# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_tetraI_a
_database_code_depnum_ccdc_archive 'CCDC 1561025'
_audit_update_record             
;
2017-07-08 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C161 H151 N35 O26, Ca1 O7, 2(O)'
_chemical_formula_sum            'C161 H151 Ca N35 O35'
_chemical_formula_weight         3176.24

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'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'

_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+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   21.7945(19)
_cell_length_b                   21.7945(19)
_cell_length_c                   71.588(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     34004(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6562
_cell_measurement_theta_min      8.9
_cell_measurement_theta_max      50.9

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             13296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.001
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            14207
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_max         50.430
_diffrn_reflns_theta_full        50.430
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_point_group_measured_fraction_full 0.820
_reflns_number_total             7297
_reflns_number_gt                5429
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_max     0.720
_reflns_Friedel_fraction_full    0.720

_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       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_cell_refinement       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction        'CrystalClear 2.1 b32, Rigaku 2014'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          ?
_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   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1734 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.119(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7297
_refine_ls_number_parameters     795
_refine_ls_number_restraints     292
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.1364
_refine_ls_wR_factor_ref         0.3932
_refine_ls_wR_factor_gt          0.3608
_refine_ls_goodness_of_fit_ref   1.620
_refine_ls_restrained_S_all      1.601
_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
C1A C 0.7547(5) 0.3037(4) 0.5484(2) 0.080(5) Uani 1 1 d G U . . .
C2A C 0.7506(6) 0.2835(6) 0.5668(2) 0.096(6) Uani 1 1 d G U . . .
H2A H 0.734130 0.309837 0.576089 0.115 Uiso 1 1 calc R U . . .
C3A C 0.7704(6) 0.2250(6) 0.5715(2) 0.102(7) Uani 1 1 d G U . . .
H3A H 0.767558 0.211221 0.584057 0.123 Uiso 1 1 calc R U . . .
C4A C 0.7945(6) 0.1865(5) 0.5578(2) 0.107(7) Uani 1 1 d G U . . .
H4A H 0.808029 0.146463 0.561080 0.128 Uiso 1 1 calc R U . . .
C5A C 0.7986(4) 0.2066(3) 0.5395(2) 0.082(5) Uani 1 1 d G U . . .
C9A C 0.7788(4) 0.2652(3) 0.5347(2) 0.072(5) Uani 1 1 d G U . . .
N2A N 0.7830(5) 0.2853(4) 0.5163(2) 0.073(4) Uani 1 1 d G U . . .
C8A C 0.8070(5) 0.2468(5) 0.5027(2) 0.073(5) Uani 1 1 d G U . . .
C7A C 0.8269(5) 0.1883(5) 0.5074(2) 0.087(6) Uani 1 1 d G U . . .
H7A H 0.843295 0.161969 0.498104 0.105 Uiso 1 1 calc R U . . .
C6A C 0.8227(5) 0.1681(4) 0.5258(2) 0.076(5) Uani 1 1 d G U . . .
C10A C 0.8099(10) 0.2710(11) 0.4844(4) 0.075(6) Uani 1 1 d . . . . .
C11A C 0.7961(7) 0.3683(9) 0.4661(3) 0.066(4) Uani 1 1 d . U . . .
C12A C 0.7964(10) 0.3450(12) 0.4475(4) 0.086(6) Uani 1 1 d . U . . .
H12A H 0.802882 0.302485 0.445231 0.103 Uiso 1 1 calc R U . . .
C13A C 0.7872(10) 0.3840(12) 0.4330(4) 0.088(5) Uani 1 1 d . U . . .
H13A H 0.789119 0.368876 0.420559 0.105 Uiso 1 1 calc R U . . .
C14A C 0.7755(10) 0.4437(12) 0.4360(4) 0.085(5) Uani 1 1 d . U . . .
H14A H 0.767160 0.469247 0.425511 0.102 Uiso 1 1 calc R U . . .
C15A C 0.7751(9) 0.4703(10) 0.4541(3) 0.071(4) Uani 1 1 d . U . . .
C16A C 0.7652(9) 0.5314(10) 0.4582(4) 0.075(5) Uani 1 1 d . U . . .
C17A C 0.7709(8) 0.5538(10) 0.4757(3) 0.068(4) Uani 1 1 d . U . . .
H17A H 0.762084 0.595703 0.478163 0.082 Uiso 1 1 calc R U . . .
C18A C 0.7901(8) 0.5142(9) 0.4905(3) 0.066(4) Uani 1 1 d . U . . .
C19A C 0.7898(8) 0.4307(9) 0.4693(3) 0.066(4) Uani 1 1 d . U . . .
C20A C 0.7998(7) 0.5372(11) 0.5094(4) 0.068(6) Uani 1 1 d . . . . .
C21A C 0.8236(6) 0.5034(6) 0.5420(2) 0.088(6) Uani 1 1 d G U . . .
C22A C 0.7989(6) 0.5537(6) 0.5513(3) 0.099(7) Uani 1 1 d G U . . .
H22A H 0.781771 0.586659 0.544312 0.118 Uiso 1 1 calc R U . . .
C23A C 0.7991(7) 0.5557(7) 0.5707(3) 0.140(8) Uani 1 1 d G U . . .
H23A H 0.782122 0.590093 0.576982 0.168 Uiso 1 1 calc R U . . .
C24A C 0.8240(8) 0.5074(8) 0.5808(2) 0.164(10) Uani 1 1 d G U . . .
H24A H 0.824192 0.508839 0.594083 0.196 Uiso 1 1 calc R U . . .
C25A C 0.8488(6) 0.4571(7) 0.5716(2) 0.140(9) Uani 1 1 d G U . . .
C29A C 0.8486(4) 0.4551(6) 0.5522(2) 0.098(7) Uani 1 1 d G U . . .
N6A N 0.8734(6) 0.4048(6) 0.5429(2) 0.107(6) Uani 1 1 d G U . . .
C28A C 0.8984(6) 0.3565(6) 0.5531(3) 0.132(8) Uani 1 1 d G U . . .
C27A C 0.8986(7) 0.3586(7) 0.5725(3) 0.169(10) Uani 1 1 d G U . . .
H27A H 0.915685 0.325578 0.579424 0.203 Uiso 1 1 calc R U . . .
C26A C 0.8738(8) 0.4089(8) 0.5817(2) 0.172(10) Uani 1 1 d G U . . .
C30A C 0.9264(14) 0.3090(14) 0.5441(6) 0.144(8) Uani 1 1 d . U . . .
C36A C 0.9781(17) 0.2820(12) 0.4472(5) 0.159(11) Uani 1 1 d D U . . .
C37A C 0.8785(13) 0.6374(16) 0.4195(5) 0.109(8) Uani 1 1 d . U . . .
C38A C 0.8796(8) 0.7335(10) 0.5305(3) 0.065(5) Uani 1 1 d . . . . .
N1A N 0.7284(8) 0.3653(9) 0.5442(4) 0.087(6) Uani 1 1 d . . . . .
N3A N 0.8013(7) 0.3316(8) 0.4831(3) 0.072(5) Uani 1 1 d . . . . .
N4A N 0.7971(6) 0.4514(7) 0.4872(3) 0.066(4) Uani 1 1 d . U . . .
N5A N 0.8178(7) 0.4932(7) 0.5224(3) 0.070(4) Uani 1 1 d . . . . .
N7A N 0.9333(10) 0.3194(9) 0.5246(5) 0.125(6) Uani 1 1 d . U . . .
N8A N 0.9531(6) 0.3028(5) 0.4938(4) 0.121(5) Uani 1 1 d G U . . .
C31A C 0.9560(8) 0.2777(8) 0.5116(3) 0.140(7) Uani 1 1 d G U . . .
C32A C 0.9782(9) 0.2185(9) 0.5141(4) 0.165(11) Uani 1 1 d G U . . .
H32A H 0.980184 0.201403 0.526337 0.198 Uiso 1 1 calc R U . . .
C33A C 0.9975(7) 0.1844(6) 0.4988(4) 0.171(12) Uani 1 1 d G U . . .
H33A H 1.012700 0.143926 0.500565 0.205 Uiso 1 1 calc R U . . .
C34A C 0.9946(7) 0.2095(8) 0.4810(4) 0.151(10) Uani 1 1 d G U . . .
H34A H 1.007837 0.186126 0.470545 0.181 Uiso 1 1 calc R U . . .
C35A C 0.9724(7) 0.2687(8) 0.4785(3) 0.137(7) Uani 1 1 d G U . . .
N9A N 0.9648(10) 0.3026(9) 0.4631(5) 0.131(6) Uani 1 1 d . U . . .
N10A N 0.9524(6) 0.3830(6) 0.4371(3) 0.119(6) Uani 1 1 d G U . . .
C1B C 0.9706(7) 0.3254(6) 0.4309(3) 0.141(9) Uani 1 1 d DG U . . .
C2B C 0.9742(9) 0.3133(7) 0.4119(3) 0.208(19) Uani 1 1 d G U . . .
H2B H 0.986716 0.273946 0.407634 0.250 Uiso 1 1 calc R U . . .
C3B C 0.9596(10) 0.3589(8) 0.3990(3) 0.191(15) Uani 1 1 d G U . . .
C4B C 0.9413(7) 0.4165(7) 0.4052(2) 0.187(17) Uani 1 1 d G U . . .
C8B C 0.9377(4) 0.4286(6) 0.4243(2) 0.108(7) Uani 1 1 d G U . . .
N11A N 0.9195(5) 0.4862(6) 0.4305(2) 0.104(6) Uani 1 1 d G U . . .
C7B C 0.9048(7) 0.5317(6) 0.4176(3) 0.110(7) Uani 1 1 d G U . . .
C6B C 0.9084(9) 0.5197(7) 0.3986(3) 0.149(11) Uani 1 1 d G U . . .
H6B H 0.898409 0.550790 0.389802 0.179 Uiso 1 1 calc R U . . .
C5B C 0.9267(10) 0.4620(8) 0.3924(2) 0.164(12) Uani 1 1 d G U . . .
H5B H 0.929136 0.453785 0.379374 0.197 Uiso 1 1 calc R U . . .
N12A N 0.8933(9) 0.5821(10) 0.4280(4) 0.097(6) Uani 1 1 d . U . . .
N13A N 0.8704(5) 0.6696(4) 0.4508(2) 0.087(5) Uani 1 1 d G U . . .
C9B C 0.8702(6) 0.6891(6) 0.4323(2) 0.107(8) Uani 1 1 d G U . . .
C10B C 0.8630(6) 0.7510(7) 0.4281(2) 0.099(7) Uani 1 1 d G U . . .
H10B H 0.862839 0.764287 0.415510 0.119 Uiso 1 1 calc R U . . .
C11B C 0.8561(6) 0.7934(5) 0.4425(2) 0.088(6) Uani 1 1 d G U . . .
C12B C 0.8564(4) 0.7739(4) 0.4610(2) 0.075(6) Uani 1 1 d G U . . .
C16B C 0.8636(3) 0.7120(4) 0.4651(2) 0.075(6) Uani 1 1 d G U . . .
N14A N 0.8638(4) 0.6925(4) 0.4836(2) 0.074(5) Uani 1 1 d G U . . .
C15B C 0.8570(5) 0.7349(5) 0.4980(2) 0.063(5) Uani 1 1 d G U . . .
C14B C 0.8498(5) 0.7968(5) 0.4938(2) 0.079(6) Uani 1 1 d G U . . .
H14B H 0.845109 0.825796 0.503627 0.094 Uiso 1 1 calc R U . . .
C13B C 0.8495(5) 0.8163(4) 0.4753(2) 0.086(6) Uani 1 1 d G U . . .
H13B H 0.844653 0.858608 0.472504 0.103 Uiso 1 1 calc R U . . .
N15A N 0.8595(6) 0.7054(7) 0.5142(3) 0.061(4) Uani 1 1 d . . . . .
N16A N 0.9244(7) 0.6329(8) 0.5372(3) 0.060(4) Uani 1 1 d . . . . .
N17A N 0.9479(7) 0.5896(7) 0.5480(3) 0.061(4) Uani 1 1 d . . . . .
N18A N 1.000000 0.500000 0.5687(4) 0.065(6) Uani 1 2 d S T P . .
O1A O 0.7054(16) 0.3922(11) 0.5573(4) 0.205(15) Uani 1 1 d . . . . .
O2A O 0.7310(8) 0.3853(7) 0.5290(3) 0.096(5) Uani 1 1 d . . . . .
O3A O 0.8194(9) 0.2360(8) 0.4711(3) 0.103(5) Uani 1 1 d . . . . .
O4A O 0.7922(6) 0.5929(7) 0.5128(3) 0.075(4) Uani 1 1 d . . . . .
O5A O 0.9452(10) 0.2632(9) 0.5519(4) 0.172(10) Uani 1 1 d . U . . .
O6A O 0.9999(11) 0.2340(12) 0.4401(5) 0.194(13) Uani 1 1 d D U . . .
O7A O 0.8695(11) 0.6484(10) 0.4024(3) 0.139(7) Uani 1 1 d . . . . .
O8A O 0.8824(7) 0.7858(6) 0.5336(3) 0.079(4) Uani 1 1 d . . . . .
C17B C 0.9024(9) 0.6857(9) 0.5438(4) 0.071(6) Uani 1 1 d . . . . .
C18B C 0.9055(11) 0.6984(11) 0.5639(3) 0.078(6) Uani 1 1 d . . . . .
H18B H 0.892385 0.736146 0.569230 0.094 Uiso 1 1 calc R U . . .
C19B C 0.9282(10) 0.6525(12) 0.5741(4) 0.091(7) Uani 1 1 d . . . . .
H19B H 0.929551 0.657310 0.587264 0.109 Uiso 1 1 calc R U . . .
C20B C 0.9498(8) 0.5986(9) 0.5666(3) 0.065(5) Uani 1 1 d . . . . .
C21B C 0.9756(9) 0.5476(10) 0.5777(4) 0.079(7) Uani 1 1 d . . . . .
C22B C 0.9743(13) 0.5479(11) 0.5972(3) 0.099(8) Uani 1 1 d . . . . .
H22B H 0.956076 0.580742 0.603886 0.119 Uiso 1 1 calc R U . . .
C23B C 1.000000 0.500000 0.6060(6) 0.111(13) Uani 1 2 d S T P . .
H23B H 1.000002 0.500000 0.619305 0.133 Uiso 1 2 calc R U P . .
CA1 Ca 1.000000 0.500000 0.49225(19) 0.0658(15) Uani 1 2 d S T P . .
O2W O 0.9365(5) 0.5874(6) 0.4996(2) 0.063(3) Uani 1 1 d . . . . .
O1W O 1.000000 0.500000 0.5255(3) 0.068(5) Uani 1 2 d S T P . .
O3W O 0.9243(6) 0.4236(6) 0.4916(3) 0.096(5) Uani 1 1 d . . . . .
O4W O 0.9311(13) 0.5339(14) 0.4663(4) 0.179(9) Uiso 1 1 d . . . . .
O1X O 0.8520(9) 0.7169(10) 0.6198(3) 0.126(6) Uiso 1 1 d . . . . .
O1_1 O 0.8393(8) 0.1099(7) 0.5311(3) 0.102(5) Uiso 1 1 d D . . . .
C1_1 C 0.8594(13) 0.0680(8) 0.5175(3) 0.116(8) Uiso 1 1 d D . . . .
C2_1 C 0.8694(12) 0.0085(9) 0.5276(3) 0.125(9) Uiso 1 1 d D . . . .
C3_1 C 0.9166(16) 0.014(2) 0.5430(5) 0.197(18) Uiso 1 1 d D . . . .
C4_1 C 0.8927(14) -0.0396(12) 0.5142(4) 0.129(10) Uiso 1 1 d D . . . .
O1_2 O 0.7519(7) 0.5651(6) 0.4428(3) 0.087(4) Uiso 1 1 d D . . . .
C1_2 C 0.7211(9) 0.6216(8) 0.4444(4) 0.110(8) Uiso 1 1 d D . . . .
C2_2 C 0.6560(10) 0.6110(13) 0.4383(4) 0.156(13) Uiso 1 1 d D . . . .
C3_2 C 0.6227(16) 0.5866(17) 0.4552(4) 0.154(12) Uiso 1 1 d D . . . .
C4_2 C 0.632(2) 0.6740(15) 0.4332(8) 0.23(2) Uiso 1 1 d D . . . .
O1_3 O 0.8779(15) 0.4117(13) 0.6007(4) 0.192(11) Uiso 1 1 d D . . . .
C1_3 C 0.895(3) 0.3587(17) 0.6106(4) 0.284(18) Uiso 1 1 d D . . . .
C2_3 C 0.910(2) 0.3593(16) 0.6312(4) 0.284(18) Uiso 1 1 d D . . . .
C3_3 C 0.900(4) 0.2910(16) 0.6335(12) 0.284(18) Uiso 1 1 d D . . . .
C4_3 C 0.860(2) 0.396(3) 0.6410(9) 0.284(18) Uiso 1 1 d D . . . .
O1_4 O 0.9829(17) 0.3555(15) 0.3799(6) 0.230(14) Uiso 1 1 d D . . . .
C1_4 C 1.014(2) 0.3015(16) 0.3746(5) 0.259(15) Uiso 1 1 d D . . . .
C2_4 C 1.0396(15) 0.324(2) 0.3564(4) 0.259(15) Uiso 1 1 d D . . . .
C3_4 C 1.0996(18) 0.358(3) 0.3546(10) 0.259(15) Uiso 1 1 d D . . . .
C4_4 C 0.9876(19) 0.331(3) 0.3426(6) 0.259(15) Uiso 1 1 d D . . . .
O1_5 O 0.8550(7) 0.8564(7) 0.4392(2) 0.094(4) Uiso 1 1 d D . . . .
C1_5 C 0.866(2) 0.8732(16) 0.4205(3) 0.214(11) Uiso 1 1 d D . . . .
C2_5 C 0.9006(16) 0.9328(17) 0.4218(4) 0.214(11) Uiso 1 1 d D . . . .
C3_5 C 0.9521(18) 0.934(3) 0.4359(6) 0.214(11) Uiso 1 1 d D . . . .
C4_5 C 0.920(2) 0.938(3) 0.4015(4) 0.214(11) Uiso 1 1 d 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
C1A C2A 1.3900 . ?
C1A C9A 1.3900 . ?
C1A N1A 1.49(2) . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C9A N2A 1.3900 . ?
N2A C8A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A C10A 1.41(3) . ?
C7A C6A 1.3900 . ?
C7A H7A 0.9500 . ?
C6A O1_1 1.372(18) . ?
C10A O3A 1.24(3) . ?
C10A N3A 1.34(3) . ?
C11A C19A 1.39(3) . ?
C11A C12A 1.43(3) . ?
C11A N3A 1.46(3) . ?
C12A C13A 1.36(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.34(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.42(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.38(3) . ?
C15A C19A 1.43(3) . ?
C16A C17A 1.35(3) . ?
C16A O1_2 1.35(2) . ?
C17A C18A 1.43(3) . ?
C17A H17A 0.9500 . ?
C18A N4A 1.40(2) . ?
C18A C20A 1.46(3) . ?
C19A N4A 1.36(3) . ?
C20A O4A 1.25(2) . ?
C20A N5A 1.39(3) . ?
C21A C22A 1.3900 . ?
C21A C29A 1.3900 . ?
C21A N5A 1.43(2) . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C29A 1.3900 . ?
C25A C26A 1.3900 . ?
C29A N6A 1.3900 . ?
N6A C28A 1.3900 . ?
C28A C30A 1.37(5) . ?
C28A C27A 1.3900 . ?
C27A C26A 1.3900 . ?
C27A H27A 0.9500 . ?
C26A O1_3 1.36(3) . ?
C30A O5A 1.22(3) . ?
C30A N7A 1.42(5) . ?
C36A O6A 1.26(2) . ?
C36A N9A 1.26(4) . ?
C36A C1B 1.51(3) . ?
C37A O7A 1.26(3) . ?
C37A N12A 1.39(4) . ?
C37A C9B 1.46(3) . ?
C38A O8A 1.16(2) . ?
C38A N15A 1.39(3) . ?
C38A C17B 1.50(3) . ?
N1A O2A 1.17(2) . ?
N1A O1A 1.21(3) . ?
N7A C31A 1.39(3) . ?
N8A C31A 1.3900 . ?
N8A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A N9A 1.33(3) . ?
N10A C1B 1.3900 . ?
N10A C8B 1.3900 . ?
C1B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B O1_4 1.46(4) . ?
C4B C8B 1.3900 . ?
C4B C5B 1.3900 . ?
C8B N11A 1.3900 . ?
N11A C7B 1.3900 . ?
C7B N12A 1.35(2) . ?
C7B C6B 1.3900 . ?
C6B C5B 1.3900 . ?
C6B H6B 0.9500 . ?
C5B H5B 0.9500 . ?
N13A C9B 1.3900 . ?
N13A C16B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B O1_5 1.393(18) . ?
C12B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C16B N14A 1.3900 . ?
N14A C15B 1.3900 . ?
C15B N15A 1.332(18) . ?
C15B C14B 1.3900 . ?
C14B C13B 1.3900 . ?
C14B H14B 0.9500 . ?
C13B H13B 0.9500 . ?
N16A N17A 1.33(2) . ?
N16A C17B 1.33(2) . ?
N17A C20B 1.34(2) . ?
N18A C21B 1.33(3) 10_654 ?
N18A C21B 1.33(3) . ?
C17B C18B 1.47(3) . ?
C18B C19B 1.33(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.38(3) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.48(3) . ?
C21B C22B 1.39(3) . ?
C22B C23B 1.34(3) . ?
C22B H22B 0.9500 . ?
C23B C22B 1.34(3) 10_654 ?
C23B H23B 0.9500 . ?
CA1 O3W 2.344(13) 10_654 ?
CA1 O3W 2.344(13) . ?
CA1 O1W 2.378(19) . ?
CA1 O2W 2.413(12) 10_654 ?
CA1 O2W 2.413(12) . ?
CA1 O4W 2.50(3) 10_654 ?
CA1 O4W 2.50(3) . ?
O1_1 C1_1 1.4070(15) . ?
C1_1 C2_1 1.5031(15) . ?
C2_1 C3_1 1.5099(15) . ?
C2_1 C4_1 1.5100(15) . ?
O1_2 C1_2 1.4072(15) . ?
C1_2 C2_2 1.5031(15) . ?
C2_2 C3_2 1.5099(15) . ?
C2_2 C4_2 1.5100(15) . ?
O1_3 C1_3 1.4070(15) . ?
C1_3 C2_3 1.5030(15) . ?
C2_3 C4_3 1.5101(15) . ?
C2_3 C3_3 1.5101(16) . ?
O1_4 C1_4 1.4071(15) . ?
C1_4 C2_4 1.5031(15) . ?
C2_4 C4_4 1.5100(15) . ?
C2_4 C3_4 1.5101(16) . ?
O1_5 C1_5 1.4071(15) . ?
C1_5 C2_5 1.5030(15) . ?
C2_5 C3_5 1.5101(16) . ?
C2_5 C4_5 1.5102(15) . ?

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
C2A C1A C9A 120.0 . . ?
C2A C1A N1A 116.6(12) . . ?
C9A C1A N1A 123.2(12) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C9A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C9A C5A C6A 120.0 . . ?
N2A C9A C5A 120.0 . . ?
N2A C9A C1A 120.0 . . ?
C5A C9A C1A 120.0 . . ?
C8A N2A C9A 120.0 . . ?
N2A C8A C7A 120.0 . . ?
N2A C8A C10A 116.3(11) . . ?
C7A C8A C10A 123.7(11) . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
O1_1 C6A C7A 122.3(9) . . ?
O1_1 C6A C5A 117.7(9) . . ?
C7A C6A C5A 120.0 . . ?
O3A C10A N3A 125(2) . . ?
O3A C10A C8A 119(2) . . ?
N3A C10A C8A 115.3(18) . . ?
C19A C11A C12A 120.2(19) . . ?
C19A C11A N3A 114.1(18) . . ?
C12A C11A N3A 126(2) . . ?
C13A C12A C11A 119(2) . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C14A C13A C12A 121(2) . . ?
C14A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C13A C14A C15A 123(2) . . ?
C13A C14A H14A 118.6 . . ?
C15A C14A H14A 118.6 . . ?
C16A C15A C14A 126.1(19) . . ?
C16A C15A C19A 117.1(19) . . ?
C14A C15A C19A 117(2) . . ?
C17A C16A O1_2 125(2) . . ?
C17A C16A C15A 122.2(18) . . ?
O1_2 C16A C15A 112(2) . . ?
C16A C17A C18A 120(2) . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A H17A 120.1 . . ?
N4A C18A C17A 120.0(19) . . ?
N4A C18A C20A 118.5(17) . . ?
C17A C18A C20A 122(2) . . ?
N4A C19A C11A 117.9(17) . . ?
N4A C19A C15A 122.8(18) . . ?
C11A C19A C15A 119.3(19) . . ?
O4A C20A N5A 125(2) . . ?
O4A C20A C18A 119.7(19) . . ?
N5A C20A C18A 115(2) . . ?
C22A C21A C29A 120.0 . . ?
C22A C21A N5A 123.8(9) . . ?
C29A C21A N5A 115.6(9) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C29A C25A C24A 120.0 . . ?
C29A C25A C26A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C25A C29A N6A 120.0 . . ?
C25A C29A C21A 120.0 . . ?
N6A C29A C21A 120.0 . . ?
C28A N6A C29A 120.0 . . ?
C30A C28A N6A 120.1(17) . . ?
C30A C28A C27A 119.7(17) . . ?
N6A C28A C27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
O1_3 C26A C27A 119.0(16) . . ?
O1_3 C26A C25A 120.9(16) . . ?
C27A C26A C25A 120.0 . . ?
O5A C30A C28A 124(4) . . ?
O5A C30A N7A 123(4) . . ?
C28A C30A N7A 113(2) . . ?
O6A C36A N9A 138(3) . . ?
O6A C36A C1B 105(3) . . ?
N9A C36A C1B 117(2) . . ?
O7A C37A N12A 129(2) . . ?
O7A C37A C9B 116(3) . . ?
N12A C37A C9B 115(2) . . ?
O8A C38A N15A 128(2) . . ?
O8A C38A C17B 123(2) . . ?
N15A C38A C17B 109.4(18) . . ?
O2A N1A O1A 124(2) . . ?
O2A N1A C1A 120.1(19) . . ?
O1A N1A C1A 116(2) . . ?
C10A N3A C11A 127.7(19) . . ?
C19A N4A C18A 118.0(16) . . ?
C20A N5A C21A 125.2(17) . . ?
C31A N7A C30A 126(2) . . ?
C31A N8A C35A 120.0 . . ?
N7A C31A N8A 109.9(17) . . ?
N7A C31A C32A 130.1(17) . . ?
N8A C31A C32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
N9A C35A C34A 131.7(18) . . ?
N9A C35A N8A 108.3(18) . . ?
C34A C35A N8A 120.0 . . ?
C36A N9A C35A 121(2) . . ?
C1B N10A C8B 120.0 . . ?
C2B C1B N10A 120.0 . . ?
C2B C1B C36A 129.2(14) . . ?
N10A C1B C36A 110.6(14) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B O1_4 116.3(16) . . ?
C2B C3B O1_4 120.2(16) . . ?
C8B C4B C3B 120.0 . . ?
C8B C4B C5B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C4B C8B N11A 120.0 . . ?
C4B C8B N10A 120.0 . . ?
N11A C8B N10A 120.0 . . ?
C8B N11A C7B 120.0 . . ?
N12A C7B C6B 134.9(14) . . ?
N12A C7B N11A 104.9(14) . . ?
C6B C7B N11A 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C7B N12A C37A 120(2) . . ?
C9B N13A C16B 120.0 . . ?
N13A C9B C10B 120.0 . . ?
N13A C9B C37A 111.2(16) . . ?
C10B C9B C37A 128.8(16) . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B O1_5 117.6(9) . . ?
C10B C11B O1_5 122.1(9) . . ?
C11B C12B C16B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C16B C12B C13B 120.0 . . ?
C12B C16B N14A 120.0 . . ?
C12B C16B N13A 120.0 . . ?
N14A C16B N13A 120.0 . . ?
C15B N14A C16B 120.0 . . ?
N15A C15B N14A 108.8(9) . . ?
N15A C15B C14B 131.2(9) . . ?
N14A C15B C14B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B N15A C38A 122.3(16) . . ?
N17A N16A C17B 123.0(16) . . ?
N16A N17A C20B 119.1(15) . . ?
C21B N18A C21B 122(3) 10_654 . ?
N16A C17B C18B 119.7(18) . . ?
N16A C17B C38A 119.5(19) . . ?
C18B C17B C38A 120.6(18) . . ?
C19B C18B C17B 114.2(19) . . ?
C19B C18B H18B 122.9 . . ?
C17B C18B H18B 122.9 . . ?
C18B C19B C20B 124(2) . . ?
C18B C19B H19B 118.1 . . ?
C20B C19B H19B 118.1 . . ?
N17A C20B C19B 120.0(19) . . ?
N17A C20B C21B 115.7(18) . . ?
C19B C20B C21B 124(2) . . ?
N18A C21B C22B 120(2) . . ?
N18A C21B C20B 119(2) . . ?
C22B C21B C20B 122(2) . . ?
C23B C22B C21B 117(2) . . ?
C23B C22B H22B 121.3 . . ?
C21B C22B H22B 121.3 . . ?
C22B C23B C22B 124(4) . 10_654 ?
C22B C23B H23B 118.2 . . ?
C22B C23B H23B 118.2 10_654 . ?
O3W CA1 O3W 177.7(11) 10_654 . ?
O3W CA1 O1W 91.1(5) 10_654 . ?
O3W CA1 O1W 91.1(5) . . ?
O3W CA1 O2W 99.3(5) 10_654 10_654 ?
O3W CA1 O2W 81.2(4) . 10_654 ?
O1W CA1 O2W 77.4(3) . 10_654 ?
O3W CA1 O2W 81.2(4) 10_654 . ?
O3W CA1 O2W 99.3(5) . . ?
O1W CA1 O2W 77.4(3) . . ?
O2W CA1 O2W 154.7(6) 10_654 . ?
O3W CA1 O4W 76.8(8) 10_654 10_654 ?
O3W CA1 O4W 101.4(8) . 10_654 ?
O1W CA1 O4W 138.0(7) . 10_654 ?
O2W CA1 O4W 65.5(7) 10_654 10_654 ?
O2W CA1 O4W 137.7(8) . 10_654 ?
O3W CA1 O4W 101.4(8) 10_654 . ?
O3W CA1 O4W 76.8(8) . . ?
O1W CA1 O4W 138.0(7) . . ?
O2W CA1 O4W 137.7(8) 10_654 . ?
O2W CA1 O4W 65.5(7) . . ?
O4W CA1 O4W 84.0(14) 10_654 . ?
C6A O1_1 C1_1 119.6(15) . . ?
O1_1 C1_1 C2_1 105.7(16) . . ?
C1_1 C2_1 C3_1 112(3) . . ?
C1_1 C2_1 C4_1 109.8(19) . . ?
C3_1 C2_1 C4_1 107(3) . . ?
C16A O1_2 C1_2 120.7(18) . . ?
O1_2 C1_2 C2_2 107.0(18) . . ?
C1_2 C2_2 C3_2 106(2) . . ?
C1_2 C2_2 C4_2 105(3) . . ?
C3_2 C2_2 C4_2 110(3) . . ?
C26A O1_3 C1_3 119(3) . . ?
O1_3 C1_3 C2_3 123(3) . . ?
C1_3 C2_3 C4_3 108(4) . . ?
C1_3 C2_3 C3_3 94(4) . . ?
C4_3 C2_3 C3_3 112(5) . . ?
C1_4 O1_4 C3B 117(3) . . ?
O1_4 C1_4 C2_4 98(3) . . ?
C1_4 C2_4 C4_4 109(4) . . ?
C1_4 C2_4 C3_4 124(4) . . ?
C4_4 C2_4 C3_4 123(4) . . ?
C11B O1_5 C1_5 114.5(19) . . ?
O1_5 C1_5 C2_5 105(2) . . ?
C1_5 C2_5 C3_5 115(4) . . ?
C1_5 C2_5 C4_5 98(3) . . ?
C3_5 C2_5 C4_5 116(3) . . ?

