# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_141016_xdy_hg7_3
_database_code_depnum_ccdc_archive 'CCDC 1409431'
_audit_update_record             
;
2015-06-29 deposited with the CCDC.
2015-10-22 downloaded from the CCDC.
;
_audit_creation_date             2014-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
;
C78 H108 O24, C14 H16 N2, 2(F6 P), 1.75(CH3CN)
;
_chemical_formula_sum            'C95.50 H129.25 F12 N3.75 O24 P2'
_chemical_formula_weight         2003.72
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c10 h10 o10 p1 f6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   31.6051(11)
_cell_length_b                   13.3823(5)
_cell_length_c                   24.6753(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.155(3)
_cell_angle_gamma                90.00
_cell_volume                     10436.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10550
_cell_measurement_temperature    171.9
_cell_measurement_theta_max      29.5598
_cell_measurement_theta_min      2.9603
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4234
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32316
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      171.9
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0132226000
_diffrn_orient_matrix_UB_12      0.0047314000
_diffrn_orient_matrix_UB_13      -0.0230401000
_diffrn_orient_matrix_UB_21      -0.0104853000
_diffrn_orient_matrix_UB_22      0.0449750000
_diffrn_orient_matrix_UB_23      -0.0071770000
_diffrn_orient_matrix_UB_31      0.0147972000
_diffrn_orient_matrix_UB_32      0.0276340000
_diffrn_orient_matrix_UB_33      0.0156252000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12597
_reflns_number_total             15071
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.13(11)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         15071
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1013P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1610
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B),
  C27(H27A,H27B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,
 H38B), C40(H40A,H40B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B),
 C51(H51A,H51B), C53(H53A,H53B), C60(H60A,H60B), C61(H61A,H61B), C63(H63A,H63B),
  C64(H64A,H64B), C66(H66A,H66B), C73(H73A,H73B), C74(H74A,H74B), C76(H76A,
 H76B), C77(H77A,H77B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C16(H16), C19(H19), C29(H29), C32(H32), C42(H42), C45(H45),
 C55(H55), C58(H58), C68(H68), C71(H71), C05U(H05U), C79(H79), C80(H80),
 C82(H82), C83(H83), C85(H85), C86(H86), C88(H88), C90(H90), C91(H91)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C26(H26A,H26B,
 H26C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C), C52(H52A,
 H52B,H52C), C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C75(H75A,H75B,H75C),
 C78(H78A,H78B,H78C), C84(H84A,H84B,H84C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.09697(9) 0.49245(19) 0.34386(10) 0.0388(6) Uani 1 d . . .
O2 O 0.09014(14) 0.3126(3) 0.27203(13) 0.0712(10) Uani 1 d . . .
O3 O -0.02389(8) 0.3251(2) 0.47787(10) 0.0382(6) Uani 1 d . . .
O4 O -0.09738(10) 0.1932(2) 0.48872(14) 0.0552(8) Uani 1 d . . .
O5 O 0.12463(8) 0.14147(18) 0.42571(9) 0.0340(6) Uani 1 d . . .
O6 O 0.19531(11) 0.2593(2) 0.39452(12) 0.0568(8) Uani 1 d . . .
O7 O -0.02751(8) -0.04221(19) 0.37479(10) 0.0361(6) Uani 1 d . . .
O8 O -0.11606(9) -0.0582(2) 0.33113(11) 0.0450(7) Uani 1 d . . .
O9 O 0.10798(9) -0.0889(2) 0.26754(11) 0.0514(8) Uani 1 d . . .
O10 O 0.19235(16) -0.0439(7) 0.3014(2) 0.168(4) Uani 1 d . . .
O11 O -0.04919(8) -0.1804(2) 0.18135(10) 0.0388(6) Uani 1 d . . .
O12 O -0.13710(10) -0.1383(2) 0.16357(14) 0.0572(8) Uani 1 d . . .
O13 O 0.07792(8) -0.0219(2) 0.06781(10) 0.0386(6) Uani 1 d . . .
O14 O 0.16364(9) -0.0284(2) 0.10240(10) 0.0412(6) Uani 1 d . . .
O15 O -0.08645(9) 0.10476(19) 0.03466(11) 0.0389(6) Uani 1 d . . .
O17 O 0.04796(9) 0.3401(2) -0.00252(10) 0.0399(6) Uani 1 d . . .
O18 O 0.13450(10) 0.2798(2) -0.01210(12) 0.0557(8) Uani 1 d . . .
O19 O -0.09446(9) 0.4540(2) 0.11141(11) 0.0417(6) Uani 1 d . . .
O20 O -0.16035(11) 0.3895(3) 0.18175(13) 0.0655(9) Uani 1 d . . .
O21 O 0.05815(9) 0.6041(2) 0.15318(10) 0.0392(6) Uani 1 d . . .
O22 O 0.12858(10) 0.5921(2) 0.08241(11) 0.0452(7) Uani 1 d . . .
O23 O -0.06032(9) 0.5364(2) 0.31385(10) 0.0454(7) Uani 1 d . . .
O24 O -0.12856(15) 0.6317(3) 0.37033(16) 0.0854(13) Uani 1 d . . .
O89 O -0.16745(10) 0.1725(3) 0.07806(14) 0.0595(8) Uani 1 d . . .
C1 C 0.01968(14) 0.5918(3) 0.34856(14) 0.0366(9) Uani 1 d . . .
H1A H -0.0043 0.6273 0.3656 0.044 Uiso 1 calc . . R
H1B H 0.0449 0.6355 0.3514 0.044 Uiso 1 calc . . R
C2 C 0.02813(12) 0.4960(2) 0.38018(12) 0.0296(8) Uani 1 d . . .
C3 C -0.00232(13) 0.4570(3) 0.41470(13) 0.0300(8) Uani 1 d . . .
H3 H -0.0286 0.4904 0.4187 0.036 Uiso 1 calc . . R
C4 C 0.00533(12) 0.3689(3) 0.44374(12) 0.0298(8) Uani 1 d . . .
C5 C 0.04388(12) 0.3211(2) 0.44015(12) 0.0276(7) Uani 1 d . . .
C6 C 0.07503(12) 0.3612(3) 0.40642(13) 0.0302(8) Uani 1 d . . .
H6 H 0.1019 0.3295 0.4040 0.036 Uiso 1 calc . . R
C7 C 0.06706(12) 0.4471(3) 0.37632(13) 0.0306(8) Uani 1 d . . .
C8 C 0.13064(15) 0.4352(3) 0.32153(16) 0.0459(10) Uani 1 d . . .
H8A H 0.1390 0.3830 0.3479 0.055 Uiso 1 calc . . R
H8B H 0.1553 0.4794 0.3158 0.055 Uiso 1 calc . . R
C9 C 0.1194(2) 0.3872(4) 0.26984(17) 0.0632(14) Uani 1 d . . .
H9A H 0.1087 0.4394 0.2449 0.076 Uiso 1 calc . . R
H9B H 0.1456 0.3596 0.2537 0.076 Uiso 1 calc . . R
C10 C 0.1080(2) 0.2158(4) 0.2869(2) 0.0802(18) Uani 1 d . . .
H10A H 0.1300 0.1974 0.2609 0.120 Uiso 1 calc . . GR
H10B H 0.0856 0.1651 0.2865 0.120 Uiso 1 calc . . GR
H10C H 0.1203 0.2199 0.3234 0.120 Uiso 1 calc . . GR
C11 C -0.06669(13) 0.3604(3) 0.47817(15) 0.0375(9) Uani 1 d . . .
