# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7_hm4
_database_code_depnum_ccdc_archive 'CCDC 1913148'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMN02_7_hm4               
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: The residual density hole is at the position of highly 
disordered PF6 anion.
;
_vrf_PLAT097_7_hm4               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.14 eA-3  
RESPONSE: The residual density peak is at the position of highly 
disordered PF6 anion.
;
_vrf_PLAT098_7_hm4               
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -1.84 eA-3  
RESPONSE: The large negative residual density is caused by the bad
disorder of PF6 anion.
;
# end Validation Reply Form
_audit_creation_date             2019-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 P, C80 H104 O12, C24 H36 N'
_chemical_formula_sum            'C104 H140 F6 N O12 P'
_chemical_formula_weight         1741.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H100 O20 N2 P1 F6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   34.8683(5)
_cell_length_b                   17.74684(15)
_cell_length_c                   35.1729(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.533(2)
_cell_angle_gamma                90
_cell_volume                     19121.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37526
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.9590
_cell_measurement_theta_min      3.4900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7488
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            120249
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         76.893
_diffrn_reflns_theta_min         2.871
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -114.00  -14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   37.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -96.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  125.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   37.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega   48.00  116.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00  116.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   91.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega  106.00  178.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00  159.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000  -90.0000 123

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00  109.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  178.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   99.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00  125.00   1.0000   32.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -60.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0239245000
_diffrn_orient_matrix_UB_12      0.0762698000
_diffrn_orient_matrix_UB_13      -0.0095693000
_diffrn_orient_matrix_UB_21      0.0279588000
_diffrn_orient_matrix_UB_22      0.0290986000
_diffrn_orient_matrix_UB_23      -0.0200685000
_diffrn_orient_matrix_UB_31      -0.0342792000
_diffrn_orient_matrix_UB_32      -0.0295053000
_diffrn_orient_matrix_UB_33      -0.0446263000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30863
_reflns_number_total             39498
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.139
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2455
_refine_ls_number_reflns         39498
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0948
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1880P)²+18.9658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2741
_refine_ls_wR_factor_ref         0.2960
_refine_special_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, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(P4) \\sim Ueq, Uanis(P3) \\sim Ueq, Uanis(P2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C208) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C122) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 1*[Sof(P2)]+1*[Sof(P3)]+1*[Sof(P4)]=1 with esd of 0.0001
 Sof(H17H)=Sof(H17I)=Sof(H17J)=Sof(C76C)=Sof(H76A)=Sof(H76B)=Sof(C77C)=
 Sof(H77A)=Sof(H77B)=Sof(C75C)=Sof(H75A)=Sof(H75B)=1-FVAR(1)
 Sof(C175)=Sof(H17A)=Sof(H17B)=Sof(H17E)=Sof(H17F)=Sof(H17G)=Sof(C176)=
 Sof(H17K)=Sof(H17L)=Sof(C177)=Sof(H17M)=Sof(H17N)=FVAR(1)
 Sof(H76E)=Sof(H76F)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(O11B)=Sof(C77B)=
 Sof(H77E)=Sof(H77F)=Sof(C75B)=Sof(H75E)=Sof(H75F)=1-FVAR(2)
 Sof(O11)=Sof(H76C)=Sof(H76D)=Sof(C75)=Sof(H75C)=Sof(H75D)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=Sof(C77)=Sof(H77C)=Sof(H77D)=FVAR(2)
 Sof(C211)=Sof(H21A)=Sof(H21B)=Sof(C210)=Sof(H21C)=Sof(H21D)=Sof(H21E)=
 Sof(C209)=Sof(H20M)=Sof(H20N)=Sof(H20O)=Sof(C216)=Sof(H216)=Sof(C215)=
 Sof(H215)=Sof(C212)=Sof(C214)=Sof(H214)=Sof(C213)=Sof(H213)=1-FVAR(3)
 Sof(C188)=Sof(C186)=Sof(H18O)=Sof(H18P)=Sof(H18Q)=Sof(C185)=Sof(H18R)=
 Sof(H18S)=Sof(H18T)=Sof(C189)=Sof(H189)=Sof(C187)=Sof(H18U)=Sof(H18V)=
 Sof(C190)=Sof(H190)=Sof(C192)=Sof(H192)=Sof(C193)=Sof(H193)=FVAR(3)
 Sof(H20C)=Sof(C218)=Sof(C221)=Sof(C222)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C220)=Sof(H220)=Sof(C219)=Sof(H219)=Sof(C217)=Sof(H217)=Sof(C224)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C223)=Sof(H22G)=Sof(H22H)=Sof(H22I)=1-FVAR(4)
 Sof(C201)=Sof(H201)=Sof(H200)=Sof(C202)=Sof(C204)=Sof(H204)=Sof(C206)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C208)=Sof(H20G)=Sof(H20H)=Sof(H20I)=
 Sof(C203)=Sof(H203)=Sof(C205)=Sof(C207)=Sof(H20J)=Sof(H20K)=Sof(H20L)=FVAR(4)
 Fixed Uiso: F7(0.15) F8(0.15) F9(0.15) F10(0.15) F12(0.15) F11(0.15)
4.a Secondary CH2 refined with riding coordinates:
 C144(H14A,H14B), C60(H60A,H60B), C123(H12A,H12B), C163(H16A,H16B), C143(H14C,
 H14D), C124(H12C,H12D), C59(H59A,H59B), C19(H19A,H19B), C80(H80A,H80B),
 C155(H15A,H15B), C183(H18A,H18B), C39(H39A,H39B), C79(H79A,H79B), C12(H12L,
 H12M), C164(H16C,H16D), C94(H94A,H94B), C11(H11L,H11M), C55(H55A,H55B),
 C20(H20A,H20B), C15(H15L,H15M), C40(H40A,H40B), C17(H17O,H17P), C16(H16L,H16M),
  C184(H18C,H18D), C83(H83A,H83B), C71(H71A,H71B), C175(H17A,H17B), C157(H15C,
 H15D), C13(H13L,H13M), C159(H15E,H15F), C139(H13A,H13B), C56(H56A,H56B),
 C76(H76C,H76D), C76(H76E,H76F), C135(H13C,H13D), C198(H19C,H19D), C35(H35A,
 H35B), C72(H72A,H72B), C156(H15J,H15K), C57(H57A,H57B), C75(H75C,H75D),
 C32(H32A,H32B), C140(H14E,H14F), C119(H11A,H11B), C73(H73A,H73B), C31(H31A,
 H31B), C115(H11C,H11D), C141(H14G,H14H), C51(H51A,H51B), C37(H37A,H37B),
 C36(H36A,H36B), C136(H13E,H13F), C160(H16H,H16I), C161(H16J,H16K), C179(H17C,
 H17D), C33(H33A,H33B), C180(H18E,H18F), C181(H18G,H18H), C116(H11E,H11F),
 C77(H77C,H77D), C137(H13G,H13H), C120(H12E,H12F), C117(H11G,H11H), C187(H18U,
 H18V), C176(H17K,H17L), C52(H52A,H52B), C121(H12G,H12H), C177(H17M,H17N),
 C53(H53A,H53B), C211(H21A,H21B), C76C(H76A,H76B), C77C(H77A,H77B), C75C(H75A,
 H75B), C77B(H77E,H77F), C75B(H75E,H75F)
4.b Me refined with riding coordinates:
 C78(H78A,H78B,H78C), C78(H78D,H78E,H78F), C178(H17E,H17F,H17G), C178(H17H,
 H17I,H17J)
4.c Aromatic/amide H refined with riding coordinates:
 C131(H131), C7(H7), C168(H168), C50(H50), C111(H111), C10(H10), C169(H169),
 C154(H154), C151(H151), C67(H67), C24(H24), C47(H47), C132(H132), C9(H9),
 C114(H114), C112(H112), C96(H96), C27(H27), C171(H171), C153(H153), C48(H48),
 C28(H28), C8(H8), C25(H25), C113(H113), C100(H100), C64(H64), C172(H172),
 C68(H68), C128(H128), C152(H152), C97(H97), C65(H65), C99(H99), C86(H86),
 C49(H49), C88(H88), C85(H85), C129(H129), C201(H201), C89(H89), C200(H200),
 C200(H20C), C204(H204), C203(H203), C189(H189), C190(H190), C192(H192),
 C193(H193), C216(H216), C215(H215), C214(H214), C213(H213), C220(H220),
 C219(H219), C217(H217)
4.d Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C81(H81A,H81B,H81C), C104(H10A,H10B,H10C), C91(H91A,H91B,
 H91C), C158(H15G,H15H,H15I), C74(H74A,H74B,H74C), C14(H14L,H14M,H14N),
 C162(H16E,H16F,H16G), C18(H18L,H18M,H18N), C93(H93A,H93B,H93C), C58(H58A,H58B,
 H58C), C34(H34A,H34B,H34C), C92(H92A,H92B,H92C), C102(H10D,H10E,H10F),
 C206(H20D,H20E,H20F), C142(H14I,H14J,H14K), C103(H10G,H10H,H10I), C196(H19E,
 H19F,H19G), C197(H19H,H19I,H19J), C208(H20G,H20H,H20I), C186(H18O,H18P,H18Q),
 C195(H19K,H19L,H19M), C138(H13I,H13J,H13K), C185(H18R,H18S,H18T), C207(H20J,
 H20K,H20L), C38(H38A,H38B,H38C), C118(H11I,H11J,H11K), C182(H18I,H18J,H18K),
 C122(H12I,H12J,H12K), C210(H21C,H21D,H21E), C209(H20M,H20N,H20O), C54(H54A,
 H54B,H54C), C222(H22A,H22B,H22C), C224(H22D,H22E,H22F), C223(H22G,H22H,H22I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
P1 P 0.67488(3) -0.27877(4) 0.59931(3) 0.0377(2) Uani 1 1 d . . . . .
P2 P 0.82774(13) -0.78664(15) 0.88229(9) 0.0358(6) Uani 0.396(3) 1 d . U P . .
F1 F 0.63040(9) -0.24922(16) 0.56049(8) 0.0739(8) Uani 1 1 d . . . . .
F6 F 0.67220(8) -0.21528(11) 0.62990(7) 0.0531(5) Uani 1 1 d . . . . .
F2 F 0.71973(8) -0.30787(12) 0.63840(8) 0.0583(6) Uani 1 1 d . . . . .
O24 O 0.50397(6) -0.74593(10) 0.50255(6) 0.0286(4) Uani 1 1 d . . . . .
O9 O 0.87937(6) -0.50819(10) 0.88805(7) 0.0307(4) Uani 1 1 d . . . . .
O21 O 0.66161(6) -1.00038(11) 0.59615(7) 0.0309(4) Uani 1 1 d . . . . .
O2 O 1.02763(7) -0.04589(11) 0.84715(7) 0.0302(4) Uani 1 1 d . . . . .
O20 O 0.76910(7) -0.96705(11) 0.61343(6) 0.0305(4) Uani 1 1 d . . . . .
O3 O 0.91205(7) -0.02349(11) 0.80707(6) 0.0302(4) Uani 1 1 d . . . . .
O12 O 1.02328(7) -0.22474(11) 0.97300(6) 0.0314(4) Uani 1 1 d . . . . .
O15 O 0.59169(6) -0.53849(11) 0.67379(7) 0.0303(4) Uani 1 1 d . . . . .
O6 O 0.74424(6) -0.24772(11) 0.76285(7) 0.0308(4) Uani 1 1 d . . . . .
O18 O 0.77213(6) -0.71233(10) 0.70802(7) 0.0299(4) Uani 1 1 d . . . . .
O1 O 1.07793(7) -0.12657(11) 0.91993(7) 0.0314(4) Uani 1 1 d . . . . .
O8 O 0.76905(7) -0.48938(12) 0.87370(7) 0.0330(4) Uani 1 1 d . . . . .
O19 O 0.81404(7) -0.84281(12) 0.65648(7) 0.0335(4) Uani 1 1 d . . . . .
O10 O 0.98107(7) -0.58212(12) 0.88928(7) 0.0358(5) Uani 1 1 d . . . . .
F5 F 0.67763(10) -0.34395(16) 0.56959(9) 0.0717(7) Uani 1 1 d . . . . .
O17 O 0.76766(7) -0.54030(12) 0.65799(8) 0.0360(5) Uani 1 1 d . . . . .
F4 F 0.70116(10) -0.22253(15) 0.58545(10) 0.0703(7) Uani 1 1 d . . . . .
F3 F 0.64875(9) -0.33527(13) 0.61408(10) 0.0667(7) Uani 1 1 d . . . . .
O7 O 0.71927(7) -0.37034(13) 0.82739(8) 0.0387(5) Uani 1 1 d . . . . .
O5 O 0.72239(8) -0.08194(14) 0.80142(8) 0.0412(5) Uani 1 1 d . . . . .
O16 O 0.64456(8) -0.59557(14) 0.79003(8) 0.0418(5) Uani 1 1 d . . . . .
O22 O 0.53442(8) -0.80106(15) 0.42329(8) 0.0444(6) Uani 1 1 d . . . . .
O14 O 0.48438(8) -0.59066(17) 0.62985(8) 0.0470(6) Uani 1 1 d . . . . .
O13 O 0.45073(7) -0.69048(15) 0.56080(8) 0.0442(5) Uani 1 1 d . . . . .
O23 O 0.57789(8) -1.05512(14) 0.61819(8) 0.0417(5) Uani 1 1 d . . . . .
O4 O 0.87507(8) -0.08554(14) 0.69872(8) 0.0426(5) Uani 1 1 d . . . . .
N1 N 0.88590(7) -0.23298(12) 0.86211(7) 0.0241(4) Uani 1 1 d . . . . .
O11 O 0.9846(2) -0.2600(3) 1.0359(2) 0.0387(12) Uani 0.691(9) 1 d . . P A 1
N2 N 0.63104(8) -0.73486(13) 0.61455(8) 0.0318(5) Uani 1 1 d . . . . .
C42 C 0.78289(9) -0.40493(15) 0.76988(9) 0.0267(5) Uani 1 1 d . . . . .
C3 C 0.96430(9) -0.02146(14) 0.90577(9) 0.0265(5) Uani 1 1 d . . . . .
C2 C 0.98839(9) -0.06922(14) 0.94206(9) 0.0261(5) Uani 1 1 d . . . . .
C44 C 0.80766(8) -0.49016(14) 0.83261(9) 0.0248(5) Uani 1 1 d . . . . .
C146 C 0.72228(9) -0.93756(14) 0.68688(9) 0.0253(5) Uani 1 1 d . . . . .
C150 C 0.76105(9) -0.93851(15) 0.64552(9) 0.0252(5) Uani 1 1 d . . . . .
C6 C 1.04049(9) -0.09386(14) 0.91625(9) 0.0260(5) Uani 1 1 d . . . . .
C43 C 0.81247(9) -0.46034(15) 0.79726(9) 0.0264(5) Uani 1 1 d . . . . .
C5 C 1.01443(9) -0.05025(15) 0.87839(9) 0.0256(5) Uani 1 1 d . . . . .
C4 C 0.97728(9) -0.01484(14) 0.87300(9) 0.0262(5) Uani 1 1 d . . . . .
C149 C 0.78568(9) -0.87459(15) 0.66903(9) 0.0264(5) Uani 1 1 d . . . . .
C127 C 0.57144(9) -0.95766(15) 0.52426(9) 0.0273(5) Uani 1 1 d . . . . .
C61 C 0.95580(9) -0.50781(15) 0.92930(9) 0.0282(6) Uani 1 1 d . . . . .
C23 C 0.78068(9) -0.10898(15) 0.73979(9) 0.0288(6) Uani 1 1 d . . . . .
C170 C 0.74216(9) -0.53933(15) 0.67747(10) 0.0301(6) Uani 1 1 d . . . . .
C22 C 0.81462(9) -0.05356(15) 0.75824(9) 0.0297(6) Uani 1 1 d . . . . .
C145 C 0.72993(8) -0.96986(14) 0.65388(8) 0.0240(5) Uani 1 1 d . . . . .
C45 C 0.77519(9) -0.46226(15) 0.84026(9) 0.0283(5) Uani 1 1 d . . . . .
C126 C 0.53501(8) -0.90903(15) 0.51220(9) 0.0261(5) Uani 1 1 d . . . . .
C62 C 0.96278(9) -0.44622(15) 0.95802(9) 0.0284(6) Uani 1 1 d . . . . .
C1 C 1.02710(9) -0.10623(14) 0.94651(9) 0.0261(5) Uani 1 1 d . . . . .
C148 C 0.77974(9) -0.84324(15) 0.70147(9) 0.0267(5) Uani 1 1 d . . . . .
C107 C 0.52554(9) -0.58114(15) 0.53577(9) 0.0284(6) Uani 1 1 d . . . . .
C147 C 0.74798(9) -0.87505(15) 0.71139(9) 0.0265(5) Uani 1 1 d . . . . .
C30 C 0.75073(9) -0.11817(15) 0.75588(9) 0.0308(6) Uani 1 1 d . . . . .
C131 C 0.51196(9) -0.91396(15) 0.53601(9) 0.0282(5) Uani 1 1 d . . . . .
H131 H 0.487703 -0.883374 0.528354 0.034 Uiso 1 1 calc R . . . .
C134 C 0.58498(9) -1.00734(15) 0.56041(9) 0.0275(5) Uani 1 1 d . . . . .
C167 C 0.68803(9) -0.54353(15) 0.71737(9) 0.0280(6) Uani 1 1 d . . . . .
C144 C 0.70193(9) -1.03388(14) 0.62662(9) 0.0269(5) Uani 1 1 d . . . . .
H14A H 0.715732 -1.059049 0.611833 0.032 Uiso 1 1 calc R . . . .
H14B H 0.697156 -1.070408 0.644452 0.032 Uiso 1 1 calc R . . . .
C63 C 0.99889(10) -0.39658(16) 0.96954(9) 0.0323(6) Uani 1 1 d . . . . .
C7 C 0.97376(10) -0.07927(16) 0.97287(9) 0.0302(6) Uani 1 1 d . . . . .
H7 H 0.988610 -0.112123 0.995933 0.036 Uiso 1 1 calc R . . . .
C60 C 0.91552(9) -0.55610(15) 0.91404(9) 0.0276(5) Uani 1 1 d . . . . .
H60A H 0.916749 -0.598309 0.897132 0.033 Uiso 1 1 calc R . . . .
H60B H 0.912938 -0.575457 0.938509 0.033 Uiso 1 1 calc R . . . .
C168 C 0.67891(9) -0.49511(15) 0.68177(9) 0.0281(5) Uani 1 1 d . . . . .
H168 H 0.654403 -0.464252 0.671270 0.034 Uiso 1 1 calc R . . . .
C95 C 0.84385(10) -0.19374(15) 0.90217(10) 0.0291(6) Uani 1 1 d . . . . .
C165 C 0.75280(9) -0.58693(14) 0.71222(10) 0.0295(6) Uani 1 1 d . . . . .
C50 C 0.84752(10) -0.48289(16) 0.79026(10) 0.0315(6) Uani 1 1 d . . . . .
H50 H 0.867170 -0.519002 0.808186 0.038 Uiso 1 1 calc R . . . .
C166 C 0.72677(9) -0.58849(15) 0.73304(9) 0.0291(6) Uani 1 1 d . . . . .
C111 C 0.57799(10) -0.48211(16) 0.57597(10) 0.0340(6) Uani 1 1 d . . . . .
H111 H 0.590666 -0.449465 0.599456 0.041 Uiso 1 1 calc R . . . .
C106 C 0.54476(9) -0.53254(15) 0.57262(9) 0.0296(6) Uani 1 1 d . . . . .
C10 C 0.92736(9) 0.01703(16) 0.90311(10) 0.0320(6) Uani 1 1 d . . . . .
H10 H 0.911563 0.049079 0.879868 0.038 Uiso 1 1 calc R . . . .
C41 C 0.74918(9) -0.37774(15) 0.77858(10) 0.0295(6) Uani 1 1 d . . . . .
C26 C 0.84285(10) -0.09173(17) 0.71010(10) 0.0338(6) Uani 1 1 d . . . . .
C123 C 0.47266(9) -0.68740(16) 0.49415(10) 0.0311(6) Uani 1 1 d . . . . .
H12A H 0.445778 -0.708466 0.491397 0.037 Uiso 1 1 calc R . . . .
H12B H 0.466146 -0.661522 0.467449 0.037 Uiso 1 1 calc R . . . .
C169 C 0.70462(10) -0.49232(15) 0.66260(10) 0.0308(6) Uani 1 1 d . . . . .
H169 H 0.697705 -0.459516 0.639608 0.037 Uiso 1 1 calc R . . . .
C163 C 0.80365(9) -0.77210(15) 0.72359(9) 0.0293(6) Uani 1 1 d . . . . .
H16A H 0.816235 -0.776994 0.754736 0.035 Uiso 1 1 calc R . . . .
H16B H 0.826947 -0.761986 0.716660 0.035 Uiso 1 1 calc R . . . .
C105 C 0.53074(9) -0.53658(17) 0.60461(10) 0.0332(6) Uani 1 1 d . . . . .
C174 C 0.66040(9) -0.54778(15) 0.73663(9) 0.0290(6) Uani 1 1 d . . . . .
C154 C 0.74002(10) -0.84465(16) 0.74432(10) 0.0330(6) Uani 1 1 d . . . . .
H154 H 0.757314 -0.805291 0.761338 0.040 Uiso 1 1 calc R . . . .
C133 C 0.56205(9) -1.00876(15) 0.58297(10) 0.0300(6) Uani 1 1 d . . . . .
C143 C 0.62613(9) -1.05291(15) 0.57593(9) 0.0282(5) Uani 1 1 d . . . . .
H14C H 0.627785 -1.090831 0.596526 0.034 Uiso 1 1 calc R . . . .
H14D H 0.626977 -1.077879 0.551813 0.034 Uiso 1 1 calc R . . . .
C125 C 0.52340(9) -0.85585(16) 0.47785(9) 0.0286(6) Uani 1 1 d . . . . .
C21 C 0.84586(10) -0.04671(16) 0.74334(9) 0.0313(6) Uani 1 1 d . . . . .
C151 C 0.68853(9) -0.96428(16) 0.69493(10) 0.0307(6) Uani 1 1 d . . . . .
H151 H 0.671197 -1.004402 0.678890 0.037 Uiso 1 1 calc R . . . .
C66 C 0.98510(10) -0.51925(16) 0.91431(10) 0.0324(6) Uani 1 1 d . . . . .
C67 C 0.93417(10) -0.43178(16) 0.97527(9) 0.0319(6) Uani 1 1 d . . . . .
H67 H 0.910870 -0.464239 0.968621 0.038 Uiso 1 1 calc R . . . .
C124 C 0.48734(9) -0.79987(16) 0.46815(9) 0.0298(6) Uani 1 1 d . . . . .
H12C H 0.478880 -0.775141 0.440684 0.036 Uiso 1 1 calc R . . . .
H12D H 0.461975 -0.825165 0.466613 0.036 Uiso 1 1 calc R . . . .
C59 C 0.83939(9) -0.54816(15) 0.86216(9) 0.0278(5) Uani 1 1 d . . . . .
H59A H 0.828630 -0.570933 0.880322 0.033 Uiso 1 1 calc R . . . .
H59B H 0.843820 -0.587500 0.845505 0.033 Uiso 1 1 calc R . . . .
C24 C 0.77917(9) -0.15374(16) 0.70562(9) 0.0318(6) Uani 1 1 d . . . . .
H24 H 0.757626 -0.190414 0.693217 0.038 Uiso 1 1 calc R . . . .
C19 C 0.94848(9) 0.02470(15) 0.83122(9) 0.0300(6) Uani 1 1 d . . . . .
H19A H 0.938721 0.072614 0.836786 0.036 Uiso 1 1 calc R . . . .
H19B H 0.964261 0.034007 0.815247 0.036 Uiso 1 1 calc R . . . .
C47 C 0.78908(10) -0.37554(16) 0.73563(9) 0.0318(6) Uani 1 1 d . . . . .
H47 H 0.769416 -0.340421 0.716727 0.038 Uiso 1 1 calc R . . . .
C132 C 0.52454(9) -0.96284(16) 0.57020(10) 0.0304(6) Uani 1 1 d . . . . .
H132 H 0.508479 -0.965849 0.584989 0.037 Uiso 1 1 calc R . . . .
C80 C 1.05114(9) -0.16074(15) 0.98276(9) 0.0290(6) Uani 1 1 d . . . . .
H80A H 1.078750 -0.174820 0.984355 0.035 Uiso 1 1 calc R . . . .
H80B H 1.056805 -0.138723 1.010197 0.035 Uiso 1 1 calc R . . . .
C9 C 0.91455(10) 0.00796(18) 0.93398(11) 0.0366(7) Uani 1 1 d . . . . .
H9 H 0.890469 0.034118 0.931806 0.044 Uiso 1 1 calc R . . . .
C114 C 0.54042(10) -0.57785(16) 0.50486(10) 0.0323(6) Uani 1 1 d . . . . .
H114 H 0.528159 -0.609673 0.480963 0.039 Uiso 1 1 calc R . . . .
C29 C 0.75273(10) -0.07071(17) 0.78819(10) 0.0342(6) Uani 1 1 d . . . . .
C87 C 0.96181(10) -0.33039(17) 0.77545(10) 0.0325(6) Uani 1 1 d . . . . .
C98 C 0.79382(10) -0.22562(16) 0.94435(10) 0.0325(6) Uani 1 1 d . . . . .
C84 C 0.93370(10) -0.24540(16) 0.82547(10) 0.0321(6) Uani 1 1 d . . . . .
C155 C 0.74219(12) -0.93230(19) 0.57199(10) 0.0383(7) Uani 1 1 d . . . . .
H15A H 0.748256 -0.878728 0.573485 0.046 Uiso 1 1 calc R . . . .
H15B H 0.711561 -0.939002 0.563635 0.046 Uiso 1 1 calc R . . . .
C46 C 0.74673(9) -0.40423(16) 0.81405(10) 0.0306(6) Uani 1 1 d . . . . .
C69 C 0.97505(13) -0.32123(18) 1.01156(10) 0.0418(8) Uani 1 1 d . . . . .
C112 C 0.59167(10) -0.48051(17) 0.54563(11) 0.0376(7) Uani 1 1 d . . . . .
H112 H 0.613715 -0.447487 0.548805 0.045 Uiso 1 1 calc R . . . .
C108 C 0.49231(9) -0.63337(15) 0.53172(9) 0.0291(6) Uani 1 1 d . . . . .
C96 C 0.79887(11) -0.20194(19) 0.87868(10) 0.0384(7) Uani 1 1 d . . . . .
H96 H 0.784874 -0.196630 0.848745 0.046 Uiso 1 1 calc R . . . .
C183 C 0.61759(10) -0.50619(16) 0.71558(9) 0.0303(6) Uani 1 1 d . . . . .
H18A H 0.602841 -0.511124 0.732874 0.036 Uiso 1 1 calc R . . . .
H18B H 0.622467 -0.453077 0.712948 0.036 Uiso 1 1 calc R . . . .
C39 C 0.71913(9) -0.18272(16) 0.74091(10) 0.0313(6) Uani 1 1 d . . . . .
H39A H 0.696044 -0.174247 0.748367 0.038 Uiso 1 1 calc R . . . .
H39B H 0.706127 -0.188947 0.709806 0.038 Uiso 1 1 calc R . . . .
C27 C 0.81524(10) -0.00717(16) 0.79149(9) 0.0328(6) Uani 1 1 d . . . . .
H27 H 0.836862 0.029331 0.804012 0.039 Uiso 1 1 calc R . . . .
C79 C 1.04066(12) -0.27790(18) 1.00781(10) 0.0408(8) Uani 1 1 d . . . . .
H79A H 1.048451 -0.253155 1.035136 0.049 Uiso 1 1 calc R . . . .
H79B H 1.066405 -0.302312 1.009708 0.049 Uiso 1 1 calc R . . . .
C171 C 0.73691(10) -0.63406(16) 0.77012(10) 0.0343(6) Uani 1 1 d . . . . .
H171 H 0.761805 -0.664019 0.781250 0.041 Uiso 1 1 calc R . . . .
C173 C 0.67205(10) -0.59276(17) 0.77259(10) 0.0339(6) Uani 1 1 d . . . . .
C153 C 0.70749(11) -0.87214(18) 0.75141(10) 0.0375(7) Uani 1 1 d . . . . .
H153 H 0.702801 -0.851291 0.773098 0.045 Uiso 1 1 calc R . . . .
C109 C 0.47940(9) -0.63540(18) 0.56261(11) 0.0351(6) Uani 1 1 d . . . . .
C48 C 0.82339(12) -0.39808(18) 0.73010(10) 0.0381(7) Uani 1 1 d . . . . .
H48 H 0.827318 -0.377315 0.707929 0.046 Uiso 1 1 calc R . . . .
C12 C 1.13399(10) -0.06108(18) 0.98372(10) 0.0346(6) Uani 1 1 d . . . . .
H12L H 1.145354 -0.108091 0.999101 0.042 Uiso 1 1 calc R . . . .
H12M H 1.111109 -0.043987 0.989879 0.042 Uiso 1 1 calc R . . . .
C164 C 0.79066(9) -0.64092(15) 0.72627(10) 0.0319(6) Uani 1 1 d . . . . .
H16C H 0.810388 -0.624261 0.715751 0.038 Uiso 1 1 calc R . . . .
H16D H 0.806752 -0.644152 0.757587 0.038 Uiso 1 1 calc R . . . .
C199 C 0.59210(11) -0.75347(17) 0.65958(11) 0.0366(7) Uani 1 1 d . . . . .
C28 C 0.78527(11) -0.01439(17) 0.80561(10) 0.0359(7) Uani 1 1 d . . . . .
H28 H 0.786199 0.017929 0.826849 0.043 Uiso 1 1 calc R . . . .
C8 C 0.93792(10) -0.04117(17) 0.96918(10) 0.0345(6) Uani 1 1 d . . . . .
H8 H 0.928963 -0.047739 0.989980 0.041 Uiso 1 1 calc R . . . .
C94 C 0.87119(11) -0.17006(16) 0.88157(11) 0.0350(6) Uani 1 1 d . . . . .
H94A H 0.896942 -0.144405 0.903248 0.042 Uiso 1 1 calc R . . . .
H94B H 0.854619 -0.133855 0.858942 0.042 Uiso 1 1 calc R . . . .
C11 C 1.11445(9) -0.07548(18) 0.93549(10) 0.0328(6) Uani 1 1 d . . . . .
H11L H 1.104919 -0.028038 0.920084 0.039 Uiso 1 1 calc R . . . .
H11M H 1.136688 -0.096449 0.929480 0.039 Uiso 1 1 calc R . . . .
C55 C 0.79575(11) -0.45330(18) 0.91459(10) 0.0360(6) Uani 1 1 d . . . . .
H55A H 0.789503 -0.399737 0.912450 0.043 Uiso 1 1 calc R . . . .
H55B H 0.826400 -0.459958 0.923052 0.043 Uiso 1 1 calc R . . . .
C25 C 0.80822(10) -0.14473(16) 0.69043(10) 0.0333(6) Uani 1 1 d . . . . .
H25 H 0.805411 -0.173349 0.667085 0.040 Uiso 1 1 calc R . . . .
C20 C 0.88336(10) 0.00736(17) 0.76523(9) 0.0338(6) Uani 1 1 d . . . . .
H20A H 0.898573 0.012891 0.748413 0.041 Uiso 1 1 calc R . . . .
H20B H 0.872847 0.056472 0.768170 0.041 Uiso 1 1 calc R . . . .
C130 C 0.54679(10) -0.85376(18) 0.45583(10) 0.0353(6) Uani 1 1 d . . . . .
C113 C 0.57256(10) -0.52870(17) 0.50944(10) 0.0357(6) Uani 1 1 d . . . . .
H113 H 0.581804 -0.527070 0.488653 0.043 Uiso 1 1 calc R . . . .
C15 C 1.01675(11) -0.11399(18) 0.82129(10) 0.0372(7) Uani 1 1 d . . . . .
H15L H 0.985998 -0.113811 0.800152 0.045 Uiso 1 1 calc R . . . .
H15M H 1.022475 -0.157805 0.839718 0.045 Uiso 1 1 calc R . . . .
C40 C 0.71936(9) -0.31570(17) 0.75148(10) 0.0337(6) Uani 1 1 d . . . . .
H40A H 0.708249 -0.326562 0.720977 0.040 Uiso 1 1 calc R . . . .
H40B H 0.694803 -0.310894 0.757091 0.040 Uiso 1 1 calc R . . . .
C90 C 0.97743(11) -0.37384(18) 0.74780(11) 0.0381(7) Uani 1 1 d . . . . .
C110 C 0.49839(10) -0.58669(19) 0.59934(10) 0.0358(6) Uani 1 1 d . . . . .
C70 C 1.00486(11) -0.33417(17) 0.99725(9) 0.0363(7) Uani 1 1 d . . . . .
C100 C 0.86344(10) -0.2028(2) 0.94665(10) 0.0386(7) Uani 1 1 d . . . . .
H100 H 0.893589 -0.198311 0.963048 0.046 Uiso 1 1 calc R . . . .
C64 C 1.02724(10) -0.41041(17) 0.95195(11) 0.0379(7) Uani 1 1 d . . . . .
H64 H 1.050516 -0.377916 0.958597 0.045 Uiso 1 1 calc R . . . .
C172 C 0.71135(10) -0.63519(17) 0.78981(10) 0.0365(7) Uani 1 1 d . . . . .
H172 H 0.719718 -0.663913 0.814653 0.044 Uiso 1 1 calc R . . . .
C17 C 1.09275(12) -0.11580(19) 0.82888(11) 0.0400(7) Uani 1 1 d . . . . .
H17O H 1.099649 -0.152221 0.851808 0.048 Uiso 1 1 calc R . . . .
H17P H 1.100660 -0.066330 0.842111 0.048 Uiso 1 1 calc R . . . .
C68 C 0.94010(12) -0.37106(18) 1.00152(10) 0.0385(7) Uani 1 1 d . . . . .
H68 H 0.921086 -0.362756 1.012691 0.046 Uiso 1 1 calc R . . . .
C16 C 1.04407(11) -0.11747(18) 0.79857(10) 0.0369(7) Uani 1 1 d . . . . .
H16L H 1.036424 -0.075208 0.778780 0.044 Uiso 1 1 calc R . . . .
H16M H 1.036948 -0.163309 0.781521 0.044 Uiso 1 1 calc R . . . .
C128 C 0.59405(10) -0.95301(19) 0.50014(11) 0.0375(7) Uani 1 1 d . . . . .
H128 H 0.617793 -0.984614 0.507251 0.045 Uiso 1 1 calc R . . . .
C152 C 0.68119(11) -0.93120(19) 0.72644(11) 0.0378(7) Uani 1 1 d . . . . .
H152 H 0.658536 -0.948470 0.731013 0.045 Uiso 1 1 calc R . . . .
C97 C 0.77457(10) -0.2180(2) 0.89954(11) 0.0392(7) Uani 1 1 d . . . . .
H97 H 0.744508 -0.223919 0.883074 0.047 Uiso 1 1 calc R . . . .
C184 C 0.55424(10) -0.49454(18) 0.64685(10) 0.0373(7) Uani 1 1 d . . . . .
H18C H 0.562860 -0.444865 0.642213 0.045 Uiso 1 1 calc R . . . .
H18D H 0.535542 -0.488901 0.660073 0.045 Uiso 1 1 calc R . . . .
C83 C 0.91957(12) -0.19714(18) 0.85155(11) 0.0389(7) Uani 1 1 d . . . . .
H83A H 0.907471 -0.150692 0.835809 0.047 Uiso 1 1 calc R . . . .
H83B H 0.945168 -0.184055 0.878501 0.047 Uiso 1 1 calc R . . . .
C82 C 0.84836(10) -0.2625(2) 0.82246(11) 0.0435(8) Uani 1 1 d . . . . .
H82A H 0.827573 -0.284554 0.829747 0.065 Uiso 1 1 calc GR . . . .
H82B H 0.858365 -0.300115 0.809605 0.065 Uiso 1 1 calc GR . . . .
H82C H 0.834794 -0.222080 0.802289 0.065 Uiso 1 1 calc GR . . . .
C65 C 1.02106(10) -0.47031(18) 0.92553(11) 0.0380(7) Uani 1 1 d . . . . .
H65 H 1.040422 -0.479155 0.914824 0.046 Uiso 1 1 calc R . . . .
C99 C 0.83891(10) -0.2183(2) 0.96705(10) 0.0392(7) Uani 1 1 d . . . . .
H99 H 0.853064 -0.224127 0.996962 0.047 Uiso 1 1 calc R . . . .
C86 C 0.92801(13) -0.2788(2) 0.75672(11) 0.0428(8) Uani 1 1 d . . . . .
H86 H 0.914168 -0.272126 0.726873 0.051 Uiso 1 1 calc R . . . .
C49 C 0.85282(11) -0.45218(19) 0.75744(11) 0.0384(7) Uani 1 1 d . . . . .
H49 H 0.876073 -0.467300 0.753261 0.046 Uiso 1 1 calc R . . . .
C188 C 0.6694(3) -0.6852(4) 0.5707(2) 0.0367(12) Uani 0.678(5) 1 d . . P B 1
C71 C 0.97041(12) -0.5671(2) 0.84543(11) 0.0411(7) Uani 1 1 d . . . . .
H71A H 0.994474 -0.541686 0.844322 0.049 Uiso 1 1 calc R . . . .
H71B H 0.944787 -0.535174 0.831784 0.049 Uiso 1 1 calc R . . . .
C175 C 0.7622(2) -0.4843(3) 0.6297(3) 0.0322(12) Uani 0.667(11) 1 d . . P C 1
H17A H 0.760761 -0.435940 0.641832 0.039 Uiso 0.667(11) 1 calc R . P C 1
H17B H 0.735197 -0.491641 0.602958 0.039 Uiso 0.667(11) 1 calc R . P C 1
C157 C 0.74509(12) -1.0540(2) 0.53487(12) 0.0435(8) Uani 1 1 d . . . . .
H15C H 0.761519 -1.076861 0.563207 0.052 Uiso 1 1 calc R . . . .
H15D H 0.756425 -1.073857 0.516524 0.052 Uiso 1 1 calc R . . . .
C101 C 0.76662(11) -0.23878(19) 0.96754(12) 0.0393(7) Uani 1 1 d . . . . .
C88 C 0.98171(11) -0.3376(2) 0.82013(11) 0.0434(8) Uani 1 1 d . . . . .
H88 H 1.004606 -0.371512 0.833865 0.052 Uiso 1 1 calc R . . . .
C13 C 1.17040(10) -0.0030(2) 1.00053(11) 0.0391(7) Uani 1 1 d . . . . .
H13L H 1.193200 -0.019568 0.994126 0.047 Uiso 1 1 calc R . . . .
H13M H 1.159019 0.044435 0.985622 0.047 Uiso 1 1 calc R . . . .
C159 C 0.85325(11) -0.8873(2) 0.66905(12) 0.0413(7) Uani 1 1 d . . . . .
H15E H 0.847809 -0.939119 0.673923 0.050 Uiso 1 1 calc R . . . .
H15F H 0.876649 -0.867853 0.695903 0.050 Uiso 1 1 calc R . . . .
C81 C 0.90611(13) -0.2961(2) 0.89323(12) 0.0483(9) Uani 1 1 d . . . . .
H81A H 0.930491 -0.277467 0.919132 0.072 Uiso 1 1 calc GR . . . .
H81B H 0.915947 -0.334032 0.880441 0.072 Uiso 1 1 calc GR . . . .
H81C H 0.884944 -0.317396 0.900212 0.072 Uiso 1 1 calc GR . . . .
C85 C 0.91430(13) -0.23712(19) 0.78111(11) 0.0428(8) Uani 1 1 d . . . . .
H85 H 0.891599 -0.202825 0.767419 0.051 Uiso 1 1 calc R . . . .
C129 C 0.58215(11) -0.9035(2) 0.46669(11) 0.0437(8) Uani 1 1 d . . . . .
H129 H 0.597345 -0.902574 0.451001 0.052 Uiso 1 1 calc R . . . .
C104 C 0.72872(14) -0.2917(3) 0.94248(14) 0.0562(10) Uani 1 1 d . . . . .
H10A H 0.708724 -0.268813 0.915449 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.713971 -0.301703 0.959046 0.084 Uiso 1 1 calc GR . . . .
H10C H 0.739426 -0.338079 0.937068 0.084 Uiso 1 1 calc GR . . . .
C191 C 0.71003(14) -0.7078(2) 0.51956(13) 0.0479(8) Uani 1 1 d . . . . .
C139 C 0.55395(12) -1.0642(2) 0.64131(11) 0.0411(7) Uani 1 1 d . . . . .
H13A H 0.524266 -1.080004 0.621909 0.049 Uiso 1 1 calc R . . . .
H13B H 0.553027 -1.017157 0.654900 0.049 Uiso 1 1 calc R . . . .
C56 C 0.78541(13) -0.4892(2) 0.94767(12) 0.0429(7) Uani 1 1 d . . . . .
H56A H 0.754676 -0.481718 0.938568 0.051 Uiso 1 1 calc R . . . .
H56B H 0.801964 -0.463475 0.975113 0.051 Uiso 1 1 calc R . . . .
C76 C 0.97993(12) -0.1747(2) 1.08678(11) 0.0414(7) Uani 1 1 d . . . . .
H76C H 1.011331 -0.177491 1.104937 0.050 Uiso 0.691(9) 1 calc R . P A 1
H76D H 0.973547 -0.133344 1.066632 0.050 Uiso 0.691(9) 1 calc R . P A 1
H76E H 0.999185 -0.145532 1.079707 0.050 Uiso 0.309(9) 1 calc R . P A 2
H76F H 0.992984 -0.174833 1.118086 0.050 Uiso 0.309(9) 1 calc R . P A 2
C201 C 0.6033(3) -0.7939(6) 0.7279(3) 0.046(2) Uani 0.657(8) 1 d . . P D 1
H201 H 0.620781 -0.796793 0.757711 0.055 Uiso 0.657(8) 1 calc R . P D 1
C89 C 0.96823(11) -0.2954(2) 0.84475(11) 0.0446(8) Uani 1 1 d . . . . .
H89 H 0.982609 -0.300718 0.874685 0.053 Uiso 1 1 calc R . . . .
C200 C 0.61664(12) -0.7461(2) 0.70407(11) 0.0457(8) Uani 1 1 d . . . . .
H200 H 0.639870 -0.712654 0.717212 0.055 Uiso 0.657(8) 1 calc R . P D 1
H20C H 0.641465 -0.717112 0.711675 0.055 Uiso 0.343(8) 1 calc R . P D 2
C135 C 0.55798(12) -0.7952(2) 0.40011(12) 0.0437(7) Uani 1 1 d . . . . .
H13C H 0.560228 -0.844198 0.389114 0.052 Uiso 1 1 calc R . . . .
H13D H 0.587227 -0.776659 0.418883 0.052 Uiso 1 1 calc R . . . .
C91 C 0.93867(13) -0.4078(2) 0.70842(11) 0.0444(8) Uani 1 1 d . . . . .
H91A H 0.922902 -0.440618 0.717749 0.067 Uiso 1 1 calc GR . . . .
H91B H 0.948955 -0.436031 0.691793 0.067 Uiso 1 1 calc GR . . . .
H91C H 0.919741 -0.368182 0.690892 0.067 Uiso 1 1 calc GR . . . .
C198 C 0.60134(15) -0.7034(3) 0.63077(14) 0.0598(12) Uani 1 1 d . . . . .
H19C H 0.614175 -0.657111 0.646331 0.072 Uiso 1 1 calc R . . . .
H19D H 0.573745 -0.690334 0.605893 0.072 Uiso 1 1 calc R . . . .
C158 C 0.69729(12) -1.0769(2) 0.51601(12) 0.0447(8) Uani 1 1 d . . . . .
H15G H 0.680953 -1.056650 0.487357 0.067 Uiso 1 1 calc GR . . . .
H15H H 0.685748 -1.057737 0.533998 0.067 Uiso 1 1 calc GR . . . .
H15I H 0.695093 -1.130907 0.514816 0.067 Uiso 1 1 calc GR . . . .
C35 C 0.72185(13) -0.0339(2) 0.83387(12) 0.0462(8) Uani 1 1 d . . . . .
H35A H 0.716903 0.017937 0.823976 0.055 Uiso 1 1 calc R . . . .
H35B H 0.749537 -0.036775 0.860282 0.055 Uiso 1 1 calc R . . . .
C72 C 0.96161(11) -0.6420(2) 0.82237(11) 0.0423(7) Uani 1 1 d . . . . .
H72A H 0.987541 -0.673067 0.836739 0.051 Uiso 1 1 calc R . . . .
H72B H 0.956183 -0.633417 0.792979 0.051 Uiso 1 1 calc R . . . .
C156 C 0.75261(13) -0.9697(2) 0.53923(11) 0.0460(8) Uani 1 1 d . . . . .
H15J H 0.734837 -0.946593 0.511192 0.055 Uiso 1 1 calc R . . . .
H15K H 0.782935 -0.959871 0.547407 0.055 Uiso 1 1 calc R . . . .
C57 C 0.79552(14) -0.5736(2) 0.95454(13) 0.0488(8) Uani 1 1 d . . . . .
H57A H 0.783017 -0.593818 0.971817 0.059 Uiso 1 1 calc R . . . .
H57B H 0.781519 -0.598679 0.926661 0.059 Uiso 1 1 calc R . . . .
C75 C 0.9625(2) -0.2513(3) 1.0608(2) 0.0301(12) Uani 0.691(9) 1 d . . P A 1
H75C H 0.968967 -0.293314 1.080603 0.036 Uiso 0.691(9) 1 calc R . P A 1
H75D H 0.931213 -0.248964 1.042067 0.036 Uiso 0.691(9) 1 calc R . P A 1
C74 C 0.91817(12) -0.7636(2) 0.80265(13) 0.0487(9) Uani 1 1 d . . . . .
H74A H 0.910853 -0.760907 0.772682 0.073 Uiso 1 1 calc GR . . . .
H74B H 0.895341 -0.789280 0.805325 0.073 Uiso 1 1 calc GR . . . .
H74C H 0.945081 -0.790696 0.818419 0.073 Uiso 1 1 calc GR . . . .
C32 C 0.90964(12) -0.1008(2) 0.65532(13) 0.0500(9) Uani 1 1 d . . . . .
H32A H 0.933703 -0.128672 0.677838 0.060 Uiso 1 1 calc R . . . .
H32B H 0.916692 -0.047617 0.660220 0.060 Uiso 1 1 calc R . . . .
C140 C 0.57784(13) -1.1242(2) 0.67532(12) 0.0478(8) Uani 1 1 d . . . . .
H14E H 0.562817 -1.132164 0.692156 0.057 Uiso 1 1 calc R . . . .
H14F H 0.607143 -1.106813 0.694839 0.057 Uiso 1 1 calc R . . . .
C119 C 0.40739(12) -0.6664(3) 0.54967(16) 0.0597(11) Uani 1 1 d . . . . .
H11A H 0.395341 -0.636719 0.523313 0.072 Uiso 1 1 calc R . . . .
H11B H 0.407974 -0.635349 0.572640 0.072 Uiso 1 1 calc R . . . .
C73 C 0.92330(12) -0.6846(2) 0.82086(14) 0.0499(9) Uani 1 1 d . . . . .
H73A H 0.896759 -0.656509 0.803307 0.060 Uiso 1 1 calc R . . . .
H73B H 0.926919 -0.687712 0.849923 0.060 Uiso 1 1 calc R . . . .
C202 C 0.5649(3) -0.8373(4) 0.7085(4) 0.0438(17) Uani 0.657(8) 1 d . . P D 1
C204 C 0.5541(2) -0.7925(4) 0.6386(2) 0.0430(16) Uani 0.657(8) 1 d . . P D 1
H204 H 0.537144 -0.789999 0.608659 0.052 Uiso 0.657(8) 1 calc R . P D 1
C14 C 1.18977(12) 0.0095(2) 1.04875(12) 0.0465(8) Uani 1 1 d . . . . .
H14L H 1.167838 0.029580 1.055010 0.070 Uiso 1 1 calc GR . . . .
H14M H 1.213642 0.044334 1.058270 0.070 Uiso 1 1 calc GR . . . .
H14N H 1.200133 -0.037641 1.063591 0.070 Uiso 1 1 calc GR . . . .
C162 C 0.89580(14) -0.8095(2) 0.59251(13) 0.0516(9) Uani 1 1 d . . . . .
H16E H 0.870868 -0.820901 0.565204 0.077 Uiso 1 1 calc GR . . . .
H16F H 0.917863 -0.847113 0.599138 0.077 Uiso 1 1 calc GR . . . .
H16G H 0.907151 -0.760957 0.590940 0.077 Uiso 1 1 calc GR . . . .
C18 C 1.12021(14) -0.1330(2) 0.80699(14) 0.0525(9) Uani 1 1 d . . . . .
H18L H 1.114362 -0.096242 0.784855 0.079 Uiso 1 1 calc GR . . . .
H18M H 1.113047 -0.182290 0.794246 0.079 Uiso 1 1 calc GR . . . .
H18N H 1.150588 -0.131336 0.828040 0.079 Uiso 1 1 calc GR . . . .
C31 C 0.86875(12) -0.1157(2) 0.65904(12) 0.0470(8) Uani 1 1 d . . . . .
H31A H 0.843754 -0.092055 0.635185 0.056 Uiso 1 1 calc R . . . .
H31B H 0.863347 -0.169445 0.658093 0.056 Uiso 1 1 calc R . . . .
C115 C 0.50239(14) -0.6559(3) 0.65815(14) 0.0602(11) Uani 1 1 d . . . . .
H11C H 0.534018 -0.654618 0.672006 0.072 Uiso 1 1 calc R . . . .
H11D H 0.492524 -0.701903 0.641284 0.072 Uiso 1 1 calc R . . . .
C141 C 0.58044(13) -1.1986(2) 0.65511(13) 0.0491(8) Uani 1 1 d . . . . .
H14G H 0.551564 -1.211542 0.632185 0.059 Uiso 1 1 calc R . . . .
H14H H 0.599301 -1.192226 0.642126 0.059 Uiso 1 1 calc R . . . .
C51 C 0.68139(13) -0.4123(2) 0.81933(15) 0.0520(9) Uani 1 1 d . . . . .
H51A H 0.689582 -0.453984 0.839540 0.062 Uiso 1 1 calc R . . . .
H51B H 0.668279 -0.432884 0.790276 0.062 Uiso 1 1 calc R . . . .
C93 C 1.00875(15) -0.4383(3) 0.77284(15) 0.0575(10) Uani 1 1 d . . . . .
H93A H 1.034424 -0.417919 0.796810 0.086 Uiso 1 1 calc GR . . . .
H93B H 1.016838 -0.464865 0.753974 0.086 Uiso 1 1 calc GR . . . .
H93C H 0.994570 -0.472272 0.783384 0.086 Uiso 1 1 calc GR . . . .
C37 C 0.67960(18) -0.0119(3) 0.87464(18) 0.0692(12) Uani 1 1 d . . . . .
H37A H 0.672572 0.039184 0.863646 0.083 Uiso 1 1 calc R . . . .
H37B H 0.706861 -0.010459 0.901565 0.083 Uiso 1 1 calc R . . . .
C58 C 0.84368(15) -0.5914(3) 0.97662(14) 0.0566(10) Uani 1 1 d . . . . .
H58A H 0.856066 -0.573994 0.959006 0.085 Uiso 1 1 calc GR . . . .
H58B H 0.847758 -0.644918 0.980637 0.085 Uiso 1 1 calc GR . . . .
H58C H 0.857856 -0.566772 1.004248 0.085 Uiso 1 1 calc GR . . . .
C36 C 0.68537(16) -0.0608(3) 0.84194(16) 0.0597(10) Uani 1 1 d . . . . .
H36A H 0.691296 -0.112248 0.852530 0.072 Uiso 1 1 calc R . . . .
H36B H 0.658322 -0.060880 0.814789 0.072 Uiso 1 1 calc R . . . .
C78 C 0.90985(14) -0.1487(3) 1.08929(14) 0.0609(11) Uani 1 1 d . . . . .
H78A H 0.898579 -0.140293 1.109060 0.091 Uiso 0.691(9) 1 calc R . P A 1
H78B H 0.903802 -0.105592 1.070799 0.091 Uiso 0.691(9) 1 calc R . P A 1
H78C H 0.896201 -0.192425 1.072013 0.091 Uiso 0.691(9) 1 calc R . P A 1
H78D H 0.883973 -0.118201 1.076710 0.091 Uiso 0.309(9) 1 calc R . P A 2
H78E H 0.901856 -0.200949 1.084293 0.091 Uiso 0.309(9) 1 calc R . P A 2
H78F H 0.925803 -0.139396 1.119861 0.091 Uiso 0.309(9) 1 calc R . P A 2
C136 C 0.53356(16) -0.7406(2) 0.36274(14) 0.0547(10) Uani 1 1 d . . . . .
H13E H 0.550336 -0.734707 0.347488 0.066 Uiso 1 1 calc R . . . .
H13F H 0.505955 -0.763638 0.342760 0.066 Uiso 1 1 calc R . . . .
C160 C 0.86703(13) -0.8849(2) 0.63403(14) 0.0493(8) Uani 1 1 d . . . . .
H16H H 0.890437 -0.920892 0.641216 0.059 Uiso 1 1 calc R . . . .
H16I H 0.842561 -0.900479 0.606806 0.059 Uiso 1 1 calc R . . . .
C194 C 0.73427(15) -0.7127(3) 0.49289(16) 0.0586(10) Uani 1 1 d . . . . .
C161 C 0.88220(14) -0.8085(2) 0.62811(14) 0.0515(9) Uani 1 1 d . . . . .
H16J H 0.906793 -0.792612 0.655165 0.062 Uiso 1 1 calc R . . . .
H16K H 0.858851 -0.772254 0.620584 0.062 Uiso 1 1 calc R . . . .
C34 C 0.87587(14) -0.0711(3) 0.57546(15) 0.0675(13) Uani 1 1 d . . . . .
H34A H 0.873849 -0.088672 0.548738 0.101 Uiso 1 1 calc GR . . . .
H34B H 0.887613 -0.020995 0.581271 0.101 Uiso 1 1 calc GR . . . .
H34C H 0.847346 -0.070922 0.573249 0.101 Uiso 1 1 calc GR . . . .
C179 C 0.65733(14) -0.6387(3) 0.82868(15) 0.0632(12) Uani 1 1 d . . . . .
H17C H 0.684089 -0.618516 0.852012 0.076 Uiso 1 1 calc R . . . .
H17D H 0.662480 -0.690698 0.823884 0.076 Uiso 1 1 calc R . . . .
C92 C 1.00201(19) -0.3197(2) 0.73358(19) 0.0680(13) Uani 1 1 d . . . . .
H92A H 0.982135 -0.282617 0.714365 0.102 Uiso 1 1 calc GR . . . .
H92B H 1.014745 -0.347167 0.718891 0.102 Uiso 1 1 calc GR . . . .
H92C H 1.024640 -0.295036 0.758511 0.102 Uiso 1 1 calc GR . . . .
C33 C 0.90540(14) -0.1227(3) 0.61175(16) 0.0602(11) Uani 1 1 d . . . . .
H33A H 0.934161 -0.122412 0.613824 0.072 Uiso 1 1 calc R . . . .
H33B H 0.894146 -0.173717 0.604858 0.072 Uiso 1 1 calc R . . . .
C102 C 0.79427(15) -0.2745(3) 1.01291(15) 0.0691(13) Uani 1 1 d . . . . .
H10D H 0.808393 -0.319142 1.010273 0.104 Uiso 1 1 calc GR . . . .
H10E H 0.775606 -0.287433 1.024999 0.104 Uiso 1 1 calc GR . . . .
H10F H 0.815931 -0.239096 1.031511 0.104 Uiso 1 1 calc GR . . . .
C206 C 0.5817(6) -0.9526(14) 0.7565(6) 0.061(4) Uani 0.657(8) 1 d . . P D 1
H20D H 0.579500 -0.984422 0.733502 0.091 Uiso 0.657(8) 1 calc GR . P D 1
H20E H 0.573074 -0.980255 0.774627 0.091 Uiso 0.657(8) 1 calc GR . P D 1
H20F H 0.611362 -0.935893 0.773429 0.091 Uiso 0.657(8) 1 calc GR . P D 1
C178 C 0.80893(18) -0.3541(4) 0.61251(18) 0.0787(16) Uani 1 1 d . . . . .
H17E H 0.808018 -0.314809 0.593342 0.118 Uiso 0.667(11) 1 calc R . P C 1
H17F H 0.787848 -0.343847 0.622043 0.118 Uiso 0.667(11) 1 calc R . P C 1
H17G H 0.837566 -0.356303 0.637099 0.118 Uiso 0.667(11) 1 calc R . P C 1
H17H H 0.834747 -0.324635 0.628980 0.118 Uiso 0.333(11) 1 calc R . P C 2
H17I H 0.797283 -0.342844 0.582300 0.118 Uiso 0.333(11) 1 calc R . P C 2
H17J H 0.787580 -0.342288 0.621466 0.118 Uiso 0.333(11) 1 calc R . P C 2
C180 C 0.62119(15) -0.6347(3) 0.84051(16) 0.0651(12) Uani 1 1 d . . . . .
H18E H 0.628142 -0.668649 0.864530 0.078 Uiso 1 1 calc R . . . .
H18F H 0.594483 -0.652600 0.816132 0.078 Uiso 1 1 calc R . . . .
C142 C 0.59755(14) -1.2631(3) 0.68711(16) 0.0675(13) Uani 1 1 d . . . . .
H14I H 0.603080 -1.305882 0.673722 0.101 Uiso 1 1 calc GR . . . .
H14J H 0.576272 -1.276280 0.695932 0.101 Uiso 1 1 calc GR . . . .
H14K H 0.624166 -1.248079 0.711968 0.101 Uiso 1 1 calc GR . . . .
C103 C 0.75009(19) -0.1636(3) 0.9745(2) 0.0719(14) Uani 1 1 d . . . . .
H10G H 0.774408 -0.130808 0.990776 0.108 Uiso 1 1 calc GR . . . .
H10H H 0.734236 -0.171457 0.990240 0.108 Uiso 1 1 calc GR . . . .
H10I H 0.731178 -0.141090 0.947023 0.108 Uiso 1 1 calc GR . . . .
C196 C 0.7137(2) -0.7725(3) 0.45685(19) 0.0772(14) Uani 1 1 d . . . . .
H19E H 0.712448 -0.819998 0.469319 0.116 Uiso 1 1 calc GR . . . .
H19F H 0.731027 -0.777630 0.442511 0.116 Uiso 1 1 calc GR . . . .
H19G H 0.684644 -0.757148 0.436291 0.116 Uiso 1 1 calc GR . . . .
C197 C 0.7295(3) -0.6359(3) 0.4705(2) 0.093(2) Uani 1 1 d . . . . .
H19H H 0.699161 -0.625737 0.451614 0.139 Uiso 1 1 calc GR . . . .
H19I H 0.744823 -0.637143 0.453952 0.139 Uiso 1 1 calc GR . . . .
H19J H 0.741559 -0.596990 0.492005 0.139 Uiso 1 1 calc GR . . . .
C208 C 0.5545(5) -0.8361(6) 0.7747(4) 0.089(4) Uani 0.657(8) 1 d . U P D 1
H20G H 0.582809 -0.813219 0.789589 0.133 Uiso 0.657(8) 1 calc GR . P D 1
H20H H 0.550000 -0.867833 0.794319 0.133 Uiso 0.657(8) 1 calc GR . P D 1
H20I H 0.532497 -0.797572 0.763728 0.133 Uiso 0.657(8) 1 calc GR . P D 1
C181 C 0.61273(19) -0.5564(3) 0.85300(17) 0.0749(14) Uani 1 1 d . . . . .
H18G H 0.608727 -0.521183 0.830316 0.090 Uiso 1 1 calc R . . . .
H18H H 0.585761 -0.557768 0.854669 0.090 Uiso 1 1 calc R . . . .
C116 C 0.48757(17) -0.6548(4) 0.69200(17) 0.0818(17) Uani 1 1 d . . . . .
H11E H 0.456213 -0.647189 0.677576 0.098 Uiso 1 1 calc R . . . .
H11F H 0.493366 -0.703830 0.705800 0.098 Uiso 1 1 calc R . . . .
C77 C 0.95845(15) -0.1609(3) 1.11438(14) 0.0352(12) Uani 0.691(9) 1 d . . P A 1
H77C H 0.971755 -0.116994 1.132298 0.042 Uiso 0.691(9) 1 calc R . P A 1
H77D H 0.964165 -0.203704 1.133510 0.042 Uiso 0.691(9) 1 calc R . P A 1
C137 C 0.52420(18) -0.6633(3) 0.37395(18) 0.0670(12) Uani 1 1 d . . . . .
H13G H 0.506381 -0.635985 0.347341 0.080 Uiso 1 1 calc R . . . .
H13H H 0.507375 -0.668495 0.389193 0.080 Uiso 1 1 calc R . . . .
C186 C 0.67227(15) -0.7695(3) 0.64963(17) 0.0392(11) Uani 0.678(5) 1 d . . P B
1
H18O H 0.686408 -0.734199 0.672948 0.059 Uiso 0.678(5) 1 calc GR . P B 1
H18P H 0.691492 -0.781919 0.638110 0.059 Uiso 0.678(5) 1 calc GR . P B 1
H18Q H 0.665160 -0.814380 0.660171 0.059 Uiso 0.678(5) 1 calc GR . P B 1
C120 C 0.37913(16) -0.7364(4) 0.54310(19) 0.0842(18) Uani 1 1 d . . . . .
H12E H 0.350564 -0.719527 0.537902 0.101 Uiso 1 1 calc R . . . .
H12F H 0.375180 -0.761585 0.516997 0.101 Uiso 1 1 calc R . . . .
C195 C 0.78222(19) -0.7338(5) 0.5198(2) 0.096(2) Uani 1 1 d . . . . .
H19K H 0.796546 -0.697500 0.542549 0.144 Uiso 1 1 calc GR . . . .
H19L H 0.795836 -0.734334 0.501707 0.144 Uiso 1 1 calc GR . . . .
H19M H 0.784486 -0.782863 0.532239 0.144 Uiso 1 1 calc GR . . . .
C138 C 0.5638(2) -0.6183(4) 0.4010(2) 0.100(2) Uani 1 1 d . . . . .
H13I H 0.581691 -0.615702 0.387070 0.151 Uiso 1 1 calc GR . . . .
H13J H 0.579922 -0.641805 0.428785 0.151 Uiso 1 1 calc GR . . . .
H13K H 0.555443 -0.568394 0.404544 0.151 Uiso 1 1 calc GR . . . .
C203 C 0.5414(2) -0.8361(4) 0.6633(3) 0.0428(14) Uani 0.657(8) 1 d . . P D 1
H203 H 0.516456 -0.865618 0.649429 0.051 Uiso 0.657(8) 1 calc R . P D 1
C185 C 0.60660(16) -0.7880(3) 0.58031(17) 0.0404(12) Uani 0.678(5) 1 d . . P B
1
H18R H 0.596692 -0.828559 0.591462 0.061 Uiso 0.678(5) 1 calc GR . P B 1
H18S H 0.624947 -0.807599 0.569217 0.061 Uiso 0.678(5) 1 calc GR . P B 1
H18T H 0.581891 -0.763039 0.557481 0.061 Uiso 0.678(5) 1 calc GR . P B 1
C117 C 0.5079(2) -0.5972(5) 0.72580(19) 0.092(2) Uani 1 1 d . . . . .
H11G H 0.497903 -0.547531 0.713525 0.110 Uiso 1 1 calc R . . . .
H11H H 0.539391 -0.598882 0.737825 0.110 Uiso 1 1 calc R . . . .
C189 C 0.71459(17) -0.6936(3) 0.59066(17) 0.0435(12) Uani 0.678(5) 1 d . . P B
1
H189 H 0.730875 -0.690855 0.620647 0.052 Uiso 0.678(5) 1 calc R . P B 1
C187 C 0.64615(17) -0.6653(2) 0.59580(17) 0.0391(11) Uani 0.678(5) 1 d . . P B
1
H18U H 0.620511 -0.635854 0.577221 0.047 Uiso 0.678(5) 1 calc R . P B 1
H18V H 0.665179 -0.633347 0.619844 0.047 Uiso 0.678(5) 1 calc R . P B 1
C176 C 0.8006(2) -0.4859(3) 0.6209(2) 0.0416(15) Uani 0.667(11) 1 d . . P C 1
H17K H 0.800963 -0.533887 0.607860 0.050 Uiso 0.667(11) 1 calc R . P C 1
H17L H 0.827410 -0.482077 0.648167 0.050 Uiso 0.667(11) 1 calc R . P C 1
C190 C 0.73551(17) -0.7062(3) 0.56609(19) 0.0477(13) Uani 0.678(5) 1 d . . P B
1
H190 H 0.765555 -0.713482 0.579479 0.057 Uiso 0.678(5) 1 calc R . P B 1
C192 C 0.66766(18) -0.7000(4) 0.50188(18) 0.0484(13) Uani 0.678(5) 1 d . . P B
1
H192 H 0.651136 -0.701761 0.471896 0.058 Uiso 0.678(5) 1 calc R . P B 1
C52 C 0.64953(18) -0.3646(3) 0.8239(3) 0.094(2) Uani 1 1 d . . . . .
H52A H 0.621659 -0.390346 0.808994 0.113 Uiso 1 1 calc R . . . .
H52B H 0.657622 -0.364744 0.854415 0.113 Uiso 1 1 calc R . . . .
C193 C 0.64659(17) -0.6893(3) 0.52628(19) 0.0462(13) Uani 0.678(5) 1 d . . P B
1
H193 H 0.616353 -0.684682 0.512334 0.055 Uiso 0.678(5) 1 calc R . P B 1
C121 C 0.39490(19) -0.7925(4) 0.5781(2) 0.0872(17) Uani 1 1 d . . . . .
H12G H 0.410162 -0.766604 0.605620 0.105 Uiso 1 1 calc R . . . .
H12H H 0.369945 -0.817941 0.577393 0.105 Uiso 1 1 calc R . . . .
C205 C 0.5515(3) -0.8833(4) 0.7372(2) 0.0574(19) Uani 0.657(8) 1 d . . P D 1
C177 C 0.7994(2) -0.4223(4) 0.59100(19) 0.0530(18) Uani 0.667(11) 1 d . . P C 1
H17M H 0.820418 -0.432370 0.580993 0.064 Uiso 0.667(11) 1 calc R . P C 1
H17N H 0.770609 -0.419891 0.565910 0.064 Uiso 0.667(11) 1 calc R . P C 1
C207 C 0.5046(3) -0.9129(5) 0.7108(3) 0.079(3) Uani 0.657(8) 1 d . . P D 1
H20J H 0.484743 -0.871145 0.699742 0.119 Uiso 0.657(8) 1 calc GR . P D 1
H20K H 0.497254 -0.943108 0.729107 0.119 Uiso 0.657(8) 1 calc GR . P D 1
H20L H 0.502394 -0.942966 0.687195 0.119 Uiso 0.657(8) 1 calc GR . P D 1
C38 C 0.6427(2) -0.0425(4) 0.8836(2) 0.0916(19) Uani 1 1 d . . . . .
H38A H 0.615061 -0.038203 0.857825 0.137 Uiso 1 1 calc GR . . . .
H38B H 0.642040 -0.013648 0.906391 0.137 Uiso 1 1 calc GR . . . .
H38C H 0.648262 -0.094430 0.892137 0.137 Uiso 1 1 calc GR . . . .
C53 C 0.64175(17) -0.2888(4) 0.8103(3) 0.0899(19) Uani 1 1 d . . . . .
H53A H 0.637856 -0.287619 0.781095 0.108 Uiso 1 1 calc R . . . .
H53B H 0.668468 -0.261431 0.828299 0.108 Uiso 1 1 calc R . . . .
C118 C 0.4953(3) -0.6124(6) 0.7621(2) 0.117(3) Uani 1 1 d . U . . .
H11I H 0.464147 -0.615288 0.749535 0.175 Uiso 1 1 calc GR . . . .
H11J H 0.506078 -0.572209 0.782824 0.175 Uiso 1 1 calc GR . . . .
H11K H 0.508035 -0.659201 0.776197 0.175 Uiso 1 1 calc GR . . . .
C182 C 0.6486(3) -0.5277(5) 0.8953(2) 0.112(3) Uani 1 1 d . . . . .
H18I H 0.676000 -0.530736 0.895091 0.168 Uiso 1 1 calc GR . . . .
H18J H 0.649953 -0.557914 0.918587 0.168 Uiso 1 1 calc GR . . . .
H18K H 0.642845 -0.476292 0.899343 0.168 Uiso 1 1 calc GR . . . .
C122 C 0.4240(2) -0.8491(4) 0.5755(3) 0.119(3) Uani 1 1 d . U . . .
H12I H 0.409570 -0.874113 0.548040 0.178 Uiso 1 1 calc GR . . . .
H12J H 0.431685 -0.885314 0.598307 0.178 Uiso 1 1 calc GR . . . .
H12K H 0.450019 -0.824969 0.578625 0.178 Uiso 1 1 calc GR . . . .
C211 C 0.6169(3) -0.6979(5) 0.5724(3) 0.032(2) Uani 0.322(5) 1 d . . P B 2
H21A H 0.611600 -0.644999 0.575067 0.038 Uiso 0.322(5) 1 calc R . P B 2
H21B H 0.589432 -0.720078 0.551368 0.038 Uiso 0.322(5) 1 calc R . P B 2
C210 C 0.6728(3) -0.7186(7) 0.6502(3) 0.036(2) Uani 0.322(5) 1 d . . P B 2
H21C H 0.675472 -0.665367 0.655615 0.054 Uiso 0.322(5) 1 calc GR . P B 2
H21D H 0.695242 -0.735000 0.643631 0.054 Uiso 0.322(5) 1 calc GR . P B 2
H21E H 0.675946 -0.744654 0.675486 0.054 Uiso 0.322(5) 1 calc GR . P B 2
C209 C 0.6277(3) -0.8248(4) 0.6062(3) 0.0290(19) Uani 0.322(5) 1 d . . P B 2
H20M H 0.627846 -0.850203 0.630343 0.043 Uiso 0.322(5) 1 calc GR . P B 2
H20N H 0.652114 -0.841365 0.602849 0.043 Uiso 0.322(5) 1 calc GR . P B 2
H20O H 0.601064 -0.836161 0.580348 0.043 Uiso 0.322(5) 1 calc GR . P B 2
C216 C 0.6462(3) -0.7607(6) 0.5267(3) 0.036(2) Uani 0.322(5) 1 d . . P B 2
H216 H 0.625970 -0.799352 0.520420 0.043 Uiso 0.322(5) 1 calc R . P B 2
C215 C 0.6725(4) -0.7605(6) 0.5073(4) 0.040(2) Uani 0.322(5) 1 d . . P B 2
H215 H 0.666512 -0.795203 0.485345 0.048 Uiso 0.322(5) 1 calc R . P B 2
C212 C 0.6492(4) -0.7042(6) 0.5556(4) 0.028(2) Uani 0.322(5) 1 d . . P B 2
C214 C 0.7071(5) -0.6502(8) 0.5457(6) 0.067(4) Uani 0.322(5) 1 d . . P B 2
H214 H 0.724610 -0.608024 0.550360 0.081 Uiso 0.322(5) 1 calc R . P B 2
C213 C 0.6807(5) -0.6500(9) 0.5651(5) 0.059(4) Uani 0.322(5) 1 d . . P B 2
H213 H 0.684393 -0.612513 0.584982 0.071 Uiso 0.322(5) 1 calc R . P B 2
C54 C 0.6062(3) -0.2448(5) 0.8097(4) 0.136(4) Uani 1 1 d . . . . .
H54A H 0.598659 -0.204627 0.789123 0.204 Uiso 1 1 calc GR . . . .
H54B H 0.615290 -0.224141 0.837984 0.204 Uiso 1 1 calc GR . . . .
H54C H 0.581296 -0.276732 0.801741 0.204 Uiso 1 1 calc GR . . . .
C218 C 0.5867(6) -0.8293(8) 0.7324(6) 0.042(3) Uani 0.343(8) 1 d . . P D 2
C221 C 0.5825(5) -0.8686(7) 0.7685(4) 0.051(3) Uani 0.343(8) 1 d . . P D 2
C222 C 0.6114(7) -0.8340(8) 0.8131(5) 0.075(5) Uani 0.343(8) 1 d . . P D 2
H22A H 0.641359 -0.835845 0.819453 0.112 Uiso 0.343(8) 1 calc GR . P D 2
H22B H 0.607908 -0.861894 0.834677 0.112 Uiso 0.343(8) 1 calc GR . P D 2
H22C H 0.602942 -0.782530 0.813239 0.112 Uiso 0.343(8) 1 calc GR . P D 2
C220 C 0.5641(4) -0.8198(8) 0.6541(5) 0.036(3) Uani 0.343(8) 1 d . . P D 2
H220 H 0.547526 -0.839411 0.626427 0.044 Uiso 0.343(8) 1 calc R . P D 2
C219 C 0.5612(6) -0.8543(7) 0.6880(8) 0.043(3) Uani 0.343(8) 1 d . . P D 2
H219 H 0.542196 -0.894727 0.682089 0.052 Uiso 0.343(8) 1 calc R . P D 2
C217 C 0.6143(5) -0.7694(10) 0.7390(5) 0.039(3) Uani 0.343(8) 1 d . . P D 2
H217 H 0.630203 -0.746718 0.765932 0.047 Uiso 0.343(8) 1 calc R . P D 2
C224 C 0.5336(7) -0.8634(13) 0.7590(9) 0.081(6) Uani 0.343(8) 1 d . . P D 2
H22D H 0.523340 -0.812676 0.751027 0.121 Uiso 0.343(8) 1 calc GR . P D 2
H22E H 0.531829 -0.877446 0.784439 0.121 Uiso 0.343(8) 1 calc GR . P D 2
H22F H 0.515951 -0.896883 0.735700 0.121 Uiso 0.343(8) 1 calc GR . P D 2
C76C C 0.7828(4) -0.5050(6) 0.5962(4) 0.038(3) Uani 0.333(11) 1 d . . P C 2
H76A H 0.769516 -0.492012 0.565782 0.046 Uiso 0.333(11) 1 calc R . P C 2
H76B H 0.792653 -0.556829 0.599285 0.046 Uiso 0.333(11) 1 calc R . P C 2
C77C C 0.8225(4) -0.4538(6) 0.6216(3) 0.038(3) Uani 0.333(11) 1 d . . P C 2
H77A H 0.844579 -0.465174 0.613046 0.046 Uiso 0.333(11) 1 calc R . P C 2
H77B H 0.834876 -0.464618 0.652212 0.046 Uiso 0.333(11) 1 calc R . P C 2
C75C C 0.7487(4) -0.4990(7) 0.6111(5) 0.034(3) Uani 0.333(11) 1 d . . P C 2
H75A H 0.721817 -0.523140 0.590268 0.040 Uiso 0.333(11) 1 calc R . P C 2
H75B H 0.742440 -0.446425 0.613482 0.040 Uiso 0.333(11) 1 calc R . P C 2
O11B O 0.9666(4) -0.2454(6) 1.0295(4) 0.032(2) Uani 0.309(9) 1 d . . P A 2
C77B C 0.9370(4) -0.1299(5) 1.0696(3) 0.038(3) Uani 0.309(9) 1 d . . P A 2
H77E H 0.943978 -0.076643 1.074168 0.046 Uiso 0.309(9) 1 calc R . P A 2
H77F H 0.920081 -0.138066 1.038675 0.046 Uiso 0.309(9) 1 calc R . P A 2
C75B C 0.9816(6) -0.2467(7) 1.0748(4) 0.032(3) Uani 0.309(9) 1 d . . P A 2
H75E H 0.963082 -0.278893 1.081383 0.038 Uiso 0.309(9) 1 calc R . P A 2
H75F H 1.011248 -0.265660 1.089975 0.038 Uiso 0.309(9) 1 calc R . P A 2
C223 C 0.5953(11) -0.948(2) 0.7685(12) 0.062(8) Uani 0.343(8) 1 d . . P D 2
H22G H 0.578098 -0.969510 0.740158 0.093 Uiso 0.343(8) 1 calc GR . P D 2
H22H H 0.590527 -0.976468 0.789137 0.093 Uiso 0.343(8) 1 calc GR . P D 2
H22I H 0.625671 -0.950716 0.776100 0.093 Uiso 0.343(8) 1 calc GR . P D 2
F7 F 0.8213(2) -0.7493(4) 0.8358(2) 0.150 Uiso 1 1 d . . . . .
F8 F 0.8583(2) -0.7207(4) 0.9044(2) 0.150 Uiso 1 1 d . . . . .
F9 F 0.8478(2) -0.8285(4) 0.9226(2) 0.150 Uiso 1 1 d . . . . .
F10 F 0.7919(2) -0.8443(4) 0.8608(2) 0.150 Uiso 1 1 d . . . . .
F12 F 0.7980(2) -0.7265(4) 0.8849(2) 0.150 Uiso 1 1 d . . . . .
F11 F 0.8502(2) -0.8491(4) 0.8612(2) 0.150 Uiso 1 1 d . . . . .
P3 P 0.8119(2) -0.7885(3) 0.88760(16) 0.0456(12) Uani 0.223(3) 1 d . U P . .
P4 P 0.84109(11) -0.78652(15) 0.87623(9) 0.0369(6) Uani 0.382(3) 1 d . U P . .


_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
P1 F1 1.588(2) . ?
P1 F6 1.591(2) . ?
P1 F2 1.596(2) . ?
P1 F5 1.592(3) . ?
P1 F4 1.581(3) . ?
P1 F3 1.599(3) . ?
P2 F7 1.678(7) . ?
P2 F8 1.522(7) . ?
P2 F9 1.451(7) . ?
P2 F10 1.509(7) . ?
P2 F12 1.521(7) . ?
P2 F11 1.716(7) . ?
P2 P3 0.662(5) . ?
P2 P4 0.597(3) . ?
O24 C123 1.432(3) . ?
O24 C124 1.430(3) . ?
O9 C60 1.430(3) . ?
O9 C59 1.436(3) . ?
O21 C144 1.428(3) . ?
O21 C143 1.437(3) . ?
O2 C5 1.382(3) . ?
O2 C15 1.450(4) . ?
O20 C150 1.383(3) . ?
O20 C155 1.442(4) . ?
O3 C19 1.427(3) . ?
O3 C20 1.435(3) . ?
O12 C80 1.426(3) . ?
O12 C79 1.431(3) . ?
O15 C183 1.427(3) . ?
O15 C184 1.425(3) . ?
O6 C39 1.431(3) . ?
O6 C40 1.427(3) . ?
O18 C163 1.434(3) . ?
O18 C164 1.428(3) . ?
O1 C6 1.377(3) . ?
O1 C11 1.441(4) . ?
O8 C45 1.379(4) . ?
O8 C55 1.437(4) . ?
O19 C149 1.381(3) . ?
O19 C159 1.453(4) . ?
O10 C66 1.386(4) . ?
O10 C71 1.428(4) . ?
O17 C170 1.357(4) . ?
O17 C175 1.355(6) . ?
O17 C75C 1.630(12) . ?
O7 C46 1.389(4) . ?
O7 C51 1.422(4) . ?
O5 C29 1.359(4) . ?
O5 C35 1.432(4) . ?
O16 C173 1.364(4) . ?
O16 C179 1.433(4) . ?
O22 C130 1.378(4) . ?
O22 C135 1.411(4) . ?
O14 C110 1.377(4) . ?
O14 C115 1.459(5) . ?
O13 C109 1.378(4) . ?
O13 C119 1.433(4) . ?
O23 C133 1.365(4) . ?
O23 C139 1.425(4) . ?
O4 C26 1.365(4) . ?
O4 C31 1.410(4) . ?
N1 C94 1.521(4) . ?
N1 C83 1.529(4) . ?
N1 C82 1.480(4) . ?
N1 C81 1.487(4) . ?
O11 C69 1.325(6) . ?
O11 C75 1.423(8) . ?
N2 C198 1.508(5) . ?
N2 C186 1.507(5) . ?
N2 C185 1.444(5) . ?
N2 C187 1.603(5) . ?
N2 C211 1.474(9) . ?
N2 C210 1.427(10) . ?
N2 C209 1.617(8) . ?
C42 C43 1.418(4) . ?
C42 C41 1.432(4) . ?
C42 C47 1.421(4) . ?
C3 C2 1.425(4) . ?
C3 C4 1.430(4) . ?
C3 C10 1.421(4) . ?
C2 C1 1.441(4) . ?
C2 C7 1.412(4) . ?
C44 C43 1.433(4) . ?
C44 C45 1.375(4) . ?
C44 C59 1.505(4) . ?
C146 C145 1.429(4) . ?
C146 C147 1.428(4) . ?
C146 C151 1.417(4) . ?
C150 C149 1.425(4) . ?
C150 C145 1.370(4) . ?
C6 C5 1.429(4) . ?
C6 C1 1.369(4) . ?
C43 C50 1.415(4) . ?
C5 C4 1.369(4) . ?
C4 C19 1.500(4) . ?
C149 C148 1.371(4) . ?
C127 C126 1.423(4) . ?
C127 C134 1.429(4) . ?
C127 C128 1.410(4) . ?
C61 C62 1.428(4) . ?
C61 C60 1.508(4) . ?
C61 C66 1.371(4) . ?
C23 C22 1.434(4) . ?
C23 C30 1.415(5) . ?
C23 C24 1.420(4) . ?
C170 C165 1.383(4) . ?
C170 C169 1.424(4) . ?
C22 C21 1.422(5) . ?
C22 C27 1.422(4) . ?
C145 C144 1.506(4) . ?
C45 C46 1.422(4) . ?
C126 C131 1.414(4) . ?
C126 C125 1.431(4) . ?
C62 C63 1.428(4) . ?
C62 C67 1.417(5) . ?
C1 C80 1.498(4) . ?
C148 C147 1.427(4) . ?
C148 C163 1.508(4) . ?
C107 C106 1.429(4) . ?
C107 C114 1.412(4) . ?
C107 C108 1.437(4) . ?
C147 C154 1.420(4) . ?
C30 C29 1.389(4) . ?
C30 C39 1.500(4) . ?
C131 H131 0.9300 . ?
C131 C132 1.374(4) . ?
C134 C133 1.369(4) . ?
C134 C143 1.504(4) . ?
C167 C168 1.424(4) . ?
C167 C166 1.433(4) . ?
C167 C174 1.420(4) . ?
C144 H14A 0.9700 . ?
C144 H14B 0.9700 . ?
C63 C70 1.423(5) . ?
C63 C64 1.416(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C168 H168 0.9300 . ?
C168 C169 1.356(4) . ?
C95 C96 1.388(4) . ?
C95 C94 1.507(4) . ?
C95 C100 1.385(4) . ?
C165 C166 1.412(4) . ?
C165 C164 1.511(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.367(5) . ?
C166 C171 1.428(4) . ?
C111 H111 0.9300 . ?
C111 C106 1.424(4) . ?
C111 C112 1.361(5) . ?
C106 C105 1.427(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.367(5) . ?
C41 C46 1.373(4) . ?
C41 C40 1.502(4) . ?
C26 C21 1.378(4) . ?
C26 C25 1.422(4) . ?
C123 H12A 0.9700 . ?
C123 H12B 0.9700 . ?
C123 C108 1.506(4) . ?
C169 H169 0.9300 . ?
C163 H16A 0.9700 . ?
C163 H16B 0.9700 . ?
C105 C110 1.378(5) . ?
C105 C184 1.507(4) . ?
C174 C183 1.505(4) . ?
C174 C173 1.382(4) . ?
C154 H154 0.9300 . ?
C154 C153 1.363(5) . ?
C133 C132 1.420(4) . ?
C143 H14C 0.9700 . ?
C143 H14D 0.9700 . ?
C125 C124 1.508(4) . ?
C125 C130 1.367(4) . ?
C21 C20 1.504(4) . ?
C151 H151 0.9300 . ?
C151 C152 1.382(5) . ?
C66 C65 1.418(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.369(4) . ?
C124 H12C 0.9700 . ?
C124 H12D 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C25 1.362(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C47 H47 0.9300 . ?
C47 C48 1.361(5) . ?
C132 H132 0.9300 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C8 1.412(5) . ?
C114 H114 0.9300 . ?
C114 C113 1.367(5) . ?
C29 C28 1.413(5) . ?
C87 C90 1.530(4) . ?
C87 C86 1.385(5) . ?
C87 C88 1.388(5) . ?
C98 C97 1.394(5) . ?
C98 C99 1.388(4) . ?
C98 C101 1.536(5) . ?
C84 C83 1.500(4) . ?
C84 C85 1.381(5) . ?
C84 C89 1.384(5) . ?
C155 H15A 0.9700 . ?
C155 H15B 0.9700 . ?
C155 C156 1.517(5) . ?
C69 C70 1.373(5) . ?
C69 C68 1.407(5) . ?
C69 O11B 1.573(11) . ?
C112 H112 0.9300 . ?
C112 C113 1.409(5) . ?
C108 C109 1.361(5) . ?
C96 H96 0.9300 . ?
C96 C97 1.390(5) . ?
C183 H18A 0.9700 . ?
C183 H18B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C28 1.360(5) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C70 1.500(4) . ?
C171 H171 0.9300 . ?
C171 C172 1.365(5) . ?
C173 C172 1.421(5) . ?
C153 H153 0.9300 . ?
C153 C152 1.393(5) . ?
C109 C110 1.428(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.399(5) . ?
C12 H12L 0.9700 . ?
C12 H12M 0.9700 . ?
C12 C11 1.518(4) . ?
C12 C13 1.519(4) . ?
C164 H16C 0.9700 . ?
C164 H16D 0.9700 . ?
C199 C200 1.385(5) . ?
C199 C198 1.494(6) . ?
C199 C204 1.359(8) . ?
C199 C220 1.484(13) . ?
C28 H28 0.9300 . ?
C8 H8 0.9300 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C11 H11L 0.9700 . ?
C11 H11M 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.513(5) . ?
C25 H25 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C130 C129 1.413(4) . ?
C113 H113 0.9300 . ?
C15 H15L 0.9700 . ?
C15 H15M 0.9700 . ?
C15 C16 1.509(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C90 C91 1.523(5) . ?
C90 C93 1.535(5) . ?
C90 C92 1.523(5) . ?
C100 H100 0.9300 . ?
C100 C99 1.382(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.360(5) . ?
C172 H172 0.9300 . ?
C17 H17O 0.9700 . ?
C17 H17P 0.9700 . ?
C17 C16 1.513(5) . ?
C17 C18 1.519(5) . ?
C68 H68 0.9300 . ?
C16 H16L 0.9700 . ?
C16 H16M 0.9700 . ?
C128 H128 0.9300 . ?
C128 C129 1.364(5) . ?
C152 H152 0.9300 . ?
C97 H97 0.9300 . ?
C184 H18C 0.9700 . ?
C184 H18D 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C65 H65 0.9300 . ?
C99 H99 0.9300 . ?
C86 H86 0.9300 . ?
C86 C85 1.380(5) . ?
