# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_d
_database_code_depnum_ccdc_archive 'CCDC 2324071'
loop_
_audit_author_name
_audit_author_address
'Song Huang'
;Sichuan University
China
;
_audit_update_record             
;
2024-01-08 deposited with the CCDC.	2024-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C246 H340 F12 N34 O33 P2'
_chemical_formula_weight         4591.44

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'
P P 0.2955 0.4335 '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                   21.5297(3)
_cell_length_b                   24.7451(4)
_cell_length_c                   29.6954(5)
_cell_angle_alpha                109.8680(10)
_cell_angle_beta                 104.1450(10)
_cell_angle_gamma                101.3310(10)
_cell_volume                     13733.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    31444
_cell_measurement_theta_min      2.1200
_cell_measurement_theta_max      2.1200

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             4912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.757
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku synergy DW hypix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            196561
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         76.443
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             55402
_reflns_number_gt                23546
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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_number_reflns         55402
_refine_ls_number_parameters     2250
_refine_ls_number_restraints     1764
_refine_ls_R_factor_all          0.3304
_refine_ls_R_factor_gt           0.2457
_refine_ls_wR_factor_ref         0.6276
_refine_ls_wR_factor_gt          0.5642
_refine_ls_goodness_of_fit_ref   2.226
_refine_ls_restrained_S_all      2.256
_refine_ls_shift/su_max          0.222
_refine_ls_shift/su_mean         0.006

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_1 C 0.3667(9) 0.6258(9) 0.4509(7) 0.124(6) Uani 0.752(13) 1 d . . P . .
H1A_1 H 0.322244 0.601030 0.436701 0.148 Uiso 0.752(13) 1 calc R U P . .
C2A_1 C 0.4200(8) 0.6555(7) 0.4680(6) 0.098(4) Uani 0.752(13) 1 d . . P . .
C1B_1 C 0.5632(13) 0.6618(10) 0.5774(10) 0.050(7) Uani 0.248(13) 1 d . . P . .
H1B_1 H 0.586142 0.653222 0.603704 0.061 Uiso 0.248(13) 1 calc R U P . .
C2B_1 C 0.5336(13) 0.6730(9) 0.5435(10) 0.050(7) Uani 0.248(13) 1 d . . P . .
C3_1 C 0.4961(5) 0.6884(5) 0.4929(4) 0.102(3) Uani 1 1 d . . . . .
C4_1 C 0.5328(5) 0.6704(3) 0.4558(3) 0.075(2) Uani 1 1 d . . . . .
H4A_1 H 0.507938 0.669750 0.423567 0.090 Uiso 1 1 calc R U . . .
H4B_1 H 0.576806 0.699979 0.468658 0.090 Uiso 1 1 calc R U . . .
N5_1 N 0.5406(2) 0.61104(15) 0.44807(17) 0.0668(17) Uani 1 1 d G . . . .
C6_1 C 0.4880(2) 0.5598(2) 0.41326(16) 0.069(2) Uani 1 1 d G . . . .
H6_1 H 0.448619 0.563568 0.394907 0.083 Uiso 1 1 calc R U . . .
C7_1 C 0.4943(2) 0.50281(16) 0.40586(16) 0.073(2) Uani 1 1 d G . . . .
H7_1 H 0.459105 0.468501 0.382564 0.088 Uiso 1 1 calc R U . . .
C8_1 C 0.5531(3) 0.49713(15) 0.43328(18) 0.0637(19) Uani 1 1 d G . . . .
C9_1 C 0.6057(2) 0.5484(2) 0.46810(17) 0.0645(19) Uani 1 1 d G . . . .
H9_1 H 0.645087 0.544599 0.486451 0.077 Uiso 1 1 calc R U . . .
C10_1 C 0.5994(2) 0.60536(16) 0.47550(15) 0.071(2) Uani 1 1 d G . . . .
H10_1 H 0.634602 0.639667 0.498795 0.086 Uiso 1 1 calc R U . . .
C11_1 C 0.5591(5) 0.4356(3) 0.4217(3) 0.072(2) Uani 1 1 d . . . . .
H11_1 H 0.522536 0.403324 0.397200 0.086 Uiso 1 1 calc R U . . .
C12_1 C 0.6127(4) 0.4230(3) 0.4438(3) 0.068(2) Uani 1 1 d . . . . .
H12_1 H 0.648870 0.455144 0.468868 0.081 Uiso 1 1 calc R U . . .
C13_1 C 0.5753(2) 0.25439(17) 0.38743(18) 0.076(2) Uani 1 1 d G . . . .
H13_1 H 0.539957 0.219710 0.365132 0.091 Uiso 1 1 calc R U . . .
C14_1 C 0.5659(2) 0.3108(2) 0.39807(19) 0.072(2) Uani 1 1 d G . . . .
H14_1 H 0.524300 0.313884 0.382897 0.086 Uiso 1 1 calc R U . . .
C15_1 C 0.6188(3) 0.36264(16) 0.4314(2) 0.067(2) Uani 1 1 d G . . . .
C16_1 C 0.6810(2) 0.35804(19) 0.45408(18) 0.080(2) Uani 1 1 d G . . . .
H16_1 H 0.716345 0.392718 0.476381 0.096 Uiso 1 1 calc R U . . .
C17_1 C 0.69037(19) 0.3016(2) 0.44344(19) 0.080(2) Uani 1 1 d G . . . .
H17_1 H 0.732004 0.298545 0.458617 0.096 Uiso 1 1 calc R U . . .
N18_1 N 0.6375(2) 0.24979(18) 0.4101(2) 0.0767(18) Uani 1 1 d G . . . .
C19_1 C 0.6469(5) 0.1914(4) 0.4008(4) 0.087(3) Uani 1 1 d . . . . .
H19A_1 H 0.691755 0.192899 0.399467 0.105 Uiso 1 1 calc R U . . .
H19B_1 H 0.614548 0.161748 0.368396 0.105 Uiso 1 1 calc R U . . .
C20_1 C 0.6374(5) 0.1733(4) 0.4433(4) 0.093(3) Uani 1 1 d . . . . .
H20A_1 H 0.647414 0.135551 0.438183 0.111 Uiso 1 1 calc R U . . .
H20B_1 H 0.669810 0.203694 0.475322 0.111 Uiso 1 1 calc R U . . .
C21_1 C 0.5706(5) 0.1661(4) 0.4471(4) 0.085(3) Uani 1 1 d . . . . .
C22_1 C 0.5141(6) 0.1561(4) 0.4473(4) 0.092(3) Uani 1 1 d . . . . .
H22_1 H 0.470057 0.148283 0.447339 0.110 Uiso 1 1 calc R U . . .
P1_2 P 0.64674(17) 0.87772(14) 1.01959(11) 0.1154(10) Uani 1 1 d D . . . .
F1_2 F 0.6696(4) 0.8964(4) 1.0784(3) 0.153(3) Uani 1 1 d D . . . .
F2_2 F 0.7113(4) 0.9264(3) 1.0254(3) 0.152(3) Uani 1 1 d D . . . .
F3_2 F 0.6192(4) 0.8583(3) 0.9596(2) 0.139(2) Uani 1 1 d D . . . .
F4_2 F 0.5811(4) 0.8294(3) 1.0136(3) 0.144(3) Uani 1 1 d D . . . .
F5_2 F 0.6840(4) 0.8283(4) 1.0091(3) 0.158(3) Uani 1 1 d D . . . .
F6_2 F 0.6107(4) 0.9274(3) 1.0288(3) 0.139(2) Uani 1 1 d D . . . .
P1_3 P -0.1449(6) 0.2246(6) 0.4856(5) 0.082(3) Uani 0.5 1 d D . P . .
F1_3 F -0.1486(9) 0.1702(5) 0.5007(6) 0.125(4) Uani 0.5 1 d D . P . .
F2_3 F -0.0742(6) 0.2298(8) 0.4828(7) 0.128(4) Uani 0.5 1 d D . P . .
F3_3 F -0.1472(7) 0.2799(6) 0.4704(6) 0.106(4) Uani 0.5 1 d D . P . .
F4_3 F -0.2164(7) 0.2257(9) 0.4954(7) 0.140(5) Uani 0.5 1 d D . P . .
F5_3 F -0.1832(10) 0.1836(7) 0.4275(5) 0.164(5) Uani 0.5 1 d D . P . .
F6_3 F -0.1130(8) 0.2658(7) 0.5432(5) 0.141(4) Uani 0.5 1 d D . P . .
P1_4 P 0.1454(7) 0.7698(6) 0.5091(5) 0.101(4) Uani 0.5 1 d D . P . .
F1_4 F 0.1762(7) 0.7478(7) 0.5512(6) 0.119(4) Uani 0.5 1 d D . P . .
F2_4 F 0.1920(8) 0.7425(6) 0.4793(7) 0.130(5) Uani 0.5 1 d D . P . .
F3_4 F 0.1135(8) 0.7915(9) 0.4671(7) 0.173(5) Uani 0.5 1 d D . P . .
F4_4 F 0.1115(9) 0.8027(7) 0.5494(7) 0.145(5) Uani 0.5 1 d D . P . .
F5_4 F 0.0866(6) 0.7111(6) 0.4811(7) 0.152(5) Uani 0.5 1 d D . P . .
F6_4 F 0.2076(6) 0.8259(5) 0.5327(6) 0.124(4) Uani 0.5 1 d D . P . .
C1_5 C 0.4721(4) 0.2097(4) 0.2408(3) 0.075(2) Uani 1 1 d . . . . .
H1_5 H 0.477964 0.239266 0.272259 0.090 Uiso 1 1 calc R U . . .
C2_5 C 0.5123(5) 0.2220(4) 0.2125(3) 0.079(2) Uani 1 1 d . . . . .
C3_5 C 0.5010(5) 0.1783(4) 0.1649(3) 0.080(2) Uani 1 1 d . . . . .
C4_5 C 0.4508(5) 0.1231(4) 0.1457(3) 0.086(3) Uani 1 1 d . . . . .
H4_5 H 0.442717 0.094455 0.113313 0.103 Uiso 1 1 calc R U . . .
C5_5 C 0.4130(5) 0.1105(4) 0.1746(3) 0.080(2) Uani 1 1 d . . . . .
C6_5 C 0.4241(4) 0.1544(3) 0.2224(3) 0.073(2) Uani 1 1 d . . . . .
N7_5 N 0.3827(3) 0.1390(3) 0.2496(2) 0.0698(17) Uani 1 1 d . . . . .
H7_5 H 0.351374 0.104968 0.233541 0.084 Uiso 1 1 calc R U . . .
C8_5 C 0.3867(4) 0.1717(3) 0.2980(3) 0.0681(19) Uani 1 1 d . . . . .
O9_5 O 0.4252(3) 0.2219(2) 0.3259(2) 0.0727(14) Uani 1 1 d . . . . .
C10_5 C 0.3376(4) 0.1711(3) 0.3646(3) 0.069(2) Uani 1 1 d . . . . .
H10_5 H 0.368741 0.208690 0.386171 0.083 Uiso 1 1 calc R U . . .
C11_5 C 0.3375(4) 0.1407(3) 0.3163(3) 0.068(2) Uani 1 1 d . . . . .
N12_5 N 0.2942(4) 0.0859(3) 0.2851(3) 0.0773(19) Uani 1 1 d . . . . .
C13_5 C 0.2518(4) 0.0636(4) 0.3045(4) 0.081(2) Uani 1 1 d . . . . .
H13_5 H 0.221995 0.025216 0.283482 0.097 Uiso 1 1 calc R U . . .
N14_5 N 0.2458(3) 0.0879(3) 0.3492(3) 0.0758(18) Uani 1 1 d . . . . .
C15_5 C 0.2889(4) 0.1429(3) 0.3797(3) 0.067(2) Uani 1 1 d . . . . .
C16_5 C 0.2846(4) 0.1754(3) 0.4299(3) 0.068(2) Uani 1 1 d . . . . .
O17_5 O 0.3197(3) 0.2298(2) 0.45683(19) 0.0758(15) Uani 1 1 d . . . . .
N18_5 N 0.2399(3) 0.1432(3) 0.4441(2) 0.0696(17) Uani 1 1 d . . . . .
H18_5 H 0.215687 0.107825 0.421390 0.083 Uiso 1 1 calc R U . . .
C19_5 C 0.2562(5) 0.2192(4) 0.5292(3) 0.077(2) Uani 1 1 d . . . . .
H19_5 H 0.282710 0.249088 0.523583 0.092 Uiso 1 1 calc R U . . .
C20_5 C 0.2280(4) 0.1598(4) 0.4908(3) 0.069(2) Uani 1 1 d . . . . .
C21_5 C 0.1882(4) 0.1156(4) 0.4991(3) 0.069(2) Uani 1 1 d . . . . .
C22_5 C 0.1756(4) 0.1286(4) 0.5441(3) 0.078(2) Uani 1 1 d . . . . .
H22_5 H 0.148458 0.098393 0.548967 0.093 Uiso 1 1 calc R U . . .
C23_5 C 0.2035(4) 0.1879(4) 0.5832(3) 0.078(2) Uani 1 1 d . . . . .
C24_5 C 0.2446(4) 0.2330(4) 0.5752(3) 0.072(2) Uani 1 1 d . . . . .
N25_5 N 0.2740(4) 0.2894(3) 0.6152(3) 0.0783(19) Uani 1 1 d . . . . .
H25_5 H 0.260688 0.294599 0.640948 0.094 Uiso 1 1 calc R U . . .
C26_5 C 0.3207(5) 0.3368(4) 0.6188(3) 0.076(2) Uani 1 1 d . . . . .
O27_5 O 0.3457(3) 0.3376(2) 0.5856(2) 0.0823(17) Uani 1 1 d . . . . .
C28_5 C 0.3934(5) 0.4410(4) 0.6731(3) 0.081(2) Uani 1 1 d . . . . .
H28_5 H 0.407110 0.442463 0.646083 0.098 Uiso 1 1 calc R U . . .
C29_5 C 0.3468(5) 0.3904(4) 0.6681(3) 0.084(3) Uani 1 1 d . . . . .
N30_5 N 0.3227(4) 0.3897(3) 0.7060(3) 0.093(2) Uani 1 1 d . . . . .
C31_5 C 0.3524(6) 0.4388(4) 0.7491(4) 0.102(3) Uani 1 1 d . . . . .
H31_5 H 0.338466 0.437878 0.776136 0.123 Uiso 1 1 calc R U . . .
N32_5 N 0.3988(5) 0.4888(3) 0.7590(3) 0.093(2) Uani 1 1 d . . . . .
C33_5 C 0.4190(5) 0.4897(4) 0.7202(3) 0.086(3) Uani 1 1 d . . . . .
C34_5 C 0.4716(5) 0.5443(4) 0.7272(3) 0.086(3) Uani 1 1 d . . . . .
O35_5 O 0.4872(3) 0.5466(3) 0.6902(2) 0.0882(18) Uani 1 1 d . . . . .
N36_5 N 0.4985(4) 0.5886(3) 0.7736(3) 0.085(2) Uani 1 1 d . . . . .
H36_5 H 0.481746 0.583233 0.795782 0.102 Uiso 1 1 calc R U . . .
C37_5 C 0.5835(5) 0.6573(4) 0.7605(3) 0.079(2) Uani 1 1 d . . . . .
H37_5 H 0.571169 0.630398 0.726727 0.095 Uiso 1 1 calc R U . . .
C38_5 C 0.5511(5) 0.6436(4) 0.7917(3) 0.084(3) Uani 1 1 d . . . . .
C39_5 C 0.5693(5) 0.6831(4) 0.8417(3) 0.086(3) Uani 1 1 d . . . . .
C40_5 C 0.6185(5) 0.7388(4) 0.8613(4) 0.092(3) Uani 1 1 d . . . . .
H40_5 H 0.628334 0.766616 0.894349 0.111 Uiso 1 1 calc R U . . .
C41_5 C 0.6529(5) 0.7518(4) 0.8298(3) 0.087(3) Uani 1 1 d . . . . .
C42_5 C 0.6355(5) 0.7122(4) 0.7800(3) 0.077(2) Uani 1 1 d . . . . .
N43_5 N 0.6718(4) 0.7287(3) 0.7514(2) 0.0779(19) Uani 1 1 d . . . . .
H43_5 H 0.702184 0.763393 0.767012 0.093 Uiso 1 1 calc R U . . .
C44_5 C 0.6662(5) 0.6982(3) 0.7027(3) 0.075(2) Uani 1 1 d . . . . .
O45_5 O 0.6241(3) 0.6479(2) 0.6724(2) 0.0834(17) Uani 1 1 d . . . . .
C46_5 C 0.7182(4) 0.7004(3) 0.6368(3) 0.074(2) Uani 1 1 d . . . . .
H46_5 H 0.686475 0.663514 0.614056 0.089 Uiso 1 1 calc R U . . .
C47_5 C 0.7162(4) 0.7295(3) 0.6851(3) 0.075(2) Uani 1 1 d . . . . .
N48_5 N 0.7595(4) 0.7842(3) 0.7184(2) 0.0740(18) Uani 1 1 d . . . . .
C49_5 C 0.8036(4) 0.8068(4) 0.7004(3) 0.079(2) Uani 1 1 d . . . . .
H49_5 H 0.833367 0.844802 0.722556 0.094 Uiso 1 1 calc R U . . .
N50_5 N 0.8125(3) 0.7834(3) 0.6549(3) 0.0757(18) Uani 1 1 d . . . . .
C51_5 C 0.7691(4) 0.7279(3) 0.6233(3) 0.069(2) Uani 1 1 d . . . . .
C52_5 C 0.7756(5) 0.6962(4) 0.5747(3) 0.080(2) Uani 1 1 d . . . . .
O53_5 O 0.7369(3) 0.6432(2) 0.5472(2) 0.0728(14) Uani 1 1 d . . . . .
N54_5 N 0.8249(3) 0.7247(3) 0.5629(3) 0.0757(19) Uani 1 1 d . . . . .
H54_5 H 0.850533 0.759399 0.585953 0.091 Uiso 1 1 calc R U . . .
C55_5 C 0.8060(4) 0.6494(4) 0.4774(3) 0.080(2) Uani 1 1 d . . . . .
H55_5 H 0.771076 0.623174 0.480057 0.096 Uiso 1 1 calc R U . . .