H11A H -0.0784 0.3612 0.4409 0.045 Uiso 1 calc . . R
H11B H -0.0681 0.4290 0.4931 0.045 Uiso 1 calc . . R
C12 C -0.09104(15) 0.2893(3) 0.51321(16) 0.0464(10) Uani 1 d . . .
H12A H -0.0757 0.2804 0.5479 0.056 Uiso 1 calc . . R
H12B H -0.1190 0.3190 0.5215 0.056 Uiso 1 calc . . R
C13 C -0.13254(16) 0.1921(4) 0.4535(2) 0.0646(13) Uani 1 d . . .
H13A H -0.1291 0.2442 0.4259 0.097 Uiso 1 calc . . GR
H13B H -0.1584 0.2047 0.4742 0.097 Uiso 1 calc . . GR
H13C H -0.1345 0.1267 0.4358 0.097 Uiso 1 calc . . GR
C14 C 0.05248(12) 0.2250(3) 0.47097(13) 0.0311(8) Uani 1 d . . .
H14A H 0.0313 0.2174 0.5002 0.037 Uiso 1 calc . . R
H14B H 0.0809 0.2286 0.4879 0.037 Uiso 1 calc . . R
C15 C 0.05041(11) 0.1344(2) 0.43372(12) 0.0257(7) Uani 1 d . . .
C16 C 0.01206(12) 0.0908(3) 0.42059(13) 0.0297(8) Uani 1 d . . .
H16 H -0.0133 0.1200 0.4338 0.036 Uiso 1 calc . . R
C17 C 0.00959(12) 0.0051(3) 0.38855(13) 0.0301(8) Uani 1 d . . .
C18 C 0.04687(12) -0.0397(2) 0.36990(12) 0.0271(7) Uani 1 d . . .
C19 C 0.08560(12) 0.0060(2) 0.38162(13) 0.0279(7) Uani 1 d . . .
H19 H 0.1110 -0.0228 0.3683 0.033 Uiso 1 calc . . R
C20 C 0.08756(12) 0.0933(3) 0.41252(13) 0.0289(8) Uani 1 d . . .
C21 C 0.16376(12) 0.1009(3) 0.40674(16) 0.0363(8) Uani 1 d . . .
H21A H 0.1633 0.0956 0.3667 0.044 Uiso 1 calc . . R
H21B H 0.1682 0.0334 0.4220 0.044 Uiso 1 calc . . R
C22 C 0.19856(13) 0.1696(3) 0.42455(16) 0.0424(9) Uani 1 d . . .
H22A H 0.1960 0.1839 0.4638 0.051 Uiso 1 calc . . R
H22B H 0.2264 0.1379 0.4181 0.051 Uiso 1 calc . . R
C23 C 0.2265(2) 0.3307(4) 0.4113(3) 0.0743(16) Uani 1 d . . .
H23A H 0.2226 0.3929 0.3910 0.111 Uiso 1 calc . . GR
H23B H 0.2548 0.3040 0.4043 0.111 Uiso 1 calc . . GR
H23C H 0.2234 0.3440 0.4502 0.111 Uiso 1 calc . . GR
C24 C -0.06533(12) -0.0043(3) 0.39774(15) 0.0348(8) Uani 1 d . . .
H24A H -0.0713 0.0630 0.3830 0.042 Uiso 1 calc . . R
H24B H -0.0621 0.0014 0.4375 0.042 Uiso 1 calc . . R
C25 C -0.10137(13) -0.0736(3) 0.38458(15) 0.0388(9) Uani 1 d . . .
H25A H -0.0919 -0.1437 0.3887 0.047 Uiso 1 calc . . R
H25B H -0.1248 -0.0620 0.4104 0.047 Uiso 1 calc . . R
C26 C -0.15238(15) -0.1155(4) 0.31898(19) 0.0577(12) Uani 1 d . . .
H26A H -0.1624 -0.0989 0.2825 0.087 Uiso 1 calc . . GR
H26B H -0.1746 -0.1007 0.3454 0.087 Uiso 1 calc . . GR
H26C H -0.1453 -0.1867 0.3207 0.087 Uiso 1 calc . . GR
C27 C 0.04545(12) -0.1396(2) 0.34091(13) 0.0308(8) Uani 1 d . . .
H27A H 0.0729 -0.1737 0.3465 0.037 Uiso 1 calc . . R
H27B H 0.0234 -0.1814 0.3581 0.037 Uiso 1 calc . . R
C28 C 0.03663(12) -0.1350(2) 0.28064(13) 0.0281(8) Uani 1 d . . .
C29 C -0.00281(12) -0.1582(2) 0.26001(14) 0.0298(8) Uani 1 d . . .
H29 H -0.0252 -0.1740 0.2842 0.036 Uiso 1 calc . . R
C30 C -0.01032(12) -0.1588(2) 0.20445(13) 0.0283(7) Uani 1 d . . .
C31 C 0.02210(12) -0.1365(2) 0.16779(13) 0.0279(8) Uani 1 d . . .
C32 C 0.06131(12) -0.1103(3) 0.18882(14) 0.0331(8) Uani 1 d . . .
H32 H 0.0835 -0.0924 0.1648 0.040 Uiso 1 calc . . R
C33 C 0.06886(12) -0.1099(3) 0.24480(14) 0.0327(8) Uani 1 d . . .
C34 C 0.14441(16) -0.0990(5) 0.23651(18) 0.0682(16) Uani 1 d . . .
H34A H 0.1483 -0.0379 0.2145 0.082 Uiso 1 calc . . R
H34B H 0.1408 -0.1559 0.2113 0.082 Uiso 1 calc . . R
C35 C 0.18214(19) -0.1153(5) 0.2691(2) 0.0730(15) Uani 1 d . . .
H35A H 0.1780 -0.1767 0.2909 0.088 Uiso 1 calc . . R
H35B H 0.2062 -0.1276 0.2444 0.088 Uiso 1 calc . . R
C36 C 0.2302(2) -0.0536(10) 0.3310(3) 0.147(5) Uani 1 d . . .
H36A H 0.2507 -0.0923 0.3098 0.221 Uiso 1 calc . . GR
H36B H 0.2246 -0.0882 0.3652 0.221 Uiso 1 calc . . GR
H36C H 0.2418 0.0128 0.3386 0.221 Uiso 1 calc . . GR
C37 C -0.08251(13) -0.2090(3) 0.21667(16) 0.0397(9) Uani 1 d . . .
H37A H -0.0884 -0.1547 0.2428 0.048 Uiso 1 calc . . R
H37B H -0.0744 -0.2696 0.2372 0.048 Uiso 1 calc . . R
C38 C -0.12068(14) -0.2293(3) 0.18314(18) 0.0465(10) Uani 1 d . . .
H38A H -0.1131 -0.2731 0.1523 0.056 Uiso 1 calc . . R
H38B H -0.1423 -0.2638 0.2052 0.056 Uiso 1 calc . . R
C39 C -0.17287(17) -0.1550(5) 0.1302(2) 0.0775(17) Uani 1 d . . .
H39A H -0.1808 -0.0926 0.1122 0.116 Uiso 1 calc . . GR
H39B H -0.1965 -0.1785 0.1525 0.116 Uiso 1 calc . . GR
H39C H -0.1661 -0.2057 0.1029 0.116 Uiso 1 calc . . GR
C40 C 0.01494(12) -0.1440(3) 0.10760(14) 0.0302(8) Uani 1 d . . .
H40A H -0.0089 -0.1906 0.1011 0.036 Uiso 1 calc . . R
H40B H 0.0405 -0.1739 0.0910 0.036 Uiso 1 calc . . R
C41 C 0.00540(12) -0.0469(3) 0.07869(13) 0.0297(8) Uani 1 d . . .
