#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:21:18 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/82/7128223.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128223
loop_
_publ_author_name
'Ward, Jas S.'
'Frontera, Antonio'
'Rissanen, Kari'
_publ_section_title
;
 Nucleophilic iodonium interactions (NIIs) in 2-coordinate iodine(I) and
 silver(I) complexes.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5094
_journal_page_last               5097
_journal_paper_doi               10.1039/d1cc01505b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C16 H22 I N2, F6 P'
_chemical_formula_sum            'C16 H22 F6 I N2 P'
_chemical_formula_weight         514.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.468(4)
_cell_angle_beta                 94.508(4)
_cell_angle_gamma                106.703(5)
_cell_formula_units_Z            18
_cell_length_a                   17.9543(10)
_cell_length_b                   20.8051(10)
_cell_length_c                   26.6647(10)
_cell_measurement_reflns_used    7435
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.3940
_cell_measurement_theta_min      2.5510
_cell_volume                     9290.4(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    6.00    --  -41.90 -57.00   0.00  101
  2  ω   -116.00 -18.00   1.00    6.00    --  -41.90 -37.00  90.00   98
  3  ω     29.00  95.00   1.00    6.00    --   41.90-125.00-180.00   66
  4  ω    -21.00  74.00   1.00    6.00    --   41.90 -77.00-120.00   95
  5  ω     45.00 140.00   1.00   33.00    --  112.00 -61.00 -30.00   95
  6  ω     29.00  61.00   1.00   33.00    --  112.00 -94.00-120.00   32
  7  ω     49.00 165.00   1.00   33.00    --  112.00 -15.00  60.00  116
  8  ω     86.00 116.00   1.00   33.00    --  112.00  45.00 -90.00   30
  9  ω     41.00 140.00   1.00   33.00    --  112.00 -30.00-120.00   99
 10  ω    130.00 164.00   1.00   33.00    --  112.00  45.00 -90.00   34
 11  ω     80.00 107.00   1.00   33.00    --  112.00 -94.00-120.00   27
 12  ω     36.00  63.00   1.00   33.00    --  112.00-111.00  60.00   27
 13  ω     82.00 109.00   1.00   33.00    --  112.00-111.00  60.00   27
 14  ω     36.00 145.00   1.00   33.00    --  112.00 -77.00 150.00  109
 15  ω     89.00 172.00   1.00   33.00    --  112.00  61.00  60.00   83
 16  ω     54.00 108.00   1.00   33.00    --  112.00-105.00 -27.69   54
 17  ω     33.00 108.00   1.00   33.00    --  112.00-104.00 140.06   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0876381000
_diffrn_orient_matrix_UB_12      -0.0138230000
_diffrn_orient_matrix_UB_13      -0.0187993000
_diffrn_orient_matrix_UB_21      0.0208240000
_diffrn_orient_matrix_UB_22      0.0648744000
_diffrn_orient_matrix_UB_23      -0.0227653000
_diffrn_orient_matrix_UB_31      0.0083177000
_diffrn_orient_matrix_UB_32      -0.0431699000
_diffrn_orient_matrix_UB_33      -0.0514604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.1406
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            64635
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.128
_diffrn_reflns_theta_min         2.529
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.440
_exptl_absorpt_correction_T_max  0.49634
_exptl_absorpt_correction_T_min  0.44755
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       plate
_exptl_crystal_F_000             4572
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/pentane'
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.032
_exptl_crystal_size_rad          0.037
_refine_diff_density_max         2.770
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2329
_refine_ls_number_reflns         36261
_refine_ls_number_restraints     1204
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.1163
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1397P)²+67.8228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.3445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19164
_reflns_number_total             36261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01505b2.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 7128218--7128225.cif.'
_cod_database_code               7128223
_shelxl_version_number           2014/6
_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.