_refine_diff_density_max         0.805
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.113


_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_caps_Na
_database_code_depnum_ccdc_archive 'CCDC 1561023'
_audit_update_record             
;
2017-07-08 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C161 H151 N35 O26 Na1, 0.7(C1 F3 O3 S1), C6 H5 Cl, 4.17(C1 H1 Cl3),6(H2 O), 6.43(O)'
_chemical_formula_sum            
'C171.57 H172.15 Cl13.45 F2.10 N35 Na O40.53 S0.70'
_chemical_formula_weight         3934.93

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'
Na Na 0.1353 0.1239 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   20.5626(4)
_cell_length_b                   49.2607(11)
_cell_length_c                   22.2525(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.218(3)
_cell_angle_gamma                90
_cell_volume                     21749.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30011
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      54.92

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             8162
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.271
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            89947
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         50.434
_diffrn_reflns_theta_full        50.434
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             22533
_reflns_number_gt                18677
_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       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_cell_refinement       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction        'CrystalClear 2.1 b32, Rigaku 2014'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         22533
_refine_ls_number_parameters     2249
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.2100
_refine_ls_R_factor_gt           0.1971
_refine_ls_wR_factor_ref         0.4971
_refine_ls_wR_factor_gt          0.4819
_refine_ls_goodness_of_fit_ref   3.736
_refine_ls_restrained_S_all      3.735
_refine_ls_shift/su_max          0.008
_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
NA1 Na 0.72335(19) 0.63741(7) 0.42363(18) 0.0805(11) Uani 1 1 d . . . . .
C1A C 0.4103(3) 0.66050(13) 0.3851(3) 0.102(4) Uani 1 1 d G . . . .
C2A C 0.3858(3) 0.68678(13) 0.3855(5) 0.159(8) Uani 1 1 d G . . . .
H2A H 0.377854 0.697639 0.349003 0.191 Uiso 1 1 calc R U . . .
C3A C 0.3728(4) 0.69716(10) 0.4393(5) 0.184(11) Uani 1 1 d G . . . .
H3A H 0.356053 0.715121 0.439540 0.220 Uiso 1 1 calc R U . . .
C4A C 0.3844(3) 0.68127(12) 0.4926(5) 0.140(6) Uani 1 1 d G . . . .
H4A H 0.375527 0.688368 0.529403 0.168 Uiso 1 1 calc R U . . .
C5A C 0.4089(2) 0.65499(10) 0.4922(3) 0.101(4) Uani 1 1 d G . . . .
C9A C 0.42185(18) 0.64461(9) 0.4385(3) 0.085(3) Uani 1 1 d G . . . .
N2A N 0.4464(2) 0.61833(10) 0.4381(3) 0.084(3) Uani 1 1 d G . . . .
C8A C 0.4579(3) 0.60244(10) 0.4914(3) 0.077(3) Uani 1 1 d G . . . .
C7A C 0.4450(3) 0.61282(14) 0.5452(3) 0.091(3) Uani 1 1 d G . . . .
H7A H 0.452889 0.601962 0.581708 0.110 Uiso 1 1 calc R U . . .
C6A C 0.4205(3) 0.63910(15) 0.5456(3) 0.137(7) Uani 1 1 d G . . . .
C10A C 0.4851(5) 0.57658(19) 0.4857(5) 0.066(2) Uani 1 1 d . . . . .
C11A C 0.5205(4) 0.54752(18) 0.4058(4) 0.062(2) Uani 1 1 d . . . . .
C12A C 0.5194(4) 0.5227(2) 0.4367(5) 0.069(3) Uani 1 1 d . . . . .
H12A H 0.510658 0.521977 0.476491 0.083 Uiso 1 1 calc R U . . .
C13A C 0.5319(4) 0.4990(2) 0.4062(5) 0.078(3) Uani 1 1 d . . . . .
H13A H 0.531386 0.482039 0.426318 0.093 Uiso 1 1 calc R U . . .
C14A C 0.5457(4) 0.49926(18) 0.3448(5) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.551961 0.482614 0.325495 0.079 Uiso 1 1 calc R U . . .
C15A C 0.5499(4) 0.52439(17) 0.3138(4) 0.059(2) Uani 1 1 d . . . . .
C19A C 0.5394(4) 0.54886(16) 0.3450(4) 0.057(2) Uani 1 1 d . . . . .
N4A N 0.5428(3) 0.57351(14) 0.3174(4) 0.0608(18) Uani 1 1 d . . . . .
C18A C 0.5593(4) 0.57441(17) 0.2604(5) 0.064(2) Uani 1 1 d . . . . .
C17A C 0.5680(4) 0.55149(18) 0.2230(4) 0.060(2) Uani 1 1 d . . . . .
H17A H 0.576189 0.553335 0.183185 0.072 Uiso 1 1 calc R U . . .
C16A C 0.5633(4) 0.52673(19) 0.2501(5) 0.068(3) Uani 1 1 d . . . . .
C20A C 0.5672(4) 0.60199(19) 0.2289(3) 0.070(3) Uani 1 1 d D . . . .
C21A C 0.5621(4) 0.65031(18) 0.2515(5) 0.068(3) Uani 1 1 d . . . . .
C22A C 0.5606(5) 0.65939(19) 0.1878(5) 0.080(3) Uani 1 1 d . . . . .
H22A H 0.561372 0.646397 0.156470 0.097 Uiso 1 1 calc R U . . .
C23A C 0.5582(6) 0.6872(2) 0.1737(5) 0.086(3) Uani 1 1 d . . . . .
H23A H 0.558034 0.693209 0.133135 0.104 Uiso 1 1 calc R U . . .
C24A C 0.5559(5) 0.7058(2) 0.2201(6) 0.085(3) Uani 1 1 d . . . . .
H24A H 0.553906 0.724524 0.209636 0.102 Uiso 1 1 calc R U . . .
C25A C 0.5566(5) 0.69807(18) 0.2868(5) 0.073(3) Uani 1 1 d . . . . .
C26A C 0.5532(5) 0.71693(19) 0.3376(5) 0.076(3) Uani 1 1 d . . . . .
C27A C 0.5569(5) 0.7078(2) 0.4002(6) 0.083(3) Uani 1 1 d . . . . .
H27A H 0.554948 0.720691 0.431418 0.099 Uiso 1 1 calc R U . . .
C28A C 0.5634(5) 0.67920(17) 0.4157(4) 0.067(2) Uani 1 1 d D . . . .
C29A C 0.5616(4) 0.67031(19) 0.3039(5) 0.072(3) Uani 1 1 d . . . . .
C30A C 0.5667(5) 0.6720(2) 0.4819(4) 0.079(3) Uani 1 1 d D . . . .
C31A C 0.5885(4) 0.6350(2) 0.5692(4) 0.066(2) Uani 1 1 d . . . . .
C32A C 0.5806(5) 0.6503(2) 0.6249(5) 0.079(3) Uani 1 1 d . . . . .
H32A H 0.573688 0.669351 0.621723 0.095 Uiso 1 1 calc R U . . .
C33A C 0.5831(5) 0.6369(2) 0.6839(5) 0.075(3) Uani 1 1 d . . . . .
H33A H 0.578566 0.647195 0.718722 0.091 Uiso 1 1 calc R U . . .
C34A C 0.5917(5) 0.6102(2) 0.6883(5) 0.072(3) Uani 1 1 d . . . . .
H34A H 0.591601 0.600511 0.725246 0.086 Uiso 1 1 calc R U . . .
C35A C 0.6014(4) 0.5963(2) 0.6323(4) 0.067(3) Uani 1 1 d . . . . .
C36A C 0.6080(4) 0.5499(2) 0.6801(5) 0.068(3) Uani 1 1 d . . . . .
C37A C 0.6941(4) 0.44518(19) 0.4010(3) 0.067(2) Uani 1 1 d D . . . .
C38A C 0.7332(5) 0.5812(2) 0.1865(4) 0.070(3) Uani 1 1 d D . . . .
C39A C 0.7213(5) 0.68885(19) 0.6688(3) 0.081(3) Uani 1 1 d D . . . .
C40A C 0.7542(5) 0.5302(3) 0.7988(5) 0.085(3) Uani 1 1 d . . . . .
C41A C 0.8466(4) 0.48398(19) 0.4540(4) 0.077(3) Uani 1 1 d D . . . .
C42A C 0.8749(5) 0.61752(15) 0.3220(5) 0.090(3) Uani 1 1 d D . . . .
C52A C 0.8879(5) 0.6411(2) 0.6146(7) 0.096(4) Uani 1 1 d . . . . .
C53A C 0.9065(5) 0.6123(2) 0.6350(6) 0.087(3) Uani 1 1 d . . . . .
C54A C 0.9010(5) 0.6033(3) 0.6965(6) 0.089(3) Uani 1 1 d . . . . .
H54A H 0.886147 0.615438 0.723448 0.107 Uiso 1 1 calc R U . . .
C55A C 0.9182(5) 0.5765(3) 0.7142(5) 0.089(3) Uani 1 1 d . . . . .
C56A C 0.9397(5) 0.5599(3) 0.6689(6) 0.087(3) Uani 1 1 d . . . . .
C57A C 0.9540(5) 0.5322(3) 0.6809(6) 0.091(3) Uani 1 1 d . . . . .
H57A H 0.949530 0.523887 0.718196 0.109 Uiso 1 1 calc R U . . .
C58A C 0.9752(5) 0.5172(2) 0.6357(6) 0.089(3) Uani 1 1 d . . . . .
H58A H 0.983420 0.498356 0.642546 0.107 Uiso 1 1 calc R U . . .
C59A C 0.9854(5) 0.5293(2) 0.5785(6) 0.086(3) Uani 1 1 d . . . . .
H59A H 1.001243 0.518200 0.550352 0.103 Uiso 1 1 calc R U . . .
C60A C 0.9725(4) 0.5565(2) 0.5648(5) 0.082(3) Uani 1 1 d . . . . .
C61A C 0.9458(4) 0.5718(2) 0.6084(5) 0.076(3) Uani 1 1 d . . . . .
C62A C 1.0071(5) 0.5613(3) 0.4609(6) 0.097(4) Uani 1 1 d D . . . .
N34A N 1.0243(3) 0.60797(15) 0.4305(3) 0.106(3) Uani 1 1 d G U . . .
C63A C 1.0215(3) 0.58085(14) 0.4127(3) 0.094(3) Uani 1 1 d DG U . . .
C64A C 1.0269(3) 0.57384(15) 0.3537(4) 0.117(4) Uani 1 1 d G U . . .
H64A H 1.024910 0.555305 0.341519 0.140 Uiso 1 1 calc R U . . .
C65A C 1.0351(4) 0.5939(2) 0.3124(3) 0.136(4) Uani 1 1 d G U . . .
C66A C 1.0379(3) 0.62106(18) 0.3302(3) 0.140(4) Uani 1 1 d G U . . .
C71A C 1.0325(2) 0.62807(14) 0.3892(3) 0.121(4) Uani 1 1 d G U . . .
C70A C 1.0354(4) 0.65519(14) 0.4070(5) 0.130(4) Uani 1 1 d G U . . .
C69A C 1.0436(4) 0.67529(15) 0.3658(6) 0.172(6) Uani 1 1 d G U . . .
H69A H 1.045512 0.693820 0.377939 0.207 Uiso 1 1 calc R U . . .
C68A C 1.0489(4) 0.6683(2) 0.3068(6) 0.191(8) Uani 1 1 d G U . . .
H68A H 1.054544 0.682013 0.278593 0.229 Uiso 1 1 calc R U . . .
C67A C 1.0461(4) 0.6412(2) 0.2890(4) 0.188(7) Uani 1 1 d G U . . .
H67A H 1.049765 0.636365 0.248656 0.226 Uiso 1 1 calc R U . . .
N1A N 0.4106(5) 0.6512(3) 0.3156(8) 0.133(5) Uani 1 1 d . . . . .
N3A N 0.5023(3) 0.57206(14) 0.4290(3) 0.0608(18) Uani 1 1 d . . . . .
H3AA H 0.501519 0.586431 0.405376 0.073 Uiso 1 1 calc R U . . .
N5A N 0.5621(4) 0.62334(14) 0.2687(4) 0.0643(19) Uani 1 1 d . . . . .
H5A H 0.558800 0.619462 0.306420 0.077 Uiso 1 1 calc R U . . .
N6A N 0.5649(4) 0.66121(15) 0.3676(4) 0.072(2) Uani 1 1 d . . . . .
N7A N 0.5848(3) 0.64620(14) 0.5057(4) 0.067(2) Uani 1 1 d . . . . .
H7AA H 0.595753 0.634736 0.479644 0.080 Uiso 1 1 calc R U . . .
N8A N 0.6002(3) 0.60844(14) 0.5742(3) 0.0613(19) Uani 1 1 d . . . . .
N9A N 0.6135(3) 0.56802(15) 0.6325(4) 0.067(2) Uani 1 1 d . . . . .
H9A H 0.625358 0.561171 0.600373 0.080 Uiso 1 1 calc R U . . .
N10A N 0.6330(3) 0.51732(15) 0.6022(3) 0.0628(19) Uani 1 1 d . . . . .
C1B C 0.6198(4) 0.52051(18) 0.6604(5) 0.067(3) Uani 1 1 d . . . . .
C2B C 0.6166(4) 0.50007(19) 0.7060(4) 0.064(2) Uani 1 1 d . . . . .
H2B H 0.608150 0.504373 0.744926 0.077 Uiso 1 1 calc R U . . .
C3B C 0.6269(4) 0.4737(2) 0.6888(5) 0.069(3) Uani 1 1 d . . . . .
C4B C 0.6396(4) 0.46844(18) 0.6264(4) 0.063(2) Uani 1 1 d . . . . .
C8B C 0.6433(4) 0.49169(18) 0.5844(4) 0.058(2) Uani 1 1 d . . . . .
N11A N 0.6573(3) 0.48885(15) 0.5260(4) 0.0630(19) Uani 1 1 d . . . . .
C7B C 0.6662(4) 0.46460(18) 0.5049(4) 0.060(2) Uani 1 1 d . . . . .
C6B C 0.6626(4) 0.44065(18) 0.5408(5) 0.066(3) Uani 1 1 d . . . . .
H6B H 0.668447 0.423212 0.524724 0.079 Uiso 1 1 calc R U . . .
C5B C 0.6497(4) 0.44331(19) 0.6021(5) 0.067(3) Uani 1 1 d . . . . .
H5B H 0.648117 0.427427 0.625898 0.080 Uiso 1 1 calc R U . . .
N12A N 0.6804(4) 0.46494(15) 0.4426(4) 0.069(2) Uani 1 1 d . . . . .
H12B H 0.680122 0.481517 0.427800 0.083 Uiso 1 1 calc R U . . .
N13A N 0.7057(3) 0.48308(14) 0.3362(3) 0.0602(18) Uani 1 1 d . . . . .
C9B C 0.7071(4) 0.45576(19) 0.3420(3) 0.062(2) Uani 1 1 d D . . . .
C10B C 0.7209(5) 0.43862(19) 0.2920(5) 0.074(3) Uani 1 1 d . . . . .
H10B H 0.722332 0.419469 0.297276 0.089 Uiso 1 1 calc R U . . .
C11B C 0.7321(4) 0.44974(19) 0.2362(4) 0.067(3) Uani 1 1 d . . . . .
C12B C 0.7321(4) 0.47878(19) 0.2291(4) 0.063(2) Uani 1 1 d . . . . .
C16B C 0.7185(4) 0.49404(18) 0.2823(4) 0.060(2) Uani 1 1 d . . . . .
N14A N 0.7161(3) 0.52178(15) 0.2789(4) 0.0639(19) Uani 1 1 d . . . . .
C15B C 0.7277(4) 0.53414(18) 0.2273(4) 0.063(2) Uani 1 1 d . . . . .
C14B C 0.7422(5) 0.5205(2) 0.1724(4) 0.074(3) Uani 1 1 d . . . . .
H14B H 0.748913 0.530424 0.137941 0.089 Uiso 1 1 calc R U . . .
C13B C 0.7452(4) 0.49267(19) 0.1749(4) 0.068(2) Uani 1 1 d . . . . .
H13B H 0.755590 0.482567 0.142284 0.082 Uiso 1 1 calc R U . . .
N15A N 0.7246(4) 0.56241(14) 0.2313(3) 0.0633(19) Uani 1 1 d . . . . .
H15A H 0.716440 0.569096 0.265302 0.076 Uiso 1 1 calc R U . . .
N16A N 0.7218(4) 0.61218(15) 0.2749(4) 0.067(2) Uani 1 1 d . . . . .
N17A N 0.7185(4) 0.63669(15) 0.3012(3) 0.0651(19) Uani 1 1 d . . . . .
N18A N 0.7171(4) 0.68371(15) 0.3640(3) 0.0654(19) Uani 1 1 d . . . . .
N19A N 0.7250(4) 0.67859(15) 0.4961(4) 0.068(2) Uani 1 1 d . . . . .
N20A N 0.7275(4) 0.67450(16) 0.5607(4) 0.073(2) Uani 1 1 d . . . . .
N21A N 0.7435(5) 0.66227(19) 0.6888(4) 0.093(3) Uani 1 1 d . . . . .
H21A H 0.763455 0.653352 0.664354 0.111 Uiso 1 1 calc R U . . .
N22A N 0.7504(4) 0.6215(2) 0.7381(4) 0.089(3) Uani 1 1 d . . . . .
C30B C 0.7379(5) 0.6476(3) 0.7446(6) 0.088(3) Uani 1 1 d . . . . .
C31B C 0.7179(6) 0.6575(2) 0.8003(5) 0.089(3) Uani 1 1 d . . . . .
H31B H 0.711817 0.676385 0.805199 0.106 Uiso 1 1 calc R U . . .
C32B C 0.7082(5) 0.6398(3) 0.8449(5) 0.087(3) Uani 1 1 d . . . . .
H32B H 0.695960 0.646475 0.880436 0.104 Uiso 1 1 calc R U . . .
C33B C 0.7160(5) 0.6124(2) 0.8380(5) 0.078(3) Uani 1 1 d . . . . .
C37B C 0.7412(5) 0.6039(2) 0.7853(5) 0.085(3) Uani 1 1 d . . . . .
N23A N 0.7522(4) 0.5772(2) 0.7723(4) 0.084(2) Uani 1 1 d . . . . .
C36B C 0.7401(5) 0.5590(2) 0.8146(5) 0.079(3) Uani 1 1 d . . . . .
C35B C 0.7162(5) 0.5646(3) 0.8686(5) 0.083(3) Uani 1 1 d . . . . .
H35B H 0.708748 0.550294 0.894520 0.099 Uiso 1 1 calc R U . . .
C34B C 0.7044(5) 0.5914(3) 0.8821(6) 0.091(3) Uani 1 1 d . . . . .
N24A N 0.7746(4) 0.52801(17) 0.7456(4) 0.077(2) Uani 1 1 d . . . . .
H24B H 0.780697 0.543704 0.728993 0.093 Uiso 1 1 calc R U . . .
N26A N 0.8254(4) 0.49636(16) 0.5572(4) 0.076(2) Uani 1 1 d . . . . .
C44B C 0.8340(4) 0.4770(2) 0.5156(4) 0.076(3) Uani 1 1 d D . . . .
C43B C 0.8299(4) 0.44794(19) 0.5299(7) 0.085(3) Uani 1 1 d . . . . .
H43B H 0.835316 0.434132 0.501746 0.102 Uiso 1 1 calc R U . . .
C42B C 0.8171(5) 0.4417(2) 0.5899(7) 0.090(4) Uani 1 1 d . . . . .
C41B C 0.8093(5) 0.4622(2) 0.6362(6) 0.083(3) Uani 1 1 d . . . . .
C45B C 0.8125(4) 0.4898(2) 0.6161(5) 0.069(3) Uani 1 1 d . . . . .
N25A N 0.8017(4) 0.51044(17) 0.6540(4) 0.078(2) Uani 1 1 d . . . . .
C38B C 0.7875(5) 0.5056(2) 0.7123(5) 0.082(3) Uani 1 1 d . . . . .
C39B C 0.7855(5) 0.4782(3) 0.7350(6) 0.091(4) Uani 1 1 d . . . . .
H39B H 0.777503 0.474730 0.774467 0.110 Uiso 1 1 calc R U . . .
C40B C 0.7955(5) 0.4577(3) 0.6975(6) 0.087(3) Uani 1 1 d . . . . .
H40B H 0.793625 0.439521 0.711296 0.105 Uiso 1 1 calc R U . . .
N27A N 0.8519(4) 0.51147(16) 0.4433(4) 0.078(2) Uani 1 1 d . . . . .
H27B H 0.848823 0.522264 0.474005 0.093 Uiso 1 1 calc R U . . .
N28A N 0.8602(4) 0.55280(17) 0.3947(4) 0.071(2) Uani 1 1 d . . . . .
N29A N 0.8686(4) 0.59631(17) 0.3592(4) 0.071(2) Uani 1 1 d . . . . .
H29A H 0.863148 0.600703 0.395846 0.086 Uiso 1 1 calc R U . . .
N30A N 0.8777(3) 0.64565(8) 0.4162(3) 0.080(2) Uani 1 1 d G . . . .
C43A C 0.8774(3) 0.64456(12) 0.3537(3) 0.086(3) Uani 1 1 d DG . . . .
C44A C 0.8763(3) 0.66844(15) 0.3201(3) 0.120(5) Uani 1 1 d G . . . .
H44A H 0.876061 0.667695 0.277395 0.145 Uiso 1 1 calc R U . . .
C45A C 0.8754(3) 0.69339(12) 0.3490(3) 0.133(7) Uani 1 1 d G . . . .
C46A C 0.8757(2) 0.69448(8) 0.4115(3) 0.105(4) Uani 1 1 d G . . . .
C51A C 0.8769(2) 0.67061(9) 0.4451(3) 0.087(3) Uani 1 1 d G . . . .
C50A C 0.8772(3) 0.67169(13) 0.5076(3) 0.099(4) Uani 1 1 d G . . . .
C49A C 0.8763(4) 0.69665(16) 0.5365(4) 0.124(5) Uani 1 1 d G . . . .
H49A H 0.876527 0.697387 0.579218 0.148 Uiso 1 1 calc R U . . .
C48A C 0.8752(4) 0.72052(13) 0.5029(5) 0.134(6) Uani 1 1 d G . . . .
H48A H 0.874565 0.737576 0.522713 0.160 Uiso 1 1 calc R U . . .
C47A C 0.8749(3) 0.71944(9) 0.4405(4) 0.133(6) Uani 1 1 d G . . . .
H47A H 0.874054 0.735752 0.417511 0.160 Uiso 1 1 calc R U . . .
N31A N 0.8853(4) 0.64736(19) 0.5473(5) 0.093(3) Uani 1 1 d . . . . .
H31A H 0.889767 0.632574 0.526587 0.111 Uiso 1 1 calc R U . . .
N32A N 0.9289(4) 0.59748(19) 0.5916(4) 0.082(2) Uani 1 1 d . . . . .
N33A N 0.9863(4) 0.57106(18) 0.5120(4) 0.080(2) Uani 1 1 d . . . . .
H33B H 0.980562 0.588754 0.512542 0.096 Uiso 1 1 calc R U . . .
N35A N 1.0425(6) 0.6625(3) 0.4776(9) 0.154(6) Uani 1 1 d . . . . .
O1A O 0.4254(4) 0.6671(2) 0.2751(6) 0.139(4) Uani 1 1 d . . . . .
O2A O 0.3973(5) 0.6268(2) 0.2994(5) 0.127(3) Uani 1 1 d . . . . .
O3A O 0.4892(3) 0.56064(15) 0.5325(3) 0.0836(19) Uani 1 1 d . . . . .
O4A O 0.5796(4) 0.60341(13) 0.1769(3) 0.0812(18) Uani 1 1 d D . . . .
O5A O 0.5541(5) 0.68867(15) 0.5222(4) 0.109(3) Uani 1 1 d . . . . .
O6A O 0.5953(3) 0.55468(14) 0.7318(3) 0.0839(19) Uani 1 1 d . . . . .
O7A O 0.6939(3) 0.42032(14) 0.4146(3) 0.0800(18) Uani 1 1 d . . . . .
O8A O 0.7445(4) 0.57737(14) 0.1345(3) 0.090(2) Uani 1 1 d D . . . .
O9A O 0.7043(4) 0.70359(15) 0.7078(3) 0.096(2) Uani 1 1 d D . . . .
O10A O 0.7475(4) 0.51086(16) 0.8362(4) 0.098(2) Uani 1 1 d . . . . .
O11A O 0.8505(3) 0.46723(15) 0.4107(4) 0.096(2) Uani 1 1 d . . . . .
O12A O 0.8819(4) 0.61481(17) 0.2625(4) 0.105(2) Uani 1 1 d . . . . .
O13A O 0.8757(4) 0.65728(18) 0.6545(4) 0.111(3) Uani 1 1 d . . . . .
O14A O 1.0153(4) 0.53657(19) 0.4512(4) 0.103(2) Uani 1 1 d . . . . .
O15A O 1.0719(7) 0.6486(2) 0.5257(7) 0.160(4) Uani 1 1 d . . . . .
O16A O 1.0178(5) 0.6833(3) 0.4909(8) 0.189(6) Uani 1 1 d . . . . .
C17B C 0.7275(5) 0.61000(18) 0.2122(5) 0.068(3) Uani 1 1 d . . . . .
C18B C 0.7290(6) 0.6324(2) 0.1711(5) 0.083(3) Uani 1 1 d . . . . .
H18B H 0.732658 0.630162 0.129740 0.100 Uiso 1 1 calc R U . . .
C19B C 0.7247(6) 0.6580(2) 0.1980(5) 0.087(3) Uani 1 1 d . . . . .
H19B H 0.724549 0.674106 0.174606 0.105 Uiso 1 1 calc R U . . .
C20B C 0.7202(5) 0.65936(19) 0.2654(5) 0.073(3) Uani 1 1 d . . . . .
C21B C 0.7178(4) 0.68544(18) 0.3002(5) 0.066(3) Uani 1 1 d . . . . .
C22B C 0.7140(5) 0.70945(19) 0.2659(5) 0.076(3) Uani 1 1 d . . . . .
H22B H 0.712889 0.709685 0.223003 0.092 Uiso 1 1 calc R U . . .
C23B C 0.7119(5) 0.7333(2) 0.3004(5) 0.083(3) Uani 1 1 d . . . . .
H23B H 0.710205 0.750445 0.280559 0.099 Uiso 1 1 calc R U . . .
C24B C 0.7123(5) 0.7320(2) 0.3680(5) 0.079(3) Uani 1 1 d . . . . .
H24C H 0.711245 0.748530 0.389802 0.095 Uiso 1 1 calc R U . . .
C25B C 0.7142(4) 0.70685(18) 0.4010(3) 0.070(3) Uani 1 1 d D . . . .
C26B C 0.7150(4) 0.70367(17) 0.4683(3) 0.063(2) Uani 1 1 d D . . . .
C27B C 0.7075(6) 0.7255(2) 0.5105(5) 0.087(3) Uani 1 1 d . . . . .
H27C H 0.700870 0.743537 0.494769 0.105 Uiso 1 1 calc R U . . .
C28B C 0.7098(6) 0.7208(2) 0.5762(5) 0.083(3) Uani 1 1 d . . . . .
H28B H 0.703731 0.735744 0.601230 0.100 Uiso 1 1 calc R U . . .
C29B C 0.7205(5) 0.6952(2) 0.6026(3) 0.072(3) Uani 1 1 d D . . . .
C46B C 0.8620(5) 0.5252(2) 0.3869(5) 0.075(3) Uani 1 1 d . . . . .
C47B C 0.8745(5) 0.5133(2) 0.3342(5) 0.075(3) Uani 1 1 d . . . . .
H47B H 0.878146 0.494063 0.332655 0.091 Uiso 1 1 calc R U . . .
C48B C 0.8820(5) 0.5290(3) 0.2822(6) 0.093(4) Uani 1 1 d . . . . .
H48B H 0.888014 0.520156 0.246164 0.112 Uiso 1 1 calc R U . . .
C49B C 0.8804(5) 0.5577(3) 0.2846(6) 0.088(3) Uani 1 1 d . . . . .
H49B H 0.885317 0.569266 0.251875 0.106 Uiso 1 1 calc R U . . .
C50B C 0.8697(4) 0.5680(2) 0.3470(5) 0.069(3) Uani 1 1 d . . . . .
O2W O 0.7866(4) 0.59809(15) 0.4535(4) 0.098(2) Uani 1 1 d . . . . .
O1W O 0.6420(3) 0.60615(13) 0.4362(4) 0.088(2) Uani 1 1 d . . . . .
O4W O 0.7907(5) 0.5598(2) 0.5625(5) 0.150(4) Uani 1 1 d . . . . .
O5W O 0.6697(5) 0.55321(18) 0.4985(4) 0.117(3) Uani 1 1 d . . . . .
O3W O 0.7521(5) 0.6031(2) 0.6048(6) 0.164(4) Uani 1 1 d . . . . .
O6W O 0.6991(4) 0.55827(14) 0.3799(4) 0.096(2) Uani 1 1 d . . . . .
CL4 Cl 0.8953(2) 0.45959(10) 0.1900(2) 0.1558(16) Uani 1 1 d . . . . .
C2R C 0.9051(4) 0.4302(2) 0.2388(5) 0.112(4) Uani 1 1 d G U . . .
C3R C 0.8927(4) 0.4315(2) 0.2973(6) 0.110(4) Uani 1 1 d G U . . .
H3R H 0.878930 0.448184 0.311597 0.132 Uiso 1 1 calc R U . . .
C4R C 0.9006(5) 0.4086(3) 0.3347(4) 0.150(6) Uani 1 1 d G U . . .
H4R H 0.892194 0.409490 0.374653 0.180 Uiso 1 1 calc R U . . .
C5R C 0.9208(5) 0.3842(2) 0.3138(7) 0.146(6) Uani 1 1 d G U . . .
H5R H 0.926210 0.368481 0.339353 0.175 Uiso 1 1 calc R U . . .
C6R C 0.9332(5) 0.3828(2) 0.2553(7) 0.142(6) Uani 1 1 d G U . . .
H6R H 0.946962 0.366167 0.240998 0.171 Uiso 1 1 calc R U . . .
C7R C 0.9253(5) 0.4058(3) 0.2179(5) 0.136(5) Uani 1 1 d G U . . .
H7R H 0.933698 0.404861 0.177941 0.164 Uiso 1 1 calc R U . . .
S1C S 0.70761(18) 0.80271(6) 0.53120(15) 0.0703(11) Uani 0.702(5) 1 d . U P A 1
O3C O 0.6863(8) 0.7883(2) 0.4688(5) 0.123(5) Uani 0.702(5) 1 d . . P A 1
C1C C 0.7896(12) 0.8060(5) 0.5302(16) 0.144(9) Uani 0.702(5) 1 d . U P A 1
F1C F 0.8090(7) 0.7804(3) 0.5264(9) 0.185(6) Uani 0.702(5) 1 d . . P A 1
O1C O 0.7134(6) 0.78922(18) 0.5916(5) 0.096(3) Uani 0.702(5) 1 d . . P A 1
O2C O 0.6903(6) 0.8312(2) 0.5271(5) 0.098(3) Uani 0.702(5) 1 d . . P A 1
F2C F 0.8208(7) 0.8197(3) 0.5862(9) 0.163(6) Uani 0.702(5) 1 d . . P A 1
F3C F 0.7938(9) 0.8196(3) 0.4755(8) 0.176(6) Uani 0.702(5) 1 d . . P A 1
C1AA C 0.8682(4) 0.89374(19) 0.6037(4) 0.035(2) Uani 0.702(5) 1 d . . P A 1
CL1A Cl 0.8813(3) 0.92771(12) 0.6079(3) 0.1317(19) Uani 0.702(5) 1 d . . P A 1
CL2A Cl 0.8048(2) 0.88559(9) 0.5298(2) 0.1008(14) Uani 0.702(5) 1 d . . P A 1
CL3A Cl 0.9280(3) 0.87310(13) 0.6107(3) 0.156(3) Uani 0.702(5) 1 d . . P A 1
CL1B Cl 0.5658(3) 0.74477(8) 0.0626(2) 0.1526(16) Uani 1 1 d . . . . .
CL2B Cl 0.4982(3) 0.77566(8) 0.1389(2) 0.1572(17) Uani 1 1 d . . . . .
CL3B Cl 0.4359(3) 0.73981(10) 0.0331(3) 0.210(3) Uani 1 1 d . . . . .
C1BB C 0.4975(7) 0.7622(3) 0.0602(7) 0.125(5) Uani 1 1 d . . . . .
O1E O 0.8605(9) 0.8451(3) 0.4355(8) 0.056(5) Uiso 0.298(5) 1 d . . P A 2
O2E O 0.8240(11) 0.7938(4) 0.3675(10) 0.078(6) Uiso 0.298(5) 1 d . . P A 2
O1Z O 0.358(2) 0.7582(8) 0.286(2) 0.242(18) Uiso 0.52(3) 1 d . . P B 1
O2Z O 0.3782(15) 0.7232(6) 0.2033(14) 0.190(14) Uiso 0.52(3) 1 d . . P B 1
O1X O 0.4326(13) 0.6591(5) 1.0124(12) 0.206(6) Uiso 0.654(17) 1 d . U P C 1
O2X O 0.3955(15) 0.6512(5) 0.1071(12) 0.206(6) Uiso 0.654(17) 1 d . U P C 1
O3X O 0.6689(13) 0.3181(5) -0.0183(12) 0.206(6) Uiso 0.654(17) 1 d . U P C 1
O4X O 0.667(3) 0.3404(10) -0.086(2) 0.206(6) Uiso 0.346(17) 1 d . U P C 2
O3Z O 0.3556(19) 0.7681(7) 0.3455(18) 0.210(17) Uiso 0.48(3) 1 d . . P B 2
O4Z O 0.3819(18) 0.7420(8) 0.2471(17) 0.202(16) Uiso 0.48(3) 1 d . . P B 2
O3E O 0.8783(9) 0.8362(3) 0.6315(8) 0.054(5) Uiso 0.298(5) 1 d . . P A 2
O4E O 0.9847(9) 0.8644(3) 0.6012(8) 0.056(5) Uiso 0.298(5) 1 d . . P A 2
O5E O 0.9153(11) 0.7952(4) 0.4913(10) 0.081(6) Uiso 0.298(5) 1 d . . P A 2
O6E O 1.025(2) 0.8564(9) 0.426(2) 0.165(14) Uiso 0.298(5) 1 d . . P A 2
O1_1 O 0.4064(5) 0.64589(18) 0.6129(5) 0.127(3) Uani 1 1 d D . . . .
C1_1 C 0.4149(7) 0.6302(3) 0.6672(5) 0.122(5) Uani 1 1 d D . . . .
C2_1 C 0.3974(8) 0.6421(3) 0.7232(5) 0.144(5) Uiso 1 1 d D . . . .
C4_1 C 0.3262(8) 0.6525(5) 0.6996(13) 0.168(9) Uiso 0.718(9) 1 d D . P D 2
C3_1 C 0.4118(13) 0.6268(4) 0.7841(8) 0.194(8) Uiso 1 1 d D . . . .
O1_2 O 0.5690(3) 0.50247(12) 0.2191(3) 0.0692(16) Uani 1 1 d D . . . .
C1_2 C 0.5720(5) 0.50157(16) 0.1567(3) 0.087(3) Uani 1 1 d D . . . .
H1A_2 H 0.615044 0.509955 0.154358 0.104 Uiso 1 1 calc R U . . .
H1B_2 H 0.535137 0.513020 0.131765 0.104 Uiso 1 1 calc R U . . .
C2_2 C 0.5670(5) 0.47410(17) 0.1264(5) 0.119(5) Uani 1 1 d D . . . .
H2_2 H 0.603682 0.462925 0.153623 0.143 Uiso 1 1 calc R U . . .
C4_2 C 0.5018(7) 0.4625(4) 0.1343(10) 0.185(9) Uani 1 1 d D . . . .
H4A_2 H 0.494747 0.444340 0.115504 0.277 Uiso 1 1 calc R U . . .
H4B_2 H 0.504111 0.461167 0.178724 0.277 Uiso 1 1 calc R U . . .
H4C_2 H 0.464297 0.474317 0.113709 0.277 Uiso 1 1 calc R U . . .
C3_2 C 0.5752(8) 0.4711(3) 0.0612(6) 0.157(7) Uani 1 1 d D . . . .
H3A_2 H 0.570402 0.451901 0.049004 0.235 Uiso 1 1 calc R U . . .
H3B_2 H 0.540511 0.481767 0.032231 0.235 Uiso 1 1 calc R U . . .
H3C_2 H 0.619898 0.477548 0.060106 0.235 Uiso 1 1 calc R U . . .
O1_3 O 0.5475(4) 0.74331(12) 0.3195(3) 0.091(2) Uani 1 1 d D . . . .
C1_3 C 0.5434(7) 0.76258(14) 0.3650(4) 0.108(4) Uani 1 1 d D . . . .
H1A_3 H 0.585365 0.762069 0.399250 0.130 Uiso 1 1 calc R U . . .
H1B_3 H 0.505337 0.757934 0.382599 0.130 Uiso 1 1 calc R U . . .
C2_3 C 0.5334(6) 0.79069(16) 0.3379(5) 0.125(5) Uani 1 1 d D . . . .
H2_3 H 0.491513 0.790445 0.302728 0.150 Uiso 1 1 calc R U . . .
C4_3 C 0.5232(11) 0.8113(3) 0.3849(8) 0.188(9) Uani 1 1 d D . . . .
H4A_3 H 0.516860 0.829309 0.365654 0.282 Uiso 1 1 calc R U . . .
H4B_3 H 0.483286 0.806384 0.398747 0.282 Uiso 1 1 calc R U . . .
H4C_3 H 0.562892 0.811468 0.420723 0.282 Uiso 1 1 calc R U . . .
C3_3 C 0.5916(7) 0.7975(3) 0.3110(7) 0.134(5) Uani 1 1 d D . . . .
H3A_3 H 0.585403 0.815849 0.293181 0.200 Uiso 1 1 calc R U . . .
H3B_3 H 0.633841 0.796775 0.343967 0.200 Uiso 1 1 calc R U . . .
H3C_3 H 0.593298 0.784421 0.278301 0.200 Uiso 1 1 calc R U . . .
O1_4 O 0.6247(3) 0.45174(12) 0.7284(3) 0.0751(17) Uani 1 1 d D . . . .
C1_4 C 0.6146(5) 0.45396(17) 0.7884(3) 0.085(3) Uani 1 1 d D . . . .
H1A_4 H 0.570554 0.463014 0.783876 0.102 Uiso 1 1 calc R U . . .
H1B_4 H 0.649538 0.466414 0.812617 0.102 Uiso 1 1 calc R U . . .
C2_4 C 0.6153(4) 0.42900(18) 0.8274(4) 0.103(4) Uani 1 1 d D . . . .
H2_4 H 0.583701 0.415456 0.801612 0.123 Uiso 1 1 calc R U . . .
C4_4 C 0.5984(7) 0.4315(3) 0.8892(5) 0.123(5) Uani 1 1 d D . . . .
H4A_4 H 0.601008 0.413621 0.908898 0.184 Uiso 1 1 calc R U . . .
H4B_4 H 0.630532 0.443852 0.916375 0.184 Uiso 1 1 calc R U . . .
H4C_4 H 0.552642 0.438770 0.882580 0.184 Uiso 1 1 calc R U . . .
C3_4 C 0.6859(5) 0.4178(3) 0.8397(7) 0.134(5) Uani 1 1 d D . . . .
H3A_4 H 0.689613 0.401327 0.865135 0.201 Uiso 1 1 calc R U . . .
H3B_4 H 0.695663 0.413360 0.800019 0.201 Uiso 1 1 calc R U . . .
H3C_4 H 0.718158 0.431361 0.861882 0.201 Uiso 1 1 calc R U . . .
O1_5 O 0.7441(3) 0.43606(10) 0.1837(3) 0.0750(18) Uani 1 1 d D . . . .
C1_5 C 0.7458(5) 0.40750(10) 0.1840(4) 0.083(3) Uani 1 1 d D . . . .
H1A_5 H 0.703617 0.400424 0.191515 0.099 Uiso 1 1 calc R U . . .
H1B_5 H 0.783895 0.401194 0.218341 0.099 Uiso 1 1 calc R U . . .
C2_5 C 0.7537(6) 0.39648(16) 0.1233(3) 0.095(3) Uani 1 1 d D . . . .
H2_5 H 0.797437 0.404102 0.119231 0.113 Uiso 1 1 calc R U . . .
C4_5 C 0.7030(7) 0.4041(3) 0.0633(5) 0.121(5) Uani 1 1 d D . . . .
H4A_5 H 0.715033 0.395378 0.028181 0.181 Uiso 1 1 calc R U . . .
H4B_5 H 0.657982 0.398125 0.064814 0.181 Uiso 1 1 calc R U . . .
H4C_5 H 0.702902 0.423890 0.057969 0.181 Uiso 1 1 calc R U . . .
C3_5 C 0.7640(9) 0.36611(16) 0.1262(6) 0.123(5) Uani 1 1 d D . . . .
H3A_5 H 0.768965 0.359570 0.086020 0.185 Uiso 1 1 calc R U . . .
H3B_5 H 0.804787 0.361728 0.158966 0.185 Uiso 1 1 calc R U . . .
H3C_5 H 0.725014 0.357318 0.135454 0.185 Uiso 1 1 calc R U . . .
O1_6 O 0.6773(4) 0.60023(16) 0.9299(3) 0.094(2) Uani 1 1 d D . . . .
C1_6 C 0.6528(6) 0.5808(2) 0.9648(5) 0.111(4) Uani 1 1 d D . . . .
H1A_6 H 0.691424 0.570467 0.990603 0.133 Uiso 1 1 calc R U . . .
H1B_6 H 0.623735 0.567813 0.935711 0.133 Uiso 1 1 calc R U . . .
C2_6 C 0.6132(6) 0.5925(2) 1.0065(5) 0.114(4) Uani 1 1 d D . . . .
H2_6 H 0.645356 0.604088 1.037677 0.136 Uiso 1 1 calc R U . . .
C4_6 C 0.5656(7) 0.6118(3) 0.9636(7) 0.140(6) Uani 1 1 d D . . . .
H4A_6 H 0.536907 0.620764 0.986464 0.210 Uiso 1 1 calc R U . . .
H4B_6 H 0.591704 0.625519 0.948045 0.210 Uiso 1 1 calc R U . . .
H4C_6 H 0.537462 0.601653 0.928444 0.210 Uiso 1 1 calc R U . . .
C3_6 C 0.5899(9) 0.5705(3) 1.0432(6) 0.141(6) Uani 1 1 d D . . . .
H3A_6 H 0.564300 0.578568 1.070023 0.212 Uiso 1 1 calc R U . . .
H3B_6 H 0.561211 0.557638 1.014340 0.212 Uiso 1 1 calc R U . . .
H3C_6 H 0.629203 0.560858 1.068856 0.212 Uiso 1 1 calc R U . . .
O1_7 O 0.8125(3) 0.41583(15) 0.6107(4) 0.106(3) Uani 1 1 d D . . . .
C1_7 C 0.8078(6) 0.39528(17) 0.5658(5) 0.128(6) Uani 1 1 d D . . . .
H1A_7 H 0.850908 0.393899 0.554001 0.154 Uiso 1 1 calc R U . . .
H1B_7 H 0.771709 0.399733 0.528001 0.154 Uiso 1 1 calc R U . . .
C2_7 C 0.7925(7) 0.3687(2) 0.5924(6) 0.142(5) Uiso 1 1 d D . . . .
H2_7 H 0.833304 0.363007 0.625482 0.170 Uiso 1 1 calc R U . . .
C4_7 C 0.7345(7) 0.3715(4) 0.6218(7) 0.144(5) Uiso 1 1 d D . . . .
H4A_7 H 0.725627 0.353921 0.638685 0.215 Uiso 1 1 calc R U . . .
H4B_7 H 0.745919 0.384903 0.655461 0.215 Uiso 1 1 calc R U . . .
H4C_7 H 0.694169 0.377481 0.590250 0.215 Uiso 1 1 calc R U . . .
C3_7 C 0.7799(14) 0.3479(4) 0.5408(9) 0.214(10) Uiso 1 1 d D . . . .
H3A_7 H 0.769703 0.330354 0.556759 0.321 Uiso 1 1 calc R U . . .
H3B_7 H 0.741606 0.353737 0.506759 0.321 Uiso 1 1 calc R U . . .
H3C_7 H 0.820092 0.346256 0.525230 0.321 Uiso 1 1 calc R U . . .
O1_8 O 0.8797(4) 0.71605(17) 0.3035(5) 0.139(4) Uani 1 1 d D . . . .
C1_8 C 0.8871(10) 0.7153(3) 0.2423(6) 0.149(6) Uiso 1 1 d D . . . .
C2_8 C 0.8977(8) 0.7421(3) 0.2140(9) 0.174(7) Uiso 1 1 d D . . . .
C4_8 C 0.9624(11) 0.7519(6) 0.2580(12) 0.251(13) Uiso 1 1 d D . . . .
C3_8 C 0.8423(9) 0.7614(4) 0.2187(10) 0.181(7) Uiso 1 1 d D . . . .
O1_9 O 0.9156(4) 0.56461(17) 0.7727(4) 0.103(2) Uani 1 1 d D . . . .
C1_9 C 0.9107(6) 0.5793(2) 0.8256(4) 0.124(5) Uani 1 1 d D . . . .
H1A_9 H 0.866662 0.588689 0.814767 0.148 Uiso 1 1 calc R U . . .
H1B_9 H 0.945933 0.593514 0.833303 0.148 Uiso 1 1 calc R U . . .
C2_9 C 0.9169(8) 0.5647(3) 0.8862(5) 0.180(8) Uani 1 1 d D U . . .
H2_9 H 0.882588 0.549858 0.875807 0.216 Uiso 1 1 calc R U . . .
C3_9 C 0.9836(9) 0.5502(5) 0.9076(9) 0.227(12) Uani 1 1 d D U . . .
H3A_9 H 0.986103 0.540911 0.947151 0.341 Uiso 1 1 calc R U . . .
H3B_9 H 0.987647 0.536828 0.876191 0.341 Uiso 1 1 calc R U . . .
H3C_9 H 1.020389 0.563390 0.913499 0.341 Uiso 1 1 calc R U . . .
C4_9 C 0.9021(13) 0.5792(5) 0.9410(7) 0.225(11) Uani 1 1 d D U . . .
H4A_9 H 0.908651 0.566577 0.976255 0.337 Uiso 1 1 calc R U . . .
H4B_9 H 0.932632 0.594652 0.952879 0.337 Uiso 1 1 calc R U . . .
H4C_9 H 0.855345 0.585595 0.929553 0.337 Uiso 1 1 calc R U . . .
O1_10 O 1.0426(5) 0.5868(3) 0.2425(5) 0.166(5) Uani 1 1 d D . . . .
C1_10 C 1.0362(10) 0.5602(3) 0.2183(6) 0.150(6) Uiso 1 1 d D . . . .
H1A_10 H 0.993151 0.552414 0.222040 0.180 Uiso 1 1 calc R U . . .
H1B_10 H 1.073274 0.548944 0.243470 0.180 Uiso 1 1 calc R U . . .
C2_10 C 1.0380(10) 0.5591(4) 0.1512(7) 0.190(8) Uiso 1 1 d D . . . .
H2_10 H 0.997443 0.568857 0.125842 0.228 Uiso 1 1 calc R U . . .
C3_10 C 1.0372(16) 0.5307(4) 0.1257(12) 0.243(12) Uiso 1 1 d D . . . .
H3A_10 H 1.038420 0.531502 0.081981 0.365 Uiso 1 1 calc R U . . .
H3B_10 H 1.076536 0.520641 0.149869 0.365 Uiso 1 1 calc R U . . .
H3C_10 H 0.995925 0.521375 0.128541 0.365 Uiso 1 1 calc R U . . .
C4_10 C 1.0996(10) 0.5719(5) 0.1380(11) 0.217(10) Uiso 1 1 d D . . . .
H4A_10 H 1.096812 0.570248 0.093495 0.325 Uiso 1 1 calc R U . . .
H4B_10 H 1.101798 0.591086 0.149698 0.325 Uiso 1 1 calc R U . . .
H4C_10 H 1.140151 0.562544 0.162213 0.325 Uiso 1 1 calc R U . . .
C1R_11 C 0.7916(8) 0.4911(3) 0.9726(7) 0.110(5) Uani 0.748(12) 1 d D . P E 1
CL1_11 Cl 0.7130(4) 0.49612(18) 0.9865(4) 0.247(4) Uani 0.748(12) 1 d D . P E 1
CL2_11 Cl 0.8043(5) 0.46115(14) 1.0077(4) 0.247(4) Uani 0.748(12) 1 d D . P E 1
CL3_11 Cl 0.8332(5) 0.51013(16) 1.0292(4) 0.247(4) Uani 0.748(12) 1 d D . P E 1
O111_11 O 0.8084(9) 0.5243(3) 1.0228(8) 0.034(5) Uiso 0.252(12) 1 d . . P E 2
C1R_12 C 0.1810(14) 0.6570(5) 0.6267(14) 0.20(3) Uiso 0.282(9) 1 d D . P D 1
CL1_12 Cl 0.2329(6) 0.6310(2) 0.6130(5) 0.107(4) Uiso 0.282(9) 1 d D . P D 1
CL2_12 Cl 0.2292(18) 0.6814(2) 0.6001(9) 0.267(14) Uiso 0.282(9) 1 d D . P D 1
CL3_12 Cl 0.2291(18) 0.6609(4) 0.7028(7) 0.281(16) Uiso 0.282(9) 1 d D . P D 1
CL1_13 Cl 0.1530(6) 0.6884(4) 0.6820(12) 0.463(15) Uiso 0.718(9) 1 d D . P D 2
CL2_13 Cl 0.0307(6) 0.6886(3) 0.6794(6) 0.258(5) Uiso 0.718(9) 1 d D . P D 2
CL3_13 Cl 0.0823(11) 0.7293(3) 0.6429(13) 0.544(19) Uiso 0.718(9) 1 d D . P D 2
C1R_13 C 0.0763(13) 0.6944(6) 0.6259(11) 0.34(3) Uiso 0.718(9) 1 d D . P D 2
C1R_14 C 0.8882(9) 0.8330(4) 0.3105(8) 0.134(7) Uiso 0.702(5) 1 d D . P A 1
CL1_14 Cl 0.9698(7) 0.8282(3) 0.3261(8) 0.348(9) Uiso 0.702(5) 1 d D . P A 1
CL2_14 Cl 0.8698(8) 0.8033(3) 0.3423(9) 0.389(10) Uiso 0.702(5) 1 d D . P A 1
CL3_14 Cl 0.8928(9) 0.8510(3) 0.3807(8) 0.371(10) Uiso 0.702(5) 1 d D . P A 1