C42 C -0.03619(12) -0.0160(3) 0.07125(13) 0.0293(8) Uani 1 d . . .
H42 H -0.0585 -0.0548 0.0862 0.035 Uiso 1 calc . . R
C43 C -0.04605(12) 0.0705(3) 0.04256(14) 0.0306(8) Uani 1 d . . .
C44 C -0.01341(12) 0.1271(3) 0.01956(13) 0.0292(8) Uani 1 d . . .
C45 C 0.02797(13) 0.0969(3) 0.02766(13) 0.0314(8) Uani 1 d . . .
H45 H 0.0503 0.1351 0.0124 0.038 Uiso 1 calc . . R
C46 C 0.03765(12) 0.0118(3) 0.05773(13) 0.0292(8) Uani 1 d . . .
C47 C 0.11172(12) 0.0157(3) 0.03538(14) 0.0330(8) Uani 1 d . . .
H47A H 0.1168 0.0870 0.0437 0.040 Uiso 1 calc . . R
H47B H 0.1045 0.0097 -0.0036 0.040 Uiso 1 calc . . R
C48 C 0.15077(13) -0.0456(3) 0.04833(16) 0.0378(9) Uani 1 d . . .
H48A H 0.1445 -0.1174 0.0432 0.045 Uiso 1 calc . . R
H48B H 0.1739 -0.0270 0.0233 0.045 Uiso 1 calc . . R
C49 C 0.20155(14) -0.0806(3) 0.11466(19) 0.0479(10) Uani 1 d . . .
H49A H 0.2235 -0.0616 0.0887 0.072 Uiso 1 calc . . GR
H49B H 0.1965 -0.1527 0.1123 0.072 Uiso 1 calc . . GR
H49C H 0.2108 -0.0634 0.1514 0.072 Uiso 1 calc . . GR
C50 C -0.12038(13) 0.0435(3) 0.05280(18) 0.0433(9) Uani 1 d . . .
H50A H -0.1177 0.0315 0.0923 0.052 Uiso 1 calc . . R
H50B H -0.1194 -0.0220 0.0341 0.052 Uiso 1 calc . . R
C51 C -0.16171(15) 0.0946(3) 0.04086(18) 0.0482(10) Uani 1 d . . .
H51A H -0.1615 0.1215 0.0035 0.058 Uiso 1 calc . . R
H51B H -0.1853 0.0461 0.0438 0.058 Uiso 1 calc . . R
C52 C -0.20797(17) 0.2176(5) 0.0725(3) 0.0805(17) Uani 1 d . . .
H52A H -0.2093 0.2543 0.0382 0.121 Uiso 1 calc . . GR
H52B H -0.2127 0.2639 0.1027 0.121 Uiso 1 calc . . GR
H52C H -0.2298 0.1657 0.0729 0.121 Uiso 1 calc . . GR
C53 C -0.02328(13) 0.2196(3) -0.01477(13) 0.0331(8) Uani 1 d . . .
H53A H -0.0017 0.2264 -0.0436 0.040 Uiso 1 calc . . R
H53B H -0.0512 0.2111 -0.0325 0.040 Uiso 1 calc . . R
C54 C -0.02372(12) 0.3141(3) 0.01956(13) 0.0295(8) Uani 1 d . . .
C55 C -0.05987(12) 0.3425(2) 0.04655(13) 0.0281(7) Uani 1 d . . .
H55 H -0.0850 0.3043 0.0422 0.034 Uiso 1 calc . . R
C56 C -0.06036(12) 0.4266(3) 0.08022(13) 0.0310(8) Uani 1 d . . .
C57 C -0.02426(11) 0.4856(2) 0.08563(13) 0.0272(7) Uani 1 d . . .
C58 C 0.01211(12) 0.4574(3) 0.05757(13) 0.0306(8) Uani 1 d . . .
H58 H 0.0370 0.4968 0.0609 0.037 Uiso 1 calc . . R
C59 C 0.01277(12) 0.3734(3) 0.02513(12) 0.0288(8) Uani 1 d . . .
C60 C 0.08278(12) 0.4067(3) -0.00736(13) 0.0343(8) Uani 1 d . . .
H60A H 0.0948 0.4215 0.0289 0.041 Uiso 1 calc . . R
H60B H 0.0735 0.4703 -0.0241 0.041 Uiso 1 calc . . R
C61 C 0.11484(14) 0.3579(3) -0.04175(15) 0.0424(9) Uani 1 d . . .
H61A H 0.1012 0.3304 -0.0747 0.051 Uiso 1 calc . . R
H61B H 0.1363 0.4074 -0.0531 0.051 Uiso 1 calc . . R
C62 C 0.1622(2) 0.2204(5) -0.0443(3) 0.0821(18) Uani 1 d . . .
H62A H 0.1455 0.1765 -0.0678 0.123 Uiso 1 calc . . GR
H62B H 0.1802 0.1798 -0.0206 0.123 Uiso 1 calc . . GR
H62C H 0.1799 0.2641 -0.0666 0.123 Uiso 1 calc . . GR
C63 C -0.13561(13) 0.4247(4) 0.09398(17) 0.0459(10) Uani 1 d . . .
H63A H -0.1367 0.3515 0.0885 0.055 Uiso 1 calc . . R
H63B H -0.1428 0.4579 0.0593 0.055 Uiso 1 calc . . R
C64 C -0.16599(15) 0.4551(4) 0.13704(18) 0.0512(11) Uani 1 d . . .
H64A H -0.1605 0.5249 0.1483 0.061 Uiso 1 calc . . R
H64B H -0.1954 0.4506 0.1233 0.061 Uiso 1 calc . . R
C65 C -0.1901(2) 0.4004(6) 0.2220(2) 0.0837(19) Uani 1 d . . .
H65A H -0.2178 0.3792 0.2083 0.126 Uiso 1 calc . . GR
H65B H -0.1915 0.4706 0.2331 0.126 Uiso 1 calc . . GR
H65C H -0.1822 0.3591 0.2532 0.126 Uiso 1 calc . . GR
C66 C -0.02500(13) 0.5801(3) 0.11916(13) 0.0313(8) Uani 1 d . . .
H66A H -0.0540 0.6080 0.1179 0.038 Uiso 1 calc . . R
H66B H -0.0059 0.6295 0.1020 0.038 Uiso 1 calc . . R
C67 C -0.01200(12) 0.5684(2) 0.17831(14) 0.0302(8) Uani 1 d . . .
C68 C -0.04186(13) 0.5464(3) 0.21769(15) 0.0341(8) Uani 1 d . . .
H68 H -0.0697 0.5282 0.2070 0.041 Uiso 1 calc . . R
C69 C -0.03167(13) 0.5506(3) 0.27262(14) 0.0333(8) Uani 1 d . . .
C70 C 0.00962(13) 0.5755(2) 0.28912(14) 0.0321(8) Uani 1 d . . .
C71 C 0.03996(13) 0.5919(2) 0.24898(14) 0.0305(8) Uani 1 d . . .
H71 H 0.0683 0.6061 0.2593 0.037 Uiso 1 calc . . R
C72 C 0.02944(13) 0.5877(3) 0.19455(14) 0.0325(8) Uani 1 d . . .
C73 C 0.09924(13) 0.6405(3) 0.16688(15) 0.0368(8) Uani 1 d . . .
H73A H 0.1160 0.5869 0.1844 0.044 Uiso 1 calc . . R
H73B H 0.0968 0.6969 0.1927 0.044 Uiso 1 calc . . R
C74 C 0.12066(15) 0.6743(3) 0.11668(16) 0.0425(9) Uani 1 d . . .