C49 H49 0.9300 . ?
C188 C189 1.393(9) . ?
C188 C187 1.498(8) . ?
C188 C193 1.376(8) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.509(5) . ?
C175 H17A 0.9700 . ?
C175 H17B 0.9700 . ?
C175 C176 1.512(8) . ?
C157 H15C 0.9700 . ?
C157 H15D 0.9700 . ?
C157 C158 1.526(5) . ?
C157 C156 1.514(5) . ?
C101 C104 1.514(5) . ?
C101 C102 1.552(6) . ?
C101 C103 1.519(6) . ?
C88 H88 0.9300 . ?
C88 C89 1.386(5) . ?
C13 H13L 0.9700 . ?
C13 H13M 0.9700 . ?
C13 C14 1.512(5) . ?
C159 H15E 0.9700 . ?
C159 H15F 0.9700 . ?
C159 C160 1.522(5) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C85 H85 0.9300 . ?
C129 H129 0.9300 . ?
C104 H10A 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
C191 C194 1.536(6) . ?
C191 C190 1.442(7) . ?
C191 C192 1.308(7) . ?
C191 C215 1.495(11) . ?
C191 C214 1.413(15) . ?
C139 H13A 0.9700 . ?
C139 H13B 0.9700 . ?
C139 C140 1.520(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.531(5) . ?
C76 H76C 0.9700 . ?
C76 H76D 0.9700 . ?
C76 H76E 0.9700 . ?
C76 H76F 0.9700 . ?
C76 C75 1.588(7) . ?
C76 C77 1.503(6) . ?
C76 C77B 1.543(11) . ?
C76 C75B 1.354(13) . ?
C201 H201 0.9300 . ?
C201 C200 1.417(12) . ?
C201 C202 1.405(13) . ?
C89 H89 0.9300 . ?
C200 H200 0.9300 . ?
C200 H20C 0.9300 . ?
C200 C217 1.335(18) . ?
C135 H13C 0.9700 . ?
C135 H13D 0.9700 . ?
C135 C136 1.524(5) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C198 H19C 0.9700 . ?
C198 H19D 0.9700 . ?
C158 H15G 0.9600 . ?
C158 H15H 0.9600 . ?
C158 H15I 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.507(6) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.514(5) . ?
C156 H15J 0.9700 . ?
C156 H15K 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.509(6) . ?
C75 H75C 0.9700 . ?
C75 H75D 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74 C73 1.516(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.516(5) . ?
C32 C33 1.518(6) . ?
C140 H14E 0.9700 . ?
C140 H14F 0.9700 . ?
C140 C141 1.522(6) . ?
C119 H11A 0.9700 . ?
C119 H11B 0.9700 . ?
C119 C120 1.533(7) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C202 C203 1.397(11) . ?
C202 C205 1.536(9) . ?
C204 H204 0.9300 . ?
C204 C203 1.385(10) . ?
C14 H14L 0.9600 . ?
C14 H14M 0.9600 . ?
C14 H14N 0.9600 . ?
C162 H16E 0.9600 . ?
C162 H16F 0.9600 . ?
C162 H16G 0.9600 . ?
C162 C161 1.536(6) . ?
C18 H18L 0.9600 . ?
C18 H18M 0.9600 . ?
C18 H18N 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C115 H11C 0.9700 . ?
C115 H11D 0.9700 . ?
C115 C116 1.508(6) . ?
C141 H14G 0.9700 . ?
C141 H14H 0.9700 . ?
C141 C142 1.514(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.465(6) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.529(6) . ?
C37 C38 1.562(8) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 H78D 0.9600 . ?
C78 H78E 0.9600 . ?
C78 H78F 0.9600 . ?
C78 C77 1.506(6) . ?
C78 C77B 1.451(13) . ?
C136 H13E 0.9700 . ?
C136 H13F 0.9700 . ?
C136 C137 1.506(6) . ?
C160 H16H 0.9700 . ?
C160 H16I 0.9700 . ?
C160 C161 1.505(6) . ?
C194 C196 1.542(7) . ?
C194 C197 1.543(7) . ?
C194 C195 1.523(7) . ?
C161 H16J 0.9700 . ?
C161 H16K 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C33 1.507(7) . ?
C179 H17C 0.9700 . ?
C179 H17D 0.9700 . ?
C179 C180 1.506(6) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C206 H20D 0.9600 . ?
C206 H20E 0.9600 . ?
C206 H20F 0.9600 . ?
C206 C205 1.55(2) . ?
C178 H17E 0.9600 . ?
C178 H17F 0.9600 . ?
C178 H17G 0.9600 . ?
C178 H17H 0.9600 . ?
C178 H17I 0.9600 . ?
C178 H17J 0.9600 . ?
C178 C177 1.380(9) . ?
C178 C77C 1.820(12) . ?
C180 H18E 0.9700 . ?
C180 H18F 0.9700 . ?
C180 C181 1.527(8) . ?
C142 H14I 0.9600 . ?
C142 H14J 0.9600 . ?
C142 H14K 0.9600 . ?
C103 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C196 H19E 0.9600 . ?
C196 H19F 0.9600 . ?
C196 H19G 0.9600 . ?
C197 H19H 0.9600 . ?
C197 H19I 0.9600 . ?
C197 H19J 0.9600 . ?
C208 H20G 0.9600 . ?
C208 H20H 0.9600 . ?
C208 H20I 0.9600 . ?
C208 C205 1.522(12) . ?
C181 H18G 0.9700 . ?
C181 H18H 0.9700 . ?
C181 C182 1.504(9) . ?
C116 H11E 0.9700 . ?
C116 H11F 0.9700 . ?
C116 C117 1.468(10) . ?
C77 H77C 0.9700 . ?
C77 H77D 0.9700 . ?
C137 H13G 0.9700 . ?
C137 H13H 0.9700 . ?
C137 C138 1.480(9) . ?
C186 H18O 0.9600 . ?
C186 H18P 0.9600 . ?
C186 H18Q 0.9600 . ?
C120 H12E 0.9700 . ?
C120 H12F 0.9700 . ?
C120 C121 1.471(8) . ?
C195 H19K 0.9600 . ?
C195 H19L 0.9600 . ?
C195 H19M 0.9600 . ?
C138 H13I 0.9600 . ?
C138 H13J 0.9600 . ?
C138 H13K 0.9600 . ?
C203 H203 0.9300 . ?
C185 H18R 0.9600 . ?
C185 H18S 0.9600 . ?
C185 H18T 0.9600 . ?
C117 H11G 0.9700 . ?
C117 H11H 0.9700 . ?
C117 C118 1.558(8) . ?
C189 H189 0.9300 . ?
C189 C190 1.390(8) . ?
C187 H18U 0.9700 . ?
C187 H18V 0.9700 . ?
C176 H17K 0.9700 . ?
C176 H17L 0.9700 . ?
C176 C177 1.530(8) . ?
C190 H190 0.9300 . ?
C192 H192 0.9300 . ?
C192 C193 1.384(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.411(9) . ?
C193 H193 0.9300 . ?
C121 H12G 0.9700 . ?
C121 H12H 0.9700 . ?
C121 C122 1.461(9) . ?
C205 C207 1.537(12) . ?
C177 H17M 0.9700 . ?
C177 H17N 0.9700 . ?
C207 H20J 0.9600 . ?
C207 H20K 0.9600 . ?
C207 H20L 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.456(8) . ?
C118 H11I 0.9600 . ?
C118 H11J 0.9600 . ?
C118 H11K 0.9600 . ?
C182 H18I 0.9600 . ?
C182 H18J 0.9600 . ?
C182 H18K 0.9600 . ?
C122 H12I 0.9600 . ?
C122 H12J 0.9600 . ?
C122 H12K 0.9600 . ?
C211 H21A 0.9700 . ?
C211 H21B 0.9700 . ?
C211 C212 1.508(14) . ?
C210 H21C 0.9600 . ?
C210 H21D 0.9600 . ?
C210 H21E 0.9600 . ?
C209 H20M 0.9600 . ?
C209 H20N 0.9600 . ?
C209 H20O 0.9600 . ?
C216 H216 0.9300 . ?
C216 C215 1.381(15) . ?
C216 C212 1.395(15) . ?
C215 H215 0.9300 . ?
C212 C213 1.376(16) . ?
C214 H214 0.9300 . ?
C214 C213 1.38(2) . ?
C213 H213 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C218 C221 1.515(18) . ?
C218 C219 1.45(2) . ?
C218 C217 1.38(2) . ?
C221 C222 1.53(2) . ?
C221 C224 1.57(2) . ?
C221 C223 1.48(4) . ?
C222 H22A 0.9600 . ?
C222 H22B 0.9600 . ?
C222 H22C 0.9600 . ?
C220 H220 0.9300 . ?
C220 C219 1.39(2) . ?
C219 H219 0.9300 . ?
C217 H217 0.9300 . ?
C224 H22D 0.9600 . ?
C224 H22E 0.9600 . ?
C224 H22F 0.9600 . ?
C76C H76A 0.9700 . ?
C76C H76B 0.9700 . ?
C76C C77C 1.535(17) . ?
C76C C75C 1.515(15) . ?
C77C H77A 0.9700 . ?
C77C H77B 0.9700 . ?
C75C H75A 0.9700 . ?
C75C H75B 0.9700 . ?
O11B C75B 1.420(17) . ?
C77B H77E 0.9700 . ?
C77B H77F 0.9700 . ?
C75B H75E 0.9700 . ?
C75B H75F 0.9700 . ?
C223 H22G 0.9600 . ?
C223 H22H 0.9600 . ?
C223 H22I 0.9600 . ?
F7 P3 2.117(9) . ?
F7 P4 1.413(7) . ?
F8 P3 1.870(9) . ?
F8 P4 1.462(7) . ?
F9 P3 1.453(8) . ?
F9 P4 1.705(7) . ?
F10 P3 1.314(8) . ?
F10 P4 1.844(7) . ?
F12 P3 1.189(8) . ?
F12 P4 1.980(7) . ?
F11 P3 2.231(9) . ?
F11 P4 1.332(7) . ?
P3 P4 1.258(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 P1 F6 89.94(14) . . ?
F1 P1 F2 179.59(17) . . ?
F1 P1 F5 90.90(16) . . ?
F1 P1 F3 90.71(17) . . ?
F6 P1 F2 89.80(13) . . ?
F6 P1 F5 178.49(16) . . ?
F6 P1 F3 89.88(14) . . ?
F2 P1 F3 89.60(15) . . ?
F5 P1 F2 89.37(15) . . ?
F5 P1 F3 88.86(16) . . ?
F4 P1 F1 89.89(17) . . ?
F4 P1 F6 89.51(15) . . ?
F4 P1 F2 89.79(15) . . ?
F4 P1 F5 91.75(17) . . ?
F4 P1 F3 179.14(18) . . ?
F7 P2 F11 73.2(3) . . ?
F8 P2 F7 85.9(4) . . ?
F8 P2 F11 111.4(4) . . ?
F9 P2 F7 158.9(5) . . ?
F9 P2 F8 90.1(4) . . ?
F9 P2 F10 92.2(4) . . ?
F9 P2 F12 108.9(4) . . ?
F9 P2 F11 89.1(4) . . ?
F10 P2 F7 95.0(3) . . ?
F10 P2 F8 170.7(5) . . ?
F10 P2 F12 94.6(4) . . ?
F10 P2 F11 77.6(3) . . ?
F12 P2 F7 90.3(3) . . ?
F12 P2 F8 76.1(4) . . ?
F12 P2 F11 160.8(4) . . ?
P3 P2 F7 123.6(6) . . ?
P3 P2 F8 111.6(6) . . ?
P3 P2 F9 77.0(6) . . ?
P3 P2 F10 60.3(5) . . ?
P3 P2 F12 48.3(5) . . ?
P3 P2 F11 134.6(6) . . ?
P4 P2 F7 54.2(4) . . ?
P4 P2 F8 72.8(5) . . ?
P4 P2 F9 104.9(5) . . ?
P4 P2 F10 115.1(5) . . ?
P4 P2 F12 133.5(6) . . ?
P4 P2 F11 41.8(4) . . ?
P4 P2 P3 175.3(8) . . ?
C124 O24 C123 110.5(2) . . ?
C60 O9 C59 113.8(2) . . ?
C144 O21 C143 114.1(2) . . ?
C5 O2 C15 111.4(2) . . ?
C150 O20 C155 112.4(2) . . ?
C19 O3 C20 111.6(2) . . ?
C80 O12 C79 111.0(2) . . ?
C184 O15 C183 113.1(2) . . ?
C40 O6 C39 113.4(2) . . ?
C164 O18 C163 112.6(2) . . ?
C6 O1 C11 113.4(2) . . ?
C45 O8 C55 114.1(2) . . ?
C149 O19 C159 113.2(2) . . ?
C66 O10 C71 115.5(2) . . ?
C170 O17 C75C 117.3(5) . . ?
C175 O17 C170 117.7(3) . . ?
C46 O7 C51 115.5(3) . . ?
C29 O5 C35 119.6(3) . . ?
C173 O16 C179 118.7(3) . . ?
C130 O22 C135 119.5(3) . . ?
C110 O14 C115 112.0(3) . . ?
C109 O13 C119 116.6(3) . . ?
C133 O23 C139 119.5(3) . . ?
C26 O4 C31 119.9(3) . . ?
C94 N1 C83 105.5(2) . . ?
C82 N1 C94 110.3(2) . . ?
C82 N1 C83 110.8(2) . . ?
C82 N1 C81 108.8(3) . . ?
C81 N1 C94 111.4(2) . . ?
C81 N1 C83 110.1(3) . . ?
C69 O11 C75 116.3(5) . . ?
C198 N2 C187 106.9(3) . . ?
C198 N2 C209 115.5(4) . . ?
C186 N2 C198 113.6(3) . . ?
C186 N2 C187 106.2(3) . . ?
C185 N2 C198 108.6(3) . . ?
C185 N2 C186 111.7(4) . . ?
C185 N2 C187 109.8(3) . . ?
C211 N2 C198 104.8(4) . . ?
C211 N2 C209 107.2(5) . . ?
C210 N2 C198 101.0(5) . . ?
C210 N2 C211 120.4(6) . . ?
C210 N2 C209 108.3(6) . . ?
C43 C42 C41 119.6(3) . . ?
C43 C42 C47 118.3(3) . . ?
C47 C42 C41 122.0(3) . . ?
C2 C3 C4 119.5(3) . . ?
C10 C3 C2 118.2(3) . . ?
C10 C3 C4 122.2(3) . . ?
C3 C2 C1 119.3(3) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 121.5(3) . . ?
C43 C44 C59 120.0(2) . . ?
C45 C44 C43 119.0(2) . . ?
C45 C44 C59 120.9(3) . . ?
C147 C146 C145 119.7(3) . . ?
C151 C146 C145 121.5(3) . . ?
C151 C146 C147 118.8(3) . . ?
O20 C150 C149 117.7(2) . . ?
C145 C150 O20 121.1(2) . . ?
C145 C150 C149 121.2(3) . . ?
O1 C6 C5 117.9(2) . . ?
C1 C6 O1 121.3(3) . . ?
C1 C6 C5 120.7(3) . . ?
C42 C43 C44 119.8(3) . . ?
C50 C43 C42 119.1(3) . . ?
C50 C43 C44 121.0(3) . . ?
O2 C5 C6 117.8(2) . . ?
C4 C5 O2 121.1(2) . . ?
C4 C5 C6 121.1(3) . . ?
C3 C4 C19 120.4(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C19 119.8(3) . . ?
O19 C149 C150 117.7(3) . . ?
C148 C149 O19 121.1(2) . . ?
C148 C149 C150 121.1(3) . . ?
C126 C127 C134 120.5(3) . . ?
C128 C127 C126 117.5(3) . . ?
C128 C127 C134 122.0(3) . . ?
C62 C61 C60 120.1(3) . . ?
C66 C61 C62 118.6(3) . . ?
C66 C61 C60 121.2(3) . . ?
C30 C23 C22 120.4(3) . . ?
C30 C23 C24 122.5(3) . . ?
C24 C23 C22 117.1(3) . . ?
O17 C170 C165 118.3(3) . . ?
O17 C170 C169 122.1(3) . . ?
C165 C170 C169 119.6(3) . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 C27 122.7(3) . . ?
C27 C22 C23 117.0(3) . . ?
C146 C145 C144 120.2(2) . . ?
C150 C145 C146 119.0(2) . . ?
C150 C145 C144 120.6(3) . . ?
O8 C45 C46 117.5(3) . . ?
C44 C45 O8 121.3(3) . . ?
C44 C45 C46 121.3(3) . . ?
C127 C126 C125 120.3(3) . . ?
C131 C126 C127 117.7(3) . . ?
C131 C126 C125 122.0(2) . . ?
C63 C62 C61 120.2(3) . . ?
C67 C62 C61 121.6(3) . . ?
C67 C62 C63 118.2(3) . . ?
C2 C1 C80 120.1(3) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C80 120.4(3) . . ?
C149 C148 C147 119.1(3) . . ?
C149 C148 C163 120.2(3) . . ?
C147 C148 C163 120.5(3) . . ?
C106 C107 C108 119.1(3) . . ?
C114 C107 C106 119.2(3) . . ?
C114 C107 C108 121.7(3) . . ?
C148 C147 C146 119.8(3) . . ?
C154 C147 C146 118.5(3) . . ?
C154 C147 C148 121.7(3) . . ?
C23 C30 C39 120.4(3) . . ?
C29 C30 C23 119.9(3) . . ?
C29 C30 C39 119.4(3) . . ?
C126 C131 H131 119.2 . . ?
C132 C131 C126 121.6(3) . . ?
C132 C131 H131 119.2 . . ?
C127 C134 C143 120.5(3) . . ?
C133 C134 C127 119.4(3) . . ?
C133 C134 C143 120.0(3) . . ?
C168 C167 C166 116.6(3) . . ?
C174 C167 C168 122.3(3) . . ?
C174 C167 C166 121.1(3) . . ?
O21 C144 C145 105.7(2) . . ?
O21 C144 H14A 110.6 . . ?
O21 C144 H14B 110.6 . . ?
C145 C144 H14A 110.6 . . ?
C145 C144 H14B 110.6 . . ?
H14A C144 H14B 108.7 . . ?
C70 C63 C62 119.7(3) . . ?
C64 C63 C62 118.3(3) . . ?
C64 C63 C70 122.0(3) . . ?
C2 C7 H7 119.6 . . ?
C8 C7 C2 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
O9 C60 C61 106.0(2) . . ?
O9 C60 H60A 110.5 . . ?
O9 C60 H60B 110.5 . . ?
C61 C60 H60A 110.5 . . ?
C61 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
C167 C168 H168 118.8 . . ?
C169 C168 C167 122.4(3) . . ?
C169 C168 H168 118.8 . . ?
C96 C95 C94 122.5(3) . . ?
C100 C95 C96 117.9(3) . . ?
C100 C95 C94 119.4(3) . . ?
C170 C165 C166 120.2(3) . . ?
C170 C165 C164 120.0(3) . . ?
C166 C165 C164 119.7(3) . . ?
C43 C50 H50 119.6 . . ?
C49 C50 C43 120.7(3) . . ?
C49 C50 H50 119.6 . . ?
C165 C166 C167 120.7(3) . . ?
C165 C166 C171 123.0(3) . . ?
C171 C166 C167 116.3(3) . . ?
C106 C111 H111 119.2 . . ?
C112 C111 H111 119.2 . . ?
C112 C111 C106 121.6(3) . . ?
C111 C106 C107 117.7(3) . . ?
C111 C106 C105 122.6(3) . . ?
C105 C106 C107 119.7(3) . . ?
C3 C10 H10 119.3 . . ?
C9 C10 C3 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C42 C41 C40 120.1(3) . . ?
C46 C41 C42 119.5(3) . . ?
C46 C41 C40 120.2(3) . . ?
O4 C26 C21 117.5(3) . . ?
O4 C26 C25 122.5(3) . . ?
C21 C26 C25 119.9(3) . . ?
O24 C123 H12A 110.2 . . ?
O24 C123 H12B 110.2 . . ?
O24 C123 C108 107.4(2) . . ?
H12A C123 H12B 108.5 . . ?
C108 C123 H12A 110.2 . . ?
C108 C123 H12B 110.2 . . ?
C170 C169 H169 119.8 . . ?
C168 C169 C170 120.4(3) . . ?
C168 C169 H169 119.8 . . ?
O18 C163 C148 106.8(2) . . ?
O18 C163 H16A 110.4 . . ?
O18 C163 H16B 110.4 . . ?
C148 C163 H16A 110.4 . . ?
C148 C163 H16B 110.4 . . ?
H16A C163 H16B 108.6 . . ?
C106 C105 C184 121.5(3) . . ?
C110 C105 C106 119.6(3) . . ?
C110 C105 C184 118.5(3) . . ?
C167 C174 C183 118.6(3) . . ?
C173 C174 C167 119.8(3) . . ?
C173 C174 C183 121.5(3) . . ?
C147 C154 H154 119.4 . . ?
C153 C154 C147 121.1(3) . . ?
C153 C154 H154 119.4 . . ?
O23 C133 C134 116.2(3) . . ?
O23 C133 C132 123.0(3) . . ?
C134 C133 C132 120.7(3) . . ?
O21 C143 C134 106.1(2) . . ?
O21 C143 H14C 110.5 . . ?
O21 C143 H14D 110.5 . . ?
C134 C143 H14C 110.5 . . ?
C134 C143 H14D 110.5 . . ?
H14C C143 H14D 108.7 . . ?
C126 C125 C124 119.6(3) . . ?
C130 C125 C126 119.4(3) . . ?
C130 C125 C124 120.8(3) . . ?
C22 C21 C20 119.9(3) . . ?
C26 C21 C22 120.1(3) . . ?
C26 C21 C20 120.0(3) . . ?
C146 C151 H151 119.7 . . ?
C152 C151 C146 120.5(3) . . ?
C152 C151 H151 119.7 . . ?
O10 C66 C65 118.6(3) . . ?
C61 C66 O10 119.7(3) . . ?
C61 C66 C65 121.7(3) . . ?
C62 C67 H67 119.3 . . ?
C68 C67 C62 121.4(3) . . ?
C68 C67 H67 119.3 . . ?
O24 C124 C125 107.0(2) . . ?
O24 C124 H12C 110.3 . . ?
O24 C124 H12D 110.3 . . ?
C125 C124 H12C 110.3 . . ?
C125 C124 H12D 110.3 . . ?
H12C C124 H12D 108.6 . . ?
O9 C59 C44 105.7(2) . . ?
O9 C59 H59A 110.6 . . ?
O9 C59 H59B 110.6 . . ?
C44 C59 H59A 110.6 . . ?
C44 C59 H59B 110.6 . . ?
H59A C59 H59B 108.7 . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 H24 118.9 . . ?
O3 C19 C4 107.0(2) . . ?
O3 C19 H19A 110.3 . . ?
O3 C19 H19B 110.3 . . ?
C4 C19 H19A 110.3 . . ?
C4 C19 H19B 110.3 . . ?
H19A C19 H19B 108.6 . . ?
C42 C47 H47 119.6 . . ?
C48 C47 C42 120.9(3) . . ?
C48 C47 H47 119.6 . . ?
C131 C132 C133 120.0(3) . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
O12 C80 C1 105.6(2) . . ?
O12 C80 H80A 110.6 . . ?
O12 C80 H80B 110.6 . . ?
C1 C80 H80A 110.6 . . ?
C1 C80 H80B 110.6 . . ?
H80A C80 H80B 108.7 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C8 C9 H9 120.0 . . ?
C107 C114 H114 119.4 . . ?
C113 C114 C107 121.2(3) . . ?
C113 C114 H114 119.4 . . ?
O5 C29 C30 116.6(3) . . ?
O5 C29 C28 123.4(3) . . ?
C30 C29 C28 120.0(3) . . ?
C86 C87 C90 120.7(3) . . ?
C86 C87 C88 116.8(3) . . ?
C88 C87 C90 122.4(3) . . ?
C97 C98 C101 121.9(3) . . ?
C99 C98 C97 116.3(3) . . ?
C99 C98 C101 121.7(3) . . ?
C85 C84 C83 120.2(3) . . ?
C85 C84 C89 117.6(3) . . ?
C89 C84 C83 122.0(3) . . ?
O20 C155 H15A 110.2 . . ?
O20 C155 H15B 110.2 . . ?
O20 C155 C156 107.7(3) . . ?
H15A C155 H15B 108.5 . . ?
C156 C155 H15A 110.2 . . ?
C156 C155 H15B 110.2 . . ?
O7 C46 C45 118.4(3) . . ?
C41 C46 O7 120.7(3) . . ?
C41 C46 C45 120.7(3) . . ?
O11 C69 C70 112.0(4) . . ?
O11 C69 C68 126.7(4) . . ?
C70 C69 C68 121.3(3) . . ?
C70 C69 O11B 127.6(6) . . ?
C68 C69 O11B 109.4(6) . . ?
C111 C112 H112 119.9 . . ?
C111 C112 C113 120.2(3) . . ?
C113 C112 H112 119.9 . . ?
C107 C108 C123 120.3(3) . . ?
C109 C108 C107 119.8(3) . . ?
C109 C108 C123 119.9(3) . . ?
C95 C96 H96 119.7 . . ?
C95 C96 C97 120.5(3) . . ?
C97 C96 H96 119.7 . . ?
O15 C183 C174 107.5(2) . . ?
O15 C183 H18A 110.2 . . ?
O15 C183 H18B 110.2 . . ?
C174 C183 H18A 110.2 . . ?
C174 C183 H18B 110.2 . . ?
H18A C183 H18B 108.5 . . ?
O6 C39 C30 105.6(2) . . ?
O6 C39 H39A 110.6 . . ?
O6 C39 H39B 110.6 . . ?
C30 C39 H39A 110.6 . . ?
C30 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?
C22 C27 H27 118.9 . . ?
C28 C27 C22 122.2(3) . . ?
C28 C27 H27 118.9 . . ?
O12 C79 H79A 110.7 . . ?
O12 C79 H79B 110.7 . . ?
O12 C79 C70 105.4(2) . . ?
H79A C79 H79B 108.8 . . ?
C70 C79 H79A 110.7 . . ?
C70 C79 H79B 110.7 . . ?
C166 C171 H171 118.8 . . ?
C172 C171 C166 122.3(3) . . ?
C172 C171 H171 118.8 . . ?
O16 C173 C174 118.1(3) . . ?
O16 C173 C172 122.1(3) . . ?
C174 C173 C172 119.9(3) . . ?
C154 C153 H153 119.7 . . ?
C154 C153 C152 120.6(3) . . ?
C152 C153 H153 119.7 . . ?
O13 C109 C110 118.9(3) . . ?
C108 C109 O13 119.4(3) . . ?
C108 C109 C110 121.3(3) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
H12L C12 H12M 107.7 . . ?
C11 C12 H12L 108.9 . . ?
C11 C12 H12M 108.9 . . ?
C11 C12 C13 113.3(3) . . ?
C13 C12 H12L 108.9 . . ?
C13 C12 H12M 108.9 . . ?
O18 C164 C165 106.2(2) . . ?
O18 C164 H16C 110.5 . . ?
O18 C164 H16D 110.5 . . ?
C165 C164 H16C 110.5 . . ?
C165 C164 H16D 110.5 . . ?
H16C C164 H16D 108.7 . . ?
C200 C199 C198 119.6(4) . . ?
C200 C199 C220 103.6(7) . . ?
C204 C199 C200 125.3(4) . . ?
C204 C199 C198 113.9(4) . . ?
C220 C199 C198 136.6(7) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N1 C94 H94A 108.3 . . ?
N1 C94 H94B 108.3 . . ?
C95 C94 N1 116.0(2) . . ?
C95 C94 H94A 108.3 . . ?
C95 C94 H94B 108.3 . . ?
H94A C94 H94B 107.4 . . ?
O1 C11 C12 112.0(2) . . ?
O1 C11 H11L 109.2 . . ?
O1 C11 H11M 109.2 . . ?
C12 C11 H11L 109.2 . . ?
C12 C11 H11M 109.2 . . ?
H11L C11 H11M 107.9 . . ?
O8 C55 H55A 110.2 . . ?
O8 C55 H55B 110.2 . . ?
O8 C55 C56 107.7(3) . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.2 . . ?
C56 C55 H55B 110.2 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
O3 C20 C21 106.9(2) . . ?
O3 C20 H20A 110.3 . . ?
O3 C20 H20B 110.3 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
O22 C130 C129 122.4(3) . . ?
C125 C130 O22 117.0(3) . . ?
C125 C130 C129 120.6(3) . . ?
C114 C113 C112 120.1(3) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
O2 C15 H15L 109.9 . . ?
O2 C15 H15M 109.9 . . ?
O2 C15 C16 108.9(2) . . ?
H15L C15 H15M 108.3 . . ?
C16 C15 H15L 109.9 . . ?
C16 C15 H15M 109.9 . . ?
O6 C40 C41 107.3(2) . . ?
O6 C40 H40A 110.2 . . ?
O6 C40 H40B 110.2 . . ?
C41 C40 H40A 110.2 . . ?
C41 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C87 C90 C93 112.5(3) . . ?
C91 C90 C87 110.3(3) . . ?
C91 C90 C93 107.8(3) . . ?
C92 C90 C87 108.5(3) . . ?
C92 C90 C91 110.2(3) . . ?
C92 C90 C93 107.5(4) . . ?
O14 C110 C105 120.0(3) . . ?
O14 C110 C109 119.4(3) . . ?
C105 C110 C109 120.6(3) . . ?
C63 C70 C79 121.3(3) . . ?
C69 C70 C63 119.5(3) . . ?
C69 C70 C79 118.9(3) . . ?
C95 C100 H100 119.5 . . ?
C99 C100 C95 121.1(3) . . ?
C99 C100 H100 119.5 . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.2(3) . . ?
C65 C64 H64 119.4 . . ?
C171 C172 C173 120.4(3) . . ?
C171 C172 H172 119.8 . . ?
C173 C172 H172 119.8 . . ?
H17O C17 H17P 107.7 . . ?
C16 C17 H17O 108.8 . . ?
C16 C17 H17P 108.8 . . ?
C16 C17 C18 113.9(3) . . ?
C18 C17 H17O 108.8 . . ?
C18 C17 H17P 108.8 . . ?
C67 C68 C69 119.9(3) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C15 C16 C17 113.9(3) . . ?
C15 C16 H16L 108.8 . . ?
C15 C16 H16M 108.8 . . ?
C17 C16 H16L 108.8 . . ?
C17 C16 H16M 108.8 . . ?
H16L C16 H16M 107.7 . . ?
C127 C128 H128 119.0 . . ?
C129 C128 C127 122.0(3) . . ?
C129 C128 H128 119.0 . . ?
C151 C152 C153 120.4(3) . . ?
C151 C152 H152 119.8 . . ?
C153 C152 H152 119.8 . . ?
C98 C97 H97 119.0 . . ?
C96 C97 C98 122.1(3) . . ?
C96 C97 H97 119.0 . . ?
O15 C184 C105 106.2(2) . . ?
O15 C184 H18C 110.5 . . ?
O15 C184 H18D 110.5 . . ?
C105 C184 H18C 110.5 . . ?
C105 C184 H18D 110.5 . . ?
H18C C184 H18D 108.7 . . ?
N1 C83 H83A 108.5 . . ?
N1 C83 H83B 108.5 . . ?
C84 C83 N1 115.2(2) . . ?
C84 C83 H83A 108.5 . . ?
C84 C83 H83B 108.5 . . ?
H83A C83 H83B 107.5 . . ?
N1 C82 H82A 109.5 . . ?
N1 C82 H82B 109.5 . . ?
N1 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0(3) . . ?
C64 C65 H65 120.0 . . ?
C98 C99 H99 118.9 . . ?
C100 C99 C98 122.1(3) . . ?
C100 C99 H99 118.9 . . ?
C87 C86 H86 119.1 . . ?
C85 C86 C87 121.8(3) . . ?
C85 C86 H86 119.1 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C189 C188 C187 121.9(6) . . ?
C193 C188 C189 117.9(5) . . ?
C193 C188 C187 120.0(6) . . ?
O10 C71 H71A 110.2 . . ?
O10 C71 H71B 110.2 . . ?
O10 C71 C72 107.3(3) . . ?
H71A C71 H71B 108.5 . . ?
C72 C71 H71A 110.3 . . ?
C72 C71 H71B 110.2 . . ?
O17 C175 H17A 110.1 . . ?
O17 C175 H17B 110.1 . . ?
O17 C175 C176 108.0(4) . . ?
H17A C175 H17B 108.4 . . ?
C176 C175 H17A 110.1 . . ?
C176 C175 H17B 110.1 . . ?
H15C C157 H15D 107.6 . . ?
C158 C157 H15C 108.7 . . ?
C158 C157 H15D 108.7 . . ?
C156 C157 H15C 108.7 . . ?
C156 C157 H15D 108.7 . . ?
C156 C157 C158 114.1(3) . . ?
C98 C101 C102 111.7(3) . . ?
C104 C101 C98 112.0(3) . . ?
C104 C101 C102 106.6(3) . . ?
C104 C101 C103 110.2(4) . . ?
C103 C101 C98 109.3(3) . . ?
C103 C101 C102 106.8(4) . . ?
C87 C88 H88 119.2 . . ?
C89 C88 C87 121.5(3) . . ?
C89 C88 H88 119.2 . . ?
C12 C13 H13L 109.2 . . ?
C12 C13 H13M 109.2 . . ?
H13L C13 H13M 107.9 . . ?
C14 C13 C12 112.2(3) . . ?
C14 C13 H13L 109.2 . . ?
C14 C13 H13M 109.2 . . ?
O19 C159 H15E 109.5 . . ?
O19 C159 H15F 109.5 . . ?
O19 C159 C160 110.7(3) . . ?
H15E C159 H15F 108.1 . . ?
C160 C159 H15E 109.5 . . ?
C160 C159 H15F 109.5 . . ?
N1 C81 H81A 109.5 . . ?
N1 C81 H81B 109.5 . . ?
N1 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C85 H85 119.4 . . ?
C86 C85 C84 121.2(3) . . ?
C86 C85 H85 119.4 . . ?
C130 C129 H129 119.9 . . ?
C128 C129 C130 120.1(3) . . ?
C128 C129 H129 119.9 . . ?
C101 C104 H10A 109.5 . . ?
C101 C104 H10B 109.5 . . ?
C101 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C190 C191 C194 118.3(4) . . ?
C192 C191 C194 122.8(4) . . ?
C192 C191 C190 118.8(5) . . ?
C215 C191 C194 116.7(5) . . ?
C214 C191 C194 132.2(6) . . ?
C214 C191 C215 108.3(7) . . ?
O23 C139 H13A 110.5 . . ?
O23 C139 H13B 110.5 . . ?
O23 C139 C140 106.1(3) . . ?
H13A C139 H13B 108.7 . . ?
C140 C139 H13A 110.5 . . ?
C140 C139 H13B 110.5 . . ?
C55 C56 H56A 108.7 . . ?
C55 C56 H56B 108.7 . . ?
C55 C56 C57 114.3(3) . . ?
H56A C56 H56B 107.6 . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
H76C C76 H76D 108.2 . . ?
H76E C76 H76F 106.6 . . ?
C75 C76 H76C 109.7 . . ?
C75 C76 H76D 109.7 . . ?
C77 C76 H76C 109.7 . . ?
C77 C76 H76D 109.7 . . ?
C77 C76 C75 109.9(3) . . ?
C77B C76 H76E 106.6 . . ?
C77B C76 H76F 106.6 . . ?
C75B C76 H76E 106.6 . . ?
C75B C76 H76F 106.6 . . ?
C75B C76 C77B 122.9(8) . . ?
C200 C201 H201 118.4 . . ?
C202 C201 H201 118.4 . . ?
C202 C201 C200 123.1(7) . . ?
C84 C89 C88 121.0(3) . . ?
C84 C89 H89 119.5 . . ?
C88 C89 H89 119.5 . . ?
C199 C200 C201 114.3(5) . . ?
C199 C200 H200 122.9 . . ?
C199 C200 H20C 111.4 . . ?
C201 C200 H200 122.9 . . ?
C217 C200 C199 137.2(8) . . ?
C217 C200 H20C 111.4 . . ?
O22 C135 H13C 110.1 . . ?
O22 C135 H13D 110.1 . . ?
O22 C135 C136 107.8(3) . . ?
H13C C135 H13D 108.5 . . ?
C136 C135 H13C 110.1 . . ?
C136 C135 H13D 110.1 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N2 C198 H19C 108.2 . . ?
N2 C198 H19D 108.2 . . ?
C199 C198 N2 116.5(3) . . ?
C199 C198 H19C 108.2 . . ?
C199 C198 H19D 108.2 . . ?
H19C C198 H19D 107.3 . . ?
C157 C158 H15G 109.5 . . ?
C157 C158 H15H 109.5 . . ?
C157 C158 H15I 109.5 . . ?
H15G C158 H15H 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
O5 C35 H35A 110.3 . . ?
O5 C35 H35B 110.3 . . ?
O5 C35 C36 107.2(3) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
C71 C72 H72A 108.7 . . ?
C71 C72 H72B 108.7 . . ?
C71 C72 C73 114.1(3) . . ?
H72A C72 H72B 107.6 . . ?
C73 C72 H72A 108.7 . . ?
C73 C72 H72B 108.7 . . ?
C155 C156 H15J 108.6 . . ?
C155 C156 H15K 108.6 . . ?
C157 C156 C155 114.6(3) . . ?
C157 C156 H15J 108.6 . . ?
C157 C156 H15K 108.6 . . ?
H15J C156 H15K 107.6 . . ?
C56 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 C56 113.7(3) . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
O11 C75 C76 106.0(4) . . ?
O11 C75 H75C 110.5 . . ?
O11 C75 H75D 110.5 . . ?
C76 C75 H75C 110.5 . . ?
C76 C75 H75D 110.5 . . ?
H75C C75 H75D 108.7 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H32A C32 H32B 107.7 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C31 C32 C33 113.6(3) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C139 C140 H14E 109.2 . . ?
C139 C140 H14F 109.2 . . ?
C139 C140 C141 111.9(3) . . ?
H14E C140 H14F 107.9 . . ?
C141 C140 H14E 109.2 . . ?
C141 C140 H14F 109.2 . . ?
O13 C119 H11A 110.0 . . ?
O13 C119 H11B 110.0 . . ?
O13 C119 C120 108.5(4) . . ?
H11A C119 H11B 108.4 . . ?
C120 C119 H11A 110.0 . . ?
C120 C119 H11B 110.0 . . ?
C72 C73 C74 113.7(3) . . ?
C72 C73 H73A 108.8 . . ?
C72 C73 H73B 108.8 . . ?
C74 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C201 C202 C205 119.5(10) . . ?
C203 C202 C201 116.7(6) . . ?
C203 C202 C205 123.9(9) . . ?
C199 C204 H204 121.2 . . ?
C199 C204 C203 117.7(6) . . ?
C203 C204 H204 121.2 . . ?
C13 C14 H14L 109.5 . . ?
C13 C14 H14M 109.5 . . ?
C13 C14 H14N 109.5 . . ?
H14L C14 H14M 109.5 . . ?
H14L C14 H14N 109.5 . . ?
H14M C14 H14N 109.5 . . ?
H16E C162 H16F 109.5 . . ?
H16E C162 H16G 109.5 . . ?
H16F C162 H16G 109.5 . . ?
C161 C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
C161 C162 H16G 109.5 . . ?
C17 C18 H18L 109.5 . . ?
C17 C18 H18M 109.5 . . ?
C17 C18 H18N 109.5 . . ?
H18L C18 H18M 109.5 . . ?
H18L C18 H18N 109.5 . . ?
H18M C18 H18N 109.5 . . ?
O4 C31 C32 108.1(3) . . ?
O4 C31 H31A 110.1 . . ?
O4 C31 H31B 110.1 . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
O14 C115 H11C 109.8 . . ?
O14 C115 H11D 109.8 . . ?
O14 C115 C116 109.2(4) . . ?
H11C C115 H11D 108.3 . . ?
C116 C115 H11C 109.8 . . ?
C116 C115 H11D 109.8 . . ?
C140 C141 H14G 108.9 . . ?
C140 C141 H14H 108.9 . . ?
H14G C141 H14H 107.7 . . ?
C142 C141 C140 113.5(4) . . ?
C142 C141 H14G 108.9 . . ?
C142 C141 H14H 108.9 . . ?
O7 C51 H51A 109.5 . . ?
O7 C51 H51B 109.5 . . ?
O7 C51 C52 110.9(4) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
H37A C37 H37B 107.9 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C36 C37 C38 111.8(5) . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C35 C36 C37 112.8(4) . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H78D C78 H78E 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
C77B C78 H78D 109.5 . . ?
C77B C78 H78E 109.5 . . ?
C77B C78 H78F 109.5 . . ?
C135 C136 H13E 108.0 . . ?
C135 C136 H13F 108.0 . . ?
H13E C136 H13F 107.3 . . ?
C137 C136 C135 117.1(4) . . ?
C137 C136 H13E 108.0 . . ?
C137 C136 H13F 108.0 . . ?
C159 C160 H16H 108.8 . . ?
C159 C160 H16I 108.8 . . ?
H16H C160 H16I 107.7 . . ?
C161 C160 C159 113.9(3) . . ?
C161 C160 H16H 108.8 . . ?
C161 C160 H16I 108.8 . . ?
C191 C194 C196 111.4(4) . . ?
C191 C194 C197 107.8(4) . . ?
C196 C194 C197 107.1(5) . . ?
C195 C194 C191 113.2(4) . . ?
C195 C194 C196 106.5(5) . . ?
C195 C194 C197 110.7(5) . . ?
C162 C161 H16J 109.3 . . ?
C162 C161 H16K 109.3 . . ?
C160 C161 C162 111.6(3) . . ?
C160 C161 H16J 109.3 . . ?
C160 C161 H16K 109.3 . . ?
H16J C161 H16K 108.0 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
O16 C179 H17C 110.0 . . ?
O16 C179 H17D 110.0 . . ?
O16 C179 C180 108.3(4) . . ?
H17C C179 H17D 108.4 . . ?
C180 C179 H17C 110.0 . . ?
C180 C179 H17D 110.0 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 C32 113.4(4) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H20D C206 H20E 109.5 . . ?
H20D C206 H20F 109.5 . . ?
H20E C206 H20F 109.5 . . ?
C205 C206 H20D 109.5 . . ?
C205 C206 H20E 109.5 . . ?
C205 C206 H20F 109.5 . . ?
H17E C178 H17F 109.5 . . ?
H17E C178 H17G 109.5 . . ?
H17F C178 H17G 109.5 . . ?
H17H C178 H17I 109.5 . . ?
H17H C178 H17J 109.5 . . ?
H17I C178 H17J 109.5 . . ?
C177 C178 H17E 109.5 . . ?
C177 C178 H17F 109.5 . . ?
C177 C178 H17G 109.5 . . ?
C77C C178 H17H 109.5 . . ?
C77C C178 H17I 109.5 . . ?
C77C C178 H17J 109.5 . . ?
C179 C180 H18E 108.5 . . ?
C179 C180 H18F 108.5 . . ?
C179 C180 C181 115.2(4) . . ?
H18E C180 H18F 107.5 . . ?
C181 C180 H18E 108.5 . . ?
C181 C180 H18F 108.5 . . ?
C141 C142 H14I 109.5 . . ?
C141 C142 H14J 109.5 . . ?
C141 C142 H14K 109.5 . . ?
H14I C142 H14J 109.5 . . ?
H14I C142 H14K 109.5 . . ?
H14J C142 H14K 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C194 C196 H19E 109.5 . . ?
C194 C196 H19F 109.5 . . ?
C194 C196 H19G 109.5 . . ?
H19E C196 H19F 109.5 . . ?
H19E C196 H19G 109.5 . . ?
H19F C196 H19G 109.5 . . ?
C194 C197 H19H 109.5 . . ?
C194 C197 H19I 109.5 . . ?
C194 C197 H19J 109.5 . . ?
H19H C197 H19I 109.5 . . ?
H19H C197 H19J 109.5 . . ?
H19I C197 H19J 109.5 . . ?
H20G C208 H20H 109.5 . . ?
H20G C208 H20I 109.5 . . ?
H20H C208 H20I 109.5 . . ?
C205 C208 H20G 109.5 . . ?
C205 C208 H20H 109.5 . . ?
C205 C208 H20I 109.5 . . ?
C180 C181 H18G 108.7 . . ?
C180 C181 H18H 108.7 . . ?
H18G C181 H18H 107.6 . . ?
C182 C181 C180 114.1(6) . . ?
C182 C181 H18G 108.7 . . ?
C182 C181 H18H 108.7 . . ?
C115 C116 H11E 108.4 . . ?
C115 C116 H11F 108.4 . . ?
H11E C116 H11F 107.4 . . ?
C117 C116 C115 115.7(5) . . ?
C117 C116 H11E 108.4 . . ?
C117 C116 H11F 108.4 . . ?
C76 C77 C78 114.4(4) . . ?
C76 C77 H77C 108.7 . . ?
C76 C77 H77D 108.7 . . ?
C78 C77 H77C 108.7 . . ?
C78 C77 H77D 108.7 . . ?
H77C C77 H77D 107.6 . . ?
C136 C137 H13G 108.8 . . ?
C136 C137 H13H 108.8 . . ?
H13G C137 H13H 107.6 . . ?
C138 C137 C136 114.0(5) . . ?
C138 C137 H13G 108.8 . . ?
C138 C137 H13H 108.8 . . ?
N2 C186 H18O 109.5 . . ?
N2 C186 H18P 109.5 . . ?
N2 C186 H18Q 109.5 . . ?
H18O C186 H18P 109.5 . . ?
H18O C186 H18Q 109.5 . . ?
H18P C186 H18Q 109.5 . . ?
C119 C120 H12E 107.9 . . ?
C119 C120 H12F 107.9 . . ?
H12E C120 H12F 107.2 . . ?
C121 C120 C119 117.8(5) . . ?
C121 C120 H12E 107.9 . . ?
C121 C120 H12F 107.9 . . ?
C194 C195 H19K 109.5 . . ?
C194 C195 H19L 109.5 . . ?
C194 C195 H19M 109.5 . . ?
H19K C195 H19L 109.5 . . ?
H19K C195 H19M 109.5 . . ?
H19L C195 H19M 109.5 . . ?
C137 C138 H13I 109.5 . . ?
C137 C138 H13J 109.5 . . ?
C137 C138 H13K 109.5 . . ?
H13I C138 H13J 109.5 . . ?
H13I C138 H13K 109.5 . . ?
H13J C138 H13K 109.5 . . ?
C202 C203 H203 118.9 . . ?
C204 C203 C202 122.2(6) . . ?
C204 C203 H203 118.9 . . ?
N2 C185 H18R 109.5 . . ?
N2 C185 H18S 109.5 . . ?
N2 C185 H18T 109.5 . . ?
H18R C185 H18S 109.5 . . ?
H18R C185 H18T 109.5 . . ?
H18S C185 H18T 109.5 . . ?
C116 C117 H11G 109.9 . . ?
C116 C117 H11H 109.9 . . ?
C116 C117 C118 109.0(6) . . ?
H11G C117 H11H 108.3 . . ?
C118 C117 H11G 109.9 . . ?
C118 C117 H11H 109.9 . . ?
C188 C189 H189 119.8 . . ?
C190 C189 C188 120.5(5) . . ?
C190 C189 H189 119.8 . . ?
N2 C187 H18U 108.3 . . ?
N2 C187 H18V 108.3 . . ?
C188 C187 N2 115.9(4) . . ?
C188 C187 H18U 108.3 . . ?
C188 C187 H18V 108.3 . . ?
H18U C187 H18V 107.4 . . ?
C175 C176 H17K 109.0 . . ?
C175 C176 H17L 109.0 . . ?
C175 C176 C177 112.9(5) . . ?
H17K C176 H17L 107.8 . . ?
C177 C176 H17K 109.0 . . ?
C177 C176 H17L 109.0 . . ?
C191 C190 H190 120.4 . . ?
C189 C190 C191 119.2(5) . . ?
C189 C190 H190 120.4 . . ?
C191 C192 H192 118.9 . . ?
C191 C192 C193 122.2(5) . . ?
C193 C192 H192 118.9 . . ?
C51 C52 H52A 106.6 . . ?
C51 C52 H52B 106.6 . . ?
H52A C52 H52B 106.5 . . ?
C53 C52 C51 123.1(6) . . ?
C53 C52 H52A 106.6 . . ?
C53 C52 H52B 106.6 . . ?
C188 C193 C192 121.4(5) . . ?
C188 C193 H193 119.3 . . ?
C192 C193 H193 119.3 . . ?
C120 C121 H12G 108.7 . . ?
C120 C121 H12H 108.7 . . ?
H12G C121 H12H 107.6 . . ?
C122 C121 C120 114.0(7) . . ?
C122 C121 H12G 108.7 . . ?
C122 C121 H12H 108.7 . . ?
C202 C205 C206 110.6(10) . . ?
C202 C205 C207 110.9(7) . . ?
C208 C205 C202 111.1(7) . . ?
C208 C205 C206 107.8(10) . . ?
C208 C205 C207 108.9(8) . . ?
C207 C205 C206 107.4(9) . . ?
C178 C177 C176 110.5(5) . . ?
C178 C177 H17M 109.6 . . ?
C178 C177 H17N 109.6 . . ?
C176 C177 H17M 109.6 . . ?
C176 C177 H17N 109.6 . . ?
H17M C177 H17N 108.1 . . ?
C205 C207 H20J 109.5 . . ?
C205 C207 H20K 109.5 . . ?
C205 C207 H20L 109.5 . . ?
H20J C207 H20K 109.5 . . ?
H20J C207 H20L 109.5 . . ?
H20K C207 H20L 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C52 C53 H53A 106.7 . . ?
C52 C53 H53B 106.7 . . ?
C52 C53 C54 122.7(6) . . ?
H53A C53 H53B 106.6 . . ?
C54 C53 H53A 106.7 . . ?
C54 C53 H53B 106.7 . . ?
C117 C118 H11I 109.5 . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
H11I C118 H11J 109.5 . . ?
H11I C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C181 C182 H18I 109.5 . . ?
C181 C182 H18J 109.5 . . ?
C181 C182 H18K 109.5 . . ?
H18I C182 H18J 109.5 . . ?
H18I C182 H18K 109.5 . . ?
H18J C182 H18K 109.5 . . ?
C121 C122 H12I 109.5 . . ?
C121 C122 H12J 109.5 . . ?
C121 C122 H12K 109.5 . . ?
H12I C122 H12J 109.5 . . ?
H12I C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
N2 C211 H21A 108.7 . . ?
N2 C211 H21B 108.7 . . ?
N2 C211 C212 114.1(7) . . ?
H21A C211 H21B 107.6 . . ?
C212 C211 H21A 108.7 . . ?
C212 C211 H21B 108.7 . . ?
N2 C210 H21C 109.5 . . ?
N2 C210 H21D 109.5 . . ?
N2 C210 H21E 109.5 . . ?
H21C C210 H21D 109.5 . . ?
H21C C210 H21E 109.5 . . ?
H21D C210 H21E 109.5 . . ?
N2 C209 H20M 109.5 . . ?
N2 C209 H20N 109.5 . . ?
N2 C209 H20O 109.5 . . ?
H20M C209 H20N 109.5 . . ?
H20M C209 H20O 109.5 . . ?
H20N C209 H20O 109.5 . . ?
C215 C216 H216 119.3 . . ?
C215 C216 C212 121.3(9) . . ?
C212 C216 H216 119.3 . . ?
C191 C215 H215 118.1 . . ?
C216 C215 C191 123.8(9) . . ?
C216 C215 H215 118.1 . . ?
C216 C212 C211 121.8(10) . . ?
C213 C212 C211 120.9(10) . . ?
C213 C212 C216 117.0(10) . . ?
C191 C214 H214 116.7 . . ?
C213 C214 C191 126.6(10) . . ?
C213 C214 H214 116.7 . . ?
C212 C213 C214 121.4(12) . . ?
C212 C213 H213 119.3 . . ?
C214 C213 H213 119.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C219 C218 C221 120.4(14) . . ?
C217 C218 C221 123.7(15) . . ?
C217 C218 C219 116.0(12) . . ?
C218 C221 C222 113.2(12) . . ?
C218 C221 C224 108.8(13) . . ?
C222 C221 C224 108.0(13) . . ?
C223 C221 C218 106.8(17) . . ?
C223 C221 C222 109.4(17) . . ?
C223 C221 C224 110.6(18) . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C199 C220 H220 118.2 . . ?
C219 C220 C199 123.6(10) . . ?
C219 C220 H220 118.2 . . ?
C218 C219 H219 118.9 . . ?
C220 C219 C218 122.2(11) . . ?
C220 C219 H219 118.9 . . ?
C200 C217 C218 115.4(12) . . ?
C200 C217 H217 122.3 . . ?
C218 C217 H217 122.3 . . ?
C221 C224 H22D 109.5 . . ?
C221 C224 H22E 109.5 . . ?
C221 C224 H22F 109.5 . . ?
H22D C224 H22E 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
H76A C76C H76B 107.7 . . ?
C77C C76C H76A 108.9 . . ?
C77C C76C H76B 108.9 . . ?
C75C C76C H76A 108.9 . . ?
C75C C76C H76B 108.9 . . ?
C75C C76C C77C 113.5(10) . . ?
C178 C77C H77A 109.1 . . ?
C178 C77C H77B 109.1 . . ?
C76C C77C C178 112.7(7) . . ?
C76C C77C H77A 109.1 . . ?
C76C C77C H77B 109.1 . . ?
H77A C77C H77B 107.8 . . ?
O17 C75C H75A 110.1 . . ?
O17 C75C H75B 110.1 . . ?
C76C C75C O17 108.1(8) . . ?
C76C C75C H75A 110.1 . . ?
C76C C75C H75B 110.1 . . ?
H75A C75C H75B 108.4 . . ?
C75B O11B C69 113.4(9) . . ?
C76 C77B H77E 108.5 . . ?
C76 C77B H77F 108.5 . . ?
C78 C77B C76 115.3(7) . . ?
C78 C77B H77E 108.5 . . ?
C78 C77B H77F 108.5 . . ?
H77E C77B H77F 107.5 . . ?
C76 C75B O11B 106.7(9) . . ?
C76 C75B H75E 110.4 . . ?
C76 C75B H75F 110.4 . . ?
O11B C75B H75E 110.4 . . ?
O11B C75B H75F 110.4 . . ?
H75E C75B H75F 108.6 . . ?
C221 C223 H22G 109.5 . . ?
C221 C223 H22H 109.5 . . ?
C221 C223 H22I 109.5 . . ?
H22G C223 H22H 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
P2 F7 P3 15.08(17) . . ?
P4 F7 P2 20.03(15) . . ?
P4 F7 P3 35.1(2) . . ?
P2 F8 P3 19.20(19) . . ?
P4 F8 P2 22.98(16) . . ?
P4 F8 P3 42.2(3) . . ?
P2 F9 P3 26.3(2) . . ?
P2 F9 P4 19.79(17) . . ?
P3 F9 P4 46.1(3) . . ?
P2 F10 P4 17.06(16) . . ?
P3 F10 P2 25.9(3) . . ?
P3 F10 P4 43.0(4) . . ?
P2 F12 P4 12.63(17) . . ?
P3 F12 P2 24.6(3) . . ?
P3 F12 P4 37.2(4) . . ?
P2 F11 P3 12.19(17) . . ?
P4 F11 P2 17.39(17) . . ?
P4 F11 P3 29.6(2) . . ?
P2 P3 F7 41.3(5) . . ?
P2 P3 F8 49.2(5) . . ?
P2 P3 F9 76.6(6) . . ?
P2 P3 F10 93.8(7) . . ?
P2 P3 F12 107.1(7) . . ?
P2 P3 F11 33.2(5) . . ?
P2 P3 P4 2.2(4) . . ?
F7 P3 F11 55.4(3) . . ?
F8 P3 F7 66.1(3) . . ?
F8 P3 F11 81.0(4) . . ?
F9 P3 F7 117.8(5) . . ?
F9 P3 F8 77.4(4) . . ?
F9 P3 F11 71.0(4) . . ?
F10 P3 F7 83.1(4) . . ?
F10 P3 F8 142.7(6) . . ?
F10 P3 F9 100.8(5) . . ?
F10 P3 F11 63.8(4) . . ?
F12 P3 F7 81.5(5) . . ?
F12 P3 F8 71.8(4) . . ?
F12 P3 F9 132.3(6) . . ?
F12 P3 F10 125.7(6) . . ?
F12 P3 F11 135.7(6) . . ?
F12 P3 P4 108.0(6) . . ?
P4 P3 F7 40.2(3) . . ?
P4 P3 F8 51.3(3) . . ?
P4 P3 F9 77.6(4) . . ?
P4 P3 F10 91.6(5) . . ?
P4 P3 F11 31.5(3) . . ?
P2 P4 F7 105.8(5) . . ?
P2 P4 F8 84.2(5) . . ?
P2 P4 F9 55.3(4) . . ?
P2 P4 F10 47.8(4) . . ?
P2 P4 F12 33.8(4) . . ?
P2 P4 F11 120.8(6) . . ?
P2 P4 P3 2.5(4) . . ?
F7 P4 F8 98.8(4) . . ?
F7 P4 F9 161.0(4) . . ?
F7 P4 F10 91.5(4) . . ?
F7 P4 F12 82.1(3) . . ?
F8 P4 F9 82.9(4) . . ?
F8 P4 F10 131.8(4) . . ?
F8 P4 F12 64.0(3) . . ?
F9 P4 F10 73.8(3) . . ?
F9 P4 F12 81.7(3) . . ?
F10 P4 F12 71.2(3) . . ?
F11 P4 F7 94.9(4) . . ?
F11 P4 F8 146.8(5) . . ?
F11 P4 F9 93.7(4) . . ?
F11 P4 F10 77.5(4) . . ?
F11 P4 F12 148.4(4) . . ?
P3 P4 F7 104.7(4) . . ?
P3 P4 F8 86.5(4) . . ?
P3 P4 F9 56.4(3) . . ?
P3 P4 F10 45.4(3) . . ?
P3 P4 F12 34.8(3) . . ?
P3 P4 F11 119.0(4) . . ?

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
P2 F7 P4 F8 -86.4(6) . . . . ?
P2 F7 P4 F9 7.3(10) . . . . ?
P2 F7 P4 F10 46.3(5) . . . . ?
P2 F7 P4 F12 -24.4(5) . . . . ?
P2 F7 P4 F11 124.0(6) . . . . ?
P2 F7 P4 P3 2.3(4) . . . . ?
P2 F8 P3 F7 -45.3(5) . . . . ?
P2 F8 P3 F9 83.1(6) . . . . ?
P2 F8 P3 F10 -8.4(7) . . . . ?
P2 F8 P3 F12 -133.9(8) . . . . ?
P2 F8 P3 F11 10.7(5) . . . . ?
P2 F8 P3 P4 -0.9(5) . . . . ?
P2 F8 P4 F7 105.1(5) . . . . ?
P2 F8 P4 F9 -55.7(4) . . . . ?
P2 F8 P4 F10 5.1(4) . . . . ?
P2 F8 P4 F12 28.4(4) . . . . ?
P2 F8 P4 F11 -141.6(10) . . . . ?
P2 F8 P4 P3 0.8(4) . . . . ?
P2 F9 P3 F7 3.5(4) . . . . ?
P2 F9 P3 F8 -50.5(5) . . . . ?
P2 F9 P3 F10 91.3(7) . . . . ?
P2 F9 P3 F12 -101.1(11) . . . . ?
P2 F9 P3 F11 34.1(5) . . . . ?
P2 F9 P3 P4 2.1(4) . . . . ?
P2 F9 P4 F7 -8.6(12) . . . . ?
P2 F9 P4 F8 87.8(6) . . . . ?
P2 F9 P4 F10 -49.5(5) . . . . ?
P2 F9 P4 F12 23.2(5) . . . . ?
P2 F9 P4 F11 -125.4(6) . . . . ?
P2 F9 P4 P3 -2.7(5) . . . . ?
P2 F10 P3 F7 39.9(5) . . . . ?
P2 F10 P3 F8 6.3(5) . . . . ?
P2 F10 P3 F9 -77.1(6) . . . . ?
P2 F10 P3 F12 114.2(10) . . . . ?
P2 F10 P3 F11 -14.8(5) . . . . ?
P2 F10 P3 P4 0.5(4) . . . . ?
P2 F10 P4 F7 -110.1(6) . . . . ?
P2 F10 P4 F8 -6.8(6) . . . . ?
P2 F10 P4 F9 57.6(5) . . . . ?
P2 F10 P4 F12 -29.0(5) . . . . ?
P2 F10 P4 F11 155.2(7) . . . . ?
P2 F10 P4 P3 -0.8(5) . . . . ?
P2 F12 P3 F7 -32.7(6) . . . . ?
P2 F12 P3 F8 34.8(6) . . . . ?
P2 F12 P3 F9 87.3(10) . . . . ?
P2 F12 P3 F10 -107.8(10) . . . . ?
P2 F12 P3 F11 -20.2(5) . . . . ?
P2 F12 P3 P4 -2.1(4) . . . . ?
P2 F11 P4 F7 -111.7(6) . . . . ?
P2 F11 P4 F8 134.0(11) . . . . ?
P2 F11 P4 F9 51.3(5) . . . . ?
P2 F11 P4 F10 -21.2(5) . . . . ?
P2 F11 P4 F12 -28.8(6) . . . . ?
P2 F11 P4 P3 -1.9(4) . . . . ?
P2 P3 P4 F7 -117(10) . . . . ?
P2 P3 P4 F8 -19(10) . . . . ?
P2 P3 P4 F9 65(10) . . . . ?
P2 P3 P4 F10 166(10) . . . . ?
P2 P3 P4 F12 -66(10) . . . . ?
P2 P3 P4 F11 139(10) . . . . ?
O24 C123 C108 C107 75.8(3) . . . . ?
O24 C123 C108 C109 -102.4(3) . . . . ?
O2 C5 C4 C3 179.1(2) . . . . ?
O2 C5 C4 C19 4.6(4) . . . . ?
O2 C15 C16 C17 57.9(4) . . . . ?
O20 C150 C149 O19 3.8(3) . . . . ?
O20 C150 C149 C148 -179.7(2) . . . . ?
O20 C150 C145 C146 -178.9(2) . . . . ?
O20 C150 C145 C144 -3.3(4) . . . . ?
O20 C155 C156 C157 58.7(4) . . . . ?
O12 C79 C70 C63 84.8(4) . . . . ?
O12 C79 C70 C69 -89.3(3) . . . . ?
O1 C6 C5 O2 2.3(3) . . . . ?
O1 C6 C5 C4 -178.6(2) . . . . ?
O1 C6 C1 C2 178.3(2) . . . . ?
O1 C6 C1 C80 -4.8(4) . . . . ?
O8 C45 C46 O7 9.8(4) . . . . ?
O8 C45 C46 C41 -176.0(2) . . . . ?
O8 C55 C56 C57 61.6(4) . . . . ?
O19 C149 C148 C147 175.8(2) . . . . ?
O19 C149 C148 C163 1.2(4) . . . . ?
O19 C159 C160 C161 67.1(4) . . . . ?
O10 C66 C65 C64 -176.5(3) . . . . ?
O10 C71 C72 C73 62.2(4) . . . . ?
O17 C170 C165 C166 -179.1(2) . . . . ?
O17 C170 C165 C164 -2.9(4) . . . . ?
O17 C170 C169 C168 177.3(3) . . . . ?
O17 C175 C176 C177 -177.0(6) . . . . ?
O7 C51 C52 C53 37.9(9) . . . . ?
O5 C29 C28 C27 178.7(3) . . . . ?
O5 C35 C36 C37 -177.3(4) . . . . ?
O16 C173 C172 C171 176.5(3) . . . . ?
O16 C179 C180 C181 -65.1(5) . . . . ?
O22 C130 C129 C128 177.8(3) . . . . ?
O22 C135 C136 C137 55.4(5) . . . . ?
O14 C115 C116 C117 -72.3(6) . . . . ?
O13 C109 C110 O14 -6.6(4) . . . . ?
O13 C109 C110 C105 172.8(3) . . . . ?
O13 C119 C120 C121 53.2(7) . . . . ?
O23 C133 C132 C131 175.9(3) . . . . ?
O23 C139 C140 C141 -59.4(4) . . . . ?
O4 C26 C21 C22 -176.5(2) . . . . ?
O4 C26 C21 C20 0.7(4) . . . . ?
O4 C26 C25 C24 173.8(3) . . . . ?
O11 C69 C70 C63 -178.2(4) . . . . ?
O11 C69 C70 C79 -3.9(5) . . . . ?
O11 C69 C68 C67 179.2(5) . . . . ?
N2 C211 C212 C216 95.1(11) . . . . ?
N2 C211 C212 C213 -90.9(13) . . . . ?
C42 C43 C50 C49 -0.4(4) . . . . ?
C42 C41 C46 O7 169.3(2) . . . . ?
C42 C41 C46 C45 -4.7(4) . . . . ?
C42 C41 C40 O6 -72.0(3) . . . . ?
C42 C47 C48 C49 1.6(5) . . . . ?
C3 C2 C1 C6 1.1(4) . . . . ?
C3 C2 C1 C80 -175.8(2) . . . . ?
C3 C2 C7 C8 -2.8(4) . . . . ?
C3 C4 C19 O3 -72.2(3) . . . . ?
C3 C10 C9 C8 -0.7(4) . . . . ?
C2 C3 C4 C5 -4.6(4) . . . . ?
C2 C3 C4 C19 170.0(2) . . . . ?
C2 C3 C10 C9 -1.1(4) . . . . ?
C2 C1 C80 O12 69.4(3) . . . . ?
C2 C7 C8 C9 1.1(4) . . . . ?
C44 C43 C50 C49 -177.6(3) . . . . ?
C44 C45 C46 O7 -170.0(2) . . . . ?
C44 C45 C46 C41 4.2(4) . . . . ?
C146 C145 C144 O21 76.6(3) . . . . ?
C146 C147 C154 C153 -2.6(4) . . . . ?
C146 C151 C152 C153 -1.4(4) . . . . ?
C150 O20 C155 C156 -178.0(3) . . . . ?
C150 C149 C148 C147 -0.6(4) . . . . ?
C150 C149 C148 C163 -175.3(2) . . . . ?
C150 C145 C144 O21 -99.0(3) . . . . ?
C6 O1 C11 C12 75.4(3) . . . . ?
C6 C5 C4 C3 0.1(4) . . . . ?
C6 C5 C4 C19 -174.5(2) . . . . ?
C6 C1 C80 O12 -107.5(3) . . . . ?
C43 C42 C41 C46 1.8(4) . . . . ?
C43 C42 C41 C40 176.3(2) . . . . ?
C43 C42 C47 C48 -2.2(4) . . . . ?
C43 C44 C45 O8 179.6(2) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C43 C44 C59 O9 72.7(3) . . . . ?
C43 C50 C49 C48 -0.3(5) . . . . ?
C5 O2 C15 C16 -161.5(3) . . . . ?
C5 C6 C1 C2 -5.7(4) . . . . ?
C5 C6 C1 C80 171.3(2) . . . . ?
C5 C4 C19 O3 102.3(3) . . . . ?
C4 C3 C2 C1 4.0(4) . . . . ?
C4 C3 C2 C7 -176.0(2) . . . . ?
C4 C3 C10 C9 177.7(3) . . . . ?
C149 O19 C159 C160 142.5(3) . . . . ?
C149 C150 C145 C146 -0.1(4) . . . . ?
C149 C150 C145 C144 175.6(2) . . . . ?
C149 C148 C147 C146 -1.5(4) . . . . ?
C149 C148 C147 C154 -179.4(2) . . . . ?
C149 C148 C163 O18 106.1(3) . . . . ?
C127 C126 C131 C132 1.2(4) . . . . ?
C127 C126 C125 C124 -174.4(2) . . . . ?
C127 C126 C125 C130 2.0(4) . . . . ?
C127 C134 C133 O23 -177.3(2) . . . . ?
C127 C134 C133 C132 1.5(4) . . . . ?
C127 C134 C143 O21 71.7(3) . . . . ?
C127 C128 C129 C130 1.4(6) . . . . ?
C61 C62 C63 C70 178.3(2) . . . . ?
C61 C62 C63 C64 -0.3(4) . . . . ?
C61 C62 C67 C68 -177.6(3) . . . . ?
C61 C66 C65 C64 0.3(5) . . . . ?
C23 C22 C21 C26 2.1(4) . . . . ?
C23 C22 C21 C20 -175.2(2) . . . . ?
C23 C22 C27 C28 0.1(4) . . . . ?
C23 C30 C29 O5 178.7(2) . . . . ?
C23 C30 C29 C28 -1.4(4) . . . . ?
C23 C30 C39 O6 75.6(3) . . . . ?
C23 C24 C25 C26 3.1(4) . . . . ?
C170 O17 C175 C176 166.2(4) . . . . ?
C170 O17 C75C C76C 178.3(7) . . . . ?
C170 C165 C166 C167 2.8(4) . . . . ?
C170 C165 C166 C171 -177.4(3) . . . . ?
C170 C165 C164 O18 -99.2(3) . . . . ?
C22 C23 C30 C29 3.4(4) . . . . ?
C22 C23 C30 C39 -171.6(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C22 C21 C20 O3 70.7(3) . . . . ?
C22 C27 C28 C29 1.8(4) . . . . ?
C145 C146 C147 C148 2.8(4) . . . . ?
C145 C146 C147 C154 -179.3(2) . . . . ?
C145 C146 C151 C152 -178.7(3) . . . . ?
C145 C150 C149 O19 -175.1(2) . . . . ?
C145 C150 C149 C148 1.4(4) . . . . ?
C45 O8 C55 C56 -179.8(3) . . . . ?
C45 C44 C43 C42 -2.3(4) . . . . ?
C45 C44 C43 C50 174.9(3) . . . . ?
C45 C44 C59 O9 -104.0(3) . . . . ?
C126 C127 C134 C133 1.2(4) . . . . ?
C126 C127 C134 C143 -173.7(2) . . . . ?
C126 C127 C128 C129 0.6(5) . . . . ?
C126 C131 C132 C133 1.4(4) . . . . ?
C126 C125 C124 O24 72.2(3) . . . . ?
C126 C125 C130 O22 -179.5(3) . . . . ?
C126 C125 C130 C129 0.0(5) . . . . ?
C62 C61 C60 O9 65.8(3) . . . . ?
C62 C61 C66 O10 174.7(2) . . . . ?
C62 C61 C66 C65 -2.0(4) . . . . ?
C62 C63 C70 C69 -1.9(4) . . . . ?
C62 C63 C70 C79 -176.0(3) . . . . ?
C62 C63 C64 C65 -1.5(4) . . . . ?
C62 C67 C68 C69 0.5(5) . . . . ?
C1 C2 C7 C8 177.2(2) . . . . ?
C1 C6 C5 O2 -173.9(2) . . . . ?
C1 C6 C5 C4 5.2(4) . . . . ?
C148 C147 C154 C153 175.3(3) . . . . ?
C107 C106 C105 C110 -0.8(4) . . . . ?
C107 C106 C105 C184 171.3(2) . . . . ?
C107 C114 C113 C112 0.5(4) . . . . ?
C107 C108 C109 O13 -173.6(2) . . . . ?
C107 C108 C109 C110 -0.3(4) . . . . ?
C147 C146 C145 C150 -2.0(4) . . . . ?
C147 C146 C145 C144 -177.7(2) . . . . ?
C147 C146 C151 C152 -1.1(4) . . . . ?
C147 C148 C163 O18 -68.5(3) . . . . ?
C147 C154 C153 C152 0.2(4) . . . . ?
C30 C23 C22 C21 177.2(2) . . . . ?
C30 C23 C22 C27 -2.7(4) . . . . ?
C30 C23 C24 C25 -179.7(3) . . . . ?
C30 C29 C28 C27 -1.2(4) . . . . ?
C131 C126 C125 C124 3.8(4) . . . . ?
C131 C126 C125 C130 -179.8(3) . . . . ?
C134 C127 C126 C131 -2.5(4) . . . . ?
C134 C127 C126 C125 175.8(2) . . . . ?
C134 C127 C128 C129 -177.4(3) . . . . ?
C134 C133 C132 C131 -2.8(4) . . . . ?
C167 C168 C169 C170 0.7(4) . . . . ?
C167 C166 C171 C172 0.0(4) . . . . ?
C167 C174 C183 O15 63.4(3) . . . . ?
C167 C174 C173 O16 -179.7(2) . . . . ?
C167 C174 C173 C172 -0.7(4) . . . . ?
C144 O21 C143 C134 157.4(2) . . . . ?
C63 C62 C67 C68 1.5(4) . . . . ?
C63 C64 C65 C66 1.5(5) . . . . ?
C7 C2 C1 C6 -178.9(2) . . . . ?
C7 C2 C1 C80 4.1(4) . . . . ?
C60 O9 C59 C44 -171.5(2) . . . . ?
C60 C61 C62 C63 -174.6(2) . . . . ?
C60 C61 C62 C67 4.4(4) . . . . ?
C60 C61 C66 O10 -8.7(4) . . . . ?
C60 C61 C66 C65 174.5(3) . . . . ?
C168 C167 C166 C165 -3.3(4) . . . . ?
C168 C167 C166 C171 176.9(2) . . . . ?
C168 C167 C174 C183 6.9(4) . . . . ?
C168 C167 C174 C173 -176.5(3) . . . . ?
C95 C96 C97 C98 0.8(5) . . . . ?
C95 C100 C99 C98 0.0(5) . . . . ?
C165 C170 C169 C168 -1.3(4) . . . . ?
C165 C166 C171 C172 -179.8(3) . . . . ?
C166 C167 C168 C169 1.6(4) . . . . ?
C166 C167 C174 C183 -172.9(2) . . . . ?
C166 C167 C174 C173 3.6(4) . . . . ?
C166 C165 C164 O18 77.0(3) . . . . ?
C166 C171 C172 C173 2.8(4) . . . . ?
C111 C106 C105 C110 180.0(3) . . . . ?
C111 C106 C105 C184 -7.9(4) . . . . ?
C111 C112 C113 C114 -0.6(4) . . . . ?
C106 C107 C114 C113 -0.5(4) . . . . ?
C106 C107 C108 C123 -177.6(2) . . . . ?
C106 C107 C108 C109 0.6(4) . . . . ?
C106 C111 C112 C113 0.9(4) . . . . ?
C106 C105 C110 O14 -179.5(3) . . . . ?
C106 C105 C110 C109 1.1(4) . . . . ?
C106 C105 C184 O15 -79.9(3) . . . . ?
C10 C3 C2 C1 -177.2(2) . . . . ?
C10 C3 C2 C7 2.8(4) . . . . ?
C10 C3 C4 C5 176.7(2) . . . . ?
C10 C3 C4 C19 -8.8(4) . . . . ?
C10 C9 C8 C7 0.7(4) . . . . ?
C41 C42 C43 C44 1.7(4) . . . . ?
C41 C42 C43 C50 -175.5(2) . . . . ?
C41 C42 C47 C48 174.8(3) . . . . ?
C26 O4 C31 C32 -179.8(3) . . . . ?
C26 C21 C20 O3 -106.6(3) . . . . ?
C123 O24 C124 C125 175.8(2) . . . . ?
C123 C108 C109 O13 4.6(4) . . . . ?
C123 C108 C109 C110 177.9(3) . . . . ?
C169 C170 C165 C166 -0.5(4) . . . . ?
C169 C170 C165 C164 175.7(2) . . . . ?
C163 O18 C164 C165 -171.7(2) . . . . ?
C163 C148 C147 C146 173.2(2) . . . . ?
C163 C148 C147 C154 -4.7(4) . . . . ?
C174 C167 C168 C169 -178.3(3) . . . . ?
C174 C167 C166 C165 176.6(2) . . . . ?
C174 C167 C166 C171 -3.2(4) . . . . ?
C174 C173 C172 C171 -2.5(4) . . . . ?
C154 C153 C152 C151 1.9(5) . . . . ?
C133 O23 C139 C140 174.7(3) . . . . ?
C133 C134 C143 O21 -103.2(3) . . . . ?
C143 O21 C144 C145 -162.2(2) . . . . ?
C143 C134 C133 O23 -2.4(4) . . . . ?
C143 C134 C133 C132 176.4(2) . . . . ?
C125 C126 C131 C132 -177.0(3) . . . . ?
C125 C130 C129 C128 -1.7(6) . . . . ?
C21 C22 C27 C28 -179.8(3) . . . . ?
C21 C26 C25 C24 -3.1(4) . . . . ?
C151 C146 C145 C150 175.6(2) . . . . ?
C151 C146 C145 C144 0.0(4) . . . . ?
C151 C146 C147 C148 -174.9(2) . . . . ?
C151 C146 C147 C154 3.1(4) . . . . ?
C66 O10 C71 C72 -172.6(3) . . . . ?
C66 C61 C62 C63 2.0(4) . . . . ?
C66 C61 C62 C67 -179.0(3) . . . . ?
C66 C61 C60 O9 -110.7(3) . . . . ?
C67 C62 C63 C70 -0.8(4) . . . . ?
C67 C62 C63 C64 -179.3(3) . . . . ?
C124 O24 C123 C108 179.6(2) . . . . ?
C124 C125 C130 O22 -3.1(4) . . . . ?
C124 C125 C130 C129 176.4(3) . . . . ?
C59 O9 C60 C61 165.6(2) . . . . ?
C59 C44 C43 C42 -179.1(2) . . . . ?
C59 C44 C43 C50 -1.9(4) . . . . ?
C59 C44 C45 O8 -3.7(4) . . . . ?
C59 C44 C45 C46 176.2(2) . . . . ?
C24 C23 C22 C21 -2.1(4) . . . . ?
C24 C23 C22 C27 178.0(2) . . . . ?
C24 C23 C30 C29 -177.4(3) . . . . ?
C24 C23 C30 C39 7.6(4) . . . . ?
C19 O3 C20 C21 -178.5(3) . . . . ?
C47 C42 C43 C44 178.8(2) . . . . ?
C47 C42 C43 C50 1.6(4) . . . . ?
C47 C42 C41 C46 -175.2(3) . . . . ?
C47 C42 C41 C40 -0.7(4) . . . . ?
C47 C48 C49 C50 -0.3(5) . . . . ?
C80 O12 C79 C70 169.6(3) . . . . ?
C114 C107 C106 C111 0.7(4) . . . . ?
C114 C107 C106 C105 -178.5(2) . . . . ?
C114 C107 C108 C123 0.8(4) . . . . ?
C114 C107 C108 C109 179.0(3) . . . . ?
C29 O5 C35 C36 -179.3(3) . . . . ?
C29 C30 C39 O6 -99.4(3) . . . . ?
C87 C86 C85 C84 -0.3(6) . . . . ?
C87 C88 C89 C84 1.3(6) . . . . ?
C155 O20 C150 C149 -89.3(3) . . . . ?
C155 O20 C150 C145 89.6(3) . . . . ?
C46 O7 C51 C52 -165.2(5) . . . . ?
C46 C41 C40 O6 102.5(3) . . . . ?
C69 O11 C75 C76 179.7(4) . . . . ?
C69 O11B C75B C76 168.6(9) . . . . ?
C112 C111 C106 C107 -0.9(4) . . . . ?
C112 C111 C106 C105 178.3(3) . . . . ?
C108 C107 C106 C111 179.2(2) . . . . ?
C108 C107 C106 C105 0.0(4) . . . . ?
C108 C107 C114 C113 -179.0(3) . . . . ?
C108 C109 C110 O14 -179.9(3) . . . . ?
C108 C109 C110 C105 -0.6(5) . . . . ?
C96 C95 C94 N1 -86.0(4) . . . . ?
C96 C95 C100 C99 -1.0(5) . . . . ?
C183 O15 C184 C105 -179.6(3) . . . . ?
C183 C174 C173 O16 -3.3(4) . . . . ?
C183 C174 C173 C172 175.7(3) . . . . ?
C39 O6 C40 C41 -177.0(3) . . . . ?
C39 C30 C29 O5 -6.2(4) . . . . ?
C39 C30 C29 C28 173.7(2) . . . . ?
C27 C22 C21 C26 -178.1(3) . . . . ?
C27 C22 C21 C20 4.7(4) . . . . ?
C79 O12 C80 C1 -173.8(3) . . . . ?
C173 O16 C179 C180 -178.4(3) . . . . ?
C173 C174 C183 O15 -113.0(3) . . . . ?
C109 O13 C119 C120 172.1(4) . . . . ?
C164 O18 C163 C148 -179.5(2) . . . . ?
C164 C165 C166 C167 -173.4(2) . . . . ?
C164 C165 C166 C171 6.4(4) . . . . ?
C199 C200 C217 C218 18.2(19) . . . . ?
C199 C204 C203 C202 3.9(10) . . . . ?
C199 C220 C219 C218 -2.0(19) . . . . ?
C94 N1 C83 C84 -170.7(3) . . . . ?
C94 C95 C96 C97 -174.8(3) . . . . ?
C94 C95 C100 C99 174.6(3) . . . . ?
C11 O1 C6 C5 81.5(3) . . . . ?
C11 O1 C6 C1 -102.3(3) . . . . ?
C11 C12 C13 C14 -179.1(3) . . . . ?
C55 O8 C45 C44 85.9(3) . . . . ?
C55 O8 C45 C46 -94.0(3) . . . . ?
C55 C56 C57 C58 69.2(4) . . . . ?
C25 C26 C21 C22 0.5(4) . . . . ?
C25 C26 C21 C20 177.8(3) . . . . ?
C20 O3 C19 C4 -176.9(2) . . . . ?
C130 O22 C135 C136 172.5(3) . . . . ?
C130 C125 C124 O24 -104.2(3) . . . . ?
C15 O2 C5 C6 77.5(3) . . . . ?
C15 O2 C5 C4 -101.6(3) . . . . ?
C40 O6 C39 C30 -178.4(3) . . . . ?
C40 C41 C46 O7 -5.1(4) . . . . ?
C40 C41 C46 C45 -179.2(3) . . . . ?
C90 C87 C86 C85 -177.8(3) . . . . ?
C90 C87 C88 C89 177.3(3) . . . . ?
C110 O14 C115 C116 177.3(4) . . . . ?
C110 C105 C184 O15 92.4(3) . . . . ?
C70 C63 C64 C65 -180.0(3) . . . . ?
C70 C69 C68 C67 -3.2(5) . . . . ?
C70 C69 O11B C75B -108.4(12) . . . . ?
C100 C95 C96 C97 0.6(5) . . . . ?
C100 C95 C94 N1 98.6(3) . . . . ?
C64 C63 C70 C69 176.6(3) . . . . ?
C64 C63 C70 C79 2.5(4) . . . . ?
C68 C69 C70 C63 3.9(5) . . . . ?
C68 C69 C70 C79 178.2(3) . . . . ?
C68 C69 O11B C75B 86.7(13) . . . . ?
C128 C127 C126 C131 179.4(3) . . . . ?
C128 C127 C126 C125 -2.3(4) . . . . ?
C128 C127 C134 C133 179.2(3) . . . . ?
C128 C127 C134 C143 4.3(4) . . . . ?
C97 C98 C99 C100 1.4(5) . . . . ?
C97 C98 C101 C104 39.0(5) . . . . ?
C97 C98 C101 C102 158.5(4) . . . . ?
C97 C98 C101 C103 -83.4(4) . . . . ?
C184 O15 C183 C174 -167.5(3) . . . . ?
C184 C105 C110 O14 8.1(4) . . . . ?
C184 C105 C110 C109 -171.3(3) . . . . ?
C83 N1 C94 C95 -169.4(3) . . . . ?
C83 C84 C85 C86 177.4(3) . . . . ?
C83 C84 C89 C88 -177.8(3) . . . . ?
C82 N1 C94 C95 70.9(4) . . . . ?
C82 N1 C83 C84 -51.3(4) . . . . ?
C99 C98 C97 C96 -1.8(5) . . . . ?
C99 C98 C101 C104 -143.0(4) . . . . ?
C99 C98 C101 C102 -23.5(5) . . . . ?
C99 C98 C101 C103 94.6(4) . . . . ?
C86 C87 C90 C91 -48.7(4) . . . . ?
C86 C87 C90 C93 -169.1(3) . . . . ?
C86 C87 C90 C92 72.1(5) . . . . ?
C86 C87 C88 C89 0.3(5) . . . . ?
C188 C189 C190 C191 2.1(8) . . . . ?
C71 O10 C66 C61 113.9(3) . . . . ?
C71 O10 C66 C65 -69.3(4) . . . . ?
C71 C72 C73 C74 -172.8(3) . . . . ?
C175 O17 C170 C165 -167.8(4) . . . . ?
C175 O17 C170 C169 13.6(5) . . . . ?
C175 C176 C177 C178 72.5(8) . . . . ?
C101 C98 C97 C96 176.3(3) . . . . ?
C101 C98 C99 C100 -176.7(3) . . . . ?
C88 C87 C90 C91 134.4(3) . . . . ?
C88 C87 C90 C93 14.0(5) . . . . ?
C88 C87 C90 C92 -104.8(4) . . . . ?
C88 C87 C86 C85 -0.7(5) . . . . ?
C13 C12 C11 O1 -175.7(3) . . . . ?
C159 O19 C149 C150 -74.3(3) . . . . ?
C159 O19 C149 C148 109.2(3) . . . . ?
C159 C160 C161 C162 179.8(3) . . . . ?
C81 N1 C94 C95 -50.0(4) . . . . ?
C81 N1 C83 C84 69.0(4) . . . . ?
C85 C84 C83 N1 96.3(4) . . . . ?
C85 C84 C89 C88 -2.4(5) . . . . ?
C191 C192 C193 C188 0.9(10) . . . . ?
C191 C214 C213 C212 -9(3) . . . . ?
C139 O23 C133 C134 -175.1(3) . . . . ?
C139 O23 C133 C132 6.2(4) . . . . ?
C139 C140 C141 C142 -170.9(3) . . . . ?
C201 C202 C203 C204 -2.3(10) . . . . ?
C201 C202 C205 C206 -72.7(11) . . . . ?
C201 C202 C205 C208 47.0(10) . . . . ?
C201 C202 C205 C207 168.3(7) . . . . ?
C89 C84 C83 N1 -88.4(4) . . . . ?
C89 C84 C85 C86 1.9(5) . . . . ?
C200 C199 C198 N2 95.7(4) . . . . ?
C200 C199 C204 C203 -8.5(9) . . . . ?
C200 C199 C220 C219 8.7(12) . . . . ?
C200 C201 C202 C203 5.0(11) . . . . ?
C200 C201 C202 C205 -175.8(6) . . . . ?
C135 O22 C130 C125 178.6(3) . . . . ?
C135 O22 C130 C129 -0.9(5) . . . . ?
C135 C136 C137 C138 63.6(6) . . . . ?
C198 N2 C187 C188 -169.4(5) . . . . ?
C198 N2 C211 C212 164.2(7) . . . . ?
C198 C199 C200 C201 176.9(5) . . . . ?
C198 C199 C200 C217 166.3(10) . . . . ?
C198 C199 C204 C203 -175.5(5) . . . . ?