_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
NA1 O2W 2.330(8) . ?
NA1 O1W 2.344(8) . ?
NA1 N19A 2.586(8) . ?
NA1 N18A 2.625(8) . ?
NA1 N17A 2.701(8) . ?
C1A C2A 1.3900 . ?
C1A C9A 1.3900 . ?
C1A N1A 1.614(19) . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C9A N2A 1.3900 . ?
N2A C8A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A C10A 1.410(11) . ?
C7A C6A 1.3900 . ?
C7A H7A 0.9500 . ?
C6A O1_1 1.632(11) . ?
C10A O3A 1.290(11) . ?
C10A N3A 1.414(12) . ?
C11A N3A 1.403(12) . ?
C11A C12A 1.405(13) . ?
C11A C19A 1.503(13) . ?
C12A C13A 1.408(14) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.466(14) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.431(12) . ?
C14A H14A 0.9500 . ?
C15A C19A 1.436(12) . ?
C15A C16A 1.518(14) . ?
C19A N4A 1.371(11) . ?
N4A C18A 1.397(12) . ?
C18A C17A 1.441(13) . ?
C18A C20A 1.557(13) . ?
C17A C16A 1.374(13) . ?
C17A H17A 0.9500 . ?
C16A O1_2 1.400(11) . ?
C20A O4A 1.252(2) . ?
C20A N5A 1.396(11) . ?
C21A N5A 1.383(11) . ?
C21A C22A 1.478(14) . ?
C21A C29A 1.530(15) . ?
C22A C23A 1.403(14) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.389(16) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.530(15) . ?
C24A H24A 0.9500 . ?
C25A C29A 1.416(13) . ?
C25A C26A 1.478(15) . ?
C26A O1_3 1.357(12) . ?
C26A C27A 1.447(15) . ?
C27A C28A 1.448(14) . ?
C27A H27A 0.9500 . ?
C28A N6A 1.395(12) . ?
C28A C30A 1.5005(11) . ?
C29A N6A 1.471(13) . ?
C30A O5A 1.291(12) . ?
C30A N7A 1.390(12) . ?
C31A N8A 1.329(11) . ?
C31A C32A 1.497(14) . ?
C31A N7A 1.500(12) . ?
C32A C33A 1.457(15) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.331(14) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.480(14) . ?
C34A H34A 0.9500 . ?
C35A N9A 1.415(12) . ?
C35A N8A 1.420(12) . ?
C36A O6A 1.265(12) . ?
C36A N9A 1.412(13) . ?
C36A C1B 1.552(14) . ?
C37A O7A 1.261(10) . ?
C37A N12A 1.421(12) . ?
C37A C9B 1.5003(11) . ?
C38A O8A 1.252(2) . ?
C38A N15A 1.407(11) . ?
C38A C17B 1.543(13) . ?
C39A O9A 1.251(2) . ?
C39A N21A 1.419(12) . ?
C39A C29B 1.5005(11) . ?
C40A O10A 1.296(13) . ?
C40A N24A 1.360(14) . ?
C40A C36B 1.507(16) . ?
C41A O11A 1.287(11) . ?
C41A N27A 1.384(12) . ?
C41A C44B 1.5003(11) . ?
C42A N29A 1.359(14) . ?
C42A O12A 1.377(13) . ?
C42A C43A 1.501(2) . ?
C52A O13A 1.267(14) . ?
C52A C53A 1.507(17) . ?
C52A N31A 1.515(17) . ?
C53A N32A 1.385(14) . ?
C53A C54A 1.470(17) . ?
C54A C55A 1.397(16) . ?
C54A H54A 0.9500 . ?
C55A O1_9 1.442(15) . ?
C55A C56A 1.456(16) . ?
C56A C57A 1.409(16) . ?
C56A C61A 1.503(16) . ?
C57A C58A 1.405(17) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.470(17) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.383(15) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.446(15) . ?
C60A N33A 1.468(15) . ?
C61A N32A 1.338(13) . ?
C62A O14A 1.258(14) . ?
C62A N33A 1.401(15) . ?
C62A C63A 1.526(12) . ?
N34A C63A 1.3900 . ?
N34A C71A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A C66A 1.3900 . ?
C65A O1_10 1.643(13) . ?
C66A C71A 1.3900 . ?
C66A C67A 1.3900 . ?
C71A C70A 1.3900 . ?
C70A C69A 1.3900 . ?
C70A N35A 1.58(2) . ?
C69A C68A 1.3900 . ?
C69A H69A 0.9500 . ?
C68A C67A 1.3900 . ?
C68A H68A 0.9500 . ?
C67A H67A 0.9500 . ?
N1A O2A 1.263(14) . ?
N1A O1A 1.292(15) . ?
N3A H3AA 0.8800 . ?
N5A H5A 0.8800 . ?
N7A H7AA 0.8800 . ?
N9A H9A 0.8800 . ?
N10A C8B 1.356(11) . ?
N10A C1B 1.401(12) . ?
C1B C2B 1.444(13) . ?
C2B C3B 1.386(13) . ?
C2B H2B 0.9500 . ?
C3B O1_4 1.404(11) . ?
C3B C4B 1.502(14) . ?
C4B C5B 1.388(13) . ?
C4B C8B 1.492(13) . ?
C8B N11A 1.410(12) . ?
N11A C7B 1.314(11) . ?
C7B C6B 1.437(13) . ?
C7B N12A 1.491(12) . ?
C6B C5B 1.463(14) . ?
C6B H6B 0.9500 . ?
C5B H5B 0.9500 . ?
N12A H12B 0.8800 . ?
N13A C9B 1.351(11) . ?
N13A C16B 1.401(12) . ?
C9B C10B 1.482(14) . ?
C10B C11B 1.432(14) . ?
C10B H10B 0.9500 . ?
C11B O1_5 1.425(12) . ?
C11B C12B 1.439(13) . ?
C12B C13B 1.470(14) . ?
C12B C16B 1.490(13) . ?
C16B N14A 1.368(11) . ?
N14A C15B 1.375(12) . ?
C15B N15A 1.398(11) . ?
C15B C14B 1.490(14) . ?
C14B C13B 1.373(13) . ?
C14B H14B 0.9500 . ?
C13B H13B 0.9500 . ?
N15A H15A 0.8800 . ?
N16A N17A 1.351(10) . ?
N16A C17B 1.434(12) . ?
N17A C20B 1.377(12) . ?
N18A C25B 1.417(11) . ?
N18A C21B 1.426(12) . ?
N19A C26B 1.374(11) . ?
N19A N20A 1.439(11) . ?
N20A C29B 1.412(12) . ?
N21A C30B 1.467(14) . ?
N21A H21A 0.8800 . ?
N22A C30B 1.323(15) . ?
N22A C37B 1.414(14) . ?
C30B C31B 1.488(17) . ?
C31B C32B 1.375(15) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.371(16) . ?
C32B H32B 0.9500 . ?
C33B C37B 1.462(16) . ?
C33B C34B 1.489(16) . ?
C37B N23A 1.378(15) . ?
N23A C36B 1.371(13) . ?
C36B C35B 1.438(16) . ?
C35B C34B 1.389(16) . ?
C35B H35B 0.9500 . ?
C34B O1_6 1.392(15) . ?
N24A C38B 1.394(15) . ?
N24A H24B 0.8800 . ?
N26A C44B 1.371(13) . ?
N26A C45B 1.440(13) . ?
C44B C43B 1.475(14) . ?
C43B C42B 1.462(17) . ?
C43B H43B 0.9500 . ?
C42B O1_7 1.366(13) . ?
C42B C41B 1.482(18) . ?
C41B C45B 1.439(14) . ?
C41B C40B 1.479(17) . ?
C45B N25A 1.375(14) . ?
N25A C38B 1.423(14) . ?
C38B C39B 1.442(15) . ?
C39B C40B 1.364(17) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
N27A C46B 1.488(14) . ?
N27A H27B 0.8800 . ?
N28A C50B 1.354(13) . ?
N28A C46B 1.372(12) . ?
N29A C50B 1.421(13) . ?
N29A H29A 0.8800 . ?
N30A C43A 1.3900 . ?
N30A C51A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.3900 . ?
C45A O1_8 1.526(11) . ?
C46A C51A 1.3900 . ?
C46A C47A 1.3900 . ?
C51A C50A 1.3900 . ?
C50A C49A 1.3900 . ?
C50A N31A 1.473(12) . ?
C49A C48A 1.3900 . ?
C49A H49A 0.9500 . ?
C48A C47A 1.3900 . ?
C48A H48A 0.9500 . ?
C47A H47A 0.9500 . ?
N31A H31A 0.8800 . ?
N33A H33B 0.8800 . ?
N35A O16A 1.212(18) . ?
N35A O15A 1.280(18) . ?
C17B C18B 1.438(14) . ?
C18B C19B 1.406(15) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.528(15) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.507(14) . ?
C21B C22B 1.397(13) . ?
C22B C23B 1.409(14) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.504(15) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.436(13) . ?
C24B H24C 0.9500 . ?
C25B C26B 1.5006(11) . ?
C26B C27B 1.464(13) . ?
C27B C28B 1.468(15) . ?
C27B H27C 0.9500 . ?
C28B C29B 1.388(13) . ?
C28B H28B 0.9500 . ?
C46B C47B 1.396(14) . ?
C47B C48B 1.433(16) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.417(16) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.548(16) . ?
C49B H49B 0.9500 . ?
CL4 C2R 1.791(11) . ?
C2R C3R 1.3900 . ?
C2R C7R 1.3900 . ?
C3R C4R 1.3900 . ?
C3R H3R 0.9500 . ?
C4R C5R 1.3900 . ?
C4R H4R 0.9500 . ?
C5R C6R 1.3900 . ?
C5R H5R 0.9500 . ?
C6R C7R 1.3900 . ?
C6R H6R 0.9500 . ?
C7R H7R 0.9500 . ?
S1C O2C 1.444(11) . ?
S1C O1C 1.476(11) . ?
S1C O3C 1.519(11) . ?
S1C C1C 1.70(2) . ?
C1C F1C 1.33(3) . ?
C1C F3C 1.41(3) . ?
C1C F2C 1.41(3) . ?
C1AA CL3A 1.571(11) . ?
C1AA CL1A 1.693(11) . ?
C1AA CL2A 1.854(9) . ?
CL1B C1BB 1.636(16) . ?
CL2B C1BB 1.868(18) . ?
CL3B C1BB 1.669(15) . ?
O1_1 C1_1 1.4073(11) . ?
C1_1 C2_1 1.5033(11) . ?
C2_1 C4_1 1.5099(11) . ?
C2_1 C3_1 1.5101(11) . ?
O1_2 C1_2 1.4076(11) . ?
C1_2 C2_2 1.5031(11) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C4_2 1.5100(11) . ?
C2_2 C3_2 1.5102(11) . ?
C2_2 H2_2 1.0000 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
O1_3 C1_3 1.4073(11) . ?
C1_3 C2_3 1.5031(11) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.5099(11) . ?
C2_3 C4_3 1.5101(11) . ?
C2_3 H2_3 1.0000 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
O1_4 C1_4 1.4075(11) . ?
C1_4 C2_4 1.5031(11) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C2_4 C3_4 1.5098(11) . ?
C2_4 C4_4 1.5102(11) . ?
C2_4 H2_4 1.0000 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
O1_5 C1_5 1.4072(10) . ?
C1_5 C2_5 1.5035(11) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 C4_5 1.5102(11) . ?
C2_5 C3_5 1.5102(11) . ?
C2_5 H2_5 1.0000 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
O1_6 C1_6 1.4073(11) . ?
C1_6 C2_6 1.5029(11) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 C4_6 1.5100(11) . ?
C2_6 C3_6 1.5100(11) . ?
C2_6 H2_6 1.0000 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
O1_7 C1_7 1.4070(11) . ?
C1_7 C2_7 1.5030(11) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C3_7 1.5100(11) . ?
C2_7 C4_7 1.5100(11) . ?
C2_7 H2_7 1.0000 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
O1_8 C1_8 1.4074(11) . ?
C1_8 C2_8 1.5031(11) . ?
C2_8 C4_8 1.5099(11) . ?
C2_8 C3_8 1.5100(11) . ?
O1_9 C1_9 1.4072(11) . ?
C1_9 C2_9 1.5031(11) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C2_9 C3_9 1.5099(11) . ?
C2_9 C4_9 1.5100(11) . ?
C2_9 H2_9 1.0000 . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
O1_10 C1_10 1.4071(11) . ?
C1_10 C2_10 1.5032(11) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1B_10 0.9900 . ?
C2_10 C3_10 1.5100(11) . ?
C2_10 C4_10 1.5100(11) . ?
C2_10 H2_10 1.0000 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C4_10 H4A_10 0.9800 . ?
C4_10 H4B_10 0.9800 . ?
C4_10 H4C_10 0.9800 . ?
C1R_11 CL3_11 1.620(14) . ?
C1R_11 CL2_11 1.658(14) . ?
C1R_11 CL1_11 1.741(15) . ?
C1R_12 CL3_12 1.73(2) . ?
C1R_12 CL1_12 1.75(2) . ?
C1R_12 CL2_12 1.76(2) . ?
CL1_13 C1R_13 1.76(2) . ?
CL2_13 C1R_13 1.72(2) . ?
CL3_13 C1R_13 1.75(2) . ?
C1R_14 CL1_14 1.639(16) . ?
C1R_14 CL2_14 1.708(16) . ?
C1R_14 CL3_14 1.777(17) . ?