C56_5 C 0.8401(4) 0.7047(3) 0.5168(3) 0.071(2) Uani 1 1 d . . . . .
C57_5 C 0.8918(4) 0.7434(4) 0.5131(3) 0.077(2) Uani 1 1 d . . . . .
C58_5 C 0.9105(4) 0.7267(4) 0.4698(3) 0.081(2) Uani 1 1 d . . . . .
H58_5 H 0.946683 0.752581 0.468070 0.097 Uiso 1 1 calc R U . . .
C59_5 C 0.8754(5) 0.6720(4) 0.4297(4) 0.089(3) Uani 1 1 d . . . . .
C60_5 C 0.8228(5) 0.6323(4) 0.4338(3) 0.084(3) Uani 1 1 d . . . . .
N61_5 N 0.7885(4) 0.5749(3) 0.3911(3) 0.087(2) Uani 1 1 d . . . . .
H61_5 H 0.801237 0.569591 0.365069 0.104 Uiso 1 1 calc R U . . .
C62_5 C 0.7393(5) 0.5287(4) 0.3868(4) 0.087(3) Uani 1 1 d . . . . .
O63_5 O 0.7158(3) 0.5282(3) 0.4203(2) 0.093(2) Uani 1 1 d . . . . .
C64_5 C 0.6636(5) 0.4273(4) 0.3300(3) 0.080(2) Uani 1 1 d . . . . .
H64_5 H 0.648592 0.425965 0.356490 0.096 Uiso 1 1 calc R U . . .
C65_5 C 0.7119(4) 0.4763(4) 0.3368(3) 0.082(3) Uani 1 1 d . . . . .
N66_5 N 0.7393(4) 0.4777(4) 0.2995(3) 0.099(3) Uani 1 1 d . . . . .
C67_5 C 0.7125(6) 0.4281(5) 0.2570(4) 0.108(4) Uani 1 1 d . . . . .
H67_5 H 0.730673 0.428097 0.231679 0.129 Uiso 1 1 calc R U . . .
N68_5 N 0.6625(4) 0.3771(3) 0.2446(3) 0.089(2) Uani 1 1 d . . . . .
C69_5 C 0.6365(5) 0.3784(4) 0.2820(3) 0.080(2) Uani 1 1 d . . . . .
C70_5 C 0.5825(5) 0.3258(4) 0.2739(3) 0.081(2) Uani 1 1 d . . . . .
O71_5 O 0.5574(3) 0.3287(2) 0.3081(2) 0.0912(19) Uani 1 1 d . . . . .
N72_5 N 0.5618(4) 0.2779(3) 0.2293(3) 0.078(2) Uani 1 1 d . . . . .
H72_5 H 0.581315 0.281748 0.208024 0.094 Uiso 1 1 calc R U . . .
C1_6 C 0.4004(5) 0.5106(4) 0.2562(4) 0.087(3) Uani 1 1 d . . . . .
H1_6 H 0.412686 0.529571 0.291395 0.104 Uiso 1 1 calc R U . . .
C2_6 C 0.4322(5) 0.5376(4) 0.2304(4) 0.094(3) Uani 1 1 d . . . . .
C3_6 C 0.4142(7) 0.5058(6) 0.1763(4) 0.108(3) Uani 1 1 d . . . . .
C4_6 C 0.3693(7) 0.4519(5) 0.1529(4) 0.110(4) Uani 1 1 d . . . . .
H4_6 H 0.360117 0.430749 0.118226 0.133 Uiso 1 1 calc R U . . .
C5_6 C 0.3348(6) 0.4250(4) 0.1782(4) 0.095(3) Uani 1 1 d . . . . .
C6_6 C 0.3499(5) 0.4546(4) 0.2293(4) 0.083(2) Uani 1 1 d . . . . .
N7_6 N 0.3116(4) 0.4287(3) 0.2534(3) 0.083(2) Uani 1 1 d . . . . .
H7_6 H 0.283223 0.393506 0.234449 0.100 Uiso 1 1 calc R U . . .
C8_6 C 0.3137(4) 0.4519(4) 0.3022(3) 0.076(2) Uani 1 1 d . . . . .
O9_6 O 0.3538(3) 0.5018(3) 0.3356(2) 0.0863(17) Uani 1 1 d . . . . .
C10_6 C 0.2566(4) 0.4416(4) 0.3628(3) 0.073(2) Uani 1 1 d . . . . .
H10_6 H 0.288620 0.476810 0.388118 0.088 Uiso 1 1 calc R U . . .
C11_6 C 0.2613(4) 0.4194(3) 0.3159(3) 0.074(2) Uani 1 1 d . . . . .
N12_6 N 0.2151(4) 0.3668(3) 0.2774(3) 0.086(2) Uani 1 1 d . . . . .
C13_6 C 0.1675(5) 0.3404(4) 0.2918(4) 0.093(3) Uani 1 1 d . . . . .
H13_6 H 0.137746 0.303362 0.267497 0.112 Uiso 1 1 calc R U . . .
N14_6 N 0.1575(3) 0.3593(3) 0.3348(3) 0.082(2) Uani 1 1 d . . . . .
C15_6 C 0.2045(4) 0.4119(3) 0.3730(3) 0.077(2) Uani 1 1 d . . . . .
C16_6 C 0.1945(4) 0.4382(4) 0.4219(4) 0.082(2) Uani 1 1 d . . . . .
O17_6 O 0.2361(3) 0.4845(2) 0.4563(2) 0.0799(16) Uani 1 1 d . . . . .
N18_6 N 0.1359(4) 0.4065(3) 0.4246(3) 0.086(2) Uani 1 1 d . . . . .
H18_6 H 0.112831 0.373341 0.398505 0.104 Uiso 1 1 calc R U . . .
C19_6 C 0.1382(5) 0.4720(4) 0.5071(4) 0.101(3) Uani 1 1 d . . . . .
H19_6 H 0.178524 0.499568 0.512742 0.121 Uiso 1 1 calc R U . . .
C20_6 C 0.1097(5) 0.4209(4) 0.4636(4) 0.090(3) Uani 1 1 d . . . . .
C21_6 C 0.0490(5) 0.3801(4) 0.4564(4) 0.092(3) Uani 1 1 d . . . . .
C22_6 C 0.0174(5) 0.3911(5) 0.4922(4) 0.097(3) Uani 1 1 d . . . . .
H22_6 H -0.022522 0.363645 0.487296 0.117 Uiso 1 1 calc R U . . .
C23_6 C 0.0464(5) 0.4434(5) 0.5349(4) 0.102(3) Uani 1 1 d . . . . .
C24_6 C 0.1058(5) 0.4825(4) 0.5432(4) 0.101(3) Uani 1 1 d . . . . .
N25_6 N 0.1348(4) 0.5352(3) 0.5902(3) 0.106(3) Uani 1 1 d . . . . .
H25_6 H 0.124161 0.532047 0.615460 0.127 Uiso 1 1 calc R U . . .
C26_6 C 0.1762(6) 0.5885(5) 0.5997(5) 0.120(4) Uani 1 1 d . . . . .
O27_6 O 0.1933(5) 0.5994(3) 0.5649(3) 0.133(3) Uani 1 1 d . . . . .
C28_6 C 0.2538(5) 0.6879(4) 0.6652(5) 0.107(4) Uani 1 1 d . . . . .
H28_6 H 0.272401 0.694413 0.641616 0.128 Uiso 1 1 calc R U . . .
C29_6 C 0.2020(6) 0.6348(5) 0.6518(4) 0.108(4) Uani 1 1 d . . . . .
N30_6 N 0.1750(5) 0.6272(4) 0.6864(4) 0.109(3) Uani 1 1 d . . . . .
C31_6 C 0.2001(6) 0.6735(4) 0.7322(5) 0.109(4) Uani 1 1 d . . . . .
H31_6 H 0.180081 0.668791 0.755568 0.130 Uiso 1 1 calc R U . . .
N32_6 N 0.2483(4) 0.7244(3) 0.7494(3) 0.094(2) Uani 1 1 d . . . . .
C33_6 C 0.2753(5) 0.7288(4) 0.7138(4) 0.094(3) Uani 1 1 d . . . . .
C34_6 C 0.3276(5) 0.7881(4) 0.7276(4) 0.094(3) Uani 1 1 d . . . . .
O35_6 O 0.3556(4) 0.7925(3) 0.6972(3) 0.102(2) Uani 1 1 d . . . . .
N36_6 N 0.3391(4) 0.8304(3) 0.7737(3) 0.084(2) Uani 1 1 d . . . . .
H36_6 H 0.319705 0.819819 0.792786 0.100 Uiso 1 1 calc R U . . .
C37_6 C 0.4289(5) 0.9102(4) 0.7744(4) 0.088(3) Uani 1 1 d . . . . .
H37_6 H 0.436558 0.881912 0.748095 0.106 Uiso 1 1 calc R U . . .
C38_6 C 0.3806(5) 0.8915(4) 0.7940(3) 0.082(2) Uani 1 1 d . . . . .
C39_6 C 0.3667(6) 0.9335(4) 0.8315(4) 0.096(3) Uani 1 1 d . . . . .
C40_6 C 0.4060(6) 0.9928(4) 0.8525(4) 0.101(3) Uani 1 1 d . . . . .
H40_6 H 0.400599 1.020270 0.880588 0.121 Uiso 1 1 calc R U . . .
C41_6 C 0.4517(6) 1.0116(4) 0.8333(3) 0.091(3) Uani 1 1 d . . . . .
C42_6 C 0.4653(5) 0.9699(4) 0.7932(4) 0.088(3) Uani 1 1 d . . . . .
N43_6 N 0.5132(4) 0.9923(3) 0.7741(3) 0.098(3) Uani 1 1 d . . . . .
H43_6 H 0.538826 1.028860 0.792245 0.117 Uiso 1 1 calc R U . . .
C44_6 C 0.5235(5) 0.9630(4) 0.7303(4) 0.088(3) Uani 1 1 d . . . . .
O45_6 O 0.4969(3) 0.9088(3) 0.7019(3) 0.095(2) Uani 1 1 d . . . . .
C46_6 C 0.5882(4) 0.9766(4) 0.6738(4) 0.086(3) Uani 1 1 d . . . . .
H46_6 H 0.570180 0.935455 0.653259 0.103 Uiso 1 1 calc R U . . .
C47_6 C 0.5718(5) 1.0013(4) 0.7179(4) 0.088(3) Uani 1 1 d . . . . .
N48_6 N 0.6006(5) 1.0621(4) 0.7486(3) 0.106(3) Uani 1 1 d . . . . .
C49_6 C 0.6408(6) 1.0932(5) 0.7334(5) 0.115(4) Uani 1 1 d . . . . .
H49_6 H 0.659962 1.134188 0.754079 0.138 Uiso 1 1 calc R U . . .
N50_6 N 0.6573(5) 1.0729(4) 0.6918(4) 0.103(3) Uani 1 1 d . . . . .
C51_6 C 0.6304(5) 1.0132(4) 0.6617(4) 0.090(3) Uani 1 1 d . . . . .
C52_6 C 0.6443(4) 0.9881(4) 0.6138(4) 0.084(2) Uani 1 1 d . . . . .
O53_6 O 0.6266(3) 0.9323(3) 0.5894(3) 0.0913(18) Uani 1 1 d . . . . .
N54_6 N 0.6778(4) 1.0278(3) 0.5999(3) 0.085(2) Uani 1 1 d . . . . .
H54_6 H 0.694332 1.064533 0.622121 0.102 Uiso 1 1 calc R U . . .
C55_6 C 0.6765(4) 0.9596(4) 0.5167(4) 0.078(2) Uani 1 1 d . . . . .
H55_6 H 0.661244 0.925352 0.522291 0.094 Uiso 1 1 calc R U . . .
C56_6 C 0.6890(4) 1.0171(4) 0.5545(4) 0.085(3) Uani 1 1 d . . . . .
C57_6 C 0.7146(4) 1.0683(4) 0.5448(4) 0.085(3) Uani 1 1 d . . . . .
C58_6 C 0.7271(4) 1.0613(4) 0.5010(4) 0.083(2) Uani 1 1 d . . . . .
H58_6 H 0.745713 1.095004 0.495855 0.099 Uiso 1 1 calc R U . . .
C59_6 C 0.7122(4) 1.0042(4) 0.4639(4) 0.082(2) Uani 1 1 d . . . . .
C60_6 C 0.6867(4) 0.9537(4) 0.4722(4) 0.079(2) Uani 1 1 d . . . . .
N61_6 N 0.6695(3) 0.8963(3) 0.4315(3) 0.088(2) Uani 1 1 d . . . . .
H61_6 H 0.687977 0.895105 0.408696 0.106 Uiso 1 1 calc R U . . .
C62_6 C 0.6274(5) 0.8431(4) 0.4243(4) 0.088(3) Uani 1 1 d . . . . .
O63_6 O 0.6029(4) 0.8351(3) 0.4570(3) 0.100(2) Uani 1 1 d . . . . .
C64_6 C 0.5652(5) 0.7400(4) 0.3634(4) 0.088(3) Uani 1 1 d . . . . .
H64_6 H 0.546243 0.734210 0.387065 0.106 Uiso 1 1 calc R U . . .
C65_6 C 0.6106(5) 0.7939(4) 0.3752(4) 0.087(3) Uani 1 1 d . . . . .
N66_6 N 0.6381(4) 0.8029(4) 0.3408(4) 0.091(2) Uani 1 1 d . . . . .
C67_6 C 0.6187(5) 0.7564(5) 0.2971(5) 0.094(3) Uani 1 1 d . . . . .
H67_6 H 0.639020 0.761634 0.273973 0.113 Uiso 1 1 calc R U . . .
N68_6 N 0.5732(4) 0.7022(3) 0.2811(3) 0.093(2) Uani 1 1 d . . . . .
C69_6 C 0.5483(5) 0.6949(4) 0.3167(4) 0.091(3) Uani 1 1 d . . . . .
C70_6 C 0.4963(5) 0.6354(4) 0.3013(4) 0.092(3) Uani 1 1 d . . . . .
O71_6 O 0.4716(4) 0.6280(3) 0.3337(3) 0.115(3) Uani 1 1 d . . . . .
N72_6 N 0.4802(5) 0.5956(4) 0.2545(3) 0.101(3) Uani 1 1 d . . . . .
H72_6 H 0.501540 0.606069 0.236337 0.121 Uiso 1 1 calc R U . . .
O1_7 O 0.9238(3) 0.7978(3) 0.5555(2) 0.0875(17) Uani 1 1 d D . . . .
C2_7 C 0.9711(6) 0.8436(5) 0.5516(4) 0.1226(14) Uiso 1 1 d D U . . .
H2A_7 H 0.949604 0.854278 0.524557 0.147 Uiso 1 1 calc R U . . .
H2B_7 H 1.007856 0.829409 0.544098 0.147 Uiso 1 1 calc R U . . .
C3_7 C 0.9979(6) 0.8989(5) 0.6031(4) 0.1226(14) Uiso 1 1 d D U . . .
H3_7 H 1.030901 0.887815 0.624540 0.147 Uiso 1 1 calc R U . . .
C4_7 C 1.0420(6) 0.9521(5) 0.5977(5) 0.1226(14) Uiso 1 1 d D U . . .
H4A_7 H 1.014007 0.961669 0.572460 0.147 Uiso 1 1 calc R U . . .
H4B_7 H 1.057650 0.987025 0.629907 0.147 Uiso 1 1 calc R U . . .
C5_7 C 1.1006(6) 0.9423(6) 0.5834(5) 0.1226(14) Uiso 1 1 d D U . . .
H5A_7 H 1.124522 0.977874 0.581166 0.184 Uiso 1 1 calc R U . . .
H5B_7 H 1.129783 0.934106 0.608677 0.184 Uiso 1 1 calc R U . . .
H5C_7 H 1.086020 0.908680 0.551071 0.184 Uiso 1 1 calc R U . . .
C6_7 C 0.9536(6) 0.9118(6) 0.6313(4) 0.1226(14) Uiso 1 1 d D U . . .
H6A_7 H 0.927781 0.873563 0.629020 0.147 Uiso 1 1 calc R U . . .
H6B_7 H 0.921966 0.926869 0.613402 0.147 Uiso 1 1 calc R U . . .
C7_7 C 0.9798(6) 0.9550(6) 0.6867(4) 0.1226(14) Uiso 1 1 d D U . . .
H7A_7 H 1.013715 0.942217 0.704979 0.147 Uiso 1 1 calc R U . . .
H7B_7 H 1.001827 0.994696 0.689420 0.147 Uiso 1 1 calc R U . . .
C8_7 C 0.9297(6) 0.9601(6) 0.7116(4) 0.1226(14) Uiso 1 1 d D U . . .
H8A_7 H 0.906149 0.920229 0.707597 0.147 Uiso 1 1 calc R U . . .
H8B_7 H 0.897036 0.975022 0.694554 0.147 Uiso 1 1 calc R U . . .
C9_7 C 0.9592(6) 1.0029(6) 0.7697(4) 0.1226(14) Uiso 1 1 d D U . . .
H9A_7 H 0.923227 1.004022 0.783488 0.184 Uiso 1 1 calc R U . . .
H9B_7 H 0.990688 0.987980 0.787150 0.184 Uiso 1 1 calc R U . . .
H9C_7 H 0.981563 1.042844 0.774090 0.184 Uiso 1 1 calc R U . . .
O1_8 O 0.1625(3) 0.0599(2) 0.4597(2) 0.0750(15) Uani 1 1 d D . . . .
C2_8 C 0.1280(8) 0.0108(5) 0.4682(5) 0.1481(18) Uiso 1 1 d D U . . .
H2A_8 H 0.088938 0.018346 0.476758 0.178 Uiso 1 1 calc R U . . .
H2B_8 H 0.157516 0.006377 0.496296 0.178 Uiso 1 1 calc R U . . .
C3_8 C 0.1061(8) -0.0468(6) 0.4198(5) 0.1481(18) Uiso 1 1 d D U . . .
H3_8 H 0.063365 -0.044062 0.401106 0.178 Uiso 1 1 calc R U . . .
C4_8 C 0.0800(7) -0.1013(6) 0.4313(6) 0.1481(18) Uiso 1 1 d D U . . .