;
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C169-C167
 1.45 with sigma of 0.01
 C159-C157
 1.45 with sigma of 0.01
 P261-F269 = P261-F271 = P261-F270 = P261-F268
 1.58 with sigma of 0.01
 C78-C77
 1.5 with sigma of 0.01
 C27-C24
 1.5 with sigma of 0.01
 C157-C158
 1.5 with sigma of 0.01
 H15B-H13A
 -2.2 with sigma of 0.01
 F263-F270
 2.3 with sigma of 0.02
 F263-F268
 2.3 with sigma of 0.02
 F271-F263
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N91A \\sim C92A \\sim C93A \\sim C94A \\sim C95A \\sim C96A \\sim C97A \\sim
C98A \\sim C99A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
N91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim
C99: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C97A) = Uanis(C97)
Uanis(C99A) = Uanis(C99)
Uanis(C98A) = Uanis(C98)
Uanis(N91A) = Uanis(N91)
Uanis(C96A) = Uanis(C96)
Uanis(C94A) = Uanis(C94)
Uanis(C93A) = Uanis(C93)
Uanis(C92A) = Uanis(C92)
Uanis(C95A) = Uanis(C95)
4. Rigid body (RIGU) restrains
 N121, C122, C123, C124, C125, C126, C127, C128, C129
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 N161, C162, C163, C164, C165, C166, C167, C168, C169
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 N71, C72, C73, C74, C75, C76, C77, C78, C79
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 N61, C62, C63, C64, C65, C66, C67, C68, C69
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 N41, C42, C43, C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 N21, C22, C23, C24, C25, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 N141, C142, C143, C144, C145, C146
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 N81, C82, C83, C84, C85, C86, C87, C87A, C88, C88A, C89, C89A
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 P321, F322, F323, F324, F325, F326, F327
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 P301, F302, F303, F304, F305, F306, F307
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 P311, F312, F313, F314, F315, F316, F317
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N151, C152, C153, C154, C155, C156, C157, C158, C159
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
5. Others
 Sof(C87A)=Sof(H6GA)=Sof(C88A)=Sof(H0HA)=Sof(H1HA)=Sof(H2HA)=Sof(C89A)=
 Sof(H6HA)=Sof(H7HA)=Sof(H8HA)=1-FVAR(1)
 Sof(C87)=Sof(H5GA)=Sof(C88)=Sof(H7GA)=Sof(H8GA)=Sof(H9GA)=Sof(C89)=Sof(H3HA)=
 Sof(H4HA)=Sof(H5HA)=FVAR(1)
 Sof(C94)=Sof(C93)=Sof(H3IA)=Sof(C92)=Sof(H4IA)=Sof(N91)=Sof(C96)=Sof(H5IA)=
 Sof(C95)=Sof(H6IA)=Sof(C97)=Sof(H7IA)=Sof(C98)=Sof(H9IA)=Sof(H0JA)=Sof(H1JA)=
 Sof(C99)=Sof(H5JA)=Sof(H6JA)=Sof(H7JA)=1-FVAR(2)
 Sof(C93A)=Sof(H9HA)=Sof(C92A)=Sof(H0IA)=Sof(N91A)=Sof(C96A)=Sof(H1IA)=
 Sof(C95A)=Sof(H2IA)=Sof(C94A)=Sof(C97A)=Sof(H8IA)=Sof(C98A)=Sof(H2JA)=
 Sof(H3JA)=Sof(H4JA)=Sof(C99A)=Sof(H8JA)=Sof(H9JA)=Sof(H0KA)=FVAR(2)
 Sof(P311)=Sof(F312)=Sof(F313)=Sof(F314)=Sof(F315)=Sof(F316)=Sof(F317)=0.75*(1-
 FVAR(4))
 Sof(P301)=Sof(F302)=Sof(F303)=Sof(F304)=Sof(F305)=Sof(F306)=Sof(F307)=0.75*
 FVAR(4)
 Sof(F238)=Sof(F239)=Sof(F240)=Sof(F241)=1-FVAR(4)
 Sof(F234)=Sof(F235)=Sof(F236)=Sof(F237)=FVAR(4)
 Sof(F268)=Sof(F269)=Sof(F270)=Sof(F271)=1-FVAR(5)
 Sof(F264)=Sof(F265)=Sof(F266)=Sof(F267)=FVAR(5)
 Fixed Sof: P321(0.25) F322(0.25) F323(0.25) F324(0.25) F325(0.25) F326(0.25)
 F327(0.25)
6.a Free rotating group:
 P301(F302,F303,F304,F305,F306,F307), P311(F312,F313,F314,F315,F316,F317),
 P321(F322,F323,F324,F325,F326,F327)
6.b Ternary CH refined with riding coordinates:
 C7(HD), C17(HO), C27(HZ), C37(H0BA), C47(H1CA), C57(H2DA), C67(H3EA),
 C77(H4FA), C87(H5GA), C87A(H6GA), C97(H7IA), C97A(H8IA), C107(H5KA),
 C117(H6LA), C127(H127), C137(H137), C147(H7MA), C157(H157), C167(H8NA),