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
O2W NA1 O1W 77.4(3) . . ?
O2W NA1 N19A 124.0(3) . . ?
O1W NA1 N19A 109.5(3) . . ?
O2W NA1 N18A 144.6(3) . . ?
O1W NA1 N18A 133.6(3) . . ?
N19A NA1 N18A 68.0(3) . . ?
O2W NA1 N17A 98.4(3) . . ?
O1W NA1 N17A 105.9(3) . . ?
N19A NA1 N17A 129.1(3) . . ?
N18A NA1 N17A 61.1(2) . . ?
C2A C1A C9A 120.0 . . ?
C2A C1A N1A 111.3(5) . . ?
C9A C1A N1A 128.0(6) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C9A C5A C6A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
N2A C9A C5A 120.0 . . ?
N2A C9A C1A 120.0 . . ?
C5A C9A C1A 120.0 . . ?
C9A N2A C8A 120.0 . . ?
C7A C8A N2A 120.0 . . ?
C7A C8A C10A 125.5(6) . . ?
N2A C8A C10A 114.5(6) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A O1_1 110.4(6) . . ?
C5A C6A O1_1 129.5(6) . . ?
O3A C10A C8A 114.8(9) . . ?
O3A C10A N3A 130.2(9) . . ?
C8A C10A N3A 114.9(8) . . ?
N3A C11A C12A 121.9(9) . . ?
N3A C11A C19A 116.8(7) . . ?
C12A C11A C19A 121.3(8) . . ?
C11A C12A C13A 117.2(10) . . ?
C11A C12A H12A 121.4 . . ?
C13A C12A H12A 121.4 . . ?
C12A C13A C14A 123.1(9) . . ?
C12A C13A H13A 118.4 . . ?
C14A C13A H13A 118.4 . . ?
C15A C14A C13A 120.5(8) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C19A 117.2(9) . . ?
C14A C15A C16A 124.4(8) . . ?
C19A C15A C16A 118.4(7) . . ?
N4A C19A C15A 119.7(8) . . ?
N4A C19A C11A 119.8(8) . . ?
C15A C19A C11A 120.4(7) . . ?
C19A N4A C18A 119.2(7) . . ?
N4A C18A C17A 126.5(8) . . ?
N4A C18A C20A 121.0(8) . . ?
C17A C18A C20A 112.4(8) . . ?
C16A C17A C18A 114.2(9) . . ?
C16A C17A H17A 122.9 . . ?
C18A C17A H17A 122.9 . . ?
C17A C16A O1_2 121.2(9) . . ?
C17A C16A C15A 121.8(8) . . ?
O1_2 C16A C15A 117.0(8) . . ?
O4A C20A N5A 127.8(8) . . ?
O4A C20A C18A 122.4(8) . . ?
N5A C20A C18A 109.7(7) . . ?
N5A C21A C22A 123.7(9) . . ?
N5A C21A C29A 114.0(8) . . ?
C22A C21A C29A 122.3(8) . . ?
C23A C22A C21A 120.0(10) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C24A C23A C22A 118.9(10) . . ?
C24A C23A H23A 120.5 . . ?
C22A C23A H23A 120.5 . . ?
C23A C24A C25A 124.3(9) . . ?
C23A C24A H24A 117.9 . . ?
C25A C24A H24A 117.9 . . ?
C29A C25A C26A 114.6(9) . . ?
C29A C25A C24A 118.9(9) . . ?
C26A C25A C24A 126.6(8) . . ?
O1_3 C26A C27A 124.2(9) . . ?
O1_3 C26A C25A 113.1(9) . . ?
C27A C26A C25A 122.7(8) . . ?
C26A C27A C28A 120.6(9) . . ?
C26A C27A H27A 119.7 . . ?
C28A C27A H27A 119.7 . . ?
N6A C28A C27A 117.1(8) . . ?
N6A C28A C30A 126.8(8) . . ?
C27A C28A C30A 116.2(8) . . ?
C25A C29A N6A 122.4(9) . . ?
C25A C29A C21A 115.5(9) . . ?
N6A C29A C21A 122.1(8) . . ?
O5A C30A N7A 113.5(7) . . ?
O5A C30A C28A 124.5(9) . . ?
N7A C30A C28A 121.9(8) . . ?
N8A C31A C32A 118.9(9) . . ?
N8A C31A N7A 113.9(8) . . ?
C32A C31A N7A 127.2(9) . . ?
C33A C32A C31A 122.3(9) . . ?
C33A C32A H32A 118.9 . . ?
C31A C32A H32A 118.9 . . ?
C34A C33A C32A 119.1(9) . . ?
C34A C33A H33A 120.5 . . ?
C32A C33A H33A 120.5 . . ?
C33A C34A C35A 116.1(10) . . ?
C33A C34A H34A 121.9 . . ?
C35A C34A H34A 121.9 . . ?
N9A C35A N8A 112.2(8) . . ?
N9A C35A C34A 121.0(9) . . ?
N8A C35A C34A 126.8(9) . . ?
O6A C36A N9A 130.0(9) . . ?
O6A C36A C1B 120.9(9) . . ?
N9A C36A C1B 109.1(9) . . ?
O7A C37A N12A 119.7(7) . . ?
O7A C37A C9B 124.0(8) . . ?
N12A C37A C9B 116.3(8) . . ?
O8A C38A N15A 130.0(8) . . ?
O8A C38A C17B 122.2(9) . . ?
N15A C38A C17B 107.8(7) . . ?
O9A C39A N21A 116.3(7) . . ?
O9A C39A C29B 128.9(9) . . ?
N21A C39A C29B 114.8(8) . . ?
O10A C40A N24A 127.5(11) . . ?
O10A C40A C36B 118.8(11) . . ?
N24A C40A C36B 113.6(10) . . ?
O11A C41A N27A 118.4(9) . . ?
O11A C41A C44B 126.7(9) . . ?
N27A C41A C44B 114.8(8) . . ?
N29A C42A O12A 124.1(6) . . ?
N29A C42A C43A 113.3(9) . . ?
O12A C42A C43A 122.5(9) . . ?
O13A C52A C53A 117.4(13) . . ?
O13A C52A N31A 127.1(11) . . ?
C53A C52A N31A 115.5(10) . . ?
N32A C53A C54A 127.7(11) . . ?
N32A C53A C52A 113.0(11) . . ?
C54A C53A C52A 119.3(11) . . ?
C55A C54A C53A 118.1(10) . . ?
C55A C54A H54A 120.9 . . ?
C53A C54A H54A 120.9 . . ?
C54A C55A O1_9 125.0(11) . . ?
C54A C55A C56A 115.9(11) . . ?
O1_9 C55A C56A 119.1(11) . . ?
C57A C56A C55A 120.0(12) . . ?
C57A C56A C61A 119.1(11) . . ?
C55A C56A C61A 120.9(11) . . ?
C58A C57A C56A 117.4(11) . . ?
C58A C57A H57A 121.3 . . ?
C56A C57A H57A 121.3 . . ?
C57A C58A C59A 123.4(11) . . ?
C57A C58A H58A 118.3 . . ?
C59A C58A H58A 118.3 . . ?
C60A C59A C58A 121.2(11) . . ?
C60A C59A H59A 119.4 . . ?
C58A C59A H59A 119.4 . . ?
C59A C60A C61A 116.4(11) . . ?
C59A C60A N33A 125.7(10) . . ?
C61A C60A N33A 117.9(10) . . ?
N32A C61A C60A 115.0(11) . . ?
N32A C61A C56A 122.9(10) . . ?
C60A C61A C56A 122.1(10) . . ?
O14A C62A N33A 123.6(11) . . ?
O14A C62A C63A 115.6(11) . . ?
N33A C62A C63A 120.8(11) . . ?
C63A N34A C71A 120.0 . . ?
N34A C63A C64A 120.0 . . ?
N34A C63A C62A 114.0(7) . . ?
C64A C63A C62A 125.8(7) . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A O1_10 122.1(7) . . ?
C66A C65A O1_10 117.9(7) . . ?
C71A C66A C65A 120.0 . . ?
C71A C66A C67A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C70A C71A C66A 120.0 . . ?
C70A C71A N34A 120.0 . . ?
C66A C71A N34A 120.0 . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A N35A 119.8(6) . . ?
C71A C70A N35A 119.2(6) . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
O2A N1A O1A 117.0(16) . . ?
O2A N1A C1A 119.3(12) . . ?
O1A N1A C1A 123.7(11) . . ?
C11A N3A C10A 128.2(8) . . ?
C11A N3A H3AA 115.9 . . ?
C10A N3A H3AA 115.9 . . ?
C21A N5A C20A 122.8(8) . . ?
C21A N5A H5A 118.6 . . ?
C20A N5A H5A 118.6 . . ?
C28A N6A C29A 122.7(7) . . ?
C30A N7A C31A 129.7(7) . . ?
C30A N7A H7AA 115.2 . . ?
C31A N7A H7AA 115.2 . . ?
C31A N8A C35A 116.8(8) . . ?
C36A N9A C35A 125.0(8) . . ?
C36A N9A H9A 117.5 . . ?
C35A N9A H9A 117.5 . . ?
C8B N10A C1B 117.2(7) . . ?
N10A C1B C2B 128.9(8) . . ?
N10A C1B C36A 116.7(8) . . ?
C2B C1B C36A 114.4(9) . . ?
C3B C2B C1B 114.9(9) . . ?
C3B C2B H2B 122.6 . . ?
C1B C2B H2B 122.6 . . ?
C2B C3B O1_4 121.1(9) . . ?
C2B C3B C4B 119.6(8) . . ?
O1_4 C3B C4B 119.3(8) . . ?
C5B C4B C8B 113.8(9) . . ?
C5B C4B C3B 126.4(8) . . ?
C8B C4B C3B 119.8(8) . . ?
N10A C8B N11A 116.5(8) . . ?
N10A C8B C4B 119.6(8) . . ?
N11A C8B C4B 123.9(8) . . ?
C7B N11A C8B 120.0(7) . . ?
N11A C7B C6B 121.1(9) . . ?
N11A C7B N12A 113.7(7) . . ?
C6B C7B N12A 125.2(8) . . ?
C7B C6B C5B 119.5(8) . . ?
C7B C6B H6B 120.2 . . ?
C5B C6B H6B 120.2 . . ?
C4B C5B C6B 121.7(8) . . ?
C4B C5B H5B 119.2 . . ?
C6B C5B H5B 119.2 . . ?
C37A N12A C7B 136.0(7) . . ?
C37A N12A H12B 112.0 . . ?
C7B N12A H12B 112.0 . . ?
C9B N13A C16B 117.5(7) . . ?
N13A C9B C10B 119.9(7) . . ?
N13A C9B C37A 115.2(8) . . ?
C10B C9B C37A 124.9(8) . . ?
C11B C10B C9B 122.7(8) . . ?
C11B C10B H10B 118.7 . . ?
C9B C10B H10B 118.7 . . ?
O1_5 C11B C10B 129.3(8) . . ?
O1_5 C11B C12B 112.0(8) . . ?
C10B C11B C12B 118.7(8) . . ?
C11B C12B C13B 123.9(8) . . ?
C11B C12B C16B 114.1(8) . . ?
C13B C12B C16B 122.0(8) . . ?
N14A C16B N13A 114.9(8) . . ?
N14A C16B C12B 118.1(8) . . ?
N13A C16B C12B 127.0(8) . . ?
C16B N14A C15B 118.5(8) . . ?
N14A C15B N15A 111.5(8) . . ?
N14A C15B C14B 126.9(8) . . ?
N15A C15B C14B 121.6(8) . . ?
C13B C14B C15B 115.7(9) . . ?
C13B C14B H14B 122.2 . . ?
C15B C14B H14B 122.2 . . ?
C14B C13B C12B 118.8(9) . . ?
C14B C13B H13B 120.6 . . ?
C12B C13B H13B 120.6 . . ?
C15B N15A C38A 126.5(7) . . ?
C15B N15A H15A 116.8 . . ?
C38A N15A H15A 116.8 . . ?
N17A N16A C17B 121.0(7) . . ?
N16A N17A C20B 117.5(8) . . ?
N16A N17A NA1 117.1(5) . . ?
C20B N17A NA1 125.0(6) . . ?
C25B N18A C21B 122.9(7) . . ?
C25B N18A NA1 114.1(5) . . ?
C21B N18A NA1 122.9(5) . . ?
C26B N19A N20A 122.6(7) . . ?
C26B N19A NA1 116.6(6) . . ?
N20A N19A NA1 120.3(5) . . ?
C29B N20A N19A 125.1(7) . . ?
C39A N21A C30B 129.1(9) . . ?
C39A N21A H21A 115.4 . . ?
C30B N21A H21A 115.4 . . ?
C30B N22A C37B 116.5(10) . . ?
N22A C30B N21A 109.0(10) . . ?
N22A C30B C31B 120.9(10) . . ?
N21A C30B C31B 130.0(11) . . ?
C32B C31B C30B 121.2(11) . . ?
C32B C31B H31B 119.4 . . ?
C30B C31B H31B 119.4 . . ?
C33B C32B C31B 120.0(11) . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C37B 116.7(10) . . ?
C32B C33B C34B 124.4(11) . . ?
C37B C33B C34B 118.8(11) . . ?
N23A C37B N22A 111.6(11) . . ?
N23A C37B C33B 123.7(10) . . ?
N22A C37B C33B 124.4(11) . . ?
C36B N23A C37B 114.3(10) . . ?
N23A C36B C35B 127.6(11) . . ?
N23A C36B C40A 112.0(11) . . ?
C35B C36B C40A 120.4(10) . . ?
C34B C35B C36B 118.9(10) . . ?
C34B C35B H35B 120.6 . . ?
C36B C35B H35B 120.6 . . ?
C35B C34B O1_6 126.2(11) . . ?
C35B C34B C33B 116.6(11) . . ?
O1_6 C34B C33B 116.9(11) . . ?
C40A N24A C38B 132.1(9) . . ?
C40A N24A H24B 113.9 . . ?
C38B N24A H24B 113.9 . . ?
C44B N26A C45B 123.1(8) . . ?
N26A C44B C43B 120.3(9) . . ?
N26A C44B C41A 122.9(9) . . ?
C43B C44B C41A 116.8(10) . . ?
C42B C43B C44B 115.8(10) . . ?
C42B C43B H43B 122.1 . . ?
C44B C43B H43B 122.1 . . ?
O1_7 C42B C43B 123.5(11) . . ?
O1_7 C42B C41B 111.8(12) . . ?
C43B C42B C41B 124.8(10) . . ?
C45B C41B C40B 117.7(11) . . ?
C45B C41B C42B 114.0(11) . . ?
C40B C41B C42B 128.3(10) . . ?
N25A C45B C41B 118.7(11) . . ?
N25A C45B N26A 119.4(8) . . ?
C41B C45B N26A 121.9(11) . . ?
C45B N25A C38B 122.6(9) . . ?
N24A C38B N25A 117.6(9) . . ?
N24A C38B C39B 121.8(11) . . ?
N25A C38B C39B 120.6(12) . . ?
C40B C39B C38B 117.1(12) . . ?
C40B C39B H39B 121.5 . . ?
C38B C39B H39B 121.5 . . ?
C39B C40B C41B 123.3(10) . . ?
C39B C40B H40B 118.3 . . ?
C41B C40B H40B 118.3 . . ?
C41A N27A C46B 128.6(8) . . ?
C41A N27A H27B 115.7 . . ?
C46B N27A H27B 115.7 . . ?
C50B N28A C46B 115.8(9) . . ?
C42A N29A C50B 129.1(8) . . ?
C42A N29A H29A 115.5 . . ?
C50B N29A H29A 115.5 . . ?
C43A N30A C51A 120.0 . . ?
N30A C43A C44A 120.0 . . ?
N30A C43A C42A 119.6(6) . . ?
C44A C43A C42A 120.4(6) . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A O1_8 109.2(6) . . ?
C46A C45A O1_8 130.6(6) . . ?
C51A C46A C45A 120.0 . . ?
C51A C46A C47A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C46A C51A C50A 120.0 . . ?
C46A C51A N30A 120.0 . . ?
C50A C51A N30A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A N31A 117.0(5) . . ?
C51A C50A N31A 122.7(5) . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C50A N31A C52A 136.7(8) . . ?
C50A N31A H31A 111.6 . . ?
C52A N31A H31A 111.6 . . ?
C61A N32A C53A 114.4(10) . . ?
C62A N33A C60A 130.3(9) . . ?
C62A N33A H33B 114.8 . . ?
C60A N33A H33B 114.8 . . ?
O16A N35A O15A 113(2) . . ?
O16A N35A C70A 119.9(14) . . ?
O15A N35A C70A 127.5(14) . . ?
N16A C17B C18B 125.5(8) . . ?
N16A C17B C38A 117.6(8) . . ?
C18B C17B C38A 116.9(9) . . ?
C19B C18B C17B 113.8(10) . . ?
C19B C18B H18B 123.1 . . ?
C17B C18B H18B 123.1 . . ?
C18B C19B C20B 119.0(9) . . ?
C18B C19B H19B 120.5 . . ?
C20B C19B H19B 120.5 . . ?
N17A C20B C21B 112.6(9) . . ?
N17A C20B C19B 123.2(8) . . ?
C21B C20B C19B 124.1(9) . . ?
C22B C21B N18A 125.4(8) . . ?
C22B C21B C20B 116.5(9) . . ?
N18A C21B C20B 118.0(8) . . ?
C21B C22B C23B 114.5(10) . . ?
C21B C22B H22B 122.8 . . ?
C23B C22B H22B 122.8 . . ?
C22B C23B C24B 121.1(9) . . ?
C22B C23B H23B 119.4 . . ?
C24B C23B H23B 119.4 . . ?
C25B C24B C23B 122.6(9) . . ?
C25B C24B H24C 118.7 . . ?
C23B C24B H24C 118.7 . . ?
N18A C25B C24B 113.4(7) . . ?
N18A C25B C26B 120.3(7) . . ?
C24B C25B C26B 126.3(8) . . ?
N19A C26B C27B 113.6(7) . . ?
N19A C26B C25B 120.4(7) . . ?
C27B C26B C25B 126.0(8) . . ?
C26B C27B C28B 122.8(9) . . ?
C26B C27B H27C 118.6 . . ?
C28B C27B H27C 118.6 . . ?
C29B C28B C27B 121.7(9) . . ?
C29B C28B H28B 119.1 . . ?
C27B C28B H28B 119.1 . . ?
C28B C29B N20A 114.2(8) . . ?
C28B C29B C39A 124.3(9) . . ?
N20A C29B C39A 121.4(8) . . ?
N28A C46B C47B 122.7(10) . . ?
N28A C46B N27A 109.3(9) . . ?
C47B C46B N27A 128.0(9) . . ?
C46B C47B C48B 122.2(10) . . ?
C46B C47B H47B 118.9 . . ?
C48B C47B H47B 118.9 . . ?
C49B C48B C47B 120.1(10) . . ?
C49B C48B H48B 119.9 . . ?
C47B C48B H48B 119.9 . . ?
C48B C49B C50B 111.7(11) . . ?
C48B C49B H49B 124.1 . . ?
C50B C49B H49B 124.1 . . ?
N28A C50B N29A 112.4(9) . . ?
N28A C50B C49B 127.3(9) . . ?
N29A C50B C49B 120.3(9) . . ?
C3R C2R C7R 120.0 . . ?
C3R C2R CL4 120.6(9) . . ?
C7R C2R CL4 119.4(9) . . ?
C4R C3R C2R 120.0 . . ?
C4R C3R H3R 120.0 . . ?
C2R C3R H3R 120.0 . . ?
C3R C4R C5R 120.0 . . ?
C3R C4R H4R 120.0 . . ?
C5R C4R H4R 120.0 . . ?
C6R C5R C4R 120.0 . . ?
C6R C5R H5R 120.0 . . ?
C4R C5R H5R 120.0 . . ?
C5R C6R C7R 120.0 . . ?
C5R C6R H6R 120.0 . . ?
C7R C6R H6R 120.0 . . ?
C6R C7R C2R 120.0 . . ?
C6R C7R H7R 120.0 . . ?
C2R C7R H7R 120.0 . . ?
O2C S1C O1C 117.0(6) . . ?
O2C S1C O3C 112.9(6) . . ?
O1C S1C O3C 123.9(6) . . ?
O2C S1C C1C 97.8(10) . . ?
O1C S1C C1C 102.2(11) . . ?
O3C S1C C1C 94.7(14) . . ?
F1C C1C F3C 108(2) . . ?
F1C C1C F2C 116(2) . . ?
F3C C1C F2C 115(2) . . ?
F1C C1C S1C 103.0(18) . . ?
F3C C1C S1C 110.0(17) . . ?
F2C C1C S1C 104.9(18) . . ?
CL3A C1AA CL1A 121.7(6) . . ?
CL3A C1AA CL2A 107.3(6) . . ?
CL1A C1AA CL2A 109.1(5) . . ?
CL1B C1BB CL3B 103.2(9) . . ?
CL1B C1BB CL2B 111.1(8) . . ?
CL3B C1BB CL2B 113.1(9) . . ?
C1_1 O1_1 C6A 131.5(8) . . ?
O1_1 C1_1 C2_1 119.6(11) . . ?
C1_1 C2_1 C4_1 105.5(15) . . ?
C1_1 C2_1 C3_1 121.0(14) . . ?
C4_1b C2_1 C3_1 115.1(17) . . ?
C16A O1_2 C1_2 123.0(6) . . ?
O1_2 C1_2 C2_2 117.1(7) . . ?
O1_2 C1_2 H1A_2 108.0 . . ?
C2_2 C1_2 H1A_2 108.0 . . ?
O1_2 C1_2 H1B_2 108.0 . . ?
C2_2 C1_2 H1B_2 108.0 . . ?
H1A_2 C1_2 H1B_2 107.3 . . ?
C1_2 C2_2 C4_2 104.4(9) . . ?
C1_2 C2_2 C3_2 120.6(9) . . ?
C4_2 C2_2 C3_2 113.6(11) . . ?
C1_2 C2_2 H2_2 105.7 . . ?
C4_2 C2_2 H2_2 105.7 . . ?
C3_2 C2_2 H2_2 105.7 . . ?
C2_2 C4_2 H4A_2 109.5 . . ?
C2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C26A O1_3 C1_3 116.7(8) . . ?
O1_3 C1_3 C2_3 111.1(7) . . ?
O1_3 C1_3 H1A_3 109.4 . . ?
C2_3 C1_3 H1A_3 109.4 . . ?
O1_3 C1_3 H1B_3 109.4 . . ?
C2_3 C1_3 H1B_3 109.4 . . ?
H1A_3 C1_3 H1B_3 108.0 . . ?
C1_3 C2_3 C3_3 109.0(9) . . ?
C1_3 C2_3 C4_3 111.7(9) . . ?
C3_3 C2_3 C4_3 113.1(13) . . ?
C1_3 C2_3 H2_3 107.6 . . ?
C3_3 C2_3 H2_3 107.6 . . ?
C4_3 C2_3 H2_3 107.6 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C3B O1_4 C1_4 124.9(7) . . ?
O1_4 C1_4 C2_4 120.1(7) . . ?
O1_4 C1_4 H1A_4 107.3 . . ?
C2_4 C1_4 H1A_4 107.3 . . ?
O1_4 C1_4 H1B_4 107.3 . . ?
C2_4 C1_4 H1B_4 107.3 . . ?
H1A_4 C1_4 H1B_4 106.9 . . ?
C1_4 C2_4 C3_4 105.5(8) . . ?
C1_4 C2_4 C4_4 119.3(8) . . ?
C3_4 C2_4 C4_4 107.8(10) . . ?
C1_4 C2_4 H2_4 107.9 . . ?
C3_4 C2_4 H2_4 107.9 . . ?
C4_4 C2_4 H2_4 107.9 . . ?
C2_4 C4_4 H4A_4 109.5 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_5 O1_5 C11B 118.6(7) . . ?
O1_5 C1_5 C2_5 111.4(6) . . ?
O1_5 C1_5 H1A_5 109.3 . . ?
C2_5 C1_5 H1A_5 109.3 . . ?
O1_5 C1_5 H1B_5 109.3 . . ?
C2_5 C1_5 H1B_5 109.3 . . ?
H1A_5 C1_5 H1B_5 108.0 . . ?
C1_5 C2_5 C4_5 119.4(9) . . ?
C1_5 C2_5 C3_5 111.5(7) . . ?
C4_5 C2_5 C3_5 110.0(9) . . ?
C1_5 C2_5 H2_5 104.8 . . ?
C4_5 C2_5 H2_5 104.8 . . ?
C3_5 C2_5 H2_5 104.8 . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C34B O1_6 C1_6 118.8(9) . . ?
O1_6 C1_6 C2_6 114.2(8) . . ?
O1_6 C1_6 H1A_6 108.7 . . ?
C2_6 C1_6 H1A_6 108.7 . . ?
O1_6 C1_6 H1B_6 108.7 . . ?
C2_6 C1_6 H1B_6 108.7 . . ?
H1A_6 C1_6 H1B_6 107.6 . . ?
C1_6 C2_6 C4_6 102.5(10) . . ?
C1_6 C2_6 C3_6 110.8(9) . . ?
C4_6 C2_6 C3_6 123.3(13) . . ?
C1_6 C2_6 H2_6 106.3 . . ?
C4_6 C2_6 H2_6 106.3 . . ?
C3_6 C2_6 H2_6 106.3 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C42B O1_7 C1_7 115.4(9) . . ?
O1_7 C1_7 C2_7 109.2(9) . . ?
O1_7 C1_7 H1A_7 109.8 . . ?
C2_7 C1_7 H1A_7 109.8 . . ?
O1_7 C1_7 H1B_7 109.8 . . ?
C2_7 C1_7 H1B_7 109.8 . . ?
H1A_7 C1_7 H1B_7 108.3 . . ?
C1_7 C2_7 C3_7 107.6(12) . . ?
C1_7 C2_7 C4_7 111.3(11) . . ?
C3_7 C2_7 C4_7 113.1(15) . . ?
C1_7 C2_7 H2_7 108.2 . . ?
C3_7 C2_7 H2_7 108.2 . . ?
C4_7 C2_7 H2_7 108.2 . . ?
C2_7 C4_7 H4A_7 109.5 . . ?
C2_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C2_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C1_8 O1_8 C45A 131.4(10) . . ?
O1_8 C1_8 C2_8 116.5(13) . . ?
C1_8 C2_8 C4_8 102.0(17) . . ?
C1_8 C2_8 C3_8 109.2(15) . . ?
C4_8 C2_8 C3_8 107.8(18) . . ?
C1_9 O1_9 C55A 125.0(9) . . ?
O1_9 C1_9 C2_9 119.9(10) . . ?
O1_9 C1_9 H1A_9 107.4 . . ?
C2_9 C1_9 H1A_9 107.4 . . ?
O1_9 C1_9 H1B_9 107.4 . . ?
C2_9 C1_9 H1B_9 107.4 . . ?
H1A_9 C1_9 H1B_9 106.9 . . ?
C1_9 C2_9 C3_9 111.4(12) . . ?
C1_9 C2_9 C4_9 120.8(13) . . ?
C3_9 C2_9 C4_9 109.1(15) . . ?
C1_9 C2_9 H2_9 104.7 . . ?
C3_9 C2_9 H2_9 104.7 . . ?
C4_9 C2_9 H2_9 104.7 . . ?
C2_9 C3_9 H3A_9 109.5 . . ?
C2_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
C2_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
C2_9 C4_9 H4A_9 109.5 . . ?
C2_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
C2_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
C1_10 O1_10 C65A 122.7(10) . . ?
O1_10 C1_10 C2_10 113.0(12) . . ?
O1_10 C1_10 H1A_10 109.0 . . ?
C2_10 C1_10 H1A_10 109.0 . . ?
O1_10 C1_10 H1B_10 109.0 . . ?
C2_10 C1_10 H1B_10 109.0 . . ?
H1A_10 C1_10 H1B_10 107.8 . . ?
C1_10 C2_10 C3_10 114.1(16) . . ?
C1_10 C2_10 C4_10 114.7(17) . . ?
C3_10 C2_10 C4_10 103.9(18) . . ?
C1_10 C2_10 H2_10 107.9 . . ?
C3_10 C2_10 H2_10 107.9 . . ?
C4_10 C2_10 H2_10 107.9 . . ?
C2_10 C3_10 H3A_10 109.5 . . ?
C2_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
C2_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
C2_10 C4_10 H4A_10 109.5 . . ?
C2_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
C2_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
CL3_11 C1R_11 CL2_11 99.4(8) . . ?
CL3_11 C1R_11 CL1_11 96.1(7) . . ?
CL2_11 C1R_11 CL1_11 94.7(7) . . ?
CL3_12 C1R_12 CL1_12 91.9(10) . . ?
CL3_12 C1R_12 CL2_12 91.5(10) . . ?
CL1_12 C1R_12 CL2_12 91.1(10) . . ?
CL2_13 C1R_13 CL3_13 92.0(10) . . ?
CL2_13 C1R_13 CL1_13 91.8(10) . . ?
CL3_13 C1R_13 CL1_13 90.7(9) . . ?
CL1_14 C1R_14 CL2_14 96.6(9) . . ?
CL1_14 C1R_14 CL3_14 94.0(8) . . ?
CL2_14 C1R_14 CL3_14 91.7(8) . . ?

_refine_diff_density_max         1.556
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.172


_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_caps_K_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1561024'
_audit_update_record             
;
2017-07-08 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C161 H151 N35 O26 K1, C1 F3 O3 S1, 3(C1 H1 Cl3), 6(H2 O)'
_chemical_formula_sum            'C165 H166 Cl9 F3 K N35 O35 S'
_chemical_formula_weight         3646.53

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'
F F 0.0727 0.0534 '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'
K K 0.3868 1.0657 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   20.339(4)
_cell_length_b                   49.532(10)
_cell_length_c                   21.904(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.33(3)
_cell_angle_gamma                90
_cell_volume                     21473(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5452
_cell_measurement_theta_min      30.2
_cell_measurement_theta_max      67.9

