 170.8(7) . . . . ?
N15 C37 C38 N16 0.7(13) . . . . ?
C39 N16 C38 C37 -0.1(12) . . . . ?
C43 N16 C38 C37 175.6(9) . . . . ?
C37 N15 C39 N16 1.1(10) . . . . ?
PD1 N15 C39 N16 -170.8(6) . . . . ?
C38 N16 C39 N15 -0.6(10) . . . . ?
C43 N16 C39 N15 -176.2(8) . . . . ?
C42 N13 C40 C41 2.9(11) . . . . ?
PD1 N13 C40 C41 -168.1(7) . . . . ?
N13 C40 C41 N14 -2.0(11) . . . . ?
C42 N14 C41 C40 0.3(10) . . . . ?
C57 N14 C41 C40 -179.1(8) . . . . ?
C40 N13 C42 N14 -2.7(10) . . . . ?
PD1 N13 C42 N14 168.5(6) . . . . ?
C41 N14 C42 N13 1.5(10) . . . . ?
C57 N14 C42 N13 -179.0(7) . . . . ?
C39 N16 C43 C44 -158.1(8) . . . . ?
C38 N16 C43 C44 27.1(14) . . . . ?
C39 N16 C43 C48 21.6(13) . . . . ?
C38 N16 C43 C48 -153.2(9) . . . . ?
C48 C43 C44 C45 -0.1(13) . . . . ?
N16 C43 C44 C45 179.6(7) . . . . ?
C43 C44 C45 C46 -1.4(12) . . . . ?
C43 C44 C45 N36 178.5(7) . . . . ?
C93 N36 C45 C46 13.3(12) . . . . ?
C92 N36 C45 C46 -166.2(9) . . . . ?
C93 N36 C45 C44 -166.6(8) . . . . ?
C92 N36 C45 C44 13.9(13) . . . . ?
C44 C45 C46 C47 3.4(12) . . . . ?
N36 C45 C46 C47 -176.5(7) . . . . ?
C45 C46 C47 C48 -4.1(12) . . . . ?
C45 C46 C47 N20 175.5(7) . . . . ?
C90 N20 C47 C46 -27.6(11) . . . . ?
C88 N20 C47 C46 157.8(8) . . . . ?
C90 N20 C47 C48 152.0(8) . . . . ?
C88 N20 C47 C48 -22.6(12) . . . . ?
C44 C43 C48 C47 -0.5(12) . . . . ?
N16 C43 C48 C47 179.8(7) . . . . ?
C46 C47 C48 C43 2.6(12) . . . . ?
N20 C47 C48 C43 -177.0(7) . . . . ?
C51 N25 C49 C50 -0.7(9) . . . . ?
PD5 N25 C49 C50 178.3(6) . . . . ?
N25 C49 C50 N26 -1.2(9) . . . . ?
C51 N26 C50 C49 2.8(9) . . . . ?
C55 N26 C50 C49 178.4(7) . . . . ?
C50 N26 C51 N25 -3.3(9) . . . . ?
C55 N26 C51 N25 -178.8(7) . . . . ?
C49 N25 C51 N26 2.5(9) . . . . ?
PD5 N25 C51 N26 -176.6(5) . . . . ?
C54 N27 C52 C53 1.2(9) . . . . ?
PD5 N27 C52 C53 175.5(6) . . . . ?
N27 C52 C53 N28 -0.8(9) . . . . ?
C54 N28 C53 C52 0.2(9) . . . . ?
C61 N28 C53 C52 178.9(7) . . . . ?
C52 N27 C54 N28 -1.1(9) . . . . ?
PD5 N27 C54 N28 -175.5(5) . . . . ?
C53 N28 C54 N27 0.5(9) . . . . ?
C61 N28 C54 N27 -178.2(7) . . . . ?
C51 N26 C55 C56 -158.5(8) . . . . ?
C50 N26 C55 C56 26.6(12) . . . . ?