H74A H 0.1026 0.7234 0.0976 0.051 Uiso 1 calc . . R
H74B H 0.1477 0.7074 0.1261 0.051 Uiso 1 calc . . R
C75 C 0.15410(17) 0.6175(4) 0.03742(19) 0.0553(12) Uani 1 d . . .
H75A H 0.1387 0.6642 0.0140 0.083 Uiso 1 calc . . GR
H75B H 0.1610 0.5569 0.0169 0.083 Uiso 1 calc . . GR
H75C H 0.1803 0.6490 0.0502 0.083 Uiso 1 calc . . GR
C76 C -0.10370(14) 0.5261(3) 0.30002(16) 0.0456(10) Uani 1 d . . .
H76A H -0.1087 0.4609 0.2822 0.055 Uiso 1 calc . . R
H76B H -0.1124 0.5799 0.2748 0.055 Uiso 1 calc . . R
C77 C -0.12867(15) 0.5328(3) 0.35172(17) 0.0496(11) Uani 1 d . . .
H77A H -0.1581 0.5106 0.3452 0.060 Uiso 1 calc . . R
H77B H -0.1160 0.4885 0.3795 0.060 Uiso 1 calc . . R
C78 C -0.1457(3) 0.6420(5) 0.4226(3) 0.111(3) Uani 1 d . . .
H78A H -0.1756 0.6222 0.4220 0.166 Uiso 1 calc . . GR
H78B H -0.1434 0.7117 0.4343 0.166 Uiso 1 calc . . GR
H78C H -0.1302 0.5990 0.4479 0.166 Uiso 1 calc . . GR
N1 N 0.17479(11) 0.3007(2) 0.11305(12) 0.0392(8) Uani 1 d . . .
N2 N -0.09965(13) 0.1299(3) 0.20922(14) 0.0516(9) Uani 1 d . . .
C05U C -0.07000(17) 0.0684(3) 0.2310(2) 0.0542(12) Uani 1 d . . .
H05U H -0.0784 0.0165 0.2549 0.065 Uiso 1 calc . . R
C79 C 0.16155(15) 0.2066(3) 0.12125(15) 0.0440(10) Uani 1 d . . .
H79 H 0.1807 0.1527 0.1163 0.053 Uiso 1 calc . . R
C80 C 0.12110(14) 0.1875(3) 0.13655(15) 0.0415(9) Uani 1 d . . .
H80 H 0.1124 0.1208 0.1434 0.050 Uiso 1 calc . . R
C81 C 0.09192(13) 0.2675(3) 0.14230(13) 0.0391(9) Uani 1 d . . .
C82 C 0.10740(15) 0.3635(3) 0.13332(14) 0.0417(10) Uani 1 d . . .
H82 H 0.0892 0.4195 0.1373 0.050 Uiso 1 calc . . R
C83 C 0.14812(14) 0.3776(3) 0.11903(14) 0.0388(9) Uani 1 d . . .
H83 H 0.1581 0.4436 0.1131 0.047 Uiso 1 calc . . R
C84 C 0.21861(16) 0.3198(4) 0.0944(2) 0.0588(12) Uani 1 d . . .
H84A H 0.2371 0.2658 0.1070 0.088 Uiso 1 calc . . GR
H84B H 0.2286 0.3836 0.1092 0.088 Uiso 1 calc . . GR
H84C H 0.2191 0.3225 0.0548 0.088 Uiso 1 calc . . GR
C85 C 0.04730(15) 0.2521(3) 0.15611(15) 0.0454(10) Uani 1 d . . .
H85 H 0.0290 0.3082 0.1533 0.054 Uiso 1 calc . . R
C86 C 0.03060(16) 0.1682(3) 0.17190(15) 0.0459(10) Uani 1 d . . .
H86 H 0.0484 0.1114 0.1753 0.055 Uiso 1 calc . . R
C87 C -0.01541(15) 0.1568(3) 0.18505(15) 0.0447(10) Uani 1 d . . .
C88 C -0.02841(17) 0.0803(3) 0.2190(2) 0.0578(12) Uani 1 d . . .
H88 H -0.0081 0.0358 0.2339 0.069 Uiso 1 calc . . R
C90 C -0.08745(19) 0.2079(5) 0.1772(2) 0.0795(18) Uani 1 d . . .
H90 H -0.1079 0.2535 0.1636 0.095 Uiso 1 calc . . R
C91 C -0.04555(18) 0.2200(5) 0.1646(2) 0.0721(16) Uani 1 d . . .
H91 H -0.0373 0.2731 0.1414 0.087 Uiso 1 calc . . R
C92 C -0.14493(19) 0.1151(6) 0.2216(3) 0.0822(17) Uani 1 d . . .
H92A H -0.1521 0.0442 0.2178 0.123 Uiso 1 calc . . GR
H92B H -0.1622 0.1546 0.1964 0.123 Uiso 1 calc . . GR
H92C H -0.1506 0.1368 0.2589 0.123 Uiso 1 calc . . GR
P1 P 0.27427(4) 0.08939(8) 0.00024(4) 0.0459(3) Uani 1 d . . .
F1 F 0.26799(10) 0.2037(2) -0.01425(14) 0.0798(9) Uani 1 d . . .
F2 F 0.23920(14) 0.0581(3) -0.04184(15) 0.1034(13) Uani 1 d . . .
F3 F 0.23771(12) 0.0992(2) 0.04353(14) 0.0812(10) Uani 1 d . . .
F4 F 0.28025(10) -0.0259(2) 0.01559(13) 0.0712(8) Uani 1 d . . .
F5 F 0.30667(13) 0.1212(3) 0.04624(16) 0.1010(12) Uani 1 d . . .
F6 F 0.31125(16) 0.0836(3) -0.04133(19) 0.1191(17) Uani 1 d . . .
P2 P 0.23004(5) 0.56508(15) 0.21666(6) 0.0786(5) Uani 1 d . . .
F7 F 0.1927(2) 0.6128(6) 0.2472(4) 0.223(4) Uani 1 d . . .
F8 F 0.20163(19) 0.4706(5) 0.20674(17) 0.159(3) Uani 1 d . . .
F9 F 0.2428(3) 0.5226(5) 0.2715(3) 0.236(5) Uani 1 d . . .
F10 F 0.25717(15) 0.6599(4) 0.2276(3) 0.146(2) Uani 1 d . . .
F11 F 0.2666(2) 0.5166(7) 0.1877(4) 0.243(5) Uani 1 d . . .
F12 F 0.2145(3) 0.6007(10) 0.1622(3) 0.279(6) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.381(4) . ?
O1 C8 1.423(5) . ?
O2 C9 1.362(7) . ?
O2 C10 1.460(7) . ?
O3 C4 1.382(4) . ?
O3 C11 1.433(5) . ?
O4 C12 1.435(5) . ?
O4 C13 1.409(6) . ?
O5 C20 1.376(4) . ?
O5 C21 1.430(5) . ?
O6 C22 1.414(5) . ?
O6 C23 1.434(6) . ?
O7 C17 1.374(4) . ?
O7 C24 1.418(5) . ?
O8 C25 1.412(5) . ?
O8 C26 1.413(5) . ?
O9 C33 1.385(5) . ?
O9 C34 1.391(5) . ?
O10 C35 1.284(8) . ?
O10 C36 1.406(8) . ?
O11 C30 1.383(4) . ?
O11 C37 1.421(5) . ?
O12 C38 1.409(5) . ?
O12 C39 1.414(6) . ?
O13 C46 1.373(4) . ?
