# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_n2757
_audit_creation_date             2013-05-21
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C34 H35 N3 O6), C33 H56 N2, 2(F6 P), 0.5(C6 H14 O), C2 H3 N'
_chemical_formula_sum            'C106 H136 F12 N9 O12.50 P2'
_chemical_formula_weight         2026.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.542(2)
_cell_length_b                   23.791(3)
_cell_length_c                   24.599(2)
_cell_angle_alpha                91.402(10)
_cell_angle_beta                 95.326(7)
_cell_angle_gamma                115.533(8)
_cell_volume                     10773(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3189
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.02
_cell_measurement_theta_min      2.39
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1150 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.7645.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4292
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.011
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.2536
_diffrn_reflns_Laue_measured_fraction_full 0.516
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44374
_diffrn_reflns_point_group_measured_fraction_full 0.516
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         1.81
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.516
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6275
_reflns_number_total             20131
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2635
_refine_ls_number_reflns         20131
_refine_ls_number_restraints     2733
_refine_ls_R_factor_all          0.2874
_refine_ls_R_factor_gt           0.1475
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1839P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3687
_refine_ls_wR_factor_ref         0.4305
_refine_special_details          
'Similar distance restraints were imposed on the disordered sites. C15, C22, C89a and C101 were restrained esd (0.01) that its Uij components approximate to isotropic. Globally rigid bond restraints (esd 0.01) were imposed on the displacement parameters as well as restraints on similar amplitudes (esd 0.05) separated by less than 1.7 Ang. '
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1A-C16A \\sim N2A-C19A
 with sigma of 0.02
 C17A-C16A \\sim C17A-C18A
 with sigma of 0.02
 C55B-C54A \\sim C55A-C54A \\sim C57A-C56A \\sim C57A-C56B
 with sigma of 0.02
 O3A-C55A \\sim O3B-C55B \\sim O3B-C56B \\sim O3A-C56A \\sim O4A-C57A \\sim O4A-C58A \\sim O2A-C54A ~
 O2A-C53A
 with sigma of 0.02
 O8A-C86A \\sim O8A-C87A \\sim O9A-C88A \\sim O9A-C89A \\sim O10A-C90A \\sim O10A-C91A \\sim O11A-C92A
 \\sim O11A-C93A \\sim O12A-C94A \\sim O12A-C95A
 with sigma of 0.02
 C88A-C87A \\sim C90A-C89A \\sim C92A-C91A \\sim C94A-C93A
 with sigma of 0.02
 O5B-C59A \\sim O5A-C59A \\sim O5A-C60A \\sim O5B-C60B \\sim O6A-C61A \\sim O6A-C61B
 with sigma of 0.02
 C61B-C60B \\sim C61A-C60A
 with sigma of 0.02
 C63A-C62A \\sim C64A-C63A \\sim C65A-C64A \\sim C66A-C65A \\sim C67A-C66A \\sim C67A-C62A
 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C22) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C89A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H54C)=Sof(H54D)=Sof(H57C)=Sof(H57D)=Sof(C56B)=Sof(H56C)=Sof(H56D)=
 Sof(O3B)=Sof(C55B)=Sof(H55C)=Sof(H55D)=1-FVAR(1)
 Sof(O3A)=Sof(H54A)=Sof(H54B)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(C56A)=
 Sof(H56A)=Sof(H56B)=Sof(H57A)=Sof(H57B)=FVAR(1)
 Sof(H59C)=Sof(H59D)=Sof(C61B)=Sof(H61C)=Sof(H61D)=Sof(C60B)=Sof(H60C)=
 Sof(H60D)=Sof(O5B)=1-FVAR(2)
 Sof(O5A)=Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=
 Sof(H61A)=Sof(H61B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C102(H102), C105(H105)
6.b Secondary CH2 refined with riding coordinates:
 C54(H54E,H54F), C55(H55E,H55F), C56(H56E,H56F), C57(H57E,H57F), C58(H58C,
 H58D), C59(H59E,H59F), C60(H60E,H60F), C61(H61E,H61F), C54A(H54A,H54B),
 C54A(H54C,H54D), C55A(H55A,H55B), C56A(H56A,H56B), C57A(H57A,H57B), C57A(H57C,
 H57D), C58A(H58A,H58B), C59A(H59A,H59B), C59A(H59C,H59D), C60A(H60A,H60B),
 C61A(H61A,H61B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,
 H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C87A(H87A,H87B), C88A(H88C,H88D), C89A(H89C,H89D), C90A(H90C,H90D), C91A(H91C,
 H91D), C92A(H92C,H92D), C93A(H93C,H93D), C94A(H94C,H94D), N1(H1A,H1B), N2(H2A,
 H2B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1A(H1AA,
 H1AB), N1A(H1AC,H1AD), N2A(H2AA,H2AB), C15A(H15D,H15E), C16A(H16C,H16D),
 C17A(H17C,H17D), C18A(H18C,H18D), C19A(H19C,H19D), C56B(H56C,H56D), C55B(H55C,
 H55D), C61B(H61C,H61D), C60B(H60C,H60D)
6.c Me refined with riding coordinates:
 C8A(H8AA,H8AB,H8AC), C10A(H10D,H10E,H10F), C103(H10G,H10H,H10I)
6.d Aromatic/amide H refined with riding coordinates:
 C34(H34), C36(H36), C38(H38), C41(H41), C42(H42), C44(H44), C45(H45),
 C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C63(H63), C64(H64), C65(H65),
  C66(H66), C34A(H34A), C36A(H36A), C38A(H38A), C41A(H41A), C42A(H42A),
 C44A(H44A), C45A(H45A), C47A(H47A), C49A(H49A), C50A(H50A), C51A(H51A),
 C52A(H52A), C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A), C68(H68), C70(H70),
  C72(H72), C75(H75), C76(H76), C78(H78), C79(H79), C81(H81), C83(H83),
 C84(H84), C85(H85), C86(H86), C97(H97), C98(H98), C99(H99), C100(H100),
 C69A(H69A), C71A(H71A), C74A(H74A), C75A(H75A), C77A(H77A), C78A(H78A),
 C80A(H80D), C82A(H82A), C83A(H83A), C84A(H84A), C85A(H85A), C96A(H96A),
 C97A(H97A), C98A(H98A), C99A(H99A), C01A(H01A), C3(H3), C5(H5), C7(H7),
 C21(H21), C23(H23), C25(H25), C2A(H2AC), C4A(H4A), C6A(H6A), C21A(H21A),
 C23A(H23A), C25A(H25A)
6.e Idealised Me refined as rotating group:
 C46(H46D,H46E,H46F), C46A(H46A,H46B,H46C), C80(H80A,H80B,H80C), C79A(H79A,
 H79B,H79C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C9A(H9AA,H9AB,H9AC), C12A(H12A,H12B,H12C),
 C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C27A(H27D,H27E,H27F), C28A(H28D,
 H28E,H28F), C29A(H29D,H29E,H29F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F),
 C33A(H33D,H33E,H33F), C104(H10J,H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C109(H10S,H10T,H10U), C111(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1 O -0.2699(7) 0.1378(7) 0.1720(7) 0.150(6) Uani 1 1 d . U . . .
O2 O 0.2648(5) 0.5999(4) 0.3817(3) 0.061(2) Uani 1 1 d . U . . .
O3 O 0.3620(6) 0.7153(5) 0.3403(5) 0.095(4) Uani 1 1 d . U . . .
O4 O 0.3777(6) 0.8068(6) 0.2647(5) 0.092(3) Uani 1 1 d . U . . .
O5 O 0.3275(6) 0.7283(6) 0.1563(5) 0.101(4) Uani 1 1 d . U . . .
O6 O 0.2953(5) 0.5973(5) 0.1134(4) 0.076(3) Uani 1 1 d . U . . .
N3 N 0.2311(5) 0.4787(6) 0.1496(4) 0.060(3) Uani 1 1 d . U . . .
N4 N 0.1555(5) 0.4330(5) 0.2372(4) 0.049(3) Uani 1 1 d . U . . .
N5 N 0.2121(5) 0.4829(5) 0.3440(4) 0.058(3) Uani 1 1 d . U . . .
C34 C 0.1716(7) 0.4316(7) 0.1420(5) 0.055(3) Uani 1 1 d . U . . .
H34 H 0.1548 0.4104 0.1066 0.067 Uiso 1 1 calc R U . . .
C35 C 0.1267(6) 0.4082(6) 0.1875(5) 0.054(3) Uani 1 1 d . U . . .
C36 C 0.0534(6) 0.3595(7) 0.1760(5) 0.059(4) Uani 1 1 d . U . . .
H36 H 0.0339 0.3424 0.1396 0.070 Uiso 1 1 calc R U . . .
C37 C 0.0130(6) 0.3388(6) 0.2178(5) 0.053(3) Uani 1 1 d . U . . .
C38 C 0.0440(6) 0.3622(6) 0.2709(5) 0.047(3) Uani 1 1 d . U . . .
H38 H 0.0167 0.3467 0.3008 0.056 Uiso 1 1 calc R U . . .
C39 C 0.1170(6) 0.4094(7) 0.2806(5) 0.058(4) Uani 1 1 d . U . . .
C40 C -0.0626(7) 0.2876(7) 0.2050(6) 0.068(4) Uani 1 1 d . U . . .
C41 C -0.0959(8) 0.2663(8) 0.1562(7) 0.086(5) Uani 1 1 d . U . . .
H41 H -0.0693 0.2843 0.1265 0.103 Uiso 1 1 calc R U . . .
C42 C -0.1663(8) 0.2200(8) 0.1425(7) 0.089(5) Uani 1 1 d . U . . .
H42 H -0.1898 0.2114 0.1061 0.107 Uiso 1 1 calc R U . . .
C43 C -0.2003(8) 0.1868(8) 0.1860(8) 0.093(5) Uani 1 1 d . U . . .
C44 C -0.1722(8) 0.2068(8) 0.2388(7) 0.085(5) Uani 1 1 d . U . . .
H44 H -0.1996 0.1880 0.2679 0.102 Uiso 1 1 calc R U . . .
C45 C -0.1002(8) 0.2567(7) 0.2501(6) 0.076(4) Uani 1 1 d . U . . .
H45 H -0.0779 0.2691 0.2867 0.092 Uiso 1 1 calc R U . . .
C46 C -0.3008(10) 0.1026(10) 0.2142(9) 0.135(8) Uani 1 1 d . U . . .
H46D H -0.3530 0.0910 0.2102 0.203 Uiso 1 1 calc R U . . .
H46E H -0.2783 0.1270 0.2492 0.203 Uiso 1 1 calc R U . . .
H46F H -0.2931 0.0647 0.2134 0.203 Uiso 1 1 calc R U . . .
C47 C 0.1509(7) 0.4313(7) 0.3356(5) 0.058(4) Uani 1 1 d . U . . .
H47 H 0.1294 0.4087 0.3656 0.069 Uiso 1 1 calc R U . . .
C48 C 0.2442(6) 0.4980(7) 0.3999(5) 0.051(3) Uani 1 1 d . U . . .
C49 C 0.2502(7) 0.4537(7) 0.4337(5) 0.059(3) Uani 1 1 d . U . . .
H49 H 0.2309 0.4112 0.4203 0.071 Uiso 1 1 calc R U . . .
C50 C 0.2843(7) 0.4719(7) 0.4869(5) 0.065(3) Uani 1 1 d . U . . .
H50 H 0.2872 0.4421 0.5108 0.078 Uiso 1 1 calc R U . . .
C51 C 0.3139(7) 0.5345(7) 0.5040(5) 0.064(3) Uani 1 1 d . U . . .
H51 H 0.3383 0.5477 0.5400 0.077 Uiso 1 1 calc R U . . .
C52 C 0.3093(7) 0.5783(7) 0.4706(5) 0.062(3) Uani 1 1 d . U . . .
H52 H 0.3303 0.6210 0.4837 0.074 Uiso 1 1 calc R U . . .
C53 C 0.2739(6) 0.5604(7) 0.4176(5) 0.054(3) Uani 1 1 d . U . . .
C54 C 0.2798(8) 0.6625(7) 0.4005(6) 0.083(4) Uani 1 1 d . U . . .
H54E H 0.2698 0.6632 0.4391 0.099 Uiso 1 1 calc R U . . .
H54F H 0.2475 0.6764 0.3782 0.099 Uiso 1 1 calc R U . . .
C55 C 0.3560(9) 0.7054(8) 0.3963(7) 0.103(6) Uani 1 1 d . U . . .
H55E H 0.3697 0.7455 0.4177 0.124 Uiso 1 1 calc R U . . .
H55F H 0.3885 0.6869 0.4106 0.124 Uiso 1 1 calc R U . . .
C56 C 0.4325(8) 0.7638(7) 0.3285(7) 0.092(5) Uani 1 1 d . U . . .
H56E H 0.4708 0.7494 0.3362 0.111 Uiso 1 1 calc R U . . .
H56F H 0.4458 0.8025 0.3518 0.111 Uiso 1 1 calc R U . . .
C57 C 0.4253(9) 0.7759(8) 0.2688(7) 0.091(4) Uani 1 1 d . U . . .
H57E H 0.4732 0.8031 0.2573 0.109 Uiso 1 1 calc R U . . .
H57F H 0.4038 0.7363 0.2455 0.109 Uiso 1 1 calc R U . . .
C58 C 0.3660(11) 0.8238(9) 0.2116(8) 0.118(6) Uani 1 1 d . U . . .
H58C H 0.4105 0.8344 0.1935 0.141 Uiso 1 1 calc R U . . .
H58D H 0.3580 0.8618 0.2145 0.141 Uiso 1 1 calc R U . . .
C59 C 0.3014(12) 0.7732(10) 0.1750(9) 0.126(6) Uani 1 1 d . U . . .
H59E H 0.2595 0.7526 0.1960 0.151 Uiso 1 1 calc R U . . .
H59F H 0.2864 0.7917 0.1434 0.151 Uiso 1 1 calc R U . . .
C60 C 0.2779(9) 0.6891(9) 0.1103(6) 0.091(4) Uani 1 1 d . U . . .
H60E H 0.2683 0.7156 0.0832 0.109 Uiso 1 1 calc R U . . .
H60F H 0.2312 0.6610 0.1230 0.109 Uiso 1 1 calc R U . . .
C61 C 0.3096(8) 0.6517(8) 0.0843(6) 0.086(4) Uani 1 1 d . U . . .
H61E H 0.2880 0.6395 0.0457 0.104 Uiso 1 1 calc R U . . .
H61F H 0.3626 0.6767 0.0848 0.104 Uiso 1 1 calc R U . . .
C62 C 0.3105(7) 0.5528(8) 0.0884(5) 0.066(3) Uani 1 1 d . U . . .
C63 C 0.3562(8) 0.5658(9) 0.0472(6) 0.089(5) Uani 1 1 d . U . . .
H63 H 0.3810 0.6068 0.0355 0.107 Uiso 1 1 calc R U . . .
C64 C 0.3629(9) 0.5159(11) 0.0248(7) 0.102(5) Uani 1 1 d . U . . .
H64 H 0.3948 0.5250 -0.0027 0.122 Uiso 1 1 calc R U . . .
C65 C 0.3304(9) 0.4547(10) 0.0364(6) 0.095(5) Uani 1 1 d . U . . .
H65 H 0.3379 0.4221 0.0192 0.114 Uiso 1 1 calc R U . . .
C66 C 0.2847(8) 0.4463(9) 0.0770(6) 0.081(4) Uani 1 1 d . U . . .
H66 H 0.2571 0.4046 0.0859 0.097 Uiso 1 1 calc R U . . .
C67 C 0.2755(7) 0.4908(8) 0.1049(5) 0.064(3) Uani 1 1 d . U . . .
O1A O -0.2535(6) -0.3596(6) 0.6917(5) 0.100(4) Uani 1 1 d . U . . .
O2A O 0.2726(7) 0.1143(7) 0.8984(6) 0.140(5) Uani 1 1 d D U . . .
O3A O 0.3559(13) 0.2330(10) 0.8419(10) 0.155(10) Uani 0.685(16) 1 d D U P A 1
O4A O 0.4526(10) 0.2766(8) 0.7684(6) 0.152(6) Uani 1 1 d D U . . .
O5A O 0.3681(16) 0.2323(10) 0.6653(12) 0.119(8) Uani 0.47(2) 1 d D U P B 1
O6A O 0.2912(7) 0.1010(7) 0.6228(5) 0.113(4) Uani 1 1 d D U . . .
N3A N 0.2335(7) -0.0125(7) 0.6578(5) 0.093(4) Uani 1 1 d . U . . .
N4A N 0.1671(7) -0.0586(6) 0.7511(5) 0.081(4) Uani 1 1 d . U . . .
N5A N 0.2255(7) -0.0038(8) 0.8563(5) 0.106(5) Uani 1 1 d . U . . .
C34A C 0.1765(8) -0.0654(8) 0.6547(6) 0.076(4) Uani 1 1 d . U . . .
H34A H 0.1608 -0.0910 0.6214 0.091 Uiso 1 1 calc R U . . .
C35A C 0.1361(8) -0.0861(8) 0.7020(6) 0.077(5) Uani 1 1 d . U . . .
C36A C 0.0660(8) -0.1362(7) 0.6926(6) 0.068(4) Uani 1 1 d . U . . .
H36A H 0.0464 -0.1550 0.6567 0.081 Uiso 1 1 calc R U . . .
C37A C 0.0260(7) -0.1578(8) 0.7366(6) 0.072(4) Uani 1 1 d . U . . .
C38A C 0.0608(7) -0.1293(7) 0.7860(6) 0.069(4) Uani 1 1 d . U . . .
H38A H 0.0365 -0.1438 0.8174 0.083 Uiso 1 1 calc R U . . .
C39A C 0.1279(8) -0.0814(8) 0.7932(6) 0.078(5) Uani 1 1 d . U . . .
C40A C -0.0507(7) -0.2095(7) 0.7268(7) 0.070(4) Uani 1 1 d . U . . .
C41A C -0.0813(8) -0.2370(7) 0.6747(7) 0.084(5) Uani 1 1 d . U . . .
H41A H -0.0535 -0.2208 0.6452 0.100 Uiso 1 1 calc R U . . .
C42A C -0.1495(8) -0.2862(8) 0.6625(8) 0.092(5) Uani 1 1 d . U . . .
H42A H -0.1705 -0.3036 0.6264 0.110 Uiso 1 1 calc R U . . .
C43A C -0.1830(7) -0.3068(7) 0.7082(8) 0.079(4) Uani 1 1 d . U . . .
C44A C -0.1584(8) -0.2848(7) 0.7615(8) 0.087(5) Uani 1 1 d . U . . .
H44A H -0.1863 -0.3021 0.7908 0.105 Uiso 1 1 calc R U . . .
C45A C -0.0872(7) -0.2337(9) 0.7702(7) 0.089(5) Uani 1 1 d . U . . .
H45A H -0.0656 -0.2168 0.8063 0.107 Uiso 1 1 calc R U . . .
C46A C -0.2938(8) -0.3818(10) 0.7363(8) 0.106(6) Uani 1 1 d . U . . .
H46A H -0.3407 -0.4167 0.7233 0.160 Uiso 1 1 calc R U . . .
H46B H -0.3020 -0.3481 0.7535 0.160 Uiso 1 1 calc R U . . .
H46C H -0.2668 -0.3959 0.7632 0.160 Uiso 1 1 calc R U . . .
C47A C 0.1666(8) -0.0552(9) 0.8493(6) 0.101(6) Uani 1 1 d . U . . .
H47A H 0.1473 -0.0769 0.8803 0.122 Uiso 1 1 calc R U . . .
C48A C 0.2580(9) 0.0101(11) 0.9126(7) 0.120(6) Uani 1 1 d . U . . .
C49A C 0.2685(11) -0.0359(13) 0.9426(7) 0.142(7) Uani 1 1 d . U . . .
H49A H 0.2527 -0.0770 0.9266 0.170 Uiso 1 1 calc R U . . .
C50A C 0.3033(11) -0.0190(13) 0.9977(7) 0.140(7) Uani 1 1 d . U . . .
H50A H 0.3079 -0.0493 1.0202 0.168 Uiso 1 1 calc R U . . .
C51A C 0.3285(13) 0.0391(16) 1.0159(9) 0.165(10) Uani 1 1 d . U . . .
H51A H 0.3568 0.0507 1.0507 0.198 Uiso 1 1 calc R U . . .
C52A C 0.3177(10) 0.0869(13) 0.9888(9) 0.141(7) Uani 1 1 d . U . . .
H52A H 0.3329 0.1270 1.0069 0.169 Uiso 1 1 calc R U . . .
C53A C 0.2841(10) 0.0736(11) 0.9345(9) 0.133(6) Uani 1 1 d D U . . .
C54A C 0.3018(12) 0.1765(9) 0.9222(10) 0.161(8) Uani 1 1 d D U . . .
H54A H 0.3517 0.1888 0.9400 0.193 Uiso 0.685(16) 1 calc R U P A 1
H54B H 0.2718 0.1792 0.9504 0.193 Uiso 0.685(16) 1 calc R U P A 1
H54C H 0.2848 0.1748 0.9587 0.193 Uiso 0.315(16) 1 calc R U P A 2
H54D H 0.2802 0.1994 0.8996 0.193 Uiso 0.315(16) 1 calc R U P A 2
C55A C 0.3033(17) 0.2193(16) 0.8796(12) 0.173(10) Uani 0.685(16) 1 d D U P A 1
H55A H 0.2547 0.2017 0.8582 0.208 Uiso 0.685(16) 1 calc R U P A 1
H55B H 0.3107 0.2594 0.8981 0.208 Uiso 0.685(16) 1 calc R U P A 1
C56A C 0.4165(15) 0.2924(12) 0.8531(16) 0.170(12) Uani 0.685(16) 1 d D U P A 1
H56A H 0.4312 0.3013 0.8930 0.204 Uiso 0.685(16) 1 calc R U P A 1
H56B H 0.4042 0.3257 0.8390 0.204 Uiso 0.685(16) 1 calc R U P A 1
C57A C 0.4760(14) 0.2894(13) 0.8250(8) 0.167(9) Uani 1 1 d D U . . .
H57A H 0.5200 0.3297 0.8316 0.200 Uiso 0.685(16) 1 calc R U P A 1
H57B H 0.4880 0.2561 0.8394 0.200 Uiso 0.685(16) 1 calc R U P A 1
H57C H 0.4519 0.3145 0.8380 0.200 Uiso 0.315(16) 1 calc R U P A 2
H57D H 0.5283 0.3184 0.8274 0.200 Uiso 0.315(16) 1 calc R U P A 2
C58A C 0.4123(12) 0.3100(9) 0.7517(12) 0.155(8) Uani 1 1 d D U . . .
H58A H 0.4402 0.3552 0.7623 0.186 Uiso 1 1 calc R U . . .
H58B H 0.3657 0.2941 0.7678 0.186 Uiso 1 1 calc R U . . .
C59A C 0.3991(13) 0.2973(10) 0.6881(12) 0.162(8) Uani 1 1 d D U . . .
H59A H 0.3665 0.3157 0.6737 0.194 Uiso 0.47(2) 1 calc R U P B 1
H59B H 0.4462 0.3203 0.6735 0.194 Uiso 0.47(2) 1 calc R U P B 1
H59C H 0.3922 0.3312 0.6696 0.194 Uiso 0.53(2) 1 calc R U P B 2
H59D H 0.4391 0.2912 0.6734 0.194 Uiso 0.53(2) 1 calc R U P B 2
C60A C 0.348(2) 0.217(2) 0.6061(14) 0.129(10) Uani 0.47(2) 1 d D U P B 1
H60A H 0.3937 0.2366 0.5886 0.155 Uiso 0.47(2) 1 calc R U P B 1
H60B H 0.3182 0.2387 0.5937 0.155 Uiso 0.47(2) 1 calc R U P B 1
C61A C 0.308(4) 0.1492(17) 0.5828(16) 0.144(12) Uani 0.47(2) 1 d D U P B 1
H61A H 0.2616 0.1437 0.5620 0.173 Uiso 0.47(2) 1 calc R U P B 1
H61B H 0.3374 0.1417 0.5564 0.173 Uiso 0.47(2) 1 calc R U P B 1
C62A C 0.3066(9) 0.0613(9) 0.5947(7) 0.109(5) Uani 1 1 d D U . . .
C63A C 0.3468(10) 0.0768(11) 0.5503(7) 0.127(7) Uani 1 1 d D U . . .
H63A H 0.3649 0.1173 0.5371 0.153 Uiso 1 1 calc R U . . .
C64A C 0.3588(12) 0.0290(9) 0.5266(9) 0.137(7) Uani 1 1 d D U . . .
H64A H 0.3908 0.0403 0.4991 0.164 Uiso 1 1 calc R U . . .
C65A C 0.3294(12) -0.0335(11) 0.5383(8) 0.143(7) Uani 1 1 d D U . . .
H65A H 0.3383 -0.0643 0.5194 0.172 Uiso 1 1 calc R U . . .
C66A C 0.2855(10) -0.0463(11) 0.5807(8) 0.124(6) Uani 1 1 d D U . . .
H66A H 0.2620 -0.0882 0.5906 0.149 Uiso 1 1 calc R U . . .
C67A C 0.2750(9) -0.0002(7) 0.6088(7) 0.096(4) Uani 1 1 d D U . . .
O7 O -0.4927(9) 0.1557(10) 0.2078(8) 0.190(9) Uani 1 1 d . U . . .
O8 O 0.0492(7) 0.6087(8) 0.3857(5) 0.109(4) Uani 1 1 d . U . . .
O9 O 0.1512(10) 0.7227(8) 0.3526(6) 0.154(6) Uani 1 1 d . U . . .
O10 O 0.1626(10) 0.7588(11) 0.2502(7) 0.173(7) Uani 1 1 d . U . . .
O11 O 0.0663(13) 0.7272(8) 0.1656(8) 0.172(7) Uani 1 1 d . U . . .
O12 O 0.0425(5) 0.6147(5) 0.1064(4) 0.083(3) Uani 1 1 d . U . . .
N6 N -0.0065(5) 0.4954(6) 0.1434(4) 0.055(3) Uani 1 1 d . U . . .
N7 N -0.0631(5) 0.4432(6) 0.2370(4) 0.059(3) Uani 1 1 d . U . . .
N8 N 0.0011(6) 0.4896(8) 0.3446(4) 0.080(4) Uani 1 1 d . U . . .
C68 C -0.0639(7) 0.4442(7) 0.1402(5) 0.063(4) Uani 1 1 d . U . . .
H68 H -0.0836 0.4217 0.1056 0.076 Uiso 1 1 calc R U . . .
C69 C -0.1005(7) 0.4190(7) 0.1886(5) 0.066(4) Uani 1 1 d . U . . .
C70 C -0.1689(7) 0.3719(8) 0.1790(6) 0.069(4) Uani 1 1 d . U . . .
H70 H -0.1913 0.3567 0.1428 0.083 Uiso 1 1 calc R U . . .
C71 C -0.2060(7) 0.3462(8) 0.2254(6) 0.068(4) Uani 1 1 d . U . . .
C72 C -0.1664(8) 0.3683(8) 0.2779(6) 0.079(5) Uani 1 1 d . U . . .
H72 H -0.1857 0.3494 0.3099 0.095 Uiso 1 1 calc R U . . .
C73 C -0.0986(7) 0.4186(8) 0.2807(5) 0.065(4) Uani 1 1 d . U . . .
C74 C -0.2831(8) 0.2941(9) 0.2197(8) 0.095(5) Uani 1 1 d . U . . .
C75 C -0.3263(9) 0.2893(12) 0.1733(9) 0.132(7) Uani 1 1 d . U . . .
H75 H -0.3095 0.3160 0.1445 0.158 Uiso 1 1 calc R U . . .
C76 C -0.4011(10) 0.2398(14) 0.1703(9) 0.158(9) Uani 1 1 d . U . . .
H76 H -0.4344 0.2356 0.1392 0.190 Uiso 1 1 calc R U . . .
C77 C -0.4232(13) 0.2014(16) 0.2091(12) 0.175(10) Uani 1 1 d . U . . .
C78 C -0.3816(12) 0.2105(13) 0.2535(10) 0.157(9) Uani 1 1 d . U . . .
H78 H -0.4013 0.1862 0.2831 0.188 Uiso 1 1 calc R U . . .
