####################################################################### 
# 
# 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_molec3
_audit_block_doi                 10.5517/ccdc.csd.cc207k0v
_database_code_depnum_ccdc_archive 'CCDC 1854296'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201808370 2018
_audit_update_record             
;
2018-07-06 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C278 H310 Cl12 N50 O59'
_chemical_formula_weight         5721.14

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.801(4)
_cell_length_b                   33.767(5)
_cell_length_c                   34.398(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.770(3)
_cell_angle_gamma                90
_cell_volume                     30844(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6477
_cell_measurement_theta_min      13.4
_cell_measurement_theta_max      55.2

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             12016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.643
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_detector                 PILT
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            64126
_diffrn_reflns_av_unetI/netI     0.1071
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.117
_diffrn_reflns_theta_max         51.138
_diffrn_reflns_theta_full        51.138
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             16234
_reflns_number_gt                8696
_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       
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000011(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16234
_refine_ls_number_parameters     1811
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.1058
_refine_ls_wR_factor_ref         0.3471
_refine_ls_wR_factor_gt          0.2834
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          5.979
_refine_ls_shift/su_mean         0.131

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
Cl01 Cl 0.62858(11) 0.59320(9) 0.44287(8) 0.0967(9) Uani 1 1 d . . . . .
O1 O 0.6090(14) 0.4522(9) 0.3041(8) 0.343(11) Uiso 1 1 d G . . . .
H1A H 0.611043 0.439973 0.325797 0.515 Uiso 1 1 d G U . . .
H1B H 0.591557 0.438719 0.286330 0.515 Uiso 1 1 d G U . . .
N1 N 0.6665(3) 0.3844(2) 0.5333(3) 0.066(2) Uani 1 1 d . . . . .
Cl02 Cl 0.34184(12) 0.19888(9) 0.42819(9) 0.1081(10) Uani 1 1 d . . . . .
O2 O 0.5735(11) 0.3909(7) 0.3486(7) 0.306(9) Uiso 1 1 d G . . . .
H2A H 0.579526 0.408220 0.331934 0.460 Uiso 1 1 d G U . . .
H2B H 0.600550 0.385212 0.363378 0.460 Uiso 1 1 d G U . . .
Cl03 Cl 0.24234(12) 0.23408(10) 0.40805(10) 0.1193(11) Uani 1 1 d . . . . .
O3 O 0.500000 0.437(2) 0.250000 0.44(2) Uiso 1 2 d GS . P . .
H3A H 0.515656 0.447126 0.270707 0.655 Uiso 0.5 1 d G U P . .
H3B H 0.523096 0.428928 0.237207 0.655 Uiso 0.5 1 d G U P . .
Cl04 Cl 0.31144(13) 0.27004(11) 0.46744(9) 0.1176(11) Uani 1 1 d . . . . .
Cl05 Cl 0.63200(12) 0.67797(11) 0.42459(10) 0.1182(11) Uani 1 1 d . . . . .
Cl06 Cl 0.71154(12) 0.64095(13) 0.47808(10) 0.1343(13) Uani 1 1 d . . . . .
O009 O 0.3221(2) 0.47087(16) 0.47260(16) 0.0648(16) Uani 1 1 d . . . . .
O00A O 0.5827(2) 0.25284(19) 0.41860(17) 0.0693(17) Uani 1 1 d . . . . .
O00B O 0.7804(2) 0.38237(18) 0.09887(17) 0.0729(17) Uani 1 1 d . . . . .
O00C O 0.4013(3) 0.28763(18) 0.4159(2) 0.0760(18) Uani 1 1 d . . . . .
O00D O 0.5943(2) 0.21276(16) 0.24836(17) 0.0712(17) Uani 1 1 d . . . . .
O00E O 0.8359(2) 0.43957(18) 0.20617(18) 0.0721(17) Uani 1 1 d . . . . .
O00F O 0.6998(3) 0.60333(18) 0.25862(17) 0.0737(17) Uani 1 1 d . . . . .
O00G O 0.5939(2) 0.69489(17) 0.33372(17) 0.0738(18) Uani 1 1 d . . . . .
O00H O 0.5815(2) 0.33400(19) 0.24419(17) 0.0724(17) Uani 1 1 d . . . . .
O00I O 0.5664(3) 0.74330(17) 0.20980(17) 0.0768(18) Uani 1 1 d . . . . .
O00J O 0.4190(2) 0.5792(2) 0.41353(18) 0.0715(17) Uani 1 1 d . . . . .
O00K O 0.4681(2) 0.40916(17) 0.37498(19) 0.0764(18) Uani 1 1 d . . . . .
O00L O 0.6729(3) 0.21084(18) 0.49407(17) 0.0779(18) Uani 1 1 d . . . . .
O00M O 0.7704(2) 0.52670(17) 0.11256(17) 0.0722(17) Uani 1 1 d . . . . .
O00N O 0.5870(2) 0.4996(2) 0.43941(19) 0.0789(18) Uani 1 1 d . . . . .
N00P N 0.6679(3) 0.3729(2) 0.17003(18) 0.0558(18) Uani 1 1 d . . . . .
O00R O 0.6896(3) 0.2698(2) 0.16677(18) 0.0801(19) Uani 1 1 d . . . . .
N00S N 0.6076(3) 0.3089(2) 0.38831(19) 0.0597(19) Uani 1 1 d . . . . .
H00S H 0.604603 0.334224 0.388216 0.072 Uiso 1 1 calc R U . . .
O00T O 0.6709(3) 0.63378(18) 0.15940(19) 0.085(2) Uani 1 1 d . . . . .
N00W N 0.5649(3) 0.3548(2) 0.4377(2) 0.0605(19) Uani 1 1 d . . . . .
N00X N 0.6542(3) 0.3210(2) 0.3392(2) 0.063(2) Uani 1 1 d . . . . .
O00Y O 0.6434(3) 0.4021(2) 0.5066(2) 0.089(2) Uani 1 1 d . . . . .
N00Z N 0.6710(3) 0.4301(2) 0.40831(19) 0.0576(18) Uani 1 1 d . . . . .
N010 N 0.4366(3) 0.4762(2) 0.4033(2) 0.0593(18) Uani 1 1 d . . . . .
N011 N 0.6469(3) 0.5119(2) 0.17186(18) 0.0605(19) Uani 1 1 d . . . . .
N012 N 0.4384(3) 0.3409(2) 0.39068(19) 0.0597(19) Uani 1 1 d . . . . .
H012 H 0.459865 0.347150 0.375273 0.072 Uiso 1 1 calc R U . . .
O014 O 0.7612(3) 0.3043(2) 0.40371(19) 0.0833(19) Uani 1 1 d . . . . .
N015 N 0.4847(3) 0.2954(2) 0.3464(2) 0.0598(19) Uani 1 1 d . . . . .
N016 N 0.6998(3) 0.3419(2) 0.2920(2) 0.070(2) Uani 1 1 d . . . . .
H016 H 0.685087 0.364111 0.295195 0.084 Uiso 1 1 calc R U . . .
N017 N 0.7169(3) 0.4128(2) 0.26692(18) 0.0596(19) Uani 1 1 d . . . . .
N018 N 0.6330(3) 0.5769(2) 0.17735(19) 0.0621(19) Uani 1 1 d . . . . .
H018 H 0.607937 0.569004 0.188513 0.075 Uiso 1 1 calc R U . . .
N019 N 0.5841(3) 0.4315(2) 0.4355(2) 0.066(2) Uani 1 1 d . . . . .
H019 H 0.596008 0.412270 0.423182 0.079 Uiso 1 1 calc R U . . .
N01A N 0.6167(3) 0.2823(2) 0.2195(2) 0.0610(19) Uani 1 1 d . . . . .
H01A H 0.621357 0.257200 0.217588 0.073 Uiso 1 1 calc R U . . .
N01B N 0.6964(3) 0.4786(2) 0.26906(19) 0.0633(19) Uani 1 1 d . . . . .
N01C N 0.6384(3) 0.3094(2) 0.1970(2) 0.065(2) Uani 1 1 d . . . . .
H01C H 0.628069 0.333497 0.197792 0.078 Uiso 1 1 calc R U . . .
N01D N 0.7185(3) 0.3615(2) 0.4147(2) 0.0625(19) Uani 1 1 d . . . . .
H01D H 0.694248 0.369464 0.426687 0.075 Uiso 1 1 calc R U . . .
N01E N 0.6929(3) 0.3313(2) 0.4791(2) 0.0612(19) Uani 1 1 d . . . . .
N01F N 0.6021(3) 0.5741(2) 0.3121(2) 0.067(2) Uani 1 1 d . . . . .
N01G N 0.5686(3) 0.6195(2) 0.2122(2) 0.0619(19) Uani 1 1 d . . . . .
O1G O 0.5003(11) 0.4684(6) 0.3344(8) 0.296(8) Uiso 1 1 d G . . . .
H1GA H 0.523360 0.451270 0.333461 0.444 Uiso 1 1 d G U . . .
H1GB H 0.511487 0.487239 0.349446 0.444 Uiso 1 1 d G U . . .
N01H N 0.6722(3) 0.5424(2) 0.27489(19) 0.065(2) Uani 1 1 d . . . . .
H01H H 0.648043 0.531372 0.284981 0.078 Uiso 1 1 calc R U . . .
O01I O 0.7582(3) 0.3148(2) 0.2578(2) 0.103(3) Uani 1 1 d . . . . .
N01J N 0.5392(3) 0.5624(2) 0.3491(2) 0.067(2) Uani 1 1 d . . . . .
N01K N 0.4781(3) 0.5450(2) 0.3851(2) 0.071(2) Uani 1 1 d . . . . .
H01K H 0.487062 0.521236 0.380137 0.085 Uiso 1 1 calc R U . . .
O1K O 0.5429(13) 0.5013(9) 0.2899(8) 0.342(11) Uiso 1 1 d G . . . .
H1KA H 0.516307 0.502379 0.273278 0.513 Uiso 1 1 d G U . . .
H1KB H 0.564247 0.486206 0.281149 0.513 Uiso 1 1 d G U . . .
O1L O 0.6953(3) 0.4005(2) 0.5582(2) 0.105(2) Uani 1 1 d . . . . .
C1L C 0.5236(7) 0.1011(7) 0.3828(6) 0.215(10) Uani 1 1 d . . . . .
H1LA H 0.535301 0.115364 0.361662 0.322 Uiso 1 1 calc R U . . .
H1LB H 0.527162 0.073140 0.378681 0.322 Uiso 1 1 calc R U . . .
H1LC H 0.543142 0.108531 0.407158 0.322 Uiso 1 1 calc R U . . .
O1M O 0.4867(3) 0.1721(2) 0.3530(3) 0.129(3) Uani 1 1 d . . . . .
C01N C 0.6907(3) 0.3416(3) 0.1588(2) 0.058(2) Uani 1 1 d . . . . .
C01O C 0.6726(3) 0.4799(3) 0.1595(2) 0.052(2) Uani 1 1 d . . . . .
C01P C 0.7144(3) 0.4842(2) 0.1389(2) 0.055(2) Uani 1 1 d . . . . .
C01Q C 0.6723(3) 0.3164(3) 0.5097(2) 0.057(2) Uani 1 1 d . . . . .
N1Q N 0.4344(3) 0.4076(2) 0.3986(2) 0.0569(18) Uani 1 1 d . . . . .
C01R C 0.6583(3) 0.4422(3) 0.1697(2) 0.055(2) Uani 1 1 d . . . . .
H01R H 0.631721 0.439071 0.184251 0.066 Uiso 1 1 calc R U . . .
C01S C 0.6370(3) 0.2931(3) 0.3613(2) 0.060(2) Uani 1 1 d . . . . .
C01T C 0.5831(3) 0.2891(3) 0.4148(2) 0.057(2) Uani 1 1 d . . . . .
C01U C 0.3799(3) 0.3694(3) 0.4326(2) 0.058(2) Uani 1 1 d . . . . .
H01U H 0.369489 0.344523 0.439894 0.069 Uiso 1 1 calc R U . . .
O1U O 0.4668(2) 0.3096(2) 0.51049(17) 0.0795(19) Uani 1 1 d . . . . .
C01V C 0.7235(3) 0.4129(3) 0.1354(2) 0.057(2) Uani 1 1 d . . . . .
O1V O 0.7356(2) 0.5271(2) 0.36170(18) 0.0823(19) Uani 1 1 d . . . . .
C01W C 0.4166(3) 0.3723(3) 0.4078(2) 0.055(2) Uani 1 1 d . . . . .
C01X C 0.4166(3) 0.4424(3) 0.4136(2) 0.057(2) Uani 1 1 d . . . . .
C01Y C 0.500000 0.6207(4) 0.250000 0.060(3) Uani 1 2 d S T P . .
H01Y H 0.500000 0.593176 0.250000 0.071 Uiso 1 2 calc R U P . .
C01Z C 0.5345(4) 0.6410(2) 0.2306(2) 0.057(2) Uani 1 1 d . . . . .
C020 C 0.5629(3) 0.2725(2) 0.2712(3) 0.060(2) Uani 1 1 d . . . . .
C021 C 0.5393(3) 0.3786(3) 0.4608(2) 0.058(2) Uani 1 1 d . . . . .
C022 C 0.5362(3) 0.2923(3) 0.2961(2) 0.057(2) Uani 1 1 d . . . . .
H022 H 0.534966 0.319840 0.295041 0.068 Uiso 1 1 calc R U . . .
C023 C 0.5109(3) 0.2726(3) 0.3230(3) 0.056(2) Uani 1 1 d . . . . .
C024 C 0.6837(3) 0.4092(3) 0.1582(2) 0.055(2) Uani 1 1 d . . . . .
C025 C 0.5876(4) 0.2978(3) 0.2445(3) 0.062(2) Uani 1 1 d . . . . .
C026 C 0.4174(3) 0.5087(3) 0.4177(3) 0.060(2) Uani 1 1 d . . . . .
C027 C 0.5344(4) 0.6832(3) 0.2305(2) 0.061(2) Uani 1 1 d . . . . .
C028 C 0.6474(4) 0.2528(3) 0.3577(3) 0.068(3) Uani 1 1 d . . . . .