C198 C199 C220 C219 -177.8(9) . . . . ?
C158 C157 C156 C155 66.5(4) . . . . ?
C35 O5 C29 C30 -178.5(3) . . . . ?
C35 O5 C29 C28 1.6(4) . . . . ?
C75 O11 C69 C70 -165.3(6) . . . . ?
C75 O11 C69 C68 12.5(9) . . . . ?
C75 C76 C77 C78 -64.5(5) . . . . ?
C119 O13 C109 C108 -109.6(4) . . . . ?
C119 O13 C109 C110 76.9(4) . . . . ?
C119 C120 C121 C122 -87.2(8) . . . . ?
C202 C201 C200 C199 -8.6(9) . . . . ?
C204 C199 C200 C201 10.6(7) . . . . ?
C204 C199 C198 N2 -96.5(5) . . . . ?
C18 C17 C16 C15 169.8(3) . . . . ?
C31 O4 C26 C21 -164.8(3) . . . . ?
C31 O4 C26 C25 18.3(4) . . . . ?
C31 C32 C33 C34 71.2(5) . . . . ?
C115 O14 C110 C105 -102.6(4) . . . . ?
C115 O14 C110 C109 76.8(4) . . . . ?
C115 C116 C117 C118 -170.3(5) . . . . ?
C51 O7 C46 C45 -78.4(4) . . . . ?
C51 O7 C46 C41 107.5(4) . . . . ?
C51 C52 C53 C54 171.8(8) . . . . ?
C194 C191 C190 C189 173.1(4) . . . . ?
C194 C191 C192 C193 -174.4(5) . . . . ?
C194 C191 C215 C216 -176.8(8) . . . . ?
C194 C191 C214 C213 173.6(13) . . . . ?
C179 O16 C173 C174 -176.7(3) . . . . ?
C179 O16 C173 C172 4.3(5) . . . . ?
C179 C180 C181 C182 -69.1(6) . . . . ?
C33 C32 C31 O4 -173.6(3) . . . . ?
C77 C76 C75 O11 -179.7(5) . . . . ?
C186 N2 C198 C199 -48.3(5) . . . . ?
C186 N2 C187 C188 69.1(5) . . . . ?
C203 C202 C205 C206 106.5(10) . . . . ?
C203 C202 C205 C208 -133.8(9) . . . . ?
C203 C202 C205 C207 -12.5(9) . . . . ?
C185 N2 C198 C199 76.6(4) . . . . ?
C185 N2 C187 C188 -51.8(5) . . . . ?
C189 C188 C187 N2 -89.5(7) . . . . ?
C189 C188 C193 C192 -1.2(10) . . . . ?
C187 N2 C198 C199 -165.0(4) . . . . ?
C187 C188 C189 C190 -174.9(5) . . . . ?
C187 C188 C193 C192 173.4(5) . . . . ?
C190 C191 C194 C196 133.7(5) . . . . ?
C190 C191 C194 C197 -109.1(5) . . . . ?
C190 C191 C194 C195 13.6(6) . . . . ?
C190 C191 C192 C193 0.9(8) . . . . ?
C192 C191 C194 C196 -51.0(6) . . . . ?
C192 C191 C194 C197 66.2(6) . . . . ?
C192 C191 C194 C195 -171.1(5) . . . . ?
C192 C191 C190 C189 -2.4(7) . . . . ?
C193 C188 C189 C190 -0.4(9) . . . . ?
C193 C188 C187 N2 96.1(6) . . . . ?
C205 C202 C203 C204 178.5(7) . . . . ?
C38 C37 C36 C35 -178.1(4) . . . . ?
C211 N2 C198 C199 150.9(5) . . . . ?
C211 C212 C213 C214 -172.0(14) . . . . ?
C210 N2 C198 C199 -83.4(7) . . . . ?
C210 N2 C211 C212 51.7(11) . . . . ?
C209 N2 C198 C199 33.2(6) . . . . ?
C209 N2 C211 C212 -72.5(9) . . . . ?
C216 C212 C213 C214 2(2) . . . . ?
C215 C191 C194 C196 1.0(7) . . . . ?
C215 C191 C194 C197 118.2(6) . . . . ?
C215 C191 C194 C195 -119.0(7) . . . . ?
C215 C191 C214 C213 14(2) . . . . ?
C215 C216 C212 C211 171.8(9) . . . . ?
C215 C216 C212 C213 -2.5(17) . . . . ?
C212 C216 C215 C191 8.9(16) . . . . ?
C214 C191 C194 C196 -157.7(11) . . . . ?
C214 C191 C194 C197 -40.5(12) . . . . ?
C214 C191 C194 C195 82.2(12) . . . . ?
C214 C191 C215 C216 -13.2(14) . . . . ?
C221 C218 C219 C220 -180.0(12) . . . . ?
C221 C218 C217 C200 174.2(10) . . . . ?
C220 C199 C200 C217 -18.8(12) . . . . ?
C220 C199 C198 N2 -77.1(8) . . . . ?
C219 C218 C221 C222 -179.1(11) . . . . ?
C219 C218 C221 C224 -59.1(16) . . . . ?
C219 C218 C221 C223 60(2) . . . . ?
C219 C218 C217 C200 -5.4(18) . . . . ?
C217 C218 C221 C222 1.3(18) . . . . ?
C217 C218 C221 C224 121.3(17) . . . . ?
C217 C218 C221 C223 -119.2(19) . . . . ?
C217 C218 C219 C220 -0.3(19) . . . . ?
C77C C76C C75C O17 -72.5(11) . . . . ?
C75C O17 C170 C165 166.4(6) . . . . ?
C75C O17 C170 C169 -12.2(7) . . . . ?
C75C C76C C77C C178 -66.0(11) . . . . ?
O11B C69 C70 C63 -159.5(6) . . . . ?
O11B C69 C70 C79 14.8(7) . . . . ?
O11B C69 C68 C67 162.8(5) . . . . ?
C77B C76 C75B O11B 62.6(16) . . . . ?
C75B C76 C77B C78 77.4(10) . . . . ?
F7 P2 F8 P3 124.7(6) . . . . ?
F7 P2 F8 P4 -53.7(4) . . . . ?
F7 P2 F9 P3 -169.0(12) . . . . ?
F7 P2 F9 P4 6.5(9) . . . . ?
F7 P2 F10 P3 -126.2(6) . . . . ?
F7 P2 F10 P4 52.6(5) . . . . ?
F7 P2 F12 P3 137.5(7) . . . . ?
F7 P2 F12 P4 -36.6(6) . . . . ?
F7 P2 F11 P3 -121.0(8) . . . . ?
F7 P2 F11 P4 54.6(6) . . . . ?
F7 P2 P3 F8 -99.9(6) . . . . ?
F7 P2 P3 F9 175.3(5) . . . . ?
F7 P2 P3 F10 75.0(6) . . . . ?
F7 P2 P3 F12 -54.2(8) . . . . ?
F7 P2 P3 F11 99.7(8) . . . . ?
F7 P2 P3 P4 61(10) . . . . ?
F7 P2 P4 F8 97.5(4) . . . . ?
F7 P2 P4 F9 -177.1(4) . . . . ?
F7 P2 P4 F10 -77.3(6) . . . . ?
F7 P2 P4 F12 47.3(8) . . . . ?
F7 P2 P4 F11 -105.8(6) . . . . ?
F7 P2 P4 P3 -64(10) . . . . ?
F7 P3 P4 P2 117(10) . . . . ?
F7 P3 P4 F8 98.2(4) . . . . ?
F7 P3 P4 F9 -178.0(4) . . . . ?
F7 P3 P4 F10 -77.3(5) . . . . ?
F7 P3 P4 F12 51.3(6) . . . . ?
F7 P3 P4 F11 -104.3(5) . . . . ?
F8 P2 F7 P3 -113.3(7) . . . . ?
F8 P2 F7 P4 71.7(5) . . . . ?
F8 P2 F9 P3 112.2(6) . . . . ?
F8 P2 F9 P4 -72.2(5) . . . . ?
F8 P2 F12 P3 -136.7(8) . . . . ?
F8 P2 F12 P4 49.2(7) . . . . ?
F8 P2 F11 P3 160.5(9) . . . . ?
F8 P2 F11 P4 -24.0(6) . . . . ?
F8 P2 P3 F7 99.9(6) . . . . ?
F8 P2 P3 F9 -84.8(5) . . . . ?
F8 P2 P3 F10 174.9(4) . . . . ?
F8 P2 P3 F12 45.7(7) . . . . ?
F8 P2 P3 F11 -160.4(9) . . . . ?
F8 P2 P3 P4 161(10) . . . . ?
F8 P2 P4 F7 -97.5(4) . . . . ?
F8 P2 P4 F9 85.4(4) . . . . ?
F8 P2 P4 F10 -174.9(4) . . . . ?
F8 P2 P4 F12 -50.2(6) . . . . ?
F8 P2 P4 F11 156.7(6) . . . . ?
F8 P2 P4 P3 -161(10) . . . . ?
F8 P3 P4 P2 19(10) . . . . ?
F8 P3 P4 F7 -98.2(4) . . . . ?
F8 P3 P4 F9 83.8(4) . . . . ?
F8 P3 P4 F10 -175.5(4) . . . . ?
F8 P3 P4 F12 -46.9(5) . . . . ?
F8 P3 P4 F11 157.5(5) . . . . ?
F9 P2 F7 P3 167.1(14) . . . . ?
F9 P2 F7 P4 -7.8(10) . . . . ?
F9 P2 F8 P3 -76.1(6) . . . . ?
F9 P2 F8 P4 105.6(5) . . . . ?
F9 P2 F10 P3 73.7(6) . . . . ?
F9 P2 F10 P4 -107.6(6) . . . . ?
F9 P2 F12 P3 -51.5(7) . . . . ?
F9 P2 F12 P4 134.4(8) . . . . ?
F9 P2 F11 P3 70.7(8) . . . . ?
F9 P2 F11 P4 -113.7(7) . . . . ?
F9 P2 P3 F7 -175.3(5) . . . . ?
F9 P2 P3 F8 84.8(5) . . . . ?
F9 P2 P3 F10 -100.2(5) . . . . ?
F9 P2 P3 F12 130.5(6) . . . . ?
F9 P2 P3 F11 -75.6(7) . . . . ?
F9 P2 P3 P4 -114(10) . . . . ?
F9 P2 P4 F7 177.1(4) . . . . ?
F9 P2 P4 F8 -85.4(4) . . . . ?
F9 P2 P4 F10 99.8(5) . . . . ?
F9 P2 P4 F12 -135.6(8) . . . . ?
F9 P2 P4 F11 71.3(6) . . . . ?
F9 P2 P4 P3 113(10) . . . . ?
F9 P3 P4 P2 -65(10) . . . . ?
F9 P3 P4 F7 178.0(4) . . . . ?
F9 P3 P4 F8 -83.8(4) . . . . ?
F9 P3 P4 F10 100.7(5) . . . . ?
F9 P3 P4 F12 -130.7(6) . . . . ?
F9 P3 P4 F11 73.8(5) . . . . ?
F10 P2 F7 P3 57.4(7) . . . . ?
F10 P2 F7 P4 -117.5(6) . . . . ?
F10 P2 F9 P3 -58.8(6) . . . . ?
F10 P2 F9 P4 116.7(6) . . . . ?
F10 P2 F12 P3 42.5(7) . . . . ?
F10 P2 F12 P4 -131.6(8) . . . . ?
F10 P2 F11 P3 -21.8(8) . . . . ?
F10 P2 F11 P4 153.8(7) . . . . ?
F10 P2 P3 F7 -75.0(6) . . . . ?
F10 P2 P3 F8 -174.9(4) . . . . ?
F10 P2 P3 F9 100.2(5) . . . . ?
F10 P2 P3 F12 -129.2(7) . . . . ?
F10 P2 P3 F11 24.7(9) . . . . ?
F10 P2 P3 P4 -14(10) . . . . ?
F10 P2 P4 F7 77.3(6) . . . . ?
F10 P2 P4 F8 174.9(4) . . . . ?
F10 P2 P4 F9 -99.8(5) . . . . ?
F10 P2 P4 F12 124.6(8) . . . . ?
F10 P2 P4 F11 -28.5(7) . . . . ?
F10 P2 P4 P3 14(10) . . . . ?
F10 P3 P4 P2 -166(10) . . . . ?
F10 P3 P4 F7 77.3(5) . . . . ?
F10 P3 P4 F8 175.5(4) . . . . ?
F10 P3 P4 F9 -100.7(5) . . . . ?
F10 P3 P4 F12 128.6(7) . . . . ?
F10 P3 P4 F11 -26.9(6) . . . . ?
F12 P2 F7 P3 -37.3(7) . . . . ?
F12 P2 F7 P4 147.8(6) . . . . ?
F12 P2 F8 P3 33.4(6) . . . . ?
F12 P2 F8 P4 -145.0(5) . . . . ?
F12 P2 F9 P3 36.9(6) . . . . ?
F12 P2 F9 P4 -147.6(7) . . . . ?
F12 P2 F10 P3 -35.5(6) . . . . ?
F12 P2 F10 P4 143.2(6) . . . . ?
F12 P2 F11 P3 -89.6(15) . . . . ?
F12 P2 F11 P4 86.0(14) . . . . ?
F12 P2 P3 F7 54.2(8) . . . . ?
F12 P2 P3 F8 -45.7(7) . . . . ?
F12 P2 P3 F9 -130.5(6) . . . . ?
F12 P2 P3 F10 129.2(7) . . . . ?
F12 P2 P3 F11 153.9(5) . . . . ?
F12 P2 P3 P4 115(10) . . . . ?
F12 P2 P4 F7 -47.3(8) . . . . ?
F12 P2 P4 F8 50.2(6) . . . . ?
F12 P2 P4 F9 135.6(8) . . . . ?
F12 P2 P4 F10 -124.6(8) . . . . ?
F12 P2 P4 F11 -153.1(5) . . . . ?
F12 P2 P4 P3 -111(10) . . . . ?
F12 P3 P4 P2 66(10) . . . . ?
F12 P3 P4 F7 -51.3(6) . . . . ?
F12 P3 P4 F8 46.9(5) . . . . ?
F12 P3 P4 F9 130.7(6) . . . . ?
F12 P3 P4 F10 -128.6(6) . . . . ?
F12 P3 P4 F11 -155.5(5) . . . . ?
F11 P2 F7 P3 132.8(7) . . . . ?
F11 P2 F7 P4 -42.1(5) . . . . ?
F11 P2 F8 P3 -165.2(7) . . . . ?
F11 P2 F8 P4 16.5(4) . . . . ?
F11 P2 F9 P3 -136.4(6) . . . . ?
F11 P2 F9 P4 39.2(5) . . . . ?
F11 P2 F10 P3 162.3(6) . . . . ?
F11 P2 F10 P4 -19.0(5) . . . . ?
F11 P2 F12 P3 107.6(14) . . . . ?
F11 P2 F12 P4 -66.5(13) . . . . ?
F11 P2 P3 F7 -99.7(8) . . . . ?
F11 P2 P3 F8 160.4(9) . . . . ?
F11 P2 P3 F9 75.6(7) . . . . ?
F11 P2 P3 F10 -24.7(9) . . . . ?
F11 P2 P3 F12 -153.9(5) . . . . ?
F11 P2 P3 P4 -39(10) . . . . ?
F11 P2 P4 F7 105.8(6) . . . . ?
F11 P2 P4 F8 -156.7(6) . . . . ?
F11 P2 P4 F9 -71.3(6) . . . . ?
F11 P2 P4 F10 28.5(7) . . . . ?
F11 P2 P4 F12 153.1(5) . . . . ?
F11 P2 P4 P3 42(10) . . . . ?
F11 P3 P4 P2 -139(10) . . . . ?
F11 P3 P4 F7 104.3(5) . . . . ?
F11 P3 P4 F8 -157.5(5) . . . . ?
F11 P3 P4 F9 -73.8(5) . . . . ?
F11 P3 P4 F10 26.9(6) . . . . ?
F11 P3 P4 F12 155.5(5) . . . . ?
P3 P2 F7 P4 -174.9(9) . . . . ?
P3 P2 F8 P4 -178.4(8) . . . . ?
P3 P2 F9 P4 175.6(8) . . . . ?
P3 P2 F10 P4 178.7(8) . . . . ?
P3 P2 F12 P4 -174.1(10) . . . . ?
P3 P2 F11 P4 175.6(10) . . . . ?
P3 F7 P4 P2 -2.3(4) . . . . ?
P3 F7 P4 F8 -88.7(4) . . . . ?
P3 F7 P4 F9 5.0(10) . . . . ?
P3 F7 P4 F10 44.0(3) . . . . ?
P3 F7 P4 F12 -26.7(3) . . . . ?
P3 F7 P4 F11 121.7(5) . . . . ?
P3 F8 P4 P2 -0.8(4) . . . . ?
P3 F8 P4 F7 104.4(4) . . . . ?
P3 F8 P4 F9 -56.5(3) . . . . ?
P3 F8 P4 F10 4.3(4) . . . . ?
P3 F8 P4 F12 27.6(3) . . . . ?
P3 F8 P4 F11 -142.4(9) . . . . ?
P3 F9 P4 P2 2.7(5) . . . . ?
P3 F9 P4 F7 -5.9(12) . . . . ?
P3 F9 P4 F8 90.6(4) . . . . ?
P3 F9 P4 F10 -46.8(4) . . . . ?
P3 F9 P4 F12 25.9(4) . . . . ?
P3 F9 P4 F11 -122.7(5) . . . . ?
P3 F10 P4 P2 0.8(5) . . . . ?
P3 F10 P4 F7 -109.3(5) . . . . ?
P3 F10 P4 F8 -6.0(6) . . . . ?
P3 F10 P4 F9 58.4(4) . . . . ?
P3 F10 P4 F12 -28.1(4) . . . . ?
P3 F10 P4 F11 156.0(5) . . . . ?
P3 F11 P4 P2 1.9(4) . . . . ?
P3 F11 P4 F7 -109.8(5) . . . . ?
P3 F11 P4 F8 135.9(10) . . . . ?
P3 F11 P4 F9 53.2(4) . . . . ?
P3 F11 P4 F10 -19.3(4) . . . . ?
P3 F11 P4 F12 -26.9(6) . . . . ?
P4 P2 F7 P3 174.9(9) . . . . ?
P4 P2 F8 P3 178.4(8) . . . . ?
P4 P2 F9 P3 -175.6(8) . . . . ?
P4 P2 F10 P3 -178.7(8) . . . . ?
P4 P2 F12 P3 174.1(10) . . . . ?
P4 P2 F11 P3 -175.6(10) . . . . ?
P4 F8 P3 P2 0.9(5) . . . . ?
P4 F8 P3 F7 -44.4(3) . . . . ?
P4 F8 P3 F9 84.0(4) . . . . ?
P4 F8 P3 F10 -7.4(7) . . . . ?
P4 F8 P3 F12 -133.0(5) . . . . ?
P4 F8 P3 F11 11.7(3) . . . . ?
P4 F9 P3 P2 -2.1(4) . . . . ?
P4 F9 P3 F7 1.4(3) . . . . ?
P4 F9 P3 F8 -52.6(3) . . . . ?
P4 F9 P3 F10 89.2(5) . . . . ?
P4 F9 P3 F12 -103.2(9) . . . . ?
P4 F9 P3 F11 32.0(3) . . . . ?
P4 F10 P3 P2 -0.5(4) . . . . ?
P4 F10 P3 F7 39.4(3) . . . . ?
P4 F10 P3 F8 5.8(6) . . . . ?
P4 F10 P3 F9 -77.6(5) . . . . ?
P4 F10 P3 F12 113.7(9) . . . . ?
P4 F10 P3 F11 -15.3(3) . . . . ?
P4 F12 P3 P2 2.1(4) . . . . ?
P4 F12 P3 F7 -30.6(4) . . . . ?
P4 F12 P3 F8 36.9(4) . . . . ?
P4 F12 P3 F9 89.4(9) . . . . ?
P4 F12 P3 F10 -105.7(9) . . . . ?
P4 F12 P3 F11 -18.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8_hm4
_database_code_depnum_ccdc_archive 'CCDC 1913149'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_8_hm4               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         75 Note  
RESPONSE: This is caused by the unsuitable data collection
strategy for such a structure with big unit cell.
;
_vrf_PLAT084_8_hm4               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE:The high weighted R factor was caused by the large
amount of disorder and relatively weak reflections.
;
_vrf_PLAT201_8_hm4               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: The 3 atoms are heavily disordered.
;
_vrf_PLAT220_8_hm4               
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.8 Ratio 
RESPONSE: Many atoms in the host molecule are disordered,
particularly in the terminal chain.
;
_vrf_PLAT340_8_hm4               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.01119 Ang.  
RESPONSE: The structure contains large amount of disordered groups.
;
# end Validation Reply Form


_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C80 H104 O12), 2(C28 H42 N2), 4(F6 P), 9(C2 H3 N)'
_chemical_formula_sum            'C234 H319 F24 N13 O24 P4'
_chemical_formula_weight         4277.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 O6 N4 P2 F12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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                   17.6647(7)
_cell_length_b                   24.7902(10)
_cell_length_c                   26.8978(11)
_cell_angle_alpha                76.681(3)
_cell_angle_beta                 82.212(3)
_cell_angle_gamma                86.269(3)
_cell_volume                     11349.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6842
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      25.0450
_cell_measurement_theta_min      3.3770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4564
_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.5085
_exptl_crystal_size_min          0.2199
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.1679
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            65707
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         3.008
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7586   77.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega  -55.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9305  -37.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   25.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7586  -99.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9305   37.0000  150.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0387352000
_diffrn_orient_matrix_UB_12      -0.0070299000
_diffrn_orient_matrix_UB_13      0.0019022000
_diffrn_orient_matrix_UB_21      0.0032002000
_diffrn_orient_matrix_UB_22      -0.0180082000
_diffrn_orient_matrix_UB_23      0.0243369000
_diffrn_orient_matrix_UB_31      -0.0115684000
_diffrn_orient_matrix_UB_32      0.0221785000
_diffrn_orient_matrix_UB_33      0.0122453000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16969
_reflns_number_total             40660
_reflns_odcompleteness_completeness 96.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2976
_refine_ls_number_reflns         40660
_refine_ls_number_restraints     516
_refine_ls_R_factor_all          0.2346
_refine_ls_R_factor_gt           0.1109
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1549P)²+16.2629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2690
_refine_ls_wR_factor_ref         0.3682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H13F,H13G,H13H,H13I,H13D,H13E} of C130, All C(H,H) groups,
   All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H13O,H13P,H13Q,H13L,H13M,H13N} of C132, {H60A,H60B,
  H60C,H60D,H60E,H60F} of C60, {H23C,H23D,H23E,H23F,H23G,H23H} of C232
2. Restrained distances
 C219-C220
 1.4 with sigma of 0.02
 C21C-C22C = C159-C160
 1.54 with sigma of 0.02
 C153-C154 = C154-C155 = C155-C156 = C131-C130 = C158-C159 = C21C-C158
 1.54 with sigma of 0.02
 C63B-C62 = C66-C67 = C67-C68 = C75B-C74 = C219-C220 = C150-C1K = C1J-C1K
 1.54 with sigma of 0.02
 C1K-C149
 2.54 with sigma of 0.01
 C157-C21C = C158-C160 = O22-C158
 2.52 with sigma of 0.04
 H15L-H1JB = H15L-H1JC
 2.2 with sigma of 0.04
 H17G-H68D
 2.2 with sigma of 0.04
 C67-C66 \\sim C66-C67B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N11) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
Uanis(F6) \\sim Ueq, Uanis(F13) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C52) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C175)
\\sim Ueq, Uanis(C218) \\sim Ueq, Uanis(C220) \\sim Ueq, Uanis(C230) \\sim Ueq,
Uanis(F3) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(N5)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63B) \\sim Ueq,
Uanis(C64B) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67B) \\sim Ueq, Uanis(C68B)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C72B) \\sim Ueq, Uanis(C75B) \\sim Ueq, Uanis(C76B) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C138) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C136) \\sim Ueq,
Uanis(C140) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C145) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq,
Uanis(C149) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C153) \\sim Ueq,
Uanis(C157) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C159) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C227) \\sim Ueq, Uanis(C229) \\sim Ueq, Uanis(C231) \\sim Ueq, Uanis(C1J)
\\sim Ueq, Uanis(C1K) \\sim Ueq, Uanis(C5C) \\sim Ueq, Uanis(C6C) \\sim Ueq,
Uanis(C11C) \\sim Ueq, Uanis(C12C) \\sim Ueq, Uanis(C13C) \\sim Ueq,
Uanis(C14C) \\sim Ueq, Uanis(C15C) \\sim Ueq, Uanis(C17C) \\sim Ueq,
Uanis(C18C) \\sim Ueq, Uanis(C19C) \\sim Ueq, Uanis(C21C) \\sim Ueq,
Uanis(C22C) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N14) \\sim Ueq,
Uanis(C221) \\sim Ueq, Uanis(C232) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(N15)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C159) = Uanis(C160)
Uanis(C22C) = Uanis(C21C)
Uanis(C158) = Uanis(C157)
Uanis(C151) = Uanis(C1K)
4. Others
 Fixed Sof: H57A(0.55) H57B(0.55) H57C(0.45) H57D(0.45) C58(0.55) H58A(0.55)
 H58B(0.55) C58B(0.45) H58C(0.45) H58D(0.45) C59(0.55) H59A(0.55) H59B(0.55)
 C59B(0.45) H59C(0.45) H59D(0.45) H60A(0.55) H60B(0.55) H60C(0.55) H60D(0.45)
 H60E(0.45) H60F(0.45) H62A(0.65) H62B(0.65) H62C(0.35) H62D(0.35) C63(0.65)
 H63A(0.65) H63B(0.65) C63B(0.35) H63C(0.35) H63D(0.35) C64(0.65) H64A(0.65)
 H64B(0.65) H64C(0.65) C64B(0.35) H64D(0.35) H64E(0.35) H64F(0.35) H66A(0.65)
 H66B(0.65) H66C(0.35) H66D(0.35) C67(0.65) H67A(0.65) H67B(0.65) C67B(0.35)
 H67C(0.35) H67D(0.35) C68(0.65) H68A(0.65) H68B(0.65) H68C(0.65) C68B(0.35)
 H68D(0.35) H68E(0.35) H68F(0.35) H71A(0.6) H71B(0.6) H71C(0.4) H71D(0.4)
 C72(0.6) H72A(0.6) H72B(0.6) H72C(0.6) C72B(0.4) H72D(0.4) H72E(0.4) H72F(0.4)
 H74A(0.7) H74B(0.7) H74C(0.3) H74D(0.3) C75(0.7) H75A(0.7) H75B(0.7) C75B(0.3)
 H75C(0.3) H75D(0.3) C76(0.7) H76A(0.7) H76B(0.7) H76C(0.7) C76B(0.3) H76D(0.3)
 H76E(0.3) H76F(0.3) C1C(0.6) H1CA(0.6) H1CB(0.6) C1J(0.35) H1JA(0.35)
 H1JB(0.35) H1JC(0.35) C1K(0.35) H1KA(0.35) H1KB(0.35) C2C(0.6) H2CA(0.6)
 H2CB(0.6) C3C(0.6) H3CA(0.6) H3CB(0.6) H3CC(0.6) C4C(0.33333) H4CA(0.33333)
 H4CB(0.33333) C5C(0.33333) H5CA(0.33333) H5CB(0.33333) C6C(0.33333)
 H6CA(0.33333) H6CB(0.33333) H6CC(0.33333) C11C(0.5) H11A(0.5) H11B(0.5)
 C12C(0.5) H12A(0.5) H12B(0.5) C13C(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 C21C(0.5) H21A(0.5) H21B(0.5) C22C(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
 H13F(0.33333) H13G(0.33333) H13H(0.33333) H13I(0.33333) H13D(0.33333)
 H13E(0.33333) C131(0.33333) H13J(0.33333) H13K(0.33333) C132(0.66667)
 H13O(0.33333) H13P(0.33333) H13Q(0.33333) H13L(0.33333) H13M(0.33333)
 H13N(0.33333) H13Z(0.7) HA(0.7) HB(0.3) HC(0.3) C138(0.4) H13(0.4) HD(0.4)
 C139(0.4) H0AA(0.4) HE(0.4) C140(0.4) H14A(0.4) H14B(0.4) H14C(0.4) H14D(0.5)
 H14E(0.5) H14F(0.5) H14G(0.5) C142(0.5) H14H(0.5) H14I(0.5) C143(0.5)
 H14J(0.5) H14K(0.5) C144(0.5) H14L(0.5) H14M(0.5) H14N(0.5) H15A(0.35)
 H15B(0.35) H15C(0.65) H15D(0.65) C151(0.65) H15E(0.65) H15F(0.65) C152(0.65)
 H15G(0.65) H15H(0.65) H15I(0.65) H15U(0.5) H15V(0.5) H15W(0.5) H15X(0.5)
 C159(0.5) H15Y(0.5) HF(0.5) C160(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C14C(0.5)
 H14Z(0.5) HG(0.5) HH(0.5) C15C(0.5) H15Z(0.5) HI(0.5) HJ(0.5) C16C(0.5)
 H16D(0.5) H16E(0.5) H16F(0.5) C17C(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
 C18C(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19C(0.5) H19A(0.5) H19B(0.5)
 H19C(0.5) P4(0.5) P4B(0.5) C233(0.25) C234(0.25) H23L(0.25) H23M(0.25)
 H23N(0.25) N13(0.25) C225(0.75) C226(0.75) H22P(0.75) H22Q(0.75) H22R(0.75)
 N12(0.75) C231(0.4) H23C(0.4) H23D(0.4) H23E(0.4) H23F(0.6) H23G(0.6)
 H23H(0.6) C237(0.6) N14(0.6) N15(0.4)
 Fixed Uiso: C154(0.14) C155(0.16) C156(0.18)
5.a Riding coordinates:
 C22C(H22A,H22B,H22C), C232(H23C,H23D,H23E), C232(H23F,H23G,H23H)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11G,H11H), C12(H12I,H12J), C23(H23A,H23B), C24(H24A,H24B), C35(H35A,
 H35B), C36(H36A,H36B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
 C50(H50A,H50B), C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
  C57(H57A,H57B), C57(H57C,H57D), C58(H58A,H58B), C58B(H58C,H58D), C59(H59A,
 H59B), C59B(H59C,H59D), C61(H61A,H61B), C62(H62A,H62B), C62(H62C,H62D),
 C63(H63A,H63B), C63B(H63C,H63D), C65(H65A,H65B), C66(H66A,H66B), C66(H66C,
 H66D), C67(H67A,H67B), C67B(H67C,H67D), C69(H69A,H69B), C70(H70A,H70B),
 C71(H71A,H71B), C71(H71C,H71D), C73(H73A,H73B), C74(H74A,H74B), C74(H74C,H74D),
  C75(H75A,H75B), C75B(H75C,H75D), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,
 H79B), C1C(H1CA,H1CB), C1K(H1KA,H1KB), C2C(H2CA,H2CB), C4C(H4CA,H4CB),
 C5C(H5CA,H5CB), C11C(H11A,H11B), C12C(H12A,H12B), C21C(H21A,H21B), C91(H91A,
 H91B), C92(H92A,H92B), C103(H10A,H10B), C104(H10C,H10D), C115(H11C,H11D),
 C116(H11E,H11F), C127(H12C,H12D), C128(H12E,H12F), C129(H12G,H12H), C130(H13F,
 H13G), C130(H13H,H13I), C130(H13D,H13E), C131(H13J,H13K), C133(H13R,H13S),
 C134(H13T,H13U), C135(H13V,H13W), C137(H13Z,HA), C137(HB,HC), C138(H13,HD),
 C139(H0AA,HE), C141(H14D,H14E), C141(H14F,H14G), C142(H14H,H14I), C143(H14J,
 H14K), C145(H14O,H14P), C146(H14Q,H14R), C147(H14S,H14T), C149(H14X,H14Y),
 C150(H15A,H15B), C150(H15C,H15D), C151(H15E,H15F), C153(H15J,H15K), C154(H15L,
 H15M), C155(H15N,H15O), C157(H15S,H15T), C158(H15U,H15V), C158(H15W,H15X),
 C159(H15Y,HF), C189(H18D,H18E), C190(H19D,H19E), C191(H19F,H19G), C192(H19H,
 H19I), C193(H19J,H19K), C194(H19L,H19M), C195(H19N,H19O), C206(H20J,H20K),
 C161(H16G,H16H), C162(H16I,H16J), C163(H16K,H16L), C164(H16M,H16N), C165(H16O,
 H16P), C166(H16Q,H16R), C167(H16S,H16T), C178(H17M,H17N)
5.c Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C60(H60D,H60E,H60F)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C19(H19), C20(H20),
 C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C43(H43), C44(H44),
  C87(H87), C88(H88), C89(H89), C90(H90), C95(H95), C96(H96), C99(H99),
 C100(H100), C111(H111), C112(H112), C113(H113), C114(H114), C119(H119),
 C120(H120), C123(H123), C124(H124), C197(H197), C198(H198), C200(H200),
 C201(H201), C208(H208), C209(H209), C211(H211), C212(H212), C169(H169),
 C170(H170), C172(H172), C173(H173), C180(H180), C181(H181), C183(H183),
 C184(H184)
5.e Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C64B(H64D,H64E,
 H64F), C68(H68A,H68B,H68C), C68B(H68D,H68E,H68F), C72(H72A,H72B,H72C),
 C72B(H72D,H72E,H72F), C76(H76A,H76B,H76C), C76B(H76D,H76E,H76F), C80(H80A,H80B,
 H80C), C1J(H1JA,H1JB,H1JC), C3C(H3CA,H3CB,H3CC), C6C(H6CA,H6CB,H6CC),
 C13C(H13A,H13B,H13C), C132(H13O,H13P,H13Q), C132(H13L,H13M,H13N), C136(H13X,
 H13Y,H), C140(H14A,H14B,H14C), C144(H14L,H14M,H14N), C148(H14U,H14V,H14W),
 C152(H15G,H15H,H15I), C156(H15P,H15Q,H15R), C160(H16A,H16B,H16C), C14C(H14Z,HG,
 HH), C15C(H15Z,HI,HJ), C16C(H16D,H16E,H16F), C17C(H17A,H17B,H17C), C18C(H18A,
 H18B,H18C), C19C(H19A,H19B,H19C), C203(H20A,H20B,H20C), C204(H20D,H20E,H20F),
 C205(H20G,H20H,H20I), C175(H17D,H17E,H17F), C176(H17G,H17H,H17I), C177(H17J,
 H17K,H17L), C186(H18F,H18G,H18H), C187(H18I,H18J,H18K), C188(H18L,H18M,H18N),
 C236(H23I,H23J,H23K), C220(H22D,H22E,H22F), C234(H23L,H23M,H23N), C228(H22G,
 H22H,H22I), C230(H23O,H23P,H23Q), C222(H22J,H22K,H22L), C218(H21C,H21D,H21E),
 C224(H22M,H22N,H22O), C226(H22P,H22Q,H22R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.8014(4) 0.3215(2) 0.8050(2) 0.0266(14) Uani 1 1 d . . . . .
C2 C 0.8795(4) 0.3191(2) 0.8049(3) 0.0320(16) Uani 1 1 d . . . . .
C3 C 0.9305(4) 0.3229(2) 0.7589(3) 0.0283(15) Uani 1 1 d . . . . .
C4 C 0.9035(4) 0.3284(2) 0.7126(3) 0.0290(15) Uani 1 1 d . . . . .
C5 C 0.8230(4) 0.3289(2) 0.7108(2) 0.0280(15) Uani 1 1 d . . . . .
C6 C 0.7713(4) 0.3262(2) 0.7571(2) 0.0286(15) Uani 1 1 d . . . . .
C7 C 0.6916(3) 0.3291(2) 0.7539(3) 0.0282(15) Uani 1 1 d . . . . .
H7 H 0.656724 0.327302 0.784350 0.034 Uiso 1 1 calc R . . . .
C8 C 0.6645(4) 0.3342(2) 0.7084(3) 0.0338(16) Uani 1 1 d . . . . .
H8 H 0.610847 0.336172 0.707178 0.041 Uiso 1 1 calc R . . . .
C9 C 0.7138(4) 0.3367(2) 0.6636(3) 0.0357(17) Uani 1 1 d . . . . .
H9 H 0.693897 0.340273 0.631902 0.043 Uiso 1 1 calc R . . . .
C10 C 0.7911(4) 0.3340(2) 0.6647(3) 0.0330(16) Uani 1 1 d . . . . .
H10 H 0.824138 0.335675 0.633436 0.040 Uiso 1 1 calc R . . . .
C11 C 0.9563(4) 0.3399(2) 0.6629(3) 0.0331(16) Uani 1 1 d . . . . .
H11G H 1.010260 0.333607 0.669554 0.040 Uiso 1 1 calc R . . . .
H11H H 0.945602 0.315519 0.640446 0.040 Uiso 1 1 calc R . . . .
C12 C 0.9752(4) 0.4118(3) 0.5862(2) 0.0350(16) Uani 1 1 d . . . . .
H12I H 0.957892 0.386840 0.566465 0.042 Uiso 1 1 calc R . . . .
H12J H 1.031647 0.408586 0.583978 0.042 Uiso 1 1 calc R . . . .
C13 C 0.9499(4) 0.4704(3) 0.5652(3) 0.0313(15) Uani 1 1 d . . . . .
C14 C 0.8923(4) 0.4815(3) 0.5351(3) 0.0405(18) Uani 1 1 d . . . . .
C15 C 0.8662(4) 0.5364(3) 0.5150(3) 0.0392(17) Uani 1 1 d . . . . .
H15 H 0.828064 0.543264 0.492358 0.047 Uiso 1 1 calc R . . . .
C16 C 0.8968(4) 0.5797(3) 0.5286(3) 0.0401(18) Uani 1 1 d . . . . .
H16 H 0.878805 0.616487 0.515550 0.048 Uiso 1 1 calc R . . . .
C17 C 0.9541(4) 0.5707(3) 0.5613(3) 0.0349(17) Uani 1 1 d . . . . .
C18 C 0.9808(3) 0.5149(3) 0.5801(2) 0.0309(15) Uani 1 1 d . . . . .
C19 C 1.0371(4) 0.5064(3) 0.6136(2) 0.0338(16) Uani 1 1 d . . . . .
H19 H 1.057582 0.469918 0.624843 0.041 Uiso 1 1 calc R . . . .
C20 C 1.0637(4) 0.5487(3) 0.6307(3) 0.0428(18) Uani 1 1 d . . . . .
H20 H 1.101283 0.541278 0.653739 0.051 Uiso 1 1 calc R . . . .
C21 C 1.0348(4) 0.6032(3) 0.6139(3) 0.0392(17) Uani 1 1 d . . . . .
C22 C 0.9830(4) 0.6146(3) 0.5795(3) 0.0341(16) Uani 1 1 d . . . . .
C23 C 0.9526(4) 0.6743(3) 0.5623(3) 0.0402(18) Uani 1 1 d . . . . .
H23A H 0.990137 0.700939 0.565403 0.048 Uiso 1 1 calc R . . . .
H23B H 0.942169 0.681862 0.526011 0.048 Uiso 1 1 calc R . . . .
C24 C 0.8636(4) 0.7357(2) 0.5992(3) 0.0333(16) Uani 1 1 d . . . . .
H24A H 0.847999 0.757378 0.566204 0.040 Uiso 1 1 calc R . . . .
H24B H 0.908087 0.753253 0.606965 0.040 Uiso 1 1 calc R . . . .
C25 C 0.7986(4) 0.7335(2) 0.6418(3) 0.0312(16) Uani 1 1 d . . . . .
C26 C 0.7269(4) 0.7550(2) 0.6324(3) 0.0305(15) Uani 1 1 d . . . . .
C27 C 0.6622(3) 0.7470(2) 0.6715(3) 0.0289(15) Uani 1 1 d . . . . .
C28 C 0.6693(3) 0.7158(2) 0.7197(2) 0.0259(14) Uani 1 1 d . . . . .
C29 C 0.7438(4) 0.6938(2) 0.7313(2) 0.0276(15) Uani 1 1 d . . . . .
C30 C 0.8077(3) 0.7040(2) 0.6931(3) 0.0271(15) Uani 1 1 d . . . . .
C31 C 0.8818(4) 0.6840(2) 0.7064(3) 0.0311(16) Uani 1 1 d . . . . .
H31 H 0.925231 0.691801 0.681205 0.037 Uiso 1 1 calc R . . . .
C32 C 0.8910(4) 0.6538(2) 0.7546(3) 0.0339(16) Uani 1 1 d . . . . .
H32 H 0.940660 0.640930 0.762836 0.041 Uiso 1 1 calc R . . . .
C33 C 0.8268(4) 0.6416(3) 0.7922(3) 0.0389(17) Uani 1 1 d . . . . .
H33 H 0.833144 0.619906 0.825560 0.047 Uiso 1 1 calc R . . . .
C34 C 0.7554(4) 0.6609(2) 0.7809(3) 0.0324(16) Uani 1 1 d . . . . .
H34 H 0.712737 0.652250 0.806481 0.039 Uiso 1 1 calc R . . . .
C35 C 0.6004(4) 0.7014(2) 0.7587(3) 0.0319(16) Uani 1 1 d . . . . .
H35A H 0.609245 0.708494 0.792140 0.038 Uiso 1 1 calc R . . . .
H35B H 0.555198 0.723949 0.747003 0.038 Uiso 1 1 calc R . . . .
C36 C 0.5228(4) 0.6249(2) 0.7996(3) 0.0356(17) Uani 1 1 d . . . . .
H36A H 0.475298 0.638751 0.784362 0.043 Uiso 1 1 calc R . . . .
H36B H 0.522524 0.638400 0.831493 0.043 Uiso 1 1 calc R . . . .
C37 C 0.5277(4) 0.5632(3) 0.8112(3) 0.0368(17) Uani 1 1 d . . . . .
C38 C 0.4895(4) 0.5347(3) 0.7831(3) 0.0401(18) Uani 1 1 d . . . . .
C39 C 0.5008(4) 0.4764(3) 0.7900(3) 0.0405(18) Uani 1 1 d . . . . .
H39 H 0.473412 0.456892 0.772019 0.049 Uiso 1 1 calc R . . . .
C40 C 0.5500(4) 0.4484(3) 0.8216(3) 0.0380(18) Uani 1 1 d . . . . .
H40 H 0.557189 0.409495 0.824840 0.046 Uiso 1 1 calc R . . . .
C41 C 0.5921(4) 0.4751(3) 0.8507(3) 0.0353(17) Uani 1 1 d . . . . .
C42 C 0.5785(4) 0.5337(3) 0.8446(3) 0.0394(18) Uani 1 1 d . . . . .
C43 C 0.6200(4) 0.5607(3) 0.8738(3) 0.0426(19) Uani 1 1 d . . . . .
H43 H 0.611748 0.599427 0.871186 0.051 Uiso 1 1 calc R . . . .
C44 C 0.6700(4) 0.5329(3) 0.9046(3) 0.046(2) Uani 1 1 d . . . . .
H44 H 0.696834 0.552278 0.922942 0.055 Uiso 1 1 calc R . . . .
C45 C 0.6834(4) 0.4747(3) 0.9100(3) 0.0423(19) Uani 1 1 d . . . . .
C46 C 0.6436(4) 0.4463(3) 0.8836(3) 0.0360(17) Uani 1 1 d . . . . .
C47 C 0.6613(4) 0.3846(3) 0.8897(3) 0.0397(18) Uani 1 1 d . . . . .
H47A H 0.682368 0.369121 0.922510 0.048 Uiso 1 1 calc R . . . .
H47B H 0.614375 0.364935 0.889536 0.048 Uiso 1 1 calc R . . . .
C48 C 0.7484(4) 0.3229(2) 0.8531(3) 0.0322(16) Uani 1 1 d . . . . .
H48A H 0.707342 0.296192 0.857866 0.039 Uiso 1 1 calc R . . . .
H48B H 0.776581 0.313371 0.883575 0.039 Uiso 1 1 calc R . . . .
C49 C 0.9380(4) 0.2624(3) 0.8741(3) 0.0431(18) Uani 1 1 d . . . . .
H49A H 0.976619 0.248370 0.849438 0.052 Uiso 1 1 calc R . . . .
H49B H 0.895467 0.236407 0.884061 0.052 Uiso 1 1 calc R . . . .
C50 C 0.9728(5) 0.2659(3) 0.9203(3) 0.056(2) Uani 1 1 d . . . . .
H50A H 0.936568 0.285990 0.941674 0.067 Uiso 1 1 calc R . . . .
H50B H 1.019590 0.287603 0.909257 0.067 Uiso 1 1 calc R . . . .
C51 C 0.9932(5) 0.2099(3) 0.9526(3) 0.058(2) Uani 1 1 d . . . . .
H51A H 0.945947 0.188815 0.964915 0.069 Uiso 1 1 calc R . . . .
H51B H 1.027438 0.189093 0.930755 0.069 Uiso 1 1 calc R . . . .
C52 C 1.0315(6) 0.2131(4) 0.9980(4) 0.093(3) Uani 1 1 d . U . . .
H52A H 1.081692 0.229339 0.986102 0.140 Uiso 1 1 calc GR . . . .
H52B H 1.037969 0.175770 1.019430 0.140 Uiso 1 1 calc GR . . . .
H52C H 0.999994 0.236370 1.018295 0.140 Uiso 1 1 calc GR . . . .
C53 C 1.0354(4) 0.3738(3) 0.7674(3) 0.0426(18) Uani 1 1 d . . . . .
H53A H 1.003758 0.386234 0.796260 0.051 Uiso 1 1 calc R . . . .
H53B H 1.031443 0.402678 0.735521 0.051 Uiso 1 1 calc R . . . .
C54 C 1.1168(4) 0.3653(3) 0.7778(3) 0.052(2) Uani 1 1 d . . . . .
H54A H 1.148093 0.353896 0.748199 0.062 Uiso 1 1 calc R . . . .
H54B H 1.120431 0.334861 0.808585 0.062 Uiso 1 1 calc R . . . .
C55 C 1.1493(4) 0.4176(4) 0.7865(4) 0.073(3) Uani 1 1 d . . . . .
H55A H 1.142540 0.448518 0.756518 0.088 Uiso 1 1 calc R . . . .
H55B H 1.119711 0.427620 0.817224 0.088 Uiso 1 1 calc R . . . .
C56 C 1.2324(5) 0.4114(4) 0.7939(5) 0.107(4) Uani 1 1 d . . . . .
H56A H 1.263449 0.412618 0.760579 0.161 Uiso 1 1 calc GR . . . .
H56B H 1.241857 0.375767 0.817415 0.161 Uiso 1 1 calc GR . . . .
H56C H 1.246025 0.441659 0.808439 0.161 Uiso 1 1 calc GR . . . .
C57 C 0.7964(5) 0.4453(4) 0.4944(4) 0.067(3) Uani 1 1 d . U . . .
H57A H 0.814206 0.457639 0.457230 0.080 Uiso 0.55 1 calc R . P A 1
H57B H 0.759998 0.473844 0.505055 0.080 Uiso 0.55 1 calc R . P A 1
H57C H 0.805731 0.476759 0.464345 0.080 Uiso 0.45 1 calc R . P B 2
H57D H 0.749231 0.454005 0.515972 0.080 Uiso 0.45 1 calc R . P B 2
C58 C 0.7592(9) 0.3908(7) 0.5052(8) 0.046(4) Uani 0.55 1 d . U P C 1
H58A H 0.714344 0.394776 0.486013 0.055 Uiso 0.55 1 calc R . P C 1
H58B H 0.740658 0.379672 0.542388 0.055 Uiso 0.55 1 calc R . P C 1
C58B C 0.7873(15) 0.3916(12) 0.4763(11) 0.083(8) Uani 0.45 1 d . . P C 2
H58C H 0.748995 0.398161 0.451669 0.099 Uiso 0.45 1 calc R . P C 2
H58D H 0.836611 0.380501 0.458522 0.099 Uiso 0.45 1 calc R . P C 2
C59 C 0.8146(9) 0.3447(7) 0.4896(8) 0.062(5) Uani 0.55 1 d . . P C 1
H59A H 0.856585 0.336941 0.511438 0.075 Uiso 0.55 1 calc R . P C 1
H59B H 0.837071 0.356502 0.453176 0.075 Uiso 0.55 1 calc R . P C 1
C59B C 0.7646(13) 0.3509(9) 0.5171(8) 0.058(5) Uani 0.45 1 d . U P C 2
H59C H 0.712169 0.359541 0.532211 0.069 Uiso 0.45 1 calc R . P C 2
H59D H 0.799204 0.347386 0.543807 0.069 Uiso 0.45 1 calc R . P C 2
C60 C 0.7664(7) 0.2915(4) 0.4974(4) 0.106(4) Uani 1 1 d . . . . .
H60A H 0.799535 0.261309 0.487855 0.159 Uiso 0.55 1 calc R . P C 1
H60B H 0.744484 0.280345 0.533526 0.159 Uiso 0.55 1 calc R . P C 1
H60C H 0.725057 0.299818 0.475527 0.159 Uiso 0.55 1 calc R . P C 1
H60D H 0.749941 0.261358 0.526693 0.159 Uiso 0.45 1 calc R . P C 2
H60E H 0.731722 0.295284 0.471123 0.159 Uiso 0.45 1 calc R . P C 2
H60F H 0.818467 0.283170 0.482680 0.159 Uiso 0.45 1 calc R . P C 2
C61 C 1.1141(5) 0.6371(3) 0.6648(4) 0.068(3) Uani 1 1 d . . . . .
H61A H 1.162145 0.623095 0.647786 0.081 Uiso 1 1 calc R . . . .
H61B H 1.097260 0.609029 0.696343 0.081 Uiso 1 1 calc R . . . .
C62 C 1.1274(8) 0.6907(5) 0.6785(5) 0.122(4) Uani 1 1 d D U . . .
H62A H 1.082908 0.698169 0.702947 0.146 Uiso 0.65 1 calc R . P D 1
H62B H 1.172388 0.684404 0.697746 0.146 Uiso 0.65 1 calc R . P D 1
H62C H 1.162948 0.679852 0.704910 0.146 Uiso 0.35 1 calc R . P E 2
H62D H 1.158465 0.711536 0.647449 0.146 Uiso 0.35 1 calc R . P E 2
C63 C 1.1391(8) 0.7386(6) 0.6411(6) 0.073(4) Uani 0.65 1 d . U P F 1
H63A H 1.099646 0.741688 0.617612 0.088 Uiso 0.65 1 calc R . P F 1
H63B H 1.189294 0.734481 0.620727 0.088 Uiso 0.65 1 calc R . P F 1
C63B C 1.0793(16) 0.7321(12) 0.6957(14) 0.104(10) Uani 0.35 1 d D U P F 2
H63C H 1.049542 0.716113 0.729257 0.125 Uiso 0.35 1 calc R . P F 2
H63D H 1.043123 0.747577 0.670600 0.125 Uiso 0.35 1 calc R . P F 2
C64 C 1.1375(8) 0.7940(6) 0.6586(6) 0.068(4) Uani 0.65 1 d . U P F 1
H64A H 1.152554 0.824017 0.628848 0.101 Uiso 0.65 1 calc GR . P F 1
H64B H 1.173220 0.790976 0.684114 0.101 Uiso 0.65 1 calc GR . P F 1
H64C H 1.085711 0.802026 0.674093 0.101 Uiso 0.65 1 calc GR . P F 1
C64B C 1.131(2) 0.7786(12) 0.7015(14) 0.092(10) Uani 0.35 1 d . U P F 2
H64D H 1.126722 0.810947 0.673070 0.138 Uiso 0.35 1 calc GR . P F 2
H64E H 1.184214 0.764743 0.700832 0.138 Uiso 0.35 1 calc GR . P F 2
H64F H 1.114156 0.789175 0.734313 0.138 Uiso 0.35 1 calc GR . P F 2
C65 C 0.7209(5) 0.8408(3) 0.5728(3) 0.055(2) Uani 1 1 d . . . . .
H65A H 0.771640 0.848886 0.580473 0.066 Uiso 1 1 calc R . . . .
H65B H 0.681497 0.856426 0.595942 0.066 Uiso 1 1 calc R . . . .
C66 C 0.7123(7) 0.8679(5) 0.5193(4) 0.101(4) Uani 1 1 d D U . . .
H66A H 0.660842 0.859466 0.513124 0.122 Uiso 0.65 1 calc R . P G 1
H66B H 0.712330 0.908352 0.516676 0.122 Uiso 0.65 1 calc R . P G 1
H66C H 0.688521 0.905238 0.518708 0.122 Uiso 0.35 1 calc R . P H 2
H66D H 0.763949 0.872864 0.499694 0.122 Uiso 0.35 1 calc R . P H 2
C67 C 0.7629(8) 0.8566(6) 0.4795(6) 0.094(6) Uani 0.65 1 d D . P I 1
H67A H 0.753306 0.819419 0.474495 0.113 Uiso 0.65 1 calc R . P I 1
H67B H 0.815549 0.855861 0.488398 0.113 Uiso 0.65 1 calc R . P I 1
C67B C 0.6681(15) 0.8395(11) 0.4934(11) 0.082(8) Uani 0.35 1 d D U P I 2
H67C H 0.613277 0.844522 0.505704 0.098 Uiso 0.35 1 calc R . P I 2
H67D H 0.681558 0.799361 0.502314 0.098 Uiso 0.35 1 calc R . P I 2
C68 C 0.7562(10) 0.9011(8) 0.4272(6) 0.109(6) Uani 0.65 1 d D U P I 1
H68A H 0.799939 0.896052 0.401875 0.164 Uiso 0.65 1 calc GR . P I 1
H68B H 0.755954 0.938473 0.433522 0.164 Uiso 0.65 1 calc GR . P I 1
H68C H 0.708709 0.896107 0.414023 0.164 Uiso 0.65 1 calc GR . P I 1
C68B C 0.681(3) 0.8612(17) 0.4311(16) 0.144(14) Uani 0.35 1 d . U P I 2
H68D H 0.715404 0.834843 0.416052 0.216 Uiso 0.35 1 calc DGR . P I 2
H68E H 0.704338 0.897650 0.422239 0.216 Uiso 0.35 1 calc GR . P I 2
H68F H 0.632021 0.864272 0.417578 0.216 Uiso 0.35 1 calc GR . P I 2
C69 C 0.5500(4) 0.7414(4) 0.6345(4) 0.058(2) Uani 1 1 d . . . . .
H69A H 0.545823 0.702664 0.654589 0.070 Uiso 1 1 calc R . . . .
H69B H 0.576375 0.740855 0.599708 0.070 Uiso 1 1 calc R . . . .
C70 C 0.4731(5) 0.7675(5) 0.6304(4) 0.091(3) Uani 1 1 d . U . . .
H70A H 0.445316 0.747110 0.611394 0.109 Uiso 1 1 calc R . . . .
H70B H 0.478707 0.805902 0.609608 0.109 Uiso 1 1 calc R . . . .
C71 C 0.4244(6) 0.7698(5) 0.6810(5) 0.097(4) Uani 1 1 d . U . . .
H71A H 0.430210 0.733475 0.705202 0.116 Uiso 0.6 1 calc R . P J 1
H71B H 0.445360 0.797965 0.695695 0.116 Uiso 0.6 1 calc R . P J 1
H71C H 0.460361 0.769112 0.706405 0.116 Uiso 0.4 1 calc R . P K 2
H71D H 0.398095 0.806808 0.675852 0.116 Uiso 0.4 1 calc R . P K 2
C72 C 0.3426(8) 0.7826(8) 0.6793(8) 0.093(6) Uani 0.6 1 d . U P L 1
H72A H 0.334515 0.822333 0.665068 0.140 Uiso 0.6 1 calc GR . P L 1
H72B H 0.315318 0.772681 0.714221 0.140 Uiso 0.6 1 calc GR . P L 1
H72C H 0.323165 0.761326 0.657507 0.140 Uiso 0.6 1 calc GR . P L 1
C72B C 0.3750(18) 0.7357(11) 0.7025(13) 0.108(10) Uani 0.4 1 d . U P L 2
H72D H 0.347644 0.726308 0.676417 0.162 Uiso 0.4 1 calc GR . P L 2
H72E H 0.338753 0.751903 0.726443 0.162 Uiso 0.4 1 calc GR . P L 2
H72F H 0.399580 0.702117 0.721413 0.162 Uiso 0.4 1 calc GR . P L 2
C73 C 0.3993(5) 0.5389(4) 0.7220(4) 0.065(3) Uani 1 1 d . . . . .
H73A H 0.362993 0.513232 0.745697 0.078 Uiso 1 1 calc R . . . .
H73B H 0.434188 0.517419 0.701108 0.078 Uiso 1 1 calc R . . . .
C74 C 0.3573(6) 0.5828(4) 0.6881(4) 0.079(3) Uani 1 1 d D . . . .
H74A H 0.392474 0.613343 0.672178 0.095 Uiso 0.7 1 calc R . P M 1
H74B H 0.315147 0.597946 0.709698 0.095 Uiso 0.7 1 calc R . P M 1
H74C H 0.314222 0.566274 0.677607 0.095 Uiso 0.3 1 calc R . P N 2
H74D H 0.335708 0.610771 0.707616 0.095 Uiso 0.3 1 calc R . P N 2
C75 C 0.3238(7) 0.5651(6) 0.6453(6) 0.082(4) Uani 0.7 1 d . . P O 1
H75A H 0.298057 0.597508 0.624376 0.098 Uiso 0.7 1 calc R . P O 1
H75B H 0.365373 0.551172 0.622400 0.098 Uiso 0.7 1 calc R . P O 1
C75B C 0.4059(16) 0.6105(12) 0.6419(10) 0.074(9) Uani 0.3 1 d D U P O 2
H75C H 0.444690 0.632381 0.651056 0.089 Uiso 0.3 1 calc R . P O 2
H75D H 0.432348 0.583015 0.623488 0.089 Uiso 0.3 1 calc R . P O 2
C76 C 0.2671(7) 0.5203(6) 0.6676(6) 0.087(5) Uani 0.7 1 d . . P O 1
H76A H 0.241549 0.512520 0.640028 0.131 Uiso 0.7 1 calc GR . P O 1
H76B H 0.228925 0.532784 0.692997 0.131 Uiso 0.7 1 calc GR . P O 1
H76C H 0.293896 0.486590 0.684401 0.131 Uiso 0.7 1 calc GR . P O 1
C76B C 0.3547(18) 0.6462(13) 0.6106(14) 0.084(10) Uani 0.3 1 d . U P O 2
H76D H 0.384378 0.669116 0.580643 0.126 Uiso 0.3 1 calc GR . P O 2
H76E H 0.324781 0.670175 0.630863 0.126 Uiso 0.3 1 calc GR . P O 2
H76F H 0.320186 0.623596 0.599007 0.126 Uiso 0.3 1 calc GR . P O 2
C77 C 0.7345(5) 0.4495(4) 0.9903(3) 0.061(2) Uani 1 1 d . . . . .
H77A H 0.683503 0.437601 1.008067 0.074 Uiso 1 1 calc R . . . .
H77B H 0.740112 0.488293 0.992540 0.074 Uiso 1 1 calc R . . . .
C78 C 0.7935(6) 0.4141(4) 1.0163(4) 0.071(3) Uani 1 1 d . . . . .
H78A H 0.841436 0.434761 1.007399 0.085 Uiso 1 1 calc R . . . .
H78B H 0.778634 0.409831 1.053806 0.085 Uiso 1 1 calc R . . . .
C79 C 0.8115(7) 0.3593(5) 1.0071(5) 0.109(4) Uani 1 1 d . U . . .
H79A H 0.827037 0.362892 0.969749 0.131 Uiso 1 1 calc R . . . .
H79B H 0.764291 0.337836 1.016484 0.131 Uiso 1 1 calc R . . . .
C80 C 0.8729(6) 0.3267(4) 1.0355(4) 0.092(3) Uani 1 1 d . U . . .
H80A H 0.922912 0.340927 1.019210 0.138 Uiso 1 1 calc GR . . . .
H80B H 0.871100 0.287574 1.034521 0.138 Uiso 1 1 calc GR . . . .
H80C H 0.864954 0.330392 1.071364 0.138 Uiso 1 1 calc GR . . . .
O1 O 0.9415(2) 0.39739(16) 0.63899(16) 0.0313(10) Uani 1 1 d . . . . .
O2 O 0.8825(2) 0.67886(16) 0.59641(17) 0.0311(10) Uani 1 1 d . . . . .
O3 O 0.5885(2) 0.64404(16) 0.76380(17) 0.0318(11) Uani 1 1 d . . . . .
O4 O 0.7166(2) 0.37879(15) 0.84668(16) 0.0308(10) Uani 1 1 d . . . . .
O5 O 0.9096(2) 0.31727(16) 0.85042(18) 0.0363(11) Uani 1 1 d . . . . .
O6 O 1.0084(2) 0.32194(16) 0.76182(18) 0.0362(11) Uani 1 1 d . . . . .
O7 O 0.8603(3) 0.4367(2) 0.5239(2) 0.0586(15) Uani 1 1 d . . . . .
O8 O 1.0568(3) 0.6468(2) 0.6310(2) 0.0515(14) Uani 1 1 d . . . . .
O9 O 0.7137(3) 0.78259(18) 0.58283(17) 0.0390(11) Uani 1 1 d . . . . .
O10 O 0.5931(2) 0.77208(17) 0.65939(18) 0.0359(11) Uani 1 1 d . . . . .
O11 O 0.4425(3) 0.5657(2) 0.7508(2) 0.0525(14) Uani 1 1 d . . . . .
O12 O 0.7389(3) 0.4472(2) 0.9382(2) 0.0520(14) Uani 1 1 d . . . . .
C1C C 0.7123(8) 1.1176(6) 1.0261(5) 0.047(3) Uani 0.6 1 d . . P P 1
H1CA H 0.662743 1.132975 1.039747 0.057 Uiso 0.6 1 calc R . P P 1
H1CB H 0.745998 1.109524 1.053708 0.057 Uiso 0.6 1 calc R . P P 1
C1J C 1.0371(17) 0.8616(12) 0.8699(10) 0.111(11) Uani 0.35 1 d D U P Q 1
H1JA H 0.998682 0.844940 0.898167 0.167 Uiso 0.35 1 calc GR . P Q 1
H1JB H 1.019294 0.899034 0.853853 0.167 Uiso 0.35 1 calc DGR . P Q 1
H1JC H 1.085375 0.863664 0.883421 0.167 Uiso 0.35 1 calc DGR . P Q 1
C1K C 1.0497(10) 0.8253(8) 0.8291(9) 0.073(4) Uani 0.35 1 d D U P Q 1
H1KA H 1.104575 0.822530 0.815956 0.087 Uiso 0.35 1 calc R . P Q 1
H1KB H 1.020880 0.841564 0.799685 0.087 Uiso 0.35 1 calc R . P Q 1
C2C C 0.7496(8) 1.1599(5) 0.9790(5) 0.039(3) Uani 0.6 1 d . . P P 1
H2CA H 0.715464 1.168098 0.951681 0.047 Uiso 0.6 1 calc R . P P 1
H2CB H 0.798570 1.143979 0.965059 0.047 Uiso 0.6 1 calc R . P P 1
C3C C 0.7645(10) 1.2152(8) 0.9953(9) 0.055(5) Uani 0.6 1 d . . P P 1
H3CA H 0.793560 1.240063 0.966397 0.082 Uiso 0.6 1 calc GR . P P 1
H3CB H 0.793806 1.206378 1.024786 0.082 Uiso 0.6 1 calc GR . P P 1
H3CC H 0.715538 1.233321 1.004846 0.082 Uiso 0.6 1 calc GR . P P 1
C4C C 0.4821(15) 1.1993(10) 0.5756(10) 0.056(7) Uani 0.3333 1 d . . P R 2
H4CA H 0.434268 1.196610 0.599778 0.068 Uiso 0.3333 1 calc R . P R 2
H4CB H 0.513996 1.165458 0.586950 0.068 Uiso 0.3333 1 calc R . P R 2
C5C C 0.5174(16) 1.3059(11) 0.5419(12) 0.076(8) Uani 0.3333 1 d . U P R 3
H5CA H 0.568559 1.322034 0.532809 0.091 Uiso 0.3333 1 calc R . P R 3
H5CB H 0.482273 1.331294 0.558303 0.091 Uiso 0.3333 1 calc R . P R 3
C6C C 0.4858(16) 1.2960(12) 0.4916(11) 0.073(8) Uani 0.3333 1 d . U P R 3
H6CA H 0.469478 1.331722 0.470789 0.110 Uiso 0.3333 1 calc GR . P R 3
H6CB H 0.442194 1.271663 0.501976 0.110 Uiso 0.3333 1 calc GR . P R 3
H6CC H 0.526379 1.278724 0.471193 0.110 Uiso 0.3333 1 calc GR . P R 3
C11C C 0.3748(14) 0.8198(10) 0.8130(10) 0.065(7) Uani 0.5 1 d . U P S 2
H11A H 0.350683 0.822687 0.781334 0.079 Uiso 0.5 1 calc R . P S 2
H11B H 0.427828 0.804789 0.807691 0.079 Uiso 0.5 1 calc R . P S 2
C12C C 0.3312(12) 0.7849(9) 0.8570(9) 0.074(6) Uani 0.5 1 d . U P S 2
H12A H 0.277581 0.798852 0.862563 0.089 Uiso 0.5 1 calc R . P S 2
H12B H 0.355186 0.780657 0.888950 0.089 Uiso 0.5 1 calc R . P S 2
C13C C 0.3376(13) 0.7272(9) 0.8360(11) 0.094(7) Uani 0.5 1 d . U P S 2
H13A H 0.346906 0.736122 0.798349 0.141 Uiso 0.5 1 calc GR . P S 2
H13B H 0.289695 0.707562 0.847333 0.141 Uiso 0.5 1 calc GR . P S 2
H13C H 0.379901 0.703597 0.849984 0.141 Uiso 0.5 1 calc GR . P S 2
C21C C 0.7332(17) 1.1472(10) 0.4379(11) 0.171(10) Uani 0.5 1 d D U P T 1
H21A H 0.787701 1.148318 0.442620 0.205 Uiso 0.5 1 calc R . P T 1
H21B H 0.727058 1.154123 0.400933 0.205 Uiso 0.5 1 calc R . P T 1
C22C C 0.6836(18) 1.1815(14) 0.4653(14) 0.171(10) Uani 0.5 1 d D U P T 1
H22A H 0.649050 1.158504 0.490852 0.256 Uiso 0.5 1 d R . P T 1
H22B H 0.655040 1.207614 0.442102 0.256 Uiso 0.5 1 d R . P T 1
H22C H 0.714170 1.201034 0.481792 0.256 Uiso 0.5 1 d R . P T 1
C81 C 0.6909(4) 1.1965(2) 0.6935(3) 0.0309(16) Uani 1 1 d . . . . .
C82 C 0.6128(4) 1.1980(2) 0.6951(3) 0.0304(15) Uani 1 1 d . . . . .
C83 C 0.5649(4) 1.1941(2) 0.7420(3) 0.0304(15) Uani 1 1 d . . . . .
C84 C 0.5941(4) 1.1882(2) 0.7878(2) 0.0278(15) Uani 1 1 d . . . . .
C85 C 0.6754(3) 1.1881(2) 0.7870(2) 0.0237(14) Uani 1 1 d . . . . .
C86 C 0.7241(4) 1.1914(2) 0.7402(3) 0.0295(15) Uani 1 1 d . . . . .
C87 C 0.8049(4) 1.1886(2) 0.7401(3) 0.0308(15) Uani 1 1 d . . . . .
H87 H 0.837515 1.190973 0.708593 0.037 Uiso 1 1 calc R . . . .
C88 C 0.8358(4) 1.1825(2) 0.7855(3) 0.0337(16) Uani 1 1 d . . . . .
H88 H 0.889753 1.180688 0.785282 0.040 Uiso 1 1 calc R . . . .
C89 C 0.7873(4) 1.1788(2) 0.8322(3) 0.0311(16) Uani 1 1 d . . . . .
H89 H 0.808908 1.174377 0.863427 0.037 Uiso 1 1 calc R . . . .
C90 C 0.7097(3) 1.1815(2) 0.8332(2) 0.0232(14) Uani 1 1 d . . . . .
H90 H 0.678022 1.178895 0.865144 0.028 Uiso 1 1 calc R . . . .
C91 C 0.5437(3) 1.1765(2) 0.8385(3) 0.0289(15) Uani 1 1 d . . . . .
H91A H 0.556538 1.200165 0.860990 0.035 Uiso 1 1 calc R . . . .
H91B H 0.489151 1.183388 0.833279 0.035 Uiso 1 1 calc R . . . .
C92 C 0.5270(4) 1.1033(3) 0.9144(3) 0.0363(17) Uani 1 1 d . . . . .
H92A H 0.470636 1.108070 0.917930 0.044 Uiso 1 1 calc R . . . .
H92B H 0.547372 1.126707 0.934449 0.044 Uiso 1 1 calc R . . . .
C93 C 0.5505(4) 1.0430(2) 0.9334(3) 0.0317(16) Uani 1 1 d . . . . .
C94 C 0.6083(4) 1.0295(3) 0.9637(3) 0.0347(16) Uani 1 1 d . . . . .
C95 C 0.6300(4) 0.9737(2) 0.9829(3) 0.0348(16) Uani 1 1 d . . . . .
H95 H 0.668252 0.965005 1.005432 0.042 Uiso 1 1 calc R . . . .
C96 C 0.5964(4) 0.9320(3) 0.9694(2) 0.0304(15) Uani 1 1 d . . . . .
H96 H 0.612386 0.894615 0.982406 0.036 Uiso 1 1 calc R . . . .
C97 C 0.5382(3) 0.9430(2) 0.9365(2) 0.0271(14) Uani 1 1 d . . . . .
C98 C 0.5151(4) 1.0002(3) 0.9187(3) 0.0326(16) Uani 1 1 d . . . . .
C99 C 0.4589(4) 1.0122(3) 0.8848(3) 0.0398(17) Uani 1 1 d . . . . .
H99 H 0.442060 1.049553 0.872994 0.048 Uiso 1 1 calc R . . . .
C100 C 0.4284(4) 0.9712(3) 0.8685(3) 0.0434(18) Uani 1 1 d . . . . .
H100 H 0.390238 0.980283 0.845958 0.052 Uiso 1 1 calc R . . . .
C101 C 0.4529(4) 0.9154(3) 0.8848(3) 0.0419(18) Uani 1 1 d . . . . .
C102 C 0.5057(4) 0.9009(3) 0.9189(3) 0.0355(17) Uani 1 1 d . . . . .
C103 C 0.5323(4) 0.8410(2) 0.9349(3) 0.0370(17) Uani 1 1 d . . . . .
H10A H 0.537872 0.831241 0.972126 0.044 Uiso 1 1 calc R . . . .
H10B H 0.495149 0.816211 0.928176 0.044 Uiso 1 1 calc R . . . .
C104 C 0.6243(4) 0.7788(2) 0.9010(3) 0.0344(16) Uani 1 1 d . . . . .
H10C H 0.579663 0.761459 0.893243 0.041 Uiso 1 1 calc R . . . .
H10D H 0.640375 0.756754 0.933740 0.041 Uiso 1 1 calc R . . . .
C105 C 0.6894(4) 0.7823(2) 0.8576(3) 0.0309(16) Uani 1 1 d . . . . .
C106 C 0.7613(4) 0.7620(2) 0.8669(3) 0.0358(17) Uani 1 1 d . . . . .
C107 C 0.8239(4) 0.7703(2) 0.8269(3) 0.0306(16) Uani 1 1 d . . . . .
C108 C 0.8153(4) 0.8019(2) 0.7786(3) 0.0344(17) Uani 1 1 d . . . . .
C109 C 0.7403(4) 0.8221(2) 0.7673(3) 0.0309(16) Uani 1 1 d . . . . .
C110 C 0.6763(4) 0.8115(2) 0.8063(3) 0.0310(16) Uani 1 1 d . . . . .
C111 C 0.6027(4) 0.8310(2) 0.7946(3) 0.0338(16) Uani 1 1 d . . . . .
H111 H 0.559939 0.823009 0.820328 0.041 Uiso 1 1 calc R . . . .
C112 C 0.5925(4) 0.8614(3) 0.7465(3) 0.0416(18) Uani 1 1 d . . . . .
H112 H 0.542433 0.873907 0.738959 0.050 Uiso 1 1 calc R . . . .
C113 C 0.6542(5) 0.8741(3) 0.7085(3) 0.047(2) Uani 1 1 d . . . . .
H113 H 0.646225 0.896038 0.675551 0.057 Uiso 1 1 calc R . . . .
C114 C 0.7276(4) 0.8549(3) 0.7182(3) 0.0392(18) Uani 1 1 d . . . . .
H114 H 0.769460 0.863829 0.691894 0.047 Uiso 1 1 calc R . . . .
C115 C 0.8835(4) 0.8160(2) 0.7384(3) 0.0363(17) Uani 1 1 d . . . . .
H11C H 0.929738 0.794714 0.750039 0.044 Uiso 1 1 calc R . . . .
H11D H 0.874282 0.807467 0.705597 0.044 Uiso 1 1 calc R . . . .
C116 C 0.9570(4) 0.8948(3) 0.6947(3) 0.051(2) Uani 1 1 d . . . . .
H11E H 0.956233 0.881349 0.662874 0.061 Uiso 1 1 calc R . . . .
H11F H 1.005631 0.881953 0.708754 0.061 Uiso 1 1 calc R . . . .
C117 C 0.9492(4) 0.9565(3) 0.6837(3) 0.0428(19) Uani 1 1 d . . . . .
C118 C 0.9854(4) 0.9855(3) 0.7106(3) 0.0473(19) Uani 1 1 d . . . . .
C119 C 0.9747(4) 1.0437(3) 0.7040(3) 0.0458(19) Uani 1 1 d . . . . .
H119 H 1.000739 1.063147 0.722696 0.055 Uiso 1 1 calc R . . . .
C120 C 0.9266(4) 1.0715(3) 0.6704(3) 0.047(2) Uani 1 1 d . . . . .
H120 H 0.919241 1.110512 0.666409 0.056 Uiso 1 1 calc R . . . .
C121 C 0.8875(4) 1.0447(3) 0.6415(3) 0.0413(19) Uani 1 1 d . . . . .
C122 C 0.9005(4) 0.9863(3) 0.6485(3) 0.0426(19) Uani 1 1 d . . . . .
C123 C 0.8614(5) 0.9597(3) 0.6174(4) 0.055(2) Uani 1 1 d . . . . .
H123 H 0.868644 0.920800 0.620693 0.066 Uiso 1 1 calc R . . . .
C124 C 0.8153(5) 0.9879(4) 0.5841(4) 0.072(3) Uani 1 1 d . . . . .
H124 H 0.790589 0.968819 0.564338 0.087 Uiso 1 1 calc R . . . .
C125 C 0.8029(5) 1.0463(4) 0.5780(4) 0.061(2) Uani 1 1 d . . . . .
C126 C 0.8383(4) 1.0750(3) 0.6054(3) 0.0449(19) Uani 1 1 d . . . . .
C127 C 0.8199(4) 1.1353(3) 0.6019(3) 0.0452(19) Uani 1 1 d . . . . .
H12C H 0.867244 1.155516 0.599216 0.054 Uiso 1 1 calc R . . . .
H12D H 0.793958 1.151112 0.571069 0.054 Uiso 1 1 calc R . . . .
C128 C 0.7415(4) 1.1953(2) 0.6439(3) 0.0331(16) Uani 1 1 d . . . . .
H12E H 0.711703 1.206831 0.614369 0.040 Uiso 1 1 calc R . . . .
H12F H 0.783834 1.221007 0.639043 0.040 Uiso 1 1 calc R . . . .
C129 C 0.5507(5) 1.2515(3) 0.6265(3) 0.051(2) Uani 1 1 d . . . . .
H12G H 0.591649 1.278750 0.617983 0.062 Uiso 1 1 calc R . . . .
H12H H 0.509001 1.264554 0.649801 0.062 Uiso 1 1 calc R . . . .
C130 C 0.5219(6) 1.2463(4) 0.5795(4) 0.086(3) Uani 1 1 d D U . . .
H13F H 0.487508 1.279115 0.569760 0.104 Uiso 0.3333 1 calc R . P R 2
H13G H 0.566314 1.250253 0.552393 0.104 Uiso 0.3333 1 calc R . P R 2
H13H H 0.470478 1.230457 0.588094 0.104 Uiso 0.3333 1 calc R . P R 3
H13I H 0.556318 1.221064 0.562431 0.104 Uiso 0.3333 1 calc R . P R 3
H13D H 0.465638 1.247889 0.588288 0.104 Uiso 0.3333 1 calc R . P R 1
H13E H 0.534482 1.281875 0.555005 0.104 Uiso 0.3333 1 calc R . P R 1
C131 C 0.5348(17) 1.2060(11) 0.5482(11) 0.072(8) Uani 0.3333 1 d D U P R 1
H13J H 0.548680 1.169622 0.569874 0.086 Uiso 0.3333 1 calc R . P R 1
H13K H 0.578376 1.217191 0.521198 0.086 Uiso 0.3333 1 calc R . P R 1
C132 C 0.4619(9) 1.1999(6) 0.5219(6) 0.083(5) Uani 0.6667 1 d . . P . .
H13O H 0.481698 1.165587 0.511858 0.124 Uiso 0.3333 1 calc GR . P R 2
H13P H 0.484890 1.231804 0.497118 0.124 Uiso 0.3333 1 calc GR . P R 2
H13Q H 0.406249 1.202697 0.522389 0.124 Uiso 0.3333 1 calc GR . P R 2
H13L H 0.435994 1.165970 0.540416 0.124 Uiso 0.3333 1 calc GR . P R 1
H13M H 0.477705 1.197895 0.486007 0.124 Uiso 0.3333 1 calc GR . P R 1
H13N H 0.426921 1.232051 0.523032 0.124 Uiso 0.3333 1 calc GR . P R 1
C133 C 0.4564(4) 1.1447(3) 0.7372(3) 0.0418(18) Uani 1 1 d . . . . .
H13R H 0.459189 1.116449 0.769632 0.050 Uiso 1 1 calc R . . . .
H13S H 0.487319 1.130633 0.708951 0.050 Uiso 1 1 calc R . . . .
C134 C 0.3751(4) 1.1542(3) 0.7265(3) 0.050(2) Uani 1 1 d . . . . .
H13T H 0.372788 1.182545 0.694008 0.060 Uiso 1 1 calc R . . . .
H13U H 0.344743 1.168807 0.754576 0.060 Uiso 1 1 calc R . . . .
C135 C 0.3396(4) 1.1004(4) 0.7219(4) 0.070(3) Uani 1 1 d . U . . .
H13V H 0.369038 1.087355 0.692615 0.085 Uiso 1 1 calc R . . . .
H13W H 0.345927 1.071658 0.753503 0.085 Uiso 1 1 calc R . . . .
C136 C 0.2577(6) 1.1049(5) 0.7144(5) 0.103(4) Uani 1 1 d . U . . .
H13X H 0.249796 1.134861 0.684452 0.154 Uiso 1 1 calc GR . . . .
H13Y H 0.226946 1.113026 0.745112 0.154 Uiso 1 1 calc GR . . . .
H H 0.242290 1.069818 0.708584 0.154 Uiso 1 1 calc GR . . . .
C137 C 0.6997(4) 1.0625(3) 1.0081(3) 0.053(2) Uani 1 1 d . . . . .
H13Z H 0.748176 1.049943 0.990390 0.064 Uiso 0.7 1 calc R . P P 1
HA H 0.683226 1.032707 1.038403 0.064 Uiso 0.7 1 calc R . P P 1
HB H 0.736006 1.032036 1.001504 0.064 Uiso 0.3 1 calc R . P P 2
HC H 0.677128 1.054190 1.044662 0.064 Uiso 0.3 1 calc R . P P 2
C138 C 0.7366(12) 1.1190(9) 0.9919(10) 0.047(5) Uani 0.4 1 d . U P P 2
H13 H 0.782564 1.117176 1.009671 0.056 Uiso 0.4 1 calc R . P P 2
HD H 0.753618 1.126647 0.954453 0.056 Uiso 0.4 1 calc R . P P 2
C139 C 0.6879(17) 1.1641(10) 1.0029(12) 0.087(8) Uani 0.4 1 d . . P P 2
H0AA H 0.668883 1.155710 1.040088 0.104 Uiso 0.4 1 calc R . P P 2
HE H 0.643168 1.167166 0.983765 0.104 Uiso 0.4 1 calc R . P P 2
C140 C 0.7263(15) 1.2198(13) 0.9890(13) 0.067(9) Uani 0.4 1 d . U P P 2
H14A H 0.725054 1.236346 0.952298 0.100 Uiso 0.4 1 calc GR . P P 2
H14B H 0.779531 1.214276 0.996191 0.100 Uiso 0.4 1 calc GR . P P 2
H14C H 0.699056 1.244600 1.009495 0.100 Uiso 0.4 1 calc GR . P P 2
C141 C 0.3735(5) 0.8865(4) 0.8294(4) 0.076(3) Uani 1 1 d . . . . .
H14D H 0.329303 0.908125 0.842482 0.091 Uiso 0.5 1 calc R . P S 1
H14E H 0.399117 0.910267 0.797652 0.091 Uiso 0.5 1 calc R . P S 1
H14F H 0.392356 0.915915 0.799477 0.091 Uiso 0.5 1 calc R . P S 2
H14G H 0.322003 0.897375 0.844253 0.091 Uiso 0.5 1 calc R . P S 2
C142 C 0.3464(13) 0.8397(9) 0.8168(10) 0.065(7) Uani 0.5 1 d . . P S 1
H14H H 0.390245 0.814490 0.809605 0.078 Uiso 0.5 1 calc R . P S 1
H14I H 0.321289 0.851770 0.785150 0.078 Uiso 0.5 1 calc R . P S 1
C143 C 0.2925(16) 0.8096(11) 0.8578(12) 0.115(10) Uani 0.5 1 d . U P S 1
H14J H 0.243965 0.831659 0.860881 0.138 Uiso 0.5 1 calc R . P S 1
H14K H 0.313664 0.802436 0.890993 0.138 Uiso 0.5 1 calc R . P S 1
C144 C 0.2769(18) 0.7503(12) 0.8432(12) 0.152(11) Uani 0.5 1 d . U P S 1
H14L H 0.295484 0.752139 0.806888 0.227 Uiso 0.5 1 calc GR . P S 1
H14M H 0.221927 0.743812 0.849382 0.227 Uiso 0.5 1 calc GR . P S 1
H14N H 0.303983 0.719968 0.864808 0.227 Uiso 0.5 1 calc GR . P S 1
C145 C 0.7679(5) 0.6752(3) 0.9262(3) 0.0462(19) Uani 1 1 d . U . . .
H14O H 0.809339 0.658377 0.905460 0.055 Uiso 1 1 calc R . . . .
H14P H 0.718170 0.666228 0.917525 0.055 Uiso 1 1 calc R . . . .
C146 C 0.7729(6) 0.6536(4) 0.9819(4) 0.072(3) Uani 1 1 d . U . . .
H14Q H 0.728711 0.669557 1.001180 0.087 Uiso 1 1 calc R . . . .
H14R H 0.766567 0.612974 0.989570 0.087 Uiso 1 1 calc R . . . .
C147 C 0.8379(7) 0.6628(5) 1.0014(5) 0.107(4) Uani 1 1 d . U . . .
H14S H 0.847509 0.703026 0.991991 0.128 Uiso 1 1 calc R . . . .
H14T H 0.882171 0.643429 0.985517 0.128 Uiso 1 1 calc R . . . .
C148 C 0.8316(8) 0.6419(5) 1.0628(5) 0.127(4) Uani 1 1 d . U . . .
H14U H 0.826196 0.601576 1.072264 0.190 Uiso 1 1 calc GR . . . .
H14V H 0.786898 0.659965 1.078787 0.190 Uiso 1 1 calc GR . . . .
H14W H 0.877893 0.651260 1.074935 0.190 Uiso 1 1 calc GR . . . .
C149 C 0.9339(5) 0.7713(4) 0.8679(4) 0.081(3) Uani 1 1 d D U . . .
H14X H 0.915359 0.756035 0.904590 0.097 Uiso 1 1 calc R . . U 2
H14Y H 0.921935 0.811729 0.860469 0.097 Uiso 1 1 calc R . . U 2
C150 C 1.0170(6) 0.7622(4) 0.8598(4) 0.093(3) Uani 1 1 d D . . . .
H15A H 1.031126 0.734648 0.838386 0.112 Uiso 0.35 1 calc R . P Q 1
H15B H 1.037884 0.749041 0.893043 0.112 Uiso 0.35 1 calc R . P Q 1
H15C H 1.039360 0.793698 0.868908 0.112 Uiso 0.65 1 calc R . P Q 2
H15D H 1.029070 0.728756 0.886118 0.112 Uiso 0.65 1 calc R . P Q 2
C151 C 1.0596(8) 0.7554(6) 0.8128(6) 0.073(4) Uani 0.65 1 d . . P Q 2
H15E H 1.060571 0.791843 0.788023 0.087 Uiso 0.65 1 calc R . P Q 2
H15F H 1.032067 0.730012 0.798586 0.087 Uiso 0.65 1 calc R . P Q 2
C152 C 1.1403(11) 0.7335(9) 0.8155(9) 0.136(8) Uani 0.65 1 d . U P Q 2
H15G H 1.167949 0.739242 0.780723 0.204 Uiso 0.65 1 calc GR . P Q 2
H15H H 1.140289 0.693789 0.831599 0.204 Uiso 0.65 1 calc GR . P Q 2
H15I H 1.165377 0.753170 0.836154 0.204 Uiso 0.65 1 calc GR . P Q 2
C153 C 1.0919(6) 0.9821(4) 0.7590(5) 0.100(4) Uani 1 1 d D U . . .
H15J H 1.072264 1.002434 0.785980 0.119 Uiso 1 1 calc R . . . .
H15K H 1.114666 1.009166 0.728347 0.119 Uiso 1 1 calc R . . . .
C154 C 1.1519(7) 0.9391(5) 0.7783(5) 0.140 Uiso 1 1 d D U . . .
H15L H 1.129108 0.913222 0.809688 0.168 Uiso 1 1 calc DR . . V .
H15M H 1.193910 0.957810 0.787829 0.168 Uiso 1 1 calc R . . V .
C155 C 1.1856(9) 0.9055(6) 0.7374(6) 0.160 Uiso 1 1 d D . . W 1
H15N H 1.210591 0.870968 0.755509 0.192 Uiso 1 1 calc R . . W 1
H15O H 1.142539 0.894478 0.722295 0.192 Uiso 1 1 calc R . . W 1
C156 C 1.2390(9) 0.9324(7) 0.6966(7) 0.180 Uiso 1 1 d D U . W 1
H15P H 1.214274 0.965250 0.676482 0.270 Uiso 1 1 calc GR . . W 1
H15Q H 1.257544 0.906936 0.674268 0.270 Uiso 1 1 calc GR . . W 1
H15R H 1.282208 0.943737 0.710691 0.270 Uiso 1 1 calc GR . . W 1
C157 C 0.7416(9) 1.0598(6) 0.5034(6) 0.144(4) Uani 1 1 d D U . . .
