#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:48:52 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556402.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1556402
loop_
_publ_author_name
'Pun, Andrew B.'
'Gagnon, Kevin J.'
'Klivansky, Liana M.'
'Teat, Simon J.'
'Li, Zhan-Ting'
'Liu, Yi'
_publ_section_title
;
 Solvent-driven selective π-cation templating in dynamic assembly of
 interlocked molecules
;
_journal_issue                   2
_journal_name_full               'Org. Chem. Front.'
_journal_page_first              167
_journal_paper_doi               10.1039/C3QO00074E
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C94.2 H108.4 F36 N14.1 O13.8 P6'
_chemical_formula_weight         2528.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.611(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9167(6)
_cell_length_b                   25.8857(9)
_cell_length_c                   30.7364(11)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      2.35
_cell_volume                     10999.0(7)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL 2013/5 beta'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω/θ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64898
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.620
_diffrn_reflns_theta_max         23.621
_diffrn_reflns_theta_min         1.821
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       needle
_exptl_crystal_F_000             5187
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.838
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1632
_refine_ls_number_reflns         12715
_refine_ls_number_restraints     887
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1647P)²+54.5788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2863
_refine_ls_wR_factor_ref         0.3083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9639
_reflns_number_total             12715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3qo00074e.txt
_cod_data_source_block           ap_3_101
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct' was changed
to 'direct' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C94.20 H108.40 F36 N14.10 O13.80 P6'
_cod_database_code               1556402
_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.
;
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 0.5005(6) 0.8347(5) 0.3824(4) 0.081(3) Uani 1 1 d . . . . .
C2 C 0.5286(6) 0.8153(5) 0.4235(3) 0.071(3) Uani 1 1 d . . . . .
H2A H 0.5475 0.8380 0.4473 0.085 Uiso 1 1 calc R U . . .
C3 C 0.5290(6) 0.7620(4) 0.4299(3) 0.068(3) Uani 1 1 d . . . . .
C4 C 0.5026(6) 0.7300(5) 0.3939(3) 0.076(3) Uani 1 1 d . . . . .
H4A H 0.5033 0.6937 0.3982 0.091 Uiso 1 1 calc R U . . .
C5 C 0.4753(7) 0.7494(6) 0.3520(4) 0.085(3) Uani 1 1 d . . . . .
C6 C 0.4756(6) 0.8018(6) 0.3474(4) 0.089(4) Uani 1 1 d . . . . .
H6A H 0.4581 0.8162 0.3191 0.107 Uiso 1 1 calc R U . . .
C7 C 0.4964(8) 0.8892(6) 0.3722(5) 0.097(4) Uani 1 1 d . . . . .
H7A H 0.4810 0.8995 0.3425 0.117 Uiso 1 1 calc R U . . .
N1 N 0.5130(6) 0.9244(5) 0.4018(4) 0.100(3) Uani 1 1 d . . . . .
C8 C 0.5018(10) 0.9779(6) 0.3879(5) 0.129(6) Uani 1 1 d . . . . .
H8A H 0.4532 0.9947 0.4043 0.154 Uiso 1 1 calc R U . . .
H8B H 0.4770 0.9788 0.3564 0.154 Uiso 1 1 calc R U . . .
C9 C 0.5937(12) 1.0075(4) 0.3949(4) 0.102(4) Uani 1 1 d . . . . .
H9A H 0.5808 1.0446 0.3890 0.123 Uiso 1 1 calc R U . . .
H9B H 0.6228 1.0039 0.4257 0.123 Uiso 1 1 calc R U . . .
O1 O 0.6581(5) 0.9884(3) 0.3664(2) 0.091(2) Uani 1 1 d . . . . .
C10 C 0.7204(12) 1.0318(6) 0.3661(5) 0.073(4) Uiso 0.6 1 d . . P A 1
H10A H 0.7632 1.0347 0.3940 0.088 Uiso 0.6 1 calc R U P A 1
H10B H 0.6829 1.0642 0.3610 0.088 Uiso 0.6 1 calc R U P A 1
C10' C 0.6765(17) 0.9938(9) 0.3268(8) 0.069(6) Uiso 0.4 1 d . . P A 2
H10C H 0.6264 1.0157 0.3104 0.083 Uiso 0.4 1 calc R U P A 2
H10D H 0.6765 0.9597 0.3123 0.083 Uiso 0.4 1 calc R U P A 2
C11 C 0.7796(8) 1.0203(4) 0.3273(4) 0.089(3) Uani 1 1 d . . . . .
H11C H 0.7897 1.0325 0.2977 0.106 Uiso 0.4 1 calc R U P A 2
H11D H 0.7857 1.0500 0.3477 0.106 Uiso 0.4 1 calc R U P A 2
H11A H 0.7362 1.0083 0.3015 0.106 Uiso 0.6 1 calc R U P A 1
H11B H 0.8135 1.0518 0.3191 0.106 Uiso 0.6 1 calc R U P A 1
O2 O 0.8482(4) 0.9807(2) 0.34181(19) 0.0619(15) Uani 1 1 d . . . . .
C12 C 0.9325(8) 0.9855(5) 0.3217(4) 0.095(4) Uani 1 1 d . . . . .
H12A H 0.9519 1.0223 0.3210 0.114 Uiso 1 1 calc R U . . .
H12B H 0.9210 0.9728 0.2911 0.114 Uiso 1 1 calc R U . . .
C13 C 1.0111(8) 0.9547(5) 0.3467(5) 0.123(5) Uani 1 1 d . . . . .
H13A H 1.0734 0.9633 0.3358 0.148 Uiso 1 1 calc R U . . .
H13B H 1.0160 0.9648 0.3779 0.148 Uiso 1 1 calc R U . . .
N2 N 0.9966(6) 0.8991(4) 0.3435(3) 0.100(3) Uani 1 1 d . . . . .
C14 C 1.0094(6) 0.8734(5) 0.3781(4) 0.084(3) Uani 1 1 d . . . . .
H14A H 1.0250 0.8916 0.4049 0.101 Uiso 1 1 calc R U . . .
C15 C 0.5622(6) 0.7378(4) 0.4717(3) 0.066(2) Uani 1 1 d . . . . .
H15A H 0.5743 0.7017 0.4720 0.079 Uiso 1 1 calc R U . . .
N3 N 0.5759(5) 0.7616(3) 0.5074(3) 0.0622(19) Uani 1 1 d . . . . .
C16 C 0.6151(6) 0.7312(4) 0.5461(3) 0.063(2) Uani 1 1 d . . . . .
H16A H 0.6220 0.6946 0.5376 0.075 Uiso 1 1 calc R U . . .
H16B H 0.5698 0.7328 0.5686 0.075 Uiso 1 1 calc R U . . .
C17 C 0.7109(6) 0.7521(3) 0.5643(2) 0.058(2) Uani 1 1 d . . . . .
H17A H 0.7046 0.7886 0.5732 0.070 Uiso 1 1 calc R U . . .
H17B H 0.7375 0.7319 0.5902 0.070 Uiso 1 1 calc R U . . .
O3 O 0.7733(4) 0.7483(2) 0.53036(16) 0.0553(14) Uani 1 1 d . . . . .
C18 C 0.8729(7) 0.7572(4) 0.5445(3) 0.070(3) Uani 1 1 d . . . . .
H18A H 0.8787 0.7834 0.5681 0.084 Uiso 1 1 calc R U . . .
H18B H 0.9047 0.7711 0.5198 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9239(7) 0.7088(4) 0.5611(3) 0.068(3) Uani 1 1 d . . . . .
H19A H 0.9936 0.7159 0.5693 0.082 Uiso 1 1 calc R U . . .
H19B H 0.8963 0.6960 0.5873 0.082 Uiso 1 1 calc R U . . .
O4 O 0.9117(4) 0.6717(2) 0.52744(18) 0.0642(16) Uani 1 1 d . . . . .
C20 C 0.9828(6) 0.6314(4) 0.5314(3) 0.070(3) Uani 1 1 d . . . . .
H20A H 0.9572 0.6010 0.5143 0.084 Uiso 1 1 calc R U . . .
H20B H 0.9959 0.6208 0.5625 0.084 Uiso 1 1 calc R U . . .
C21 C 1.0758(7) 0.6487(4) 0.5152(3) 0.081(3) Uani 1 1 d . . . . .
H21A H 1.1043 0.6775 0.5336 0.098 Uiso 1 1 calc R U . . .
H21B H 1.1227 0.6198 0.5174 0.098 Uiso 1 1 calc R U . . .
N4 N 1.0568(6) 0.6655(4) 0.4702(3) 0.082(2) Uani 1 1 d . . . . .
C22 C 1.0500(6) 0.7132(5) 0.4643(3) 0.079(3) Uani 1 1 d . . . . .
H22A H 1.0629 0.7347 0.4892 0.094 Uiso 1 1 calc R U . . .
C23 C 0.4505(7) 0.7157(7) 0.3134(4) 0.092(4) Uani 1 1 d . . . . .
H23A H 0.4290 0.7313 0.2860 0.111 Uiso 1 1 calc R U . . .
N5 N 0.4566(7) 0.6684(6) 0.3155(3) 0.110(4) Uani 1 1 d . . . . .
C24 C 0.4313(10) 0.6441(7) 0.2731(4) 0.115(5) Uani 1 1 d . . . . .
H24A H 0.3817 0.6171 0.2752 0.138 Uiso 1 1 calc R U . . .
H24B H 0.4048 0.6701 0.2513 0.138 Uiso 1 1 calc R U . . .
C25 C 0.5142(14) 0.6227(4) 0.2607(5) 0.125(6) Uani 1 1 d . . . . .