H028 H 0.634663 0.233692 0.373182 0.082 Uiso 1 1 calc R U . . .
C029 C 0.3780(3) 0.4389(3) 0.4377(2) 0.056(2) Uani 1 1 d . . . . .
C02A C 0.4589(3) 0.2762(3) 0.3702(3) 0.062(2) Uani 1 1 d . . . . .
C02B C 0.3594(3) 0.4755(3) 0.4510(2) 0.057(2) Uani 1 1 d . . . . .
C02C C 0.6004(4) 0.6397(3) 0.1948(2) 0.062(2) Uani 1 1 d . . . . .
C02D C 0.6578(4) 0.3422(3) 0.5383(3) 0.065(2) Uani 1 1 d . . . . .
C02E C 0.7445(3) 0.3770(3) 0.1222(2) 0.059(2) Uani 1 1 d . . . . .
C02F C 0.5572(3) 0.3161(3) 0.4399(3) 0.061(2) Uani 1 1 d . . . . .
C02G C 0.5649(4) 0.2301(3) 0.2732(3) 0.066(2) Uani 1 1 d . . . . .
C02H C 0.7061(4) 0.5163(3) 0.2619(2) 0.061(2) Uani 1 1 d . . . . .
C02I C 0.5258(3) 0.2987(3) 0.4649(2) 0.060(2) Uani 1 1 d . . . . .
H02I H 0.522689 0.271354 0.466199 0.073 Uiso 1 1 calc R U . . .
C02J C 0.7046(4) 0.2642(3) 0.4579(3) 0.067(3) Uani 1 1 d . . . . .
H02J H 0.717111 0.247460 0.440092 0.081 Uiso 1 1 calc R U . . .
C02K C 0.5657(4) 0.6300(3) 0.3423(3) 0.067(3) Uani 1 1 d . . . . .
C02L C 0.7391(3) 0.4516(3) 0.1262(2) 0.060(2) Uani 1 1 d . . . . .
H02L H 0.765615 0.455018 0.111660 0.072 Uiso 1 1 calc R U . . .
C02M C 0.7288(3) 0.3415(3) 0.1347(2) 0.064(2) Uani 1 1 d . . . . .
H02M H 0.742970 0.317956 0.127509 0.077 Uiso 1 1 calc R U . . .
O2M O 0.5643(10) 0.5107(6) 0.2179(6) 0.277(8) Uiso 1 1 d G . . . .
H2MA H 0.591947 0.498867 0.216294 0.415 Uiso 1 1 d G U . . .
H2MB H 0.540886 0.499851 0.202286 0.415 Uiso 1 1 d G U . . .
C02N C 0.6730(4) 0.3024(3) 0.1747(3) 0.061(2) Uani 1 1 d . . . . .
C02O C 0.3595(3) 0.4018(3) 0.4461(2) 0.057(2) Uani 1 1 d . . . . .
H02O H 0.333085 0.399615 0.461014 0.069 Uiso 1 1 calc R U . . .
C02P C 0.5112(4) 0.2307(3) 0.3237(3) 0.065(3) Uani 1 1 d . . . . .
C02Q C 0.7278(4) 0.4504(3) 0.2582(2) 0.063(2) Uani 1 1 d . . . . .
C02R C 0.7132(3) 0.4269(3) 0.3902(2) 0.060(2) Uani 1 1 d . . . . .
C02S C 0.6314(4) 0.5997(3) 0.2969(3) 0.062(2) Uani 1 1 d . . . . .
C02T C 0.7300(4) 0.5242(3) 0.1313(2) 0.058(2) Uani 1 1 d . . . . .
C02U C 0.7691(4) 0.4604(3) 0.2374(2) 0.061(2) Uani 1 1 d . . . . .
C02V C 0.6499(3) 0.4646(3) 0.4092(2) 0.060(2) Uani 1 1 d . . . . .
C02W C 0.6312(4) 0.6409(3) 0.3020(3) 0.070(3) Uani 1 1 d . . . . .
H02W H 0.652494 0.657317 0.290070 0.084 Uiso 1 1 calc R U . . .
C02X C 0.6708(4) 0.5824(3) 0.2743(3) 0.063(2) Uani 1 1 d . . . . .
C02Y C 0.7456(4) 0.3849(3) 0.2555(2) 0.067(3) Uani 1 1 d . . . . .
C02Z C 0.500000 0.7036(4) 0.250000 0.063(3) Uani 1 2 d S T P . .
H02Z H 0.500001 0.731157 0.250003 0.076 Uiso 1 2 calc R U P . .
C030 C 0.7343(3) 0.4586(3) 0.3724(2) 0.066(3) Uani 1 1 d . . . . .
C031 C 0.7088(3) 0.3050(3) 0.4546(3) 0.063(2) Uani 1 1 d . . . . .
C032 C 0.5694(4) 0.5894(3) 0.3342(3) 0.062(2) Uani 1 1 d . . . . .
C033 C 0.4304(4) 0.3013(3) 0.3948(3) 0.062(2) Uani 1 1 d . . . . .
C034 C 0.5692(4) 0.7032(3) 0.2095(3) 0.065(2) Uani 1 1 d . . . . .
C035 C 0.6660(3) 0.2757(3) 0.5160(3) 0.065(2) Uani 1 1 d . . . . .
C036 C 0.6021(4) 0.6816(3) 0.1924(2) 0.071(3) Uani 1 1 d . . . . .
H036 H 0.625762 0.693989 0.179060 0.086 Uiso 1 1 calc R U . . .
C037 C 0.5482(3) 0.4207(3) 0.4590(3) 0.064(2) Uani 1 1 d . . . . .
C038 C 0.7974(4) 0.4290(3) 0.2254(2) 0.062(2) Uani 1 1 d . . . . .
C039 C 0.5988(4) 0.6557(3) 0.3251(3) 0.066(3) Uani 1 1 d . . . . .
C03A C 0.6617(4) 0.5476(3) 0.1640(2) 0.060(2) Uani 1 1 d . . . . .
C03B C 0.6032(4) 0.4673(3) 0.4289(3) 0.067(3) Uani 1 1 d . . . . .
C03C C 0.6821(4) 0.2494(3) 0.4875(3) 0.067(3) Uani 1 1 d . . . . .
C03D C 0.3794(4) 0.5103(3) 0.4409(3) 0.064(2) Uani 1 1 d . . . . .
H03D H 0.367815 0.534359 0.449297 0.077 Uiso 1 1 calc R U . . .
C03E C 0.7354(4) 0.3432(3) 0.2680(3) 0.068(3) Uani 1 1 d . . . . .
C03F C 0.5064(3) 0.3642(3) 0.4855(3) 0.060(2) Uani 1 1 d . . . . .
C03G C 0.5060(4) 0.5746(3) 0.3715(3) 0.064(2) Uani 1 1 d . . . . .
C03H C 0.5390(4) 0.2098(3) 0.2987(3) 0.075(3) Uani 1 1 d . . . . .
H03H H 0.539799 0.182293 0.299326 0.090 Uiso 1 1 calc R U . . .
C03I C 0.7471(4) 0.5282(3) 0.2426(3) 0.073(3) Uani 1 1 d . . . . .
H03I H 0.752877 0.554836 0.238058 0.088 Uiso 1 1 calc R U . . .
C03J C 0.5002(4) 0.3224(3) 0.4869(3) 0.067(3) Uani 1 1 d . . . . .
C03K C 0.6688(4) 0.5000(3) 0.3941(2) 0.066(3) Uani 1 1 d . . . . .
H03K H 0.652778 0.524149 0.396301 0.080 Uiso 1 1 calc R U . . .
C03L C 0.2977(3) 0.5055(3) 0.4845(3) 0.064(2) Uani 1 1 d . . . . .
H03A H 0.286120 0.521726 0.461791 0.077 Uiso 1 1 calc R U . . .
H03B H 0.321101 0.521003 0.502354 0.077 Uiso 1 1 calc R U . . .
C03M C 0.7774(4) 0.5003(3) 0.2309(3) 0.068(3) Uani 1 1 d . . . . .
H03M H 0.804525 0.507746 0.218279 0.082 Uiso 1 1 calc R U . . .
C03N C 0.5229(3) 0.4460(3) 0.4797(3) 0.065(2) Uani 1 1 d . . . . .
H03N H 0.527136 0.473202 0.477650 0.077 Uiso 1 1 calc R U . . .
C03O C 0.7324(4) 0.3227(3) 0.4210(3) 0.071(3) Uani 1 1 d . . . . .
C03P C 0.4574(4) 0.2351(3) 0.3738(3) 0.083(3) Uani 1 1 d . . . . .
H03P H 0.438395 0.223377 0.391386 0.100 Uiso 1 1 calc R U . . .
C03Q C 0.6504(5) 0.1621(3) 0.2323(3) 0.094(4) Uani 1 1 d . . . . .
H03Q H 0.679745 0.178170 0.242406 0.113 Uiso 1 1 calc R U . . .
C03R C 0.6774(4) 0.2431(3) 0.3300(3) 0.076(3) Uani 1 1 d . . . . .
H03R H 0.684989 0.216562 0.326727 0.091 Uiso 1 1 calc R U . . .
C03S C 0.7114(4) 0.4972(3) 0.3763(3) 0.073(3) Uani 1 1 d . . . . .
C03T C 0.7871(4) 0.3909(3) 0.2348(2) 0.068(3) Uani 1 1 d . . . . .
H03T H 0.806440 0.369825 0.227886 0.082 Uiso 1 1 calc R U . . .
C03U C 0.4388(4) 0.5480(3) 0.4051(3) 0.071(3) Uani 1 1 d . . . . .
C03V C 0.7034(4) 0.5557(3) 0.1437(2) 0.064(2) Uani 1 1 d . . . . .
H03V H 0.712562 0.581575 0.138880 0.077 Uiso 1 1 calc R U . . .
C03W C 0.5292(4) 0.6425(3) 0.3658(3) 0.073(3) Uani 1 1 d . . . . .
H03W H 0.525402 0.669263 0.371079 0.087 Uiso 1 1 calc R U . . .
C03X C 0.5000(4) 0.6153(3) 0.3804(3) 0.068(3) Uani 1 1 d . . . . .
H03X H 0.476137 0.623020 0.396198 0.082 Uiso 1 1 calc R U . . .
C03Y C 0.6830(4) 0.3095(3) 0.3128(3) 0.068(3) Uani 1 1 d . . . . .
C03Z C 0.7382(4) 0.3901(3) 0.3915(3) 0.070(3) Uani 1 1 d . . . . .
C040 C 0.4818(3) 0.3908(3) 0.5080(3) 0.070(3) Uani 1 1 d . . . . .
H040 H 0.460289 0.381396 0.525055 0.084 Uiso 1 1 calc R U . . .
C041 C 0.6970(4) 0.2704(3) 0.3068(3) 0.072(3) Uani 1 1 d . . . . .
H041 H 0.717992 0.263426 0.288539 0.086 Uiso 1 1 calc R U . . .
C042 C 0.6387(4) 0.6164(3) 0.1754(3) 0.072(3) Uani 1 1 d . . . . .
C044 C 0.7795(4) 0.3849(3) 0.3724(3) 0.072(3) Uani 1 1 d . . . . .
H044 H 0.794777 0.360148 0.372368 0.087 Uiso 1 1 calc R U . . .
C045 C 0.6281(4) 0.7218(3) 0.3181(3) 0.069(3) Uani 1 1 d . . . . .
H04A H 0.621691 0.721871 0.289642 0.082 Uiso 1 1 calc R U . . .
H04B H 0.662650 0.713419 0.325943 0.082 Uiso 1 1 calc R U . . .
C046 C 0.6203(5) 0.7622(3) 0.3335(3) 0.085(3) Uani 1 1 d . . . . .
H046 H 0.629553 0.761497 0.362087 0.101 Uiso 1 1 calc R U . . .
C047 C 0.4897(4) 0.4304(4) 0.5046(3) 0.076(3) Uani 1 1 d . . . . .
H047 H 0.472665 0.447836 0.519149 0.091 Uiso 1 1 calc R U . . .
C048 C 0.7774(4) 0.4538(4) 0.3539(3) 0.077(3) Uani 1 1 d . . . . .
H048 H 0.791687 0.475237 0.342500 0.093 Uiso 1 1 calc R U . . .
C049 C 0.7938(4) 0.5647(3) 0.1098(3) 0.079(3) Uani 1 1 d . . . . .
H04C H 0.767777 0.584532 0.103529 0.095 Uiso 1 1 calc R U . . .
H04D H 0.814011 0.564059 0.088479 0.095 Uiso 1 1 calc R U . . .
C04A C 0.6780(4) 0.1825(3) 0.4635(3) 0.084(3) Uani 1 1 d . . . . .
H04E H 0.713214 0.176583 0.462434 0.101 Uiso 1 1 calc R U . . .
H04F H 0.663181 0.192673 0.438147 0.101 Uiso 1 1 calc R U . . .
C04B C 0.2533(4) 0.4931(3) 0.5047(3) 0.082(3) Uani 1 1 d . . . . .
H04G H 0.266289 0.478418 0.528467 0.098 Uiso 1 1 calc R U . . .
C04C C 0.6500(5) 0.1457(3) 0.4744(3) 0.099(4) Uani 1 1 d . . . . .
H04H H 0.652886 0.125618 0.454213 0.119 Uiso 1 1 calc R U . . .
C04D C 0.4834(4) 0.2126(3) 0.3517(3) 0.089(3) Uani 1 1 d . . . . .
C04E C 0.8697(4) 0.4100(3) 0.1957(3) 0.076(3) Uani 1 1 d . . . . .
H04I H 0.851495 0.391586 0.177302 0.091 Uiso 1 1 calc R U . . .
H04J H 0.883393 0.395285 0.218927 0.091 Uiso 1 1 calc R U . . .
C04F C 0.6052(4) 0.1709(3) 0.2534(3) 0.088(3) Uani 1 1 d . . . . .
H04K H 0.576432 0.155307 0.242261 0.106 Uiso 1 1 calc R U . . .