H4A_8 H 0.072642 -0.138105 0.402232 0.178 Uiso 1 1 calc R U . . .
H4B_8 H 0.114187 -0.100198 0.460078 0.178 Uiso 1 1 calc R U . . .
C5_8 C 0.0157(7) -0.1032(7) 0.4430(6) 0.1481(18) Uiso 1 1 d D U . . .
H5A_8 H 0.001989 -0.138113 0.449851 0.222 Uiso 1 1 calc R U . . .
H5B_8 H 0.022802 -0.067435 0.472269 0.222 Uiso 1 1 calc R U . . .
H5C_8 H -0.018767 -0.105363 0.414390 0.222 Uiso 1 1 calc R U . . .
C6_8 C 0.1386(7) -0.0538(7) 0.3824(5) 0.1481(18) Uiso 1 1 d D U . . .
H6A_8 H 0.179600 -0.062536 0.395534 0.178 Uiso 1 1 calc R U . . .
H6B_8 H 0.152342 -0.014582 0.381453 0.178 Uiso 1 1 calc R U . . .
C7_8 C 0.1048(7) -0.0991(7) 0.3280(5) 0.1481(18) Uiso 1 1 d D U . . .
H7A_8 H 0.096519 -0.139724 0.326589 0.178 Uiso 1 1 calc R U . . .
H7B_8 H 0.061847 -0.093956 0.313816 0.178 Uiso 1 1 calc R U . . .
C8_8 C 0.1485(7) -0.0905(7) 0.2975(5) 0.1481(18) Uiso 1 1 d D U . . .
H8A_8 H 0.193322 -0.090213 0.314508 0.178 Uiso 1 1 calc R U . . .
H8B_8 H 0.152087 -0.051735 0.295626 0.178 Uiso 1 1 calc R U . . .
C9_8 C 0.1203(8) -0.1415(7) 0.2425(5) 0.1481(18) Uiso 1 1 d D U . . .
H9A_8 H 0.149752 -0.134411 0.224119 0.222 Uiso 1 1 calc R U . . .
H9B_8 H 0.117511 -0.179873 0.244248 0.222 Uiso 1 1 calc R U . . .
H9C_8 H 0.076303 -0.141420 0.225378 0.222 Uiso 1 1 calc R U . . .
O1_9 O 0.53897(19) 0.19386(17) 0.13791(11) 0.0933(19) Uani 1 1 d D . . . .
C2_9 C 0.53492(12) 0.14744(15) 0.09306(9) 0.169(2) Uiso 1 1 d D U . . .
H2A_9 H 0.491238 0.135708 0.067427 0.203 Uiso 1 1 calc R U . . .
H2B_9 H 0.540147 0.112469 0.099594 0.203 Uiso 1 1 calc R U . . .
C3_9 C 0.59102(9) 0.16982(11) 0.07371(7) 0.169(2) Uiso 1 1 d D U . . .
H3_9 H 0.572847 0.197754 0.061806 0.203 Uiso 1 1 calc R U . . .
C4_9 C 0.58550(18) 0.12272(11) 0.02286(8) 0.169(2) Uiso 1 1 d D U . . .
H4A_9 H 0.541763 0.114639 -0.001344 0.203 Uiso 1 1 calc R U . . .
H4B_9 H 0.619118 0.140298 0.011030 0.203 Uiso 1 1 calc R U . . .
C5_9 C 0.5935(3) 0.06550(11) 0.0215(2) 0.169(2) Uiso 1 1 d D U . . .
H5A_9 H 0.588932 0.039872 -0.012447 0.254 Uiso 1 1 calc R U . . .
H5B_9 H 0.637196 0.072225 0.044256 0.254 Uiso 1 1 calc R U . . .
H5C_9 H 0.559540 0.046465 0.031834 0.254 Uiso 1 1 calc R U . . .
C6_9 C 0.65469(11) 0.21182(15) 0.11106(8) 0.169(2) Uiso 1 1 d D U . . .
H6A_9 H 0.679185 0.190304 0.126866 0.203 Uiso 1 1 calc R U . . .
H6B_9 H 0.646111 0.242347 0.137410 0.203 Uiso 1 1 calc R U . . .
C7_9 C 0.69821(13) 0.24272(16) 0.08761(10) 0.169(2) Uiso 1 1 d D U . . .
H7A_9 H 0.710055 0.212459 0.063411 0.203 Uiso 1 1 calc R U . . .
H7B_9 H 0.672131 0.261059 0.069138 0.203 Uiso 1 1 calc R U . . .
C8_9 C 0.75881(13) 0.28826(18) 0.12486(11) 0.169(2) Uiso 1 1 d D U . . .
H8A_9 H 0.779631 0.271288 0.147333 0.203 Uiso 1 1 calc R U . . .
H8B_9 H 0.746106 0.321282 0.145229 0.203 Uiso 1 1 calc R U . . .
C9_9 C 0.81271(15) 0.3150(2) 0.10573(13) 0.169(2) Uiso 1 1 d D U . . .
H9A_9 H 0.850310 0.344730 0.134287 0.254 Uiso 1 1 calc R U . . .
H9B_9 H 0.827497 0.283414 0.086554 0.254 Uiso 1 1 calc R U . . .
H9C_9 H 0.793828 0.333622 0.084441 0.254 Uiso 1 1 calc R U . . .
O1_10 O 0.0206(4) 0.4581(4) 0.5752(3) 0.127(3) Uani 1 1 d D . . . .
C2_10 C -0.0464(8) 0.4286(8) 0.5666(7) 0.204(3) Uiso 1 1 d D U . . .
H2A_10 H -0.052915 0.386309 0.559827 0.245 Uiso 1 1 calc R U . . .
H2B_10 H -0.076399 0.431427 0.537780 0.245 Uiso 1 1 calc R U . . .
C3_10 C -0.0600(9) 0.4613(8) 0.6157(7) 0.204(3) Uiso 1 1 d D U . . .
H3_10 H -0.025529 0.451763 0.637425 0.245 Uiso 1 1 calc R U . . .
C4_10 C -0.1188(9) 0.4183(9) 0.6181(7) 0.204(3) Uiso 1 1 d D U . . .
H4A_10 H -0.105287 0.385066 0.623100 0.245 Uiso 1 1 calc R U . . .
H4B_10 H -0.131357 0.439355 0.646867 0.245 Uiso 1 1 calc R U . . .
C5_10 C -0.1771(9) 0.3946(10) 0.5711(8) 0.204(3) Uiso 1 1 d D U . . .
H5A_10 H -0.213451 0.367589 0.573696 0.307 Uiso 1 1 calc R U . . .
H5B_10 H -0.190985 0.427393 0.566423 0.307 Uiso 1 1 calc R U . . .
H5C_10 H -0.164944 0.373167 0.542684 0.307 Uiso 1 1 calc R U . . .
C6_10 C -0.0303(11) 0.5261(7) 0.6431(7) 0.204(3) Uiso 1 1 d D U . . .
H6A_10 H -0.053298 0.544474 0.622970 0.245 Uiso 1 1 calc R U . . .
H6B_10 H 0.016034 0.535749 0.643990 0.245 Uiso 1 1 calc R U . . .
C7_10 C -0.0294(11) 0.5568(8) 0.6961(7) 0.204(3) Uiso 1 1 d D U . . .
H7A_10 H -0.074323 0.559920 0.693192 0.245 Uiso 1 1 calc R U . . .
H7B_10 H -0.023700 0.528928 0.712023 0.245 Uiso 1 1 calc R U . . .
C8_10 C 0.0167(10) 0.6155(9) 0.7328(7) 0.204(3) Uiso 1 1 d D U . . .
H8A_10 H 0.022254 0.641573 0.715065 0.245 Uiso 1 1 calc R U . . .
H8B_10 H 0.060265 0.610470 0.745555 0.245 Uiso 1 1 calc R U . . .
C9_10 C -0.0033(11) 0.6486(9) 0.7794(7) 0.204(3) Uiso 1 1 d D U . . .
H9A_10 H 0.030720 0.686640 0.800902 0.307 Uiso 1 1 calc R U . . .
H9B_10 H -0.045550 0.655401 0.767716 0.307 Uiso 1 1 calc R U . . .
H9C_10 H -0.007410 0.624192 0.798311 0.307 Uiso 1 1 calc R U . . .
O1_11 O 0.7041(3) 0.8028(3) 0.8443(2) 0.096(2) Uani 1 1 d D . . . .
C2_11 C 0.7282(9) 0.8479(7) 0.8944(5) 0.185(3) Uiso 1 1 d D U . . .
H2A_11 H 0.740291 0.830026 0.918426 0.223 Uiso 1 1 calc R U . . .
H2B_11 H 0.693039 0.865356 0.900952 0.223 Uiso 1 1 calc R U . . .
C3_11 C 0.7898(9) 0.8973(7) 0.9015(5) 0.185(3) Uiso 1 1 d D U . . .
H3_11 H 0.824409 0.876817 0.902383 0.223 Uiso 1 1 calc R U . . .
C4_11 C 0.7859(8) 0.9102(9) 0.8544(6) 0.185(3) Uiso 1 1 d D U . . .
H4A_11 H 0.754663 0.875220 0.824755 0.223 Uiso 1 1 calc R U . . .
H4B_11 H 0.768075 0.943815 0.857197 0.223 Uiso 1 1 calc R U . . .
C5_11 C 0.8518(9) 0.9247(9) 0.8464(7) 0.185(3) Uiso 1 1 d D U . . .
H5A_11 H 0.845642 0.932299 0.816251 0.278 Uiso 1 1 calc R U . . .
H5B_11 H 0.882800 0.959956 0.875185 0.278 Uiso 1 1 calc R U . . .
H5C_11 H 0.869374 0.891290 0.842709 0.278 Uiso 1 1 calc R U . . .
C6_11 C 0.8168(9) 0.9464(8) 0.9528(5) 0.185(3) Uiso 1 1 d D U . . .
H6A_11 H 0.780217 0.960735 0.960411 0.223 Uiso 1 1 calc R U . . .
H6B_11 H 0.849026 0.979614 0.952412 0.223 Uiso 1 1 calc R U . . .
C7_11 C 0.8504(9) 0.9308(7) 0.9948(6) 0.185(3) Uiso 1 1 d D U . . .
H7A_11 H 0.816655 0.915615 1.007687 0.223 Uiso 1 1 calc R U . . .
H7B_11 H 0.868387 0.898305 0.980856 0.223 Uiso 1 1 calc R U . . .
C8_11 C 0.9057(9) 0.9813(8) 1.0381(6) 0.185(3) Uiso 1 1 d D U . . .
H8A_11 H 0.947679 0.971705 1.041640 0.223 Uiso 1 1 calc R U . . .
H8B_11 H 0.896025 0.987843 1.069405 0.223 Uiso 1 1 calc R U . . .
C9_11 C 0.9117(10) 1.0395(8) 1.0273(7) 0.185(3) Uiso 1 1 d D U . . .
H9A_11 H 0.947225 1.072648 1.054977 0.278 Uiso 1 1 calc R U . . .
H9B_11 H 0.921452 1.032739 0.996356 0.278 Uiso 1 1 calc R U . . .
H9C_11 H 0.869979 1.048821 1.024023 0.278 Uiso 1 1 calc R U . . .
O1_12 O 0.02581(15) 0.33009(15) 0.41051(17) 0.102(2) Uani 1 1 d D . . . .
C2_12 C -0.03699(14) 0.28806(14) 0.39674(9) 0.185(3) Uiso 1 1 d D U . . .
H2A_12 H -0.072075 0.307152 0.393072 0.222 Uiso 1 1 calc R U . . .
H2B_12 H -0.037636 0.273301 0.423041 0.222 Uiso 1 1 calc R U . . .
C3_12 C -0.04994(10) 0.23488(10) 0.34589(7) 0.185(3) Uiso 1 1 d D U . . .
H3_12 H -0.016485 0.216532 0.357670 0.222 Uiso 1 1 calc R U . . .
C4_12 C -0.11376(11) 0.18460(12) 0.33226(13) 0.185(3) Uiso 1 1 d D U . . .
H4A_12 H -0.114823 0.149524 0.304155 0.222 Uiso 1 1 calc R U . . .
H4B_12 H -0.110560 0.173849 0.361074 0.222 Uiso 1 1 calc R U . . .
C5_12 C -0.17730(12) 0.1966(2) 0.3184(5) 0.185(3) Uiso 1 1 d D U . . .
H5A_12 H -0.213491 0.161605 0.310662 0.277 Uiso 1 1 calc R U . . .
H5B_12 H -0.178136 0.230232 0.346162 0.277 Uiso 1 1 calc R U . . .
H5C_12 H -0.182416 0.205812 0.289022 0.277 Uiso 1 1 calc R U . . .
C6_12 C -0.02601(13) 0.24795(10) 0.30798(7) 0.185(3) Uiso 1 1 d D U . . .
H6A_12 H 0.015358 0.281448 0.324989 0.222 Uiso 1 1 calc R U . . .
H6B_12 H -0.059099 0.260140 0.288291 0.222 Uiso 1 1 calc R U . . .
C7_12 C -0.01309(13) 0.19359(12) 0.27192(8) 0.185(3) Uiso 1 1 d D U . . .
H7A_12 H 0.006488 0.172721 0.291202 0.222 Uiso 1 1 calc R U . . .
H7B_12 H -0.055719 0.165794 0.246767 0.222 Uiso 1 1 calc R U . . .
C8_12 C 0.03102(13) 0.21017(16) 0.24624(9) 0.185(3) Uiso 1 1 d D U . . .
H8A_12 H 0.076370 0.228411 0.270650 0.222 Uiso 1 1 calc R U . . .
H8B_12 H 0.018693 0.241118 0.236239 0.222 Uiso 1 1 calc R U . . .
C9_12 C 0.0328(2) 0.1601(2) 0.19875(12) 0.185(3) Uiso 1 1 d D U . . .
H9A_12 H 0.064088 0.177106 0.185386 0.277 Uiso 1 1 calc R U . . .
H9B_12 H 0.046697 0.129580 0.207953 0.277 Uiso 1 1 calc R U . . .
H9C_12 H -0.011227 0.142341 0.173394 0.277 Uiso 1 1 calc R U . . .
O1_13 O 0.4927(4) 1.0707(3) 0.8494(3) 0.108(2) Uani 1 1 d D . . . .
C2_13 C 0.4721(10) 1.1164(7) 0.8808(8) 0.222(3) Uiso 1 1 d D U . . .
H2A_13 H 0.479271 1.114872 0.913848 0.267 Uiso 1 1 calc R U . . .
H2B_13 H 0.424639 1.110162 0.865353 0.267 Uiso 1 1 calc R U . . .
C3_13 C 0.5141(9) 1.1785(8) 0.8869(7) 0.222(3) Uiso 1 1 d D U . . .
H3_13 H 0.499685 1.208875 0.909389 0.267 Uiso 1 1 calc R U . . .
C4_13 C 0.4967(10) 1.1842(11) 0.8354(8) 0.222(3) Uiso 1 1 d D U . . .
H4A_13 H 0.531009 1.218553 0.838717 0.267 Uiso 1 1 calc R U . . .
H4B_13 H 0.500009 1.148548 0.810322 0.267 Uiso 1 1 calc R U . . .
C5_13 C 0.4312(11) 1.1911(11) 0.8149(8) 0.222(3) Uiso 1 1 d D U . . .
H5A_13 H 0.427203 1.194090 0.782962 0.334 Uiso 1 1 calc R U . . .
H5B_13 H 0.396184 1.156730 0.809846 0.334 Uiso 1 1 calc R U . . .
H5C_13 H 0.427328 1.227059 0.838373 0.334 Uiso 1 1 calc R U . . .
C6_13 C 0.5861(9) 1.1911(9) 0.9128(8) 0.222(3) Uiso 1 1 d D U . . .
H6A_13 H 0.603373 1.165052 0.889767 0.267 Uiso 1 1 calc R U . . .
H6B_13 H 0.591237 1.180807 0.941943 0.267 Uiso 1 1 calc R U . . .
C7_13 C 0.6286(9) 1.2558(9) 0.9308(9) 0.222(3) Uiso 1 1 d D U . . .
H7A_13 H 0.625468 1.264685 0.901113 0.267 Uiso 1 1 calc R U . . .
H7B_13 H 0.608499 1.281598 0.951335 0.267 Uiso 1 1 calc R U . . .
C8_13 C 0.6997(9) 1.2731(9) 0.9601(9) 0.222(3) Uiso 1 1 d D U . . .
H8A_13 H 0.724014 1.256438 0.938021 0.267 Uiso 1 1 calc R U . . .
H8B_13 H 0.705342 1.257637 0.986313 0.267 Uiso 1 1 calc R U . . .
C9_13 C 0.7284(11) 1.3455(9) 0.9855(9) 0.222(3) Uiso 1 1 d D U . . .
H9A_13 H 0.775359 1.357975 1.005008 0.334 Uiso 1 1 calc R U . . .
H9B_13 H 0.722852 1.360355 0.959249 0.334 Uiso 1 1 calc R U . . .
H9C_13 H 0.704252 1.361549 1.007357 0.334 Uiso 1 1 calc R U . . .
O1_14 O 0.7225(3) 0.9911(3) 0.4180(3) 0.0931(19) Uani 1 1 d D . . . .
C2_14 C 0.7203(13) 1.0335(8) 0.3967(7) 0.239(4) Uiso 1 1 d D U . . .
H2A_14 H 0.763717 1.064190 0.410772 0.286 Uiso 1 1 calc R U . . .
H2B_14 H 0.686868 1.052912 0.404191 0.286 Uiso 1 1 calc R U . . .
C3_14 C 0.7018(11) 0.9998(10) 0.3386(7) 0.239(4) Uiso 1 1 d D U . . .
H3_14 H 0.736981 0.980566 0.334794 0.286 Uiso 1 1 calc R U . . .
C4_14 C 0.7149(13) 1.0486(9) 0.3173(8) 0.239(4) Uiso 1 1 d D U . . .
H4A_14 H 0.679361 1.067419 0.316900 0.286 Uiso 1 1 calc R U . . .
H4B_14 H 0.757173 1.079656 0.339550 0.286 Uiso 1 1 calc R U . . .
C5_14 C 0.7175(13) 1.0225(12) 0.2654(8) 0.239(4) Uiso 1 1 d D U . . .