C79 C -0.3067(10) 0.2555(11) 0.2611(9) 0.123(7) Uani 1 1 d . U . . .
H79 H -0.2753 0.2582 0.2930 0.147 Uiso 1 1 calc R U . . .
C80 C -0.5380(13) 0.1456(16) 0.1563(12) 0.232(18) Uani 1 1 d . U . . .
H80A H -0.5101 0.1460 0.1259 0.348 Uiso 1 1 calc R U . . .
H80B H -0.5539 0.1788 0.1532 0.348 Uiso 1 1 calc R U . . .
H80C H -0.5805 0.1051 0.1550 0.348 Uiso 1 1 calc R U . . .
C81 C -0.0562(9) 0.4408(10) 0.3360(6) 0.085(5) Uani 1 1 d . U . . .
H81 H -0.0739 0.4165 0.3660 0.103 Uiso 1 1 calc R U . . .
C82 C 0.0402(8) 0.5095(10) 0.3984(6) 0.083(4) Uani 1 1 d . U . . .
C83 C 0.0530(8) 0.4690(11) 0.4296(6) 0.095(4) Uani 1 1 d . U . . .
H83 H 0.0356 0.4274 0.4142 0.114 Uiso 1 1 calc R U . . .
C84 C 0.0892(8) 0.4821(12) 0.4820(7) 0.104(5) Uani 1 1 d . U . . .
H84 H 0.0980 0.4525 0.5030 0.124 Uiso 1 1 calc R U . . .
C85 C 0.1113(9) 0.5444(12) 0.5001(7) 0.110(6) Uani 1 1 d . U . . .
H85 H 0.1345 0.5572 0.5365 0.132 Uiso 1 1 calc R U . . .
C86 C 0.1020(8) 0.5902(11) 0.4689(6) 0.097(5) Uani 1 1 d . U . . .
H86 H 0.1213 0.6329 0.4818 0.117 Uiso 1 1 calc R U . . .
C87 C 0.0635(9) 0.5685(11) 0.4193(7) 0.095(4) Uani 1 1 d . U . . .
C88 C 0.0581(13) 0.6679(13) 0.4080(8) 0.139(6) Uani 1 1 d . U . . .
H88A H 0.0233 0.6799 0.3868 0.166 Uiso 1 1 calc R U . . .
H88B H 0.0462 0.6639 0.4462 0.166 Uiso 1 1 calc R U . . .
C89 C 0.1299(14) 0.7162(13) 0.4073(8) 0.143(7) Uani 1 1 d . U . . .
H89A H 0.1645 0.7064 0.4314 0.171 Uiso 1 1 calc R U . . .
H89B H 0.1321 0.7562 0.4218 0.171 Uiso 1 1 calc R U . . .
C90 C 0.2054(18) 0.7797(15) 0.3463(11) 0.208(12) Uani 1 1 d . U . . .
H90A H 0.1919 0.8130 0.3582 0.250 Uiso 1 1 calc R U . . .
H90B H 0.2506 0.7854 0.3689 0.250 Uiso 1 1 calc R U . . .
C91 C 0.2154(13) 0.7830(14) 0.2959(10) 0.174(8) Uani 1 1 d . U . . .
H91A H 0.2498 0.7647 0.2913 0.208 Uiso 1 1 calc R U . . .
H91B H 0.2423 0.8282 0.2909 0.208 Uiso 1 1 calc R U . . .
C92 C 0.1214(16) 0.7948(14) 0.2380(13) 0.185(10) Uani 1 1 d . U . . .
H92A H 0.1531 0.8401 0.2451 0.222 Uiso 1 1 calc R U . . .
H92B H 0.0809 0.7831 0.2608 0.222 Uiso 1 1 calc R U . . .
C93 C 0.0930(17) 0.7794(13) 0.1788(14) 0.206(11) Uani 1 1 d . U . . .
H93A H 0.0569 0.7962 0.1704 0.247 Uiso 1 1 calc R U . . .
H93B H 0.1336 0.8008 0.1567 0.247 Uiso 1 1 calc R U . . .
C94 C 0.0283(15) 0.7051(11) 0.1111(10) 0.144(7) Uani 1 1 d . U . . .
H94A H 0.0302 0.7412 0.0910 0.173 Uiso 1 1 calc R U . . .
H94B H -0.0233 0.6773 0.1140 0.173 Uiso 1 1 calc R U . . .
C95 C 0.0594(10) 0.6708(9) 0.0796(8) 0.103(5) Uani 1 1 d . U . . .
H95A H 0.0372 0.6617 0.0410 0.124 Uiso 1 1 calc R U . . .
H95B H 0.1126 0.6953 0.0804 0.124 Uiso 1 1 calc R U . . .
C96 C 0.0611(6) 0.5717(7) 0.0814(5) 0.059(3) Uani 1 1 d . U . . .
C97 C 0.1055(7) 0.5873(8) 0.0380(6) 0.074(4) Uani 1 1 d . U . . .
H97 H 0.1239 0.6283 0.0259 0.089 Uiso 1 1 calc R U . . .
C98 C 0.1218(7) 0.5434(9) 0.0136(5) 0.074(4) Uani 1 1 d . U . . .
H98 H 0.1539 0.5552 -0.0138 0.089 Uiso 1 1 calc R U . . .
C99 C 0.0933(7) 0.4829(8) 0.0278(5) 0.072(4) Uani 1 1 d . U . . .
H99 H 0.1034 0.4525 0.0094 0.087 Uiso 1 1 calc R U . . .
C100 C 0.0494(7) 0.4671(7) 0.0693(5) 0.058(3) Uani 1 1 d . U . . .
H100 H 0.0295 0.4254 0.0799 0.069 Uiso 1 1 calc R U . . .
C101 C 0.0334(6) 0.5117(7) 0.0965(5) 0.052(3) Uani 1 1 d . U . . .
O7A O -0.5149(11) -0.3350(10) 0.6918(11) 0.226(10) Uani 1 1 d . U . . .
O8A O 0.0553(7) 0.0993(6) 0.8798(5) 0.112(4) Uani 1 1 d D U . . .
O9A O 0.1287(8) 0.2176(7) 0.8362(6) 0.147(6) Uani 1 1 d D U . . .
O10A O 0.1491(11) 0.2419(10) 0.7310(7) 0.205(8) Uani 1 1 d D U . . .
O11A O 0.0260(10) 0.2120(9) 0.6494(7) 0.170(7) Uani 1 1 d D U . . .
O12A O 0.0265(8) 0.0997(9) 0.5964(6) 0.139(6) Uani 1 1 d D U . . .
N6A N -0.0100(11) -0.0144(12) 0.6355(7) 0.148(5) Uani 1 1 d . U . . .
N7A N -0.0719(10) -0.0737(9) 0.7350(8) 0.135(6) Uani 1 1 d . U . . .
N8A N -0.0094(9) -0.0208(8) 0.8389(6) 0.112(5) Uani 1 1 d . U . . .
C68A C -0.1078(13) -0.0965(12) 0.6844(10) 0.143(6) Uani 1 1 d . U . . .
C69A C -0.1800(13) -0.1498(12) 0.6767(10) 0.149(6) Uani 1 1 d . U . . .
H69A H -0.1997 -0.1720 0.6419 0.178 Uiso 1 1 calc R U . . .
C70A C -0.2175(14) -0.1661(12) 0.7203(11) 0.147(6) Uani 1 1 d . U . . .
C71A C -0.1765(12) -0.1386(11) 0.7729(9) 0.139(7) Uani 1 1 d . U . . .
H71A H -0.2003 -0.1528 0.8047 0.167 Uiso 1 1 calc R U . . .
C72A C -0.1080(13) -0.0949(12) 0.7803(10) 0.139(7) Uani 1 1 d . U . . .
C73A C -0.2954(15) -0.2127(14) 0.7136(13) 0.173(7) Uani 1 1 d . U . . .
C74A C -0.3229(14) -0.2595(12) 0.6713(11) 0.176(8) Uani 1 1 d . U . . .
H74A H -0.2924 -0.2652 0.6471 0.211 Uiso 1 1 calc R U . . .
C75A C -0.4002(14) -0.2992(12) 0.6659(13) 0.183(9) Uani 1 1 d . U . . .
H75A H -0.4227 -0.3278 0.6347 0.219 Uiso 1 1 calc R U . . .
C76A C -0.4416(15) -0.2957(12) 0.7061(15) 0.182(9) Uani 1 1 d . U . . .
C77A C -0.4098(14) -0.2539(13) 0.7483(13) 0.202(10) Uani 1 1 d . U . . .
H77A H -0.4387 -0.2530 0.7759 0.242 Uiso 1 1 calc R U . . .
C78A C -0.3377(13) -0.2118(12) 0.7547(13) 0.188(9) Uani 1 1 d . U . . .
H78A H -0.3173 -0.1831 0.7860 0.225 Uiso 1 1 calc R U . . .
C79A C -0.5608(18) -0.3234(18) 0.7310(18) 0.29(2) Uani 1 1 d . U . . .
H79A H -0.6085 -0.3323 0.7118 0.436 Uiso 1 1 calc R U . . .
H79B H -0.5368 -0.2796 0.7456 0.436 Uiso 1 1 calc R U . . .
H79C H -0.5668 -0.3506 0.7613 0.436 Uiso 1 1 calc R U . . .
C80A C -0.0690(11) -0.0682(11) 0.8305(8) 0.122(6) Uani 1 1 d . U . . .
H80D H -0.0895 -0.0879 0.8619 0.146 Uiso 1 1 calc R U . . .
C81A C 0.0319(10) -0.0022(11) 0.8919(8) 0.107(5) Uani 1 1 d . U . . .
C82A C 0.0328(11) -0.0502(12) 0.9257(7) 0.119(6) Uani 1 1 d . U . . .
H82A H 0.0055 -0.0928 0.9129 0.142 Uiso 1 1 calc R U . . .
C83A C 0.0735(11) -0.0349(13) 0.9776(8) 0.120(6) Uani 1 1 d . U . . .
H83A H 0.0752 -0.0667 0.9995 0.144 Uiso 1 1 calc R U . . .
C84A C 0.1074(11) 0.0211(14) 0.9942(9) 0.124(7) Uani 1 1 d . U . . .
H84A H 0.1373 0.0311 1.0282 0.148 Uiso 1 1 calc R U . . .
C85A C 0.1039(10) 0.0709(11) 0.9655(8) 0.109(6) Uani 1 1 d . U . . .
H85A H 0.1274 0.1127 0.9813 0.130 Uiso 1 1 calc R U . . .
C86A C 0.0632(10) 0.0563(9) 0.9110(7) 0.105(5) Uani 1 1 d D U . . .
C87A C 0.0676(17) 0.1531(9) 0.9092(10) 0.175(9) Uani 1 1 d D U . . .
H87A H 0.0956 0.1548 0.9447 0.209 Uiso 1 1 calc R U . . .
H87B H 0.0200 0.1505 0.9172 0.209 Uiso 1 1 calc R U . . .
C88A C 0.1038(17) 0.2084(11) 0.8857(8) 0.185(10) Uani 1 1 d D U . . .
H88C H 0.0718 0.2298 0.8861 0.222 Uiso 1 1 calc R U . . .
H88D H 0.1467 0.2332 0.9123 0.222 Uiso 1 1 calc R U . . .
C89A C 0.1751(16) 0.2765(10) 0.8271(10) 0.185(8) Uani 1 1 d D U . . .
H89C H 0.2207 0.2894 0.8519 0.222 Uiso 1 1 calc R U . . .
H89D H 0.1533 0.3051 0.8357 0.222 Uiso 1 1 calc R U . . .
C90A C 0.1909(16) 0.2815(13) 0.7730(9) 0.230(13) Uani 1 1 d D U . . .
H90C H 0.1968 0.3235 0.7633 0.276 Uiso 1 1 calc R U . . .
H90D H 0.2393 0.2820 0.7733 0.276 Uiso 1 1 calc R U . . .
C91A C 0.1512(17) 0.2596(19) 0.6794(11) 0.255(14) Uani 1 1 d D U . . .
H91C H 0.1587 0.2290 0.6559 0.306 Uiso 1 1 calc R U . . .
H91D H 0.1937 0.3005 0.6788 0.306 Uiso 1 1 calc R U . . .
C92A C 0.0897(13) 0.2648(13) 0.6568(13) 0.236(13) Uani 1 1 d D U . . .
H92C H 0.0828 0.2956 0.6805 0.283 Uiso 1 1 calc R U . . .
H92D H 0.0995 0.2824 0.6207 0.283 Uiso 1 1 calc R U . . .
C93A C -0.0005(14) 0.1850(14) 0.5963(8) 0.172(9) Uani 1 1 d D U . . .
H93C H 0.0016 0.2186 0.5725 0.206 Uiso 1 1 calc R U . . .
H93D H -0.0524 0.1558 0.5961 0.206 Uiso 1 1 calc R U . . .
C94A C 0.0340(14) 0.1522(12) 0.5718(10) 0.162(8) Uani 1 1 d D U . . .
H94C H 0.0136 0.1407 0.5329 0.195 Uiso 1 1 calc R U . . .
H94D H 0.0864 0.1803 0.5728 0.195 Uiso 1 1 calc R U . . .
C95A C 0.0474(13) 0.0591(14) 0.5742(8) 0.141(5) Uani 1 1 d D U . . .
C96A C 0.0970(13) 0.0780(16) 0.5370(8) 0.165(7) Uani 1 1 d . U . . .
H96A H 0.1119 0.1189 0.5251 0.198 Uiso 1 1 calc R U . . .
C97A C 0.1273(17) 0.0410(18) 0.5155(9) 0.174(9) Uani 1 1 d . U . . .
H97A H 0.1643 0.0578 0.4920 0.209 Uiso 1 1 calc R U . . .
C98A C 0.1024(16) -0.0209(17) 0.5290(10) 0.175(9) Uani 1 1 d . U . . .
H98A H 0.1157 -0.0493 0.5106 0.209 Uiso 1 1 calc R U . . .
C99A C 0.0569(13) -0.0397(15) 0.5707(8) 0.160(7) Uani 1 1 d . U . . .
H99A H 0.0412 -0.0801 0.5841 0.192 Uiso 1 1 calc R U . . .
C00A C 0.0374(14) 0.0021(17) 0.5901(9) 0.155(5) Uani 1 1 d . U . . .
C01A C -0.0640(14) -0.0730(13) 0.6347(10) 0.148(6) Uani 1 1 d . U . . .
H01A H -0.0755 -0.1005 0.6029 0.178 Uiso 1 1 calc R U . . .
N1 N 0.0420(5) 0.5731(6) 0.2509(4) 0.069(3) Uani 1 1 d . U . . .
H1A H 0.0207 0.5422 0.2189 0.083 Uiso 1 1 calc R U . . .
H1B H 0.0323 0.5505 0.2847 0.083 Uiso 1 1 calc R U . . .
N2 N 0.2731(4) 0.5591(5) 0.2519(4) 0.051(3) Uani 1 1 d . U . . .
H2A H 0.2560 0.5277 0.2204 0.062 Uiso 1 1 calc R U . . .
H2B H 0.2612 0.5369 0.2857 0.062 Uiso 1 1 calc R U . . .
C2 C -0.0723(6) 0.5862(7) 0.2440(5) 0.056(3) Uani 1 1 d . U . . .
C3 C -0.1099(7) 0.5717(8) 0.1942(5) 0.073(5) Uani 1 1 d . U . . .
H3 H -0.0841 0.5810 0.1630 0.087 Uiso 1 1 calc R U . . .
C4 C -0.1847(7) 0.5439(8) 0.1866(5) 0.066(4) Uani 1 1 d . U . . .
C5 C -0.2208(7) 0.5281(8) 0.2341(5) 0.068(4) Uani 1 1 d . U . . .
H5 H -0.2724 0.5093 0.2308 0.081 Uiso 1 1 calc R U . . .
C6 C -0.1805(7) 0.5401(8) 0.2874(5) 0.067(4) Uani 1 1 d . U . . .
C7 C -0.1062(7) 0.5716(7) 0.2897(5) 0.059(4) Uani 1 1 d . U . . .
H7 H -0.0779 0.5834 0.3244 0.071 Uiso 1 1 calc R U . . .
C8 C -0.2296(8) 0.5278(9) 0.1302(5) 0.081(4) Uani 1 1 d . U . . .
C9 C -0.1800(9) 0.5483(12) 0.0861(5) 0.143(9) Uani 1 1 d . U . . .
H9A H -0.1333 0.5821 0.1012 0.214 Uiso 1 1 calc R U . . .
H9B H -0.2021 0.5632 0.0562 0.214 Uiso 1 1 calc R U . . .
H9C H -0.1723 0.5130 0.0720 0.214 Uiso 1 1 calc R U . . .
C10 C -0.2824(7) 0.5560(8) 0.1266(5) 0.075(4) Uani 1 1 d . U . . .
H10A H -0.3035 0.5525 0.1612 0.112 Uiso 1 1 calc R U . . .
H10B H -0.3212 0.5338 0.0967 0.112 Uiso 1 1 calc R U . . .
H10C H -0.2572 0.6002 0.1193 0.112 Uiso 1 1 calc R U . . .
C11 C -0.2738(10) 0.4581(10) 0.1228(6) 0.103(5) Uani 1 1 d . U . . .
H11A H -0.2493 0.4398 0.1011 0.154 Uiso 1 1 calc R U . . .
H11B H -0.3219 0.4485 0.1039 0.154 Uiso 1 1 calc R U . . .
H11C H -0.2791 0.4407 0.1588 0.154 Uiso 1 1 calc R U . . .
C12 C -0.2194(8) 0.5232(10) 0.3377(6) 0.090(5) Uani 1 1 d . U . . .
C13 C -0.2688(14) 0.5535(18) 0.3382(9) 0.206(12) Uani 1 1 d . U . . .
H13A H -0.2405 0.5981 0.3488 0.309 Uiso 1 1 calc R U . . .
H13B H -0.3038 0.5344 0.3645 0.309 Uiso 1 1 calc R U . . .
H13C H -0.2949 0.5481 0.3016 0.309 Uiso 1 1 calc R U . . .
C14 C -0.2710(17) 0.4553(14) 0.3337(11) 0.260(16) Uani 1 1 d . U . . .
H14A H -0.2594 0.4334 0.3046 0.391 Uiso 1 1 calc R U . . .
H14B H -0.3208 0.4504 0.3252 0.391 Uiso 1 1 calc R U . . .
H14C H -0.2666 0.4376 0.3687 0.391 Uiso 1 1 calc R U . . .
C15 C -0.1726(11) 0.5362(13) 0.3843(7) 0.143(8) Uani 1 1 d . U . . .
H15A H -0.1594 0.5015 0.3897 0.215 Uiso 1 1 calc R U . . .
H15B H -0.1959 0.5417 0.4157 0.215 Uiso 1 1 calc R U . . .
H15C H -0.1287 0.5746 0.3811 0.215 Uiso 1 1 calc R U . . .
C16 C 0.0099(7) 0.6178(7) 0.2494(6) 0.073(4) Uani 1 1 d . U . . .
H16A H 0.0258 0.6440 0.2182 0.088 Uiso 1 1 calc R U . . .
H16B H 0.0282 0.6457 0.2834 0.088 Uiso 1 1 calc R U . . .
C17 C 0.1245(6) 0.6107(8) 0.2494(5) 0.069(4) Uani 1 1 d . U . . .
H17A H 0.1340 0.6361 0.2173 0.083 Uiso 1 1 calc R U . . .
H17B H 0.1464 0.6391 0.2829 0.083 Uiso 1 1 calc R U . . .
C18 C 0.1565(6) 0.5655(8) 0.2460(6) 0.077(4) Uani 1 1 d . U . . .
H18A H 0.1351 0.5377 0.2122 0.092 Uiso 1 1 calc R U . . .
H18B H 0.1457 0.5394 0.2777 0.092 Uiso 1 1 calc R U . . .
C19 C 0.2364(6) 0.6007(7) 0.2459(6) 0.067(4) Uani 1 1 d . U . . .
H19A H 0.2468 0.6213 0.2112 0.081 Uiso 1 1 calc R U . . .
H19B H 0.2561 0.6336 0.2763 0.081 Uiso 1 1 calc R U . . .
C1A C 0.3572(5) 0.5993(6) 0.2546(5) 0.052(3) Uani 1 1 d . U . . .
H1AA H 0.3689 0.6185 0.2194 0.062 Uiso 1 1 calc R U . . .
H1AB H 0.3729 0.6335 0.2838 0.062 Uiso 1 1 calc R U . . .
C20 C 0.3986(6) 0.5607(6) 0.2661(5) 0.052(3) Uani 1 1 d . U . . .
C21 C 0.4223(6) 0.5576(6) 0.3197(5) 0.052(3) Uani 1 1 d . U . . .
H21 H 0.4078 0.5759 0.3480 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4671(6) 0.5284(6) 0.3338(5) 0.050(3) Uani 1 1 d . U . . .
C23 C 0.4888(6) 0.5034(7) 0.2918(5) 0.057(3) Uani 1 1 d . U . . .
H23 H 0.5208 0.4849 0.3009 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4662(6) 0.5039(7) 0.2370(5) 0.055(3) Uani 1 1 d . U . . .
C25 C 0.4195(6) 0.5359(7) 0.2248(5) 0.060(3) Uani 1 1 d . U . . .
H25 H 0.4040 0.5391 0.1879 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4924(8) 0.5262(10) 0.3940(6) 0.082(4) Uani 1 1 d . U . . .
C27 C 0.4301(15) 0.4606(13) 0.4090(9) 0.188(11) Uani 1 1 d . U . . .
H27A H 0.3911 0.4676 0.4233 0.281 Uiso 1 1 calc R U . . .
H27B H 0.4510 0.4423 0.4367 0.281 Uiso 1 1 calc R U . . .
H27C H 0.4104 0.4319 0.3760 0.281 Uiso 1 1 calc R U . . .
C28 C 0.4877(11) 0.5739(11) 0.4331(7) 0.118(7) Uani 1 1 d . U . . .
H28A H 0.5234 0.6158 0.4262 0.177 Uiso 1 1 calc R U . . .
H28B H 0.4979 0.5651 0.4709 0.177 Uiso 1 1 calc R U . . .
H28C H 0.4389 0.5718 0.4277 0.177 Uiso 1 1 calc R U . . .
C29 C 0.5636(13) 0.5254(18) 0.4006(7) 0.203(13) Uani 1 1 d . U . . .
H29A H 0.5632 0.4927 0.3754 0.305 Uiso 1 1 calc R U . . .
H29B H 0.5745 0.5171 0.4383 0.305 Uiso 1 1 calc R U . . .
H29C H 0.6009 0.5661 0.3924 0.305 Uiso 1 1 calc R U . . .
C30 C 0.4874(8) 0.4771(9) 0.1893(6) 0.086(4) Uani 1 1 d . U . . .
C31 C 0.5509(10) 0.4630(11) 0.2096(7) 0.113(6) Uani 1 1 d . U . . .
H31A H 0.5917 0.5015 0.2260 0.169 Uiso 1 1 calc R U . . .
H31B H 0.5659 0.4464 0.1788 0.169 Uiso 1 1 calc R U . . .
H31C H 0.5359 0.4321 0.2371 0.169 Uiso 1 1 calc R U . . .
C32 C 0.4213(10) 0.4100(10) 0.1720(9) 0.136(7) Uani 1 1 d . U . . .
H32A H 0.4209 0.3808 0.1995 0.204 Uiso 1 1 calc R U . . .
H32B H 0.4272 0.3945 0.1363 0.204 Uiso 1 1 calc R U . . .
H32C H 0.3754 0.4137 0.1694 0.204 Uiso 1 1 calc R U . . .
C33 C 0.5070(8) 0.5216(10) 0.1407(6) 0.106(5) Uani 1 1 d . U . . .
H33A H 0.4651 0.5291 0.1277 0.159 Uiso 1 1 calc R U . . .
H33B H 0.5198 0.5018 0.1107 0.159 Uiso 1 1 calc R U . . .
H33C H 0.5484 0.5614 0.1536 0.159 Uiso 1 1 calc R U . . .
N1A N 0.0399(8) 0.0581(9) 0.7442(7) 0.134(6) Uani 1 1 d D U . . .
H1AC H 0.0226 0.0312 0.7748 0.161 Uiso 1 1 calc R U . . .
H1AD H 0.0245 0.0307 0.7099 0.161 Uiso 1 1 calc R U . . .
N2A N 0.2799(6) 0.0737(7) 0.7591(5) 0.103(5) Uani 1 1 d D U . . .
H2AA H 0.2698 0.0540 0.7942 0.123 Uiso 1 1 calc R U . . .
H2AB H 0.2662 0.0407 0.7292 0.123 Uiso 1 1 calc R U . . .
C1B C -0.0748(9) 0.0719(9) 0.7395(7) 0.090(4) Uani 1 1 d . U . . .
C2A C -0.1164(10) 0.0506(10) 0.6908(7) 0.107(6) Uani 1 1 d . U . . .
H2AC H -0.0939 0.0532 0.6583 0.128 Uiso 1 1 calc R U . . .
C3A C -0.1932(10) 0.0244(10) 0.6875(8) 0.106(5) Uani 1 1 d . U . . .
C4A C -0.2222(10) 0.0158(10) 0.7361(8) 0.108(5) Uani 1 1 d . U . . .
H4A H -0.2734 -0.0060 0.7355 0.130 Uiso 1 1 calc R U . . .
C5A C -0.1799(10) 0.0376(10) 0.7862(9) 0.102(5) Uani 1 1 d . U . . .
C6A C -0.1059(9) 0.0615(8) 0.7873(7) 0.082(4) Uani 1 1 d . U . . .
H6A H -0.0762 0.0710 0.8213 0.098 Uiso 1 1 calc R U . . .
C7A C -0.2387(12) 0.0104(14) 0.6307(10) 0.152(8) Uani 1 1 d . U . . .
C8A C -0.1988(14) 0.020(2) 0.5842(10) 0.301(18) Uani 1 1 d . U . . .
H8AA H -0.1467 0.0371 0.5966 0.452 Uiso 1 1 calc R U . . .
H8AB H -0.2081 0.0492 0.5611 0.452 Uiso 1 1 calc R U . . .
H8AC H -0.2143 -0.0201 0.5630 0.452 Uiso 1 1 calc R U . . .
C9A C -0.2892(11) 0.0381(14) 0.6254(8) 0.153(9) Uani 1 1 d . U . . .
H9AA H -0.3258 0.0199 0.6507 0.230 Uiso 1 1 calc R U . . .
H9AB H -0.3132 0.0299 0.5878 0.230 Uiso 1 1 calc R U . . .
H9AC H -0.2628 0.0833 0.6341 0.230 Uiso 1 1 calc R U . . .
C10A C -0.285(2) -0.0619(17) 0.6301(14) 0.35(2) Uani 1 1 d . U . . .
H10D H -0.2594 -0.0833 0.6135 0.518 Uiso 1 1 calc R U . . .
H10E H -0.3322 -0.0738 0.6088 0.518 Uiso 1 1 calc R U . . .
H10F H -0.2920 -0.0739 0.6677 0.518 Uiso 1 1 calc R U . . .
C11A C -0.2158(10) 0.0233(10) 0.8385(9) 0.108(5) Uani 1 1 d . U . . .
C12A C -0.2700(11) 0.0534(14) 0.8371(9) 0.145(9) Uani 1 1 d . U . . .
H12A H -0.2464 0.0960 0.8255 0.218 Uiso 1 1 calc R U . . .
H12B H -0.2847 0.0546 0.8738 0.218 Uiso 1 1 calc R U . . .
H12C H -0.3129 0.0285 0.8113 0.218 Uiso 1 1 calc R U . . .
C13A C -0.2578(12) -0.0441(11) 0.8415(10) 0.154(9) Uani 1 1 d . U . . .
H13D H -0.2945 -0.0610 0.8096 0.232 Uiso 1 1 calc R U . . .
H13E H -0.2817 -0.0519 0.8750 0.232 Uiso 1 1 calc R U . . .
H13F H -0.2252 -0.0644 0.8420 0.232 Uiso 1 1 calc R U . . .
C14A C -0.1626(10) 0.0505(13) 0.8867(8) 0.135(8) Uani 1 1 d . U . . .
H14D H -0.1247 0.0361 0.8859 0.202 Uiso 1 1 calc R U . . .