O13 C47 1.428(4) . ?
O14 C48 1.412(5) . ?
O14 C49 1.418(5) . ?
O15 C43 1.370(5) . ?
O15 C50 1.423(5) . ?
O17 C59 1.381(4) . ?
O17 C60 1.421(5) . ?
O18 C61 1.418(5) . ?
O18 C62 1.426(6) . ?
O19 C56 1.376(4) . ?
O19 C63 1.424(5) . ?
O20 C64 1.421(6) . ?
O20 C65 1.377(6) . ?
O21 C72 1.385(5) . ?
O21 C73 1.427(5) . ?
O22 C74 1.409(5) . ?
O22 C75 1.416(5) . ?
O23 C69 1.377(5) . ?
O23 C76 1.419(5) . ?
O24 C77 1.402(6) . ?
O24 C78 1.408(7) . ?
O89 C51 1.401(5) . ?
O89 C52 1.422(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.523(5) . ?
C1 C70 1.516(5) . ?
C2 C3 1.389(5) . ?
C2 C7 1.397(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.398(5) . ?
C5 C14 1.519(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.471(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.499(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(5) . ?
C15 C16 1.383(5) . ?
C15 C20 1.400(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(5) . ?
C17 C18 1.401(5) . ?
C18 C19 1.398(5) . ?
C18 C27 1.517(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.498(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.503(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.514(5) . ?
C28 C29 1.381(5) . ?
C28 C33 1.392(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(5) . ?
C30 C31 1.401(5) . ?
C31 C32 1.387(5) . ?
C31 C40 1.505(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.454(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.486(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.512(5) . ?
C41 C42 1.390(5) . ?
C41 C46 1.388(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(5) . ?
C43 C44 1.401(5) . ?
C44 C45 1.383(5) . ?
C44 C53 1.532(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.515(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.503(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.522(5) . ?
C54 C55 1.378(5) . ?
C54 C59 1.406(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.398(5) . ?
C56 C57 1.394(5) . ?
C57 C58 1.396(5) . ?
C57 C66 1.511(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.476(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.490(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.523(5) . ?
C67 C68 1.388(5) . ?
C67 C72 1.393(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.394(5) . ?
C69 C70 1.406(6) . ?
C70 C71 1.398(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.484(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.505(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
N1 C79 1.342(5) . ?
N1 C83 1.338(5) . ?
N1 C84 1.482(6) . ?
N2 C05U 1.357(6) . ?
N2 C90 1.366(7) . ?
N2 C92 1.478(7) . ?
C05U H05U 0.9500 . ?
C05U C88 1.358(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.358(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.420(6) . ?
C81 C82 1.393(6) . ?
C81 C85 1.466(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.349(6) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C86 1.301(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.499(7) . ?
C87 C88 1.386(6) . ?
C87 C91 1.368(7) . ?
C88 H88 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.370(8) . ?
C91 H91 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
P1 F1 1.583(3) . ?
P1 F2 1.573(4) . ?
P1 F3 1.581(3) . ?
P1 F4 1.600(3) . ?
P1 F5 1.585(3) . ?
P1 F6 1.559(3) . ?
P2 F7 1.540(6) . ?
P2 F8 1.569(5) . ?
P2 F9 1.521(6) . ?
P2 F10 1.555(5) . ?
P2 F11 1.506(6) . ?
P2 F12 1.506(7) . ?

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
C7 O1 C8 120.1(3) . . ?
C9 O2 C10 113.5(4) . . ?
C4 O3 C11 119.7(3) . . ?
C13 O4 C12 112.2(3) . . ?
C20 O5 C21 118.8(3) . . ?
C22 O6 C23 111.4(4) . . ?
C17 O7 C24 117.1(3) . . ?
C25 O8 C26 112.6(3) . . ?
C33 O9 C34 119.8(3) . . ?
C35 O10 C36 117.7(7) . . ?
C30 O11 C37 117.5(3) . . ?
C38 O12 C39 110.8(4) . . ?
C46 O13 C47 118.5(3) . . ?
C48 O14 C49 111.3(3) . . ?
C43 O15 C50 117.7(3) . . ?
C59 O17 C60 117.6(3) . . ?
C61 O18 C62 113.1(4) . . ?
C56 O19 C63 118.3(3) . . ?
C65 O20 C64 114.2(4) . . ?
C72 O21 C73 118.5(3) . . ?
C74 O22 C75 112.7(3) . . ?
C69 O23 C76 118.2(3) . . ?
C77 O24 C78 113.0(4) . . ?
C51 O89 C52 111.8(4) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C70 C1 H1A 108.7 . . ?
C70 C1 H1B 108.7 . . ?
C70 C1 C2 114.3(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C7 118.5(3) . . ?
C7 C2 C1 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
O3 C4 C3 123.6(3) . . ?
C5 C4 O3 115.8(3) . . ?
C5 C4 C3 120.6(3) . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 C14 121.2(3) . . ?
C6 C5 C14 119.9(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
O1 C7 C2 116.0(3) . . ?
O1 C7 C6 123.3(3) . . ?
C6 C7 C2 120.6(3) . . ?
O1 C8 H8A 109.0 . . ?
O1 C8 H8B 109.0 . . ?
O1 C8 C9 113.1(4) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
O2 C9 C8 116.6(4) . . ?
O2 C9 H9A 108.1 . . ?
O2 C9 H9B 108.1 . . ?
C8 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 H11A 110.5 . . ?
O3 C11 H11B 110.5 . . ?
O3 C11 C12 106.3(3) . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
O4 C12 C11 113.4(3) . . ?
O4 C12 H12A 108.9 . . ?
O4 C12 H12B 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.3 . . ?
C5 C14 H14B 109.3 . . ?
C5 C14 C15 111.4(3) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 C20 118.8(3) . . ?
C20 C15 C14 120.3(3) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
O7 C17 C16 124.4(3) . . ?
O7 C17 C18 116.0(3) . . ?
C16 C17 C18 119.5(3) . . ?
C17 C18 C27 120.6(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C27 120.6(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
O5 C20 C15 116.2(3) . . ?
O5 C20 C19 123.9(3) . . ?
C19 C20 C15 119.8(3) . . ?
O5 C21 H21A 110.1 . . ?
O5 C21 H21B 110.1 . . ?
O5 C21 C22 107.8(3) . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
O6 C22 C21 108.3(3) . . ?
O6 C22 H22A 110.0 . . ?
O6 C22 H22B 110.0 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C24 H24A 109.8 . . ?
O7 C24 H24B 109.8 . . ?
O7 C24 C25 109.4(3) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
O8 C25 C24 111.0(3) . . ?
O8 C25 H25A 109.4 . . ?
O8 C25 H25B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C27 H27A 108.4 . . ?
C18 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 C18 115.6(3) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 C33 118.8(3) . . ?
C33 C28 C27 120.1(3) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
O11 C30 C29 123.8(3) . . ?
O11 C30 C31 115.4(3) . . ?
C29 C30 C31 120.8(3) . . ?
C30 C31 C40 121.0(3) . . ?
C32 C31 C30 117.8(3) . . ?
C32 C31 C40 121.2(3) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.3(3) . . ?
C33 C32 H32 119.3 . . ?
O9 C33 C28 116.5(3) . . ?
O9 C33 C32 123.3(3) . . ?
C28 C33 C32 120.1(3) . . ?
O9 C34 H34A 109.0 . . ?
O9 C34 H34B 109.0 . . ?
O9 C34 C35 112.9(4) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
O10 C35 C34 115.9(6) . . ?
O10 C35 H35A 108.3 . . ?
O10 C35 H35B 108.3 . . ?