H25A H 0.4978 0.6034 0.2330 0.149 Uiso 1 1 calc R U . . .
H25B H 0.5407 0.5978 0.2833 0.149 Uiso 1 1 calc R U . . .
O5 O 0.5882(5) 0.6607(3) 0.2543(2) 0.092(2) Uani 1 1 d . . . . .
C26 C 0.5733(14) 0.7009(7) 0.2166(6) 0.070(5) Uiso 0.5 1 d . . P B 1
H26A H 0.5048 0.6998 0.2037 0.084 Uiso 0.5 1 calc R U P B 1
H26B H 0.5859 0.7358 0.2291 0.084 Uiso 0.5 1 calc R U P B 1
C27 C 0.6376(12) 0.6930(8) 0.1797(6) 0.077(5) Uiso 0.5 1 d D . P B 1
H27A H 0.6331 0.6565 0.1700 0.092 Uiso 0.5 1 calc R U P B 1
H27B H 0.6131 0.7148 0.1544 0.092 Uiso 0.5 1 calc R U P B 1
O6 O 0.7356(8) 0.7053(5) 0.1927(4) 0.071(3) Uiso 0.5 1 d D . P B 1
C28 C 0.7972(12) 0.6653(7) 0.2116(6) 0.069(5) Uiso 0.5 1 d D . P B 1
H28A H 0.8002 0.6370 0.1901 0.083 Uiso 0.5 1 calc R U P B 1
H28B H 0.7704 0.6510 0.2375 0.083 Uiso 0.5 1 calc R U P B 1
C26' C 0.6634(14) 0.6247(8) 0.2525(6) 0.074(5) Uiso 0.5 1 d . . P B 2
H26C H 0.6368 0.5912 0.2411 0.088 Uiso 0.5 1 calc R U P B 2
H26D H 0.6976 0.6190 0.2822 0.088 Uiso 0.5 1 calc R U P B 2
C27' C 0.7309(15) 0.6455(7) 0.2233(6) 0.076(5) Uiso 0.5 1 d D . P B 2
H27C H 0.7915 0.6252 0.2263 0.091 Uiso 0.5 1 calc R U P B 2
H27D H 0.7015 0.6437 0.1925 0.091 Uiso 0.5 1 calc R U P B 2
O6' O 0.7503(8) 0.6971(4) 0.2355(4) 0.064(3) Uiso 0.5 1 d D . P B 2
C28' C 0.8180(13) 0.7195(8) 0.2085(7) 0.088(6) Uiso 0.5 1 d D . P B 2
H28C H 0.7991 0.7130 0.1769 0.106 Uiso 0.5 1 calc R U P B 2
H28D H 0.8268 0.7570 0.2137 0.106 Uiso 0.5 1 calc R U P B 2
C29 C 0.9087(11) 0.6882(6) 0.2265(4) 0.137(6) Uani 1 1 d D . . . .
H29C H 0.9611 0.6893 0.2073 0.164 Uiso 0.5 1 calc R U P B 2
H29D H 0.8942 0.6521 0.2343 0.164 Uiso 0.5 1 calc R U P B 2
H29A H 0.9524 0.6582 0.2322 0.164 Uiso 0.5 1 calc R U P B 1
H29B H 0.9294 0.7068 0.2010 0.164 Uiso 0.5 1 calc R U P B 1
N6 N 0.9260(9) 0.7243(5) 0.2663(4) 0.131(5) Uani 1 1 d . . . . .
C30 C 0.9547(6) 0.7053(5) 0.3032(4) 0.084(3) Uani 1 1 d . . . . .
H30A H 0.9633 0.6689 0.3048 0.101 Uiso 1 1 calc R U . . .
C31 C 1.0020(7) 0.8178(5) 0.3799(4) 0.086(4) Uani 1 1 d . . . . .
C32 C 1.0242(6) 0.7918(5) 0.4194(4) 0.078(3) Uani 1 1 d . . . . .
H32A H 1.0400 0.8113 0.4454 0.094 Uiso 1 1 calc R U . . .
C33 C 1.0238(7) 0.7386(5) 0.4218(4) 0.080(3) Uani 1 1 d . . . . .
C34 C 0.9999(6) 0.7101(5) 0.3830(4) 0.079(3) Uani 1 1 d . . . . .
H34A H 1.0006 0.6734 0.3843 0.095 Uiso 1 1 calc R U . . .
C35 C 0.9756(7) 0.7341(5) 0.3431(4) 0.080(3) Uani 1 1 d . . . . .
C36 C 0.9773(7) 0.7881(5) 0.3423(4) 0.086(3) Uani 1 1 d . . . . .
H36A H 0.9609 0.8053 0.3152 0.103 Uiso 1 1 calc R U . . .
C38 C 0.7636(5) 0.7881(3) 0.4163(2) 0.0386(17) Uani 1 1 d . . . . .
H38A H 0.7718 0.7762 0.4457 0.046 Uiso 1 1 calc R U . . .
C39 C 0.7670(5) 0.8404(3) 0.4082(2) 0.0389(17) Uani 1 1 d . . . . .
C40 C 0.7556(5) 0.8580(3) 0.3658(2) 0.0423(18) Uani 1 1 d . . . . .
H40A H 0.7572 0.8940 0.3602 0.051 Uiso 1 1 calc R U . . .
C41 C 0.7416(5) 0.8234(3) 0.3307(2) 0.0475(19) Uani 1 1 d . . . . .
C42 C 0.7384(5) 0.7703(3) 0.3394(3) 0.050(2) Uani 1 1 d . . . . .
H42A H 0.7292 0.7465 0.3158 0.060 Uiso 1 1 calc R U . . .
N8 N 0.7142(6) 0.5948(2) 0.4106(3) 0.077(2) Uani 1 1 d D . . . .
C37 C 0.7484(5) 0.7522(3) 0.3822(2) 0.0424(18) Uani 1 1 d . . . . .
C43 C 0.6785(8) 0.6141(4) 0.3718(4) 0.089(4) Uani 1 1 d . . . . .
H43A H 0.6443 0.5921 0.3507 0.106 Uiso 1 1 calc R U . . .
C44 C 0.6900(7) 0.6640(3) 0.3623(3) 0.074(3) Uani 1 1 d . . . . .
H44A H 0.6628 0.6769 0.3347 0.089 Uiso 1 1 calc R U . . .
C45 C 0.7408(5) 0.6973(3) 0.3918(3) 0.0443(18) Uani 1 1 d . . . . .
C46 C 0.7793(6) 0.6760(3) 0.4315(3) 0.056(2) Uani 1 1 d . . . . .
H46A H 0.8154 0.6972 0.4527 0.067 Uiso 1 1 calc R U . . .
C47 C 0.7662(6) 0.6256(3) 0.4404(3) 0.067(2) Uani 1 1 d . . . . .
H47A H 0.7935 0.6116 0.4676 0.080 Uiso 1 1 calc R U . . .
C48 C 0.6908(8) 0.5411(3) 0.4230(4) 0.090(3) Uani 1 1 d D . . . .
H48C H 0.6656 0.5421 0.4518 0.108 Uiso 0.2 1 calc R U P C 2
H48D H 0.6381 0.5280 0.4014 0.108 Uiso 0.2 1 calc R U P C 2
H48A H 0.6893 0.5178 0.3974 0.108 Uiso 0.8 1 calc R U P D 1
H48B H 0.7396 0.5281 0.4464 0.108 Uiso 0.8 1 calc R U P D 1
C49 C 0.5998(11) 0.5436(5) 0.4378(5) 0.086(4) Uani 0.8 1 d . . P E 1
H49A H 0.5770 0.5085 0.4441 0.103 Uiso 0.8 1 calc R U P E 1
H49B H 0.5526 0.5594 0.4151 0.103 Uiso 0.8 1 calc R U P E 1
O8 O 0.6079(10) 0.5736(5) 0.4760(5) 0.161(6) Uani 0.8 1 d . . P E 1
H8 H 0.5536 0.5757 0.4853 0.241 Uiso 0.8 1 calc R U P E 1
C49' C 0.771(2) 0.5043(12) 0.4256(16) 0.086(15) Uiso 0.2 1 d D . P E 2
H49C H 0.7467 0.4711 0.4360 0.104 Uiso 0.2 1 calc R U P E 2
H49D H 0.7869 0.4986 0.3955 0.104 Uiso 0.2 1 calc R U P E 2
O8' O 0.858(2) 0.517(2) 0.4525(16) 0.145(18) Uiso 0.2 1 d D . P E 2
H8' H 0.8459 0.5223 0.4782 0.218 Uiso 0.2 1 calc R U P E 2
N9 N 0.8112(4) 0.9468(2) 0.5138(2) 0.0449(15) Uani 1 1 d . . . . .
C50 C 0.7782(6) 0.8993(3) 0.5207(3) 0.049(2) Uani 1 1 d . . . . .
H50A H 0.7659 0.8896 0.5493 0.059 Uiso 1 1 calc R U . . .
C51 C 0.7620(6) 0.8647(3) 0.4871(2) 0.0461(19) Uani 1 1 d . . . . .
H51A H 0.7374 0.8313 0.4924 0.055 Uiso 1 1 calc R U . . .
C52 C 0.7814(5) 0.8782(3) 0.4449(2) 0.0358(16) Uani 1 1 d . . . . .
C53 C 0.8148(5) 0.9277(3) 0.4390(2) 0.0426(18) Uani 1 1 d . . . . .
H53A H 0.8285 0.9385 0.4109 0.051 Uiso 1 1 calc R U . . .
C54 C 0.8281(5) 0.9609(3) 0.4734(3) 0.0466(19) Uani 1 1 d . . . . .