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             7584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.931
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            99522
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         50.432
_diffrn_reflns_theta_full        50.432
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             22365
_reflns_number_gt                15657
_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 2.1 b32, Rigaku 2014'
_computing_cell_refinement       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction        'CrystalClear 2.1 b32, Rigaku 2014'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.1000P)²] 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         22365
_refine_ls_number_parameters     1764
_refine_ls_number_restraints     448
_refine_ls_R_factor_all          0.2266
_refine_ls_R_factor_gt           0.2008
_refine_ls_wR_factor_ref         0.4875
_refine_ls_wR_factor_gt          0.4668
_refine_ls_goodness_of_fit_ref   2.734
_refine_ls_restrained_S_all      2.715
_refine_ls_shift/su_max          0.001
_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
K1 K 0.74050(14) 0.63332(5) 0.42867(14) 0.1079(8) Uani 1 1 d . . . . .
O2W O 0.7545(5) 0.6115(2) 0.5797(5) 0.144(3) Uani 1 1 d . . . . .
O3W O 0.8064(4) 0.58515(18) 0.4487(4) 0.121(3) Uani 1 1 d . . . . .
O1W O 0.6390(4) 0.60244(15) 0.4335(4) 0.103(2) Uani 1 1 d . . . . .
C10A C 0.4851(5) 0.57651(19) 0.4858(5) 0.080(3) Uani 1 1 d . . . . .
C20A C 0.5736(5) 0.60038(17) 0.2260(6) 0.087(3) Uani 1 1 d D . . . .
C21A C 0.5673(6) 0.6503(2) 0.2476(6) 0.096(3) Uani 1 1 d . . . . .
C22A C 0.5672(6) 0.6584(2) 0.1829(5) 0.093(3) Uani 1 1 d . . . . .
H22A H 0.570313 0.645203 0.152202 0.112 Uiso 1 1 calc R U . . .
C23A C 0.5624(7) 0.6859(3) 0.1674(8) 0.134(5) Uani 1 1 d . . . . .
H23A H 0.560020 0.691772 0.125629 0.161 Uiso 1 1 calc R U . . .
C24A C 0.5612(7) 0.7053(3) 0.2169(7) 0.116(4) Uani 1 1 d . . . . .
H24A H 0.559431 0.723957 0.206856 0.139 Uiso 1 1 calc R U . . .
C25A C 0.5626(6) 0.6973(2) 0.2817(7) 0.107(4) Uani 1 1 d . . . . .
C26A C 0.5580(6) 0.7152(2) 0.3312(9) 0.115(5) Uani 1 1 d . . . . .
C27A C 0.5624(6) 0.7067(2) 0.3962(8) 0.114(4) Uani 1 1 d . . . . .
H27A H 0.560391 0.719906 0.427141 0.137 Uiso 1 1 calc R U . . .
C28A C 0.5697(6) 0.6790(2) 0.4135(5) 0.104(4) Uani 1 1 d D . . . .
C29A C 0.5685(5) 0.66925(19) 0.3008(7) 0.095(3) Uani 1 1 d . . . . .
C30A C 0.5723(7) 0.6710(3) 0.4801(5) 0.112(4) Uani 1 1 d D . . . .
C34A C 0.5952(4) 0.60842(16) 0.6827(3) 0.113(4) Uani 1 1 d G . . . .
H34A H 0.596051 0.599338 0.721116 0.136 Uiso 1 1 calc R U . . .
C35A C 0.6043(4) 0.59396(10) 0.6309(4) 0.088(3) Uani 1 1 d G . . . .
N8A N 0.6030(3) 0.60725(12) 0.5748(3) 0.090(2) Uani 1 1 d G . . . .
C31A C 0.5928(4) 0.63499(13) 0.5704(3) 0.095(3) Uani 1 1 d G . . . .
C32A C 0.5837(4) 0.64945(10) 0.6223(4) 0.101(3) Uani 1 1 d G . . . .
H32A H 0.576678 0.668411 0.619329 0.121 Uiso 1 1 calc R U . . .
C33A C 0.5849(4) 0.63616(16) 0.6784(3) 0.112(4) Uani 1 1 d G . . . .
H33A H 0.578742 0.646045 0.713850 0.134 Uiso 1 1 calc R U . . .
C36A C 0.6105(6) 0.5486(2) 0.6774(6) 0.094(3) Uani 1 1 d . . . . .
C37A C 0.6925(4) 0.44649(19) 0.3864(4) 0.076(3) Uani 1 1 d D . . . .
C38A C 0.7404(5) 0.58368(16) 0.1732(5) 0.081(3) Uani 1 1 d D . . . .
C39A C 0.7271(7) 0.6922(2) 0.6573(4) 0.104(3) Uani 1 1 d D . . . .
C40A C 0.7638(7) 0.5324(3) 0.7813(9) 0.126(5) Uani 1 1 d . . . . .
C41A C 0.8484(5) 0.4826(3) 0.4320(4) 0.151(7) Uani 1 1 d D . . . .
C42A C 0.8836(5) 0.6163(4) 0.2969(8) 0.131(5) Uani 1 1 d . . . . .
C50A C 0.8820(3) 0.67205(16) 0.4842(4) 0.126(5) Uani 1 1 d G . . . .
C49A C 0.8820(4) 0.69709(19) 0.5128(5) 0.163(7) Uani 1 1 d G . . . .
H49A H 0.881275 0.698143 0.555963 0.195 Uiso 1 1 calc R U . . .
C48A C 0.8832(4) 0.72058(15) 0.4784(6) 0.150(6) Uani 1 1 d G . . . .
H48A H 0.883200 0.737689 0.497958 0.180 Uiso 1 1 calc R U . . .
C47A C 0.8843(4) 0.71903(11) 0.4153(6) 0.190(11) Uani 1 1 d G . . . .
H47A H 0.885051 0.735083 0.391701 0.228 Uiso 1 1 calc R U . . .
C46A C 0.8842(3) 0.69399(12) 0.3866(4) 0.143(6) Uani 1 1 d G . . . .
C51A C 0.8831(2) 0.67050(11) 0.4210(4) 0.106(4) Uani 1 1 d G . . . .
N30A N 0.8830(3) 0.64546(12) 0.3924(4) 0.114(3) Uani 1 1 d G . . . .
C43A C 0.8841(3) 0.64391(17) 0.3293(4) 0.109(4) Uani 1 1 d G . . . .
C44A C 0.8853(4) 0.6674(2) 0.2948(4) 0.148(6) Uani 1 1 d G . . . .
H44A H 0.886034 0.666343 0.251667 0.178 Uiso 1 1 calc R U . . .
C45A C 0.8853(4) 0.69244(18) 0.3235(4) 0.153(7) Uani 1 1 d G . . . .
C52A C 0.8906(6) 0.6439(2) 0.5942(9) 0.117(4) Uani 1 1 d . . . . .
C60A C 0.9707(3) 0.55627(15) 0.5616(3) 0.135(4) Uani 1 1 d G . . . .
C59A C 0.9853(4) 0.52952(14) 0.5787(5) 0.129(4) Uani 1 1 d G . . . .
H59A H 1.000757 0.517634 0.551014 0.155 Uiso 1 1 calc R U . . .
C58A C 0.9773(4) 0.52017(11) 0.6364(5) 0.142(4) Uani 1 1 d G . . . .
H58A H 0.987254 0.501895 0.648108 0.171 Uiso 1 1 calc R U . . .
C57A C 0.9547(4) 0.53757(12) 0.6770(4) 0.135(4) Uani 1 1 d G . . . .
H57A H 0.949174 0.531178 0.716401 0.162 Uiso 1 1 calc R U . . .
C56A C 0.9401(3) 0.56431(11) 0.6599(3) 0.130(4) Uani 1 1 d G . . . .
C61A C 0.9481(2) 0.57366(11) 0.6022(3) 0.117(3) Uani 1 1 d G . . . .
N32A N 0.9335(3) 0.60040(12) 0.5851(3) 0.119(3) Uani 1 1 d G . . . .
C53A C 0.9109(3) 0.61780(11) 0.6257(4) 0.118(3) Uani 1 1 d G . . . .
C54A C 0.9028(4) 0.60845(14) 0.6833(4) 0.131(4) Uani 1 1 d G . . . .
H54A H 0.887377 0.620340 0.711053 0.157 Uiso 1 1 calc R U . . .
C55A C 0.9174(4) 0.58171(15) 0.7004(3) 0.139(4) Uani 1 1 d DG . . . .
C62A C 1.0091(7) 0.5616(3) 0.4509(6) 0.144(4) Uani 1 1 d D . . . .
C70A C 1.0427(4) 0.65273(18) 0.3906(5) 0.165(5) Uani 1 1 d G . . . .
C69A C 1.0537(5) 0.6721(2) 0.3480(7) 0.199(8) Uani 1 1 d G . . . .
H69A H 1.056172 0.690648 0.359328 0.239 Uiso 1 1 calc R U . . .
C68A C 1.0610(5) 0.6643(3) 0.2890(6) 0.236(10) Uani 1 1 d G . . . .
H68A H 1.068446 0.677544 0.259919 0.283 Uiso 1 1 calc R U . . .
C67A C 1.0573(5) 0.6372(3) 0.2724(4) 0.225(9) Uani 1 1 d G . . . .
H67A H 1.062312 0.631846 0.232091 0.270 Uiso 1 1 calc R U . . .
C66A C 1.0464(3) 0.6178(2) 0.3150(3) 0.193(7) Uani 1 1 d G . . . .
C71A C 1.0391(3) 0.62559(19) 0.3740(3) 0.158(5) Uani 1 1 d G . . . .
N34A N 1.0282(3) 0.6062(2) 0.4165(3) 0.145(4) Uani 1 1 d G . . . .
C63A C 1.0245(4) 0.57908(19) 0.4000(4) 0.139(4) Uani 1 1 d DG . . . .
C64A C 1.0318(4) 0.5713(2) 0.3410(5) 0.179(6) Uani 1 1 d G . . . .
H64A H 1.029325 0.552746 0.329665 0.215 Uiso 1 1 calc R U . . .
C65A C 1.0427(4) 0.5907(2) 0.2984(4) 0.175(6) Uani 1 1 d DG . . . .
N1A N 0.4133(5) 0.6525(3) 0.3189(8) 0.133(5) Uani 1 1 d . . . . .
N2A N 0.4477(3) 0.61935(10) 0.4409(3) 0.099(3) Uani 1 1 d G U . . .
C8A C 0.4585(3) 0.60304(9) 0.4940(3) 0.096(3) Uani 1 1 d G U . . .
C7A C 0.4463(3) 0.61302(13) 0.5496(3) 0.109(4) Uani 1 1 d G U . . .
H7A H 0.453705 0.601872 0.585844 0.131 Uiso 1 1 calc R U . . .
C6A C 0.4231(4) 0.63930(14) 0.5522(3) 0.122(4) Uani 1 1 d DG U . . .
C5A C 0.4123(2) 0.65561(10) 0.4992(3) 0.114(4) Uani 1 1 d G U . . .
C9A C 0.4245(2) 0.64563(9) 0.4435(3) 0.110(4) Uani 1 1 d G U . . .
C1A C 0.4137(3) 0.66194(13) 0.3905(3) 0.124(4) Uani 1 1 d G U . . .
C2A C 0.3905(4) 0.68822(13) 0.3931(5) 0.147(6) Uani 1 1 d G U . . .
H2A H 0.383081 0.699364 0.356880 0.176 Uiso 1 1 calc R U . . .
C3A C 0.3782(4) 0.69820(10) 0.4488(5) 0.142(6) Uani 1 1 d G U . . .
H3A H 0.362415 0.716158 0.450545 0.171 Uiso 1 1 calc R U . . .
C4A C 0.3891(4) 0.68189(11) 0.5018(5) 0.134(5) Uani 1 1 d G U . . .
H4A H 0.380716 0.688707 0.539818 0.161 Uiso 1 1 calc R U . . .
N3A N 0.5002(4) 0.57210(15) 0.4254(4) 0.080(2) Uani 1 1 d . . . . .
H3AA H 0.497961 0.586244 0.400715 0.096 Uiso 1 1 calc R U . . .
N4A N 0.5439(4) 0.57336(16) 0.3128(4) 0.082(2) Uani 1 1 d . . . . .
C18A C 0.5621(5) 0.57399(16) 0.2555(5) 0.082(3) Uani 1 1 d D . . . .
C17A C 0.5706(5) 0.55115(19) 0.2176(5) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.579747 0.552906 0.177133 0.093 Uiso 1 1 calc R U . . .
C16A C 0.5641(5) 0.52622(19) 0.2450(5) 0.079(3) Uani 1 1 d . . . . .
C15A C 0.5502(4) 0.52441(19) 0.3079(5) 0.077(3) Uani 1 1 d . . . . .
C19A C 0.5387(5) 0.54833(18) 0.3404(5) 0.075(2) Uani 1 1 d . . . . .
C11A C 0.5188(5) 0.54660(19) 0.4014(5) 0.080(3) Uani 1 1 d . . . . .
C12A C 0.5172(5) 0.5222(2) 0.4332(5) 0.079(3) Uani 1 1 d . . . . .
H12A H 0.507743 0.521469 0.473642 0.095 Uiso 1 1 calc R U . . .
C13A C 0.5303(5) 0.4994(2) 0.4021(6) 0.088(3) Uani 1 1 d . . . . .
H13A H 0.529069 0.482642 0.422771 0.106 Uiso 1 1 calc R U . . .
C14A C 0.5457(5) 0.4986(2) 0.3414(5) 0.083(3) Uani 1 1 d . . . . .
H14A H 0.552911 0.481861 0.322883 0.099 Uiso 1 1 calc R U . . .
N5A N 0.5675(4) 0.62208(18) 0.2645(4) 0.090(2) Uani 1 1 d . . . . .
H5A H 0.563433 0.618297 0.302716 0.107 Uiso 1 1 calc R U . . .
N6A N 0.5710(4) 0.66017(17) 0.3637(5) 0.095(3) Uani 1 1 d . . . . .
N7A N 0.5901(4) 0.64523(17) 0.5030(5) 0.100(3) Uani 1 1 d . . . . .
H7AA H 0.600965 0.633558 0.476666 0.120 Uiso 1 1 calc R U . . .
N9A N 0.6150(5) 0.56684(17) 0.6295(4) 0.092(2) Uani 1 1 d . . . . .
H9A H 0.625718 0.560221 0.595786 0.111 Uiso 1 1 calc R U . . .
N11A N 0.6564(2) 0.48903(9) 0.51978(17) 0.084(2) Uani 1 1 d G U . . .
C7B C 0.6663(3) 0.46371(10) 0.4960(2) 0.077(3) Uani 1 1 d G U . . .
C6B C 0.6644(3) 0.44075(8) 0.5321(3) 0.079(3) Uani 1 1 d G U . . .
H6B H 0.671253 0.423453 0.515837 0.095 Uiso 1 1 calc R U . . .
C5B C 0.6526(3) 0.44310(7) 0.5918(2) 0.083(3) Uani 1 1 d G U . . .
H5B H 0.651273 0.427408 0.616473 0.100 Uiso 1 1 calc R U . . .
C4B C 0.6426(2) 0.46841(7) 0.61559(17) 0.079(3) Uani 1 1 d G U . . .
C8B C 0.64450(17) 0.49137(7) 0.57956(16) 0.074(2) Uani 1 1 d G U . . .
N10A N 0.6345(3) 0.51669(7) 0.6033(2) 0.092(2) Uani 1 1 d G U . . .
C1B C 0.6227(3) 0.51904(10) 0.6631(2) 0.096(3) Uani 1 1 d G U . . .
C2B C 0.6208(3) 0.49607(12) 0.69912(19) 0.104(4) Uani 1 1 d G U . . .
H2B H 0.612651 0.497680 0.739973 0.125 Uiso 1 1 calc R U . . .
C3B C 0.6307(3) 0.47076(11) 0.67537(18) 0.122(5) Uani 1 1 d DG U . . .
N12A N 0.6797(4) 0.46535(15) 0.4299(4) 0.082(2) Uani 1 1 d . . . . .
H12B H 0.679096 0.482050 0.416146 0.098 Uiso 1 1 calc R U . . .
N13A N 0.7073(4) 0.48428(16) 0.3221(4) 0.077(2) Uani 1 1 d . . . . .
N14A N 0.7199(4) 0.52300(18) 0.2644(4) 0.080(2) Uani 1 1 d . . . . .
N15A N 0.7295(4) 0.56398(16) 0.2172(4) 0.080(2) Uani 1 1 d . . . . .
H15A H 0.719743 0.570210 0.251737 0.096 Uiso 1 1 calc R U . . .
N16A N 0.7295(4) 0.61468(17) 0.2616(4) 0.087(2) Uani 1 1 d . . . . .
N17A N 0.7264(4) 0.63870(17) 0.2884(4) 0.087(2) Uani 1 1 d . . . . .
N18A N 0.7246(4) 0.68637(15) 0.3499(4) 0.083(2) Uani 1 1 d . . . . .
N19A N 0.7294(4) 0.68276(17) 0.4822(4) 0.093(2) Uani 1 1 d . . . . .
N20A N 0.7312(5) 0.67848(19) 0.5479(5) 0.099(3) Uani 1 1 d . . . . .
N21A N 0.7463(6) 0.6660(2) 0.6750(5) 0.113(3) Uani 1 1 d . . . . .
H21A H 0.763745 0.656694 0.648361 0.135 Uiso 1 1 calc R U . . .
N23A N 0.7545(3) 0.57811(10) 0.7585(3) 0.111(3) Uani 1 1 d G U . . .
C36B C 0.7461(4) 0.55912(10) 0.8028(3) 0.120(4) Uani 1 1 d G U . . .
C35B C 0.7268(4) 0.56734(13) 0.8568(3) 0.123(4) Uani 1 1 d G U . . .
H35B H 0.721091 0.554364 0.887060 0.147 Uiso 1 1 calc R U . . .
C34B C 0.7160(4) 0.59455(14) 0.8665(2) 0.123(4) Uani 1 1 d DG U . . .
C33B C 0.7244(3) 0.61355(11) 0.8222(2) 0.103(3) Uani 1 1 d G U . . .
C37B C 0.7436(2) 0.60533(10) 0.7682(2) 0.112(4) Uani 1 1 d G U . . .
N22A N 0.7520(3) 0.62431(12) 0.7239(2) 0.113(3) Uani 1 1 d G U . . .
C30B C 0.7412(4) 0.65153(11) 0.7336(3) 0.114(4) Uani 1 1 d G U . . .
C31B C 0.7220(4) 0.65975(10) 0.7876(4) 0.116(4) Uani 1 1 d G U . . .
H31B H 0.714583 0.678345 0.794254 0.139 Uiso 1 1 calc R U . . .
C32B C 0.7136(4) 0.64076(12) 0.8319(3) 0.113(4) Uani 1 1 d G U . . .
H32B H 0.700437 0.646376 0.868832 0.135 Uiso 1 1 calc R U . . .
N24A N 0.7814(5) 0.5293(2) 0.7263(6) 0.111(3) Uani 1 1 d . . . . .
H24B H 0.784535 0.544662 0.706969 0.133 Uiso 1 1 calc R U . . .
N26A N 0.8281(3) 0.49569(11) 0.5345(3) 0.114(3) Uani 1 1 d G . . . .
C44B C 0.8361(3) 0.47473(15) 0.4946(3) 0.113(4) Uani 1 1 d DG . . . .
C43B C 0.8323(3) 0.44809(13) 0.5134(4) 0.129(6) Uani 1 1 d G . . . .
H43B H 0.837764 0.433768 0.486195 0.154 Uiso 1 1 calc R U . . .
C42B C 0.8205(3) 0.44241(9) 0.5721(4) 0.123(5) Uani 1 1 d G . . . .
C41B C 0.8125(2) 0.46337(8) 0.6120(4) 0.120(5) Uani 1 1 d G . . . .
C45B C 0.8163(2) 0.49001(8) 0.5932(3) 0.105(4) Uani 1 1 d G . . . .
N25A N 0.8083(3) 0.51097(9) 0.6330(3) 0.106(3) Uani 1 1 d G . . . .
C38B C 0.7965(3) 0.50530(14) 0.6917(3) 0.115(4) Uani 1 1 d G . . . .
C39B C 0.7927(4) 0.47866(16) 0.7105(3) 0.127(5) Uani 1 1 d G . . . .
H39B H 0.784622 0.474776 0.750663 0.153 Uiso 1 1 calc R U . . .
C40B C 0.8007(3) 0.45770(12) 0.6707(4) 0.152(8) Uani 1 1 d G . . . .
H40B H 0.798087 0.439490 0.683565 0.182 Uiso 1 1 calc R U . . .
N27A N 0.8572(5) 0.5107(2) 0.4183(6) 0.112(3) Uani 1 1 d . . . . .
H27B H 0.855017 0.521397 0.449796 0.135 Uiso 1 1 calc R U . . .
N28A N 0.8680(4) 0.5516(2) 0.3726(5) 0.093(2) Uani 1 1 d . . . . .
N29A N 0.8763(5) 0.5951(2) 0.3385(5) 0.106(3) Uani 1 1 d . . . . .
H29A H 0.870453 0.599618 0.375781 0.127 Uiso 1 1 calc R U . . .
N31A N 0.8884(5) 0.64757(18) 0.5273(6) 0.110(3) Uani 1 1 d . . . . .
H31A H 0.891520 0.632265 0.507708 0.132 Uiso 1 1 calc R U . . .
N33A N 0.9886(5) 0.5697(2) 0.5039(6) 0.121(3) Uani 1 1 d . . . . .
H33B H 0.984597 0.587348 0.505174 0.145 Uiso 1 1 calc R U . . .
N35A N 1.0440(7) 0.6613(4) 0.4614(11) 0.167(7) Uani 1 1 d . . . . .
O1A O 0.3980(6) 0.6288(3) 0.3015(5) 0.141(3) Uani 1 1 d . . . . .
O2A O 0.4287(5) 0.6674(3) 0.2778(6) 0.156(4) Uani 1 1 d . . . . .
O3A O 0.4888(4) 0.56027(13) 0.5329(3) 0.0910(19) Uani 1 1 d . . . . .
O4A O 0.5862(4) 0.60240(15) 0.1710(4) 0.104(2) Uani 1 1 d . . . . .
O5A O 0.5606(5) 0.68819(19) 0.5219(5) 0.138(3) Uani 1 1 d . . . . .
O6A O 0.5993(5) 0.55355(16) 0.7323(4) 0.113(2) Uani 1 1 d . . . . .
O7A O 0.6926(3) 0.42138(14) 0.3998(3) 0.0899(18) Uani 1 1 d . . . . .
O8A O 0.7543(4) 0.57870(15) 0.1199(4) 0.101(2) Uani 1 1 d . . . . .
O9A O 0.7104(6) 0.70763(19) 0.6972(5) 0.134(3) Uani 1 1 d . . . . .
O10A O 0.7582(6) 0.5127(2) 0.8220(4) 0.136(3) Uani 1 1 d . . . . .
O11A O 0.8533(4) 0.46583(18) 0.3822(5) 0.137(4) Uani 1 1 d . . . . .
O12A O 0.8876(5) 0.6143(3) 0.2389(6) 0.145(4) Uani 1 1 d . . . . .
O13A O 0.8796(5) 0.6612(2) 0.6349(5) 0.140(3) Uani 1 1 d . . . . .
O14A O 1.0176(5) 0.5357(2) 0.4411(7) 0.185(5) Uani 1 1 d . . . . .
O15A O 1.0673(8) 0.6475(3) 0.5093(9) 0.180(5) Uani 1 1 d . . . . .
O16A O 1.0252(7) 0.6823(4) 0.4689(9) 0.198(6) Uani 1 1 d . . . . .
C9B C 0.7089(5) 0.4573(2) 0.3277(4) 0.081(3) Uani 1 1 d D . . . .
C10B C 0.7218(5) 0.4397(2) 0.2772(5) 0.080(3) Uani 1 1 d . . . . .
H10B H 0.721379 0.420589 0.281650 0.095 Uiso 1 1 calc R U . . .
C11B C 0.7350(5) 0.4517(2) 0.2211(5) 0.083(3) Uani 1 1 d . . . . .
C12B C 0.7362(5) 0.4801(2) 0.2141(4) 0.076(3) Uani 1 1 d . . . . .
C13B C 0.7491(5) 0.4945(2) 0.1595(6) 0.093(3) Uani 1 1 d . . . . .
H13B H 0.758480 0.484757 0.125201 0.112 Uiso 1 1 calc R U . . .
C14B C 0.7476(5) 0.5219(2) 0.1583(5) 0.082(3) Uani 1 1 d . . . . .
H14B H 0.756102 0.531747 0.123663 0.098 Uiso 1 1 calc R U . . .
C15B C 0.7325(4) 0.5355(2) 0.2119(5) 0.078(3) Uani 1 1 d . . . . .
C16B C 0.7209(5) 0.4952(2) 0.2673(5) 0.081(3) Uani 1 1 d . . . . .
C17B C 0.7347(5) 0.61161(15) 0.1980(5) 0.087(3) Uani 1 1 d D . . . .
C18B C 0.7366(6) 0.6337(2) 0.1564(5) 0.092(3) Uani 1 1 d . . . . .
H18B H 0.741386 0.631505 0.114539 0.111 Uiso 1 1 calc R U . . .
C19B C 0.7307(6) 0.6592(2) 0.1844(6) 0.099(3) Uani 1 1 d . . . . .
H19B H 0.728476 0.675189 0.160012 0.119 Uiso 1 1 calc R U . . .
C20B C 0.7280(5) 0.66103(19) 0.2505(5) 0.084(3) Uani 1 1 d . . . . .
C21B C 0.7237(5) 0.6869(2) 0.2856(6) 0.091(3) Uani 1 1 d . . . . .
C22B C 0.7218(6) 0.7116(2) 0.2497(6) 0.098(3) Uani 1 1 d . . . . .
H22B H 0.722203 0.711722 0.206384 0.117 Uiso 1 1 calc R U . . .
C23B C 0.7192(6) 0.7355(2) 0.2840(6) 0.108(4) Uani 1 1 d . . . . .
H23B H 0.719831 0.752510 0.263918 0.130 Uiso 1 1 calc R U . . .
C24B C 0.7154(6) 0.7348(2) 0.3512(6) 0.108(4) Uani 1 1 d . . . . .
H24C H 0.708872 0.751114 0.371688 0.130 Uiso 1 1 calc R U . . .
C25B C 0.7216(5) 0.7095(2) 0.3861(4) 0.094(3) Uani 1 1 d D . . . .
C26B C 0.7232(5) 0.7075(2) 0.4548(4) 0.088(3) Uani 1 1 d D . . . .
C27B C 0.7147(7) 0.7293(2) 0.4983(7) 0.114(4) Uani 1 1 d . . . . .
H27C H 0.708895 0.747205 0.482145 0.136 Uiso 1 1 calc R U . . .
C28B C 0.7146(7) 0.7254(3) 0.5635(7) 0.114(4) Uani 1 1 d . . . . .
H28B H 0.707724 0.740211 0.588851 0.137 Uiso 1 1 calc R U . . .
C29B C 0.7253(6) 0.6984(2) 0.5899(4) 0.099(3) Uani 1 1 d D . . . .
C46B C 0.8687(5) 0.5253(3) 0.3640(7) 0.112(4) Uani 1 1 d . . . . .
C47B C 0.8799(6) 0.5134(3) 0.3063(8) 0.115(4) Uani 1 1 d . . . . .
H47B H 0.882293 0.494275 0.303427 0.137 Uiso 1 1 calc R U . . .
C48B C 0.8872(6) 0.5291(5) 0.2544(8) 0.147(7) Uani 1 1 d . . . . .
H48B H 0.891145 0.520724 0.216418 0.176 Uiso 1 1 calc R U . . .
C49B C 0.8887(7) 0.5578(4) 0.2604(7) 0.129(5) Uani 1 1 d . . . . .
H49B H 0.895588 0.569887 0.228717 0.154 Uiso 1 1 calc R U . . .
C50B C 0.8778(5) 0.5666(3) 0.3241(7) 0.110(4) Uani 1 1 d . . . . .
O5W O 0.6674(5) 0.54987(18) 0.4877(4) 0.125(3) Uani 1 1 d . . . . .
O4W O 0.6982(4) 0.55894(16) 0.3663(4) 0.113(2) Uani 1 1 d . . . . .
O6W O 0.7848(5) 0.56054(16) 0.5604(4) 0.130(3) Uani 1 1 d . . . . .
S1C S 0.7253(3) 0.80732(7) 0.51034(19) 0.163(2) Uani 1 1 d D . . . .
O1C O 0.7250(9) 0.79172(18) 0.5675(5) 0.185(6) Uani 1 1 d . . . . .
O2C O 0.7061(10) 0.7938(2) 0.4502(6) 0.217(7) Uani 1 1 d . . . . .
O3C O 0.7121(12) 0.8343(3) 0.5106(6) 0.256(10) Uani 1 1 d . . . . .
F1C F 0.8305(13) 0.8216(5) 0.5745(14) 0.333(11) Uiso 1 1 d . . . . .
F2C F 0.8265(11) 0.7848(5) 0.5056(11) 0.316(10) Uiso 1 1 d . . . . .
F3C F 0.8132(12) 0.8247(5) 0.4526(12) 0.324(10) Uiso 1 1 d . . . . .
C1C C 0.8146(11) 0.8121(10) 0.522(2) 0.289(17) Uiso 1 1 d D . . . .
O1_1 O 0.4112(5) 0.6460(2) 0.6085(3) 0.144(3) Uiso 1 1 d D . . . .
C1_1 C 0.4138(9) 0.6341(3) 0.6673(4) 0.158(6) Uiso 1 1 d D . . . .
C2_1 C 0.4015(7) 0.6420(3) 0.7299(5) 0.169(6) Uiso 1 1 d D . . . .
C3_1 C 0.3274(8) 0.6493(5) 0.7128(10) 0.201(8) Uiso 1 1 d D . . . .
C4_1 C 0.4161(10) 0.6268(4) 0.7914(7) 0.189(8) Uiso 1 1 d D . . . .
O1_2 O 0.5696(3) 0.50194(14) 0.2111(3) 0.0910(18) Uiso 1 1 d D . . . .
C1_2 C 0.5724(5) 0.50126(18) 0.1475(3) 0.093(3) Uiso 1 1 d D . . . .
C2_2 C 0.5648(6) 0.47369(18) 0.1180(5) 0.123(4) Uiso 1 1 d D . . . .
C3_2 C 0.5031(7) 0.4607(4) 0.1327(9) 0.169(6) Uiso 1 1 d D . . . .
C4_2 C 0.5716(8) 0.4705(3) 0.0512(5) 0.144(5) Uiso 1 1 d D . . . .
O1_3 O 0.5522(5) 0.7419(2) 0.3143(4) 0.135(3) Uiso 1 1 d D . . . .
C1_3 C 0.5445(8) 0.7605(2) 0.3607(6) 0.143(5) Uiso 1 1 d D . . . .
C2_3 C 0.5347(9) 0.7884(3) 0.3332(8) 0.182(7) Uiso 1 1 d D . . . .
C3_3 C 0.5879(9) 0.7963(4) 0.2985(9) 0.174(7) Uiso 1 1 d D . . . .
C4_3 C 0.5263(17) 0.8095(5) 0.3805(12) 0.272(14) Uiso 1 1 d D . . . .
O1_4 O 0.6272(4) 0.45237(12) 0.7201(3) 0.098(2) Uiso 1 1 d D . . . .
C1_4 C 0.6166(6) 0.45227(19) 0.7814(3) 0.106(3) Uiso 1 1 d D . . . .
C2_4 C 0.6149(5) 0.42733(19) 0.8202(4) 0.113(4) Uiso 1 1 d D . . . .
C3_4 C 0.5987(8) 0.4281(3) 0.8841(5) 0.136(5) Uiso 1 1 d D . . . .
C4_4 C 0.6839(6) 0.4144(3) 0.8314(8) 0.142(5) Uiso 1 1 d D . . . .
O1_5 O 0.7478(4) 0.43754(13) 0.1683(4) 0.102(2) Uiso 1 1 d D . . . .
C1_5 C 0.7484(6) 0.40912(13) 0.1685(5) 0.107(3) Uiso 1 1 d D . . . .
C2_5 C 0.7570(7) 0.3972(2) 0.1077(4) 0.137(5) Uiso 1 1 d D . . . .
C3_5 C 0.7071(8) 0.4057(4) 0.0486(7) 0.162(6) Uiso 1 1 d D . . . .
C4_5 C 0.7597(12) 0.3667(2) 0.1127(11) 0.191(8) Uiso 1 1 d D . . . .
O1_6 O 0.6887(4) 0.59916(18) 0.9162(3) 0.131(3) Uiso 1 1 d D . . . .
C1_6 C 0.6632(7) 0.5801(2) 0.9525(6) 0.143(5) Uiso 1 1 d D . . . .
C2_6 C 0.6227(6) 0.5903(2) 0.9970(6) 0.148(5) Uiso 1 1 d D . . . .
C3_6 C 0.5709(8) 0.6093(3) 0.9587(8) 0.154(6) Uiso 1 1 d D . . . .
C4_6 C 0.5979(8) 0.5686(3) 1.0345(7) 0.133(4) Uiso 1 1 d D . . . .
O1_7 O 0.8136(4) 0.41537(16) 0.5889(5) 0.136(3) Uani 1 1 d D . . . .
C1_7 C 0.8069(8) 0.3945(2) 0.5444(5) 0.144(5) Uiso 1 1 d D . . . .
C2_7 C 0.7899(7) 0.3680(2) 0.5706(6) 0.149(5) Uiso 1 1 d D . . . .
C3_7 C 0.7331(7) 0.3735(4) 0.6027(8) 0.147(5) Uiso 1 1 d D . . . .
C4_7 C 0.7776(10) 0.3470(3) 0.5191(8) 0.173(7) Uiso 1 1 d D . . . .
O1_8 O 0.8935(6) 0.7143(3) 0.2808(6) 0.171(4) Uiso 1 1 d D . . . .
C1_8 C 0.9000(12) 0.7138(4) 0.2183(6) 0.212(9) Uiso 1 1 d D . . . .
C2_8 C 0.9117(11) 0.7381(4) 0.1809(11) 0.242(12) Uiso 1 1 d D . . . .
C3_8 C 0.8547(11) 0.7571(5) 0.1847(13) 0.217(10) Uiso 1 1 d D . . . .
C4_8 C 0.9667(17) 0.7540(8) 0.2239(18) 0.39(3) Uiso 1 1 d D . . . .
O1_9 O 0.9179(7) 0.5734(3) 0.7593(4) 0.176(4) Uiso 1 1 d D . . . .
C1_9 C 0.9148(17) 0.5892(5) 0.8120(7) 0.289(9) Uiso 1 1 d D . . . .
C2_9 C 0.9410(13) 0.5834(5) 0.8806(8) 0.289(9) Uiso 1 1 d D . . . .
C4_9 C 0.9052(15) 0.5879(8) 0.9330(12) 0.289(9) Uiso 1 1 d D . . . .
C3_9 C 0.9181(18) 0.5574(5) 0.9052(17) 0.289(9) Uiso 1 1 d D . . . .
O1_10 O 1.0512(8) 0.5849(3) 0.2405(4) 0.214(6) Uiso 1 1 d D . . . .
C1_10 C 1.0464(14) 0.5591(3) 0.2126(9) 0.226(10) Uiso 1 1 d D . . . .
C2_10 C 1.0499(13) 0.5592(6) 0.1448(9) 0.320(19) Uiso 1 1 d D . . . .
C3_10 C 1.050(2) 0.5334(6) 0.1080(18) 0.35(2) Uiso 1 1 d D . . . .
C4_10 C 1.1157(13) 0.5668(9) 0.1286(19) 0.34(2) Uiso 1 1 d D . . . .
C1R_11 C 0.5032(4) 0.73568(18) 0.5602(4) 0.176(7) Uiso 1 1 d D . . . .
H1_11 H 0.499922 0.719787 0.531486 0.211 Uiso 1 1 calc R U . . .
CL1_11 Cl 0.5022(6) 0.72584(14) 0.6367(3) 0.301(5) Uani 1 1 d D . . . .
CL3_11 Cl 0.4443(4) 0.76067(13) 0.5287(5) 0.278(4) Uani 1 1 d D . . . .
CL2_11 Cl 0.5715(4) 0.75649(14) 0.5559(4) 0.261(4) Uani 1 1 d D . . . .
C1R_12 C 0.7862(4) 0.49293(14) 0.9578(5) 0.190(8) Uiso 1 1 d D . . . .
H2_12 H 0.794298 0.493251 0.914437 0.228 Uiso 1 1 calc R U . . .
CL3_12 Cl 0.8007(7) 0.46222(18) 0.9981(5) 0.333(7) Uani 1 1 d D . . . .
CL1_12 Cl 0.7032(4) 0.49859(14) 0.9643(3) 0.225(3) Uani 1 1 d D . . . .
CL2_12 Cl 0.8221(4) 0.51919(16) 1.0079(3) 0.211(3) Uani 1 1 d D . . . .
C1R_14 C 0.8760(8) 0.6048(2) 1.0793(7) 0.197(8) Uiso 1 1 d D . . . .
H3_14 H 0.851562 0.607910 1.113417 0.237 Uiso 1 1 calc R U . . .
CL1_14 Cl 0.9429(8) 0.6278(3) 1.0904(8) 0.428(8) Uiso 1 1 d D . . . .
CL2_14 Cl 0.8208(6) 0.6133(3) 1.0081(5) 0.317(5) Uiso 1 1 d D . . . .
CL3_14 Cl 0.8986(7) 0.5706(2) 1.0817(7) 0.351(6) Uiso 1 1 d 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
K1 O1W 2.592(8) . ?
K1 O3W 2.723(10) . ?
K1 N19A 2.747(9) . ?
K1 N17A 3.031(10) . ?
K1 N18A 3.119(8) . ?
K1 N30A 3.234(7) . ?
K1 N31A 3.349(11) . ?
K1 O2W 3.428(12) . ?
K1 C50A 3.439(8) . ?
K1 C51A 3.472(6) . ?
C10A O3A 1.297(12) . ?
C10A N3A 1.442(14) . ?
C10A C8A 1.447(11) . ?
C20A O4A 1.291(13) . ?
C20A N5A 1.390(14) . ?
C20A C18A 1.5003(11) . ?
C21A N5A 1.446(14) . ?
C21A C22A 1.472(16) . ?
C21A C29A 1.492(17) . ?
C22A C23A 1.405(18) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.45(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.468(19) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.42(2) . ?
C25A C29A 1.447(16) . ?
C26A O1_3 1.371(14) . ?
C26A C27A 1.47(2) . ?
C27A C28A 1.422(17) . ?
C27A H27A 0.9500 . ?
C28A N6A 1.441(15) . ?
C28A C30A 1.5001(11) . ?
C29A N6A 1.438(16) . ?
C30A O5A 1.310(14) . ?
C30A N7A 1.390(15) . ?
C34A C35A 1.3900 . ?
C34A C33A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A N9A 1.363(10) . ?
C35A N8A 1.3900 . ?
N8A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A N7A 1.551(12) . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C36A O6A 1.298(14) . ?
C36A N9A 1.404(15) . ?
C36A C1B 1.527(12) . ?
C37A O7A 1.278(10) . ?
C37A N12A 1.401(12) . ?
C37A C9B 1.5004(11) . ?
C38A O8A 1.287(12) . ?
C38A N15A 1.425(13) . ?
C38A C17B 1.5003(11) . ?
C39A O9A 1.265(14) . ?
C39A N21A 1.385(16) . ?
C39A C29B 1.5002(11) . ?
C40A N24A 1.34(2) . ?
C40A O10A 1.35(2) . ?
C40A C36B 1.479(15) . ?
C41A O11A 1.393(14) . ?
C41A N27A 1.444(16) . ?
C41A C44B 1.5003(11) . ?
C42A O12A 1.295(18) . ?
C42A N29A 1.422(19) . ?
C42A C43A 1.54(2) . ?
C50A C49A 1.3900 . ?
C50A C51A 1.3900 . ?
C50A N31A 1.524(13) . ?
C49A C48A 1.3900 . ?
C49A H49A 0.9500 . ?
C48A C47A 1.3900 . ?
C48A H48A 0.9500 . ?
C47A C46A 1.3900 . ?
C47A H47A 0.9500 . ?
C46A C51A 1.3900 . ?
C46A C45A 1.3900 . ?
C51A N30A 1.3900 . ?
N30A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A O1_8 1.464(14) . ?
C52A O13A 1.296(17) . ?
C52A N31A 1.468(19) . ?
C52A C53A 1.477(15) . ?
C60A C59A 1.3900 . ?
C60A C61A 1.3900 . ?
C60A N33A 1.544(15) . ?
C59A C58A 1.3900 . ?
C59A H59A 0.9500 . ?
C58A C57A 1.3900 . ?
C58A H58A 0.9500 . ?
C57A C56A 1.3900 . ?
C57A H57A 0.9500 . ?
C56A C61A 1.3900 . ?
C56A C55A 1.3900 . ?
C61A N32A 1.3900 . ?
N32A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A O1_9 1.3510(11) . ?
C62A O14A 1.318(17) . ?
C62A N33A 1.381(17) . ?
C62A C63A 1.5002(11) . ?
C70A C69A 1.3900 . ?
C70A C71A 1.3900 . ?
C70A N35A 1.60(2) . ?
C69A C68A 1.3900 . ?
C69A H69A 0.9500 . ?
C68A C67A 1.3900 . ?
C68A H68A 0.9500 . ?
C67A C66A 1.3900 . ?
C67A H67A 0.9500 . ?
C66A C71A 1.3900 . ?
C66A C65A 1.3900 . ?
C71A N34A 1.3900 . ?
N34A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A O1_10 1.3506(11) . ?
N1A O1A 1.250(16) . ?
N1A O2A 1.259(15) . ?
N1A C1A 1.636(18) . ?
N2A C8A 1.3900 . ?
N2A C9A 1.3900 . ?
C8A C7A 1.3900 . ?
C7A C6A 1.3900 . ?
C7A H7A 0.9500 . ?
C6A O1_1 1.3514(11) . ?
C6A C5A 1.3900 . ?
C5A C9A 1.3900 . ?
C5A C4A 1.3900 . ?
C9A C1A 1.3900 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A H4A 0.9500 . ?
N3A C11A 1.451(13) . ?
N3A H3AA 0.8800 . ?
N4A C18A 1.389(13) . ?
N4A C19A 1.394(12) . ?
C18A C17A 1.438(14) . ?
C17A C16A 1.393(14) . ?
C17A H17A 0.9500 . ?
C16A O1_2 1.431(12) . ?
C16A C15A 1.471(15) . ?
C15A C19A 1.429(14) . ?
C15A C14A 1.486(14) . ?
C19A C11A 1.484(15) . ?
C11A C12A 1.397(14) . ?
C12A C13A 1.377(15) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.435(15) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
N5A H5A 0.8800 . ?
N7A H7AA 0.8800 . ?
N9A H9A 0.8800 . ?
N11A C7B 1.3900 . ?
N11A C8B 1.3900 . ?
C7B C6B 1.3900 . ?
C7B N12A 1.535(10) . ?
C6B C5B 1.3900 . ?
C6B H6B 0.9500 . ?
C5B C4B 1.3900 . ?
C5B H5B 0.9500 . ?
C4B C8B 1.3900 . ?
C4B C3B 1.3900 . ?
C8B N10A 1.3900 . ?
N10A C1B 1.3900 . ?
C1B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B O1_4 1.3525(11) . ?
N12A H12B 0.8800 . ?
N13A C9B 1.340(12) . ?
N13A C16B 1.399(13) . ?
N14A C16B 1.379(13) . ?
N14A C15B 1.381(13) . ?
N15A C15B 1.416(13) . ?
N15A H15A 0.8800 . ?
N16A N17A 1.335(12) . ?
N16A C17B 1.428(14) . ?
N17A C20B 1.387(13) . ?
N18A C25B 1.403(13) . ?
N18A C21B 1.406(14) . ?
N19A C26B 1.358(13) . ?
N19A N20A 1.445(13) . ?
N20A C29B 1.373(14) . ?
N21A C30B 1.495(12) . ?
N21A H21A 0.8800 . ?
N23A C36B 1.3900 . ?
N23A C37B 1.3900 . ?
C36B C35B 1.3900 . ?
C35B C34B 1.3900 . ?
C35B H35B 0.9500 . ?
C34B O1_6 1.3510(11) . ?
C34B C33B 1.3900 . ?
C33B C37B 1.3900 . ?
C33B C32B 1.3900 . ?
C37B N22A 1.3900 . ?
N22A C30B 1.3900 . ?
C30B C31B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
N24A C38B 1.481(13) . ?
N24A H24B 0.8800 . ?
N26A C44B 1.3900 . ?
N26A C45B 1.3900 . ?
C44B C43B 1.3900 . ?
C43B C42B 1.3900 . ?
C43B H43B 0.9500 . ?
C42B C41B 1.3900 . ?
C42B O1_7 1.405(10) . ?
C41B C45B 1.3900 . ?
C41B C40B 1.3900 . ?
C45B N25A 1.3900 . ?
N25A C38B 1.3900 . ?
C38B C39B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
N27A C46B 1.455(18) . ?
N27A H27B 0.8800 . ?
N28A C46B 1.316(16) . ?
N28A C50B 1.351(17) . ?
N29A C50B 1.448(17) . ?
N29A H29A 0.8800 . ?
N31A H31A 0.8800 . ?
N33A H33B 0.8800 . ?
N35A O16A 1.13(2) . ?
N35A O15A 1.25(2) . ?
C9B C10B 1.480(14) . ?
C10B C11B 1.448(15) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.414(15) . ?
C11B O1_5 1.427(12) . ?
C12B C13B 1.467(15) . ?
C12B C16B 1.477(14) . ?
C13B C14B 1.356(14) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.448(14) . ?
C14B H14B 0.9500 . ?
C17B C18B 1.429(15) . ?
C18B C19B 1.423(16) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.466(16) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.508(16) . ?
C21B C22B 1.451(16) . ?
C22B C23B 1.410(17) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.492(18) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.456(16) . ?
C24B H24C 0.9500 . ?
C25B C26B 1.5005(11) . ?
C26B C27B 1.476(16) . ?
C27B C28B 1.443(19) . ?
C27B H27C 0.9500 . ?
C28B C29B 1.454(17) . ?
C28B H28B 0.9500 . ?
C46B C47B 1.46(2) . ?
C47B C48B 1.41(2) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.43(2) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.53(2) . ?
C49B H49B 0.9500 . ?
S1C O3C 1.365(13) . ?
S1C O2C 1.449(14) . ?
S1C O1C 1.472(11) . ?
S1C C1C 1.790(19) . ?
F1C C1C 1.22(5) . ?
F2C C1C 1.44(4) . ?
F3C C1C 1.64(5) . ?
O1_1 C1_1 1.4073(11) . ?
C1_1 C2_1 1.5033(11) . ?
C2_1 C3_1 1.5100(11) . ?
C2_1 C4_1 1.5102(11) . ?
O1_2 C1_2 1.4077(11) . ?
C1_2 C2_2 1.5033(11) . ?
C2_2 C3_2 1.5101(11) . ?
C2_2 C4_2 1.5101(11) . ?
O1_3 C1_3 1.4072(11) . ?
C1_3 C2_3 1.5031(11) . ?
C2_3 C3_3 1.5099(11) . ?
C2_3 C4_3 1.5101(11) . ?
O1_4 C1_4 1.4081(11) . ?
C1_4 C2_4 1.5034(11) . ?
C2_4 C4_4 1.5100(11) . ?
C2_4 C3_4 1.5102(11) . ?
O1_5 C1_5 1.4076(11) . ?
C1_5 C2_5 1.5034(11) . ?
C2_5 C4_5 1.5101(11) . ?
C2_5 C3_5 1.5102(12) . ?
O1_6 C1_6 1.4074(11) . ?
C1_6 C2_6 1.5030(11) . ?
C2_6 C3_6 1.5101(11) . ?
C2_6 C4_6 1.5101(11) . ?
O1_7 C1_7 1.4072(11) . ?
C1_7 C2_7 1.5032(11) . ?
C2_7 C3_7 1.5101(11) . ?
C2_7 C4_7 1.5103(11) . ?
O1_8 C1_8 1.4071(11) . ?
C1_8 C2_8 1.5032(11) . ?
C2_8 C4_8 1.5099(11) . ?
C2_8 C3_8 1.5100(11) . ?
O1_9 C1_9 1.4071(11) . ?
C1_9 C2_9 1.5031(11) . ?
C2_9 C3_9 1.5100(11) . ?
C2_9 C4_9 1.5100(11) . ?
C4_9 C3_9 1.67(4) . ?
O1_10 C1_10 1.4072(11) . ?
C1_10 C2_10 1.5031(11) . ?
C2_10 C3_10 1.5099(11) . ?
C2_10 C4_10 1.5100(12) . ?
C1R_11 CL3_11 1.7497(11) . ?
C1R_11 CL2_11 1.7498(11) . ?
C1R_11 CL1_11 1.7499(11) . ?
C1R_11 H1_11 1.0000 . ?
C1R_12 CL2_12 1.7498(11) . ?
C1R_12 CL1_12 1.7498(11) . ?
C1R_12 CL3_12 1.7499(11) . ?
C1R_12 H2_12 1.0000 . ?
C1R_14 CL2_14 1.7501(12) . ?
C1R_14 CL1_14 1.7502(11) . ?
C1R_14 CL3_14 1.7503(11) . ?
C1R_14 H3_14 1.0000 . ?