H5A_14 H 0.725683 1.053804 0.253384 0.358 Uiso 1 1 calc R U . . .
H5B_14 H 0.753199 1.004525 0.265827 0.358 Uiso 1 1 calc R U . . .
H5C_14 H 0.675459 0.992299 0.243198 0.358 Uiso 1 1 calc R U . . .
C6_14 C 0.6391(10) 0.9498(10) 0.3124(8) 0.239(4) Uiso 1 1 d D U . . .
H6A_14 H 0.649367 0.912956 0.311209 0.286 Uiso 1 1 calc R U . . .
H6B_14 H 0.621699 0.945556 0.277645 0.286 Uiso 1 1 calc R U . . .
C7_14 C 0.5838(11) 0.9553(10) 0.3358(9) 0.239(4) Uiso 1 1 d D U . . .
H7A_14 H 0.601105 0.955963 0.369406 0.286 Uiso 1 1 calc R U . . .
H7B_14 H 0.578664 0.994745 0.340712 0.286 Uiso 1 1 calc R U . . .
C8_14 C 0.5171(10) 0.9130(11) 0.3123(9) 0.239(4) Uiso 1 1 d D U . . .
H8A_14 H 0.513455 0.887250 0.278153 0.286 Uiso 1 1 calc R U . . .
H8B_14 H 0.485947 0.936004 0.308604 0.286 Uiso 1 1 calc R U . . .
C9_14 C 0.4907(12) 0.8707(11) 0.3368(10) 0.239(4) Uiso 1 1 d D U . . .
H9A_14 H 0.445475 0.845776 0.315965 0.358 Uiso 1 1 calc R U . . .
H9B_14 H 0.519039 0.845672 0.339439 0.358 Uiso 1 1 calc R U . . .
H9C_14 H 0.491346 0.894754 0.370095 0.358 Uiso 1 1 calc R U . . .
O1_15 O 0.8870(3) 0.6528(3) 0.3856(3) 0.113(3) Uani 1 1 d D . . . .
C2_15 C 0.9437(10) 0.6841(9) 0.3793(8) 0.247(4) Uiso 1 1 d D U . . .
H2A_15 H 0.984224 0.690756 0.406203 0.296 Uiso 1 1 calc R U . . .
H2B_15 H 0.940280 0.722963 0.380275 0.296 Uiso 1 1 calc R U . . .
C3_15 C 0.9461(12) 0.6446(9) 0.3267(8) 0.247(4) Uiso 1 1 d D U . . .
H3_15 H 0.911773 0.652699 0.303617 0.296 Uiso 1 1 calc R U . . .
C4_15 C 1.0110(11) 0.6797(10) 0.3233(10) 0.247(4) Uiso 1 1 d D U . . .
H4A_15 H 1.047838 0.693639 0.354935 0.296 Uiso 1 1 calc R U . . .
H4B_15 H 1.022848 0.653964 0.296028 0.296 Uiso 1 1 calc R U . . .
C5_15 C 0.9982(13) 0.7315(11) 0.3132(10) 0.247(4) Uiso 1 1 d D U . . .
H5A_15 H 1.037945 0.754332 0.310888 0.371 Uiso 1 1 calc R U . . .
H5B_15 H 0.961749 0.717192 0.281770 0.371 Uiso 1 1 calc R U . . .
H5C_15 H 0.986633 0.756701 0.340430 0.371 Uiso 1 1 calc R U . . .
C6_15 C 0.9222(13) 0.5803(8) 0.3070(8) 0.247(4) Uiso 1 1 d D U . . .
H6A_15 H 0.886087 0.570537 0.319765 0.296 Uiso 1 1 calc R U . . .
H6B_15 H 0.958472 0.567882 0.322919 0.296 Uiso 1 1 calc R U . . .
C7_15 C 0.8966(14) 0.5392(9) 0.2504(8) 0.247(4) Uiso 1 1 d D U . . .
H7A_15 H 0.858485 0.549435 0.234151 0.296 Uiso 1 1 calc R U . . .
H7B_15 H 0.931657 0.549155 0.236772 0.296 Uiso 1 1 calc R U . . .
C8_15 C 0.8757(14) 0.4735(9) 0.2346(9) 0.247(4) Uiso 1 1 d D U . . .
H8A_15 H 0.828700 0.460100 0.231425 0.296 Uiso 1 1 calc R U . . .
H8B_15 H 0.901584 0.464402 0.261248 0.296 Uiso 1 1 calc R U . . .
C9_15 C 0.8844(13) 0.4362(10) 0.1831(9) 0.247(4) Uiso 1 1 d D U . . .
H9A_15 H 0.869641 0.393953 0.175598 0.371 Uiso 1 1 calc R U . . .
H9B_15 H 0.857893 0.443858 0.156168 0.371 Uiso 1 1 calc R U . . .
H9C_15 H 0.930905 0.448168 0.186043 0.371 Uiso 1 1 calc R U . . .
O1_16 O 0.3191(4) 0.9103(3) 0.8476(3) 0.109(2) Uani 1 1 d D . . . .
C2_16 C 0.2878(11) 0.9506(10) 0.8730(11) 0.312(6) Uiso 1 1 d D U . . .
H2A_16 H 0.289393 0.983198 0.861753 0.374 Uiso 1 1 calc R U . . .
H2B_16 H 0.311231 0.967966 0.909449 0.374 Uiso 1 1 calc R U . . .
C3_16 C 0.2136(11) 0.9145(12) 0.8605(12) 0.312(6) Uiso 1 1 d D U . . .
H3_16 H 0.199329 0.890259 0.823776 0.374 Uiso 1 1 calc R U . . .
C4_16 C 0.2117(14) 0.8667(13) 0.8820(13) 0.312(6) Uiso 1 1 d D U . . .
H4A_16 H 0.241112 0.843701 0.871399 0.374 Uiso 1 1 calc R U . . .
H4B_16 H 0.228845 0.886508 0.918894 0.374 Uiso 1 1 calc R U . . .
C5_16 C 0.1427(15) 0.8245(14) 0.8653(13) 0.312(6) Uiso 1 1 d D U . . .
H5A_16 H 0.144219 0.795399 0.879850 0.468 Uiso 1 1 calc R U . . .
H5B_16 H 0.113571 0.846908 0.876360 0.468 Uiso 1 1 calc R U . . .
H5C_16 H 0.125838 0.804101 0.828864 0.468 Uiso 1 1 calc R U . . .
C6_16 C 0.1654(13) 0.9485(13) 0.8641(12) 0.312(6) Uiso 1 1 d D U . . .
H6A_16 H 0.181523 0.981452 0.897507 0.374 Uiso 1 1 calc R U . . .
H6B_16 H 0.122576 0.922337 0.860001 0.374 Uiso 1 1 calc R U . . .
C7_16 C 0.1553(16) 0.9738(12) 0.8235(10) 0.312(6) Uiso 1 1 d D U . . .
H7A_16 H 0.173403 0.953622 0.797975 0.374 Uiso 1 1 calc R U . . .
H7B_16 H 0.107399 0.964702 0.806898 0.374 Uiso 1 1 calc R U . . .
C8_16 C 0.1871(15) 1.0393(13) 0.8434(12) 0.312(6) Uiso 1 1 d D U . . .
H8A_16 H 0.231851 1.046390 0.840842 0.374 Uiso 1 1 calc R U . . .
H8B_16 H 0.192309 1.056970 0.879171 0.374 Uiso 1 1 calc R U . . .
C9_16 C 0.1481(17) 1.0729(13) 0.8158(13) 0.312(6) Uiso 1 1 d D U . . .
H9A_16 H 0.172416 1.115181 0.831217 0.468 Uiso 1 1 calc R U . . .
H9B_16 H 0.143750 1.056690 0.780489 0.468 Uiso 1 1 calc R U . . .
H9C_16 H 0.104126 1.067292 0.818898 0.468 Uiso 1 1 calc R U . . .
O1_17 O 0.3652(3) 0.0573(3) 0.1602(2) 0.100(2) Uani 1 1 d D . . . .
C2_17 C 0.3541(11) 0.0111(7) 0.1126(6) 0.212(3) Uiso 1 1 d D U . . .
H2A_17 H 0.395443 0.001227 0.112094 0.254 Uiso 1 1 calc R U . . .
H2B_17 H 0.340762 0.024932 0.085915 0.254 Uiso 1 1 calc R U . . .
C3_17 C 0.2991(10) -0.0450(8) 0.1030(6) 0.212(3) Uiso 1 1 d D U . . .
H3_17 H 0.260090 -0.030907 0.105264 0.254 Uiso 1 1 calc R U . . .
C4_17 C 0.2767(10) -0.0917(9) 0.0477(6) 0.212(3) Uiso 1 1 d D U . . .
H4A_17 H 0.296309 -0.072687 0.028598 0.254 Uiso 1 1 calc R U . . .
H4B_17 H 0.295232 -0.124397 0.047611 0.254 Uiso 1 1 calc R U . . .
C5_17 C 0.2031(9) -0.1181(10) 0.0203(8) 0.212(3) Uiso 1 1 d D U . . .
H5A_17 H 0.194810 -0.146472 -0.013612 0.318 Uiso 1 1 calc R U . . .
H5B_17 H 0.182854 -0.138448 0.037966 0.318 Uiso 1 1 calc R U . . .
H5C_17 H 0.183934 -0.086577 0.018894 0.318 Uiso 1 1 calc R U . . .
C6_17 C 0.3115(9) -0.0682(9) 0.1419(7) 0.212(3) Uiso 1 1 d D U . . .
H6A_17 H 0.332769 -0.034364 0.174791 0.254 Uiso 1 1 calc R U . . .
H6B_17 H 0.343082 -0.090903 0.136845 0.254 Uiso 1 1 calc R U . . .
C7_17 C 0.2488(9) -0.1088(9) 0.1428(8) 0.212(3) Uiso 1 1 d D U . . .
H7A_17 H 0.223116 -0.139206 0.108777 0.254 Uiso 1 1 calc R U . . .
H7B_17 H 0.262108 -0.129262 0.164495 0.254 Uiso 1 1 calc R U . . .
C8_17 C 0.2065(9) -0.0729(10) 0.1621(7) 0.212(3) Uiso 1 1 d D U . . .
H8A_17 H 0.234005 -0.031131 0.182023 0.254 Uiso 1 1 calc R U . . .
H8B_17 H 0.189004 -0.087564 0.184311 0.254 Uiso 1 1 calc R U . . .
C9_17 C 0.1463(10) -0.0759(10) 0.1183(8) 0.212(3) Uiso 1 1 d D U . . .
H9A_17 H 0.120332 -0.051917 0.132617 0.318 Uiso 1 1 calc R U . . .
H9B_17 H 0.163368 -0.060603 0.096564 0.318 Uiso 1 1 calc R U . . .
H9C_17 H 0.118374 -0.117028 0.098852 0.318 Uiso 1 1 calc R U . . .
O1_18 O 0.5351(4) 0.6627(3) 0.8690(2) 0.106(2) Uani 1 1 d D . . . .
C2_18 C 0.5392(12) 0.7055(8) 0.9160(6) 0.242(4) Uiso 1 1 d D U . . .
H2A_18 H 0.515639 0.733686 0.910759 0.291 Uiso 1 1 calc R U . . .
H2B_18 H 0.585878 0.728086 0.936514 0.291 Uiso 1 1 calc R U . . .
C3_18 C 0.5065(9) 0.6706(11) 0.9428(7) 0.242(4) Uiso 1 1 d D U . . .
H3_18 H 0.505520 0.702346 0.973035 0.291 Uiso 1 1 calc R U . . .
C4_18 C 0.5540(11) 0.6399(10) 0.9642(9) 0.242(4) Uiso 1 1 d D U . . .
H4A_18 H 0.528548 0.610830 0.973282 0.291 Uiso 1 1 calc R U . . .
H4B_18 H 0.568945 0.617551 0.937320 0.291 Uiso 1 1 calc R U . . .
C5_18 C 0.6135(11) 0.6794(12) 1.0084(9) 0.242(4) Uiso 1 1 d D U . . .
H5A_18 H 0.639558 0.655525 1.018607 0.364 Uiso 1 1 calc R U . . .
H5B_18 H 0.640347 0.707648 0.999864 0.364 Uiso 1 1 calc R U . . .
H5C_18 H 0.599823 0.700907 1.035938 0.364 Uiso 1 1 calc R U . . .
C6_18 C 0.4376(9) 0.6340(11) 0.9168(10) 0.242(4) Uiso 1 1 d D U . . .
H6A_18 H 0.420309 0.629121 0.942907 0.291 Uiso 1 1 calc R U . . .
H6B_18 H 0.438657 0.594483 0.896192 0.291 Uiso 1 1 calc R U . . .
C7_18 C 0.3852(10) 0.6477(11) 0.8836(9) 0.242(4) Uiso 1 1 d D U . . .
H7A_18 H 0.396648 0.691044 0.893771 0.291 Uiso 1 1 calc R U . . .
H7B_18 H 0.383819 0.629349 0.848716 0.291 Uiso 1 1 calc R U . . .
C8_18 C 0.3184(10) 0.6251(10) 0.8865(10) 0.242(4) Uiso 1 1 d D U . . .
H8A_18 H 0.285593 0.633968 0.863508 0.291 Uiso 1 1 calc R U . . .
H8B_18 H 0.318987 0.646826 0.920729 0.291 Uiso 1 1 calc R U . . .
C9_18 C 0.2948(12) 0.5548(10) 0.8728(10) 0.242(4) Uiso 1 1 d D U . . .
H9A_18 H 0.251080 0.543451 0.875582 0.364 Uiso 1 1 calc R U . . .
H9B_18 H 0.292865 0.532725 0.838693 0.364 Uiso 1 1 calc R U . . .
H9C_18 H 0.326304 0.545601 0.895992 0.364 Uiso 1 1 calc R U . . .
O1_19 O 0.4507(3) 0.5371(2) 0.15667(9) 0.129(3) Uani 1 1 d D . . . .
C2_19 C 0.44429(15) 0.50831(12) 0.10542(7) 0.343(7) Uiso 1 1 d D U . . .
H2A_19 H 0.397088 0.491985 0.084522 0.411 Uiso 1 1 calc R U . . .
H2B_19 H 0.463311 0.475196 0.100813 0.411 Uiso 1 1 calc R U . . .
C3_19 C 0.48157(9) 0.55440(10) 0.08906(7) 0.343(7) Uiso 1 1 d D U . . .
H3_19 H 0.478805 0.591552 0.113332 0.411 Uiso 1 1 calc R U . . .
C4_19 C 0.55726(10) 0.56603(12) 0.10835(13) 0.343(7) Uiso 1 1 d D U . . .
H4A_19 H 0.574450 0.568665 0.081614 0.411 Uiso 1 1 calc R U . . .
H4B_19 H 0.577016 0.605191 0.136847 0.411 Uiso 1 1 calc R U . . .
C5_19 C 0.58109(18) 0.52252(12) 0.12442(19) 0.343(7) Uiso 1 1 d D U . . .
H5A_19 H 0.629368 0.534852 0.135684 0.514 Uiso 1 1 calc R U . . .
H5B_19 H 0.566131 0.520270 0.151836 0.514 Uiso 1 1 calc R U . . .
H5C_19 H 0.563554 0.483601 0.096388 0.514 Uiso 1 1 calc R U . . .
C6_19 C 0.44672(10) 0.55741(13) 0.04198(8) 0.343(7) Uiso 1 1 d D U . . .
H6A_19 H 0.429452 0.517168 0.014889 0.411 Uiso 1 1 calc R U . . .
H6B_19 H 0.478410 0.582282 0.033268 0.411 Uiso 1 1 calc R U . . .
C7_19 C 0.38835(10) 0.58353(14) 0.04568(15) 0.343(7) Uiso 1 1 d D U . . .
H7A_19 H 0.384017 0.590971 0.078849 0.411 Uiso 1 1 calc R U . . .
H7B_19 H 0.398672 0.621949 0.042852 0.411 Uiso 1 1 calc R U . . .
C8_19 C 0.32529(10) 0.5443(3) 0.00704(12) 0.343(7) Uiso 1 1 d D U . . .
H8A_19 H 0.331176 0.505394 -0.009381 0.411 Uiso 1 1 calc R U . . .
H8B_19 H 0.315617 0.560606 -0.018438 0.411 Uiso 1 1 calc R U . . .
C9_19 C 0.26278(13) 0.5335(7) 0.02338(17) 0.343(7) Uiso 1 1 d D U . . .
H9A_19 H 0.224317 0.506693 -0.005882 0.514 Uiso 1 1 calc R U . . .
H9B_19 H 0.270386 0.515846 0.047638 0.514 Uiso 1 1 calc R U . . .
H9C_19 H 0.254760 0.571295 0.038542 0.514 Uiso 1 1 calc R U . . .
O1_20 O 0.7260(3) 1.1230(3) 0.5850(3) 0.0950(19) Uani 1 1 d D . . . .
C2_20 C 0.7473(15) 1.1765(7) 0.5767(9) 0.276(5) Uiso 1 1 d D U . . .
H2A_20 H 0.714222 1.174925 0.547106 0.331 Uiso 1 1 calc R U . . .
H2B_20 H 0.789828 1.179331 0.570645 0.331 Uiso 1 1 calc R U . . .
C3_20 C 0.7552(11) 1.2324(8) 0.6243(9) 0.276(5) Uiso 1 1 d D U . . .
H3_20 H 0.785977 1.230622 0.653822 0.331 Uiso 1 1 calc R U . . .
C4_20 C 0.6848(12) 1.2242(13) 0.6307(10) 0.276(5) Uiso 1 1 d D U . . .
H4A_20 H 0.668098 1.185156 0.631168 0.331 Uiso 1 1 calc R U . . .
H4B_20 H 0.687472 1.255390 0.662222 0.331 Uiso 1 1 calc R U . . .
C5_20 C 0.6396(13) 1.2290(14) 0.5864(11) 0.276(5) Uiso 1 1 d D U . . .
H5A_20 H 0.595333 1.224173 0.588703 0.414 Uiso 1 1 calc R U . . .
H5B_20 H 0.656817 1.267796 0.586344 0.414 Uiso 1 1 calc R U . . .
H5C_20 H 0.637541 1.197916 0.555448 0.414 Uiso 1 1 calc R U . . .