H54A H 0.8499 0.9950 0.4686 0.056 Uiso 1 1 calc R U . . .
C55 C 0.8239(6) 0.9840(3) 0.5500(3) 0.059(2) Uani 1 1 d . . . . .
H55A H 0.8617 1.0140 0.5414 0.071 Uiso 1 1 calc R U . . .
H55B H 0.8605 0.9676 0.5759 0.071 Uiso 1 1 calc R U . . .
C56 C 0.7263(7) 1.0025(3) 0.5618(3) 0.064(2) Uani 1 1 d . . . . .
H56A H 0.6895 0.9727 0.5715 0.077 Uiso 1 1 calc R U . . .
H56B H 0.7364 1.0274 0.5864 0.077 Uiso 1 1 calc R U . . .
O9 O 0.6733(4) 1.02611(19) 0.52584(19) 0.0574(14) Uani 1 1 d . . . . .
H9 H 0.6261 1.0073 0.5167 0.086 Uiso 1 1 calc R U . . .
C59 C 0.7335(6) 0.8423(3) 0.2854(2) 0.054(2) Uani 1 1 d . . . . .
N10 N 0.7378(11) 0.8863(6) 0.2032(4) 0.069(2) Uani 0.6 1 d D U P F 1
C57 C 0.7686(12) 0.8399(6) 0.2126(5) 0.069(3) Uani 0.6 1 d . U P F 1
H57A H 0.7935 0.8197 0.1906 0.083 Uiso 0.6 1 calc R U P F 1
C58 C 0.7663(12) 0.8197(6) 0.2526(5) 0.067(3) Uani 0.6 1 d . U P F 1
H58A H 0.7909 0.7857 0.2573 0.081 Uiso 0.6 1 calc R U P F 1
C60 C 0.6993(12) 0.8973(6) 0.2747(5) 0.068(3) Uani 0.6 1 d . U P F 1
H60A H 0.6746 0.9185 0.2961 0.081 Uiso 0.6 1 calc R U P F 1
C61 C 0.7055(13) 0.9151(7) 0.2336(5) 0.072(3) Uani 0.6 1 d . U P F 1
H61A H 0.6858 0.9495 0.2265 0.086 Uiso 0.6 1 calc R U P F 1
C62 C 0.7413(12) 0.9083(6) 0.1578(4) 0.077(3) Uani 0.6 1 d D U P F 1
H62A H 0.7504 0.9462 0.1598 0.092 Uiso 0.6 1 calc R U P F 1
H62B H 0.7969 0.8934 0.1448 0.092 Uiso 0.6 1 calc R U P F 1
C63 C 0.6512(12) 0.8967(6) 0.1296(5) 0.082(3) Uani 0.6 1 d D U P F 1
H63A H 0.5963 0.9139 0.1415 0.098 Uiso 0.6 1 calc R U P F 1
H63B H 0.6555 0.9103 0.0998 0.098 Uiso 0.6 1 calc R U P F 1
O10 O 0.6341(9) 0.8416(4) 0.1272(4) 0.091(3) Uani 0.6 1 d D U P F 1
H10 H 0.6804 0.8270 0.1170 0.136 Uiso 0.6 1 calc R U P F 1
N10' N 0.6943(16) 0.8691(9) 0.1991(5) 0.072(3) Uani 0.4 1 d D U P F 2
C57' C 0.6596(17) 0.8284(9) 0.2121(7) 0.065(3) Uani 0.4 1 d . U P F 2
H57B H 0.6208 0.8084 0.1909 0.078 Uiso 0.4 1 calc R U P F 2
C58' C 0.6719(16) 0.8100(9) 0.2532(6) 0.060(4) Uani 0.4 1 d . U P F 2
H58B H 0.6432 0.7787 0.2613 0.072 Uiso 0.4 1 calc R U P F 2
C60' C 0.7837(17) 0.8785(9) 0.2708(7) 0.062(3) Uani 0.4 1 d . U P F 2
H60B H 0.8341 0.8939 0.2900 0.075 Uiso 0.4 1 calc R U P F 2
C61' C 0.767(2) 0.8954(10) 0.2292(8) 0.067(3) Uani 0.4 1 d . U P F 2
H61B H 0.8029 0.9237 0.2196 0.080 Uiso 0.4 1 calc R U P F 2
C62' C 0.6819(18) 0.8842(10) 0.1518(6) 0.082(3) Uani 0.4 1 d D U P F 2
H62C H 0.6191 0.8708 0.1380 0.098 Uiso 0.4 1 calc R U P F 2
H62D H 0.6797 0.9224 0.1497 0.098 Uiso 0.4 1 calc R U P F 2
C63' C 0.7601(18) 0.8649(8) 0.1266(7) 0.083(3) Uani 0.4 1 d D U P F 2
H63C H 0.7474 0.8774 0.0960 0.100 Uiso 0.4 1 calc R U P F 2
H63D H 0.8225 0.8798 0.1394 0.100 Uiso 0.4 1 calc R U P F 2
O10' O 0.7688(16) 0.8087(8) 0.1260(7) 0.116(6) Uani 0.4 1 d D U P F 2
H10' H 0.7171 0.7958 0.1140 0.174 Uiso 0.4 1 calc R U P F 2
C64 C 0.2561(5) 0.7380(3) 0.4004(2) 0.0385(17) Uani 1 1 d . . . . .
C65 C 0.2278(5) 0.7608(3) 0.3596(2) 0.0378(17) Uani 1 1 d . . . . .
H65A H 0.2228 0.7974 0.3574 0.045 Uiso 1 1 calc R U . . .
C66 C 0.2072(5) 0.7309(3) 0.3222(2) 0.0392(17) Uani 1 1 d . . . . .
C67 C 0.2121(5) 0.6778(3) 0.3256(2) 0.0437(18) Uani 1 1 d . . . . .
H67A H 0.1952 0.6573 0.3002 0.052 Uiso 1 1 calc R U . . .
C68 C 0.2413(5) 0.6536(3) 0.3653(2) 0.0410(18) Uani 1 1 d . . . . .
C69 C 0.2622(5) 0.6847(3) 0.4028(2) 0.0405(17) Uani 1 1 d . . . . .
H69A H 0.2810 0.6688 0.4303 0.049 Uiso 1 1 calc R U . . .
C70 C 0.3196(5) 0.8514(3) 0.4747(3) 0.052(2) Uani 1 1 d . . . . .
H70A H 0.3322 0.8873 0.4726 0.062 Uiso 1 1 calc R U . . .
C71 C 0.2953(5) 0.8233(3) 0.4374(2) 0.0418(18) Uani 1 1 d . . . . .
H71A H 0.2899 0.8399 0.4097 0.050 Uiso 1 1 calc R U . . .
C72 C 0.2784(5) 0.7704(3) 0.4399(2) 0.0400(17) Uani 1 1 d . . . . .
C73 C 0.2845(6) 0.7492(3) 0.4816(2) 0.050(2) Uani 1 1 d . . . . .
H73A H 0.2720 0.7135 0.4849 0.060 Uiso 1 1 calc R U . . .
C74 C 0.3079(6) 0.7788(3) 0.5176(3) 0.053(2) Uani 1 1 d . . . . .
H74A H 0.3116 0.7634 0.5458 0.064 Uiso 1 1 calc R U . . .
N11 N 0.3259(5) 0.8290(2) 0.5142(2) 0.0497(16) Uani 1 1 d . . . . .
C75 C 0.3574(7) 0.8595(3) 0.5541(3) 0.065(2) Uani 1 1 d . . . . .
H75A H 0.3158 0.8513 0.5773 0.078 Uiso 1 1 calc R U . . .
H75B H 0.3514 0.8969 0.5475 0.078 Uiso 1 1 calc R U . . .
C76 C 0.4618(6) 0.8463(3) 0.5698(3) 0.063(2) Uani 1 1 d . . . . .
H76A H 0.4837 0.8669 0.5963 0.075 Uiso 1 1 calc R U . . .
H76B H 0.4667 0.8093 0.5778 0.075 Uiso 1 1 calc R U . . .
O11 O 0.5219(5) 0.8568(2) 0.5367(2) 0.0696(17) Uani 1 1 d . . . . .
H11 H 0.5521 0.8299 0.5313 0.104 Uiso 1 1 calc R U . . .
C77 C 0.1161(6) 0.8298(3) 0.2381(2) 0.0474(19) Uani 1 1 d . . . . .
H77A H 0.0916 0.8640 0.2369 0.057 Uiso 1 1 calc R U . . .
C78 C 0.1414(5) 0.8070(3) 0.2775(2) 0.0453(19) Uani 1 1 d . . . . .
H78A H 0.1345 0.8255 0.3037 0.054 Uiso 1 1 calc R U . . .
C79 C 0.1777(5) 0.7562(3) 0.2798(2) 0.0430(18) Uani 1 1 d . . . . .
C80 C 0.1845(6) 0.7319(3) 0.2404(2) 0.054(2) Uani 1 1 d . . . . .
H80A H 0.2076 0.6974 0.2402 0.064 Uiso 1 1 calc R U . . .
C81 C 0.1589(6) 0.7565(3) 0.2017(2) 0.055(2) Uani 1 1 d . . . . .
H81A H 0.1651 0.7391 0.1749 0.066 Uiso 1 1 calc R U . . .
N12 N 0.1254(5) 0.8043(2) 0.20109(19) 0.0482(16) Uani 1 1 d . . . . .
C82 C 0.0947(7) 0.8304(3) 0.1585(2) 0.058(2) Uani 1 1 d . . . . .
H82A H 0.1093 0.8678 0.1613 0.069 Uiso 1 1 calc R U . . .
H82B H 0.1317 0.8161 0.1356 0.069 Uiso 1 1 calc R U . . .