 C177(H9OA)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H), C3(HA), C5(HB), C6(HC), C12(HK), C13(HL), C15(HM), C16(HN), C22(HV),
 C23(HW), C25(HX), C26(HY), C32(H6AA), C33(H7AA), C35(H8AA), C36(H9AA),
 C42(H7BA), C43(H8BA), C45(H9BA), C46(H0CA), C52(H8CA), C53(H9CA), C55(H0DA),
 C56(H1DA), C62(H9DA), C63(H0EA), C65(H1EA), C66(H2EA), C75(H0FA), C76(H1FA),
 C72(H2FA), C73(H3FA), C82(H1GA), C83(H2GA), C85(H3GA), C86(H4GA), C93A(H9HA),
 C92A(H0IA), C96A(H1IA), C95A(H2IA), C93(H3IA), C92(H4IA), C96(H5IA), C95(H6IA),
  C102(H1KA), C103(H2KA), C105(H3KA), C106(H4KA), C112(H2LA), C113(H3LA),
 C115(H4LA), C116(H5LA), C122(H122), C123(H123), C125(H125), C126(H126),
 C132(H132), C133(H133), C135(H135), C136(H136), C142(H3MA), C143(H4MA),
 C145(H5MA), C146(H6MA), C152(H152), C153(H153), C155(H155), C156(H156),
 C162(H4NA), C163(H5NA), C165(H6NA), C166(H7NA), C172(H5OA), C173(H6OA),
 C175(H7OA), C176(H8OA)
6.d Fitted hexagon refined as free rotating group:
 C74(C75,C76,N71,C72,C73), C93A(C92A,N91A,C96A,C95A,C94A), C94(C93,C92,N91,C96,
 C95)
6.e Idealised Me refined as rotating group:
 C8(HE,HF,HG), C9(HH,HI,HJ), C18(HP,HQ,HR), C19(HS,HT,HU), C28(H0AA,H1AA,H2AA),
  C29(H3AA,H4AA,H5AA), C38(H1BA,H2BA,H3BA), C39(H4BA,H5BA,H6BA), C48(H2CA,H3CA,
 H4CA), C49(H5CA,H6CA,H7CA), C58(H3DA,H4DA,H5DA), C59(H6DA,H7DA,H8DA), C68(H4EA,
 H5EA,H6EA), C69(H7EA,H8EA,H9EA), C78(H5FA,H6FA,H7FA), C79(H8FA,H9FA,H0GA),
 C88(H7GA,H8GA,H9GA), C88A(H0HA,H1HA,H2HA), C89(H3HA,H4HA,H5HA), C89A(H6HA,H7HA,
 H8HA), C98(H9IA,H0JA,H1JA), C98A(H2JA,H3JA,H4JA), C99(H5JA,H6JA,H7JA),
 C99A(H8JA,H9JA,H0KA), C108(H6KA,H7KA,H8KA), C109(H9KA,H0LA,H1LA), C118(H7LA,
 H8LA,H9LA), C119(H0MA,H1MA,H2MA), C128(H12A,H12B,H12C), C129(H12D,H12E,H12F),
 C138(H13A,H13B,H13C), C139(H13D,H13E,H13F), C148(H8MA,H9MA,H0NA), C149(H1NA,
 H2NA,H3NA), C158(H15A,H15B,H15C), C159(H15D,H15E,H15F), C168(H9NA,H0OA,H1OA),
 C169(H2OA,H3OA,H4OA), C178(H0PA,H1PA,H2PA), C179(H3PA,H4PA,H5PA)
;
_ins_header
;
TITL OHD161_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  17.954293  20.805093  26.664686 100.4681  94.5082 106.7032
ZERR   20.00   0.000964   0.001048   0.000982   0.0036   0.0037   0.0046
LATT  1
SFAC C H N F P I
UNIT 320.00 440.00 40.00 120.00 20.00 20.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.519
_oxdiff_exptl_absorpt_empirical_full_min 0.528
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I 0.39428(6) 0.83468(5) 0.32182(4) 0.0529(2) Uani 1 1 d . . . . .
I2 I 0.54851(7) 0.91667(5) 0.17144(4) 0.0542(3) Uani 1 1 d . . . . .
I3 I 0.63537(6) 0.68015(5) 0.16649(4) 0.0530(2) Uani 1 1 d . . . . .
I4 I 0.79993(9) 0.40945(6) 0.16535(4) 0.0685(3) Uani 1 1 d . . . . .
I5 I 0.18222(9) 0.16154(7) 0.16226(5) 0.0767(4) Uani 1 1 d . . . . .
I6 I 0.36617(8) 0.31668(7) 0.32646(5) 0.0660(3) Uani 1 1 d . . . . .
I7 I 0.82873(7) 0.26448(6) 0.50098(4) 0.0558(3) Uani 1 1 d . . . . .
I8 I 1.0000 0.5000 0.0000 0.0684(5) Uani 1 2 d S T P . .
I9 I 1.0000 0.5000 0.5000 0.0531(3) Uani 1 2 d S T P . .
I10 I 1.0000 0.0000 0.5000 0.0567(4) Uani 1 2 d S T P . .
I11 I 0.0000 0.0000 0.0000 0.0795(6) Uani 1 2 d S T P . .
P201 P 0.0565(3) 0.7518(2) 0.03840(18) 0.0581(10) Uani 1 1 d . U . . .
P211 P 0.2813(5) 0.5667(3) 0.2926(2) 0.097(2) Uani 1 1 d . U . . .
P221 P 0.6880(4) 0.6289(2) 0.35540(18) 0.0660(13) Uani 1 1 d . . . . .
P231 P 0.9683(3) 0.5536(2) 0.34046(15) 0.0513(9) Uani 1 1 d . U . . .
P251 P 0.6317(4) 0.2088(2) 0.02164(18) 0.0737(15) Uani 1 1 d . U . . .
P261 P 0.3450(3) 0.2985(2) 0.01029(17) 0.0555(10) Uani 1 1 d D U . . .
P281 P 0.7469(3) 0.1363(2) 0.32133(17) 0.0548(10) Uani 1 1 d . U . . .
P291 P 0.0263(3) 0.0250(2) 0.32356(17) 0.0578(10) Uani 1 1 d . . . . .