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
O1W K1 O3W 81.0(2) . . ?
O1W K1 N19A 111.3(3) . . ?
O3W K1 N19A 143.0(3) . . ?
O1W K1 N17A 101.7(3) . . ?
O3W K1 N17A 99.7(3) . . ?
N19A K1 N17A 110.9(3) . . ?
O1W K1 N18A 122.5(3) . . ?
O3W K1 N18A 144.3(3) . . ?
N19A K1 N18A 58.5(3) . . ?
N17A K1 N18A 52.5(2) . . ?
O1W K1 N30A 152.6(2) . . ?
O3W K1 N30A 76.5(2) . . ?
N19A K1 N30A 96.1(2) . . ?
N17A K1 N30A 67.4(2) . . ?
N18A K1 N30A 72.1(2) . . ?
O1W K1 N31A 134.7(3) . . ?
O3W K1 N31A 75.2(3) . . ?
N19A K1 N31A 71.8(3) . . ?
N17A K1 N31A 119.8(3) . . ?
N18A K1 N31A 98.2(2) . . ?
N30A K1 N31A 52.9(3) . . ?
O1W K1 O2W 70.4(3) . . ?
O3W K1 O2W 68.9(3) . . ?
N19A K1 O2W 82.3(3) . . ?
N17A K1 O2W 166.6(2) . . ?
N18A K1 O2W 140.7(2) . . ?
N30A K1 O2W 114.6(2) . . ?
N31A K1 O2W 65.3(3) . . ?
O1W K1 C50A 157.6(2) . . ?
O3W K1 C50A 95.2(2) . . ?
N19A K1 C50A 59.8(2) . . ?
N17A K1 C50A 100.7(2) . . ?
N18A K1 C50A 72.4(2) . . ?
N30A K1 C50A 42.16(8) . . ?
N31A K1 C50A 25.9(2) . . ?
O2W K1 C50A 87.6(2) . . ?
O1W K1 C51A 175.9(2) . . ?
O3W K1 C51A 95.0(2) . . ?
N19A K1 C51A 72.5(2) . . ?
N17A K1 C51A 77.9(2) . . ?
N18A K1 C51A 60.51(18) . . ?
N30A K1 C51A 23.6 . . ?
N31A K1 C51A 44.2(2) . . ?
O2W K1 C51A 109.2(2) . . ?
C50A K1 C51A 23.2 . . ?
O3A C10A N3A 130.5(8) . . ?
O3A C10A C8A 114.8(9) . . ?
N3A C10A C8A 114.6(8) . . ?
O4A C20A N5A 124.8(7) . . ?
O4A C20A C18A 123.6(10) . . ?
N5A C20A C18A 111.5(10) . . ?
N5A C21A C22A 120.5(10) . . ?
N5A C21A C29A 114.2(10) . . ?
C22A C21A C29A 125.3(9) . . ?
C23A C22A C21A 118.8(12) . . ?
C23A C22A H22A 120.6 . . ?
C21A C22A H22A 120.6 . . ?
C22A C23A C24A 118.2(13) . . ?
C22A C23A H23A 120.9 . . ?
C24A C23A H23A 120.9 . . ?
C23A C24A C25A 123.0(12) . . ?
C23A C24A H24A 118.5 . . ?
C25A C24A H24A 118.5 . . ?
C26A C25A C29A 113.2(12) . . ?
C26A C25A C24A 125.4(11) . . ?
C29A C25A C24A 121.4(13) . . ?
O1_3 C26A C25A 114.4(14) . . ?
O1_3 C26A C27A 121.4(13) . . ?
C25A C26A C27A 124.2(10) . . ?
C28A C27A C26A 121.0(12) . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C27A C28A N6A 116.2(10) . . ?
C27A C28A C30A 119.5(12) . . ?
N6A C28A C30A 124.3(9) . . ?
N6A C29A C25A 124.1(12) . . ?
N6A C29A C21A 122.8(8) . . ?
C25A C29A C21A 113.0(12) . . ?
O5A C30A N7A 114.8(10) . . ?
O5A C30A C28A 122.4(11) . . ?
N7A C30A C28A 122.8(10) . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
N9A C35A N8A 114.7(6) . . ?
N9A C35A C34A 125.3(6) . . ?
N8A C35A C34A 120.0 . . ?
C35A N8A C31A 120.0 . . ?
C32A C31A N8A 120.0 . . ?
C32A C31A N7A 128.9(6) . . ?
N8A C31A N7A 111.1(6) . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
O6A C36A N9A 128.6(10) . . ?
O6A C36A C1B 116.3(10) . . ?
N9A C36A C1B 115.0(9) . . ?
O7A C37A N12A 118.9(7) . . ?
O7A C37A C9B 123.8(8) . . ?
N12A C37A C9B 117.2(8) . . ?
O8A C38A N15A 125.7(7) . . ?
O8A C38A C17B 123.8(9) . . ?
N15A C38A C17B 110.5(8) . . ?
O9A C39A N21A 118.4(9) . . ?
O9A C39A C29B 127.4(11) . . ?
N21A C39A C29B 114.1(10) . . ?
N24A C40A O10A 126.5(12) . . ?
N24A C40A C36B 121.5(14) . . ?
O10A C40A C36B 112.0(15) . . ?
O11A C41A N27A 112.1(9) . . ?
O11A C41A C44B 128.3(10) . . ?
N27A C41A C44B 119.7(11) . . ?
O12A C42A N29A 127.7(16) . . ?
O12A C42A C43A 121.8(15) . . ?
N29A C42A C43A 110.5(13) . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A N31A 116.0(6) . . ?
C51A C50A N31A 123.6(6) . . ?
C49A C50A K1 124.8(2) . . ?
C51A C50A K1 79.7(2) . . ?
N31A C50A K1 73.8(5) . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C51A C46A C47A 120.0 . . ?
C51A C46A C45A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C46A C51A N30A 120.0 . . ?
C46A C51A C50A 120.0 . . ?
N30A C51A C50A 120.0 . . ?
C46A C51A K1 126.1(2) . . ?
N30A C51A K1 68.6(2) . . ?
C50A C51A K1 77.1(2) . . ?
C43A N30A C51A 120.0 . . ?
C43A N30A K1 117.1(2) . . ?
C51A N30A K1 87.8(2) . . ?
C44A C43A N30A 120.0 . . ?
C44A C43A C42A 119.5(9) . . ?
N30A C43A C42A 120.5(9) . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A O1_8 111.1(8) . . ?
C46A C45A O1_8 128.6(8) . . ?
O13A C52A N31A 129.4(12) . . ?
O13A C52A C53A 109.5(14) . . ?
N31A C52A C53A 121.1(11) . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A N33A 123.7(5) . . ?
C61A C60A N33A 115.6(5) . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C61A C56A C57A 120.0 . . ?
C61A C56A C55A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
N32A C61A C56A 120.0 . . ?
N32A C61A C60A 120.0 . . ?
C56A C61A C60A 120.0 . . ?
C61A N32A C53A 120.0 . . ?
C54A C53A N32A 120.0 . . ?
C54A C53A C52A 129.5(8) . . ?
N32A C53A C52A 110.0(8) . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
O1_9 C55A C54A 120.2(7) . . ?
O1_9 C55A C56A 119.3(7) . . ?
C54A C55A C56A 120.0 . . ?
O14A C62A N33A 119.7(11) . . ?
O14A C62A C63A 112.5(12) . . ?
N33A C62A C63A 127.8(12) . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A N35A 119.8(9) . . ?
C71A C70A N35A 119.7(9) . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C71A C66A C67A 120.0 . . ?
C71A C66A C65A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
N34A C71A C66A 120.0 . . ?
N34A C71A C70A 120.0 . . ?
C66A C71A C70A 120.0 . . ?
C71A N34A C63A 120.0 . . ?
C64A C63A N34A 120.0 . . ?
C64A C63A C62A 128.1(8) . . ?
N34A C63A C62A 111.9(8) . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
O1_10 C65A C64A 123.9(10) . . ?
O1_10 C65A C66A 116.1(10) . . ?
C64A C65A C66A 120.0 . . ?
O1A N1A O2A 114.8(16) . . ?
O1A N1A C1A 120.4(10) . . ?
O2A N1A C1A 124.8(13) . . ?
C8A N2A C9A 120.0 . . ?
N2A C8A C7A 120.0 . . ?
N2A C8A C10A 114.6(6) . . ?
C7A C8A C10A 125.4(6) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
O1_1 C6A C7A 113.7(6) . . ?
O1_1 C6A C5A 126.3(6) . . ?
C7A C6A C5A 120.0 . . ?
C6A C5A C9A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C1A C9A N2A 120.0 . . ?
C1A C9A C5A 120.0 . . ?
N2A C9A C5A 120.0 . . ?
C2A C1A C9A 120.0 . . ?
C2A C1A N1A 112.4(5) . . ?
C9A C1A N1A 126.9(5) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C10A N3A C11A 126.4(8) . . ?
C10A N3A H3AA 116.8 . . ?
C11A N3A H3AA 116.8 . . ?
C18A N4A C19A 118.3(8) . . ?
N4A C18A C17A 126.7(7) . . ?
N4A C18A C20A 120.7(10) . . ?
C17A C18A C20A 112.6(10) . . ?
C16A C17A C18A 114.3(9) . . ?
C16A C17A H17A 122.8 . . ?
C18A C17A H17A 122.8 . . ?
C17A C16A O1_2 119.6(9) . . ?
C17A C16A C15A 121.1(9) . . ?
O1_2 C16A C15A 119.3(8) . . ?
C19A C15A C16A 120.3(8) . . ?
C19A C15A C14A 115.5(9) . . ?
C16A C15A C14A 124.2(9) . . ?
N4A C19A C15A 118.9(9) . . ?
N4A C19A C11A 120.3(8) . . ?
C15A C19A C11A 120.7(8) . . ?
C12A C11A N3A 122.2(9) . . ?
C12A C11A C19A 122.7(9) . . ?
N3A C11A C19A 115.1(8) . . ?
C13A C12A C11A 115.6(10) . . ?
C13A C12A H12A 122.2 . . ?
C11A C12A H12A 122.2 . . ?
C12A C13A C14A 126.1(9) . . ?
C12A C13A H13A 116.9 . . ?
C14A C13A H13A 116.9 . . ?
C13A C14A C15A 119.0(9) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C20A N5A C21A 126.0(9) . . ?
C20A N5A H5A 117.0 . . ?
C21A N5A H5A 117.0 . . ?
C29A N6A C28A 121.3(8) . . ?
C30A N7A C31A 126.4(8) . . ?
C30A N7A H7AA 116.8 . . ?
C31A N7A H7AA 116.8 . . ?
C35A N9A C36A 125.5(9) . . ?
C35A N9A H9A 117.3 . . ?
C36A N9A H9A 117.3 . . ?
C7B N11A C8B 120.0 . . ?
N11A C7B C6B 120.0 . . ?
N11A C7B N12A 112.2(4) . . ?
C6B C7B N12A 127.8(4) . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C4B C8B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C8B C4B C3B 120.0 . . ?
N10A C8B C4B 120.0 . . ?
N10A C8B N11A 120.0 . . ?
C4B C8B N11A 120.0 . . ?
C8B N10A C1B 120.0 . . ?
N10A C1B C2B 120.0 . . ?
N10A C1B C36A 110.2(6) . . ?
C2B C1B C36A 129.8(6) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
O1_4 C3B C2B 107.4(4) . . ?
O1_4 C3B C4B 132.6(4) . . ?
C2B C3B C4B 120.0 . . ?
C37A N12A C7B 135.0(7) . . ?
C37A N12A H12B 112.5 . . ?
C7B N12A H12B 112.5 . . ?
C9B N13A C16B 117.2(8) . . ?
C16B N14A C15B 119.0(9) . . ?
C15B N15A C38A 127.5(8) . . ?
C15B N15A H15A 116.2 . . ?
C38A N15A H15A 116.2 . . ?
N17A N16A C17B 123.1(8) . . ?
N16A N17A C20B 115.9(9) . . ?
N16A N17A K1 111.4(6) . . ?
C20B N17A K1 131.8(7) . . ?
C25B N18A C21B 123.9(8) . . ?
C25B N18A K1 112.9(6) . . ?
C21B N18A K1 123.2(6) . . ?
C26B N19A N20A 123.4(8) . . ?
C26B N19A K1 128.6(7) . . ?
N20A N19A K1 108.0(6) . . ?
C29B N20A N19A 125.2(9) . . ?
C39A N21A C30B 128.3(9) . . ?
C39A N21A H21A 115.9 . . ?
C30B N21A H21A 115.9 . . ?
C36B N23A C37B 120.0 . . ?
N23A C36B C35B 120.0 . . ?
N23A C36B C40A 107.8(9) . . ?
C35B C36B C40A 132.2(9) . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
O1_6 C34B C35B 113.3(6) . . ?
O1_6 C34B C33B 126.0(6) . . ?
C35B C34B C33B 120.0 . . ?
C37B C33B C34B 120.0 . . ?
C37B C33B C32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
N22A C37B C33B 120.0 . . ?
N22A C37B N23A 120.0 . . ?
C33B C37B N23A 120.0 . . ?
C37B N22A C30B 120.0 . . ?
C31B C30B N22A 120.0 . . ?
C31B C30B N21A 132.8(6) . . ?
N22A C30B N21A 106.8(6) . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C40A N24A C38B 132.9(11) . . ?
C40A N24A H24B 113.6 . . ?
C38B N24A H24B 113.6 . . ?
C44B N26A C45B 120.0 . . ?
N26A C44B C43B 120.0 . . ?
N26A C44B C41A 116.7(7) . . ?
C43B C44B C41A 123.3(7) . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B O1_7 121.0(6) . . ?
C43B C42B O1_7 118.9(6) . . ?
C42B C41B C45B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C45B C41B C40B 120.0 . . ?
C41B C45B N25A 120.0 . . ?
C41B C45B N26A 120.0 . . ?
N25A C45B N26A 120.0 . . ?
C38B N25A C45B 120.0 . . ?
N25A C38B C39B 120.0 . . ?
N25A C38B N24A 114.3(6) . . ?
C39B C38B N24A 125.3(6) . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C41A N27A C46B 134.4(11) . . ?
C41A N27A H27B 112.8 . . ?
C46B N27A H27B 112.8 . . ?
C46B N28A C50B 115.2(12) . . ?
C42A N29A C50B 124.7(13) . . ?
C42A N29A H29A 117.7 . . ?
C50B N29A H29A 117.7 . . ?
C52A N31A C50A 134.2(9) . . ?
C52A N31A K1 115.7(7) . . ?
C50A N31A K1 80.3(5) . . ?
C52A N31A H31A 112.9 . . ?
C50A N31A H31A 112.9 . . ?
K1 N31A H31A 70.1 . . ?
C62A N33A C60A 137.6(10) . . ?
C62A N33A H33B 111.2 . . ?
C60A N33A H33B 111.2 . . ?
O16A N35A O15A 117(2) . . ?
O16A N35A C70A 116.9(19) . . ?
O15A N35A C70A 125.9(15) . . ?
N13A C9B C10B 121.7(7) . . ?
N13A C9B C37A 115.5(8) . . ?
C10B C9B C37A 122.8(9) . . ?
C11B C10B C9B 119.3(8) . . ?
C11B C10B H10B 120.3 . . ?
C9B C10B H10B 120.3 . . ?
C12B C11B O1_5 113.0(9) . . ?
C12B C11B C10B 120.9(8) . . ?
O1_5 C11B C10B 126.0(9) . . ?
C11B C12B C13B 125.7(9) . . ?
C11B C12B C16B 113.8(9) . . ?
C13B C12B C16B 120.5(9) . . ?
C14B C13B C12B 119.7(10) . . ?
C14B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
C13B C14B C15B 117.2(10) . . ?
C13B C14B H14B 121.4 . . ?
C15B C14B H14B 121.4 . . ?
N14A C15B N15A 111.0(9) . . ?
N14A C15B C14B 125.5(9) . . ?
N15A C15B C14B 123.5(9) . . ?
N14A C16B N13A 114.9(9) . . ?
N14A C16B C12B 118.1(10) . . ?
N13A C16B C12B 127.0(9) . . ?
N16A C17B C18B 124.0(7) . . ?
N16A C17B C38A 118.7(9) . . ?
C18B C17B C38A 117.3(10) . . ?
C19B C18B C17B 112.8(10) . . ?
C19B C18B H18B 123.6 . . ?
C17B C18B H18B 123.6 . . ?
C18B C19B C20B 120.4(9) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
N17A C20B C19B 123.6(9) . . ?
N17A C20B C21B 111.2(9) . . ?
C19B C20B C21B 125.1(9) . . ?
N18A C21B C22B 123.6(10) . . ?
N18A C21B C20B 120.3(9) . . ?
C22B C21B C20B 116.1(10) . . ?
C23B C22B C21B 114.7(11) . . ?
C23B C22B H22B 122.6 . . ?
C21B C22B H22B 122.6 . . ?
C22B C23B C24B 121.4(10) . . ?
C22B C23B H23B 119.3 . . ?
C24B C23B H23B 119.3 . . ?
C25B C24B C23B 121.5(10) . . ?
C25B C24B H24C 119.2 . . ?
C23B C24B H24C 119.2 . . ?
N18A C25B C24B 114.5(8) . . ?
N18A C25B C26B 121.3(8) . . ?
C24B C25B C26B 124.2(10) . . ?
N19A C26B C27B 112.9(9) . . ?
N19A C26B C25B 118.8(9) . . ?
C27B C26B C25B 128.3(9) . . ?
C28B C27B C26B 124.5(10) . . ?
C28B C27B H27C 117.8 . . ?
C26B C27B H27C 117.8 . . ?
C27B C28B C29B 119.0(11) . . ?
C27B C28B H28B 120.5 . . ?
C29B C28B H28B 120.5 . . ?
N20A C29B C28B 115.0(9) . . ?
N20A C29B C39A 121.9(10) . . ?
C28B C29B C39A 123.1(11) . . ?
N28A C46B N27A 111.4(12) . . ?
N28A C46B C47B 122.1(15) . . ?
N27A C46B C47B 126.4(14) . . ?
C48B C47B C46B 122.7(14) . . ?
C48B C47B H47B 118.6 . . ?
C46B C47B H47B 118.6 . . ?
C47B C48B C49B 118.7(13) . . ?
C47B C48B H48B 120.7 . . ?
C49B C48B H48B 120.7 . . ?
C48B C49B C50B 111.3(15) . . ?
C48B C49B H49B 124.3 . . ?
C50B C49B H49B 124.3 . . ?
N28A C50B N29A 110.6(11) . . ?
N28A C50B C49B 129.8(14) . . ?
N29A C50B C49B 119.6(15) . . ?
O3C S1C O2C 116.4(8) . . ?
O3C S1C O1C 118.2(8) . . ?
O2C S1C O1C 118.5(7) . . ?
O3C S1C C1C 93.7(19) . . ?
O2C S1C C1C 104.0(19) . . ?
O1C S1C C1C 98.8(17) . . ?
F1C C1C F2C 125(4) . . ?
F1C C1C F3C 132(4) . . ?
F2C C1C F3C 95(3) . . ?
F1C C1C S1C 103(3) . . ?
F2C C1C S1C 94(2) . . ?
F3C C1C S1C 97(2) . . ?
C6A O1_1 C1_1 139.0(10) . . ?
O1_1 C1_1 C2_1 138.3(12) . . ?
C1_1 C2_1 C3_1 101.7(14) . . ?
C1_1 C2_1 C4_1 130.0(14) . . ?
C3_1 C2_1 C4_1 108.7(10) . . ?
C1_2 O1_2 C16A 124.0(7) . . ?
O1_2 C1_2 C2_2 115.1(7) . . ?
C1_2 C2_2 C3_2 107.7(11) . . ?
C1_2 C2_2 C4_2 119.2(10) . . ?
C3_2 C2_2 C4_2 115.4(12) . . ?
C26A O1_3 C1_3 117.0(12) . . ?
O1_3 C1_3 C2_3 109.9(11) . . ?
C1_3 C2_3 C3_3 113.4(14) . . ?
C1_3 C2_3 C4_3 112.7(15) . . ?
C3_3 C2_3 C4_3 112.0(18) . . ?
C3B O1_4 C1_4 137.7(6) . . ?
O1_4 C1_4 C2_4 124.7(7) . . ?
C1_4 C2_4 C4_4 107.3(10) . . ?
C1_4 C2_4 C3_4 122.8(9) . . ?
C4_4 C2_4 C3_4 104.6(10) . . ?
C1_5 O1_5 C11B 119.6(8) . . ?
O1_5 C1_5 C2_5 113.3(8) . . ?
C1_5 C2_5 C4_5 109.8(12) . . ?
C1_5 C2_5 C3_5 117.0(11) . . ?
C4_5 C2_5 C3_5 110.4(14) . . ?
C34B O1_6 C1_6 127.9(8) . . ?
O1_6 C1_6 C2_6 117.9(9) . . ?
C1_6 C2_6 C3_6 105.5(11) . . ?
C1_6 C2_6 C4_6 114.4(10) . . ?
C3_6 C2_6 C4_6 117.9(12) . . ?
C42B O1_7 C1_7 121.3(10) . . ?
O1_7 C1_7 C2_7 111.8(9) . . ?
C1_7 C2_7 C3_7 106.8(11) . . ?
C1_7 C2_7 C4_7 109.1(11) . . ?
C3_7 C2_7 C4_7 117.4(13) . . ?
C1_8 O1_8 C45A 131.3(14) . . ?
O1_8 C1_8 C2_8 125.5(18) . . ?
C1_8 C2_8 C4_8 105(2) . . ?
C1_8 C2_8 C3_8 104.3(19) . . ?
C4_8 C2_8 C3_8 96(2) . . ?
C55A O1_9 C1_9 128.4(14) . . ?
O1_9 C1_9 C2_9 130.0(19) . . ?
C1_9 C2_9 C3_9 117(3) . . ?
C1_9 C2_9 C4_9 128(2) . . ?
C3_9 C2_9 C4_9 67.3(19) . . ?
C2_9 C4_9 C3_9 56.4(10) . . ?
C2_9 C3_9 C4_9 56.4(10) . . ?
C65A O1_10 C1_10 126.1(14) . . ?
O1_10 C1_10 C2_10 114.3(16) . . ?
C1_10 C2_10 C3_10 122(2) . . ?
C1_10 C2_10 C4_10 119(3) . . ?
C3_10 C2_10 C4_10 89(3) . . ?
CL3_11 C1R_11 CL2_11 92.4(6) . . ?
CL3_11 C1R_11 CL1_11 114.7(8) . . ?
CL2_11 C1R_11 CL1_11 113.6(8) . . ?
CL3_11 C1R_11 H1_11 111.6 . . ?
CL2_11 C1R_11 H1_11 111.6 . . ?
CL1_11 C1R_11 H1_11 111.6 . . ?
CL2_12 C1R_12 CL1_12 95.7(5) . . ?
CL2_12 C1R_12 CL3_12 109.3(7) . . ?
CL1_12 C1R_12 CL3_12 98.8(7) . . ?
CL2_12 C1R_12 H2_12 116.6 . . ?
CL1_12 C1R_12 H2_12 116.6 . . ?
CL3_12 C1R_12 H2_12 116.6 . . ?
CL2_14 C1R_14 CL1_14 106.6(11) . . ?
CL2_14 C1R_14 CL3_14 111.6(10) . . ?
CL1_14 C1R_14 CL3_14 115.8(11) . . ?
CL2_14 C1R_14 H3_14 107.5 . . ?
CL1_14 C1R_14 H3_14 107.5 . . ?
CL3_14 C1R_14 H3_14 107.5 . . ?

_refine_diff_density_max         1.161
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.121



_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_ba_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1561026'
_audit_update_record             
;
2017-07-08 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C161 H151 N35 O26 Ba1, 2(C1 F3 O3 S1), 6(C1 H1 Cl3), 7(H2 O)'
_chemical_formula_sum            'C169 H171 Ba Cl18 F6 N35 O39 S2'
_chemical_formula_weight         4269.96

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'
Ba Ba -1.0456 8.4617 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   21.6820(6)
_cell_length_b                   23.7632(9)
_cell_length_c                   26.0862(7)
_cell_angle_alpha                70.405(3)
_cell_angle_beta                 78.648(2)
_cell_angle_gamma                75.477(3)
_cell_volume                     12163.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17330
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      60.68