C6_20 C 0.7782(14) 1.2939(9) 0.6269(9) 0.276(5) Uiso 1 1 d D U . . .
H6A_20 H 0.739815 1.302926 0.609528 0.331 Uiso 1 1 calc R U . . .
H6B_20 H 0.809993 1.294963 0.608868 0.331 Uiso 1 1 calc R U . . .
C7_20 C 0.8115(15) 1.3434(10) 0.6813(9) 0.276(5) Uiso 1 1 d D U . . .
H7A_20 H 0.780504 1.338751 0.699510 0.331 Uiso 1 1 calc R U . . .
H7B_20 H 0.850960 1.334534 0.697198 0.331 Uiso 1 1 calc R U . . .
C8_20 C 0.8328(13) 1.4077(10) 0.6905(11) 0.276(5) Uiso 1 1 d D U . . .
H8A_20 H 0.833573 1.409895 0.658642 0.331 Uiso 1 1 calc R U . . .
H8B_20 H 0.878722 1.425537 0.714013 0.331 Uiso 1 1 calc R U . . .
C9_20 C 0.7892(15) 1.4487(12) 0.7125(12) 0.276(5) Uiso 1 1 d D U . . .
H9A_20 H 0.808425 1.489263 0.716696 0.414 Uiso 1 1 calc R U . . .
H9B_20 H 0.743840 1.432822 0.689151 0.414 Uiso 1 1 calc R U . . .
H9C_20 H 0.789183 1.448532 0.744760 0.414 Uiso 1 1 calc R U . . .
O1_21 O 0.1961(3) 0.2040(3) 0.6295(2) 0.0920(19) Uani 1 1 d D . . . .
C2_21 C 0.1750(13) 0.1589(8) 0.6462(7) 0.241(4) Uiso 1 1 d D U . . .
H2A_21 H 0.207869 0.137344 0.648818 0.289 Uiso 1 1 calc R U . . .
H2B_21 H 0.132326 0.130250 0.621958 0.289 Uiso 1 1 calc R U . . .
C3_21 C 0.1675(12) 0.1882(9) 0.6983(7) 0.241(4) Uiso 1 1 d D U . . .
H3_21 H 0.137285 0.210808 0.689677 0.289 Uiso 1 1 calc R U . . .
C4_21 C 0.1188(11) 0.1424(10) 0.7086(9) 0.241(4) Uiso 1 1 d D U . . .
H4A_21 H 0.111174 0.162673 0.740082 0.289 Uiso 1 1 calc R U . . .
H4B_21 H 0.075804 0.124650 0.681171 0.289 Uiso 1 1 calc R U . . .
C5_21 C 0.1491(13) 0.0947(10) 0.7123(10) 0.241(4) Uiso 1 1 d D U . . .
H5A_21 H 0.119391 0.065937 0.718620 0.361 Uiso 1 1 calc R U . . .
H5B_21 H 0.156169 0.074581 0.680895 0.361 Uiso 1 1 calc R U . . .
H5C_21 H 0.191421 0.112477 0.739609 0.361 Uiso 1 1 calc R U . . .
C6_21 C 0.2220(11) 0.2378(9) 0.7391(8) 0.241(4) Uiso 1 1 d D U . . .
H6A_21 H 0.242747 0.263978 0.725293 0.289 Uiso 1 1 calc R U . . .
H6B_21 H 0.255729 0.222179 0.753798 0.289 Uiso 1 1 calc R U . . .
C7_21 C 0.1988(12) 0.2750(10) 0.7809(8) 0.241(4) Uiso 1 1 d D U . . .
H7A_21 H 0.152462 0.272673 0.765721 0.289 Uiso 1 1 calc R U . . .
H7B_21 H 0.199589 0.256739 0.805160 0.289 Uiso 1 1 calc R U . . .
C8_21 C 0.2390(13) 0.3392(10) 0.8089(9) 0.241(4) Uiso 1 1 d D U . . .
H8A_21 H 0.227087 0.360961 0.788050 0.289 Uiso 1 1 calc R U . . .
H8B_21 H 0.286341 0.342759 0.815506 0.289 Uiso 1 1 calc R U . . .
C9_21 C 0.2269(13) 0.3685(11) 0.8607(8) 0.241(4) Uiso 1 1 d D U . . .
H9A_21 H 0.253757 0.410149 0.877940 0.361 Uiso 1 1 calc R U . . .
H9B_21 H 0.180218 0.365668 0.854240 0.361 Uiso 1 1 calc R U . . .
H9C_21 H 0.239418 0.347483 0.881671 0.361 Uiso 1 1 calc R U . . .
O1_22 O 0.2852(4) 0.3713(3) 0.1562(2) 0.106(2) Uani 1 1 d D . . . .
C2_22 C 0.2620(11) 0.3421(10) 0.1023(6) 0.252(4) Uiso 1 1 d D U . . .
H2A_22 H 0.296918 0.328710 0.090692 0.303 Uiso 1 1 calc R U . . .
H2B_22 H 0.249915 0.369636 0.087551 0.303 Uiso 1 1 calc R U . . .
C3_22 C 0.1993(10) 0.2870(10) 0.0860(7) 0.252(4) Uiso 1 1 d D U . . .
H3_22 H 0.215342 0.264527 0.105546 0.303 Uiso 1 1 calc R U . . .
C4_22 C 0.1835(13) 0.2437(10) 0.0301(8) 0.252(4) Uiso 1 1 d D U . . .
C5_22 C 0.1834(14) 0.2699(12) -0.0074(9) 0.252(4) Uiso 1 1 d D U . . .
H5A_22 H 0.172956 0.238346 -0.040370 0.379 Uiso 1 1 calc R U . . .
H5B_22 H 0.150290 0.290793 -0.008507 0.379 Uiso 1 1 calc R U . . .
H5C_22 H 0.227061 0.297821 0.002010 0.379 Uiso 1 1 calc R U . . .
C6_22 C 0.1441(11) 0.3015(10) 0.1021(10) 0.252(4) Uiso 1 1 d D U . . .
H6A_22 H 0.119023 0.315218 0.078604 0.303 Uiso 1 1 calc R U . . .
H6B_22 H 0.162805 0.335045 0.135274 0.303 Uiso 1 1 calc R U . . .
C7_22 C 0.0950(10) 0.2510(11) 0.1054(10) 0.252(4) Uiso 1 1 d D U . . .
H7A_22 H 0.091957 0.213108 0.079238 0.303 Uiso 1 1 calc R U . . .
H7B_22 H 0.113826 0.249528 0.138001 0.303 Uiso 1 1 calc R U . . .
C8_22 C 0.0272(11) 0.2547(11) 0.0999(10) 0.252(4) Uiso 1 1 d D U . . .
H8A_22 H 0.020746 0.283390 0.085015 0.303 Uiso 1 1 calc R U . . .
H8B_22 H 0.024178 0.271251 0.133719 0.303 Uiso 1 1 calc R U . . .
C9_22 C -0.0331(11) 0.1942(11) 0.0671(10) 0.252(4) Uiso 1 1 d D U . . .
H9A_22 H -0.074949 0.202529 0.066347 0.379 Uiso 1 1 calc R U . . .
H9B_22 H -0.032142 0.177828 0.033034 0.379 Uiso 1 1 calc R U . . .
H9C_22 H -0.028697 0.165643 0.081921 0.379 Uiso 1 1 calc R U . . .
O1_23 O 0.5344(5) 1.0308(4) 0.5531(4) 0.150(4) Uani 1 1 d . . . . .
C1_23 C 0.4738(6) 0.9794(7) 0.5317(8) 0.146(6) Uani 1 1 d . . . . .
H1A_23 H 0.475006 0.958461 0.554045 0.175 Uiso 1 1 calc R U . . .
H1B_23 H 0.434679 0.993526 0.529288 0.175 Uiso 1 1 calc R U . . .
C2_23 C 0.4684(9) 0.9386(6) 0.4822(7) 0.155(6) Uani 1 1 d . . . . .
H2A_23 H 0.428054 0.904443 0.468868 0.187 Uiso 1 1 calc R U . . .
H2B_23 H 0.506840 0.923425 0.484770 0.187 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A_1 C2A_1 1.12(2) . ?
C2A_1 C3_1 1.539(19) . ?
C1B_1 C2B_1 1.20(4) . ?
C2B_1 C3_1 1.72(3) . ?
C3_1 C4_1 1.504(11) . ?
C4_1 N5_1 1.457(8) . ?
N5_1 C6_1 1.3900 . ?
N5_1 C10_1 1.3900 . ?
C6_1 C7_1 1.3900 . ?
C7_1 C8_1 1.3900 . ?
C8_1 C9_1 1.3900 . ?
C8_1 C11_1 1.482(9) . ?
C9_1 C10_1 1.3900 . ?
C11_1 C12_1 1.329(12) . ?
C12_1 C15_1 1.453(9) . ?
C13_1 C14_1 1.3900 . ?
C13_1 N18_1 1.3900 . ?
C14_1 C15_1 1.3900 . ?
C15_1 C16_1 1.3900 . ?
C16_1 C17_1 1.3900 . ?
C17_1 N18_1 1.3900 . ?
N18_1 C19_1 1.441(9) . ?
C19_1 C20_1 1.518(13) . ?
C20_1 C21_1 1.451(14) . ?
C21_1 C22_1 1.195(14) . ?
P1_2 F6_2 1.562(8) . ?
P1_2 F1_2 1.564(8) . ?
P1_2 F5_2 1.576(8) . ?
P1_2 F2_2 1.580(7) . ?
P1_2 F4_2 1.590(7) . ?
P1_2 F3_2 1.595(7) . ?
P1_3 P1_4 0.17(2) 2_566 ?
P1_3 F4_4 1.462(19) 2_566 ?
P1_3 F6_4 1.483(15) 2_566 ?
P1_3 F2_3 1.528(13) . ?
P1_3 F6_3 1.550(15) . ?
P1_3 F1_3 1.552(14) . ?
P1_3 F1_4 1.56(2) 2_566 ?
P1_3 F5_3 1.574(15) . ?
P1_3 F3_3 1.585(14) . ?
P1_3 F3_4 1.61(2) 2_566 ?
P1_3 F5_4 1.619(17) 2_566 ?
P1_3 F4_3 1.638(14) . ?
F1_3 F3_4 1.064(19) 2_566 ?
F1_3 F6_4 1.451(19) 2_566 ?
F1_3 P1_4 1.600(19) 2_566 ?
F2_3 F4_4 1.03(2) 2_566 ?
F2_3 P1_4 1.610(19) 2_566 ?
F2_3 F5_4 1.61(2) 2_566 ?
F3_3 F1_4 0.779(16) 2_566 ?
F3_3 P1_4 1.55(2) 2_566 ?
F3_3 F5_4 1.61(2) 2_566 ?
F4_3 F2_4 0.84(2) 2_566 ?
F4_3 F6_4 1.35(2) 2_566 ?
F4_3 P1_4 1.55(2) 2_566 ?
F5_3 F4_4 1.45(2) 2_566 ?
F5_3 F6_4 1.47(2) 2_566 ?
F5_3 F1_4 1.56(2) 2_566 ?
F5_3 P1_4 1.72(2) 2_566 ?
F6_3 F5_4 1.235(19) 2_566 ?
F6_3 F3_4 1.34(2) 2_566 ?
F6_3 P1_4 1.406(19) 2_566 ?
F6_3 F2_4 1.61(2) 2_566 ?
P1_4 F5_4 1.531(14) . ?
P1_4 F6_4 1.537(13) . ?
P1_4 F3_4 1.579(15) . ?
P1_4 F1_4 1.581(15) . ?
P1_4 F2_4 1.594(15) . ?
P1_4 F4_4 1.622(15) . ?
C1_5 C6_5 1.380(10) . ?
C1_5 C2_5 1.404(10) . ?
C2_5 C3_5 1.384(11) . ?
C2_5 N72_5 1.411(10) . ?
C3_5 O1_9 1.365(9) . ?
C3_5 C4_5 1.397(12) . ?
C4_5 C5_5 1.385(12) . ?
C5_5 O1_17 1.359(10) . ?
C5_5 C6_5 1.392(10) . ?
C6_5 N7_5 1.420(10) . ?
N7_5 C8_5 1.359(9) . ?
C8_5 O9_5 1.215(8) . ?
C8_5 C11_5 1.500(10) . ?
C10_5 C11_5 1.374(11) . ?
C10_5 C15_5 1.394(10) . ?
C11_5 N12_5 1.340(9) . ?
N12_5 C13_5 1.322(10) . ?
C13_5 N14_5 1.308(10) . ?
N14_5 C15_5 1.338(9) . ?
C15_5 C16_5 1.470(11) . ?
C16_5 O17_5 1.263(9) . ?
C16_5 N18_5 1.366(8) . ?
N18_5 C20_5 1.408(10) . ?
C19_5 C24_5 1.389(11) . ?
C19_5 C20_5 1.415(11) . ?
C20_5 C21_5 1.383(10) . ?
C21_5 O1_8 1.364(10) . ?
C21_5 C22_5 1.371(11) . ?
C22_5 C23_5 1.420(12) . ?
C23_5 O1_21 1.352(10) . ?
C23_5 C24_5 1.409(10) . ?
C24_5 N25_5 1.384(10) . ?
N25_5 C26_5 1.339(10) . ?
C26_5 O27_5 1.238(9) . ?
C26_5 C29_5 1.484(12) . ?
C28_5 C29_5 1.378(11) . ?
C28_5 C33_5 1.389(12) . ?
C29_5 N30_5 1.355(10) . ?
N30_5 C31_5 1.327(12) . ?
C31_5 N32_5 1.317(11) . ?
N32_5 C33_5 1.333(10) . ?
C33_5 C34_5 1.500(12) . ?
C34_5 O35_5 1.239(9) . ?
C34_5 N36_5 1.330(11) . ?
N36_5 C38_5 1.423(11) . ?
C37_5 C38_5 1.376(11) . ?
C37_5 C42_5 1.410(12) . ?
C38_5 C39_5 1.377(11) . ?
C39_5 O1_18 1.369(10) . ?
C39_5 C40_5 1.392(12) . ?
C40_5 C41_5 1.407(12) . ?
C41_5 O1_11 1.358(11) . ?
C41_5 C42_5 1.374(11) . ?
C42_5 N43_5 1.390(10) . ?
N43_5 C44_5 1.346(10) . ?
C44_5 O45_5 1.255(9) . ?
C44_5 C47_5 1.501(11) . ?
C46_5 C47_5 1.386(11) . ?
C46_5 C51_5 1.390(10) . ?
C47_5 N48_5 1.350(9) . ?
N48_5 C49_5 1.320(10) . ?
C49_5 N50_5 1.357(10) . ?
N50_5 C51_5 1.353(9) . ?
C51_5 C52_5 1.446(11) . ?
C52_5 O53_5 1.261(9) . ?
C52_5 N54_5 1.342(10) . ?
N54_5 C56_5 1.432(10) . ?
C55_5 C56_5 1.370(11) . ?
C55_5 C60_5 1.378(11) . ?
C56_5 C57_5 1.371(10) . ?
C57_5 O1_7 1.389(10) . ?
C57_5 C58_5 1.395(11) . ?
C58_5 C59_5 1.372(12) . ?
C59_5 O1_15 1.339(10) . ?
C59_5 C60_5 1.406(11) . ?
C60_5 N61_5 1.440(10) . ?
N61_5 C62_5 1.343(10) . ?
C62_5 O63_5 1.225(9) . ?
C62_5 C65_5 1.481(12) . ?
C64_5 C65_5 1.352(11) . ?
C64_5 C69_5 1.405(11) . ?
C65_5 N66_5 1.380(10) . ?
N66_5 C67_5 1.321(12) . ?
C67_5 N68_5 1.357(11) . ?
N68_5 C69_5 1.354(10) . ?
C69_5 C70_5 1.470(11) . ?
C70_5 O71_5 1.249(9) . ?
C70_5 N72_5 1.341(10) . ?
C1_6 C2_6 1.388(12) . ?
C1_6 C6_6 1.404(12) . ?
C2_6 N72_6 1.413(12) . ?
C2_6 C3_6 1.437(15) . ?
C3_6 C4_6 1.316(15) . ?
C3_6 O1_19 1.360(11) . ?
C4_6 C5_6 1.407(14) . ?
C5_6 O1_22 1.358(11) . ?
C5_6 C6_6 1.362(13) . ?
C6_6 N7_6 1.412(11) . ?
N7_6 C8_6 1.351(11) . ?
C8_6 O9_6 1.259(10) . ?
C8_6 C11_6 1.474(11) . ?
C10_6 C11_6 1.350(12) . ?
C10_6 C15_6 1.373(11) . ?
C11_6 N12_6 1.385(10) . ?
N12_6 C13_6 1.342(11) . ?
C13_6 N14_6 1.290(12) . ?
N14_6 C15_6 1.387(10) . ?
C15_6 C16_6 1.464(12) . ?
C16_6 O17_6 1.230(10) . ?
C16_6 N18_6 1.383(10) . ?
N18_6 C20_6 1.380(11) . ?
C19_6 C20_6 1.358(13) . ?
C19_6 C24_6 1.396(13) . ?
C20_6 C21_6 1.404(11) . ?
C21_6 C22_6 1.375(14) . ?
C21_6 O1_12 1.385(10) . ?
C22_6 C23_6 1.361(14) . ?
C23_6 C24_6 1.354(12) . ?
C23_6 O1_10 1.409(12) . ?
C24_6 N25_6 1.434(12) . ?
N25_6 C26_6 1.332(12) . ?
C26_6 O27_6 1.268(13) . ?
C26_6 C29_6 1.463(15) . ?
C28_6 C33_6 1.350(14) . ?
C28_6 C29_6 1.407(13) . ?
C29_6 N30_6 1.346(12) . ?
N30_6 C31_6 1.339(13) . ?
C31_6 N32_6 1.307(12) . ?
N32_6 C33_6 1.349(11) . ?
C33_6 C34_6 1.518(13) . ?
C34_6 O35_6 1.226(10) . ?
C34_6 N36_6 1.336(11) . ?
N36_6 C38_6 1.425(10) . ?
C37_6 C42_6 1.370(12) . ?
C37_6 C38_6 1.388(12) . ?
C38_6 C39_6 1.381(12) . ?