H14E H -0.1868 0.0375 0.9198 0.202 Uiso 1 1 calc R U . . .
H14F H -0.1408 0.0961 0.8868 0.202 Uiso 1 1 calc R U . . .
C15A C 0.0063(9) 0.1014(11) 0.7411(7) 0.113(6) Uani 1 1 d . U . . .
H15D H 0.0195 0.1246 0.7078 0.136 Uiso 1 1 calc R U . . .
H15E H 0.0273 0.1322 0.7731 0.136 Uiso 1 1 calc R U . . .
C16A C 0.1179(10) 0.0905(14) 0.7522(13) 0.194(10) Uani 1 1 d D U . . .
H16C H 0.1301 0.1276 0.7307 0.232 Uiso 1 1 calc R U . . .
H16D H 0.1298 0.1066 0.7911 0.232 Uiso 1 1 calc R U . . .
C17A C 0.1668(10) 0.0706(15) 0.7435(14) 0.199(10) Uani 1 1 d D U . . .
H17C H 0.1541 0.0508 0.7057 0.238 Uiso 1 1 calc R U . . .
H17D H 0.1608 0.0372 0.7685 0.238 Uiso 1 1 calc R U . . .
C18A C 0.2410(10) 0.1120(13) 0.7490(12) 0.162(9) Uani 1 1 d D U . . .
H18C H 0.2530 0.1434 0.7800 0.195 Uiso 1 1 calc R U . . .
H18D H 0.2542 0.1340 0.7152 0.195 Uiso 1 1 calc R U . . .
C19A C 0.3555(7) 0.1178(9) 0.7609(6) 0.101(5) Uani 1 1 d D U . . .
H19C H 0.3685 0.1507 0.7908 0.121 Uiso 1 1 calc R U . . .
H19D H 0.3648 0.1378 0.7259 0.121 Uiso 1 1 calc R U . . .
C20A C 0.4011(8) 0.0809(9) 0.7712(6) 0.094(4) Uani 1 1 d . U . . .
C21A C 0.4252(10) 0.0727(10) 0.8268(6) 0.113(5) Uani 1 1 d . U . . .
H21A H 0.4087 0.0868 0.8567 0.135 Uiso 1 1 calc R U . . .
C22A C 0.4694(11) 0.0462(13) 0.8362(8) 0.127(6) Uani 1 1 d . U . . .
C23A C 0.4926(9) 0.0228(9) 0.7945(7) 0.111(5) Uani 1 1 d . U . . .
H23A H 0.5237 0.0031 0.8017 0.133 Uiso 1 1 calc R U . . .
C24A C 0.4689(9) 0.0290(8) 0.7412(7) 0.096(4) Uani 1 1 d . U . . .
C25A C 0.4235(7) 0.0582(9) 0.7291(6) 0.089(4) Uani 1 1 d . U . . .
H25A H 0.4086 0.0621 0.6922 0.107 Uiso 1 1 calc R U . . .
C26A C 0.4977(14) 0.0344(17) 0.8958(9) 0.186(9) Uani 1 1 d . U . . .
C27A C 0.453(2) -0.0276(19) 0.9104(11) 0.270(16) Uani 1 1 d . U . . .
H27D H 0.4140 -0.0495 0.8809 0.406 Uiso 1 1 calc R U . . .
H27E H 0.4328 -0.0253 0.9443 0.406 Uiso 1 1 calc R U . . .
H27F H 0.4832 -0.0504 0.9159 0.406 Uiso 1 1 calc R U . . .
C28A C 0.4754(13) 0.0805(18) 0.9392(8) 0.207(11) Uani 1 1 d . U . . .
H28D H 0.4878 0.1212 0.9242 0.310 Uiso 1 1 calc R U . . .
H28E H 0.5026 0.0863 0.9754 0.310 Uiso 1 1 calc R U . . .
H28F H 0.4232 0.0599 0.9423 0.310 Uiso 1 1 calc R U . . .
C29A C 0.5744(14) 0.0673(19) 0.9067(10) 0.237(15) Uani 1 1 d . U . . .
H29D H 0.5968 0.0602 0.8754 0.355 Uiso 1 1 calc R U . . .
H29E H 0.5911 0.0525 0.9395 0.355 Uiso 1 1 calc R U . . .
H29F H 0.5882 0.1121 0.9127 0.355 Uiso 1 1 calc R U . . .
C30A C 0.4928(9) -0.0004(10) 0.6922(8) 0.106(4) Uani 1 1 d . U . . .
C31A C 0.5525(10) -0.0215(13) 0.7107(9) 0.153(8) Uani 1 1 d . U . . .
H31D H 0.5966 0.0149 0.7263 0.229 Uiso 1 1 calc R U . . .
H31E H 0.5630 -0.0408 0.6792 0.229 Uiso 1 1 calc R U . . .
H31F H 0.5355 -0.0518 0.7385 0.229 Uiso 1 1 calc R U . . .
C32A C 0.4241(9) -0.0604(10) 0.6634(9) 0.132(8) Uani 1 1 d . U . . .
H32D H 0.4022 -0.0898 0.6910 0.198 Uiso 1 1 calc R U . . .
H32E H 0.4398 -0.0806 0.6357 0.198 Uiso 1 1 calc R U . . .
H32F H 0.3883 -0.0475 0.6460 0.198 Uiso 1 1 calc R U . . .
C33A C 0.5243(10) 0.0526(10) 0.6494(7) 0.120(7) Uani 1 1 d . U . . .
H33D H 0.4848 0.0607 0.6317 0.180 Uiso 1 1 calc R U . . .
H33E H 0.5460 0.0381 0.6216 0.180 Uiso 1 1 calc R U . . .
H33F H 0.5615 0.0911 0.6689 0.180 Uiso 1 1 calc R U . . .
P1 P 0.0693(3) 0.2553(3) 0.0454(3) 0.123(2) Uani 1 1 d . U . . .
F1 F 0.1004(8) 0.2048(7) 0.0441(6) 0.183(6) Uani 1 1 d . U . . .
F2 F 0.0367(7) 0.3051(6) 0.0471(4) 0.136(4) Uani 1 1 d . U . . .
F3 F 0.1259(10) 0.2954(10) 0.0048(6) 0.208(6) Uani 1 1 d . U . . .
F4 F 0.0155(8) 0.2208(8) -0.0063(5) 0.173(6) Uani 1 1 d . U . . .
F5 F 0.0134(7) 0.2169(6) 0.0853(5) 0.131(3) Uani 1 1 d . U . . .
F6 F 0.1249(6) 0.2891(5) 0.0981(4) 0.112(4) Uani 1 1 d . U . . .
P2 P -0.1076(5) 0.2563(4) 0.4218(3) 0.169(3) Uani 1 1 d . U . . .
F7 F -0.0699(15) 0.1996(11) 0.4340(10) 0.278(9) Uani 1 1 d . U . . .
F8 F -0.1365(13) 0.3080(13) 0.4134(12) 0.297(10) Uani 1 1 d . U . . .
F9 F -0.0451(10) 0.2914(9) 0.4691(6) 0.208(7) Uani 1 1 d . U . . .
F10 F -0.0483(10) 0.2806(10) 0.3814(6) 0.221(7) Uani 1 1 d . U . . .
F11 F -0.1631(12) 0.2082(11) 0.3795(6) 0.258(9) Uani 1 1 d . U . . .
F12 F -0.1613(11) 0.2211(13) 0.4651(7) 0.282(10) Uani 1 1 d . U . . .
P3 P 0.2423(5) 0.2738(5) 0.4937(4) 0.175(4) Uani 1 1 d . U . . .
F13 F 0.2891(15) 0.2358(15) 0.4928(10) 0.281(10) Uani 1 1 d . U . . .
F14 F 0.1894(19) 0.3074(15) 0.4870(12) 0.346(12) Uani 1 1 d . U . . .
F15 F 0.2824(13) 0.3077(13) 0.4427(9) 0.295(11) Uani 1 1 d . U . . .
F16 F 0.1842(12) 0.2227(9) 0.4556(8) 0.256(9) Uani 1 1 d . U . . .
F17 F 0.2073(11) 0.2374(10) 0.5424(8) 0.220(7) Uani 1 1 d . U . . .
F18 F 0.3044(15) 0.3216(12) 0.5327(9) 0.367(14) Uani 1 1 d . U . . .
P4 P 0.4993(4) 0.2971(5) 0.0439(4) 0.189(4) Uani 1 1 d . U . . .
F19 F 0.4862(8) 0.2242(9) 0.0448(7) 0.209(6) Uani 1 1 d . U . . .
F20 F 0.5163(9) 0.3711(11) 0.0447(9) 0.229(7) Uani 1 1 d . U . . .
F21 F 0.5836(6) 0.3191(7) 0.0625(7) 0.178(6) Uani 1 1 d . U . . .
F22 F 0.5145(7) 0.2896(11) -0.0193(7) 0.232(8) Uani 1 1 d . U . . .
F23 F 0.4148(7) 0.2767(11) 0.0261(7) 0.234(8) Uani 1 1 d . U . . .
F24 F 0.4847(7) 0.2984(9) 0.1079(7) 0.187(6) Uani 1 1 d . U . . .
O13 O 0.5859(8) 0.2584(8) 0.4653(6) 0.141(5) Uani 1 1 d . U . . .
C102 C 0.5167(13) 0.2552(14) 0.4418(12) 0.164(9) Uani 1 1 d . U . . .
H102 H 0.5208 0.2824 0.4107 0.197 Uiso 1 1 calc R U . . .
C103 C 0.4644(17) 0.1891(18) 0.4283(15) 0.284(19) Uani 1 1 d . U . . .
H10G H 0.4542 0.1808 0.3885 0.426 Uiso 1 1 calc R U . . .
H10H H 0.4192 0.1808 0.4440 0.426 Uiso 1 1 calc R U . . .
H10I H 0.4851 0.1619 0.4436 0.426 Uiso 1 1 calc R U . . .
C104 C 0.4883(12) 0.2729(19) 0.4900(13) 0.219(15) Uani 1 1 d . U . . .
H10J H 0.4432 0.2376 0.4971 0.328 Uiso 1 1 calc R U . . .
H10K H 0.4787 0.3090 0.4822 0.328 Uiso 1 1 calc R U . . .
H10L H 0.5244 0.2835 0.5222 0.328 Uiso 1 1 calc R U . . .
C105 C 0.6289(15) 0.2466(13) 0.4289(11) 0.170(10) Uani 1 1 d . U . . .
H105 H 0.5999 0.2267 0.3929 0.204 Uiso 1 1 calc R U . . .
C106 C 0.6606(18) 0.2058(18) 0.4554(14) 0.230(15) Uani 1 1 d . U . . .
H10M H 0.6705 0.2161 0.4951 0.344 Uiso 1 1 calc R U . . .
H10N H 0.7059 0.2130 0.4405 0.344 Uiso 1 1 calc R U . . .
H10O H 0.6259 0.1618 0.4480 0.344 Uiso 1 1 calc R U . . .
C107 C 0.6924(17) 0.3041(14) 0.4219(11) 0.249(17) Uani 1 1 d . U . . .
H10P H 0.6783 0.3291 0.3965 0.374 Uiso 1 1 calc R U . . .
H10Q H 0.7291 0.2940 0.4071 0.374 Uiso 1 1 calc R U . . .
H10R H 0.7126 0.3279 0.4574 0.374 Uiso 1 1 calc R U . . .
N9 N 0.2321(13) 0.1600(13) 0.0833(12) 0.212(12) Uani 1 1 d . U . . .
C108 C 0.2608(19) 0.2151(18) 0.0856(13) 0.196(13) Uani 1 1 d . U . . .
C109 C 0.2837(16) 0.2788(14) 0.0798(13) 0.226(15) Uani 1 1 d . U . . .
H10S H 0.2523 0.2846 0.0502 0.339 Uiso 1 1 calc R U . . .
H10T H 0.3340 0.2973 0.0710 0.339 Uiso 1 1 calc R U . . .
H10U H 0.2810 0.2991 0.1141 0.339 Uiso 1 1 calc R U . . .
N10 N -0.2274(9) 0.3081(8) 0.0431(6) 0.118(6) Uani 1 1 d . U . . .
C110 C -0.2786(12) 0.2688(10) 0.0417(8) 0.113(7) Uani 1 1 d . U . . .
C111 C -0.3471(12) 0.2084(13) 0.0377(9) 0.205(16) Uani 1 1 d . U . . .
H11D H -0.3415 0.1770 0.0145 0.307 Uiso 1 1 calc R U . . .
H11E H -0.3882 0.2153 0.0216 0.307 Uiso 1 1 calc R U . . .
H11F H -0.3559 0.1935 0.0743 0.307 Uiso 1 1 calc R U . . .
C56B C 0.471(2) 0.246(2) 0.868(2) 0.144(14) Uani 0.315(16) 1 d D U P A 2
H56C H 0.4956 0.2205 0.8576 0.173 Uiso 0.315(16) 1 calc R U P A 2
H56D H 0.4966 0.2707 0.9025 0.173 Uiso 0.315(16) 1 calc R U P A 2
O3B O 0.398(2) 0.206(2) 0.8757(17) 0.136(14) Uani 0.315(16) 1 d D U P A 2
C55B C 0.3812(19) 0.214(3) 0.9290(18) 0.143(15) Uani 0.315(16) 1 d D U P A 2
H55C H 0.3944 0.2587 0.9394 0.172 Uiso 0.315(16) 1 calc R U P A 2
H55D H 0.4055 0.1981 0.9567 0.172 Uiso 0.315(16) 1 calc R U P A 2
C61B C 0.295(3) 0.1600(16) 0.6029(19) 0.127(9) Uani 0.53(2) 1 d D U P B 2
H61C H 0.2641 0.1494 0.5674 0.152 Uiso 0.53(2) 1 calc R U P B 2
H61D H 0.3458 0.1848 0.5949 0.152 Uiso 0.53(2) 1 calc R U P B 2
C60B C 0.2749(17) 0.2032(18) 0.6368(13) 0.118(8) Uani 0.53(2) 1 d D U P B 2
H60C H 0.2676 0.2333 0.6128 0.142 Uiso 0.53(2) 1 calc R U P B 2
H60D H 0.2283 0.1781 0.6512 0.142 Uiso 0.53(2) 1 calc R U P B 2
O5B O 0.3307(13) 0.2383(13) 0.6833(14) 0.146(10) Uani 0.53(2) 1 d D U P B 2


_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 C43 1.40(2) . ?
O1 C46 1.37(2) . ?
O2 C53 1.363(17) . ?
O2 C54 1.439(18) . ?
O3 C55 1.410(19) . ?
O3 C56 1.472(19) . ?
O4 C57 1.45(2) . ?
O4 C58 1.409(19) . ?
O5 C59 1.47(2) . ?
O5 C60 1.45(2) . ?
O6 C61 1.425(19) . ?
O6 C62 1.373(19) . ?
N3 C34 1.246(17) . ?
N3 C67 1.449(17) . ?
N4 C35 1.313(15) . ?
N4 C39 1.372(16) . ?
N5 C47 1.319(18) . ?
N5 C48 1.436(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.480(17) . ?
C35 C36 1.447(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.349(18) . ?
C37 C38 1.386(17) . ?
C37 C40 1.502(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.427(18) . ?
C39 C47 1.436(18) . ?
C40 C41 1.30(2) . ?
C40 C45 1.44(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.39(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.40(2) . ?
C43 C44 1.36(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.44(2) . ?
C45 H45 0.9500 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C47 H47 0.9500 . ?
C48 C49 1.396(19) . ?
C48 C53 1.38(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(19) . ?
C50 H50 0.9500 . ?
C50 C51 1.38(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.37(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(18) . ?
C54 H54E 0.9900 . ?
C54 H54F 0.9900 . ?
C54 C55 1.47(2) . ?
C55 H55E 0.9900 . ?
C55 H55F 0.9900 . ?
C56 H56E 0.9900 . ?
C56 H56F 0.9900 . ?
C56 C57 1.51(2) . ?
C57 H57E 0.9900 . ?
C57 H57F 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C58 C59 1.54(3) . ?
C59 H59E 0.9900 . ?
C59 H59F 0.9900 . ?
C60 H60E 0.9900 . ?
C60 H60F 0.9900 . ?
C60 C61 1.47(2) . ?
C61 H61E 0.9900 . ?
C61 H61F 0.9900 . ?
C62 C63 1.40(2) . ?
C62 C67 1.42(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.36(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.37(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.39(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.34(2) . ?
O1A C43A 1.462(19) . ?
O1A C46A 1.409(19) . ?
O2A C53A 1.408(16) . ?
O2A C54A 1.421(16) . ?
O3A C55A 1.425(17) . ?
O3A C56A 1.423(18) . ?
O4A C57A 1.410(16) . ?
O4A C58A 1.417(16) . ?
O5A C59A 1.47(2) . ?
O5A C60A 1.47(2) . ?
O6A C61A 1.48(2) . ?
O6A C62A 1.32(2) . ?
O6A C61B 1.47(2) . ?
N3A C34A 1.29(2) . ?
N3A C67A 1.50(2) . ?
N4A C35A 1.324(18) . ?
N4A C39A 1.349(18) . ?
N5A C47A 1.29(2) . ?
N5A C48A 1.45(2) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.46(2) . ?
C35A C36A 1.41(2) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.39(2) . ?
C37A C38A 1.35(2) . ?
C37A C40A 1.52(2) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.35(2) . ?
C39A C47A 1.50(2) . ?
C40A C41A 1.39(2) . ?
C40A C45A 1.36(2) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.38(2) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.36(2) . ?
C43A C44A 1.37(2) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.44(2) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.41(3) . ?
C48A C53A 1.44(3) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.44(3) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.30(4) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.42(4) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.41(3) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C55A 1.47(3) . ?
C54A C55B 1.47(3) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C56A C57A 1.49(2) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C56B 1.47(3) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C58A C59A 1.56(3) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A O5B 1.49(2) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.53(5) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.391(11) . ?
C62A C67A 1.390(11) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.389(11) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.393(11) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.394(11) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.388(11) . ?
O7 C77 1.37(3) . ?
O7 C80 1.45(3) . ?
O8 C87 1.39(2) . ?
O8 C88 1.43(3) . ?
O9 C89 1.44(3) . ?
O9 C90 1.36(3) . ?
O10 C91 1.40(3) . ?
O10 C92 1.46(3) . ?
O11 C93 1.14(3) . ?
O11 C94 1.45(3) . ?
O12 C95 1.42(2) . ?
O12 C96 1.385(18) . ?
N6 C68 1.273(18) . ?
N6 C101 1.441(16) . ?
N7 C69 1.325(16) . ?
N7 C73 1.356(16) . ?
N8 C81 1.24(2) . ?
N8 C82 1.435(19) . ?
C68 H68 0.9500 . ?
C68 C69 1.468(19) . ?
C69 C70 1.36(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.433(19) . ?
C71 C72 1.42(2) . ?
C71 C74 1.52(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.38(2) . ?
C73 C81 1.50(2) . ?
C74 C75 1.35(3) . ?
C74 C79 1.37(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.47(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.31(3) . ?
C77 C78 1.27(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.44(3) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 0.9500 . ?
C82 C83 1.34(2) . ?
C82 C87 1.34(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.39(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.40(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.42(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.35(2) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.43(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.27(3) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.49(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.48(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.421(19) . ?
C96 C101 1.37(2) . ?
C97 H97 0.9500 . ?
C97 C98 1.37(2) . ?
C98 H98 0.9500 . ?
C98 C99 1.37(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.377(18) . ?
C100 H100 0.9500 . ?
C100 C101 1.409(19) . ?
O7A C76A 1.39(3) . ?
O7A C79A 1.51(4) . ?
O8A C86A 1.350(14) . ?
O8A C87A 1.369(14) . ?
O9A C88A 1.352(14) . ?
O9A C89A 1.351(16) . ?
O10A C90A 1.334(15) . ?
O10A C91A 1.347(15) . ?
O11A C92A 1.361(16) . ?
O11A C93A 1.394(15) . ?
O12A C94A 1.355(16) . ?
O12A C95A 1.339(15) . ?
N6A C00A 1.50(3) . ?
N6A C01A 1.36(4) . ?
N7A C68A 1.36(2) . ?
N7A C72A 1.38(3) . ?
N8A C80A 1.25(3) . ?
N8A C81A 1.44(2) . ?
C68A C69A 1.47(4) . ?
C68A C01A 1.56(4) . ?
C69A H69A 0.9500 . ?
C69A C70A 1.35(4) . ?
C70A C71A 1.45(3) . ?
C70A C73A 1.49(4) . ?
C71A H71A 0.9500 . ?
C71A C72A 1.33(3) . ?
C72A C80A 1.38(3) . ?
C73A C74A 1.39(3) . ?
C73A C78A 1.40(4) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.45(4) . ?
C75A H75A 0.9500 . ?
C75A C76A 1.39(4) . ?
C76A C77A 1.32(3) . ?
C77A H77A 0.9500 . ?
C77A C78A 1.37(4) . ?
C78A H78A 0.9500 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C80A H80D 0.9500 . ?
C81A C82A 1.43(3) . ?
C81A C86A 1.31(3) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.41(2) . ?
C83A H83A 0.9500 . ?
C83A C84A 1.24(4) . ?
C84A H84A 0.9500 . ?
C84A C85A 1.42(3) . ?
C85A H85A 0.9500 . ?
C85A C86A 1.46(2) . ?
C87A H87A 0.9900 . ?
C87A H87B 0.9900 . ?
C87A C88A 1.38(2) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.395(19) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C91A C92A 1.39(2) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C93A C94A 1.418(19) . ?
C94A H94C 0.9900 . ?
C94A H94D 0.9900 . ?
C95A C96A 1.37(3) . ?
C95A C00A 1.35(4) . ?
C96A H96A 0.9500 . ?
C96A C97A 1.40(3) . ?
C97A H97A 0.9500 . ?
C97A C98A 1.40(4) . ?
C98A H98A 0.9500 . ?
C98A C99A 1.40(4) . ?
C99A H99A 0.9500 . ?
C99A C00A 1.32(3) . ?
C01A H01A 0.9500 . ?
N1 H1A 0.9900 . ?
N1 H1B 0.9900 . ?
N1 C16 1.474(19) . ?
N1 C17 1.542(16) . ?
N2 H2A 0.9900 . ?
N2 H2B 0.9900 . ?
N2 C19 1.481(18) . ?
N2 C1A 1.567(14) . ?
C2 C3 1.339(17) . ?
C2 C7 1.350(17) . ?
C2 C16 1.513(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(18) . ?
C4 C5 1.414(18) . ?
C4 C8 1.533(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.436(18) . ?
C6 C7 1.374(18) . ?
C6 C12 1.504(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.50(2) . ?
C8 C10 1.50(2) . ?
C8 C11 1.50(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.48(3) . ?
C12 C14 1.50(3) . ?
C12 C15 1.36(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.49(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.488(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C20 1.512(18) . ?
C20 C21 1.378(17) . ?
C20 C25 1.354(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(18) . ?
C22 C23 1.380(17) . ?
C22 C26 1.532(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(17) . ?
C24 C25 1.477(19) . ?
C24 C30 1.505(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.61(3) . ?
C26 C28 1.51(3) . ?
C26 C29 1.46(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.53(2) . ?
C30 C32 1.60(3) . ?
C30 C33 1.58(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N1A H1AC 0.9900 . ?
N1A H1AD 0.9900 . ?
N1A C15A 1.47(2) . ?
N1A C16A 1.44(2) . ?
N2A H2AA 0.9900 . ?
N2A H2AB 0.9900 . ?
N2A C18A 1.46(3) . ?
N2A C19A 1.447(17) . ?
C1B C2A 1.35(2) . ?
C1B C6A 1.36(2) . ?
C1B C15A 1.50(2) . ?
C2A H2AC 0.9500 . ?
C2A C3A 1.42(2) . ?
C3A C4A 1.37(3) . ?
C3A C7A 1.55(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.39(2) . ?
C5A C6A 1.37(2) . ?
C5A C11A 1.51(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.43(3) . ?
C7A C9A 1.45(3) . ?
C7A C10A 1.56(5) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.56(2) . ?
C11A C13A 1.46(3) . ?
C11A C14A 1.46(3) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9900 . ?
C15A H15E 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.31(2) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.40(2) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.54(3) . ?
C20A C21A 1.46(2) . ?
C20A C25A 1.36(2) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.32(3) . ?
C22A C23A 1.37(3) . ?
C22A C26A 1.60(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.39(2) . ?
C24A C25A 1.40(3) . ?
C24A C30A 1.60(3) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.44(5) . ?
C26A C28A 1.74(5) . ?
C26A C29A 1.42(3) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A C31A 1.55(3) . ?
C30A C32A 1.60(3) . ?
C30A C33A 1.61(2) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
P1 F1 1.588(15) . ?
P1 F2 1.591(13) . ?
P1 F3 1.601(19) . ?
P1 F4 1.555(13) . ?
P1 F5 1.570(15) . ?
P1 F6 1.586(11) . ?
P2 F7 1.84(2) . ?
P2 F8 1.59(3) . ?
P2 F9 1.565(17) . ?
P2 F10 1.565(17) . ?
P2 F11 1.513(18) . ?
P2 F12 1.588(19) . ?
P3 F13 1.58(2) . ?
P3 F14 1.60(2) . ?
P3 F15 1.61(2) . ?
P3 F16 1.506(19) . ?
P3 F17 1.54(2) . ?
P3 F18 1.52(2) . ?
P4 F19 1.64(2) . ?
P4 F20 1.64(2) . ?
P4 F21 1.595(15) . ?
P4 F22 1.633(18) . ?
P4 F23 1.601(16) . ?
P4 F24 1.634(17) . ?
O13 C102 1.45(3) . ?
O13 C105 1.42(3) . ?
C102 H102 1.0000 . ?
C102 C103 1.48(5) . ?
C102 C104 1.49(3) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 H105 1.0000 . ?
C105 C106 1.51(4) . ?
C105 C107 1.46(4) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
N9 C108 1.18(5) . ?
C108 C109 1.39(5) . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
N10 C110 1.06(2) . ?
C110 C111 1.51(3) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C56B O3B 1.419(19) . ?
O3B C55B 1.418(18) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C60B 1.52(4) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B O5B 1.48(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C46 O1 C43 115.5(17) . . ?
C53 O2 C54 120.0(11) . . ?
C55 O3 C56 114.7(11) . . ?
C58 O4 C57 113.4(15) . . ?
C60 O5 C59 108.8(13) . . ?
C62 O6 C61 115.4(12) . . ?
C34 N3 C67 115.6(10) . . ?
C35 N4 C39 119.4(10) . . ?
C47 N5 C48 114.9(11) . . ?
N3 C34 H34 119.7 . . ?
N3 C34 C35 120.7(11) . . ?
C35 C34 H34 119.7 . . ?
N4 C35 C34 118.1(10) . . ?
N4 C35 C36 122.3(12) . . ?
C36 C35 C34 119.6(11) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(11) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C38 119.3(11) . . ?
C36 C37 C40 118.0(11) . . ?
C38 C37 C40 122.6(12) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(11) . . ?
C39 C38 H38 120.0 . . ?
N4 C39 C38 119.8(11) . . ?
N4 C39 C47 119.9(11) . . ?
C38 C39 C47 120.3(12) . . ?
C41 C40 C37 125.3(14) . . ?
C41 C40 C45 116.7(12) . . ?
C45 C40 C37 117.9(12) . . ?
C40 C41 H41 116.4 . . ?
C40 C41 C42 127.1(17) . . ?
C42 C41 H41 116.4 . . ?
C41 C42 H42 122.2 . . ?
C41 C42 C43 115.5(15) . . ?
C43 C42 H42 122.2 . . ?
C42 C43 O1 115.8(16) . . ?
C44 C43 O1 122.1(17) . . ?
C44 C43 C42 121.4(14) . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(16) . . ?
C45 C44 H44 120.5 . . ?
C40 C45 H45 120.5 . . ?
C44 C45 C40 119.0(15) . . ?
C44 C45 H45 120.5 . . ?
O1 C46 H46D 109.5 . . ?
O1 C46 H46E 109.5 . . ?
O1 C46 H46F 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
N5 C47 C39 119.3(13) . . ?
N5 C47 H47 120.3 . . ?
C39 C47 H47 120.3 . . ?