H15S H 0.720175 1.022318 0.513881 0.173 Uiso 1 1 calc R . . . .
H15T H 0.791658 1.056359 0.482622 0.173 Uiso 1 1 calc R . . . .
C158 C 0.6930(8) 1.0941(6) 0.4713(6) 0.144(4) Uani 1 1 d D U . . .
H15U H 0.647290 1.105356 0.492718 0.173 Uiso 0.5 1 calc R . P T 1
H15V H 0.675541 1.072849 0.448211 0.173 Uiso 0.5 1 calc R . P T 1
H15W H 0.649311 1.070860 0.471562 0.173 Uiso 0.5 1 calc R . P T 2
H15X H 0.721149 1.099413 0.436189 0.173 Uiso 0.5 1 calc R . P T 2
C159 C 0.6580(14) 1.1497(9) 0.4746(11) 0.124(7) Uani 0.5 1 d D U P T 2
H15Y H 0.649981 1.172769 0.440316 0.149 Uiso 0.5 1 calc R . P T 2
HF H 0.688776 1.169887 0.492082 0.149 Uiso 0.5 1 calc R . P T 2
C160 C 0.5812(12) 1.1310(10) 0.5079(10) 0.124(7) Uani 0.5 1 d D U P T 2
H16A H 0.550527 1.114196 0.488099 0.186 Uiso 0.5 1 calc GR . P T 2
H16B H 0.553101 1.163191 0.517481 0.186 Uiso 0.5 1 calc GR . P T 2
H16C H 0.591706 1.103682 0.539115 0.186 Uiso 0.5 1 calc GR . P T 2
O13 O 0.5589(2) 1.11848(15) 0.86085(17) 0.0312(10) Uani 1 1 d . . . . .
O14 O 0.6056(2) 0.83564(16) 0.90450(17) 0.0344(11) Uani 1 1 d . . . . .
O15 O 0.8925(3) 0.87437(17) 0.73218(18) 0.0414(12) Uani 1 1 d . . . . .
O16 O 0.7709(2) 1.13999(16) 0.64732(17) 0.0344(11) Uani 1 1 d . . . . .
O17 O 0.6430(3) 1.07314(19) 0.9742(2) 0.0554(15) Uani 1 1 d . . . . .
O18 O 0.4258(3) 0.8735(2) 0.8670(2) 0.0554(14) Uani 1 1 d . . . . .
O19 O 0.7752(3) 0.73478(16) 0.91571(18) 0.0388(12) Uani 1 1 d . . . . .
O20 O 0.8948(3) 0.74704(17) 0.83732(18) 0.0384(12) Uani 1 1 d . . . . .
O21 O 1.0305(4) 0.9552(2) 0.7457(2) 0.0696(17) Uani 1 1 d . . . . .
O22 O 0.7544(4) 1.0749(3) 0.5462(3) 0.096(2) Uani 1 1 d D U . . .
O23 O 0.5801(2) 1.19855(16) 0.65103(17) 0.0360(11) Uani 1 1 d . . . . .
O24 O 0.4865(2) 1.19610(17) 0.74140(18) 0.0360(11) Uani 1 1 d . . . . .
C14C C 0.5520(12) 0.9681(9) 0.5603(8) 0.061(6) Uani 0.5 1 d . U P X 1
H14Z H 0.600859 0.952707 0.571747 0.092 Uiso 0.5 1 calc GR . P X 1
HG H 0.560041 1.004284 0.536482 0.092 Uiso 0.5 1 calc GR . P X 1
HH H 0.531367 0.942882 0.542739 0.092 Uiso 0.5 1 calc GR . P X 1
C15C C 0.4718(11) 0.9113(7) 0.6332(7) 0.063(5) Uani 0.5 1 d . U P X 1
H15Z H 0.519920 0.889536 0.636520 0.094 Uiso 0.5 1 calc GR . P X 1
HI H 0.443588 0.898764 0.609208 0.094 Uiso 0.5 1 calc GR . P X 1
HJ H 0.440905 0.906221 0.666965 0.094 Uiso 0.5 1 calc GR . P X 1
C16C C 0.4296(11) 1.0088(8) 0.5947(8) 0.058(5) Uani 0.5 1 d . . P X 1
H16D H 0.408224 0.993473 0.569337 0.087 Uiso 0.5 1 calc GR . P X 1
H16E H 0.446963 1.046285 0.578704 0.087 Uiso 0.5 1 calc GR . P X 1
H16F H 0.390313 1.010252 0.623848 0.087 Uiso 0.5 1 calc GR . P X 1
C17C C 0.4644(12) 1.0339(8) 0.5713(8) 0.066(6) Uani 0.5 1 d . U P X 2
H17A H 0.434345 1.024612 0.546505 0.099 Uiso 0.5 1 calc GR . P X 2
H17B H 0.510296 1.052946 0.552800 0.099 Uiso 0.5 1 calc GR . P X 2
H17C H 0.433527 1.058228 0.590741 0.099 Uiso 0.5 1 calc GR . P X 2
C18C C 0.4082(10) 0.9533(9) 0.6367(8) 0.082(6) Uani 0.5 1 d . U P X 2
H18A H 0.380061 0.946652 0.609842 0.123 Uiso 0.5 1 calc GR . P X 2
H18B H 0.379644 0.980772 0.653665 0.123 Uiso 0.5 1 calc GR . P X 2
H18C H 0.414388 0.918542 0.662203 0.123 Uiso 0.5 1 calc GR . P X 2
C19C C 0.5328(12) 0.9437(9) 0.5872(9) 0.066(6) Uani 0.5 1 d . U P X 2
H19A H 0.544234 0.908949 0.611363 0.098 Uiso 0.5 1 calc GR . P X 2
H19B H 0.580527 0.962021 0.571613 0.098 Uiso 0.5 1 calc GR . P X 2
H19C H 0.506055 0.935761 0.560216 0.098 Uiso 0.5 1 calc GR . P X 2
C189 C 0.6603(3) 0.9645(2) 0.8209(2) 0.0232(14) Uani 1 1 d . . . . .
H18D H 0.635155 0.947334 0.797921 0.028 Uiso 1 1 calc R . . . .
H18E H 0.620964 0.972533 0.848401 0.028 Uiso 1 1 calc R . . . .
C190 C 0.7215(3) 0.9250(2) 0.8445(2) 0.0259(14) Uani 1 1 d . . . . .
H19D H 0.701792 0.905960 0.879991 0.031 Uiso 1 1 calc R . . . .
H19E H 0.735359 0.896456 0.824084 0.031 Uiso 1 1 calc R . . . .
C191 C 0.7240(3) 1.0479(2) 0.8272(2) 0.0248(14) Uani 1 1 d . . . . .
H19F H 0.680058 1.065908 0.844769 0.030 Uiso 1 1 calc R . . . .
H19G H 0.759404 1.076976 0.807767 0.030 Uiso 1 1 calc R . . . .
C192 C 0.7652(3) 1.0061(2) 0.8669(2) 0.0256(14) Uani 1 1 d . . . . .
H19H H 0.810003 1.023181 0.874727 0.031 Uiso 1 1 calc R . . . .
H19I H 0.730253 0.994842 0.899231 0.031 Uiso 1 1 calc R . . . .
C193 C 0.7656(3) 1.0022(3) 0.7563(2) 0.0311(15) Uani 1 1 d . . . . .
H19J H 0.785195 1.035753 0.731293 0.037 Uiso 1 1 calc R . . . .
H19K H 0.751651 0.975662 0.736926 0.037 Uiso 1 1 calc R . . . .
C194 C 0.8272(4) 0.9758(3) 0.7906(3) 0.0319(16) Uani 1 1 d . . . . .
H19L H 0.852998 0.944001 0.777987 0.038 Uiso 1 1 calc R . . . .
H19M H 0.866032 1.003311 0.789191 0.038 Uiso 1 1 calc R . . . .
C195 C 0.8490(3) 0.9191(2) 0.8760(2) 0.0298(15) Uani 1 1 d . . . . .
H19N H 0.859615 0.885353 0.862066 0.036 Uiso 1 1 calc R . . . .
H19O H 0.897316 0.938986 0.870218 0.036 Uiso 1 1 calc R . . . .
C196 C 0.8254(4) 0.9017(2) 0.9327(3) 0.0307(15) Uani 1 1 d . . . . .
C197 C 0.8495(4) 0.9294(3) 0.9672(3) 0.0331(16) Uani 1 1 d . . . . .
H197 H 0.878671 0.961612 0.954128 0.040 Uiso 1 1 calc R . . . .
C198 C 0.8319(4) 0.9113(3) 1.0194(3) 0.0356(16) Uani 1 1 d . . . . .
H198 H 0.849874 0.930807 1.041772 0.043 Uiso 1 1 calc R . . . .
C199 C 0.7877(4) 0.8643(3) 1.0405(3) 0.0342(16) Uani 1 1 d . . . . .
C200 C 0.7632(4) 0.8372(3) 1.0057(3) 0.0386(17) Uani 1 1 d . . . . .
H200 H 0.732256 0.805808 1.018496 0.046 Uiso 1 1 calc R . . . .
C201 C 0.7824(4) 0.8545(3) 0.9540(3) 0.0361(17) Uani 1 1 d . . . . .
H201 H 0.766165 0.834109 0.931726 0.043 Uiso 1 1 calc R . . . .
C202 C 0.7665(4) 0.8442(3) 1.0983(3) 0.0413(18) Uani 1 1 d . . . . .
C203 C 0.6827(5) 0.8596(4) 1.1118(4) 0.077(3) Uani 1 1 d . . . . .
H20A H 0.676170 0.899953 1.106715 0.115 Uiso 1 1 calc GR . . . .
H20B H 0.666051 0.842138 1.147889 0.115 Uiso 1 1 calc GR . . . .
H20C H 0.651853 0.846527 1.089556 0.115 Uiso 1 1 calc GR . . . .
C204 C 0.7768(6) 0.7796(3) 1.1143(3) 0.074(3) Uani 1 1 d . . . . .
H20D H 0.736899 0.762439 1.101820 0.111 Uiso 1 1 calc GR . . . .
H20E H 0.772681 0.767915 1.151931 0.111 Uiso 1 1 calc GR . . . .
H20F H 0.827149 0.768111 1.099257 0.111 Uiso 1 1 calc GR . . . .
C205 C 0.8144(5) 0.8678(4) 1.1300(3) 0.068(3) Uani 1 1 d . . . . .
H20G H 0.868394 0.857664 1.121558 0.102 Uiso 1 1 calc GR . . . .
H20H H 0.798382 0.852844 1.166655 0.102 Uiso 1 1 calc GR . . . .
H20I H 0.807579 0.908310 1.122302 0.102 Uiso 1 1 calc GR . . . .
C206 C 0.6392(4) 1.0562(2) 0.7601(3) 0.0311(15) Uani 1 1 d . . . . .
H20J H 0.597320 1.066835 0.784794 0.037 Uiso 1 1 calc R . . . .
H20K H 0.665319 1.090403 0.741302 0.037 Uiso 1 1 calc R . . . .
C207 C 0.6045(4) 1.0325(2) 0.7221(3) 0.0319(16) Uani 1 1 d . . . . .
C208 C 0.5341(4) 1.0073(3) 0.7367(3) 0.0336(16) Uani 1 1 d . . . . .
H208 H 0.510603 1.002467 0.771333 0.040 Uiso 1 1 calc R . . . .
C209 C 0.4985(4) 0.9895(3) 0.7011(3) 0.0393(18) Uani 1 1 d . . . . .
H209 H 0.450649 0.972286 0.711839 0.047 Uiso 1 1 calc R . . . .
C210 C 0.5303(4) 0.9959(3) 0.6502(3) 0.0460(19) Uani 1 1 d . . . . .
C211 C 0.5991(5) 1.0220(3) 0.6367(3) 0.056(2) Uani 1 1 d . . . . .
H211 H 0.622357 1.027416 0.602012 0.068 Uiso 1 1 calc R . . . .
C212 C 0.6358(4) 1.0407(3) 0.6718(3) 0.0455(19) Uani 1 1 d . . . . .
H212 H 0.682692 1.059085 0.660822 0.055 Uiso 1 1 calc R . . . .
C213 C 0.4898(5) 0.9760(4) 0.6117(3) 0.056(2) Uani 1 1 d . . . . .
N3 N 0.7907(3) 0.95628(18) 0.84536(19) 0.0221(11) Uani 1 1 d . . . . .
N4 N 0.6964(3) 1.01752(18) 0.79065(19) 0.0221(11) Uani 1 1 d . . . . .
C161 C 0.7293(3) 0.5062(2) 0.6336(2) 0.0274(15) Uani 1 1 d . . . . .
H16G H 0.762586 0.518955 0.600829 0.033 Uiso 1 1 calc R . . . .
H16H H 0.685708 0.487131 0.626624 0.033 Uiso 1 1 calc R . . . .
C162 C 0.7738(4) 0.4670(2) 0.6720(2) 0.0290(15) Uani 1 1 d . . . . .
H16I H 0.819024 0.451312 0.653405 0.035 Uiso 1 1 calc R . . . .
H16J H 0.741337 0.436028 0.691088 0.035 Uiso 1 1 calc R . . . .
C163 C 0.7294(4) 0.5096(3) 0.7440(2) 0.0319(16) Uani 1 1 d . . . . .
H16K H 0.741323 0.536119 0.764031 0.038 Uiso 1 1 calc R . . . .
H16L H 0.711900 0.475114 0.768448 0.038 Uiso 1 1 calc R . . . .
C164 C 0.6668(4) 0.5343(3) 0.7110(3) 0.0330(16) Uani 1 1 d . . . . .
H16M H 0.629083 0.505872 0.712904 0.040 Uiso 1 1 calc R . . . .
H16N H 0.639866 0.565465 0.724238 0.040 Uiso 1 1 calc R . . . .
C165 C 0.7679(3) 0.5890(2) 0.6567(2) 0.0266(14) Uani 1 1 d . . . . .
H16O H 0.752420 0.616750 0.677739 0.032 Uiso 1 1 calc R . . . .
H16P H 0.785764 0.609142 0.621158 0.032 Uiso 1 1 calc R . . . .
C166 C 0.8321(3) 0.5514(2) 0.6789(2) 0.0260(14) Uani 1 1 d . . . . .
H16Q H 0.870952 0.544528 0.650671 0.031 Uiso 1 1 calc R . . . .
H16R H 0.857020 0.569445 0.701306 0.031 Uiso 1 1 calc R . . . .
C167 C 0.6398(4) 0.5898(3) 0.6252(3) 0.0372(17) Uani 1 1 d . . . . .
H16S H 0.594107 0.567362 0.629357 0.045 Uiso 1 1 calc R . . . .
H16T H 0.624269 0.622503 0.640045 0.045 Uiso 1 1 calc R . . . .
C168 C 0.6657(4) 0.6096(3) 0.5690(3) 0.0322(16) Uani 1 1 d . . . . .
C169 C 0.7033(4) 0.6594(3) 0.5495(3) 0.0445(19) Uani 1 1 d . . . . .
H169 H 0.714675 0.680480 0.572739 0.053 Uiso 1 1 calc R . . . .
C170 C 0.7241(4) 0.6787(3) 0.4981(3) 0.049(2) Uani 1 1 d . . . . .
H170 H 0.748800 0.713037 0.486419 0.058 Uiso 1 1 calc R . . . .
C171 C 0.7101(3) 0.6495(3) 0.4627(3) 0.0359(17) Uani 1 1 d . . . . .
C172 C 0.6729(4) 0.5998(3) 0.4818(3) 0.0394(17) Uani 1 1 d . . . . .
H172 H 0.662069 0.578729 0.458382 0.047 Uiso 1 1 calc R . . . .
C173 C 0.6513(4) 0.5804(3) 0.5336(3) 0.0368(17) Uani 1 1 d . . . . .
H173 H 0.626020 0.546238 0.545195 0.044 Uiso 1 1 calc R . . . .
C174 C 0.7338(4) 0.6712(3) 0.4049(3) 0.049(2) Uani 1 1 d . . . . .
C175 C 0.6776(6) 0.6592(5) 0.3717(4) 0.109(4) Uani 1 1 d . U . . .
H17D H 0.680781 0.619548 0.371744 0.164 Uiso 1 1 calc GR . . . .
H17E H 0.689826 0.680806 0.336388 0.164 Uiso 1 1 calc GR . . . .
H17F H 0.625703 0.669382 0.385313 0.164 Uiso 1 1 calc GR . . . .
C176 C 0.7389(6) 0.7362(4) 0.3903(4) 0.085(3) Uani 1 1 d . . . . .
H17G H 0.691717 0.753067 0.404658 0.128 Uiso 1 1 calc DGR . . . .
H17H H 0.745657 0.749094 0.352700 0.128 Uiso 1 1 calc GR . . . .
H17I H 0.782530 0.747056 0.404293 0.128 Uiso 1 1 calc GR . . . .
C177 C 0.8129(4) 0.6468(3) 0.3900(3) 0.061(2) Uani 1 1 d . . . . .
H17J H 0.849095 0.655590 0.411312 0.091 Uiso 1 1 calc GR . . . .
H17K H 0.829975 0.662592 0.353638 0.091 Uiso 1 1 calc GR . . . .
H17L H 0.810447 0.606398 0.395477 0.091 Uiso 1 1 calc GR . . . .
C178 C 0.8596(4) 0.4606(2) 0.7386(2) 0.0302(15) Uani 1 1 d . . . . .
H17M H 0.836462 0.424851 0.756412 0.036 Uiso 1 1 calc R . . . .
H17N H 0.902177 0.452595 0.713084 0.036 Uiso 1 1 calc R . . . .
C179 C 0.8921(4) 0.4841(2) 0.7776(2) 0.0268(14) Uani 1 1 d . . . . .
C180 C 0.9610(3) 0.5123(2) 0.7634(3) 0.0320(16) Uani 1 1 d . . . . .
H180 H 0.984812 0.518502 0.728805 0.038 Uiso 1 1 calc R . . . .
C181 C 0.9941(4) 0.5310(2) 0.7997(3) 0.0357(17) Uani 1 1 d . . . . .
H181 H 1.040867 0.549699 0.789620 0.043 Uiso 1 1 calc R . . . .
C182 C 0.9606(4) 0.5232(3) 0.8509(3) 0.0387(17) Uani 1 1 d . . . . .
C183 C 0.8931(4) 0.4948(3) 0.8639(3) 0.0396(17) Uani 1 1 d . . . . .
H183 H 0.868938 0.488664 0.898442 0.048 Uiso 1 1 calc R . . . .
C184 C 0.8596(4) 0.4750(2) 0.8282(3) 0.0336(16) Uani 1 1 d . . . . .
H184 H 0.813902 0.455064 0.838637 0.040 Uiso 1 1 calc R . . . .
C185 C 0.9991(4) 0.5439(3) 0.8898(3) 0.0463(19) Uani 1 1 d . . . . .
C186 C 0.9483(5) 0.5394(4) 0.9418(3) 0.073(3) Uani 1 1 d . . . . .
H18F H 0.899709 0.559864 0.936265 0.109 Uiso 1 1 calc GR . . . .
H18G H 0.974510 0.555236 0.964765 0.109 Uiso 1 1 calc GR . . . .
H18H H 0.938550 0.500342 0.957536 0.109 Uiso 1 1 calc GR . . . .
C187 C 1.0141(5) 0.6068(3) 0.8697(3) 0.065(2) Uani 1 1 d . . . . .
H18I H 1.049166 0.612392 0.837518 0.098 Uiso 1 1 calc GR . . . .
H18J H 1.036995 0.620455 0.895447 0.098 Uiso 1 1 calc GR . . . .
H18K H 0.965699 0.627241 0.863329 0.098 Uiso 1 1 calc GR . . . .
C188 C 1.0709(5) 0.5113(4) 0.9001(4) 0.080(3) Uani 1 1 d . . . . .
H18L H 1.059292 0.472213 0.914457 0.120 Uiso 1 1 calc GR . . . .
H18M H 1.095436 0.525540 0.924826 0.120 Uiso 1 1 calc GR . . . .
H18N H 1.105500 0.514497 0.867936 0.120 Uiso 1 1 calc GR . . . .
N1 N 0.7007(3) 0.55480(19) 0.65631(19) 0.0248(12) Uani 1 1 d . . . . .
N2 N 0.7998(3) 0.49705(19) 0.70975(19) 0.0234(11) Uani 1 1 d . . . . .
F19 F 0.3695(4) 0.6810(3) 0.9472(3) 0.124(2) Uani 1 1 d . U . . .
F20 F 0.5457(4) 0.6456(2) 0.9474(2) 0.0972(19) Uani 1 1 d . U . . .
F21 F 0.4703(3) 0.7133(2) 0.9729(2) 0.1051(19) Uani 1 1 d . U . . .
F22 F 0.4446(3) 0.6138(2) 0.9213(2) 0.0909(18) Uani 1 1 d . U . . .
F23 F 0.4374(3) 0.6241(2) 1.0025(2) 0.0988(18) Uani 1 1 d . U . . .
F24 F 0.4770(3) 0.7030(2) 0.8917(2) 0.0983(19) Uani 1 1 d . U . . .
P4 P 0.4439(7) 0.6677(5) 0.9405(5) 0.053(3) Uani 0.5 1 d . . P Y 1
P4B P 0.4702(7) 0.6602(5) 0.9535(5) 0.051(3) Uani 0.5 1 d . . P Y 2
F7 F 0.8964(2) 1.06604(16) 0.90865(17) 0.0532(11) Uani 1 1 d . . . . .
F8 F 1.0209(2) 1.06840(17) 0.91721(17) 0.0569(12) Uani 1 1 d . . . . .
F9 F 0.9268(2) 1.07141(16) 0.82426(17) 0.0538(11) Uani 1 1 d . . . . .
F10 F 1.0507(2) 1.07535(17) 0.83190(19) 0.0625(13) Uani 1 1 d . . . . .
F11 F 0.9809(2) 1.00470(16) 0.88014(18) 0.0596(12) Uani 1 1 d . . . . .
F12 F 0.9666(2) 1.13662(15) 0.86006(17) 0.0522(11) Uani 1 1 d . . . . .
P2 P 0.97119(11) 1.07047(7) 0.86972(7) 0.0377(5) Uani 1 1 d . . . . .
F13 F 0.5610(2) 1.44551(15) 0.66399(19) 0.0556(12) Uani 1 1 d . U . . .
F14 F 0.4676(3) 1.4423(2) 0.5777(2) 0.0894(17) Uani 1 1 d . . . . .
F15 F 0.4387(2) 1.43785(19) 0.6623(2) 0.0722(15) Uani 1 1 d . . . . .
F16 F 0.5080(2) 1.50878(17) 0.6124(2) 0.0682(14) Uani 1 1 d . . . . .
F17 F 0.5242(2) 1.37623(17) 0.6349(2) 0.0726(15) Uani 1 1 d . . . . .
F18 F 0.5935(3) 1.4468(2) 0.5848(2) 0.0735(15) Uani 1 1 d . . . . .
P3 P 0.51715(12) 1.44223(8) 0.62400(10) 0.0529(6) Uani 1 1 d . . . . .
F1 F 0.9694(3) 1.21043(18) 0.63208(19) 0.0705(14) Uani 1 1 d . . . . .
F2 F 1.0938(3) 1.22287(19) 0.5331(2) 0.0832(17) Uani 1 1 d . . . . .
F3 F 1.0931(4) 1.1830(3) 0.6148(3) 0.123(2) Uani 1 1 d . U . . .
F4 F 0.9680(3) 1.2478(3) 0.5493(3) 0.117(2) Uani 1 1 d . U . . .
F5 F 1.0075(3) 1.1596(2) 0.5744(2) 0.102(2) Uani 1 1 d . . . . .
F6 F 1.0537(3) 1.2742(2) 0.5881(3) 0.109(2) Uani 1 1 d . U . . .
P1 P 1.03189(12) 1.21688(8) 0.58249(8) 0.0473(5) Uani 1 1 d . . . . .
C235 C 0.4570(5) 1.3163(3) 0.7840(3) 0.051(2) Uani 1 1 d . . . . .
C236 C 0.4013(5) 1.3142(3) 0.7501(4) 0.067(3) Uani 1 1 d . . . . .
H23I H 0.406039 1.346495 0.721068 0.100 Uiso 1 1 calc GR . . . .
H23J H 0.349790 1.314435 0.768931 0.100 Uiso 1 1 calc GR . . . .
H23K H 0.410139 1.280168 0.737098 0.100 Uiso 1 1 calc GR . . . .
N10 N 0.5019(4) 1.3172(3) 0.8111(3) 0.062(2) Uani 1 1 d . . . . .
C219 C 0.6187(9) 0.5303(5) 1.0685(6) 0.116(5) Uani 1 1 d D U . . .
C220 C 0.5572(8) 0.5226(5) 1.0422(6) 0.135(5) Uani 1 1 d D U . . .
H22D H 0.571083 0.535999 1.005036 0.203 Uiso 1 1 calc GR . . . .
H22E H 0.511663 0.543324 1.053711 0.203 Uiso 1 1 calc GR . . . .
H22F H 0.546426 0.483025 1.049651 0.203 Uiso 1 1 calc GR . . . .
N6 N 0.6740(9) 0.5313(6) 1.0883(6) 0.185(6) Uani 1 1 d . U . . .
C233 C 0.659(2) 1.4776(14) 0.4263(16) 0.059(9) Uani 0.25 1 d . . P Z 2
C234 C 0.592(2) 1.4631(18) 0.4621(18) 0.092(15) Uani 0.25 1 d . . P Z 2
H23L H 0.555149 1.447806 0.445704 0.138 Uiso 0.25 1 calc GR . P Z 2
H23M H 0.569868 1.496271 0.473215 0.138 Uiso 0.25 1 calc GR . P Z 2
H23N H 0.606241 1.435347 0.492134 0.138 Uiso 0.25 1 calc GR . P Z 2
N13 N 0.7123(19) 1.4889(14) 0.3980(14) 0.079(9) Uani 0.25 1 d . . P Z 2
C227 C 1.0038(7) 1.1484(4) 0.4534(5) 0.087(3) Uani 1 1 d . U . . .
C228 C 0.9315(7) 1.1644(5) 0.4709(5) 0.117(4) Uani 1 1 d . . . . .
H22G H 0.910428 1.135655 0.500035 0.175 Uiso 1 1 calc GR . . . .
H22H H 0.899092 1.169814 0.443167 0.175 Uiso 1 1 calc GR . . . .
H22I H 0.933171 1.199269 0.481935 0.175 Uiso 1 1 calc GR . . . .
N11 N 1.0633(6) 1.1398(4) 0.4386(4) 0.111(3) Uani 1 1 d . U . . .
C229 C 1.0756(9) 0.9813(7) 0.5695(6) 0.143(5) Uani 1 1 d . U . . .
C230 C 1.0485(10) 1.0404(7) 0.5547(7) 0.200(7) Uani 1 1 d . U . . .
H23O H 1.052679 1.052159 0.517086 0.300 Uiso 1 1 calc GR . . . .
H23P H 1.080043 1.063740 0.567887 0.300 Uiso 1 1 calc GR . . . .
H23Q H 0.995067 1.044138 0.569346 0.300 Uiso 1 1 calc GR . . . .
N8 N 1.0982(8) 0.9367(6) 0.5835(6) 0.176(6) Uani 1 1 d . U . . .
C221 C 0.2369(10) 0.5956(7) 0.8079(7) 0.135(5) Uani 1 1 d . U . . .
C222 C 0.2959(7) 0.5951(6) 0.8362(5) 0.136(5) Uani 1 1 d . . . . .
H22J H 0.343955 0.600840 0.813080 0.204 Uiso 1 1 calc GR . . . .
H22K H 0.298814 0.559227 0.860679 0.204 Uiso 1 1 calc GR . . . .
H22L H 0.287051 0.624819 0.855034 0.204 Uiso 1 1 calc GR . . . .
N5 N 0.1914(8) 0.5897(6) 0.7843(6) 0.176(6) Uani 1 1 d . U . . .
C217 C 0.5747(5) 0.7255(4) 1.0634(4) 0.068(3) Uani 1 1 d . . . . .
C218 C 0.5659(6) 0.6663(4) 1.0714(4) 0.094(3) Uani 1 1 d . U . . .
H21C H 0.567951 0.656405 1.037967 0.141 Uiso 1 1 calc GR . . . .
H21D H 0.516497 0.656202 1.091768 0.141 Uiso 1 1 calc GR . . . .
H21E H 0.607197 0.646361 1.089737 0.141 Uiso 1 1 calc GR . . . .
N7 N 0.5832(5) 0.7715(3) 1.0559(3) 0.077(2) Uani 1 1 d . . . . .
C223 C 1.1517(6) 1.2261(4) 0.7441(3) 0.061(2) Uani 1 1 d . U . . .
C224 C 1.0802(5) 1.2012(3) 0.7415(3) 0.066(3) Uani 1 1 d . . . . .
H22M H 1.081698 1.192089 0.707762 0.098 Uiso 1 1 calc GR . . . .
H22N H 1.037386 1.227488 0.746200 0.098 Uiso 1 1 calc GR . . . .
H22O H 1.073454 1.167307 0.768610 0.098 Uiso 1 1 calc GR . . . .
N9 N 1.2077(5) 1.2460(3) 0.7466(3) 0.076(2) Uani 1 1 d . . . . .
C225 C 0.5380(9) 1.3626(7) 0.4567(6) 0.094(5) Uani 0.75 1 d . . P A 1
C226 C 0.5468(8) 1.3961(6) 0.4912(6) 0.098(5) Uani 0.75 1 d . . P A 1
H22P H 0.562150 1.433101 0.471682 0.147 Uiso 0.75 1 calc GR . P A 1
H22Q H 0.586269 1.379308 0.512882 0.147 Uiso 0.75 1 calc GR . P A 1
H22R H 0.498275 1.399280 0.512900 0.147 Uiso 0.75 1 calc GR . P A 1
N12 N 0.5261(8) 1.3391(6) 0.4260(6) 0.118(5) Uani 0.75 1 d . . P A 1
C231 C 1.0844(18) 0.8977(13) 0.9335(14) 0.109(10) Uani 0.4 1 d . U P B -2
C232 C 1.0757(7) 0.9398(5) 0.9666(5) 0.126(5) Uani 1 1 d . U . . .
H23C H 1.049623 0.972631 0.949607 0.190 Uiso 0.4 1 d R . P B -2
H23D H 1.125343 0.948961 0.972237 0.190 Uiso 0.4 1 d R . P B -2
H23E H 1.046703 0.924521 0.999147 0.190 Uiso 0.4 1 d R . P B -2
H23F H 1.053893 0.970681 0.980217 0.190 Uiso 0.6 1 d R . P B -1
H23G H 1.095683 0.912371 0.993537 0.190 Uiso 0.6 1 d R . P B -1
H23H H 1.037013 0.923861 0.953187 0.190 Uiso 0.6 1 d R . P B -1
C237 C 1.1467(12) 0.9610(6) 0.9195(9) 0.089(6) Uani 0.6 1 d . . P B -1
N14 N 1.1978(11) 0.9723(8) 0.8839(9) 0.131(7) Uani 0.6 1 d . U P B -1
N15 N 1.111(2) 0.8718(15) 0.9008(15) 0.175(13) Uani 0.4 1 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
C1 C2 1.376(9) . ?
C1 C6 1.438(8) . ?
C1 C48 1.498(8) . ?
C2 C3 1.417(9) . ?
C2 O5 1.389(7) . ?
C3 C4 1.368(9) . ?
C3 O6 1.388(7) . ?
C4 C5 1.429(9) . ?
C4 C11 1.503(8) . ?
C5 C6 1.433(8) . ?
C5 C10 1.406(9) . ?
C6 C7 1.418(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.352(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(9) . ?
C10 H10 0.9500 . ?
C11 H11G 0.9900 . ?
C11 H11H 0.9900 . ?
C11 O1 1.444(7) . ?
C12 H12I 0.9900 . ?
C12 H12J 0.9900 . ?
C12 C13 1.494(9) . ?
C12 O1 1.436(7) . ?
C13 C14 1.360(9) . ?
C13 C18 1.420(9) . ?
C14 C15 1.415(10) . ?
C14 O7 1.387(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(9) . ?
C17 C18 1.431(9) . ?
C17 C22 1.439(9) . ?
C18 C19 1.405(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(9) . ?
C21 C22 1.360(9) . ?
C21 O8 1.364(8) . ?
C22 C23 1.529(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 O2 1.454(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.503(9) . ?
C24 O2 1.445(7) . ?
C25 C26 1.374(9) . ?
C25 C30 1.429(9) . ?
C26 C27 1.433(9) . ?
C26 O9 1.395(8) . ?
C27 C28 1.366(9) . ?
C27 O10 1.378(7) . ?
C28 C29 1.438(8) . ?
C28 C35 1.498(8) . ?
C29 C30 1.414(8) . ?
C29 C34 1.425(9) . ?
C30 C31 1.431(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.414(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(9) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 O3 1.422(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.488(9) . ?
C36 O3 1.434(7) . ?
C37 C38 1.403(9) . ?
C37 C42 1.407(10) . ?
C38 C39 1.420(9) . ?
C38 O11 1.355(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.346(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.436(9) . ?
C41 C42 1.433(9) . ?
C41 C46 1.401(10) . ?
C42 C43 1.436(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.341(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.422(9) . ?
C45 C46 1.389(9) . ?
C45 O12 1.368(9) . ?
C46 C47 1.516(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 O4 1.438(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 O4 1.441(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.479(9) . ?
C49 O5 1.452(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.508(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.495(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.494(9) . ?
C53 O6 1.446(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.530(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.500(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C57 C58 1.492(19) . ?
C57 C58B 1.54(3) . ?
C57 O7 1.442(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.55(2) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C58B C59B 1.34(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.575(18) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60 1.67(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.498(13) . ?
C61 O8 1.425(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 C63 1.375(17) . ?
C62 C63B 1.408(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.549(17) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.56(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.463(12) . ?
C65 O9 1.417(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C66 C67 1.368(12) . ?
C66 C67B 1.427(19) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.586(15) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C67B C68B 1.63(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.472(11) . ?
C69 O10 1.434(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.520(14) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C71 C72 1.464(16) . ?
C71 C72B 1.24(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.479(12) . ?
C73 O11 1.445(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 H74C 0.9900 . ?
C74 H74D 0.9900 . ?
C74 C75 1.524(16) . ?
C74 C75B 1.464(18) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.507(17) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C75B C76B 1.44(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.464(12) . ?
C77 O12 1.407(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.445(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.497(13) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.546(18) . ?
C1C C137 1.591(15) . ?
C1J H1JA 0.9800 . ?
C1J H1JB 0.9800 . ?
C1J H1JC 0.9800 . ?
C1J C1K 1.559(18) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C1K C150 1.690(15) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.58(2) . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C130 1.43(3) . ?
C4C C132 1.53(3) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.61(3) . ?
C5C C130 1.59(3) . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C11C H11A 0.9900 . ?
C11C H11B 0.9900 . ?
C11C C12C 1.45(3) . ?
C11C C141 1.80(2) . ?
C12C H12A 0.9900 . ?
C12C H12B 0.9900 . ?
C12C C13C 1.65(3) . ?
C13C H13A 0.9800 . ?
C13C H13B 0.9800 . ?
C13C H13C 0.9800 . ?
C21C H21A 0.9900 . ?
C21C H21B 0.9900 . ?
C21C C22C 1.430(18) . ?
C21C C158 1.566(17) . ?
C22C H22A 0.9601 . ?
C22C H22B 0.9595 . ?
C22C H22C 0.9601 . ?
C81 C82 1.371(9) . ?
C81 C86 1.435(9) . ?
C81 C128 1.506(9) . ?
C82 C83 1.408(9) . ?
C82 O23 1.386(7) . ?
C83 C84 1.371(9) . ?
C83 O24 1.386(7) . ?
C84 C85 1.434(8) . ?
C84 C91 1.503(9) . ?
C85 C86 1.412(8) . ?
C85 C90 1.427(8) . ?
C86 C87 1.424(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.377(9) . ?
C88 H88 0.9500 . ?
C88 C89 1.411(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.365(8) . ?
C90 H90 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 O13 1.449(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.513(8) . ?
C92 O13 1.446(7) . ?
C93 C94 1.369(9) . ?
C93 C98 1.423(9) . ?
C94 C95 1.409(9) . ?
C94 O17 1.378(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.365(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.418(8) . ?
C97 C98 1.440(8) . ?
C97 C102 1.420(9) . ?
C98 C99 1.409(9) . ?
C99 H99 0.9500 . ?
C99 C100 1.362(9) . ?
C100 H100 0.9500 . ?
C100 C101 1.408(10) . ?
C101 C102 1.373(10) . ?
C101 O18 1.375(8) . ?
C102 C103 1.510(9) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 O14 1.450(7) . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C104 C105 1.516(9) . ?
C104 O14 1.447(7) . ?
C105 C106 1.369(9) . ?
C105 C110 1.444(9) . ?
C106 C107 1.424(9) . ?
C106 O19 1.376(8) . ?
C107 C108 1.375(9) . ?
C107 O20 1.382(7) . ?
C108 C109 1.434(9) . ?
C108 C115 1.506(9) . ?
C109 C110 1.428(9) . ?
C109 C114 1.421(9) . ?
C110 C111 1.406(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.369(9) . ?
C112 H112 0.9500 . ?
C112 C113 1.389(10) . ?
C113 H113 0.9500 . ?
C113 C114 1.388(10) . ?
C114 H114 0.9500 . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C115 O15 1.435(7) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C116 C117 1.491(9) . ?
C116 O15 1.449(8) . ?
C117 C118 1.370(10) . ?
C117 C122 1.414(10) . ?
C118 C119 1.415(10) . ?
C118 O21 1.374(9) . ?
C119 H119 0.9500 . ?
C119 C120 1.364(10) . ?
C120 H120 0.9500 . ?
C120 C121 1.403(10) . ?
C121 C122 1.423(9) . ?
C121 C126 1.438(10) . ?
C122 C123 1.442(10) . ?
C123 H123 0.9500 . ?
C123 C124 1.338(12) . ?
C124 H124 0.9500 . ?
C124 C125 1.424(12) . ?
C125 C126 1.367(10) . ?
C125 O22 1.344(10) . ?
C126 C127 1.491(10) . ?
C127 H12C 0.9900 . ?
C127 H12D 0.9900 . ?
C127 O16 1.422(8) . ?
C128 H12E 0.9900 . ?
C128 H12F 0.9900 . ?
C128 O16 1.422(7) . ?
C129 H12G 0.9900 . ?
C129 H12H 0.9900 . ?
C129 C130 1.458(11) . ?
C129 O23 1.425(8) . ?
C130 H13F 0.9900 . ?
C130 H13G 0.9900 . ?
C130 H13H 0.9900 . ?
C130 H13I 0.9900 . ?
C130 H13D 0.9900 . ?
C130 H13E 0.9900 . ?
C130 C131 1.437(17) . ?
C131 H13J 0.9900 . ?
C131 H13K 0.9900 . ?
C131 C132 1.58(3) . ?
C132 H13O 0.9800 . ?
C132 H13P 0.9800 . ?
C132 H13Q 0.9800 . ?
C132 H13L 0.9800 . ?
C132 H13M 0.9800 . ?
C132 H13N 0.9800 . ?
C133 H13R 0.9900 . ?
C133 H13S 0.9900 . ?
C133 C134 1.495(9) . ?
C133 O24 1.447(7) . ?
C134 H13T 0.9900 . ?
C134 H13U 0.9900 . ?
C134 C135 1.547(10) . ?
C135 H13V 0.9900 . ?
C135 H13W 0.9900 . ?
C135 C136 1.481(11) . ?
C136 H13X 0.9800 . ?
C136 H13Y 0.9800 . ?
C136 H 0.9800 . ?
C137 H13Z 0.9900 . ?
C137 HA 0.9900 . ?
C137 HB 0.9900 . ?
C137 HC 0.9900 . ?
C137 C138 1.53(2) . ?
C137 O17 1.415(9) . ?
C138 H13 0.9900 . ?
C138 HD 0.9900 . ?
C138 C139 1.43(3) . ?
C139 H0AA 0.9900 . ?
C139 HE 0.9900 . ?
C139 C140 1.52(4) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9900 . ?
C141 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C141 H14G 0.9900 . ?
C141 C142 1.41(2) . ?
C141 O18 1.430(10) . ?
C142 H14H 0.9900 . ?
C142 H14I 0.9900 . ?
C142 C143 1.45(3) . ?
C143 H14J 0.9900 . ?
C143 H14K 0.9900 . ?
C143 C144 1.65(3) . ?
C144 H14L 0.9800 . ?
C144 H14M 0.9800 . ?
C144 H14N 0.9800 . ?
C145 H14O 0.9900 . ?
C145 H14P 0.9900 . ?
C145 C146 1.482(11) . ?
C145 O19 1.449(7) . ?
C146 H14Q 0.9900 . ?
C146 H14R 0.9900 . ?
C146 C147 1.380(13) . ?
C147 H14S 0.9900 . ?
C147 H14T 0.9900 . ?
C147 C148 1.603(15) . ?
C148 H14U 0.9800 . ?
C148 H14V 0.9800 . ?
C148 H14W 0.9800 . ?
C149 H14X 0.9900 . ?
C149 H14Y 0.9900 . ?
C149 C150 1.465(12) . ?
C149 O20 1.398(8) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 H15C 0.9900 . ?
C150 H15D 0.9900 . ?
C150 C151 1.421(16) . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C151 C152 1.50(2) . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 H15J 0.9900 . ?
C153 H15K 0.9900 . ?
C153 C154 1.508(12) . ?
C153 O21 1.436(11) . ?
C154 H15L 0.9900 . ?
C154 H15M 0.9900 . ?
C154 C155 1.563(13) . ?
C155 H15N 0.9900 . ?
C155 H15O 0.9900 . ?
C155 C156 1.417(14) . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C156 H15R 0.9800 . ?
C157 H15S 0.9900 . ?
C157 H15T 0.9900 . ?
C157 C158 1.406(16) . ?
C157 O22 1.340(14) . ?
C158 H15U 0.9900 . ?
C158 H15V 0.9900 . ?
C158 H15W 0.9900 . ?
C158 H15X 0.9900 . ?
C158 C159 1.490(16) . ?
C159 H15Y 0.9900 . ?
C159 HF 0.9900 . ?
C159 C160 1.555(18) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C14C H14Z 0.9800 . ?
C14C HG 0.9800 . ?
C14C HH 0.9800 . ?
C14C C213 1.69(2) . ?
C15C H15Z 0.9800 . ?
C15C HI 0.9800 . ?
C15C HJ 0.9800 . ?
C15C C213 1.611(18) . ?
C16C H16D 0.9800 . ?
C16C H16E 0.9800 . ?
C16C H16F 0.9800 . ?
C16C C213 1.359(19) . ?
C17C H17A 0.9800 . ?
C17C H17B 0.9800 . ?
C17C H17C 0.9800 . ?
C17C C213 1.67(2) . ?
C18C H18A 0.9800 . ?
C18C H18B 0.9800 . ?
C18C H18C 0.9800 . ?
C18C C213 1.586(19) . ?
C19C H19A 0.9800 . ?
C19C H19B 0.9800 . ?
C19C H19C 0.9800 . ?
C19C C213 1.29(2) . ?
C189 H18D 0.9900 . ?
C189 H18E 0.9900 . ?
C189 C190 1.514(8) . ?
C189 N4 1.508(7) . ?
C190 H19D 0.9900 . ?
C190 H19E 0.9900 . ?
C190 N3 1.496(7) . ?
C191 H19F 0.9900 . ?
C191 H19G 0.9900 . ?
C191 C192 1.533(8) . ?
C191 N4 1.512(7) . ?
C192 H19H 0.9900 . ?
C192 H19I 0.9900 . ?
C192 N3 1.500(7) . ?
C193 H19J 0.9900 . ?
C193 H19K 0.9900 . ?
C193 C194 1.538(9) . ?
C193 N4 1.512(7) . ?
C194 H19L 0.9900 . ?
C194 H19M 0.9900 . ?
C194 N3 1.507(8) . ?
C195 H19N 0.9900 . ?
C195 H19O 0.9900 . ?
C195 C196 1.496(9) . ?
C195 N3 1.531(7) . ?
C196 C197 1.396(8) . ?
C196 C201 1.401(9) . ?
C197 H197 0.9500 . ?
C197 C198 1.371(9) . ?
C198 H198 0.9500 . ?
C198 C199 1.408(9) . ?
C199 C200 1.397(9) . ?
C199 C202 1.523(9) . ?
C200 H200 0.9500 . ?
C200 C201 1.359(9) . ?
C201 H201 0.9500 . ?
C202 C203 1.522(10) . ?
C202 C204 1.563(10) . ?
C202 C205 1.508(10) . ?
C203 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 0.9800 . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C205 H20G 0.9800 . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C206 H20J 0.9900 . ?
C206 H20K 0.9900 . ?
C206 C207 1.501(8) . ?
C206 N4 1.534(7) . ?
C207 C208 1.396(9) . ?
C207 C212 1.364(9) . ?
C208 H208 0.9500 . ?
C208 C209 1.380(9) . ?
C209 H209 0.9500 . ?
C209 C210 1.387(10) . ?
C210 C211 1.378(10) . ?
C210 C213 1.521(9) . ?
C211 H211 0.9500 . ?
C211 C212 1.391(9) . ?
C212 H212 0.9500 . ?
C161 H16G 0.9900 . ?
C161 H16H 0.9900 . ?
C161 C162 1.511(8) . ?
C161 N1 1.501(7) . ?
C162 H16I 0.9900 . ?
C162 H16J 0.9900 . ?
C162 N2 1.522(7) . ?
C163 H16K 0.9900 . ?
C163 H16L 0.9900 . ?
C163 C164 1.521(9) . ?
C163 N2 1.503(7) . ?
C164 H16M 0.9900 . ?
C164 H16N 0.9900 . ?
C164 N1 1.496(8) . ?
C165 H16O 0.9900 . ?
C165 H16P 0.9900 . ?
C165 C166 1.517(8) . ?
C165 N1 1.506(7) . ?
C166 H16Q 0.9900 . ?
C166 H16R 0.9900 . ?
C166 N2 1.512(7) . ?
C167 H16S 0.9900 . ?
C167 H16T 0.9900 . ?
C167 C168 1.495(9) . ?
C167 N1 1.549(8) . ?
C168 C169 1.400(9) . ?
C168 C173 1.380(8) . ?
C169 H169 0.9500 . ?
C169 C170 1.361(10) . ?
C170 H170 0.9500 . ?
C170 C171 1.377(10) . ?
C171 C172 1.392(9) . ?
C171 C174 1.531(10) . ?
C172 H172 0.9500 . ?
C172 C173 1.375(9) . ?
C173 H173 0.9500 . ?
C174 C175 1.508(11) . ?
C174 C176 1.575(11) . ?
C174 C177 1.527(10) . ?
C175 H17D 0.9800 . ?
C175 H17E 0.9800 . ?
C175 H17F 0.9800 . ?
C176 H17G 0.9800 . ?
C176 H17H 0.9800 . ?
C176 H17I 0.9800 . ?
C177 H17J 0.9800 . ?
C177 H17K 0.9800 . ?
C177 H17L 0.9800 . ?
C178 H17M 0.9900 . ?
C178 H17N 0.9900 . ?
C178 C179 1.503(8) . ?
C178 N2 1.519(7) . ?
C179 C180 1.406(8) . ?
C179 C184 1.377(8) . ?
C180 H180 0.9500 . ?
C180 C181 1.382(9) . ?
C181 H181 0.9500 . ?
C181 C182 1.399(9) . ?
C182 C183 1.388(9) . ?
C182 C185 1.516(9) . ?
C183 H183 0.9500 . ?
C183 C184 1.387(9) . ?
C184 H184 0.9500 . ?
C185 C186 1.542(11) . ?
C185 C187 1.557(11) . ?
C185 C188 1.483(10) . ?
C186 H18F 0.9800 . ?
C186 H18G 0.9800 . ?
C186 H18H 0.9800 . ?
C187 H18I 0.9800 . ?
C187 H18J 0.9800 . ?
C187 H18K 0.9800 . ?
C188 H18L 0.9800 . ?
C188 H18M 0.9800 . ?
C188 H18N 0.9800 . ?
F19 P4 1.332(14) . ?
F19 P4B 1.839(12) . ?
F20 P4 1.867(12) . ?
F20 P4B 1.357(14) . ?
F21 P4 1.698(12) . ?
F21 P4B 1.523(14) . ?
F22 P4 1.538(13) . ?
F22 P4B 1.706(13) . ?
F23 P4 1.758(14) . ?
F23 P4B 1.479(15) . ?
F24 P4 1.471(15) . ?
F24 P4B 1.748(14) . ?
F7 P2 1.564(5) . ?
F8 P2 1.636(4) . ?
F9 P2 1.534(5) . ?
F10 P2 1.613(5) . ?
F11 P2 1.591(4) . ?
F12 P2 1.599(4) . ?
F13 P3 1.427(5) . ?
F14 P3 1.617(5) . ?
F15 P3 1.604(5) . ?
F16 P3 1.608(5) . ?
F17 P3 1.594(5) . ?
F18 P3 1.589(5) . ?
F1 P1 1.597(5) . ?
F2 P1 1.588(5) . ?
F3 P1 1.560(6) . ?
F4 P1 1.581(6) . ?
F5 P1 1.580(5) . ?
F6 P1 1.542(5) . ?
C235 C236 1.442(11) . ?
C235 N10 1.151(10) . ?
C236 H23I 0.9800 . ?
C236 H23J 0.9800 . ?
C236 H23K 0.9800 . ?
C219 C220 1.418(12) . ?
C219 N6 1.180(18) . ?
C220 H22D 0.9800 . ?
C220 H22E 0.9800 . ?
C220 H22F 0.9800 . ?
C233 C234 1.43(5) . ?
C233 N13 1.13(4) . ?
C234 H23L 0.9800 . ?
C234 H23M 0.9800 . ?
C234 H23N 0.9800 . ?
C227 C228 1.366(14) . ?
C227 N11 1.097(11) . ?
C228 H22G 0.9800 . ?
C228 H22H 0.9800 . ?
C228 H22I 0.9800 . ?
C229 C230 1.491(19) . ?
C229 N8 1.148(17) . ?
C230 H23O 0.9800 . ?
C230 H23P 0.9800 . ?
C230 H23Q 0.9800 . ?
C221 C222 1.368(18) . ?
C221 N5 1.126(18) . ?
C222 H22J 0.9800 . ?
C222 H22K 0.9800 . ?
C222 H22L 0.9800 . ?
C217 C218 1.448(12) . ?
C217 N7 1.128(9) . ?
C218 H21C 0.9800 . ?
C218 H21D 0.9800 . ?
C218 H21E 0.9800 . ?
C223 C224 1.459(13) . ?
C223 N9 1.151(11) . ?
C224 H22M 0.9800 . ?
C224 H22N 0.9800 . ?
C224 H22O 0.9800 . ?
C225 C226 1.411(17) . ?
C225 N12 1.161(16) . ?
C226 H22P 0.9800 . ?
C226 H22Q 0.9800 . ?
C226 H22R 0.9800 . ?
C231 C232 1.51(3) . ?
C231 N15 1.23(4) . ?
C232 H23C 0.9604 . ?
C232 H23D 0.9594 . ?
C232 H23E 0.9601 . ?
C232 H23F 0.9600 . ?
C232 H23G 0.9596 . ?
C232 H23H 0.9602 . ?
C232 C237 1.68(3) . ?
C237 N14 1.22(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
C2 C1 C6 118.7(6) . . ?
C2 C1 C48 121.1(6) . . ?
C6 C1 C48 120.1(6) . . ?
C1 C2 C3 121.9(6) . . ?
C1 C2 O5 119.4(6) . . ?
O5 C2 C3 118.5(6) . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 O6 120.8(6) . . ?
O6 C3 C2 118.4(6) . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 C11 121.2(6) . . ?
C5 C4 C11 118.9(6) . . ?
C4 C5 C6 119.6(6) . . ?
C10 C5 C4 122.9(6) . . ?
C10 C5 C6 117.5(6) . . ?
C5 C6 C1 119.4(6) . . ?
C7 C6 C1 122.1(6) . . ?
C7 C6 C5 118.5(6) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(6) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(7) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(7) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.1 . . ?
C9 C10 C5 121.7(6) . . ?
C9 C10 H10 119.1 . . ?
C4 C11 H11G 110.6 . . ?
C4 C11 H11H 110.6 . . ?
H11G C11 H11H 108.7 . . ?
O1 C11 C4 105.8(4) . . ?
O1 C11 H11G 110.6 . . ?
O1 C11 H11H 110.6 . . ?
H12I C12 H12J 108.6 . . ?
C13 C12 H12I 110.3 . . ?
C13 C12 H12J 110.3 . . ?
O1 C12 H12I 110.3 . . ?
O1 C12 H12J 110.3 . . ?
O1 C12 C13 106.9(5) . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 C18 118.9(6) . . ?
C18 C13 C12 120.4(6) . . ?
C13 C14 C15 122.0(7) . . ?
C13 C14 O7 117.3(6) . . ?
O7 C14 C15 120.7(7) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(6) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 118.2(6) . . ?
C16 C17 C22 122.7(6) . . ?
C18 C17 C22 118.9(6) . . ?
C13 C18 C17 120.0(6) . . ?
C19 C18 C13 122.4(6) . . ?
C19 C18 C17 117.6(6) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.6(6) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(7) . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 O8 116.9(6) . . ?
O8 C21 C20 122.3(7) . . ?
C17 C22 C23 120.2(6) . . ?
C21 C22 C17 120.4(6) . . ?
C21 C22 C23 119.4(6) . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
H23A C23 H23B 108.8 . . ?
O2 C23 C22 105.5(5) . . ?
O2 C23 H23A 110.6 . . ?
O2 C23 H23B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 H24A 110.5 . . ?
C25 C24 H24B 110.5 . . ?
O2 C24 H24A 110.5 . . ?
O2 C24 H24B 110.5 . . ?
O2 C24 C25 105.9(5) . . ?
C26 C25 C24 121.8(6) . . ?
C26 C25 C30 117.5(6) . . ?
C30 C25 C24 120.5(6) . . ?
C25 C26 C27 122.2(6) . . ?
C25 C26 O9 120.3(6) . . ?
O9 C26 C27 117.4(6) . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 O10 120.8(6) . . ?
O10 C27 C26 118.4(6) . . ?
C27 C28 C29 118.5(6) . . ?
C27 C28 C35 121.0(6) . . ?
C29 C28 C35 120.3(6) . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 C34 118.3(6) . . ?
C34 C29 C28 121.6(6) . . ?
C25 C30 C31 120.4(6) . . ?
C29 C30 C25 120.7(6) . . ?
C29 C30 C31 119.0(6) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(6) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(6) . . ?
C33 C34 H34 119.3 . . ?
C28 C35 H35A 110.3 . . ?
C28 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?
O3 C35 C28 106.9(4) . . ?
O3 C35 H35A 110.3 . . ?
O3 C35 H35B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
O3 C36 H36A 110.3 . . ?
O3 C36 H36B 110.3 . . ?
O3 C36 C37 107.1(5) . . ?
C38 C37 C36 119.5(7) . . ?
C38 C37 C42 119.5(6) . . ?
C42 C37 C36 120.4(6) . . ?
C37 C38 C39 119.6(7) . . ?
O11 C38 C37 116.5(6) . . ?
O11 C38 C39 123.8(7) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(7) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 118.7 . . ?
C39 C40 C41 122.5(6) . . ?
C41 C40 H40 118.7 . . ?
C42 C41 C40 116.2(7) . . ?
C46 C41 C40 122.9(6) . . ?
C46 C41 C42 120.8(6) . . ?
C37 C42 C41 121.4(6) . . ?
C37 C42 C43 122.0(6) . . ?
C41 C42 C43 116.6(7) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.1(7) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(7) . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 119.6(7) . . ?
O12 C45 C44 120.7(7) . . ?
O12 C45 C46 119.6(6) . . ?
C41 C46 C47 122.3(6) . . ?
C45 C46 C41 120.1(6) . . ?
C45 C46 C47 117.6(7) . . ?
C46 C47 H47A 110.5 . . ?
C46 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
O4 C47 C46 106.3(5) . . ?
O4 C47 H47A 110.5 . . ?
O4 C47 H47B 110.5 . . ?
C1 C48 H48A 110.5 . . ?
C1 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
O4 C48 C1 106.1(5) . . ?
O4 C48 H48A 110.5 . . ?
O4 C48 H48B 110.5 . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
O5 C49 H49A 109.9 . . ?
O5 C49 H49B 109.9 . . ?
O5 C49 C50 108.8(5) . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
C49 C50 C51 113.2(6) . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C50 113.5(7) . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H53A C53 H53B 108.3 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
O6 C53 H53A 110.0 . . ?
O6 C53 H53B 110.0 . . ?
O6 C53 C54 108.7(5) . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C53 C54 C55 112.3(6) . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 C54 113.6(7) . . ?
C56 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A C57 H57B 108.7 . . ?
H57C C57 H57D 108.4 . . ?
C58 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
C58B C57 H57C 110.1 . . ?
C58B C57 H57D 110.1 . . ?
O7 C57 H57A 110.5 . . ?
O7 C57 H57B 110.5 . . ?
O7 C57 H57C 110.1 . . ?
O7 C57 H57D 110.1 . . ?
O7 C57 C58 106.3(9) . . ?
O7 C57 C58B 108.1(12) . . ?
C57 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
C57 C58 C59 112.1(14) . . ?
H58A C58 H58B 107.9 . . ?
C59 C58 H58A 109.2 . . ?
C59 C58 H58B 109.2 . . ?
C57 C58B H58C 109.7 . . ?
C57 C58B H58D 109.7 . . ?
H58C C58B H58D 108.2 . . ?
C59B C58B C57 110(2) . . ?
C59B C58B H58C 109.7 . . ?
C59B C58B H58D 109.7 . . ?
C58 C59 H59A 110.3 . . ?
C58 C59 H59B 110.3 . . ?
C58 C59 C60 107.0(12) . . ?
H59A C59 H59B 108.6 . . ?
C60 C59 H59A 110.3 . . ?
C60 C59 H59B 110.3 . . ?
C58B C59B H59C 110.0 . . ?
C58B C59B H59D 110.0 . . ?
C58B C59B C60 108(2) . . ?
H59C C59B H59D 108.4 . . ?
C60 C59B H59C 110.0 . . ?
C60 C59B H59D 110.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
C59B C60 H60D 109.5 . . ?
C59B C60 H60E 109.5 . . ?
C59B C60 H60F 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.0 . . ?
C62 C61 H61B 110.0 . . ?
O8 C61 H61A 110.0 . . ?
O8 C61 H61B 110.0 . . ?
O8 C61 C62 108.5(7) . . ?
C61 C62 H62A 107.1 . . ?
C61 C62 H62B 107.1 . . ?
C61 C62 H62C 103.6 . . ?
C61 C62 H62D 103.6 . . ?
H62A C62 H62B 106.8 . . ?
H62C C62 H62D 105.3 . . ?
C63 C62 C61 121.0(12) . . ?
C63 C62 H62A 107.1 . . ?
C63 C62 H62B 107.1 . . ?
C63B C62 C61 134.4(17) . . ?
C63B C62 H62C 103.6 . . ?
C63B C62 H62D 103.6 . . ?
C62 C63 H63A 107.9 . . ?
C62 C63 H63B 107.9 . . ?
C62 C63 C64 117.8(14) . . ?
H63A C63 H63B 107.2 . . ?
C64 C63 H63A 107.9 . . ?
C64 C63 H63B 107.9 . . ?
C62 C63B H63C 110.1 . . ?
C62 C63B H63D 110.1 . . ?
C62 C63B C64B 108(2) . . ?
H63C C63B H63D 108.4 . . ?
C64B C63B H63C 110.1 . . ?
C64B C63B H63D 110.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
O9 C65 H65A 109.1 . . ?
O9 C65 H65B 109.1 . . ?
O9 C65 C66 112.4(8) . . ?
C65 C66 H66A 107.0 . . ?
C65 C66 H66B 107.0 . . ?
C65 C66 H66C 108.3 . . ?
C65 C66 H66D 108.3 . . ?
H66A C66 H66B 106.8 . . ?
H66C C66 H66D 107.4 . . ?
C67 C66 C65 121.2(12) . . ?
C67 C66 H66A 107.0 . . ?
C67 C66 H66B 107.0 . . ?
C67B C66 C65 116.0(15) . . ?
C67B C66 H66C 108.3 . . ?
C67B C66 H66D 108.3 . . ?
C66 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C66 C67 C68 112.4(12) . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 H67A 109.1 . . ?
C68 C67 H67B 109.1 . . ?
C66 C67B H67C 108.9 . . ?
C66 C67B H67D 108.9 . . ?
C66 C67B C68B 113(2) . . ?
H67C C67B H67D 107.8 . . ?
C68B C67B H67C 109.0 . . ?
C68B C67B H67D 108.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
H69A C69 H69B 108.2 . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
O10 C69 H69A 109.8 . . ?
O10 C69 H69B 109.8 . . ?
O10 C69 C70 109.5(7) . . ?
C69 C70 H70A 108.3 . . ?
C69 C70 H70B 108.3 . . ?
C69 C70 C71 116.0(9) . . ?
H70A C70 H70B 107.4 . . ?
C71 C70 H70A 108.3 . . ?
C71 C70 H70B 108.3 . . ?
C70 C71 H71A 108.0 . . ?
C70 C71 H71B 108.0 . . ?
C70 C71 H71C 106.4 . . ?
C70 C71 H71D 106.4 . . ?
H71A C71 H71B 107.3 . . ?
H71C C71 H71D 106.5 . . ?
C72 C71 C70 117.1(12) . . ?
C72 C71 H71A 108.0 . . ?
C72 C71 H71B 108.0 . . ?
C72B C71 C70 123.7(18) . . ?
C72B C71 H71C 106.4 . . ?
C72B C71 H71D 106.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C72B H72D 109.5 . . ?
C71 C72B H72E 109.5 . . ?
C71 C72B H72F 109.5 . . ?
H72D C72B H72E 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
H73A C73 H73B 108.5 . . ?
C74 C73 H73A 110.2 . . ?
C74 C73 H73B 110.2 . . ?
O11 C73 H73A 110.2 . . ?
O11 C73 H73B 110.2 . . ?
O11 C73 C74 107.6(7) . . ?
C73 C74 H74A 108.3 . . ?
C73 C74 H74B 108.3 . . ?
C73 C74 H74C 109.1 . . ?
C73 C74 H74D 109.1 . . ?
C73 C74 C75 115.9(9) . . ?
H74A C74 H74B 107.4 . . ?
H74C C74 H74D 107.8 . . ?
C75 C74 H74A 108.3 . . ?
C75 C74 H74B 108.3 . . ?
C75B C74 C73 112.6(15) . . ?
C75B C74 H74C 109.1 . . ?
C75B C74 H74D 109.1 . . ?
C74 C75 H75A 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C76 C75 C74 110.4(13) . . ?
C76 C75 H75A 109.6 . . ?
C76 C75 H75B 109.6 . . ?
C74 C75B H75C 110.7 . . ?
C74 C75B H75D 110.7 . . ?
H75C C75B H75D 108.8 . . ?
C76B C75B C74 105(2) . . ?
C76B C75B H75C 110.7 . . ?
C76B C75B H75D 110.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76E 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
H77A C77 H77B 107.9 . . ?
C78 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
O12 C77 H77A 109.2 . . ?
O12 C77 H77B 109.2 . . ?
O12 C77 C78 112.2(6) . . ?
C77 C78 H78A 107.3 . . ?
C77 C78 H78B 107.3 . . ?
H78A C78 H78B 106.9 . . ?
C79 C78 C77 120.2(8) . . ?
C79 C78 H78A 107.3 . . ?
C79 C78 H78B 107.3 . . ?
C78 C79 H79A 108.3 . . ?
C78 C79 H79B 108.3 . . ?
C78 C79 C80 115.8(10) . . ?
H79A C79 H79B 107.4 . . ?
C80 C79 H79A 108.3 . . ?
C80 C79 H79B 108.3 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C12 O1 C11 112.6(4) . . ?
C24 O2 C23 111.6(4) . . ?
C35 O3 C36 112.7(4) . . ?
C47 O4 C48 111.3(5) . . ?
C2 O5 C49 113.3(4) . . ?
C3 O6 C53 113.7(4) . . ?
C14 O7 C57 120.3(6) . . ?
C21 O8 C61 118.7(6) . . ?
C26 O9 C65 113.9(5) . . ?
C27 O10 C69 114.2(5) . . ?
C38 O11 C73 119.6(6) . . ?
C45 O12 C77 118.6(6) . . ?
H1CA C1C H1CB 108.4 . . ?
C2C C1C H1CA 110.1 . . ?
C2C C1C H1CB 110.1 . . ?
C2C C1C C137 108.0(10) . . ?
C137 C1C H1CA 110.1 . . ?
C137 C1C H1CB 110.1 . . ?
H1JA C1J H1JB 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
C1K C1J H1JA 109.5 . . ?
C1K C1J H1JB 109.5 . . ?
C1K C1J H1JC 109.5 . . ?
C1J C1K H1KA 110.6 . . ?
C1J C1K H1KB 110.6 . . ?
C1J C1K C150 105.8(16) . . ?
H1KA C1K H1KB 108.7 . . ?
C150 C1K H1KA 110.6 . . ?
C150 C1K H1KB 110.6 . . ?
C1C C2C H2CA 109.7 . . ?
C1C C2C H2CB 109.7 . . ?
C1C C2C C3C 109.9(13) . . ?
H2CA C2C H2CB 108.2 . . ?
C3C C2C H2CA 109.7 . . ?
C3C C2C H2CB 109.7 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
H4CA C4C H4CB 107.5 . . ?
C130 C4C H4CA 108.4 . . ?
C130 C4C H4CB 108.4 . . ?
C130 C4C C132 115.5(19) . . ?
C132 C4C H4CA 108.4 . . ?
C132 C4C H4CB 108.4 . . ?
H5CA C5C H5CB 108.7 . . ?
C6C C5C H5CA 110.6 . . ?
C6C C5C H5CB 110.6 . . ?
C130 C5C H5CA 110.6 . . ?
C130 C5C H5CB 110.6 . . ?
C130 C5C C6C 106(2) . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
C5C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
H11A C11C H11B 108.9 . . ?
C12C C11C H11A 110.8 . . ?
C12C C11C H11B 110.8 . . ?
C12C C11C C141 104.6(17) . . ?
C141 C11C H11A 110.8 . . ?
C141 C11C H11B 110.8 . . ?
C11C C12C H12A 112.1 . . ?
C11C C12C H12B 112.1 . . ?
C11C C12C C13C 98.4(19) . . ?
H12A C12C H12B 109.7 . . ?
C13C C12C H12A 112.1 . . ?
C13C C12C H12B 112.1 . . ?
C12C C13C H13A 109.5 . . ?
C12C C13C H13B 109.5 . . ?
C12C C13C H13C 109.5 . . ?
H13A C13C H13B 109.5 . . ?
H13A C13C H13C 109.5 . . ?
H13B C13C H13C 109.5 . . ?
H21A C21C H21B 110.8 . . ?
C22C C21C H21A 113.5 . . ?
C22C C21C H21B 113.5 . . ?
C22C C21C C158 91(2) . . ?
C158 C21C H21A 113.5 . . ?
C158 C21C H21B 113.5 . . ?
C21C C22C H22A 109.2 . . ?
C21C C22C H22B 110.5 . . ?
C21C C22C H22C 108.6 . . ?
H22A C22C H22B 109.5 . . ?
H22A C22C H22C 109.5 . . ?
H22B C22C H22C 109.5 . . ?
C82 C81 C86 119.4(6) . . ?
C82 C81 C128 120.4(6) . . ?
C86 C81 C128 120.0(6) . . ?
C81 C82 C83 121.0(6) . . ?
C81 C82 O23 120.0(6) . . ?
O23 C82 C83 118.7(6) . . ?
C84 C83 C82 121.6(6) . . ?
C84 C83 O24 119.9(6) . . ?
O24 C83 C82 118.5(6) . . ?
C83 C84 C85 118.5(6) . . ?
C83 C84 C91 121.5(6) . . ?
C85 C84 C91 119.7(6) . . ?
C86 C85 C84 120.3(6) . . ?
C86 C85 C90 118.2(5) . . ?
C90 C85 C84 121.4(6) . . ?
C85 C86 C81 119.1(6) . . ?
C85 C86 C87 120.0(6) . . ?
C87 C86 C81 120.9(6) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.2(6) . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 120.1 . . ?
C87 C88 C89 119.8(6) . . ?
C89 C88 H88 120.1 . . ?
C88 C89 H89 119.5 . . ?
C90 C89 C88 121.0(6) . . ?
C90 C89 H89 119.5 . . ?
C85 C90 H90 119.6 . . ?
C89 C90 C85 120.8(6) . . ?
C89 C90 H90 119.6 . . ?
C84 C91 H91A 110.8 . . ?
C84 C91 H91B 110.8 . . ?
H91A C91 H91B 108.8 . . ?
O13 C91 C84 104.9(4) . . ?
O13 C91 H91A 110.8 . . ?
O13 C91 H91B 110.8 . . ?
H92A C92 H92B 108.7 . . ?
C93 C92 H92A 110.5 . . ?
C93 C92 H92B 110.5 . . ?
O13 C92 H92A 110.5 . . ?
O13 C92 H92B 110.5 . . ?
O13 C92 C93 106.2(5) . . ?
C94 C93 C92 119.8(6) . . ?
C94 C93 C98 119.4(6) . . ?
C98 C93 C92 120.8(6) . . ?
C93 C94 C95 120.9(6) . . ?
C93 C94 O17 116.4(6) . . ?
O17 C94 C95 122.7(6) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 C94 120.5(6) . . ?
C96 C95 H95 119.7 . . ?
C95 C96 H96 119.2 . . ?
C95 C96 C97 121.6(6) . . ?
C97 C96 H96 119.2 . . ?
C96 C97 C98 117.0(6) . . ?
C96 C97 C102 123.1(6) . . ?
C102 C97 C98 119.8(6) . . ?
C93 C98 C97 120.5(6) . . ?
C99 C98 C93 121.6(6) . . ?
C99 C98 C97 117.9(6) . . ?
C98 C99 H99 119.4 . . ?
C100 C99 C98 121.3(6) . . ?
C100 C99 H99 119.4 . . ?
C99 C100 H100 119.6 . . ?
C99 C100 C101 120.8(7) . . ?
C101 C100 H100 119.6 . . ?
C102 C101 C100 120.7(6) . . ?
C102 C101 O18 117.2(6) . . ?
O18 C101 C100 122.0(7) . . ?
C97 C102 C103 120.6(6) . . ?
C101 C102 C97 119.5(6) . . ?
C101 C102 C103 119.8(6) . . ?
C102 C103 H10A 110.5 . . ?
C102 C103 H10B 110.5 . . ?
H10A C103 H10B 108.7 . . ?
O14 C103 C102 106.3(5) . . ?
O14 C103 H10A 110.5 . . ?
O14 C103 H10B 110.5 . . ?
H10C C104 H10D 108.8 . . ?
C105 C104 H10C 110.7 . . ?
C105 C104 H10D 110.7 . . ?
O14 C104 H10C 110.7 . . ?
O14 C104 H10D 110.7 . . ?
O14 C104 C105 105.2(5) . . ?
C106 C105 C104 121.1(6) . . ?
C106 C105 C110 119.8(6) . . ?
C110 C105 C104 119.0(6) . . ?
C105 C106 C107 120.8(6) . . ?
C105 C106 O19 120.6(6) . . ?
O19 C106 C107 118.5(6) . . ?
C108 C107 C106 121.4(6) . . ?
C108 C107 O20 119.6(6) . . ?
O20 C107 C106 119.1(6) . . ?
C107 C108 C109 118.8(6) . . ?
C107 C108 C115 121.0(6) . . ?
C109 C108 C115 120.2(6) . . ?
C110 C109 C108 120.2(6) . . ?
C114 C109 C108 121.6(6) . . ?
C114 C109 C110 118.1(6) . . ?
C109 C110 C105 118.7(6) . . ?
C111 C110 C105 121.5(6) . . ?
C111 C110 C109 119.8(6) . . ?
C110 C111 H111 119.8 . . ?
C112 C111 C110 120.4(7) . . ?
C112 C111 H111 119.8 . . ?
C111 C112 H112 119.6 . . ?
C111 C112 C113 120.9(7) . . ?
C113 C112 H112 119.6 . . ?
C112 C113 H113 119.7 . . ?
C114 C113 C112 120.6(7) . . ?
C114 C113 H113 119.7 . . ?
C109 C114 H114 119.9 . . ?
C113 C114 C109 120.2(7) . . ?
C113 C114 H114 119.9 . . ?
C108 C115 H11C 110.7 . . ?
C108 C115 H11D 110.7 . . ?
H11C C115 H11D 108.8 . . ?
O15 C115 C108 105.3(5) . . ?
O15 C115 H11C 110.7 . . ?
O15 C115 H11D 110.7 . . ?
H11E C116 H11F 108.6 . . ?
C117 C116 H11E 110.4 . . ?
C117 C116 H11F 110.4 . . ?
O15 C116 H11E 110.4 . . ?
O15 C116 H11F 110.4 . . ?
O15 C116 C117 106.4(5) . . ?
C118 C117 C116 120.0(8) . . ?
C118 C117 C122 118.3(6) . . ?
C122 C117 C116 121.6(7) . . ?
C117 C118 C119 121.5(8) . . ?
C117 C118 O21 116.8(7) . . ?
O21 C118 C119 121.7(7) . . ?
C118 C119 H119 120.3 . . ?
C120 C119 C118 119.4(7) . . ?
C120 C119 H119 120.3 . . ?
C119 C120 H120 118.8 . . ?
C119 C120 C121 122.4(7) . . ?
C121 C120 H120 118.8 . . ?
C120 C121 C122 116.8(8) . . ?
C120 C121 C126 121.4(6) . . ?
C122 C121 C126 121.7(7) . . ?
C117 C122 C121 121.7(7) . . ?
C117 C122 C123 122.4(7) . . ?
C121 C122 C123 116.0(8) . . ?
C122 C123 H123 118.8 . . ?
C124 C123 C122 122.3(7) . . ?
C124 C123 H123 118.8 . . ?
C123 C124 H124 119.7 . . ?
C123 C124 C125 120.6(8) . . ?
C125 C124 H124 119.7 . . ?
C126 C125 C124 121.0(9) . . ?
O22 C125 C124 121.3(8) . . ?
O22 C125 C126 117.6(8) . . ?
C121 C126 C127 121.0(6) . . ?
C125 C126 C121 118.3(7) . . ?
C125 C126 C127 120.4(8) . . ?
C126 C127 H12C 110.3 . . ?
C126 C127 H12D 110.3 . . ?
H12C C127 H12D 108.5 . . ?
O16 C127 C126 107.3(6) . . ?
O16 C127 H12C 110.3 . . ?
O16 C127 H12D 110.3 . . ?
C81 C128 H12E 110.2 . . ?
C81 C128 H12F 110.2 . . ?
H12E C128 H12F 108.5 . . ?
O16 C128 C81 107.4(5) . . ?
O16 C128 H12E 110.2 . . ?
O16 C128 H12F 110.2 . . ?
H12G C129 H12H 108.3 . . ?
C130 C129 H12G 110.0 . . ?
C130 C129 H12H 110.0 . . ?
O23 C129 H12G 110.0 . . ?
O23 C129 H12H 110.0 . . ?
O23 C129 C130 108.6(6) . . ?
C4C C130 C129 123.6(13) . . ?
C4C C130 H13F 106.4 . . ?
C4C C130 H13G 106.4 . . ?
C5C C130 H13H 109.8 . . ?
C5C C130 H13I 109.8 . . ?
C129 C130 C5C 109.3(12) . . ?
C129 C130 H13F 106.4 . . ?
C129 C130 H13G 106.4 . . ?
C129 C130 H13H 109.8 . . ?
C129 C130 H13I 109.8 . . ?
C129 C130 H13D 103.9 . . ?
C129 C130 H13E 103.9 . . ?
H13F C130 H13G 106.5 . . ?
H13H C130 H13I 108.3 . . ?
H13D C130 H13E 105.4 . . ?
C131 C130 C129 133.4(14) . . ?
C131 C130 H13D 103.9 . . ?
C131 C130 H13E 103.9 . . ?
C130 C131 H13J 109.2 . . ?
C130 C131 H13K 109.2 . . ?
C130 C131 C132 112.0(18) . . ?
H13J C131 H13K 107.9 . . ?
C132 C131 H13J 109.2 . . ?
C132 C131 H13K 109.2 . . ?
C4C C132 H13O 109.5 . . ?
C4C C132 H13P 109.5 . . ?
C4C C132 H13Q 109.5 . . ?
C131 C132 H13L 109.5 . . ?
C131 C132 H13M 109.5 . . ?
C131 C132 H13N 109.5 . . ?
H13O C132 H13P 109.5 . . ?
H13O C132 H13Q 109.5 . . ?
H13P C132 H13Q 109.5 . . ?
H13L C132 H13M 109.5 . . ?
H13L C132 H13N 109.5 . . ?
H13M C132 H13N 109.5 . . ?
H13R C133 H13S 108.2 . . ?
C134 C133 H13R 109.8 . . ?
C134 C133 H13S 109.8 . . ?
O24 C133 H13R 109.8 . . ?
O24 C133 H13S 109.8 . . ?
O24 C133 C134 109.6(5) . . ?
C133 C134 H13T 109.2 . . ?
C133 C134 H13U 109.2 . . ?
C133 C134 C135 111.9(6) . . ?
H13T C134 H13U 107.9 . . ?
C135 C134 H13T 109.2 . . ?
C135 C134 H13U 109.2 . . ?
C134 C135 H13V 108.3 . . ?
C134 C135 H13W 108.3 . . ?
H13V C135 H13W 107.4 . . ?
C136 C135 C134 116.0(7) . . ?
C136 C135 H13V 108.3 . . ?
C136 C135 H13W 108.3 . . ?
C135 C136 H13X 109.5 . . ?
C135 C136 H13Y 109.5 . . ?
C135 C136 H 109.5 . . ?
H13X C136 H13Y 109.5 . . ?
H13X C136 H 109.5 . . ?
H13Y C136 H 109.5 . . ?
C1C C137 H13Z 109.8 . . ?
C1C C137 HA 109.8 . . ?
H13Z C137 HA 108.3 . . ?
HB C137 HC 109.8 . . ?
C138 C137 HB 112.1 . . ?
C138 C137 HC 112.1 . . ?
O17 C137 C1C 109.2(7) . . ?
O17 C137 H13Z 109.8 . . ?
O17 C137 HA 109.8 . . ?
O17 C137 HB 112.1 . . ?
O17 C137 HC 112.1 . . ?
O17 C137 C138 98.2(10) . . ?
C137 C138 H13 108.6 . . ?
C137 C138 HD 108.6 . . ?
H13 C138 HD 107.6 . . ?
C139 C138 C137 114.6(19) . . ?
C139 C138 H13 108.6 . . ?
C139 C138 HD 108.6 . . ?
C138 C139 H0AA 108.7 . . ?
C138 C139 HE 108.7 . . ?
C138 C139 C140 114(3) . . ?
H0AA C139 HE 107.6 . . ?
C140 C139 H0AA 108.7 . . ?
C140 C139 HE 108.7 . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C11C C141 H14F 112.0 . . ?
C11C C141 H14G 112.0 . . ?
H14D C141 H14E 107.6 . . ?
H14F C141 H14G 109.7 . . ?
C142 C141 H14D 108.7 . . ?
C142 C141 H14E 108.7 . . ?
C142 C141 O18 114.2(11) . . ?
O18 C141 C11C 98.9(10) . . ?
O18 C141 H14D 108.7 . . ?
O18 C141 H14E 108.7 . . ?
O18 C141 H14F 112.0 . . ?
O18 C141 H14G 112.0 . . ?
C141 C142 H14H 109.1 . . ?
C141 C142 H14I 109.1 . . ?
C141 C142 C143 112.4(19) . . ?
H14H C142 H14I 107.9 . . ?
C143 C142 H14H 109.1 . . ?
C143 C142 H14I 109.1 . . ?
C142 C143 H14J 110.1 . . ?
C142 C143 H14K 110.1 . . ?
C142 C143 C144 108(2) . . ?
H14J C143 H14K 108.5 . . ?
C144 C143 H14J 110.1 . . ?
C144 C143 H14K 110.1 . . ?
C143 C144 H14L 109.5 . . ?
C143 C144 H14M 109.5 . . ?
C143 C144 H14N 109.5 . . ?
H14L C144 H14M 109.5 . . ?
H14L C144 H14N 109.5 . . ?
H14M C144 H14N 109.5 . . ?
H14O C145 H14P 108.5 . . ?
C146 C145 H14O 110.3 . . ?
C146 C145 H14P 110.3 . . ?
O19 C145 H14O 110.3 . . ?
O19 C145 H14P 110.3 . . ?
O19 C145 C146 107.2(6) . . ?
C145 C146 H14Q 107.6 . . ?
C145 C146 H14R 107.6 . . ?
H14Q C146 H14R 107.1 . . ?
C147 C146 C145 118.7(9) . . ?
C147 C146 H14Q 107.6 . . ?
C147 C146 H14R 107.6 . . ?
C146 C147 H14S 109.1 . . ?
C146 C147 H14T 109.1 . . ?
C146 C147 C148 112.7(11) . . ?
H14S C147 H14T 107.8 . . ?
C148 C147 H14S 109.1 . . ?
C148 C147 H14T 109.1 . . ?
C147 C148 H14U 109.5 . . ?
C147 C148 H14V 109.5 . . ?
C147 C148 H14W 109.5 . . ?
H14U C148 H14V 109.5 . . ?
H14U C148 H14W 109.5 . . ?
H14V C148 H14W 109.5 . . ?
H14X C149 H14Y 107.7 . . ?
C150 C149 H14X 108.9 . . ?
C150 C149 H14Y 108.9 . . ?
O20 C149 H14X 108.9 . . ?
O20 C149 H14Y 108.9 . . ?
O20 C149 C150 113.5(7) . . ?
C1K C150 H15A 111.0 . . ?
C1K C150 H15B 111.0 . . ?
C149 C150 C1K 103.9(9) . . ?
C149 C150 H15A 111.0 . . ?
C149 C150 H15B 111.0 . . ?
C149 C150 H15C 106.1 . . ?
C149 C150 H15D 106.1 . . ?
H15A C150 H15B 109.0 . . ?
H15C C150 H15D 106.3 . . ?
C151 C150 C149 124.9(10) . . ?
C151 C150 H15C 106.1 . . ?
C151 C150 H15D 106.1 . . ?
C150 C151 H15E 108.2 . . ?
C150 C151 H15F 108.2 . . ?
C150 C151 C152 116.4(15) . . ?
H15E C151 H15F 107.4 . . ?
C152 C151 H15E 108.2 . . ?
C152 C151 H15F 108.2 . . ?
C151 C152 H15G 109.5 . . ?
C151 C152 H15H 109.5 . . ?
C151 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
H15J C153 H15K 108.3 . . ?
C154 C153 H15J 109.8 . . ?
C154 C153 H15K 109.8 . . ?
O21 C153 H15J 109.8 . . ?
O21 C153 H15K 109.8 . . ?
O21 C153 C154 109.3(9) . . ?
C153 C154 H15L 109.1 . . ?
C153 C154 H15M 109.1 . . ?
C153 C154 C155 112.5(12) . . ?
H15L C154 H15M 107.8 . . ?
C155 C154 H15L 109.1 . . ?
C155 C154 H15M 109.1 . . ?
C154 C155 H15N 108.1 . . ?
C154 C155 H15O 108.1 . . ?
H15N C155 H15O 107.3 . . ?
C156 C155 C154 116.8(14) . . ?
C156 C155 H15N 108.1 . . ?
C156 C155 H15O 108.1 . . ?
C155 C156 H15P 109.5 . . ?
C155 C156 H15Q 109.5 . . ?
C155 C156 H15R 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
H15P C156 H15R 109.5 . . ?
H15Q C156 H15R 109.5 . . ?
H15S C157 H15T 107.1 . . ?
C158 C157 H15S 107.8 . . ?
C158 C157 H15T 107.8 . . ?
O22 C157 H15S 107.8 . . ?
O22 C157 H15T 107.8 . . ?
O22 C157 C158 118.1(13) . . ?
C21C C158 H15U 109.2 . . ?
C21C C158 H15V 109.2 . . ?
C157 C158 C21C 112.3(16) . . ?
C157 C158 H15U 109.2 . . ?
C157 C158 H15V 109.2 . . ?
C157 C158 H15W 105.0 . . ?
C157 C158 H15X 105.0 . . ?
C157 C158 C159 129.0(17) . . ?
H15U C158 H15V 107.9 . . ?
H15W C158 H15X 105.9 . . ?
C159 C158 H15W 105.0 . . ?
C159 C158 H15X 105.0 . . ?
C158 C159 H15Y 112.0 . . ?
C158 C159 HF 112.0 . . ?
C158 C159 C160 98.9(16) . . ?
H15Y C159 HF 109.7 . . ?
C160 C159 H15Y 112.0 . . ?
C160 C159 HF 112.0 . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C92 O13 C91 111.9(4) . . ?
C104 O14 C103 112.0(4) . . ?
C115 O15 C116 112.4(4) . . ?
C128 O16 C127 111.1(5) . . ?
C94 O17 C137 119.8(5) . . ?
C101 O18 C141 119.7(6) . . ?
C106 O19 C145 114.1(5) . . ?
C107 O20 C149 116.7(5) . . ?
C118 O21 C153 118.4(7) . . ?
C157 O22 C125 122.5(9) . . ?
C82 O23 C129 114.8(5) . . ?
C83 O24 C133 114.0(4) . . ?
H14Z C14C HG 109.5 . . ?
H14Z C14C HH 109.5 . . ?
HG C14C HH 109.5 . . ?
C213 C14C H14Z 109.5 . . ?
C213 C14C HG 109.5 . . ?
C213 C14C HH 109.5 . . ?
H15Z C15C HI 109.5 . . ?
H15Z C15C HJ 109.5 . . ?
HI C15C HJ 109.5 . . ?
C213 C15C H15Z 109.5 . . ?
C213 C15C HI 109.5 . . ?
C213 C15C HJ 109.5 . . ?
H16D C16C H16E 109.5 . . ?
H16D C16C H16F 109.5 . . ?
H16E C16C H16F 109.5 . . ?
C213 C16C H16D 109.5 . . ?
C213 C16C H16E 109.5 . . ?
C213 C16C H16F 109.5 . . ?
H17A C17C H17B 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
C213 C17C H17A 109.5 . . ?
C213 C17C H17B 109.5 . . ?
C213 C17C H17C 109.5 . . ?
H18A C18C H18B 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
C213 C18C H18A 109.5 . . ?
C213 C18C H18B 109.5 . . ?
C213 C18C H18C 109.5 . . ?
H19A C19C H19B 109.5 . . ?
H19A C19C H19C 109.5 . . ?
H19B C19C H19C 109.5 . . ?
C213 C19C H19A 109.5 . . ?
C213 C19C H19B 109.5 . . ?