C51 N26 C55 C60 14.5(12) . . . . ?
C50 N26 C55 C60 -160.3(8) . . . . ?
C60 C55 C56 C57 3.8(13) . . . . ?
N26 C55 C56 C57 176.7(7) . . . . ?
C55 C56 C57 C58 -5.9(13) . . . . ?
C55 C56 C57 N14 177.8(7) . . . . ?
C42 N14 C57 C56 -38.6(12) . . . . ?
C41 N14 C57 C56 140.8(9) . . . . ?
C42 N14 C57 C58 145.1(9) . . . . ?
C41 N14 C57 C58 -35.6(13) . . . . ?
C56 C57 C58 C59 4.8(13) . . . . ?
N14 C57 C58 C59 -179.0(8) . . . . ?
C57 C58 C59 C60 -1.7(13) . . . . ?
C57 C58 C59 N30 179.3(8) . . . . ?
C96 N30 C59 C60 -44.2(11) . . . . ?
C95 N30 C59 C60 137.8(9) . . . . ?
C96 N30 C59 C58 134.8(9) . . . . ?
C95 N30 C59 C58 -43.2(12) . . . . ?
C58 C59 C60 C55 -0.3(13) . . . . ?
N30 C59 C60 C55 178.7(7) . . . . ?
C56 C55 C60 C59 -0.7(12) . . . . ?
N26 C55 C60 C59 -173.7(7) . . . . ?
C54 N28 C61 C66 149.4(8) . . . . ?
C53 N28 C61 C66 -29.1(12) . . . . ?
C54 N28 C61 C62 -28.5(11) . . . . ?
C53 N28 C61 C62 153.1(8) . . . . ?
C66 C61 C62 C63 -1.8(12) . . . . ?
N28 C61 C62 C63 176.0(7) . . . . ?
C61 C62 C63 C64 2.9(12) . . . . ?
C61 C62 C63 N32 -178.4(7) . . . . ?
C69 N32 C63 C64 -165.8(7) . . . . ?
C68 N32 C63 C64 16.7(11) . . . . ?
C69 N32 C63 C62 15.5(11) . . . . ?
C68 N32 C63 C62 -162.0(7) . . . . ?
C62 C63 C64 C65 -0.9(11) . . . . ?
N32 C63 C64 C65 -179.6(7) . . . . ?
C63 C64 C65 C66 -2.3(12) . . . . ?
C63 C64 C65 N24 178.4(7) . . . . ?
C72 N24 C65 C64 -137.5(8) . . . . ?
C71 N24 C65 C64 39.0(12) . . . . ?
C72 N24 C65 C66 43.1(11) . . . . ?
C71 N24 C65 C66 -140.4(8) . . . . ?
C62 C61 C66 C65 -1.2(12) . . . . ?
N28 C61 C66 C65 -179.0(7) . . . . ?
C64 C65 C66 C61 3.3(12) . . . . ?
N24 C65 C66 C61 -177.3(7) . . . . ?
C69 N31 C67 C68 -1.3(9) . . . . ?
PD4 N31 C67 C68 -177.9(6) . . . . ?
N31 C67 C68 N32 0.4(9) . . . . ?
C69 N32 C68 C67 0.7(9) . . . . ?
C63 N32 C68 C67 178.6(7) . . . . ?
C67 N31 C69 N32 1.8(9) . . . . ?
PD4 N31 C69 N32 178.7(5) . . . . ?
C68 N32 C69 N31 -1.6(9) . . . . ?
C63 N32 C69 N31 -179.5(7) . . . . ?
C72 N23 C70 C71 -0.7(10) . . . . ?
PD3 N23 C70 C71 165.0(6) . . . . ?
N23 C70 C71 N24 2.2(10) . . . . ?
C72 N24 C71 C70 -2.8(10) . . . . ?
C65 N24 C71 C70 -179.8(8) . . . . ?
C70 N23 C72 N24 -1.1(9) . . . . ?