C83 C -0.0090(7) 0.8232(3) 0.1455(3) 0.067(2) Uani 1 1 d . . . . .
H83A H -0.0460 0.8348 0.1694 0.080 Uiso 1 1 calc R U . . .
H83B H -0.0297 0.8442 0.1192 0.080 Uiso 1 1 calc R U . . .
O12 O -0.0273(5) 0.7716(2) 0.1365(2) 0.0754(18) Uani 1 1 d . . . . .
H12 H -0.0872 0.7662 0.1345 0.113 Uiso 1 1 calc R U . . .
C84 C 0.2092(6) 0.5108(3) 0.3499(3) 0.0488(19) Uani 1 1 d . . . . .
H84A H 0.1684 0.4880 0.3320 0.059 Uiso 1 1 calc R U . . .
C85 C 0.2015(6) 0.5621(3) 0.3432(3) 0.053(2) Uani 1 1 d . . . . .
H85A H 0.1580 0.5745 0.3194 0.064 Uiso 1 1 calc R U . . .
C86 C 0.2536(6) 0.5969(3) 0.3692(2) 0.0448(18) Uani 1 1 d . . . . .
C87 C 0.3236(6) 0.5760(3) 0.4002(3) 0.053(2) Uani 1 1 d . . . . .
H87A H 0.3668 0.5985 0.4172 0.064 Uiso 1 1 calc R U . . .
C88 C 0.3319(6) 0.5235(3) 0.4067(3) 0.057(2) Uani 1 1 d . . . . .
H88A H 0.3784 0.5100 0.4288 0.069 Uiso 1 1 calc R U . . .
N13 N 0.2729(5) 0.4916(2) 0.3812(2) 0.0539(17) Uani 1 1 d D . . . .
C89 C 0.2793(7) 0.4355(3) 0.3912(3) 0.063(2) Uani 1 1 d D . . . .
H89A H 0.2651 0.4154 0.3639 0.075 Uiso 1 1 calc R U . . .
H89B H 0.3458 0.4269 0.4042 0.075 Uiso 1 1 calc R U . . .
C90 C 0.2105(10) 0.4217(4) 0.4218(3) 0.107(4) Uani 1 1 d D . . . .
H90A H 0.1445 0.4319 0.4093 0.128 Uiso 1 1 calc R U . . .
H90B H 0.2109 0.3837 0.4259 0.128 Uiso 1 1 calc R U . . .
O13 O 0.2334(8) 0.4462(3) 0.4634(2) 0.121(3) Uani 1 1 d D . . . .
H13 H 0.2020 0.4739 0.4639 0.181 Uiso 1 1 calc R U . . .
P1 P 0.50206(16) 0.52203(8) 0.68887(7) 0.0496(6) Uani 1 1 d . . . . .
F1 F 0.5356(4) 0.4974(2) 0.73515(16) 0.0800(15) Uani 1 1 d . . . . .
F2 F 0.4006(4) 0.4966(2) 0.6902(2) 0.0883(17) Uani 1 1 d . . . . .
F3 F 0.4695(4) 0.57246(18) 0.71247(18) 0.0780(15) Uani 1 1 d . . . . .
F4 F 0.6077(4) 0.5481(2) 0.68927(18) 0.0775(15) Uani 1 1 d . . . . .
F5 F 0.5362(5) 0.4720(2) 0.66591(19) 0.102(2) Uani 1 1 d . . . . .
F6 F 0.4735(6) 0.5473(2) 0.64377(19) 0.111(2) Uani 1 1 d . . . . .
P2 P 0.2153(2) 0.61111(9) 0.16319(8) 0.0725(8) Uani 1 1 d . . . . .
F7 F 0.1221(5) 0.6465(2) 0.1638(2) 0.112(2) Uani 1 1 d . . . . .
F8 F 0.2804(5) 0.6613(2) 0.1720(2) 0.0943(19) Uani 1 1 d . . . . .
F9 F 0.2184(5) 0.6039(2) 0.21399(16) 0.0859(17) Uani 1 1 d . . . . .
F10 F 0.1504(6) 0.5614(2) 0.1547(2) 0.119(3) Uani 1 1 d . . . . .
F11 F 0.2091(9) 0.6191(3) 0.11255(19) 0.162(4) Uani 1 1 d . . . . .
F12 F 0.3064(6) 0.5759(3) 0.1639(3) 0.135(3) Uani 1 1 d . . . . .
P3 P 0.92800(18) 1.11401(9) 0.45681(10) 0.0712(7) Uani 1 1 d . . . . .
F13 F 0.8580(5) 1.1120(4) 0.4130(3) 0.137(3) Uani 1 1 d . . . . .
F14 F 0.8924(4) 1.1711(2) 0.4630(3) 0.107(2) Uani 1 1 d . . . . .
F15 F 0.8438(5) 1.0951(2) 0.4817(3) 0.123(3) Uani 1 1 d . . . . .
F16 F 0.9632(5) 1.0570(2) 0.4519(3) 0.125(3) Uani 1 1 d . . . . .
F17 F 1.0122(5) 1.1321(3) 0.4308(3) 0.129(3) Uani 1 1 d . . . . .
F18 F 1.0013(5) 1.1208(4) 0.4999(3) 0.156(4) Uani 1 1 d . . . . .
P4 P 0.3956(2) 0.84675(10) 0.20097(9) 0.0753(8) Uani 1 1 d . . . . .
F19 F 0.3134(5) 0.8865(3) 0.2060(2) 0.127(3) Uani 1 1 d . . . . .
F20 F 0.3227(5) 0.8230(3) 0.16252(18) 0.106(2) Uani 1 1 d . . . . .
F21 F 0.4341(6) 0.8813(5) 0.1665(3) 0.200(5) Uani 1 1 d . . . . .
F22 F 0.4646(5) 0.8706(3) 0.2382(2) 0.130(3) Uani 1 1 d . . . . .
F23 F 0.3556(9) 0.8126(4) 0.2340(3) 0.209(6) Uani 1 1 d . . . . .
F24 F 0.4675(11) 0.8046(5) 0.1943(5) 0.273(9) Uani 1 1 d . . . . .
P5 P 0.3903(3) 0.61156(10) 0.52406(9) 0.1022(12) Uani 1 1 d . . . . .
F25 F 0.4345(5) 0.6420(2) 0.4843(2) 0.113(2) Uani 1 1 d . . . . .
F26 F 0.2882(5) 0.6164(2) 0.49818(18) 0.102(2) Uani 1 1 d . . . . .
F27 F 0.4090(6) 0.5586(2) 0.49989(19) 0.111(2) Uani 1 1 d . . . . .
F28 F 0.4932(7) 0.6055(3) 0.5510(3) 0.159(4) Uani 1 1 d . . . . .
F29 F 0.3795(9) 0.6647(2) 0.5472(2) 0.180(5) Uani 1 1 d . . . . .
F30 F 0.3451(8) 0.5811(3) 0.5620(2) 0.146(3) Uani 1 1 d . . . . .
P6 P 0.5962(4) 1.0487(2) 0.1822(3) 0.119(2) Uani 0.6 1 d D U P G 1
F31 F 0.6731(8) 1.0207(5) 0.1564(5) 0.156(4) Uani 0.6 1 d D U P G 1
F32 F 0.6684(8) 1.0936(4) 0.1969(5) 0.181(5) Uani 0.6 1 d D U P G 1
F33 F 0.6391(10) 1.0183(5) 0.2247(4) 0.187(4) Uani 0.6 1 d D U P G 1
F34 F 0.5222(8) 1.0043(4) 0.1695(5) 0.128(4) Uani 0.6 1 d D U P G 1
F35 F 0.5592(11) 1.0798(5) 0.1402(4) 0.184(5) Uani 0.6 1 d D U P G 1
F36 F 0.5201(7) 1.0752(5) 0.2094(4) 0.140(4) Uani 0.6 1 d D U P G 1
P6' P 0.5768(8) 1.0289(4) 0.1917(4) 0.144(3) Uani 0.4 1 d D U P H 2
F31' F 0.6685(12) 1.0346(8) 0.1667(7) 0.171(5) Uani 0.4 1 d D U P H 2
F32' F 0.6266(12) 1.0657(6) 0.2285(6) 0.162(5) Uani 0.4 1 d D U P H 2
F33' F 0.6247(12) 0.9806(6) 0.2170(6) 0.154(5) Uani 0.4 1 d D U P H 2
F34' F 0.5284(13) 0.9923(7) 0.1547(5) 0.136(5) Uani 0.4 1 d D U P H 2
F35' F 0.5250(13) 1.0764(6) 0.1667(6) 0.141(5) Uani 0.4 1 d D U P H 2
F36' F 0.4873(10) 1.0224(7) 0.2181(6) 0.160(5) Uani 0.4 1 d D U P H 2
N1S N 0.2577(6) 0.8996(3) 0.3437(3) 0.070(2) Uani 1 1 d D . . . .
C1S C 0.2629(6) 0.9280(3) 0.3166(3) 0.057(2) Uani 1 1 d D . . . .
C2S C 0.2724(8) 0.9662(4) 0.2794(3) 0.081(3) Uani 1 1 d D . . . .
N2S N 0.6186(15) 0.7393(8) 0.1299(6) 0.101(6) Uiso 0.5 1 d . . P I 2
C3S C 0.5569(16) 0.7156(8) 0.1429(7) 0.083(6) Uiso 0.5 1 d . . P I 2
C4S C 0.4776(19) 0.6854(10) 0.1557(8) 0.105(7) Uiso 0.5 1 d . . P I 2
O1W O 0.7798(8) 0.7596(4) 0.1159(3) 0.077(3) Uani 0.6 1 d . . P J 1
O2W O 0.5644(5) 0.9444(2) 0.4948(3) 0.089(2) Uani 1 1 d . . . . .