C49 C48 N5 122.8(12) . . ?
C53 C48 N5 115.7(13) . . ?
C53 C48 C49 121.3(12) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.9(13) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.9 . . ?
C51 C50 C49 118.1(14) . . ?
C51 C50 H50 120.9 . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 122.0(13) . . ?
C52 C51 H51 119.0 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.3(14) . . ?
C53 C52 H52 119.8 . . ?
O2 C53 C48 116.8(11) . . ?
O2 C53 C52 125.0(13) . . ?
C48 C53 C52 118.2(14) . . ?
O2 C54 H54E 109.5 . . ?
O2 C54 H54F 109.5 . . ?
O2 C54 C55 110.5(14) . . ?
H54E C54 H54F 108.1 . . ?
C55 C54 H54E 109.5 . . ?
C55 C54 H54F 109.5 . . ?
O3 C55 C54 106.8(13) . . ?
O3 C55 H55E 110.4 . . ?
O3 C55 H55F 110.4 . . ?
C54 C55 H55E 110.4 . . ?
C54 C55 H55F 110.4 . . ?
H55E C55 H55F 108.6 . . ?
O3 C56 H56E 110.2 . . ?
O3 C56 H56F 110.2 . . ?
O3 C56 C57 107.6(12) . . ?
H56E C56 H56F 108.5 . . ?
C57 C56 H56E 110.2 . . ?
C57 C56 H56F 110.2 . . ?
O4 C57 C56 104.9(15) . . ?
O4 C57 H57E 110.8 . . ?
O4 C57 H57F 110.8 . . ?
C56 C57 H57E 110.8 . . ?
C56 C57 H57F 110.8 . . ?
H57E C57 H57F 108.8 . . ?
O4 C58 H58C 108.6 . . ?
O4 C58 H58D 108.6 . . ?
O4 C58 C59 114.8(16) . . ?
H58C C58 H58D 107.6 . . ?
C59 C58 H58C 108.6 . . ?
C59 C58 H58D 108.6 . . ?
O5 C59 C58 105.5(17) . . ?
O5 C59 H59E 110.6 . . ?
O5 C59 H59F 110.6 . . ?
C58 C59 H59E 110.6 . . ?
C58 C59 H59F 110.6 . . ?
H59E C59 H59F 108.8 . . ?
O5 C60 H60E 109.7 . . ?
O5 C60 H60F 109.7 . . ?
O5 C60 C61 109.9(13) . . ?
H60E C60 H60F 108.2 . . ?
C61 C60 H60E 109.7 . . ?
C61 C60 H60F 109.7 . . ?
O6 C61 C60 109.1(14) . . ?
O6 C61 H61E 109.8 . . ?
O6 C61 H61F 109.9 . . ?
C60 C61 H61E 109.9 . . ?
C60 C61 H61F 109.9 . . ?
H61E C61 H61F 108.3 . . ?
O6 C62 C63 122.7(15) . . ?
O6 C62 C67 117.2(13) . . ?
C63 C62 C67 120.0(16) . . ?
C62 C63 H63 122.3 . . ?
C64 C63 C62 115.4(17) . . ?
C64 C63 H63 122.3 . . ?
C63 C64 H64 115.4 . . ?
C63 C64 C65 129.2(18) . . ?
C65 C64 H64 115.4 . . ?
C64 C65 H65 124.6 . . ?
C64 C65 C66 110.9(17) . . ?
C66 C65 H65 124.6 . . ?
C65 C66 H66 116.5 . . ?
C67 C66 C65 126.9(18) . . ?
C67 C66 H66 116.5 . . ?
C62 C67 N3 119.3(14) . . ?
C66 C67 N3 123.4(16) . . ?
C66 C67 C62 117.3(14) . . ?
C46A O1A C43A 112.4(13) . . ?
C53A O2A C54A 112.1(18) . . ?
C56A O3A C55A 114(2) . . ?
C57A O4A C58A 110(2) . . ?
C60A O5A C59A 120(3) . . ?
C62A O6A C61A 98(3) . . ?
C62A O6A C61B 124(2) . . ?
C34A N3A C67A 115.1(13) . . ?
C35A N4A C39A 116.2(12) . . ?
C47A N5A C48A 112.6(14) . . ?
N3A C34A H34A 119.8 . . ?
N3A C34A C35A 120.5(13) . . ?
C35A C34A H34A 119.8 . . ?
N4A C35A C34A 119.2(13) . . ?
N4A C35A C36A 123.3(15) . . ?
C36A C35A C34A 117.5(12) . . ?
C35A C36A H36A 120.4 . . ?
C37A C36A C35A 119.3(12) . . ?
C37A C36A H36A 120.4 . . ?
C36A C37A C40A 119.9(13) . . ?
C38A C37A C36A 115.0(13) . . ?
C38A C37A C40A 125.0(15) . . ?
C37A C38A H38A 118.1 . . ?
C39A C38A C37A 123.8(15) . . ?
C39A C38A H38A 118.1 . . ?
N4A C39A C38A 122.3(13) . . ?
N4A C39A C47A 115.9(12) . . ?
C38A C39A C47A 121.5(14) . . ?
C41A C40A C37A 121.0(15) . . ?
C45A C40A C37A 119.6(14) . . ?
C45A C40A C41A 119.1(13) . . ?
C40A C41A H41A 117.6 . . ?
C42A C41A C40A 124.8(17) . . ?
C42A C41A H41A 117.6 . . ?
C41A C42A H42A 123.9 . . ?
C43A C42A C41A 112.3(16) . . ?
C43A C42A H42A 123.9 . . ?
C42A C43A O1A 108.6(14) . . ?
C42A C43A C44A 128.7(14) . . ?
C44A C43A O1A 122.7(16) . . ?
C43A C44A H44A 122.5 . . ?
C43A C44A C45A 115.0(17) . . ?
C45A C44A H44A 122.5 . . ?
C40A C45A C44A 120.0(16) . . ?
C40A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
O1A C46A H46A 109.5 . . ?
O1A C46A H46B 109.5 . . ?
O1A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
N5A C47A C39A 121.2(15) . . ?
N5A C47A H47A 119.4 . . ?
C39A C47A H47A 119.4 . . ?
C49A C48A N5A 121(2) . . ?
C49A C48A C53A 122.4(18) . . ?
C53A C48A N5A 117(2) . . ?
C48A C49A H49A 120.7 . . ?
C48A C49A C50A 119(3) . . ?
C50A C49A H49A 120.7 . . ?
C49A C50A H50A 121.1 . . ?
C51A C50A C49A 118(3) . . ?
C51A C50A H50A 121.1 . . ?
C50A C51A H51A 116.9 . . ?
C50A C51A C52A 126(2) . . ?
C52A C51A H51A 116.9 . . ?
C51A C52A H52A 120.7 . . ?
C53A C52A C51A 119(2) . . ?
C53A C52A H52A 120.7 . . ?
O2A C53A C48A 115.3(18) . . ?
O2A C53A C52A 129(2) . . ?
C52A C53A C48A 116(2) . . ?
O2A C54A H54A 109.7 . . ?
O2A C54A H54B 109.7 . . ?
O2A C54A H54C 107.5 . . ?
O2A C54A H54D 107.5 . . ?
O2A C54A C55A 110(2) . . ?
O2A C54A C55B 119(3) . . ?
H54A C54A H54B 108.2 . . ?
H54C C54A H54D 107.0 . . ?
C55A C54A H54A 109.7 . . ?
C55A C54A H54B 109.7 . . ?
C55B C54A H54C 107.5 . . ?
C55B C54A H54D 107.5 . . ?
O3A C55A C54A 118(3) . . ?
O3A C55A H55A 107.7 . . ?
O3A C55A H55B 107.7 . . ?
C54A C55A H55A 107.7 . . ?
C54A C55A H55B 107.7 . . ?
H55A C55A H55B 107.1 . . ?
O3A C56A H56A 110.5 . . ?
O3A C56A H56B 110.5 . . ?
O3A C56A C57A 106(2) . . ?
H56A C56A H56B 108.6 . . ?
C57A C56A H56A 110.5 . . ?
C57A C56A H56B 110.5 . . ?
O4A C57A C56A 108(2) . . ?
O4A C57A H57A 110.0 . . ?
O4A C57A H57B 110.0 . . ?
O4A C57A H57C 104.9 . . ?
O4A C57A H57D 104.9 . . ?
O4A C57A C56B 130(3) . . ?
C56A C57A H57A 110.0 . . ?
C56A C57A H57B 110.0 . . ?
H57A C57A H57B 108.4 . . ?
H57C C57A H57D 105.8 . . ?
C56B C57A H57C 104.9 . . ?
C56B C57A H57D 104.9 . . ?
O4A C58A H58A 111.1 . . ?
O4A C58A H58B 111.1 . . ?
O4A C58A C59A 103(2) . . ?
H58A C58A H58B 109.0 . . ?
C59A C58A H58A 111.1 . . ?
C59A C58A H58B 111.1 . . ?
O5A C59A C58A 118(2) . . ?
O5A C59A H59A 107.8 . . ?
O5A C59A H59B 107.8 . . ?
C58A C59A H59A 107.8 . . ?
C58A C59A H59B 107.8 . . ?
C58A C59A H59C 111.9 . . ?
C58A C59A H59D 111.9 . . ?
H59A C59A H59B 107.1 . . ?
H59C C59A H59D 109.6 . . ?
O5B C59A C58A 99(2) . . ?
O5B C59A H59C 111.9 . . ?
O5B C59A H59D 111.9 . . ?
O5A C60A H60A 107.2 . . ?
O5A C60A H60B 107.2 . . ?
O5A C60A C61A 121(3) . . ?
H60A C60A H60B 106.8 . . ?
C61A C60A H60A 107.2 . . ?
C61A C60A H60B 107.2 . . ?
O6A C61A C60A 116(3) . . ?
O6A C61A H61A 108.2 . . ?
O6A C61A H61B 108.2 . . ?
C60A C61A H61A 108.2 . . ?
C60A C61A H61B 108.2 . . ?
H61A C61A H61B 107.3 . . ?
O6A C62A C63A 123.9(17) . . ?
O6A C62A C67A 116.0(15) . . ?
C67A C62A C63A 119.9(19) . . ?
C62A C63A H63A 122.2 . . ?
C64A C63A C62A 116(2) . . ?
C64A C63A H63A 122.2 . . ?
C63A C64A H64A 116.2 . . ?
C63A C64A C65A 128(2) . . ?
C65A C64A H64A 116.2 . . ?
C64A C65A H65A 123.4 . . ?
C64A C65A C66A 113(2) . . ?
C66A C65A H65A 123.4 . . ?
C65A C66A H66A 118.8 . . ?
C67A C66A C65A 122(2) . . ?
C67A C66A H66A 118.8 . . ?
C62A C67A N3A 116.3(15) . . ?
C66A C67A N3A 122.7(15) . . ?
C66A C67A C62A 121(2) . . ?
C77 O7 C80 115(2) . . ?
C87 O8 C88 119.9(15) . . ?
C90 O9 C89 112.9(16) . . ?
C91 O10 C92 115(3) . . ?
C93 O11 C94 120(2) . . ?
C96 O12 C95 115.6(13) . . ?
C68 N6 C101 118.5(10) . . ?
C69 N7 C73 115.1(11) . . ?
C81 N8 C82 121.5(16) . . ?
N6 C68 H68 119.1 . . ?
N6 C68 C69 121.8(12) . . ?
C69 C68 H68 119.1 . . ?
N7 C69 C68 116.8(12) . . ?
N7 C69 C70 126.8(13) . . ?
C70 C69 C68 116.4(12) . . ?
C69 C70 H70 121.1 . . ?
C69 C70 C71 117.7(13) . . ?
C71 C70 H70 121.1 . . ?
C70 C71 C74 122.4(14) . . ?
C72 C71 C70 117.2(13) . . ?
C72 C71 C74 120.3(14) . . ?
C71 C72 H72 121.2 . . ?
C73 C72 C71 117.5(13) . . ?
C73 C72 H72 121.2 . . ?
N7 C73 C72 125.1(13) . . ?
N7 C73 C81 116.7(13) . . ?
C72 C73 C81 117.4(13) . . ?
C75 C74 C71 117.2(17) . . ?
C75 C74 C79 122.6(18) . . ?
C79 C74 C71 120.2(18) . . ?
C74 C75 H75 122.3 . . ?
C74 C75 C76 115(2) . . ?
C76 C75 H75 122.3 . . ?
C75 C76 H76 119.0 . . ?
C77 C76 C75 122(2) . . ?
C77 C76 H76 118.9 . . ?
C76 C77 O7 123(3) . . ?
C78 C77 O7 117(3) . . ?
C78 C77 C76 120(2) . . ?
C77 C78 H78 118.2 . . ?
C77 C78 C79 124(2) . . ?
C79 C78 H78 118.2 . . ?
C74 C79 C78 116(2) . . ?
C74 C79 H79 122.0 . . ?
C78 C79 H79 122.0 . . ?
O7 C80 H80A 109.5 . . ?
O7 C80 H80B 109.5 . . ?
O7 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N8 C81 C73 123.2(16) . . ?
N8 C81 H81 118.4 . . ?
C73 C81 H81 118.4 . . ?
C83 C82 N8 120.6(19) . . ?
C87 C82 N8 121.2(19) . . ?
C87 C82 C83 118.2(17) . . ?
C82 C83 H83 116.8 . . ?
C82 C83 C84 126(2) . . ?
C84 C83 H83 116.9 . . ?
C83 C84 H84 124.4 . . ?
C83 C84 C85 111(2) . . ?
C85 C84 H84 124.4 . . ?
C84 C85 H85 117.2 . . ?
C84 C85 C86 125.6(19) . . ?
C86 C85 H85 117.2 . . ?
C85 C86 H86 122.6 . . ?
C87 C86 C85 115(2) . . ?
C87 C86 H86 122.6 . . ?
C82 C87 O8 116.2(15) . . ?
C82 C87 C86 124(2) . . ?
C86 C87 O8 120(2) . . ?
O8 C88 H88A 108.9 . . ?
O8 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
C89 C88 O8 113.2(19) . . ?
C89 C88 H88A 108.9 . . ?
C89 C88 H88B 108.9 . . ?
O9 C89 H89A 109.4 . . ?
O9 C89 H89B 109.4 . . ?
C88 C89 O9 111.4(17) . . ?
C88 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
O9 C90 H90A 110.1 . . ?
O9 C90 H90B 110.1 . . ?
H90A C90 H90B 108.4 . . ?
C91 C90 O9 108(2) . . ?
C91 C90 H90A 110.1 . . ?
C91 C90 H90B 110.1 . . ?
O10 C91 H91A 105.4 . . ?
O10 C91 H91B 105.4 . . ?
C90 C91 O10 128(3) . . ?
C90 C91 H91A 105.4 . . ?
C90 C91 H91B 105.4 . . ?
H91A C91 H91B 106.0 . . ?
O10 C92 H92A 110.5 . . ?
O10 C92 H92B 110.5 . . ?
O10 C92 C93 106(3) . . ?
H92A C92 H92B 108.7 . . ?
C93 C92 H92A 110.5 . . ?
C93 C92 H92B 110.5 . . ?
O11 C93 C92 115(3) . . ?
O11 C93 H93A 108.6 . . ?
O11 C93 H93B 108.6 . . ?
C92 C93 H93A 108.6 . . ?
C92 C93 H93B 108.6 . . ?
H93A C93 H93B 107.6 . . ?
O11 C94 H94A 109.0 . . ?
O11 C94 H94B 109.0 . . ?
O11 C94 C95 113(2) . . ?
H94A C94 H94B 107.8 . . ?
C95 C94 H94A 109.0 . . ?
C95 C94 H94B 109.0 . . ?
O12 C95 C94 104.5(17) . . ?
O12 C95 H95A 110.9 . . ?
O12 C95 H95B 110.8 . . ?
C94 C95 H95A 110.8 . . ?
C94 C95 H95B 110.9 . . ?
H95A C95 H95B 108.9 . . ?
O12 C96 C97 121.7(14) . . ?
C101 C96 O12 119.9(12) . . ?
C101 C96 C97 118.3(14) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 C96 120.2(16) . . ?
C98 C97 H97 119.9 . . ?
C97 C98 H98 119.1 . . ?
C99 C98 C97 121.8(14) . . ?
C99 C98 H98 119.1 . . ?
C98 C99 H99 120.8 . . ?
C98 C99 C100 118.3(15) . . ?
C100 C99 H99 120.8 . . ?
C99 C100 H100 119.4 . . ?
C99 C100 C101 121.3(15) . . ?
C101 C100 H100 119.4 . . ?
C96 C101 N6 119.8(12) . . ?
C96 C101 C100 120.0(13) . . ?
C100 C101 N6 119.9(13) . . ?
C76A O7A C79A 111(2) . . ?
C86A O8A C87A 113.1(18) . . ?
C89A O9A C88A 116.9(17) . . ?
C90A O10A C91A 121(3) . . ?
C92A O11A C93A 118(3) . . ?
C95A O12A C94A 121(2) . . ?
C01A N6A C00A 119.0(18) . . ?
C68A N7A C72A 119(2) . . ?
C80A N8A C81A 122(2) . . ?
N7A C68A C69A 122(3) . . ?
N7A C68A C01A 117(2) . . ?
C69A C68A C01A 120.2(18) . . ?
C68A C69A H69A 121.0 . . ?
C70A C69A C68A 118.0(19) . . ?
C70A C69A H69A 121.0 . . ?
C69A C70A C71A 116(2) . . ?
C69A C70A C73A 121(2) . . ?
C71A C70A C73A 123(3) . . ?
C70A C71A H71A 117.5 . . ?
C72A C71A C70A 125(3) . . ?
C72A C71A H71A 117.5 . . ?
N7A C72A C80A 116(2) . . ?
C71A C72A N7A 119(2) . . ?
C71A C72A C80A 125(3) . . ?
C74A C73A C70A 121(3) . . ?
C74A C73A C78A 121(3) . . ?
C78A C73A C70A 117(2) . . ?
C73A C74A H74A 121.6 . . ?
C73A C74A C75A 117(3) . . ?
C75A C74A H74A 121.6 . . ?
C74A C75A H75A 119.9 . . ?
C76A C75A C74A 120(2) . . ?
C76A C75A H75A 119.9 . . ?
C75A C76A O7A 111(2) . . ?
C77A C76A O7A 129(4) . . ?
C77A C76A C75A 119(3) . . ?
C76A C77A H77A 117.8 . . ?
C76A C77A C78A 124(4) . . ?
C78A C77A H77A 117.8 . . ?
C73A C78A H78A 121.1 . . ?
C77A C78A C73A 118(2) . . ?
C77A C78A H78A 121.1 . . ?
O7A C79A H79A 109.5 . . ?
O7A C79A H79B 109.5 . . ?
O7A C79A H79C 109.5 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
N8A C80A C72A 127(3) . . ?
N8A C80A H80D 116.6 . . ?
C72A C80A H80D 116.6 . . ?
C82A C81A N8A 118.1(19) . . ?
C86A C81A N8A 121(2) . . ?
C86A C81A C82A 120.4(18) . . ?
C81A C82A H82A 119.7 . . ?
C83A C82A C81A 121(2) . . ?
C83A C82A H82A 119.7 . . ?
C82A C83A H83A 120.7 . . ?
C84A C83A C82A 119(3) . . ?
C84A C83A H83A 120.7 . . ?
C83A C84A H84A 118.0 . . ?
C83A C84A C85A 124(2) . . ?
C85A C84A H84A 118.0 . . ?
C84A C85A H85A 120.9 . . ?
C84A C85A C86A 118.2(18) . . ?
C86A C85A H85A 120.9 . . ?
O8A C86A C85A 124.0(17) . . ?
C81A C86A O8A 118.4(16) . . ?
C81A C86A C85A 117.7(19) . . ?
O8A C87A H87A 108.0 . . ?
O8A C87A H87B 108.0 . . ?
O8A C87A C88A 117(2) . . ?
H87A C87A H87B 107.3 . . ?
C88A C87A H87A 108.0 . . ?
C88A C87A H87B 108.0 . . ?
O9A C88A C87A 129(2) . . ?
O9A C88A H88C 105.1 . . ?
O9A C88A H88D 105.1 . . ?
C87A C88A H88C 105.1 . . ?
C87A C88A H88D 105.1 . . ?
H88C C88A H88D 105.9 . . ?
O9A C89A H89C 109.3 . . ?
O9A C89A H89D 109.2 . . ?
O9A C89A C90A 112(2) . . ?
H89C C89A H89D 107.9 . . ?
C90A C89A H89C 109.3 . . ?
C90A C89A H89D 109.2 . . ?
O10A C90A C89A 125(3) . . ?
O10A C90A H90C 106.2 . . ?
O10A C90A H90D 106.2 . . ?
C89A C90A H90C 106.2 . . ?
C89A C90A H90D 106.2 . . ?
H90C C90A H90D 106.4 . . ?
O10A C91A H91C 108.5 . . ?
O10A C91A H91D 108.5 . . ?
O10A C91A C92A 115(3) . . ?
H91C C91A H91D 107.5 . . ?
C92A C91A H91C 108.5 . . ?
C92A C91A H91D 108.5 . . ?
O11A C92A C91A 118(3) . . ?
O11A C92A H92C 107.9 . . ?
O11A C92A H92D 107.9 . . ?
C91A C92A H92C 107.9 . . ?
C91A C92A H92D 107.9 . . ?
H92C C92A H92D 107.2 . . ?
O11A C93A H93C 107.8 . . ?
O11A C93A H93D 107.8 . . ?
O11A C93A C94A 118(2) . . ?
H93C C93A H93D 107.1 . . ?
C94A C93A H93C 107.8 . . ?
C94A C93A H93D 107.7 . . ?
O12A C94A C93A 114(2) . . ?
O12A C94A H94C 108.8 . . ?
O12A C94A H94D 108.8 . . ?
C93A C94A H94C 108.8 . . ?
C93A C94A H94D 108.8 . . ?
H94C C94A H94D 107.7 . . ?
O12A C95A C96A 120(3) . . ?
O12A C95A C00A 129(3) . . ?
C00A C95A C96A 109.8(19) . . ?
C95A C96A H96A 117.8 . . ?
C95A C96A C97A 124(3) . . ?
C97A C96A H96A 117.8 . . ?
C96A C97A H97A 120.5 . . ?
C96A C97A C98A 119(3) . . ?
C98A C97A H97A 120.5 . . ?
C97A C98A H98A 121.2 . . ?
C97A C98A C99A 118(3) . . ?
C99A C98A H98A 121.2 . . ?
C98A C99A H99A 122.1 . . ?
C00A C99A C98A 116(3) . . ?
C00A C99A H99A 122.1 . . ?
C95A C00A N6A 109(2) . . ?
C99A C00A N6A 119(3) . . ?
C99A C00A C95A 132(3) . . ?
N6A C01A C68A 121.8(18) . . ?
N6A C01A H01A 119.1 . . ?
C68A C01A H01A 119.1 . . ?
H1A N1 H1B 108.5 . . ?
C16 N1 H1A 110.2 . . ?
C16 N1 H1B 110.2 . . ?
C16 N1 C17 107.5(13) . . ?
C17 N1 H1A 110.2 . . ?
C17 N1 H1B 110.2 . . ?
H2A N2 H2B 108.3 . . ?
C19 N2 H2A 109.9 . . ?
C19 N2 H2B 109.8 . . ?
C19 N2 C1A 109.1(10) . . ?
C1A N2 H2A 109.9 . . ?
C1A N2 H2B 109.9 . . ?
C3 C2 C7 121.2(12) . . ?
C3 C2 C16 119.6(12) . . ?
C7 C2 C16 119.2(11) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.3(12) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 116.8(11) . . ?
C3 C4 C8 123.8(12) . . ?
C5 C4 C8 119.4(11) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(12) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C12 120.4(12) . . ?
C7 C6 C5 116.5(12) . . ?
C7 C6 C12 122.9(12) . . ?
C2 C7 C6 122.1(11) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C9 C8 C4 110.0(11) . . ?
C9 C8 C11 109.0(14) . . ?
C10 C8 C4 111.2(12) . . ?
C10 C8 C9 111.6(16) . . ?
C10 C8 C11 106.7(13) . . ?
C11 C8 C4 108.3(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C6 108.5(17) . . ?
C13 C12 C14 102(2) . . ?
C14 C12 C6 110.8(15) . . ?
C15 C12 C6 112.2(13) . . ?
C15 C12 C13 113.9(19) . . ?
C15 C12 C14 109(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C2 112.9(13) . . ?
N1 C16 H16A 109.0 . . ?
N1 C16 H16B 109.0 . . ?
C2 C16 H16A 109.0 . . ?
C2 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N1 C17 H17A 110.1 . . ?
N1 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 N1 107.9(13) . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 C19 109.0(14) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
N2 C19 C18 111.6(14) . . ?
N2 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N2 C1A H1AA 109.2 . . ?
N2 C1A H1AB 109.2 . . ?
H1AA C1A H1AB 107.9 . . ?
C20 C1A N2 112.0(11) . . ?
C20 C1A H1AA 109.2 . . ?
C20 C1A H1AB 109.2 . . ?
C21 C20 C1A 118.4(12) . . ?
C25 C20 C1A 121.1(12) . . ?
C25 C20 C21 120.1(13) . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.4(12) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C26 120.6(12) . . ?
C23 C22 C21 117.6(12) . . ?
C23 C22 C26 121.8(12) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.4(13) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 116.2(11) . . ?
C23 C24 C30 126.0(13) . . ?
C25 C24 C30 117.7(12) . . ?
C20 C25 C24 120.3(12) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C22 C26 C27 101.7(14) . . ?
C28 C26 C22 115.2(15) . . ?
C28 C26 C27 104.0(15) . . ?
C29 C26 C22 111.7(12) . . ?
C29 C26 C27 111(2) . . ?
C29 C26 C28 112.7(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 C31 108.7(12) . . ?
C24 C30 C32 106.2(12) . . ?
C24 C30 C33 112.8(15) . . ?
C31 C30 C32 104.6(17) . . ?
C31 C30 C33 110.8(13) . . ?
C33 C30 C32 113.3(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H1AC N1A H1AD 107.9 . . ?
C15A N1A H1AC 109.2 . . ?
C15A N1A H1AD 109.2 . . ?
C16A N1A H1AC 109.2 . . ?
C16A N1A H1AD 109.2 . . ?
C16A N1A C15A 112(2) . . ?
H2AA N2A H2AB 109.0 . . ?
C18A N2A H2AA 111.0 . . ?
C18A N2A H2AB 111.0 . . ?
C19A N2A H2AA 111.0 . . ?
C19A N2A H2AB 111.0 . . ?
C19A N2A C18A 103.8(17) . . ?
C2A C1B C6A 120.5(18) . . ?
C2A C1B C15A 119.3(18) . . ?
C6A C1B C15A 119.9(15) . . ?
C1B C2A H2AC 119.6 . . ?
C1B C2A C3A 120.9(19) . . ?
C3A C2A H2AC 119.6 . . ?
C2A C3A C7A 120(2) . . ?
C4A C3A C2A 116.4(17) . . ?
C4A C3A C7A 124.0(19) . . ?
C3A C4A H4A 118.6 . . ?
C3A C4A C5A 123(2) . . ?
C5A C4A H4A 118.7 . . ?
C4A C5A C11A 119.6(18) . . ?
C6A C5A C4A 118(2) . . ?
C6A C5A C11A 121.2(17) . . ?
C1B C6A C5A 120.2(17) . . ?
C1B C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C3A C7A C10A 101(2) . . ?
C8A C7A C3A 115.9(19) . . ?
C8A C7A C9A 112(3) . . ?
C8A C7A C10A 106(3) . . ?
C9A C7A C3A 114(2) . . ?
C9A C7A C10A 107(2) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C5A C11A C12A 107.4(19) . . ?
C13A C11A C5A 111.1(16) . . ?
C13A C11A C12A 107.6(18) . . ?
C14A C11A C5A 111.4(17) . . ?
C14A C11A C12A 108.3(17) . . ?
C14A C11A C13A 111(2) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1A C15A C1B 115(2) . . ?
N1A C15A H15D 108.4 . . ?
N1A C15A H15E 108.4 . . ?
C1B C15A H15D 108.4 . . ?
C1B C15A H15E 108.4 . . ?