C213 C19C H19C 109.5 . . ?
H18D C189 H18E 108.3 . . ?
C190 C189 H18D 109.8 . . ?
C190 C189 H18E 109.8 . . ?
N4 C189 H18D 109.8 . . ?
N4 C189 H18E 109.8 . . ?
N4 C189 C190 109.2(4) . . ?
C189 C190 H19D 109.7 . . ?
C189 C190 H19E 109.7 . . ?
H19D C190 H19E 108.2 . . ?
N3 C190 C189 109.9(4) . . ?
N3 C190 H19D 109.7 . . ?
N3 C190 H19E 109.7 . . ?
H19F C191 H19G 108.3 . . ?
C192 C191 H19F 109.9 . . ?
C192 C191 H19G 109.9 . . ?
N4 C191 H19F 109.9 . . ?
N4 C191 H19G 109.9 . . ?
N4 C191 C192 108.8(4) . . ?
C191 C192 H19H 109.9 . . ?
C191 C192 H19I 109.9 . . ?
H19H C192 H19I 108.3 . . ?
N3 C192 C191 108.8(5) . . ?
N3 C192 H19H 109.9 . . ?
N3 C192 H19I 109.9 . . ?
H19J C193 H19K 108.4 . . ?
C194 C193 H19J 110.1 . . ?
C194 C193 H19K 110.1 . . ?
N4 C193 H19J 110.1 . . ?
N4 C193 H19K 110.1 . . ?
N4 C193 C194 108.1(5) . . ?
C193 C194 H19L 109.7 . . ?
C193 C194 H19M 109.7 . . ?
H19L C194 H19M 108.2 . . ?
N3 C194 C193 109.7(5) . . ?
N3 C194 H19L 109.7 . . ?
N3 C194 H19M 109.7 . . ?
H19N C195 H19O 107.5 . . ?
C196 C195 H19N 108.4 . . ?
C196 C195 H19O 108.4 . . ?
C196 C195 N3 115.5(5) . . ?
N3 C195 H19N 108.4 . . ?
N3 C195 H19O 108.4 . . ?
C197 C196 C195 121.6(6) . . ?
C197 C196 C201 116.9(6) . . ?
C201 C196 C195 121.3(6) . . ?
C196 C197 H197 119.2 . . ?
C198 C197 C196 121.6(6) . . ?
C198 C197 H197 119.2 . . ?
C197 C198 H198 119.4 . . ?
C197 C198 C199 121.2(6) . . ?
C199 C198 H198 119.4 . . ?
C198 C199 C202 121.9(6) . . ?
C200 C199 C198 116.8(6) . . ?
C200 C199 C202 121.3(6) . . ?
C199 C200 H200 119.1 . . ?
C201 C200 C199 121.7(6) . . ?
C201 C200 H200 119.1 . . ?
C196 C201 H201 119.1 . . ?
C200 C201 C196 121.8(6) . . ?
C200 C201 H201 119.1 . . ?
C199 C202 C204 110.3(6) . . ?
C203 C202 C199 108.4(6) . . ?
C203 C202 C204 108.0(7) . . ?
C205 C202 C199 113.7(6) . . ?
C205 C202 C203 109.3(7) . . ?
C205 C202 C204 106.9(7) . . ?
C202 C203 H20A 109.5 . . ?
C202 C203 H20B 109.5 . . ?
C202 C203 H20C 109.5 . . ?
H20A C203 H20B 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
C202 C204 H20D 109.5 . . ?
C202 C204 H20E 109.5 . . ?
C202 C204 H20F 109.5 . . ?
H20D C204 H20E 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
C202 C205 H20G 109.5 . . ?
C202 C205 H20H 109.5 . . ?
C202 C205 H20I 109.5 . . ?
H20G C205 H20H 109.5 . . ?
H20G C205 H20I 109.5 . . ?
H20H C205 H20I 109.5 . . ?
H20J C206 H20K 107.5 . . ?
C207 C206 H20J 108.4 . . ?
C207 C206 H20K 108.4 . . ?
C207 C206 N4 115.5(5) . . ?
N4 C206 H20J 108.4 . . ?
N4 C206 H20K 108.4 . . ?
C208 C207 C206 119.5(6) . . ?
C212 C207 C206 121.4(6) . . ?
C212 C207 C208 118.7(6) . . ?
C207 C208 H208 119.9 . . ?
C209 C208 C207 120.2(7) . . ?
C209 C208 H208 119.9 . . ?
C208 C209 H209 119.0 . . ?
C208 C209 C210 122.0(7) . . ?
C210 C209 H209 119.0 . . ?
C209 C210 C213 120.9(7) . . ?
C211 C210 C209 116.4(7) . . ?
C211 C210 C213 122.7(8) . . ?
C210 C211 H211 118.7 . . ?
C210 C211 C212 122.6(8) . . ?
C212 C211 H211 118.7 . . ?
C207 C212 C211 120.0(7) . . ?
C207 C212 H212 120.0 . . ?
C211 C212 H212 120.0 . . ?
C15C C213 C14C 96.8(12) . . ?
C16C C213 C14C 108.6(13) . . ?
C16C C213 C15C 114.9(11) . . ?
C16C C213 C210 115.1(10) . . ?
C18C C213 C17C 100.4(13) . . ?
C19C C213 C17C 110.9(15) . . ?
C19C C213 C18C 115.5(14) . . ?
C19C C213 C210 113.0(11) . . ?
C210 C213 C14C 110.5(9) . . ?
C210 C213 C15C 109.4(8) . . ?
C210 C213 C17C 104.4(8) . . ?
C210 C213 C18C 111.3(9) . . ?
C190 N3 C192 108.2(4) . . ?
C190 N3 C194 108.0(5) . . ?
C190 N3 C195 111.1(4) . . ?
C192 N3 C194 108.6(4) . . ?
C192 N3 C195 112.3(4) . . ?
C194 N3 C195 108.5(4) . . ?
C189 N4 C191 109.5(5) . . ?
C189 N4 C193 107.8(4) . . ?
C189 N4 C206 111.5(4) . . ?
C191 N4 C206 107.9(4) . . ?
C193 N4 C191 107.7(4) . . ?
C193 N4 C206 112.3(5) . . ?
H16G C161 H16H 108.4 . . ?
C162 C161 H16G 110.1 . . ?
C162 C161 H16H 110.1 . . ?
N1 C161 H16G 110.1 . . ?
N1 C161 H16H 110.1 . . ?
N1 C161 C162 108.0(5) . . ?
C161 C162 H16I 109.5 . . ?
C161 C162 H16J 109.5 . . ?
C161 C162 N2 110.8(4) . . ?
H16I C162 H16J 108.1 . . ?
N2 C162 H16I 109.5 . . ?
N2 C162 H16J 109.5 . . ?
H16K C163 H16L 108.3 . . ?
C164 C163 H16K 109.8 . . ?
C164 C163 H16L 109.8 . . ?
N2 C163 H16K 109.8 . . ?
N2 C163 H16L 109.8 . . ?
N2 C163 C164 109.3(5) . . ?
C163 C164 H16M 109.7 . . ?
C163 C164 H16N 109.7 . . ?
H16M C164 H16N 108.2 . . ?
N1 C164 C163 110.0(5) . . ?
N1 C164 H16M 109.7 . . ?
N1 C164 H16N 109.7 . . ?
H16O C165 H16P 108.2 . . ?
C166 C165 H16O 109.8 . . ?
C166 C165 H16P 109.8 . . ?
N1 C165 H16O 109.8 . . ?
N1 C165 H16P 109.8 . . ?
N1 C165 C166 109.5(5) . . ?
C165 C166 H16Q 109.8 . . ?
C165 C166 H16R 109.8 . . ?
H16Q C166 H16R 108.3 . . ?
N2 C166 C165 109.4(4) . . ?
N2 C166 H16Q 109.8 . . ?
N2 C166 H16R 109.8 . . ?
H16S C167 H16T 107.6 . . ?
C168 C167 H16S 108.6 . . ?
C168 C167 H16T 108.6 . . ?
C168 C167 N1 114.5(5) . . ?
N1 C167 H16S 108.6 . . ?
N1 C167 H16T 108.6 . . ?
C169 C168 C167 121.8(6) . . ?
C173 C168 C167 121.5(6) . . ?
C173 C168 C169 116.6(7) . . ?
C168 C169 H169 119.0 . . ?
C170 C169 C168 122.0(7) . . ?
C170 C169 H169 119.0 . . ?
C169 C170 H170 119.2 . . ?
C169 C170 C171 121.5(7) . . ?
C171 C170 H170 119.2 . . ?
C170 C171 C172 116.9(7) . . ?
C170 C171 C174 121.4(6) . . ?
C172 C171 C174 121.7(6) . . ?
C171 C172 H172 119.1 . . ?
C173 C172 C171 121.8(6) . . ?
C173 C172 H172 119.1 . . ?
C168 C173 H173 119.4 . . ?
C172 C173 C168 121.2(7) . . ?
C172 C173 H173 119.4 . . ?
C171 C174 C176 111.9(7) . . ?
C175 C174 C171 113.6(7) . . ?
C175 C174 C176 104.3(8) . . ?
C175 C174 C177 110.3(8) . . ?
C177 C174 C171 109.1(6) . . ?
C177 C174 C176 107.5(6) . . ?
C174 C175 H17D 109.5 . . ?
C174 C175 H17E 109.5 . . ?
C174 C175 H17F 109.5 . . ?
H17D C175 H17E 109.5 . . ?
H17D C175 H17F 109.5 . . ?
H17E C175 H17F 109.5 . . ?
C174 C176 H17G 109.5 . . ?
C174 C176 H17H 109.5 . . ?
C174 C176 H17I 109.5 . . ?
H17G C176 H17H 109.5 . . ?
H17G C176 H17I 109.5 . . ?
H17H C176 H17I 109.5 . . ?
C174 C177 H17J 109.5 . . ?
C174 C177 H17K 109.5 . . ?
C174 C177 H17L 109.5 . . ?
H17J C177 H17K 109.5 . . ?
H17J C177 H17L 109.5 . . ?
H17K C177 H17L 109.5 . . ?
H17M C178 H17N 107.4 . . ?
C179 C178 H17M 108.3 . . ?
C179 C178 H17N 108.3 . . ?
C179 C178 N2 115.9(5) . . ?
N2 C178 H17M 108.3 . . ?
N2 C178 H17N 108.3 . . ?
C180 C179 C178 119.5(6) . . ?
C184 C179 C178 121.7(6) . . ?
C184 C179 C180 118.6(6) . . ?
C179 C180 H180 120.0 . . ?
C181 C180 C179 120.0(6) . . ?
C181 C180 H180 120.0 . . ?
C180 C181 H181 119.1 . . ?
C180 C181 C182 121.9(6) . . ?
C182 C181 H181 119.1 . . ?
C181 C182 C185 120.3(6) . . ?
C183 C182 C181 116.8(6) . . ?
C183 C182 C185 122.9(7) . . ?
C182 C183 H183 118.9 . . ?
C184 C183 C182 122.1(7) . . ?
C184 C183 H183 118.9 . . ?
C179 C184 C183 120.5(6) . . ?
C179 C184 H184 119.7 . . ?
C183 C184 H184 119.7 . . ?
C182 C185 C186 112.7(6) . . ?
C182 C185 C187 109.6(6) . . ?
C186 C185 C187 105.2(6) . . ?
C188 C185 C182 110.6(6) . . ?
C188 C185 C186 107.3(7) . . ?
C188 C185 C187 111.4(7) . . ?
C185 C186 H18F 109.5 . . ?
C185 C186 H18G 109.5 . . ?
C185 C186 H18H 109.5 . . ?
H18F C186 H18G 109.5 . . ?
H18F C186 H18H 109.5 . . ?
H18G C186 H18H 109.5 . . ?
C185 C187 H18I 109.5 . . ?
C185 C187 H18J 109.5 . . ?
C185 C187 H18K 109.5 . . ?
H18I C187 H18J 109.5 . . ?
H18I C187 H18K 109.5 . . ?
H18J C187 H18K 109.5 . . ?
C185 C188 H18L 109.5 . . ?
C185 C188 H18M 109.5 . . ?
C185 C188 H18N 109.5 . . ?
H18L C188 H18M 109.5 . . ?
H18L C188 H18N 109.5 . . ?
H18M C188 H18N 109.5 . . ?
C161 N1 C165 108.4(4) . . ?
C161 N1 C167 110.8(4) . . ?
C164 N1 C161 109.4(5) . . ?
C164 N1 C165 107.5(5) . . ?
C164 N1 C167 109.7(5) . . ?
C165 N1 C167 111.1(5) . . ?
C163 N2 C162 106.8(4) . . ?
C163 N2 C166 108.3(4) . . ?
C163 N2 C178 113.8(5) . . ?
C166 N2 C162 107.4(5) . . ?
C166 N2 C178 111.6(4) . . ?
C178 N2 C162 108.7(4) . . ?
F19 P4 F20 167.0(10) . . ?
F19 P4 F21 95.1(8) . . ?
F19 P4 F22 102.3(7) . . ?
F19 P4 F23 90.8(9) . . ?
F19 P4 F24 107.6(8) . . ?
F21 P4 F20 77.9(5) . . ?
F21 P4 F23 81.4(6) . . ?
F22 P4 F20 82.4(6) . . ?
F22 P4 F21 158.3(8) . . ?
F22 P4 F23 85.4(6) . . ?
F23 P4 F20 77.3(5) . . ?
F24 P4 F20 83.5(7) . . ?
F24 P4 F21 89.8(7) . . ?
F24 P4 F22 97.0(8) . . ?
F24 P4 F23 160.2(8) . . ?
F20 P4B F19 168.0(10) . . ?
F20 P4B F21 102.3(8) . . ?
F20 P4B F22 94.2(9) . . ?
F20 P4B F23 106.0(8) . . ?
F20 P4B F24 91.6(9) . . ?
F21 P4B F19 83.5(7) . . ?
F21 P4B F22 159.7(8) . . ?
F21 P4B F24 86.3(7) . . ?
F22 P4B F19 78.2(5) . . ?
F22 P4B F24 81.5(6) . . ?
F23 P4B F19 83.3(8) . . ?
F23 P4B F21 97.4(9) . . ?
F23 P4B F22 89.2(7) . . ?
F23 P4B F24 160.6(8) . . ?
F24 P4B F19 78.2(5) . . ?
F7 P2 F8 89.3(2) . . ?
F7 P2 F10 177.1(3) . . ?
F7 P2 F11 90.9(2) . . ?
F7 P2 F12 91.1(2) . . ?
F9 P2 F7 92.4(2) . . ?
F9 P2 F8 178.0(3) . . ?
F9 P2 F10 90.5(3) . . ?
F9 P2 F11 90.7(2) . . ?
F9 P2 F12 92.0(2) . . ?
F10 P2 F8 87.8(2) . . ?
F11 P2 F8 88.3(2) . . ?
F11 P2 F10 89.3(2) . . ?
F11 P2 F12 176.5(3) . . ?
F12 P2 F8 88.9(2) . . ?
F12 P2 F10 88.5(2) . . ?
F13 P3 F14 176.8(3) . . ?
F13 P3 F15 92.2(3) . . ?
F13 P3 F16 87.4(3) . . ?
F13 P3 F17 93.9(3) . . ?
F13 P3 F18 89.4(3) . . ?
F15 P3 F14 88.2(3) . . ?
F15 P3 F16 89.8(3) . . ?
F16 P3 F14 89.4(3) . . ?
F17 P3 F14 89.3(3) . . ?
F17 P3 F15 89.6(3) . . ?
F17 P3 F16 178.5(3) . . ?
F18 P3 F14 90.2(3) . . ?
F18 P3 F15 178.4(3) . . ?
F18 P3 F16 90.0(3) . . ?
F18 P3 F17 90.6(3) . . ?
F2 P1 F1 179.5(3) . . ?
F3 P1 F1 91.7(3) . . ?
F3 P1 F2 88.3(3) . . ?
F3 P1 F4 176.5(4) . . ?
F3 P1 F5 86.8(4) . . ?
F4 P1 F1 88.0(3) . . ?
F4 P1 F2 91.9(3) . . ?
F5 P1 F1 88.9(3) . . ?
F5 P1 F2 90.6(3) . . ?
F5 P1 F4 89.7(4) . . ?
F6 P1 F1 91.9(3) . . ?
F6 P1 F2 88.6(3) . . ?
F6 P1 F3 95.8(4) . . ?
F6 P1 F4 87.7(4) . . ?
F6 P1 F5 177.2(4) . . ?
N10 C235 C236 179.0(9) . . ?
C235 C236 H23I 109.5 . . ?
C235 C236 H23J 109.5 . . ?
C235 C236 H23K 109.5 . . ?
H23I C236 H23J 109.5 . . ?
H23I C236 H23K 109.5 . . ?
H23J C236 H23K 109.5 . . ?
N6 C219 C220 172.0(14) . . ?
C219 C220 H22D 109.5 . . ?
C219 C220 H22E 109.5 . . ?
C219 C220 H22F 109.5 . . ?
H22D C220 H22E 109.5 . . ?
H22D C220 H22F 109.5 . . ?
H22E C220 H22F 109.5 . . ?
N13 C233 C234 180(5) . . ?
C233 C234 H23L 109.5 . . ?
C233 C234 H23M 109.5 . . ?
C233 C234 H23N 109.5 . . ?
H23L C234 H23M 109.5 . . ?
H23L C234 H23N 109.5 . . ?
H23M C234 H23N 109.5 . . ?
N11 C227 C228 174.3(12) . . ?
C227 C228 H22G 109.5 . . ?
C227 C228 H22H 109.5 . . ?
C227 C228 H22I 109.5 . . ?
H22G C228 H22H 109.5 . . ?
H22G C228 H22I 109.5 . . ?
H22H C228 H22I 109.5 . . ?
N8 C229 C230 176(2) . . ?
C229 C230 H23O 109.5 . . ?
C229 C230 H23P 109.5 . . ?
C229 C230 H23Q 109.5 . . ?
H23O C230 H23P 109.5 . . ?
H23O C230 H23Q 109.5 . . ?
H23P C230 H23Q 109.5 . . ?
N5 C221 C222 172(2) . . ?
C221 C222 H22J 109.5 . . ?
C221 C222 H22K 109.5 . . ?
C221 C222 H22L 109.5 . . ?
H22J C222 H22K 109.5 . . ?
H22J C222 H22L 109.5 . . ?
H22K C222 H22L 109.5 . . ?
N7 C217 C218 177.9(11) . . ?
C217 C218 H21C 109.5 . . ?
C217 C218 H21D 109.5 . . ?
C217 C218 H21E 109.5 . . ?
H21C C218 H21D 109.5 . . ?
H21C C218 H21E 109.5 . . ?
H21D C218 H21E 109.5 . . ?
N9 C223 C224 179.4(11) . . ?
C223 C224 H22M 109.5 . . ?
C223 C224 H22N 109.5 . . ?
C223 C224 H22O 109.5 . . ?
H22M C224 H22N 109.5 . . ?
H22M C224 H22O 109.5 . . ?
H22N C224 H22O 109.5 . . ?
N12 C225 C226 173(2) . . ?
C225 C226 H22P 109.5 . . ?
C225 C226 H22Q 109.5 . . ?
C225 C226 H22R 109.5 . . ?
H22P C226 H22Q 109.5 . . ?
H22P C226 H22R 109.5 . . ?
H22Q C226 H22R 109.5 . . ?
N15 C231 C232 161(4) . . ?
C231 C232 H23C 109.5 . . ?
C231 C232 H23D 109.4 . . ?
C231 C232 H23E 109.6 . . ?
H23C C232 H23D 109.5 . . ?
H23C C232 H23E 109.4 . . ?
H23D C232 H23E 109.5 . . ?
H23F C232 H23G 109.5 . . ?
H23F C232 H23H 109.4 . . ?
H23G C232 H23H 109.5 . . ?
C237 C232 H23F 109.8 . . ?
C237 C232 H23G 109.2 . . ?
C237 C232 H23H 109.4 . . ?
N14 C237 C232 174.5(19) . . ?

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
C1 C2 C3 C4 -1.0(9) . . . . ?
C1 C2 C3 O6 177.9(5) . . . . ?
C1 C2 O5 C49 103.4(6) . . . . ?
C1 C6 C7 C8 179.1(5) . . . . ?
C1 C48 O4 C47 177.0(5) . . . . ?
C2 C1 C6 C5 -0.8(8) . . . . ?
C2 C1 C6 C7 -179.9(5) . . . . ?
C2 C1 C48 O4 107.0(6) . . . . ?
C2 C3 C4 C5 -1.5(8) . . . . ?
C2 C3 C4 C11 171.9(5) . . . . ?
C2 C3 O6 C53 -76.9(7) . . . . ?
C3 C2 O5 C49 -81.7(7) . . . . ?
C3 C4 C5 C6 2.9(8) . . . . ?
C3 C4 C5 C10 -179.7(5) . . . . ?
C3 C4 C11 O1 -106.0(6) . . . . ?
C4 C3 O6 C53 102.0(7) . . . . ?
C4 C5 C6 C1 -1.7(8) . . . . ?
C4 C5 C6 C7 177.4(5) . . . . ?
C4 C5 C10 C9 -177.2(5) . . . . ?
C4 C11 O1 C12 -167.4(5) . . . . ?
C5 C4 C11 O1 67.5(6) . . . . ?
C5 C6 C7 C8 -0.1(8) . . . . ?
C6 C1 C2 C3 2.2(8) . . . . ?
C6 C1 C2 O5 176.9(5) . . . . ?
C6 C1 C48 O4 -69.1(7) . . . . ?
C6 C5 C10 C9 0.3(8) . . . . ?
C6 C7 C8 C9 0.2(9) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C8 C9 C10 C5 -0.2(9) . . . . ?
C10 C5 C6 C1 -179.3(5) . . . . ?
C10 C5 C6 C7 -0.2(8) . . . . ?
C11 C4 C5 C6 -170.7(5) . . . . ?
C11 C4 C5 C10 6.7(8) . . . . ?
C12 C13 C14 C15 179.2(6) . . . . ?
C12 C13 C14 O7 -1.8(9) . . . . ?
C12 C13 C18 C17 -177.6(6) . . . . ?
C12 C13 C18 C19 1.9(9) . . . . ?
C13 C12 O1 C11 175.1(5) . . . . ?
C13 C14 C15 C16 -3.8(10) . . . . ?
C13 C14 O7 C57 176.8(7) . . . . ?
C13 C18 C19 C20 -175.9(6) . . . . ?
C14 C13 C18 C17 -3.4(9) . . . . ?
C14 C13 C18 C19 176.1(6) . . . . ?
C14 C15 C16 C17 1.0(10) . . . . ?
C15 C14 O7 C57 -4.2(10) . . . . ?
C15 C16 C17 C18 0.5(10) . . . . ?
C15 C16 C17 C22 -175.0(6) . . . . ?
C16 C17 C18 C13 0.7(9) . . . . ?
C16 C17 C18 C19 -178.9(6) . . . . ?
C16 C17 C22 C21 175.6(6) . . . . ?
C16 C17 C22 C23 -1.4(9) . . . . ?
C17 C18 C19 C20 3.7(9) . . . . ?
C17 C22 C23 O2 83.4(7) . . . . ?
C18 C13 C14 C15 5.0(10) . . . . ?
C18 C13 C14 O7 -176.0(6) . . . . ?
C18 C17 C22 C21 0.1(9) . . . . ?
C18 C17 C22 C23 -176.9(6) . . . . ?
C18 C19 C20 C21 -0.9(10) . . . . ?
C19 C20 C21 C22 -2.3(10) . . . . ?
C19 C20 C21 O8 177.5(6) . . . . ?
C20 C21 C22 C17 2.7(10) . . . . ?
C20 C21 C22 C23 179.7(6) . . . . ?
C20 C21 O8 C61 3.5(10) . . . . ?
C21 C22 C23 O2 -93.6(7) . . . . ?
C22 C17 C18 C13 176.3(5) . . . . ?
C22 C17 C18 C19 -3.2(9) . . . . ?
C22 C21 O8 C61 -176.6(7) . . . . ?
C22 C23 O2 C24 157.0(5) . . . . ?
C24 C25 C26 C27 171.8(5) . . . . ?
C24 C25 C26 O9 -3.7(8) . . . . ?
C24 C25 C30 C29 -169.2(5) . . . . ?
C24 C25 C30 C31 10.3(8) . . . . ?
C25 C24 O2 C23 -170.8(5) . . . . ?
C25 C26 C27 C28 -1.9(9) . . . . ?
C25 C26 C27 O10 177.1(5) . . . . ?
C25 C26 O9 C65 -93.4(7) . . . . ?
C25 C30 C31 C32 -177.3(5) . . . . ?
C26 C25 C30 C29 4.9(8) . . . . ?
C26 C25 C30 C31 -175.6(5) . . . . ?
C26 C27 C28 C29 3.3(8) . . . . ?
C26 C27 C28 C35 -172.4(5) . . . . ?
C26 C27 O10 C69 84.0(7) . . . . ?
C27 C26 O9 C65 90.9(7) . . . . ?
C27 C28 C29 C30 -0.6(8) . . . . ?
C27 C28 C29 C34 -180.0(5) . . . . ?
C27 C28 C35 O3 107.2(6) . . . . ?
C28 C27 O10 C69 -97.0(7) . . . . ?
C28 C29 C30 C25 -3.6(8) . . . . ?
C28 C29 C30 C31 176.9(5) . . . . ?
C28 C29 C34 C33 -177.8(5) . . . . ?
C28 C35 O3 C36 -178.9(5) . . . . ?
C29 C28 C35 O3 -68.3(7) . . . . ?
C29 C30 C31 C32 2.2(8) . . . . ?
C30 C25 C26 C27 -2.3(8) . . . . ?
C30 C25 C26 O9 -177.8(5) . . . . ?
C30 C29 C34 C33 2.8(8) . . . . ?
C30 C31 C32 C33 0.4(8) . . . . ?
C31 C32 C33 C34 -1.3(9) . . . . ?
C32 C33 C34 C29 -0.3(9) . . . . ?
C34 C29 C30 C25 175.8(5) . . . . ?
C34 C29 C30 C31 -3.7(8) . . . . ?
C35 C28 C29 C30 175.1(5) . . . . ?
C35 C28 C29 C34 -4.3(8) . . . . ?
C36 C37 C38 C39 173.0(6) . . . . ?
C36 C37 C38 O11 -7.7(9) . . . . ?
C36 C37 C42 C41 -171.2(6) . . . . ?
C36 C37 C42 C43 8.2(10) . . . . ?
C37 C36 O3 C35 -166.2(6) . . . . ?
C37 C38 C39 C40 -2.6(10) . . . . ?
C37 C38 O11 C73 -177.9(6) . . . . ?
C37 C42 C43 C44 -178.2(7) . . . . ?
C38 C37 C42 C41 -0.3(10) . . . . ?
C38 C37 C42 C43 179.2(6) . . . . ?
C38 C39 C40 C41 1.4(10) . . . . ?
C39 C38 O11 C73 1.4(10) . . . . ?
C39 C40 C41 C42 0.4(10) . . . . ?
C39 C40 C41 C46 -179.7(6) . . . . ?
C40 C41 C42 C37 -0.9(9) . . . . ?
C40 C41 C42 C43 179.6(6) . . . . ?
C40 C41 C46 C45 179.0(6) . . . . ?
C40 C41 C46 C47 2.1(10) . . . . ?
C41 C42 C43 C44 1.3(10) . . . . ?
C41 C46 C47 O4 81.2(7) . . . . ?
C42 C37 C38 C39 2.0(10) . . . . ?
C42 C37 C38 O11 -178.7(6) . . . . ?
C42 C41 C46 C45 -1.1(10) . . . . ?
C42 C41 C46 C47 -177.9(6) . . . . ?
C42 C43 C44 C45 -0.8(11) . . . . ?
C43 C44 C45 C46 -0.7(11) . . . . ?
C43 C44 C45 O12 174.7(7) . . . . ?
C44 C45 C46 C41 1.6(10) . . . . ?
C44 C45 C46 C47 178.6(6) . . . . ?
C44 C45 O12 C77 58.3(9) . . . . ?
C45 C46 C47 O4 -95.7(7) . . . . ?
C46 C41 C42 C37 179.2(6) . . . . ?
C46 C41 C42 C43 -0.3(9) . . . . ?
C46 C45 O12 C77 -126.3(7) . . . . ?
C46 C47 O4 C48 169.4(5) . . . . ?
C48 C1 C2 C3 -174.0(5) . . . . ?
C48 C1 C2 O5 0.7(8) . . . . ?
C48 C1 C6 C5 175.5(5) . . . . ?
C48 C1 C6 C7 -3.6(8) . . . . ?
C49 C50 C51 C52 177.4(8) . . . . ?
C50 C49 O5 C2 176.6(6) . . . . ?
C53 C54 C55 C56 -176.6(9) . . . . ?
C54 C53 O6 C3 171.9(6) . . . . ?
C57 C58 C59 C60 -174.2(12) . . . . ?
C57 C58B C59B C60 -172.6(13) . . . . ?
C58 C57 O7 C14 -160.2(9) . . . . ?
C58B C57 O7 C14 165.4(12) . . . . ?
C61 C62 C63 C64 169.0(11) . . . . ?
C61 C62 C63B C64B -178.6(19) . . . . ?
C62 C61 O8 C21 -179.2(8) . . . . ?
C65 C66 C67 C68 -164.9(12) . . . . ?
C65 C66 C67B C68B -163.0(19) . . . . ?
C66 C65 O9 C26 175.7(7) . . . . ?
C69 C70 C71 C72 -165.3(12) . . . . ?
C69 C70 C71 C72B -98(2) . . . . ?
C70 C69 O10 C27 171.6(7) . . . . ?
C73 C74 C75 C76 60.6(13) . . . . ?
C73 C74 C75B C76B 172.7(18) . . . . ?
C74 C73 O11 C38 -176.6(7) . . . . ?
C77 C78 C79 C80 179.8(9) . . . . ?
C78 C77 O12 C45 174.8(7) . . . . ?
O1 C12 C13 C14 -101.3(7) . . . . ?
O1 C12 C13 C18 72.8(7) . . . . ?
O2 C24 C25 C26 -114.2(6) . . . . ?
O2 C24 C25 C30 59.7(7) . . . . ?
O3 C36 C37 C38 -94.5(7) . . . . ?
O3 C36 C37 C42 76.5(8) . . . . ?
O5 C2 C3 C4 -175.8(5) . . . . ?
O5 C2 C3 O6 3.1(8) . . . . ?
O5 C49 C50 C51 171.0(6) . . . . ?
O6 C3 C4 C5 179.6(5) . . . . ?
O6 C3 C4 C11 -7.0(8) . . . . ?
O6 C53 C54 C55 -177.6(7) . . . . ?
O7 C14 C15 C16 177.2(6) . . . . ?
O7 C57 C58 C59 -59.6(16) . . . . ?
O7 C57 C58B C59B 68(2) . . . . ?
O8 C21 C22 C17 -177.2(6) . . . . ?
O8 C21 C22 C23 -0.1(9) . . . . ?
O8 C61 C62 C63 -49.0(16) . . . . ?
O8 C61 C62 C63B 49(3) . . . . ?
O9 C26 C27 C28 173.7(5) . . . . ?
O9 C26 C27 O10 -7.3(8) . . . . ?
O9 C65 C66 C67 -63.2(14) . . . . ?
O9 C65 C66 C67B 25.8(18) . . . . ?
O10 C27 C28 C29 -175.6(5) . . . . ?
O10 C27 C28 C35 8.7(8) . . . . ?
O10 C69 C70 C71 -61.3(11) . . . . ?
O11 C38 C39 C40 178.2(6) . . . . ?
O11 C73 C74 C75 165.7(9) . . . . ?
O11 C73 C74 C75B 78.9(16) . . . . ?
O12 C45 C46 C41 -173.8(6) . . . . ?
O12 C45 C46 C47 3.1(9) . . . . ?
O12 C77 C78 C79 -42.2(13) . . . . ?
C1C C137 O17 C94 -163.6(7) . . . . ?
C1J C1K C150 C149 70.6(18) . . . . ?
C2C C1C C137 O17 -68.1(12) . . . . ?
C6C C5C C130 C129 179.7(16) . . . . ?
C11C C141 O18 C101 169.3(9) . . . . ?
C12C C11C C141 O18 73.6(16) . . . . ?
C22C C21C C158 C157 -113(2) . . . . ?
C81 C82 C83 C84 -0.7(9) . . . . ?
C81 C82 C83 O24 179.7(5) . . . . ?
C81 C82 O23 C129 -102.5(7) . . . . ?
C81 C86 C87 C88 -178.5(5) . . . . ?
C81 C128 O16 C127 -179.8(5) . . . . ?
C82 C81 C86 C85 -0.1(8) . . . . ?
C82 C81 C86 C87 178.7(5) . . . . ?
C82 C81 C128 O16 -103.4(6) . . . . ?
C82 C83 C84 C85 2.5(8) . . . . ?
C82 C83 C84 C91 -171.8(5) . . . . ?
C82 C83 O24 C133 78.0(7) . . . . ?
C83 C82 O23 C129 82.9(7) . . . . ?
C83 C84 C85 C86 -3.1(8) . . . . ?
C83 C84 C85 C90 -179.3(5) . . . . ?
C83 C84 C91 O13 105.3(6) . . . . ?
C84 C83 O24 C133 -101.6(7) . . . . ?
C84 C85 C86 C81 1.9(8) . . . . ?
C84 C85 C86 C87 -176.9(5) . . . . ?
C84 C85 C90 C89 176.8(5) . . . . ?
C84 C91 O13 C92 167.9(5) . . . . ?
C85 C84 C91 O13 -68.9(6) . . . . ?
C85 C86 C87 C88 0.3(8) . . . . ?
C86 C81 C82 C83 -0.6(8) . . . . ?
C86 C81 C82 O23 -175.0(5) . . . . ?
C86 C81 C128 O16 71.5(7) . . . . ?
C86 C85 C90 C89 0.5(8) . . . . ?
C86 C87 C88 C89 0.2(8) . . . . ?
C87 C88 C89 C90 -0.3(8) . . . . ?
C88 C89 C90 C85 -0.1(8) . . . . ?
C90 C85 C86 C81 178.2(5) . . . . ?
C90 C85 C86 C87 -0.6(8) . . . . ?
C91 C84 C85 C86 171.3(5) . . . . ?
C91 C84 C85 C90 -4.9(8) . . . . ?
C92 C93 C94 C95 178.4(6) . . . . ?
C92 C93 C94 O17 -1.4(9) . . . . ?
C92 C93 C98 C97 179.4(6) . . . . ?
C92 C93 C98 C99 2.1(9) . . . . ?
C93 C92 O13 C91 -177.1(5) . . . . ?
C93 C94 C95 C96 3.4(10) . . . . ?
C93 C94 O17 C137 175.7(6) . . . . ?
C93 C98 C99 C100 176.2(6) . . . . ?
C94 C93 C98 C97 1.6(9) . . . . ?
C94 C93 C98 C99 -175.7(6) . . . . ?
C94 C95 C96 C97 -0.9(10) . . . . ?
C95 C94 O17 C137 -4.1(10) . . . . ?
C95 C96 C97 C98 -1.1(9) . . . . ?
C95 C96 C97 C102 175.6(6) . . . . ?
C96 C97 C98 C93 0.8(9) . . . . ?
C96 C97 C98 C99 178.2(6) . . . . ?
C96 C97 C102 C101 -176.2(6) . . . . ?
C96 C97 C102 C103 0.1(9) . . . . ?
C97 C98 C99 C100 -1.2(10) . . . . ?
C97 C102 C103 O14 -76.4(7) . . . . ?
C98 C93 C94 C95 -3.7(10) . . . . ?
C98 C93 C94 O17 176.5(6) . . . . ?
C98 C97 C102 C101 0.4(9) . . . . ?
C98 C97 C102 C103 176.7(6) . . . . ?
C98 C99 C100 C101 -0.7(11) . . . . ?
C99 C100 C101 C102 2.6(11) . . . . ?
C99 C100 C101 O18 -176.7(6) . . . . ?
C100 C101 C102 C97 -2.4(10) . . . . ?
C100 C101 C102 C103 -178.7(6) . . . . ?
C100 C101 O18 C141 2.4(10) . . . . ?
C101 C102 C103 O14 99.9(7) . . . . ?
C102 C97 C98 C93 -176.0(6) . . . . ?
C102 C97 C98 C99 1.4(9) . . . . ?
C102 C101 O18 C141 -176.9(7) . . . . ?
C102 C103 O14 C104 -158.4(5) . . . . ?
C104 C105 C106 C107 -173.5(5) . . . . ?
C104 C105 C106 O19 4.1(8) . . . . ?
C104 C105 C110 C109 170.4(5) . . . . ?
C104 C105 C110 C111 -7.8(8) . . . . ?
C105 C104 O14 C103 165.2(5) . . . . ?
C105 C106 C107 C108 4.2(9) . . . . ?
C105 C106 C107 O20 -177.1(5) . . . . ?
C105 C106 O19 C145 91.7(7) . . . . ?
C105 C110 C111 C112 176.3(5) . . . . ?
C106 C105 C110 C109 -4.6(8) . . . . ?
C106 C105 C110 C111 177.3(5) . . . . ?
C106 C107 C108 C109 -6.1(9) . . . . ?
C106 C107 C108 C115 172.8(5) . . . . ?
C106 C107 O20 C149 -72.5(8) . . . . ?
C107 C106 O19 C145 -90.6(7) . . . . ?
C107 C108 C109 C110 2.6(8) . . . . ?
C107 C108 C109 C114 180.0(6) . . . . ?
C107 C108 C115 O15 -110.2(6) . . . . ?
C108 C107 O20 C149 106.2(8) . . . . ?
C108 C109 C110 C105 2.6(8) . . . . ?
C108 C109 C110 C111 -179.2(5) . . . . ?
C108 C109 C114 C113 -179.8(6) . . . . ?
C108 C115 O15 C116 179.4(6) . . . . ?
C109 C108 C115 O15 68.7(7) . . . . ?
C109 C110 C111 C112 -1.8(8) . . . . ?
C110 C105 C106 C107 1.3(8) . . . . ?
C110 C105 C106 O19 178.9(5) . . . . ?
C110 C109 C114 C113 -2.4(8) . . . . ?
C110 C111 C112 C113 -0.7(9) . . . . ?
C111 C112 C113 C114 1.7(10) . . . . ?
C112 C113 C114 C109 -0.1(9) . . . . ?
C114 C109 C110 C105 -174.8(5) . . . . ?
C114 C109 C110 C111 3.3(8) . . . . ?
C115 C108 C109 C110 -176.3(5) . . . . ?
C115 C108 C109 C114 1.1(8) . . . . ?
C116 C117 C118 C119 -175.1(6) . . . . ?
C116 C117 C118 O21 2.7(10) . . . . ?
C116 C117 C122 C121 174.0(6) . . . . ?
C116 C117 C122 C123 -6.4(10) . . . . ?
C117 C116 O15 C115 167.8(6) . . . . ?
C117 C118 C119 C120 0.8(11) . . . . ?
C117 C118 O21 C153 154.8(8) . . . . ?
C117 C122 C123 C124 -179.9(8) . . . . ?
C118 C117 C122 C121 -1.1(10) . . . . ?
C118 C117 C122 C123 178.4(6) . . . . ?
C118 C119 C120 C121 -0.7(11) . . . . ?
C119 C118 O21 C153 -27.4(11) . . . . ?
C119 C120 C121 C122 -0.3(10) . . . . ?
C119 C120 C121 C126 -178.6(7) . . . . ?
C120 C121 C122 C117 1.2(10) . . . . ?
C120 C121 C122 C123 -178.4(6) . . . . ?
C120 C121 C126 C125 179.0(7) . . . . ?
C120 C121 C126 C127 -7.2(10) . . . . ?
C121 C122 C123 C124 -0.4(11) . . . . ?
C121 C126 C127 O16 -70.8(8) . . . . ?
C122 C117 C118 C119 0.1(11) . . . . ?
C122 C117 C118 O21 177.9(6) . . . . ?
C122 C121 C126 C125 0.7(11) . . . . ?
C122 C121 C126 C127 174.5(6) . . . . ?
C122 C123 C124 C125 0.0(13) . . . . ?
C123 C124 C125 C126 0.7(14) . . . . ?
C123 C124 C125 O22 -177.3(9) . . . . ?
C124 C125 C126 C121 -1.0(12) . . . . ?
C124 C125 C126 C127 -174.9(7) . . . . ?
C124 C125 O22 C157 -30.7(16) . . . . ?
C125 C126 C127 O16 102.9(8) . . . . ?
C126 C121 C122 C117 179.6(6) . . . . ?
C126 C121 C122 C123 0.0(10) . . . . ?
C126 C125 O22 C157 151.3(11) . . . . ?
C126 C127 O16 C128 -171.5(5) . . . . ?
C128 C81 C82 C83 174.3(5) . . . . ?
C128 C81 C82 O23 -0.2(8) . . . . ?
C128 C81 C86 C85 -175.0(5) . . . . ?
C128 C81 C86 C87 3.8(8) . . . . ?
C129 C130 C131 C132 148.5(15) . . . . ?
C130 C129 O23 C82 177.1(7) . . . . ?
C132 C4C C130 C129 -175.5(13) . . . . ?
C133 C134 C135 C136 176.5(9) . . . . ?
C134 C133 O24 C83 -169.0(6) . . . . ?
C137 C1C C2C C3C -179.1(10) . . . . ?
C137 C138 C139 C140 177(2) . . . . ?
C138 C137 O17 C94 161.6(10) . . . . ?
C141 C11C C12C C13C 179.8(14) . . . . ?
C141 C142 C143 C144 -170.0(19) . . . . ?
C142 C141 O18 C101 -176.2(13) . . . . ?
C145 C146 C147 C148 174.7(8) . . . . ?
C146 C145 O19 C106 -171.6(7) . . . . ?
C149 C150 C151 C152 -166.1(13) . . . . ?
C150 C149 O20 C107 -155.3(8) . . . . ?
C153 C154 C155 C156 76.4(18) . . . . ?
C154 C153 O21 C118 -156.1(9) . . . . ?
C157 C158 C159 C160 -92(2) . . . . ?
C158 C157 O22 C125 -176.6(12) . . . . ?
O13 C92 C93 C94 103.9(7) . . . . ?
O13 C92 C93 C98 -74.0(7) . . . . ?
O14 C104 C105 C106 112.8(6) . . . . ?
O14 C104 C105 C110 -62.1(7) . . . . ?
O15 C116 C117 C118 93.4(8) . . . . ?
O15 C116 C117 C122 -81.7(8) . . . . ?
O17 C94 C95 C96 -176.8(6) . . . . ?
O17 C137 C138 C139 65(2) . . . . ?
O18 C101 C102 C97 177.0(6) . . . . ?
O18 C101 C102 C103 0.7(10) . . . . ?
O18 C141 C142 C143 73(2) . . . . ?
O19 C106 C107 C108 -173.5(5) . . . . ?
O19 C106 C107 O20 5.3(8) . . . . ?
O19 C145 C146 C147 -59.0(11) . . . . ?
O20 C107 C108 C109 175.2(5) . . . . ?
O20 C107 C108 C115 -5.9(8) . . . . ?
O20 C149 C150 C1K 109.3(12) . . . . ?
O20 C149 C150 C151 29.8(15) . . . . ?
O21 C118 C119 C120 -176.9(7) . . . . ?
O21 C153 C154 C155 59.5(15) . . . . ?
O22 C125 C126 C121 177.0(7) . . . . ?
O22 C125 C126 C127 3.1(12) . . . . ?
O22 C157 C158 C21C 77(2) . . . . ?
O22 C157 C158 C159 7(3) . . . . ?
O23 C82 C83 C84 173.9(5) . . . . ?
O23 C82 C83 O24 -5.7(8) . . . . ?
O23 C129 C130 C4C 38.5(18) . . . . ?
O23 C129 C130 C5C -159.5(13) . . . . ?
O23 C129 C130 C131 -19(3) . . . . ?
O24 C83 C84 C85 -177.9(5) . . . . ?
O24 C83 C84 C91 7.8(8) . . . . ?
O24 C133 C134 C135 -179.6(6) . . . . ?
C189 C190 N3 C192 47.9(6) . . . . ?
C189 C190 N3 C194 -69.5(6) . . . . ?
C189 C190 N3 C195 171.7(5) . . . . ?
C190 C189 N4 C191 -68.1(6) . . . . ?
C190 C189 N4 C193 48.8(6) . . . . ?
C190 C189 N4 C206 172.5(5) . . . . ?
C191 C192 N3 C190 -71.3(6) . . . . ?
C191 C192 N3 C194 45.7(6) . . . . ?
C191 C192 N3 C195 165.7(5) . . . . ?
C192 C191 N4 C189 44.6(6) . . . . ?
C192 C191 N4 C193 -72.4(6) . . . . ?
C192 C191 N4 C206 166.2(5) . . . . ?
C193 C194 N3 C190 47.1(6) . . . . ?
C193 C194 N3 C192 -70.1(6) . . . . ?
C193 C194 N3 C195 167.5(5) . . . . ?
C194 C193 N4 C189 -70.2(5) . . . . ?
C194 C193 N4 C191 47.9(6) . . . . ?
C194 C193 N4 C206 166.6(4) . . . . ?
C195 C196 C197 C198 -175.8(6) . . . . ?
C195 C196 C201 C200 177.5(6) . . . . ?
C196 C195 N3 C190 -68.7(6) . . . . ?
C196 C195 N3 C192 52.7(7) . . . . ?
C196 C195 N3 C194 172.8(5) . . . . ?
C196 C197 C198 C199 -1.0(10) . . . . ?
C197 C196 C201 C200 1.5(9) . . . . ?
C197 C198 C199 C200 0.2(9) . . . . ?
C197 C198 C199 C202 -178.9(6) . . . . ?
C198 C199 C200 C201 1.4(10) . . . . ?
C198 C199 C202 C203 105.2(8) . . . . ?
C198 C199 C202 C204 -136.7(7) . . . . ?
C198 C199 C202 C205 -16.6(9) . . . . ?
C199 C200 C201 C196 -2.4(10) . . . . ?
C200 C199 C202 C203 -73.9(8) . . . . ?
C200 C199 C202 C204 44.2(9) . . . . ?
C200 C199 C202 C205 164.2(7) . . . . ?
C201 C196 C197 C198 0.1(9) . . . . ?
C202 C199 C200 C201 -179.4(6) . . . . ?
C206 C207 C208 C209 174.6(6) . . . . ?
C206 C207 C212 C211 -174.9(6) . . . . ?
C207 C206 N4 C189 -58.8(7) . . . . ?
C207 C206 N4 C191 -179.1(5) . . . . ?
C207 C206 N4 C193 62.3(7) . . . . ?
C207 C208 C209 C210 -0.3(10) . . . . ?
C208 C207 C212 C211 -2.6(10) . . . . ?
C208 C209 C210 C211 -1.0(11) . . . . ?
C208 C209 C210 C213 -180.0(7) . . . . ?
C209 C210 C211 C212 0.6(12) . . . . ?
C209 C210 C213 C14C -160.2(10) . . . . ?
C209 C210 C213 C15C -54.8(12) . . . . ?
C209 C210 C213 C16C 76.3(14) . . . . ?
C209 C210 C213 C17C 112.2(11) . . . . ?
C209 C210 C213 C18C 4.7(14) . . . . ?
C209 C210 C213 C19C -127.1(14) . . . . ?
C210 C211 C212 C207 1.3(12) . . . . ?
C211 C210 C213 C14C 20.9(14) . . . . ?
C211 C210 C213 C15C 126.3(11) . . . . ?
C211 C210 C213 C16C -102.6(14) . . . . ?
C211 C210 C213 C17C -66.7(13) . . . . ?
C211 C210 C213 C18C -174.1(11) . . . . ?
C211 C210 C213 C19C 54.0(16) . . . . ?
C212 C207 C208 C209 2.1(9) . . . . ?
C213 C210 C211 C212 179.5(8) . . . . ?
N3 C195 C196 C197 -97.5(7) . . . . ?
N3 C195 C196 C201 86.7(7) . . . . ?
N4 C189 C190 N3 18.6(6) . . . . ?
N4 C191 C192 N3 21.7(6) . . . . ?
N4 C193 C194 N3 19.3(6) . . . . ?
N4 C206 C207 C208 94.7(7) . . . . ?
N4 C206 C207 C212 -93.0(7) . . . . ?
C161 C162 N2 C163 70.5(6) . . . . ?
C161 C162 N2 C166 -45.5(6) . . . . ?
C161 C162 N2 C178 -166.4(5) . . . . ?
C162 C161 N1 C164 -46.1(6) . . . . ?
C162 C161 N1 C165 70.8(6) . . . . ?
C162 C161 N1 C167 -167.1(5) . . . . ?
C163 C164 N1 C161 69.2(6) . . . . ?
C163 C164 N1 C165 -48.3(6) . . . . ?
C163 C164 N1 C167 -169.1(5) . . . . ?
C164 C163 N2 C162 -47.1(6) . . . . ?
C164 C163 N2 C166 68.3(6) . . . . ?
C164 C163 N2 C178 -166.9(5) . . . . ?
C165 C166 N2 C162 68.4(6) . . . . ?
C165 C166 N2 C163 -46.6(6) . . . . ?
C165 C166 N2 C178 -172.6(5) . . . . ?
C166 C165 N1 C161 -47.9(6) . . . . ?
C166 C165 N1 C164 70.2(6) . . . . ?
C166 C165 N1 C167 -169.8(5) . . . . ?
C167 C168 C169 C170 -177.2(6) . . . . ?
C167 C168 C173 C172 177.6(6) . . . . ?
C168 C167 N1 C161 -55.4(6) . . . . ?
C168 C167 N1 C164 -176.2(5) . . . . ?
C168 C167 N1 C165 65.1(6) . . . . ?
C168 C169 C170 C171 -1.0(11) . . . . ?
C169 C168 C173 C172 -0.2(9) . . . . ?
C169 C170 C171 C172 0.8(10) . . . . ?
C169 C170 C171 C174 -179.8(7) . . . . ?
C170 C171 C172 C173 -0.4(10) . . . . ?
C170 C171 C174 C175 -143.3(8) . . . . ?
C170 C171 C174 C176 -25.6(9) . . . . ?
C170 C171 C174 C177 93.2(8) . . . . ?
C171 C172 C173 C168 0.1(10) . . . . ?
C172 C171 C174 C175 36.0(10) . . . . ?
C172 C171 C174 C176 153.7(7) . . . . ?
C172 C171 C174 C177 -87.5(8) . . . . ?
C173 C168 C169 C170 0.6(10) . . . . ?
C174 C171 C172 C173 -179.7(6) . . . . ?
C178 C179 C180 C181 -175.9(5) . . . . ?
C178 C179 C184 C183 176.7(6) . . . . ?
C179 C178 N2 C162 179.6(5) . . . . ?
C179 C178 N2 C163 -61.5(7) . . . . ?
C179 C178 N2 C166 61.4(7) . . . . ?
C179 C180 C181 C182 -0.6(9) . . . . ?
C180 C179 C184 C183 1.9(9) . . . . ?
C180 C181 C182 C183 1.2(9) . . . . ?
C180 C181 C182 C185 179.4(6) . . . . ?
C181 C182 C183 C184 -0.2(10) . . . . ?
C181 C182 C185 C186 171.5(7) . . . . ?
C181 C182 C185 C187 54.7(9) . . . . ?
C181 C182 C185 C188 -68.4(9) . . . . ?
C182 C183 C184 C179 -1.3(10) . . . . ?
C183 C182 C185 C186 -10.4(10) . . . . ?
C183 C182 C185 C187 -127.2(7) . . . . ?
C183 C182 C185 C188 109.7(8) . . . . ?
C184 C179 C180 C181 -1.0(9) . . . . ?
C185 C182 C183 C184 -178.4(6) . . . . ?
N1 C161 C162 N2 -20.6(6) . . . . ?
N1 C165 C166 N2 -19.7(6) . . . . ?
N1 C167 C168 C169 -87.7(7) . . . . ?
N1 C167 C168 C173 94.6(7) . . . . ?
N2 C163 C164 N1 -17.8(6) . . . . ?
N2 C178 C179 C180 -95.2(7) . . . . ?
N2 C178 C179 C184 90.0(7) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
23 14 0 0.1099 23.0000 14.0000 0.0002 -0.9893 -0.1785 0.0444
-23 -13 1 0.1049 -23.0000 -13.0000 0.9998 0.9842 0.1848 -0.0100
-14 -30 -15 0.1891 -14.0001 -30.0000 -15.0003 0.7247 0.1304 -0.6871
-5 30 23 0.2771 -4.9999 30.0000 23.0002 0.0265 0.0035 1.0048
-2 21 -24 0.2398 -2.0000 21.0000 -24.0002 -0.1158 -0.9687 0.1950
0 -8 34 0.2302 0.0000 -8.0000 34.0003 0.1209 0.9715 0.2389
4 -31 -21 0.2988 3.9999 -31.0000 -21.0002 0.0230 0.0600 -0.9910
3 -31 8 0.2969 3.0000 -31.0000 8.0001 0.1169 0.7626 -0.6243
3 -16 -35 0.2807 3.0000 -16.0000 -35.0003 -0.0703 -0.5541 -0.8181
-3 14 36 0.2565 -3.0000 14.0000 36.0003 0.0863 0.6144 0.7860
-21 4 -23 0.1526 -21.0000 4.0000 -23.0004 0.7416 -0.6990 0.0500
19 2 27 0.1924 19.0000 2.0000 27.0004 -0.6987 0.6819 0.1552
-18 -6 -29 0.1729 -18.0000 -6.0000 -29.0004 0.6842 -0.6553 -0.2800
-21 -17 -18 0.1270 -21.0001 -17.0000 -18.0004 0.8987 -0.1991 -0.3545
-24 -7 -12 0.1077 -24.0000 -7.0000 -12.0003 0.9560 -0.2428 -0.0246
-25 3 -4 0.1498 -25.0000 3.0000 -4.0003 0.9397 -0.2314 0.3068
24 9 13 0.1431 24.0000 9.0000 13.0003 -0.9682 0.2311 0.0812
21 -16 -7 0.2887 21.0000 -16.0000 -6.9999 -0.7143 0.1850 -0.6835
-16 1 26 0.1819 -16.0000 1.0000 26.0001 0.6622 0.5635 0.5257
14 23 -11 0.1929 14.0000 23.0000 -10.9999 -0.7249 -0.6371 0.2135
-2 25 31 0.2390 -1.9999 25.0000 31.0003 -0.0393 0.2978 0.9572
14 -15 24 0.2549 14.0000 -15.0000 24.0003 -0.3912 0.8990 -0.2007
8 -32 -12 0.2887 8.0000 -32.0000 -12.0001 -0.1077 0.3098 -0.9492

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9_hm4_sq
_database_code_depnum_ccdc_archive 'CCDC 1913150'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_9_hm4_sq            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.48 Report
RESPONSE: The high wR2 value was caused by the weak diffraction, the large
unit cell and the bad disorder in the structure.
;
_vrf_PLAT026_9_hm4_sq            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check 
RESPONSE: The weak diffraction, large unit cell and very thin crystal
induced the low observed/unique reflections ratio.
;
_vrf_PLAT340_9_hm4_sq            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01266 Ang.  
RESPONSE: The structure contains large amount of disordered groups, which
resulted in the low bond precision on C-C bonds.
;
# end Validation Reply Form

_audit_creation_date             2019-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'5.25(F6 P), 3(C80 H104 O12), 3(C24 H34 N2), 0.75(F5 P), 1.5(C2 H3 N), 0.75(F)'
_chemical_formula_sum            'C335 H448.50 F36 N17.50 O36 P6'
_chemical_formula_weight         6166.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_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                   21.4227(10)
_cell_length_b                   25.9716(16)
_cell_length_c                   31.1544(13)
_cell_angle_alpha                74.340(5)
_cell_angle_beta                 82.060(4)
_cell_angle_gamma                73.651(5)
_cell_volume                     15979.2(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7676
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.7960
_cell_measurement_theta_min      3.8160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6566
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.1104
_exptl_crystal_size_min          0.0184
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.1508
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91782
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.749
_diffrn_reflns_theta_max         66.749
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00   -9.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4013  -77.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega -116.00  -24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4013  -37.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega  -33.00   31.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4013   37.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
  4 omega  -95.00   -2.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4013  125.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega  105.00  178.00   1.0000   97.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega   43.00   91.00   1.0000   97.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega   61.00  145.00   1.0000   97.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  116.00   1.0000   97.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   72.00   1.0000   97.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   63.00  168.00   1.0000   97.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
 11 omega   48.00  141.00   1.0000   97.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 12 omega  120.00  176.00   1.0000   97.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00   89.00   1.0000   97.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   36.00   83.00   1.0000   97.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00  109.00   1.0000   97.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -120.0000 70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0157446000
_diffrn_orient_matrix_UB_12      -0.0507960000
_diffrn_orient_matrix_UB_13      -0.0081417000
_diffrn_orient_matrix_UB_21      0.0608172000
_diffrn_orient_matrix_UB_22      -0.0077892000
_diffrn_orient_matrix_UB_23      -0.0327163000
_diffrn_orient_matrix_UB_31      0.0411745000
_diffrn_orient_matrix_UB_32      -0.0376888000
_diffrn_orient_matrix_UB_33      0.0388940000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20048
_reflns_number_total             55953
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3944
_refine_ls_number_reflns         55953
_refine_ls_number_restraints     419
_refine_ls_R_factor_all          0.2449
_refine_ls_R_factor_gt           0.1503
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3735
_refine_ls_wR_factor_ref         0.4754
_refine_special_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C10-C23
 1.54 with sigma of 0.02
 C10-C08K
 1.54 with sigma of 0.02
 C16-C09D
 1.52 with sigma of 0.02
 C5-C07O
 1.52 with sigma of 0.01
 C38-C08A
 1.52 with sigma of 0.02
 C0A8-C081
 1.52 with sigma of 0.02
 C0A6-C081
 1.52 with sigma of 0.02
 C09P-C08D
 1.52 with sigma of 0.02
 C112-C111
 1.54 with sigma of 0.02
 C111-C110
 1.52 with sigma of 0.02
 C5-C115 = C5-C113
 1.52 with sigma of 0.02
 C114-C113 = C116-C115
 1.54 with sigma of 0.02
 C112-C110
 2.54 with sigma of 0.04
 H21B-H4OA
 2.2 with sigma of 0.04
 P5-F88 \\sim P5-F89 \\sim P5-F90 \\sim P5-F91 \\sim P5-F92
 with sigma of 0.02
 P6-F93 \\sim P6-F96 \\sim P6-F94 \\sim P6-F95 \\sim P6-F1 \\sim P6-F3
 with sigma of 0.01
 C102-C101 \\sim C0B2-C0B0 \\sim C101-C078 \\sim C0B0-C078
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C111 \\sim C112: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(F01M) \\sim Ueq, Uanis(F063) \\sim Ueq, Uanis(F07T) \\sim Ueq, Uanis(F88)
\\sim Ueq, Uanis(F47) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C09U) \\sim Ueq,
Uanis(F086) \\sim Ueq, Uanis(F53) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F01K) \\sim Ueq, Uanis(F01N) \\sim Ueq, Uanis(F04A) \\sim Ueq,
Uanis(F04Q) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(F01H) \\sim Ueq, Uanis(F083) \\sim Ueq, Uanis(F084) \\sim Ueq,
Uanis(C09E) \\sim Ueq, Uanis(C0A4) \\sim Ueq, Uanis(C0AT) \\sim Ueq,
Uanis(C0B2) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F92) \\sim Ueq, Uanis(F90)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F91) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F09V) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F42) \\sim Ueq, Uanis(F95)
\\sim Ueq, Uanis(F94) \\sim Ueq, Uanis(F96) \\sim Ueq, Uanis(F3) \\sim Ueq,
Uanis(F93) \\sim Ueq, Uanis(C0A1) \\sim Ueq, Uanis(C09U) \\sim Ueq, Uanis(C100)
\\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C089) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C092) \\sim Ueq, Uanis(C0AJ) \\sim Ueq, Uanis(C112)
\\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C0A0) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P6) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C09D)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C0AB) \\sim Ueq, Uanis(C0B5) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C0B1) \\sim Ueq, Uanis(C0AT)
\\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C09Q) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C0A9)
\\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(F94) = Uanis(F1)
4. Others
 Sof(H06K)=Sof(H06L)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C96)=Sof(H96A)=Sof(H96B)=
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(1)
 Sof(H06I)=Sof(H06J)=Sof(C09Q)=Sof(H09F)=Sof(H09G)=Sof(C0A9)=Sof(H0AI)=
 Sof(H0AJ)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(H4FA)=Sof(HG)=Sof(H8FA)=Sof(H0JA)=Sof(C0AZ)=Sof(H9GA)=Sof(H0PA)=Sof(C0B8)=
 Sof(H0BJ)=Sof(H0BK)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C9)=Sof(H9)=1-FVAR(2)
 Sof(HE)=Sof(HF)=Sof(H8IA)=Sof(H9IA)=Sof(C09K)=Sof(H3GA)=Sof(C0AD)=Sof(H5GA)=
 Sof(H9NA)=Sof(C0AE)=Sof(H6GA)=Sof(H0OA)=Sof(C0AF)=Sof(H7GA)=Sof(H1OA)=
 Sof(C0AR)=Sof(H8GA)=Sof(H9OA)=FVAR(2)
 Sof(H07C)=Sof(H07D)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=Sof(C101)=Sof(H10D)=
 Sof(H10E)=Sof(C102)=Sof(H10F)=Sof(H10G)=1-FVAR(3)
 Sof(H07A)=Sof(H07B)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C0B0)=Sof(H0BA)=
 Sof(H0BB)=Sof(C0B2)=Sof(H0BC)=Sof(H0BD)=FVAR(3)
 Sof(H09Q)=Sof(H09R)=Sof(C111)=Sof(H11K)=Sof(H11L)=Sof(C110)=Sof(H11M)=
 Sof(H11N)=Sof(C112)=Sof(H11O)=Sof(H11P)=Sof(H11Q)=1-FVAR(4)
 Sof(H09O)=Sof(H09P)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(4)
 Sof(H5AA)=Sof(H5AB)=Sof(C115)=Sof(H11F)=Sof(H11G)=Sof(C116)=Sof(H11H)=
 Sof(H11I)=Sof(H11J)=1-FVAR(5)
 Sof(H5BC)=Sof(H5BD)=Sof(C114)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C113)=
 Sof(H11D)=Sof(H11E)=FVAR(5)
 Fixed Sof: P01L(0.75) P5(0.75) H081(0.5) H9DA(0.5) H08V(0.5) H08W(0.5)
 H08X(0.5) H08Y(0.5) C095(0.5) H095(0.5) C096(0.5) H096(0.5) C09N(0.5)
 H5EA(0.5) C09R(0.5) H6EA(0.5) C09S(0.5) H7EA(0.5) H4MA(0.5) F09V(0.75)
 C0A2(0.5) H8EA(0.5) H3NA(0.5) C0A6(0.5) H9EA(0.5) H4NA(0.5) C0A8(0.5)
 H0FA(0.5) H6NA(0.5) C0AH(0.5) H1FA(0.5) H2OA(0.5) C0AK(0.5) H2FA(0.5)
 H7OA(0.5) F88(0.75) C0AQ(0.5) H3FA(0.5) H8OA(0.5) P6(0.5) C0B1(0.5) H0BH(0.5)
 H0BI(0.5) F17(0.75) F89(0.75) F42(0.75) F91(0.75) F92(0.75) F53(0.75) F1(0.5)
 F3(0.5) F47(0.75) C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) F21(0.75) F90(0.75)
 C4(0.5) H4A(0.5) H4B(0.5) C10(0.5) H10H(0.5) H10I(0.5) C6(0.5) H6(0.5) C7(0.5)
 H7(0.5) C12(0.5) H12(0.5) C14(0.5) H14(0.5) C23(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) C24(0.5) H24A(0.5) H24B(0.5) C32(0.5) H32A(0.5) H32B(0.5) F16(0.75)
 N73(0.5) C107(0.5) F93(0.5) F94(0.5) F96(0.5) F95(0.5) C106(0.5) H10J(0.5)
 H10K(0.5) H10L(0.5)
5.a Ternary CH refined with riding coordinates:
 C060(H060), C067(H067), C06O(H7DA), C07J(H3HA), C081(H081), C081(H9DA),
 C09K(H3GA), C9(H9)
5.b Secondary CH2 refined with riding coordinates:
 C037(H03F,H03G), C03C(H03D,H03E), C03K(H03N,H03R), C03N(H03B,H03C), C044(H04M,
 H04N), C04E(H04A,H04B), C04P(H04H,H04I), C04V(H04C,H04D), C04W(H04E,H04F),
 C04Y(H04R,H04U), C04Z(H04J,H04K), C053(H05A,H05B), C055(H05U,H05W), C057(H05C,
 H05D), C05A(H05X,H05Z), C05D(H05,H), C05H(H6DA,HA), C05K(H05K,H05L), C05L(H3AA,
 HB), C05M(H05M,H05O), C05P(H05P,H05Q), C05R(H05E,H05F), C05S(H4AA,HC),
 C05T(H6AA,HD), C05U(H05H,H05I), C05W(H05S,H05T), C05X(HE,HF), C05X(H4FA,HG),
 C05Z(H7AA,HH), C061(H06W,H06Y), C066(H06A,H06B), C068(H06Z,HI), C069(H06M,
 H06N), C06B(H06O,H06P), C06E(H06E,H06F), C06G(H06R,H06T), C06H(H0HA,HJ),
 C06I(H06U,H06V), C06K(H9AA,HK), C06L(H06G,H06H), C06N(H5FA,HL), C06R(H06I,
 H06J), C06R(H06K,H06L), C06W(H4BA,HM), C06Y(H1HA,HN), C06Z(H5BA,HO), C070(H07M,
 H07N), C071(H07O,H07P), C073(H6BA,HP), C075(H07Q,H07R), C076(H7BA,HQ),
 C078(H07A,H07B), C078(H07C,H07D), C07A(H8BA,HR), C07C(H07E,H07F), C07E(H07T,
 H07U), C07F(H07V,H07W), C07H(H2HA,HS), C07I(H07G,H07H), C07K(H07I,H07J),
 C07M(H8DA,HT), C07N(H9BA,HU), C07O(H07K,H07L), C07P(H07X,H07Y), C07Q(H5HA,HV),
 C07R(H07Z,HW), C07S(H07,HX), C07U(H6HA,HY), C07Y(H0CA,HZ), C07Z(H1CA,H5IA),
 C080(H2CA,H6IA), C085(H08A,H08B), C087(H08C,H08D), C088(H8HA,H7IA), C08A(H8IA,
 H9IA), C08A(H8FA,H0JA), C08B(H08E,H08F), C08C(H08P,H08Q), C08D(H3CA,H1JA),
 C08E(H0EA,H2JA), C08G(H08R,H08S), C08H(H4CA,H3JA), C08I(H08T,H08U), C08J(H9FA,
 H4JA), C08K(H08V,H08W), C08K(H08X,H08Y), C08L(H08J,H08K), C08N(H08Z,H5JA),
 C08O(H5CA,H6JA), C08P(H6CA,H7JA), C08Q(H7CA,H8JA), C08R(H08L,H08M), C08T(H9CA,
 H1KA), C08U(H1EA,H2KA), C08V(H2EA,H3KA), C08W(H0DA,H4KA), C08X(H1DA,H5KA),
 C08Y(H08N,H08O), C091(H09A,H09B), C092(H9HA,H0LA), C093(H0GA,H1LA), C097(H3EA,
 H4LA), C098(H0IA,H5LA), C099(H09K,H09L), C09A(H1GA,H6LA), C09B(H09M,H09N),
 C09C(H2GA,H7LA), C09D(H09O,H09P), C09D(H09Q,H09R), C09E(H09S,H09T), C09F(H1IA,
 H8LA), C09I(H4EA,H9LA), C09L(H4GA,H1MA), C09M(H09Z,H2MA), C09P(H4DA,H3MA),
 C09Q(H09F,H09G), C09S(H7EA,H4MA), C09X(H2IA,H9MA), C09Z(H3IA,H2NA), C0A1(H0AG,
 H0AH), C0A2(H8EA,H3NA), C0A3(H0AS,H0AT), C0A6(H9EA,H4NA), C0A8(H0FA,H6NA),
 C0A9(H0AI,H0AJ), C0AB(H0AK,H0AL), C0AD(H5GA,H9NA), C0AE(H6GA,H0OA), C0AF(H7GA,
 H1OA), C0AH(H1FA,H2OA), C0AK(H2FA,H7OA), C0AQ(H3FA,H8OA), C0AR(H8GA,H9OA),
 C0AZ(H9GA,H0PA), C0B0(H0BA,H0BB), C0B1(H0BH,H0BI), C0B2(H0BC,H0BD), C0B8(H0BJ,
 H0BK), C5(H5BC,H5BD), C5(H5AA,H5AB), C38(H38A,H38B), C1AA(H1AB,H1AC), C16(H16A,
 H16B), C21(H21A,H21B), C4(H4A,H4B), C10(H10H,H10I), C13(H13A,H13B), C96(H96A,
 H96B), C24(H24A,H24B), C32(H32A,H32B), C101(H10D,H10E), C102(H10F,H10G),
 C111(H11K,H11L), C110(H11M,H11N), C113(H11D,H11E), C115(H11F,H11G)
5.c Me refined with riding coordinates:
 C0A0(H0AA,H0AB,H0AC), C0A0(H0AD,H0AE,H0AF)
5.d Aromatic/amide H refined with riding coordinates:
 C01V(H01V), C027(H027), C02A(H02A), C02B(H02B), C02H(H02H), C02J(H02J),
 C02L(H02L), C02T(H02T), C02Y(H02Y), C031(H031), C032(H032), C033(H033),
 C034(H034), C03A(H03A), C03B(H03J), C03E(H03H), C03F(H03M), C03G(H03I),
 C03H(H03K), C03L(H03L), C03O(H03O), C03P(H03P), C03Q(H03Q), C03T(H03T),
 C03W(H03W), C041(H041), C048(H048), C04C(H04G), C04I(H04O), C04K(H04P),
 C04L(H04L), C04M(H04Q), C04S(H04S), C04T(H04T), C04X(H04X), C050(H050),
 C058(H058), C059(H059), C05G(H05G), C05I(H2AA), C05J(H05J), C05N(H05N),
 C05Q(H05R), C05V(H05V), C05Y(H05Y), C062(H062), C064(H064), C065(H065),
 C06A(H06C), C06C(H06), C06D(H06D), C06F(H06Q), C06J(H8AA), C06M(H1BA),
 C06S(H06S), C06T(H2BA), C06U(H3BA), C06X(H06X), C074(H074), C077(H077),
 C079(H079), C07B(H07S), C07D(H6FA), C07L(H4HA), C07V(H7FA), C07X(H7HA),
 C082(H082), C089(H089), C095(H095), C096(H096), C09N(H5EA), C09R(H6EA), C6(H6),
  C7(H7), C12(H12), C14(H14)
5.e Idealised Me refined as rotating group:
 C08F(H08G,H08H,H08I), C08S(H8CA,H9JA,H0KA), C08Z(H08,H6KA,H7KA), C090(H2DA,
 H8KA,H9KA), C094(H3DA,H2LA,H3LA), C09G(H09U,H09V,H09W), C09H(H09C,H09D,H09E),
 C09J(H09X,H09Y,H0MA), C09T(H09H,H09I,H09J), C09U(H09,H5MA,H6MA), C09W(H1AA,
 H7MA,H8MA), C09Y(H5DA,H0NA,H1NA), C0A4(H0AP,H0AQ,H0AR), C0A5(H0AU,H0AV,H0AW),
 C0A7(H0AX,H0AY,H5NA), C0AA(H4IA,H7NA,H8NA), C0AI(H0AZ,H3OA,H4OA), C0AJ(H0A,
 H5OA,H6OA), C0AT(H0AM,H0AN,H0AO), C0B5(H0BE,H0BF,H0BG), C22(H22A,H22B,H22C),
 C66(H66A,H66B,H66C), C34(H34A,H34B,H34C), C100(H10A,H10B,H10C), C23(H23A,H23B,
 H23C), C106(H10J,H10K,H10L), C112(H11O,H11P,H11Q), C114(H11A,H11B,H11C),
 C116(H11H,H11I,H11J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
P001 P 0.56218(10) 0.61994(8) 0.81721(7) 0.0492(5) Uani 1 1 d . . . . .
P002 P 0.10613(10) 0.70808(8) 0.84825(7) 0.0499(5) Uani 1 1 d . . . . .
P003 P 0.23830(10) 0.95643(9) 0.49057(7) 0.0558(5) Uani 1 1 d . . . . .
P004 P -0.17348(13) 1.15693(11) 0.81468(13) 0.0897(10) Uani 1 1 d . . . . .
F005 F 0.5821(2) 0.67553(16) 0.79489(16) 0.0535(10) Uani 1 1 d . . . . .
F006 F 0.0872(2) 0.65182(19) 0.8703(2) 0.0694(14) Uani 1 1 d . . . . .
F007 F 0.2497(2) 1.01398(19) 0.46352(19) 0.0684(13) Uani 1 1 d . . . . .
O008 O -0.0516(2) 0.9026(2) 0.78282(17) 0.0473(11) Uani 1 1 d . . . . .
O009 O -0.0704(2) 0.7591(2) 0.71592(17) 0.0493(12) Uani 1 1 d . . . . .
O00A O 0.0870(2) 0.9540(2) 0.35725(18) 0.0506(12) Uani 1 1 d . . . . .
O00B O 0.4875(2) 0.8656(2) 0.66833(17) 0.0497(12) Uani 1 1 d . . . . .
O00D O 0.1281(2) 0.8145(2) 0.36174(16) 0.0476(12) Uani 1 1 d . . . . .
O00E O -0.1585(2) 0.8085(2) 0.65270(18) 0.0508(12) Uani 1 1 d . . . . .
O00F O 0.4372(2) 0.3885(2) 1.01004(17) 0.0507(12) Uani 1 1 d . . . . .
O00G O -0.1006(2) 0.8546(2) 0.53261(16) 0.0469(11) Uani 1 1 d . . . . .
O00H O 0.2646(2) 0.4224(2) 1.05442(17) 0.0519(12) Uani 1 1 d . . . . .
O00I O 0.3122(2) 0.7878(2) 0.32809(17) 0.0494(12) Uani 1 1 d . . . . .
O00J O 0.0015(2) 0.9888(2) 0.83622(16) 0.0467(11) Uani 1 1 d . . . . .
O00K O 0.4420(2) 0.8093(2) 0.78989(16) 0.0464(11) Uani 1 1 d . . . . .
O00L O 0.6262(3) 0.4484(2) 0.65983(17) 0.0524(12) Uani 1 1 d . . . . .
O00M O 0.3296(2) 0.6751(2) 0.50743(17) 0.0497(12) Uani 1 1 d . . . . .
O00N O 0.7119(2) 0.3897(2) 0.72199(19) 0.0551(13) Uani 1 1 d . . . . .
O00O O 0.3915(3) 0.9230(2) 0.61270(18) 0.0574(13) Uani 1 1 d . . . . .
O00P O 0.2194(2) 0.9557(2) 0.66359(17) 0.0518(13) Uani 1 1 d . . . . .
O00Q O -0.0457(2) 0.9311(2) 0.96095(18) 0.0508(12) Uani 1 1 d . . . . .
O00R O 0.6552(2) 0.3327(2) 0.83857(18) 0.0532(13) Uani 1 1 d . . . . .
O00S O 0.1042(2) 0.7273(2) 0.67496(17) 0.0510(12) Uani 1 1 d . . . . .
O00T O 0.2268(2) 0.5190(2) 0.87191(17) 0.0518(13) Uani 1 1 d . . . . .
O00U O 0.4473(2) 0.4736(2) 0.69726(17) 0.0537(13) Uani 1 1 d . . . . .
O00V O 0.2261(2) 0.8511(2) 0.96710(17) 0.0550(13) Uani 1 1 d . . . . .
O00W O 0.0529(3) 0.8713(2) 1.01372(16) 0.0518(12) Uani 1 1 d . . . . .
O00X O 0.4139(3) 0.6130(2) 0.69269(18) 0.0585(14) Uani 1 1 d . . . . .
O00Y O 0.4725(3) 0.2507(2) 1.01992(18) 0.0566(13) Uani 1 1 d . . . . .
O00Z O 0.3945(2) 0.7286(2) 0.39110(18) 0.0499(12) Uani 1 1 d . . . . .
O010 O 0.1743(2) 0.4723(2) 0.99337(18) 0.0534(13) Uani 1 1 d . . . . .
O011 O 0.3791(2) 0.7651(2) 0.55482(18) 0.0559(13) Uani 1 1 d . . . . .
F012 F 0.5448(3) 0.6360(2) 0.86367(18) 0.0851(17) Uani 1 1 d . . . . .
F013 F 0.4881(2) 0.6502(2) 0.8053(2) 0.0822(16) Uani 1 1 d . . . . .
N014 N 0.3182(3) 0.8466(2) 0.4024(2) 0.0449(13) Uani 1 1 d . . . . .
O015 O 0.1454(3) 0.5879(3) 0.68515(19) 0.0651(15) Uani 1 1 d . . . . .
F016 F 0.5425(3) 0.5640(2) 0.8387(2) 0.091(2) Uani 1 1 d . . . . .
O017 O 0.2602(3) 0.7141(3) 0.9733(2) 0.0662(16) Uani 1 1 d . . . . .
N018 N 0.2688(3) 0.9107(2) 0.7884(2) 0.0454(14) Uani 1 1 d . . . . .
O019 O 0.7161(3) 0.4147(3) 0.8846(2) 0.0624(15) Uani 1 1 d . . . . .
O01A O 0.5061(3) 0.8793(3) 0.8424(2) 0.0649(15) Uani 1 1 d . . . . .
N01B N 0.0660(3) 0.7567(2) 0.5450(2) 0.0481(14) Uani 1 1 d . . . . .
O01C O 0.1682(3) 1.0971(3) 0.6606(2) 0.0688(16) Uani 1 1 d . . . . .
F01D F 0.5768(3) 0.6040(2) 0.77028(19) 0.0869(17) Uani 1 1 d . . . . .
N01E N 0.6449(3) 0.5079(2) 0.7308(2) 0.0460(14) Uani 1 1 d . . . . .
F01F F 0.6351(3) 0.5907(3) 0.8284(2) 0.100(2) Uani 1 1 d . . . . .
N01G N 0.0167(3) 0.8216(2) 0.9320(2) 0.0465(14) Uani 1 1 d . . . . .
F01H F 0.2989(3) 0.9251(2) 0.4653(2) 0.105(2) Uani 1 1 d . U . . .
O01I O -0.1438(3) 0.7716(3) 0.4781(2) 0.0682(16) Uani 1 1 d . . . . .
N01J N 0.3999(3) 0.4184(3) 0.8819(2) 0.0548(16) Uani 1 1 d . . . . .
F01K F 0.2291(3) 0.8974(3) 0.5191(2) 0.102(2) Uani 1 1 d . U . . .
P01L P 0.3799(3) 0.9786(3) 0.9979(3) 0.138(2) Uani 0.75 1 d . . P . .
F01M F 0.1794(3) 0.6776(3) 0.8480(3) 0.113(2) Uani 1 1 d . U . . .
F01N F 0.1248(3) 0.7639(2) 0.8268(2) 0.102(2) Uani 1 1 d . U . . .
C01O C -0.0200(3) 0.8653(3) 0.5977(2) 0.0408(15) Uani 1 1 d . . . . .
C01P C 0.0263(3) 0.8386(3) 0.6295(2) 0.0401(15) Uani 1 1 d . . . . .
C01Q C 0.2180(3) 0.8167(3) 0.4606(2) 0.0392(14) Uani 1 1 d . . . . .
C01R C -0.0982(3) 0.8202(3) 0.6443(2) 0.0434(15) Uani 1 1 d . . . . .
C01S C 0.1701(3) 0.8730(3) 0.8444(2) 0.0396(14) Uani 1 1 d . . . . .
O01T O 0.1721(3) 0.4416(3) 0.8183(2) 0.085(2) Uani 1 1 d . . . . .
C01U C -0.0836(3) 0.8554(3) 0.6050(2) 0.0435(15) Uani 1 1 d . . . . .
C01V C 0.3297(3) 0.8152(3) 0.4437(2) 0.0461(16) Uani 1 1 d . . . . .
H01V H 0.372242 0.803332 0.452504 0.055 Uiso 1 1 calc R . . . .
C01W C -0.0517(3) 0.7930(3) 0.6775(2) 0.0419(15) Uani 1 1 d . . . . .
C01X C 0.0101(3) 0.7996(3) 0.6690(2) 0.0392(14) Uani 1 1 d . . . . .
C01Y C 0.3600(3) 0.4992(3) 0.9664(2) 0.0430(16) Uani 1 1 d . . . . .
C01Z C 0.4272(3) 0.8546(3) 0.6801(2) 0.0417(15) Uani 1 1 d . . . . .
C020 C 0.0143(3) 0.9430(3) 0.9500(2) 0.0422(15) Uani 1 1 d . . . . .
C021 C 0.4966(3) 0.4558(3) 0.8231(2) 0.0415(15) Uani 1 1 d . . . . .
C022 C 0.0379(3) 0.9323(3) 0.3796(2) 0.0402(15) Uani 1 1 d . . . . .
C023 C 0.3204(3) 0.7809(3) 0.9548(3) 0.0499(18) Uani 1 1 d . . . . .
C024 C 0.0323(3) 0.8838(3) 0.3712(2) 0.0388(14) Uani 1 1 d . . . . .
C025 C 0.5474(3) 0.4754(3) 0.7918(2) 0.0420(15) Uani 1 1 d . . . . .
C026 C 0.1648(3) 0.7958(3) 0.4905(2) 0.0404(15) Uani 1 1 d . . . . .
C027 C 0.2814(3) 0.8002(3) 0.4733(2) 0.0432(15) Uani 1 1 d . . . . .
H027 H 0.290805 0.778902 0.501940 0.052 Uiso 1 1 calc R . . . .
C028 C 0.1179(3) 0.8529(3) 0.8749(2) 0.0403(15) Uani 1 1 d . . . . .
C029 C 0.2832(3) 0.4552(3) 1.0152(2) 0.0434(16) Uani 1 1 d . . . . .
C02A C 0.1283(3) 0.8203(3) 0.9179(2) 0.0434(15) Uani 1 1 d . . . . .
H02A H 0.170249 0.808043 0.927719 0.052 Uiso 1 1 calc R . . . .
C02B C 0.5335(4) 0.5102(3) 0.7489(3) 0.0520(18) Uani 1 1 d . . . . .
H02B H 0.490662 0.523161 0.740730 0.062 Uiso 1 1 calc R . . . .
C02C C 0.3514(3) 0.8071(3) 0.7281(2) 0.0411(15) Uani 1 1 d . . . . .
C02D C -0.0108(3) 0.9320(3) 0.7555(2) 0.0445(16) Uani 1 1 d . . . . .
C02E C 0.3008(3) 0.8410(3) 0.7010(2) 0.0428(15) Uani 1 1 d . . . . .
C02F C 0.2349(3) 0.4832(3) 0.9833(3) 0.0482(17) Uani 1 1 d . . . . .
C02G C 0.3124(3) 0.5279(3) 0.9351(2) 0.0415(15) Uani 1 1 d . . . . .
C02H C 0.6055(3) 0.2679(3) 0.9339(3) 0.0525(19) Uani 1 1 d . . . . .
H02H H 0.629343 0.250754 0.912017 0.063 Uiso 1 1 calc R . . . .
C02I C 0.2491(3) 0.5182(3) 0.9443(2) 0.0455(16) Uani 1 1 d . . . . .
C02J C 0.2070(3) 0.8505(3) 0.4186(2) 0.0470(17) Uani 1 1 d . . . . .
H02J H 0.164697 0.863509 0.409355 0.056 Uiso 1 1 calc R . . . .
C02K C -0.0080(3) 0.9805(3) 0.7647(2) 0.0430(15) Uani 1 1 d . . . . .
C02L C -0.0021(3) 0.9034(3) 0.5585(2) 0.0457(16) Uani 1 1 d . . . . .
H02L H -0.032615 0.922355 0.537415 0.055 Uiso 1 1 calc R . . . .
C02M C 0.0261(3) 0.9806(3) 0.9107(2) 0.0437(16) Uani 1 1 d . . . . .
C02N C 0.0659(4) 0.9131(3) 0.9781(2) 0.0468(16) Uani 1 1 d . . . . .
C02O C 0.6073(4) 0.4092(3) 0.6943(2) 0.0480(17) Uani 1 1 d . . . . .
C02P C 0.3763(3) 0.8867(3) 0.6512(2) 0.0460(16) Uani 1 1 d . . . . .
C02Q C -0.0137(3) 0.8558(3) 0.3971(2) 0.0454(16) Uani 1 1 d . . . . .
C02R C 0.5791(3) 0.3425(3) 0.9724(2) 0.0468(17) Uani 1 1 d . . . . .
P5 P 0.1488(4) 1.2700(3) 0.7389(3) 0.158(3) Uani 0.75 1 d D . P A 1
C02T C 0.4236(3) 0.5091(3) 0.9551(3) 0.0492(17) Uani 1 1 d . . . . .
H02T H 0.456136 0.489910 0.974734 0.059 Uiso 1 1 calc R . . . .
C02U C 0.3339(3) 0.7179(3) 0.3953(3) 0.0476(17) Uani 1 1 d . . . . .
C02V C 0.6519(3) 0.3773(3) 0.7267(3) 0.0503(18) Uani 1 1 d . . . . .
C02W C 0.4156(3) 0.8172(3) 0.7173(3) 0.0464(16) Uani 1 1 d . . . . .
C02X C 0.2899(3) 0.7503(3) 0.3615(2) 0.0405(15) Uani 1 1 d . . . . .
C02Y C 0.2561(3) 0.8652(3) 0.3905(2) 0.0487(17) Uani 1 1 d . . . . .
H02Y H 0.247120 0.888662 0.362452 0.058 Uiso 1 1 calc R . . . .
C02Z C 0.4049(3) 0.7831(3) 0.8929(2) 0.0462(16) Uani 1 1 d . . . . .
C030 C 0.3074(3) 0.5196(3) 0.7358(2) 0.0482(17) Uani 1 1 d . . . . .
C031 C 0.0549(3) 0.8672(3) 0.8612(3) 0.0501(18) Uani 1 1 d . . . . .
H031 H 0.045998 0.887751 0.832211 0.060 Uiso 1 1 calc R . . . .
C032 C 0.0054(3) 0.8507(3) 0.8905(3) 0.0470(17) Uani 1 1 d . . . . .
H032 H -0.036445 0.860316 0.880872 0.056 Uiso 1 1 calc R . . . .
C033 C 0.0706(3) 0.9424(3) 0.6940(2) 0.0476(17) Uani 1 1 d . . . . .
H033 H 0.096354 0.929013 0.670760 0.057 Uiso 1 1 calc R . . . .
C034 C 0.5822(4) 0.5246(3) 0.7197(2) 0.0490(17) Uani 1 1 d . . . . .