C39_6 O1_16 1.342(11) . ?
C39_6 C40_6 1.374(13) . ?
C40_6 C41_6 1.337(13) . ?
C41_6 O1_13 1.399(11) . ?
C41_6 C42_6 1.424(12) . ?
C42_6 N43_6 1.402(11) . ?
N43_6 C44_6 1.353(12) . ?
C44_6 O45_6 1.238(10) . ?
C44_6 C47_6 1.468(12) . ?
C46_6 C51_6 1.355(12) . ?
C46_6 C47_6 1.404(13) . ?
C47_6 N48_6 1.379(11) . ?
N48_6 C49_6 1.306(13) . ?
C49_6 N50_6 1.330(14) . ?
N50_6 C51_6 1.354(12) . ?
C51_6 C52_6 1.475(14) . ?
C52_6 O53_6 1.247(10) . ?
C52_6 N54_6 1.343(10) . ?
N54_6 C56_6 1.371(12) . ?
C55_6 C60_6 1.357(13) . ?
C55_6 C56_6 1.405(13) . ?
C56_6 C57_6 1.430(12) . ?
C57_6 C58_6 1.353(13) . ?
C57_6 O1_20 1.394(11) . ?
C58_6 C59_6 1.378(12) . ?
C59_6 O1_14 1.376(11) . ?
C59_6 C60_6 1.390(11) . ?
C60_6 N61_6 1.423(11) . ?
N61_6 C62_6 1.358(10) . ?
C62_6 O63_6 1.266(11) . ?
C62_6 C65_6 1.450(14) . ?
C64_6 C69_6 1.358(13) . ?
C64_6 C65_6 1.364(12) . ?
C65_6 N66_6 1.356(11) . ?
N66_6 C67_6 1.310(13) . ?
C67_6 N68_6 1.344(12) . ?
N68_6 C69_6 1.345(11) . ?
C69_6 C70_6 1.509(13) . ?
C70_6 O71_6 1.254(10) . ?
C70_6 N72_6 1.312(12) . ?
O1_7 C2_7 1.425(10) . ?
C2_7 C3_7 1.541(11) . ?
C3_7 C6_7 1.430(11) . ?
C3_7 C4_7 1.543(12) . ?
C4_7 C5_7 1.463(11) . ?
C6_7 C7_7 1.511(11) . ?
C7_7 C8_7 1.451(11) . ?
C8_7 C9_7 1.569(12) . ?
O1_8 C2_8 1.428(11) . ?
C2_8 C3_8 1.527(12) . ?
C3_8 C6_8 1.430(12) . ?
C3_8 C4_8 1.537(12) . ?
C4_8 C5_8 1.503(12) . ?
C6_8 C7_8 1.508(12) . ?
C7_8 C8_8 1.488(12) . ?
C8_8 C9_8 1.563(12) . ?
O1_9 C2_9 1.402(3) . ?
C2_9 C3_9 1.546(3) . ?
C3_9 C6_9 1.450(2) . ?
C3_9 C4_9 1.521(2) . ?
C4_9 C5_9 1.448(3) . ?
C6_9 C7_9 1.532(3) . ?
C7_9 C8_9 1.437(2) . ?
C8_9 C9_9 1.544(3) . ?
O1_10 C2_10 1.399(13) . ?
C2_10 C3_10 1.538(13) . ?
C3_10 C6_10 1.449(13) . ?
C3_10 C4_10 1.517(13) . ?
C4_10 C5_10 1.470(14) . ?
C6_10 C7_10 1.491(13) . ?
C7_10 C8_10 1.453(14) . ?
C8_10 C9_10 1.559(14) . ?
O1_11 C2_11 1.413(12) . ?
C2_11 C3_11 1.534(13) . ?
C3_11 C6_11 1.471(13) . ?
C3_11 C4_11 1.524(13) . ?
C4_11 C5_11 1.489(13) . ?
C6_11 C7_11 1.492(13) . ?
C7_11 C8_11 1.485(13) . ?
C8_11 C9_11 1.566(13) . ?
O1_12 C2_12 1.402(3) . ?
C2_12 C3_12 1.546(3) . ?
C3_12 C6_12 1.450(2) . ?
C3_12 C4_12 1.521(2) . ?
C4_12 C5_12 1.448(3) . ?
C6_12 C7_12 1.532(3) . ?
C7_12 C8_12 1.437(2) . ?
C8_12 C9_12 1.544(3) . ?
O1_13 C2_13 1.423(13) . ?
C2_13 C3_13 1.547(14) . ?
C3_13 C6_13 1.467(14) . ?
C3_13 C4_13 1.547(14) . ?
C4_13 C5_13 1.460(14) . ?
C6_13 C7_13 1.512(14) . ?
C7_13 C8_13 1.456(14) . ?
C8_13 C9_13 1.607(14) . ?
O1_14 C2_14 1.398(13) . ?
C2_14 C3_14 1.544(14) . ?
C3_14 C6_14 1.462(14) . ?
C3_14 C4_14 1.552(14) . ?
C4_14 C5_14 1.476(14) . ?
C6_14 C7_14 1.524(14) . ?
C7_14 C8_14 1.438(14) . ?
C8_14 C9_14 1.560(14) . ?
O1_15 C2_15 1.402(13) . ?
C2_15 C3_15 1.555(14) . ?
C3_15 C6_15 1.426(13) . ?
C3_15 C4_15 1.539(14) . ?
C4_15 C5_15 1.470(14) . ?
C6_15 C7_15 1.525(14) . ?
C7_15 C8_15 1.469(14) . ?
C8_15 C9_15 1.574(14) . ?
O1_16 C2_16 1.420(14) . ?
C2_16 C3_16 1.555(15) . ?
C3_16 C6_16 1.461(14) . ?
C3_16 C4_16 1.523(14) . ?
C4_16 C5_16 1.490(15) . ?
C6_16 C7_16 1.527(15) . ?
C7_16 C8_16 1.468(15) . ?
C8_16 C9_16 1.572(12) . ?
O1_17 C2_17 1.412(13) . ?
C2_17 C3_17 1.526(13) . ?
C3_17 C6_17 1.447(13) . ?
C3_17 C4_17 1.539(13) . ?
C4_17 C5_17 1.483(14) . ?
C6_17 C7_17 1.530(14) . ?
C7_17 C8_17 1.474(14) . ?
C8_17 C9_17 1.564(14) . ?
O1_18 C2_18 1.405(14) . ?
C2_18 C3_18 1.542(14) . ?
C3_18 C6_18 1.434(14) . ?
C3_18 C4_18 1.532(14) . ?
C4_18 C5_18 1.461(14) . ?
C6_18 C7_18 1.481(14) . ?
C7_18 C8_18 1.471(14) . ?
C8_18 C9_18 1.589(14) . ?
O1_19 C2_19 1.402(3) . ?
C2_19 C3_19 1.546(3) . ?
C3_19 C6_19 1.450(2) . ?
C3_19 C4_19 1.521(2) . ?
C4_19 C5_19 1.448(3) . ?
C6_19 C7_19 1.532(3) . ?
C7_19 C8_19 1.437(2) . ?
C8_19 C9_19 1.544(3) . ?
O1_20 C2_20 1.436(14) . ?
C2_20 C3_20 1.549(14) . ?
C3_20 C6_20 1.474(14) . ?
C3_20 C4_20 1.555(14) . ?
C4_20 C5_20 1.488(15) . ?
C6_20 C7_20 1.537(15) . ?
C7_20 C8_20 1.473(14) . ?
C8_20 C9_20 1.601(15) . ?
O1_21 C2_21 1.410(13) . ?
C2_21 C3_21 1.532(13) . ?
C3_21 C6_21 1.441(14) . ?
C3_21 C4_21 1.552(14) . ?
C4_21 C5_21 1.479(14) . ?
C6_21 C7_21 1.533(14) . ?
C7_21 C8_21 1.474(14) . ?
C8_21 C9_21 1.573(14) . ?
O1_22 C2_22 1.418(13) . ?
C2_22 C3_22 1.557(14) . ?
C3_22 C6_22 1.449(14) . ?
C3_22 C4_22 1.546(14) . ?
C4_22 C5_22 1.469(14) . ?
C6_22 C7_22 1.518(14) . ?
C7_22 C8_22 1.455(14) . ?
C8_22 C9_22 1.581(14) . ?
O1_23 C1_23 1.454(15) . ?
O1_23 C2_23 1.484(18) 2_676 ?
C1_23 C2_23 1.43(2) . ?

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
C1A_1 C2A_1 C3_1 171.4(18) . . ?
C1B_1 C2B_1 C3_1 176(2) . . ?
C4_1 C3_1 C2A_1 111.5(9) . . ?
C4_1 C3_1 C2B_1 105.7(11) . . ?
C2A_1 C3_1 C2B_1 113.2(11) . . ?
N5_1 C4_1 C3_1 111.1(7) . . ?
C6_1 N5_1 C10_1 120.0 . . ?
C6_1 N5_1 C4_1 119.3(5) . . ?
C10_1 N5_1 C4_1 120.7(5) . . ?
C7_1 C6_1 N5_1 120.0 . . ?
C6_1 C7_1 C8_1 120.0 . . ?
C9_1 C8_1 C7_1 120.0 . . ?
C9_1 C8_1 C11_1 121.9(5) . . ?
C7_1 C8_1 C11_1 117.9(5) . . ?
C8_1 C9_1 C10_1 120.0 . . ?
C9_1 C10_1 N5_1 120.0 . . ?
C12_1 C11_1 C8_1 125.0(7) . . ?
C11_1 C12_1 C15_1 124.7(7) . . ?
C14_1 C13_1 N18_1 120.0 . . ?
C15_1 C14_1 C13_1 120.0 . . ?
C14_1 C15_1 C16_1 120.0 . . ?
C14_1 C15_1 C12_1 122.9(5) . . ?
C16_1 C15_1 C12_1 117.1(5) . . ?
C17_1 C16_1 C15_1 120.0 . . ?
C16_1 C17_1 N18_1 120.0 . . ?
C17_1 N18_1 C13_1 120.0 . . ?
C17_1 N18_1 C19_1 119.6(5) . . ?
C13_1 N18_1 C19_1 120.3(5) . . ?
N18_1 C19_1 C20_1 109.2(7) . . ?
C21_1 C20_1 C19_1 114.9(9) . . ?
C22_1 C21_1 C20_1 175.1(11) . . ?
F6_2 P1_2 F1_2 86.6(4) . . ?
F6_2 P1_2 F5_2 178.2(5) . . ?
F1_2 P1_2 F5_2 94.7(5) . . ?
F6_2 P1_2 F2_2 88.8(5) . . ?
F1_2 P1_2 F2_2 91.3(4) . . ?
F5_2 P1_2 F2_2 89.9(5) . . ?
F6_2 P1_2 F4_2 90.4(4) . . ?
F1_2 P1_2 F4_2 89.0(5) . . ?
F5_2 P1_2 F4_2 90.9(5) . . ?
F2_2 P1_2 F4_2 179.1(6) . . ?
F6_2 P1_2 F3_2 91.4(4) . . ?
F1_2 P1_2 F3_2 176.7(5) . . ?
F5_2 P1_2 F3_2 87.5(4) . . ?
F2_2 P1_2 F3_2 91.3(4) . . ?
F4_2 P1_2 F3_2 88.5(4) . . ?
P1_4 P1_3 F4_4 155(8) 2_566 2_566 ?
P1_4 P1_3 F6_4 105(8) 2_566 2_566 ?
F4_4 P1_3 F6_4 100.0(12) 2_566 2_566 ?
P1_4 P1_3 F2_3 115(8) 2_566 . ?
F4_4 P1_3 F2_3 40.1(8) 2_566 . ?
F6_4 P1_3 F2_3 134.9(12) 2_566 . ?
P1_4 P1_3 F6_3 32(9) 2_566 . ?
F4_4 P1_3 F6_3 128.3(13) 2_566 . ?
F6_4 P1_3 F6_3 119.2(11) 2_566 . ?
F2_3 P1_3 F6_3 89.0(11) . . ?
P1_4 P1_3 F1_3 103(8) 2_566 . ?
F4_4 P1_3 F1_3 87.6(11) 2_566 . ?
F6_4 P1_3 F1_3 57.1(9) 2_566 . ?
F2_3 P1_3 F1_3 93.7(10) . . ?
F6_3 P1_3 F1_3 87.1(9) . . ?
P1_4 P1_3 F1_4 93(9) 2_566 2_566 ?
F4_4 P1_3 F1_4 89.6(10) 2_566 2_566 ?
F6_4 P1_3 F1_4 93.0(11) 2_566 2_566 ?
F2_3 P1_3 F1_4 103.9(10) . 2_566 ?
F6_3 P1_3 F1_4 118.3(11) . 2_566 ?
F1_3 P1_3 F1_4 148.8(12) . 2_566 ?
P1_4 P1_3 F5_3 143(9) 2_566 . ?
F4_4 P1_3 F5_3 56.7(11) 2_566 . ?
F6_4 P1_3 F5_3 57.6(10) 2_566 . ?
F2_3 P1_3 F5_3 95.9(11) . . ?
F6_3 P1_3 F5_3 175.0(13) . . ?
F1_3 P1_3 F5_3 93.6(10) . . ?
F1_4 P1_3 F5_3 59.5(10) 2_566 . ?
P1_4 P1_3 F3_3 75(9) 2_566 . ?
F4_4 P1_3 F3_3 96.0(10) 2_566 . ?
F6_4 P1_3 F3_3 119.1(12) 2_566 . ?
F2_3 P1_3 F3_3 91.1(9) . . ?
F6_3 P1_3 F3_3 93.1(10) . . ?
F1_3 P1_3 F3_3 175.2(11) . . ?
F1_4 P1_3 F3_3 28.6(6) 2_566 . ?
F5_3 P1_3 F3_3 85.8(10) . . ?
P1_4 P1_3 F3_4 75(9) 2_566 2_566 ?
F4_4 P1_3 F3_4 101.0(13) 2_566 2_566 ?
F6_4 P1_3 F3_4 91.0(10) 2_566 2_566 ?
F2_3 P1_3 F3_4 81.1(11) . 2_566 ?
F6_3 P1_3 F3_4 50.2(9) . 2_566 ?
F1_3 P1_3 F3_4 39.2(7) . 2_566 ?
F1_4 P1_3 F3_4 167.8(14) 2_566 2_566 ?
F5_3 P1_3 F3_4 131.6(13) . 2_566 ?
F3_3 P1_3 F3_4 142.2(12) . 2_566 ?
P1_4 P1_3 F5_4 57(8) 2_566 2_566 ?
F4_4 P1_3 F5_4 97.9(10) 2_566 2_566 ?
F6_4 P1_3 F5_4 162.1(12) 2_566 2_566 ?
F2_3 P1_3 F5_4 61.4(9) . 2_566 ?
F6_3 P1_3 F5_4 45.8(8) . 2_566 ?
F1_3 P1_3 F5_4 122.5(12) . 2_566 ?
F1_4 P1_3 F5_4 88.7(10) 2_566 2_566 ?
F5_3 P1_3 F5_4 136.4(11) . 2_566 ?
F3_3 P1_3 F5_4 60.1(9) . 2_566 ?
F3_4 P1_3 F5_4 84.1(10) 2_566 2_566 ?
P1_4 P1_3 F4_3 58(8) 2_566 . ?
F4_4 P1_3 F4_3 146.7(13) 2_566 . ?
F6_4 P1_3 F4_3 50.8(9) 2_566 . ?
F2_3 P1_3 F4_3 173.2(13) . . ?
F6_3 P1_3 F4_3 84.3(9) . . ?
F1_3 P1_3 F4_3 87.4(9) . . ?
F1_4 P1_3 F4_3 78.1(10) 2_566 . ?
F5_3 P1_3 F4_3 90.7(11) . . ?
F3_3 P1_3 F4_3 87.9(10) . . ?
F3_4 P1_3 F4_3 95.7(11) 2_566 . ?
F5_4 P1_3 F4_3 112.5(12) 2_566 . ?
F3_4 F1_3 F6_4 122.4(14) 2_566 2_566 ?
F3_4 F1_3 P1_3 73.6(11) 2_566 . ?
F6_4 F1_3 P1_3 59.1(8) 2_566 . ?
F3_4 F1_3 P1_4 69.4(9) 2_566 2_566 ?
F6_4 F1_3 P1_4 60.3(7) 2_566 2_566 ?
P1_3 F1_3 P1_4 6.1(9) . 2_566 ?
F4_4 F2_3 P1_3 66.5(11) 2_566 . ?
F4_4 F2_3 P1_4 72.1(10) 2_566 2_566 ?
P1_3 F2_3 P1_4 5.6(9) . 2_566 ?
F4_4 F2_3 F5_4 122.3(14) 2_566 2_566 ?
P1_3 F2_3 F5_4 62.1(8) . 2_566 ?
P1_4 F2_3 F5_4 56.8(7) 2_566 2_566 ?
F1_4 F3_3 P1_4 77.8(13) 2_566 2_566 ?
F1_4 F3_3 P1_3 74.1(14) 2_566 . ?
P1_4 F3_3 P1_3 6.3(9) 2_566 . ?
F1_4 F3_3 F5_4 134.7(17) 2_566 2_566 ?
P1_4 F3_3 F5_4 58.0(8) 2_566 2_566 ?
P1_3 F3_3 F5_4 61.0(8) . 2_566 ?
F2_4 F4_3 F6_4 136(2) 2_566 2_566 ?
F2_4 F4_3 P1_4 77.3(13) 2_566 2_566 ?
F6_4 F4_3 P1_4 63.6(8) 2_566 2_566 ?
F2_4 F4_3 P1_3 82.8(14) 2_566 . ?
F6_4 F4_3 P1_3 58.6(8) 2_566 . ?
P1_4 F4_3 P1_3 5.5(9) 2_566 . ?
F4_4 F5_3 F6_4 101.1(12) 2_566 2_566 ?
F4_4 F5_3 F1_4 90.4(11) 2_566 2_566 ?
F6_4 F5_3 F1_4 93.6(11) 2_566 2_566 ?
F4_4 F5_3 P1_3 57.7(10) 2_566 . ?
F6_4 F5_3 P1_3 58.1(8) 2_566 . ?
F1_4 F5_3 P1_3 59.9(9) 2_566 . ?