PD3 N23 C72 N24 -167.1(5) . . . . ?
C71 N24 C72 N23 2.5(9) . . . . ?
C65 N24 C72 N23 179.5(7) . . . . ?
C75 N21 C73 C74 0.4(10) . . . . ?
PD3 N21 C73 C74 -165.7(6) . . . . ?
N21 C73 C74 N22 -0.4(11) . . . . ?
C75 N22 C74 C73 0.3(10) . . . . ?
C76 N22 C74 C73 -177.8(8) . . . . ?
C73 N21 C75 N22 -0.2(9) . . . . ?
PD3 N21 C75 N22 167.1(5) . . . . ?
C74 N22 C75 N21 0.0(10) . . . . ?
C76 N22 C75 N21 178.1(7) . . . . ?
C75 N22 C76 C81 167.5(8) . . . . ?
C74 N22 C76 C81 -14.8(13) . . . . ?
C75 N22 C76 C77 -14.6(12) . . . . ?
C74 N22 C76 C77 163.1(8) . . . . ?
C81 C76 C77 C78 -1.7(12) . . . . ?
N22 C76 C77 C78 -179.5(7) . . . . ?
C76 C77 C78 C79 1.4(12) . . . . ?
C76 C77 C78 N18 178.6(7) . . . . ?
C87 N18 C78 C77 -154.3(7) . . . . ?
C85 N18 C78 C77 25.6(11) . . . . ?
C87 N18 C78 C79 23.0(11) . . . . ?
C85 N18 C78 C79 -157.1(8) . . . . ?
C77 C78 C79 C80 -0.4(12) . . . . ?
N18 C78 C79 C80 -177.6(7) . . . . ?
C78 C79 C80 C81 -0.2(12) . . . . ?
C78 C79 C80 N34 174.0(7) . . . . ?
C84 N34 C80 C79 -44.4(11) . . . . ?
C83 N34 C80 C79 139.4(11) . . . . ?
C84 N34 C80 C81 129.9(8) . . . . ?
C83 N34 C80 C81 -46.2(14) . . . . ?
C77 C76 C81 C80 1.1(12) . . . . ?
N22 C76 C81 C80 178.9(7) . . . . ?
C79 C80 C81 C76 -0.1(12) . . . . ?
N34 C80 C81 C76 -174.2(7) . . . . ?
C84 N33 C82 C83 -1.0(13) . . . . ?
PD6 N33 C82 C83 171.3(8) . . . . ?
N33 C82 C83 N34 0.7(15) . . . . ?
C84 N34 C83 C82 -0.1(13) . . . . ?
C80 N34 C83 C82 176.6(9) . . . . ?
C82 N33 C84 N34 0.9(10) . . . . ?
PD6 N33 C84 N34 -172.0(5) . . . . ?
C83 N34 C84 N33 -0.5(10) . . . . ?
C80 N34 C84 N33 -177.4(7) . . . . ?
C87 N18 C85 C86 1.5(9) . . . . ?
C78 N18 C85 C86 -178.4(7) . . . . ?
N18 C85 C86 N17 -0.8(9) . . . . ?
C87 N17 C86 C85 -0.3(9) . . . . ?
PD2 N17 C86 C85 -170.3(6) . . . . ?
C86 N17 C87 N18 1.3(8) . . . . ?
PD2 N17 C87 N18 172.5(5) . . . . ?
C85 N18 C87 N17 -1.8(9) . . . . ?
C78 N18 C87 N17 178.1(6) . . . . ?
C90 N20 C88 C89 1.8(9) . . . . ?
C47 N20 C88 C89 177.1(8) . . . . ?
N20 C88 C89 N19 -2.5(9) . . . . ?
C90 N19 C89 C88 2.2(9) . . . . ?
PD2 N19 C89 C88 175.8(5) . . . . ?
C89 N19 C90 N20 -1.1(9) . . . . ?
PD2 N19 C90 N20 -175.0(5) . . . . ?