P301 P 0.4286(11) 0.0811(10) 0.3678(6) 0.071(8) Uani 0.28(3) 1 d . U . A 1
F302 F 0.5201(12) 0.1287(15) 0.3801(11) 0.073(9) Uani 0.28(3) 1 d G U . A 1
F303 F 0.4300(19) 0.0745(14) 0.4279(6) 0.080(9) Uani 0.28(3) 1 d G U . A 1
F304 F 0.3371(12) 0.0335(15) 0.3556(11) 0.074(9) Uani 0.28(3) 1 d G U . A 1
F305 F 0.427(2) 0.0877(16) 0.3079(6) 0.079(9) Uani 0.28(3) 1 d G U . A 1
F306 F 0.4562(19) 0.0127(13) 0.3542(11) 0.079(9) Uani 0.28(3) 1 d G U . A 1
F307 F 0.4010(19) 0.1495(13) 0.3815(12) 0.071(9) Uani 0.28(3) 1 d G U . A 1
P311 P 0.4210(11) 0.0840(6) 0.3674(4) 0.119(8) Uani 0.47(3) 1 d . U . A 2
F312 F 0.5039(15) 0.1410(9) 0.3652(11) 0.125(10) Uani 0.47(3) 1 d G U . A 2
F313 F 0.460(2) 0.0682(11) 0.4193(9) 0.157(11) Uani 0.47(3) 1 d G U . A 2
F314 F 0.3383(13) 0.0270(11) 0.3696(11) 0.152(11) Uani 0.47(3) 1 d G U . A 2
F315 F 0.383(2) 0.0998(12) 0.3155(8) 0.145(11) Uani 0.47(3) 1 d G U . A 2
F316 F 0.4491(18) 0.0249(9) 0.3324(11) 0.149(11) Uani 0.47(3) 1 d G U . A 2
F317 F 0.3931(16) 0.1430(10) 0.4025(10) 0.135(10) Uani 0.47(3) 1 d G U . A 2
P321 P 0.3442(12) 0.1015(8) 0.3674(5) 0.072(5) Uani 0.25 1 d . U . B 3
F322 F 0.4176(15) 0.1699(11) 0.3694(11) 0.088(7) Uani 0.25 1 d G U . B 3
F323 F 0.3112(19) 0.1439(13) 0.4132(8) 0.091(7) Uani 0.25 1 d G U . B 3
F324 F 0.2709(15) 0.0330(11) 0.3654(11) 0.084(6) Uani 0.25 1 d G U . B 3
F325 F 0.3774(19) 0.0590(13) 0.3216(8) 0.084(7) Uani 0.25 1 d G U . B 3
F326 F 0.3958(17) 0.0790(15) 0.4101(9) 0.086(7) Uani 0.25 1 d G U . B 3
F327 F 0.2927(17) 0.1238(14) 0.3247(9) 0.081(6) Uani 0.25 1 d G U . B 3
F202 F 0.1021(13) 0.7386(10) 0.0851(7) 0.144(6) Uani 1 1 d . U . . .
F203 F 0.0264(12) 0.8072(11) 0.0716(8) 0.152(6) Uani 1 1 d . U . . .
F204 F 0.0143(12) 0.7677(10) -0.0088(8) 0.143(5) Uani 1 1 d . U . . .
F205 F 0.0876(13) 0.6992(10) 0.0024(7) 0.141(6) Uani 1 1 d . U . . .
F206 F -0.0195(13) 0.6935(11) 0.0372(8) 0.153(6) Uani 1 1 d . U . . .
F207 F 0.1332(11) 0.8114(9) 0.0395(7) 0.129(5) Uani 1 1 d . U . . .
F212 F 0.3319(11) 0.5444(8) 0.3336(6) 0.117(4) Uani 1 1 d . U . . .
F213 F 0.2407(11) 0.5997(8) 0.3370(5) 0.113(4) Uani 1 1 d . U . . .
F214 F 0.2284(12) 0.5874(8) 0.2511(5) 0.123(4) Uani 1 1 d . U . . .
F215 F 0.3179(12) 0.5365(8) 0.2461(6) 0.129(4) Uani 1 1 d . U . . .
F216 F 0.2159(10) 0.4956(7) 0.2852(5) 0.106(3) Uani 1 1 d . U . . .
F217 F 0.3426(12) 0.6384(8) 0.2999(5) 0.123(4) Uani 1 1 d . U . . .
F222 F 0.7252(12) 0.6132(8) 0.4054(5) 0.115(6) Uani 1 1 d . . . . .
F223 F 0.7196(7) 0.5728(5) 0.3221(4) 0.073(3) Uani 1 1 d . . . . .
F224 F 0.6537(10) 0.6450(7) 0.3050(5) 0.101(5) Uani 1 1 d . . . . .
F225 F 0.6567(10) 0.6840(7) 0.3882(5) 0.103(5) Uani 1 1 d . . . . .
F226 F 0.6033(9) 0.5715(7) 0.3544(7) 0.108(5) Uani 1 1 d . . . . .
F227 F 0.7684(10) 0.6864(6) 0.3541(7) 0.115(5) Uani 1 1 d . . . . .
F232 F 1.0395(6) 0.5931(5) 0.3858(3) 0.057(2) Uani 1 1 d . U . . .
F233 F 0.8981(6) 0.5142(5) 0.2952(4) 0.064(2) Uani 1 1 d . U . . .