H04L H 0.612887 0.164572 0.281044 0.106 Uiso 1 1 calc R U . . .
C04G C 0.5987(4) 0.7654(3) 0.1886(3) 0.087(3) Uani 1 1 d . . . . .
H04M H 0.601527 0.752273 0.163882 0.105 Uiso 1 1 calc R U . . .
H04N H 0.632075 0.766773 0.203540 0.105 Uiso 1 1 calc R U . . .
C04H C 0.7983(4) 0.4164(4) 0.3531(3) 0.086(3) Uani 1 1 d . . . . .
H04O H 0.825407 0.412315 0.339289 0.103 Uiso 1 1 calc R U . . .
C04I C 0.4590(5) 0.2671(4) 0.5128(3) 0.097(4) Uani 1 1 d . . . . .
H04P H 0.456228 0.256172 0.486541 0.117 Uiso 1 1 calc R U . . .
H04Q H 0.427082 0.262521 0.522495 0.117 Uiso 1 1 calc R U . . .
C04J C 0.7972(4) 0.3474(3) 0.0811(3) 0.083(3) Uani 1 1 d . . . . .
H04R H 0.768369 0.331840 0.070037 0.099 Uiso 1 1 calc R U . . .
H04S H 0.817166 0.331476 0.100961 0.099 Uiso 1 1 calc R U . . .
C04K C 0.7249(4) 0.5663(3) 0.3746(3) 0.085(3) Uani 1 1 d . . . . .
H04T H 0.726464 0.566758 0.402970 0.102 Uiso 1 1 calc R U . . .
H04U H 0.691366 0.574275 0.363148 0.102 Uiso 1 1 calc R U . . .
C04L C 0.6569(4) 0.7909(3) 0.3166(3) 0.100(4) Uani 1 1 d . . . . .
H04V H 0.690309 0.780001 0.320655 0.151 Uiso 1 1 calc R U . . .
H04W H 0.656753 0.815995 0.329672 0.151 Uiso 1 1 calc R U . . .
H04X H 0.646409 0.794399 0.289036 0.151 Uiso 1 1 calc R U . . .
C04M C 0.6461(5) 0.2634(3) 0.5492(3) 0.100(4) Uani 1 1 d . . . . .
H04Y H 0.642571 0.236465 0.553659 0.120 Uiso 1 1 calc R U . . .
C04N C 0.6391(5) 0.3297(3) 0.5699(3) 0.094(4) Uani 1 1 d . . . . .
H04Z H 0.630922 0.347882 0.588374 0.113 Uiso 1 1 calc R U . . .
C04O C 0.2269(4) 0.5296(3) 0.5169(3) 0.098(4) Uani 1 1 d . . . . .
H04 H 0.251533 0.548485 0.528232 0.147 Uiso 1 1 calc R U . . .
H H 0.205334 0.522547 0.535881 0.147 Uiso 1 1 calc R U . . .
HA H 0.207197 0.541146 0.494345 0.147 Uiso 1 1 calc R U . . .
C04P C 0.9115(5) 0.4284(4) 0.1776(4) 0.111(4) Uani 1 1 d . . . . .
H0AA H 0.897486 0.442804 0.153921 0.134 Uiso 1 1 calc R U . . .
C04Q C 0.5677(5) 0.7763(3) 0.3254(3) 0.107(4) Uani 1 1 d . . . . .
H1AA H 0.557979 0.778087 0.297502 0.161 Uiso 1 1 calc R U . . .
HB H 0.565014 0.801934 0.336967 0.161 Uiso 1 1 calc R U . . .
HC H 0.545915 0.758024 0.336261 0.161 Uiso 1 1 calc R U . . .
C04R C 0.8260(5) 0.5765(4) 0.1461(3) 0.106(4) Uani 1 1 d . . . . .
H2AA H 0.804401 0.577399 0.166892 0.127 Uiso 1 1 calc R U . . .
C04S C 0.8277(5) 0.3577(4) 0.0502(4) 0.110(4) Uani 1 1 d . . . . .
H3AA H 0.807416 0.373435 0.029901 0.132 Uiso 1 1 calc R U . . .
C04T C 0.4985(5) 0.2453(4) 0.5380(4) 0.100(4) Uani 1 1 d . . . . .
H4AA H 0.530450 0.250972 0.528282 0.119 Uiso 1 1 calc R U . . .
C04U C 0.2178(4) 0.4664(3) 0.4791(3) 0.100(4) Uani 1 1 d . . . . .
H5AA H 0.202215 0.480978 0.456715 0.150 Uiso 1 1 calc R U . . .
HD H 0.192285 0.456778 0.493799 0.150 Uiso 1 1 calc R U . . .
HE H 0.236181 0.444445 0.470457 0.150 Uiso 1 1 calc R U . . .
C04V C 0.6318(6) 0.2897(4) 0.5753(3) 0.122(5) Uani 1 1 d . . . . .
H6AA H 0.617145 0.280906 0.596733 0.146 Uiso 1 1 calc R U . . .
C04W C 0.4683(6) 0.1516(4) 0.3873(4) 0.132(5) Uani 1 1 d . . . . .
H7AA H 0.486439 0.161446 0.411729 0.158 Uiso 1 1 calc R U . . .
HF H 0.432710 0.156998 0.387331 0.158 Uiso 1 1 calc R U . . .
C04X C 0.6736(5) 0.1285(3) 0.5137(3) 0.108(4) Uani 1 1 d . . . . .
H8AA H 0.708825 0.123681 0.513040 0.162 Uiso 1 1 calc R U . . .
HG H 0.657239 0.104006 0.518471 0.162 Uiso 1 1 calc R U . . .
HH H 0.669705 0.146900 0.534326 0.162 Uiso 1 1 calc R U . . .
C04Y C 0.3050(4) 0.2434(4) 0.4231(4) 0.103(4) Uani 1 1 d . . . . .
H5BA H 0.317664 0.259951 0.403145 0.124 Uiso 1 1 calc R U . . .
C04Z C 0.6607(7) 0.1179(4) 0.2382(5) 0.163(7) Uani 1 1 d . . . . .
H9AA H 0.673145 0.112890 0.265230 0.245 Uiso 1 1 calc R U . . .
HI H 0.685428 0.109678 0.222059 0.245 Uiso 1 1 calc R U . . .
HJ H 0.630130 0.103335 0.230927 0.245 Uiso 1 1 calc R U . . .
C050 C 0.5777(6) 0.8074(4) 0.1808(5) 0.134(5) Uani 1 1 d . . . . .
H050 H 0.545121 0.806126 0.164005 0.161 Uiso 1 1 calc R U . . .
C051 C 0.5948(5) 0.1554(4) 0.4732(5) 0.144(5) Uani 1 1 d . . . . .
H05A H 0.591161 0.178189 0.489219 0.216 Uiso 1 1 calc R U . . .
H05B H 0.577726 0.133249 0.482977 0.216 Uiso 1 1 calc R U . . .
H05C H 0.580398 0.160817 0.446647 0.216 Uiso 1 1 calc R U . . .
C052 C 0.6429(5) 0.6469(6) 0.4592(3) 0.167(7) Uani 1 1 d . . . . .
H052 H 0.624083 0.653968 0.480696 0.201 Uiso 1 1 calc R U . . .
C053 C 0.7634(5) 0.5939(4) 0.3619(4) 0.119(4) Uani 1 1 d . . . . .
H053 H 0.764171 0.590310 0.333749 0.143 Uiso 1 1 calc R U . . .
C054 C 0.8680(5) 0.5451(5) 0.1587(4) 0.147(6) Uani 1 1 d . . . . .
H05D H 0.852777 0.519975 0.162741 0.221 Uiso 1 1 calc R U . . .
H05E H 0.887797 0.553468 0.182714 0.221 Uiso 1 1 calc R U . . .
H05F H 0.889336 0.542649 0.138573 0.221 Uiso 1 1 calc R U . . .
C055 C 0.8456(6) 0.6188(5) 0.1413(4) 0.158(7) Uani 1 1 d . . . . .
H05G H 0.865336 0.619487 0.120013 0.237 Uiso 1 1 calc R U . . .
H05H H 0.866168 0.626754 0.165109 0.237 Uiso 1 1 calc R U . . .
H05I H 0.817657 0.636664 0.135918 0.237 Uiso 1 1 calc R U . . .
C057 C 0.8149(6) 0.5834(5) 0.3837(5) 0.160(6) Uani 1 1 d . . . . .
H05J H 0.812068 0.578343 0.410786 0.241 Uiso 1 1 calc R U . . .
H05K H 0.837644 0.605133 0.381927 0.241 Uiso 1 1 calc R U . . .
H05L H 0.827570 0.560249 0.372190 0.241 Uiso 1 1 calc R U . . .
C058 C 0.9468(5) 0.3957(4) 0.1664(5) 0.138(5) Uani 1 1 d . . . . .
H05M H 0.963090 0.383169 0.189758 0.208 Uiso 1 1 calc R U . . .
H05N H 0.971718 0.407179 0.152233 0.208 Uiso 1 1 calc R U . . .
H05O H 0.927601 0.376444 0.150203 0.208 Uiso 1 1 calc R U . . .
C059 C 0.5033(6) 0.2608(5) 0.5810(4) 0.150(6) Uani 1 1 d . . . . .
H05P H 0.515545 0.287510 0.582014 0.224 Uiso 1 1 calc R U . . .
H05Q H 0.526427 0.244310 0.597585 0.224 Uiso 1 1 calc R U . . .
H05R H 0.470912 0.260001 0.589985 0.224 Uiso 1 1 calc R U . . .
C05A C 0.5724(7) 0.8264(4) 0.2148(5) 0.148(6) Uani 1 1 d . . . . .
H05S H 0.548660 0.812391 0.228189 0.222 Uiso 1 1 calc R U . . .
H05T H 0.560447 0.852859 0.209031 0.222 Uiso 1 1 calc R U . . .
H05U H 0.604371 0.827460 0.231139 0.222 Uiso 1 1 calc R U . . .
C05B C 0.7493(6) 0.6362(5) 0.3692(4) 0.151(6) Uani 1 1 d . . . . .
H05V H 0.714523 0.640409 0.359035 0.226 Uiso 1 1 calc R U . . .
H05W H 0.769987 0.653701 0.356309 0.226 Uiso 1 1 calc R U . . .
H05X H 0.754289 0.641391 0.396894 0.226 Uiso 1 1 calc R U . . .
C05C C 0.4901(6) 0.2014(5) 0.5345(6) 0.175(7) Uani 1 1 d . . . . .
H05Y H 0.459516 0.194531 0.544526 0.262 Uiso 1 1 calc R U . . .
HK H 0.517892 0.187752 0.549315 0.262 Uiso 1 1 calc R U . . .
HL H 0.487645 0.193704 0.507429 0.262 Uiso 1 1 calc R U . . .
C05D C 0.8442(7) 0.3194(5) 0.0323(5) 0.175(7) Uani 1 1 d . . . . .
H05Z H 0.866283 0.305081 0.051630 0.263 Uiso 1 1 calc R U . . .
HM H 0.861620 0.325537 0.010386 0.263 Uiso 1 1 calc R U . . .
HN H 0.815165 0.303530 0.023498 0.263 Uiso 1 1 calc R U . . .
C05E C 0.6156(8) 0.8290(4) 0.1596(6) 0.207(9) Uani 1 1 d . . . . .
H05 H 0.648001 0.828478 0.175323 0.310 Uiso 1 1 calc R U . . .
HO H 0.605045 0.856027 0.155115 0.310 Uiso 1 1 calc R U . . .
HP H 0.617671 0.816347 0.134887 0.310 Uiso 1 1 calc R U . . .
C05F C 0.4557(7) 0.0943(5) 0.4231(5) 0.186(8) Uani 1 1 d . . . . .
H0BA H 0.440084 0.068811 0.418379 0.279 Uiso 1 1 calc R U . . .
HQ H 0.431400 0.112801 0.430400 0.279 Uiso 1 1 calc R U . . .
HR H 0.483196 0.092136 0.444018 0.279 Uiso 1 1 calc R U . . .
C05H C 0.8728(7) 0.3800(6) 0.0660(5) 0.181(7) Uani 1 1 d . . . . .
H1BA H 0.862946 0.404226 0.077533 0.271 Uiso 1 1 calc R U . . .
HS H 0.892174 0.385985 0.045295 0.271 Uiso 1 1 calc R U . . .
HT H 0.892678 0.364450 0.085721 0.271 Uiso 1 1 calc R U . . .
C05I C 0.4764(7) 0.1094(5) 0.3840(7) 0.188(8) Uani 1 1 d . . . . .
H2BA H 0.455480 0.098885 0.360695 0.226 Uiso 1 1 calc R U . . .
C05J C 0.9410(6) 0.4562(6) 0.2053(7) 0.198(9) Uani 1 1 d . . . . .
H3BA H 0.919546 0.477476 0.211501 0.297 Uiso 1 1 calc R U . . .
HU H 0.968486 0.466811 0.193419 0.297 Uiso 1 1 calc R U . . .
HV H 0.953821 0.442405 0.228953 0.297 Uiso 1 1 calc R U . . .
C05N C 0.6358(7) 0.1680(6) 0.1918(7) 0.196(8) Uani 1 1 d . . . . .
H4BA H 0.610960 0.148635 0.182073 0.293 Uiso 1 1 calc R U . . .
HW H 0.664626 0.165361 0.178183 0.293 Uiso 1 1 calc R U . . .
HX H 0.621804 0.194066 0.187462 0.293 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C052 1.923(18) . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8502 . ?
N1 O00Y 1.196(9) . ?
N1 O1L 1.203(9) . ?
N1 C02D 1.457(12) . ?
Cl02 C04Y 1.792(12) . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8497 . ?
Cl03 C04Y 1.718(12) . ?
O3 H3A 0.8498 . ?
O3 H3B 0.8501 . ?
O3 H3A 0.8(14) 2_655 ?
O3 H3B 0.9(12) 2_655 ?
Cl04 C04Y 1.761(13) . ?
Cl05 C052 1.583(16) . ?
Cl06 C052 1.876(15) . ?
O009 C02B 1.333(10) . ?