C34 C35 H35A 108.3 . . ?
C34 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
O10 C36 H36A 109.5 . . ?
O10 C36 H36B 109.5 . . ?
O10 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O11 C37 H37A 110.1 . . ?
O11 C37 H37B 110.1 . . ?
O11 C37 C38 108.0(3) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
O12 C38 C37 109.3(3) . . ?
O12 C38 H38A 109.8 . . ?
O12 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
O12 C39 H39A 109.5 . . ?
O12 C39 H39B 109.5 . . ?
O12 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 108.3 . . ?
C31 C40 H40B 108.3 . . ?
C31 C40 C41 115.9(3) . . ?
H40A C40 H40B 107.4 . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
C42 C41 C40 120.4(3) . . ?
C46 C41 C40 121.1(3) . . ?
C46 C41 C42 118.5(3) . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.7(3) . . ?
C43 C42 H42 119.1 . . ?
O15 C43 C42 123.9(3) . . ?
O15 C43 C44 116.6(3) . . ?
C42 C43 C44 119.5(3) . . ?
C43 C44 C53 120.8(3) . . ?
C45 C44 C43 118.7(3) . . ?
C45 C44 C53 120.5(3) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.5(3) . . ?
C46 C45 H45 119.3 . . ?
O13 C46 C41 115.3(3) . . ?
O13 C46 C45 124.6(3) . . ?
C41 C46 C45 120.1(3) . . ?
O13 C47 H47A 110.2 . . ?
O13 C47 H47B 110.2 . . ?
O13 C47 C48 107.5(3) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
O14 C48 C47 110.1(3) . . ?
O14 C48 H48A 109.6 . . ?
O14 C48 H48B 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.2 . . ?
O14 C49 H49A 109.5 . . ?
O14 C49 H49B 109.5 . . ?
O14 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O15 C50 H50A 109.8 . . ?
O15 C50 H50B 109.8 . . ?
O15 C50 C51 109.3(3) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
O89 C51 C50 108.9(4) . . ?
O89 C51 H51A 109.9 . . ?
O89 C51 H51B 109.9 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O89 C52 H52A 109.5 . . ?
O89 C52 H52B 109.5 . . ?
O89 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C44 C53 H53A 109.3 . . ?
C44 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 C44 111.4(3) . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 C59 118.6(3) . . ?
C59 C54 C53 121.0(3) . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.3(3) . . ?
C56 C55 H55 119.3 . . ?
O19 C56 C55 123.8(3) . . ?
O19 C56 C57 115.9(3) . . ?
C57 C56 C55 120.2(3) . . ?
C56 C57 C58 118.3(3) . . ?
C56 C57 C66 120.8(3) . . ?
C58 C57 C66 120.8(3) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.5(3) . . ?
C59 C58 H58 119.3 . . ?
O17 C59 C54 115.5(3) . . ?
C58 C59 O17 124.3(3) . . ?
C58 C59 C54 120.2(3) . . ?
O17 C60 H60A 110.2 . . ?
O17 C60 H60B 110.2 . . ?
O17 C60 C61 107.7(3) . . ?
H60A C60 H60B 108.5 . . ?
C61 C60 H60A 110.2 . . ?
C61 C60 H60B 110.2 . . ?
O18 C61 C60 109.3(3) . . ?
O18 C61 H61A 109.8 . . ?
O18 C61 H61B 109.8 . . ?
C60 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
O18 C62 H62A 109.5 . . ?
O18 C62 H62B 109.5 . . ?
O18 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O19 C63 H63A 110.2 . . ?
O19 C63 H63B 110.2 . . ?
O19 C63 C64 107.4(4) . . ?
H63A C63 H63B 108.5 . . ?
C64 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
O20 C64 C63 107.8(4) . . ?
O20 C64 H64A 110.2 . . ?
O20 C64 H64B 110.2 . . ?
C63 C64 H64A 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
O20 C65 H65A 109.5 . . ?
O20 C65 H65B 109.5 . . ?
O20 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C57 C66 H66A 108.3 . . ?
C57 C66 H66B 108.3 . . ?
C57 C66 C67 115.7(3) . . ?
H66A C66 H66B 107.4 . . ?
C67 C66 H66A 108.3 . . ?
C67 C66 H66B 108.3 . . ?
C68 C67 C66 120.7(4) . . ?
C68 C67 C72 118.6(3) . . ?
C72 C67 C66 120.5(3) . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.1(4) . . ?
C69 C68 H68 119.4 . . ?
O23 C69 C68 124.2(4) . . ?
O23 C69 C70 115.5(3) . . ?
C68 C69 C70 120.2(3) . . ?
C69 C70 C1 120.4(3) . . ?
C71 C70 C1 121.4(4) . . ?
C71 C70 C69 118.0(3) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.2(4) . . ?
C72 C71 H71 119.4 . . ?
O21 C72 C67 115.8(3) . . ?
C71 C72 O21 123.6(4) . . ?
C71 C72 C67 120.7(3) . . ?
O21 C73 H73A 109.9 . . ?
O21 C73 H73B 109.9 . . ?
O21 C73 C74 108.9(3) . . ?
H73A C73 H73B 108.3 . . ?
C74 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
O22 C74 C73 110.2(3) . . ?
O22 C74 H74A 109.6 . . ?
O22 C74 H74B 109.6 . . ?
C73 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
O22 C75 H75A 109.5 . . ?
O22 C75 H75B 109.5 . . ?
O22 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O23 C76 H76A 110.2 . . ?
O23 C76 H76B 110.2 . . ?
O23 C76 C77 107.4(4) . . ?
H76A C76 H76B 108.5 . . ?
C77 C76 H76A 110.2 . . ?
C77 C76 H76B 110.2 . . ?
O24 C77 C76 109.5(3) . . ?
O24 C77 H77A 109.8 . . ?
O24 C77 H77B 109.8 . . ?
C76 C77 H77A 109.8 . . ?
C76 C77 H77B 109.8 . . ?
H77A C77 H77B 108.2 . . ?
O24 C78 H78A 109.5 . . ?
O24 C78 H78B 109.5 . . ?
O24 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 N1 C84 120.0(4) . . ?
C83 N1 C79 120.5(4) . . ?
C83 N1 C84 119.4(4) . . ?
C05U N2 C90 119.8(4) . . ?
C05U N2 C92 120.4(4) . . ?
C90 N2 C92 119.8(5) . . ?
N2 C05U H05U 119.7 . . ?
N2 C05U C88 120.7(4) . . ?
C88 C05U H05U 119.7 . . ?
N1 C79 H79 119.6 . . ?
N1 C79 C80 120.8(4) . . ?
C80 C79 H79 119.6 . . ?
C79 C80 H80 120.1 . . ?
C79 C80 C81 119.9(4) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 C85 122.9(4) . . ?
C82 C81 C80 116.8(4) . . ?
C82 C81 C85 120.3(4) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.4(4) . . ?
C83 C82 H82 119.8 . . ?
N1 C83 C82 121.6(4) . . ?
N1 C83 H83 119.2 . . ?
C82 C83 H83 119.2 . . ?
N1 C84 H84A 109.5 . . ?
N1 C84 H84B 109.5 . . ?
N1 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C81 C85 H85 117.2 . . ?
C86 C85 C81 125.6(4) . . ?
C86 C85 H85 117.2 . . ?
C85 C86 H86 118.4 . . ?
C85 C86 C87 123.2(4) . . ?
C87 C86 H86 118.4 . . ?
C88 C87 C86 119.7(4) . . ?
C91 C87 C86 122.2(4) . . ?
C91 C87 C88 118.1(5) . . ?