H034 H 0.572339 0.546663 0.691347 0.059 Uiso 1 1 calc R . . . .
C035 C 0.3665(3) 0.8069(3) 0.9270(2) 0.0445(16) Uani 1 1 d . . . . .
C036 C 0.0765(3) 0.9921(3) 0.7017(2) 0.0389(14) Uani 1 1 d . . . . .
C037 C 0.0799(3) 0.8587(3) 0.3374(2) 0.0456(16) Uani 1 1 d . . . . .
H03F H 0.057705 0.844821 0.319634 0.055 Uiso 1 1 calc R . . . .
H03G H 0.100087 0.886210 0.317576 0.055 Uiso 1 1 calc R . . . .
C038 C 0.2271(3) 0.7451(3) 0.3659(2) 0.0467(16) Uani 1 1 d . . . . .
C039 C 0.3448(3) 0.4615(3) 1.0061(2) 0.0432(15) Uani 1 1 d . . . . .
C03A C 0.2368(3) 0.8330(3) 0.7126(3) 0.0512(18) Uani 1 1 d . . . . .
H03A H 0.202909 0.855086 0.694885 0.061 Uiso 1 1 calc R . . . .
C03B C 0.6585(3) 0.4773(3) 0.7724(3) 0.0470(17) Uani 1 1 d . . . . .
H03J H 0.701190 0.467328 0.780725 0.056 Uiso 1 1 calc R . . . .
C03C C 0.3974(3) 0.4246(3) 1.0353(2) 0.0459(16) Uani 1 1 d . . . . .
H03D H 0.422465 0.446122 1.043241 0.055 Uiso 1 1 calc R . . . .
H03E H 0.379073 0.403979 1.062464 0.055 Uiso 1 1 calc R . . . .
C03D C 0.2473(3) 0.6842(3) 0.6400(3) 0.0491(18) Uani 1 1 d . . . . .
C03E C -0.0512(3) 0.9285(3) 0.4366(2) 0.0432(15) Uani 1 1 d . . . . .
H03H H -0.079801 0.944547 0.457427 0.052 Uiso 1 1 calc R . . . .
C03F C 0.0780(3) 0.8058(3) 0.9459(3) 0.0477(16) Uani 1 1 d . . . . .
H03M H 0.085773 0.784839 0.974847 0.057 Uiso 1 1 calc R . . . .
C03G C 0.0898(3) 0.8489(3) 0.6218(3) 0.0495(17) Uani 1 1 d . . . . .
H03I H 0.120838 0.830812 0.642674 0.059 Uiso 1 1 calc R . . . .
C03H C 0.6116(3) 0.4606(3) 0.8027(3) 0.0477(17) Uani 1 1 d . . . . .
H03K H 0.622759 0.439022 0.830962 0.057 Uiso 1 1 calc R . . . .
C03I C 0.1205(3) 1.0215(3) 0.6759(2) 0.0495(17) Uani 1 1 d . . . . .
C03J C 0.3548(3) 0.5450(3) 0.7081(3) 0.0479(17) Uani 1 1 d . . . . .
C03K C 0.3728(3) 0.8597(3) 0.3708(3) 0.0483(17) Uani 1 1 d . . . . .
H03N H 0.358967 0.869465 0.340584 0.058 Uiso 1 1 calc R . . . .
H03R H 0.408728 0.826684 0.373655 0.058 Uiso 1 1 calc R . . . .
C03L C 0.2763(3) 0.5922(3) 0.7740(2) 0.0471(17) Uani 1 1 d . . . . .
H03L H 0.249650 0.609014 0.795166 0.057 Uiso 1 1 calc R . . . .
C03M C 0.1275(3) 0.9195(3) 0.9680(2) 0.0457(16) Uani 1 1 d . . . . .
C03N C -0.0457(3) 0.9986(3) 0.8041(2) 0.0468(17) Uani 1 1 d . . . . .
H03B H -0.068159 1.037603 0.795873 0.056 Uiso 1 1 calc R . . . .
H03C H -0.077681 0.977576 0.816393 0.056 Uiso 1 1 calc R . . . .
C03O C 0.3935(3) 0.7341(3) 0.8875(3) 0.0492(17) Uani 1 1 d . . . . .
H03O H 0.417547 0.717577 0.865272 0.059 Uiso 1 1 calc R . . . .
C03P C 0.3371(3) 0.7665(3) 0.7655(3) 0.0490(17) Uani 1 1 d . . . . .
H03P H 0.370540 0.743736 0.783259 0.059 Uiso 1 1 calc R . . . .
C03Q C -0.0054(3) 0.9548(3) 0.4127(2) 0.0453(16) Uani 1 1 d . . . . .
H03Q H -0.002719 0.987510 0.418154 0.054 Uiso 1 1 calc R . . . .
C03R C 0.0346(3) 1.0122(3) 0.7369(2) 0.0442(16) Uani 1 1 d . . . . .
C03S C -0.0562(3) 0.8786(3) 0.4306(2) 0.0422(15) Uani 1 1 d . . . . .
C03T C 0.1043(4) 0.8856(3) 0.5835(3) 0.0525(18) Uani 1 1 d . . . . .
H03T H 0.145306 0.892574 0.578917 0.063 Uiso 1 1 calc R . . . .
C03U C 0.6647(3) 0.3425(3) 0.9099(3) 0.0492(18) Uani 1 1 d . . . . .
C03V C 0.2066(3) 0.7052(3) 0.4018(3) 0.0459(16) Uani 1 1 d . . . . .
C03W C 0.0286(3) 0.9135(3) 0.7193(3) 0.0483(17) Uani 1 1 d . . . . .
H03W H 0.025804 0.881385 0.712806 0.058 Uiso 1 1 calc R . . . .
C03X C 0.1390(3) 0.9612(3) 0.9296(3) 0.0479(17) Uani 1 1 d . . . . .
F03Y F 0.1086(5) 0.7160(4) 0.8955(2) 0.130(3) Uani 1 1 d . . . . .
C03Z C 0.3133(3) 0.8821(3) 0.6626(2) 0.0481(17) Uani 1 1 d . . . . .
C040 C 0.5212(4) 0.2703(3) 0.9942(3) 0.0490(17) Uani 1 1 d . . . . .
C041 C 0.3222(3) 0.6173(3) 0.7488(2) 0.0468(16) Uani 1 1 d . . . . .
H041 H 0.326483 0.650115 0.753350 0.056 Uiso 1 1 calc R . . . .
C042 C 0.5251(4) 0.3634(3) 0.7363(3) 0.0540(19) Uani 1 1 d . . . . .
C043 C 0.5438(3) 0.4041(3) 0.6990(2) 0.0460(16) Uani 1 1 d . . . . .
C044 C 0.0623(3) 0.7630(3) 0.6997(2) 0.0476(16) Uani 1 1 d . . . . .
H04M H 0.085820 0.784902 0.708572 0.057 Uiso 1 1 calc R . . . .
H04N H 0.043206 0.741928 0.726366 0.057 Uiso 1 1 calc R . . . .
C045 C 0.5313(3) 0.3182(3) 1.0007(2) 0.0469(17) Uani 1 1 d . . . . .
C046 C 0.2505(3) 0.6738(3) 0.4353(3) 0.0485(17) Uani 1 1 d . . . . .
C047 C -0.1004(3) 0.8491(3) 0.4579(2) 0.0459(16) Uani 1 1 d . . . . .
C048 C 0.3475(3) 0.7107(3) 0.9144(3) 0.0505(18) Uani 1 1 d . . . . .
H048 H 0.341548 0.678182 0.910508 0.061 Uiso 1 1 calc R . . . .
C049 C 0.3630(3) 0.5931(3) 0.7161(2) 0.0483(17) Uani 1 1 d . . . . .
F04A F 0.1801(4) 0.9852(3) 0.5178(3) 0.128(3) Uani 1 1 d . U . . .
C04B C 0.6346(4) 0.3408(3) 0.7642(3) 0.0513(18) Uani 1 1 d . . . . .
C04C C 0.3297(4) 0.5659(3) 0.8949(3) 0.0542(19) Uani 1 1 d . . . . .
H04G H 0.298536 0.585171 0.874375 0.065 Uiso 1 1 calc R . . . .
C04D C 0.3092(3) 0.7348(3) 0.9477(3) 0.0524(19) Uani 1 1 d . . . . .
C04E C 0.4665(3) 0.7879(3) 0.7520(3) 0.0509(18) Uani 1 1 d . . . . .
H04A H 0.471979 0.748193 0.759413 0.061 Uiso 1 1 calc R . . . .
H04B H 0.508338 0.795566 0.740704 0.061 Uiso 1 1 calc R . . . .
C04F C 0.4517(3) 0.8090(3) 0.8641(2) 0.0442(16) Uani 1 1 d . . . . .
C04G C 0.3373(3) 0.7378(3) 0.5838(2) 0.0468(17) Uani 1 1 d . . . . .
C04H C 0.0875(3) 0.9918(3) 0.9008(2) 0.0430(15) Uani 1 1 d . . . . .
C04I C 0.0587(4) 0.9128(3) 0.5512(3) 0.0507(17) Uani 1 1 d . . . . .
H04O H 0.069669 0.936940 0.525047 0.061 Uiso 1 1 calc R . . . .
C04J C 0.6717(3) 0.3917(3) 0.9144(3) 0.0518(18) Uani 1 1 d . . . . .
C04K C 0.2554(4) 0.7337(4) 0.6455(3) 0.061(2) Uani 1 1 d . . . . .
H04P H 0.230976 0.748474 0.668445 0.073 Uiso 1 1 calc R . . . .
C04L C 0.5592(3) 0.2454(3) 0.9608(3) 0.0497(17) Uani 1 1 d . . . . .
H04L H 0.552495 0.213030 0.957037 0.060 Uiso 1 1 calc R . . . .
C04M C 0.2296(4) 0.6346(3) 0.4727(3) 0.059(2) Uani 1 1 d . . . . .
H04Q H 0.257223 0.615147 0.495492 0.071 Uiso 1 1 calc R . . . .
C04N C 0.3339(3) 0.6887(3) 0.5784(3) 0.0523(19) Uani 1 1 d . . . . .
C04O C 0.6181(3) 0.3169(3) 0.9386(3) 0.0448(16) Uani 1 1 d . . . . .
C04P C 0.4887(3) 0.3456(3) 1.0339(2) 0.0491(17) Uani 1 1 d . . . . .
H04H H 0.470423 0.319128 1.056691 0.059 Uiso 1 1 calc R . . . .
H04I H 0.513308 0.361650 1.048298 0.059 Uiso 1 1 calc R . . . .
F04Q F -0.1716(4) 1.0987(3) 0.8451(3) 0.129(3) Uani 1 1 d . U . . .
C04R C 0.2887(4) 0.6604(3) 0.6063(3) 0.0552(19) Uani 1 1 d . . . . .
C04S C 0.1000(4) 1.0336(3) 0.8630(3) 0.0514(17) Uani 1 1 d . . . . .
H04S H 0.067023 1.053941 0.844043 0.062 Uiso 1 1 calc R . . . .
C04T C 0.4381(4) 0.5445(3) 0.9178(3) 0.0560(19) Uani 1 1 d . . . . .
H04T H 0.479915 0.549932 0.912287 0.067 Uiso 1 1 calc R . . . .
C04U C 0.4605(3) 0.8562(3) 0.8709(3) 0.0497(17) Uani 1 1 d . . . . .
C04V C -0.0266(4) 1.0053(3) 0.8764(3) 0.0543(19) Uani 1 1 d . . . . .
H04C H -0.064852 0.991508 0.887593 0.065 Uiso 1 1 calc R . . . .
H04D H -0.039411 1.045357 0.870873 0.065 Uiso 1 1 calc R . . . .
C04W C 0.2779(3) 0.8085(3) 0.9897(2) 0.0532(19) Uani 1 1 d . . . . .
H04E H 0.260386 0.781786 1.012616 0.064 Uiso 1 1 calc R . . . .
H04F H 0.303299 0.824354 1.003637 0.064 Uiso 1 1 calc R . . . .
C04X C 0.2985(3) 0.7617(3) 0.6179(3) 0.056(2) Uani 1 1 d . . . . .
H04X H 0.301890 0.795150 0.621688 0.067 Uiso 1 1 calc R . . . .
C04Y C 0.3599(4) 0.6539(3) 0.4700(3) 0.0551(19) Uani 1 1 d . . . . .
H04R H 0.366226 0.614089 0.477141 0.066 Uiso 1 1 calc R . . . .
H04U H 0.402015 0.662027 0.461521 0.066 Uiso 1 1 calc R . . . .
C04Z C 0.3987(4) 0.5189(3) 0.6739(3) 0.0523(18) Uani 1 1 d . . . . .
H04J H 0.374011 0.505713 0.657225 0.063 Uiso 1 1 calc R . . . .
H04K H 0.419109 0.545595 0.653076 0.063 Uiso 1 1 calc R . . . .
C050 C 0.3774(4) 0.8561(3) 0.9320(3) 0.0529(18) Uani 1 1 d . . . . .
H050 H 0.353223 0.872533 0.954172 0.064 Uiso 1 1 calc R . . . .
C051 C 0.2673(3) 0.5430(3) 0.7695(3) 0.0482(17) Uani 1 1 d . . . . .
C052 C 0.1936(4) 0.6102(3) 0.6600(3) 0.059(2) Uani 1 1 d . . . . .
C053 C 0.2583(3) 0.9218(3) 0.6351(3) 0.0531(18) Uani 1 1 d . . . . .
H05A H 0.275491 0.944406 0.608535 0.064 Uiso 1 1 calc R . . . .
H05B H 0.232479 0.901731 0.626152 0.064 Uiso 1 1 calc R . . . .
C054 C 0.5710(4) 0.3327(3) 0.7689(3) 0.056(2) Uani 1 1 d . . . . .
C055 C -0.1305(3) 0.8787(3) 0.5685(2) 0.0471(17) Uani 1 1 d . . . . .
H05U H -0.171681 0.869360 0.578924 0.057 Uiso 1 1 calc R . . . .
H05W H -0.138618 0.918649 0.559188 0.057 Uiso 1 1 calc R . . . .
F056 F -0.1007(3) 1.1445(4) 0.8210(3) 0.142(3) Uani 1 1 d . . . . .
C057 C -0.0484(4) 0.8491(3) 0.7762(3) 0.0525(18) Uani 1 1 d . . . . .
H05C H -0.004676 0.825267 0.780618 0.063 Uiso 1 1 calc R . . . .
H05D H -0.058643 0.852832 0.746014 0.063 Uiso 1 1 calc R . . . .
C058 C 0.3909(4) 0.5739(3) 0.8866(3) 0.0554(19) Uani 1 1 d . . . . .
H058 H 0.401284 0.598539 0.860632 0.066 Uiso 1 1 calc R . . . .
C059 C 0.0401(4) 1.0619(3) 0.7441(3) 0.0521(18) Uani 1 1 d . . . . .
H059 H 0.013550 1.075687 0.766912 0.063 Uiso 1 1 calc R . . . .
C05A C -0.2044(3) 0.8417(3) 0.6793(3) 0.0531(18) Uani 1 1 d . . . . .
H05X H -0.225530 0.876737 0.660126 0.064 Uiso 1 1 calc R . . . .
H05Z H -0.181422 0.849185 0.700718 0.064 Uiso 1 1 calc R . . . .
C05B C 0.2005(4) 0.6578(4) 0.6673(3) 0.056(2) Uani 1 1 d . . . . .
C05C C 0.3147(3) 0.6818(3) 0.4323(3) 0.0497(17) Uani 1 1 d . . . . .
C05D C -0.1419(3) 0.8702(3) 0.4957(2) 0.0507(18) Uani 1 1 d . . . . .
H05 H -0.158465 0.910056 0.486872 0.061 Uiso 1 1 calc R . . . .
H H -0.178670 0.853770 0.504265 0.061 Uiso 1 1 calc R . . . .
C05E C 0.1239(4) 1.0703(3) 0.6857(3) 0.0544(19) Uani 1 1 d . . . . .
C05F C -0.1014(4) 0.7993(4) 0.4510(3) 0.0553(19) Uani 1 1 d . . . . .
C05G C 0.2248(4) 0.7934(3) 0.7491(3) 0.0526(18) Uani 1 1 d . . . . .
H05G H 0.182727 0.788841 0.756075 0.063 Uiso 1 1 calc R . . . .
C05H C 0.6956(4) 0.5239(3) 0.6976(3) 0.0562(19) Uani 1 1 d . . . . .
H6DA H 0.684250 0.524324 0.668361 0.067 Uiso 1 1 calc R . . . .
HA H 0.736291 0.495941 0.703902 0.067 Uiso 1 1 calc R . . . .
C05I C 0.2801(4) 0.6113(3) 0.6006(3) 0.058(2) Uani 1 1 d . . . . .
H2AA H 0.306236 0.594998 0.578938 0.070 Uiso 1 1 calc R . . . .
C05J C 0.1605(4) 1.0443(4) 0.8542(3) 0.061(2) Uani 1 1 d . . . . .
H05J H 0.167761 1.072219 0.829725 0.074 Uiso 1 1 calc R . . . .
C05K C 0.7001(3) 0.3182(3) 0.8726(3) 0.0543(19) Uani 1 1 d . . . . .
H05K H 0.737643 0.332859 0.861031 0.065 Uiso 1 1 calc R . . . .
H05L H 0.715010 0.278287 0.882794 0.065 Uiso 1 1 calc R . . . .
C05L C -0.0697(4) 0.7053(3) 0.7124(3) 0.061(2) Uani 1 1 d . . . . .
H3AA H -0.025864 0.685573 0.704205 0.073 Uiso 1 1 calc R . . . .
HB H -0.098181 0.707903 0.689808 0.073 Uiso 1 1 calc R . . . .
C05M C 0.1839(3) 0.5378(3) 0.8356(3) 0.0521(19) Uani 1 1 d . . . . .
H05M H 0.170693 0.577922 0.826964 0.063 Uiso 1 1 calc R . . . .
H05O H 0.145136 0.524172 0.844619 0.063 Uiso 1 1 calc R . . . .
C05N C 0.2750(4) 0.7595(3) 0.7765(3) 0.0543(19) Uani 1 1 d . . . . .
H05N H 0.266520 0.732717 0.801559 0.065 Uiso 1 1 calc R . . . .
C05O C 0.2219(3) 0.5153(3) 0.7976(3) 0.055(2) Uani 1 1 d . . . . .
C05P C 0.7651(3) 0.3523(3) 0.7026(3) 0.0547(19) Uani 1 1 d . . . . .
H05P H 0.758853 0.356523 0.671424 0.066 Uiso 1 1 calc R . . . .
H05Q H 0.767551 0.314178 0.718510 0.066 Uiso 1 1 calc R . . . .
C05Q C 0.5889(3) 0.3927(3) 0.9762(3) 0.0520(19) Uani 1 1 d . . . . .
H05R H 0.564619 0.409718 0.998080 0.062 Uiso 1 1 calc R . . . .
C05R C 0.4867(3) 0.7880(3) 0.8253(3) 0.0522(18) Uani 1 1 d . . . . .
H05E H 0.525860 0.800972 0.816058 0.063 Uiso 1 1 calc R . . . .
H05F H 0.498861 0.747918 0.832973 0.063 Uiso 1 1 calc R . . . .
C05S C 0.1776(3) 0.7852(3) 0.3337(2) 0.0485(17) Uani 1 1 d . . . . .
H4AA H 0.197797 0.810740 0.311350 0.058 Uiso 1 1 calc R . . . .
HC H 0.158743 0.765456 0.318749 0.058 Uiso 1 1 calc R . . . .
C05T C 0.3731(4) 0.6649(4) 0.5413(3) 0.058(2) Uani 1 1 d . . . . .
H6AA H 0.408393 0.682554 0.529624 0.070 Uiso 1 1 calc R . . . .
HD H 0.391689 0.625516 0.552095 0.070 Uiso 1 1 calc R . . . .
C05U C -0.0971(4) 0.8238(3) 0.8096(3) 0.0553(19) Uani 1 1 d . . . . .
H05H H -0.088747 0.785246 0.809150 0.066 Uiso 1 1 calc R . . . .
H05I H -0.089318 0.824782 0.839298 0.066 Uiso 1 1 calc R . . . .
C05V C 0.2997(4) 0.4694(3) 0.7307(3) 0.057(2) Uani 1 1 d . . . . .
H05V H 0.325489 0.453790 0.708533 0.068 Uiso 1 1 calc R . . . .
C05W C 0.1996(3) 0.5430(3) 0.9086(3) 0.055(2) Uani 1 1 d . . . . .
H05S H 0.158340 0.534171 0.919978 0.067 Uiso 1 1 calc R . . . .
H05T H 0.192166 0.582853 0.899456 0.067 Uiso 1 1 calc R . . . .
C05X C -0.0379(4) 0.8083(3) 0.9638(3) 0.0545(19) Uani 1 1 d . . . . .
HE H -0.072908 0.841764 0.962487 0.065 Uiso 0.584(10) 1 calc R . P B 2
HF H -0.023138 0.795983 0.993848 0.065 Uiso 0.584(10) 1 calc R . P B 2
H4FA H -0.078818 0.832118 0.952283 0.065 Uiso 0.416(10) 1 calc R . P B 1
HG H -0.033860 0.815667 0.992085 0.065 Uiso 0.416(10) 1 calc R . P B 1
C05Y C 0.4622(4) 0.3537(4) 0.7424(3) 0.062(2) Uani 1 1 d . . . . .
H05Y H 0.431875 0.374004 0.721488 0.074 Uiso 1 1 calc R . . . .
C05Z C 0.0948(4) 1.0024(3) 0.3667(3) 0.059(2) Uani 1 1 d . . . . .
H7AA H 0.091119 0.998398 0.398752 0.071 Uiso 1 1 calc R . . . .
HH H 0.060817 1.034253 0.353634 0.071 Uiso 1 1 calc R . . . .
C060 C 0.3973(4) 0.9069(3) 0.3774(3) 0.0513(18) Uani 1 1 d . . . . .
H060 H 0.404597 0.899985 0.409093 0.062 Uiso 1 1 calc R . . . .
C061 C 0.1549(4) 0.6853(4) 0.7005(3) 0.058(2) Uani 1 1 d . . . . .
H06W H 0.136316 0.658644 0.722796 0.070 Uiso 1 1 calc R . . . .
H06Y H 0.177832 0.702068 0.715501 0.070 Uiso 1 1 calc R . . . .
C062 C 0.6333(4) 0.4162(3) 0.9485(3) 0.060(2) Uani 1 1 d . . . . .
H062 H 0.638831 0.449163 0.951766 0.072 Uiso 1 1 calc R . . . .
F063 F 0.0325(3) 0.7390(3) 0.8494(3) 0.134(3) Uani 1 1 d . U . . .
C064 C 0.0825(4) 1.0911(3) 0.7193(3) 0.060(2) Uani 1 1 d . . . . .
H064 H 0.083700 1.124342 0.724642 0.071 Uiso 1 1 calc R . . . .
C065 C -0.0179(4) 0.8051(3) 0.3917(3) 0.0530(18) Uani 1 1 d . . . . .
H065 H 0.009047 0.790206 0.369639 0.064 Uiso 1 1 calc R . . . .
C066 C 0.1677(4) 0.9989(3) 0.6411(3) 0.0564(19) Uani 1 1 d . . . . .
H06A H 0.145868 0.984347 0.623616 0.068 Uiso 1 1 calc R . . . .
H06B H 0.185243 1.028029 0.621084 0.068 Uiso 1 1 calc R . . . .
C067 C 0.3363(4) 0.9787(4) 0.7731(3) 0.059(2) Uani 1 1 d . . . . .
H067 H 0.337876 0.969390 0.805606 0.070 Uiso 1 1 calc R . . . .
C068 C 0.4479(3) 0.6890(4) 0.3744(3) 0.059(2) Uani 1 1 d . . . . .
H06Z H 0.442811 0.691112 0.343436 0.071 Uiso 1 1 calc R . . . .
HI H 0.448771 0.651757 0.391799 0.071 Uiso 1 1 calc R . . . .
C069 C 0.4596(4) 0.2020(3) 1.0133(3) 0.058(2) Uani 1 1 d . . . . .
H06M H 0.497041 0.170651 1.020423 0.069 Uiso 1 1 calc R . . . .
H06N H 0.451160 0.207731 0.982335 0.069 Uiso 1 1 calc R . . . .
C06A C 0.2002(4) 0.9728(4) 0.9185(3) 0.057(2) Uani 1 1 d . . . . .
H06C H 0.234348 0.952506 0.936528 0.068 Uiso 1 1 calc R . . . .
C06B C 0.1301(4) 0.5069(4) 1.0195(3) 0.063(2) Uani 1 1 d . . . . .
H06O H 0.112642 0.543159 1.000360 0.075 Uiso 1 1 calc R . . . .
H06P H 0.153374 0.511592 1.042184 0.075 Uiso 1 1 calc R . . . .
C06C C -0.0602(4) 0.7767(4) 0.4178(3) 0.059(2) Uani 1 1 d . . . . .
H06 H -0.061750 0.742932 0.413569 0.071 Uiso 1 1 calc R . . . .
C06D C 0.4224(4) 0.8798(3) 0.9051(3) 0.058(2) Uani 1 1 d . . . . .
H06D H 0.428355 0.912247 0.909185 0.070 Uiso 1 1 calc R . . . .
C06E C 0.1829(4) 0.8824(3) 0.9954(3) 0.0543(19) Uani 1 1 d . . . . .
H06E H 0.205163 0.904146 1.005694 0.065 Uiso 1 1 calc R . . . .
H06F H 0.166784 0.857941 1.021293 0.065 Uiso 1 1 calc R . . . .
C06F C 0.5492(4) 0.2942(3) 0.8059(3) 0.059(2) Uani 1 1 d . . . . .
H06Q H 0.577424 0.273536 0.828052 0.071 Uiso 1 1 calc R . . . .
C06G C 0.6819(4) 0.3112(3) 0.7999(3) 0.059(2) Uani 1 1 d . . . . .
H06R H 0.686449 0.271687 0.806819 0.071 Uiso 1 1 calc R . . . .
H06T H 0.724359 0.318148 0.789952 0.071 Uiso 1 1 calc R . . . .
C06H C 0.3485(4) 0.9623(3) 0.3635(3) 0.060(2) Uani 1 1 d . . . . .
H0HA H 0.307926 0.962032 0.381619 0.073 Uiso 1 1 calc R . . . .
HJ H 0.339594 0.968876 0.332490 0.073 Uiso 1 1 calc R . . . .
C06I C 0.4922(4) 0.4445(3) 0.6685(3) 0.056(2) Uani 1 1 d . . . . .
H06U H 0.511425 0.469675 0.645042 0.068 Uiso 1 1 calc R . . . .
H06V H 0.470963 0.424992 0.655009 0.068 Uiso 1 1 calc R . . . .
C06J C 0.1444(4) 0.6947(3) 0.4068(3) 0.058(2) Uani 1 1 d . . . . .
H8AA H 0.114658 0.715363 0.385508 0.070 Uiso 1 1 calc R . . . .
C06K C -0.2543(4) 0.8128(4) 0.7034(3) 0.065(2) Uani 1 1 d . . . . .
H9AA H -0.233275 0.780016 0.725025 0.078 Uiso 1 1 calc R . . . .
HK H -0.272528 0.800705 0.682118 0.078 Uiso 1 1 calc R . . . .
C06L C 0.5237(5) 0.9232(4) 0.8508(3) 0.072(3) Uani 1 1 d . . . . .
H06G H 0.537500 0.913404 0.881000 0.086 Uiso 1 1 calc R . . . .
H06H H 0.486828 0.955500 0.847778 0.086 Uiso 1 1 calc R . . . .
C06M C 0.2337(4) 0.5861(3) 0.6265(3) 0.057(2) Uani 1 1 d . . . . .
H1BA H 0.228729 0.553593 0.621872 0.069 Uiso 1 1 calc R . . . .
C06N C 0.3213(4) 0.9314(4) 0.7601(3) 0.058(2) Uani 1 1 d . . . . .
H5FA H 0.309414 0.943655 0.729356 0.070 Uiso 1 1 calc R . . . .
HL H 0.360497 0.901186 0.761681 0.070 Uiso 1 1 calc R . . . .
C06O C 0.7060(5) 0.5793(4) 0.6958(3) 0.068(2) Uani 1 1 d . . . . .
H7DA H 0.663053 0.605748 0.695259 0.081 Uiso 1 1 calc R . . . .
C06P C 0.2167(4) 0.4662(4) 0.7913(3) 0.065(2) Uani 1 1 d . . . . .
F06Q F -0.1770(5) 1.2139(3) 0.7808(3) 0.166(4) Uani 1 1 d . . . . .
C06R C -0.0934(4) 0.9715(4) 0.9799(3) 0.065(2) Uani 1 1 d . . . . .
H06I H -0.106999 1.005810 0.957505 0.079 Uiso 0.649(17) 1 calc R . P C 1
H06J H -0.076303 0.978984 1.004188 0.079 Uiso 0.649(17) 1 calc R . P C 1
H06K H -0.083231 0.965617 1.010529 0.079 Uiso 0.351(17) 1 calc R . P C 2
H06L H -0.087550 1.007597 0.963929 0.079 Uiso 0.351(17) 1 calc R . P C 2
C06S C 0.2111(4) 1.0135(4) 0.8818(3) 0.064(2) Uani 1 1 d . . . . .
H06S H 0.252108 1.020460 0.875299 0.077 Uiso 1 1 calc R . . . .
C06T C 0.1260(4) 0.6556(4) 0.4415(3) 0.066(2) Uani 1 1 d . . . . .
H2BA H 0.085282 0.648919 0.442890 0.079 Uiso 1 1 calc R . . . .
C06U C 0.1686(4) 0.6260(4) 0.4748(3) 0.064(2) Uani 1 1 d . . . . .
H3BA H 0.155713 0.600034 0.498765 0.076 Uiso 1 1 calc R . . . .
F06V F 0.2865(5) 0.9510(4) 0.5259(3) 0.153(4) Uani 1 1 d . . . . .
C06W C 0.3637(4) 0.8111(4) 0.2551(3) 0.066(2) Uani 1 1 d . . . . .
H4BA H 0.338757 0.848635 0.254760 0.079 Uiso 1 1 calc R . . . .
HM H 0.365435 0.806141 0.225109 0.079 Uiso 1 1 calc R . . . .
C06X C 0.4876(4) 0.2868(4) 0.8094(3) 0.068(2) Uani 1 1 d . . . . .
H06X H 0.474945 0.261442 0.834013 0.082 Uiso 1 1 calc R . . . .
C06Y C 0.0115(4) 0.7374(3) 0.5727(3) 0.062(2) Uani 1 1 d . . . . .
H1HA H -0.028641 0.766207 0.566808 0.074 Uiso 1 1 calc R . . . .
HN H 0.018977 0.730144 0.604000 0.074 Uiso 1 1 calc R . . . .
C06Z C 0.3284(4) 0.7722(3) 0.2860(3) 0.0541(18) Uani 1 1 d . . . . .
H5BA H 0.288868 0.773897 0.273163 0.065 Uiso 1 1 calc R . . . .
HO H 0.355605 0.734658 0.290604 0.065 Uiso 1 1 calc R . . . .
C070 C 0.2640(4) 0.3682(3) 1.0512(3) 0.064(2) Uani 1 1 d . . . . .
H07M H 0.307613 0.347933 1.043158 0.076 Uiso 1 1 calc R . . . .
H07N H 0.235496 0.371244 1.028549 0.076 Uiso 1 1 calc R . . . .
C071 C 0.4018(4) 0.1909(4) 1.0429(3) 0.066(2) Uani 1 1 d . . . . .
H07O H 0.365208 0.223181 1.036222 0.079 Uiso 1 1 calc R . . . .
H07P H 0.411062 0.184885 1.073692 0.079 Uiso 1 1 calc R . . . .
N072 N -0.1571(4) 0.9018(4) 0.8908(3) 0.083(3) Uani 1 1 d . . . . .
C073 C 0.4336(4) 0.8042(4) 0.2666(3) 0.065(2) Uani 1 1 d . . . . .
H6BA H 0.432332 0.808623 0.296693 0.078 Uiso 1 1 calc R . . . .
HP H 0.459195 0.767025 0.266184 0.078 Uiso 1 1 calc R . . . .
C074 C 0.2344(4) 0.8539(4) 0.8544(3) 0.080(3) Uani 1 1 d . . . . .
H074 H 0.245841 0.828008 0.881068 0.096 Uiso 1 1 calc R . . . .
C075 C 0.0760(4) 0.4822(4) 1.0411(3) 0.071(3) Uani 1 1 d . . . . .
H07Q H 0.093590 0.447193 1.061773 0.085 Uiso 1 1 calc R . . . .
H07R H 0.055449 0.474596 1.018426 0.085 Uiso 1 1 calc R . . . .
C076 C 0.1368(5) 0.5389(4) 0.6789(3) 0.070(2) Uani 1 1 d . . . . .
H7BA H 0.174835 0.508513 0.687521 0.084 Uiso 1 1 calc R . . . .
HQ H 0.130778 0.543070 0.647720 0.084 Uiso 1 1 calc R . . . .
C077 C 0.2559(4) 0.4426(4) 0.7570(3) 0.064(2) Uani 1 1 d . . . . .
H077 H 0.251889 0.409687 0.752614 0.077 Uiso 1 1 calc R . . . .
C078 C 0.2482(5) 0.6662(4) 0.9650(3) 0.072(3) Uani 1 1 d D . . . .
H07A H 0.280787 0.633150 0.978054 0.086 Uiso 0.700(19) 1 calc R . P D 1
H07B H 0.249681 0.669538 0.933147 0.086 Uiso 0.700(19) 1 calc R . P D 1
H07C H 0.289411 0.641291 0.958309 0.086 Uiso 0.300(19) 1 calc R . P D 2
H07D H 0.222467 0.677275 0.939241 0.086 Uiso 0.300(19) 1 calc R . P D 2
C079 C 0.1214(4) 0.7533(5) 0.5611(3) 0.073(3) Uani 1 1 d . . . . .
H079 H 0.127410 0.737540 0.591307 0.087 Uiso 1 1 calc R . . . .
C07A C -0.3093(4) 0.8475(4) 0.7273(3) 0.068(2) Uani 1 1 d . . . . .
H8BA H -0.291458 0.859533 0.748728 0.081 Uiso 1 1 calc R . . . .
HR H -0.330847 0.880144 0.705789 0.081 Uiso 1 1 calc R . . . .
C07B C 0.4449(4) 0.3157(4) 0.7780(3) 0.069(2) Uani 1 1 d . . . . .
H07S H 0.403705 0.309501 0.780711 0.083 Uiso 1 1 calc R . . . .
C07C C 0.5876(4) 0.8544(5) 0.6234(3) 0.075(3) Uani 1 1 d . . . . .
H07E H 0.610053 0.849334 0.649867 0.091 Uiso 1 1 calc R . . . .
H07F H 0.576164 0.893705 0.609240 0.091 Uiso 1 1 calc R . . . .
C07D C 0.2813(4) 0.8724(4) 0.8257(4) 0.082(3) Uani 1 1 d . . . . .
H6FA H 0.324533 0.857322 0.832711 0.098 Uiso 1 1 calc R . . . .
C07E C 0.6446(4) 0.4324(4) 0.6173(3) 0.063(2) Uani 1 1 d . . . . .
H07T H 0.606266 0.430749 0.604962 0.076 Uiso 1 1 calc R . . . .
H07U H 0.675083 0.396199 0.621977 0.076 Uiso 1 1 calc R . . . .
C07F C 0.4228(4) 0.6624(4) 0.6984(3) 0.065(2) Uani 1 1 d . . . . .
H07V H 0.421358 0.660680 0.729997 0.078 Uiso 1 1 calc R . . . .
H07W H 0.387895 0.693451 0.685309 0.078 Uiso 1 1 calc R . . . .
C07G C -0.1918(5) 0.9441(5) 0.8839(4) 0.080(3) Uani 1 1 d . . . . .
C07H C 0.4606(4) 0.9069(4) 0.3506(3) 0.065(2) Uani 1 1 d . . . . .
H2HA H 0.454367 0.910563 0.319534 0.078 Uiso 1 1 calc R . . . .
HS H 0.491897 0.871848 0.361063 0.078 Uiso 1 1 calc R . . . .
C07I C -0.1671(4) 0.8513(4) 0.8017(3) 0.070(2) Uani 1 1 d . . . . .
H07G H -0.174938 0.852749 0.771374 0.084 Uiso 1 1 calc R . . . .
H07H H -0.177148 0.888914 0.804857 0.084 Uiso 1 1 calc R . . . .
C07J C 0.0045(4) 0.6842(4) 0.5626(4) 0.074(3) Uani 1 1 d . . . . .
H3HA H -0.000115 0.690952 0.530581 0.089 Uiso 1 1 calc R . . . .
C07K C 0.5273(4) 0.8359(5) 0.6372(4) 0.077(3) Uani 1 1 d . . . . .
H07I H 0.503329 0.842369 0.611237 0.093 Uiso 1 1 calc R . . . .
H07J H 0.538031 0.796581 0.651090 0.093 Uiso 1 1 calc R . . . .
C07L C 0.1703(4) 0.7727(5) 0.5338(3) 0.079(3) Uani 1 1 d . . . . .
H4HA H 0.208694 0.769532 0.546200 0.095 Uiso 1 1 calc R . . . .
C07M C 0.3475(4) 0.3987(4) 0.9117(4) 0.085(3) Uani 1 1 d . . . . .
H8DA H 0.306859 0.427008 0.906525 0.102 Uiso 1 1 calc R . . . .
HT H 0.357075 0.392943 0.942467 0.102 Uiso 1 1 calc R . . . .
C07N C 0.3857(4) 0.8160(4) 0.5622(3) 0.065(2) Uani 1 1 d . . . . .
H9BA H 0.404285 0.808447 0.590670 0.078 Uiso 1 1 calc R . . . .
HU H 0.343076 0.841793 0.563252 0.078 Uiso 1 1 calc R . . . .
C07O C 0.3916(5) 0.9766(4) 0.6193(3) 0.079(3) Uani 1 1 d D . . . .
H07K H 0.422398 0.971938 0.641047 0.095 Uiso 1 1 calc R . . . .
H07L H 0.348623 0.995184 0.629807 0.095 Uiso 1 1 calc R . . . .
C07P C 0.3823(4) 0.1397(4) 1.0374(3) 0.067(2) Uani 1 1 d . . . . .
H07X H 0.375184 0.144912 1.006260 0.080 Uiso 1 1 calc R . . . .
H07Y H 0.418158 0.107105 1.045443 0.080 Uiso 1 1 calc R . . . .
C07Q C 0.3754(4) 1.0081(4) 0.3691(4) 0.076(3) Uani 1 1 d . . . . .
H5HA H 0.383291 1.002074 0.400260 0.091 Uiso 1 1 calc R . . . .
HV H 0.343978 1.043504 0.360344 0.091 Uiso 1 1 calc R . . . .
C07R C 0.8261(4) 0.3677(4) 0.7068(3) 0.068(2) Uani 1 1 d . . . . .
H07Z H 0.821467 0.406442 0.691899 0.081 Uiso 1 1 calc R . . . .
HW H 0.862502 0.346141 0.691660 0.081 Uiso 1 1 calc R . . . .
C07S C 0.7246(4) 0.4657(4) 0.8874(3) 0.074(3) Uani 1 1 d . . . . .
H07 H 0.732668 0.464327 0.917658 0.089 Uiso 1 1 calc R . . . .
HX H 0.686384 0.495655 0.878286 0.089 Uiso 1 1 calc R . . . .
F07T F -0.1926(5) 1.1858(4) 0.8507(3) 0.162(4) Uani 1 1 d . U . . .
C07U C 0.4879(4) 0.9543(4) 0.3540(4) 0.072(3) Uani 1 1 d . . . . .
H6HA H 0.498084 0.948828 0.384527 0.086 Uiso 1 1 calc R . . . .
HY H 0.527929 0.954078 0.335063 0.086 Uiso 1 1 calc R . . . .
C07V C 0.1571(4) 0.9123(5) 0.8061(3) 0.083(3) Uani 1 1 d . . . . .
H7FA H 0.114109 0.927339 0.798431 0.100 Uiso 1 1 calc R . . . .
F07W F 0.1063(6) 0.7003(4) 0.8012(2) 0.179(5) Uani 1 1 d . . . . .
C07X C 0.0587(4) 0.7819(4) 0.5012(4) 0.089(4) Uani 1 1 d . . . . .
H7HA H 0.019020 0.787034 0.489621 0.106 Uiso 1 1 calc R . . . .
C07Y C 0.5103(4) 0.7033(4) 0.3783(3) 0.072(3) Uani 1 1 d . . . . .
H0CA H 0.507305 0.741340 0.361815 0.087 Uiso 1 1 calc R . . . .
HZ H 0.546217 0.679898 0.364231 0.087 Uiso 1 1 calc R . . . .
C07Z C -0.0932(5) 0.6757(4) 0.7576(3) 0.074(3) Uani 1 1 d . . . . .
H1CA H -0.101548 0.641938 0.754758 0.089 Uiso 1 1 calc R . . . .
H5IA H -0.134495 0.698797 0.766434 0.089 Uiso 1 1 calc R . . . .
C080 C -0.1494(6) 0.7216(5) 0.4706(3) 0.084(3) Uani 1 1 d . . . . .
H2CA H -0.107459 0.694592 0.473311 0.101 Uiso 1 1 calc R . . . .
H6IA H -0.162612 0.728333 0.440627 0.101 Uiso 1 1 calc R . . . .
C081 C 0.3392(4) 0.3454(4) 0.9052(4) 0.080(3) Uani 1 1 d D . . . .
H081 H 0.383451 0.321159 0.905278 0.096 Uiso 0.5 1 calc R . P E 1
H9DA H 0.339011 0.353996 0.872549 0.096 Uiso 0.5 1 calc R . P F 2
C082 C 0.2062(4) 0.9307(5) 0.7779(3) 0.075(3) Uani 1 1 d . . . . .
H082 H 0.195953 0.957346 0.751425 0.090 Uiso 1 1 calc R . . . .
F083 F -0.2439(4) 1.1643(5) 0.8054(4) 0.189(5) Uani 1 1 d . U . . .
F084 F -0.1440(5) 1.1312(5) 0.7709(3) 0.183(5) Uani 1 1 d . U . . .
C085 C 0.1711(5) 1.1469(4) 0.6674(3) 0.076(3) Uani 1 1 d . . . . .
H08A H 0.180805 1.141594 0.698038 0.092 Uiso 1 1 calc R . . . .
H08B H 0.129162 1.173545 0.662486 0.092 Uiso 1 1 calc R . . . .
F086 F 0.1938(5) 0.9572(4) 0.4561(3) 0.163(4) Uani 1 1 d . U . . .
C087 C 0.5793(5) 0.9359(4) 0.8173(4) 0.076(3) Uani 1 1 d . . . . .
H08C H 0.615832 0.903286 0.821197 0.091 Uiso 1 1 calc R . . . .
H08D H 0.565377 0.943380 0.787385 0.091 Uiso 1 1 calc R . . . .
C088 C 0.4398(4) 1.0087(4) 0.3399(3) 0.071(2) Uani 1 1 d . . . . .
H8HA H 0.431851 1.015494 0.308727 0.085 Uiso 1 1 calc R . . . .
H7IA H 0.457034 1.038040 0.343280 0.085 Uiso 1 1 calc R . . . .
C089 C 0.1071(4) 0.8001(4) 0.4735(4) 0.078(3) Uani 1 1 d . U . . .
H089 H 0.101249 0.815409 0.443260 0.094 Uiso 1 1 calc R . . . .
C08A C -0.1135(4) 0.6644(4) 0.9850(4) 0.079(3) Uani 1 1 d D . . . .
H8IA H -0.130165 0.636589 0.978214 0.095 Uiso 0.584(10) 1 calc R . P B 2
H9IA H -0.111665 0.656092 1.017138 0.095 Uiso 0.584(10) 1 calc R . P B 2
H8FA H -0.159016 0.684187 0.981854 0.095 Uiso 0.416(10) 1 calc R . P B 1
H0JA H -0.110787 0.625198 0.991021 0.095 Uiso 0.416(10) 1 calc R . P B 1
C08B C 0.0390(5) 0.8842(4) 1.0567(3) 0.071(3) Uani 1 1 d . . . . .
H08E H -0.001097 0.913141 1.056585 0.085 Uiso 1 1 calc R . . . .
H08F H 0.074005 0.897365 1.063045 0.085 Uiso 1 1 calc R . . . .
C08C C 0.0248(4) 0.5192(5) 1.0662(4) 0.085(3) Uani 1 1 d . . . . .
H08P H 0.045047 0.525798 1.089468 0.102 Uiso 1 1 calc R . . . .
H08Q H 0.008111 0.554543 1.045706 0.102 Uiso 1 1 calc R . . . .
C08D C -0.1982(5) 0.6997(5) 0.5036(4) 0.092(3) Uani 1 1 d D . . . .
H3CA H -0.197108 0.662803 0.501539 0.110 Uiso 1 1 calc R . . . .
H1JA H -0.188221 0.697352 0.533615 0.110 Uiso 1 1 calc R . . . .
C08E C 0.7875(5) 0.6560(5) 0.6890(4) 0.089(3) Uani 1 1 d . . . . .
H0EA H 0.792709 0.692539 0.686766 0.107 Uiso 1 1 calc R . . . .
H2JA H 0.830460 0.630393 0.690198 0.107 Uiso 1 1 calc R . . . .
C08F C -0.2115(4) 0.8205(5) 0.8342(3) 0.078(3) Uani 1 1 d . . . . .
H08G H -0.256088 0.838438 0.827710 0.117 Uiso 1 1 calc GR . . . .
H08H H -0.205355 0.820517 0.864151 0.117 Uiso 1 1 calc GR . . . .
H08I H -0.201268 0.783069 0.831402 0.117 Uiso 1 1 calc GR . . . .
C08G C 0.2396(5) 0.3384(4) 1.0966(3) 0.076(3) Uani 1 1 d . . . . .
H08R H 0.231378 0.304542 1.093966 0.091 Uiso 1 1 calc R . . . .
H08S H 0.198555 0.361519 1.105715 0.091 Uiso 1 1 calc R . . . .
C08H C 0.4293(5) 0.8414(4) 0.5249(3) 0.076(3) Uani 1 1 d . . . . .
H4CA H 0.407447 0.852760 0.497326 0.091 Uiso 1 1 calc R . . . .
H3JA H 0.434923 0.874314 0.531195 0.091 Uiso 1 1 calc R . . . .
C08I C 0.2880(5) 0.3237(4) 1.1337(3) 0.079(3) Uani 1 1 d . . . . .
H08T H 0.301490 0.356468 1.133295 0.095 Uiso 1 1 calc R . . . .
H08U H 0.265660 0.312613 1.162557 0.095 Uiso 1 1 calc R . . . .
C08J C 0.2861(5) 1.0303(4) 0.7598(4) 0.075(3) Uani 1 1 d . . . . .
H9FA H 0.244707 1.025988 0.775350 0.090 Uiso 1 1 calc R . . . .
H4JA H 0.281391 1.038481 0.728003 0.090 Uiso 1 1 calc R . . . .
C08K C 0.6749(6) 0.4739(5) 0.5862(3) 0.085(3) Uani 1 1 d D . . . .
H08V H 0.689987 0.462523 0.558569 0.102 Uiso 0.5 1 calc R . P G 1
H08W H 0.712344 0.476190 0.599228 0.102 Uiso 0.5 1 calc R . P G 1
H08X H 0.650867 0.510789 0.588713 0.102 Uiso 0.5 1 calc R . P H 2
H08Y H 0.674148 0.471654 0.555733 0.102 Uiso 0.5 1 calc R . P H 2
C08L C 0.0325(6) 0.8335(5) 1.0918(3) 0.087(3) Uani 1 1 d . . . . .
H08J H -0.004406 0.821951 1.086326 0.104 Uiso 1 1 calc R . . . .
H08K H 0.024160 0.842006 1.120814 0.104 Uiso 1 1 calc R . . . .
C08N C 0.4881(5) 0.6709(4) 0.6761(4) 0.080(3) Uani 1 1 d . . . . .
H08Z H 0.492784 0.705733 0.679234 0.096 Uiso 1 1 calc R . . . .
H5JA H 0.522744 0.641601 0.691402 0.096 Uiso 1 1 calc R . . . .
C08O C -0.0471(5) 0.6603(4) 0.7955(4) 0.080(3) Uani 1 1 d . . . . .
H5CA H -0.033306 0.692782 0.795718 0.096 Uiso 1 1 calc R . . . .
H6JA H -0.070891 0.649653 0.823861 0.096 Uiso 1 1 calc R . . . .
C08P C 0.0783(6) 0.5276(5) 0.7072(4) 0.090(3) Uani 1 1 d . . . . .
H6CA H 0.042057 0.560004 0.699831 0.108 Uiso 1 1 calc R . . . .
H7JA H 0.086333 0.522220 0.738179 0.108 Uiso 1 1 calc R . . . .
C08Q C 0.1612(5) 1.0114(4) 0.3476(3) 0.071(2) Uani 1 1 d . . . . .
H7CA H 0.168892 1.039950 0.359239 0.085 Uiso 1 1 calc R . . . .
H8JA H 0.194054 0.977530 0.358531 0.085 Uiso 1 1 calc R . . . .
C08R C 0.6340(5) 0.8242(6) 0.5915(4) 0.104(4) Uani 1 1 d . . . . .
H08L H 0.644383 0.784869 0.605488 0.125 Uiso 1 1 calc R . . . .
H08M H 0.611695 0.830037 0.564870 0.125 Uiso 1 1 calc R . . . .
C08S C 0.1826(6) 0.9820(5) 0.2748(4) 0.103(4) Uani 1 1 d . . . . .
H8CA H 0.187229 0.996621 0.243088 0.155 Uiso 1 1 calc GR . . . .
H9JA H 0.146444 0.965494 0.281910 0.155 Uiso 1 1 calc GR . . . .
H0KA H 0.221762 0.954587 0.284578 0.155 Uiso 1 1 calc GR . . . .
C08T C 0.4937(5) 0.8048(5) 0.5181(4) 0.088(3) Uani 1 1 d . . . . .
H9CA H 0.488610 0.772450 0.510506 0.106 Uiso 1 1 calc R . . . .
H1KA H 0.515508 0.792406 0.545793 0.106 Uiso 1 1 calc R . . . .
C08U C 0.7454(5) 0.5988(5) 0.6523(4) 0.085(3) Uani 1 1 d . . . . .
H1EA H 0.722440 0.600723 0.626985 0.102 Uiso 1 1 calc R . . . .
H2KA H 0.787374 0.572242 0.651251 0.102 Uiso 1 1 calc R . . . .
C08V C 0.7375(5) 0.5800(5) 0.7345(3) 0.079(3) Uani 1 1 d . . . . .
H2EA H 0.780139 0.553973 0.735895 0.095 Uiso 1 1 calc R . . . .
H3KA H 0.711702 0.568169 0.761637 0.095 Uiso 1 1 calc R . . . .
C08W C 0.5259(5) 0.6967(5) 0.4267(4) 0.088(3) Uani 1 1 d . . . . .
H0DA H 0.490200 0.719920 0.441061 0.105 Uiso 1 1 calc R . . . .
H4KA H 0.530150 0.658616 0.443219 0.105 Uiso 1 1 calc R . . . .
C08X C 0.1708(5) 1.0274(5) 0.2977(4) 0.083(3) Uani 1 1 d . . . . .
H1DA H 0.132386 1.055641 0.286254 0.099 Uiso 1 1 calc R . . . .
H5KA H 0.207421 1.043943 0.289817 0.099 Uiso 1 1 calc R . . . .
C08Y C 0.6016(5) 0.9827(5) 0.8210(4) 0.095(4) Uani 1 1 d . . . . .
H08N H 0.617432 0.974679 0.850376 0.114 Uiso 1 1 calc R . . . .
H08O H 0.564864 1.015124 0.818153 0.114 Uiso 1 1 calc R . . . .
C08Z C 0.3457(5) 0.2795(4) 1.1283(4) 0.083(3) Uani 1 1 d . . . . .
H08 H 0.370812 0.291799 1.101364 0.125 Uiso 1 1 calc GR . . . .
H6KA H 0.332626 0.247724 1.126438 0.125 Uiso 1 1 calc GR . . . .
H7KA H 0.371635 0.269814 1.153407 0.125 Uiso 1 1 calc GR . . . .
C090 C 0.4675(5) 0.8457(5) 0.2344(4) 0.090(3) Uani 1 1 d . . . . .
H2DA H 0.477553 0.836489 0.206017 0.135 Uiso 1 1 calc GR . . . .
H8KA H 0.507001 0.844394 0.246435 0.135 Uiso 1 1 calc GR . . . .
H9KA H 0.439061 0.882334 0.230738 0.135 Uiso 1 1 calc GR . . . .
C091 C 0.2217(5) 1.1687(5) 0.6368(4) 0.086(3) Uani 1 1 d . . . . .
H09A H 0.214302 1.169752 0.606546 0.104 Uiso 1 1 calc R . . . .
H09B H 0.216736 1.206502 0.638342 0.104 Uiso 1 1 calc R . . . .
C092 C -0.0571(5) 0.6710(5) 0.5885(4) 0.093(3) Uani 1 1 d . U . . .
H9HA H -0.094589 0.701873 0.579980 0.111 Uiso 1 1 calc R . . . .
H0LA H -0.053272 0.664268 0.620360 0.111 Uiso 1 1 calc R . . . .
C093 C 0.4044(5) 0.9831(4) 0.7517(4) 0.077(3) Uani 1 1 d . . . . .
H0GA H 0.404595 0.990848 0.719444 0.093 Uiso 1 1 calc R . . . .
H1LA H 0.436406 0.948386 0.761987 0.093 Uiso 1 1 calc R . . . .
C094 C -0.3585(5) 0.8164(6) 0.7512(4) 0.109(5) Uani 1 1 d . . . . .
H3DA H -0.356864 0.787167 0.737402 0.164 Uiso 1 1 calc GR . . . .
H2LA H -0.401278 0.841233 0.749604 0.164 Uiso 1 1 calc GR . . . .
H3LA H -0.348702 0.801021 0.781943 0.164 Uiso 1 1 calc GR . . . .
C095 C 0.4534(8) 0.4192(7) 0.8923(6) 0.041(4) Uani 0.5 1 d . . P I 2
H095 H 0.461377 0.405450 0.922390 0.049 Uiso 0.5 1 calc R . P I 2
C096 C 0.5011(7) 0.4378(6) 0.8652(6) 0.043(4) Uani 0.5 1 d . . P I 2
H096 H 0.538403 0.437386 0.877494 0.051 Uiso 0.5 1 calc R . P I 2
C097 C 0.7455(7) 0.6382(6) 0.7323(4) 0.110(4) Uani 1 1 d . . . . .
H3EA H 0.766614 0.637157 0.758272 0.132 Uiso 1 1 calc R . . . .
H4LA H 0.703072 0.664517 0.732017 0.132 Uiso 1 1 calc R . . . .
C098 C -0.0658(6) 0.6159(5) 0.5768(5) 0.112(5) Uani 1 1 d . . . . .
H0IA H -0.106333 0.607694 0.591001 0.135 Uiso 1 1 calc R . . . .
H5LA H -0.066593 0.621634 0.544796 0.135 Uiso 1 1 calc R . . . .
C099 C 0.8416(5) 0.3582(5) 0.7561(4) 0.089(3) Uani 1 1 d . . . . .
H09K H 0.802750 0.375712 0.772001 0.107 Uiso 1 1 calc R . . . .
H09L H 0.851180 0.318740 0.769690 0.107 Uiso 1 1 calc R . . . .
C09A C 0.3729(6) 1.0823(5) 0.7478(4) 0.098(4) Uani 1 1 d . . . . .
H1GA H 0.372260 1.087381 0.715814 0.118 Uiso 1 1 calc R . . . .
H6LA H 0.383921 1.113912 0.752755 0.118 Uiso 1 1 calc R . . . .
C09B C 0.7852(6) 0.4736(5) 0.8546(4) 0.094(4) Uani 1 1 d . . . . .
H09M H 0.822086 0.442388 0.864018 0.113 Uiso 1 1 calc R . . . .
H09N H 0.776155 0.473539 0.824965 0.113 Uiso 1 1 calc R . . . .
C09C C 0.4222(6) 1.0318(5) 0.7657(5) 0.105(4) Uani 1 1 d . . . . .
H2GA H 0.421310 1.024722 0.797961 0.126 Uiso 1 1 calc R . . . .
H7LA H 0.465403 1.035133 0.753223 0.126 Uiso 1 1 calc R . . . .
C09D C 0.1631(7) 0.3932(5) 0.8116(4) 0.109(4) Uani 1 1 d D U . . .
H09O H 0.206000 0.368770 0.808202 0.131 Uiso 0.613(17) 1 calc R . P J 1
H09P H 0.143765 0.403099 0.783115 0.131 Uiso 0.613(17) 1 calc R . P J 1
H09Q H 0.199306 0.361525 0.821077 0.131 Uiso 0.387(17) 1 calc R . P J 2
H09R H 0.155862 0.397050 0.780666 0.131 Uiso 0.387(17) 1 calc R . P J 2
C09E C 0.4961(5) 0.6712(5) 0.6276(4) 0.098(4) Uani 1 1 d . U . . .
H09S H 0.463965 0.702255 0.611491 0.117 Uiso 1 1 calc R . . . .
H09T H 0.488914 0.637445 0.623876 0.117 Uiso 1 1 calc R . . . .
C09F C 0.0608(5) 0.6370(4) 0.5758(4) 0.085(3) Uani 1 1 d . . . . .
H1IA H 0.066006 0.630588 0.607408 0.102 Uiso 1 1 calc R . . . .
H8LA H 0.100025 0.645529 0.559402 0.102 Uiso 1 1 calc R . . . .
C09G C -0.0310(5) 0.4943(7) 1.0869(5) 0.133(6) Uani 1 1 d . . . . .
H09U H -0.045562 0.480714 1.065264 0.199 Uiso 1 1 calc GR . . . .
H09V H -0.066226 0.521937 1.096390 0.199 Uiso 1 1 calc GR . . . .
H09W H -0.016894 0.464251 1.112163 0.199 Uiso 1 1 calc GR . . . .
C09H C 0.6966(5) 0.8415(6) 0.5778(4) 0.109(5) Uani 1 1 d . . . . .
H09C H 0.701496 0.853062 0.545824 0.163 Uiso 1 1 calc GR . . . .
H09D H 0.732649 0.810807 0.588429 0.163 Uiso 1 1 calc GR . . . .
H09E H 0.695723 0.871583 0.590428 0.163 Uiso 1 1 calc GR . . . .
C09I C 0.7561(6) 0.6566(5) 0.6490(4) 0.094(3) Uani 1 1 d . . . . .
H4EA H 0.783505 0.666770 0.622256 0.112 Uiso 1 1 calc R . . . .
H9LA H 0.714465 0.684052 0.646636 0.112 Uiso 1 1 calc R . . . .
C09J C 0.3221(5) 0.1300(5) 1.0655(4) 0.092(3) Uani 1 1 d . . . . .
H09X H 0.313099 0.097508 1.061465 0.138 Uiso 1 1 calc GR . . . .
H09Y H 0.285976 0.161346 1.056733 0.138 Uiso 1 1 calc GR . . . .
H0MA H 0.328802 0.124900 1.096398 0.138 Uiso 1 1 calc GR . . . .
C09K C -0.0650(8) 0.7638(6) 0.9550(6) 0.048(4) Uani 0.584(10) 1 d . . P B 2
H3GA H -0.068882 0.771847 0.922760 0.058 Uiso 0.584(10) 1 calc R . P B 2
C09L C 0.3037(6) 1.0790(5) 0.7709(5) 0.100(4) Uani 1 1 d . . . . .
H4GA H 0.304182 1.072938 0.802953 0.120 Uiso 1 1 calc R . . . .
H1MA H 0.271554 1.113314 0.759868 0.120 Uiso 1 1 calc R . . . .
C09M C 0.8028(7) 0.5239(5) 0.8523(4) 0.102(4) Uani 1 1 d . . . . .
H09Z H 0.806271 0.526492 0.882296 0.123 Uiso 1 1 calc R . . . .
H2MA H 0.768712 0.555283 0.838768 0.123 Uiso 1 1 calc R . . . .
C09N C 0.4298(7) 0.4786(7) 0.8227(6) 0.046(3) Uani 0.5 1 d . . P I 1
H5EA H 0.414387 0.509615 0.800019 0.055 Uiso 0.5 1 calc R . P I 1
C09P C -0.2611(5) 0.7355(5) 0.4947(4) 0.094(3) Uani 1 1 d D . . . .
H4DA H -0.270761 0.738324 0.464462 0.112 Uiso 1 1 calc R . . . .
H3MA H -0.262412 0.772201 0.497232 0.112 Uiso 1 1 calc R . . . .
C09Q C -0.1504(8) 0.9449(8) 0.9971(6) 0.066(5) Uani 0.649(17) 1 d . U P C 1
H09F H -0.159663 0.930561 0.973607 0.080 Uiso 0.649(17) 1 calc R . P C 1
H09G H -0.188602 0.973505 1.002607 0.080 Uiso 0.649(17) 1 calc R . P C 1
C09R C 0.3907(8) 0.4418(7) 0.8302(6) 0.048(4) Uani 0.5 1 d . . P I 2
H6EA H 0.351573 0.444606 0.818906 0.058 Uiso 0.5 1 calc R . P I 2
C09S C 0.2633(12) 0.2717(12) 0.8981(8) 0.063(6) Uani 0.5 1 d . . P K 1
H7EA H 0.220960 0.297972 0.897907 0.075 Uiso 0.5 1 calc R . P K 1
H4MA H 0.257671 0.237589 0.893957 0.075 Uiso 0.5 1 calc R . P K 1
C09T C 0.6549(6) 0.9955(6) 0.7861(5) 0.131(6) Uani 1 1 d . . . . .
H09H H 0.637738 1.008621 0.757070 0.197 Uiso 1 1 calc GR . . . .
H09I H 0.689658 0.962650 0.786738 0.197 Uiso 1 1 calc GR . . . .
H09J H 0.671192 1.023528 0.792134 0.197 Uiso 1 1 calc GR . . . .
C09U C 0.5643(6) 0.6756(6) 0.6086(4) 0.110(4) Uani 1 1 d . U . . .
H09 H 0.569796 0.673452 0.577976 0.165 Uiso 1 1 calc GR . . . .
H5MA H 0.596075 0.645816 0.625550 0.165 Uiso 1 1 calc GR . . . .
H6MA H 0.570179 0.710289 0.610316 0.165 Uiso 1 1 calc GR . . . .
F09V F 0.4114(7) 0.9771(6) 1.0529(6) 0.194(6) Uani 0.75 1 d . U P . .
C09W C 0.8680(6) 0.5262(6) 0.8248(4) 0.118(5) Uani 1 1 d . . . . .
H1AA H 0.866012 0.520531 0.795924 0.178 Uiso 1 1 calc GR . . . .
H7MA H 0.902734 0.497855 0.840064 0.178 Uiso 1 1 calc GR . . . .
H8MA H 0.875870 0.561769 0.821450 0.178 Uiso 1 1 calc GR . . . .
C09X C 0.0521(6) 0.5838(5) 0.5664(5) 0.109(4) Uani 1 1 d . . . . .
H2IA H 0.089093 0.552866 0.575974 0.130 Uiso 1 1 calc R . . . .
H9MA H 0.048940 0.589062 0.534636 0.130 Uiso 1 1 calc R . . . .
C09Y C 0.0105(6) 0.6155(5) 0.7914(5) 0.108(4) Uani 1 1 d . . . . .
H5DA H 0.030511 0.622993 0.761590 0.162 Uiso 1 1 calc GR . . . .
H0NA H -0.001910 0.581344 0.797469 0.162 Uiso 1 1 calc GR . . . .
H1NA H 0.040995 0.612565 0.812353 0.162 Uiso 1 1 calc GR . . . .
C09Z C -0.0123(7) 0.5722(5) 0.5932(5) 0.128(6) Uani 1 1 d . . . . .
H3IA H -0.017818 0.537722 0.589836 0.153 Uiso 1 1 calc R . . . .
H2NA H -0.009726 0.568951 0.624658 0.153 Uiso 1 1 calc R . . . .
C0A0 C 0.1064(6) 0.6511(6) 1.0539(5) 0.124(5) Uani 1 1 d . U . . .
H0AA H 0.101741 0.646878 1.085676 0.186 Uiso 0.700(19) 1 calc R . P D 1
H0AB H 0.074910 0.683649 1.039911 0.186 Uiso 0.700(19) 1 calc R . P D 1
H0AC H 0.099516 0.619269 1.047139 0.186 Uiso 0.700(19) 1 calc R . P D 1
H0AD H 0.064498 0.676083 1.057307 0.186 Uiso 0.300(19) 1 calc R . P D 2
H0AE H 0.100787 0.616576 1.051623 0.186 Uiso 0.300(19) 1 calc R . P D 2
H0AF H 0.130614 0.644896 1.079379 0.186 Uiso 0.300(19) 1 calc R . P D 2
C0A1 C 0.2846(6) 1.1393(6) 0.6452(5) 0.113(4) Uani 1 1 d . U . . .
H0AG H 0.290912 1.102258 0.641465 0.136 Uiso 1 1 calc R . . . .
H0AH H 0.291575 1.136123 0.676030 0.136 Uiso 1 1 calc R . . . .
C0A2 C 0.2935(10) 0.2607(8) 0.9425(7) 0.056(5) Uani 0.5 1 d . . P K 1
H8EA H 0.336135 0.234802 0.942172 0.068 Uiso 0.5 1 calc R . P K 1
H3NA H 0.266238 0.244202 0.966738 0.068 Uiso 0.5 1 calc R . P K 1
C0A3 C 0.0583(7) 0.4786(5) 0.7029(5) 0.108(4) Uani 1 1 d . . . . .
H0AS H 0.089801 0.445081 0.716564 0.130 Uiso 1 1 calc R . . . .
H0AT H 0.058869 0.479681 0.671518 0.130 Uiso 1 1 calc R . . . .
C0A4 C 0.8956(7) 0.3785(6) 0.7628(5) 0.131(5) Uani 1 1 d . U . . .
H0AP H 0.926214 0.378400 0.737216 0.197 Uiso 1 1 calc GR . . . .
H0AQ H 0.916808 0.354968 0.788940 0.197 Uiso 1 1 calc GR . . . .
H0AR H 0.879150 0.415507 0.766600 0.197 Uiso 1 1 calc GR . . . .
C0A5 C 0.5368(7) 0.8340(7) 0.4804(5) 0.139(6) Uani 1 1 d . . . . .
H0AU H 0.516469 0.844706 0.452675 0.208 Uiso 1 1 calc GR . . . .
H0AV H 0.578974 0.809098 0.477688 0.208 Uiso 1 1 calc GR . . . .
H0AW H 0.541593 0.866310 0.487695 0.208 Uiso 1 1 calc GR . . . .
C0A6 C 0.3179(8) 0.3491(6) 0.8637(5) 0.053(4) Uani 0.5 1 d D . P K 1
H9EA H 0.349153 0.361318 0.840270 0.064 Uiso 0.5 1 calc R . P K 1
H4NA H 0.276515 0.376668 0.859395 0.064 Uiso 0.5 1 calc R . P K 1
C0A7 C 0.5855(6) 0.7119(6) 0.4277(6) 0.140(6) Uani 1 1 d . . . . .
H0AX H 0.609651 0.713062 0.399285 0.210 Uiso 1 1 calc GR . . . .
H0AY H 0.611328 0.685000 0.450569 0.210 Uiso 1 1 calc GR . . . .
H5NA H 0.575230 0.747623 0.434097 0.210 Uiso 1 1 calc GR . . . .
C0A8 C 0.3903(6) 0.2983(6) 0.9130(5) 0.049(3) Uani 0.5 1 d D . P K 2
H0FA H 0.402997 0.291172 0.943165 0.058 Uiso 0.5 1 calc R . P K 2
H6NA H 0.427314 0.305106 0.892645 0.058 Uiso 0.5 1 calc R . P K 2
C0A9 C -0.1399(9) 0.8969(8) 1.0406(6) 0.083(5) Uani 0.649(17) 1 d . U P C 1
H0AI H -0.100430 0.869118 1.035528 0.100 Uiso 0.649(17) 1 calc R . P C 1
H0AJ H -0.132698 0.911680 1.064415 0.100 Uiso 0.649(17) 1 calc R . P C 1
C0AA C -0.2401(6) 0.9993(6) 0.8761(6) 0.140(6) Uani 1 1 d . . . . .
H4IA H -0.228616 1.022272 0.848049 0.210 Uiso 1 1 calc GR . . . .
H7NA H -0.240037 1.016479 0.899746 0.210 Uiso 1 1 calc GR . . . .
H8NA H -0.282840 0.994601 0.875392 0.210 Uiso 1 1 calc GR . . . .
C0AB C 0.0998(8) 0.7820(7) 1.0919(5) 0.138(6) Uani 1 1 d . U . . .
H0AK H 0.105865 0.771560 1.063709 0.165 Uiso 1 1 calc R . . . .
H0AL H 0.137116 0.794895 1.094545 0.165 Uiso 1 1 calc R . . . .
C0AD C -0.0427(9) 0.6616(7) 0.9620(6) 0.071(5) Uani 0.584(10) 1 d . . P B 2
H5GA H -0.013458 0.626332 0.974949 0.085 Uiso 0.584(10) 1 calc R . P B 2
H9NA H -0.043194 0.664674 0.930347 0.085 Uiso 0.584(10) 1 calc R . P B 2
C0AE C -0.0185(7) 0.7080(7) 0.9686(5) 0.057(4) Uani 0.584(10) 1 d . . P B 2
H6GA H -0.010637 0.700873 0.999862 0.069 Uiso 0.584(10) 1 calc R . P B 2
H0OA H 0.022772 0.708423 0.951356 0.069 Uiso 0.584(10) 1 calc R . P B 2
C0AF C -0.1577(7) 0.7186(7) 0.9698(6) 0.073(5) Uani 0.584(10) 1 d . . P B 2
H7GA H -0.200225 0.719024 0.985447 0.088 Uiso 0.584(10) 1 calc R . P B 2
H1OA H -0.162721 0.725342 0.938168 0.088 Uiso 0.584(10) 1 calc R . P B 2
C0AH C 0.2680(7) 0.3421(7) 0.9191(5) 0.051(4) Uani 0.5 1 d . . P K 2
H1FA H 0.238968 0.373442 0.900630 0.061 Uiso 0.5 1 calc R . P K 2
H2OA H 0.257887 0.344724 0.949868 0.061 Uiso 0.5 1 calc R . P K 2
C0AI C -0.0093(8) 0.4763(7) 0.7248(5) 0.151(7) Uani 1 1 d . . . . .
H0AZ H -0.020462 0.445106 0.719985 0.226 Uiso 1 1 calc GR . . . .
H3OA H -0.040560 0.509682 0.711970 0.226 Uiso 1 1 calc GR . . . .
H4OA H -0.009358 0.472644 0.756330 0.226 Uiso 1 1 calc DGR . . . .
C0AJ C -0.3125(6) 0.7121(7) 0.5286(5) 0.143(6) Uani 1 1 d . U . . .
H0A H -0.355482 0.733531 0.520502 0.214 Uiso 1 1 calc GR . . . .
H5OA H -0.306204 0.713994 0.558024 0.214 Uiso 1 1 calc GR . . . .
H6OA H -0.307593 0.674281 0.528368 0.214 Uiso 1 1 calc GR . . . .
C0AK C 0.3003(9) 0.3147(6) 0.9502(6) 0.058(4) Uani 0.5 1 d . . P K 1
H2FA H 0.324713 0.306800 0.976280 0.070 Uiso 0.5 1 calc R . P K 1
H7OA H 0.257576 0.338543 0.955292 0.070 Uiso 0.5 1 calc R . P K 1
F88 F 0.2101(7) 1.2873(7) 0.7597(6) 0.203(6) Uani 0.75 1 d D U P A 1
C0AQ C 0.3754(7) 0.2487(6) 0.9075(6) 0.054(4) Uani 0.5 1 d . . P K 2
H3FA H 0.411747 0.217252 0.917329 0.065 Uiso 0.5 1 calc R . P K 2
H8OA H 0.372591 0.252855 0.875927 0.065 Uiso 0.5 1 calc R . P K 2
C0AR C -0.1330(8) 0.7658(7) 0.9780(7) 0.084(6) Uani 0.584(10) 1 d . . P B 2
H8GA H -0.162499 0.801355 0.966030 0.101 Uiso 0.584(10) 1 calc R . P B 2
H9OA H -0.131578 0.761380 1.009768 0.101 Uiso 0.584(10) 1 calc R . P B 2
C0AT C 0.3365(7) 1.1664(8) 0.6139(6) 0.172(8) Uani 1 1 d . U . . .
H0AM H 0.332223 1.166987 0.583500 0.258 Uiso 1 1 calc GR . . . .
H0AN H 0.379444 1.145364 0.622383 0.258 Uiso 1 1 calc GR . . . .
H0AO H 0.329616 1.203614 0.616631 0.258 Uiso 1 1 calc GR . . . .
P6 P 0.4957(7) 0.5006(4) 0.5114(3) 0.105(4) Uani 0.5 1 d D U P L -1
C0AZ C -0.0656(8) 0.7395(9) 0.9330(6) 0.049(5) Uani 0.416(10) 1 d . . P B 1
H9GA H -0.037309 0.749019 0.906617 0.059 Uiso 0.416(10) 1 calc R . P B 1
H0PA H -0.108146 0.765273 0.928301 0.059 Uiso 0.416(10) 1 calc R . P B 1
C0B0 C 0.1808(7) 0.6632(7) 0.9865(6) 0.104(7) Uani 0.700(19) 1 d D . P D 1
H0BA H 0.149215 0.696718 0.972994 0.125 Uiso 0.700(19) 1 calc R . P D 1
H0BB H 0.169900 0.632280 0.980308 0.125 Uiso 0.700(19) 1 calc R . P D 1
C0B1 C 0.6216(11) 0.5359(8) 0.5755(7) 0.081(5) Uani 0.5 1 d . U P M 1
H0BH H 0.581797 0.533355 0.565615 0.097 Uiso 0.5 1 calc R . P M 1
H0BI H 0.610887 0.550182 0.602042 0.097 Uiso 0.5 1 calc R . P M 1
C0B2 C 0.1750(11) 0.6567(10) 1.0364(6) 0.127(8) Uani 0.700(19) 1 d D U P D 1
H0BC H 0.182528 0.688666 1.043244 0.152 Uiso 0.700(19) 1 calc R . P D 1
H0BD H 0.207227 0.624044 1.050500 0.152 Uiso 0.700(19) 1 calc R . P D 1
C0B5 C 0.0969(11) 0.7319(10) 1.1297(8) 0.228(11) Uani 1 1 d . U . . .
H0BE H 0.125528 0.699510 1.121952 0.342 Uiso 1 1 calc GR . . . .
H0BF H 0.053072 0.727950 1.134797 0.342 Uiso 1 1 calc GR . . . .
H0BG H 0.110216 0.736498 1.156318 0.342 Uiso 1 1 calc GR . . . .
C0B8 C -0.0863(9) 0.7351(8) 1.0143(6) 0.052(5) Uani 0.416(10) 1 d . . P B 1
H0BJ H -0.069650 0.740306 1.039846 0.062 Uiso 0.416(10) 1 calc R . P B 1
H0BK H -0.129096 0.760439 1.009624 0.062 Uiso 0.416(10) 1 calc R . P B 1
C5 C 0.4116(9) 1.0093(8) 0.5742(4) 0.157(7) Uani 1 1 d D U . . .
H5BC H 0.414907 1.044291 0.578071 0.188 Uiso 0.684(12) 1 calc R . P N 1
H5BD H 0.455188 0.989564 0.565640 0.188 Uiso 0.684(12) 1 calc R . P N 1
H5AA H 0.371421 1.026600 0.559259 0.188 Uiso 0.316(12) 1 calc R . P N -2
H5AB H 0.425008 1.039156 0.580429 0.188 Uiso 0.316(12) 1 calc R . P N -2
F17 F 0.3545(10) 0.9876(9) 0.9479(7) 0.259(9) Uani 0.75 1 d . U P . .
F89 F 0.1857(11) 1.2936(11) 0.6864(6) 0.317(13) Uani 0.75 1 d D . P A 1
C38 C -0.0913(10) 0.6751(8) 1.0234(6) 0.055(5) Uani 0.416(10) 1 d D . P B 1
H38A H -0.048944 0.649990 1.030396 0.066 Uiso 0.416(10) 1 calc R . P B 1
H38B H -0.121507 0.667783 1.049101 0.066 Uiso 0.416(10) 1 calc R . P B 1
F42 F 0.3937(12) 1.0382(8) 0.9869(7) 0.268(10) Uani 0.75 1 d . U P . .
F91 F 0.1986(10) 1.2054(6) 0.7622(7) 0.267(9) Uani 0.75 1 d D U P A 1
F92 F 0.1197(14) 1.2353(13) 0.7906(8) 0.372(15) Uani 0.75 1 d D U P A 1
F53 F 0.4516(8) 0.9578(8) 0.9870(7) 0.234(8) Uani 0.75 1 d . U P . .
F1 F 0.4198(9) 0.5117(17) 0.5097(10) 0.158(8) Uani 0.5 1 d D . P L -1
F3 F 0.4986(6) 0.5618(4) 0.4978(6) 0.098(4) Uani 0.5 1 d D U P L -1
C22 C -0.1963(12) 0.8681(11) 1.0567(9) 0.147(11) Uani 0.649(17) 1 d . U P C 1
H22A H -0.190072 0.838409 1.042429 0.221 Uiso 0.649(17) 1 calc GR . P C 1
H22B H -0.237088 0.894473 1.049097 0.221 Uiso 0.649(17) 1 calc GR . P C 1
H22C H -0.196530 0.853693 1.088489 0.221 Uiso 0.649(17) 1 calc GR . P C 1
F47 F 0.3349(10) 0.9069(8) 1.0336(7) 0.249(8) Uani 0.75 1 d . U P . .
C66 C 0.6550(15) 0.5739(11) 0.5382(9) 0.122(9) Uani 0.5 1 d . U P M 1
H66A H 0.666822 0.558450 0.512617 0.183 Uiso 0.5 1 calc GR . P M 1
H66B H 0.693519 0.576943 0.548849 0.183 Uiso 0.5 1 calc GR . P M 1
H66C H 0.625551 0.609891 0.530090 0.183 Uiso 0.5 1 calc GR . P M 1
F21 F 0.3099(8) 0.9984(10) 1.0174(7) 0.263(9) Uani 0.75 1 d . U P . .
F90 F 0.1103(11) 1.3392(7) 0.7212(8) 0.302(11) Uani 0.75 1 d D U P A 1
C1AA C -0.0721(10) 0.6825(10) 0.9374(9) 0.071(7) Uani 0.416(10) 1 d . . P B 1
H1AB H -0.029349 0.656833 0.937066 0.085 Uiso 0.416(10) 1 calc R . P B 1
H1AC H -0.094789 0.681948 0.912743 0.085 Uiso 0.416(10) 1 calc R . P B 1
C16 C 0.1243(10) 0.3610(9) 0.8440(7) 0.091(7) Uani 0.613(17) 1 d D U P J 1
H16A H 0.130484 0.360255 0.874482 0.109 Uiso 0.613(17) 1 calc R . P J 1
H16B H 0.133225 0.323516 0.840689 0.109 Uiso 0.613(17) 1 calc R . P J 1
C21 C 0.0543(13) 0.3966(11) 0.8294(9) 0.124(9) Uani 0.613(17) 1 d . U P J 1
H21A H 0.046526 0.434142 0.832323 0.149 Uiso 0.613(17) 1 calc R . P J 1
H21B H 0.049301 0.397635 0.798632 0.149 Uiso 0.613(17) 1 calc DR . P J 1
C34 C 0.0080(12) 0.3669(12) 0.8612(9) 0.135(10) Uani 0.613(17) 1 d . U P J 1
H34A H -0.032540 0.375354 0.847689 0.202 Uiso 0.613(17) 1 calc GR . P J 1
H34B H 0.000143 0.378842 0.888487 0.202 Uiso 0.613(17) 1 calc GR . P J 1
H34C H 0.027025 0.327692 0.867508 0.202 Uiso 0.613(17) 1 calc GR . P J 1
C4 C 0.3100(10) 0.2954(9) 0.8597(8) 0.084(6) Uani 0.5 1 d . . P K 1
H4A H 0.352360 0.268974 0.860485 0.101 Uiso 0.5 1 calc R . P K 1
H4B H 0.292853 0.300695 0.831190 0.101 Uiso 0.5 1 calc R . P K 1
C10 C 0.7490(10) 0.4617(12) 0.5986(9) 0.111(8) Uani 0.5 1 d D U P M 2
H10H H 0.747035 0.461209 0.630041 0.133 Uiso 0.5 1 calc R . P M 2
H10I H 0.770361 0.424299 0.596132 0.133 Uiso 0.5 1 calc R . P M 2
C13 C -0.1606(13) 0.9740(12) 0.9806(10) 0.058(7) Uani 0.351(17) 1 d . U P C 2
H13A H -0.171676 0.973807 0.951470 0.070 Uiso 0.351(17) 1 calc R . P C 2
H13B H -0.187403 1.007317 0.988673 0.070 Uiso 0.351(17) 1 calc R . P C 2
C96 C -0.1709(13) 0.9234(13) 1.0150(11) 0.061(7) Uani 0.351(17) 1 d . U P C 2
H96A H -0.161689 0.925100 1.044113 0.073 Uiso 0.351(17) 1 calc R . P C 2
H96B H -0.141208 0.890620 1.007737 0.073 Uiso 0.351(17) 1 calc R . P C 2
C100 C -0.2476(16) 0.9197(16) 1.0163(12) 0.097(11) Uani 0.351(17) 1 d . U P C 2
H10A H -0.266077 0.941335 0.988697 0.146 Uiso 0.351(17) 1 calc GR . P C 2
H10B H -0.272610 0.933732 1.040638 0.146 Uiso 0.351(17) 1 calc GR . P C 2
H10C H -0.248148 0.881843 1.020409 0.146 Uiso 0.351(17) 1 calc GR . P C 2
C9 C -0.0393(9) 0.7474(9) 0.9718(8) 0.042(5) Uani 0.416(10) 1 d . . P B 1
H9 H 0.004592 0.722904 0.976656 0.050 Uiso 0.416(10) 1 calc R . P B 1
C6 C 0.4394(7) 0.4576(7) 0.8026(5) 0.045(4) Uani 0.5 1 d . . P I 2
H6 H 0.436386 0.469118 0.771818 0.054 Uiso 0.5 1 calc R . P I 2
C7 C 0.5122(6) 0.4099(7) 0.8604(5) 0.039(3) Uani 0.5 1 d . . P I 1
H7 H 0.555816 0.392128 0.864979 0.047 Uiso 0.5 1 calc R . P I 1
C12 C 0.3857(6) 0.4585(7) 0.8531(7) 0.053(4) Uani 0.5 1 d . . P I 1
H12 H 0.341938 0.477389 0.851137 0.063 Uiso 0.5 1 calc R . P I 1
C14 C 0.4655(8) 0.3908(7) 0.8897(6) 0.045(4) Uani 0.5 1 d . . P I 1
H14 H 0.476558 0.360671 0.914001 0.054 Uiso 0.5 1 calc R . P I 1
C23 C 0.7962(19) 0.4983(16) 0.5739(14) 0.193(18) Uani 0.5 1 d D U P M 2
H23A H 0.783652 0.515648 0.543870 0.289 Uiso 0.5 1 calc GR . P M 2
H23B H 0.839982 0.475441 0.573118 0.289 Uiso 0.5 1 calc GR . P M 2
H23C H 0.793778 0.526137 0.589373 0.289 Uiso 0.5 1 calc GR . P M 2
C24 C 0.2554(14) 0.2867(11) 0.9144(8) 0.067(6) Uani 0.5 1 d . . P K 2
H24A H 0.250259 0.289658 0.883301 0.081 Uiso 0.5 1 calc R . P K 2
H24B H 0.215400 0.281254 0.931504 0.081 Uiso 0.5 1 calc R . P K 2
C32 C 0.3142(10) 0.2353(8) 0.9318(8) 0.067(5) Uani 0.5 1 d . . P K 2
H32A H 0.316281 0.228971 0.963751 0.080 Uiso 0.5 1 calc R . P K 2
H32B H 0.308621 0.202253 0.925643 0.080 Uiso 0.5 1 calc R . P K 2
F16 F 0.0951(12) 1.2542(12) 0.7177(9) 0.337(13) Uani 0.75 1 d . U P . .