O009 C03L 1.428(10) . ?
O00A C01T 1.230(10) . ?
O00B C02E 1.346(10) . ?
O00B C04J 1.430(11) . ?
O00C C033 1.225(10) . ?
O00D C02G 1.368(10) . ?
O00D C04F 1.448(10) . ?
O00E C038 1.347(10) . ?
O00E C04E 1.426(11) . ?
O00F C02X 1.228(10) . ?
O00G C039 1.365(11) . ?
O00G C045 1.445(10) . ?
O00H C025 1.232(10) . ?
O00I C034 1.356(10) . ?
O00I C04G 1.417(11) . ?
O00J C03U 1.230(11) . ?
O00K N1Q 1.297(8) . ?
O00L C03C 1.350(11) . ?
O00L C04A 1.442(11) . ?
O00M C02T 1.335(10) . ?
O00M C049 1.437(11) . ?
O00N C03B 1.244(11) . ?
N00P C01N 1.308(10) . ?
N00P C024 1.374(10) . ?
O00R C02N 1.233(10) . ?
N00S C01T 1.369(10) . ?
N00S C01S 1.403(10) . ?
N00S H00S 0.8600 . ?
O00T C042 1.231(11) . ?
N00W C02F 1.328(11) . ?
N00W C021 1.376(11) . ?
N00X C03Y 1.330(11) . ?
N00X C01S 1.328(10) . ?
N00Z C02V 1.297(11) . ?
N00Z C02R 1.367(11) . ?
N010 C01X 1.332(10) . ?
N010 C026 1.335(10) . ?
N011 C03A 1.309(10) . ?
N011 C01O 1.382(10) . ?
N012 C033 1.365(11) . ?
N012 C01W 1.380(10) . ?
N012 H012 0.8600 . ?
O014 C03O 1.207(10) . ?
N015 C02A 1.311(10) . ?
N015 C023 1.375(10) . ?
N016 C03E 1.343(11) . ?
N016 C03Y 1.415(11) . ?
N016 H016 0.8600 . ?
N017 C02Y 1.310(11) . ?
N017 C02Q 1.345(11) . ?
N018 C042 1.345(11) . ?
N018 C03A 1.372(11) . ?
N018 H018 0.8600 . ?
N019 C03B 1.345(11) . ?
N019 C037 1.386(11) . ?
N019 H019 0.8600 . ?
N01A C025 1.344(10) . ?
N01A N01C 1.378(9) . ?
N01A H01A 0.8600 . ?
N01B C02H 1.331(11) . ?
N01B C02Q 1.356(11) . ?
N01C C02N 1.301(11) . ?
N01C H01C 0.8600 . ?
N01D C03O 1.372(12) . ?
N01D C03Z 1.396(12) . ?
N01D H01D 0.8600 . ?
N01E C031 1.331(10) . ?
N01E C01Q 1.351(10) . ?
N01F C02S 1.321(11) . ?
N01F C032 1.340(11) . ?
N01G C02C 1.297(10) . ?
N01G C01Z 1.383(10) . ?
O1G H1GA 0.8497 . ?
O1G H1GB 0.8496 . ?
N01H C02X 1.351(11) . ?
N01H C02H 1.382(11) . ?
N01H H01H 0.8600 . ?
O01I C03E 1.216(11) . ?
N01J C03G 1.319(11) . ?
N01J C032 1.363(11) . ?
N01K C03U 1.338(12) . ?
N01K C03G 1.369(11) . ?
N01K H01K 0.8600 . ?
O1K H1GA 2.3630 . ?
O1K H1KA 0.8505 . ?
O1K H1KB 0.8504 . ?
C1L C05I 1.30(2) . ?
C1L H1LA 0.9600 . ?
C1L H1LB 0.9600 . ?
C1L H1LC 0.9600 . ?
O1M C04D 1.371(11) . ?
O1M C04W 1.507(13) . ?
C01N C02M 1.400(12) . ?
C01N C02N 1.530(12) . ?
C01O C01R 1.386(11) . ?
C01O C01P 1.409(11) . ?
C01P C02L 1.386(11) . ?
C01P C02T 1.449(11) . ?
C01Q C035 1.405(12) . ?
C01Q C02D 1.408(12) . ?
N1Q C01W 1.336(10) . ?
N1Q C01X 1.393(10) . ?
C01R C024 1.394(11) . ?
C01R H01R 0.9300 . ?
C01S C028 1.399(12) . ?
C01T C02F 1.488(12) . ?
C01U C02O 1.336(11) . ?
C01U C01W 1.389(11) . ?
C01U H01U 0.9300 . ?
O1U C03J 1.358(10) . ?
O1U C04I 1.454(12) . ?
C01V C024 1.410(11) . ?
C01V C02L 1.420(12) . ?
C01V C02E 1.439(12) . ?
O1V C03S 1.336(11) . ?
O1V C04K 1.436(12) . ?
C01X C029 1.415(11) . ?
C01Y C01Z 1.392(10) 2_655 ?
C01Y C01Z 1.392(10) . ?
C01Y H01Y 0.9300 . ?
C01Z C027 1.427(12) . ?
C020 C022 1.363(11) . ?
C020 C02G 1.434(12) . ?
C020 C025 1.475(12) . ?
C021 C03F 1.394(11) . ?
C021 C037 1.445(12) . ?
C022 C023 1.391(11) . ?
C022 H022 0.9300 . ?
C023 C02P 1.415(12) . ?
C026 C03D 1.378(12) . ?
C026 C03U 1.530(13) . ?
C027 C02Z 1.393(10) . ?
C027 C034 1.424(12) . ?
C028 C03R 1.367(12) . ?
C028 H028 0.9300 . ?
C029 C02O 1.394(11) . ?
C029 C02B 1.431(12) . ?
C02A C03P 1.397(12) . ?
C02A C033 1.479(13) . ?
C02B C03D 1.354(12) . ?
C02C C036 1.421(12) . ?
C02C C042 1.519(13) . ?
C02D C04N 1.326(12) . ?
C02E C02M 1.357(12) . ?
C02F C02I 1.410(12) . ?
C02G C03H 1.373(12) . ?
C02H C03I 1.416(12) . ?
C02I C03J 1.349(12) . ?
C02I H02I 0.9300 . ?
C02J C03C 1.347(12) . ?
C02J C031 1.387(12) . ?
C02J H02J 0.9300 . ?
C02K C032 1.407(12) . ?
C02K C03W 1.413(12) . ?
C02K C039 1.426(12) . ?
C02L H02L 0.9300 . ?
C02M H02M 0.9300 . ?
O2M H2MA 0.8504 . ?
O2M H2MB 0.8497 . ?
C02O H02O 0.9300 . ?
C02P C03H 1.401(12) . ?
C02P C04D 1.433(12) . ?
C02Q C02U 1.437(12) . ?
C02R C030 1.390(13) . ?
C02R C03Z 1.411(13) . ?
C02S C02W 1.402(12) . ?
C02S C02X 1.512(13) . ?
C02T C03V 1.378(12) . ?
C02U C03M 1.387(12) . ?
C02U C038 1.398(12) . ?
C02V C03K 1.421(12) . ?
C02V C03B 1.506(13) . ?
C02W C039 1.349(12) . ?
C02W H02W 0.9300 . ?
C02Y C03T 1.412(12) . ?
C02Y C03E 1.507(13) . ?
C02Z H02Z 0.9300 . ?
C030 C048 1.402(13) . ?
C030 C03S 1.455(14) . ?
C031 C03O 1.516(13) . ?
C034 C036 1.340(12) . ?
C035 C04M 1.387(13) . ?
C035 C03C 1.432(12) . ?
C036 H036 0.9300 . ?
C037 C03N 1.353(12) . ?
C038 C03T 1.364(12) . ?
C03A C03V 1.421(12) . ?
C03D H03D 0.9300 . ?
C03F C040 1.407(12) . ?
C03F C03J 1.422(12) . ?
C03G C03X 1.421(13) . ?
C03H H03H 0.9300 . ?
C03I C03M 1.341(12) . ?
C03I H03I 0.9300 . ?
C03K C03S 1.370(12) . ?
C03K H03K 0.9300 . ?
C03L C04B 1.515(12) . ?
C03L H03A 0.9700 . ?
C03L H03B 0.9700 . ?
C03M H03M 0.9300 . ?
C03N C047 1.418(13) . ?
C03N H03N 0.9300 . ?
C03P C04D 1.333(13) . ?
C03P H03P 0.9300 . ?
C03Q C05N 1.41(2) . ?
C03Q C04F 1.523(14) . ?
C03Q C04Z 1.525(15) . ?
C03Q H03Q 0.9800 . ?
C03R C041 1.368(12) . ?
C03R H03R 0.9300 . ?
C03T H03T 0.9300 . ?
C03V H03V 0.9300 . ?
C03W C03X 1.350(12) . ?
C03W H03W 0.9300 . ?
C03X H03X 0.9300 . ?
C03Y C041 1.393(12) . ?
C03Z C044 1.374(12) . ?
C040 C047 1.362(13) . ?
C040 H040 0.9300 . ?
C041 H041 0.9300 . ?
C044 C04H 1.386(14) . ?
C044 H044 0.9300 . ?
C045 C046 1.491(13) . ?
C045 H04A 0.9700 . ?
C045 H04B 0.9700 . ?
C046 C04Q 1.478(15) . ?
C046 C04L 1.547(14) . ?
C046 H046 0.9800 . ?
C047 H047 0.9300 . ?
C048 C04H 1.383(14) . ?
C048 H048 0.9300 . ?
C049 C04R 1.472(14) . ?
C049 H04C 0.9700 . ?
C049 H04D 0.9700 . ?
C04A C04C 1.526(15) . ?
C04A H04E 0.9700 . ?
C04A H04F 0.9700 . ?
C04B C04O 1.508(14) . ?
C04B C04U 1.506(14) . ?
C04B H04G 0.9800 . ?
C04C C051 1.511(17) . ?
C04C C04X 1.529(15) . ?
C04C H04H 0.9800 . ?
C04E C04P 1.490(14) . ?
C04E H04I 0.9700 . ?
C04E H04J 0.9700 . ?
C04F H04K 0.9700 . ?
C04F H04L 0.9700 . ?
C04G C050 1.538(16) . ?
C04G H04M 0.9700 . ?
C04G H04N 0.9700 . ?
C04H H04O 0.9300 . ?
C04I C04T 1.472(15) . ?
C04I H04P 0.9700 . ?
C04I H04Q 0.9700 . ?
C04J C04S 1.469(14) . ?
C04J H04R 0.9700 . ?
C04J H04S 0.9700 . ?
C04K C053 1.499(16) . ?
C04K H04T 0.9700 . ?
C04K H04U 0.9700 . ?
C04L H04V 0.9600 . ?
C04L H04W 0.9600 . ?
C04L H04X 0.9600 . ?
C04M C04V 1.355(14) . ?
C04M H04Y 0.9300 . ?
C04N C04V 1.381(15) . ?
C04N H04Z 0.9300 . ?
C04O H04 0.9600 . ?
C04O H 0.9600 . ?
C04O HA 0.9600 . ?
C04P C05J 1.49(2) . ?
C04P C058 1.534(16) . ?
C04P H0AA 0.9800 . ?
C04Q H1AA 0.9601 . ?
C04Q HB 0.9601 . ?
C04Q HC 0.9601 . ?
C04R C055 1.541(18) . ?
C04R C054 1.565(19) . ?
C04R H2AA 0.9800 . ?
C04S C05H 1.466(19) . ?
C04S C05D 1.523(17) . ?
C04S H3AA 0.9800 . ?
C04T C05C 1.502(18) . ?
C04T C059 1.558(17) . ?
C04T H4AA 0.9800 . ?
C04U H5AA 0.9600 . ?
C04U HD 0.9600 . ?
C04U HE 0.9600 . ?
C04V H6AA 0.9300 . ?
C04W C05I 1.45(2) . ?
C04W H7AA 0.9700 . ?
C04W HF 0.9700 . ?
C04X H8AA 0.9600 . ?
C04X HG 0.9600 . ?
C04X HH 0.9600 . ?
C04Y H5BA 0.9800 . ?
C04Z H9AA 0.9600 . ?
C04Z HI 0.9600 . ?
C04Z HJ 0.9600 . ?
C050 C05A 1.359(16) . ?
C050 C05E 1.516(18) . ?
C050 H050 0.9800 . ?
C051 H05A 0.9600 . ?
C051 H05B 0.9600 . ?
C051 H05C 0.9600 . ?
C052 H052 0.9800 . ?
C053 C05B 1.508(18) . ?
C053 C057 1.521(18) . ?
C053 H053 0.9800 . ?
C054 H05D 0.9601 . ?
C054 H05E 0.9601 . ?
C054 H05F 0.9601 . ?
C055 H05G 0.9603 . ?
C055 H05H 0.9603 . ?
C055 H05I 0.9603 . ?
C057 H05J 0.9600 . ?
C057 H05K 0.9600 . ?
C057 H05L 0.9600 . ?
C058 H05M 0.9601 . ?
C058 H05N 0.9601 . ?
C058 H05O 0.9601 . ?
C059 H05P 0.9600 . ?
C059 H05Q 0.9600 . ?
C059 H05R 0.9600 . ?
C05A H05S 0.9600 . ?
C05A H05T 0.9600 . ?
C05A H05U 0.9600 . ?
C05B H05V 0.9601 . ?
C05B H05W 0.9601 . ?
C05B H05X 0.9601 . ?
C05C H05Y 0.9601 . ?
C05C HK 0.9601 . ?
C05C HL 0.9601 . ?
C05D H05Z 0.9600 . ?
C05D HM 0.9600 . ?
C05D HN 0.9600 . ?
C05E H05 0.9602 . ?
C05E HO 0.9602 . ?
C05E HP 0.9601 . ?
C05F C05I 1.61(2) . ?
C05F H0BA 0.9603 . ?
C05F HQ 0.9603 . ?
C05F HR 0.9603 . ?
C05H H1BA 0.9601 . ?
C05H HS 0.9601 . ?
C05H HT 0.9601 . ?
C05I H2BA 0.9800 . ?