H15D C15A H15E 107.5 . . ?
N1A C16A H16C 104.8 . . ?
N1A C16A H16D 104.8 . . ?
H16C C16A H16D 105.8 . . ?
C17A C16A N1A 130(3) . . ?
C17A C16A H16C 104.8 . . ?
C17A C16A H16D 104.8 . . ?
C16A C17A H17C 107.1 . . ?
C16A C17A H17D 107.1 . . ?
C16A C17A C18A 121(3) . . ?
H17C C17A H17D 106.8 . . ?
C18A C17A H17C 107.1 . . ?
C18A C17A H17D 107.1 . . ?
N2A C18A H18C 110.5 . . ?
N2A C18A H18D 110.5 . . ?
C17A C18A N2A 106(3) . . ?
C17A C18A H18C 110.5 . . ?
C17A C18A H18D 110.5 . . ?
H18C C18A H18D 108.7 . . ?
N2A C19A H19C 110.3 . . ?
N2A C19A H19D 110.3 . . ?
N2A C19A C20A 107.3(16) . . ?
H19C C19A H19D 108.5 . . ?
C20A C19A H19C 110.2 . . ?
C20A C19A H19D 110.2 . . ?
C21A C20A C19A 120.5(19) . . ?
C25A C20A C19A 121.4(15) . . ?
C25A C20A C21A 118(2) . . ?
C20A C21A H21A 119.4 . . ?
C22A C21A C20A 121(2) . . ?
C22A C21A H21A 119.4 . . ?
C21A C22A C23A 121.9(19) . . ?
C21A C22A C26A 125(3) . . ?
C23A C22A C26A 113(3) . . ?
C22A C23A H23A 121.2 . . ?
C22A C23A C24A 118(2) . . ?
C24A C23A H23A 121.2 . . ?
C23A C24A C25A 123(2) . . ?
C23A C24A C30A 118(2) . . ?
C25A C24A C30A 119.1(15) . . ?
C20A C25A C24A 118.6(16) . . ?
C20A C25A H25A 120.7 . . ?
C24A C25A H25A 120.7 . . ?
C22A C26A C28A 103(3) . . ?
C27A C26A C22A 111(2) . . ?
C27A C26A C28A 103(3) . . ?
C29A C26A C22A 111(2) . . ?
C29A C26A C27A 126(3) . . ?
C29A C26A C28A 98(3) . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C24A C30A C32A 109.6(15) . . ?
C24A C30A C33A 107.6(18) . . ?
C31A C30A C24A 113.5(16) . . ?
C31A C30A C32A 107(2) . . ?
C31A C30A C33A 108.1(16) . . ?
C32A C30A C33A 110.7(16) . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C30A C33A H33D 109.5 . . ?
C30A C33A H33E 109.5 . . ?
C30A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
F1 P1 F2 178.9(11) . . ?
F1 P1 F3 89.9(10) . . ?
F2 P1 F3 91.1(10) . . ?
F4 P1 F1 89.8(8) . . ?
F4 P1 F2 89.9(7) . . ?
F4 P1 F3 87.5(9) . . ?
F4 P1 F5 92.6(9) . . ?
F4 P1 F6 178.4(9) . . ?
F5 P1 F1 90.9(10) . . ?
F5 P1 F2 88.0(7) . . ?
F5 P1 F3 179.1(10) . . ?
F5 P1 F6 87.3(7) . . ?
F6 P1 F1 88.6(6) . . ?
F6 P1 F2 91.7(6) . . ?
F6 P1 F3 92.6(8) . . ?
F8 P2 F7 176.9(14) . . ?
F9 P2 F7 78.0(11) . . ?
F9 P2 F8 98.9(13) . . ?
F9 P2 F12 90.4(10) . . ?
F10 P2 F7 82.5(11) . . ?
F10 P2 F8 97.0(14) . . ?
F10 P2 F9 87.2(10) . . ?
F10 P2 F12 167.9(16) . . ?
F11 P2 F7 87.0(14) . . ?
F11 P2 F8 96.2(15) . . ?
F11 P2 F9 164.8(16) . . ?
F11 P2 F10 93.2(10) . . ?
F11 P2 F12 86.0(12) . . ?
F12 P2 F7 85.5(14) . . ?
F12 P2 F8 95.0(14) . . ?
F13 P3 F14 172.4(16) . . ?
F13 P3 F15 86.3(14) . . ?
F14 P3 F15 90.7(15) . . ?
F16 P3 F13 88.3(16) . . ?
F16 P3 F14 84.6(14) . . ?
F16 P3 F15 90.6(12) . . ?
F16 P3 F17 88.7(14) . . ?
F16 P3 F18 175(2) . . ?
F17 P3 F13 88.6(12) . . ?
F17 P3 F14 94.2(16) . . ?
F17 P3 F15 174.9(17) . . ?
F18 P3 F13 86.7(16) . . ?
F18 P3 F14 100(2) . . ?
F18 P3 F15 89.8(16) . . ?
F18 P3 F17 90.4(12) . . ?
F19 P4 F20 177.2(12) . . ?
F21 P4 F19 89.6(10) . . ?
F21 P4 F20 87.7(9) . . ?
F21 P4 F22 88.8(8) . . ?
F21 P4 F23 178.4(14) . . ?
F21 P4 F24 90.0(10) . . ?
F22 P4 F19 83.7(11) . . ?
F22 P4 F20 97.1(12) . . ?
F22 P4 F24 174.6(14) . . ?
F23 P4 F19 91.8(12) . . ?
F23 P4 F20 90.9(13) . . ?
F23 P4 F22 92.2(9) . . ?
F23 P4 F24 89.1(8) . . ?
F24 P4 F19 91.1(10) . . ?
F24 P4 F20 88.1(11) . . ?
C105 O13 C102 117(2) . . ?
O13 C102 H102 113.7 . . ?
O13 C102 C103 109(3) . . ?
O13 C102 C104 103(2) . . ?
C103 C102 H102 113.7 . . ?
C103 C102 C104 103(3) . . ?
C104 C102 H102 113.7 . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
C102 C104 H10K 109.5 . . ?
C102 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O13 C105 H105 111.3 . . ?
O13 C105 C106 109(3) . . ?
O13 C105 C107 110(2) . . ?
C106 C105 H105 111.3 . . ?
C107 C105 H105 111.3 . . ?
C107 C105 C106 104(3) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
N9 C108 C109 168(4) . . ?
C108 C109 H10S 109.5 . . ?
C108 C109 H10T 109.5 . . ?
C108 C109 H10U 109.5 . . ?
H10S C109 H10T 109.5 . . ?
H10S C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
N10 C110 C111 173(3) . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C57A C56B H56C 109.0 . . ?
C57A C56B H56D 109.0 . . ?
H56C C56B H56D 107.8 . . ?
O3B C56B C57A 113(4) . . ?
O3B C56B H56C 109.0 . . ?
O3B C56B H56D 109.0 . . ?
C55B O3B C56B 113(4) . . ?
C54A C55B H55C 111.6 . . ?
C54A C55B H55D 111.6 . . ?
O3B C55B C54A 101(3) . . ?
O3B C55B H55C 111.6 . . ?
O3B C55B H55D 111.6 . . ?
H55C C55B H55D 109.4 . . ?
O6A C61B H61C 106.9 . . ?
O6A C61B H61D 106.9 . . ?
O6A C61B C60B 122(3) . . ?
H61C C61B H61D 106.7 . . ?
C60B C61B H61C 106.9 . . ?
C60B C61B H61D 106.9 . . ?
C61B C60B H60C 109.0 . . ?
C61B C60B H60D 109.0 . . ?
H60C C60B H60D 107.8 . . ?
O5B C60B C61B 113(3) . . ?
O5B C60B H60C 109.0 . . ?
O5B C60B H60D 109.0 . . ?
C60B O5B C59A 133(3) . . ?

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 C43 C44 C45 179.2(19) . . . . ?
O2 C54 C55 O3 74.6(19) . . . . ?
O3 C56 C57 O4 69.6(16) . . . . ?
O4 C58 C59 O5 -78(2) . . . . ?
O5 C60 C61 O6 83.5(15) . . . . ?
O6 C62 C63 C64 -177.0(13) . . . . ?
O6 C62 C67 N3 -5.1(17) . . . . ?
O6 C62 C67 C66 173.7(11) . . . . ?
N3 C34 C35 N4 -9(2) . . . . ?
N3 C34 C35 C36 170.7(15) . . . . ?
N4 C35 C36 C37 0(2) . . . . ?
N4 C39 C47 N5 15(2) . . . . ?
N5 C48 C49 C50 177.6(11) . . . . ?
N5 C48 C53 O2 4.7(15) . . . . ?
N5 C48 C53 C52 -176.6(10) . . . . ?
C34 N3 C67 C62 135.5(14) . . . . ?
C34 N3 C67 C66 -43.2(19) . . . . ?
C34 C35 C36 C37 -179.9(14) . . . . ?
C35 N4 C39 C38 -5(2) . . . . ?
C35 N4 C39 C47 172.9(14) . . . . ?
C35 C36 C37 C38 -3(2) . . . . ?
C35 C36 C37 C40 -179.2(14) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C36 C37 C40 C41 -8(3) . . . . ?
C36 C37 C40 C45 167.6(15) . . . . ?
C37 C38 C39 N4 2(2) . . . . ?
C37 C38 C39 C47 -176.3(13) . . . . ?
C37 C40 C41 C42 -178.5(19) . . . . ?
C37 C40 C45 C44 -178.9(15) . . . . ?
C38 C37 C40 C41 175.8(16) . . . . ?
C38 C37 C40 C45 -8(2) . . . . ?
C38 C39 C47 N5 -166.5(14) . . . . ?
C39 N4 C35 C34 -175.7(13) . . . . ?
C39 N4 C35 C36 4(2) . . . . ?
C40 C37 C38 C39 178.0(15) . . . . ?
C40 C41 C42 C43 -10(3) . . . . ?
C41 C40 C45 C44 -2(3) . . . . ?
C41 C42 C43 O1 -176.7(18) . . . . ?
C41 C42 C43 C44 13(3) . . . . ?
C42 C43 C44 C45 -11(3) . . . . ?
C43 C44 C45 C40 5(3) . . . . ?
C45 C40 C41 C42 5(3) . . . . ?
C46 O1 C43 C42 175.6(19) . . . . ?
C46 O1 C43 C44 -14(3) . . . . ?
C47 N5 C48 C49 44.5(16) . . . . ?
C47 N5 C48 C53 -139.9(12) . . . . ?
C48 N5 C47 C39 -175.5(12) . . . . ?
C48 C49 C50 C51 -2.4(19) . . . . ?
C49 C48 C53 O2 -179.7(10) . . . . ?
C49 C48 C53 C52 -1.0(18) . . . . ?
C49 C50 C51 C52 1(2) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C51 C52 C53 O2 178.4(11) . . . . ?
C51 C52 C53 C48 -0.2(18) . . . . ?
C53 O2 C54 C55 90.2(17) . . . . ?
C53 C48 C49 C50 2.3(18) . . . . ?
C54 O2 C53 C48 166.5(11) . . . . ?
C54 O2 C53 C52 -12.1(18) . . . . ?
C55 O3 C56 C57 -170.5(15) . . . . ?
C56 O3 C55 C54 172.3(15) . . . . ?
C57 O4 C58 C59 89(2) . . . . ?
C58 O4 C57 C56 178.2(12) . . . . ?
C59 O5 C60 C61 169.5(15) . . . . ?
C60 O5 C59 C58 -164.3(15) . . . . ?
C61 O6 C62 C63 18.8(17) . . . . ?
C61 O6 C62 C67 -159.1(11) . . . . ?
C62 O6 C61 C60 169.2(11) . . . . ?
C62 C63 C64 C65 1(3) . . . . ?
C63 C62 C67 N3 177.0(11) . . . . ?
C63 C62 C67 C66 -4.3(19) . . . . ?
C63 C64 C65 C66 0(3) . . . . ?
C64 C65 C66 C67 -4(2) . . . . ?
C65 C66 C67 N3 -175.0(13) . . . . ?
C65 C66 C67 C62 6(2) . . . . ?
C67 N3 C34 C35 169.9(13) . . . . ?
C67 C62 C63 C64 1(2) . . . . ?
O1A C43A C44A C45A 178.4(16) . . . . ?
O2A C54A C55A O3A -73(3) . . . . ?
O2A C54A C55B O3B 51(7) . . . . ?
O3A C56A C57A O4A 60(4) . . . . ?
O3A C56A C57A C56B -69(3) . . . . ?
O4A C57A C56B O3B -64(7) . . . . ?
O4A C58A C59A O5A 52(3) . . . . ?
O4A C58A C59A O5B 88(2) . . . . ?
O5A C59A O5B C60B -71(5) . . . . ?
O5A C60A C61A O6A 0(8) . . . . ?
O6A C62A C63A C64A 178.6(18) . . . . ?
O6A C62A C67A N3A -6(2) . . . . ?
O6A C62A C67A C66A 177.9(16) . . . . ?
O6A C61B C60B O5B 75(5) . . . . ?
N3A C34A C35A N4A -16(3) . . . . ?
N3A C34A C35A C36A 165.5(17) . . . . ?
N4A C35A C36A C37A 1(3) . . . . ?
N4A C39A C47A N5A 17(3) . . . . ?
N5A C48A C49A C50A 177.8(17) . . . . ?
N5A C48A C53A O2A 2(3) . . . . ?
N5A C48A C53A C52A -178.0(17) . . . . ?
C34A N3A C67A C62A 144.6(17) . . . . ?
C34A N3A C67A C66A -39(2) . . . . ?
C34A C35A C36A C37A 179.3(15) . . . . ?
C35A N4A C39A C38A 0(3) . . . . ?
C35A N4A C39A C47A 173.1(17) . . . . ?
C35A C36A C37A C38A -3(3) . . . . ?
C35A C36A C37A C40A 177.0(16) . . . . ?
C36A C37A C38A C39A 3(3) . . . . ?
C36A C37A C40A C41A 2(3) . . . . ?
C36A C37A C40A C45A 174.8(16) . . . . ?
C37A C38A C39A N4A -1(3) . . . . ?
C37A C38A C39A C47A -174.5(18) . . . . ?
C37A C40A C41A C42A 176.9(18) . . . . ?
C37A C40A C45A C44A -176.7(16) . . . . ?
C38A C37A C40A C41A -178.5(17) . . . . ?
C38A C37A C40A C45A -5(3) . . . . ?
C38A C39A C47A N5A -169(2) . . . . ?
C39A N4A C35A C34A -177.7(16) . . . . ?
C39A N4A C35A C36A 0(3) . . . . ?
C40A C37A C38A C39A -176.8(18) . . . . ?
C40A C41A C42A C43A -2(3) . . . . ?
C41A C40A C45A C44A -4(3) . . . . ?
C41A C42A C43A O1A -178.5(15) . . . . ?
C41A C42A C43A C44A 1(3) . . . . ?
C42A C43A C44A C45A -1(3) . . . . ?
C43A C44A C45A C40A 2(3) . . . . ?
C45A C40A C41A C42A 4(3) . . . . ?
C46A O1A C43A C42A -176.7(15) . . . . ?
C46A O1A C43A C44A 4(2) . . . . ?
C47A N5A C48A C49A 49(3) . . . . ?
C47A N5A C48A C53A -136(2) . . . . ?
C48A N5A C47A C39A -174.2(19) . . . . ?
C48A C49A C50A C51A -5(4) . . . . ?
C49A C48A C53A O2A 176.9(19) . . . . ?
C49A C48A C53A C52A -3(3) . . . . ?
C49A C50A C51A C52A 8(4) . . . . ?
C50A C51A C52A C53A -8(4) . . . . ?
C51A C52A C53A O2A -175(2) . . . . ?
C51A C52A C53A C48A 5(3) . . . . ?
C53A O2A C54A C55A 167.3(19) . . . . ?
C53A O2A C54A C55B 73(4) . . . . ?
C53A C48A C49A C50A 3(3) . . . . ?
C54A O2A C53A C48A -178.0(18) . . . . ?
C54A O2A C53A C52A 2(3) . . . . ?
C55A O3A C56A C57A 159(3) . . . . ?
C55A C54A C55B O3B -59(5) . . . . ?
C56A O3A C55A C54A -103(4) . . . . ?
C56A C57A C56B O3B 42(5) . . . . ?
C57A O4A C58A C59A 173.3(17) . . . . ?
C57A C56B O3B C55B -118(7) . . . . ?
C58A O4A C57A C56A 39(3) . . . . ?
C58A O4A C57A C56B 131(4) . . . . ?
C58A C59A O5B C60B 165(4) . . . . ?
C59A O5A C60A C61A -173(4) . . . . ?
C60A O5A C59A C58A 174(3) . . . . ?
C60A O5A C59A O5B 106(5) . . . . ?
C61A O6A C62A C63A 16(3) . . . . ?
C61A O6A C62A C67A -158(3) . . . . ?
C61A O6A C61B C60B -177(13) . . . . ?
C62A O6A C61A C60A -139(5) . . . . ?
C62A O6A C61B C60B 178(3) . . . . ?
C62A C63A C64A C65A 7(3) . . . . ?
C63A C62A C67A N3A 179.0(15) . . . . ?
C63A C62A C67A C66A 3(3) . . . . ?
C63A C64A C65A C66A -3(4) . . . . ?
C64A C65A C66A C67A -2(3) . . . . ?
C65A C66A C67A N3A -174.1(17) . . . . ?
C65A C66A C67A C62A 2(3) . . . . ?
C67A N3A C34A C35A 173.1(15) . . . . ?
C67A C62A C63A C64A -7(3) . . . . ?
O7 C77 C78 C79 178(3) . . . . ?
O8 C88 C89 O9 57(3) . . . . ?
O9 C90 C91 O10 38(5) . . . . ?
O10 C92 C93 O11 47(4) . . . . ?
O11 C94 C95 O12 69(2) . . . . ?
O12 C96 C97 C98 -179.0(12) . . . . ?
O12 C96 C101 N6 -8.8(17) . . . . ?
O12 C96 C101 C100 177.0(10) . . . . ?
N6 C68 C69 N7 -15(2) . . . . ?
N6 C68 C69 C70 166.1(16) . . . . ?
N7 C69 C70 C71 2(3) . . . . ?
N7 C73 C81 N8 18(3) . . . . ?
N8 C82 C83 C84 -179.3(13) . . . . ?
N8 C82 C87 O8 -2(2) . . . . ?
N8 C82 C87 C86 -178.3(14) . . . . ?
C68 N6 C101 C96 138.4(14) . . . . ?
C68 N6 C101 C100 -47.4(17) . . . . ?
C68 C69 C70 C71 179.8(14) . . . . ?
C69 N7 C73 C72 5(2) . . . . ?
C69 N7 C73 C81 175.0(14) . . . . ?
C69 C70 C71 C72 -5(2) . . . . ?
C69 C70 C71 C74 179.0(17) . . . . ?
C70 C71 C72 C73 8(2) . . . . ?
C70 C71 C74 C75 -26(3) . . . . ?
C70 C71 C74 C79 155.5(18) . . . . ?
C71 C72 C73 N7 -9(3) . . . . ?
C71 C72 C73 C81 -178.5(15) . . . . ?
C71 C74 C75 C76 -178(2) . . . . ?
C71 C74 C79 C78 176(2) . . . . ?
C72 C71 C74 C75 158.1(19) . . . . ?
C72 C71 C74 C79 -20(3) . . . . ?
C72 C73 C81 N8 -171.4(17) . . . . ?
C73 N7 C69 C68 -179.7(14) . . . . ?
C73 N7 C69 C70 -1(3) . . . . ?
C74 C71 C72 C73 -175.6(17) . . . . ?
C74 C75 C76 C77 -3(5) . . . . ?
C75 C74 C79 C78 -2(4) . . . . ?
C75 C76 C77 O7 179(3) . . . . ?
C75 C76 C77 C78 7(6) . . . . ?
C76 C77 C78 C79 -10(6) . . . . ?
C77 C78 C79 C74 7(5) . . . . ?
C79 C74 C75 C76 1(4) . . . . ?
C80 O7 C77 C76 10(6) . . . . ?
C80 O7 C77 C78 -179(3) . . . . ?
C81 N8 C82 C83 47(2) . . . . ?
C81 N8 C82 C87 -131.8(19) . . . . ?
C82 N8 C81 C73 179.8(14) . . . . ?
C82 C83 C84 C85 1(2) . . . . ?
C83 C82 C87 O8 179.9(13) . . . . ?
C83 C82 C87 C86 3(3) . . . . ?
C83 C84 C85 C86 -3(3) . . . . ?
C84 C85 C86 C87 5(3) . . . . ?
C85 C86 C87 O8 178.2(14) . . . . ?
C85 C86 C87 C82 -5(3) . . . . ?
C87 O8 C88 C89 89(3) . . . . ?
C87 C82 C83 C84 -1(2) . . . . ?
C88 O8 C87 C82 167.0(18) . . . . ?
C88 O8 C87 C86 -16(3) . . . . ?
C89 O9 C90 C91 -174(3) . . . . ?
C90 O9 C89 C88 158(3) . . . . ?
C91 O10 C92 C93 157(2) . . . . ?
C92 O10 C91 C90 76(5) . . . . ?
C93 O11 C94 C95 121(4) . . . . ?
C94 O11 C93 C92 172(3) . . . . ?
C95 O12 C96 C97 11.0(17) . . . . ?
C95 O12 C96 C101 -165.6(12) . . . . ?
C96 O12 C95 C94 174.8(15) . . . . ?
C96 C97 C98 C99 4(2) . . . . ?
C97 C96 C101 N6 174.6(10) . . . . ?
C97 C96 C101 C100 0.3(17) . . . . ?
C97 C98 C99 C100 -3(2) . . . . ?
C98 C99 C100 C101 0.6(19) . . . . ?
C99 C100 C101 N6 -173.7(11) . . . . ?
C99 C100 C101 C96 0.6(17) . . . . ?
C101 N6 C68 C69 169.2(13) . . . . ?
C101 C96 C97 C98 -2.4(18) . . . . ?
O7A C76A C77A C78A -171(3) . . . . ?
O8A C87A C88A O9A 1(6) . . . . ?
O9A C89A C90A O10A 22(6) . . . . ?
O10A C91A C92A O11A -64(5) . . . . ?
O11A C93A C94A O12A 66(4) . . . . ?
O12A C95A C96A C97A 173.7(18) . . . . ?
O12A C95A C00A N6A 6(3) . . . . ?
O12A C95A C00A C99A -179(2) . . . . ?
N7A C68A C69A C70A 16(3) . . . . ?
N7A C68A C01A N6A -33(3) . . . . ?
N7A C72A C80A N8A 12(4) . . . . ?
N8A C81A C82A C83A 178.7(18) . . . . ?
N8A C81A C86A O8A 1(3) . . . . ?
N8A C81A C86A C85A 179.7(17) . . . . ?
C68A N7A C72A C71A 2(4) . . . . ?
C68A N7A C72A C80A -177.9(18) . . . . ?
C68A C69A C70A C71A -13(4) . . . . ?
C68A C69A C70A C73A 170(2) . . . . ?
C69A C68A C01A N6A 159(2) . . . . ?
C69A C70A C71A C72A 7(4) . . . . ?
C69A C70A C73A C74A 29(5) . . . . ?
C69A C70A C73A C78A -158(3) . . . . ?
C70A C71A C72A N7A 0(4) . . . . ?
C70A C71A C72A C80A 179(2) . . . . ?
C70A C73A C74A C75A -175(3) . . . . ?
C70A C73A C78A C77A 179(3) . . . . ?
C71A C70A C73A C74A -147(3) . . . . ?
C71A C70A C73A C78A 26(4) . . . . ?
C71A C72A C80A N8A -168(2) . . . . ?
C72A N7A C68A C69A -9(3) . . . . ?
C72A N7A C68A C01A -178(2) . . . . ?
C73A C70A C71A C72A -177(2) . . . . ?
C73A C74A C75A C76A -9(5) . . . . ?
C74A C73A C78A C77A -8(5) . . . . ?
C74A C75A C76A O7A 177(3) . . . . ?
C74A C75A C76A C77A 3(5) . . . . ?
C75A C76A C77A C78A 2(6) . . . . ?
C76A C77A C78A C73A 1(6) . . . . ?
C78A C73A C74A C75A 12(5) . . . . ?
C79A O7A C76A C75A -171(3) . . . . ?
C79A O7A C76A C77A 3(6) . . . . ?
C80A N8A C81A C82A 37(3) . . . . ?
C80A N8A C81A C86A -137(2) . . . . ?
C81A N8A C80A C72A -170.4(19) . . . . ?
C81A C82A C83A C84A 2(4) . . . . ?
C82A C81A C86A O8A -173.9(18) . . . . ?
C82A C81A C86A C85A 5(3) . . . . ?
C82A C83A C84A C85A 4(4) . . . . ?
C83A C84A C85A C86A -5(4) . . . . ?
C84A C85A C86A O8A 179.4(19) . . . . ?
C84A C85A C86A C81A 0(3) . . . . ?
C86A O8A C87A C88A 141(3) . . . . ?
C86A C81A C82A C83A -7(3) . . . . ?
C87A O8A C86A C81A 159(2) . . . . ?
C87A O8A C86A C85A -20(3) . . . . ?
C88A O9A C89A C90A -173(3) . . . . ?
C89A O9A C88A C87A -167(4) . . . . ?
C90A O10A C91A C92A -110(4) . . . . ?
C91A O10A C90A C89A 155(3) . . . . ?
C92A O11A C93A C94A 74(4) . . . . ?
C93A O11A C92A C91A -106(3) . . . . ?
C94A O12A C95A C96A 21(3) . . . . ?
C94A O12A C95A C00A -173(2) . . . . ?
C95A O12A C94A C93A 171.0(18) . . . . ?
C95A C96A C97A C98A 5(4) . . . . ?
C96A C95A C00A N6A 173.2(15) . . . . ?
C96A C95A C00A C99A -12(4) . . . . ?
C96A C97A C98A C99A -10(4) . . . . ?
C97A C98A C99A C00A 5(3) . . . . ?
C98A C99A C00A N6A -178.7(17) . . . . ?
C98A C99A C00A C95A 7(4) . . . . ?
C00A N6A C01A C68A 170.8(17) . . . . ?
C00A C95A C96A C97A 5(3) . . . . ?
C01A N6A C00A C95A 136(2) . . . . ?
C01A N6A C00A C99A -39(3) . . . . ?
C01A C68A C69A C70A -176(2) . . . . ?
N1 C17 C18 C19 -178.7(11) . . . . ?
N2 C1A C20 C21 -92.8(12) . . . . ?
N2 C1A C20 C25 95.0(13) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C2 C3 C4 C8 178.7(17) . . . . ?
C3 C2 C7 C6 1(3) . . . . ?
C3 C2 C16 N1 -90.7(18) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C3 C4 C8 C9 -1(3) . . . . ?
C3 C4 C8 C10 -125.5(18) . . . . ?
C3 C4 C8 C11 117.6(19) . . . . ?
C4 C5 C6 C7 5(2) . . . . ?
C4 C5 C6 C12 180.0(16) . . . . ?
C5 C4 C8 C9 -179.5(17) . . . . ?
C5 C4 C8 C10 56(2) . . . . ?
C5 C4 C8 C11 -61(2) . . . . ?
C5 C6 C7 C2 -5(2) . . . . ?
C5 C6 C12 C13 -55(2) . . . . ?
C5 C6 C12 C14 56(3) . . . . ?
C5 C6 C12 C15 178.1(19) . . . . ?
C7 C2 C3 C4 3(3) . . . . ?
C7 C2 C16 N1 87.5(17) . . . . ?
C7 C6 C12 C13 120(2) . . . . ?
C7 C6 C12 C14 -129(2) . . . . ?
C7 C6 C12 C15 -7(3) . . . . ?
C8 C4 C5 C6 177.4(15) . . . . ?
C12 C6 C7 C2 179.8(16) . . . . ?
C16 N1 C17 C18 -175.2(11) . . . . ?
C16 C2 C3 C4 -178.9(17) . . . . ?
C16 C2 C7 C6 -176.7(16) . . . . ?
C17 N1 C16 C2 173.4(11) . . . . ?
C17 C18 C19 N2 170.5(11) . . . . ?
C19 N2 C1A C20 174.6(10) . . . . ?