O3W O 0.924(3) 0.4924(15) 0.4592(12) 0.095(11) Uiso 0.2 1 d . . P K 1
N3S' N 1.014(3) 0.4370(16) 0.5725(13) 0.132(10) Uiso 0.3 1 d D U P L 3
C5S' C 1.002(4) 0.4756(17) 0.5539(15) 0.133(9) Uiso 0.3 1 d D U P L 3
C6S' C 0.942(4) 0.497(2) 0.5119(15) 0.132(9) Uiso 0.3 1 d D U P L 3
N3S N 0.929(3) 0.4234(15) 0.5746(12) 0.131(10) Uiso 0.3 1 d D U P M 4
C5S C 0.926(4) 0.4616(16) 0.5568(13) 0.119(9) Uiso 0.3 1 d D U P M 4
C6S C 0.886(4) 0.487(2) 0.5125(15) 0.134(11) Uiso 0.3 1 d D U P M 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0132 0.0074
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F 0.0211 0.0125
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.1183 0.1134
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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_3
C2 C1 C6 120.6(11) .
C2 C1 C7 123.9(13) .
C6 C1 C7 115.5(12) .
C1 C2 C3 119.3(11) .
C1 C2 H2A 120.4 .
C3 C2 H2A 120.4 .
C4 C3 C2 118.6(9) .
C4 C3 C15 118.2(10) .
C2 C3 C15 123.1(10) .
C5 C4 C3 122.5(11) .
C5 C4 H4A 118.7 .
C3 C4 H4A 118.7 .
C6 C5 C4 116.8(12) .
C6 C5 C23 120.3(12) .
C4 C5 C23 122.9(13) .
C5 C6 C1 122.2(11) .
C5 C6 H6A 118.9 .
C1 C6 H6A 118.9 .
N1 C7 C1 122.4(12) .
N1 C7 H7A 118.8 .
C1 C7 H7A 118.8 .
C7 N1 C8 117.4(13) .
N1 C8 C9 112.9(10) .
N1 C8 H8A 109.0 .
C9 C8 H8A 109.0 .
N1 C8 H8B 109.0 .
C9 C8 H8B 109.0 .
H8A C8 H8B 107.8 .
O1 C9 C8 109.0(10) .
O1 C9 H9A 109.9 .
C8 C9 H9A 109.9 .
O1 C9 H9B 109.9 .
C8 C9 H9B 109.9 .
H9A C9 H9B 108.3 .
C10' O1 C9 139.7(14) .
C9 O1 C10 99.1(10) .
O1 C10 C11 103.3(11) .
O1 C10 H10A 111.1 .
C11 C10 H10A 111.1 .
O1 C10 H10B 111.1 .
C11 C10 H10B 111.1 .
H10A C10 H10B 109.1 .
O1 C10' C11 108.5(16) .
O1 C10' H10C 110.0 .
C11 C10' H10C 110.0 .
O1 C10' H10D 110.0 .
C11 C10' H10D 110.0 .
H10C C10' H10D 108.4 .
O2 C11 C10 107.0(9) .
O2 C11 C10' 105.3(11) .
O2 C11 H11C 110.7 .
C10' C11 H11C 110.7 .
O2 C11 H11D 110.7 .
C10' C11 H11D 110.7 .
H11C C11 H11D 108.8 .
O2 C11 H11A 110.3 .
C10 C11 H11A 110.3 .
O2 C11 H11B 110.3 .
C10 C11 H11B 110.3 .
H11A C11 H11B 108.6 .
C12 O2 C11 111.3(7) .
O2 C12 C13 109.1(8) .
O2 C12 H12A 109.9 .
C13 C12 H12A 109.9 .
O2 C12 H12B 109.9 .
C13 C12 H12B 109.9 .
H12A C12 H12B 108.3 .
N2 C13 C12 113.9(12) .
N2 C13 H13A 108.8 .
C12 C13 H13A 108.8 .
N2 C13 H13B 108.8 .
C12 C13 H13B 108.8 .
H13A C13 H13B 107.7 .
C14 N2 C13 117.6(12) .
N2 C14 C31 123.9(13) .
N2 C14 H14A 118.0 .
C31 C14 H14A 118.0 .
N3 C15 C3 124.2(10) .
N3 C15 H15A 117.9 .
C3 C15 H15A 117.9 .
C15 N3 C16 116.5(8) .
N3 C16 C17 109.9(7) .
N3 C16 H16A 109.7 .
C17 C16 H16A 109.7 .
N3 C16 H16B 109.7 .
C17 C16 H16B 109.7 .
H16A C16 H16B 108.2 .
O3 C17 C16 107.0(6) .
O3 C17 H17A 110.3 .
C16 C17 H17A 110.3 .
O3 C17 H17B 110.3 .
C16 C17 H17B 110.3 .
H17A C17 H17B 108.6 .
C18 O3 C17 114.6(6) .
O3 C18 C19 112.0(7) .
O3 C18 H18A 109.2 .
C19 C18 H18A 109.2 .
O3 C18 H18B 109.2 .
C19 C18 H18B 109.2 .
H18A C18 H18B 107.9 .
O4 C19 C18 108.0(7) .
O4 C19 H19A 110.1 .
C18 C19 H19A 110.1 .
O4 C19 H19B 110.1 .
C18 C19 H19B 110.1 .
H19A C19 H19B 108.4 .
C19 O4 C20 114.3(7) .
O4 C20 C21 111.5(8) .
O4 C20 H20A 109.3 .
C21 C20 H20A 109.3 .
O4 C20 H20B 109.3 .
C21 C20 H20B 109.3 .
H20A C20 H20B 108.0 .
N4 C21 C20 109.6(8) .
N4 C21 H21A 109.7 .
C20 C21 H21A 109.7 .
N4 C21 H21B 109.7 .
C20 C21 H21B 109.7 .
H21A C21 H21B 108.2 .
C22 N4 C21 116.0(10) .
N4 C22 C33 125.4(12) .
N4 C22 H22A 117.3 .
C33 C22 H22A 117.3 .
N5 C23 C5 122.3(13) .
N5 C23 H23A 118.8 .
C5 C23 H23A 118.8 .
C23 N5 C24 111.9(12) .
C25 C24 N5 107.4(11) .
C25 C24 H24A 110.2 .
N5 C24 H24A 110.2 .
C25 C24 H24B 110.2 .
N5 C24 H24B 110.2 .
H24A C24 H24B 108.5 .
C24 C25 O5 113.4(10) .
C24 C25 H25A 108.9 .
O5 C25 H25A 108.9 .
C24 C25 H25B 108.9 .
O5 C25 H25B 108.9 .
H25A C25 H25B 107.7 .
C26' O5 C25 95.7(12) .
C25 O5 C26 121.2(10) .
C27 C26 O5 114.9(14) .
C27 C26 H26A 108.5 .
O5 C26 H26A 108.5 .
C27 C26 H26B 108.5 .
O5 C26 H26B 108.5 .
H26A C26 H26B 107.5 .
O6 C27 C26 112.7(15) .
O6 C27 H27A 109.1 .
C26 C27 H27A 109.1 .
O6 C27 H27B 109.1 .
C26 C27 H27B 109.1 .
H27A C27 H27B 107.8 .
C28 O6 C27 117.8(13) .
O6 C28 C29 110.4(12) .
O6 C28 H28A 109.6 .
C29 C28 H28A 109.6 .
O6 C28 H28B 109.6 .
C29 C28 H28B 109.6 .
H28A C28 H28B 108.1 .
O5 C26' C27' 108.0(15) .
O5 C26' H26C 110.1 .
C27' C26' H26C 110.1 .
O5 C26' H26D 110.1 .
C27' C26' H26D 110.1 .
H26C C26' H26D 108.4 .
O6' C27' C26' 107.6(15) .
O6' C27' H27C 110.2 .
C26' C27' H27C 110.2 .
O6' C27' H27D 110.2 .
C26' C27' H27D 110.2 .
H27C C27' H27D 108.5 .
C27' O6' C28' 110.2(13) .
C29 C28' O6' 98.3(12) .
C29 C28' H28C 112.1 .
O6' C28' H28C 112.1 .
C29 C28' H28D 112.1 .
O6' C28' H28D 112.1 .
H28C C28' H28D 109.7 .
C28' C29 N6 90.8(12) .
N6 C29 C28 119.3(11) .
C28' C29 H29C 113.5 .
N6 C29 H29C 113.5 .
C28' C29 H29D 113.5 .
N6 C29 H29D 113.5 .
H29C C29 H29D 110.8 .
N6 C29 H29A 107.5 .
C28 C29 H29A 107.5 .
N6 C29 H29B 107.5 .
C28 C29 H29B 107.5 .
H29A C29 H29B 107.0 .
C30 N6 C29 119.0(12) .
N6 C30 C35 125.4(12) .
N6 C30 H30A 117.3 .
C35 C30 H30A 117.3 .
C32 C31 C36 117.7(11) .
C32 C31 C14 120.3(13) .
C36 C31 C14 122.0(11) .
C33 C32 C31 121.8(12) .
C33 C32 H32A 119.1 .
C31 C32 H32A 119.1 .
C32 C33 C34 118.6(10) .
C32 C33 C22 119.5(12) .
C34 C33 C22 121.9(11) .
C35 C34 C33 121.7(11) .
C35 C34 H34A 119.2 .
C33 C34 H34A 119.2 .
C34 C35 C36 117.5(12) .
C34 C35 C30 121.9(12) .
C36 C35 C30 120.4(10) .
C31 C36 C35 122.6(10) .