C88 N20 C90 N19 -0.4(9) . . . . ?
C47 N20 C90 N19 -176.1(7) . . . . ?
C93 N35 C91 C92 -0.7(10) . . . . ?
PD6 N35 C91 C92 -168.6(6) . . . . ?
N35 C91 C92 N36 1.1(11) . . . . ?
C93 N36 C92 C91 -1.0(10) . . . . ?
C45 N36 C92 C91 178.6(8) . . . . ?
C91 N35 C93 N36 0.0(10) . . . . ?
PD6 N35 C93 N36 168.9(5) . . . . ?
C92 N36 C93 N35 0.6(10) . . . . ?
C45 N36 C93 N35 -179.0(7) . . . . ?
C96 N29 C94 C95 1.2(9) . . . . ?
PD4 N29 C94 C95 178.6(6) . . . . ?
N29 C94 C95 N30 -1.9(10) . . . . ?
C96 N30 C95 C94 1.9(9) . . . . ?
C59 N30 C95 C94 -179.8(7) . . . . ?
C94 N29 C96 N30 0.0(9) . . . . ?
PD4 N29 C96 N30 -177.4(5) . . . . ?
C95 N30 C96 N29 -1.2(9) . . . . ?
C59 N30 C96 N29 -179.6(7) . . . . ?
O2 S1 C100 C105 -53.3(7) . . . . ?
O1 S1 C100 C105 -175.0(6) . . . . ?
O3 S1 C100 C105 65.8(7) . . . . ?
O2 S1 C100 C101 123.5(7) . . . . ?
O1 S1 C100 C101 1.7(8) . . . . ?
O3 S1 C100 C101 -117.4(7) . . . . ?
C105 C100 C101 C102 -0.6(13) . . . . ?
S1 C100 C101 C102 -177.2(7) . . . . ?
C100 C101 C102 C103 1.2(13) . . . . ?
C101 C102 C103 C104 -1.3(13) . . . . ?
C101 C102 C103 N101 175.3(9) . . . . ?
C107 N101 C103 C102 -178.6(9) . . . . ?
C107 N101 C103 C104 -1.7(10) . . . . ?
C102 C103 C104 C105 0.8(13) . . . . ?
N101 C103 C104 C105 -176.4(7) . . . . ?
C102 C103 C104 C106 179.7(8) . . . . ?
N101 C103 C104 C106 2.5(10) . . . . ?
C101 C100 C105 C104 0.1(12) . . . . ?
S1 C100 C105 C104 176.8(6) . . . . ?
C103 C104 C105 C100 -0.2(12) . . . . ?
C106 C104 C105 C100 -178.8(8) . . . . ?
C103 C104 C106 O4 178.8(9) . . . . ?
C105 C104 C106 O4 -2.4(16) . . . . ?
C103 C104 C106 C107 -2.3(9) . . . . ?
C105 C104 C106 C107 176.5(9) . . . . ?
C103 N101 C107 C108 -179.3(9) . . . . ?
C103 N101 C107 C106 0.2(10) . . . . ?
O4 C106 C107 C108 -0.3(15) . . . . ?
C104 C106 C107 C108 -179.2(9) . . . . ?
O4 C106 C107 N101 -179.8(9) . . . . ?
C104 C106 C107 N101 1.3(9) . . . . ?
N101 C107 C108 N100 179.1(8) . . . . ?
C106 C107 C108 N100 -0.3(16) . . . . ?
N101 C107 C108 C109 -5.1(15) . . . . ?
C106 C107 C108 C109 175.6(8) . . . . ?
C111 N100 C108 C107 176.4(9) . . . . ?
C111 N100 C108 C109 0.0(9) . . . . ?
C107 C108 C109 O5 2.9(14) . . . . ?
N100 C108 C109 O5 179.5(8) . . . . ?
C107 C108 C109 C110 -177.3(9) . . . . ?
N100 C108 C109 C110 -0.7(9) . . . . ?