C1A N2 C19 C18 -177.0(10) . . . . ?
C1A C20 C21 C22 -173.4(11) . . . . ?
C1A C20 C25 C24 173.7(11) . . . . ?
C20 C21 C22 C23 1.4(18) . . . . ?
C20 C21 C22 C26 179.9(12) . . . . ?
C21 C20 C25 C24 1.7(19) . . . . ?
C21 C22 C23 C24 -2.4(19) . . . . ?
C21 C22 C26 C27 92.1(19) . . . . ?
C21 C22 C26 C28 -20(2) . . . . ?
C21 C22 C26 C29 -150(2) . . . . ?
C22 C23 C24 C25 2.9(19) . . . . ?
C22 C23 C24 C30 -179.6(14) . . . . ?
C23 C22 C26 C27 -89.5(18) . . . . ?
C23 C22 C26 C28 158.7(15) . . . . ?
C23 C22 C26 C29 29(3) . . . . ?
C23 C24 C25 C20 -2.5(19) . . . . ?
C23 C24 C30 C31 -13(2) . . . . ?
C23 C24 C30 C32 99.0(17) . . . . ?
C23 C24 C30 C33 -136.4(14) . . . . ?
C25 C20 C21 C22 -1.1(19) . . . . ?
C25 C24 C30 C31 164.4(14) . . . . ?
C25 C24 C30 C32 -83.5(19) . . . . ?
C25 C24 C30 C33 41.1(17) . . . . ?
C26 C22 C23 C24 179.1(13) . . . . ?
C30 C24 C25 C20 179.8(13) . . . . ?
N1A C16A C17A C18A 174(3) . . . . ?
N2A C19A C20A C21A -89.4(16) . . . . ?
N2A C19A C20A C25A 94.5(17) . . . . ?
C1B C2A C3A C4A -7(3) . . . . ?
C1B C2A C3A C7A 170(2) . . . . ?
C2A C1B C6A C5A -9(3) . . . . ?
C2A C1B C15A N1A -87(2) . . . . ?
C2A C3A C4A C5A 7(3) . . . . ?
C2A C3A C7A C8A 6(4) . . . . ?
C2A C3A C7A C9A -126(3) . . . . ?
C2A C3A C7A C10A 119(3) . . . . ?
C3A C4A C5A C6A -9(3) . . . . ?
C3A C4A C5A C11A -177(2) . . . . ?
C4A C3A C7A C8A -178(3) . . . . ?
C4A C3A C7A C9A 51(4) . . . . ?
C4A C3A C7A C10A -64(3) . . . . ?
C4A C5A C6A C1B 9(3) . . . . ?
C4A C5A C11A C12A -61(3) . . . . ?
C4A C5A C11A C13A 56(3) . . . . ?
C4A C5A C11A C14A -179.6(19) . . . . ?
C6A C1B C2A C3A 8(3) . . . . ?
C6A C1B C15A N1A 87(2) . . . . ?
C6A C5A C11A C12A 131(2) . . . . ?
C6A C5A C11A C13A -112(2) . . . . ?
C6A C5A C11A C14A 12(3) . . . . ?
C7A C3A C4A C5A -170(2) . . . . ?
C11A C5A C6A C1B 177.5(18) . . . . ?
C15A N1A C16A C17A -161(4) . . . . ?
C15A C1B C2A C3A -178(2) . . . . ?
C15A C1B C6A C5A 176.5(18) . . . . ?
C16A N1A C15A C1B -172.9(19) . . . . ?
C16A C17A C18A N2A 157(3) . . . . ?
C18A N2A C19A C20A -179.6(16) . . . . ?
C19A N2A C18A C17A 176(2) . . . . ?
C19A C20A C21A C22A -173.9(18) . . . . ?
C19A C20A C25A C24A 175.6(13) . . . . ?
C20A C21A C22A C23A -3(3) . . . . ?
C20A C21A C22A C26A -179.0(18) . . . . ?
C21A C20A C25A C24A -1(2) . . . . ?
C21A C22A C23A C24A 1(3) . . . . ?
C21A C22A C26A C27A 95(4) . . . . ?
C21A C22A C26A C28A -14(3) . . . . ?
C21A C22A C26A C29A -118(4) . . . . ?
C22A C23A C24A C25A 1(2) . . . . ?
C22A C23A C24A C30A -177.6(16) . . . . ?
C23A C22A C26A C27A -81(3) . . . . ?
C23A C22A C26A C28A 169.3(19) . . . . ?
C23A C22A C26A C29A 65(4) . . . . ?
C23A C24A C25A C20A -1(2) . . . . ?
C23A C24A C30A C31A -11(2) . . . . ?
C23A C24A C30A C32A 108.8(17) . . . . ?
C23A C24A C30A C33A -130.7(15) . . . . ?
C25A C20A C21A C22A 2(3) . . . . ?
C25A C24A C30A C31A 170.6(15) . . . . ?
C25A C24A C30A C32A -69(2) . . . . ?
C25A C24A C30A C33A 51.1(19) . . . . ?
C26A C22A C23A C24A 177.9(16) . . . . ?
C30A C24A C25A C20A 177.4(13) . . . . ?
C102 O13 C105 C106 -138(3) . . . . ?
C102 O13 C105 C107 109(3) . . . . ?
C105 O13 C102 C103 74(3) . . . . ?
C105 O13 C102 C104 -177(2) . . . . ?
C56B O3B C55B C54A 170(5) . . . . ?
C55B C54A C55A O3A 46(3) . . . . ?
C61B O6A C61A C60A 45(6) . . . . ?
C61B O6A C62A C63A 18(4) . . . . ?
C61B O6A C62A C67A -156(3) . . . . ?
C61B C60B O5B C59A 84(5) . . . . ?

_smtbx_masks_special_details     
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.

Total solvent accessible volume / cell = 586.2 Ang³ [5.4%]
Total electron count / cell = 56.4
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.042 0.278 0.767 7.2 1.3 ?
2 -0.042 0.722 0.233 7.2 1.2 ?
3 0.092 0.349 0.504 24.2 3.4 ?
4 0.170 0.809 0.012 83.4 14.2 ?
5 0.500 0.000 0.500 176.6 7.4 ?
6 0.500 0.500 1.000 107.3 10.6 ?
7 0.337 0.389 0.767 11.2 0.6 ?
8 0.407 0.127 0.287 14.7 0.5 ?
9 0.464 0.607 0.576 10.5 0.8 ?
10 0.536 0.393 0.424 10.5 0.8 ?
11 0.593 0.873 0.713 14.7 0.5 ?
12 0.663 0.611 0.233 11.2 0.6 ?
13 0.830 0.191 0.988 83.4 14.3 ?
14 0.908 0.651 0.496 24.2 3.4 ?

# end Validation Reply Form
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.730
_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.
;
_shelxl_version_number           2012-9
_vrf_PLAT410_n2757               
;
PROBLEM: Short Intra H...H Contact  H85A   ..  H87A    ..       1.66 Ang. 
RESPONSE: Hydrogen atoms are refined in riding models and allowed to freely
rotate to the position of maximum electron density.  This distance
should be considered with care. There is also significant disorder that modeling
did not help the structure.
;
_vrf_PLAT412_n2757               
;
PROBLEM: Short Intra XH3 .. XHn     H44    ..  H46E    ..       1.65 Ang. 
RESPONSE: Hydrogen atoms are refined in riding models and allowed to freely
rotate to the position of maximum electron density.  This distance
should be considered with care. There is also significant disorder that modeling
did not help the structure.

;
_vrf_PLAT920_n2757               
;
PROBLEM: Theta(Max)  in CIF and FCF Differ by ...........       8.50 Deg. 
RESPONSE: The solvent-masking procedure in Olex2 was used to remove electronic
contributions from disordered solvent molecules which could have caused the discrepency.
;
_database_code_depnum_ccdc_archive 'CCDC 999555'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_n2758a
_audit_creation_date             2013-08-21
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C33 H31 F2 N3 O5), C33 H56 N2, 2(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C105 H127 F16 N11 O10 P2'
_chemical_formula_weight         2069.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;


loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.5877(8)
_cell_length_b                   18.0515(9)
_cell_length_c                   19.1109(9)
_cell_angle_alpha                73.981(2)
_cell_angle_beta                 64.138(2)
_cell_angle_gamma                88.090(2)
_cell_volume                     5221.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.18
_cell_measurement_theta_min      3.13
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0325 after correction.
The Ratio of minimum to maximum transmission is 0.8896.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.089
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29307
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.203
_diffrn_reflns_theta_min         2.806
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14403
_reflns_number_total             17189
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1525
_refine_ls_number_reflns         17189
_refine_ls_number_restraints     1266
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.069
_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)+(0.1531P)²+8.4346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2575
_refine_ls_wR_factor_ref         0.2715
_refine_special_details          
;
Similar distance restraints were used for the disordered tButyl group and the 
acetonitrile solvent molecules.
The enhanced rigid bond restraint (RIGU) was applied globally.
The occupancies of the three disordered acetonitrile molecules were restrained 
to sum to 1.0.
See the embedded instructions file for complete refinement details.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C93-C92 \\sim C94A-C92 \\sim C95-C92 \\sim C95A-C92 \\sim C93A-C92 
 \\sim C94-C92
 with sigma of 0.02
 N1S-C1S \\sim N2S-C3S \\sim N3S-C5S \\sim N4S-C7S \\sim N5S-C9S
 with sigma of 0.02
 C1S-C2S \\sim C3S-C4S \\sim C6S-C5S \\sim C8S-C7S \\sim C9S-C10S
 with sigma of 0.02
3. Others
 1*[Sof(N3S)+Sof(C5S)+Sof(C6S)+Sof(H6SA)+Sof(H6SB)+Sof(H6SC)]+1*[Sof(N4S)+
 Sof(C7S)+Sof(C8S)+Sof(H8SA)+Sof(H8SB)+Sof(H8SC)]+1*[Sof(N5S)+Sof(C9S)+
 Sof(C10S)+Sof(H10A)+Sof(H10B)+Sof(H10C)]=1 with esd of 0.0001
 Sof(P3)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=Sof(F36)=1-FVAR(1)
 Sof(P2)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=FVAR(1)
 Sof(O8A)=Sof(H61C)=Sof(H61D)=Sof(H64C)=Sof(H64D)=Sof(C62A)=Sof(H62C)=
 Sof(H62D)=Sof(C63A)=Sof(H63C)=Sof(H63D)=1-FVAR(2)
 Sof(O8)=Sof(H61A)=Sof(H61B)=Sof(H64A)=Sof(H64B)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=FVAR(2)
 Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C94A)=Sof(H94D)=Sof(H94E)=
 Sof(H94F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=1-FVAR(3)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(3)
 Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(4)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(4)
 Sof(N3S)=Sof(C5S)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(H6SC)=FVAR(5)
 Sof(N4S)=Sof(C7S)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=FVAR(6)
 Sof(N5S)=Sof(C9S)=Sof(C10S)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(7)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C32(H32A,
 H32B), C33(H33A,H33B), C30(H30A,H30B), C31(H31A,H31B), C30A(H30C,H30D),
 C31A(H31C,H31D), C59(H59A,H59B), C60(H60A,H60B), C61(H61C,H61D), C61(H61A,
 H61B), C64(H64C,H64D), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B),
 C62(H62A,H62B), C63(H63A,H63B), C62A(H62C,H62D), C63A(H63C,H63D), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B)
4.b Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C8S(H8SA,H8SB,H8SC), C10S(H10A,H10B,
 H10C)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C8(H8), C10(H10), C12(H12), C13(H13), C15(H15),
C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C34(H34),
 C36(H36), C38(H38), C41(H41), C43(H43), C45(H45), C46(H46), C48(H48),
C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C73(H73),
  C75(H75), C77(H77), C87(H87), C89(H89), C91(H91)
4.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,
H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C97(H97A,H97B,H97C), C98(H98A,
 H98B,H98C), C99(H99A,H99B,H99C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C),
 C95(H95A,H95B,H95C), C93A(H93D,H93E,H93F), C94A(H94D,H94E,H94F), C95A(H95D,
 H95E,H95F), C6S(H6SA,H6SB,H6SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
F1 F 0.1878(3) -0.0554(2) 0.0623(2) 0.1205(15) Uani 1 1 d . U . . .
F2 F 0.4336(3) 0.0690(2) 0.02763(19) 0.1166(14) Uani 1 1 d . U . . .
O1 O 0.2307(2) -0.49875(15) 0.4949(2) 0.0598(8) Uani 1 1 d . U . . .
O2 O 0.3336(3) -0.5784(2) 0.5763(3) 0.0955(13) Uani 1 1 d . U . . .
O3 O 0.3549(3) -0.5257(2) 0.6970(3) 0.1091(15) Uani 1 1 d . U . . .
O4 O 0.4382(5) -0.3771(3) 0.6568(4) 0.143(2) Uani 1 1 d . U . . .
O5 O 0.45488(15) -0.23633(13) 0.54499(15) 0.0402(5) Uani 1 1 d . U . . .
N1 N 0.16341(19) -0.36204(17) 0.49504(17) 0.0389(6) Uani 1 1 d . U . . .
N2 N 0.24141(17) -0.21119(15) 0.44192(16) 0.0317(6) Uani 1 1 d . U . . .
N3 N 0.34010(16) -0.16032(14) 0.50598(15) 0.0289(5) Uani 1 1 d . U . . .
C1 C 0.1530(2) -0.3093(2) 0.4411(2) 0.0423(8) Uani 1 1 d . U . . .
H1 H 0.1113 -0.3196 0.4251 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2031(2) -0.2328(2) 0.4022(2) 0.0359(7) Uani 1 1 d . U . . .
C3 C 0.2109(2) -0.1888(2) 0.3267(2) 0.0401(8) Uani 1 1 d . U . . .
H3 H 0.1820 -0.2071 0.3018 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2608(2) -0.11841(19) 0.2877(2) 0.0373(7) Uani 1 1 d . U . . .
C5 C 0.2981(2) -0.09428(19) 0.3299(2) 0.0350(7) Uani 1 1 d . U . . .
H5 H 0.3306 -0.0453 0.3073 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2877(2) -0.14182(18) 0.40499(19) 0.0311(6) Uani 1 1 d . U . . .
C7 C 0.2761(3) -0.0719(2) 0.2036(2) 0.0483(9) Uani 1 1 d . U . . .
C8 C 0.2214(4) -0.0832(3) 0.1726(3) 0.0614(11) Uani 1 1 d . U . . .
H8 H 0.1716 -0.1185 0.2050 0.074 Uiso 1 1 calc R U . . .
C9 C 0.2407(5) -0.0418(3) 0.0928(3) 0.0846(16) Uani 1 1 d . U . . .
C10 C 0.3097(5) 0.0091(4) 0.0434(3) 0.0957(17) Uani 1 1 d . U . . .
H10 H 0.3208 0.0366 -0.0108 0.115 Uiso 1 1 calc R U . . .
C11 C 0.3626(4) 0.0190(3) 0.0755(3) 0.0842(15) Uani 1 1 d . U . . .
C12 C 0.3476(3) -0.0198(3) 0.1542(2) 0.0619(11) Uani 1 1 d . U . . .
H12 H 0.3862 -0.0107 0.1742 0.074 Uiso 1 1 calc R U . . .
C13 C 0.33062(19) -0.11567(17) 0.44631(19) 0.0312(6) Uani 1 1 d . U . . .
H13 H 0.3524 -0.0628 0.4276 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3805(2) -0.12650(18) 0.54159(18) 0.0315(6) Uani 1 1 d . U . . .
C15 C 0.3621(2) -0.0551(2) 0.5564(2) 0.0396(8) Uani 1 1 d . U . . .
H15 H 0.3225 -0.0268 0.5411 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4007(3) -0.0249(2) 0.5934(2) 0.0488(9) Uani 1 1 d . U . . .
H16 H 0.3870 0.0234 0.6042 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4592(3) -0.0652(2) 0.6142(2) 0.0517(9) Uani 1 1 d . U . . .
H17 H 0.4859 -0.0444 0.6395 0.062 Uiso 1 1 calc R U . . .
C18 C 0.4796(2) -0.1357(2) 0.5989(2) 0.0466(9) Uani 1 1 d . U . . .
H18 H 0.5208 -0.1625 0.6126 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4397(2) -0.1671(2) 0.5633(2) 0.0360(7) Uani 1 1 d . U . . .
C20 C 0.1089(2) -0.4326(2) 0.5302(2) 0.0433(8) Uani 1 1 d . U . . .
C21 C 0.0219(3) -0.4316(3) 0.5641(2) 0.0497(9) Uani 1 1 d . U . . .
H21 H -0.0020 -0.3835 0.5623 0.060 Uiso 1 1 calc R U . . .
C22 C -0.0316(3) -0.5016(3) 0.6013(2) 0.0559(10) Uani 1 1 d . U . . .
H22 H -0.0916 -0.5016 0.6259 0.067 Uiso 1 1 calc R U . . .
C23 C 0.0053(3) -0.5698(3) 0.6011(2) 0.0566(10) Uani 1 1 d . U . . .
H23 H -0.0303 -0.6172 0.6261 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0909(3) -0.5721(3) 0.5665(3) 0.0582(11) Uani 1 1 d . U . . .
H24 H 0.1138 -0.6206 0.5668 0.070 Uiso 1 1 calc R U . . .
C25 C 0.1462(3) -0.5030(2) 0.5302(2) 0.0511(9) Uani 1 1 d . U . . .
C26 C 0.2727(4) -0.5683(3) 0.4843(4) 0.0770(14) Uani 1 1 d . U . . .
H26A H 0.3312 -0.5535 0.4399 0.092 Uiso 1 1 calc R U . . .
H26B H 0.2418 -0.5998 0.4680 0.092 Uiso 1 1 calc R U . . .
C27 C 0.2765(4) -0.6166(3) 0.5607(4) 0.0884(16) Uani 1 1 d . U . . .
H27A H 0.2192 -0.6253 0.6071 0.106 Uiso 1 1 calc R U . . .
H27B H 0.2953 -0.6677 0.5544 0.106 Uiso 1 1 calc R U . . .
C28 C 0.3429(4) -0.6235(3) 0.6455(5) 0.103(2) Uani 1 1 d . U . . .
H28A H 0.3669 -0.6720 0.6352 0.123 Uiso 1 1 calc R U . . .
H28B H 0.2862 -0.6377 0.6928 0.123 Uiso 1 1 calc R U . . .
C29 C 0.3982(5) -0.5825(4) 0.6653(6) 0.120(2) Uani 1 1 d . U . . .
H29A H 0.4133 -0.6191 0.7054 0.144 Uiso 1 1 calc R U . . .
H29B H 0.4513 -0.5591 0.6157 0.144 Uiso 1 1 calc R U . . .
C32 C 0.5066(5) -0.3240(3) 0.6321(4) 0.0886(17) Uani 1 1 d . U . . .
H32A H 0.5565 -0.3514 0.6316 0.106 Uiso 1 1 calc R U . . .
H32B H 0.4924 -0.2923 0.6702 0.106 Uiso 1 1 calc R U . . .
C33 C 0.5263(3) -0.2733(3) 0.5487(3) 0.0617(11) Uani 1 1 d . U . . .
H33A H 0.5732 -0.2332 0.5314 0.074 Uiso 1 1 calc R U . . .
H33B H 0.5459 -0.3049 0.5104 0.074 Uiso 1 1 calc R U . . .
C30 C 0.3698(15) -0.4871(9) 0.7561(13) 0.115(5) Uani 0.57(2) 1 d . U P A 1
H30A H 0.3257 -0.4519 0.7743 0.138 Uiso 0.57(2) 1 calc R U P A 1
H30B H 0.3663 -0.5277 0.8047 0.138 Uiso 0.57(2) 1 calc R U P A 1
C31 C 0.4528(13) -0.4443(8) 0.7123(11) 0.122(7) Uani 0.57(2) 1 d . U P A 1
H31A H 0.4962 -0.4747 0.6821 0.147 Uiso 0.57(2) 1 calc R U P A 1
H31B H 0.4702 -0.4283 0.7492 0.147 Uiso 0.57(2) 1 calc R U P A 1
C30A C 0.4163(11) -0.5101(11) 0.7189(12) 0.090(4) Uani 0.43(2) 1 d . U P A 2
H30C H 0.4736 -0.4990 0.6723 0.108 Uiso 0.43(2) 1 calc R U P A 2
H30D H 0.4167 -0.5531 0.7640 0.108 Uiso 0.43(2) 1 calc R U P A 2
C31A C 0.3852(17) -0.4379(11) 0.7459(13) 0.102(5) Uani 0.43(2) 1 d . U P A 2
H31C H 0.4028 -0.4310 0.7865 0.122 Uiso 0.43(2) 1 calc R U P A 2
H31D H 0.3230 -0.4367 0.7663 0.122 Uiso 0.43(2) 1 calc R U P A 2
F3 F 0.0357(2) 0.0040(2) 0.21600(17) 0.1041(14) Uani 1 1 d . U . . .
F4 F 0.2027(4) 0.1793(2) 0.2409(2) 0.149(2) Uani 1 1 d . U . . .
O6 O -0.0627(2) -0.44047(15) 0.76357(16) 0.0553(7) Uani 1 1 d . U . . .
O7 O 0.0621(5) -0.5263(3) 0.8168(4) 0.156(3) Uani 1 1 d . U . . .
O9 O 0.1976(2) -0.35716(18) 0.87881(17) 0.0630(8) Uani 1 1 d . U . . .
O10 O 0.23334(16) -0.20483(13) 0.75881(15) 0.0399(5) Uani 1 1 d . U . . .
O8 O 0.1771(6) -0.5208(4) 0.8949(5) 0.068(3) Uani 0.437(13) 1 d . U P B 1
O8A O 0.1082(8) -0.4821(5) 0.9153(6) 0.099(4) Uani 0.563(13) 1 d . U P B 2
N4 N -0.0645(2) -0.29148(17) 0.67563(19) 0.0460(7) Uani 1 1 d . U . . .
N5 N 0.05258(16) -0.16016(14) 0.61130(15) 0.0296(5) Uani 1 1 d . U . . .
N6 N 0.14030(16) -0.11938(15) 0.69105(16) 0.0301(5) Uani 1 1 d . U . . .
C34 C -0.0467(3) -0.2448(2) 0.6054(2) 0.0470(9) Uani 1 1 d . U . . .
H34 H -0.0747 -0.2552 0.5759 0.056 Uiso 1 1 calc R U . . .
C35 C 0.0154(2) -0.17559(18) 0.5680(2) 0.0347(7) Uani 1 1 d . U . . .
C36 C 0.0286(2) -0.12812(19) 0.4921(2) 0.0357(7) Uani 1 1 d . U . . .
H36 H 0.0013 -0.1425 0.4638 0.043 Uiso 1 1 calc R U . . .
C37 C 0.08187(19) -0.05933(17) 0.45738(18) 0.0288(6) Uani 1 1 d . U . . .
C38 C 0.11934(19) -0.04279(17) 0.50294(19) 0.0304(6) Uani 1 1 d . U . . .
H38 H 0.1557 0.0037 0.4826 0.037 Uiso 1 1 calc R U . . .
C39 C 0.10369(18) -0.09431(17) 0.57835(19) 0.0285(6) Uani 1 1 d . U . . .
C40 C 0.09560(19) -0.00645(17) 0.37708(19) 0.0302(6) Uani 1 1 d . U . . .
C41 C 0.0571(2) -0.0246(2) 0.3330(2) 0.0478(9) Uani 1 1 d . U . . .
H41 H 0.0214 -0.0716 0.3542 0.057 Uiso 1 1 calc R U . . .
C42 C 0.0709(2) 0.0254(3) 0.2589(2) 0.0490(9) Uani 1 1 d . U . . .
C43 C 0.1195(3) 0.0952(2) 0.2256(2) 0.0451(8) Uani 1 1 d . U . . .
H43 H 0.1275 0.1296 0.1748 0.054 Uiso 1 1 calc R U . . .
C44 C 0.1555(4) 0.1117(2) 0.2705(3) 0.0654(13) Uani 1 1 d . U . . .
C45 C 0.1457(3) 0.0632(2) 0.3445(2) 0.0585(11) Uani 1 1 d . U . . .
H45 H 0.1731 0.0777 0.3727 0.070 Uiso 1 1 calc R U . . .
C46 C 0.1427(2) -0.07355(18) 0.6259(2) 0.0334(7) Uani 1 1 d . U . . .
H46 H 0.1713 -0.0231 0.6067 0.040 Uiso 1 1 calc R U . . .
C47 C 0.1734(2) -0.08826(18) 0.7343(2) 0.0340(7) Uani 1 1 d . U . . .
C48 C 0.1600(3) -0.0139(2) 0.7424(2) 0.0455(8) Uani 1 1 d . U . . .
H48 H 0.1297 0.0178 0.7168 0.055 Uiso 1 1 calc R U . . .
C49 C 0.1899(3) 0.0146(2) 0.7869(3) 0.0537(10) Uani 1 1 d . U . . .
H49 H 0.1806 0.0656 0.7913 0.064 Uiso 1 1 calc R U . . .
C50 C 0.2327(2) -0.0308(2) 0.8245(2) 0.0460(8) Uani 1 1 d . U . . .
H50 H 0.2520 -0.0117 0.8562 0.055 Uiso 1 1 calc R U . . .
C51 C 0.2483(2) -0.1046(2) 0.8167(2) 0.0412(8) Uani 1 1 d . U . . .
H51 H 0.2790 -0.1355 0.8423 0.049 Uiso 1 1 calc R U . . .
C52 C 0.2191(2) -0.13347(19) 0.7715(2) 0.0342(7) Uani 1 1 d . U . . .
C53 C -0.1358(3) -0.3473(2) 0.7098(3) 0.0550(10) Uani 1 1 d . U . . .
C54 C -0.2070(3) -0.3284(3) 0.6997(3) 0.0710(14) Uani 1 1 d . U . . .
H54 H -0.2071 -0.2790 0.6656 0.085 Uiso 1 1 calc R U . . .
C55 C -0.2791(4) -0.3808(3) 0.7388(4) 0.0829(16) Uani 1 1 d . U . . .
H55 H -0.3274 -0.3683 0.7295 0.099 Uiso 1 1 calc R U . . .
C56 C -0.2800(4) -0.4509(3) 0.7912(4) 0.0806(15) Uani 1 1 d . U . . .
H56 H -0.3309 -0.4850 0.8213 0.097 Uiso 1 1 calc R U . . .
C57 C -0.2096(4) -0.4720(3) 0.8006(3) 0.0687(13) Uani 1 1 d . U . . .
H57 H -0.2110 -0.5216 0.8353 0.082 Uiso 1 1 calc R U . . .
C58 C -0.1347(3) -0.4215(2) 0.7598(3) 0.0562(10) Uani 1 1 d . U . . .
C59 C -0.0564(4) -0.5233(2) 0.7922(3) 0.0743(15) Uani 1 1 d . U . . .
H59A H -0.0849 -0.5524 0.7718 0.089 Uiso 1 1 calc R U . . .
H59B H -0.0858 -0.5410 0.8524 0.089 Uiso 1 1 calc R U . . .
C60 C 0.0326(5) -0.5393(3) 0.7641(4) 0.0844(17) Uani 1 1 d . U . . .
H60A H 0.0376 -0.5938 0.7628 0.101 Uiso 1 1 calc R U . . .
H60B H 0.0670 -0.5051 0.7084 0.101 Uiso 1 1 calc R U . . .
C61 C 0.1153(6) -0.5648(3) 0.8292(6) 0.118(3) Uani 1 1 d . U . . .
H61C H 0.1697 -0.5524 0.7790 0.142 Uiso 0.563(13) 1 calc R U P B 2
H61D H 0.0969 -0.6205 0.8441 0.142 Uiso 0.563(13) 1 calc R U P B 2
H61A H 0.1673 -0.5427 0.7780 0.142 Uiso 0.437(13) 1 calc R U P B 1
H61B H 0.1002 -0.6155 0.8256 0.142 Uiso 0.437(13) 1 calc R U P B 1
C64 C 0.1592(5) -0.4096(4) 0.9573(3) 0.099(2) Uani 1 1 d . U . . .