C31 C36 H36A 118.7 .
C35 C36 H36A 118.7 .
C39 C38 C37 121.5(7) .
C39 C38 H38A 119.2 .
C37 C38 H38A 119.2 .
C40 C39 C38 119.7(7) .
C40 C39 C52 119.5(6) .
C38 C39 C52 120.9(6) .
C39 C40 C41 120.7(7) .
C39 C40 H40A 119.7 .
C41 C40 H40A 119.7 .
C40 C41 C42 119.1(7) .
C40 C41 C59 120.4(7) .
C42 C41 C59 120.5(7) .
C37 C42 C41 120.7(7) .
C37 C42 H42A 119.7 .
C41 C42 H42A 119.7 .
C43 N8 C47 119.8(7) .
C43 N8 C48 120.6(8) .
C47 N8 C48 119.4(8) .
C42 C37 C38 118.4(7) .
C42 C37 C45 121.3(7) .
C38 C37 C45 120.3(7) .
N8 C43 C44 121.0(8) .
N8 C43 H43A 119.5 .
C44 C43 H43A 119.5 .
C43 C44 C45 121.6(9) .
C43 C44 H44A 119.2 .
C45 C44 H44A 119.2 .
C44 C45 C46 116.4(7) .
C44 C45 C37 121.2(7) .
C46 C45 C37 122.3(7) .
C47 C46 C45 120.9(7) .
C47 C46 H46A 119.5 .
C45 C46 H46A 119.5 .
N8 C47 C46 120.4(8) .
N8 C47 H47A 119.8 .
C46 C47 H47A 119.8 .
C49 C48 N8 105.9(9) .
C49' C48 N8 115.8(18) .
C49' C48 H48C 108.3 .
N8 C48 H48C 108.3 .
C49' C48 H48D 108.3 .
N8 C48 H48D 108.3 .
H48C C48 H48D 107.4 .
C49 C48 H48A 110.6 .
N8 C48 H48A 110.6 .
C49 C48 H48B 110.6 .
N8 C48 H48B 110.6 .
H48A C48 H48B 108.7 .
C48 C49 O8 108.1(12) .
C48 C49 H49A 110.1 .
O8 C49 H49A 110.1 .
C48 C49 H49B 110.1 .
O8 C49 H49B 110.1 .
H49A C49 H49B 108.4 .
C49 O8 H8 109.5 .
O8' C49' C48 119(3) .
O8' C49' H49C 107.6 .
C48 C49' H49C 107.6 .
O8' C49' H49D 107.6 .
C48 C49' H49D 107.6 .
H49C C49' H49D 107.1 .
C49' O8' H8' 109.5 .
C50 N9 C54 119.7(6) .
C50 N9 C55 119.9(7) .
C54 N9 C55 120.3(6) .
N9 C50 C51 120.9(7) .
N9 C50 H50A 119.5 .
C51 C50 H50A 119.5 .
C50 C51 C52 120.2(7) .
C50 C51 H51A 119.9 .
C52 C51 H51A 119.9 .
C53 C52 C51 117.2(6) .
C53 C52 C39 121.9(6) .
C51 C52 C39 120.9(6) .
C54 C53 C52 120.2(7) .
C54 C53 H53A 119.9 .
C52 C53 H53A 119.9 .
N9 C54 C53 121.7(7) .
N9 C54 H54A 119.2 .
C53 C54 H54A 119.2 .
N9 C55 C56 110.7(7) .
N9 C55 H55A 109.5 .
C56 C55 H55A 109.5 .
N9 C55 H55B 109.5 .
C56 C55 H55B 109.5 .
H55A C55 H55B 108.1 .
O9 C56 C55 110.6(7) .
O9 C56 H56A 109.5 .
C55 C56 H56A 109.5 .
O9 C56 H56B 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 108.1 .
C56 O9 H9 109.5 .
C60' C59 C41 126.2(12) .
C58 C59 C41 126.3(10) .
C60' C59 C58' 118.4(14) .
C41 C59 C58' 114.6(11) .
C58 C59 C60 112.6(11) .
C41 C59 C60 120.3(8) .
C57 N10 C61 119.9(14) .
C57 N10 C62 120.6(14) .
C61 N10 C62 119.4(14) .
N10 C57 C58 121.5(16) .
N10 C57 H57A 119.3 .
C58 C57 H57A 119.3 .
C59 C58 C57 126.0(15) .
C59 C58 H58A 117.0 .
C57 C58 H58A 117.0 .
C61 C60 C59 117.7(14) .
C61 C60 H60A 121.1 .
C59 C60 H60A 121.1 .
N10 C61 C60 122.3(16) .
N10 C61 H61A 118.9 .
C60 C61 H61A 118.9 .
C63 C62 N10 110.5(13) .
C63 C62 H62A 109.6 .
N10 C62 H62A 109.6 .
C63 C62 H62B 109.6 .
N10 C62 H62B 109.6 .
H62A C62 H62B 108.1 .
O10 C63 C62 110.9(13) .
O10 C63 H63A 109.5 .
C62 C63 H63A 109.5 .
O10 C63 H63B 109.5 .
C62 C63 H63B 109.5 .
H63A C63 H63B 108.0 .
C63 O10 H10 109.5 .
C57' N10' C61' 117.2(19) .
C57' N10' C62' 122(2) .
C61' N10' C62' 119(2) .
N10' C57' C58' 126(2) .
N10' C57' H57B 116.9 .
C58' C57' H57B 116.9 .
C57' C58' C59 115.3(19) .
C57' C58' H58B 122.4 .
C59 C58' H58B 122.4 .
C59 C60' C61' 122(2) .
C59 C60' H60B 119.0 .
C61' C60' H60B 119.0 .
C60' C61' N10' 119(2) .
C60' C61' H61B 120.7 .
N10' C61' H61B 120.7 .
C63' C62' N10' 114.1(17) .
C63' C62' H62C 108.7 .
N10' C62' H62C 108.7 .
C63' C62' H62D 108.7 .
N10' C62' H62D 108.7 .
H62C C62' H62D 107.6 .
O10' C63' C62' 114.0(18) .
O10' C63' H63C 108.7 .
C62' C63' H63C 108.7 .
O10' C63' H63D 108.7 .
C62' C63' H63D 108.7 .
H63C C63' H63D 107.6 .
C63' O10' H10' 109.5 .
C69 C64 C65 118.5(6) .
C69 C64 C72 121.0(6) .
C65 C64 C72 120.4(6) .
C66 C65 C64 121.0(6) .
C66 C65 H65A 119.5 .
C64 C65 H65A 119.5 .
C67 C66 C65 119.4(6) .
C67 C66 C79 121.1(6) .
C65 C66 C79 119.5(6) .
C66 C67 C68 121.5(7) .
C66 C67 H67A 119.3 .
C68 C67 H67A 119.3 .
C67 C68 C69 118.2(6) .
C67 C68 C86 122.5(6) .
C69 C68 C86 119.3(6) .
C64 C69 C68 121.4(7) .
C64 C69 H69A 119.3 .
C68 C69 H69A 119.3 .
N11 C70 C71 120.9(7) .
N11 C70 H70A 119.6 .
C71 C70 H70A 119.6 .
C70 C71 C72 120.3(7) .
C70 C71 H71A 119.9 .
C72 C71 H71A 119.9 .
C73 C72 C71 116.5(7) .
C73 C72 C64 121.3(6) .
C71 C72 C64 122.2(6) .
C74 C73 C72 121.0(7) .
C74 C73 H73A 119.5 .
C72 C73 H73A 119.5 .
N11 C74 C73 121.2(7) .
N11 C74 H74A 119.4 .
C73 C74 H74A 119.4 .
C74 N11 C70 120.1(6) .
C74 N11 C75 119.7(7) .
C70 N11 C75 120.1(7) .
N11 C75 C76 109.0(6) .
N11 C75 H75A 109.9 .
C76 C75 H75A 109.9 .
N11 C75 H75B 109.9 .
C76 C75 H75B 109.9 .
H75A C75 H75B 108.3 .
O11 C76 C75 110.6(7) .
O11 C76 H76A 109.5 .
C75 C76 H76A 109.5 .
O11 C76 H76B 109.5 .
C75 C76 H76B 109.5 .
H76A C76 H76B 108.1 .
C76 O11 H11 109.5 .
N12 C77 C78 120.4(7) .
N12 C77 H77A 119.8 .
C78 C77 H77A 119.8 .
C77 C78 C79 120.3(7) .
C77 C78 H78A 119.8 .
C79 C78 H78A 119.8 .
C80 C79 C78 116.3(7) .
C80 C79 C66 122.3(6) .
C78 C79 C66 121.4(6) .
C81 C80 C79 121.2(7) .
C81 C80 H80A 119.4 .
C79 C80 H80A 119.4 .
N12 C81 C80 120.4(7) .
N12 C81 H81A 119.8 .
C80 C81 H81A 119.8 .
C81 N12 C77 121.3(6) .
C81 N12 C82 120.1(6) .
C77 N12 C82 118.6(6) .
C83 C82 N12 110.8(7) .
C83 C82 H82A 109.5 .
N12 C82 H82A 109.5 .
C83 C82 H82B 109.5 .
N12 C82 H82B 109.5 .
H82A C82 H82B 108.1 .
O12 C83 C82 109.3(8) .
O12 C83 H83A 109.8 .
C82 C83 H83A 109.8 .
O12 C83 H83B 109.8 .
C82 C83 H83B 109.8 .
H83A C83 H83B 108.3 .
C83 O12 H12 109.5 .
N13 C84 C85 121.0(7) .
N13 C84 H84A 119.5 .
C85 C84 H84A 119.5 .