C05U C88 C87 120.5(5) . . ?
C05U C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
N2 C90 H90 120.2 . . ?
N2 C90 C91 119.7(5) . . ?
C91 C90 H90 120.2 . . ?
C87 C91 C90 121.1(5) . . ?
C87 C91 H91 119.5 . . ?
C90 C91 H91 119.5 . . ?
N2 C92 H92A 109.5 . . ?
N2 C92 H92B 109.5 . . ?
N2 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F1 P1 F4 179.2(2) . . ?
F1 P1 F5 89.0(2) . . ?
F2 P1 F1 91.2(2) . . ?
F2 P1 F3 87.3(2) . . ?
F2 P1 F4 89.0(2) . . ?
F2 P1 F5 175.3(2) . . ?
F3 P1 F1 88.91(17) . . ?
F3 P1 F4 90.35(16) . . ?
F3 P1 F5 88.0(2) . . ?
F5 P1 F4 90.8(2) . . ?
F6 P1 F1 89.62(19) . . ?
F6 P1 F2 94.6(3) . . ?
F6 P1 F3 177.6(2) . . ?
F6 P1 F4 91.11(19) . . ?
F6 P1 F5 90.0(3) . . ?
F7 P2 F8 88.4(4) . . ?
F7 P2 F10 90.0(3) . . ?
F9 P2 F7 85.5(6) . . ?
F9 P2 F8 89.3(3) . . ?
F9 P2 F10 90.3(4) . . ?
F10 P2 F8 178.3(3) . . ?
F11 P2 F7 178.7(7) . . ?
F11 P2 F8 91.1(4) . . ?
F11 P2 F9 93.4(7) . . ?
F11 P2 F10 90.6(3) . . ?
F11 P2 F12 87.9(7) . . ?
F12 P2 F7 93.2(7) . . ?
F12 P2 F8 86.0(5) . . ?
F12 P2 F9 175.2(5) . . ?
F12 P2 F10 94.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C8 C9 O2 -68.2(5) . . . . ?
O3 C4 C5 C6 -179.9(3) . . . . ?
O3 C4 C5 C14 1.6(4) . . . . ?
O3 C11 C12 O4 -71.6(4) . . . . ?
O5 C21 C22 O6 -70.1(4) . . . . ?
O7 C17 C18 C19 178.7(3) . . . . ?
O7 C17 C18 C27 -5.5(4) . . . . ?
O7 C24 C25 O8 -79.2(4) . . . . ?
O9 C34 C35 O10 -63.0(8) . . . . ?
O11 C30 C31 C32 177.4(3) . . . . ?
O11 C30 C31 C40 -4.5(4) . . . . ?
O11 C37 C38 O12 -72.3(4) . . . . ?
O13 C47 C48 O14 -66.2(4) . . . . ?
O15 C43 C44 C45 178.3(3) . . . . ?
O15 C43 C44 C53 -2.8(5) . . . . ?
O15 C50 C51 O89 -75.0(4) . . . . ?
O17 C60 C61 O18 -72.7(4) . . . . ?
O19 C56 C57 C58 176.0(3) . . . . ?
O19 C56 C57 C66 -6.5(5) . . . . ?
O19 C63 C64 O20 -72.8(5) . . . . ?
O21 C73 C74 O22 -66.3(4) . . . . ?
O23 C69 C70 C1 -4.0(5) . . . . ?
O23 C69 C70 C71 -179.3(3) . . . . ?
O23 C76 C77 O24 72.4(5) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C1 C2 C7 O1 1.8(4) . . . . ?
C1 C2 C7 C6 178.2(3) . . . . ?
C1 C70 C71 C72 -172.8(3) . . . . ?
C2 C1 C70 C69 82.9(4) . . . . ?
C2 C1 C70 C71 -101.9(4) . . . . ?
C2 C3 C4 O3 -178.7(3) . . . . ?
C2 C3 C4 C5 2.4(5) . . . . ?
C3 C2 C7 O1 -176.3(3) . . . . ?
C3 C2 C7 C6 0.0(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C3 C4 C5 C14 -179.4(3) . . . . ?
C4 O3 C11 C12 172.5(3) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C4 C5 C14 C15 103.2(4) . . . . ?
C5 C6 C7 O1 177.5(3) . . . . ?
C5 C6 C7 C2 1.4(5) . . . . ?
C5 C14 C15 C16 -82.6(4) . . . . ?
C5 C14 C15 C20 98.0(4) . . . . ?
C6 C5 C14 C15 -75.2(4) . . . . ?
C7 O1 C8 C9 86.4(4) . . . . ?
C7 C2 C3 C4 -1.9(5) . . . . ?
C8 O1 C7 C2 -157.4(3) . . . . ?
C8 O1 C7 C6 26.3(5) . . . . ?
C10 O2 C9 C8 -82.9(5) . . . . ?
C11 O3 C4 C3 10.3(5) . . . . ?
C11 O3 C4 C5 -170.8(3) . . . . ?
C13 O4 C12 C11 -83.6(5) . . . . ?
C14 C5 C6 C7 177.5(3) . . . . ?
C14 C15 C16 C17 -177.0(3) . . . . ?
C14 C15 C20 O5 -2.4(4) . . . . ?
C14 C15 C20 C19 175.4(3) . . . . ?
C15 C16 C17 O7 179.1(3) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
C16 C15 C20 O5 178.2(3) . . . . ?
C16 C15 C20 C19 -4.0(5) . . . . ?
C16 C17 C18 C19 -3.4(5) . . . . ?
C16 C17 C18 C27 172.5(3) . . . . ?
C17 O7 C24 C25 -172.1(3) . . . . ?
C17 C18 C19 C20 1.7(5) . . . . ?
C17 C18 C27 C28 85.0(4) . . . . ?
C18 C19 C20 O5 179.6(3) . . . . ?
C18 C19 C20 C15 2.0(5) . . . . ?
C18 C27 C28 C29 -103.0(4) . . . . ?
C18 C27 C28 C33 78.8(4) . . . . ?
C19 C18 C27 C28 -99.2(4) . . . . ?
C20 O5 C21 C22 177.5(3) . . . . ?
C20 C15 C16 C17 2.4(5) . . . . ?
C21 O5 C20 C15 177.9(3) . . . . ?
C21 O5 C20 C19 0.3(5) . . . . ?
C23 O6 C22 C21 177.2(4) . . . . ?
C24 O7 C17 C16 -4.1(5) . . . . ?
C24 O7 C17 C18 173.7(3) . . . . ?
C26 O8 C25 C24 -174.6(4) . . . . ?
C27 C18 C19 C20 -174.1(3) . . . . ?
C27 C28 C29 C30 -176.7(3) . . . . ?
C27 C28 C33 O9 -0.8(5) . . . . ?
C27 C28 C33 C32 176.8(3) . . . . ?
C28 C29 C30 O11 -179.3(3) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C29 C28 C33 O9 -179.0(3) . . . . ?
C29 C28 C33 C32 -1.3(5) . . . . ?
C29 C30 C31 C32 -2.3(5) . . . . ?
C29 C30 C31 C40 175.7(3) . . . . ?
C30 O11 C37 C38 -179.4(3) . . . . ?
C30 C31 C32 C33 2.4(5) . . . . ?
C30 C31 C40 C41 98.8(4) . . . . ?
C31 C32 C33 O9 176.9(3) . . . . ?
C31 C32 C33 C28 -0.6(5) . . . . ?
C31 C40 C41 C42 -92.1(4) . . . . ?
C31 C40 C41 C46 89.6(4) . . . . ?
C32 C31 C40 C41 -83.3(4) . . . . ?