F234 F 0.9300(15) 0.4976(13) 0.3752(9) 0.073(5) Uani 0.477(17) 1 d . U . C 1
F235 F 0.9113(15) 0.5922(14) 0.3680(10) 0.078(6) Uani 0.477(17) 1 d . U . C 1
F236 F 0.9927(16) 0.6047(13) 0.3094(9) 0.077(6) Uani 0.477(17) 1 d . U . C 1
F237 F 1.0145(17) 0.5054(15) 0.3156(10) 0.083(6) Uani 0.477(17) 1 d . U . C 1
F238 F 0.9897(16) 0.4866(11) 0.3431(10) 0.080(5) Uani 0.523(17) 1 d . U . C 2
F239 F 0.9114(15) 0.5386(14) 0.3791(9) 0.082(5) Uani 0.523(17) 1 d . U . C 2
F240 F 0.9547(12) 0.6267(9) 0.3374(9) 0.066(5) Uani 0.523(17) 1 d . U . C 2
F241 F 1.0325(13) 0.5702(12) 0.2991(8) 0.069(5) Uani 0.523(17) 1 d . U . C 2
F252 F 0.6676(12) 0.1478(8) 0.0179(7) 0.127(5) Uani 1 1 d . U . . .
F253 F 0.6976(11) 0.2540(8) 0.0668(5) 0.116(4) Uani 1 1 d . U . . .
F254 F 0.5979(9) 0.2709(7) 0.0215(6) 0.099(4) Uani 1 1 d . U . . .
F255 F 0.5650(8) 0.1651(6) -0.0239(5) 0.089(3) Uani 1 1 d . U . . .
F256 F 0.5770(13) 0.1785(10) 0.0587(6) 0.142(5) Uani 1 1 d . U . . .
F257 F 0.6843(7) 0.2370(6) -0.0196(4) 0.077(3) Uani 1 1 d . U . . .
F262 F 0.2925(11) 0.3226(8) -0.0258(6) 0.115(4) Uani 1 1 d . U . . .
F263 F 0.4037(10) 0.2787(8) 0.0504(6) 0.125(4) Uani 1 1 d D U . . .
F264 F 0.373(3) 0.266(3) -0.0389(17) 0.106(8) Uani 0.35(2) 1 d . U . D 1
F265 F 0.419(3) 0.365(2) 0.0228(18) 0.103(8) Uani 0.35(2) 1 d . U . D 1
F266 F 0.296(3) 0.309(3) 0.0578(18) 0.119(9) Uani 0.35(2) 1 d . U . D 1
F267 F 0.257(3) 0.232(2) -0.0054(19) 0.111(8) Uani 0.35(2) 1 d . U . D 1
F268 F 0.3455(16) 0.2336(9) -0.0310(7) 0.103(6) Uani 0.65(2) 1 d D U . D 2
F269 F 0.4142(12) 0.3440(11) -0.0135(10) 0.109(6) Uani 0.65(2) 1 d D U . D 2
F270 F 0.3427(17) 0.3620(10) 0.0516(7) 0.115(7) Uani 0.65(2) 1 d D U . D 2
F271 F 0.2726(10) 0.2513(12) 0.0302(11) 0.117(6) Uani 0.65(2) 1 d D U . D 2
F282 F 0.7874(9) 0.0823(8) 0.3362(6) 0.104(4) Uani 1 1 d . U . . .
F283 F 0.7853(12) 0.1331(10) 0.2730(7) 0.138(5) Uani 1 1 d . U . . .
F284 F 0.7043(11) 0.1865(8) 0.3085(8) 0.132(5) Uani 1 1 d . U . . .
F285 F 0.7064(10) 0.1361(9) 0.3716(7) 0.126(5) Uani 1 1 d . U . . .
F286 F 0.6728(10) 0.0747(7) 0.2910(6) 0.110(4) Uani 1 1 d . U . . .
F287 F 0.8188(9) 0.1990(8) 0.3527(6) 0.112(4) Uani 1 1 d . U . . .
F292 F 0.0743(12) 0.0207(12) 0.2786(7) 0.155(8) Uani 1 1 d . . . . .
F293 F -0.0159(10) 0.0646(8) 0.2950(7) 0.116(5) Uani 1 1 d . . . . .
F294 F -0.0235(12) 0.0294(13) 0.3673(7) 0.167(9) Uani 1 1 d . . . . .
F295 F 0.0653(13) -0.0172(9) 0.3515(8) 0.157(8) Uani 1 1 d . . . . .
F296 F -0.0409(9) -0.0415(7) 0.2965(6) 0.113(5) Uani 1 1 d . . . . .
F297 F 0.0912(9) 0.0937(6) 0.3519(6) 0.106(5) Uani 1 1 d . . . . .
N1 N 0.5243(9) 0.8485(8) 0.3174(5) 0.057(3) Uani 1 1 d . . . . .
N11 N 0.2624(8) 0.8174(5) 0.3309(5) 0.047(3) Uani 1 1 d . . . . .
N21 N 0.6721(9) 0.9168(7) 0.1703(6) 0.059(3) Uani 1 1 d . U . . .
N31 N 0.4236(9) 0.9178(7) 0.1727(5) 0.055(3) Uani 1 1 d . . . . .
N41 N 0.7540(8) 0.6643(6) 0.1755(5) 0.045(2) Uani 1 1 d . U . . .
N51 N 0.5132(7) 0.6919(6) 0.1588(5) 0.045(3) Uani 1 1 d . . . . .