C84 C85 C86 122.5(8) .
C84 C85 H85A 118.8 .
C86 C85 H85A 118.8 .
C85 C86 C87 115.5(7) .
C85 C86 C68 124.1(7) .
C87 C86 C68 120.4(7) .
C88 C87 C86 121.6(8) .
C88 C87 H87A 119.2 .
C86 C87 H87A 119.2 .
N13 C88 C87 119.0(8) .
N13 C88 H88A 120.5 .
C87 C88 H88A 120.5 .
C84 N13 C88 120.1(7) .
C84 N13 C89 122.4(7) .
C88 N13 C89 117.4(7) .
C90 C89 N13 110.2(7) .
C90 C89 H89A 109.6 .
N13 C89 H89A 109.6 .
C90 C89 H89B 109.6 .
N13 C89 H89B 109.6 .
H89A C89 H89B 108.1 .
O13 C90 C89 111.8(9) .
O13 C90 H90A 109.3 .
C89 C90 H90A 109.3 .
O13 C90 H90B 109.3 .
C89 C90 H90B 109.3 .
H90A C90 H90B 107.9 .
C90 O13 H13 109.5 .
F6 P1 F2 93.6(4) .
F6 P1 F5 90.4(4) .
F2 P1 F5 89.2(3) .
F6 P1 F1 177.5(4) .
F2 P1 F1 88.9(3) .
F5 P1 F1 89.9(3) .
F6 P1 F3 90.2(3) .
F2 P1 F3 91.6(3) .
F5 P1 F3 179.0(4) .
F1 P1 F3 89.5(3) .
F6 P1 F4 88.3(4) .
F2 P1 F4 178.0(3) .
F5 P1 F4 91.5(3) .
F1 P1 F4 89.2(3) .
F3 P1 F4 87.8(3) .
F12 P2 F11 92.5(5) .
F12 P2 F9 89.3(4) .
F11 P2 F9 178.2(5) .
F12 P2 F10 88.6(4) .
F11 P2 F10 88.8(4) .
F9 P2 F10 91.0(3) .
F12 P2 F7 178.4(4) .
F11 P2 F7 89.1(5) .
F9 P2 F7 89.1(4) .
F10 P2 F7 91.1(4) .
F12 P2 F8 91.7(4) .
F11 P2 F8 91.5(4) .
F9 P2 F8 88.7(3) .
F10 P2 F8 179.7(5) .
F7 P2 F8 88.6(3) .
F15 P3 F17 178.6(5) .
F15 P3 F16 90.8(3) .
F17 P3 F16 88.4(4) .
F15 P3 F13 89.1(5) .
F17 P3 F13 89.9(5) .
F16 P3 F13 93.2(5) .
F15 P3 F14 88.3(4) .
F17 P3 F14 92.6(4) .
F16 P3 F14 178.6(5) .
F13 P3 F14 87.8(4) .
F15 P3 F18 94.2(5) .
F17 P3 F18 86.9(5) .
F16 P3 F18 90.4(5) .
F13 P3 F18 175.1(6) .
F14 P3 F18 88.6(4) .
F23 P4 F24 88.2(9) .
F23 P4 F21 178.6(5) .
F24 P4 F21 92.2(9) .
F23 P4 F22 88.9(5) .
F24 P4 F22 91.5(6) .
F21 P4 F22 92.5(5) .
F23 P4 F19 89.3(7) .
F24 P4 F19 174.4(7) .
F21 P4 F19 90.2(6) .
F22 P4 F19 93.6(4) .
F23 P4 F20 91.2(4) .
F24 P4 F20 89.7(6) .
F21 P4 F20 87.5(5) .
F22 P4 F20 178.8(5) .
F19 P4 F20 85.2(4) .
F26 P5 F29 91.8(5) .
F26 P5 F28 178.6(5) .
F29 P5 F28 88.8(5) .
F26 P5 F27 91.1(4) .
F29 P5 F27 175.8(6) .
F28 P5 F27 88.3(4) .
F26 P5 F30 90.0(5) .
F29 P5 F30 92.1(5) .
F28 P5 F30 88.7(5) .
F27 P5 F30 90.8(4) .
F26 P5 F25 88.8(3) .
F29 P5 F25 88.8(5) .
F28 P5 F25 92.5(5) .
F27 P5 F25 88.3(4) .
F30 P5 F25 178.5(5) .
F35 P6 F34 91.6(6) .
F35 P6 F32 89.8(6) .
F34 P6 F32 177.4(7) .
F35 P6 F36 92.0(6) .
F34 P6 F36 89.3(5) .
F32 P6 F36 88.4(5) .
F35 P6 F31 90.1(6) .
F34 P6 F31 90.1(6) .
F32 P6 F31 92.1(6) .
F36 P6 F31 177.8(7) .
F35 P6 F33 177.1(7) .
F34 P6 F33 90.8(6) .
F32 P6 F33 87.9(6) .
F36 P6 F33 89.5(6) .
F31 P6 F33 88.4(6) .
F31' P6' F34' 90.5(7) .
F31' P6' F36' 178.0(8) .
F34' P6' F36' 90.5(7) .
F31' P6' F32' 88.8(7) .
F34' P6' F32' 179.3(8) .
F36' P6' F32' 90.1(7) .
F31' P6' F35' 92.4(7) .
F34' P6' F35' 89.2(6) .
F36' P6' F35' 89.4(7) .
F32' P6' F35' 91.0(7) .
F31' P6' F33' 89.6(7) .
F34' P6' F33' 90.0(7) .
F36' P6' F33' 88.6(7) .
F32' P6' F33' 89.8(6) .
F35' P6' F33' 177.8(8) .
N1S C1S C2S 178.5(10) .
N2S C3S C4S 176(2) .
N3S' C5S' C6S' 139(4) .
C5S' C6S' C6S' 87(4) 3_766
N3S C5S C6S 142(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.372(13) .
C1 C6 1.388(16) .
C1 C7 1.444(17) .
C2 C3 1.395(14) .
C2 H2A 0.9500 .
C3 C4 1.396(14) .
C3 C15 1.455(13) .
C4 C5 1.393(14) .
C4 H4A 0.9500 .
C5 C6 1.364(16) .
C5 C23 1.481(17) .
C6 H6A 0.9500 .
C7 N1 1.291(15) .
C7 H7A 0.9500 .
N1 C8 1.452(16) .
C8 C9 1.486(18) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O1 1.413(14) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
O1 C10' 1.28(2) .
O1 C10 1.420(17) .
C10 C11 1.553(19) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10' C11 1.59(3) .
C10' H10C 0.9900 .
C10' H10D 0.9900 .
C11 O2 1.436(11) .
C11 H11C 0.9900 .
C11 H11D 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
O2 C12 1.393(11) .
C12 C13 1.494(16) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N2 1.453(16) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
N2 C14 1.250(12) .
C14 C31 1.445(16) .
C14 H14A 0.9500 .
C15 N3 1.252(11) .
C15 H15A 0.9500 .
N3 C16 1.478(10) .
C16 C17 1.488(12) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 O3 1.434(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
O3 C18 1.423(10) .
C18 C19 1.499(13) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O4 1.408(11) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
O4 C20 1.433(11) .
C20 C21 1.507(13) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 N4 1.445(12) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
N4 C22 1.249(13) .
C22 C33 1.470(14) .
C22 H22A 0.9500 .
C23 N5 1.230(16) .
C23 H23A 0.9500 .
N5 C24 1.454(16) .
C24 C25 1.37(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O5 1.453(17) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
O5 C26' 1.41(2) .
O5 C26 1.554(19) .
C26 C27 1.54(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 O6 1.414(18) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
O6 C28 1.425(17) .
C28 C29 1.68(2) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C26' C27' 1.47(3) .
C26' H26C 0.9900 .
C26' H26D 0.9900 .
C27' O6' 1.405(18) .
C27' H27C 0.9900 .
C27' H27D 0.9900 .
O6' C28' 1.446(18) .
C28' C29 1.55(2) .
C28' H28C 0.9900 .
C28' H28D 0.9900 .
C29 N6 1.536(19) .
C29 H29C 0.9900 .
C29 H29D 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
N6 C30 1.257(13) .
C30 C35 1.438(16) .
C30 H30A 0.9500 .
C31 C32 1.391(14) .
C31 C36 1.396(16) .
C32 C33 1.381(15) .
C32 H32A 0.9500 .
C33 C34 1.409(15) .
C34 C35 1.381(14) .
C34 H34A 0.9500 .
C35 C36 1.399(16) .
C36 H36A 0.9500 .
C38 C39 1.378(10) .
C38 C37 1.398(10) .
C38 H38A 0.9500 .
C39 C40 1.373(10) .
C39 C52 1.491(10) .
C40 C41 1.397(10) .
C40 H40A 0.9500 .
C41 C42 1.401(11) .
C41 C59 1.470(11) .
C42 C37 1.390(11) .
C42 H42A 0.9500 .
N8 C43 1.335(12) .
N8 C47 1.357(11) .
N8 C48 1.487(10) .
C37 C45 1.457(10) .
C43 C44 1.339(13) .
C43 H43A 0.9500 .
C44 C45 1.383(11) .
C44 H44A 0.9500 .
C45 C46 1.388(11) .
C46 C47 1.351(11) .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
C48 C49 1.395(17) .
C48 C49' 1.458(19) .
C48 H48C 0.9900 .
C48 H48D 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 O8 1.401(17) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
O8 H8 0.8400 .
C49' O8' 1.43(2) .
C49' H49C 0.9900 .
C49' H49D 0.9900 .
O8' H8' 0.8400 .
N9 C50 1.336(9) .
N9 C54 1.344(10) .
N9 C55 1.466(10) .