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             4380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.839
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            78956
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         50.433
_diffrn_reflns_theta_full        50.433
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             25179
_reflns_number_gt                13996
_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 2.1 b32, Rigaku 2014'
_computing_cell_refinement       'CrystalClear 2.1 b32, Rigaku 2014'
_computing_data_reduction        'CrystalClear 2.1 b32, Rigaku 2014'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.1000P)²] 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         25179
_refine_ls_number_parameters     1756
_refine_ls_number_restraints     727
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.1517
_refine_ls_wR_factor_ref         0.4009
_refine_ls_wR_factor_gt          0.3653
_refine_ls_goodness_of_fit_ref   1.747
_refine_ls_restrained_S_all      1.730
_refine_ls_shift/su_max          0.001
_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
BA1 Ba 0.32726(4) 0.38272(4) 0.68660(3) 0.0962(4) Uani 1 1 d . . . . .
S1C S 0.4176(5) 0.4703(4) 0.7417(3) 0.246(5) Uani 1 1 d D . . . .
F1C F 0.3594(5) 0.5685(5) 0.7043(4) 0.169(4) Uiso 1 1 d D . . . .
F2C F 0.3118(8) 0.5137(7) 0.7745(6) 0.254(7) Uiso 1 1 d D . . . .
F3C F 0.3875(9) 0.5520(9) 0.7848(7) 0.281(8) Uiso 1 1 d D . . . .
O1A O -0.0142(8) 0.4049(9) 0.6388(7) 0.198(8) Uani 1 1 d . . . . .
O1C O 0.4106(6) 0.4483(6) 0.7002(6) 0.174(5) Uani 1 1 d . . . . .
O1W O 0.2273(5) 0.4062(5) 0.6247(4) 0.125(3) Uani 1 1 d . . . . .
O2A O -0.0640(7) 0.4252(9) 0.7107(8) 0.186(6) Uani 1 1 d . . . . .
O2C O 0.4837(7) 0.4886(7) 0.7267(7) 0.193(6) Uiso 1 1 d D . . . .
O2W O 0.3667(5) 0.3267(5) 0.6023(4) 0.122(3) Uani 1 1 d . . . . .
O3A O 0.1413(7) 0.4988(7) 0.4414(7) 0.155(5) Uani 1 1 d . . . . .
O3C O 0.4372(8) 0.4251(7) 0.7969(7) 0.193(6) Uiso 1 1 d . . . . .
O3W O 0.2890(5) 0.2774(5) 0.6966(6) 0.157(5) Uani 1 1 d . . . . .
O4A O 0.1511(7) 0.2219(7) 0.7437(6) 0.158(5) Uani 1 1 d . . . . .
O4W O 0.3950(5) 0.4525(4) 0.5904(4) 0.113(3) Uani 1 1 d . . . . .
O5A O 0.0567(6) 0.6016(5) 0.6719(5) 0.138(4) Uani 1 1 d . . . . .
O5W O 0.4628(4) 0.3280(4) 0.6679(3) 0.103(3) Uani 1 1 d . . . . .
O6A O 0.2881(7) 0.5716(7) 0.3938(6) 0.147(5) Uani 1 1 d . . . . .
O6W O 0.2304(5) 0.4022(4) 0.7669(3) 0.118(3) Uani 1 1 d . . . . .
O7A O 0.4404(6) 0.1240(5) 0.5232(5) 0.144(4) Uani 1 1 d . . . . .
O7W O 0.2747(5) 0.5038(4) 0.6557(4) 0.111(3) Uani 1 1 d . . . . .
O8A O 0.2220(5) 0.1008(5) 0.8971(4) 0.123(4) Uani 1 1 d . . . . .
O9A O 0.1503(6) 0.7155(6) 0.6682(4) 0.144(4) Uani 1 1 d . . . . .
O10A O 0.4616(5) 0.5775(5) 0.3874(4) 0.120(3) Uani 1 1 d . . . . .
O11A O 0.5422(5) 0.1434(5) 0.5922(4) 0.115(3) Uani 1 1 d . . . . .
O12A O 0.3891(4) 0.2993(5) 0.7741(4) 0.102(3) Uani 1 1 d . . . . .
O13A O 0.2311(7) 0.0626(5) 1.0335(5) 0.142(4) Uani 1 1 d . . . . .
O14A O 0.5941(6) -0.0399(7) 0.8649(6) 0.158(5) Uani 1 1 d . . . . .
O15A O 0.4464(8) 0.1177(9) 0.9906(7) 0.187(7) Uani 1 1 d D . . . .
O16A O 0.4359(7) 0.2121(8) 0.9855(7) 0.188(6) Uani 1 1 d D . . . .
N1A N -0.0418(12) 0.4405(13) 0.6646(10) 0.184(9) Uani 1 1 d . . . . .
N3A N 0.1297(8) 0.4220(9) 0.5233(7) 0.147(6) Uani 1 1 d . . . . .
H3AA H 0.110255 0.414549 0.557120 0.176 Uiso 1 1 calc R U . . .
N4A N 0.1567(4) 0.3212(4) 0.6060(4) 0.121(4) Uani 1 1 d G U . . .
C18A C 0.1649(4) 0.2680(5) 0.6498(3) 0.128(5) Uani 1 1 d G U . . .
C17A C 0.1963(5) 0.2130(4) 0.6404(4) 0.114(5) Uani 1 1 d G U . . .
H17A H 0.201827 0.176683 0.670297 0.137 Uiso 1 1 calc R U . . .
C16A C 0.2196(4) 0.2113(4) 0.5872(4) 0.139(6) Uani 1 1 d G U . . .
C15A C 0.2115(3) 0.2645(4) 0.5435(3) 0.128(5) Uani 1 1 d G U . . .
C19A C 0.1800(3) 0.3195(4) 0.5529(3) 0.126(5) Uani 1 1 d G U . . .
C11A C 0.1719(5) 0.3727(4) 0.5091(4) 0.133(6) Uani 1 1 d G U . . .
C12A C 0.1952(5) 0.3709(5) 0.4559(4) 0.148(6) Uani 1 1 d G U . . .
H12A H 0.189691 0.407280 0.426037 0.178 Uiso 1 1 calc R U . . .
C13A C 0.2267(5) 0.3160(6) 0.4466(3) 0.151(7) Uani 1 1 d G U . . .
H13A H 0.242596 0.314775 0.410221 0.181 Uiso 1 1 calc R U . . .
C14A C 0.2348(4) 0.2628(5) 0.4903(4) 0.146(6) Uani 1 1 d G U . . .
H14A H 0.256261 0.225206 0.483890 0.175 Uiso 1 1 calc R U . . .
N5A N 0.1124(6) 0.3275(6) 0.7111(6) 0.127(4) Uani 1 1 d . . . . .
H5A H 0.115194 0.360222 0.682774 0.153 Uiso 1 1 calc R U . . .
N6A N 0.0766(4) 0.4410(4) 0.7182(3) 0.115(4) Uani 1 1 d G U . . .
C28A C 0.0558(4) 0.5012(4) 0.7187(4) 0.118(5) Uani 1 1 d G U . . .
C27A C 0.0165(5) 0.5143(4) 0.7639(5) 0.135(6) Uani 1 1 d G U . . .
H27A H 0.002218 0.555382 0.764286 0.162 Uiso 1 1 calc R U . . .
C26A C -0.0020(4) 0.4673(5) 0.8086(4) 0.139(6) Uani 1 1 d G U . . .
C25A C 0.0189(3) 0.4072(4) 0.8081(3) 0.140(6) Uani 1 1 d G U . . .
C29A C 0.0582(3) 0.3941(4) 0.7629(3) 0.123(5) Uani 1 1 d G U . . .
C21A C 0.0790(4) 0.3339(4) 0.7624(4) 0.126(5) Uani 1 1 d G U . . .
C22A C 0.0606(5) 0.2870(4) 0.8070(5) 0.149(6) Uani 1 1 d G U . . .
H22A H 0.074844 0.245888 0.806678 0.178 Uiso 1 1 calc R U . . .
C23A C 0.0213(5) 0.3001(5) 0.8522(4) 0.162(7) Uani 1 1 d G U . . .
H23A H 0.008687 0.268013 0.882777 0.195 Uiso 1 1 calc R U . . .
C24A C 0.0004(5) 0.3602(5) 0.8528(3) 0.154(7) Uani 1 1 d G U . . .
H24A H -0.026421 0.369214 0.883661 0.184 Uiso 1 1 calc R U . . .
N7A N 0.1234(6) 0.5288(6) 0.6351(7) 0.112(4) Uani 1 1 d . . . . .
H7AA H 0.136964 0.489019 0.644046 0.134 Uiso 1 1 calc R U . . .
N8A N 0.1919(7) 0.5270(6) 0.5563(6) 0.115(4) Uani 1 1 d . . . . .
N9A N 0.2619(6) 0.5127(6) 0.4847(6) 0.112(4) Uani 1 1 d . . . . .
H9A H 0.273233 0.475261 0.506151 0.135 Uiso 1 1 calc R U . . .
N11A N 0.3608(4) 0.3077(4) 0.5034(3) 0.107(4) Uani 1 1 d G U . . .
C7B C 0.3897(4) 0.2504(3) 0.4981(4) 0.117(5) Uani 1 1 d G U . . .
C6B C 0.4151(4) 0.2439(4) 0.4467(4) 0.122(5) Uani 1 1 d G U . . .
H6B H 0.434902 0.204710 0.443136 0.147 Uiso 1 1 calc R U . . .
C5B C 0.4116(4) 0.2948(4) 0.4005(3) 0.139(6) Uani 1 1 d G U . . .
H5B H 0.428932 0.290353 0.365376 0.167 Uiso 1 1 calc R U . . .
C4B C 0.3826(3) 0.3521(4) 0.4058(3) 0.124(5) Uani 1 1 d G U . . .
C8B C 0.3572(2) 0.3586(3) 0.4572(3) 0.114(5) Uani 1 1 d G U . . .
N10A N 0.3283(4) 0.4160(3) 0.4624(3) 0.117(4) Uani 1 1 d G U . . .
C1B C 0.3247(4) 0.4668(3) 0.4162(4) 0.129(6) Uani 1 1 d G U . . .
C2B C 0.3501(5) 0.4604(4) 0.3648(3) 0.139(6) Uani 1 1 d G U . . .
H2B H 0.347699 0.495126 0.333247 0.167 Uiso 1 1 calc R U . . .
C3B C 0.3791(5) 0.4030(5) 0.3596(3) 0.146(6) Uani 1 1 d G U . . .
N12A N 0.3888(6) 0.2084(7) 0.5472(5) 0.116(4) Uani 1 1 d . . . . .
H12B H 0.372952 0.220817 0.576216 0.139 Uiso 1 1 calc R U . . .
N14A N 0.3131(4) 0.1486(3) 0.7385(3) 0.118(4) Uani 1 1 d G U . . .
C15B C 0.2967(4) 0.1185(4) 0.7935(3) 0.120(5) Uani 1 1 d G U . . .
C14B C 0.3158(5) 0.0556(4) 0.8135(3) 0.128(5) Uani 1 1 d G U . . .
H14B H 0.304548 0.035047 0.851071 0.153 Uiso 1 1 calc R U . . .
C13B C 0.3512(5) 0.0227(3) 0.7786(3) 0.135(6) Uani 1 1 d G U . . .
H13B H 0.364264 -0.020289 0.792269 0.162 Uiso 1 1 calc R U . . .
C12B C 0.3676(3) 0.0528(3) 0.7236(3) 0.129(5) Uani 1 1 d G U . . .
C16B C 0.3485(3) 0.1158(3) 0.7036(3) 0.118(5) Uani 1 1 d G U . . .
N13A N 0.3649(4) 0.1458(3) 0.6486(3) 0.114(4) Uani 1 1 d G U . . .
C9B C 0.4004(4) 0.1130(4) 0.6137(3) 0.126(5) Uani 1 1 d G U . . .
C10B C 0.4195(4) 0.0500(4) 0.6337(4) 0.132(5) Uani 1 1 d G U . . .
H10B H 0.443731 0.027554 0.609857 0.158 Uiso 1 1 calc R U . . .
C11B C 0.4031(4) 0.0199(3) 0.6887(4) 0.142(6) Uani 1 1 d G U . . .
N15A N 0.2640(6) 0.1634(6) 0.8173(5) 0.119(4) Uani 1 1 d . . . . .
H15A H 0.266004 0.201595 0.799005 0.143 Uiso 1 1 calc R U . . .
N16A N 0.2097(6) 0.2587(6) 0.8457(5) 0.100(3) Uani 1 1 d . . . . .
N17A N 0.1843(6) 0.3125(5) 0.8568(4) 0.100(3) Uani 1 1 d . . . . .
N18A N 0.1350(5) 0.4239(5) 0.8678(4) 0.090(3) Uani 1 1 d . . . . .
N19A N 0.1688(5) 0.5169(5) 0.7843(5) 0.092(3) Uani 1 1 d . . . . .
N20A N 0.1845(6) 0.5632(6) 0.7383(5) 0.103(4) Uani 1 1 d . . . . .
N21A N 0.2347(7) 0.6417(6) 0.6545(5) 0.120(4) Uani 1 1 d . . . . .
H21A H 0.256722 0.605526 0.670679 0.144 Uiso 1 1 calc R U . . .
N23A N 0.3624(3) 0.5986(3) 0.5035(3) 0.099(3) Uani 1 1 d G U . . .
C36B C 0.3879(4) 0.6144(4) 0.4486(3) 0.101(4) Uani 1 1 d G U . . .
C35B C 0.3736(4) 0.6745(4) 0.4156(2) 0.111(5) Uani 1 1 d G U . . .
H35B H 0.391099 0.685268 0.378028 0.133 Uiso 1 1 calc R U . . .
C34B C 0.3338(4) 0.7187(3) 0.4375(2) 0.112(5) Uani 1 1 d G U . . .
C33B C 0.3083(3) 0.7029(2) 0.4924(2) 0.098(4) Uani 1 1 d G U . . .
C37B C 0.3226(3) 0.6429(2) 0.5254(2) 0.107(4) Uani 1 1 d G U . . .
N22A N 0.2970(4) 0.6271(3) 0.5804(2) 0.124(4) Uani 1 1 d G U . . .
C30B C 0.2572(4) 0.6714(4) 0.6023(3) 0.125(5) Uani 1 1 d G U . . .
C31B C 0.2430(4) 0.7314(4) 0.5693(3) 0.126(5) Uani 1 1 d G U . . .
H31B H 0.215769 0.761655 0.584304 0.151 Uiso 1 1 calc R U . . .
C32B C 0.2685(4) 0.7472(3) 0.5144(3) 0.121(5) Uani 1 1 d G U . . .
H32B H 0.258755 0.788235 0.491825 0.145 Uiso 1 1 calc R U . . .
N24A N 0.4330(5) 0.5074(6) 0.4688(5) 0.100(3) Uani 1 1 d . . . . .
H24B H 0.410857 0.503244 0.501520 0.120 Uiso 1 1 calc R U . . .
N26A N 0.4996(3) 0.3010(3) 0.5482(2) 0.094(3) Uani 1 1 d G U . . .
C44B C 0.5312(4) 0.2433(3) 0.5455(3) 0.103(4) Uani 1 1 d G U . . .
C43B C 0.5630(4) 0.2354(3) 0.4959(3) 0.107(4) Uani 1 1 d G U . . .
H43B H 0.584567 0.195905 0.494074 0.128 Uiso 1 1 calc R U . . .
C42B C 0.5631(4) 0.2853(3) 0.4489(3) 0.124(5) Uani 1 1 d G U . . .
C41B C 0.5315(3) 0.3430(3) 0.4516(2) 0.111(4) Uani 1 1 d G U . . .
C45B C 0.4997(2) 0.3509(3) 0.5012(2) 0.098(4) Uani 1 1 d G U . . .
N25A N 0.4681(3) 0.4087(3) 0.5038(3) 0.100(3) Uani 1 1 d G U . . .
C38B C 0.4683(4) 0.4586(3) 0.4569(3) 0.106(4) Uani 1 1 d G U . . .
C39B C 0.5001(4) 0.4507(3) 0.4073(3) 0.108(4) Uani 1 1 d G U . . .
H39B H 0.500178 0.484758 0.375171 0.130 Uiso 1 1 calc R U . . .
C40B C 0.5317(4) 0.3929(3) 0.4046(2) 0.131(5) Uani 1 1 d G U . . .
H40B H 0.553401 0.387514 0.370702 0.157 Uiso 1 1 calc R U . . .
N27A N 0.5012(5) 0.2117(6) 0.6418(5) 0.101(3) Uani 1 1 d . . . . .
H27B H 0.489214 0.250935 0.637978 0.122 Uiso 1 1 calc R U . . .
N28A N 0.4590(6) 0.2016(5) 0.7309(5) 0.105(4) Uani 1 1 d . U . . .
N29A N 0.4132(6) 0.1959(5) 0.8213(4) 0.110(4) Uani 1 1 d . . . . .
H29A H 0.409891 0.170714 0.854832 0.132 Uiso 1 1 calc R U . . .
N31A N 0.3160(7) 0.1120(7) 0.9862(5) 0.117(4) Uani 1 1 d . . . . .
N33A N 0.4990(10) -0.0116(6) 0.9144(6) 0.129(5) Uani 1 1 d . . . . .
H33B H 0.481467 0.011847 0.935444 0.155 Uiso 1 1 calc R U . . .
N35A N 0.4691(10) 0.1622(9) 0.9815(9) 0.176(9) Uani 1 1 d D . . . .
C1A C -0.0414(5) 0.5061(6) 0.6435(4) 0.177(8) Uani 1 1 d G U . . .
C2A C -0.0866(5) 0.5425(8) 0.6708(5) 0.184(8) Uani 1 1 d G U . . .
H2A H -0.106801 0.524700 0.706402 0.220 Uiso 1 1 calc R U . . .
C3A C -0.1023(5) 0.6051(8) 0.6461(6) 0.183(9) Uani 1 1 d G U . . .
H3A H -0.133138 0.630034 0.664732 0.219 Uiso 1 1 calc R U . . .
C4A C -0.0727(5) 0.6312(5) 0.5940(6) 0.188(8) Uani 1 1 d G U . . .
H4A H -0.083395 0.673993 0.577070 0.225 Uiso 1 1 calc R U . . .
C5A C -0.0275(4) 0.5948(4) 0.5667(5) 0.163(7) Uani 1 1 d G U . . .
C9A C -0.0119(4) 0.5322(4) 0.5914(4) 0.168(7) Uani 1 1 d G U . . .
N2A N 0.0333(5) 0.4957(5) 0.5641(5) 0.150(6) Uani 1 1 d G U . . .
C8A C 0.0629(5) 0.5219(7) 0.5120(5) 0.154(7) Uani 1 1 d G U . . .
C7A C 0.0472(6) 0.5844(7) 0.4873(4) 0.162(7) Uani 1 1 d G U . . .
H7A H 0.067429 0.602266 0.451687 0.194 Uiso 1 1 calc R U . . .
C6A C 0.0020(6) 0.6209(5) 0.5146(5) 0.171(8) Uani 1 1 d G U . . .
C1C C 0.3634(10) 0.5348(9) 0.7527(8) 0.276(16) Uiso 1 1 d D . . . .
C10A C 0.1159(11) 0.4794(13) 0.4904(11) 0.145(7) Uani 1 1 d . . . . .
C17B C 0.1969(6) 0.2093(7) 0.8825(6) 0.087(4) Uani 1 1 d . . . . .
C18B C 0.1614(7) 0.2076(7) 0.9322(6) 0.099(4) Uani 1 1 d . . . . .
H18B H 0.156138 0.169785 0.958664 0.118 Uiso 1 1 calc R U . . .
C19B C 0.1335(8) 0.2613(7) 0.9433(6) 0.108(5) Uani 1 1 d . . . . .
H19B H 0.106172 0.262045 0.976445 0.130 Uiso 1 1 calc R U . . .
C20A C 0.1408(8) 0.2694(10) 0.7054(8) 0.122(6) Uani 1 1 d . . . . .
C20B C 0.1466(7) 0.3147(6) 0.9045(5) 0.099(4) Uani 1 1 d . . . . .
C21B C 0.1211(7) 0.3758(6) 0.9102(6) 0.094(4) Uani 1 1 d . . . . .
C22B C 0.0910(8) 0.3815(7) 0.9604(7) 0.132(6) Uani 1 1 d . . . . .
H22B H 0.086259 0.346671 0.991008 0.159 Uiso 1 1 calc R U . . .
C23B C 0.0678(9) 0.4403(9) 0.9647(7) 0.139(6) Uani 1 1 d . . . . .
H23B H 0.045642 0.446289 0.998251 0.167 Uiso 1 1 calc R U . . .
C24B C 0.0772(7) 0.4885(8) 0.9203(7) 0.119(5) Uani 1 1 d . . . . .
H24C H 0.059100 0.528756 0.922018 0.142 Uiso 1 1 calc R U . . .
C25B C 0.1121(8) 0.4800(7) 0.8736(6) 0.112(5) Uani 1 1 d . . . . .
C26B C 0.1256(7) 0.5336(7) 0.8238(5) 0.097(4) Uani 1 1 d . . . . .
C27B C 0.1003(8) 0.5917(7) 0.8211(7) 0.118(5) Uani 1 1 d . . . . .
H27C H 0.072165 0.602396 0.850705 0.141 Uiso 1 1 calc R U . . .
C28B C 0.1159(9) 0.6337(7) 0.7757(7) 0.121(5) Uani 1 1 d . . . . .
H28B H 0.095903 0.675126 0.771380 0.145 Uiso 1 1 calc R U . . .
C29B C 0.1609(8) 0.6189(7) 0.7340(6) 0.100(4) Uani 1 1 d . . . . .
C30A C 0.0775(8) 0.5495(9) 0.6730(7) 0.109(5) Uani 1 1 d . . . . .
C31A C 0.1530(9) 0.5632(9) 0.5823(9) 0.118(5) Uani 1 1 d . . . . .
C32A C 0.1341(9) 0.6264(9) 0.5630(9) 0.128(6) Uani 1 1 d . . . . .
H32A H 0.104155 0.650383 0.583078 0.154 Uiso 1 1 calc R U . . .
C33A C 0.1650(11) 0.6503(8) 0.5095(10) 0.134(6) Uani 1 1 d . . . . .
H33A H 0.155379 0.693088 0.492247 0.161 Uiso 1 1 calc R U . . .
C34A C 0.2082(8) 0.6145(10) 0.4817(7) 0.120(5) Uani 1 1 d . . . . .
H34A H 0.229439 0.631159 0.446227 0.144 Uiso 1 1 calc R U . . .
C35A C 0.2186(8) 0.5537(8) 0.5080(9) 0.108(5) Uani 1 1 d . . . . .
C36A C 0.2902(8) 0.5264(11) 0.4276(11) 0.120(6) Uani 1 1 d . . . . .
C37A C 0.4096(9) 0.1508(10) 0.5549(8) 0.126(6) Uani 1 1 d . . . . .
C38A C 0.2290(7) 0.1510(8) 0.8677(7) 0.101(4) Uani 1 1 d . . . . .
C39A C 0.1819(11) 0.6639(8) 0.6824(7) 0.121(6) Uani 1 1 d . . . . .
C40A C 0.4298(7) 0.5657(9) 0.4312(7) 0.107(5) Uani 1 1 d . . . . .
C41A C 0.5292(7) 0.1949(8) 0.5936(5) 0.101(5) Uani 1 1 d . . . . .
C42A C 0.3852(7) 0.2553(8) 0.8168(6) 0.095(4) Uani 1 1 d . . . . .
C46B C 0.4909(7) 0.1719(7) 0.6946(6) 0.102(4) Uani 1 1 d . U . . .
C47B C 0.5088(8) 0.1084(7) 0.7090(7) 0.116(5) Uani 1 1 d . U . . .
H47B H 0.528681 0.089473 0.681475 0.139 Uiso 1 1 calc R U . . .
C48B C 0.4983(8) 0.0737(8) 0.7610(7) 0.122(5) Uani 1 1 d . U . . .
H48B H 0.513904 0.030827 0.771512 0.146 Uiso 1 1 calc R U . . .
C49B C 0.4630(8) 0.1034(7) 0.7996(6) 0.113(5) Uani 1 1 d . U . . .
H49B H 0.450756 0.080918 0.836325 0.135 Uiso 1 1 calc R U . . .
C50A C 0.2911(4) 0.1659(3) 0.9985(3) 0.115(5) Uani 1 1 d G U . . .
C49A C 0.2552(5) 0.1701(4) 1.0480(3) 0.120(5) Uani 1 1 d G U . . .
H49A H 0.246022 0.134311 1.075779 0.144 Uiso 1 1 calc R U . . .
C48A C 0.2329(5) 0.2266(5) 1.0569(3) 0.151(6) Uani 1 1 d G U . . .
H48A H 0.208433 0.229516 1.090708 0.181 Uiso 1 1 calc R U . . .
C47A C 0.2464(4) 0.2790(4) 1.0163(3) 0.133(6) Uani 1 1 d G U . . .
H47A H 0.231158 0.317647 1.022346 0.160 Uiso 1 1 calc R U . . .
C46A C 0.2822(3) 0.2748(3) 0.9668(2) 0.110(5) Uani 1 1 d G U . . .
C51A C 0.3046(3) 0.2182(3) 0.9579(2) 0.102(4) Uani 1 1 d G U . . .
N30A N 0.3404(3) 0.2140(3) 0.9085(3) 0.099(3) Uani 1 1 d G U . . .
C43A C 0.3539(4) 0.2664(4) 0.8679(2) 0.096(4) Uani 1 1 d G U . . .
C44A C 0.3316(4) 0.3229(3) 0.8767(3) 0.111(5) Uani 1 1 d G U . . .
H44A H 0.340802 0.358719 0.848965 0.133 Uiso 1 1 calc R U . . .
C45A C 0.2957(4) 0.3271(3) 0.9262(3) 0.114(5) Uani 1 1 d G U . . .
C50B C 0.4464(7) 0.1686(7) 0.7812(7) 0.104(4) Uani 1 1 d . U . . .
C52A C 0.2854(11) 0.0658(10) 1.0023(8) 0.125(7) Uani 1 1 d . . . . .
C60A C 0.4592(4) -0.0475(5) 0.9092(4) 0.126(5) Uani 1 1 d G U . . .
C59A C 0.4850(5) -0.0936(6) 0.8850(4) 0.146(6) Uani 1 1 d G U . . .
H59A H 0.528373 -0.098256 0.868563 0.175 Uiso 1 1 calc R U . . .
C58A C 0.4472(7) -0.1330(5) 0.8849(4) 0.162(7) Uani 1 1 d G U . . .
H58A H 0.464838 -0.164561 0.868403 0.194 Uiso 1 1 calc R U . . .
C57A C 0.3838(6) -0.1262(4) 0.9090(4) 0.166(7) Uani 1 1 d G U . . .
H57A H 0.357963 -0.153156 0.908982 0.200 Uiso 1 1 calc R U . . .
C56A C 0.3580(4) -0.0801(3) 0.9332(3) 0.131(5) Uani 1 1 d G U . . .
C61A C 0.3958(4) -0.0407(3) 0.9333(3) 0.122(5) Uani 1 1 d G U . . .
N32A N 0.3700(5) 0.0055(3) 0.9575(3) 0.117(4) Uani 1 1 d G U . . .
C53A C 0.3065(5) 0.0122(4) 0.9816(3) 0.128(6) Uani 1 1 d G U . . .
C54A C 0.2688(4) -0.0271(5) 0.9816(4) 0.136(6) Uani 1 1 d G U . . .
H54A H 0.225391 -0.022505 0.998030 0.163 Uiso 1 1 calc R U . . .
C55A C 0.2945(4) -0.0733(5) 0.9574(4) 0.137(6) Uani 1 1 d G U . . .
C62A C 0.5601(13) -0.0079(10) 0.8918(8) 0.130(6) Uani 1 1 d . . . . .
C70A C 0.5375(5) 0.1642(5) 0.9593(4) 0.137(6) Uani 1 1 d G U . . .
C69A C 0.5633(8) 0.2082(5) 0.9672(5) 0.165(7) Uani 1 1 d G U . . .
H69A H 0.537038 0.236361 0.985068 0.198 Uiso 1 1 calc R U . . .
C68A C 0.6275(8) 0.2109(5) 0.9491(5) 0.170(8) Uani 1 1 d G U . . .
H68A H 0.645118 0.241020 0.954457 0.203 Uiso 1 1 calc R U . . .
C67A C 0.6659(6) 0.1697(5) 0.9230(5) 0.161(7) Uani 1 1 d G U . . .
H67A H 0.709791 0.171583 0.910553 0.193 Uiso 1 1 calc R U . . .
C66A C 0.6401(4) 0.1257(4) 0.9151(3) 0.146(6) Uani 1 1 d G U . . .
C71A C 0.5759(4) 0.1229(4) 0.9333(3) 0.142(6) Uani 1 1 d G U . . .
N34A N 0.5501(5) 0.0789(5) 0.9254(4) 0.130(5) Uani 1 1 d G U . . .
C63A C 0.5886(7) 0.0376(4) 0.8993(4) 0.127(6) Uani 1 1 d G U . . .
C64A C 0.6528(6) 0.0404(5) 0.8811(4) 0.146(6) Uani 1 1 d G U . . .
H64A H 0.679011 0.012222 0.863283 0.175 Uiso 1 1 calc R U . . .
C65A C 0.6785(4) 0.0844(5) 0.8890(4) 0.151(7) Uani 1 1 d G U . . .
S1D S -0.0154(4) 0.3083(2) 1.0875(2) 0.200(3) Uani 1 1 d D . . . .
F1D F -0.0643(11) 0.3519(10) 0.9945(11) 0.314(10) Uiso 1 1 d D . . . .
F2D F -0.1323(11) 0.3654(10) 1.0636(9) 0.283(8) Uiso 1 1 d D . . . .
F3D F -0.0987(11) 0.2719(11) 1.0597(10) 0.313(10) Uiso 1 1 d D . . . .
O1D O -0.0374(7) 0.2766(6) 1.1447(6) 0.167(5) Uiso 1 1 d . . . . .
O2D O -0.0015(7) 0.3673(7) 1.0803(6) 0.164(4) Uiso 1 1 d . . . . .
O3D O 0.0378(8) 0.2692(7) 1.0652(7) 0.197(6) Uiso 1 1 d . . . . .
C1D C -0.0841(11) 0.3254(13) 1.0472(11) 0.244(13) Uiso 1 1 d D . . . .
CL1_14 Cl 0.0488(6) 0.1117(5) 1.2019(5) 0.304(5) Uiso 1 1 d D . . . .
CL2_14 Cl -0.0233(6) 0.1038(5) 1.1279(5) 0.322(5) Uiso 1 1 d D . . . .
CL3_14 Cl 0.1084(4) 0.1159(3) 1.0930(3) 0.209(3) Uiso 1 1 d D . . . .
C1CL_14 C 0.0372(4) 0.1381(7) 1.1326(4) 0.191(9) Uiso 1 1 d D . . . .
H2_14 H 0.023252 0.183511 1.120579 0.229 Uiso 1 1 calc R U . . .
CL1_15 Cl -0.1810(6) 0.2514(5) 0.6338(5) 0.307(5) Uiso 1 1 d D . . . .
CL2_15 Cl -0.2398(7) 0.2703(6) 0.7365(6) 0.368(7) Uiso 1 1 d D . . . .
CL3_15 Cl -0.1409(7) 0.3343(6) 0.6692(6) 0.363(6) Uiso 1 1 d D . . . .
C1CL_15 C -0.2076(8) 0.3052(7) 0.6696(6) 0.225(11) Uiso 1 1 d D . . . .
H5_15 H -0.241179 0.338893 0.650510 0.270 Uiso 1 1 calc R U . . .
CL1_16 Cl 0.6711(7) -0.0404(6) 0.7272(5) 0.339(6) Uiso 1 1 d D . . . .
CL2_16 Cl 0.7010(7) -0.1628(6) 0.7938(6) 0.341(6) Uiso 1 1 d D . . . .
CL3_16 Cl 0.7736(4) -0.0798(4) 0.7957(4) 0.248(3) Uiso 1 1 d D . . . .
C1CL_16 C 0.6971(5) -0.0871(5) 0.7900(6) 0.192(9) Uiso 1 1 d D . . . .
H3_16 H 0.665860 -0.076664 0.820750 0.230 Uiso 1 1 calc R U . . .
CL1_17 Cl 0.5751(3) -0.0190(3) 0.5240(3) 0.201(2) Uiso 1 1 d D . . . .
CL2_17 Cl 0.6219(4) 0.0025(4) 0.6080(3) 0.225(3) Uiso 1 1 d D . . . .
CL3_17 Cl 0.6526(4) 0.0729(4) 0.5015(4) 0.258(4) Uiso 1 1 d D . . . .
C1CL_17 C 0.5915(5) 0.0379(4) 0.5450(3) 0.155(7) Uiso 1 1 d D . . . .
H1_17 H 0.551578 0.068974 0.548763 0.185 Uiso 1 1 calc R U . . .
CL1_19 Cl -0.0524(7) -0.0070(6) 1.0868(6) 0.362(6) Uiso 1 1 d D . . . .
CL2_19 Cl -0.0821(6) -0.0581(5) 1.0106(5) 0.320(5) Uiso 1 1 d D . . . .
CL3_19 Cl -0.0464(6) -0.1350(5) 1.1124(5) 0.312(5) Uiso 1 1 d D . . . .
C1CL_19 C -0.0876(9) -0.0621(5) 1.0795(5) 0.293(17) Uiso 1 1 d D . . . .
H6_19 H -0.133704 -0.056658 1.095771 0.351 Uiso 1 1 calc R U . . .
CL1_20 Cl 0.3898(5) 0.6384(4) 0.2816(4) 0.271(4) Uiso 1 1 d D . . . .
CL2_20 Cl 0.4363(5) 0.7408(5) 0.2041(5) 0.284(4) Uiso 1 1 d D . . . .
CL3_20 Cl 0.3823(7) 0.6590(6) 0.1715(6) 0.344(6) Uiso 1 1 d D . . . .
C1CL_20 C 0.4294(8) 0.6656(6) 0.2157(4) 0.290(16) Uiso 1 1 d D . . . .
H4_20 H 0.473027 0.639449 0.212189 0.348 Uiso 1 1 calc R U . . .
O1_1 O -0.0158(8) 0.6838(7) 0.4850(6) 0.187(5) Uiso 1 1 d D . . . .
C1_1 C 0.0100(10) 0.7080(9) 0.4302(6) 0.188(9) Uiso 1 1 d D . . . .
C2_1 C -0.0338(15) 0.7683(9) 0.4088(9) 0.33(2) Uiso 1 1 d D . . . .
C3_1 C -0.014(2) 0.7949(19) 0.3482(9) 0.33(2) Uiso 1 1 d D . . . .
C4_1 C -0.038(2) 0.8120(12) 0.4407(12) 0.303(17) Uiso 1 1 d D . . . .
O1_2 O 0.2456(6) 0.1574(5) 0.5752(5) 0.146(4) Uiso 1 1 d D . . . .
C1_2 C 0.2381(10) 0.1011(5) 0.6140(6) 0.158(7) Uiso 1 1 d D . . . .
C2_2 C 0.2604(9) 0.0508(6) 0.5877(6) 0.164(7) Uiso 1 1 d D . . . .
C3_2 C 0.2648(12) -0.0109(8) 0.6306(8) 0.193(9) Uiso 1 1 d D . . . .
C4_2 C 0.2216(11) 0.0612(12) 0.5421(8) 0.211(10) Uiso 1 1 d D . . . .
O1_3 O -0.0451(6) 0.4766(6) 0.8543(6) 0.161(4) Uiso 1 1 d D . . . .
C1_3 C -0.0712(10) 0.5368(6) 0.8551(7) 0.175(8) Uiso 1 1 d D . . . .
C2_3 C -0.1108(10) 0.5266(9) 0.9104(8) 0.227(11) Uiso 1 1 d D . . . .
C3_3 C -0.1363(16) 0.5896(9) 0.9166(13) 0.251(13) Uiso 1 1 d D . . . .
C4_3 C -0.1649(12) 0.4940(13) 0.9178(17) 0.300(17) Uiso 1 1 d D . . . .
O1_4 O 0.4053(7) 0.3963(6) 0.3098(6) 0.179(5) Uiso 1 1 d D . . . .
C1_4 C 0.4055(11) 0.4451(8) 0.2609(7) 0.205(10) Uiso 1 1 d D . . . .
C2_4 C 0.4587(11) 0.4250(9) 0.2205(9) 0.249(13) Uiso 1 1 d D . . . .
C3_4 C 0.461(2) 0.4824(12) 0.1728(12) 0.299(17) Uiso 1 1 d D . . . .
C4_4 C 0.4426(18) 0.3716(11) 0.2106(15) 0.323(19) Uiso 1 1 d D . . . .
O1_5 O 0.4218(6) -0.0421(6) 0.7089(5) 0.156(4) Uiso 1 1 d D . . . .
C1_5 C 0.4606(9) -0.0755(6) 0.6746(6) 0.157(7) Uiso 1 1 d D . . . .
C2_5 C 0.4862(9) -0.1388(7) 0.7094(7) 0.190(9) Uiso 1 1 d D . . . .
C3_5 C 0.5307(10) -0.1352(10) 0.7455(8) 0.187(9) Uiso 1 1 d D . . . .
C4_5 C 0.5197(11) -0.1753(9) 0.6708(8) 0.193(9) Uiso 1 1 d D . . . .
O1_6 O 0.3193(5) 0.7779(5) 0.4042(4) 0.120(3) Uiso 1 1 d D . . . .
C1_6 C 0.3375(7) 0.7926(6) 0.3472(4) 0.116(5) Uiso 1 1 d D . . . .
C2_6 C 0.3201(9) 0.8603(6) 0.3210(6) 0.188(9) Uiso 1 1 d D . . . .
C3_6 C 0.3381(10) 0.8788(9) 0.2596(6) 0.161(7) Uiso 1 1 d D . . . .
C4_6 C 0.2499(9) 0.8849(14) 0.3357(13) 0.238(12) Uiso 1 1 d D . . . .
O1_7 O 0.5924(6) 0.2798(5) 0.3988(5) 0.139(4) Uiso 1 1 d D . . . .
C1_7 C 0.6242(8) 0.2224(6) 0.3931(6) 0.148(6) Uiso 1 1 d D . . . .
C2_7 C 0.6514(11) 0.2326(9) 0.3338(6) 0.199(9) Uiso 1 1 d D . . . .
C3_7 C 0.6785(14) 0.1723(9) 0.3224(11) 0.225(11) Uiso 1 1 d D . . . .
C4_7 C 0.6071(15) 0.2774(16) 0.2938(13) 0.323(19) Uiso 1 1 d D . . . .
O1_8 O 0.2764(5) 0.3830(4) 0.9356(4) 0.107(3) Uiso 1 1 d D . . . .
C1_8 C 0.2873(7) 0.4377(4) 0.8956(5) 0.111(5) Uiso 1 1 d D . . . .
C2_8 C 0.2602(8) 0.4883(5) 0.9211(5) 0.139(6) Uiso 1 1 d D . . . .
C3_8 C 0.2958(10) 0.4766(10) 0.9691(7) 0.182(8) Uiso 1 1 d D . . . .
C4_8 C 0.2619(10) 0.5500(7) 0.8793(7) 0.160(7) Uiso 1 1 d D . . . .
O1_9 O 0.2581(6) -0.1134(6) 0.9592(5) 0.163(5) Uiso 1 1 d D . . . .
C1_9 C 0.1947(6) -0.1085(8) 0.9855(7) 0.157(7) Uiso 1 1 d D . . . .
C2_9 C 0.1659(9) -0.1552(8) 0.9764(9) 0.218(11) Uiso 1 1 d D . . . .
C3_9 C 0.1007(10) -0.1573(13) 1.0097(11) 0.225(11) Uiso 1 1 d D . . . .
C4_9 C 0.2058(18) -0.2168(11) 1.0025(17) 0.322(19) Uiso 1 1 d D . . . .
O1_10 O 0.7419(7) 0.0909(6) 0.8702(5) 0.159(4) Uiso 1 1 d D . . . .
C1_10 C 0.7849(7) 0.0490(8) 0.8461(8) 0.164(7) Uiso 1 1 d D . . . .
C2_10 C 0.8520(8) 0.0606(9) 0.8283(8) 0.197(9) Uiso 1 1 d D . . . .
C3_10 C 0.8809(12) 0.0677(11) 0.8734(8) 0.210(10) Uiso 1 1 d D . . . .
C4_10 C 0.8535(19) 0.1220(10) 0.7859(13) 0.299(17) Uiso 1 1 d 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
BA1 O7W 2.718(9) . ?
BA1 O6W 2.729(8) . ?
BA1 O3W 2.746(12) . ?
BA1 O12A 2.789(11) . ?
BA1 O1W 2.790(11) . ?
BA1 O1C 2.804(14) . ?
BA1 O2W 2.827(9) . ?
BA1 O4W 2.861(9) . ?
BA1 O5W 2.917(9) . ?
S1C O1C 1.395(13) . ?
S1C O2C 1.541(14) . ?
S1C O3C 1.543(18) . ?
S1C C1C 1.753(18) . ?
F1C C1C 1.254(17) . ?
F2C C1C 1.291(17) . ?
F3C C1C 1.285(17) . ?
O1A N1A 1.22(3) . ?
O2A N1A 1.17(2) . ?
O3A C10A 1.27(2) . ?
O4A C20A 1.234(19) . ?
O5A C30A 1.200(17) . ?
O6A C36A 1.14(2) . ?
O7A C37A 1.208(19) . ?
O8A C38A 1.209(17) . ?
O9A C39A 1.218(18) . ?
O10A C40A 1.196(16) . ?
O11A C41A 1.197(16) . ?
O12A C42A 1.252(16) . ?
O13A C52A 1.30(2) . ?
O14A C62A 1.22(2) . ?
O15A N35A 1.208(16) . ?
O16A N35A 1.249(15) . ?
N1A C1A 1.47(3) . ?
N3A C10A 1.34(3) . ?
N3A C11A 1.404(17) . ?
N3A H3AA 0.8800 . ?
N4A C18A 1.3900 . ?
N4A C19A 1.3900 . ?
C18A C17A 1.3900 . ?
C18A C20A 1.451(18) . ?
C17A C16A 1.3900 . ?
C17A H17A 0.9500 . ?
C16A O1_2 1.376(14) . ?
C16A C15A 1.3900 . ?
C15A C19A 1.3900 . ?
C15A C14A 1.3900 . ?
C19A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
N5A C20A 1.41(2) . ?
N5A C21A 1.426(15) . ?
N5A H5A 0.8800 . ?
N6A C28A 1.3900 . ?
N6A C29A 1.3900 . ?
C28A C27A 1.3900 . ?
C28A C30A 1.449(19) . ?
C27A C26A 1.3900 . ?
C27A H27A 0.9500 . ?
C26A C25A 1.3900 . ?
C26A O1_3 1.406(15) . ?
C25A C29A 1.3900 . ?
C25A C24A 1.3900 . ?
C29A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
N7A C30A 1.38(2) . ?
N7A C31A 1.46(2) . ?
N7A H7AA 0.8800 . ?
N8A C35A 1.30(2) . ?
N8A C31A 1.31(2) . ?
N9A C35A 1.385(19) . ?
N9A C36A 1.46(2) . ?
N9A H9A 0.8800 . ?
N11A C7B 1.3900 . ?
N11A C8B 1.3900 . ?
C7B N12A 1.333(15) . ?
C7B C6B 1.3900 . ?
C6B C5B 1.3900 . ?
C6B H6B 0.9500 . ?
C5B C4B 1.3900 . ?
C5B H5B 0.9500 . ?
C4B C8B 1.3900 . ?
C4B C3B 1.3900 . ?
C8B N10A 1.3900 . ?
N10A C1B 1.3900 . ?
C1B C2B 1.3900 . ?
C1B C36A 1.521(19) . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B O1_4 1.355(16) . ?
N12A C37A 1.29(2) . ?
N12A H12B 0.8800 . ?
N14A C15B 1.3900 . ?
N14A C16B 1.3900 . ?
C15B N15A 1.383(12) . ?
C15B C14B 1.3900 . ?
C14B C13B 1.3900 . ?
C14B H14B 0.9500 . ?
C13B C12B 1.3900 . ?
C13B H13B 0.9500 . ?
C12B C16B 1.3900 . ?
C12B C11B 1.3900 . ?
C16B N13A 1.3900 . ?
N13A C9B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B C37A 1.50(2) . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B O1_5 1.372(14) . ?
N15A C38A 1.362(19) . ?
N15A H15A 0.8800 . ?
N16A C17B 1.296(16) . ?
N16A N17A 1.361(14) . ?
N17A C20B 1.357(16) . ?
N18A C21B 1.347(16) . ?
N18A C25B 1.347(16) . ?
N19A C26B 1.343(15) . ?
N19A N20A 1.382(15) . ?
N20A C29B 1.267(16) . ?
N21A C39A 1.32(2) . ?
N21A C30B 1.363(13) . ?
N21A H21A 0.8800 . ?
N23A C36B 1.3900 . ?
N23A C37B 1.3900 . ?
C36B C35B 1.3900 . ?
C36B C40A 1.425(17) . ?
C35B C34B 1.3900 . ?
C35B H35B 0.9500 . ?
C34B O1_6 1.378(11) . ?
C34B C33B 1.3900 . ?
C33B C37B 1.3900 . ?
C33B C32B 1.3900 . ?
C37B N22A 1.3900 . ?
N22A C30B 1.3900 . ?
C30B C31B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
N24A C38B 1.316(13) . ?
N24A C40A 1.398(19) . ?
N24A H24B 0.8800 . ?
N26A C44B 1.3900 . ?
N26A C45B 1.3900 . ?
C44B C41A 1.390(16) . ?
C44B C43B 1.3900 . ?
C43B C42B 1.3900 . ?
C43B H43B 0.9500 . ?
C42B O1_7 1.370(13) . ?
C42B C41B 1.3900 . ?
C41B C45B 1.3900 . ?
C41B C40B 1.3900 . ?
C45B N25A 1.3900 . ?
N25A C38B 1.3900 . ?
C38B C39B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
N27A C46B 1.397(17) . ?
N27A C41A 1.421(16) . ?
N27A H27B 0.8800 . ?
N28A C50B 1.300(17) . ?
N28A C46B 1.348(16) . ?
N29A C42A 1.364(17) . ?
N29A C50B 1.399(17) . ?
N29A H29A 0.8800 . ?
N31A C52A 1.33(2) . ?
N31A C50A 1.377(15) . ?
N33A C62A 1.35(2) . ?
N33A C60A 1.405(19) . ?
N33A H33B 0.8800 . ?
N35A C70A 1.49(2) . ?
C1A C2A 1.3900 . ?
C1A C9A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C9A N2A 1.3900 . ?
N2A C8A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A C10A 1.48(2) . ?
C7A C6A 1.3900 . ?
C7A H7A 0.9500 . ?
C6A O1_1 1.426(17) . ?
C17B C18B 1.365(18) . ?
C17B C38A 1.524(19) . ?
C18B C19B 1.367(18) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.385(18) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.467(18) . ?
C21B C22B 1.376(19) . ?
C22B C23B 1.39(2) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.35(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.351(19) . ?
C24B H24C 0.9500 . ?
C25B C26B 1.52(2) . ?
C26B C27B 1.336(18) . ?
C27B C28B 1.31(2) . ?
C27B H27C 0.9500 . ?
C28B C29B 1.39(2) . ?
C28B H28B 0.9500 . ?
C29B C39A 1.48(2) . ?
C31A C32A 1.39(2) . ?
C32A C33A 1.42(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.37(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.36(2) . ?
C34A H34A 0.9500 . ?
C42A C43A 1.446(14) . ?
C46B C47B 1.40(2) . ?
C47B C48B 1.34(2) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.414(19) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.431(19) . ?
C49B H49B 0.9500 . ?
C50A C49A 1.3900 . ?
C50A C51A 1.3900 . ?
C49A C48A 1.3900 . ?
C49A H49A 0.9500 . ?
C48A C47A 1.3900 . ?
C48A H48A 0.9500 . ?
C47A C46A 1.3900 . ?
C47A H47A 0.9500 . ?
C46A C51A 1.3900 . ?
C46A C45A 1.3900 . ?
C51A N30A 1.3900 . ?
N30A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A O1_8 1.378(10) . ?
C52A C53A 1.481(19) . ?
C60A C59A 1.3900 . ?
C60A C61A 1.3900 . ?
C59A C58A 1.3900 . ?
C59A H59A 0.9500 . ?
C58A C57A 1.3900 . ?
C58A H58A 0.9500 . ?
C57A C56A 1.3900 . ?
C57A H57A 0.9500 . ?
C56A C61A 1.3900 . ?
C56A C55A 1.3900 . ?
C61A N32A 1.3900 . ?
N32A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A O1_9 1.366(16) . ?
C62A C63A 1.45(2) . ?
C70A C69A 1.3900 . ?
C70A C71A 1.3900 . ?
C69A C68A 1.3900 . ?
C69A H69A 0.9500 . ?
C68A C67A 1.3900 . ?
C68A H68A 0.9500 . ?
C67A C66A 1.3900 . ?
C67A H67A 0.9500 . ?
C66A C71A 1.3900 . ?
C66A C65A 1.3900 . ?
C71A N34A 1.3900 . ?
N34A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A O1_10 1.393(16) . ?
S1D O3D 1.447(17) . ?
S1D O2D 1.451(15) . ?
S1D O1D 1.472(15) . ?
S1D C1D 1.875(18) . ?
F1D C1D 1.339(18) . ?
F2D C1D 1.334(18) . ?
F3D C1D 1.307(18) . ?
CL1_14 C1CL_14 1.750(2) . ?
CL2_14 C1CL_14 1.750(2) . ?
CL3_14 C1CL_14 1.750(2) . ?
C1CL_14 H2_14 1.0000 . ?
CL1_15 C1CL_15 1.750(2) . ?
CL2_15 C1CL_15 1.750(2) . ?
CL3_15 C1CL_15 1.750(2) . ?
C1CL_15 H5_15 1.0000 . ?
CL1_16 C1CL_16 1.750(2) . ?
CL2_16 C1CL_16 1.749(2) . ?
CL3_16 C1CL_16 1.749(2) . ?
C1CL_16 H3_16 1.0000 . ?
CL1_17 C1CL_17 1.750(2) . ?
CL2_17 C1CL_17 1.751(2) . ?
CL3_17 C1CL_17 1.750(2) . ?
C1CL_17 H1_17 1.0000 . ?
CL1_19 C1CL_19 1.750(2) . ?
CL2_19 C1CL_19 1.750(2) . ?
CL3_19 C1CL_19 1.750(2) . ?
C1CL_19 H6_19 1.0000 . ?
CL1_20 C1CL_20 1.750(2) . ?
CL2_20 C1CL_20 1.750(2) . ?
CL3_20 C1CL_20 1.750(2) . ?
C1CL_20 H4_20 1.0000 . ?
O1_1 C1_1 1.4070(11) . ?
C1_1 C2_1 1.5031(11) . ?
C2_1 C4_1 1.5099(11) . ?
C2_1 C3_1 1.5100(11) . ?
O1_2 C1_2 1.4071(11) . ?
C1_2 C2_2 1.5032(11) . ?
C2_2 C4_2 1.5100(10) . ?
C2_2 C3_2 1.5100(11) . ?
O1_3 C1_3 1.4071(11) . ?
C1_3 C2_3 1.5031(11) . ?
C2_3 C4_3 1.5100(11) . ?
C2_3 C3_3 1.5100(11) . ?
O1_4 C1_4 1.4070(11) . ?
C1_4 C2_4 1.5032(11) . ?
C2_4 C4_4 1.5100(11) . ?
C2_4 C3_4 1.5102(11) . ?
O1_5 C1_5 1.4074(11) . ?
C1_5 C2_5 1.5030(11) . ?
C2_5 C3_5 1.5100(11) . ?
C2_5 C4_5 1.5101(11) . ?
O1_6 C1_6 1.4073(11) . ?
C1_6 C2_6 1.5030(11) . ?
C2_6 C4_6 1.5099(11) . ?
C2_6 C3_6 1.5101(11) . ?
O1_7 C1_7 1.4072(11) . ?
C1_7 C2_7 1.5032(11) . ?
C2_7 C4_7 1.5100(11) . ?
C2_7 C3_7 1.5101(11) . ?
O1_8 C1_8 1.4071(11) . ?
C1_8 C2_8 1.5033(11) . ?
C2_8 C4_8 1.5101(11) . ?
C2_8 C3_8 1.5101(11) . ?
O1_9 C1_9 1.4071(11) . ?
C1_9 C2_9 1.5031(11) . ?
C2_9 C4_9 1.5100(11) . ?
C2_9 C3_9 1.5101(11) . ?
O1_10 C1_10 1.4071(11) . ?
C1_10 C2_10 1.5031(11) . ?
C2_10 C4_10 1.5099(11) . ?
C2_10 C3_10 1.5101(11) . ?