C05J H3BA 0.9603 . ?
C05J HU 0.9603 . ?
C05J HV 0.9603 . ?
C05N H4BA 0.9601 . ?
C05N HW 0.9601 . ?
C05N HX 0.9601 . ?

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
H1A O1 H1B 109.4 . . ?
O00Y N1 O1L 122.4(8) . . ?
O00Y N1 C02D 120.4(8) . . ?
O1L N1 C02D 117.1(9) . . ?
H2A O2 H2B 109.5 . . ?
H3A O3 H3B 104.5 . . ?
H3A O3 H3A 132.0 . 2_655 ?
H3B O3 H3A 90.4 . 2_655 ?
H3A O3 H3B 90.4 . 2_655 ?
H3B O3 H3B 143.1 . 2_655 ?
H3A O3 H3B 104.5 2_655 2_655 ?
C02B O009 C03L 118.1(7) . . ?
C02E O00B C04J 115.8(7) . . ?
C02G O00D C04F 117.8(7) . . ?
C038 O00E C04E 119.5(7) . . ?
C039 O00G C045 116.4(7) . . ?
C034 O00I C04G 118.9(7) . . ?
C03C O00L C04A 118.6(7) . . ?
C02T O00M C049 118.6(7) . . ?
C01N N00P C024 117.3(7) . . ?
C01T N00S C01S 128.3(7) . . ?
C01T N00S H00S 115.8 . . ?
C01S N00S H00S 115.9 . . ?
C02F N00W C021 116.6(7) . . ?
C03Y N00X C01S 117.5(8) . . ?
C02V N00Z C02R 118.0(8) . . ?
C01X N010 C026 114.7(7) . . ?
C03A N011 C01O 118.7(7) . . ?
C033 N012 C01W 128.8(8) . . ?
C033 N012 H012 115.6 . . ?
C01W N012 H012 115.5 . . ?
C02A N015 C023 116.3(7) . . ?
C03E N016 C03Y 129.4(8) . . ?
C03E N016 H016 115.3 . . ?
C03Y N016 H016 115.3 . . ?
C02Y N017 C02Q 117.3(8) . . ?
C042 N018 C03A 128.7(8) . . ?
C042 N018 H018 115.6 . . ?
C03A N018 H018 115.7 . . ?
C03B N019 C037 130.1(8) . . ?
C03B N019 H019 114.8 . . ?
C037 N019 H019 115.0 . . ?
C025 N01A N01C 115.2(7) . . ?
C025 N01A H01A 122.4 . . ?
N01C N01A H01A 122.4 . . ?
C02H N01B C02Q 118.5(8) . . ?
C02N N01C N01A 126.7(7) . . ?
C02N N01C H01C 116.7 . . ?
N01A N01C H01C 116.6 . . ?
C03O N01D C03Z 129.4(8) . . ?
C03O N01D H01D 115.2 . . ?
C03Z N01D H01D 115.4 . . ?
C031 N01E C01Q 116.4(8) . . ?
C02S N01F C032 116.3(8) . . ?
C02C N01G C01Z 116.8(7) . . ?
H1GA O1G H1GB 109.5 . . ?
C02X N01H C02H 130.5(8) . . ?
C02X N01H H01H 114.7 . . ?
C02H N01H H01H 114.7 . . ?
C03G N01J C032 119.4(8) . . ?
C03U N01K C03G 128.6(9) . . ?
C03U N01K H01K 115.7 . . ?
C03G N01K H01K 115.7 . . ?
H1GA O1K H1KA 102.7 . . ?
H1GA O1K H1KB 90.8 . . ?
H1KA O1K H1KB 109.5 . . ?
C05I C1L H1LA 109.6 . . ?
C05I C1L H1LB 109.1 . . ?
H1LA C1L H1LB 109.5 . . ?
C05I C1L H1LC 109.7 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C04D O1M C04W 117.2(8) . . ?
N00P C01N C02M 125.7(8) . . ?
N00P C01N C02N 114.5(8) . . ?
C02M C01N C02N 119.9(9) . . ?
N011 C01O C01R 118.3(7) . . ?
N011 C01O C01P 122.4(8) . . ?
C01R C01O C01P 119.2(8) . . ?
C02L C01P C01O 121.5(8) . . ?
C02L C01P C02T 121.4(8) . . ?
C01O C01P C02T 117.1(8) . . ?
N01E C01Q C035 123.6(8) . . ?
N01E C01Q C02D 119.7(8) . . ?
C035 C01Q C02D 116.6(8) . . ?
O00K N1Q C01W 119.1(7) . . ?
O00K N1Q C01X 119.9(7) . . ?
C01W N1Q C01X 120.9(7) . . ?
C01O C01R C024 120.0(7) . . ?
C01O C01R H01R 120.0 . . ?
C024 C01R H01R 120.0 . . ?
N00X C01S C028 123.4(8) . . ?
N00X C01S N00S 112.2(8) . . ?
C028 C01S N00S 124.4(8) . . ?
O00A C01T N00S 124.5(8) . . ?
O00A C01T C02F 122.5(8) . . ?
N00S C01T C02F 113.0(8) . . ?
C02O C01U C01W 120.9(8) . . ?
C02O C01U H01U 119.5 . . ?
C01W C01U H01U 119.6 . . ?
C03J O1U C04I 117.4(8) . . ?
C024 C01V C02L 118.3(8) . . ?
C024 C01V C02E 117.2(8) . . ?
C02L C01V C02E 124.4(8) . . ?
C03S O1V C04K 116.8(8) . . ?
N1Q C01W N012 113.5(7) . . ?
N1Q C01W C01U 120.8(8) . . ?
N012 C01W C01U 125.7(8) . . ?
N010 C01X N1Q 117.2(8) . . ?
N010 C01X C029 125.4(8) . . ?
N1Q C01X C029 117.4(8) . . ?
C01Z C01Y C01Z 121.2(12) 2_655 . ?
C01Z C01Y H01Y 119.4 2_655 . ?
C01Z C01Y H01Y 119.4 . . ?
N01G C01Z C01Y 119.0(8) . . ?
N01G C01Z C027 121.6(8) . . ?
C01Y C01Z C027 119.3(9) . . ?
C022 C020 C02G 118.7(8) . . ?
C022 C020 C025 115.0(8) . . ?
C02G C020 C025 126.3(9) . . ?
N00W C021 C03F 123.8(8) . . ?
N00W C021 C037 116.9(8) . . ?
C03F C021 C037 119.4(8) . . ?
C020 C022 C023 121.8(8) . . ?
C020 C022 H022 119.1 . . ?
C023 C022 H022 119.1 . . ?
N015 C023 C022 117.1(8) . . ?
N015 C023 C02P 123.6(8) . . ?
C022 C023 C02P 119.2(8) . . ?
N00P C024 C01R 116.5(7) . . ?
N00P C024 C01V 122.1(8) . . ?
C01R C024 C01V 121.4(8) . . ?
O00H C025 N01A 117.9(8) . . ?
O00H C025 C020 120.8(9) . . ?
N01A C025 C020 121.3(8) . . ?
N010 C026 C03D 126.8(8) . . ?
N010 C026 C03U 115.4(8) . . ?
C03D C026 C03U 117.7(9) . . ?
C02Z C027 C034 122.1(8) . . ?
C02Z C027 C01Z 119.7(9) . . ?
C034 C027 C01Z 118.2(9) . . ?
C03R C028 C01S 115.9(8) . . ?
C03R C028 H028 122.1 . . ?
C01S C028 H028 122.1 . . ?
C02O C029 C01X 120.4(8) . . ?
C02O C029 C02B 124.1(8) . . ?
C01X C029 C02B 115.5(8) . . ?
N015 C02A C03P 124.8(8) . . ?
N015 C02A C033 115.5(8) . . ?
C03P C02A C033 119.7(9) . . ?
O009 C02B C03D 126.7(8) . . ?
O009 C02B C029 113.3(8) . . ?
C03D C02B C029 120.0(8) . . ?
N01G C02C C036 125.4(9) . . ?
N01G C02C C042 117.2(8) . . ?
C036 C02C C042 117.4(9) . . ?
C04N C02D C01Q 123.1(9) . . ?
C04N C02D N1 119.5(8) . . ?
C01Q C02D N1 117.3(8) . . ?
O00B C02E C02M 125.9(8) . . ?
O00B C02E C01V 114.6(8) . . ?
C02M C02E C01V 119.5(8) . . ?
N00W C02F C02I 123.6(8) . . ?
N00W C02F C01T 118.8(8) . . ?
C02I C02F C01T 117.6(9) . . ?
O00D C02G C03H 124.7(8) . . ?
O00D C02G C020 114.7(8) . . ?
C03H C02G C020 120.6(9) . . ?
N01B C02H N01H 113.4(8) . . ?
N01B C02H C03I 122.8(9) . . ?
N01H C02H C03I 123.9(9) . . ?
C03J C02I C02F 119.1(9) . . ?
C03J C02I H02I 120.5 . . ?
C02F C02I H02I 120.3 . . ?
C03C C02J C031 118.7(9) . . ?
C03C C02J H02J 120.7 . . ?
C031 C02J H02J 120.6 . . ?
C032 C02K C03W 118.4(8) . . ?
C032 C02K C039 116.6(9) . . ?
C03W C02K C039 125.0(9) . . ?
C01P C02L C01V 119.4(8) . . ?
C01P C02L H02L 120.3 . . ?
C01V C02L H02L 120.3 . . ?
C02E C02M C01N 118.0(8) . . ?
C02E C02M H02M 121.0 . . ?
C01N C02M H02M 121.0 . . ?
H2MA O2M H2MB 109.5 . . ?
O00R C02N N01C 126.8(8) . . ?
O00R C02N C01N 123.7(9) . . ?
N01C C02N C01N 109.5(9) . . ?
C01U C02O C029 119.3(8) . . ?
C01U C02O H02O 120.3 . . ?
C029 C02O H02O 120.4 . . ?
C03H C02P C023 119.7(8) . . ?
C03H C02P C04D 124.6(8) . . ?
C023 C02P C04D 115.7(8) . . ?
N017 C02Q N01B 116.0(8) . . ?
N017 C02Q C02U 122.6(9) . . ?
N01B C02Q C02U 121.3(9) . . ?
N00Z C02R C030 123.5(9) . . ?
N00Z C02R C03Z 118.2(8) . . ?
C030 C02R C03Z 118.2(9) . . ?
N01F C02S C02W 125.9(9) . . ?
N01F C02S C02X 116.3(8) . . ?
C02W C02S C02X 117.6(9) . . ?
O00M C02T C03V 125.9(8) . . ?
O00M C02T C01P 114.8(8) . . ?
C03V C02T C01P 119.3(8) . . ?
C03M C02U C038 125.7(9) . . ?
C03M C02U C02Q 117.4(9) . . ?
C038 C02U C02Q 116.9(9) . . ?
N00Z C02V C03K 124.7(8) . . ?
N00Z C02V C03B 117.1(8) . . ?
C03K C02V C03B 118.2(9) . . ?
C039 C02W C02S 117.1(9) . . ?
C039 C02W H02W 121.5 . . ?
C02S C02W H02W 121.4 . . ?
O00F C02X N01H 124.3(9) . . ?
O00F C02X C02S 122.1(8) . . ?
N01H C02X C02S 113.5(8) . . ?
N017 C02Y C03T 125.5(9) . . ?
N017 C02Y C03E 116.6(8) . . ?
C03T C02Y C03E 117.7(9) . . ?
C027 C02Z C027 120.7(11) . 2_655 ?
C027 C02Z H02Z 119.6 . . ?
C027 C02Z H02Z 119.6 2_655 . ?
C02R C030 C048 121.4(10) . . ?
C02R C030 C03S 116.5(9) . . ?
C048 C030 C03S 122.0(10) . . ?
N01E C031 C02J 125.0(9) . . ?
N01E C031 C03O 114.9(9) . . ?
C02J C031 C03O 120.1(9) . . ?
N01F C032 N01J 115.1(8) . . ?
N01F C032 C02K 123.7(9) . . ?
N01J C032 C02K 121.2(9) . . ?
O00C C033 N012 123.5(9) . . ?
O00C C033 C02A 122.9(8) . . ?
N012 C033 C02A 113.6(9) . . ?
C036 C034 O00I 125.9(9) . . ?
C036 C034 C027 118.7(9) . . ?
O00I C034 C027 115.4(8) . . ?
C04M C035 C01Q 119.1(9) . . ?
C04M C035 C03C 124.2(9) . . ?
C01Q C035 C03C 116.6(9) . . ?
C034 C036 C02C 119.2(9) . . ?
C034 C036 H036 120.4 . . ?
C02C C036 H036 120.4 . . ?
C03N C037 N019 125.4(9) . . ?
C03N C037 C021 120.1(9) . . ?
N019 C037 C021 114.5(8) . . ?
O00E C038 C03T 124.0(9) . . ?
O00E C038 C02U 115.2(8) . . ?
C03T C038 C02U 120.7(9) . . ?
C02W C039 O00G 125.1(8) . . ?
C02W C039 C02K 120.3(9) . . ?
O00G C039 C02K 114.6(9) . . ?
N011 C03A N018 113.3(8) . . ?
N011 C03A C03V 123.9(8) . . ?
N018 C03A C03V 122.8(8) . . ?
O00N C03B N019 125.8(9) . . ?
O00N C03B C02V 121.8(9) . . ?
N019 C03B C02V 112.3(9) . . ?
O00L C03C C02J 126.6(9) . . ?
O00L C03C C035 113.9(9) . . ?
C02J C03C C035 119.5(9) . . ?
C02B C03D C026 117.7(8) . . ?
C02B C03D H03D 121.1 . . ?
C026 C03D H03D 121.2 . . ?
O01I C03E N016 125.4(9) . . ?
O01I C03E C02Y 122.4(9) . . ?
N016 C03E C02Y 112.2(9) . . ?
C021 C03F C040 119.8(9) . . ?
C021 C03F C03J 116.9(9) . . ?
C040 C03F C03J 123.3(9) . . ?
N01J C03G N01K 114.4(8) . . ?
N01J C03G C03X 122.3(8) . . ?