C101 C 0.2124(9) 0.6363(8) 1.0052(6) 0.039(7) Uani 0.300(19) 1 d D . P D 2
H10D H 0.206639 0.602452 1.000553 0.046 Uiso 0.300(19) 1 calc R . P D 2
H10E H 0.234778 0.627763 1.032215 0.046 Uiso 0.300(19) 1 calc R . P D 2
C102 C 0.1479(13) 0.6791(14) 1.0067(13) 0.078(11) Uani 0.300(19) 1 d D U P D 2
H10F H 0.124530 0.685364 0.980489 0.094 Uiso 0.300(19) 1 calc R . P D 2
H10G H 0.154564 0.713880 1.008438 0.094 Uiso 0.300(19) 1 calc R . P D 2
N73 N -0.1416(12) 1.4860(10) 0.6098(10) 0.123(8) Uani 0.5 1 d . . P O 1
C107 C -0.1379(13) 1.4990(11) 0.5718(10) 0.093(7) Uani 0.5 1 d . U P O 1
F93 F 0.4714(13) 0.5281(11) 0.5520(7) 0.195(10) Uani 0.5 1 d D U P L -1
F94 F 0.5713(8) 0.4872(17) 0.5151(10) 0.158(8) Uani 0.5 1 d D U P L -1
F96 F 0.4990(9) 0.4465(7) 0.5486(7) 0.165(8) Uani 0.5 1 d D U P L -1
F95 F 0.522(2) 0.5088(16) 0.4609(6) 0.238(15) Uani 0.5 1 d D U P L -1
C106 C -0.1167(16) 1.5162(11) 0.5186(10) 0.140(12) Uani 0.5 1 d . . P O 1
H10J H -0.129894 1.493766 0.503492 0.210 Uiso 0.5 1 calc GR . P O 1
H10K H -0.070264 1.510633 0.514476 0.210 Uiso 0.5 1 calc GR . P O 1
H10L H -0.137548 1.554495 0.506640 0.210 Uiso 0.5 1 calc GR . P O 1
C111 C 0.079(3) 0.3334(15) 0.8528(12) 0.157(16) Uani 0.387(17) 1 d D U P J 2
H11K H 0.114850 0.303545 0.865864 0.188 Uiso 0.387(17) 1 calc R . P J 2
H11L H 0.040681 0.332648 0.873483 0.188 Uiso 0.387(17) 1 calc R . P J 2
C110 C 0.0959(17) 0.3898(13) 0.8450(14) 0.098(12) Uani 0.387(17) 1 d D . P J 2
H11M H 0.101962 0.395361 0.873554 0.118 Uiso 0.387(17) 1 calc R . P J 2
H11N H 0.059706 0.419366 0.831954 0.118 Uiso 0.387(17) 1 calc R . P J 2
C112 C 0.065(3) 0.325(2) 0.8083(14) 0.20(2) Uani 0.387(17) 1 d D U P J 2
H11O H 0.069237 0.357068 0.784810 0.299 Uiso 0.387(17) 1 calc GR . P J 2
H11P H 0.022163 0.320542 0.810280 0.299 Uiso 0.387(17) 1 calc GR . P J 2
H11Q H 0.096477 0.292966 0.802053 0.299 Uiso 0.387(17) 1 calc GR . P J 2
C114 C 0.3111(9) 1.0646(10) 0.5468(9) 0.158(12) Uani 0.684(12) 1 d D . P N 1
H11A H 0.295794 1.054228 0.577537 0.237 Uiso 0.684(12) 1 calc GR . P N 1
H11B H 0.278101 1.066833 0.527936 0.237 Uiso 0.684(12) 1 calc GR . P N 1
H11C H 0.320577 1.099985 0.540789 0.237 Uiso 0.684(12) 1 calc GR . P N 1
C113 C 0.3727(10) 1.0215(9) 0.5374(7) 0.119(7) Uani 0.684(12) 1 d D U P N 1
H11D H 0.362028 0.988462 0.535159 0.143 Uiso 0.684(12) 1 calc R . P N 1
H11E H 0.395659 1.035981 0.509703 0.143 Uiso 0.684(12) 1 calc R . P N 1
C115 C 0.461(2) 0.990(2) 0.5389(13) 0.141(19) Uani 0.316(12) 1 d D U P N -2
H11F H 0.459073 0.953762 0.537549 0.169 Uiso 0.316(12) 1 calc R . P N -2
H11G H 0.504424 0.987059 0.546840 0.169 Uiso 0.316(12) 1 calc R . P N -2
C116 C 0.449(2) 1.0301(19) 0.4928(15) 0.139(19) Uani 0.316(12) 1 d D U P N -2
H11H H 0.414943 1.023306 0.480010 0.209 Uiso 0.316(12) 1 calc GR . P N -2
H11I H 0.488484 1.024382 0.473665 0.209 Uiso 0.316(12) 1 calc GR . P N -2
H11J H 0.437016 1.067469 0.495842 0.209 Uiso 0.316(12) 1 calc GR . P N -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
P001 F005 1.572(4) . ?
P001 F012 1.580(5) . ?
P001 F013 1.605(5) . ?
P001 F016 1.574(5) . ?
P001 F01D 1.592(5) . ?
P001 F01F 1.574(6) . ?
P002 F006 1.576(5) . ?
P002 F01M 1.546(6) . ?
P002 F01N 1.561(6) . ?
P002 F03Y 1.551(6) . ?
P002 F063 1.556(7) . ?
P002 F07W 1.532(7) . ?
P003 F007 1.573(5) . ?
P003 F01H 1.562(6) . ?
P003 F01K 1.602(6) . ?
P003 F04A 1.535(6) . ?
P003 F06V 1.564(8) . ?
P003 F086 1.523(7) . ?
P004 F04Q 1.547(8) . ?
P004 F056 1.531(8) . ?
P004 F06Q 1.558(9) . ?
P004 F07T 1.464(9) . ?
P004 F083 1.524(8) . ?
P004 F084 1.650(10) . ?
O008 C02D 1.376(9) . ?
O008 C057 1.439(9) . ?
O009 C01W 1.366(9) . ?
O009 C05L 1.427(9) . ?
O00A C022 1.352(8) . ?
O00A C05Z 1.425(10) . ?
O00B C01Z 1.380(8) . ?
O00B C07K 1.436(10) . ?
O00D C037 1.427(8) . ?
O00D C05S 1.453(8) . ?
O00E C01R 1.383(8) . ?
O00E C05A 1.442(9) . ?
O00F C03C 1.410(8) . ?
O00F C04P 1.448(8) . ?
O00G C055 1.417(9) . ?
O00G C05D 1.447(8) . ?
O00H C029 1.369(9) . ?
O00H C070 1.441(10) . ?
O00I C02X 1.355(8) . ?
O00I C06Z 1.444(9) . ?
O00J C03N 1.444(8) . ?
O00J C04V 1.434(9) . ?
O00K C04E 1.413(9) . ?
O00K C05R 1.451(8) . ?
O00L C02O 1.369(9) . ?
O00L C07E 1.462(9) . ?
O00M C04Y 1.420(9) . ?
O00M C05T 1.427(9) . ?
O00N C02V 1.393(9) . ?
O00N C05P 1.453(8) . ?
O00O C02P 1.374(9) . ?
O00O C07O 1.462(12) . ?
O00P C053 1.434(9) . ?
O00P C066 1.438(9) . ?
O00Q C020 1.382(8) . ?
O00Q C06R 1.435(9) . ?
O00R C05K 1.431(9) . ?
O00R C06G 1.444(9) . ?
O00S C044 1.409(8) . ?
O00S C061 1.451(8) . ?
O00T C05M 1.449(8) . ?
O00T C05W 1.425(10) . ?
O00U C04Z 1.434(9) . ?
O00U C06I 1.419(8) . ?
O00V C04W 1.433(8) . ?
O00V C06E 1.426(8) . ?
O00W C02N 1.386(9) . ?
O00W C08B 1.437(9) . ?
O00X C049 1.371(9) . ?
O00X C07F 1.410(11) . ?
O00Y C040 1.356(10) . ?
O00Y C069 1.439(10) . ?
O00Z C02U 1.385(9) . ?
O00Z C068 1.449(8) . ?
O010 C02F 1.383(8) . ?
O010 C06B 1.440(10) . ?
O011 C04G 1.381(9) . ?
O011 C07N 1.450(10) . ?
N014 C01V 1.338(9) . ?
N014 C02Y 1.349(9) . ?
N014 C03K 1.475(9) . ?
O015 C052 1.371(11) . ?
O015 C076 1.404(11) . ?
O017 C04D 1.372(10) . ?
O017 C078 1.434(11) . ?
N018 C06N 1.464(9) . ?
N018 C07D 1.312(11) . ?
N018 C082 1.344(10) . ?
O019 C04J 1.377(10) . ?
O019 C07S 1.414(11) . ?
O01A C04U 1.379(9) . ?
O01A C06L 1.395(11) . ?
N01B C06Y 1.475(9) . ?
N01B C079 1.322(10) . ?
N01B C07X 1.355(12) . ?
O01C C05E 1.367(10) . ?
O01C C085 1.386(11) . ?
N01E C034 1.352(9) . ?
N01E C03B 1.348(10) . ?
N01E C05H 1.461(10) . ?
N01G C032 1.326(10) . ?
N01G C03F 1.356(9) . ?
N01G C05X 1.482(9) . ?
O01I C05F 1.372(9) . ?
O01I C080 1.420(11) . ?
N01J C07M 1.471(11) . ?
N01J C095 1.240(17) . ?
N01J C09R 1.579(17) . ?
N01J C12 1.171(18) . ?
N01J C14 1.407(18) . ?
P01L F09V 1.912(17) . ?
P01L F17 1.657(18) . ?
P01L F42 1.595(19) . ?
P01L F53 1.500(17) . ?
P01L F21 1.539(16) . ?
C01O C01P 1.400(10) . ?
C01O C01U 1.433(9) . ?
C01O C02L 1.432(10) . ?
C01P C01X 1.438(10) . ?
C01P C03G 1.435(9) . ?
C01Q C026 1.497(10) . ?
C01Q C027 1.382(9) . ?
C01Q C02J 1.374(10) . ?
C01R C01U 1.372(10) . ?
C01R C01W 1.435(10) . ?
C01S C028 1.480(10) . ?
C01S C074 1.376(9) . ?
C01S C07V 1.350(11) . ?
O01T C06P 1.364(10) . ?
O01T C09D 1.395(13) . ?
C01U C055 1.507(10) . ?
C01V H01V 0.9300 . ?
C01V C027 1.358(10) . ?
C01W C01X 1.362(9) . ?
C01X C044 1.508(9) . ?
C01Y C02G 1.414(10) . ?
C01Y C02T 1.436(10) . ?
C01Y C039 1.416(10) . ?
C01Z C02P 1.432(10) . ?
C01Z C02W 1.341(10) . ?
C020 C02M 1.389(10) . ?
C020 C02N 1.418(10) . ?
C021 C025 1.465(10) . ?
C021 C096 1.276(18) . ?
C021 C09N 1.386(15) . ?
C021 C6 1.442(16) . ?
C021 C7 1.422(16) . ?
C022 C024 1.394(10) . ?
C022 C03Q 1.420(9) . ?
C023 C035 1.418(11) . ?
C023 C04D 1.363(12) . ?
C023 C04W 1.517(10) . ?
C024 C02Q 1.420(10) . ?
C024 C037 1.507(9) . ?
C025 C02B 1.412(10) . ?
C025 C03H 1.384(9) . ?
C026 C07L 1.327(11) . ?
C026 C089 1.375(11) . ?
C027 H027 0.9300 . ?
C028 C02A 1.387(10) . ?
C028 C031 1.391(9) . ?
C029 C02F 1.433(10) . ?
C029 C039 1.358(10) . ?
C02A H02A 0.9300 . ?
C02A C03F 1.361(10) . ?
C02B H02B 0.9300 . ?
C02B C034 1.354(11) . ?
C02C C02E 1.406(10) . ?
C02C C02W 1.450(9) . ?
C02C C03P 1.409(10) . ?
C02D C02K 1.383(11) . ?
C02D C03W 1.419(10) . ?
C02E C03A 1.426(9) . ?
C02E C03Z 1.424(11) . ?
C02F C02I 1.360(10) . ?
C02G C02I 1.426(9) . ?
C02G C04C 1.445(10) . ?
C02H H02H 0.9300 . ?
C02H C04L 1.362(11) . ?
C02H C04O 1.421(11) . ?
C02I C05W 1.526(10) . ?
C02J H02J 0.9300 . ?
C02J C02Y 1.346(10) . ?
C02K C03N 1.486(10) . ?
C02K C03R 1.442(10) . ?
C02L H02L 0.9300 . ?
C02L C04I 1.369(10) . ?
C02M C04H 1.400(10) . ?
C02M C04V 1.543(10) . ?
C02N C03M 1.360(10) . ?
C02O C02V 1.410(11) . ?
C02O C043 1.387(10) . ?
C02P C03Z 1.376(10) . ?
C02Q C03S 1.428(10) . ?
C02Q C065 1.400(11) . ?
C02R C045 1.428(11) . ?
C02R C04O 1.440(10) . ?
C02R C05Q 1.414(11) . ?
P5 F88 1.750(12) . ?
P5 F89 1.746(14) . ?
P5 F91 1.741(13) . ?
P5 F92 1.746(15) . ?
P5 F90 1.722(14) . ?
P5 F16 1.60(2) . ?
C02T H02T 0.9300 . ?
C02T C04T 1.335(11) . ?
C02U C02X 1.434(10) . ?
C02U C05C 1.372(11) . ?
C02V C04B 1.370(11) . ?
C02W C04E 1.534(10) . ?
C02X C038 1.375(10) . ?
C02Y H02Y 0.9300 . ?
C02Z C035 1.419(10) . ?
C02Z C03O 1.419(11) . ?
C02Z C04F 1.436(10) . ?
C030 C03J 1.429(11) . ?
C030 C051 1.419(11) . ?
C030 C05V 1.411(11) . ?
C031 H031 0.9300 . ?
C031 C032 1.384(10) . ?
C032 H032 0.9300 . ?
C033 H033 0.9300 . ?
C033 C036 1.415(10) . ?
C033 C03W 1.363(10) . ?
C034 H034 0.9300 . ?
C035 C050 1.412(11) . ?
C036 C03I 1.408(10) . ?
C036 C03R 1.435(10) . ?
C037 H03F 0.9700 . ?
C037 H03G 0.9700 . ?
C038 C03V 1.419(11) . ?
C038 C05S 1.525(9) . ?
C039 C03C 1.491(9) . ?
C03A H03A 0.9300 . ?
C03A C05G 1.363(11) . ?
C03B H03J 0.9300 . ?
C03B C03H 1.360(10) . ?
C03C H03D 0.9700 . ?
C03C H03E 0.9700 . ?
C03D C04K 1.401(12) . ?
C03D C04R 1.432(11) . ?
C03D C05B 1.427(12) . ?
C03E H03H 0.9300 . ?
C03E C03Q 1.372(10) . ?
C03E C03S 1.393(10) . ?
C03F H03M 0.9300 . ?
C03G H03I 0.9300 . ?
C03G C03T 1.370(11) . ?
C03H H03K 0.9300 . ?
C03I C05E 1.405(12) . ?
C03I C066 1.501(11) . ?
C03J C049 1.398(11) . ?
C03J C04Z 1.494(10) . ?
C03K H03N 0.9700 . ?
C03K H03R 0.9700 . ?
C03K C060 1.534(10) . ?
C03L H03L 0.9300 . ?
C03L C041 1.372(10) . ?
C03L C051 1.389(11) . ?
C03M C03X 1.427(11) . ?
C03M C06E 1.502(10) . ?
C03N H03B 0.9700 . ?
C03N H03C 0.9700 . ?
C03O H03O 0.9300 . ?
C03O C048 1.370(11) . ?
C03P H03P 0.9300 . ?
C03P C05N 1.376(10) . ?
C03Q H03Q 0.9300 . ?
C03R C059 1.408(11) . ?
C03S C047 1.429(10) . ?
C03T H03T 0.9300 . ?
C03T C04I 1.404(11) . ?
C03U C04J 1.374(11) . ?
C03U C04O 1.430(11) . ?
C03U C05K 1.487(10) . ?
C03V C046 1.418(10) . ?
C03V C06J 1.414(11) . ?
C03W H03W 0.9300 . ?
C03X C04H 1.432(10) . ?
C03X C06A 1.404(11) . ?
C03Z C053 1.518(10) . ?
C040 C045 1.391(11) . ?
C040 C04L 1.414(10) . ?
C041 H041 0.9300 . ?
C041 C049 1.411(10) . ?
C042 C043 1.440(11) . ?
C042 C054 1.427(12) . ?
C042 C05Y 1.417(11) . ?
C043 C06I 1.524(10) . ?
C044 H04M 0.9700 . ?
C044 H04N 0.9700 . ?
C045 C04P 1.476(10) . ?
C046 C04M 1.438(11) . ?
C046 C05C 1.435(11) . ?
C047 C05D 1.506(11) . ?
C047 C05F 1.372(11) . ?
C048 H048 0.9300 . ?
C048 C04D 1.404(11) . ?
C04B C054 1.420(11) . ?
C04B C06G 1.502(11) . ?
C04C H04G 0.9300 . ?
C04C C058 1.363(10) . ?
C04E H04A 0.9700 . ?
C04E H04B 0.9700 . ?
C04F C04U 1.366(11) . ?
C04F C05R 1.480(11) . ?
C04G C04N 1.354(11) . ?
C04G C04X 1.424(11) . ?
C04H C04S 1.423(10) . ?
C04I H04O 0.9300 . ?
C04J C062 1.428(11) . ?
C04K H04P 0.9300 . ?
C04K C04X 1.394(12) . ?
C04L H04L 0.9300 . ?
C04M H04Q 0.9300 . ?
C04M C06U 1.376(12) . ?
C04N C04R 1.434(12) . ?
C04N C05T 1.498(11) . ?
C04P H04H 0.9700 . ?
C04P H04I 0.9700 . ?
C04R C05I 1.400(12) . ?
C04S H04S 0.9300 . ?
C04S C05J 1.376(11) . ?
C04T H04T 0.9300 . ?
C04T C058 1.410(12) . ?
C04U C06D 1.417(11) . ?
C04V H04C 0.9700 . ?
C04V H04D 0.9700 . ?
C04W H04E 0.9700 . ?
C04W H04F 0.9700 . ?
C04X H04X 0.9300 . ?
C04Y H04R 0.9700 . ?
C04Y H04U 0.9700 . ?
C04Y C05C 1.518(10) . ?
C04Z H04J 0.9700 . ?
C04Z H04K 0.9700 . ?
C050 H050 0.9300 . ?
C050 C06D 1.359(12) . ?
C051 C05O 1.430(11) . ?
C052 C05B 1.367(12) . ?
C052 C06M 1.422(12) . ?
C053 H05A 0.9700 . ?
C053 H05B 0.9700 . ?
C054 C06F 1.427(11) . ?
C055 H05U 0.9700 . ?
C055 H05W 0.9700 . ?
C057 H05C 0.9700 . ?
C057 H05D 0.9700 . ?
C057 C05U 1.522(11) . ?
C058 H058 0.9300 . ?
C059 H059 0.9300 . ?
C059 C064 1.370(12) . ?
C05A H05X 0.9700 . ?
C05A H05Z 0.9700 . ?
C05A C06K 1.482(11) . ?
C05B C061 1.504(11) . ?
C05D H05 0.9700 . ?
C05D H 0.9700 . ?
C05E C064 1.395(12) . ?
C05F C06C 1.407(12) . ?
C05G H05G 0.9300 . ?
C05G C05N 1.406(11) . ?
C05H H6DA 0.9700 . ?
C05H HA 0.9700 . ?
C05H C06O 1.503(11) . ?
C05I H2AA 0.9300 . ?
C05I C06M 1.388(12) . ?
C05J H05J 0.9300 . ?
C05J C06S 1.396(13) . ?
C05K H05K 0.9700 . ?
C05K H05L 0.9700 . ?
C05L H3AA 0.9700 . ?
C05L HB 0.9700 . ?
C05L C07Z 1.507(11) . ?
C05M H05M 0.9700 . ?
C05M H05O 0.9700 . ?
C05M C05O 1.500(12) . ?
C05N H05N 0.9300 . ?
C05O C06P 1.378(13) . ?
C05P H05P 0.9700 . ?
C05P H05Q 0.9700 . ?
C05P C07R 1.502(11) . ?
C05Q H05R 0.9300 . ?
C05Q C062 1.356(12) . ?
C05R H05E 0.9700 . ?
C05R H05F 0.9700 . ?
C05S H4AA 0.9700 . ?
C05S HC 0.9700 . ?
C05T H6AA 0.9700 . ?
C05T HD 0.9700 . ?
C05U H05H 0.9700 . ?
C05U H05I 0.9700 . ?
C05U C07I 1.492(11) . ?
C05V H05V 0.9300 . ?
C05V C077 1.373(12) . ?
C05W H05S 0.9700 . ?
C05W H05T 0.9700 . ?
C05X HE 0.9700 . ?
C05X HF 0.9700 . ?
C05X H4FA 0.9700 . ?
C05X HG 0.9700 . ?
C05X C09K 1.530(16) . ?
C05X C9 1.54(2) . ?
C05Y H05Y 0.9300 . ?
C05Y C07B 1.357(13) . ?
C05Z H7AA 0.9700 . ?
C05Z HH 0.9700 . ?
C05Z C08Q 1.518(12) . ?
C060 H060 0.9800 . ?
C060 C06H 1.514(10) . ?
C060 C07H 1.492(11) . ?
C061 H06W 0.9700 . ?
C061 H06Y 0.9700 . ?
C062 H062 0.9300 . ?
C064 H064 0.9300 . ?
C065 H065 0.9300 . ?
C065 C06C 1.371(12) . ?
C066 H06A 0.9700 . ?
C066 H06B 0.9700 . ?
C067 H067 0.9800 . ?
C067 C06N 1.518(11) . ?
C067 C08J 1.461(13) . ?
C067 C093 1.539(11) . ?
C068 H06Z 0.9700 . ?
C068 HI 0.9700 . ?
C068 C07Y 1.513(11) . ?
C069 H06M 0.9700 . ?
C069 H06N 0.9700 . ?
C069 C071 1.485(11) . ?
C06A H06C 0.9300 . ?
C06A C06S 1.375(13) . ?
C06B H06O 0.9700 . ?
C06B H06P 0.9700 . ?
C06B C075 1.475(11) . ?
C06C H06 0.9300 . ?
C06D H06D 0.9300 . ?
C06E H06E 0.9700 . ?
C06E H06F 0.9700 . ?
C06F H06Q 0.9300 . ?
C06F C06X 1.371(12) . ?
C06G H06R 0.9700 . ?
C06G H06T 0.9700 . ?
C06H H0HA 0.9700 . ?
C06H HJ 0.9700 . ?
C06H C07Q 1.519(12) . ?
C06I H06U 0.9700 . ?
C06I H06V 0.9700 . ?
C06J H8AA 0.9300 . ?
C06J C06T 1.368(12) . ?
C06K H9AA 0.9700 . ?
C06K HK 0.9700 . ?
C06K C07A 1.508(12) . ?
C06L H06G 0.9700 . ?
C06L H06H 0.9700 . ?
C06L C087 1.519(13) . ?
C06M H1BA 0.9300 . ?
C06N H5FA 0.9700 . ?
C06N HL 0.9700 . ?
C06O H7DA 0.9800 . ?
C06O C08U 1.537(13) . ?
C06O C08V 1.468(13) . ?
C06P C077 1.427(13) . ?
C06R H06I 0.9700 . ?
C06R H06J 0.9700 . ?
C06R H06K 0.9700 . ?
C06R H06L 0.9700 . ?
C06R C09Q 1.532(18) . ?
C06R C13 1.42(3) . ?
C06S H06S 0.9300 . ?
C06T H2BA 0.9300 . ?
C06T C06U 1.391(13) . ?
C06U H3BA 0.9300 . ?
C06W H4BA 0.9700 . ?
C06W HM 0.9700 . ?
C06W C06Z 1.491(11) . ?
C06W C073 1.539(12) . ?
C06X H06X 0.9300 . ?
C06X C07B 1.349(14) . ?
C06Y H1HA 0.9700 . ?
C06Y HN 0.9700 . ?
C06Y C07J 1.547(12) . ?
C06Z H5BA 0.9700 . ?
C06Z HO 0.9700 . ?
C070 H07M 0.9700 . ?
C070 H07N 0.9700 . ?
C070 C08G 1.519(12) . ?
C071 H07O 0.9700 . ?
C071 H07P 0.9700 . ?
C071 C07P 1.558(13) . ?
N072 C07G 1.124(14) . ?
C073 H6BA 0.9700 . ?
C073 HP 0.9700 . ?
C073 C090 1.532(12) . ?
C074 H074 0.9300 . ?
C074 C07D 1.354(12) . ?
C075 H07Q 0.9700 . ?
C075 H07R 0.9700 . ?
C075 C08C 1.521(13) . ?
C076 H7BA 0.9700 . ?
C076 HQ 0.9700 . ?
C076 C08P 1.484(14) . ?
C077 H077 0.9300 . ?
C078 H07A 0.9700 . ?
C078 H07B 0.9700 . ?
C078 H07C 0.9700 . ?
C078 H07D 0.9700 . ?
C078 C0B0 1.520(12) . ?
C078 C101 1.519(13) . ?
C079 H079 0.9300 . ?
C079 C07L 1.377(12) . ?
C07A H8BA 0.9700 . ?
C07A HR 0.9700 . ?
C07A C094 1.501(13) . ?
C07B H07S 0.9300 . ?
C07C H07E 0.9700 . ?
C07C H07F 0.9700 . ?
C07C C07K 1.475(11) . ?
C07C C08R 1.516(14) . ?
C07D H6FA 0.9300 . ?
C07E H07T 0.9700 . ?
C07E H07U 0.9700 . ?
C07E C08K 1.475(13) . ?
C07F H07V 0.9700 . ?
C07F H07W 0.9700 . ?
C07F C08N 1.521(12) . ?
C07G C0AA 1.494(17) . ?
C07H H2HA 0.9700 . ?
C07H HS 0.9700 . ?
C07H C07U 1.537(12) . ?
C07I H07G 0.9700 . ?
C07I H07H 0.9700 . ?
C07I C08F 1.515(12) . ?
C07J H3HA 0.9800 . ?
C07J C092 1.523(12) . ?
C07J C09F 1.470(14) . ?
C07K H07I 0.9700 . ?
C07K H07J 0.9700 . ?
C07L H4HA 0.9300 . ?
C07M H8DA 0.9700 . ?
C07M HT 0.9700 . ?
C07M C081 1.514(12) . ?
C07N H9BA 0.9700 . ?
C07N HU 0.9700 . ?
C07N C08H 1.514(13) . ?
C07O H07K 0.9700 . ?
C07O H07L 0.9700 . ?
C07O C5 1.509(9) . ?
C07P H07X 0.9700 . ?
C07P H07Y 0.9700 . ?
C07P C09J 1.499(12) . ?
C07Q H5HA 0.9700 . ?
C07Q HV 0.9700 . ?
C07Q C088 1.546(12) . ?
C07R H07Z 0.9700 . ?
C07R HW 0.9700 . ?
C07R C099 1.556(14) . ?
C07S H07 0.9700 . ?
C07S HX 0.9700 . ?
C07S C09B 1.564(14) . ?
C07U H6HA 0.9700 . ?
C07U HY 0.9700 . ?
C07U C088 1.490(13) . ?
C07V H7FA 0.9300 . ?
C07V C082 1.382(12) . ?
C07X H7HA 0.9300 . ?
C07X C089 1.362(12) . ?
C07Y H0CA 0.9700 . ?
C07Y HZ 0.9700 . ?
C07Y C08W 1.544(14) . ?
C07Z H1CA 0.9700 . ?
C07Z H5IA 0.9700 . ?
C07Z C08O 1.541(12) . ?
C080 H2CA 0.9700 . ?
C080 H6IA 0.9700 . ?
C080 C08D 1.482(13) . ?
C081 H081 0.9800 . ?
C081 H9DA 0.9800 . ?
C081 C0A6 1.398(14) . ?
C081 C0A8 1.384(13) . ?
C081 C0AH 1.545(15) . ?
C081 C0AK 1.658(18) . ?
C082 H082 0.9300 . ?
C085 H08A 0.9700 . ?
C085 H08B 0.9700 . ?
C085 C091 1.473(13) . ?
C087 H08C 0.9700 . ?
C087 H08D 0.9700 . ?
C087 C08Y 1.462(14) . ?
C088 H8HA 0.9700 . ?
C088 H7IA 0.9700 . ?
C089 H089 0.9300 . ?
C08A H8IA 0.9700 . ?
C08A H9IA 0.9700 . ?
C08A H8FA 0.9700 . ?
C08A H0JA 0.9700 . ?
C08A C0AD 1.577(18) . ?
C08A C0AF 1.455(18) . ?
C08A C38 1.464(15) . ?
C08A C1AA 1.64(3) . ?
C08B H08E 0.9700 . ?
C08B H08F 0.9700 . ?
C08B C08L 1.493(13) . ?
C08C H08P 0.9700 . ?
C08C H08Q 0.9700 . ?
C08C C09G 1.504(14) . ?
C08D H3CA 0.9700 . ?
C08D H1JA 0.9700 . ?
C08D C09P 1.421(12) . ?
C08E H0EA 0.9700 . ?
C08E H2JA 0.9700 . ?
C08E C097 1.552(15) . ?
C08E C09I 1.492(15) . ?
C08F H08G 0.9600 . ?
C08F H08H 0.9600 . ?
C08F H08I 0.9600 . ?
C08G H08R 0.9700 . ?
C08G H08S 0.9700 . ?
C08G C08I 1.555(11) . ?
C08H H4CA 0.9700 . ?
C08H H3JA 0.9700 . ?
C08H C08T 1.463(14) . ?
C08I H08T 0.9700 . ?
C08I H08U 0.9700 . ?
C08I C08Z 1.457(13) . ?
C08J H9FA 0.9700 . ?
C08J H4JA 0.9700 . ?
C08J C09L 1.548(14) . ?
C08K H08V 0.9700 . ?
C08K H08W 0.9700 . ?
C08K H08X 0.9700 . ?
C08K H08Y 0.9700 . ?
C08K C0B1 1.67(2) . ?
C08K C10 1.609(17) . ?
C08L H08J 0.9700 . ?
C08L H08K 0.9700 . ?
C08L C0AB 1.667(18) . ?
C08N H08Z 0.9700 . ?
C08N H5JA 0.9700 . ?
C08N C09E 1.493(15) . ?
C08O H5CA 0.9700 . ?
C08O H6JA 0.9700 . ?
C08O C09Y 1.458(15) . ?
C08P H6CA 0.9700 . ?
C08P H7JA 0.9700 . ?
C08P C0A3 1.495(15) . ?
C08Q H7CA 0.9700 . ?
C08Q H8JA 0.9700 . ?
C08Q C08X 1.497(13) . ?
C08R H08L 0.9700 . ?
C08R H08M 0.9700 . ?
C08R C09H 1.505(12) . ?
C08S H8CA 0.9600 . ?
C08S H9JA 0.9600 . ?
C08S H0KA 0.9600 . ?
C08S C08X 1.483(15) . ?
C08T H9CA 0.9700 . ?
C08T H1KA 0.9700 . ?
C08T C0A5 1.556(16) . ?
C08U H1EA 0.9700 . ?
C08U H2KA 0.9700 . ?
C08U C09I 1.554(15) . ?
C08V H2EA 0.9700 . ?
C08V H3KA 0.9700 . ?
C08V C097 1.550(15) . ?
C08W H0DA 0.9700 . ?
C08W H4KA 0.9700 . ?
C08W C0A7 1.445(15) . ?
C08X H1DA 0.9700 . ?
C08X H5KA 0.9700 . ?
C08Y H08N 0.9700 . ?
C08Y H08O 0.9700 . ?
C08Y C09T 1.508(15) . ?
C08Z H08 0.9600 . ?
C08Z H6KA 0.9600 . ?
C08Z H7KA 0.9600 . ?
C090 H2DA 0.9600 . ?
C090 H8KA 0.9600 . ?
C090 H9KA 0.9600 . ?
C091 H09A 0.9700 . ?
C091 H09B 0.9700 . ?
C091 C0A1 1.370(15) . ?
C092 H9HA 0.9700 . ?
C092 H0LA 0.9700 . ?
C092 C098 1.633(16) . ?
C093 H0GA 0.9700 . ?
C093 H1LA 0.9700 . ?
C093 C09C 1.599(16) . ?
C094 H3DA 0.9600 . ?
C094 H2LA 0.9600 . ?
C094 H3LA 0.9600 . ?
C095 H095 0.9300 . ?
C095 C096 1.34(2) . ?
C096 H096 0.9300 . ?
C097 H3EA 0.9700 . ?
C097 H4LA 0.9700 . ?
C098 H0IA 0.9700 . ?
C098 H5LA 0.9700 . ?
C098 C09Z 1.406(16) . ?
C099 H09K 0.9700 . ?
C099 H09L 0.9700 . ?
C099 C0A4 1.458(15) . ?
C09A H1GA 0.9700 . ?
C09A H6LA 0.9700 . ?
C09A C09C 1.461(16) . ?
C09A C09L 1.572(14) . ?
C09B H09M 0.9700 . ?
C09B H09N 0.9700 . ?
C09B C09M 1.439(15) . ?
C09C H2GA 0.9700 . ?
C09C H7LA 0.9700 . ?
C09D H09O 0.9700 . ?
C09D H09P 0.9700 . ?
C09D H09Q 0.9700 . ?
C09D H09R 0.9700 . ?
C09D C16 1.455(15) . ?
C09D C110 1.66(4) . ?
C09E H09S 0.9700 . ?
C09E H09T 0.9700 . ?
C09E C09U 1.523(14) . ?
C09F H1IA 0.9700 . ?
C09F H8LA 0.9700 . ?
C09F C09X 1.551(15) . ?
C09G H09U 0.9600 . ?
C09G H09V 0.9600 . ?
C09G H09W 0.9600 . ?
C09H H09C 0.9600 . ?
C09H H09D 0.9600 . ?
C09H H09E 0.9600 . ?
C09I H4EA 0.9700 . ?
C09I H9LA 0.9700 . ?
C09J H09X 0.9600 . ?
C09J H09Y 0.9600 . ?
C09J H0MA 0.9600 . ?
C09K H3GA 0.9800 . ?
C09K C0AE 1.50(2) . ?
C09K C0AR 1.52(2) . ?
C09L H4GA 0.9700 . ?
C09L H1MA 0.9700 . ?
C09M H09Z 0.9700 . ?
C09M H2MA 0.9700 . ?
C09M C09W 1.541(16) . ?
C09N H5EA 0.9300 . ?
C09N C12 1.35(2) . ?
C09P H4DA 0.9700 . ?
C09P H3MA 0.9700 . ?
C09P C0AJ 1.552(15) . ?
C09Q H09F 0.9700 . ?
C09Q H09G 0.9700 . ?
C09Q C0A9 1.57(2) . ?
C09R H6EA 0.9300 . ?
C09R C6 1.34(2) . ?
C09S H7EA 0.9700 . ?
C09S H4MA 0.9700 . ?
C09S C0A2 1.53(3) . ?
C09S C4 1.56(3) . ?
C09T H09H 0.9600 . ?
C09T H09I 0.9600 . ?
C09T H09J 0.9600 . ?
C09U H09 0.9600 . ?
C09U H5MA 0.9600 . ?
C09U H6MA 0.9600 . ?
C09W H1AA 0.9600 . ?
C09W H7MA 0.9600 . ?
C09W H8MA 0.9600 . ?
C09X H2IA 0.9700 . ?
C09X H9MA 0.9700 . ?
C09X C09Z 1.573(17) . ?
C09Y H5DA 0.9600 . ?
C09Y H0NA 0.9600 . ?
C09Y H1NA 0.9600 . ?
C09Z H3IA 0.9700 . ?
C09Z H2NA 0.9700 . ?
C0A0 H0AA 0.9600 . ?
C0A0 H0AB 0.9600 . ?
C0A0 H0AC 0.9600 . ?
C0A0 H0AD 0.9600 . ?
C0A0 H0AE 0.9600 . ?
C0A0 H0AF 0.9600 . ?
C0A0 C0B2 1.53(2) . ?
C0A0 C102 1.70(4) . ?
C0A1 H0AG 0.9700 . ?
C0A1 H0AH 0.9700 . ?
C0A1 C0AT 1.566(16) . ?
C0A2 H8EA 0.9700 . ?
C0A2 H3NA 0.9700 . ?
C0A2 C0AK 1.53(2) . ?
C0A3 H0AS 0.9700 . ?
C0A3 H0AT 0.9700 . ?
C0A3 C0AI 1.522(17) . ?
C0A4 H0AP 0.9600 . ?
C0A4 H0AQ 0.9600 . ?
C0A4 H0AR 0.9600 . ?
C0A5 H0AU 0.9600 . ?
C0A5 H0AV 0.9600 . ?
C0A5 H0AW 0.9600 . ?
C0A6 H9EA 0.9700 . ?
C0A6 H4NA 0.9700 . ?
C0A6 C4 1.49(2) . ?
C0A7 H0AX 0.9600 . ?
C0A7 H0AY 0.9600 . ?
C0A7 H5NA 0.9600 . ?
C0A8 H0FA 0.9700 . ?
C0A8 H6NA 0.9700 . ?
C0A8 C0AQ 1.47(2) . ?
C0A9 H0AI 0.9700 . ?
C0A9 H0AJ 0.9700 . ?
C0A9 C22 1.55(2) . ?
C0AA H4IA 0.9600 . ?
C0AA H7NA 0.9600 . ?
C0AA H8NA 0.9600 . ?
C0AB H0AK 0.9700 . ?
C0AB H0AL 0.9700 . ?
C0AB C0B5 1.51(2) . ?
C0AD H5GA 0.9700 . ?
C0AD H9NA 0.9700 . ?
C0AD C0AE 1.51(2) . ?
C0AE H6GA 0.9700 . ?
C0AE H0OA 0.9700 . ?
C0AF H7GA 0.9700 . ?
C0AF H1OA 0.9700 . ?
C0AF C0AR 1.55(2) . ?
C0AH H1FA 0.9700 . ?
C0AH H2OA 0.9700 . ?
C0AH C24 1.58(3) . ?
C0AI H0AZ 0.9600 . ?
C0AI H3OA 0.9600 . ?
C0AI H4OA 0.9600 . ?
C0AJ H0A 0.9600 . ?
C0AJ H5OA 0.9600 . ?
C0AJ H6OA 0.9600 . ?
C0AK H2FA 0.9700 . ?
C0AK H7OA 0.9700 . ?
C0AQ H3FA 0.9700 . ?
C0AQ H8OA 0.9700 . ?
C0AQ C32 1.50(2) . ?
C0AR H8GA 0.9700 . ?
C0AR H9OA 0.9700 . ?
C0AT H0AM 0.9600 . ?
C0AT H0AN 0.9600 . ?
C0AT H0AO 0.9600 . ?
P6 F1 1.575(9) . ?
P6 F3 1.546(9) . ?
P6 F93 1.576(10) . ?
P6 F94 1.572(9) . ?
P6 F96 1.554(9) . ?
P6 F95 1.572(9) . ?
C0AZ H9GA 0.9700 . ?
C0AZ H0PA 0.9700 . ?
C0AZ C1AA 1.50(3) . ?
C0AZ C9 1.48(3) . ?
C0B0 H0BA 0.9700 . ?
C0B0 H0BB 0.9700 . ?
C0B0 C0B2 1.508(13) . ?
C0B1 H0BH 0.9700 . ?
C0B1 H0BI 0.9700 . ?
C0B1 C66 1.54(3) . ?
C0B2 H0BC 0.9700 . ?
C0B2 H0BD 0.9700 . ?
C0B5 H0BE 0.9600 . ?
C0B5 H0BF 0.9600 . ?
C0B5 H0BG 0.9600 . ?
C0B8 H0BJ 0.9700 . ?
C0B8 H0BK 0.9700 . ?
C0B8 C38 1.54(2) . ?
C0B8 C9 1.57(3) . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 C113 1.425(16) . ?
C5 C115 1.503(19) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
F3 F93 1.78(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C1AA H1AB 0.9700 . ?
C1AA H1AC 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C21 1.58(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C34 1.52(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C10 H10H 0.9700 . ?
C10 H10I 0.9700 . ?
C10 C23 1.565(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C96 1.50(4) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C100 1.67(4) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C9 H9 0.9800 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C14 1.37(2) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C32 1.59(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C101 H10D 0.9700 . ?
C101 H10E 0.9700 . ?
C101 C102 1.513(13) . ?
C102 H10F 0.9700 . ?
C102 H10G 0.9700 . ?
N73 C107 1.14(3) . ?
C107 C106 1.63(4) . ?
C106 H10J 0.9600 . ?
C106 H10K 0.9600 . ?
C106 H10L 0.9600 . ?
C111 H11K 0.9700 . ?
C111 H11L 0.9700 . ?
C111 C110 1.556(19) . ?
C111 C112 1.534(19) . ?
C110 H11M 0.9700 . ?
C110 H11N 0.9700 . ?
C112 H11O 0.9600 . ?
C112 H11P 0.9600 . ?
C112 H11Q 0.9600 . ?
C114 H11A 0.9600 . ?
C114 H11B 0.9600 . ?
C114 H11C 0.9600 . ?
C114 C113 1.523(17) . ?
C113 H11D 0.9700 . ?
C113 H11E 0.9700 . ?
C115 H11F 0.9700 . ?
C115 H11G 0.9700 . ?
C115 C116 1.53(2) . ?
C116 H11H 0.9600 . ?
C116 H11I 0.9600 . ?
C116 H11J 0.9600 . ?

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
F005 P001 F012 91.4(3) . . ?
F005 P001 F013 89.9(3) . . ?
F005 P001 F016 179.0(3) . . ?
F005 P001 F01D 89.5(3) . . ?
F005 P001 F01F 89.5(3) . . ?
F012 P001 F013 88.2(3) . . ?
F012 P001 F01D 177.8(4) . . ?
F016 P001 F012 89.7(3) . . ?
F016 P001 F013 90.1(4) . . ?
F016 P001 F01D 89.5(3) . . ?
F016 P001 F01F 90.5(4) . . ?
F01D P001 F013 89.8(3) . . ?
F01F P001 F012 92.2(4) . . ?
F01F P001 F013 179.4(4) . . ?
F01F P001 F01D 89.9(4) . . ?
F01M P002 F006 90.8(3) . . ?
F01M P002 F01N 89.2(4) . . ?
F01M P002 F03Y 90.3(5) . . ?
F01M P002 F063 178.9(5) . . ?
F01N P002 F006 179.6(4) . . ?
F03Y P002 F006 89.5(4) . . ?
F03Y P002 F01N 90.1(4) . . ?
F03Y P002 F063 88.7(5) . . ?
F063 P002 F006 89.3(3) . . ?
F063 P002 F01N 90.7(4) . . ?
F07W P002 F006 91.6(5) . . ?
F07W P002 F01M 87.9(6) . . ?
F07W P002 F01N 88.8(5) . . ?
F07W P002 F03Y 177.9(6) . . ?
F07W P002 F063 93.1(6) . . ?
F007 P003 F01K 177.8(4) . . ?
F01H P003 F007 91.3(3) . . ?
F01H P003 F01K 88.0(3) . . ?
F01H P003 F06V 85.9(5) . . ?
F04A P003 F007 90.7(3) . . ?
F04A P003 F01H 177.0(5) . . ?
F04A P003 F01K 89.9(4) . . ?
F04A P003 F06V 91.7(5) . . ?
F06V P003 F007 91.6(4) . . ?
F06V P003 F01K 86.3(5) . . ?
F086 P003 F007 91.5(4) . . ?
F086 P003 F01H 90.9(5) . . ?
F086 P003 F01K 90.6(5) . . ?
F086 P003 F04A 91.3(6) . . ?
F086 P003 F06V 175.7(6) . . ?
F04Q P004 F06Q 175.1(7) . . ?
F04Q P004 F084 91.6(6) . . ?
F056 P004 F04Q 87.3(5) . . ?
F056 P004 F06Q 94.9(6) . . ?
F056 P004 F084 81.2(6) . . ?
F06Q P004 F084 84.4(6) . . ?
F07T P004 F04Q 95.5(6) . . ?
F07T P004 F056 93.1(6) . . ?
F07T P004 F06Q 88.7(6) . . ?
F07T P004 F083 93.1(7) . . ?
F07T P004 F084 170.6(7) . . ?
F083 P004 F04Q 90.3(5) . . ?
F083 P004 F056 173.5(7) . . ?
F083 P004 F06Q 87.0(6) . . ?
F083 P004 F084 92.9(7) . . ?
C02D O008 C057 117.4(6) . . ?
C01W O009 C05L 115.2(6) . . ?
C022 O00A C05Z 118.4(6) . . ?
C01Z O00B C07K 114.1(6) . . ?
C037 O00D C05S 114.0(5) . . ?
C01R O00E C05A 113.8(6) . . ?
C03C O00F C04P 114.8(5) . . ?
C055 O00G C05D 113.0(5) . . ?
C029 O00H C070 114.1(6) . . ?
C02X O00I C06Z 114.4(6) . . ?
C04V O00J C03N 113.4(5) . . ?
C04E O00K C05R 112.6(5) . . ?
C02O O00L C07E 115.1(6) . . ?
C04Y O00M C05T 113.3(5) . . ?
C02V O00N C05P 114.7(6) . . ?
C02P O00O C07O 113.7(7) . . ?
C053 O00P C066 112.8(6) . . ?
C020 O00Q C06R 113.6(6) . . ?
C05K O00R C06G 114.1(5) . . ?
C044 O00S C061 113.8(6) . . ?
C05W O00T C05M 112.3(5) . . ?
C06I O00U C04Z 113.2(6) . . ?
C06E O00V C04W 113.9(6) . . ?
C02N O00W C08B 116.2(6) . . ?
C049 O00X C07F 119.2(6) . . ?
C040 O00Y C069 118.6(6) . . ?
C02U O00Z C068 115.5(6) . . ?
C02F O010 C06B 113.8(6) . . ?
C04G O011 C07N 118.3(6) . . ?
C01V N014 C02Y 118.5(6) . . ?
C01V N014 C03K 120.2(6) . . ?
C02Y N014 C03K 121.3(6) . . ?
C052 O015 C076 119.3(7) . . ?
C04D O017 C078 117.7(7) . . ?
C07D N018 C06N 120.6(7) . . ?
C07D N018 C082 117.6(7) . . ?
C082 N018 C06N 121.8(7) . . ?
C04J O019 C07S 118.8(7) . . ?
C04U O01A C06L 119.8(7) . . ?
C079 N01B C06Y 123.5(8) . . ?
C079 N01B C07X 117.3(7) . . ?
C07X N01B C06Y 119.2(7) . . ?
C05E O01C C085 119.7(8) . . ?
C034 N01E C05H 119.2(7) . . ?
C03B N01E C034 118.8(6) . . ?
C03B N01E C05H 122.0(6) . . ?
C032 N01G C03F 119.9(6) . . ?
C032 N01G C05X 120.3(6) . . ?
C03F N01G C05X 119.8(7) . . ?
C05F O01I C080 119.7(7) . . ?
C07M N01J C09R 119.7(9) . . ?
C095 N01J C07M 127.4(11) . . ?
C095 N01J C09R 112.9(11) . . ?
C12 N01J C07M 118.6(10) . . ?
C12 N01J C14 121.6(11) . . ?
C14 N01J C07M 119.7(9) . . ?
F17 P01L F09V 172.9(11) . . ?
F42 P01L F09V 78.8(9) . . ?
F42 P01L F17 94.2(12) . . ?
F53 P01L F09V 81.2(9) . . ?
F53 P01L F17 98.0(11) . . ?
F53 P01L F42 85.7(12) . . ?
F53 P01L F21 170.1(13) . . ?
F21 P01L F09V 88.9(10) . . ?
F21 P01L F17 91.9(11) . . ?
F21 P01L F42 93.8(13) . . ?
C01P C01O C01U 120.5(6) . . ?
C01P C01O C02L 117.9(6) . . ?
C02L C01O C01U 121.6(6) . . ?
C01O C01P C01X 119.2(6) . . ?
C01O C01P C03G 119.9(7) . . ?
C03G C01P C01X 120.8(6) . . ?
C027 C01Q C026 121.1(6) . . ?
C02J C01Q C026 121.8(6) . . ?
C02J C01Q C027 117.0(6) . . ?
O00E C01R C01W 117.4(6) . . ?
C01U C01R O00E 120.7(6) . . ?
C01U C01R C01W 121.9(6) . . ?
C074 C01S C028 121.8(6) . . ?
C07V C01S C028 122.0(6) . . ?
C07V C01S C074 116.1(7) . . ?
C06P O01T C09D 119.6(10) . . ?
C01O C01U C055 120.4(6) . . ?
C01R C01U C01O 118.3(6) . . ?
C01R C01U C055 121.0(6) . . ?
N014 C01V H01V 118.9 . . ?
N014 C01V C027 122.2(6) . . ?
C027 C01V H01V 118.9 . . ?
O009 C01W C01R 118.2(6) . . ?
C01X C01W O009 122.3(6) . . ?
C01X C01W C01R 119.4(6) . . ?
C01P C01X C044 120.3(6) . . ?
C01W C01X C01P 120.2(6) . . ?
C01W C01X C044 119.4(6) . . ?
C02G C01Y C02T 116.7(7) . . ?
C02G C01Y C039 120.4(6) . . ?
C039 C01Y C02T 122.8(6) . . ?
O00B C01Z C02P 116.6(6) . . ?
C02W C01Z O00B 122.4(6) . . ?
C02W C01Z C02P 121.0(6) . . ?
O00Q C020 C02M 121.4(6) . . ?
O00Q C020 C02N 118.9(7) . . ?
C02M C020 C02N 119.5(7) . . ?
C096 C021 C025 124.4(9) . . ?
C096 C021 C6 121.0(10) . . ?
C09N C021 C025 127.4(9) . . ?
C09N C021 C7 110.9(10) . . ?
C6 C021 C025 114.6(8) . . ?
C7 C021 C025 121.6(7) . . ?
O00A C022 C024 117.6(6) . . ?
O00A C022 C03Q 123.3(6) . . ?
C024 C022 C03Q 119.0(6) . . ?
C035 C023 C04W 119.0(7) . . ?
C04D C023 C035 120.9(7) . . ?
C04D C023 C04W 119.7(7) . . ?
C022 C024 C02Q 120.1(6) . . ?
C022 C024 C037 119.1(6) . . ?
C02Q C024 C037 120.5(6) . . ?
C02B C025 C021 121.8(6) . . ?
C03H C025 C021 121.7(7) . . ?
C03H C025 C02B 116.5(7) . . ?
C07L C026 C01Q 122.8(7) . . ?
C07L C026 C089 116.9(8) . . ?
C089 C026 C01Q 120.3(7) . . ?
C01Q C027 H027 120.1 . . ?
C01V C027 C01Q 119.8(7) . . ?
C01V C027 H027 120.1 . . ?
C02A C028 C01S 122.9(6) . . ?
C02A C028 C031 117.0(7) . . ?
C031 C028 C01S 120.1(6) . . ?
O00H C029 C02F 117.6(6) . . ?
C039 C029 O00H 122.1(6) . . ?
C039 C029 C02F 120.3(7) . . ?
C028 C02A H02A 119.5 . . ?
C03F C02A C028 120.9(6) . . ?
C03F C02A H02A 119.5 . . ?
C025 C02B H02B 119.8 . . ?
C034 C02B C025 120.3(7) . . ?
C034 C02B H02B 119.8 . . ?
C02E C02C C02W 118.3(7) . . ?
C02E C02C C03P 118.8(6) . . ?
C03P C02C C02W 122.8(6) . . ?
O008 C02D C02K 117.9(6) . . ?
O008 C02D C03W 122.1(7) . . ?
C02K C02D C03W 120.0(7) . . ?
C02C C02E C03A 118.7(7) . . ?
C02C C02E C03Z 120.6(6) . . ?
C03Z C02E C03A 120.7(6) . . ?
O010 C02F C029 117.3(7) . . ?
C02I C02F O010 121.7(6) . . ?
C02I C02F C029 121.0(7) . . ?
C01Y C02G C02I 118.8(6) . . ?
C01Y C02G C04C 118.9(6) . . ?
C02I C02G C04C 122.3(6) . . ?
C04L C02H H02H 119.2 . . ?
C04L C02H C04O 121.6(7) . . ?
C04O C02H H02H 119.2 . . ?
C02F C02I C02G 119.8(6) . . ?
C02F C02I C05W 120.2(7) . . ?
C02G C02I C05W 119.8(6) . . ?
C01Q C02J H02J 119.3 . . ?
C02Y C02J C01Q 121.4(7) . . ?
C02Y C02J H02J 119.3 . . ?
C02D C02K C03N 120.8(7) . . ?
C02D C02K C03R 119.5(7) . . ?
C03R C02K C03N 119.7(7) . . ?
C01O C02L H02L 119.0 . . ?
C04I C02L C01O 121.9(7) . . ?
C04I C02L H02L 119.0 . . ?
C020 C02M C04H 119.8(6) . . ?
C020 C02M C04V 119.1(7) . . ?
C04H C02M C04V 120.8(7) . . ?
O00W C02N C020 116.4(7) . . ?
C03M C02N O00W 120.5(7) . . ?
C03M C02N C020 122.5(7) . . ?
O00L C02O C02V 118.8(7) . . ?
O00L C02O C043 120.3(7) . . ?
C043 C02O C02V 120.7(7) . . ?
O00O C02P C01Z 118.5(6) . . ?
O00O C02P C03Z 121.1(7) . . ?
C03Z C02P C01Z 120.4(7) . . ?
C024 C02Q C03S 120.0(7) . . ?
C065 C02Q C024 122.0(7) . . ?
C065 C02Q C03S 118.0(7) . . ?
C045 C02R C04O 120.7(7) . . ?
C05Q C02R C045 121.2(7) . . ?
C05Q C02R C04O 118.1(7) . . ?
F89 P5 F88 85.1(10) . . ?
F91 P5 F88 77.6(9) . . ?
F91 P5 F89 106.5(12) . . ?
F91 P5 F92 64.5(11) . . ?
F92 P5 F88 96.0(13) . . ?
F92 P5 F89 170.2(15) . . ?
F90 P5 F88 90.1(11) . . ?
F90 P5 F89 73.6(11) . . ?
F90 P5 F91 167.5(13) . . ?
F90 P5 F92 116.1(15) . . ?
F16 P5 F88 177.1(14) . . ?
F16 P5 F89 92.2(14) . . ?
F16 P5 F91 102.2(14) . . ?
F16 P5 F92 86.5(14) . . ?
F16 P5 F90 90.2(13) . . ?
C01Y C02T H02T 118.5 . . ?
C04T C02T C01Y 123.0(7) . . ?
C04T C02T H02T 118.5 . . ?
O00Z C02U C02X 116.9(7) . . ?
C05C C02U O00Z 121.3(7) . . ?
C05C C02U C02X 121.5(7) . . ?
O00N C02V C02O 116.7(7) . . ?
C04B C02V O00N 120.6(7) . . ?
C04B C02V C02O 122.1(7) . . ?
C01Z C02W C02C 120.2(6) . . ?
C01Z C02W C04E 122.1(7) . . ?
C02C C02W C04E 117.4(7) . . ?
O00I C02X C02U 116.7(6) . . ?
O00I C02X C038 123.5(6) . . ?
C038 C02X C02U 119.6(7) . . ?
N014 C02Y H02Y 119.5 . . ?
C02J C02Y N014 121.1(7) . . ?
C02J C02Y H02Y 119.5 . . ?
C035 C02Z C04F 121.0(7) . . ?
C03O C02Z C035 117.3(7) . . ?
C03O C02Z C04F 121.7(7) . . ?
C051 C030 C03J 121.9(7) . . ?
C05V C030 C03J 120.4(7) . . ?
C05V C030 C051 117.7(7) . . ?
C028 C031 H031 120.0 . . ?
C032 C031 C028 120.1(7) . . ?
C032 C031 H031 120.0 . . ?
N01G C032 C031 121.2(6) . . ?
N01G C032 H032 119.4 . . ?
C031 C032 H032 119.4 . . ?
C036 C033 H033 118.8 . . ?
C03W C033 H033 118.8 . . ?
C03W C033 C036 122.4(7) . . ?
N01E C034 C02B 121.7(7) . . ?
N01E C034 H034 119.2 . . ?
C02B C034 H034 119.2 . . ?
C023 C035 C02Z 120.1(7) . . ?
C050 C035 C023 122.6(7) . . ?
C050 C035 C02Z 117.3(7) . . ?
C033 C036 C03R 117.1(6) . . ?
C03I C036 C033 122.4(6) . . ?
C03I C036 C03R 120.5(7) . . ?
O00D C037 C024 107.2(5) . . ?
O00D C037 H03F 110.3 . . ?
O00D C037 H03G 110.3 . . ?
C024 C037 H03F 110.3 . . ?
C024 C037 H03G 110.3 . . ?
H03F C037 H03G 108.5 . . ?
C02X C038 C03V 120.7(6) . . ?
C02X C038 C05S 119.6(7) . . ?
C03V C038 C05S 119.5(7) . . ?
C01Y C039 C03C 120.2(6) . . ?
C029 C039 C01Y 119.6(6) . . ?
C029 C039 C03C 119.8(7) . . ?
C02E C03A H03A 119.6 . . ?
C05G C03A C02E 120.8(7) . . ?
C05G C03A H03A 119.6 . . ?
N01E C03B H03J 119.1 . . ?
N01E C03B C03H 121.8(6) . . ?
C03H C03B H03J 119.1 . . ?
O00F C03C C039 105.8(6) . . ?
O00F C03C H03D 110.6 . . ?
O00F C03C H03E 110.6 . . ?
C039 C03C H03D 110.6 . . ?
C039 C03C H03E 110.6 . . ?
H03D C03C H03E 108.7 . . ?
C04K C03D C04R 117.5(8) . . ?
C04K C03D C05B 121.5(7) . . ?
C05B C03D C04R 121.0(8) . . ?
C03Q C03E H03H 118.9 . . ?
C03Q C03E C03S 122.2(7) . . ?
C03S C03E H03H 118.9 . . ?
N01G C03F C02A 120.8(7) . . ?
N01G C03F H03M 119.6 . . ?
C02A C03F H03M 119.6 . . ?
C01P C03G H03I 120.2 . . ?
C03T C03G C01P 119.6(7) . . ?
C03T C03G H03I 120.2 . . ?
C025 C03H H03K 119.6 . . ?
C03B C03H C025 120.8(7) . . ?
C03B C03H H03K 119.6 . . ?
C036 C03I C066 121.0(7) . . ?
C05E C03I C036 119.2(7) . . ?
C05E C03I C066 119.6(7) . . ?
C030 C03J C04Z 121.5(7) . . ?
C049 C03J C030 118.2(7) . . ?
C049 C03J C04Z 120.2(7) . . ?
N014 C03K H03N 108.7 . . ?
N014 C03K H03R 108.7 . . ?
N014 C03K C060 114.3(6) . . ?
H03N C03K H03R 107.6 . . ?
C060 C03K H03N 108.7 . . ?
C060 C03K H03R 108.7 . . ?
C041 C03L H03L 118.1 . . ?
C041 C03L C051 123.8(7) . . ?
C051 C03L H03L 118.1 . . ?
C02N C03M C03X 118.3(7) . . ?
C02N C03M C06E 121.2(7) . . ?
C03X C03M C06E 120.5(7) . . ?
O00J C03N C02K 105.8(5) . . ?
O00J C03N H03B 110.6 . . ?
O00J C03N H03C 110.6 . . ?
C02K C03N H03B 110.6 . . ?
C02K C03N H03C 110.6 . . ?
H03B C03N H03C 108.7 . . ?
C02Z C03O H03O 119.5 . . ?
C048 C03O C02Z 121.0(7) . . ?
C048 C03O H03O 119.5 . . ?
C02C C03P H03P 119.0 . . ?
C05N C03P C02C 122.0(7) . . ?
C05N C03P H03P 119.0 . . ?
C022 C03Q H03Q 119.8 . . ?
C03E C03Q C022 120.5(7) . . ?
C03E C03Q H03Q 119.8 . . ?
C036 C03R C02K 120.3(7) . . ?
C059 C03R C02K 122.8(7) . . ?
C059 C03R C036 116.9(7) . . ?
C02Q C03S C047 119.7(7) . . ?
C03E C03S C02Q 118.0(7) . . ?
C03E C03S C047 122.2(7) . . ?
C03G C03T H03T 119.3 . . ?
C03G C03T C04I 121.4(7) . . ?
C04I C03T H03T 119.3 . . ?
C04J C03U C04O 119.9(7) . . ?
C04J C03U C05K 120.7(8) . . ?
C04O C03U C05K 119.0(7) . . ?
C046 C03V C038 118.8(7) . . ?
C06J C03V C038 123.9(7) . . ?
C06J C03V C046 117.3(7) . . ?
C02D C03W H03W 119.6 . . ?
C033 C03W C02D 120.7(7) . . ?
C033 C03W H03W 119.6 . . ?
C03M C03X C04H 119.8(7) . . ?
C06A C03X C03M 121.8(7) . . ?
C06A C03X C04H 118.4(7) . . ?
C02E C03Z C053 121.1(6) . . ?
C02P C03Z C02E 119.1(7) . . ?
C02P C03Z C053 119.8(7) . . ?
O00Y C040 C045 117.0(7) . . ?
O00Y C040 C04L 122.7(7) . . ?
C045 C040 C04L 120.3(7) . . ?
C03L C041 H041 120.3 . . ?
C03L C041 C049 119.5(7) . . ?
C049 C041 H041 120.3 . . ?
C054 C042 C043 118.8(7) . . ?
C05Y C042 C043 122.6(8) . . ?
C05Y C042 C054 118.6(8) . . ?
C02O C043 C042 118.9(7) . . ?
C02O C043 C06I 121.2(7) . . ?
C042 C043 C06I 119.6(7) . . ?
O00S C044 C01X 105.7(6) . . ?
O00S C044 H04M 110.6 . . ?
O00S C044 H04N 110.6 . . ?
C01X C044 H04M 110.6 . . ?
C01X C044 H04N 110.6 . . ?
H04M C044 H04N 108.7 . . ?
C02R C045 C04P 121.2(7) . . ?
C040 C045 C02R 119.0(7) . . ?
C040 C045 C04P 119.6(7) . . ?
C03V C046 C04M 119.4(7) . . ?
C03V C046 C05C 120.5(7) . . ?
C05C C046 C04M 120.1(7) . . ?
C03S C047 C05D 120.5(7) . . ?
C05F C047 C03S 119.1(7) . . ?
C05F C047 C05D 120.3(7) . . ?
C03O C048 H048 119.3 . . ?
C03O C048 C04D 121.4(8) . . ?
C04D C048 H048 119.3 . . ?
O00X C049 C03J 117.0(7) . . ?
O00X C049 C041 122.7(7) . . ?
C03J C049 C041 120.2(7) . . ?
C02V C04B C054 118.4(7) . . ?
C02V C04B C06G 120.5(8) . . ?
C054 C04B C06G 121.1(7) . . ?
C02G C04C H04G 119.4 . . ?
C058 C04C C02G 121.3(7) . . ?
C058 C04C H04G 119.4 . . ?
O017 C04D C048 122.6(8) . . ?
C023 C04D O017 118.3(7) . . ?
C023 C04D C048 119.1(8) . . ?
O00K C04E C02W 105.5(5) . . ?
O00K C04E H04A 110.6 . . ?
O00K C04E H04B 110.6 . . ?
C02W C04E H04A 110.6 . . ?
C02W C04E H04B 110.6 . . ?
H04A C04E H04B 108.8 . . ?
C02Z C04F C05R 121.4(7) . . ?
C04U C04F C02Z 119.1(7) . . ?
C04U C04F C05R 119.3(7) . . ?
O011 C04G C04X 120.0(7) . . ?
C04N C04G O011 118.3(7) . . ?
C04N C04G C04X 121.6(8) . . ?
C02M C04H C03X 119.7(7) . . ?
C02M C04H C04S 121.7(7) . . ?
C04S C04H C03X 118.6(7) . . ?
C02L C04I C03T 119.2(7) . . ?
C02L C04I H04O 120.4 . . ?
C03T C04I H04O 120.4 . . ?
O019 C04J C062 124.0(8) . . ?
C03U C04J O019 116.6(7) . . ?
C03U C04J C062 119.5(8) . . ?
C03D C04K H04P 118.6 . . ?
C04X C04K C03D 122.7(8) . . ?
C04X C04K H04P 118.6 . . ?
C02H C04L C040 121.1(7) . . ?
C02H C04L H04L 119.4 . . ?
C040 C04L H04L 119.4 . . ?
C046 C04M H04Q 120.0 . . ?
C06U C04M C046 120.0(8) . . ?
C06U C04M H04Q 120.0 . . ?
C04G C04N C04R 120.0(7) . . ?
C04G C04N C05T 121.1(8) . . ?
C04R C04N C05T 118.7(8) . . ?
C02H C04O C02R 117.3(7) . . ?
C02H C04O C03U 122.8(7) . . ?
C03U C04O C02R 119.9(7) . . ?
O00F C04P C045 107.0(6) . . ?
O00F C04P H04H 110.3 . . ?
O00F C04P H04I 110.3 . . ?
C045 C04P H04H 110.3 . . ?
C045 C04P H04I 110.3 . . ?
H04H C04P H04I 108.6 . . ?
C03D C04R C04N 119.9(8) . . ?
C05I C04R C03D 117.3(8) . . ?
C05I C04R C04N 122.7(8) . . ?
C04H C04S H04S 119.7 . . ?
C05J C04S C04H 120.7(8) . . ?
C05J C04S H04S 119.7 . . ?
C02T C04T H04T 119.6 . . ?
C02T C04T C058 120.7(7) . . ?
C058 C04T H04T 119.6 . . ?
O01A C04U C06D 123.3(7) . . ?
C04F C04U O01A 116.8(7) . . ?
C04F C04U C06D 119.9(7) . . ?
O00J C04V C02M 106.8(5) . . ?
O00J C04V H04C 110.4 . . ?
O00J C04V H04D 110.4 . . ?
C02M C04V H04C 110.4 . . ?
C02M C04V H04D 110.4 . . ?
H04C C04V H04D 108.6 . . ?
O00V C04W C023 107.2(6) . . ?
O00V C04W H04E 110.3 . . ?
O00V C04W H04F 110.3 . . ?
C023 C04W H04E 110.3 . . ?
C023 C04W H04F 110.3 . . ?
H04E C04W H04F 108.5 . . ?
C04G C04X H04X 120.9 . . ?
C04K C04X C04G 118.2(8) . . ?
C04K C04X H04X 120.9 . . ?
O00M C04Y H04R 110.4 . . ?
O00M C04Y H04U 110.4 . . ?
O00M C04Y C05C 106.7(6) . . ?
H04R C04Y H04U 108.6 . . ?
C05C C04Y H04R 110.4 . . ?
C05C C04Y H04U 110.4 . . ?
O00U C04Z C03J 107.3(6) . . ?
O00U C04Z H04J 110.2 . . ?
O00U C04Z H04K 110.2 . . ?
C03J C04Z H04J 110.2 . . ?
C03J C04Z H04K 110.2 . . ?
H04J C04Z H04K 108.5 . . ?
C035 C050 H050 119.3 . . ?
C06D C050 C035 121.4(8) . . ?
C06D C050 H050 119.3 . . ?
C030 C051 C05O 120.2(8) . . ?
C03L C051 C030 116.3(7) . . ?
C03L C051 C05O 123.4(7) . . ?
O015 C052 C06M 121.8(8) . . ?
C05B C052 O015 117.5(8) . . ?
C05B C052 C06M 120.7(9) . . ?
O00P C053 C03Z 105.9(6) . . ?
O00P C053 H05A 110.6 . . ?
O00P C053 H05B 110.6 . . ?
C03Z C053 H05A 110.6 . . ?
C03Z C053 H05B 110.6 . . ?
H05A C053 H05B 108.7 . . ?
C042 C054 C06F 116.4(8) . . ?
C04B C054 C042 120.8(8) . . ?
C04B C054 C06F 122.8(8) . . ?
O00G C055 C01U 106.3(5) . . ?
O00G C055 H05U 110.5 . . ?
O00G C055 H05W 110.5 . . ?
C01U C055 H05U 110.5 . . ?
C01U C055 H05W 110.5 . . ?
H05U C055 H05W 108.7 . . ?
O008 C057 H05C 109.9 . . ?
O008 C057 H05D 109.9 . . ?
O008 C057 C05U 108.9(6) . . ?
H05C C057 H05D 108.3 . . ?
C05U C057 H05C 109.9 . . ?
C05U C057 H05D 109.9 . . ?
C04C C058 C04T 119.3(8) . . ?
C04C C058 H058 120.3 . . ?
C04T C058 H058 120.3 . . ?
C03R C059 H059 118.4 . . ?
C064 C059 C03R 123.3(8) . . ?
C064 C059 H059 118.4 . . ?
O00E C05A H05X 109.5 . . ?
O00E C05A H05Z 109.5 . . ?
O00E C05A C06K 110.8(7) . . ?
H05X C05A H05Z 108.1 . . ?
C06K C05A H05X 109.5 . . ?
C06K C05A H05Z 109.5 . . ?
C03D C05B C061 120.0(8) . . ?
C052 C05B C03D 119.3(8) . . ?
C052 C05B C061 120.5(8) . . ?
C02U C05C C046 118.6(7) . . ?
C02U C05C C04Y 119.6(7) . . ?
C046 C05C C04Y 121.7(7) . . ?
O00G C05D C047 106.8(5) . . ?
O00G C05D H05 110.4 . . ?
O00G C05D H 110.4 . . ?
C047 C05D H05 110.4 . . ?
C047 C05D H 110.4 . . ?
H05 C05D H 108.6 . . ?
O01C C05E C03I 117.5(8) . . ?
O01C C05E C064 121.6(8) . . ?
C064 C05E C03I 121.0(7) . . ?
O01I C05F C06C 120.6(8) . . ?
C047 C05F O01I 117.7(8) . . ?
C047 C05F C06C 121.8(8) . . ?
C03A C05G H05G 119.6 . . ?
C03A C05G C05N 120.9(7) . . ?
C05N C05G H05G 119.6 . . ?
N01E C05H H6DA 108.6 . . ?
N01E C05H HA 108.6 . . ?
N01E C05H C06O 114.6(6) . . ?
H6DA C05H HA 107.6 . . ?
C06O C05H H6DA 108.6 . . ?
C06O C05H HA 108.6 . . ?
C04R C05I H2AA 119.1 . . ?
C06M C05I C04R 121.8(8) . . ?
C06M C05I H2AA 119.1 . . ?
C04S C05J H05J 119.7 . . ?
C04S C05J C06S 120.6(8) . . ?
C06S C05J H05J 119.7 . . ?
O00R C05K C03U 107.0(5) . . ?
O00R C05K H05K 110.3 . . ?
O00R C05K H05L 110.3 . . ?
C03U C05K H05K 110.3 . . ?
C03U C05K H05L 110.3 . . ?
H05K C05K H05L 108.6 . . ?
O009 C05L H3AA 110.4 . . ?
O009 C05L HB 110.4 . . ?
O009 C05L C07Z 106.4(7) . . ?
H3AA C05L HB 108.6 . . ?
C07Z C05L H3AA 110.4 . . ?
C07Z C05L HB 110.4 . . ?
O00T C05M H05M 110.5 . . ?
O00T C05M H05O 110.5 . . ?
O00T C05M C05O 106.3(5) . . ?
H05M C05M H05O 108.7 . . ?
C05O C05M H05M 110.5 . . ?
C05O C05M H05O 110.5 . . ?
C03P C05N C05G 118.8(8) . . ?
C03P C05N H05N 120.6 . . ?
C05G C05N H05N 120.6 . . ?
C051 C05O C05M 119.7(8) . . ?
C06P C05O C051 119.6(8) . . ?
C06P C05O C05M 120.5(8) . . ?
O00N C05P H05P 110.5 . . ?
O00N C05P H05Q 110.5 . . ?
O00N C05P C07R 105.9(7) . . ?
H05P C05P H05Q 108.7 . . ?
C07R C05P H05P 110.5 . . ?
C07R C05P H05Q 110.5 . . ?
C02R C05Q H05R 119.6 . . ?
C062 C05Q C02R 120.9(8) . . ?
C062 C05Q H05R 119.6 . . ?
O00K C05R C04F 106.4(5) . . ?
O00K C05R H05E 110.4 . . ?
O00K C05R H05F 110.4 . . ?
C04F C05R H05E 110.4 . . ?
C04F C05R H05F 110.4 . . ?
H05E C05R H05F 108.6 . . ?
O00D C05S C038 104.7(6) . . ?
O00D C05S H4AA 110.8 . . ?
O00D C05S HC 110.8 . . ?
C038 C05S H4AA 110.8 . . ?
C038 C05S HC 110.8 . . ?
H4AA C05S HC 108.9 . . ?
O00M C05T C04N 106.7(6) . . ?
O00M C05T H6AA 110.4 . . ?
O00M C05T HD 110.4 . . ?
C04N C05T H6AA 110.4 . . ?
C04N C05T HD 110.4 . . ?
H6AA C05T HD 108.6 . . ?
C057 C05U H05H 108.4 . . ?
C057 C05U H05I 108.4 . . ?
H05H C05U H05I 107.5 . . ?
C07I C05U C057 115.3(7) . . ?
C07I C05U H05H 108.4 . . ?
C07I C05U H05I 108.4 . . ?
C030 C05V H05V 118.6 . . ?
C077 C05V C030 122.9(8) . . ?
C077 C05V H05V 118.6 . . ?
O00T C05W C02I 106.3(6) . . ?
O00T C05W H05S 110.5 . . ?
O00T C05W H05T 110.5 . . ?
C02I C05W H05S 110.5 . . ?
C02I C05W H05T 110.5 . . ?
H05S C05W H05T 108.7 . . ?
N01G C05X HE 108.7 . . ?
N01G C05X HF 108.7 . . ?
N01G C05X H4FA 109.2 . . ?
N01G C05X HG 109.2 . . ?
N01G C05X C09K 114.1(8) . . ?
N01G C05X C9 112.1(8) . . ?
HE C05X HF 107.6 . . ?
H4FA C05X HG 107.9 . . ?
C09K C05X HE 108.7 . . ?
C09K C05X HF 108.7 . . ?
C9 C05X H4FA 109.2 . . ?
C9 C05X HG 109.2 . . ?
C042 C05Y H05Y 119.0 . . ?
C07B C05Y C042 122.0(9) . . ?
C07B C05Y H05Y 119.0 . . ?
O00A C05Z H7AA 109.7 . . ?
O00A C05Z HH 109.7 . . ?
O00A C05Z C08Q 109.8(7) . . ?
H7AA C05Z HH 108.2 . . ?
C08Q C05Z H7AA 109.7 . . ?
C08Q C05Z HH 109.7 . . ?
C03K C060 H060 108.9 . . ?
C06H C060 C03K 111.5(7) . . ?
C06H C060 H060 108.9 . . ?
C07H C060 C03K 108.0(6) . . ?
C07H C060 H060 108.9 . . ?
C07H C060 C06H 110.5(7) . . ?
O00S C061 C05B 106.0(6) . . ?
O00S C061 H06W 110.5 . . ?
O00S C061 H06Y 110.5 . . ?
C05B C061 H06W 110.5 . . ?
C05B C061 H06Y 110.5 . . ?
H06W C061 H06Y 108.7 . . ?
C04J C062 H062 119.1 . . ?
C05Q C062 C04J 121.7(8) . . ?
C05Q C062 H062 119.1 . . ?
C059 C064 C05E 119.1(8) . . ?
C059 C064 H064 120.4 . . ?
C05E C064 H064 120.4 . . ?
C02Q C065 H065 118.8 . . ?
C06C C065 C02Q 122.5(8) . . ?
C06C C065 H065 118.8 . . ?
O00P C066 C03I 108.0(6) . . ?
O00P C066 H06A 110.1 . . ?
O00P C066 H06B 110.1 . . ?
C03I C066 H06A 110.1 . . ?
C03I C066 H06B 110.1 . . ?
H06A C066 H06B 108.4 . . ?
C06N C067 H067 108.4 . . ?
C06N C067 C093 107.4(7) . . ?
C08J C067 H067 108.4 . . ?
C08J C067 C06N 111.6(8) . . ?
C08J C067 C093 112.6(8) . . ?
C093 C067 H067 108.4 . . ?
O00Z C068 H06Z 110.2 . . ?
O00Z C068 HI 110.2 . . ?
O00Z C068 C07Y 107.3(7) . . ?
H06Z C068 HI 108.5 . . ?
C07Y C068 H06Z 110.2 . . ?
C07Y C068 HI 110.2 . . ?
O00Y C069 H06M 110.0 . . ?
O00Y C069 H06N 110.0 . . ?
O00Y C069 C071 108.7(7) . . ?
H06M C069 H06N 108.3 . . ?
C071 C069 H06M 110.0 . . ?
C071 C069 H06N 110.0 . . ?
C03X C06A H06C 119.1 . . ?
C06S C06A C03X 121.9(8) . . ?
C06S C06A H06C 119.1 . . ?
O010 C06B H06O 109.5 . . ?
O010 C06B H06P 109.5 . . ?
O010 C06B C075 110.6(8) . . ?
H06O C06B H06P 108.1 . . ?
C075 C06B H06O 109.5 . . ?
C075 C06B H06P 109.5 . . ?
C05F C06C H06 120.5 . . ?
C065 C06C C05F 118.9(8) . . ?
C065 C06C H06 120.5 . . ?
C04U C06D H06D 119.3 . . ?
C050 C06D C04U 121.4(8) . . ?
C050 C06D H06D 119.3 . . ?
O00V C06E C03M 106.6(6) . . ?
O00V C06E H06E 110.4 . . ?
O00V C06E H06F 110.4 . . ?
C03M C06E H06E 110.4 . . ?
C03M C06E H06F 110.4 . . ?
H06E C06E H06F 108.6 . . ?
C054 C06F H06Q 119.2 . . ?
C06X C06F C054 121.6(9) . . ?
C06X C06F H06Q 119.2 . . ?
O00R C06G C04B 106.4(6) . . ?
O00R C06G H06R 110.4 . . ?
O00R C06G H06T 110.4 . . ?
C04B C06G H06R 110.4 . . ?
C04B C06G H06T 110.4 . . ?
H06R C06G H06T 108.6 . . ?
C060 C06H H0HA 109.7 . . ?
C060 C06H HJ 109.7 . . ?
C060 C06H C07Q 109.9(7) . . ?
H0HA C06H HJ 108.2 . . ?
C07Q C06H H0HA 109.7 . . ?
C07Q C06H HJ 109.7 . . ?
O00U C06I C043 104.4(6) . . ?
O00U C06I H06U 110.9 . . ?
O00U C06I H06V 110.9 . . ?
C043 C06I H06U 110.9 . . ?
C043 C06I H06V 110.9 . . ?
H06U C06I H06V 108.9 . . ?
C03V C06J H8AA 118.6 . . ?
C06T C06J C03V 122.8(8) . . ?
C06T C06J H8AA 118.6 . . ?
C05A C06K H9AA 108.7 . . ?
C05A C06K HK 108.7 . . ?
C05A C06K C07A 114.3(8) . . ?
H9AA C06K HK 107.6 . . ?
C07A C06K H9AA 108.7 . . ?
C07A C06K HK 108.7 . . ?
O01A C06L H06G 110.1 . . ?
O01A C06L H06H 110.1 . . ?
O01A C06L C087 108.1(8) . . ?
H06G C06L H06H 108.4 . . ?
C087 C06L H06G 110.1 . . ?
C087 C06L H06H 110.1 . . ?
C052 C06M H1BA 120.1 . . ?
C05I C06M C052 119.9(8) . . ?
C05I C06M H1BA 120.1 . . ?
N018 C06N C067 113.7(6) . . ?
N018 C06N H5FA 108.8 . . ?
N018 C06N HL 108.8 . . ?
C067 C06N H5FA 108.8 . . ?
C067 C06N HL 108.8 . . ?
H5FA C06N HL 107.7 . . ?
C05H C06O H7DA 107.6 . . ?
C05H C06O C08U 109.9(7) . . ?
C08U C06O H7DA 107.6 . . ?
C08V C06O C05H 113.8(9) . . ?
C08V C06O H7DA 107.6 . . ?
C08V C06O C08U 110.2(8) . . ?
O01T C06P C05O 117.8(9) . . ?
O01T C06P C077 121.3(9) . . ?
C05O C06P C077 120.9(8) . . ?
O00Q C06R H06I 110.9 . . ?
O00Q C06R H06J 110.9 . . ?
O00Q C06R H06K 107.4 . . ?
O00Q C06R H06L 107.4 . . ?
O00Q C06R C09Q 104.3(9) . . ?
H06I C06R H06J 108.9 . . ?
H06K C06R H06L 107.0 . . ?
C09Q C06R H06I 110.9 . . ?
C09Q C06R H06J 110.9 . . ?
C13 C06R O00Q 119.5(14) . . ?
C13 C06R H06K 107.4 . . ?
C13 C06R H06L 107.4 . . ?
C05J C06S H06S 120.1 . . ?
C06A C06S C05J 119.8(8) . . ?
C06A C06S H06S 120.1 . . ?
C06J C06T H2BA 120.2 . . ?
C06J C06T C06U 119.6(8) . . ?
C06U C06T H2BA 120.2 . . ?
C04M C06U C06T 120.8(9) . . ?
C04M C06U H3BA 119.6 . . ?
C06T C06U H3BA 119.6 . . ?
H4BA C06W HM 107.5 . . ?
C06Z C06W H4BA 108.5 . . ?
C06Z C06W HM 108.5 . . ?
C06Z C06W C073 115.2(8) . . ?
C073 C06W H4BA 108.5 . . ?
C073 C06W HM 108.5 . . ?
C06F C06X H06X 119.3 . . ?
C07B C06X C06F 121.3(9) . . ?
C07B C06X H06X 119.3 . . ?
N01B C06Y H1HA 109.4 . . ?
N01B C06Y HN 109.4 . . ?
N01B C06Y C07J 111.3(6) . . ?
H1HA C06Y HN 108.0 . . ?
C07J C06Y H1HA 109.4 . . ?
C07J C06Y HN 109.4 . . ?
O00I C06Z C06W 108.8(7) . . ?
O00I C06Z H5BA 109.9 . . ?
O00I C06Z HO 109.9 . . ?
C06W C06Z H5BA 109.9 . . ?
C06W C06Z HO 109.9 . . ?
H5BA C06Z HO 108.3 . . ?
O00H C070 H07M 110.2 . . ?
O00H C070 H07N 110.2 . . ?
O00H C070 C08G 107.3(8) . . ?
H07M C070 H07N 108.5 . . ?
C08G C070 H07M 110.2 . . ?
C08G C070 H07N 110.2 . . ?
C069 C071 H07O 109.0 . . ?
C069 C071 H07P 109.0 . . ?
C069 C071 C07P 112.9(8) . . ?
H07O C071 H07P 107.8 . . ?
C07P C071 H07O 109.0 . . ?
C07P C071 H07P 109.0 . . ?
C06W C073 H6BA 108.9 . . ?
C06W C073 HP 108.9 . . ?
H6BA C073 HP 107.7 . . ?
C090 C073 C06W 113.3(9) . . ?
C090 C073 H6BA 108.9 . . ?
C090 C073 HP 108.9 . . ?
C01S C074 H074 119.7 . . ?
C07D C074 C01S 120.6(8) . . ?
C07D C074 H074 119.7 . . ?
C06B C075 H07Q 109.0 . . ?
C06B C075 H07R 109.0 . . ?
C06B C075 C08C 113.0(9) . . ?
H07Q C075 H07R 107.8 . . ?
C08C C075 H07Q 109.0 . . ?
C08C C075 H07R 109.0 . . ?
O015 C076 H7BA 110.2 . . ?
O015 C076 HQ 110.2 . . ?
O015 C076 C08P 107.3(8) . . ?
H7BA C076 HQ 108.5 . . ?
C08P C076 H7BA 110.2 . . ?
C08P C076 HQ 110.2 . . ?
C05V C077 C06P 118.7(8) . . ?
C05V C077 H077 120.6 . . ?
C06P C077 H077 120.6 . . ?
O017 C078 H07A 110.5 . . ?
O017 C078 H07B 110.5 . . ?
O017 C078 H07C 109.4 . . ?
O017 C078 H07D 109.4 . . ?
O017 C078 C0B0 106.3(10) . . ?
O017 C078 C101 111.1(11) . . ?
H07A C078 H07B 108.7 . . ?
H07C C078 H07D 108.0 . . ?
C0B0 C078 H07A 110.5 . . ?
C0B0 C078 H07B 110.5 . . ?
C101 C078 H07C 109.4 . . ?
C101 C078 H07D 109.4 . . ?
N01B C079 H079 119.5 . . ?
N01B C079 C07L 120.9(8) . . ?
C07L C079 H079 119.5 . . ?
C06K C07A H8BA 109.1 . . ?
C06K C07A HR 109.1 . . ?
H8BA C07A HR 107.9 . . ?
C094 C07A C06K 112.3(9) . . ?
C094 C07A H8BA 109.1 . . ?
C094 C07A HR 109.1 . . ?
C05Y C07B H07S 120.0 . . ?
C06X C07B C05Y 120.0(9) . . ?
C06X C07B H07S 120.0 . . ?
H07E C07C H07F 107.7 . . ?
C07K C07C H07E 108.8 . . ?
C07K C07C H07F 108.8 . . ?
C07K C07C C08R 113.9(9) . . ?
C08R C07C H07E 108.8 . . ?
C08R C07C H07F 108.8 . . ?
N018 C07D C074 123.2(7) . . ?
N018 C07D H6FA 118.4 . . ?
C074 C07D H6FA 118.4 . . ?
O00L C07E H07T 110.0 . . ?
O00L C07E H07U 110.0 . . ?
O00L C07E C08K 108.7(7) . . ?
H07T C07E H07U 108.3 . . ?
C08K C07E H07T 110.0 . . ?
C08K C07E H07U 110.0 . . ?
O00X C07F H07V 109.7 . . ?
O00X C07F H07W 109.7 . . ?
O00X C07F C08N 109.8(8) . . ?
H07V C07F H07W 108.2 . . ?
C08N C07F H07V 109.7 . . ?
C08N C07F H07W 109.7 . . ?
N072 C07G C0AA 177.5(14) . . ?
C060 C07H H2HA 109.3 . . ?
C060 C07H HS 109.3 . . ?
C060 C07H C07U 111.8(7) . . ?
H2HA C07H HS 107.9 . . ?
C07U C07H H2HA 109.3 . . ?
C07U C07H HS 109.3 . . ?
C05U C07I H07G 109.3 . . ?
C05U C07I H07H 109.3 . . ?
C05U C07I C08F 111.4(8) . . ?
H07G C07I H07H 108.0 . . ?
C08F C07I H07G 109.3 . . ?
C08F C07I H07H 109.3 . . ?
C06Y C07J H3HA 109.2 . . ?
C092 C07J C06Y 107.7(8) . . ?
C092 C07J H3HA 109.2 . . ?
C09F C07J C06Y 112.1(9) . . ?
C09F C07J H3HA 109.2 . . ?
C09F C07J C092 109.5(9) . . ?
O00B C07K C07C 110.0(8) . . ?
O00B C07K H07I 109.7 . . ?
O00B C07K H07J 109.7 . . ?
C07C C07K H07I 109.7 . . ?
C07C C07K H07J 109.7 . . ?
H07I C07K H07J 108.2 . . ?
C026 C07L C079 122.6(8) . . ?
C026 C07L H4HA 118.7 . . ?
C079 C07L H4HA 118.7 . . ?
N01J C07M H8DA 109.0 . . ?
N01J C07M HT 109.0 . . ?
N01J C07M C081 113.1(7) . . ?
H8DA C07M HT 107.8 . . ?
C081 C07M H8DA 109.0 . . ?
C081 C07M HT 109.0 . . ?
O011 C07N H9BA 109.7 . . ?
O011 C07N HU 109.7 . . ?
O011 C07N C08H 109.7(7) . . ?
H9BA C07N HU 108.2 . . ?
C08H C07N H9BA 109.7 . . ?
C08H C07N HU 109.7 . . ?
O00O C07O H07K 110.6 . . ?
O00O C07O H07L 110.6 . . ?
O00O C07O C5 105.6(10) . . ?
H07K C07O H07L 108.7 . . ?
C5 C07O H07K 110.6 . . ?
C5 C07O H07L 110.6 . . ?
C071 C07P H07X 109.0 . . ?
C071 C07P H07Y 109.0 . . ?
H07X C07P H07Y 107.8 . . ?
C09J C07P C071 113.0(8) . . ?
C09J C07P H07X 109.0 . . ?
C09J C07P H07Y 109.0 . . ?
C06H C07Q H5HA 109.8 . . ?
C06H C07Q HV 109.8 . . ?
C06H C07Q C088 109.6(8) . . ?
H5HA C07Q HV 108.2 . . ?
C088 C07Q H5HA 109.8 . . ?
C088 C07Q HV 109.8 . . ?
C05P C07R H07Z 108.9 . . ?
C05P C07R HW 108.9 . . ?
C05P C07R C099 113.3(8) . . ?
H07Z C07R HW 107.7 . . ?
C099 C07R H07Z 108.9 . . ?