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
O7W BA1 O6W 73.2(3) . . ?
O7W BA1 O3W 135.7(3) . . ?
O6W BA1 O3W 88.6(4) . . ?
O7W BA1 O12A 136.8(3) . . ?
O6W BA1 O12A 83.8(3) . . ?
O3W BA1 O12A 77.8(3) . . ?
O7W BA1 O1W 69.5(3) . . ?
O6W BA1 O1W 84.0(3) . . ?
O3W BA1 O1W 68.7(3) . . ?
O12A BA1 O1W 144.5(3) . . ?
O7W BA1 O1C 70.5(3) . . ?
O6W BA1 O1C 99.0(3) . . ?
O3W BA1 O1C 153.6(4) . . ?
O12A BA1 O1C 77.9(4) . . ?
O1W BA1 O1C 137.0(4) . . ?
O7W BA1 O2W 116.6(3) . . ?
O6W BA1 O2W 143.9(3) . . ?
O3W BA1 O2W 59.6(4) . . ?
O12A BA1 O2W 103.6(3) . . ?
O1W BA1 O2W 69.4(3) . . ?
O1C BA1 O2W 117.1(3) . . ?
O7W BA1 O4W 66.0(3) . . ?
O6W BA1 O4W 138.7(3) . . ?
O3W BA1 O4W 125.4(4) . . ?
O12A BA1 O4W 122.5(3) . . ?
O1W BA1 O4W 87.6(3) . . ?
O1C BA1 O4W 62.0(4) . . ?
O2W BA1 O4W 66.2(3) . . ?
O7W BA1 O5W 126.2(3) . . ?
O6W BA1 O5W 142.9(3) . . ?
O3W BA1 O5W 92.6(3) . . ?
O12A BA1 O5W 60.3(2) . . ?
O1W BA1 O5W 130.6(3) . . ?
O1C BA1 O5W 66.2(3) . . ?
O2W BA1 O5W 62.0(3) . . ?
O4W BA1 O5W 66.3(3) . . ?
O1C S1C O2C 106.5(10) . . ?
O1C S1C O3C 119.9(10) . . ?
O2C S1C O3C 90.9(12) . . ?
O1C S1C C1C 119.4(12) . . ?
O2C S1C C1C 104.8(10) . . ?
O3C S1C C1C 109.9(10) . . ?
S1C O1C BA1 135.5(9) . . ?
C42A O12A BA1 146.4(9) . . ?
O2A N1A O1A 124(3) . . ?
O2A N1A C1A 113(3) . . ?
O1A N1A C1A 123(2) . . ?
C10A N3A C11A 126.6(18) . . ?
C10A N3A H3AA 116.7 . . ?
C11A N3A H3AA 116.7 . . ?
C18A N4A C19A 120.0 . . ?
C17A C18A N4A 120.0 . . ?
C17A C18A C20A 119.6(11) . . ?
N4A C18A C20A 120.4(11) . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
O1_2 C16A C15A 117.5(8) . . ?
O1_2 C16A C17A 122.2(8) . . ?
C15A C16A C17A 120.0 . . ?
C19A C15A C16A 120.0 . . ?
C19A C15A C14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C11A C19A C15A 120.0 . . ?
C11A C19A N4A 120.0 . . ?
C15A C19A N4A 120.0 . . ?
C12A C11A C19A 120.0 . . ?
C12A C11A N3A 125.4(9) . . ?
C19A C11A N3A 113.6(10) . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C20A N5A C21A 120.6(13) . . ?
C20A N5A H5A 119.7 . . ?
C21A N5A H5A 119.7 . . ?
C28A N6A C29A 120.0 . . ?
C27A C28A N6A 120.0 . . ?
C27A C28A C30A 120.4(9) . . ?
N6A C28A C30A 119.5(9) . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A O1_3 123.8(8) . . ?
C25A C26A O1_3 116.0(8) . . ?
C29A C25A C26A 120.0 . . ?
C29A C25A C24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C25A C29A C21A 120.0 . . ?
C25A C29A N6A 120.0 . . ?
C21A C29A N6A 120.0 . . ?
C22A C21A C29A 120.0 . . ?
C22A C21A N5A 125.5(8) . . ?
C29A C21A N5A 114.0(8) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C30A N7A C31A 129.5(15) . . ?
C30A N7A H7AA 115.2 . . ?
C31A N7A H7AA 115.2 . . ?
C35A N8A C31A 115.7(16) . . ?
C35A N9A C36A 125.3(16) . . ?
C35A N9A H9A 117.4 . . ?
C36A N9A H9A 117.4 . . ?
C7B N11A C8B 120.0 . . ?
N12A C7B C6B 129.7(7) . . ?
N12A C7B N11A 110.3(7) . . ?
C6B C7B N11A 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C4B C8B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C8B C4B C3B 120.0 . . ?
C4B C8B N10A 120.0 . . ?
C4B C8B N11A 120.0 . . ?
N10A C8B N11A 120.0 . . ?
C1B N10A C8B 120.0 . . ?
C2B C1B N10A 120.0 . . ?
C2B C1B C36A 125.4(11) . . ?
N10A C1B C36A 114.6(11) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
O1_4 C3B C2B 120.5(8) . . ?
O1_4 C3B C4B 119.5(8) . . ?
C2B C3B C4B 120.0 . . ?
C37A N12A C7B 124.2(12) . . ?
C37A N12A H12B 117.9 . . ?
C7B N12A H12B 117.9 . . ?
C15B N14A C16B 120.0 . . ?
N15A C15B C14B 133.9(8) . . ?
N15A C15B N14A 106.1(8) . . ?
C14B C15B N14A 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C12B C16B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C16B C12B C11B 120.0 . . ?
N13A C16B C12B 120.0 . . ?
N13A C16B N14A 120.0 . . ?
C12B C16B N14A 120.0 . . ?
C16B N13A C9B 120.0 . . ?
C10B C9B N13A 120.0 . . ?
C10B C9B C37A 125.9(9) . . ?
N13A C9B C37A 113.9(9) . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
O1_5 C11B C10B 120.5(7) . . ?
O1_5 C11B C12B 119.5(7) . . ?
C10B C11B C12B 120.0 . . ?
C38A N15A C15B 122.9(13) . . ?
C38A N15A H15A 118.6 . . ?
C15B N15A H15A 118.6 . . ?
C17B N16A N17A 117.7(11) . . ?
C20B N17A N16A 121.5(11) . . ?
C21B N18A C25B 117.8(10) . . ?
C26B N19A N20A 116.7(11) . . ?
C29B N20A N19A 121.9(11) . . ?
C39A N21A C30B 124.0(13) . . ?
C39A N21A H21A 118.0 . . ?
C30B N21A H21A 118.0 . . ?
C36B N23A C37B 120.0 . . ?
N23A C36B C35B 120.0 . . ?
N23A C36B C40A 114.9(9) . . ?
C35B C36B C40A 125.0(9) . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
O1_6 C34B C33B 120.5(6) . . ?
O1_6 C34B C35B 119.5(6) . . ?
C33B C34B C35B 120.0 . . ?
C37B C33B C34B 120.0 . . ?
C37B C33B C32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
N22A C37B C33B 120.0 . . ?
N22A C37B N23A 120.0 . . ?
C33B C37B N23A 120.0 . . ?
C30B N22A C37B 120.0 . . ?
N21A C30B N22A 106.6(8) . . ?
N21A C30B C31B 133.0(8) . . ?
N22A C30B C31B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C38B N24A C40A 122.1(11) . . ?
C38B N24A H24B 119.0 . . ?
C40A N24A H24B 119.0 . . ?
C44B N26A C45B 120.0 . . ?
C41A C44B N26A 117.6(7) . . ?
C41A C44B C43B 122.4(7) . . ?
N26A C44B C43B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
O1_7 C42B C43B 122.3(6) . . ?
O1_7 C42B C41B 117.7(6) . . ?
C43B C42B C41B 120.0 . . ?
C42B C41B C45B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C45B C41B C40B 120.0 . . ?
N25A C45B C41B 120.0 . . ?
N25A C45B N26A 120.0 . . ?
C41B C45B N26A 120.0 . . ?
C38B N25A C45B 120.0 . . ?
N24A C38B N25A 109.0(7) . . ?
N24A C38B C39B 130.9(7) . . ?
N25A C38B C39B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C46B N27A C41A 126.4(13) . . ?
C46B N27A H27B 116.8 . . ?
C41A N27A H27B 116.8 . . ?
C50B N28A C46B 117.2(13) . . ?
C42A N29A C50B 130.5(12) . . ?
C42A N29A H29A 114.7 . . ?
C50B N29A H29A 114.7 . . ?
C52A N31A C50A 123.2(13) . . ?
C62A N33A C60A 129.6(15) . . ?
C62A N33A H33B 115.2 . . ?
C60A N33A H33B 115.2 . . ?
O15A N35A O16A 123(2) . . ?
O15A N35A C70A 123.0(17) . . ?
O16A N35A C70A 114.0(19) . . ?
C2A C1A C9A 120.0 . . ?
C2A C1A N1A 115.8(14) . . ?
C9A C1A N1A 121.7(13) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C9A C5A C6A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C9A N2A 120.0 . . ?
C5A C9A C1A 120.0 . . ?
N2A C9A C1A 120.0 . . ?
C9A N2A C8A 120.0 . . ?
C7A C8A N2A 120.0 . . ?
C7A C8A C10A 125.0(15) . . ?
N2A C8A C10A 114.6(15) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A O1_1 117.0(10) . . ?
C5A C6A O1_1 122.8(10) . . ?
F1C C1C F3C 118.6(18) . . ?
F1C C1C F2C 111.9(17) . . ?
F3C C1C F2C 114.2(18) . . ?
F1C C1C S1C 100.8(14) . . ?
F3C C1C S1C 106.5(16) . . ?
F2C C1C S1C 102.1(16) . . ?
O3A C10A N3A 125(2) . . ?
O3A C10A C8A 118(2) . . ?
N3A C10A C8A 117(2) . . ?
N16A C17B C18B 124.2(12) . . ?
N16A C17B C38A 114.3(13) . . ?
C18B C17B C38A 121.3(15) . . ?
C17B C18B C19B 118.9(14) . . ?
C17B C18B H18B 120.5 . . ?
C19B C18B H18B 120.5 . . ?
C18B C19B C20B 117.6(13) . . ?
C18B C19B H19B 121.2 . . ?
C20B C19B H19B 121.2 . . ?
O4A C20A N5A 125.2(16) . . ?
O4A C20A C18A 119.0(17) . . ?
N5A C20A C18A 115.5(16) . . ?
N17A C20B C19B 120.0(12) . . ?
N17A C20B C21B 115.5(12) . . ?
C19B C20B C21B 124.5(12) . . ?
N18A C21B C22B 122.4(13) . . ?
N18A C21B C20B 118.0(11) . . ?
C22B C21B C20B 119.1(14) . . ?
C21B C22B C23B 117.7(15) . . ?
C21B C22B H22B 121.1 . . ?
C23B C22B H22B 121.1 . . ?
C24B C23B C22B 119.0(13) . . ?
C24B C23B H23B 120.5 . . ?
C22B C23B H23B 120.5 . . ?
C25B C24B C23B 120.4(15) . . ?
C25B C24B H24C 119.8 . . ?
C23B C24B H24C 119.8 . . ?
N18A C25B C24B 122.0(14) . . ?
N18A C25B C26B 116.4(12) . . ?
C24B C25B C26B 121.5(14) . . ?
C27B C26B N19A 123.0(14) . . ?
C27B C26B C25B 123.5(13) . . ?
N19A C26B C25B 113.4(13) . . ?
C28B C27B C26B 117.4(14) . . ?
C28B C27B H27C 121.3 . . ?
C26B C27B H27C 121.3 . . ?
C27B C28B C29B 121.7(14) . . ?
C27B C28B H28B 119.2 . . ?
C29B C28B H28B 119.2 . . ?
N20A C29B C28B 119.1(14) . . ?
N20A C29B C39A 116.4(14) . . ?
C28B C29B C39A 124.5(15) . . ?
O5A C30A N7A 126.7(18) . . ?
O5A C30A C28A 119.5(15) . . ?
N7A C30A C28A 113.7(15) . . ?
N8A C31A C32A 128(2) . . ?
N8A C31A N7A 111.5(16) . . ?
C32A C31A N7A 120(2) . . ?
C31A C32A C33A 111.5(18) . . ?
C31A C32A H32A 124.2 . . ?
C33A C32A H32A 124.2 . . ?
C34A C33A C32A 122.9(18) . . ?
C34A C33A H33A 118.6 . . ?
C32A C33A H33A 118.6 . . ?
C35A C34A C33A 115.7(19) . . ?
C35A C34A H34A 122.2 . . ?
C33A C34A H34A 122.2 . . ?
N8A C35A C34A 126.5(17) . . ?
N8A C35A N9A 112.2(16) . . ?
C34A C35A N9A 121(2) . . ?
O6A C36A N9A 130.4(18) . . ?
O6A C36A C1B 121(2) . . ?
N9A C36A C1B 108.5(18) . . ?
O7A C37A N12A 129.8(18) . . ?
O7A C37A C9B 116.0(17) . . ?
N12A C37A C9B 113.8(15) . . ?
O8A C38A N15A 125.5(13) . . ?
O8A C38A C17B 123.3(15) . . ?
N15A C38A C17B 111.2(15) . . ?
O9A C39A N21A 125.7(17) . . ?
O9A C39A C29B 120.5(19) . . ?
N21A C39A C29B 113.8(15) . . ?
O10A C40A N24A 124.8(15) . . ?
O10A C40A C36B 118.7(17) . . ?
N24A C40A C36B 116.5(13) . . ?
O11A C41A C44B 120.7(11) . . ?
O11A C41A N27A 123.4(14) . . ?
C44B C41A N27A 115.2(14) . . ?
O12A C42A N29A 125.3(12) . . ?
O12A C42A C43A 119.7(13) . . ?
N29A C42A C43A 114.8(14) . . ?
N28A C46B N27A 112.3(13) . . ?
N28A C46B C47B 122.5(15) . . ?
N27A C46B C47B 125.1(13) . . ?
C48B C47B C46B 121.2(15) . . ?
C48B C47B H47B 119.4 . . ?
C46B C47B H47B 119.4 . . ?
C47B C48B C49B 117.2(15) . . ?
C47B C48B H48B 121.4 . . ?
C49B C48B H48B 121.4 . . ?
C48B C49B C50B 117.6(15) . . ?
C48B C49B H49B 121.2 . . ?
C50B C49B H49B 121.2 . . ?
N31A C50A C49A 124.3(7) . . ?
N31A C50A C51A 115.7(7) . . ?
C49A C50A C51A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C51A C46A C47A 120.0 . . ?
C51A C46A C45A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
N30A C51A C46A 120.0 . . ?
N30A C51A C50A 120.0 . . ?
C46A C51A C50A 120.0 . . ?
C43A N30A C51A 120.0 . . ?
N30A C43A C44A 120.0 . . ?
N30A C43A C42A 113.2(9) . . ?
C44A C43A C42A 126.4(9) . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
O1_8 C45A C44A 119.5(6) . . ?
O1_8 C45A C46A 120.4(6) . . ?
C44A C45A C46A 120.0 . . ?
N28A C50B N29A 120.6(13) . . ?
N28A C50B C49B 123.9(14) . . ?
N29A C50B C49B 115.4(14) . . ?
O13A C52A N31A 126.7(16) . . ?
O13A C52A C53A 110(2) . . ?
N31A C52A C53A 123.3(19) . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A N33A 120.0(9) . . ?
C61A C60A N33A 119.6(9) . . ?
C58A C59A C60A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C61A C56A C57A 120.0 . . ?
C61A C56A C55A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C56A C61A N32A 120.0 . . ?
C56A C61A C60A 120.0 . . ?
N32A C61A C60A 120.0 . . ?
C61A N32A C53A 120.0 . . ?
C54A C53A N32A 120.0 . . ?
C54A C53A C52A 126.7(13) . . ?
N32A C53A C52A 113.2(13) . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
O1_9 C55A C54A 119.9(9) . . ?
O1_9 C55A C56A 120.1(9) . . ?
C54A C55A C56A 120.0 . . ?
O14A C62A N33A 125(2) . . ?
O14A C62A C63A 116(2) . . ?
N33A C62A C63A 119(2) . . ?
C69A C70A C71A 120.0 . . ?
C69A C70A N35A 117.4(10) . . ?
C71A C70A N35A 122.6(10) . . ?
C68A C69A C70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C67A C66A C71A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C71A C66A C65A 120.0 . . ?
N34A C71A C66A 120.0 . . ?
N34A C71A C70A 120.0 . . ?
C66A C71A C70A 120.0 . . ?
C71A N34A C63A 120.0 . . ?
C64A C63A N34A 120.0 . . ?
C64A C63A C62A 121.4(14) . . ?
N34A C63A C62A 118.6(14) . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A O1_10 122.8(9) . . ?
C66A C65A O1_10 117.1(9) . . ?
O3D S1D O2D 112.5(10) . . ?
O3D S1D O1D 110.6(9) . . ?
O2D S1D O1D 113.5(9) . . ?
O3D S1D C1D 108.0(11) . . ?
O2D S1D C1D 105.0(11) . . ?
O1D S1D C1D 106.9(12) . . ?
F3D C1D F2D 112(3) . . ?
F3D C1D F1D 117(3) . . ?
F2D C1D F1D 107(2) . . ?
F3D C1D S1D 102.2(19) . . ?
F2D C1D S1D 109.7(18) . . ?
F1D C1D S1D 108.0(19) . . ?
CL3_14 C1CL_14 CL1_14 109.6(8) . . ?
CL3_14 C1CL_14 CL2_14 110.6(8) . . ?
CL1_14 C1CL_14 CL2_14 105.6(8) . . ?
CL3_14 C1CL_14 H2_14 110.3 . . ?
CL1_14 C1CL_14 H2_14 110.3 . . ?
CL2_14 C1CL_14 H2_14 110.3 . . ?
CL3_15 C1CL_15 CL2_15 111.3(11) . . ?
CL3_15 C1CL_15 CL1_15 106.8(10) . . ?
CL2_15 C1CL_15 CL1_15 109.6(11) . . ?
CL3_15 C1CL_15 H5_15 109.7 . . ?
CL2_15 C1CL_15 H5_15 109.7 . . ?
CL1_15 C1CL_15 H5_15 109.7 . . ?
CL3_16 C1CL_16 CL2_16 108.1(9) . . ?
CL3_16 C1CL_16 CL1_16 111.8(9) . . ?
CL2_16 C1CL_16 CL1_16 107.9(9) . . ?
CL3_16 C1CL_16 H3_16 109.6 . . ?
CL2_16 C1CL_16 H3_16 109.6 . . ?
CL1_16 C1CL_16 H3_16 109.6 . . ?
CL3_17 C1CL_17 CL1_17 113.1(7) . . ?
CL3_17 C1CL_17 CL2_17 104.6(6) . . ?
CL1_17 C1CL_17 CL2_17 107.5(5) . . ?
CL3_17 C1CL_17 H1_17 110.5 . . ?
CL1_17 C1CL_17 H1_17 110.5 . . ?
CL2_17 C1CL_17 H1_17 110.5 . . ?
CL2_19 C1CL_19 CL3_19 106.2(9) . . ?
CL2_19 C1CL_19 CL1_19 111.4(10) . . ?
CL3_19 C1CL_19 CL1_19 109.7(11) . . ?
CL2_19 C1CL_19 H6_19 109.8 . . ?
CL3_19 C1CL_19 H6_19 109.8 . . ?
CL1_19 C1CL_19 H6_19 109.8 . . ?
CL2_20 C1CL_20 CL1_20 109.4(9) . . ?
CL2_20 C1CL_20 CL3_20 113.0(10) . . ?
CL1_20 C1CL_20 CL3_20 105.0(9) . . ?
CL2_20 C1CL_20 H4_20 109.7 . . ?
CL1_20 C1CL_20 H4_20 109.7 . . ?
CL3_20 C1CL_20 H4_20 109.7 . . ?
C1_1 O1_1 C6A 121.9(15) . . ?
O1_1 C1_1 C2_1 105.6(16) . . ?
C1_1 C2_1 C4_1 113(2) . . ?
C1_1 C2_1 C3_1 110(2) . . ?
C4_1 C2_1 C3_1 113(3) . . ?
C16A O1_2 C1_2 121.0(11) . . ?
O1_2 C1_2 C2_2 110.4(12) . . ?
C1_2 C2_2 C4_2 111.1(16) . . ?
C1_2 C2_2 C3_2 110.8(14) . . ?
C4_2 C2_2 C3_2 115.8(17) . . ?
C26A O1_3 C1_3 118.4(13) . . ?
O1_3 C1_3 C2_3 101.5(14) . . ?
C1_3 C2_3 C4_3 115(2) . . ?
C1_3 C2_3 C3_3 104.9(18) . . ?
C4_3 C2_3 C3_3 111(2) . . ?
C3B O1_4 C1_4 123.7(14) . . ?
O1_4 C1_4 C2_4 107.5(17) . . ?
C1_4 C2_4 C4_4 107(2) . . ?
C1_4 C2_4 C3_4 103(2) . . ?
C4_4 C2_4 C3_4 118(2) . . ?
C11B O1_5 C1_5 120.0(11) . . ?
O1_5 C1_5 C2_5 108.8(13) . . ?
C1_5 C2_5 C3_5 108.9(16) . . ?
C1_5 C2_5 C4_5 107.0(14) . . ?
C3_5 C2_5 C4_5 112.6(17) . . ?
C34B O1_6 C1_6 120.7(9) . . ?
O1_6 C1_6 C2_6 110.1(11) . . ?
C1_6 C2_6 C4_6 111.5(17) . . ?
C1_6 C2_6 C3_6 112.5(13) . . ?
C4_6 C2_6 C3_6 110.9(19) . . ?
C42B O1_7 C1_7 120.5(11) . . ?
O1_7 C1_7 C2_7 106.9(13) . . ?
C1_7 C2_7 C4_7 114(2) . . ?
C1_7 C2_7 C3_7 110.3(16) . . ?
C4_7 C2_7 C3_7 115(2) . . ?
C45A O1_8 C1_8 122.9(9) . . ?
O1_8 C1_8 C2_8 107.4(10) . . ?
C1_8 C2_8 C4_8 111.5(12) . . ?
C1_8 C2_8 C3_8 108.4(13) . . ?
C4_8 C2_8 C3_8 113.4(15) . . ?
C55A O1_9 C1_9 120.5(13) . . ?
O1_9 C1_9 C2_9 107.7(14) . . ?
C1_9 C2_9 C4_9 107(2) . . ?
C1_9 C2_9 C3_9 109.8(18) . . ?
C4_9 C2_9 C3_9 103(2) . . ?
C65A O1_10 C1_10 120.7(13) . . ?
O1_10 C1_10 C2_10 115.4(16) . . ?
C1_10 C2_10 C4_10 112(2) . . ?
C1_10 C2_10 C3_10 112.7(18) . . ?
C4_10 C2_10 C3_10 101(2) . . ?

_refine_diff_density_max         1.578
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.097



_chemical_properties_physical    ', Air-sensitive'