N01K C03G C03X 123.4(9) . . ?
C02G C03H C02P 119.9(8) . . ?
C02G C03H H03H 120.0 . . ?
C02P C03H H03H 120.1 . . ?
C03M C03I C02H 118.8(9) . . ?
C03M C03I H03I 120.6 . . ?
C02H C03I H03I 120.6 . . ?
C02I C03J O1U 124.9(9) . . ?
C02I C03J C03F 119.9(9) . . ?
O1U C03J C03F 115.2(9) . . ?
C03S C03K C02V 117.7(9) . . ?
C03S C03K H03K 121.1 . . ?
C02V C03K H03K 121.2 . . ?
O009 C03L C04B 109.0(7) . . ?
O009 C03L H03A 109.8 . . ?
C04B C03L H03A 109.8 . . ?
O009 C03L H03B 110.0 . . ?
C04B C03L H03B 110.0 . . ?
H03A C03L H03B 108.3 . . ?
C03I C03M C02U 121.1(9) . . ?
C03I C03M H03M 119.4 . . ?
C02U C03M H03M 119.5 . . ?
C037 C03N C047 119.1(9) . . ?
C037 C03N H03N 120.5 . . ?
C047 C03N H03N 120.5 . . ?
O014 C03O N01D 126.3(9) . . ?
O014 C03O C031 122.2(10) . . ?
N01D C03O C031 111.5(9) . . ?
C04D C03P C02A 119.5(9) . . ?
C04D C03P H03P 120.3 . . ?
C02A C03P H03P 120.3 . . ?
C05N C03Q C04F 108.0(12) . . ?
C05N C03Q C04Z 106.9(12) . . ?
C04F C03Q C04Z 105.8(9) . . ?
C05N C03Q H03Q 112.1 . . ?
C04F C03Q H03Q 111.8 . . ?
C04Z C03Q H03Q 111.9 . . ?
C041 C03R C028 123.6(9) . . ?
C041 C03R H03R 118.2 . . ?
C028 C03R H03R 118.1 . . ?
O1V C03S C03K 126.4(11) . . ?
O1V C03S C030 114.2(9) . . ?
C03K C03S C030 119.4(9) . . ?
C038 C03T C02Y 117.0(9) . . ?
C038 C03T H03T 121.5 . . ?
C02Y C03T H03T 121.5 . . ?
O00J C03U N01K 125.5(9) . . ?
O00J C03U C026 119.0(10) . . ?
N01K C03U C026 115.5(9) . . ?
C02T C03V C03A 118.6(8) . . ?
C02T C03V H03V 120.7 . . ?
C03A C03V H03V 120.7 . . ?
C03X C03W C02K 119.4(9) . . ?
C03X C03W H03W 120.2 . . ?
C02K C03W H03W 120.3 . . ?
C03W C03X C03G 119.3(9) . . ?
C03W C03X H03X 120.3 . . ?
C03G C03X H03X 120.4 . . ?
N00X C03Y C041 124.7(8) . . ?
N00X C03Y N016 111.9(8) . . ?
C041 C03Y N016 123.4(8) . . ?
C044 C03Z N01D 125.1(10) . . ?
C044 C03Z C02R 120.5(9) . . ?
N01D C03Z C02R 114.4(8) . . ?
C047 C040 C03F 119.3(9) . . ?
C047 C040 H040 120.4 . . ?
C03F C040 H040 120.3 . . ?
C03R C041 C03Y 114.9(8) . . ?
C03R C041 H041 122.5 . . ?
C03Y C041 H041 122.6 . . ?
O00T C042 N018 125.9(9) . . ?
O00T C042 C02C 120.4(9) . . ?
N018 C042 C02C 113.7(9) . . ?
C03Z C044 C04H 120.1(10) . . ?
C03Z C044 H044 120.0 . . ?
C04H C044 H044 119.9 . . ?
O00G C045 C046 108.4(8) . . ?
O00G C045 H04A 110.0 . . ?
C046 C045 H04A 110.0 . . ?
O00G C045 H04B 110.0 . . ?
C046 C045 H04B 110.0 . . ?
H04A C045 H04B 108.4 . . ?
C04Q C046 C045 113.8(9) . . ?
C04Q C046 C04L 111.4(9) . . ?
C045 C046 C04L 108.1(9) . . ?
C04Q C046 H046 107.7 . . ?
C045 C046 H046 107.8 . . ?
C04L C046 H046 107.8 . . ?
C040 C047 C03N 122.3(9) . . ?
C040 C047 H047 118.9 . . ?
C03N C047 H047 118.8 . . ?
C04H C048 C030 118.4(10) . . ?
C04H C048 H048 120.8 . . ?
C030 C048 H048 120.8 . . ?
O00M C049 C04R 113.4(8) . . ?
O00M C049 H04C 108.8 . . ?
C04R C049 H04C 108.9 . . ?
O00M C049 H04D 108.9 . . ?
C04R C049 H04D 109.0 . . ?
H04C C049 H04D 107.7 . . ?
O00L C04A C04C 105.2(9) . . ?
O00L C04A H04E 110.8 . . ?
C04C C04A H04E 110.8 . . ?
O00L C04A H04F 110.6 . . ?
C04C C04A H04F 110.7 . . ?
H04E C04A H04F 108.8 . . ?
C04O C04B C03L 109.2(9) . . ?
C04O C04B C04U 111.7(9) . . ?
C03L C04B C04U 111.7(8) . . ?
C04O C04B H04G 108.1 . . ?
C03L C04B H04G 108.0 . . ?
C04U C04B H04G 108.0 . . ?
C051 C04C C04A 109.2(10) . . ?
C051 C04C C04X 113.2(12) . . ?
C04A C04C C04X 111.6(9) . . ?
C051 C04C H04H 107.7 . . ?
C04A C04C H04H 107.4 . . ?
C04X C04C H04H 107.5 . . ?
C03P C04D O1M 125.7(9) . . ?
C03P C04D C02P 120.1(9) . . ?
O1M C04D C02P 114.1(9) . . ?
O00E C04E C04P 110.7(8) . . ?
O00E C04E H04I 109.5 . . ?
C04P C04E H04I 109.5 . . ?
O00E C04E H04J 109.4 . . ?
C04P C04E H04J 109.6 . . ?
H04I C04E H04J 108.1 . . ?
O00D C04F C03Q 107.3(8) . . ?
O00D C04F H04K 110.2 . . ?
C03Q C04F H04K 110.3 . . ?
O00D C04F H04L 110.3 . . ?
C03Q C04F H04L 110.2 . . ?
H04K C04F H04L 108.5 . . ?
O00I C04G C050 109.9(9) . . ?
O00I C04G H04M 109.8 . . ?
C050 C04G H04M 109.9 . . ?
O00I C04G H04N 109.5 . . ?
C050 C04G H04N 109.5 . . ?
H04M C04G H04N 108.2 . . ?
C048 C04H C044 121.1(9) . . ?
C048 C04H H04O 119.4 . . ?
C044 C04H H04O 119.5 . . ?
O1U C04I C04T 115.4(10) . . ?
O1U C04I H04P 108.4 . . ?
C04T C04I H04P 108.5 . . ?
O1U C04I H04Q 108.5 . . ?
C04T C04I H04Q 108.4 . . ?
H04P C04I H04Q 107.5 . . ?
O00B C04J C04S 110.6(9) . . ?
O00B C04J H04R 109.5 . . ?
C04S C04J H04R 109.4 . . ?
O00B C04J H04S 109.5 . . ?
C04S C04J H04S 109.7 . . ?
H04R C04J H04S 108.1 . . ?
O1V C04K C053 107.9(10) . . ?
O1V C04K H04T 110.1 . . ?
C053 C04K H04T 110.0 . . ?
O1V C04K H04U 110.3 . . ?
C053 C04K H04U 110.1 . . ?
H04T C04K H04U 108.5 . . ?
C046 C04L H04V 109.4 . . ?
C046 C04L H04W 109.5 . . ?
H04V C04L H04W 109.5 . . ?
C046 C04L H04X 109.5 . . ?
H04V C04L H04X 109.5 . . ?
H04W C04L H04X 109.5 . . ?
C04V C04M C035 121.6(10) . . ?
C04V C04M H04Y 119.2 . . ?
C035 C04M H04Y 119.2 . . ?
C02D C04N C04V 119.8(10) . . ?
C02D C04N H04Z 120.1 . . ?
C04V C04N H04Z 120.0 . . ?
C04B C04O H04 109.6 . . ?
C04B C04O H 109.4 . . ?
H04 C04O H 109.5 . . ?
C04B C04O HA 109.5 . . ?
H04 C04O HA 109.5 . . ?
H C04O HA 109.5 . . ?
C04E C04P C05J 111.1(13) . . ?
C04E C04P C058 109.3(10) . . ?
C05J C04P C058 108.9(12) . . ?
C04E C04P H0AA 109.2 . . ?
C05J C04P H0AA 109.2 . . ?
C058 C04P H0AA 109.1 . . ?
C046 C04Q H1AA 109.4 . . ?
C046 C04Q HB 109.5 . . ?
H1AA C04Q HB 109.5 . . ?
C046 C04Q HC 109.5 . . ?
H1AA C04Q HC 109.5 . . ?
HB C04Q HC 109.5 . . ?
C049 C04R C055 109.3(10) . . ?
C049 C04R C054 111.8(11) . . ?
C055 C04R C054 114.5(12) . . ?
C049 C04R H2AA 107.1 . . ?
C055 C04R H2AA 107.0 . . ?
C054 C04R H2AA 106.8 . . ?
C05H C04S C04J 111.2(12) . . ?
C05H C04S C05D 108.5(13) . . ?
C04J C04S C05D 108.2(11) . . ?
C05H C04S H3AA 109.7 . . ?
C04J C04S H3AA 109.7 . . ?
C05D C04S H3AA 109.5 . . ?
C04I C04T C05C 111.0(12) . . ?
C04I C04T C059 110.6(10) . . ?
C05C C04T C059 113.6(12) . . ?
C04I C04T H4AA 107.0 . . ?
C05C C04T H4AA 107.1 . . ?
C059 C04T H4AA 107.2 . . ?
C04B C04U H5AA 109.5 . . ?
C04B C04U HD 109.4 . . ?
H5AA C04U HD 109.5 . . ?
C04B C04U HE 109.5 . . ?
H5AA C04U HE 109.5 . . ?
HD C04U HE 109.5 . . ?
C04M C04V C04N 119.6(11) . . ?
C04M C04V H6AA 120.2 . . ?
C04N C04V H6AA 120.2 . . ?
C05I C04W O1M 108.7(10) . . ?
C05I C04W H7AA 110.2 . . ?
O1M C04W H7AA 110.0 . . ?
C05I C04W HF 109.7 . . ?
O1M C04W HF 109.9 . . ?
H7AA C04W HF 108.3 . . ?
C04C C04X H8AA 109.6 . . ?
C04C C04X HG 109.5 . . ?
H8AA C04X HG 109.5 . . ?
C04C C04X HH 109.3 . . ?
H8AA C04X HH 109.5 . . ?
HG C04X HH 109.5 . . ?
Cl03 C04Y Cl04 109.3(7) . . ?
Cl03 C04Y Cl02 112.3(7) . . ?
Cl04 C04Y Cl02 110.8(6) . . ?
Cl03 C04Y H5BA 108.1 . . ?
Cl04 C04Y H5BA 108.1 . . ?
Cl02 C04Y H5BA 108.1 . . ?
C03Q C04Z H9AA 109.5 . . ?
C03Q C04Z HI 109.4 . . ?
H9AA C04Z HI 109.5 . . ?
C03Q C04Z HJ 109.5 . . ?
H9AA C04Z HJ 109.5 . . ?
HI C04Z HJ 109.5 . . ?
C05A C050 C05E 109.9(13) . . ?
C05A C050 C04G 111.4(13) . . ?
C05E C050 C04G 106.0(12) . . ?
C05A C050 H050 109.9 . . ?
C05E C050 H050 110.0 . . ?
C04G C050 H050 109.6 . . ?
C04C C051 H05A 109.6 . . ?
C04C C051 H05B 109.5 . . ?
H05A C051 H05B 109.5 . . ?
C04C C051 H05C 109.4 . . ?
H05A C051 H05C 109.5 . . ?
H05B C051 H05C 109.5 . . ?
Cl05 C052 Cl06 113.9(6) . . ?
Cl05 C052 Cl01 113.3(6) . . ?
Cl06 C052 Cl01 98.5(10) . . ?
Cl05 C052 H052 110.2 . . ?
Cl06 C052 H052 110.2 . . ?
Cl01 C052 H052 110.3 . . ?
C04K C053 C05B 110.1(12) . . ?
C04K C053 C057 109.1(12) . . ?
C05B C053 C057 111.7(12) . . ?
C04K C053 H053 108.5 . . ?
C05B C053 H053 108.9 . . ?
C057 C053 H053 108.5 . . ?
C04R C054 H05D 109.5 . . ?
C04R C054 H05E 109.6 . . ?
H05D C054 H05E 109.5 . . ?
C04R C054 H05F 109.4 . . ?
H05D C054 H05F 109.5 . . ?
H05E C054 H05F 109.5 . . ?
C04R C055 H05G 109.5 . . ?
C04R C055 H05H 109.5 . . ?
H05G C055 H05H 109.4 . . ?
C04R C055 H05I 109.5 . . ?
H05G C055 H05I 109.4 . . ?
H05H C055 H05I 109.4 . . ?
C053 C057 H05J 109.3 . . ?
C053 C057 H05K 109.3 . . ?
H05J C057 H05K 109.5 . . ?
C053 C057 H05L 109.7 . . ?
H05J C057 H05L 109.5 . . ?
H05K C057 H05L 109.5 . . ?
C04P C058 H05M 109.5 . . ?
C04P C058 H05N 109.6 . . ?
H05M C058 H05N 109.5 . . ?
C04P C058 H05O 109.4 . . ?
H05M C058 H05O 109.5 . . ?
H05N C058 H05O 109.5 . . ?
C04T C059 H05P 109.5 . . ?
C04T C059 H05Q 109.3 . . ?