C50 C51 1.367(10) .
C50 H50A 0.9500 .
C51 C52 1.399(10) .
C51 H51A 0.9500 .
C52 C53 1.381(10) .
C53 C54 1.357(10) .
C53 H53A 0.9500 .
C54 H54A 0.9500 .
C55 C56 1.523(12) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 O9 1.397(10) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
O9 H9 0.8400 .
C59 C60' 1.28(2) .
C59 C58 1.292(17) .
C59 C58' 1.49(2) .
C59 C60 1.525(18) .
N10 C57 1.30(2) .
N10 C61 1.31(2) .
N10 C62 1.514(13) .
C57 C58 1.34(2) .
C57 H57A 0.9500 .
C58 H58A 0.9500 .
C60 C61 1.36(2) .
C60 H60A 0.9500 .
C61 H61A 0.9500 .
C62 C63 1.470(16) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 O10 1.444(15) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
O10 H10 0.8400 .
N10' C57' 1.24(3) .
N10' C61' 1.46(3) .
N10' C62' 1.497(16) .
C57' C58' 1.34(3) .
C57' H57B 0.9500 .
C58' H58B 0.9500 .
C60' C61' 1.34(3) .
C60' H60B 0.9500 .
C61' H61B 0.9500 .
C62' C63' 1.492(18) .
C62' H62C 0.9900 .
C62' H62D 0.9900 .
C63' O10' 1.460(17) .
C63' H63C 0.9900 .
C63' H63D 0.9900 .
O10' H10' 0.8400 .
C64 C69 1.383(10) .
C64 C65 1.402(10) .
C64 C72 1.480(10) .
C65 C66 1.387(10) .
C65 H65A 0.9500 .
C66 C67 1.379(10) .
C66 C79 1.475(10) .
C67 C68 1.390(10) .
C67 H67A 0.9500 .
C68 C69 1.408(10) .
C68 C86 1.482(10) .
C69 H69A 0.9500 .
C70 N11 1.337(10) .
C70 C71 1.367(10) .
C70 H70A 0.9500 .
C71 C72 1.393(10) .
C71 H71A 0.9500 .
C72 C73 1.388(10) .
C73 C74 1.353(10) .
C73 H73A 0.9500 .
C74 N11 1.330(10) .
C74 H74A 0.9500 .
N11 C75 1.483(10) .
C75 C76 1.516(12) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 O11 1.416(11) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
O11 H11 0.8400 .
C77 N12 1.334(9) .
C77 C78 1.356(10) .
C77 H77A 0.9500 .
C78 C79 1.407(10) .
C78 H78A 0.9500 .
C79 C80 1.379(10) .
C80 C81 1.359(11) .
C80 H80A 0.9500 .
C81 N12 1.323(10) .
C81 H81A 0.9500 .
N12 C82 1.491(9) .
C82 C83 1.465(13) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 O12 1.383(10) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
O12 H12 0.8400 .
C84 N13 1.327(10) .
C84 C85 1.348(11) .
C84 H84A 0.9500 .
C85 C86 1.356(11) .
C85 H85A 0.9500 .
C86 C87 1.391(11) .
C87 C88 1.375(11) .
C87 H87A 0.9500 .
C88 N13 1.350(10) .
C88 H88A 0.9500 .
N13 C89 1.484(9) .
C89 C90 1.462(12) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 O13 1.430(11) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
O13 H13 0.8400 .
P1 F6 1.543(6) .
P1 F2 1.562(5) .
P1 F5 1.574(5) .
P1 F1 1.579(5) .
P1 F3 1.585(5) .
P1 F4 1.616(5) .
P2 F12 1.558(8) .
P2 F11 1.563(6) .
P2 F9 1.568(6) .
P2 F10 1.577(6) .
P2 F7 1.590(7) .
P2 F8 1.589(6) .
P3 F15 1.550(6) .
P3 F17 1.565(6) .
P3 F16 1.568(6) .
P3 F13 1.569(8) .
P3 F14 1.577(6) .
P3 F18 1.585(8) .
P4 F23 1.500(8) .
P4 F24 1.511(10) .
P4 F21 1.529(8) .
P4 F22 1.537(7) .
P4 F19 1.560(7) .
P4 F20 1.590(7) .
P5 F26 1.551(8) .
P5 F29 1.564(7) .
P5 F28 1.578(8) .
P5 F27 1.594(7) .
P5 F30 1.596(8) .
P5 F25 1.633(8) .
P6 F35 1.557(8) .
P6 F34 1.563(7) .
P6 F32 1.569(7) .
P6 F36 1.579(7) .
P6 F31 1.579(7) .
P6 F33 1.584(8) .
P6' F31' 1.570(8) .
P6' F34' 1.570(8) .
P6' F36' 1.572(8) .
P6' F32' 1.577(8) .
P6' F35' 1.577(8) .
P6' F33' 1.580(8) .
N1S C1S 1.119(10) .
C1S C2S 1.529(14) .
N2S C3S 1.16(3) .
C3S C4S 1.44(3) .
N3S' C5S' 1.15(2) .
C5S' C6S' 1.56(2) .
C6S' C6S' 1.86(11) 3_766
N3S C5S 1.13(2) .
C5S C6S 1.56(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10A F13 0.99 2.43 3.069(18) 121.7 .
C11 H11A F33 0.99 2.59 3.514(17) 154.7 .
C12 H12B F1 0.99 2.59 3.195(12) 119.1 4_675
C15 H15A F25 0.95 2.55 3.101(11) 117.4 .
C16 H16B O12 0.99 2.62 3.596(10) 170.4 4_676
C19 H19A N2S 0.99 2.67 3.51(2) 143.1 4_676
C21 H21B F26 0.99 2.44 3.173(12) 130.1 1_655
C26 H26B F24 0.99 2.57 3.10(2) 113.2 .
C28 H28B O5 0.99 2.66 3.327(19) 125.2 .
C28 H28B F32 0.99 2.57 3.36(2) 136.6 2_645
C29 H29D F32' 0.99 2.55 3.52(2) 167.0 2_645
C30 H30A F36 0.95 2.48 3.412(18) 167.1 2_645
C30 H30A F35' 0.95 2.55 3.47(2) 162.1 2_645
C44 H44A O5 0.95 2.60 3.458(12) 150.1 .
C46 H46A O4 0.95 2.61 3.296(10) 129.4 .
C47 H47A O13 0.95 2.66 3.493(12) 147.1 3_666
C49 H49A F27 0.99 2.44 3.277(14) 142.2 3_666
C49 H49A F30 0.99 2.57 3.317(15) 131.8 3_666
O8 H8 F25 0.84 2.38 3.028(15) 133.9 .
O8 H8 F27 0.84 2.16 2.969(14) 162.6 .
O8 H8 F28 0.84 2.40 3.064(16) 136.3 .
C50 H50A F11 0.95 2.19 3.122(10) 166.0 4_676
C51 H51A O3 0.95 2.47 3.290(9) 144.6 .
C53 H53A O2 0.95 2.43 3.369(9) 169.4 .
C54 H54A F15 0.95 2.63 3.489(10) 151.3 .
C54 H54A F16 0.95 2.35 3.232(9) 154.6 .
O9 H9 O2W 0.84 1.93 2.711(8) 155.1 .
C58 H58A N6 0.95 2.45 3.318(19) 151.2 .
C61 H61A F33 0.95 1.89 2.83(2) 167.8 .
C62 H62A F31 0.99 2.20 3.06(2) 143.6 .
C63 H63A F21 0.99 2.61 3.37(2) 133.9 .
O10 H10 O1W 0.84 2.23 2.984(17) 149.6 .
C57' H57B F24 0.95 2.15 2.74(3) 118.7 .
C57' H57B N2S 0.95 2.59 3.42(3) 146.2 .
C60' H60B N2 0.95 2.64 3.54(3) 157.6 .
O10' H10' N2S 0.84 2.10 2.77(3) 136.3 .
C70 H70A O9 0.95 2.24 3.172(9) 165.8 3_676
C71 H71A N1S 0.95 2.55 3.483(12) 167.8 .
C73 H73A F26 0.95 2.55 3.476(10) 164.5 .
C73 H73A F29 0.95 2.61 3.159(10) 117.0 .
C74 H74A O1W 0.95 2.33 3.246(13) 163.0 4_576
O11 H11 N3 0.84 1.96 2.758(10) 159.0 .
C77 H77A F3 0.95 2.42 3.289(9) 152.0 4_575
C80 H80A F8 0.95 2.61 3.191(9) 120.2 .
C80 H80A F9 0.95 2.56 3.456(9) 157.3 .
C81 H81A F7 0.95 2.49 3.095(10) 121.9 .
C81 H81A F8 0.95 2.58 3.180(10) 121.1 .
C82 H82A F4 0.99 2.34 3.283(10) 158.3 4_575
C83 H83B F28 0.99 2.52 3.444(11) 155.7 4_575
C83 H83B F29 0.99 2.43 3.249(11) 139.8 4_575
O12 H12 O10' 0.84 2.27 2.98(2) 141.4 1_455
O12 H12 O1W 0.84 1.88 2.704(13) 165.9 1_455
C85 H85A F36 0.95 2.53 3.330(14) 141.5 2_545
C85 H85A F35' 0.95 2.63 3.15(2) 115.1 2_545
C85 H85A F36' 0.95 2.59 3.220(19) 124.3 2_545
C87 H87A F25 0.95 2.44 3.328(10) 155.1 .
C88 H88A F27 0.95 2.52 3.079(10) 118.0 .
C89 H89A F19 0.99 2.41 3.365(11) 161.0 2_545
C89 H89B F28 0.99 2.63 3.607(12) 169.7 3_666