N61 N 0.9233(12) 0.4009(9) 0.1596(6) 0.074(4) Uani 1 1 d . U . . .
N81 N 0.3133(11) 0.1709(9) 0.1726(7) 0.076(4) Uani 1 1 d . U . . .
N101 N 0.4971(9) 0.3383(7) 0.3373(7) 0.064(4) Uani 1 1 d . . . . .
N111 N 0.2397(8) 0.3051(7) 0.3174(6) 0.054(3) Uani 1 1 d . . . . .
N121 N 0.9438(9) 0.2567(6) 0.4892(5) 0.051(3) Uani 1 1 d . U . . .
N131 N 0.7042(8) 0.2670(7) 0.5127(6) 0.055(3) Uani 1 1 d . . . . .
N141 N 0.8738(10) 0.4830(7) 0.0093(6) 0.064(3) Uani 1 1 d . U . . .
N151 N 0.8767(8) 0.5047(7) 0.5132(5) 0.053(3) Uani 1 1 d . U . . .
N161 N 0.8769(8) 0.0110(7) 0.4949(5) 0.053(3) Uani 1 1 d . U . . .
N171 N 0.1307(12) 0.0168(8) 0.0116(6) 0.076(5) Uani 1 1 d . . . . .
C2 C 0.5489(10) 0.7951(9) 0.3147(7) 0.056(4) Uani 1 1 d . . . . .
H H 0.5134 0.7520 0.3130 0.067 Uiso 1 1 calc R . . . .
C3 C 0.6298(10) 0.8026(8) 0.3144(8) 0.058(4) Uani 1 1 d . . . . .
HA H 0.6469 0.7640 0.3101 0.070 Uiso 1 1 calc R . . . .
C4 C 0.6825(12) 0.8659(8) 0.3203(6) 0.057(4) Uani 1 1 d . . . . .
C5 C 0.6534(11) 0.9223(8) 0.3228(6) 0.053(4) Uani 1 1 d . . . . .
HB H 0.6873 0.9664 0.3258 0.064 Uiso 1 1 calc R . . . .
C6 C 0.5739(10) 0.9109(8) 0.3209(6) 0.052(4) Uani 1 1 d . . . . .
HC H 0.5542 0.9478 0.3220 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7693(12) 0.8765(8) 0.3239(7) 0.064(5) Uani 1 1 d . . . . .
HD H 0.7952 0.9235 0.3204 0.076 Uiso 1 1 calc R . . . .
C8 C 0.8011(12) 0.8686(10) 0.3772(7) 0.072(5) Uani 1 1 d . . . . .
HE H 0.7893 0.9007 0.4037 0.108 Uiso 1 1 calc GR . . . .
HF H 0.8569 0.8775 0.3798 0.108 Uiso 1 1 calc GR . . . .
HG H 0.7768 0.8227 0.3813 0.108 Uiso 1 1 calc GR . . . .
C9 C 0.7906(11) 0.8270(9) 0.2816(7) 0.061(4) Uani 1 1 d . . . . .
HH H 0.7667 0.7806 0.2847 0.092 Uiso 1 1 calc GR . . . .
HI H 0.8466 0.8368 0.2850 0.092 Uiso 1 1 calc GR . . . .
HJ H 0.7719 0.8326 0.2484 0.092 Uiso 1 1 calc GR . . . .
C12 C 0.2211(10) 0.7561(9) 0.3304(6) 0.055(4) Uani 1 1 d . . . . .
HK H 0.2414 0.7197 0.3221 0.066 Uiso 1 1 calc R . . . .
C13 C 0.1466(11) 0.7450(8) 0.3422(6) 0.056(4) Uani 1 1 d . . . . .
HL H 0.1156 0.7005 0.3417 0.067 Uiso 1 1 calc R . . . .
C14 C 0.1162(10) 0.7994(9) 0.3552(6) 0.053(4) Uani 1 1 d . . . . .
C15 C 0.1621(11) 0.8645(8) 0.3523(8) 0.060(4) Uani 1 1 d . . . . .
HM H 0.1445 0.9027 0.3589 0.072 Uiso 1 1 calc R . . . .
C16 C 0.2393(10) 0.8685(9) 0.3385(7) 0.061(4) Uani 1 1 d . . . . .
HN H 0.2724 0.9105 0.3351 0.073 Uiso 1 1 calc R . . . .
C17 C 0.0333(10) 0.7868(8) 0.3688(7) 0.055(4) Uani 1 1 d . . . . .
HO H 0.0166 0.7415 0.3775 0.066 Uiso 1 1 calc R . . . .
C18 C -0.0249(11) 0.7870(12) 0.3249(8) 0.083(7) Uani 1 1 d . . . . .
HP H -0.0087 0.8305 0.3149 0.124 Uiso 1 1 calc GR . . . .
HQ H -0.0759 0.7799 0.3357 0.124 Uiso 1 1 calc GR . . . .
HR H -0.0271 0.7510 0.2961 0.124 Uiso 1 1 calc GR . . . .
C19 C 0.0305(13) 0.8398(9) 0.4151(7) 0.071(5) Uani 1 1 d . . . . .
HS H 0.0713 0.8440 0.4421 0.106 Uiso 1 1 calc GR . . . .