H05P C059 H05Q 109.5 . . ?
C04T C059 H05R 109.6 . . ?
H05P C059 H05R 109.5 . . ?
H05Q C059 H05R 109.5 . . ?
C050 C05A H05S 109.5 . . ?
C050 C05A H05T 109.4 . . ?
H05S C05A H05T 109.5 . . ?
C050 C05A H05U 109.5 . . ?
H05S C05A H05U 109.5 . . ?
H05T C05A H05U 109.5 . . ?
C053 C05B H05V 109.3 . . ?
C053 C05B H05W 109.5 . . ?
H05V C05B H05W 109.5 . . ?
C053 C05B H05X 109.7 . . ?
H05V C05B H05X 109.5 . . ?
H05W C05B H05X 109.5 . . ?
C04T C05C H05Y 109.6 . . ?
C04T C05C HK 109.4 . . ?
H05Y C05C HK 109.5 . . ?
C04T C05C HL 109.5 . . ?
H05Y C05C HL 109.5 . . ?
HK C05C HL 109.5 . . ?
C04S C05D H05Z 109.4 . . ?
C04S C05D HM 109.5 . . ?
H05Z C05D HM 109.5 . . ?
C04S C05D HN 109.5 . . ?
H05Z C05D HN 109.5 . . ?
HM C05D HN 109.5 . . ?
C050 C05E H05 109.6 . . ?
C050 C05E HO 109.7 . . ?
H05 C05E HO 109.5 . . ?
C050 C05E HP 109.2 . . ?
H05 C05E HP 109.5 . . ?
HO C05E HP 109.5 . . ?
C05I C05F H0BA 109.5 . . ?
C05I C05F HQ 109.4 . . ?
H0BA C05F HQ 109.4 . . ?
C05I C05F HR 109.6 . . ?
H0BA C05F HR 109.5 . . ?
HQ C05F HR 109.4 . . ?
C04S C05H H1BA 109.2 . . ?
C04S C05H HS 109.6 . . ?
H1BA C05H HS 109.5 . . ?
C04S C05H HT 109.7 . . ?
H1BA C05H HT 109.5 . . ?
HS C05H HT 109.5 . . ?
C1L C05I C04W 111.8(18) . . ?
C1L C05I C05F 113.9(16) . . ?
C04W C05I C05F 100.0(15) . . ?
C1L C05I H2BA 110.3 . . ?
C04W C05I H2BA 110.3 . . ?
C05F C05I H2BA 110.1 . . ?
C04P C05J H3BA 109.4 . . ?
C04P C05J HU 109.6 . . ?
H3BA C05J HU 109.4 . . ?
C04P C05J HV 109.6 . . ?
H3BA C05J HV 109.4 . . ?
HU C05J HV 109.4 . . ?
C03Q C05N H4BA 109.7 . . ?
C03Q C05N HW 109.3 . . ?
H4BA C05N HW 109.5 . . ?
C03Q C05N HX 109.4 . . ?
H4BA C05N HX 109.5 . . ?
HW C05N HX 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C025 N01A N01C C02N 170.2(8) . . . . ?
C024 N00P C01N C02M -2.0(12) . . . . ?
C024 N00P C01N C02N 177.1(7) . . . . ?
C03A N011 C01O C01R 176.8(7) . . . . ?
C03A N011 C01O C01P 0.3(11) . . . . ?
N011 C01O C01P C02L -178.7(7) . . . . ?
C01R C01O C01P C02L 4.8(12) . . . . ?
N011 C01O C01P C02T 0.5(11) . . . . ?
C01R C01O C01P C02T -175.9(7) . . . . ?
C031 N01E C01Q C035 -1.5(12) . . . . ?
C031 N01E C01Q C02D 175.6(8) . . . . ?
N011 C01O C01R C024 -179.3(7) . . . . ?
C01P C01O C01R C024 -2.7(12) . . . . ?
C03Y N00X C01S C028 -0.6(13) . . . . ?
C03Y N00X C01S N00S 179.3(8) . . . . ?
C01T N00S C01S N00X 178.4(8) . . . . ?
C01T N00S C01S C028 -1.8(14) . . . . ?
C01S N00S C01T O00A -1.0(14) . . . . ?
C01S N00S C01T C02F 177.6(8) . . . . ?
O00K N1Q C01W N012 1.1(11) . . . . ?
C01X N1Q C01W N012 -179.7(7) . . . . ?
O00K N1Q C01W C01U -179.1(7) . . . . ?
C01X N1Q C01W C01U 0.1(12) . . . . ?
C033 N012 C01W N1Q 177.5(8) . . . . ?
C033 N012 C01W C01U -2.2(14) . . . . ?
C02O C01U C01W N1Q 3.7(12) . . . . ?
C02O C01U C01W N012 -176.6(8) . . . . ?
C026 N010 C01X N1Q 178.4(7) . . . . ?
C026 N010 C01X C029 0.0(12) . . . . ?
O00K N1Q C01X N010 -1.5(11) . . . . ?
C01W N1Q C01X N010 179.3(7) . . . . ?
O00K N1Q C01X C029 177.0(7) . . . . ?
C01W N1Q C01X C029 -2.1(11) . . . . ?
C02C N01G C01Z C01Y -179.2(7) . . . . ?
C02C N01G C01Z C027 -0.1(12) . . . . ?
C01Z C01Y C01Z N01G 179.1(8) 2_655 . . . ?
C01Z C01Y C01Z C027 -0.1(5) 2_655 . . . ?
C02F N00W C021 C03F -0.3(12) . . . . ?
C02F N00W C021 C037 178.9(7) . . . . ?
C02G C020 C022 C023 -0.3(13) . . . . ?
C025 C020 C022 C023 180.0(8) . . . . ?
C02A N015 C023 C022 176.7(8) . . . . ?
C02A N015 C023 C02P -0.4(12) . . . . ?
C020 C022 C023 N015 -179.4(8) . . . . ?
C020 C022 C023 C02P -2.2(13) . . . . ?
C01N N00P C024 C01R 178.7(7) . . . . ?
C01N N00P C024 C01V -1.2(12) . . . . ?
C01O C01R C024 N00P 178.8(7) . . . . ?
C01O C01R C024 C01V -1.3(12) . . . . ?
C02L C01V C024 N00P -176.8(7) . . . . ?
C02E C01V C024 N00P 5.0(12) . . . . ?
C02L C01V C024 C01R 3.3(12) . . . . ?
C02E C01V C024 C01R -174.9(8) . . . . ?
N01C N01A C025 O00H 2.6(12) . . . . ?
N01C N01A C025 C020 -178.4(8) . . . . ?
C022 C020 C025 O00H -3.5(13) . . . . ?
C02G C020 C025 O00H 176.8(9) . . . . ?
C022 C020 C025 N01A 177.5(8) . . . . ?
C02G C020 C025 N01A -2.2(14) . . . . ?
C01X N010 C026 C03D -1.1(13) . . . . ?
C01X N010 C026 C03U -178.2(7) . . . . ?
N01G C01Z C027 C02Z -179.0(6) . . . . ?
C01Y C01Z C027 C02Z 0.2(11) . . . . ?
N01G C01Z C027 C034 2.6(12) . . . . ?
C01Y C01Z C027 C034 -178.2(7) . . . . ?
N00X C01S C028 C03R 0.8(14) . . . . ?
N00S C01S C028 C03R -179.0(8) . . . . ?
N010 C01X C029 C02O 179.2(8) . . . . ?
N1Q C01X C029 C02O 0.7(11) . . . . ?
N010 C01X C029 C02B 1.1(12) . . . . ?
N1Q C01X C029 C02B -177.4(7) . . . . ?
C023 N015 C02A C03P 1.5(13) . . . . ?
C023 N015 C02A C033 -179.1(7) . . . . ?
C03L O009 C02B C03D 4.6(12) . . . . ?
C03L O009 C02B C029 -174.5(7) . . . . ?
C02O C029 C02B O009 0.1(11) . . . . ?
C01X C029 C02B O009 178.1(7) . . . . ?
C02O C029 C02B C03D -179.1(8) . . . . ?
C01X C029 C02B C03D -1.1(11) . . . . ?
C01Z N01G C02C C036 -1.8(13) . . . . ?
C01Z N01G C02C C042 178.6(7) . . . . ?
N01E C01Q C02D C04N -177.3(10) . . . . ?
C035 C01Q C02D C04N 0.0(14) . . . . ?
N01E C01Q C02D N1 -0.5(13) . . . . ?
C035 C01Q C02D N1 176.8(8) . . . . ?
O00Y N1 C02D C04N -115.7(11) . . . . ?
O1L N1 C02D C04N 59.9(13) . . . . ?
O00Y N1 C02D C01Q 67.4(12) . . . . ?
O1L N1 C02D C01Q -117.0(10) . . . . ?
C04J O00B C02E C02M 10.4(12) . . . . ?
C04J O00B C02E C01V -172.1(7) . . . . ?
C024 C01V C02E O00B 176.5(7) . . . . ?
C02L C01V C02E O00B -1.6(12) . . . . ?
C024 C01V C02E C02M -5.8(12) . . . . ?
C02L C01V C02E C02M 176.1(8) . . . . ?
C021 N00W C02F C02I -1.5(12) . . . . ?
C021 N00W C02F C01T 178.6(7) . . . . ?
O00A C01T C02F N00W 171.0(8) . . . . ?
N00S C01T C02F N00W -7.7(11) . . . . ?
O00A C01T C02F C02I -8.9(12) . . . . ?
N00S C01T C02F C02I 172.4(7) . . . . ?
C04F O00D C02G C03H -10.0(13) . . . . ?
C04F O00D C02G C020 169.5(8) . . . . ?
C022 C020 C02G O00D -177.2(8) . . . . ?
C025 C020 C02G O00D 2.4(13) . . . . ?
C022 C020 C02G C03H 2.2(13) . . . . ?
C025 C020 C02G C03H -178.1(9) . . . . ?
C02Q N01B C02H N01H -178.8(7) . . . . ?
C02Q N01B C02H C03I 1.8(12) . . . . ?
C02X N01H C02H N01B 177.2(8) . . . . ?
C02X N01H C02H C03I -3.4(14) . . . . ?
N00W C02F C02I C03J 2.7(13) . . . . ?
C01T C02F C02I C03J -177.4(8) . . . . ?
C01O C01P C02L C01V -2.8(12) . . . . ?
C02T C01P C02L C01V 178.0(7) . . . . ?
C024 C01V C02L C01P -1.3(12) . . . . ?
C02E C01V C02L C01P 176.8(8) . . . . ?
O00B C02E C02M C01N -179.6(8) . . . . ?
C01V C02E C02M C01N 2.9(12) . . . . ?
N00P C01N C02M C02E 1.1(13) . . . . ?
C02N C01N C02M C02E -178.0(8) . . . . ?
N01A N01C C02N O00R 6.9(15) . . . . ?
N01A N01C C02N C01N -173.6(7) . . . . ?
N00P C01N C02N O00R 178.8(8) . . . . ?
C02M C01N C02N O00R -2.0(13) . . . . ?
N00P C01N C02N N01C -0.7(10) . . . . ?
C02M C01N C02N N01C 178.5(7) . . . . ?
C01W C01U C02O C029 -5.1(12) . . . . ?
C01X C029 C02O C01U 2.9(12) . . . . ?
C02B C029 C02O C01U -179.2(8) . . . . ?
N015 C023 C02P C03H 179.9(8) . . . . ?
C022 C023 C02P C03H 2.9(13) . . . . ?
N015 C023 C02P C04D -1.8(13) . . . . ?
C022 C023 C02P C04D -178.8(9) . . . . ?
C02Y N017 C02Q N01B 177.5(8) . . . . ?
C02Y N017 C02Q C02U -0.1(12) . . . . ?
C02H N01B C02Q N017 178.5(7) . . . . ?
C02H N01B C02Q C02U -3.9(12) . . . . ?
C02V N00Z C02R C030 -0.8(12) . . . . ?
C02V N00Z C02R C03Z 175.8(8) . . . . ?
C032 N01F C02S C02W 0.1(13) . . . . ?
C032 N01F C02S C02X 175.8(7) . . . . ?
C049 O00M C02T C03V 10.1(12) . . . . ?
C049 O00M C02T C01P -169.2(7) . . . . ?
C02L C01P C02T O00M -2.3(11) . . . . ?
C01O C01P C02T O00M 178.5(7) . . . . ?
C02L C01P C02T C03V 178.3(8) . . . . ?
C01O C01P C02T C03V -0.9(11) . . . . ?
N017 C02Q C02U C03M -178.5(8) . . . . ?
N01B C02Q C02U C03M 4.1(12) . . . . ?
N017 C02Q C02U C038 1.2(12) . . . . ?
N01B C02Q C02U C038 -176.2(8) . . . . ?
C02R N00Z C02V C03K -2.8(13) . . . . ?
C02R N00Z C02V C03B 179.5(7) . . . . ?
N01F C02S C02W C039 1.2(14) . . . . ?
C02X C02S C02W C039 -174.5(8) . . . . ?
C02H N01H C02X O00F 5.4(15) . . . . ?
C02H N01H C02X C02S -171.4(8) . . . . ?
N01F C02S C02X O00F 179.3(8) . . . . ?
C02W C02S C02X O00F -4.6(13) . . . . ?
N01F C02S C02X N01H -3.8(11) . . . . ?
C02W C02S C02X N01H 172.4(8) . . . . ?
C02Q N017 C02Y C03T 0.0(13) . . . . ?
C02Q N017 C02Y C03E 175.6(7) . . . . ?
C034 C027 C02Z C027 178.2(9) . . . 2_655 ?
C01Z C027 C02Z C027 -0.1(5) . . . 2_655 ?
N00Z C02R C030 C048 -179.4(8) . . . . ?
C03Z C02R C030 C048 4.0(13) . . . . ?
N00Z C02R C030 C03S 4.7(12) . . . . ?
C03Z C02R C030 C03S -171.9(8) . . . . ?
C01Q N01E C031 C02J 1.5(13) . . . . ?
C01Q N01E C031 C03O -179.1(7) . . . . ?