C099 C07R HW 108.9 . . ?
O019 C07S H07 110.9 . . ?
O019 C07S HX 110.9 . . ?
O019 C07S C09B 104.2(9) . . ?
H07 C07S HX 108.9 . . ?
C09B C07S H07 110.9 . . ?
C09B C07S HX 110.9 . . ?
C07H C07U H6HA 109.5 . . ?
C07H C07U HY 109.5 . . ?
H6HA C07U HY 108.1 . . ?
C088 C07U C07H 110.7(8) . . ?
C088 C07U H6HA 109.5 . . ?
C088 C07U HY 109.5 . . ?
C01S C07V H7FA 119.3 . . ?
C01S C07V C082 121.5(8) . . ?
C082 C07V H7FA 119.3 . . ?
N01B C07X H7HA 118.8 . . ?
N01B C07X C089 122.4(9) . . ?
C089 C07X H7HA 118.8 . . ?
C068 C07Y H0CA 108.6 . . ?
C068 C07Y HZ 108.6 . . ?
C068 C07Y C08W 114.4(8) . . ?
H0CA C07Y HZ 107.6 . . ?
C08W C07Y H0CA 108.6 . . ?
C08W C07Y HZ 108.6 . . ?
C05L C07Z H1CA 108.2 . . ?
C05L C07Z H5IA 108.2 . . ?
C05L C07Z C08O 116.2(9) . . ?
H1CA C07Z H5IA 107.4 . . ?
C08O C07Z H1CA 108.2 . . ?
C08O C07Z H5IA 108.2 . . ?
O01I C080 H2CA 109.7 . . ?
O01I C080 H6IA 109.7 . . ?
O01I C080 C08D 110.0(9) . . ?
H2CA C080 H6IA 108.2 . . ?
C08D C080 H2CA 109.7 . . ?
C08D C080 H6IA 109.7 . . ?
C07M C081 H081 104.4 . . ?
C07M C081 H9DA 100.9 . . ?
C07M C081 C0AH 109.4(9) . . ?
C07M C081 C0AK 109.6(9) . . ?
C0A6 C081 C07M 115.4(11) . . ?
C0A6 C081 H081 104.4 . . ?
C0A6 C081 C0AK 117.1(11) . . ?
C0A8 C081 C07M 119.2(10) . . ?
C0A8 C081 H9DA 100.9 . . ?
C0A8 C081 C0AH 120.8(11) . . ?
C0AH C081 H9DA 100.9 . . ?
C0AK C081 H081 104.4 . . ?
N018 C082 C07V 120.8(8) . . ?
N018 C082 H082 119.6 . . ?
C07V C082 H082 119.6 . . ?
O01C C085 H08A 109.5 . . ?
O01C C085 H08B 109.5 . . ?
O01C C085 C091 110.9(9) . . ?
H08A C085 H08B 108.0 . . ?
C091 C085 H08A 109.5 . . ?
C091 C085 H08B 109.5 . . ?
C06L C087 H08C 108.7 . . ?
C06L C087 H08D 108.7 . . ?
H08C C087 H08D 107.6 . . ?
C08Y C087 C06L 114.3(10) . . ?
C08Y C087 H08C 108.7 . . ?
C08Y C087 H08D 108.7 . . ?
C07Q C088 H8HA 109.8 . . ?
C07Q C088 H7IA 109.8 . . ?
C07U C088 C07Q 109.3(8) . . ?
C07U C088 H8HA 109.8 . . ?
C07U C088 H7IA 109.8 . . ?
H8HA C088 H7IA 108.3 . . ?
C026 C089 H089 120.1 . . ?
C07X C089 C026 119.7(9) . . ?
C07X C089 H089 120.1 . . ?
H8IA C08A H9IA 107.9 . . ?
H8FA C08A H0JA 107.6 . . ?
C0AD C08A H8IA 109.3 . . ?
C0AD C08A H9IA 109.3 . . ?
C0AF C08A H8IA 109.3 . . ?
C0AF C08A H9IA 109.3 . . ?
C0AF C08A C0AD 111.7(11) . . ?
C38 C08A H8FA 108.6 . . ?
C38 C08A H0JA 108.6 . . ?
C38 C08A C1AA 114.5(12) . . ?
C1AA C08A H8FA 108.6 . . ?
C1AA C08A H0JA 108.6 . . ?
O00W C08B H08E 109.8 . . ?
O00W C08B H08F 109.8 . . ?
O00W C08B C08L 109.5(8) . . ?
H08E C08B H08F 108.2 . . ?
C08L C08B H08E 109.8 . . ?
C08L C08B H08F 109.8 . . ?
C075 C08C H08P 109.1 . . ?
C075 C08C H08Q 109.1 . . ?
H08P C08C H08Q 107.8 . . ?
C09G C08C C075 112.5(11) . . ?
C09G C08C H08P 109.1 . . ?
C09G C08C H08Q 109.1 . . ?
C080 C08D H3CA 109.9 . . ?
C080 C08D H1JA 109.9 . . ?
H3CA C08D H1JA 108.3 . . ?
C09P C08D C080 108.9(10) . . ?
C09P C08D H3CA 109.9 . . ?
C09P C08D H1JA 109.9 . . ?
H0EA C08E H2JA 108.1 . . ?
C097 C08E H0EA 109.5 . . ?
C097 C08E H2JA 109.5 . . ?
C09I C08E H0EA 109.5 . . ?
C09I C08E H2JA 109.5 . . ?
C09I C08E C097 110.5(9) . . ?
C07I C08F H08G 109.5 . . ?
C07I C08F H08H 109.5 . . ?
C07I C08F H08I 109.5 . . ?
H08G C08F H08H 109.5 . . ?
H08G C08F H08I 109.5 . . ?
H08H C08F H08I 109.5 . . ?
C070 C08G H08R 108.8 . . ?
C070 C08G H08S 108.8 . . ?
C070 C08G C08I 113.7(8) . . ?
H08R C08G H08S 107.7 . . ?
C08I C08G H08R 108.8 . . ?
C08I C08G H08S 108.8 . . ?
C07N C08H H4CA 108.6 . . ?
C07N C08H H3JA 108.6 . . ?
H4CA C08H H3JA 107.5 . . ?
C08T C08H C07N 114.8(9) . . ?
C08T C08H H4CA 108.6 . . ?
C08T C08H H3JA 108.6 . . ?
C08G C08I H08T 109.0 . . ?
C08G C08I H08U 109.0 . . ?
H08T C08I H08U 107.8 . . ?
C08Z C08I C08G 113.1(9) . . ?
C08Z C08I H08T 109.0 . . ?
C08Z C08I H08U 109.0 . . ?
C067 C08J H9FA 109.4 . . ?
C067 C08J H4JA 109.4 . . ?
C067 C08J C09L 111.2(9) . . ?
H9FA C08J H4JA 108.0 . . ?
C09L C08J H9FA 109.4 . . ?
C09L C08J H4JA 109.4 . . ?
C07E C08K H08V 109.5 . . ?
C07E C08K H08W 109.5 . . ?
C07E C08K H08X 110.0 . . ?
C07E C08K H08Y 110.0 . . ?
C07E C08K C0B1 110.6(10) . . ?
C07E C08K C10 108.6(13) . . ?
H08V C08K H08W 108.1 . . ?
H08X C08K H08Y 108.4 . . ?
C0B1 C08K H08V 109.5 . . ?
C0B1 C08K H08W 109.5 . . ?
C10 C08K H08X 110.0 . . ?
C10 C08K H08Y 110.0 . . ?
C08B C08L H08J 109.4 . . ?
C08B C08L H08K 109.4 . . ?
C08B C08L C0AB 111.2(10) . . ?
H08J C08L H08K 108.0 . . ?
C0AB C08L H08J 109.4 . . ?
C0AB C08L H08K 109.4 . . ?
C07F C08N H08Z 108.9 . . ?
C07F C08N H5JA 108.9 . . ?
H08Z C08N H5JA 107.7 . . ?
C09E C08N C07F 113.5(9) . . ?
C09E C08N H08Z 108.9 . . ?
C09E C08N H5JA 108.9 . . ?
C07Z C08O H5CA 108.9 . . ?
C07Z C08O H6JA 108.9 . . ?
H5CA C08O H6JA 107.7 . . ?
C09Y C08O C07Z 113.5(10) . . ?
C09Y C08O H5CA 108.9 . . ?
C09Y C08O H6JA 108.9 . . ?
C076 C08P H6CA 108.4 . . ?
C076 C08P H7JA 108.4 . . ?
C076 C08P C0A3 115.5(11) . . ?
H6CA C08P H7JA 107.5 . . ?
C0A3 C08P H6CA 108.4 . . ?
C0A3 C08P H7JA 108.4 . . ?
C05Z C08Q H7CA 108.2 . . ?
C05Z C08Q H8JA 108.2 . . ?
H7CA C08Q H8JA 107.4 . . ?
C08X C08Q C05Z 116.3(8) . . ?
C08X C08Q H7CA 108.2 . . ?
C08X C08Q H8JA 108.2 . . ?
C07C C08R H08L 108.5 . . ?
C07C C08R H08M 108.5 . . ?
H08L C08R H08M 107.5 . . ?
C09H C08R C07C 114.9(10) . . ?
C09H C08R H08L 108.5 . . ?
C09H C08R H08M 108.5 . . ?
H8CA C08S H9JA 109.5 . . ?
H8CA C08S H0KA 109.5 . . ?
H9JA C08S H0KA 109.5 . . ?
C08X C08S H8CA 109.5 . . ?
C08X C08S H9JA 109.5 . . ?
C08X C08S H0KA 109.5 . . ?
C08H C08T H9CA 109.2 . . ?
C08H C08T H1KA 109.2 . . ?
C08H C08T C0A5 112.1(10) . . ?
H9CA C08T H1KA 107.9 . . ?
C0A5 C08T H9CA 109.2 . . ?
C0A5 C08T H1KA 109.2 . . ?
C06O C08U H1EA 109.4 . . ?
C06O C08U H2KA 109.4 . . ?
C06O C08U C09I 111.3(9) . . ?
H1EA C08U H2KA 108.0 . . ?
C09I C08U H1EA 109.4 . . ?
C09I C08U H2KA 109.4 . . ?
C06O C08V H2EA 109.1 . . ?
C06O C08V H3KA 109.1 . . ?
C06O C08V C097 112.3(10) . . ?
H2EA C08V H3KA 107.9 . . ?
C097 C08V H2EA 109.1 . . ?
C097 C08V H3KA 109.1 . . ?
C07Y C08W H0DA 109.4 . . ?
C07Y C08W H4KA 109.4 . . ?
H0DA C08W H4KA 108.0 . . ?
C0A7 C08W C07Y 111.3(11) . . ?
C0A7 C08W H0DA 109.4 . . ?
C0A7 C08W H4KA 109.4 . . ?
C08Q C08X H1DA 108.3 . . ?
C08Q C08X H5KA 108.3 . . ?
C08S C08X C08Q 115.9(10) . . ?
C08S C08X H1DA 108.3 . . ?
C08S C08X H5KA 108.3 . . ?
H1DA C08X H5KA 107.4 . . ?
C087 C08Y H08N 109.0 . . ?
C087 C08Y H08O 109.0 . . ?
C087 C08Y C09T 113.0(12) . . ?
H08N C08Y H08O 107.8 . . ?
C09T C08Y H08N 109.0 . . ?
C09T C08Y H08O 109.0 . . ?
C08I C08Z H08 109.5 . . ?
C08I C08Z H6KA 109.5 . . ?
C08I C08Z H7KA 109.5 . . ?
H08 C08Z H6KA 109.5 . . ?
H08 C08Z H7KA 109.5 . . ?
H6KA C08Z H7KA 109.5 . . ?
C073 C090 H2DA 109.5 . . ?
C073 C090 H8KA 109.5 . . ?
C073 C090 H9KA 109.5 . . ?
H2DA C090 H8KA 109.5 . . ?
H2DA C090 H9KA 109.5 . . ?
H8KA C090 H9KA 109.5 . . ?
C085 C091 H09A 108.5 . . ?
C085 C091 H09B 108.5 . . ?
H09A C091 H09B 107.5 . . ?
C0A1 C091 C085 115.2(11) . . ?
C0A1 C091 H09A 108.5 . . ?
C0A1 C091 H09B 108.5 . . ?
C07J C092 H9HA 110.1 . . ?
C07J C092 H0LA 110.1 . . ?
C07J C092 C098 107.8(9) . . ?
H9HA C092 H0LA 108.5 . . ?
C098 C092 H9HA 110.1 . . ?
C098 C092 H0LA 110.1 . . ?
C067 C093 H0GA 110.0 . . ?
C067 C093 H1LA 110.0 . . ?
C067 C093 C09C 108.5(8) . . ?
H0GA C093 H1LA 108.4 . . ?
C09C C093 H0GA 110.0 . . ?
C09C C093 H1LA 110.0 . . ?
C07A C094 H3DA 109.5 . . ?
C07A C094 H2LA 109.5 . . ?
C07A C094 H3LA 109.5 . . ?
H3DA C094 H2LA 109.5 . . ?
H3DA C094 H3LA 109.5 . . ?
H2LA C094 H3LA 109.5 . . ?
N01J C095 H095 116.2 . . ?
N01J C095 C096 127.6(16) . . ?
C096 C095 H095 116.2 . . ?
C021 C096 C095 121.9(14) . . ?
C021 C096 H096 119.1 . . ?
C095 C096 H096 119.1 . . ?
C08E C097 H3EA 110.1 . . ?
C08E C097 H4LA 110.1 . . ?
C08V C097 C08E 108.1(10) . . ?
C08V C097 H3EA 110.1 . . ?
C08V C097 H4LA 110.1 . . ?
H3EA C097 H4LA 108.4 . . ?
C092 C098 H0IA 110.4 . . ?
C092 C098 H5LA 110.4 . . ?
H0IA C098 H5LA 108.6 . . ?
C09Z C098 C092 106.8(11) . . ?
C09Z C098 H0IA 110.4 . . ?
C09Z C098 H5LA 110.4 . . ?
C07R C099 H09K 108.2 . . ?
C07R C099 H09L 108.2 . . ?
H09K C099 H09L 107.4 . . ?
C0A4 C099 C07R 116.2(11) . . ?
C0A4 C099 H09K 108.2 . . ?
C0A4 C099 H09L 108.2 . . ?
H1GA C09A H6LA 108.1 . . ?
C09C C09A H1GA 109.5 . . ?
C09C C09A H6LA 109.5 . . ?
C09C C09A C09L 110.6(9) . . ?
C09L C09A H1GA 109.5 . . ?
C09L C09A H6LA 109.5 . . ?
C07S C09B H09M 108.9 . . ?
C07S C09B H09N 108.9 . . ?
H09M C09B H09N 107.7 . . ?
C09M C09B C07S 113.5(11) . . ?
C09M C09B H09M 108.9 . . ?
C09M C09B H09N 108.9 . . ?
C093 C09C H2GA 110.5 . . ?
C093 C09C H7LA 110.5 . . ?
C09A C09C C093 106.1(10) . . ?
C09A C09C H2GA 110.5 . . ?
C09A C09C H7LA 110.5 . . ?
H2GA C09C H7LA 108.7 . . ?
O01T C09D H09O 107.1 . . ?
O01T C09D H09P 107.1 . . ?
O01T C09D H09Q 112.0 . . ?
O01T C09D H09R 112.0 . . ?
O01T C09D C16 120.8(15) . . ?
O01T C09D C110 98.7(13) . . ?
H09O C09D H09P 106.8 . . ?
H09Q C09D H09R 109.7 . . ?
C16 C09D H09O 107.1 . . ?
C16 C09D H09P 107.1 . . ?
C110 C09D H09Q 112.0 . . ?
C110 C09D H09R 112.0 . . ?
C08N C09E H09S 109.6 . . ?
C08N C09E H09T 109.6 . . ?
C08N C09E C09U 110.2(10) . . ?
H09S C09E H09T 108.1 . . ?
C09U C09E H09S 109.6 . . ?
C09U C09E H09T 109.6 . . ?
C07J C09F H1IA 109.4 . . ?
C07J C09F H8LA 109.4 . . ?
C07J C09F C09X 111.3(9) . . ?
H1IA C09F H8LA 108.0 . . ?
C09X C09F H1IA 109.4 . . ?
C09X C09F H8LA 109.4 . . ?
C08C C09G H09U 109.5 . . ?
C08C C09G H09V 109.5 . . ?
C08C C09G H09W 109.5 . . ?
H09U C09G H09V 109.5 . . ?
H09U C09G H09W 109.5 . . ?
H09V C09G H09W 109.5 . . ?
C08R C09H H09C 109.5 . . ?
C08R C09H H09D 109.5 . . ?
C08R C09H H09E 109.5 . . ?
H09C C09H H09D 109.5 . . ?
H09C C09H H09E 109.5 . . ?
H09D C09H H09E 109.5 . . ?
C08E C09I C08U 110.6(10) . . ?
C08E C09I H4EA 109.5 . . ?
C08E C09I H9LA 109.5 . . ?
C08U C09I H4EA 109.5 . . ?
C08U C09I H9LA 109.5 . . ?
H4EA C09I H9LA 108.1 . . ?
C07P C09J H09X 109.5 . . ?
C07P C09J H09Y 109.5 . . ?
C07P C09J H0MA 109.5 . . ?
H09X C09J H09Y 109.5 . . ?
H09X C09J H0MA 109.5 . . ?
H09Y C09J H0MA 109.5 . . ?
C05X C09K H3GA 107.7 . . ?
C0AE C09K C05X 110.3(13) . . ?
C0AE C09K H3GA 107.7 . . ?
C0AE C09K C0AR 112.6(13) . . ?
C0AR C09K C05X 110.7(12) . . ?
C0AR C09K H3GA 107.7 . . ?
C08J C09L C09A 108.0(9) . . ?
C08J C09L H4GA 110.1 . . ?
C08J C09L H1MA 110.1 . . ?
C09A C09L H4GA 110.1 . . ?
C09A C09L H1MA 110.1 . . ?
H4GA C09L H1MA 108.4 . . ?
C09B C09M H09Z 109.2 . . ?
C09B C09M H2MA 109.2 . . ?
C09B C09M C09W 111.9(12) . . ?
H09Z C09M H2MA 107.9 . . ?
C09W C09M H09Z 109.2 . . ?
C09W C09M H2MA 109.2 . . ?
C021 C09N H5EA 117.9 . . ?
C12 C09N C021 124.1(14) . . ?
C12 C09N H5EA 117.9 . . ?
C08D C09P H4DA 109.9 . . ?
C08D C09P H3MA 109.9 . . ?
C08D C09P C0AJ 109.1(10) . . ?
H4DA C09P H3MA 108.3 . . ?
C0AJ C09P H4DA 109.9 . . ?
C0AJ C09P H3MA 109.9 . . ?
C06R C09Q H09F 108.3 . . ?
C06R C09Q H09G 108.3 . . ?
C06R C09Q C0A9 116.0(14) . . ?
H09F C09Q H09G 107.4 . . ?
C0A9 C09Q H09F 108.3 . . ?
C0A9 C09Q H09G 108.3 . . ?
N01J C09R H6EA 120.0 . . ?
C6 C09R N01J 119.9(12) . . ?
C6 C09R H6EA 120.0 . . ?
H7EA C09S H4MA 108.4 . . ?
C0A2 C09S H7EA 110.1 . . ?
C0A2 C09S H4MA 110.1 . . ?
C0A2 C09S C4 108.1(18) . . ?
C4 C09S H7EA 110.1 . . ?
C4 C09S H4MA 110.1 . . ?
C08Y C09T H09H 109.5 . . ?
C08Y C09T H09I 109.5 . . ?
C08Y C09T H09J 109.5 . . ?
H09H C09T H09I 109.5 . . ?
H09H C09T H09J 109.5 . . ?
H09I C09T H09J 109.5 . . ?
C09E C09U H09 109.5 . . ?
C09E C09U H5MA 109.5 . . ?
C09E C09U H6MA 109.5 . . ?
H09 C09U H5MA 109.5 . . ?
H09 C09U H6MA 109.5 . . ?
H5MA C09U H6MA 109.5 . . ?
C09M C09W H1AA 109.5 . . ?
C09M C09W H7MA 109.5 . . ?
C09M C09W H8MA 109.5 . . ?
H1AA C09W H7MA 109.5 . . ?
H1AA C09W H8MA 109.5 . . ?
H7MA C09W H8MA 109.5 . . ?
C09F C09X H2IA 110.2 . . ?
C09F C09X H9MA 110.2 . . ?
C09F C09X C09Z 107.3(11) . . ?
H2IA C09X H9MA 108.5 . . ?
C09Z C09X H2IA 110.2 . . ?
C09Z C09X H9MA 110.2 . . ?
C08O C09Y H5DA 109.5 . . ?
C08O C09Y H0NA 109.5 . . ?
C08O C09Y H1NA 109.5 . . ?
H5DA C09Y H0NA 109.5 . . ?
H5DA C09Y H1NA 109.5 . . ?
H0NA C09Y H1NA 109.5 . . ?
C098 C09Z C09X 109.4(10) . . ?
C098 C09Z H3IA 109.8 . . ?
C098 C09Z H2NA 109.8 . . ?
C09X C09Z H3IA 109.8 . . ?
C09X C09Z H2NA 109.8 . . ?
H3IA C09Z H2NA 108.2 . . ?
H0AA C0A0 H0AB 109.5 . . ?
H0AA C0A0 H0AC 109.5 . . ?
H0AB C0A0 H0AC 109.5 . . ?
H0AD C0A0 H0AE 109.5 . . ?
H0AD C0A0 H0AF 109.5 . . ?
H0AE C0A0 H0AF 109.5 . . ?
C0B2 C0A0 H0AA 109.5 . . ?
C0B2 C0A0 H0AB 109.5 . . ?
C0B2 C0A0 H0AC 109.5 . . ?
C102 C0A0 H0AD 109.5 . . ?
C102 C0A0 H0AE 109.5 . . ?
C102 C0A0 H0AF 109.5 . . ?
C091 C0A1 H0AG 109.0 . . ?
C091 C0A1 H0AH 109.0 . . ?
C091 C0A1 C0AT 113.1(12) . . ?
H0AG C0A1 H0AH 107.8 . . ?
C0AT C0A1 H0AG 109.0 . . ?
C0AT C0A1 H0AH 109.0 . . ?
C09S C0A2 H8EA 109.5 . . ?
C09S C0A2 H3NA 109.5 . . ?
C09S C0A2 C0AK 110.6(17) . . ?
H8EA C0A2 H3NA 108.1 . . ?
C0AK C0A2 H8EA 109.5 . . ?
C0AK C0A2 H3NA 109.5 . . ?
C08P C0A3 H0AS 109.0 . . ?
C08P C0A3 H0AT 109.0 . . ?
C08P C0A3 C0AI 112.8(12) . . ?
H0AS C0A3 H0AT 107.8 . . ?
C0AI C0A3 H0AS 109.0 . . ?
C0AI C0A3 H0AT 109.0 . . ?
C099 C0A4 H0AP 109.5 . . ?
C099 C0A4 H0AQ 109.5 . . ?
C099 C0A4 H0AR 109.5 . . ?
H0AP C0A4 H0AQ 109.5 . . ?
H0AP C0A4 H0AR 109.5 . . ?
H0AQ C0A4 H0AR 109.5 . . ?
C08T C0A5 H0AU 109.5 . . ?
C08T C0A5 H0AV 109.5 . . ?
C08T C0A5 H0AW 109.5 . . ?
H0AU C0A5 H0AV 109.5 . . ?
H0AU C0A5 H0AW 109.5 . . ?
H0AV C0A5 H0AW 109.5 . . ?
C081 C0A6 H9EA 109.1 . . ?
C081 C0A6 H4NA 109.1 . . ?
C081 C0A6 C4 112.5(14) . . ?
H9EA C0A6 H4NA 107.8 . . ?
C4 C0A6 H9EA 109.1 . . ?
C4 C0A6 H4NA 109.1 . . ?
C08W C0A7 H0AX 109.5 . . ?
C08W C0A7 H0AY 109.5 . . ?
C08W C0A7 H5NA 109.5 . . ?
H0AX C0A7 H0AY 109.5 . . ?
H0AX C0A7 H5NA 109.5 . . ?
H0AY C0A7 H5NA 109.5 . . ?
C081 C0A8 H0FA 108.7 . . ?
C081 C0A8 H6NA 108.7 . . ?
C081 C0A8 C0AQ 114.2(12) . . ?
H0FA C0A8 H6NA 107.6 . . ?
C0AQ C0A8 H0FA 108.7 . . ?
C0AQ C0A8 H6NA 108.7 . . ?
C09Q C0A9 H0AI 108.3 . . ?
C09Q C0A9 H0AJ 108.3 . . ?
H0AI C0A9 H0AJ 107.4 . . ?
C22 C0A9 C09Q 115.9(18) . . ?
C22 C0A9 H0AI 108.3 . . ?
C22 C0A9 H0AJ 108.3 . . ?
C07G C0AA H4IA 109.5 . . ?
C07G C0AA H7NA 109.5 . . ?
C07G C0AA H8NA 109.5 . . ?
H4IA C0AA H7NA 109.5 . . ?
H4IA C0AA H8NA 109.5 . . ?
H7NA C0AA H8NA 109.5 . . ?
C08L C0AB H0AK 109.1 . . ?
C08L C0AB H0AL 109.1 . . ?
H0AK C0AB H0AL 107.9 . . ?
C0B5 C0AB C08L 112.4(15) . . ?
C0B5 C0AB H0AK 109.1 . . ?
C0B5 C0AB H0AL 109.1 . . ?
C08A C0AD H5GA 109.7 . . ?
C08A C0AD H9NA 109.7 . . ?
H5GA C0AD H9NA 108.2 . . ?
C0AE C0AD C08A 110.0(13) . . ?
C0AE C0AD H5GA 109.7 . . ?
C0AE C0AD H9NA 109.7 . . ?
C09K C0AE C0AD 113.4(13) . . ?
C09K C0AE H6GA 108.9 . . ?
C09K C0AE H0OA 108.9 . . ?
C0AD C0AE H6GA 108.9 . . ?
C0AD C0AE H0OA 108.9 . . ?
H6GA C0AE H0OA 107.7 . . ?
C08A C0AF H7GA 109.1 . . ?
C08A C0AF H1OA 109.1 . . ?
C08A C0AF C0AR 112.4(13) . . ?
H7GA C0AF H1OA 107.9 . . ?
C0AR C0AF H7GA 109.1 . . ?
C0AR C0AF H1OA 109.1 . . ?
C081 C0AH H1FA 109.1 . . ?
C081 C0AH H2OA 109.1 . . ?
C081 C0AH C24 112.7(15) . . ?
H1FA C0AH H2OA 107.8 . . ?
C24 C0AH H1FA 109.1 . . ?
C24 C0AH H2OA 109.1 . . ?
C0A3 C0AI H0AZ 109.5 . . ?
C0A3 C0AI H3OA 109.5 . . ?
C0A3 C0AI H4OA 109.5 . . ?
H0AZ C0AI H3OA 109.5 . . ?
H0AZ C0AI H4OA 109.5 . . ?
H3OA C0AI H4OA 109.5 . . ?
C09P C0AJ H0A 109.5 . . ?
C09P C0AJ H5OA 109.5 . . ?
C09P C0AJ H6OA 109.5 . . ?
H0A C0AJ H5OA 109.5 . . ?
H0A C0AJ H6OA 109.5 . . ?
H5OA C0AJ H6OA 109.5 . . ?
C081 C0AK H2FA 110.1 . . ?
C081 C0AK H7OA 110.1 . . ?
C0A2 C0AK C081 107.9(12) . . ?
C0A2 C0AK H2FA 110.1 . . ?
C0A2 C0AK H7OA 110.1 . . ?
H2FA C0AK H7OA 108.4 . . ?
C0A8 C0AQ H3FA 108.1 . . ?
C0A8 C0AQ H8OA 108.1 . . ?
C0A8 C0AQ C32 116.9(15) . . ?
H3FA C0AQ H8OA 107.3 . . ?
C32 C0AQ H3FA 108.1 . . ?
C32 C0AQ H8OA 108.1 . . ?
C09K C0AR C0AF 109.2(14) . . ?
C09K C0AR H8GA 109.8 . . ?
C09K C0AR H9OA 109.8 . . ?
C0AF C0AR H8GA 109.8 . . ?
C0AF C0AR H9OA 109.8 . . ?
H8GA C0AR H9OA 108.3 . . ?
C0A1 C0AT H0AM 109.5 . . ?
C0A1 C0AT H0AN 109.5 . . ?
C0A1 C0AT H0AO 109.5 . . ?
H0AM C0AT H0AN 109.5 . . ?
H0AM C0AT H0AO 109.5 . . ?
H0AN C0AT H0AO 109.5 . . ?
F1 P6 F93 80.2(17) . . ?
F3 P6 F1 97.2(17) . . ?
F3 P6 F93 69.6(12) . . ?
F3 P6 F94 85.0(16) . . ?
F3 P6 F96 148.4(13) . . ?
F3 P6 F95 77.0(15) . . ?
F94 P6 F1 177(2) . . ?
F94 P6 F93 99.1(18) . . ?
F94 P6 F95 78.2(18) . . ?
F96 P6 F1 91.9(16) . . ?
F96 P6 F93 82.4(13) . . ?
F96 P6 F94 85.3(17) . . ?
F96 P6 F95 129.8(17) . . ?
F95 P6 F1 104.0(19) . . ?
F95 P6 F93 146.6(19) . . ?
H9GA C0AZ H0PA 107.5 . . ?
C1AA C0AZ H9GA 108.5 . . ?
C1AA C0AZ H0PA 108.5 . . ?
C9 C0AZ H9GA 108.5 . . ?
C9 C0AZ H0PA 108.5 . . ?
C9 C0AZ C1AA 115.2(18) . . ?
C078 C0B0 H0BA 108.8 . . ?
C078 C0B0 H0BB 108.8 . . ?
H0BA C0B0 H0BB 107.7 . . ?
C0B2 C0B0 C078 113.7(16) . . ?
C0B2 C0B0 H0BA 108.8 . . ?
C0B2 C0B0 H0BB 108.8 . . ?
C08K C0B1 H0BH 110.5 . . ?
C08K C0B1 H0BI 110.5 . . ?
H0BH C0B1 H0BI 108.7 . . ?
C66 C0B1 C08K 106.3(17) . . ?
C66 C0B1 H0BH 110.5 . . ?
C66 C0B1 H0BI 110.5 . . ?
C0A0 C0B2 H0BC 110.1 . . ?
C0A0 C0B2 H0BD 110.1 . . ?
C0B0 C0B2 C0A0 108.1(16) . . ?
C0B0 C0B2 H0BC 110.1 . . ?
C0B0 C0B2 H0BD 110.1 . . ?
H0BC C0B2 H0BD 108.4 . . ?
C0AB C0B5 H0BE 109.5 . . ?
C0AB C0B5 H0BF 109.5 . . ?
C0AB C0B5 H0BG 109.5 . . ?
H0BE C0B5 H0BF 109.5 . . ?
H0BE C0B5 H0BG 109.5 . . ?
H0BF C0B5 H0BG 109.5 . . ?
H0BJ C0B8 H0BK 108.3 . . ?
C38 C0B8 H0BJ 109.9 . . ?
C38 C0B8 H0BK 109.9 . . ?
C38 C0B8 C9 109.1(15) . . ?
C9 C0B8 H0BJ 109.9 . . ?
C9 C0B8 H0BK 109.9 . . ?
C07O C5 H5BC 107.3 . . ?
C07O C5 H5BD 107.3 . . ?
C07O C5 H5AA 105.0 . . ?
C07O C5 H5AB 105.0 . . ?
H5BC C5 H5BD 106.9 . . ?
H5AA C5 H5AB 105.8 . . ?
C113 C5 C07O 119.9(16) . . ?
C113 C5 H5BC 107.3 . . ?
C113 C5 H5BD 107.3 . . ?
C115 C5 C07O 129(2) . . ?
C115 C5 H5AA 105.0 . . ?
C115 C5 H5AB 105.0 . . ?
C08A C38 C0B8 112.0(14) . . ?
C08A C38 H38A 109.2 . . ?
C08A C38 H38B 109.2 . . ?
C0B8 C38 H38A 109.2 . . ?
C0B8 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
P6 F3 F93 56.0(7) . . ?
C0A9 C22 H22A 109.5 . . ?
C0A9 C22 H22B 109.5 . . ?
C0A9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C0B1 C66 H66A 109.5 . . ?
C0B1 C66 H66B 109.5 . . ?
C0B1 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C08A C1AA H1AB 110.1 . . ?
C08A C1AA H1AC 110.1 . . ?
C0AZ C1AA C08A 108.0(16) . . ?
C0AZ C1AA H1AB 110.1 . . ?
C0AZ C1AA H1AC 110.1 . . ?
H1AB C1AA H1AC 108.4 . . ?
C09D C16 H16A 112.0 . . ?
C09D C16 H16B 112.0 . . ?
C09D C16 C21 98.7(17) . . ?
H16A C16 H16B 109.7 . . ?
C21 C16 H16A 112.0 . . ?
C21 C16 H16B 112.0 . . ?
C16 C21 H21A 110.9 . . ?
C16 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C34 C21 C16 104(2) . . ?
C34 C21 H21A 110.9 . . ?
C34 C21 H21B 110.9 . . ?
C21 C34 H34A 109.5 . . ?
C21 C34 H34B 109.5 . . ?
C21 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C09S C4 H4A 109.3 . . ?
C09S C4 H4B 109.3 . . ?
C0A6 C4 C09S 111.8(17) . . ?
C0A6 C4 H4A 109.3 . . ?
C0A6 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C08K C10 H10H 106.5 . . ?
C08K C10 H10I 106.5 . . ?
H10H C10 H10I 106.5 . . ?
C23 C10 C08K 123(2) . . ?
C23 C10 H10H 106.5 . . ?
C23 C10 H10I 106.5 . . ?
C06R C13 H13A 110.6 . . ?
C06R C13 H13B 110.6 . . ?
C06R C13 C96 105.8(19) . . ?
H13A C13 H13B 108.7 . . ?
C96 C13 H13A 110.6 . . ?
C96 C13 H13B 110.6 . . ?
C13 C96 H96A 109.6 . . ?
C13 C96 H96B 109.6 . . ?
C13 C96 C100 110(2) . . ?
H96A C96 H96B 108.2 . . ?
C100 C96 H96A 109.6 . . ?
C100 C96 H96B 109.6 . . ?
C96 C100 H10A 109.5 . . ?
C96 C100 H10B 109.5 . . ?
C96 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C05X C9 C0B8 106.4(14) . . ?
C05X C9 H9 110.4 . . ?
C0AZ C9 C05X 109.9(18) . . ?
C0AZ C9 C0B8 109.2(15) . . ?
C0AZ C9 H9 110.4 . . ?
C0B8 C9 H9 110.4 . . ?
C021 C6 H6 121.7 . . ?
C09R C6 C021 116.6(13) . . ?
C09R C6 H6 121.7 . . ?
C021 C7 H7 118.8 . . ?
C14 C7 C021 122.4(12) . . ?
C14 C7 H7 118.8 . . ?
N01J C12 C09N 123.2(12) . . ?
N01J C12 H12 118.4 . . ?
C09N C12 H12 118.4 . . ?
N01J C14 H14 121.3 . . ?
C7 C14 N01J 117.5(13) . . ?
C7 C14 H14 121.3 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C0AH C24 H24A 109.5 . . ?
C0AH C24 H24B 109.5 . . ?
C0AH C24 C32 110.7(19) . . ?
H24A C24 H24B 108.1 . . ?
C32 C24 H24A 109.5 . . ?
C32 C24 H24B 109.5 . . ?
C0AQ C32 C24 107.0(16) . . ?
C0AQ C32 H32A 110.3 . . ?
C0AQ C32 H32B 110.3 . . ?
C24 C32 H32A 110.3 . . ?
C24 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
C078 C101 H10D 111.6 . . ?
C078 C101 H10E 111.6 . . ?
H10D C101 H10E 109.4 . . ?
C102 C101 C078 101.1(18) . . ?
C102 C101 H10D 111.6 . . ?
C102 C101 H10E 111.6 . . ?
C0A0 C102 H10F 110.9 . . ?
C0A0 C102 H10G 110.9 . . ?
C101 C102 C0A0 104(2) . . ?
C101 C102 H10F 110.9 . . ?
C101 C102 H10G 110.9 . . ?
H10F C102 H10G 108.9 . . ?
N73 C107 C106 168(3) . . ?
P6 F93 F3 54.4(7) . . ?
C107 C106 H10J 109.5 . . ?
C107 C106 H10K 109.5 . . ?
C107 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
H11K C111 H11L 108.2 . . ?
C110 C111 H11K 109.7 . . ?
C110 C111 H11L 109.7 . . ?
C112 C111 H11K 109.7 . . ?
C112 C111 H11L 109.7 . . ?
C112 C111 C110 110(3) . . ?
C09D C110 H11M 109.1 . . ?
C09D C110 H11N 109.1 . . ?
C111 C110 C09D 113(3) . . ?
C111 C110 H11M 109.1 . . ?
C111 C110 H11N 109.1 . . ?
H11M C110 H11N 107.8 . . ?
C111 C112 H11O 109.5 . . ?
C111 C112 H11P 109.5 . . ?
C111 C112 H11Q 109.5 . . ?
H11O C112 H11P 109.5 . . ?
H11O C112 H11Q 109.5 . . ?
H11P C112 H11Q 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
C5 C113 C114 105.9(19) . . ?
C5 C113 H11D 110.6 . . ?
C5 C113 H11E 110.6 . . ?
C114 C113 H11D 110.6 . . ?
C114 C113 H11E 110.6 . . ?
H11D C113 H11E 108.7 . . ?
C5 C115 H11F 109.3 . . ?
C5 C115 H11G 109.3 . . ?
C5 C115 C116 112(3) . . ?
H11F C115 H11G 107.9 . . ?
C116 C115 H11F 109.3 . . ?
C116 C115 H11G 109.3 . . ?
C115 C116 H11H 109.5 . . ?
C115 C116 H11I 109.5 . . ?
C115 C116 H11J 109.5 . . ?
H11H C116 H11I 109.5 . . ?
H11H C116 H11J 109.5 . . ?
H11I C116 H11J 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
O008 C02D C02K C03N 2.7(9) . . . . ?
O008 C02D C02K C03R 179.6(6) . . . . ?
O008 C02D C03W C033 -177.2(6) . . . . ?
O008 C057 C05U C07I 69.4(9) . . . . ?
O009 C01W C01X C01P -175.8(6) . . . . ?
O009 C01W C01X C044 8.5(10) . . . . ?
O009 C05L C07Z C08O -69.3(11) . . . . ?
O00A C022 C024 C02Q 173.2(6) . . . . ?
O00A C022 C024 C037 -0.9(9) . . . . ?
O00A C022 C03Q C03E -175.2(6) . . . . ?
O00A C05Z C08Q C08X 68.9(10) . . . . ?
O00B C01Z C02P O00O 4.3(11) . . . . ?
O00B C01Z C02P C03Z -173.9(7) . . . . ?
O00B C01Z C02W C02C -179.9(6) . . . . ?
O00B C01Z C02W C04E 6.0(12) . . . . ?
O00E C01R C01U C01O -178.8(6) . . . . ?
O00E C01R C01U C055 -4.8(11) . . . . ?
O00E C01R C01W O009 -2.6(10) . . . . ?
O00E C01R C01W C01X 174.5(6) . . . . ?
O00E C05A C06K C07A -172.5(7) . . . . ?
O00H C029 C02F O010 -3.9(11) . . . . ?
O00H C029 C02F C02I 177.4(7) . . . . ?
O00H C029 C039 C01Y -175.2(7) . . . . ?
O00H C029 C039 C03C 11.1(11) . . . . ?
O00H C070 C08G C08I -68.7(10) . . . . ?
O00I C02X C038 C03V -179.5(6) . . . . ?
O00I C02X C038 C05S -3.7(11) . . . . ?
O00L C02O C02V O00N 2.5(10) . . . . ?
O00L C02O C02V C04B 174.0(7) . . . . ?
O00L C02O C043 C042 -178.4(6) . . . . ?
O00L C02O C043 C06I -5.0(11) . . . . ?
O00L C07E C08K C0B1 -63.0(13) . . . . ?
O00L C07E C08K C10 78.7(14) . . . . ?
O00M C04Y C05C C02U 112.9(8) . . . . ?
O00M C04Y C05C C046 -63.8(9) . . . . ?
O00N C02V C04B C054 175.3(6) . . . . ?
O00N C02V C04B C06G -3.5(11) . . . . ?
O00N C05P C07R C099 64.0(9) . . . . ?
O00O C02P C03Z C02E 175.5(7) . . . . ?
O00O C02P C03Z C053 -6.7(12) . . . . ?
O00O C07O C5 C113 61(2) . . . . ?
O00O C07O C5 C115 -38(4) . . . . ?
O00Q C020 C02M C04H 179.8(6) . . . . ?
O00Q C020 C02M C04V -5.9(10) . . . . ?
O00Q C020 C02N O00W 3.6(10) . . . . ?
O00Q C020 C02N C03M 175.1(6) . . . . ?
O00Q C06R C09Q C0A9 73.9(13) . . . . ?
O00Q C06R C13 C96 72(2) . . . . ?
O00T C05M C05O C051 -81.0(8) . . . . ?
O00T C05M C05O C06P 94.8(8) . . . . ?
O00W C02N C03M C03X 176.5(6) . . . . ?
O00W C02N C03M C06E -1.1(11) . . . . ?
O00W C08B C08L C0AB 57.7(13) . . . . ?
O00X C07F C08N C09E 56.4(11) . . . . ?
O00Y C040 C045 C02R -175.9(6) . . . . ?
O00Y C040 C045 C04P -1.3(10) . . . . ?
O00Y C040 C04L C02H 176.6(7) . . . . ?
O00Y C069 C071 C07P 178.5(7) . . . . ?
O00Z C02U C02X O00I 0.9(9) . . . . ?
O00Z C02U C02X C038 -174.2(6) . . . . ?
O00Z C02U C05C C046 178.2(6) . . . . ?
O00Z C02U C05C C04Y 1.4(11) . . . . ?
O00Z C068 C07Y C08W 64.6(11) . . . . ?
O010 C02F C02I C02G -179.5(7) . . . . ?
O010 C02F C02I C05W -5.1(12) . . . . ?
O010 C06B C075 C08C -175.4(7) . . . . ?
O011 C04G C04N C04R -176.8(6) . . . . ?
O011 C04G C04N C05T -1.2(10) . . . . ?
O011 C04G C04X C04K 177.8(6) . . . . ?
O011 C07N C08H C08T -55.5(11) . . . . ?
N014 C01V C027 C01Q 1.2(11) . . . . ?
N014 C03K C060 C06H -70.9(9) . . . . ?
N014 C03K C060 C07H 167.5(7) . . . . ?
O015 C052 C05B C03D -176.1(6) . . . . ?
O015 C052 C05B C061 -2.2(11) . . . . ?
O015 C052 C06M C05I 177.4(7) . . . . ?
O015 C076 C08P C0A3 176.2(10) . . . . ?
O017 C078 C0B0 C0B2 -61.4(17) . . . . ?
O017 C078 C101 C102 65(2) . . . . ?
O019 C04J C062 C05Q 178.2(7) . . . . ?
O019 C07S C09B C09M -179.9(9) . . . . ?
O01A C04U C06D C050 179.1(7) . . . . ?
O01A C06L C087 C08Y 177.9(9) . . . . ?
N01B C06Y C07J C092 -173.7(9) . . . . ?
N01B C06Y C07J C09F 65.8(12) . . . . ?
N01B C079 C07L C026 0.2(18) . . . . ?
N01B C07X C089 C026 -3.6(18) . . . . ?
O01C C05E C064 C059 -178.5(7) . . . . ?
O01C C085 C091 C0A1 -69.2(14) . . . . ?
N01E C03B C03H C025 -1.0(12) . . . . ?
N01E C05H C06O C08U -164.4(8) . . . . ?
N01E C05H C06O C08V 71.5(10) . . . . ?
N01G C05X C09K C0AE 73.5(15) . . . . ?
N01G C05X C09K C0AR -161.2(12) . . . . ?
N01G C05X C9 C0AZ -76.4(15) . . . . ?
N01G C05X C9 C0B8 165.5(12) . . . . ?
O01I C05F C06C C065 -179.2(7) . . . . ?
O01I C080 C08D C09P 68.4(13) . . . . ?
N01J C07M C081 C0A6 -65.6(14) . . . . ?
N01J C07M C081 C0A8 61.7(16) . . . . ?
N01J C07M C081 C0AH -153.3(10) . . . . ?
N01J C07M C081 C0AK 159.6(10) . . . . ?
N01J C095 C096 C021 -2(3) . . . . ?
N01J C09R C6 C021 -4(3) . . . . ?
C01O C01P C01X C01W -6.7(10) . . . . ?
C01O C01P C01X C044 169.0(6) . . . . ?
C01O C01P C03G C03T 1.1(11) . . . . ?
C01O C01U C055 O00G 61.8(9) . . . . ?
C01O C02L C04I C03T -1.9(11) . . . . ?
C01P C01O C01U C01R 1.3(10) . . . . ?
C01P C01O C01U C055 -172.7(6) . . . . ?
C01P C01O C02L C04I 2.0(11) . . . . ?
C01P C01X C044 O00S -66.4(8) . . . . ?
C01P C03G C03T C04I -1.0(12) . . . . ?
C01Q C026 C07L C079 -179.6(9) . . . . ?
C01Q C026 C089 C07X -178.8(9) . . . . ?
C01Q C02J C02Y N014 1.0(12) . . . . ?
C01R O00E C05A C06K -155.0(7) . . . . ?
C01R C01U C055 O00G -112.1(7) . . . . ?
C01R C01W C01X C01P 7.3(10) . . . . ?
C01R C01W C01X C044 -168.5(6) . . . . ?
C01S C028 C02A C03F 175.6(7) . . . . ?
C01S C028 C031 C032 -176.8(7) . . . . ?
C01S C074 C07D N018 3.2(19) . . . . ?
C01S C07V C082 N018 -1.3(19) . . . . ?
O01T C06P C077 C05V 179.7(7) . . . . ?
O01T C09D C16 C21 81(2) . . . . ?
O01T C09D C110 C111 -169(3) . . . . ?
C01U C01O C01P C01X 2.3(10) . . . . ?
C01U C01O C01P C03G -179.9(6) . . . . ?
C01U C01O C02L C04I -179.7(7) . . . . ?
C01U C01R C01W O009 179.3(6) . . . . ?
C01U C01R C01W C01X -3.6(11) . . . . ?
C01V N014 C02Y C02J -3.3(11) . . . . ?
C01V N014 C03K C060 -80.4(9) . . . . ?
C01W O009 C05L C07Z -178.7(6) . . . . ?
C01W C01R C01U C01O -0.7(11) . . . . ?
C01W C01R C01U C055 173.3(6) . . . . ?
C01W C01X C044 O00S 109.3(7) . . . . ?
C01X C01P C03G C03T 178.9(7) . . . . ?
C01Y C02G C02I C02F 2.0(11) . . . . ?
C01Y C02G C02I C05W -172.4(7) . . . . ?
C01Y C02G C04C C058 0.8(12) . . . . ?
C01Y C02T C04T C058 -1.1(12) . . . . ?
C01Y C039 C03C O00F -66.0(9) . . . . ?
C01Z O00B C07K C07C 174.5(7) . . . . ?
C01Z C02P C03Z C02E -6.3(12) . . . . ?
C01Z C02P C03Z C053 171.5(7) . . . . ?
C01Z C02W C04E O00K 110.3(8) . . . . ?
C020 O00Q C06R C09Q -169.8(10) . . . . ?
C020 O00Q C06R C13 161.6(15) . . . . ?
C020 C02M C04H C03X 4.9(10) . . . . ?
C020 C02M C04H C04S -174.2(7) . . . . ?
C020 C02M C04V O00J -118.3(7) . . . . ?
C020 C02N C03M C03X 5.3(11) . . . . ?
C020 C02N C03M C06E -172.3(7) . . . . ?
C021 C025 C02B C034 -175.8(7) . . . . ?
C021 C025 C03H C03B 177.2(7) . . . . ?
C021 C09N C12 N01J -3(3) . . . . ?
C021 C7 C14 N01J 0(3) . . . . ?
C022 O00A C05Z C08Q 165.6(6) . . . . ?
C022 C024 C02Q C03S 2.6(10) . . . . ?
C022 C024 C02Q C065 -175.6(6) . . . . ?
C022 C024 C037 O00D 99.8(7) . . . . ?
C023 C035 C050 C06D 179.3(7) . . . . ?
C024 C022 C03Q C03E 1.4(10) . . . . ?
C024 C02Q C03S C03E 0.4(10) . . . . ?
C024 C02Q C03S C047 -177.3(6) . . . . ?
C024 C02Q C065 C06C 177.2(7) . . . . ?
C025 C021 C096 C095 -178.7(13) . . . . ?
C025 C021 C09N C12 -179.2(15) . . . . ?
C025 C021 C6 C09R -177.8(14) . . . . ?
C025 C021 C7 C14 -179.5(15) . . . . ?
C025 C02B C034 N01E -1.9(12) . . . . ?
C026 C01Q C027 C01V 173.3(6) . . . . ?
C026 C01Q C02J C02Y -174.3(7) . . . . ?
C027 C01Q C026 C07L 17.4(12) . . . . ?
C027 C01Q C026 C089 -162.6(8) . . . . ?
C027 C01Q C02J C02Y 2.4(11) . . . . ?
C028 C01S C074 C07D 179.3(10) . . . . ?
C028 C01S C07V C082 179.8(10) . . . . ?
C028 C02A C03F N01G 2.0(11) . . . . ?
C028 C031 C032 N01G 0.3(12) . . . . ?
C029 O00H C070 C08G -177.5(6) . . . . ?
C029 C02F C02I C02G -0.8(12) . . . . ?
C029 C02F C02I C05W 173.5(7) . . . . ?
C029 C039 C03C O00F 107.7(8) . . . . ?
C02A C028 C031 C032 2.7(11) . . . . ?
C02B C025 C03H C03B -2.6(11) . . . . ?
C02C C02E C03A C05G 0.2(11) . . . . ?
C02C C02E C03Z C02P 2.5(11) . . . . ?
C02C C02E C03Z C053 -175.2(7) . . . . ?
C02C C02W C04E O00K -64.0(8) . . . . ?
C02C C03P C05N C05G 0.9(12) . . . . ?
C02D O008 C057 C05U -180.0(6) . . . . ?
C02D C02K C03N O00J 106.4(7) . . . . ?
C02D C02K C03R C036 -3.6(9) . . . . ?
C02D C02K C03R C059 180.0(6) . . . . ?
C02E C02C C02W C01Z -6.1(11) . . . . ?
C02E C02C C02W C04E 168.3(6) . . . . ?
C02E C02C C03P C05N -0.7(11) . . . . ?
C02E C03A C05G C05N 0.0(12) . . . . ?
C02E C03Z C053 O00P 66.1(9) . . . . ?
C02F O010 C06B C075 -161.6(7) . . . . ?
C02F C029 C039 C01Y 4.9(11) . . . . ?
C02F C029 C039 C03C -168.8(7) . . . . ?
C02F C02I C05W O00T -111.9(8) . . . . ?
C02G C01Y C02T C04T 1.9(11) . . . . ?
C02G C01Y C039 C029 -3.8(11) . . . . ?
C02G C01Y C039 C03C 170.0(6) . . . . ?
C02G C02I C05W O00T 62.4(9) . . . . ?
C02G C04C C058 C04T 0.1(13) . . . . ?
C02I C02G C04C C058 -179.2(8) . . . . ?
C02J C01Q C026 C07L -166.0(9) . . . . ?
C02J C01Q C026 C089 13.9(11) . . . . ?
C02J C01Q C027 C01V -3.4(10) . . . . ?
C02K C02D C03W C033 1.6(10) . . . . ?
C02K C03R C059 C064 176.9(7) . . . . ?
C02L C01O C01P C01X -179.4(6) . . . . ?
C02L C01O C01P C03G -1.5(10) . . . . ?
C02L C01O C01U C01R -177.0(7) . . . . ?
C02L C01O C01U C055 9.0(10) . . . . ?
C02M C020 C02N O00W -171.9(6) . . . . ?
C02M C020 C02N C03M -0.4(11) . . . . ?
C02M C04H C04S C05J 179.3(7) . . . . ?
C02N O00W C08B C08L -174.6(8) . . . . ?
C02N C020 C02M C04H -4.8(10) . . . . ?
C02N C020 C02M C04V 169.5(6) . . . . ?
C02N C03M C03X C04H -5.1(11) . . . . ?
C02N C03M C03X C06A 175.8(7) . . . . ?
C02N C03M C06E O00V 114.1(8) . . . . ?
C02O O00L C07E C08K -169.7(8) . . . . ?
C02O C02V C04B C054 4.1(12) . . . . ?
C02O C02V C04B C06G -174.7(7) . . . . ?
C02O C043 C06I O00U -113.2(8) . . . . ?
C02P O00O C07O C5 177.9(10) . . . . ?
C02P C01Z C02W C02C 2.4(11) . . . . ?
C02P C01Z C02W C04E -171.7(7) . . . . ?
C02P C03Z C053 O00P -111.6(8) . . . . ?
C02Q C024 C037 O00D -74.3(8) . . . . ?
C02Q C03S C047 C05D 175.2(6) . . . . ?
C02Q C03S C047 C05F -0.4(10) . . . . ?
C02Q C065 C06C C05F 0.4(12) . . . . ?
C02R C045 C04P O00F 79.6(8) . . . . ?
C02R C05Q C062 C04J 0.1(11) . . . . ?
C02T C01Y C02G C02I 178.2(6) . . . . ?
C02T C01Y C02G C04C -1.7(10) . . . . ?
C02T C01Y C039 C029 178.4(7) . . . . ?
C02T C01Y C039 C03C -7.9(11) . . . . ?
C02T C04T C058 C04C 0.1(13) . . . . ?
C02U O00Z C068 C07Y -172.4(7) . . . . ?
C02U C02X C038 C03V -4.7(11) . . . . ?
C02U C02X C038 C05S 171.1(6) . . . . ?
C02V O00N C05P C07R -171.8(7) . . . . ?
C02V C02O C043 C042 -3.3(11) . . . . ?
C02V C02O C043 C06I 170.0(7) . . . . ?
C02V C04B C054 C042 -2.7(11) . . . . ?
C02V C04B C054 C06F 177.5(7) . . . . ?
C02V C04B C06G O00R 112.2(8) . . . . ?
C02W C01Z C02P O00O -177.9(7) . . . . ?
C02W C01Z C02P C03Z 3.9(12) . . . . ?
C02W C02C C02E C03A -177.2(6) . . . . ?
C02W C02C C02E C03Z 3.6(10) . . . . ?
C02W C02C C03P C05N 176.5(7) . . . . ?
C02X O00I C06Z C06W -169.3(6) . . . . ?
C02X C02U C05C C046 4.5(11) . . . . ?
C02X C02U C05C C04Y -172.3(6) . . . . ?
C02X C038 C03V C046 5.1(11) . . . . ?
C02X C038 C03V C06J -175.3(7) . . . . ?
C02X C038 C05S O00D -116.9(7) . . . . ?
C02Y N014 C01V C027 2.3(11) . . . . ?
C02Y N014 C03K C060 100.3(8) . . . . ?
C02Z C035 C050 C06D 0.4(11) . . . . ?
C02Z C03O C048 C04D 1.2(11) . . . . ?
C02Z C04F C04U O01A 179.8(6) . . . . ?
C02Z C04F C04U C06D -1.8(10) . . . . ?
C02Z C04F C05R O00K 79.9(8) . . . . ?
C030 C03J C049 O00X 172.5(6) . . . . ?
C030 C03J C049 C041 -4.2(10) . . . . ?
C030 C03J C04Z O00U -75.1(8) . . . . ?
C030 C051 C05O C05M 174.8(6) . . . . ?
C030 C051 C05O C06P -1.1(10) . . . . ?
C030 C05V C077 C06P -0.5(12) . . . . ?
C031 C028 C02A C03F -3.8(10) . . . . ?
C032 N01G C03F C02A 1.1(11) . . . . ?
C032 N01G C05X C09K 73.6(12) . . . . ?
C032 N01G C05X C9 104.9(12) . . . . ?
C033 C036 C03I C05E -179.6(7) . . . . ?
C033 C036 C03I C066 -5.1(10) . . . . ?
C033 C036 C03R C02K 4.1(9) . . . . ?
C033 C036 C03R C059 -179.3(6) . . . . ?
C034 N01E C03B C03H 3.4(11) . . . . ?
C034 N01E C05H C06O 86.5(10) . . . . ?
C035 C023 C04D O017 -174.7(6) . . . . ?
C035 C023 C04D C048 4.8(10) . . . . ?
C035 C023 C04W O00V 79.9(8) . . . . ?
C035 C02Z C03O C048 -0.5(10) . . . . ?
C035 C02Z C04F C04U 2.1(10) . . . . ?
C035 C02Z C04F C05R -173.1(6) . . . . ?
C035 C050 C06D C04U -0.1(12) . . . . ?
C036 C033 C03W C02D -1.0(11) . . . . ?
C036 C03I C05E O01C 178.6(6) . . . . ?
C036 C03I C05E C064 -2.7(11) . . . . ?
C036 C03I C066 O00P -75.9(9) . . . . ?
C036 C03R C059 C064 0.4(10) . . . . ?
C037 O00D C05S C038 173.8(6) . . . . ?
C037 C024 C02Q C03S 176.7(6) . . . . ?
C037 C024 C02Q C065 -1.6(10) . . . . ?
C038 C03V C046 C04M 177.8(7) . . . . ?
C038 C03V C046 C05C -0.8(11) . . . . ?
C038 C03V C06J C06T 179.3(8) . . . . ?
C039 C01Y C02G C02I 0.3(10) . . . . ?
C039 C01Y C02G C04C -179.7(7) . . . . ?
C039 C01Y C02T C04T 179.9(7) . . . . ?
C039 C029 C02F O010 176.0(7) . . . . ?
C039 C029 C02F C02I -2.7(12) . . . . ?
C03A C02E C03Z C02P -176.6(7) . . . . ?
C03A C02E C03Z C053 5.6(11) . . . . ?
C03A C05G C05N C03P -0.6(12) . . . . ?
C03B N01E C034 C02B -1.8(11) . . . . ?
C03B N01E C05H C06O -93.0(9) . . . . ?
C03C O00F C04P C045 -170.7(6) . . . . ?
C03D C04K C04X C04G -2.1(11) . . . . ?
C03D C04R C05I C06M -0.2(11) . . . . ?
C03D C05B C061 O00S 78.7(9) . . . . ?
C03E C03S C047 C05D -2.4(10) . . . . ?
C03E C03S C047 C05F -178.0(7) . . . . ?
C03F N01G C032 C031 -2.3(11) . . . . ?
C03F N01G C05X C09K -109.0(11) . . . . ?
C03F N01G C05X C9 -77.6(13) . . . . ?
C03G C01P C01X C01W 175.5(7) . . . . ?
C03G C01P C01X C044 -8.8(10) . . . . ?
C03G C03T C04I C02L 1.5(12) . . . . ?
C03H C025 C02B C034 4.1(11) . . . . ?
C03I C036 C03R C02K -176.8(6) . . . . ?
C03I C036 C03R C059 -0.2(9) . . . . ?
C03I C05E C064 C059 2.9(12) . . . . ?
C03J C030 C051 C03L 0.4(10) . . . . ?
C03J C030 C051 C05O -177.8(6) . . . . ?
C03J C030 C05V C077 178.6(7) . . . . ?
C03K N014 C01V C027 -177.0(7) . . . . ?
C03K N014 C02Y C02J 176.0(7) . . . . ?
C03K C060 C06H C07Q -178.2(7) . . . . ?
C03K C060 C07H C07U 178.1(8) . . . . ?
C03L C041 C049 O00X -173.8(6) . . . . ?
C03L C041 C049 C03J 2.7(10) . . . . ?
C03L C051 C05O C05M -3.3(10) . . . . ?
C03L C051 C05O C06P -179.1(7) . . . . ?
C03M C03X C04H C02M 0.1(11) . . . . ?
C03M C03X C04H C04S 179.1(7) . . . . ?
C03M C03X C06A C06S -179.1(8) . . . . ?
C03N O00J C04V C02M 167.7(6) . . . . ?
C03N C02K C03R C036 173.3(6) . . . . ?
C03N C02K C03R C059 -3.2(10) . . . . ?
C03O C02Z C035 C023 1.8(10) . . . . ?
C03O C02Z C035 C050 -179.2(6) . . . . ?
C03O C02Z C04F C04U 179.9(7) . . . . ?
C03O C02Z C04F C05R 4.6(10) . . . . ?
C03O C048 C04D O017 176.0(7) . . . . ?
C03O C048 C04D C023 -3.4(10) . . . . ?
C03P C02C C02E C03A 0.1(10) . . . . ?
C03P C02C C02E C03Z -179.0(7) . . . . ?
C03P C02C C02W C01Z 176.7(7) . . . . ?
C03P C02C C02W C04E -8.9(10) . . . . ?
C03Q C022 C024 C02Q -3.5(10) . . . . ?
C03Q C022 C024 C037 -177.6(6) . . . . ?
C03Q C03E C03S C02Q -2.6(10) . . . . ?
C03Q C03E C03S C047 175.0(6) . . . . ?
C03R C02K C03N O00J -70.4(8) . . . . ?
C03R C036 C03I C05E 1.3(10) . . . . ?
C03R C036 C03I C066 175.8(6) . . . . ?
C03R C059 C064 C05E -1.7(12) . . . . ?
C03S C02Q C065 C06C -1.1(11) . . . . ?
C03S C03E C03Q C022 1.8(11) . . . . ?
C03S C047 C05D O00G -79.3(8) . . . . ?
C03S C047 C05F O01I 179.2(6) . . . . ?
C03S C047 C05F C06C -0.3(11) . . . . ?
C03U C04J C062 C05Q -1.3(11) . . . . ?
C03V C038 C05S O00D 58.9(9) . . . . ?
C03V C046 C04M C06U 3.1(12) . . . . ?
C03V C046 C05C C02U -3.9(11) . . . . ?
C03V C046 C05C C04Y 172.8(7) . . . . ?
C03V C06J C06T C06U 2.8(14) . . . . ?
C03W C02D C02K C03N -176.1(6) . . . . ?
C03W C02D C02K C03R 0.7(10) . . . . ?
C03W C033 C036 C03I 179.1(7) . . . . ?
C03W C033 C036 C03R -1.8(10) . . . . ?
C03X C03M C06E O00V -63.5(9) . . . . ?
C03X C04H C04S C05J 0.2(11) . . . . ?
C03X C06A C06S C05J -0.3(13) . . . . ?
C03Z C02E C03A C05G 179.4(7) . . . . ?
C040 O00Y C069 C071 -176.1(6) . . . . ?
C040 C045 C04P O00F -94.9(8) . . . . ?
C041 C03L C051 C030 -2.0(10) . . . . ?
C041 C03L C051 C05O 176.1(7) . . . . ?
C042 C043 C06I O00U 60.1(9) . . . . ?
C042 C054 C06F C06X 0.6(12) . . . . ?
C042 C05Y C07B C06X 1.8(14) . . . . ?
C043 C02O C02V O00N -172.7(6) . . . . ?
C043 C02O C02V C04B -1.1(12) . . . . ?
C043 C042 C054 C04B -1.7(11) . . . . ?
C043 C042 C054 C06F 178.1(7) . . . . ?
C043 C042 C05Y C07B -179.3(8) . . . . ?
C044 O00S C061 C05B -171.1(7) . . . . ?
C045 C02R C04O C02H 1.9(10) . . . . ?
C045 C02R C04O C03U 178.6(6) . . . . ?
C045 C02R C05Q C062 -178.3(7) . . . . ?
C045 C040 C04L C02H -1.1(11) . . . . ?
C046 C03V C06J C06T -1.1(12) . . . . ?
C046 C04M C06U C06T -1.4(13) . . . . ?
C047 C05F C06C C065 0.3(12) . . . . ?
C049 O00X C07F C08N 169.8(7) . . . . ?
C049 C03J C04Z O00U 99.6(8) . . . . ?
C04B C054 C06F C06X -179.5(8) . . . . ?
C04C C02G C02I C02F -178.1(8) . . . . ?
C04C C02G C02I C05W 7.5(11) . . . . ?
C04D O017 C078 C0B0 -162.7(9) . . . . ?
C04D O017 C078 C101 159.0(10) . . . . ?
C04D C023 C035 C02Z -4.1(10) . . . . ?
C04D C023 C035 C050 177.0(7) . . . . ?
C04D C023 C04W O00V -93.4(8) . . . . ?
C04E O00K C05R C04F -173.9(6) . . . . ?
C04F C02Z C035 C023 179.7(6) . . . . ?
C04F C02Z C035 C050 -1.4(10) . . . . ?
C04F C02Z C03O C048 -178.3(6) . . . . ?
C04F C04U C06D C050 0.8(12) . . . . ?
C04G O011 C07N C08H -175.6(6) . . . . ?
C04G C04N C04R C03D 0.0(11) . . . . ?
C04G C04N C04R C05I 176.2(7) . . . . ?
C04G C04N C05T O00M -102.3(8) . . . . ?
C04H C02M C04V O00J 55.9(9) . . . . ?
C04H C03X C06A C06S 1.7(12) . . . . ?
C04H C04S C05J C06S 1.3(12) . . . . ?
C04J O019 C07S C09B 171.1(7) . . . . ?
C04J C03U C04O C02H 175.9(7) . . . . ?
C04J C03U C04O C02R -0.6(10) . . . . ?
C04J C03U C05K O00R -98.5(8) . . . . ?
C04K C03D C04R C04N -3.0(10) . . . . ?
C04K C03D C04R C05I -179.4(7) . . . . ?
C04K C03D C05B C052 178.7(7) . . . . ?
C04K C03D C05B C061 4.8(10) . . . . ?
C04L C02H C04O C02R -1.1(11) . . . . ?
C04L C02H C04O C03U -177.7(7) . . . . ?
C04L C040 C045 C02R 1.8(10) . . . . ?
C04L C040 C045 C04P 176.4(6) . . . . ?
C04M C046 C05C C02U 177.5(7) . . . . ?
C04M C046 C05C C04Y -5.8(11) . . . . ?
C04N C04G C04X C04K -1.1(10) . . . . ?
C04N C04R C05I C06M -176.5(7) . . . . ?
C04O C02H C04L C040 0.7(11) . . . . ?
C04O C02R C045 C040 -2.3(10) . . . . ?
C04O C02R C045 C04P -176.8(6) . . . . ?
C04O C02R C05Q C062 0.7(10) . . . . ?
C04O C03U C04J O019 -178.0(6) . . . . ?
C04O C03U C04J C062 1.5(10) . . . . ?
C04O C03U C05K O00R 75.3(9) . . . . ?
C04P O00F C03C C039 -174.9(6) . . . . ?
C04R C03D C04K C04X 4.1(11) . . . . ?
C04R C03D C05B C052 -2.3(11) . . . . ?
C04R C03D C05B C061 -176.3(6) . . . . ?
C04R C04N C05T O00M 73.3(9) . . . . ?
C04R C05I C06M C052 -0.5(11) . . . . ?
C04S C05J C06S C06A -1.2(13) . . . . ?
C04U O01A C06L C087 174.1(7) . . . . ?
C04U C04F C05R O00K -95.3(8) . . . . ?
C04V O00J C03N C02K 178.6(6) . . . . ?
C04V C02M C04H C03X -169.3(7) . . . . ?
C04V C02M C04H C04S 11.6(11) . . . . ?
C04W O00V C06E C03M -172.8(7) . . . . ?
C04W C023 C035 C02Z -177.3(6) . . . . ?
C04W C023 C035 C050 3.8(10) . . . . ?
C04W C023 C04D O017 -1.5(10) . . . . ?
C04W C023 C04D C048 178.0(6) . . . . ?
C04X C04G C04N C04R 2.1(11) . . . . ?
C04X C04G C04N C05T 177.8(6) . . . . ?
C04Y O00M C05T C04N -179.0(7) . . . . ?
C04Z O00U C06I C043 172.6(6) . . . . ?
C04Z C03J C049 O00X -2.4(10) . . . . ?
C04Z C03J C049 C041 -179.1(6) . . . . ?
C051 C030 C03J C049 2.7(10) . . . . ?
C051 C030 C03J C04Z 177.5(6) . . . . ?
C051 C030 C05V C077 -0.6(11) . . . . ?
C051 C03L C041 C049 0.5(11) . . . . ?
C051 C05O C06P O01T -178.9(7) . . . . ?
C051 C05O C06P C077 0.0(11) . . . . ?
C052 O015 C076 C08P -175.0(7) . . . . ?
C052 C05B C061 O00S -95.2(9) . . . . ?
C053 O00P C066 C03I 165.2(7) . . . . ?
C054 C042 C043 C02O 4.7(11) . . . . ?
C054 C042 C043 C06I -168.8(7) . . . . ?
C054 C042 C05Y C07B -0.9(12) . . . . ?
C054 C04B C06G O00R -66.6(9) . . . . ?
C054 C06F C06X C07B 0.2(14) . . . . ?
C055 O00G C05D C047 171.4(6) . . . . ?
C057 O008 C02D C02K -172.8(6) . . . . ?
C057 O008 C02D C03W 6.0(9) . . . . ?
C057 C05U C07I C08F 175.4(8) . . . . ?
C05A O00E C01R C01U -96.8(8) . . . . ?
C05A O00E C01R C01W 85.0(8) . . . . ?
C05A C06K C07A C094 -179.9(9) . . . . ?
C05B C03D C04K C04X -176.9(7) . . . . ?
C05B C03D C04R C04N 178.0(7) . . . . ?
C05B C03D C04R C05I 1.6(10) . . . . ?
C05B C052 C06M C05I -0.3(12) . . . . ?
C05C C02U C02X O00I 174.9(6) . . . . ?
C05C C02U C02X C038 -0.2(11) . . . . ?
C05C C046 C04M C06U -178.3(7) . . . . ?
C05D O00G C055 C01U 176.1(6) . . . . ?
C05D C047 C05F O01I 3.5(10) . . . . ?
C05D C047 C05F C06C -175.9(7) . . . . ?
C05E O01C C085 C091 -179.7(8) . . . . ?
C05E C03I C066 O00P 98.5(8) . . . . ?
C05F O01I C080 C08D -179.6(8) . . . . ?
C05F C047 C05D O00G 96.3(8) . . . . ?
C05H N01E C034 C02B 178.7(7) . . . . ?
C05H N01E C03B C03H -177.2(7) . . . . ?
C05H C06O C08U C09I 179.0(9) . . . . ?
C05H C06O C08V C097 -178.2(9) . . . . ?
C05K O00R C06G C04B -167.2(7) . . . . ?
C05K C03U C04J O019 -4.3(10) . . . . ?
C05K C03U C04J C062 175.2(6) . . . . ?
C05K C03U C04O C02H 2.1(10) . . . . ?
C05K C03U C04O C02R -174.4(6) . . . . ?
C05L O009 C01W C01R 79.5(8) . . . . ?
C05L O009 C01W C01X -97.5(8) . . . . ?
C05L C07Z C08O C09Y -71.8(13) . . . . ?
C05M O00T C05W C02I 178.5(6) . . . . ?
C05M C05O C06P O01T 5.2(11) . . . . ?
C05M C05O C06P C077 -175.8(7) . . . . ?
C05O C06P C077 C05V 0.7(12) . . . . ?
C05P O00N C02V C02O -101.1(8) . . . . ?
C05P O00N C02V C04B 87.2(9) . . . . ?
C05P C07R C099 C0A4 -172.8(10) . . . . ?
C05Q C02R C045 C040 176.8(6) . . . . ?
C05Q C02R C045 C04P 2.3(10) . . . . ?
C05Q C02R C04O C02H -177.2(6) . . . . ?
C05Q C02R C04O C03U -0.5(10) . . . . ?
C05R O00K C04E C02W -176.5(6) . . . . ?
C05R C04F C04U O01A -4.8(10) . . . . ?
C05R C04F C04U C06D 173.6(6) . . . . ?
C05S O00D C037 C024 179.1(6) . . . . ?
C05S C038 C03V C046 -170.6(6) . . . . ?
C05S C038 C03V C06J 9.0(11) . . . . ?
C05T O00M C04Y C05C -163.7(7) . . . . ?
C05T C04N C04R C03D -175.7(6) . . . . ?
C05T C04N C04R C05I 0.5(11) . . . . ?
C05V C030 C03J C049 -176.5(7) . . . . ?
C05V C030 C03J C04Z -1.7(10) . . . . ?
C05V C030 C051 C03L 179.5(6) . . . . ?
C05V C030 C051 C05O 1.3(10) . . . . ?
C05W O00T C05M C05O 172.9(6) . . . . ?
C05X N01G C032 C031 175.1(7) . . . . ?
C05X N01G C03F C02A -176.3(7) . . . . ?
C05X C09K C0AE C0AD 178.5(12) . . . . ?
C05X C09K C0AR C0AF -177.8(14) . . . . ?
C05Y C042 C043 C02O -177.0(7) . . . . ?
C05Y C042 C043 C06I 9.5(11) . . . . ?
C05Y C042 C054 C04B 179.9(7) . . . . ?
C05Y C042 C054 C06F -0.3(11) . . . . ?
C05Z O00A C022 C024 -177.7(6) . . . . ?
C05Z O00A C022 C03Q -1.1(10) . . . . ?
C05Z C08Q C08X C08S -77.4(13) . . . . ?
C060 C06H C07Q C088 59.8(11) . . . . ?
C060 C07H C07U C088 -56.5(11) . . . . ?
C061 O00S C044 C01X -174.9(6) . . . . ?
C065 C02Q C03S C03E 178.8(6) . . . . ?
C065 C02Q C03S C047 1.1(10) . . . . ?
C066 O00P C053 C03Z 175.2(6) . . . . ?
C066 C03I C05E O01C 4.1(11) . . . . ?
C066 C03I C05E C064 -177.3(7) . . . . ?
C067 C08J C09L C09A 55.5(13) . . . . ?
C067 C093 C09C C09A -61.3(12) . . . . ?
C068 O00Z C02U C02X -102.7(8) . . . . ?
C068 O00Z C02U C05C 83.3(9) . . . . ?
C068 C07Y C08W C0A7 -179.2(10) . . . . ?
C069 O00Y C040 C045 178.4(6) . . . . ?
C069 O00Y C040 C04L 0.7(10) . . . . ?
C069 C071 C07P C09J -177.2(8) . . . . ?
C06A C03X C04H C02M 179.2(7) . . . . ?
C06A C03X C04H C04S -1.7(11) . . . . ?
C06B O010 C02F C029 87.2(8) . . . . ?
C06B O010 C02F C02I -94.1(9) . . . . ?
C06B C075 C08C C09G 178.3(9) . . . . ?
C06E O00V C04W C023 -178.0(7) . . . . ?
C06E C03M C03X C04H 172.5(7) . . . . ?
C06E C03M C03X C06A -6.6(11) . . . . ?
C06F C06X C07B C05Y -1.4(14) . . . . ?
C06G O00R C05K C03U -179.0(7) . . . . ?
C06G C04B C054 C042 176.1(7) . . . . ?
C06G C04B C054 C06F -3.7(12) . . . . ?
C06H C060 C07H C07U 55.9(11) . . . . ?
C06H C07Q C088 C07U -59.9(11) . . . . ?
C06I O00U C04Z C03J 179.4(7) . . . . ?
C06J C03V C046 C04M -1.8(11) . . . . ?
C06J C03V C046 C05C 179.6(7) . . . . ?
C06J C06T C06U C04M -1.5(14) . . . . ?
C06L O01A C04U C04F -171.8(7) . . . . ?
C06L O01A C04U C06D 9.9(11) . . . . ?
C06L C087 C08Y C09T -177.7(10) . . . . ?
C06M C052 C05B C03D 1.7(11) . . . . ?
C06M C052 C05B C061 175.6(7) . . . . ?
C06N N018 C07D C074 176.3(10) . . . . ?
C06N N018 C082 C07V -177.2(10) . . . . ?
C06N C067 C08J C09L -176.9(8) . . . . ?
C06N C067 C093 C09C -178.7(8) . . . . ?
C06O C08U C09I C08E 55.4(13) . . . . ?
C06O C08V C097 C08E -59.4(13) . . . . ?
C06P O01T C09D C16 169.7(13) . . . . ?
C06P O01T C09D C110 -169.1(16) . . . . ?
C06R O00Q C020 C02M -80.7(9) . . . . ?
C06R O00Q C020 C02N 103.9(8) . . . . ?
C06R C09Q C0A9 C22 -177.2(14) . . . . ?
C06R C13 C96 C100 -176(2) . . . . ?
C06Y N01B C079 C07L -179.1(9) . . . . ?
C06Y N01B C07X C089 -179.1(10) . . . . ?
C06Y C07J C092 C098 178.3(10) . . . . ?
C06Y C07J C09F C09X 178.8(9) . . . . ?
C06Z O00I C02X C02U 105.9(7) . . . . ?
C06Z O00I C02X C038 -79.2(8) . . . . ?
C06Z C06W C073 C090 -178.9(8) . . . . ?
C070 O00H C029 C02F 81.1(8) . . . . ?
C070 O00H C029 C039 -98.8(8) . . . . ?
C070 C08G C08I C08Z -71.4(12) . . . . ?
C073 C06W C06Z O00I 71.4(9) . . . . ?
C074 C01S C028 C02A 9.6(12) . . . . ?
C074 C01S C028 C031 -171.0(9) . . . . ?
C074 C01S C07V C082 2.1(17) . . . . ?
C076 O015 C052 C05B -179.7(7) . . . . ?
C076 O015 C052 C06M 2.5(11) . . . . ?
C076 C08P C0A3 C0AI -167.8(11) . . . . ?
C078 O017 C04D C023 179.0(7) . . . . ?
C078 O017 C04D C048 -0.4(11) . . . . ?
C078 C0B0 C0B2 C0A0 -176.9(13) . . . . ?
C078 C101 C102 C0A0 -175.2(19) . . . . ?
C079 N01B C06Y C07J -108.4(11) . . . . ?
C079 N01B C07X C089 4.3(16) . . . . ?
C07D N018 C06N C067 -86.9(11) . . . . ?
C07D N018 C082 C07V 1.3(16) . . . . ?
C07E O00L C02O C02V 101.8(8) . . . . ?
C07E O00L C02O C043 -83.1(8) . . . . ?
C07E C08K C0B1 C66 -172.7(15) . . . . ?
C07E C08K C10 C23 -178(3) . . . . ?
C07F O00X C049 C03J 177.7(7) . . . . ?
C07F O00X C049 C041 -5.7(10) . . . . ?
C07F C08N C09E C09U -175.9(9) . . . . ?
C07H C060 C06H C07Q -58.0(10) . . . . ?
C07H C07U C088 C07Q 57.4(11) . . . . ?
C07J C092 C098 C09Z 64.2(15) . . . . ?
C07J C09F C09X C09Z -58.4(14) . . . . ?
C07K O00B C01Z C02P -85.8(9) . . . . ?
C07K O00B C01Z C02W 96.4(9) . . . . ?
C07K C07C C08R C09H -178.6(11) . . . . ?
C07L C026 C089 C07X 1.1(15) . . . . ?
C07M N01J C095 C096 -179.3(14) . . . . ?
C07M N01J C09R C6 -177.1(14) . . . . ?
C07M N01J C12 C09N -176.8(16) . . . . ?
C07M N01J C14 C7 178.3(14) . . . . ?
C07M C081 C0A6 C4 -179.4(12) . . . . ?
C07M C081 C0A8 C0AQ 177.3(12) . . . . ?
C07M C081 C0AH C24 -178.6(14) . . . . ?
C07M C081 C0AK C0A2 -179.3(13) . . . . ?
C07N O011 C04G C04N -176.5(7) . . . . ?
C07N O011 C04G C04X 4.5(9) . . . . ?
C07N C08H C08T C0A5 -178.0(10) . . . . ?
C07O O00O C02P C01Z -83.8(9) . . . . ?
C07O O00O C02P C03Z 94.4(9) . . . . ?
C07O C5 C113 C114 72(2) . . . . ?
C07O C5 C115 C116 159(3) . . . . ?
C07S O019 C04J C03U 179.2(6) . . . . ?
C07S O019 C04J C062 -0.2(10) . . . . ?
C07S C09B C09M C09W 172.1(9) . . . . ?
C07V C01S C028 C02A -168.1(9) . . . . ?
C07V C01S C028 C031 11.3(12) . . . . ?
C07V C01S C074 C07D -2.9(16) . . . . ?
C07X N01B C06Y C07J 75.1(11) . . . . ?
C07X N01B C079 C07L -2.5(15) . . . . ?
C080 O01I C05F C047 176.3(8) . . . . ?
C080 O01I C05F C06C -4.3(12) . . . . ?
C080 C08D C09P C0AJ 179.0(11) . . . . ?
C081 C0A6 C4 C09S 56(2) . . . . ?
C081 C0A8 C0AQ C32 -51(2) . . . . ?
C081 C0AH C24 C32 42(2) . . . . ?
C082 N018 C06N C067 91.7(11) . . . . ?
C082 N018 C07D C074 -2.3(17) . . . . ?
C085 O01C C05E C03I 176.7(8) . . . . ?
C085 O01C C05E C064 -2.0(12) . . . . ?
C085 C091 C0A1 C0AT -176.0(13) . . . . ?
C089 C026 C07L C079 0.5(16) . . . . ?
C08A C0AD C0AE C09K -51.9(19) . . . . ?
C08A C0AF C0AR C09K 57(2) . . . . ?
C08B O00W C02N C020 -101.3(8) . . . . ?
C08B O00W C02N C03M 87.0(9) . . . . ?
C08B C08L C0AB C0B5 174.9(15) . . . . ?
C08J C067 C06N N018 -74.2(10) . . . . ?
C08J C067 C093 C09C 58.0(11) . . . . ?
C08R C07C C07K O00B 178.3(10) . . . . ?
C08U C06O C08V C097 57.9(12) . . . . ?
C08V C06O C08U C09I -54.9(12) . . . . ?
C092 C07J C09F C09X 59.4(14) . . . . ?
C092 C098 C09Z C09X -65.6(16) . . . . ?
C093 C067 C06N N018 161.9(8) . . . . ?
C093 C067 C08J C09L -56.1(12) . . . . ?
C095 N01J C07M C081 -109.8(15) . . . . ?
C095 N01J C09R C6 3(2) . . . . ?
C096 C021 C025 C02B -159.9(11) . . . . ?
C096 C021 C025 C03H 20.3(14) . . . . ?
C096 C021 C6 C09R 3(2) . . . . ?
C097 C08E C09I C08U -57.6(14) . . . . ?
C09C C09A C09L C08J -62.5(15) . . . . ?
C09D O01T C06P C05O 176.9(9) . . . . ?
C09D O01T C06P C077 -2.0(13) . . . . ?
C09D C16 C21 C34 180(2) . . . . ?
C09F C07J C092 C098 -59.5(13) . . . . ?
C09F C09X C09Z C098 63.6(17) . . . . ?
C09I C08E C097 C08V 58.5(14) . . . . ?
C09L C09A C09C C093 64.8(14) . . . . ?
C09N C021 C025 C02B -20.3(15) . . . . ?
C09N C021 C025 C03H 159.9(12) . . . . ?
C09N C021 C7 C14 3(2) . . . . ?
C09R N01J C07M C081 70.1(14) . . . . ?
C09R N01J C095 C096 1(2) . . . . ?
C09S C0A2 C0AK C081 -52(2) . . . . ?
C0A2 C09S C4 C0A6 -62(3) . . . . ?
C0A6 C081 C0AK C0A2 46.8(18) . . . . ?
C0A8 C081 C0AH C24 -34(2) . . . . ?
C0A8 C0AQ C32 C24 59(2) . . . . ?
C0AD C08A C0AF C0AR -56.8(19) . . . . ?
C0AE C09K C0AR C0AF -54(2) . . . . ?
C0AF C08A C0AD C0AE 53.7(19) . . . . ?
C0AH C081 C0A8 C0AQ 36(2) . . . . ?
C0AH C24 C32 C0AQ -53(2) . . . . ?
C0AK C081 C0A6 C4 -48.1(18) . . . . ?
C0AR C09K C0AE C0AD 54(2) . . . . ?
C38 C08A C1AA C0AZ -47(2) . . . . ?
C38 C0B8 C9 C05X 178.4(14) . . . . ?
C38 C0B8 C9 C0AZ 60(2) . . . . ?
F1 P6 F3 F93 76.6(16) . . . . ?
F1 P6 F93 F3 -101.5(16) . . . . ?
C1AA C08A C38 C0B8 52(2) . . . . ?
C1AA C0AZ C9 C05X -177.5(14) . . . . ?
C1AA C0AZ C9 C0B8 -61(2) . . . . ?
C4 C09S C0A2 C0AK 62(2) . . . . ?
C9 C0AZ C1AA C08A 52(2) . . . . ?
C9 C0B8 C38 C08A -57(2) . . . . ?
C6 C021 C025 C02B 20.9(13) . . . . ?
C6 C021 C025 C03H -159.0(11) . . . . ?
C6 C021 C096 C095 1(2) . . . . ?
C7 C021 C025 C02B 162.5(11) . . . . ?
C7 C021 C025 C03H -17.4(14) . . . . ?
C7 C021 C09N C12 -2(2) . . . . ?
C12 N01J C07M C081 110.2(15) . . . . ?
C12 N01J C14 C7 -5(3) . . . . ?
C14 N01J C07M C081 -73.0(15) . . . . ?
C14 N01J C12 C09N 6(3) . . . . ?
F94 P6 F3 F93 -101.6(17) . . . . ?
F94 P6 F93 F3 81.1(16) . . . . ?
F96 P6 F3 F93 -29(2) . . . . ?
F96 P6 F93 F3 165.1(14) . . . . ?
F95 P6 F3 F93 179(2) . . . . ?
F95 P6 F93 F3 -1(4) . . . . ?
C112 C111 C110 C09D -62(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12 11 -1 0.0508 12.0093 11.0226 -0.9969 -0.7409 0.6771 0.0403
1 8 -14 0.2992 1.0080 8.0310 -14.0022 -0.3098 0.4568 -0.8058
-2 -9 14 0.1954 -2.0087 -9.0328 14.0019 0.3765 -0.5099 0.8023
-1 13 14 0.0044 -1.0104 12.9772 14.0023 -0.7573 -0.6206 0.0139
13 1 9 0.1868 13.0055 1.0011 9.0051 -0.3289 0.4885 0.8480
-11 0 -13 0.3089 -11.0017 0.0096 -13.0053 0.2786 -0.2437 -0.9592
8 -3 13 0.2167 7.9995 -3.0148 13.0044 -0.0787 0.0845 0.9488
-12 -11 1 0.0558 -12.0093 -11.0226 0.9969 0.7409 -0.6771 -0.0403
1 -13 -14 0.0140 1.0104 -12.9772 -14.0023 0.7573 0.6206 -0.0139

_olex2_submission_special_instructions 'No special instructions were received'