HT H -0.0197 0.8257 0.4269 0.106 Uiso 1 1 calc GR . . . .
HU H 0.0380 0.8834 0.4056 0.106 Uiso 1 1 calc GR . . . .
C22 C 0.6904(11) 0.8734(8) 0.1301(7) 0.057(3) Uani 1 1 d . U . . .
HV H 0.6515 0.8444 0.1039 0.069 Uiso 1 1 calc R . . . .
C23 C 0.7685(12) 0.8747(11) 0.1300(8) 0.071(4) Uani 1 1 d . U . . .
HW H 0.7803 0.8446 0.1038 0.085 Uiso 1 1 calc R . . . .
C24 C 0.8324(11) 0.9203(11) 0.1685(8) 0.074(4) Uani 1 1 d D U . . .
C25 C 0.8071(12) 0.9603(10) 0.2061(8) 0.067(4) Uani 1 1 d . U . . .
HX H 0.8448 0.9902 0.2325 0.080 Uiso 1 1 calc R . . . .
C26 C 0.7308(12) 0.9599(9) 0.2078(7) 0.062(4) Uani 1 1 d . U . . .
HY H 0.7188 0.9890 0.2346 0.075 Uiso 1 1 calc R . . . .
C27 C 0.9149(12) 0.9211(15) 0.1649(10) 0.092(5) Uani 1 1 d D U . . .
HZ H 0.9479 0.9536 0.1953 0.110 Uiso 1 1 calc R . . . .
C28 C 0.9212(16) 0.8494(14) 0.1673(10) 0.100(7) Uani 1 1 d . U . . .
H0AA H 0.8992 0.8352 0.1966 0.149 Uiso 1 1 calc GR . . . .
H1AA H 0.9755 0.8511 0.1702 0.149 Uiso 1 1 calc GR . . . .
H2AA H 0.8931 0.8170 0.1365 0.149 Uiso 1 1 calc GR . . . .
C29 C 0.9406(15) 0.9478(15) 0.1181(9) 0.096(7) Uani 1 1 d . U . . .
H3AA H 0.9946 0.9506 0.1166 0.143 Uiso 1 1 calc GR . . . .
H4AA H 0.9346 0.9926 0.1203 0.143 Uiso 1 1 calc GR . . . .
H5AA H 0.9088 0.9171 0.0877 0.143 Uiso 1 1 calc GR . . . .
C32 C 0.3686(13) 0.8824(9) 0.1333(7) 0.069(5) Uani 1 1 d . . . . .
H6AA H 0.3828 0.8583 0.1046 0.082 Uiso 1 1 calc R . . . .
C33 C 0.2900(12) 0.8800(10) 0.1332(9) 0.075(6) Uani 1 1 d . . . . .
H7AA H 0.2520 0.8548 0.1053 0.090 Uiso 1 1 calc R . . . .
C34 C 0.2708(12) 0.9177(10) 0.1776(9) 0.070(5) Uani 1 1 d . . . . .
C35 C 0.3259(13) 0.9521(12) 0.2163(9) 0.078(6) Uani 1 1 d . . . . .
H8AA H 0.3124 0.9746 0.2460 0.094 Uiso 1 1 calc R . . . .
C36 C 0.4062(13) 0.9556(9) 0.2139(7) 0.063(5) Uani 1 1 d . . . . .
H9AA H 0.4455 0.9834 0.2403 0.075 Uiso 1 1 calc R . . . .
C37 C 0.1843(13) 0.9145(15) 0.1777(11) 0.096(8) Uani 1 1 d . . . . .
H0BA H 0.1552 0.8799 0.1471 0.115 Uiso 1 1 calc R . . . .
C38 C 0.1532(16) 0.8885(16) 0.2227(10) 0.109(10) Uani 1 1 d . . . . .
H1BA H 0.1600 0.8443 0.2224 0.163 Uiso 1 1 calc GR . . . .
H2BA H 0.0983 0.8844 0.2209 0.163 Uiso 1 1 calc GR . . . .
H3BA H 0.1811 0.9200 0.2540 0.163 Uiso 1 1 calc GR . . . .
C39 C 0.1723(15) 0.9791(13) 0.1710(8) 0.091(8) Uani 1 1 d . . . . .
H4BA H 0.1605 1.0020 0.2026 0.136 Uiso 1 1 calc GR . . . .
H5BA H 0.1294 0.9699 0.1441 0.136 Uiso 1 1 calc GR . . . .
H6BA H 0.2191 1.0079 0.1618 0.136 Uiso 1 1 calc GR . . . .
C42 C 0.7773(10) 0.6421(8) 0.2163(6) 0.052(3) Uani 1 1 d . U . . .
H7BA H 0.7461 0.6372 0.2424 0.062 Uiso 1 1 calc R . . . .
C43 C 0.8456(10) 0.6265(9) 0.2202(6) 0.052(3) Uani 1 1 d . U . . .
H8BA H 0.8606 0.6117 0.2491 0.063 Uiso 1 1 calc R . . . .
C44 C 0.8921(10) 0.6320(10) 0.1828(7) 0.059(3) Uani 1 1 d . U . . .
C45 C 0.8700(12) 0.6589(12) 0.1423(8) 0.074(5) Uani 1 1 d . U . . .