C03C C02J C031 N01E 1.2(14) . . . . ?
C03C C02J C031 C03O -178.0(8) . . . . ?
C02S N01F C032 N01J 179.2(8) . . . . ?
C02S N01F C032 C02K -1.1(13) . . . . ?
C03G N01J C032 N01F 179.5(8) . . . . ?
C03G N01J C032 C02K -0.2(13) . . . . ?
C03W C02K C032 N01F 179.3(8) . . . . ?
C039 C02K C032 N01F 0.8(13) . . . . ?
C03W C02K C032 N01J -1.0(13) . . . . ?
C039 C02K C032 N01J -179.6(8) . . . . ?
C01W N012 C033 O00C -0.5(14) . . . . ?
C01W N012 C033 C02A 177.2(8) . . . . ?
N015 C02A C033 O00C 173.5(8) . . . . ?
C03P C02A C033 O00C -7.1(14) . . . . ?
N015 C02A C033 N012 -4.2(11) . . . . ?
C03P C02A C033 N012 175.1(8) . . . . ?
C04G O00I C034 C036 3.8(14) . . . . ?
C04G O00I C034 C027 -178.2(8) . . . . ?
C02Z C027 C034 C036 178.3(8) . . . . ?
C01Z C027 C034 C036 -3.4(13) . . . . ?
C02Z C027 C034 O00I 0.1(12) . . . . ?
C01Z C027 C034 O00I 178.5(7) . . . . ?
N01E C01Q C035 C04M 177.6(9) . . . . ?
C02D C01Q C035 C04M 0.3(13) . . . . ?
N01E C01Q C035 C03C -1.0(13) . . . . ?
C02D C01Q C035 C03C -178.3(8) . . . . ?
O00I C034 C036 C02C 179.7(8) . . . . ?
C027 C034 C036 C02C 1.7(13) . . . . ?
N01G C02C C036 C034 1.0(14) . . . . ?
C042 C02C C036 C034 -179.4(8) . . . . ?
C03B N019 C037 C03N 2.9(15) . . . . ?
C03B N019 C037 C021 -176.2(9) . . . . ?
N00W C021 C037 C03N 177.4(8) . . . . ?
C03F C021 C037 C03N -3.3(13) . . . . ?
N00W C021 C037 N019 -3.4(11) . . . . ?
C03F C021 C037 N019 175.9(7) . . . . ?
C04E O00E C038 C03T -2.4(12) . . . . ?
C04E O00E C038 C02U 174.7(8) . . . . ?
C03M C02U C038 O00E 0.0(13) . . . . ?
C02Q C02U C038 O00E -179.6(7) . . . . ?
C03M C02U C038 C03T 177.3(9) . . . . ?
C02Q C02U C038 C03T -2.4(12) . . . . ?
C02S C02W C039 O00G 179.0(8) . . . . ?
C02S C02W C039 C02K -1.5(13) . . . . ?
C045 O00G C039 C02W -2.8(13) . . . . ?
C045 O00G C039 C02K 177.7(7) . . . . ?
C032 C02K C039 C02W 0.6(13) . . . . ?
C03W C02K C039 C02W -177.9(9) . . . . ?
C032 C02K C039 O00G -179.9(7) . . . . ?
C03W C02K C039 O00G 1.7(13) . . . . ?
C01O N011 C03A N018 179.4(7) . . . . ?
C01O N011 C03A C03V -0.8(12) . . . . ?
C042 N018 C03A N011 177.6(8) . . . . ?
C042 N018 C03A C03V -2.2(14) . . . . ?
C037 N019 C03B O00N -9.9(16) . . . . ?
C037 N019 C03B C02V 166.2(8) . . . . ?
N00Z C02V C03B O00N 163.0(8) . . . . ?
C03K C02V C03B O00N -14.9(13) . . . . ?
N00Z C02V C03B N019 -13.3(11) . . . . ?
C03K C02V C03B N019 168.8(7) . . . . ?
C04A O00L C03C C02J -13.0(13) . . . . ?
C04A O00L C03C C035 167.8(8) . . . . ?
C031 C02J C03C O00L 176.9(8) . . . . ?
C031 C02J C03C C035 -3.9(13) . . . . ?
C04M C035 C03C O00L 4.6(13) . . . . ?
C01Q C035 C03C O00L -176.9(7) . . . . ?
C04M C035 C03C C02J -174.7(10) . . . . ?
C01Q C035 C03C C02J 3.8(13) . . . . ?
O009 C02B C03D C026 -178.9(8) . . . . ?
C029 C02B C03D C026 0.2(12) . . . . ?
N010 C026 C03D C02B 1.1(14) . . . . ?
C03U C026 C03D C02B 178.1(8) . . . . ?
C03Y N016 C03E O01I 4.7(16) . . . . ?
C03Y N016 C03E C02Y -173.5(8) . . . . ?
N017 C02Y C03E O01I 177.0(9) . . . . ?
C03T C02Y C03E O01I -7.1(14) . . . . ?
N017 C02Y C03E N016 -4.7(12) . . . . ?
C03T C02Y C03E N016 171.2(8) . . . . ?
N00W C021 C03F C040 -179.9(8) . . . . ?
C037 C021 C03F C040 0.9(12) . . . . ?
N00W C021 C03F C03J 0.9(12) . . . . ?
C037 C021 C03F C03J -178.3(8) . . . . ?
C032 N01J C03G N01K -179.4(7) . . . . ?
C032 N01J C03G C03X 0.9(13) . . . . ?
C03U N01K C03G N01J -173.1(9) . . . . ?
C03U N01K C03G C03X 6.6(15) . . . . ?
O00D C02G C03H C02P 177.9(9) . . . . ?
C020 C02G C03H C02P -1.5(14) . . . . ?
C023 C02P C03H C02G -1.1(14) . . . . ?
C04D C02P C03H C02G -179.2(10) . . . . ?
N01B C02H C03I C03M 0.0(13) . . . . ?
N01H C02H C03I C03M -179.3(8) . . . . ?
C02F C02I C03J O1U 176.5(8) . . . . ?
C02F C02I C03J C03F -2.0(13) . . . . ?
C04I O1U C03J C02I 1.4(13) . . . . ?
C04I O1U C03J C03F 179.9(8) . . . . ?
C021 C03F C03J C02I 0.3(12) . . . . ?
C040 C03F C03J C02I -178.9(8) . . . . ?
C021 C03F C03J O1U -178.3(7) . . . . ?
C040 C03F C03J O1U 2.5(13) . . . . ?
N00Z C02V C03K C03S 2.2(13) . . . . ?
C03B C02V C03K C03S 179.8(8) . . . . ?
C02B O009 C03L C04B 173.9(7) . . . . ?
C02H C03I C03M C02U 0.3(14) . . . . ?
C038 C02U C03M C03I 178.1(9) . . . . ?
C02Q C02U C03M C03I -2.2(13) . . . . ?
N019 C037 C03N C047 -175.8(8) . . . . ?
C021 C037 C03N C047 3.3(13) . . . . ?
C03Z N01D C03O O014 -9.3(16) . . . . ?
C03Z N01D C03O C031 168.0(8) . . . . ?
N01E C031 C03O O014 157.6(9) . . . . ?
C02J C031 C03O O014 -23.0(13) . . . . ?
N01E C031 C03O N01D -19.8(11) . . . . ?
C02J C031 C03O N01D 159.6(8) . . . . ?
N015 C02A C03P C04D -0.3(16) . . . . ?
C033 C02A C03P C04D -179.6(10) . . . . ?
C01S C028 C03R C041 0.3(15) . . . . ?
C04K O1V C03S C03K 17.7(13) . . . . ?
C04K O1V C03S C030 -161.8(8) . . . . ?
C02V C03K C03S O1V -177.5(8) . . . . ?
C02V C03K C03S C030 2.0(12) . . . . ?
C02R C030 C03S O1V 174.4(7) . . . . ?
C048 C030 C03S O1V -1.5(12) . . . . ?
C02R C030 C03S C03K -5.1(12) . . . . ?
C048 C030 C03S C03K 179.0(8) . . . . ?
O00E C038 C03T C02Y 179.3(8) . . . . ?
C02U C038 C03T C02Y 2.4(13) . . . . ?
N017 C02Y C03T C038 -1.2(14) . . . . ?
C03E C02Y C03T C038 -176.7(8) . . . . ?
C03G N01K C03U O00J 3.3(16) . . . . ?
C03G N01K C03U C026 -177.3(8) . . . . ?
N010 C026 C03U O00J 171.9(8) . . . . ?
C03D C026 C03U O00J -5.4(13) . . . . ?
N010 C026 C03U N01K -7.5(11) . . . . ?
C03D C026 C03U N01K 175.1(8) . . . . ?
O00M C02T C03V C03A -178.8(8) . . . . ?
C01P C02T C03V C03A 0.6(12) . . . . ?
N011 C03A C03V C02T 0.3(13) . . . . ?
N018 C03A C03V C02T -179.9(8) . . . . ?
C032 C02K C03W C03X 1.5(13) . . . . ?
C039 C02K C03W C03X 179.9(9) . . . . ?
C02K C03W C03X C03G -0.8(14) . . . . ?
N01J C03G C03X C03W -0.4(14) . . . . ?
N01K C03G C03X C03W 179.9(9) . . . . ?
C01S N00X C03Y C041 -0.8(14) . . . . ?
C01S N00X C03Y N016 -178.5(7) . . . . ?
C03E N016 C03Y N00X 168.0(9) . . . . ?
C03E N016 C03Y C041 -9.7(15) . . . . ?
C03O N01D C03Z C044 -5.5(15) . . . . ?
C03O N01D C03Z C02R 177.2(8) . . . . ?
N00Z C02R C03Z C044 177.1(8) . . . . ?
C030 C02R C03Z C044 -6.1(13) . . . . ?
N00Z C02R C03Z N01D -5.4(12) . . . . ?
C030 C02R C03Z N01D 171.4(7) . . . . ?
C021 C03F C040 C047 1.4(13) . . . . ?
C03J C03F C040 C047 -179.4(8) . . . . ?
C028 C03R C041 C03Y -1.5(15) . . . . ?
N00X C03Y C041 C03R 1.8(15) . . . . ?
N016 C03Y C041 C03R 179.2(9) . . . . ?
C03A N018 C042 O00T 2.8(15) . . . . ?
C03A N018 C042 C02C -177.9(8) . . . . ?
N01G C02C C042 O00T -177.9(9) . . . . ?
C036 C02C C042 O00T 2.5(13) . . . . ?
N01G C02C C042 N018 2.7(12) . . . . ?
C036 C02C C042 N018 -176.9(8) . . . . ?
N01D C03Z C044 C04H -174.3(9) . . . . ?
C02R C03Z C044 C04H 2.9(14) . . . . ?
C039 O00G C045 C046 -175.0(8) . . . . ?
O00G C045 C046 C04Q -55.6(11) . . . . ?
O00G C045 C046 C04L -179.9(8) . . . . ?
C03F C040 C047 C03N -1.4(14) . . . . ?
C037 C03N C047 C040 -1.0(13) . . . . ?
C02R C030 C048 C04H 1.3(13) . . . . ?
C03S C030 C048 C04H 177.0(9) . . . . ?
C02T O00M C049 C04R 78.5(11) . . . . ?
C03C O00L C04A C04C -162.8(8) . . . . ?
O009 C03L C04B C04O -179.3(8) . . . . ?
O009 C03L C04B C04U -55.2(11) . . . . ?
O00L C04A C04C C051 63.9(11) . . . . ?
O00L C04A C04C C04X -62.0(11) . . . . ?
C02A C03P C04D O1M 177.6(11) . . . . ?
C02A C03P C04D C02P -2.1(17) . . . . ?
C04W O1M C04D C03P -12.7(19) . . . . ?
C04W O1M C04D C02P 166.9(11) . . . . ?
C03H C02P C04D C03P -178.8(11) . . . . ?
C023 C02P C04D C03P 3.0(16) . . . . ?
C03H C02P C04D O1M 1.5(16) . . . . ?
C023 C02P C04D O1M -176.7(9) . . . . ?
C038 O00E C04E C04P -175.4(9) . . . . ?
C02G O00D C04F C03Q -162.3(8) . . . . ?
C05N C03Q C04F O00D -65.7(14) . . . . ?
C04Z C03Q C04F O00D -179.9(11) . . . . ?
C034 O00I C04G C050 160.3(10) . . . . ?
C030 C048 C04H C044 -4.6(14) . . . . ?
C03Z C044 C04H C048 2.6(15) . . . . ?
C03J O1U C04I C04T 78.1(11) . . . . ?
C02E O00B C04J C04S 167.7(9) . . . . ?
C03S O1V C04K C053 168.0(9) . . . . ?
C01Q C035 C04M C04V 1.2(17) . . . . ?
C03C C035 C04M C04V 179.7(11) . . . . ?
C01Q C02D C04N C04V -1.8(18) . . . . ?
N1 C02D C04N C04V -178.5(11) . . . . ?
O00E C04E C04P C05J 60.3(14) . . . . ?
O00E C04E C04P C058 -179.5(10) . . . . ?
O00M C049 C04R C055 -175.3(10) . . . . ?
O00M C049 C04R C054 57.0(12) . . . . ?
O00B C04J C04S C05H 61.3(15) . . . . ?
O00B C04J C04S C05D -179.6(11) . . . . ?
O1U C04I C04T C05C -173.0(10) . . . . ?
O1U C04I C04T C059 60.0(13) . . . . ?
C035 C04M C04V C04N -3(2) . . . . ?
C02D C04N C04V C04M 3(2) . . . . ?
C04D O1M C04W C05I -178.3(14) . . . . ?
O00I C04G C050 C05A 58.3(16) . . . . ?
O00I C04G C050 C05E 177.8(12) . . . . ?
O1V C04K C053 C05B 171.3(10) . . . . ?
O1V C04K C053 C057 -65.9(13) . . . . ?
O1M C04W C05I C1L 58(2) . . . . ?
O1M C04W C05I C05F 178.7(13) . . . . ?

_refine_diff_density_max         1.172
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.084




_chemical_properties_physical    Air-sensitive