F4_4 F5_3 P1_4 61.0(8) 2_566 2_566 ?
F6_4 F5_3 P1_4 57.0(7) 2_566 2_566 ?
F1_4 F5_3 P1_4 57.5(8) 2_566 2_566 ?
P1_3 F5_3 P1_4 3.5(10) . 2_566 ?
F5_4 F6_3 F3_4 114.2(15) 2_566 2_566 ?
F5_4 F6_3 P1_4 70.5(10) 2_566 2_566 ?
F3_4 F6_3 P1_4 70.1(10) 2_566 2_566 ?
F5_4 F6_3 P1_3 70.0(10) 2_566 . ?
F3_4 F6_3 P1_3 67.4(11) 2_566 . ?
P1_4 F6_3 P1_3 3.8(11) 2_566 . ?
F5_4 F6_3 F2_4 105.1(13) 2_566 2_566 ?
F3_4 F6_3 F2_4 101.5(12) 2_566 2_566 ?
P1_4 F6_3 F2_4 63.4(9) 2_566 2_566 ?
P1_3 F6_3 F2_4 66.9(9) . 2_566 ?
P1_3 P1_4 F6_3 144(10) 2_566 2_566 ?
P1_3 P1_4 F5_4 117(8) 2_566 . ?
F6_3 P1_4 F5_4 49.5(9) 2_566 . ?
P1_3 P1_4 F6_4 69(7) 2_566 . ?
F6_3 P1_4 F6_4 125.5(13) 2_566 . ?
F5_4 P1_4 F6_4 173.9(13) . . ?
P1_3 P1_4 F3_3 99(9) 2_566 2_566 ?
F6_3 P1_4 F3_3 100.6(11) 2_566 2_566 ?
F5_4 P1_4 F3_3 62.8(9) . 2_566 ?
F6_4 P1_4 F3_3 117.9(12) . 2_566 ?
P1_3 P1_4 F4_3 117(8) 2_566 2_566 ?
F6_3 P1_4 F4_3 92.6(12) 2_566 2_566 ?
F5_4 P1_4 F4_3 122.8(14) . 2_566 ?
F6_4 P1_4 F4_3 51.6(9) . 2_566 ?
F3_3 P1_4 F4_3 92.3(12) 2_566 2_566 ?
P1_3 P1_4 F3_4 99(9) 2_566 . ?
F6_3 P1_4 F3_4 53.1(10) 2_566 . ?
F5_4 P1_4 F3_4 88.2(11) . . ?
F6_4 P1_4 F3_4 90.4(11) . . ?
F3_3 P1_4 F3_4 150.7(12) 2_566 . ?
F4_3 P1_4 F3_4 100.7(12) 2_566 . ?
P1_3 P1_4 F1_4 81(9) 2_566 . ?
F6_3 P1_4 F1_4 126.9(13) 2_566 . ?
F5_4 P1_4 F1_4 91.2(11) . . ?
F6_4 P1_4 F1_4 90.3(10) . . ?
F3_3 P1_4 F1_4 28.8(7) 2_566 . ?
F4_3 P1_4 F1_4 80.2(11) 2_566 . ?
F3_4 P1_4 F1_4 179.1(12) . . ?
P1_3 P1_4 F2_4 148(8) 2_566 . ?
F6_3 P1_4 F2_4 64.6(10) 2_566 . ?
F5_4 P1_4 F2_4 93.2(11) . . ?
F6_4 P1_4 F2_4 81.0(9) . . ?
F3_3 P1_4 F2_4 85.3(11) 2_566 . ?
F4_3 P1_4 F2_4 30.9(8) 2_566 . ?
F3_4 P1_4 F2_4 92.5(11) . . ?
F1_4 P1_4 F2_4 88.2(11) . . ?
P1_3 P1_4 F1_3 71(8) 2_566 2_566 ?
F6_3 P1_4 F1_3 90.4(12) 2_566 2_566 ?
F5_4 P1_4 F1_3 125.2(13) . 2_566 ?
F6_4 P1_4 F1_3 55.0(8) . 2_566 ?
F3_3 P1_4 F1_3 168.9(12) 2_566 2_566 ?
F4_3 P1_4 F1_3 88.8(10) 2_566 2_566 ?
F3_4 P1_4 F1_3 39.1(8) . 2_566 ?
F1_4 P1_4 F1_3 141.2(12) . 2_566 ?
F2_4 P1_4 F1_3 101.1(10) . 2_566 ?
P1_3 P1_4 F2_3 59(8) 2_566 2_566 ?
F6_3 P1_4 F2_3 91.1(11) 2_566 2_566 ?
F5_4 P1_4 F2_3 61.5(10) . 2_566 ?
F6_4 P1_4 F2_3 124.1(12) . 2_566 ?
F3_3 P1_4 F2_3 89.3(9) 2_566 2_566 ?
F4_3 P1_4 F2_3 175.6(14) 2_566 2_566 ?
F3_4 P1_4 F2_3 79.7(11) . 2_566 ?
F1_4 P1_4 F2_3 99.4(11) . 2_566 ?
F2_4 P1_4 F2_3 153.4(12) . 2_566 ?
F1_3 P1_4 F2_3 88.8(11) 2_566 2_566 ?
P1_3 P1_4 F4_4 23(7) 2_566 . ?
F6_3 P1_4 F4_4 127.0(13) 2_566 . ?
F5_4 P1_4 F4_4 95.0(11) . . ?
F6_4 P1_4 F4_4 91.1(10) . . ?
F3_3 P1_4 F4_4 91.2(11) 2_566 . ?
F4_3 P1_4 F4_4 138.7(13) 2_566 . ?
F3_4 P1_4 F4_4 95.9(12) . . ?
F1_4 P1_4 F4_4 83.5(10) . . ?
F2_4 P1_4 F4_4 168.4(13) . . ?
F1_3 P1_4 F4_4 80.8(10) 2_566 . ?
F2_3 P1_4 F4_4 37.1(8) 2_566 . ?
F3_3 F1_4 F5_3 131(2) 2_566 2_566 ?
F3_3 F1_4 P1_3 77.3(15) 2_566 2_566 ?
F5_3 F1_4 P1_3 60.6(8) 2_566 2_566 ?
F3_3 F1_4 P1_4 73.4(15) 2_566 . ?
F5_3 F1_4 P1_4 66.3(9) 2_566 . ?
P1_3 F1_4 P1_4 6.3(9) 2_566 . ?
F4_3 F2_4 P1_4 71.8(13) 2_566 . ?
F4_3 F2_4 F6_3 118.5(18) 2_566 2_566 ?
P1_4 F2_4 F6_3 52.1(8) . 2_566 ?
F4_3 F2_4 P1_3 68.7(13) 2_566 2_566 ?
P1_4 F2_4 P1_3 3.1(8) . 2_566 ?
F6_3 F2_4 P1_3 54.9(7) 2_566 2_566 ?
F1_3 F3_4 F6_3 124.8(16) 2_566 2_566 ?
F1_3 F3_4 P1_4 71.5(11) 2_566 . ?
F6_3 F3_4 P1_4 56.8(9) 2_566 . ?
F1_3 F3_4 P1_3 67.2(11) 2_566 2_566 ?
F6_3 F3_4 P1_3 62.4(9) 2_566 2_566 ?
P1_4 F3_4 P1_3 6.1(9) . 2_566 ?
F2_3 F4_4 F5_3 136.5(15) 2_566 2_566 ?
F2_3 F4_4 P1_3 73.4(12) 2_566 2_566 ?
F5_3 F4_4 P1_3 65.5(9) 2_566 2_566 ?
F2_3 F4_4 P1_4 70.9(11) 2_566 . ?
F5_3 F4_4 P1_4 67.8(9) 2_566 . ?
P1_3 F4_4 P1_4 2.6(9) 2_566 . ?
F6_3 F5_4 P1_4 59.9(9) 2_566 . ?
F6_3 F5_4 F3_3 105.7(11) 2_566 2_566 ?
P1_4 F5_4 F3_3 59.1(8) . 2_566 ?
F6_3 F5_4 F2_3 97.9(11) 2_566 2_566 ?
P1_4 F5_4 F2_3 61.7(9) . 2_566 ?
F3_3 F5_4 F2_3 87.5(11) 2_566 2_566 ?
F6_3 F5_4 P1_3 64.2(7) 2_566 2_566 ?
P1_4 F5_4 P1_3 5.5(9) . 2_566 ?
F3_3 F5_4 P1_3 58.9(7) 2_566 2_566 ?
F2_3 F5_4 P1_3 56.5(7) 2_566 2_566 ?
F4_3 F6_4 F1_3 104.0(13) 2_566 2_566 ?
F4_3 F6_4 F5_3 108.3(11) 2_566 2_566 ?
F1_3 F6_4 F5_3 102.4(11) 2_566 2_566 ?
F4_3 F6_4 P1_3 70.6(8) 2_566 2_566 ?
F1_3 F6_4 P1_3 63.9(8) 2_566 2_566 ?
F5_3 F6_4 P1_3 64.3(7) 2_566 2_566 ?
F4_3 F6_4 P1_4 64.8(9) 2_566 . ?
F1_3 F6_4 P1_4 64.7(9) 2_566 . ?
F5_3 F6_4 P1_4 69.5(9) 2_566 . ?
P1_3 F6_4 P1_4 6.3(9) 2_566 . ?
C6_5 C1_5 C2_5 120.7(8) . . ?
C3_5 C2_5 C1_5 118.8(7) . . ?
C3_5 C2_5 N72_5 118.1(7) . . ?
C1_5 C2_5 N72_5 123.0(7) . . ?
O1_9 C3_5 C2_5 116.2(7) . . ?
O1_9 C3_5 C4_5 123.4(7) . . ?
C2_5 C3_5 C4_5 120.3(7) . . ?
C5_5 C4_5 C3_5 120.6(8) . . ?
O1_17 C5_5 C4_5 125.0(7) . . ?
O1_17 C5_5 C6_5 115.9(7) . . ?
C4_5 C5_5 C6_5 119.1(8) . . ?
C1_5 C6_5 C5_5 120.4(7) . . ?
C1_5 C6_5 N7_5 123.3(7) . . ?
C5_5 C6_5 N7_5 116.3(7) . . ?
C8_5 N7_5 C6_5 127.8(6) . . ?
O9_5 C8_5 N7_5 126.0(7) . . ?
O9_5 C8_5 C11_5 119.8(7) . . ?
N7_5 C8_5 C11_5 114.2(6) . . ?
C11_5 C10_5 C15_5 116.9(7) . . ?
N12_5 C11_5 C10_5 122.4(6) . . ?
N12_5 C11_5 C8_5 119.7(7) . . ?
C10_5 C11_5 C8_5 117.9(6) . . ?
C13_5 N12_5 C11_5 114.6(7) . . ?
N14_5 C13_5 N12_5 129.1(7) . . ?
C13_5 N14_5 C15_5 115.6(6) . . ?
N14_5 C15_5 C10_5 121.3(7) . . ?
N14_5 C15_5 C16_5 120.0(6) . . ?
C10_5 C15_5 C16_5 118.7(6) . . ?
O17_5 C16_5 N18_5 123.8(7) . . ?
O17_5 C16_5 C15_5 120.8(6) . . ?
N18_5 C16_5 C15_5 115.4(6) . . ?
C16_5 N18_5 C20_5 128.9(6) . . ?
C24_5 C19_5 C20_5 120.4(7) . . ?
C21_5 C20_5 N18_5 118.0(7) . . ?
C21_5 C20_5 C19_5 119.6(7) . . ?
N18_5 C20_5 C19_5 122.4(6) . . ?
O1_8 C21_5 C22_5 123.7(7) . . ?
O1_8 C21_5 C20_5 115.4(7) . . ?
C22_5 C21_5 C20_5 120.9(8) . . ?
C21_5 C22_5 C23_5 120.6(7) . . ?
O1_21 C23_5 C24_5 116.6(7) . . ?
O1_21 C23_5 C22_5 124.5(7) . . ?
C24_5 C23_5 C22_5 118.9(7) . . ?
N25_5 C24_5 C19_5 122.9(7) . . ?
N25_5 C24_5 C23_5 117.3(7) . . ?
C19_5 C24_5 C23_5 119.7(7) . . ?
C26_5 N25_5 C24_5 128.2(6) . . ?
O27_5 C26_5 N25_5 125.0(7) . . ?
O27_5 C26_5 C29_5 118.5(7) . . ?
N25_5 C26_5 C29_5 116.4(6) . . ?
C29_5 C28_5 C33_5 117.3(7) . . ?
N30_5 C29_5 C28_5 121.6(8) . . ?
N30_5 C29_5 C26_5 119.8(7) . . ?
C28_5 C29_5 C26_5 118.5(7) . . ?
C31_5 N30_5 C29_5 114.3(7) . . ?
N32_5 C31_5 N30_5 129.4(8) . . ?
C31_5 N32_5 C33_5 115.0(7) . . ?
N32_5 C33_5 C28_5 122.1(8) . . ?
N32_5 C33_5 C34_5 119.7(8) . . ?
C28_5 C33_5 C34_5 118.2(7) . . ?
O35_5 C34_5 N36_5 123.6(8) . . ?
O35_5 C34_5 C33_5 119.5(7) . . ?
N36_5 C34_5 C33_5 116.9(7) . . ?
C34_5 N36_5 C38_5 129.1(7) . . ?
C38_5 C37_5 C42_5 119.7(8) . . ?
C37_5 C38_5 C39_5 120.5(8) . . ?
C37_5 C38_5 N36_5 121.5(7) . . ?
C39_5 C38_5 N36_5 118.0(7) . . ?
O1_18 C39_5 C38_5 114.4(8) . . ?
O1_18 C39_5 C40_5 124.7(8) . . ?
C38_5 C39_5 C40_5 120.9(8) . . ?
C39_5 C40_5 C41_5 118.4(8) . . ?
O1_11 C41_5 C42_5 114.2(7) . . ?
O1_11 C41_5 C40_5 125.1(8) . . ?
C42_5 C41_5 C40_5 120.8(8) . . ?
C41_5 C42_5 N43_5 117.2(7) . . ?
C41_5 C42_5 C37_5 119.6(7) . . ?
N43_5 C42_5 C37_5 123.2(7) . . ?
C44_5 N43_5 C42_5 129.3(7) . . ?
O45_5 C44_5 N43_5 126.1(7) . . ?
O45_5 C44_5 C47_5 119.6(7) . . ?
N43_5 C44_5 C47_5 114.2(7) . . ?
C47_5 C46_5 C51_5 117.9(7) . . ?
N48_5 C47_5 C46_5 122.9(7) . . ?
N48_5 C47_5 C44_5 117.8(7) . . ?
C46_5 C47_5 C44_5 119.3(6) . . ?
C49_5 N48_5 C47_5 113.4(7) . . ?
N48_5 C49_5 N50_5 130.4(7) . . ?
C51_5 N50_5 C49_5 114.1(7) . . ?
N50_5 C51_5 C46_5 121.2(7) . . ?
N50_5 C51_5 C52_5 119.8(7) . . ?
C46_5 C51_5 C52_5 119.0(7) . . ?
O53_5 C52_5 N54_5 124.4(8) . . ?
O53_5 C52_5 C51_5 118.5(7) . . ?
N54_5 C52_5 C51_5 117.1(7) . . ?
C52_5 N54_5 C56_5 128.2(7) . . ?
C56_5 C55_5 C60_5 120.7(7) . . ?
C55_5 C56_5 C57_5 119.9(7) . . ?
C55_5 C56_5 N54_5 123.0(6) . . ?
C57_5 C56_5 N54_5 117.1(7) . . ?
C56_5 C57_5 O1_7 115.2(7) . . ?
C56_5 C57_5 C58_5 120.5(8) . . ?
O1_7 C57_5 C58_5 124.3(7) . . ?
C59_5 C58_5 C57_5 119.8(7) . . ?
O1_15 C59_5 C58_5 124.7(7) . . ?
O1_15 C59_5 C60_5 115.9(8) . . ?
C58_5 C59_5 C60_5 119.4(7) . . ?
C55_5 C60_5 C59_5 119.6(8) . . ?
C55_5 C60_5 N61_5 123.2(7) . . ?
C59_5 C60_5 N61_5 117.1(7) . . ?
C62_5 N61_5 C60_5 128.3(7) . . ?
O63_5 C62_5 N61_5 124.6(8) . . ?
O63_5 C62_5 C65_5 119.8(7) . . ?
N61_5 C62_5 C65_5 115.6(7) . . ?
C65_5 C64_5 C69_5 118.8(7) . . ?
C64_5 C65_5 N66_5 121.9(7) . . ?
C64_5 C65_5 C62_5 119.0(7) . . ?
N66_5 C65_5 C62_5 118.9(7) . . ?
C67_5 N66_5 C65_5 113.9(7) . . ?
N66_5 C67_5 N68_5 130.0(8) . . ?
C69_5 N68_5 C67_5 113.7(7) . . ?
N68_5 C69_5 C64_5 121.3(7) . . ?
N68_5 C69_5 C70_5 119.5(7) . . ?
C64_5 C69_5 C70_5 119.0(6) . . ?
O71_5 C70_5 N72_5 123.7(7) . . ?
O71_5 C70_5 C69_5 118.7(7) . . ?
N72_5 C70_5 C69_5 117.5(6) . . ?
C70_5 N72_5 C2_5 128.8(6) . . ?
C2_6 C1_6 C6_6 120.1(9) . . ?
C1_6 C2_6 N72_6 123.1(9) . . ?
C1_6 C2_6 C3_6 118.5(9) . . ?
N72_6 C2_6 C3_6 118.3(9) . . ?
C4_6 C3_6 O1_19 128.7(10) . . ?
C4_6 C3_6 C2_6 119.5(9) . . ?
O1_19 C3_6 C2_6 111.7(9) . . ?
C3_6 C4_6 C5_6 122.5(9) . . ?
O1_22 C5_6 C6_6 114.9(9) . . ?
O1_22 C5_6 C4_6 126.0(9) . . ?
C6_6 C5_6 C4_6 119.1(9) . . ?
C5_6 C6_6 C1_6 120.0(8) . . ?
C5_6 C6_6 N7_6 118.2(8) . . ?
C1_6 C6_6 N7_6 121.7(8) . . ?