H64C H 0.1972 -0.4081 0.9829 0.119 Uiso 0.563(13) 1 calc R U P B 2
H64D H 0.1060 -0.3891 0.9888 0.119 Uiso 0.563(13) 1 calc R U P B 2
H64A H 0.1147 -0.3858 0.9955 0.119 Uiso 0.437(13) 1 calc R U P B 1
H64B H 0.2018 -0.4258 0.9778 0.119 Uiso 0.437(13) 1 calc R U P B 1
C65 C 0.2506(3) -0.2956(3) 0.8713(2) 0.0554(10) Uani 1 1 d . U . . .
H65A H 0.2945 -0.3163 0.8886 0.066 Uiso 1 1 calc R U . . .
H65B H 0.2168 -0.2634 0.9061 0.066 Uiso 1 1 calc R U . . .
C66 C 0.2920(2) -0.2477(2) 0.7835(2) 0.0424(8) Uani 1 1 d . U . . .
H66A H 0.3381 -0.2111 0.7749 0.051 Uiso 1 1 calc R U . . .
H66B H 0.3178 -0.2823 0.7489 0.051 Uiso 1 1 calc R U . . .
C62 C 0.1468(10) -0.5862(7) 0.8838(9) 0.068(4) Uani 0.437(13) 1 d . U P B 1
H62A H 0.1938 -0.6187 0.8648 0.082 Uiso 0.437(13) 1 calc R U P B 1
H62B H 0.1018 -0.6177 0.9364 0.082 Uiso 0.437(13) 1 calc R U P B 1
C63 C 0.1142(9) -0.4893(7) 0.9467(8) 0.058(3) Uani 0.437(13) 1 d . U P B 1
H63A H 0.0842 -0.5284 1.0003 0.069 Uiso 0.437(13) 1 calc R U P B 1
H63B H 0.0726 -0.4721 0.9251 0.069 Uiso 0.437(13) 1 calc R U P B 1
C62A C 0.1284(9) -0.5479(9) 0.8991(7) 0.077(3) Uani 0.563(13) 1 d . U P B 2
H62C H 0.0953 -0.5900 0.9495 0.092 Uiso 0.563(13) 1 calc R U P B 2
H62D H 0.1891 -0.5515 0.8864 0.092 Uiso 0.563(13) 1 calc R U P B 2
C63A C 0.1430(11) -0.4714(8) 0.9660(7) 0.103(4) Uani 0.563(13) 1 d . U P B 2
H63C H 0.1018 -0.4954 1.0234 0.124 Uiso 0.563(13) 1 calc R U P B 2
H63D H 0.1950 -0.4985 0.9553 0.124 Uiso 0.563(13) 1 calc R U P B 2
N7 N 0.29990(18) -0.33427(16) 0.54149(16) 0.0290(5) Uani 1 1 d . U . . .
H7A H 0.316(2) -0.286(2) 0.5330(19) 0.021(8) Uiso 1 1 d . . . . .
H7B H 0.264(3) -0.332(2) 0.525(2) 0.030(9) Uiso 1 1 d . . . . .
N8 N 0.06277(19) -0.28354(16) 0.73698(16) 0.0315(6) Uani 1 1 d . U . . .
H8A H 0.022(2) -0.2755(19) 0.728(2) 0.023(8) Uiso 1 1 d . . . . .
H8B H 0.082(3) -0.237(3) 0.735(3) 0.047(11) Uiso 1 1 d . . . . .
C67 C 0.3728(2) -0.37121(18) 0.49052(19) 0.0335(7) Uani 1 1 d . U . . .
H67A H 0.3536 -0.4252 0.4986 0.040 Uiso 1 1 calc R U . . .
H67B H 0.4184 -0.3727 0.5080 0.040 Uiso 1 1 calc R U . . .
C68 C 0.2641(2) -0.3791(2) 0.62885(19) 0.0396(8) Uani 1 1 d . U . . .
H68A H 0.3113 -0.3929 0.6436 0.048 Uiso 1 1 calc R U . . .
H68B H 0.2326 -0.4278 0.6376 0.048 Uiso 1 1 calc R U . . .
C69 C 0.2046(2) -0.3340(2) 0.6844(2) 0.0375(7) Uani 1 1 d . U . . .
H69A H 0.1905 -0.3626 0.7415 0.045 Uiso 1 1 calc R U . . .
H69B H 0.2346 -0.2830 0.6717 0.045 Uiso 1 1 calc R U . . .
C70 C 0.1237(2) -0.32138(19) 0.67637(19) 0.0338(7) Uani 1 1 d . U . . .
H70A H 0.0962 -0.3719 0.6841 0.041 Uiso 1 1 calc R U . . .
H70B H 0.1372 -0.2884 0.6208 0.041 Uiso 1 1 calc R U . . .
C71 C 0.0357(2) -0.32853(18) 0.82355(19) 0.0335(7) Uani 1 1 d . U . . .
H71A H 0.0850 -0.3306 0.8358 0.040 Uiso 1 1 calc R U . . .
H71B H 0.0151 -0.3823 0.8324 0.040 Uiso 1 1 calc R U . . .
C72 C 0.4073(2) -0.32679(18) 0.40187(19) 0.0308(6) Uani 1 1 d . U . . .
C73 C 0.3809(2) -0.3487(2) 0.3512(2) 0.0369(7) Uani 1 1 d . U . . .
H73 H 0.3407 -0.3927 0.3728 0.044 Uiso 1 1 calc R U . . .
C74 C 0.4121(2) -0.3073(2) 0.2694(2) 0.0389(7) Uani 1 1 d . U . . .
C75 C 0.4716(2) -0.2435(2) 0.2397(2) 0.0356(7) Uani 1 1 d . U . . .
H75 H 0.4940 -0.2150 0.1838 0.043 Uiso 1 1 calc R U . . .
C76 C 0.4994(2) -0.21996(18) 0.28907(19) 0.0325(7) Uani 1 1 d . U . . .
C77 C 0.46618(19) -0.26221(18) 0.37058(19) 0.0302(6) Uani 1 1 d . U . . .
H77 H 0.4838 -0.2469 0.4054 0.036 Uiso 1 1 calc R U . . .
C78 C 0.3855(3) -0.3346(3) 0.2129(2) 0.0528(10) Uani 1 1 d . U . . .
C79 C 0.4105(5) -0.2728(4) 0.1319(3) 0.103(2) Uani 1 1 d . U . . .
H79A H 0.3761 -0.2294 0.1406 0.154 Uiso 1 1 calc R U . . .
H79B H 0.4006 -0.2950 0.0948 0.154 Uiso 1 1 calc R U . . .
H79C H 0.4707 -0.2544 0.1082 0.154 Uiso 1 1 calc R U . . .
C80 C 0.4348(3) -0.4048(4) 0.1942(4) 0.0798(16) Uani 1 1 d . U . . .
H80A H 0.4959 -0.3897 0.1700 0.120 Uiso 1 1 calc R U . . .
H80B H 0.4217 -0.4222 0.1561 0.120 Uiso 1 1 calc R U . . .
H80C H 0.4180 -0.4471 0.2447 0.120 Uiso 1 1 calc R U . . .
C81 C 0.2918(3) -0.3610(3) 0.2536(3) 0.0576(11) Uani 1 1 d . U . . .
H81A H 0.2793 -0.4074 0.2997 0.086 Uiso 1 1 calc R U . . .
H81B H 0.2760 -0.3732 0.2145 0.086 Uiso 1 1 calc R U . . .
H81C H 0.2593 -0.3197 0.2730 0.086 Uiso 1 1 calc R U . . .
C82 C 0.5676(2) -0.15065(19) 0.2525(2) 0.0377(7) Uani 1 1 d . U . . .
C83 C 0.6504(2) -0.1710(2) 0.1905(2) 0.0470(9) Uani 1 1 d . U . . .
H83A H 0.6707 -0.2153 0.2183 0.071 Uiso 1 1 calc R U . . .
H83B H 0.6934 -0.1264 0.1648 0.071 Uiso 1 1 calc R U . . .
H83C H 0.6400 -0.1843 0.1489 0.071 Uiso 1 1 calc R U . . .
C84 C 0.5390(3) -0.0788(2) 0.2098(3) 0.0599(11) Uani 1 1 d . U . . .
H84A H 0.5279 -0.0898 0.1675 0.090 Uiso 1 1 calc R U . . .
H84B H 0.5838 -0.0358 0.1850 0.090 Uiso 1 1 calc R U . . .
H84C H 0.4870 -0.0648 0.2495 0.090 Uiso 1 1 calc R U . . .
C85 C 0.5858(3) -0.1313(3) 0.3170(3) 0.0602(12) Uani 1 1 d . U . . .
H85A H 0.5334 -0.1192 0.3579 0.090 Uiso 1 1 calc R U . . .
H85B H 0.6285 -0.0865 0.2914 0.090 Uiso 1 1 calc R U . . .
H85C H 0.6072 -0.1759 0.3432 0.090 Uiso 1 1 calc R U . . .
C86 C -0.0340(2) -0.29240(18) 0.88031(19) 0.0315(6) Uani 1 1 d . U . . .
C87 C -0.0138(2) -0.24315(18) 0.91557(19) 0.0327(7) Uani 1 1 d . U . . .
H87 H 0.0441 -0.2309 0.9019 0.039 Uiso 1 1 calc R U . . .
C88 C -0.0770(2) -0.21131(19) 0.97079(19) 0.0361(7) Uani 1 1 d . U . . .
C89 C -0.1605(2) -0.2305(2) 0.9882(2) 0.0406(8) Uani 1 1 d . U . . .
H89 H -0.2044 -0.2095 1.0257 0.049 Uiso 1 1 calc R U . . .
C90 C -0.1831(2) -0.2791(2) 0.9533(2) 0.0423(8) Uani 1 1 d . U . . .
C91 C -0.1183(2) -0.30975(19) 0.8990(2) 0.0354(7) Uani 1 1 d . U . . .
H91 H -0.1318 -0.3430 0.8743 0.042 Uiso 1 1 calc R U . . .
C92 C -0.0572(3) -0.1591(2) 1.0129(2) 0.0467(9) Uani 1 1 d D U . . .
C96 C -0.2776(2) -0.2988(3) 0.9769(3) 0.0618(11) Uani 1 1 d . U . . .
C97 C -0.3210(3) -0.2248(3) 0.9660(4) 0.0796(15) Uani 1 1 d . U . . .
H97A H -0.3158 -0.1946 0.9995 0.119 Uiso 1 1 calc R U . . .
H97B H -0.3812 -0.2381 0.9828 0.119 Uiso 1 1 calc R U . . .
H97C H -0.2938 -0.1940 0.9088 0.119 Uiso 1 1 calc R U . . .
C98 C -0.3196(3) -0.3459(4) 1.0679(4) 0.0891(17) Uani 1 1 d . U . . .
H98A H -0.2901 -0.3922 1.0759 0.134 Uiso 1 1 calc R U . . .
H98B H -0.3794 -0.3615 1.0849 0.134 Uiso 1 1 calc R U . . .
H98C H -0.3161 -0.3139 1.1004 0.134 Uiso 1 1 calc R U . . .
C99 C -0.2889(3) -0.3468(3) 0.9267(4) 0.0762(15) Uani 1 1 d . U . . .
H99A H -0.2568 -0.3196 0.8687 0.114 Uiso 1 1 calc R U . . .
H99B H -0.3493 -0.3541 0.9403 0.114 Uiso 1 1 calc R U . . .
H99C H -0.2680 -0.3974 0.9389 0.114 Uiso 1 1 calc R U . . .
C93 C 0.0343(3) -0.1405(4) 0.9845(3) 0.0575(15) Uani 0.824(7) 1 d D U P C 1
H93A H 0.0610 -0.1886 0.9926 0.086 Uiso 0.824(7) 1 calc R U P C 1
H93B H 0.0423 -0.1087 1.0153 0.086 Uiso 0.824(7) 1 calc R U P C 1
H93C H 0.0603 -0.1118 0.9265 0.086 Uiso 0.824(7) 1 calc R U P C 1
C94 C -0.1016(4) -0.0834(3) 1.0003(3) 0.0558(14) Uani 0.824(7) 1 d D U P C 1
H94A H -0.0778 -0.0558 0.9422 0.084 Uiso 0.824(7) 1 calc R U P C 1
H94B H -0.0921 -0.0502 1.0292 0.084 Uiso 0.824(7) 1 calc R U P C 1
H94C H -0.1627 -0.0969 1.0217 0.084 Uiso 0.824(7) 1 calc R U P C 1
C95 C -0.1003(3) -0.2009(3) 1.1062(3) 0.0503(13) Uani 0.824(7) 1 d D U P C 1
H95A H -0.1609 -0.2138 1.1247 0.075 Uiso 0.824(7) 1 calc R U P C 1
H95B H -0.0932 -0.1665 1.1352 0.075 Uiso 0.824(7) 1 calc R U P C 1
H95C H -0.0737 -0.2485 1.1174 0.075 Uiso 0.824(7) 1 calc R U P C 1
C93A C 0.0073(16) -0.0895(12) 0.9407(12) 0.057(5) Uani 0.176(7) 1 d D U P C 2
H93D H 0.0536 -0.1104 0.9020 0.086 Uiso 0.176(7) 1 calc R U P C 2
H93E H 0.0307 -0.0585 0.9628 0.086 Uiso 0.176(7) 1 calc R U P C 2
H93F H -0.0228 -0.0568 0.9130 0.086 Uiso 0.176(7) 1 calc R U P C 2
C94A C -0.1213(14) -0.1276(14) 1.0764(13) 0.057(6) Uani 0.176(7) 1 d D U P C 2
H94D H -0.1784 -0.1433 1.0853 0.086 Uiso 0.176(7) 1 calc R U P C 2
H94E H -0.1115 -0.0710 1.0586 0.086 Uiso 0.176(7) 1 calc R U P C 2
H94F H -0.1164 -0.1479 1.1272 0.086 Uiso 0.176(7) 1 calc R U P C 2
C95A C 0.0186(15) -0.1929(15) 1.0315(18) 0.057(5) Uani 0.176(7) 1 d D U P C 2
H95D H -0.0023 -0.2417 1.0755 0.085 Uiso 0.176(7) 1 calc R U P C 2
H95E H 0.0415 -0.1556 1.0481 0.085 Uiso 0.176(7) 1 calc R U P C 2
H95F H 0.0634 -0.2023 0.9826 0.085 Uiso 0.176(7) 1 calc R U P C 2
P1 P 0.22677(7) 0.17510(6) 0.50564(7) 0.0559(3) Uani 1 1 d . U . . .
F11 F 0.1757(2) 0.24955(14) 0.50936(19) 0.0835(9) Uani 1 1 d . U . . .
F12 F 0.30852(19) 0.22651(18) 0.43177(19) 0.0802(9) Uani 1 1 d . U . . .
F13 F 0.27611(19) 0.09951(19) 0.4989(2) 0.1020(12) Uani 1 1 d . U . . .
F14 F 0.14440(17) 0.12177(14) 0.57785(18) 0.0699(7) Uani 1 1 d . U . . .
F15 F 0.19650(18) 0.16139(15) 0.44298(19) 0.0685(7) Uani 1 1 d . U . . .
F16 F 0.2578(3) 0.1868(3) 0.5675(2) 0.1210(16) Uani 1 1 d . U . . .
P2 P 0.16215(18) -0.26606(14) 1.1159(2) 0.0418(7) Uani 0.472(3) 1 d . U P D 1
F21 F 0.1055(4) -0.1989(3) 1.1396(4) 0.0660(15) Uani 0.472(3) 1 d . U P D 1
F22 F 0.2358(4) -0.2290(3) 1.1268(3) 0.0605(13) Uani 0.472(3) 1 d . U P D 1
F23 F 0.2193(4) -0.3348(3) 1.0920(3) 0.0589(13) Uani 0.472(3) 1 d . U P D 1
F24 F 0.0897(4) -0.3045(3) 1.1037(4) 0.0663(15) Uani 0.472(3) 1 d . U P D 1
F25 F 0.2035(4) -0.2157(3) 1.0219(3) 0.0538(12) Uani 0.472(3) 1 d . U P D 1
F26 F 0.1216(4) -0.3150(4) 1.2081(4) 0.0676(15) Uani 0.472(3) 1 d . U P D 1
P3 P 0.42708(14) -0.40300(17) 0.9473(2) 0.0504(6) Uani 0.528(3) 1 d . U P D 2
F31 F 0.4912(5) -0.3607(6) 0.9634(6) 0.124(3) Uani 0.528(3) 1 d . U P D 2
F32 F 0.5034(6) -0.4189(7) 0.8784(7) 0.121(3) Uani 0.528(3) 1 d . U P D 2
F33 F 0.3600(5) -0.4432(5) 0.9333(5) 0.112(2) Uani 0.528(3) 1 d . U P D 2
F34 F 0.3479(5) -0.3823(5) 1.0164(5) 0.118(2) Uani 0.528(3) 1 d . U P D 2
F35 F 0.4274(5) -0.3285(5) 0.8805(6) 0.133(3) Uani 0.528(3) 1 d . U P D 2
F36 F 0.4245(5) -0.4718(6) 1.0142(5) 0.118(3) Uani 0.528(3) 1 d . U P D 2
N1S N -0.0180(3) 0.2318(3) 0.6352(3) 0.0826(13) Uani 1 1 d D U . . .
C1S C 0.0157(4) 0.2189(3) 0.6752(4) 0.0754(14) Uani 1 1 d D U . . .
C2S C 0.0612(5) 0.2022(5) 0.7240(5) 0.100(2) Uani 1 1 d D U . . .
H2SA H 0.1224 0.2101 0.6884 0.151 Uiso 1 1 calc R U . . .
H2SB H 0.0454 0.1483 0.7583 0.151 Uiso 1 1 calc R U . . .
H2SC H 0.0466 0.2368 0.7584 0.151 Uiso 1 1 calc R U . . .
N2S N -0.4145(5) -0.0753(3) 0.7266(5) 0.131(3) Uani 1 1 d D U . . .
C3S C -0.4044(4) -0.1387(3) 0.7427(4) 0.0787(15) Uani 1 1 d D U . . .
C4S C -0.3917(5) -0.2185(4) 0.7603(5) 0.115(3) Uani 1 1 d D U . . .
H4SA H -0.3603 -0.2318 0.7094 0.172 Uiso 1 1 calc R U . . .
H4SB H -0.4469 -0.2497 0.7917 0.172 Uiso 1 1 calc R U . . .
H4SC H -0.3592 -0.2292 0.7919 0.172 Uiso 1 1 calc R U . . .
N3S N 0.4191(8) -0.2413(9) 0.8931(11) 0.115(6) Uani 0.395(3) 1 d D U P E 1
C5S C 0.4070(8) -0.1919(7) 0.9218(9) 0.076(3) Uani 0.395(3) 1 d D U P E 1
C6S C 0.3912(8) -0.1304(6) 0.9498(8) 0.071(3) Uani 0.395(3) 1 d D U P E 1
H6SA H 0.3491 -0.1023 0.9351 0.106 Uiso 0.395(3) 1 calc R U P E 1
H6SB H 0.4438 -0.0961 0.9258 0.106 Uiso 0.395(3) 1 calc R U P E 1
H6SC H 0.3690 -0.1474 1.0091 0.106 Uiso 0.395(3) 1 calc R U P E 1
N4S N 0.4984(11) -0.4080(11) 0.8314(8) 0.081(5) Uani 0.289(3) 1 d D U P F 1
C7S C 0.4611(17) -0.426(2) 0.9010(9) 0.102(10) Uani 0.289(3) 1 d D U P F 1
C8S C 0.4168(13) -0.4304(10) 0.9836(12) 0.061(6) Uani 0.289(3) 1 d D U P F 1
H8SA H 0.3960 -0.3802 0.9887 0.092 Uiso 0.289(3) 1 calc R U P F 1
H8SB H 0.4549 -0.4433 1.0094 0.092 Uiso 0.289(3) 1 calc R U P F 1
H8SC H 0.3687 -0.4704 1.0104 0.092 Uiso 0.289(3) 1 calc R U P F 1
N5S N 0.2551(15) -0.2181(10) 1.0349(11) 0.092(5) Uani 0.315(3) 1 d D U P G 2
C9S C 0.1960(16) -0.2543(15) 1.0892(15) 0.088(8) Uani 0.315(3) 1 d D U P G 2
C10S C 0.1247(17) -0.2751(10) 1.1637(15) 0.097(7) Uani 0.315(3) 1 d D U P G 2
H10A H 0.0735 -0.2687 1.1552 0.145 Uiso 0.315(3) 1 calc R U P G 2
H10B H 0.1259 -0.2421 1.1963 0.145 Uiso 0.315(3) 1 calc R U P G 2
H10C H 0.1243 -0.3294 1.1923 0.145 Uiso 0.315(3) 1 calc R U P G 2


_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
F1 C9 1.355(8) . ?
F2 C11 1.354(8) . ?
O1 C25 1.333(6) . ?
O1 C26 1.454(6) . ?
O2 C27 1.412(8) . ?
O2 C28 1.423(8) . ?
O3 C29 1.374(10) . ?
O3 C30 1.593(19) . ?
O3 C30A 1.380(16) . ?
O4 C32 1.387(8) . ?
O4 C31 1.474(11) . ?
O4 C31A 1.62(2) . ?
O5 C19 1.375(4) . ?
O5 C33 1.423(5) . ?
N1 C1 1.270(5) . ?
N1 C20 1.428(4) . ?
N2 C2 1.344(4) . ?
N2 C6 1.345(4) . ?
N3 C13 1.276(4) . ?
N3 C14 1.421(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.477(5) . ?
C2 C3 1.391(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 C5 1.395(5) . ?
C4 C7 1.501(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(5) . ?
C6 C13 1.471(5) . ?
C7 C8 1.376(7) . ?
C7 C12 1.382(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(7) . ?
C9 C10 1.343(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(10) . ?
C11 C12 1.381(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.394(5) . ?
C14 C19 1.397(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C20 C21 1.379(6) . ?
C20 C25 1.411(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.411(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.360(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.413(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.508(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.470(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.494(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.44(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.53(3) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
F3 C42 1.356(5) . ?
F4 C44 1.333(5) . ?
O6 C58 1.328(6) . ?
O6 C59 1.462(5) . ?
O7 C60 1.390(6) . ?
O7 C61 1.215(9) . ?
O9 C64 1.406(6) . ?
O9 C65 1.411(6) . ?
O10 C52 1.371(4) . ?
O10 C66 1.433(4) . ?
O8 C62 1.415(15) . ?
O8 C63 1.357(16) . ?
O8A C62A 1.308(17) . ?
O8A C63A 1.408(14) . ?
N4 C34 1.279(5) . ?
N4 C53 1.421(5) . ?
N5 C35 1.343(4) . ?
N5 C39 1.335(4) . ?
N6 C46 1.275(4) . ?
N6 C47 1.426(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.477(5) . ?
C35 C36 1.387(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(5) . ?
C37 C38 1.392(5) . ?
C37 C40 1.486(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(4) . ?
C39 C46 1.478(4) . ?
C40 C41 1.392(5) . ?
C40 C45 1.382(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(5) . ?
C42 C43 1.369(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.362(6) . ?
C44 C45 1.383(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.393(5) . ?
C47 C52 1.398(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.364(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(5) . ?
C53 C54 1.367(7) . ?
C53 C58 1.420(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.375(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.356(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.402(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.465(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.346(14) . ?
C61 C62A 1.559(13) . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.765(17) . ?
C64 C63A 1.110(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.506(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
N7 H7A 0.87(4) . ?
N7 H7B 0.82(4) . ?
N7 C67 1.500(4) . ?
N7 C68 1.486(4) . ?
N8 H8A 0.81(4) . ?
N8 H8B 0.90(5) . ?
N8 C70 1.504(4) . ?
N8 C71 1.490(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C72 1.506(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.529(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.500(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C86 1.510(4) . ?
C72 C73 1.388(5) . ?
C72 C77 1.394(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(5) . ?
C74 C75 1.395(5) . ?
C74 C78 1.542(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.395(5) . ?
C76 C77 1.389(5) . ?
C76 C82 1.542(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.523(7) . ?
C78 C80 1.546(7) . ?
C78 C81 1.509(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.536(5) . ?
C82 C84 1.526(6) . ?
C82 C85 1.529(6) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.390(5) . ?
C86 C91 1.390(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.396(5) . ?
C88 C89 1.389(5) . ?
C88 C92 1.531(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.394(5) . ?
C90 C91 1.388(5) . ?
C90 C96 1.546(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.472(6) . ?
C92 C94 1.563(6) . ?
C92 C95 1.562(5) . ?
C92 C93A 1.595(14) . ?
C92 C94A 1.487(14) . ?
C92 C95A 1.586(14) . ?
C96 C97 1.527(7) . ?
C96 C98 1.549(8) . ?
C96 C99 1.532(7) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
P1 F11 1.592(3) . ?
P1 F12 1.586(3) . ?
P1 F13 1.597(3) . ?
P1 F14 1.596(3) . ?
P1 F15 1.583(3) . ?
P1 F16 1.565(3) . ?
P2 F21 1.580(6) . ?
P2 F22 1.593(6) . ?
P2 F23 1.609(6) . ?
P2 F24 1.601(6) . ?
P2 F25 1.608(6) . ?
P2 F26 1.575(7) . ?
P3 F31 1.562(8) . ?
P3 F32 1.504(10) . ?
P3 F33 1.559(7) . ?
P3 F34 1.568(8) . ?
P3 F35 1.576(8) . ?
P3 F36 1.502(9) . ?
N1S C1S 1.130(7) . ?
C1S C2S 1.442(8) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C3S 1.130(7) . ?
C3S C4S 1.420(8) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
N3S C5S 1.139(13) . ?
C5S C6S 1.332(13) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N4S C7S 1.149(15) . ?
C7S C8S 1.404(15) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
N5S C9S 1.146(16) . ?
C9S C10S 1.385(16) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?

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
C25 O1 C26 119.6(3) . . ?
C27 O2 C28 112.2(5) . . ?
C29 O3 C30 127.1(9) . . ?
C29 O3 C30A 91.8(11) . . ?
C32 O4 C31 102.7(7) . . ?
C32 O4 C31A 127.6(8) . . ?
C19 O5 C33 118.7(3) . . ?
C1 N1 C20 117.4(3) . . ?
C2 N2 C6 115.9(3) . . ?
C13 N3 C14 117.3(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(3) . . ?
C2 C1 H1 118.6 . . ?
N2 C2 C1 116.8(3) . . ?
N2 C2 C3 123.9(3) . . ?
C3 C2 C1 119.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 116.3(3) . . ?
C3 C4 C7 121.9(3) . . ?
C5 C4 C7 121.8(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
N2 C6 C5 123.7(3) . . ?
N2 C6 C13 117.8(3) . . ?
C5 C6 C13 118.5(3) . . ?
C8 C7 C4 120.5(4) . . ?
C8 C7 C12 118.6(4) . . ?
C12 C7 C4 120.7(4) . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.4(6) . . ?
C9 C8 H8 120.8 . . ?
F1 C9 C8 117.8(6) . . ?
C10 C9 F1 118.0(5) . . ?
C10 C9 C8 124.2(6) . . ?
C9 C10 H10 122.0 . . ?
C9 C10 C11 116.0(5) . . ?
C11 C10 H10 122.0 . . ?
F2 C11 C10 118.2(5) . . ?
F2 C11 C12 118.7(6) . . ?
C10 C11 C12 123.2(6) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.5(5) . . ?
C11 C12 H12 120.2 . . ?
N3 C13 C6 123.4(3) . . ?
N3 C13 H13 118.3 . . ?
C6 C13 H13 118.3 . . ?
C15 C14 N3 122.2(3) . . ?
C15 C14 C19 119.3(3) . . ?
C19 C14 N3 118.5(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
O5 C19 C14 115.2(3) . . ?
O5 C19 C18 125.2(3) . . ?
C18 C19 C14 119.7(3) . . ?
C21 C20 N1 120.4(4) . . ?
C21 C20 C25 121.1(4) . . ?
C25 C20 N1 118.5(3) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.3(4) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.5(4) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
O1 C25 C20 117.2(3) . . ?
O1 C25 C24 125.5(4) . . ?
C20 C25 C24 117.4(4) . . ?
O1 C26 H26A 109.2 . . ?
O1 C26 H26B 109.2 . . ?
O1 C26 C27 112.2(5) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
O2 C27 C26 110.0(4) . . ?
O2 C27 H27A 109.7 . . ?