O5 C109 C110 C115 1.7(17) . . . . ?
C108 C109 C110 C115 -178.1(9) . . . . ?
O5 C109 C110 C111 -179.1(9) . . . . ?
C108 C109 C110 C111 1.1(9) . . . . ?
C108 N100 C111 C112 -179.9(9) . . . . ?
C108 N100 C111 C110 0.8(10) . . . . ?
C115 C110 C111 C112 -1.2(13) . . . . ?
C109 C110 C111 C112 179.5(8) . . . . ?
C115 C110 C111 N100 178.1(8) . . . . ?
C109 C110 C111 N100 -1.2(10) . . . . ?
N100 C111 C112 C113 179.7(8) . . . . ?
C110 C111 C112 C113 -1.0(13) . . . . ?
C111 C112 C113 C114 0.8(13) . . . . ?
C112 C113 C114 C115 1.7(14) . . . . ?
C112 C113 C114 S2 179.8(7) . . . . ?
O6 S2 C114 C115 -69.9(9) . . . . ?
O8 S2 C114 C115 172.0(8) . . . . ?
O7 S2 C114 C115 49.6(9) . . . . ?
O6 S2 C114 C113 112.0(8) . . . . ?
O8 S2 C114 C113 -6.1(9) . . . . ?
O7 S2 C114 C113 -128.5(8) . . . . ?
C111 C110 C115 C114 3.7(13) . . . . ?
C109 C110 C115 C114 -177.2(9) . . . . ?
C113 C114 C115 C110 -3.9(14) . . . . ?
S2 C114 C115 C110 178.0(7) . . . . ?
O202 S3 C200 C201 135.9(8) . . . . ?
O200 S3 C200 C201 -103.8(9) . . . . ?
O201 S3 C200 C201 16.5(10) . . . . ?
O202 S3 C200 C205 -42.1(9) . . . . ?
O200 S3 C200 C205 78.1(8) . . . . ?
O201 S3 C200 C205 -161.6(7) . . . . ?
C205 C200 C201 C202 -2.0(15) . . . . ?
S3 C200 C201 C202 180.0(8) . . . . ?
C200 C201 C202 C203 3.0(14) . . . . ?
C207 N200 C203 C202 -179.9(9) . . . . ?
C207 N200 C203 C204 -2.0(10) . . . . ?
C201 C202 C203 N200 176.4(9) . . . . ?
C201 C202 C203 C204 -1.3(14) . . . . ?
N200 C203 C204 C205 -179.6(8) . . . . ?
C202 C203 C204 C205 -1.5(14) . . . . ?
N200 C203 C204 C206 2.1(10) . . . . ?
C202 C203 C204 C206 -179.9(8) . . . . ?
C203 C204 C205 C200 2.6(13) . . . . ?
C206 C204 C205 C200 -179.6(9) . . . . ?
C201 C200 C205 C204 -0.9(14) . . . . ?
S3 C200 C205 C204 177.2(7) . . . . ?
C205 C204 C206 O203 1.4(17) . . . . ?
C203 C204 C206 O203 179.4(9) . . . . ?
C205 C204 C206 C207 -179.4(9) . . . . ?
C203 C204 C206 C207 -1.3(9) . . . . ?
C203 N200 C207 C208 177.1(9) . . . . ?
C203 N200 C207 C206 1.1(10) . . . . ?
O203 C206 C207 N200 179.5(8) . . . . ?
C204 C206 C207 N200 0.2(9) . . . . ?
O203 C206 C207 C208 3.4(14) . . . . ?
C204 C206 C207 C208 -175.9(8) . . . . ?
N200 C207 C208 N210 -178.3(8) . . . . ?
C206 C207 C208 N210 -2.9(14) . . . . ?
N200 C207 C208 C209 -3.5(15) . . . . ?
C206 C207 C208 C209 172.0(8) . . . . ?
C216 N210 C208 C207 175.4(9) . . . . ?