C33 O9 C34 C35 -156.1(5) . . . . ?
C33 C28 C29 C30 1.4(5) . . . . ?
C34 O9 C33 C28 156.6(4) . . . . ?
C34 O9 C33 C32 -21.0(6) . . . . ?
C36 O10 C35 C34 -175.7(8) . . . . ?
C37 O11 C30 C29 -3.7(5) . . . . ?
C37 O11 C30 C31 176.6(3) . . . . ?
C39 O12 C38 C37 178.4(4) . . . . ?
C40 C31 C32 C33 -175.6(3) . . . . ?
C40 C41 C42 C43 -176.8(3) . . . . ?
C40 C41 C46 O13 -3.4(5) . . . . ?
C40 C41 C46 C45 175.0(3) . . . . ?
C41 C42 C43 O15 -179.2(3) . . . . ?
C41 C42 C43 C44 1.2(5) . . . . ?
C42 C41 C46 O13 178.4(3) . . . . ?
C42 C41 C46 C45 -3.2(5) . . . . ?
C42 C43 C44 C45 -2.1(5) . . . . ?
C42 C43 C44 C53 176.8(3) . . . . ?
C43 O15 C50 C51 179.5(3) . . . . ?
C43 C44 C45 C46 0.3(5) . . . . ?
C43 C44 C53 C54 92.1(4) . . . . ?
C44 C45 C46 O13 -179.3(3) . . . . ?
C44 C45 C46 C41 2.4(5) . . . . ?
C44 C53 C54 C55 -85.6(4) . . . . ?
C44 C53 C54 C59 93.5(4) . . . . ?
C45 C44 C53 C54 -89.1(4) . . . . ?
C46 O13 C47 C48 -170.7(3) . . . . ?
C46 C41 C42 C43 1.4(5) . . . . ?
C47 O13 C46 C41 162.0(3) . . . . ?
C47 O13 C46 C45 -16.4(5) . . . . ?
C49 O14 C48 C47 -176.7(3) . . . . ?
C50 O15 C43 C42 -5.8(5) . . . . ?
C50 O15 C43 C44 173.8(3) . . . . ?
C52 O89 C51 C50 -174.0(4) . . . . ?
C53 C44 C45 C46 -178.6(3) . . . . ?
C53 C54 C55 C56 177.1(3) . . . . ?
C53 C54 C59 O17 0.3(5) . . . . ?
C53 C54 C59 C58 -178.3(3) . . . . ?
C54 C55 C56 O19 -174.7(3) . . . . ?
C54 C55 C56 C57 2.2(5) . . . . ?
C55 C54 C59 O17 179.4(3) . . . . ?
C55 C54 C59 C58 0.8(5) . . . . ?
C55 C56 C57 C58 -1.2(5) . . . . ?
C55 C56 C57 C66 176.3(3) . . . . ?
C56 O19 C63 C64 174.8(3) . . . . ?
C56 C57 C58 C59 0.1(5) . . . . ?
C56 C57 C66 C67 92.2(4) . . . . ?
C57 C58 C59 O17 -178.3(3) . . . . ?
C57 C58 C59 C54 0.2(5) . . . . ?
C57 C66 C67 C68 -89.7(4) . . . . ?
C57 C66 C67 C72 95.7(4) . . . . ?
C58 C57 C66 C67 -90.4(4) . . . . ?
C59 O17 C60 C61 -175.7(3) . . . . ?
C59 C54 C55 C56 -2.0(5) . . . . ?
C60 O17 C59 C54 167.5(3) . . . . ?
C60 O17 C59 C58 -14.0(5) . . . . ?
C62 O18 C61 C60 172.6(4) . . . . ?
C63 O19 C56 C55 -26.7(5) . . . . ?
C63 O19 C56 C57 156.2(3) . . . . ?
C65 O20 C64 C63 -172.0(5) . . . . ?
C66 C57 C58 C59 -177.5(3) . . . . ?
C66 C67 C68 C69 -170.1(3) . . . . ?
C66 C67 C72 O21 -8.4(5) . . . . ?
C66 C67 C72 C71 170.3(3) . . . . ?
C67 C68 C69 O23 175.4(3) . . . . ?
C67 C68 C69 C70 -1.3(5) . . . . ?
C68 C67 C72 O21 176.8(3) . . . . ?
C68 C67 C72 C71 -4.5(5) . . . . ?
C68 C69 C70 C1 173.0(3) . . . . ?
C68 C69 C70 C71 -2.4(5) . . . . ?
C69 O23 C76 C77 -168.6(3) . . . . ?
C69 C70 C71 C72 2.5(5) . . . . ?
C70 C1 C2 C3 -103.7(4) . . . . ?
C70 C1 C2 C7 78.1(5) . . . . ?
C70 C71 C72 O21 179.5(3) . . . . ?
C70 C71 C72 C67 0.9(5) . . . . ?
C72 O21 C73 C74 -167.1(3) . . . . ?
C72 C67 C68 C69 4.7(5) . . . . ?
C73 O21 C72 C67 169.7(3) . . . . ?
C73 O21 C72 C71 -9.0(5) . . . . ?
C75 O22 C74 C73 -171.8(4) . . . . ?
C76 O23 C69 C68 -6.2(5) . . . . ?
C76 O23 C69 C70 170.7(3) . . . . ?
C78 O24 C77 C76 -171.0(6) . . . . ?
N1 C79 C80 C81 2.1(6) . . . . ?
N2 C05U C88 C87 1.3(7) . . . . ?
N2 C90 C91 C87 -2.0(9) . . . . ?
C05U N2 C90 C91 3.8(8) . . . . ?
C79 N1 C83 C82 -0.1(5) . . . . ?
C79 C80 C81 C82 -2.1(5) . . . . ?
C79 C80 C81 C85 177.0(3) . . . . ?
C80 C81 C82 C83 1.0(5) . . . . ?
C80 C81 C85 C86 10.2(6) . . . . ?
C81 C82 C83 N1 0.0(5) . . . . ?
C81 C85 C86 C87 -179.5(3) . . . . ?
C82 C81 C85 C86 -170.9(4) . . . . ?
C83 N1 C79 C80 -1.0(5) . . . . ?
C84 N1 C79 C80 -177.8(4) . . . . ?
C84 N1 C83 C82 176.8(3) . . . . ?
C85 C81 C82 C83 -178.0(3) . . . . ?
C85 C86 C87 C88 -156.9(4) . . . . ?
C85 C86 C87 C91 23.0(6) . . . . ?
C86 C87 C88 C05U -179.5(4) . . . . ?
C86 C87 C91 C90 179.9(5) . . . . ?
C88 C87 C91 C90 -0.2(8) . . . . ?
C90 N2 C05U C88 -3.5(7) . . . . ?
C91 C87 C88 C05U 0.6(7) . . . . ?
C92 N2 C05U C88 178.8(5) . . . . ?
C92 N2 C90 C91 -178.4(5) . . . . ?

_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.840 0.184 0.369 210 27 ' '
2 0.840 -0.184 0.869 210 27 ' '
3 0.254 0.191 0.247 115 12 ' '
4 0.340 0.316 0.869 210 27 ' '
5 0.634 0.200 0.324 18 1 ' '
6 0.754 0.309 0.747 115 12 ' '
7 0.134 0.300 0.824 18 1 ' '
8 0.340 0.684 0.369 210 27 ' '
9 0.754 0.691 0.247 115 12 ' '
10 0.134 0.700 0.324 18 1 ' '
11 0.254 0.809 0.747 115 12 ' '
12 0.634 0.800 0.824 18 1 ' '