C8_6 N7_6 C6_6 128.7(7) . . ?
O9_6 C8_6 N7_6 124.3(7) . . ?
O9_6 C8_6 C11_6 117.8(7) . . ?
N7_6 C8_6 C11_6 117.7(7) . . ?
C11_6 C10_6 C15_6 119.8(7) . . ?
C10_6 C11_6 N12_6 121.8(7) . . ?
C10_6 C11_6 C8_6 121.6(7) . . ?
N12_6 C11_6 C8_6 116.5(8) . . ?
C13_6 N12_6 C11_6 113.6(8) . . ?
N14_6 C13_6 N12_6 128.8(8) . . ?
C13_6 N14_6 C15_6 116.6(7) . . ?
C10_6 C15_6 N14_6 119.2(8) . . ?
C10_6 C15_6 C16_6 120.8(7) . . ?
N14_6 C15_6 C16_6 119.8(7) . . ?
O17_6 C16_6 N18_6 125.4(8) . . ?
O17_6 C16_6 C15_6 120.5(7) . . ?
N18_6 C16_6 C15_6 114.1(7) . . ?
C20_6 N18_6 C16_6 128.7(7) . . ?
C20_6 C19_6 C24_6 118.7(8) . . ?
C19_6 C20_6 N18_6 124.0(7) . . ?
C19_6 C20_6 C21_6 119.1(9) . . ?
N18_6 C20_6 C21_6 116.9(8) . . ?
C22_6 C21_6 O1_12 125.6(8) . . ?
C22_6 C21_6 C20_6 121.6(9) . . ?
O1_12 C21_6 C20_6 112.8(8) . . ?
C23_6 C22_6 C21_6 118.0(8) . . ?
C24_6 C23_6 C22_6 121.3(9) . . ?
C24_6 C23_6 O1_10 115.4(9) . . ?
C22_6 C23_6 O1_10 123.1(7) . . ?
C23_6 C24_6 C19_6 121.2(9) . . ?
C23_6 C24_6 N25_6 118.1(8) . . ?
C19_6 C24_6 N25_6 120.7(8) . . ?
C26_6 N25_6 C24_6 128.2(9) . . ?
O27_6 C26_6 N25_6 121.6(10) . . ?
O27_6 C26_6 C29_6 120.3(9) . . ?
N25_6 C26_6 C29_6 118.1(9) . . ?
C33_6 C28_6 C29_6 116.9(9) . . ?
N30_6 C29_6 C28_6 120.2(9) . . ?
N30_6 C29_6 C26_6 119.9(9) . . ?
C28_6 C29_6 C26_6 119.8(8) . . ?
C31_6 N30_6 C29_6 114.9(8) . . ?
N32_6 C31_6 N30_6 130.6(8) . . ?
C31_6 N32_6 C33_6 112.0(8) . . ?
C28_6 C33_6 N32_6 125.1(9) . . ?
C28_6 C33_6 C34_6 117.2(8) . . ?
N32_6 C33_6 C34_6 117.1(8) . . ?
O35_6 C34_6 N36_6 126.7(8) . . ?
O35_6 C34_6 C33_6 118.7(8) . . ?
N36_6 C34_6 C33_6 114.6(8) . . ?
C34_6 N36_6 C38_6 126.0(7) . . ?
C42_6 C37_6 C38_6 120.9(8) . . ?
C39_6 C38_6 C37_6 120.0(8) . . ?
C39_6 C38_6 N36_6 117.2(8) . . ?
C37_6 C38_6 N36_6 122.6(7) . . ?
O1_16 C39_6 C40_6 125.7(8) . . ?
O1_16 C39_6 C38_6 114.9(8) . . ?
C40_6 C39_6 C38_6 119.0(8) . . ?
C41_6 C40_6 C39_6 121.2(8) . . ?
C40_6 C41_6 O1_13 127.2(8) . . ?
C40_6 C41_6 C42_6 120.8(8) . . ?
O1_13 C41_6 C42_6 111.9(8) . . ?
C37_6 C42_6 N43_6 124.1(8) . . ?
C37_6 C42_6 C41_6 117.6(8) . . ?
N43_6 C42_6 C41_6 118.3(8) . . ?
C44_6 N43_6 C42_6 127.3(8) . . ?
O45_6 C44_6 N43_6 125.9(8) . . ?
O45_6 C44_6 C47_6 120.0(9) . . ?
N43_6 C44_6 C47_6 114.0(8) . . ?
C51_6 C46_6 C47_6 119.3(9) . . ?
N48_6 C47_6 C46_6 119.3(8) . . ?
N48_6 C47_6 C44_6 120.6(9) . . ?
C46_6 C47_6 C44_6 120.1(8) . . ?
C49_6 N48_6 C47_6 116.4(9) . . ?
N48_6 C49_6 N50_6 127.4(10) . . ?
C49_6 N50_6 C51_6 116.9(8) . . ?
N50_6 C51_6 C46_6 120.7(9) . . ?
N50_6 C51_6 C52_6 119.8(8) . . ?
C46_6 C51_6 C52_6 119.5(8) . . ?
O53_6 C52_6 N54_6 123.5(9) . . ?
O53_6 C52_6 C51_6 119.7(8) . . ?
N54_6 C52_6 C51_6 116.8(8) . . ?
C52_6 N54_6 C56_6 128.1(8) . . ?
C60_6 C55_6 C56_6 120.4(8) . . ?
N54_6 C56_6 C55_6 124.9(8) . . ?
N54_6 C56_6 C57_6 117.6(9) . . ?
C55_6 C56_6 C57_6 117.6(9) . . ?
C58_6 C57_6 O1_20 126.2(7) . . ?
C58_6 C57_6 C56_6 120.9(9) . . ?
O1_20 C57_6 C56_6 112.8(8) . . ?
C57_6 C58_6 C59_6 120.1(8) . . ?
C58_6 C59_6 O1_14 125.8(7) . . ?
C58_6 C59_6 C60_6 120.1(9) . . ?
O1_14 C59_6 C60_6 114.1(8) . . ?
C55_6 C60_6 C59_6 120.8(9) . . ?
C55_6 C60_6 N61_6 122.0(7) . . ?
C59_6 C60_6 N61_6 117.2(8) . . ?
C62_6 N61_6 C60_6 127.8(8) . . ?
O63_6 C62_6 N61_6 124.2(9) . . ?
O63_6 C62_6 C65_6 120.2(7) . . ?
N61_6 C62_6 C65_6 115.5(8) . . ?
C69_6 C64_6 C65_6 118.8(8) . . ?
N66_6 C65_6 C64_6 121.0(9) . . ?
N66_6 C65_6 C62_6 119.5(8) . . ?
C64_6 C65_6 C62_6 119.4(8) . . ?
C67_6 N66_6 C65_6 115.2(8) . . ?
N66_6 C67_6 N68_6 128.8(8) . . ?
C67_6 N68_6 C69_6 113.8(9) . . ?
N68_6 C69_6 C64_6 122.3(8) . . ?
N68_6 C69_6 C70_6 116.9(9) . . ?
C64_6 C69_6 C70_6 120.7(8) . . ?
O71_6 C70_6 N72_6 125.4(9) . . ?
O71_6 C70_6 C69_6 118.0(9) . . ?
N72_6 C70_6 C69_6 116.6(8) . . ?
C70_6 N72_6 C2_6 127.9(8) . . ?
C57_5 O1_7 C2_7 118.2(7) . . ?
O1_7 C2_7 C3_7 107.6(8) . . ?
C6_7 C3_7 C2_7 119.0(9) . . ?
C6_7 C3_7 C4_7 117.5(10) . . ?
C2_7 C3_7 C4_7 108.6(9) . . ?
C5_7 C4_7 C3_7 116.1(10) . . ?
C3_7 C6_7 C7_7 121.6(10) . . ?
C8_7 C7_7 C6_7 115.6(10) . . ?
C7_7 C8_7 C9_7 114.3(10) . . ?
C21_5 O1_8 C2_8 118.0(7) . . ?
O1_8 C2_8 C3_8 108.6(9) . . ?
C6_8 C3_8 C2_8 123.0(11) . . ?
C6_8 C3_8 C4_8 119.2(11) . . ?
C2_8 C3_8 C4_8 108.9(10) . . ?
C5_8 C4_8 C3_8 113.4(11) . . ?
C3_8 C6_8 C7_8 122.8(12) . . ?
C8_8 C7_8 C6_8 109.8(11) . . ?
C7_8 C8_8 C9_8 111.9(11) . . ?
C3_5 O1_9 C2_9 116.5(4) . . ?
O1_9 C2_9 C3_9 109.22(19) . . ?
C6_9 C3_9 C4_9 122.96(15) . . ?
C6_9 C3_9 C2_9 118.14(12) . . ?
C4_9 C3_9 C2_9 111.29(16) . . ?
C5_9 C4_9 C3_9 117.5(2) . . ?
C3_9 C6_9 C7_9 112.39(15) . . ?
C8_9 C7_9 C6_9 112.9(2) . . ?
C7_9 C8_9 C9_9 118.0(2) . . ?
C2_10 O1_10 C23_6 119.4(10) . . ?
O1_10 C2_10 C3_10 105.4(12) . . ?
C6_10 C3_10 C4_10 130.5(15) . . ?
C6_10 C3_10 C2_10 119.6(14) . . ?
C4_10 C3_10 C2_10 107.9(12) . . ?
C5_10 C4_10 C3_10 111.3(15) . . ?
C3_10 C6_10 C7_10 120.5(15) . . ?
C8_10 C7_10 C6_10 124.9(16) . . ?
C7_10 C8_10 C9_10 116.9(16) . . ?
C41_5 O1_11 C2_11 121.1(8) . . ?
O1_11 C2_11 C3_11 110.1(11) . . ?
C6_11 C3_11 C4_11 121.3(14) . . ?
C6_11 C3_11 C2_11 113.0(12) . . ?
C4_11 C3_11 C2_11 113.6(12) . . ?
C5_11 C4_11 C3_11 113.9(14) . . ?
C3_11 C6_11 C7_11 115.9(14) . . ?
C8_11 C7_11 C6_11 115.1(13) . . ?
C7_11 C8_11 C9_11 108.4(12) . . ?
C21_6 O1_12 C2_12 118.8(5) . . ?
O1_12 C2_12 C3_12 109.22(19) . . ?
C6_12 C3_12 C4_12 122.96(15) . . ?
C6_12 C3_12 C2_12 118.15(12) . . ?
C4_12 C3_12 C2_12 111.30(16) . . ?
C5_12 C4_12 C3_12 117.5(2) . . ?
C3_12 C6_12 C7_12 112.39(15) . . ?
C8_12 C7_12 C6_12 112.9(2) . . ?
C7_12 C8_12 C9_12 118.0(2) . . ?
C41_6 O1_13 C2_13 115.1(9) . . ?
O1_13 C2_13 C3_13 108.4(13) . . ?
C6_13 C3_13 C2_13 111.8(14) . . ?
C6_13 C3_13 C4_13 115.0(16) . . ?
C2_13 C3_13 C4_13 110.3(14) . . ?
C5_13 C4_13 C3_13 118.4(16) . . ?
C3_13 C6_13 C7_13 115.0(15) . . ?
C8_13 C7_13 C6_13 118.4(16) . . ?
C7_13 C8_13 C9_13 108.0(15) . . ?
C59_6 O1_14 C2_14 117.8(11) . . ?
O1_14 C2_14 C3_14 107.9(13) . . ?
C6_14 C3_14 C2_14 116.3(15) . . ?
C6_14 C3_14 C4_14 119.0(17) . . ?
C2_14 C3_14 C4_14 107.0(14) . . ?
C5_14 C4_14 C3_14 111.6(16) . . ?
C3_14 C6_14 C7_14 116.1(16) . . ?
C8_14 C7_14 C6_14 123.1(18) . . ?
C7_14 C8_14 C9_14 121.1(19) . . ?
C59_5 O1_15 C2_15 121.3(10) . . ?
O1_15 C2_15 C3_15 107.1(13) . . ?
C6_15 C3_15 C4_15 123.6(18) . . ?
C6_15 C3_15 C2_15 120.7(15) . . ?
C4_15 C3_15 C2_15 104.6(14) . . ?
C5_15 C4_15 C3_15 107.6(16) . . ?
C3_15 C6_15 C7_15 123.8(18) . . ?
C8_15 C7_15 C6_15 119.0(17) . . ?
C7_15 C8_15 C9_15 114.8(17) . . ?
C39_6 O1_16 C2_16 116.8(13) . . ?
O1_16 C2_16 C3_16 108.1(16) . . ?
C6_16 C3_16 C4_16 119.5(18) . . ?
C6_16 C3_16 C2_16 117.1(18) . . ?
C4_16 C3_16 C2_16 109.6(17) . . ?
C5_16 C4_16 C3_16 112.7(18) . . ?
C3_16 C6_16 C7_16 111.3(18) . . ?
C8_16 C7_16 C6_16 114(2) . . ?
C7_16 C8_16 C9_16 115.2(19) . . ?
C5_5 O1_17 C2_17 117.3(9) . . ?
O1_17 C2_17 C3_17 110.0(12) . . ?
C6_17 C3_17 C2_17 115.0(14) . . ?
C6_17 C3_17 C4_17 116.1(15) . . ?
C2_17 C3_17 C4_17 111.2(13) . . ?
C5_17 C4_17 C3_17 116.5(16) . . ?
C3_17 C6_17 C7_17 114.8(15) . . ?
C8_17 C7_17 C6_17 110.6(15) . . ?
C7_17 C8_17 C9_17 112.5(16) . . ?
C39_5 O1_18 C2_18 117.0(10) . . ?
O1_18 C2_18 C3_18 107.2(14) . . ?
C6_18 C3_18 C4_18 115.3(16) . . ?
C6_18 C3_18 C2_18 117.2(15) . . ?
C4_18 C3_18 C2_18 110.2(15) . . ?
C5_18 C4_18 C3_18 116.5(17) . . ?
C3_18 C6_18 C7_18 125.7(17) . . ?
C8_18 C7_18 C6_18 111.5(16) . . ?
C7_18 C8_18 C9_18 114.3(16) . . ?
C3_6 O1_19 C2_19 117.8(6) . . ?
O1_19 C2_19 C3_19 109.22(19) . . ?
C6_19 C3_19 C4_19 122.96(15) . . ?
C6_19 C3_19 C2_19 118.15(12) . . ?
C4_19 C3_19 C2_19 111.30(16) . . ?
C5_19 C4_19 C3_19 117.5(2) . . ?
C3_19 C6_19 C7_19 112.39(15) . . ?
C8_19 C7_19 C6_19 112.9(2) . . ?
C7_19 C8_19 C9_19 118.0(2) . . ?
C57_6 O1_20 C2_20 116.2(10) . . ?
O1_20 C2_20 C3_20 109.0(14) . . ?
C6_20 C3_20 C2_20 120.9(17) . . ?
C6_20 C3_20 C4_20 106.5(16) . . ?
C2_20 C3_20 C4_20 106.2(15) . . ?
C5_20 C4_20 C3_20 106.6(16) . . ?
C3_20 C6_20 C7_20 114.4(17) . . ?
C8_20 C7_20 C6_20 121.1(19) . . ?
C7_20 C8_20 C9_20 118(2) . . ?
C23_5 O1_21 C2_21 119.4(9) . . ?
O1_21 C2_21 C3_21 109.4(13) . . ?
C6_21 C3_21 C2_21 120.0(16) . . ?
C6_21 C3_21 C4_21 121.8(16) . . ?
C2_21 C3_21 C4_21 111.3(14) . . ?
C5_21 C4_21 C3_21 108.6(15) . . ?
C3_21 C6_21 C7_21 112.7(16) . . ?
C8_21 C7_21 C6_21 115.4(17) . . ?
C7_21 C8_21 C9_21 111.6(16) . . ?
C5_6 O1_22 C2_22 117.1(10) . . ?
O1_22 C2_22 C3_22 107.4(14) . . ?
C6_22 C3_22 C4_22 118.4(17) . . ?
C6_22 C3_22 C2_22 115.1(16) . . ?
C4_22 C3_22 C2_22 109.8(14) . . ?
C5_22 C4_22 C3_22 118.0(17) . . ?
C3_22 C6_22 C7_22 116.4(17) . . ?
C8_22 C7_22 C6_22 116.7(18) . . ?
C7_22 C8_22 C9_22 117.3(18) . . ?
C1_23 O1_23 C2_23 108.2(11) . 2_676 ?
C2_23 C1_23 O1_23 110.9(14) . . ?
C1_23 C2_23 O1_23 110.7(12) . 2_676 ?

_refine_diff_density_max         1.936
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.203




# start Validation Reply Form
_vrf_SHFSU01_d                   
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: This is due to the highly disordered 2-ethylhexyl chains.
;
_vrf_PLAT080_d                   
;
PROBLEM: Maximum Shift/Error ............................       0.22 Why ? 
RESPONSE: This is due to the highly disordered 2-ethylhexyl chains.
;
_vrf_PLAT082_d                   
;
PROBLEM: High R1 Value ..................................       0.25 Report
RESPONSE: This is due to the highly disordered 2-ethylhexyl chains.
;
_vrf_PLAT084_d                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.63 Report
RESPONSE: This is due to the highly disordered 2-ethylhexyl chains.
;
_vrf_PLAT201_d                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......        128 Report
RESPONSE: This is due to the highly disordered 2-ethylhexyl chains.
;
_vrf_PLAT411_d                   
;
PROBLEM: Short Inter H...H Contact  H8B_9    ..H8A_18   .       1.47 Ang.  
RESPONSE: This is due to the highly disordered 2-ethylhexyl chains.
;
_vrf_PLAT412_d                   
;
PROBLEM: Short Intra XH3 .. XHn     H9A_9    ..H9A_15   .       1.30 Ang.  
RESPONSE: This is due to the highly disordered 2-ethylhexyl chains.
;
_vrf_PLAT413_d                   
;
PROBLEM: Short Inter XH3 .. XHn     H9B_13   ..H9C_19   .       1.64 Ang.  
RESPONSE: This is due to the highly disordered 2-ethylhexyl chains.
;
_vrf_PLAT934_d                   
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         24 Check 
RESPONSE: This is due to the highly disordered 2-ethylhexyl chains.
;
# end Validation Reply Form