C216 N210 C208 C209 -0.3(10) . . . . ?
C207 C208 C209 O204 4.6(15) . . . . ?
N210 C208 C209 O204 -179.7(8) . . . . ?
C207 C208 C209 C217 -176.9(9) . . . . ?
N210 C208 C209 C217 -1.2(10) . . . . ?
C217 C213 C214 C215 -1.1(15) . . . . ?
C217 C213 C214 S4 176.2(7) . . . . ?
O205 S4 C214 C213 134.1(10) . . . . ?
O207 S4 C214 C213 -106.1(9) . . . . ?
O206 S4 C214 C213 10.3(10) . . . . ?
O205 S4 C214 C215 -48.5(10) . . . . ?
O207 S4 C214 C215 71.2(10) . . . . ?
O206 S4 C214 C215 -172.4(9) . . . . ?
C213 C214 C215 C218 1.9(15) . . . . ?
S4 C214 C215 C218 -175.4(8) . . . . ?
C208 N210 C216 C218 179.0(10) . . . . ?
C208 N210 C216 C217 1.7(10) . . . . ?
C214 C213 C217 C209 -174.4(10) . . . . ?
C214 C213 C217 C216 -3.0(14) . . . . ?
O204 C209 C217 C213 -7.4(18) . . . . ?
C208 C209 C217 C213 174.2(10) . . . . ?
O204 C209 C217 C216 -179.3(9) . . . . ?
C208 C209 C217 C216 2.3(10) . . . . ?
C218 C216 C217 C213 6.6(14) . . . . ?
N210 C216 C217 C213 -175.9(8) . . . . ?
C218 C216 C217 C209 179.9(9) . . . . ?
N210 C216 C217 C209 -2.6(10) . . . . ?
N210 C216 C218 C215 177.2(9) . . . . ?
C217 C216 C218 C215 -5.8(14) . . . . ?
C214 C215 C218 C216 1.6(15) . . . . ?
NA1 O301 N300 O303 -106(5) . . . . ?
NA1 O301 N300 O302 77(5) . . . . ?
O321 N306 O319 NA1 179.7(5) . . . 1_565 ?
O320 N306 O319 NA1 1.1(7) . . . 1_565 ?
O319 N306 O320 NA1 -1.1(7) . . . 1_565 ?
O321 N306 O320 NA1 -179.8(5) . . . 1_565 ?

_refine_diff_density_max         1.928
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.180

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.011 0.195 0.064 33 2 ' '
2 -0.000 0.000 0.500 931 32 ' '
3 0.010 0.805 0.936 34 2 ' '
4 0.215 0.273 0.824 113 5 ' '
5 0.076 0.299 -0.022 15 0 ' '
6 0.433 0.172 0.070 34 0 ' '
7 0.567 0.828 0.930 34 0 ' '
8 0.488 0.422 0.377 11 0 ' '
9 0.512 0.578 0.623 11 0 ' '
10 0.785 0.727 0.176 113 5 ' '
11 0.923 0.701 0.022 15 0 ' '
_platon_squeeze_details          
;
;
# start Validation Reply Form
_vrf_PLAT234_22c1                
;
PROBLEM: Large Hirshfeld Difference O303     --N300     .       0.26 Ang.
RESPONSE: inspected
;
_vrf_PLAT306_22c1                
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O500 Check
RESPONSE: Solvent waters, only oxygen atoms placed, hydrogens not seen
;
_vrf_PLAT430_22c1                
;
PROBLEM: Short Inter D...A Contact  O1       ..O508     .       2.75 Ang.
RESPONSE: hydrogen bonded distance between water oxygens
;
_vrf_PLAT780_22c1                
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: checked
;
_vrf_PLAT973_22c1                
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd4       1.64 eA-3
RESPONSE: checked, cannot be modeled
;
_vrf_PLAT990_22c1                
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: Shelxl 2016/4 was used
;
# end Validation Reply Form