O2 C27 H27B 109.7 . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O2 C28 H28A 109.0 . . ?
O2 C28 H28B 109.0 . . ?
O2 C28 C29 112.8(5) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
O3 C29 C28 107.9(6) . . ?
O3 C29 H29A 110.1 . . ?
O3 C29 H29B 110.1 . . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
O4 C32 H32A 110.1 . . ?
O4 C32 H32B 110.1 . . ?
O4 C32 C33 108.1(4) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
O5 C33 C32 112.4(4) . . ?
O5 C33 H33A 109.1 . . ?
O5 C33 H33B 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
O3 C30 H30A 110.0 . . ?
O3 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
C31 C30 O3 108.3(19) . . ?
C31 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
O4 C31 H31A 111.5 . . ?
O4 C31 H31B 111.5 . . ?
C30 C31 O4 101.2(13) . . ?
C30 C31 H31A 111.5 . . ?
C30 C31 H31B 111.5 . . ?
H31A C31 H31B 109.3 . . ?
O3 C30A H30C 111.8 . . ?
O3 C30A H30D 111.8 . . ?
O3 C30A C31A 100.0(16) . . ?
H30C C30A H30D 109.5 . . ?
C31A C30A H30C 111.8 . . ?
C31A C30A H30D 111.8 . . ?
O4 C31A H31C 112.7 . . ?
O4 C31A H31D 112.7 . . ?
C30A C31A O4 95.1(15) . . ?
C30A C31A H31C 112.7 . . ?
C30A C31A H31D 112.7 . . ?
H31C C31A H31D 110.2 . . ?
C58 O6 C59 116.0(4) . . ?
C61 O7 C60 119.9(5) . . ?
C64 O9 C65 113.8(4) . . ?
C52 O10 C66 117.8(3) . . ?
C63 O8 C62 112.7(12) . . ?
C62A O8A C63A 109.0(11) . . ?
C34 N4 C53 116.7(3) . . ?
C39 N5 C35 116.5(3) . . ?
C46 N6 C47 117.1(3) . . ?
N4 C34 H34 118.5 . . ?
N4 C34 C35 123.1(3) . . ?
C35 C34 H34 118.5 . . ?
N5 C35 C34 117.9(3) . . ?
N5 C35 C36 123.7(3) . . ?
C36 C35 C34 118.2(3) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C40 121.2(3) . . ?
C38 C37 C36 116.2(3) . . ?
C38 C37 C40 122.6(3) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
N5 C39 C38 123.3(3) . . ?
N5 C39 C46 118.1(3) . . ?
C38 C39 C46 118.5(3) . . ?
C41 C40 C37 121.2(3) . . ?
C45 C40 C37 120.9(3) . . ?
C45 C40 C41 117.8(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
F3 C42 C41 118.3(4) . . ?
F3 C42 C43 118.3(3) . . ?
C43 C42 C41 123.3(4) . . ?
C42 C43 H43 122.4 . . ?
C44 C43 C42 115.3(3) . . ?
C44 C43 H43 122.4 . . ?
F4 C44 C43 117.5(4) . . ?
F4 C44 C45 118.3(4) . . ?
C43 C44 C45 124.2(4) . . ?
C40 C45 C44 119.3(4) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
N6 C46 C39 123.9(3) . . ?
N6 C46 H46 118.1 . . ?
C39 C46 H46 118.1 . . ?
C48 C47 N6 121.9(3) . . ?
C48 C47 C52 118.3(3) . . ?
C52 C47 N6 119.8(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.3(4) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(4) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.3(3) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
O10 C52 C47 115.8(3) . . ?
O10 C52 C51 124.2(3) . . ?
C51 C52 C47 120.0(3) . . ?
C54 C53 N4 120.7(4) . . ?
C54 C53 C58 120.0(4) . . ?
C58 C53 N4 119.1(4) . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(5) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.5(6) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(5) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.9(5) . . ?
C58 C57 H57 119.6 . . ?
O6 C58 C53 118.7(4) . . ?
O6 C58 C57 123.5(4) . . ?
C57 C58 C53 117.8(5) . . ?
O6 C59 H59A 109.5 . . ?
O6 C59 H59B 109.5 . . ?
O6 C59 C60 110.7(5) . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
O7 C60 C59 108.9(5) . . ?
O7 C60 H60A 109.9 . . ?
O7 C60 H60B 109.9 . . ?
C59 C60 H60A 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
O7 C61 H61C 109.6 . . ?
O7 C61 H61D 109.6 . . ?
O7 C61 H61A 101.8 . . ?
O7 C61 H61B 101.8 . . ?
O7 C61 C62 140.8(11) . . ?
O7 C61 C62A 110.3(8) . . ?
H61C C61 H61D 108.1 . . ?
H61A C61 H61B 104.7 . . ?
C62 C61 H61A 101.8 . . ?
C62 C61 H61B 101.8 . . ?
C62A C61 H61C 109.6 . . ?
C62A C61 H61D 109.6 . . ?
O9 C64 H64C 107.2 . . ?
O9 C64 H64D 107.2 . . ?
O9 C64 H64A 110.7 . . ?
O9 C64 H64B 110.7 . . ?
O9 C64 C63 105.1(6) . . ?
H64C C64 H64D 106.8 . . ?
H64A C64 H64B 108.8 . . ?
C63 C64 H64A 110.7 . . ?
C63 C64 H64B 110.7 . . ?
C63A C64 O9 120.4(8) . . ?
C63A C64 H64C 107.2 . . ?
C63A C64 H64D 107.2 . . ?
O9 C65 H65A 110.1 . . ?
O9 C65 H65B 110.1 . . ?
O9 C65 C66 108.0(3) . . ?
H65A C65 H65B 108.4 . . ?
C66 C65 H65A 110.1 . . ?
C66 C65 H65B 110.1 . . ?
O10 C66 C65 112.8(3) . . ?
O10 C66 H66A 109.0 . . ?
O10 C66 H66B 109.0 . . ?
C65 C66 H66A 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
O8 C62 H62A 109.4 . . ?
O8 C62 H62B 109.4 . . ?
C61 C62 O8 111.2(9) . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
O8 C63 C64 108.9(11) . . ?
O8 C63 H63A 109.9 . . ?
O8 C63 H63B 109.9 . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
O8A C62A C61 119.0(9) . . ?
O8A C62A H62C 107.6 . . ?
O8A C62A H62D 107.6 . . ?
C61 C62A H62C 107.6 . . ?
C61 C62A H62D 107.6 . . ?
H62C C62A H62D 107.0 . . ?
O8A C63A H63C 108.9 . . ?
O8A C63A H63D 108.9 . . ?
C64 C63A O8A 113.3(11) . . ?
C64 C63A H63C 108.9 . . ?
C64 C63A H63D 108.9 . . ?
H63C C63A H63D 107.7 . . ?
H7A N7 H7B 105(3) . . ?
C67 N7 H7A 109(2) . . ?
C67 N7 H7B 108(3) . . ?
C68 N7 H7A 112(2) . . ?
C68 N7 H7B 111(3) . . ?
C68 N7 C67 111.1(3) . . ?
H8A N8 H8B 105(4) . . ?
C70 N8 H8A 108(2) . . ?
C70 N8 H8B 116(3) . . ?
C71 N8 H8A 111(2) . . ?
C71 N8 H8B 103(3) . . ?
C71 N8 C70 114.5(3) . . ?
N7 C67 H67A 109.5 . . ?
N7 C67 H67B 109.5 . . ?
N7 C67 C72 110.9(3) . . ?
H67A C67 H67B 108.1 . . ?
C72 C67 H67A 109.5 . . ?
C72 C67 H67B 109.5 . . ?
N7 C68 H68A 109.1 . . ?
N7 C68 H68B 109.1 . . ?
N7 C68 C69 112.5(3) . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C68 C69 H69A 108.9 . . ?
C68 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 C68 113.3(3) . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
N8 C70 H70A 109.1 . . ?
N8 C70 H70B 109.1 . . ?
C69 C70 N8 112.4(3) . . ?
C69 C70 H70A 109.1 . . ?
C69 C70 H70B 109.1 . . ?
H70A C70 H70B 107.9 . . ?
N8 C71 H71A 109.4 . . ?
N8 C71 H71B 109.4 . . ?
N8 C71 C86 111.3(3) . . ?
H71A C71 H71B 108.0 . . ?
C86 C71 H71A 109.4 . . ?
C86 C71 H71B 109.4 . . ?
C73 C72 C67 121.1(3) . . ?
C73 C72 C77 119.6(3) . . ?
C77 C72 C67 119.3(3) . . ?
C72 C73 H73 119.4 . . ?
C72 C73 C74 121.2(3) . . ?
C74 C73 H73 119.4 . . ?
C73 C74 C75 117.9(3) . . ?
C73 C74 C78 120.6(3) . . ?
C75 C74 C78 121.4(3) . . ?
C74 C75 H75 118.8 . . ?
C74 C75 C76 122.3(3) . . ?
C76 C75 H75 118.8 . . ?
C75 C76 C82 120.2(3) . . ?
C77 C76 C75 118.2(3) . . ?
C77 C76 C82 121.5(3) . . ?
C72 C77 H77 119.6 . . ?
C76 C77 C72 120.8(3) . . ?
C76 C77 H77 119.6 . . ?
C74 C78 C80 107.1(4) . . ?
C79 C78 C74 112.0(4) . . ?
C79 C78 C80 107.0(5) . . ?
C81 C78 C74 111.6(3) . . ?
C81 C78 C79 110.9(5) . . ?
C81 C78 C80 108.0(4) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C76 108.7(3) . . ?
C84 C82 C76 110.3(3) . . ?
C84 C82 C83 109.3(3) . . ?
C84 C82 C85 108.2(3) . . ?
C85 C82 C76 112.2(3) . . ?
C85 C82 C83 108.1(3) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 C71 119.7(3) . . ?
C87 C86 C91 120.0(3) . . ?
C91 C86 C71 120.3(3) . . ?
C86 C87 H87 119.4 . . ?
C86 C87 C88 121.1(3) . . ?
C88 C87 H87 119.4 . . ?
C87 C88 C92 122.5(3) . . ?
C89 C88 C87 117.1(3) . . ?
C89 C88 C92 120.4(3) . . ?
C88 C89 H89 118.3 . . ?
C88 C89 C90 123.4(3) . . ?
C90 C89 H89 118.3 . . ?
C89 C90 C96 120.3(3) . . ?
C91 C90 C89 117.8(3) . . ?
C91 C90 C96 121.9(3) . . ?
C86 C91 H91 119.6 . . ?
C90 C91 C86 120.7(3) . . ?
C90 C91 H91 119.6 . . ?
C88 C92 C94 108.1(3) . . ?
C88 C92 C95 107.8(3) . . ?
C88 C92 C93A 104.9(9) . . ?
C88 C92 C95A 106.5(9) . . ?
C93 C92 C88 113.8(3) . . ?
C93 C92 C94 110.7(4) . . ?
C93 C92 C95 109.9(4) . . ?
C95 C92 C94 106.4(3) . . ?
C94A C92 C88 125.5(11) . . ?
C94A C92 C93A 109.3(14) . . ?
C94A C92 C95A 114.8(14) . . ?
C95A C92 C93A 89.6(16) . . ?
C90 C96 C98 106.7(4) . . ?
C97 C96 C90 110.3(4) . . ?
C97 C96 C98 108.9(4) . . ?
C97 C96 C99 109.0(5) . . ?
C99 C96 C90 112.4(3) . . ?
C99 C96 C98 109.5(4) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C92 C93A H93D 109.5 . . ?
C92 C93A H93E 109.5 . . ?
C92 C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
C92 C94A H94D 109.5 . . ?
C92 C94A H94E 109.5 . . ?
C92 C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C92 C95A H95D 109.5 . . ?
C92 C95A H95E 109.5 . . ?
C92 C95A H95F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
F11 P1 F13 177.1(2) . . ?
F11 P1 F14 90.54(16) . . ?
F12 P1 F11 90.34(18) . . ?
F12 P1 F13 89.83(18) . . ?
F12 P1 F14 177.96(19) . . ?
F14 P1 F13 89.20(16) . . ?
F15 P1 F11 88.93(17) . . ?
F15 P1 F12 89.23(16) . . ?
F15 P1 F13 88.1(2) . . ?
F15 P1 F14 88.95(16) . . ?
F16 P1 F11 92.5(2) . . ?
F16 P1 F12 90.81(18) . . ?
F16 P1 F13 90.5(3) . . ?
F16 P1 F14 90.98(18) . . ?
F16 P1 F15 178.6(2) . . ?
F21 P2 F22 90.8(3) . . ?
F21 P2 F23 179.6(4) . . ?
F21 P2 F24 90.5(3) . . ?
F21 P2 F25 90.0(3) . . ?
F22 P2 F23 89.5(3) . . ?
F22 P2 F24 178.7(4) . . ?
F22 P2 F25 89.9(3) . . ?
F24 P2 F23 89.2(3) . . ?
F24 P2 F25 89.7(4) . . ?
F25 P2 F23 90.2(3) . . ?
F26 P2 F21 89.7(4) . . ?
F26 P2 F22 89.9(3) . . ?
F26 P2 F23 90.0(3) . . ?
F26 P2 F24 90.5(3) . . ?
F26 P2 F25 179.7(3) . . ?
F31 P3 F34 93.0(5) . . ?
F31 P3 F35 92.2(5) . . ?
F32 P3 F31 86.5(6) . . ?
F32 P3 F33 95.8(6) . . ?
F32 P3 F34 177.2(6) . . ?
F32 P3 F35 84.6(6) . . ?
F33 P3 F31 177.5(5) . . ?
F33 P3 F34 84.6(5) . . ?
F33 P3 F35 87.2(5) . . ?
F34 P3 F35 92.7(5) . . ?
F36 P3 F31 86.7(5) . . ?
F36 P3 F32 98.1(6) . . ?
F36 P3 F33 93.8(5) . . ?
F36 P3 F34 84.7(5) . . ?
F36 P3 F35 177.1(6) . . ?
N1S C1S C2S 178.2(7) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 177.9(8) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N3S C5S C6S 174.6(19) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N4S C7S C8S 167(3) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N5S C9S C10S 160(3) . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10B 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C9 C10 C11 -177.8(5) . . . . ?
F2 C11 C12 C7 -179.1(4) . . . . ?
O1 C26 C27 O2 -70.0(6) . . . . ?
O2 C28 C29 O3 72.3(8) . . . . ?
O3 C30 C31 O4 73.1(17) . . . . ?
O3 C30A C31A O4 -89.4(13) . . . . ?
O4 C32 C33 O5 55.9(6) . . . . ?
N1 C1 C2 N2 -19.9(5) . . . . ?
N1 C1 C2 C3 157.6(4) . . . . ?
N1 C20 C21 C22 -177.7(3) . . . . ?
N1 C20 C25 O1 -1.9(5) . . . . ?
N1 C20 C25 C24 178.9(3) . . . . ?
N2 C2 C3 C4 0.3(5) . . . . ?
N2 C6 C13 N3 14.1(4) . . . . ?
N3 C14 C15 C16 178.1(3) . . . . ?
N3 C14 C19 O5 2.0(4) . . . . ?
N3 C14 C19 C18 -179.4(3) . . . . ?
C1 N1 C20 C21 -53.8(5) . . . . ?
C1 N1 C20 C25 127.0(4) . . . . ?
C1 C2 C3 C4 -177.1(3) . . . . ?
C2 N2 C6 C5 -1.0(4) . . . . ?
C2 N2 C6 C13 179.8(3) . . . . ?
C2 C3 C4 C5 -2.6(5) . . . . ?
C2 C3 C4 C7 175.5(3) . . . . ?
C3 C4 C5 C6 3.2(4) . . . . ?
C3 C4 C7 C8 21.2(5) . . . . ?
C3 C4 C7 C12 -155.4(4) . . . . ?
C4 C5 C6 N2 -1.4(5) . . . . ?
C4 C5 C6 C13 177.8(3) . . . . ?
C4 C7 C8 C9 -176.5(4) . . . . ?
C4 C7 C12 C11 176.3(4) . . . . ?
C5 C4 C7 C8 -160.7(3) . . . . ?
C5 C4 C7 C12 22.7(5) . . . . ?
C5 C6 C13 N3 -165.0(3) . . . . ?
C6 N2 C2 C1 179.0(3) . . . . ?
C6 N2 C2 C3 1.6(5) . . . . ?
C7 C4 C5 C6 -175.0(3) . . . . ?
C7 C8 C9 F1 177.9(4) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C8 C7 C12 C11 -0.4(6) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C9 C10 C11 F2 179.1(5) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C10 C11 C12 C7 0.5(8) . . . . ?
C12 C7 C8 C9 0.2(6) . . . . ?
C13 N3 C14 C15 42.5(4) . . . . ?
C13 N3 C14 C19 -138.4(3) . . . . ?
C14 N3 C13 C6 -178.1(3) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C15 C14 C19 O5 -178.9(3) . . . . ?
C15 C14 C19 C18 -0.3(5) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C19 -1.2(6) . . . . ?
C17 C18 C19 O5 179.8(3) . . . . ?
C17 C18 C19 C14 1.4(5) . . . . ?
C19 O5 C33 C32 86.6(5) . . . . ?
C19 C14 C15 C16 -1.0(5) . . . . ?
C20 N1 C1 C2 177.8(3) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C21 C20 C25 O1 178.9(3) . . . . ?
C21 C20 C25 C24 -0.3(5) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C23 C24 C25 O1 179.8(4) . . . . ?
C23 C24 C25 C20 -1.1(6) . . . . ?
C25 O1 C26 C27 -81.1(6) . . . . ?
C25 C20 C21 C22 1.5(5) . . . . ?
C26 O1 C25 C20 -172.5(4) . . . . ?
C26 O1 C25 C24 6.6(7) . . . . ?
C27 O2 C28 C29 -176.6(6) . . . . ?
C28 O2 C27 C26 -176.9(5) . . . . ?
C29 O3 C30 C31 65.8(13) . . . . ?
C29 O3 C30A C31A 172.2(12) . . . . ?
C32 O4 C31 C30 162.3(15) . . . . ?
C32 O4 C31A C30A -111.6(12) . . . . ?
C33 O5 C19 C14 166.8(3) . . . . ?
C33 O5 C19 C18 -11.7(5) . . . . ?
C30 O3 C29 C28 155.7(9) . . . . ?
C30 O3 C30A C31A -28.0(14) . . . . ?
C31 O4 C32 C33 151.0(10) . . . . ?
C31 O4 C31A C30A -48.8(13) . . . . ?
C30A O3 C29 C28 171.2(8) . . . . ?
C30A O3 C30 C31 40.1(17) . . . . ?
C31A O4 C32 C33 -172.0(11) . . . . ?
C31A O4 C31 C30 28.6(15) . . . . ?
F3 C42 C43 C44 -177.6(4) . . . . ?
F4 C44 C45 C40 178.7(5) . . . . ?
O6 C59 C60 O7 83.3(5) . . . . ?
O7 C61 C62 O8 -57(2) . . . . ?
O7 C61 C62A O8A -23.1(16) . . . . ?
O9 C64 C63 O8 61.3(11) . . . . ?
O9 C64 C63A O8A -41.4(19) . . . . ?
O9 C65 C66 O10 70.4(4) . . . . ?
N4 C34 C35 N5 -2.1(6) . . . . ?
N4 C34 C35 C36 -178.8(4) . . . . ?
N4 C53 C54 C55 -174.5(5) . . . . ?
N4 C53 C58 O6 -9.6(6) . . . . ?
N4 C53 C58 C57 172.4(4) . . . . ?
N5 C35 C36 C37 -1.2(5) . . . . ?
N5 C39 C46 N6 10.2(5) . . . . ?
N6 C47 C48 C49 177.7(3) . . . . ?
N6 C47 C52 O10 3.9(4) . . . . ?
N6 C47 C52 C51 -177.2(3) . . . . ?
C34 N4 C53 C54 -37.9(7) . . . . ?
C34 N4 C53 C58 146.6(4) . . . . ?
C34 C35 C36 C37 175.3(3) . . . . ?
C35 N5 C39 C38 -0.1(4) . . . . ?
C35 N5 C39 C46 177.2(3) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C35 C36 C37 C40 -178.5(3) . . . . ?
C36 C37 C38 C39 0.9(4) . . . . ?
C36 C37 C40 C41 -1.4(5) . . . . ?
C36 C37 C40 C45 177.2(4) . . . . ?
C37 C38 C39 N5 -0.9(5) . . . . ?
C37 C38 C39 C46 -178.3(3) . . . . ?
C37 C40 C41 C42 180.0(3) . . . . ?
C37 C40 C45 C44 -178.6(4) . . . . ?
C38 C37 C40 C41 -179.9(3) . . . . ?
C38 C37 C40 C45 -1.3(5) . . . . ?
C38 C39 C46 N6 -172.3(3) . . . . ?
C39 N5 C35 C34 -175.3(3) . . . . ?
C39 N5 C35 C36 1.2(5) . . . . ?
C40 C37 C38 C39 179.5(3) . . . . ?
C40 C41 C42 F3 176.8(4) . . . . ?
C40 C41 C42 C43 -2.1(6) . . . . ?
C41 C40 C45 C44 0.1(7) . . . . ?
C41 C42 C43 C44 1.3(6) . . . . ?
C42 C43 C44 F4 -179.4(5) . . . . ?
C42 C43 C44 C45 0.2(7) . . . . ?
C43 C44 C45 C40 -0.8(8) . . . . ?
C45 C40 C41 C42 1.3(6) . . . . ?
C46 N6 C47 C48 39.5(5) . . . . ?
C46 N6 C47 C52 -141.9(3) . . . . ?
C47 N6 C46 C39 -173.8(3) . . . . ?
C47 C48 C49 C50 -0.6(6) . . . . ?
C48 C47 C52 O10 -177.5(3) . . . . ?
C48 C47 C52 C51 1.5(5) . . . . ?
C48 C49 C50 C51 1.6(6) . . . . ?
C49 C50 C51 C52 -1.0(6) . . . . ?
C50 C51 C52 O10 178.3(3) . . . . ?
C50 C51 C52 C47 -0.5(5) . . . . ?
C52 O10 C66 C65 86.6(4) . . . . ?
C52 C47 C48 C49 -0.9(6) . . . . ?
C53 N4 C34 C35 169.0(4) . . . . ?
C53 C54 C55 C56 3.1(10) . . . . ?
C54 C53 C58 O6 174.9(4) . . . . ?
C54 C53 C58 C57 -3.1(7) . . . . ?
C54 C55 C56 C57 -5.0(10) . . . . ?
C55 C56 C57 C58 2.8(9) . . . . ?
C56 C57 C58 O6 -176.6(5) . . . . ?
C56 C57 C58 C53 1.2(7) . . . . ?
C58 O6 C59 C60 157.3(4) . . . . ?
C58 C53 C54 C55 1.0(8) . . . . ?
C59 O6 C58 C53 -160.2(4) . . . . ?
C59 O6 C58 C57 17.6(6) . . . . ?
C60 O7 C61 C62 -159.6(11) . . . . ?
C60 O7 C61 C62A -171.9(8) . . . . ?
C61 O7 C60 C59 147.7(8) . . . . ?
C64 O9 C65 C66 176.1(5) . . . . ?
C65 O9 C64 C63 -168.9(6) . . . . ?
C65 O9 C64 C63A -150.3(12) . . . . ?
C66 O10 C52 C47 169.4(3) . . . . ?
C66 O10 C52 C51 -9.4(5) . . . . ?
C62 O8 C63 C64 179.1(8) . . . . ?
C62 C61 C62A O8A 172(2) . . . . ?
C63 O8 C62 C61 81.3(15) . . . . ?
C63 C64 C63A O8A 10.6(16) . . . . ?
C62A O8A C63A C64 149.8(14) . . . . ?
C62A C61 C62 O8 -35.1(11) . . . . ?
C63A O8A C62A C61 -166.4(11) . . . . ?
C63A C64 C63 O8 -74(3) . . . . ?
N7 C67 C72 C73 -95.5(4) . . . . ?
N7 C67 C72 C77 83.8(4) . . . . ?
N7 C68 C69 C70 68.1(4) . . . . ?
N8 C71 C86 C87 -96.8(4) . . . . ?
N8 C71 C86 C91 84.8(4) . . . . ?
C67 N7 C68 C69 166.4(3) . . . . ?
C67 C72 C73 C74 179.4(3) . . . . ?
C67 C72 C77 C76 179.9(3) . . . . ?
C68 N7 C67 C72 178.5(3) . . . . ?
C68 C69 C70 N8 174.7(3) . . . . ?
C70 N8 C71 C86 -172.4(3) . . . . ?
C71 N8 C70 C69 -60.2(4) . . . . ?
C71 C86 C87 C88 -177.4(3) . . . . ?
C71 C86 C91 C90 177.7(3) . . . . ?
C72 C73 C74 C75 0.6(5) . . . . ?
C72 C73 C74 C78 177.0(3) . . . . ?
C73 C72 C77 C76 -0.7(5) . . . . ?
C73 C74 C75 C76 -0.7(5) . . . . ?
C73 C74 C78 C79 167.3(5) . . . . ?
C73 C74 C78 C80 -75.7(5) . . . . ?
C73 C74 C78 C81 42.3(6) . . . . ?
C74 C75 C76 C77 0.1(5) . . . . ?
C74 C75 C76 C82 177.9(3) . . . . ?
C75 C74 C78 C79 -16.4(6) . . . . ?
C75 C74 C78 C80 100.6(5) . . . . ?
C75 C74 C78 C81 -141.5(4) . . . . ?
C75 C76 C77 C72 0.6(5) . . . . ?
C75 C76 C82 C83 -63.6(4) . . . . ?
C75 C76 C82 C84 56.2(4) . . . . ?
C75 C76 C82 C85 176.9(3) . . . . ?
C77 C72 C73 C74 0.1(5) . . . . ?
C77 C76 C82 C83 114.1(4) . . . . ?
C77 C76 C82 C84 -126.1(4) . . . . ?
C77 C76 C82 C85 -5.4(5) . . . . ?
C78 C74 C75 C76 -177.1(3) . . . . ?
C82 C76 C77 C72 -177.1(3) . . . . ?
C86 C87 C88 C89 -0.5(5) . . . . ?
C86 C87 C88 C92 177.9(3) . . . . ?
C87 C86 C91 C90 -0.7(5) . . . . ?
C87 C88 C89 C90 -0.1(5) . . . . ?
C87 C88 C92 C93 5.0(5) . . . . ?
C87 C88 C92 C94 128.4(4) . . . . ?
C87 C88 C92 C95 -117.0(4) . . . . ?
C87 C88 C92 C93A 57.0(12) . . . . ?
C87 C88 C92 C94A -175.5(13) . . . . ?
C87 C88 C92 C95A -37.2(13) . . . . ?
C88 C89 C90 C91 0.4(5) . . . . ?
C88 C89 C90 C96 179.0(4) . . . . ?
C89 C88 C92 C93 -176.6(4) . . . . ?
C89 C88 C92 C94 -53.3(4) . . . . ?
C89 C88 C92 C95 61.3(4) . . . . ?
C89 C88 C92 C93A -124.7(11) . . . . ?
C89 C88 C92 C94A 2.8(14) . . . . ?
C89 C88 C92 C95A 141.2(12) . . . . ?
C89 C90 C91 C86 0.1(5) . . . . ?
C89 C90 C96 C97 53.0(6) . . . . ?
C89 C90 C96 C98 -65.1(5) . . . . ?
C89 C90 C96 C99 174.9(4) . . . . ?
C91 C86 C87 C88 1.0(5) . . . . ?
C91 C90 C96 C97 -128.5(4) . . . . ?
C91 C90 C96 C98 113.4(5) . . . . ?
C91 C90 C96 C99 -6.6(6) . . . . ?
C92 C88 C89 C90 -178.6(3) . . . . ?
C96 C90 C91 C86 -178.5(4) . . . . ?

_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.847
_shelxl_version_number           2013-3

_vrf_PLAT241_n2758a              
;
PROBLEM: Check High      Ueq as Compared to Neighbors for         O7      
RESPONSE: There is a large degree of disorder in the polyether chains.
Attempts to further model the disorder by splitting atom sites did not
significantly improve the model.
;
_database_code_depnum_ccdc_archive 'CCDC 999556'