H9BA H 0.9023 0.6669 0.1170 0.089 Uiso 1 1 calc R . . . .
C46 C 0.8008(11) 0.6737(10) 0.1395(7) 0.061(4) Uani 1 1 d . U . . .
H0CA H 0.7860 0.6907 0.1117 0.074 Uiso 1 1 calc R . . . .
C47 C 0.9722(12) 0.6141(13) 0.1857(8) 0.076(4) Uani 1 1 d . U . . .
H1CA H 0.9709 0.5858 0.2115 0.091 Uiso 1 1 calc R . . . .
C48 C 0.9821(13) 0.5717(12) 0.1349(8) 0.078(5) Uani 1 1 d . U . . .
H2CA H 0.9379 0.5308 0.1246 0.117 Uiso 1 1 calc GR . . . .
H3CA H 1.0294 0.5594 0.1394 0.117 Uiso 1 1 calc GR . . . .
H4CA H 0.9852 0.5983 0.1088 0.117 Uiso 1 1 calc GR . . . .
C49 C 1.0387(13) 0.6764(14) 0.2039(10) 0.094(6) Uani 1 1 d . U . . .
H5CA H 1.0446 0.7036 0.1781 0.141 Uiso 1 1 calc GR . . . .
H6CA H 1.0857 0.6641 0.2102 0.141 Uiso 1 1 calc GR . . . .
H7CA H 1.0296 0.7023 0.2351 0.141 Uiso 1 1 calc GR . . . .
C52 C 0.4705(11) 0.6771(11) 0.1936(6) 0.063(5) Uani 1 1 d . . . . .
H8CA H 0.4909 0.6651 0.2224 0.076 Uiso 1 1 calc R . . . .
C53 C 0.3901(11) 0.6790(9) 0.1886(7) 0.058(4) Uani 1 1 d . . . . .
H9CA H 0.3586 0.6680 0.2138 0.070 Uiso 1 1 calc R . . . .
C54 C 0.3620(10) 0.6969(8) 0.1466(6) 0.050(4) Uani 1 1 d . . . . .
C55 C 0.4114(10) 0.7127(8) 0.1093(6) 0.050(4) Uani 1 1 d . . . . .
H0DA H 0.3931 0.7255 0.0802 0.060 Uiso 1 1 calc R . . . .
C56 C 0.4860(9) 0.7092(7) 0.1157(6) 0.044(3) Uani 1 1 d . . . . .
H1DA H 0.5183 0.7187 0.0907 0.053 Uiso 1 1 calc R . . . .
C57 C 0.2769(12) 0.6954(10) 0.1388(6) 0.063(5) Uani 1 1 d . . . . .
H2DA H 0.2711 0.7175 0.1098 0.076 Uiso 1 1 calc R . . . .
C58 C 0.2557(12) 0.7385(11) 0.1860(7) 0.071(5) Uani 1 1 d . . . . .
H3DA H 0.2450 0.7120 0.2121 0.106 Uiso 1 1 calc GR . . . .
H4DA H 0.2101 0.7509 0.1758 0.106 Uiso 1 1 calc GR . . . .
H5DA H 0.2989 0.7795 0.1996 0.106 Uiso 1 1 calc GR . . . .
C59 C 0.2203(12) 0.6222(12) 0.1232(8) 0.080(6) Uani 1 1 d . . . . .
H6DA H 0.2383 0.5962 0.0960 0.121 Uiso 1 1 calc GR . . . .
H7DA H 0.1689 0.6236 0.1117 0.121 Uiso 1 1 calc GR . . . .
H8DA H 0.2181 0.6009 0.1524 0.121 Uiso 1 1 calc GR . . . .
C62 C 0.9396(14) 0.3656(10) 0.1180(7) 0.072(4) Uani 1 1 d . U . . .
H9DA H 0.8997 0.3399 0.0914 0.087 Uiso 1 1 calc R . . . .
C63 C 1.0142(15) 0.3669(12) 0.1140(9) 0.085(5) Uani 1 1 d . U . . .
H0EA H 1.0253 0.3422 0.0843 0.102 Uiso 1 1 calc R . . . .
C64 C 1.0768(16) 0.4053(13) 0.1545(9) 0.089(5) Uani 1 1 d . U . . .
C65 C 1.0538(15) 0.4407(12) 0.1953(9) 0.081(5) Uani 1 1 d . U . . .
H1EA H 1.0918 0.4669 0.2229 0.098 Uiso 1 1 calc R . . . .
C66 C 0.9816(14) 0.4397(11) 0.1977(8) 0.074(4) Uani 1 1 d . U . . .
H2EA H 0.9697 0.4661 0.2262 0.089 Uiso 1 1 calc R . . . .
C67 C 1.1593(18) 0.4024(16) 0.1521(12) 0.107(6) Uani 1 1 d . U . . .
H3EA H 1.1921 0.4395 0.1802 0.128 Uiso 1 1 calc R . . . .
C68 C 1.189(2) 0.4188(19) 0.1059(13) 0.140(11) Uani 1 1 d . U . . .
H4EA H 1.1483 0.3967 0.0770 0.210 Uiso 1 1 calc GR . . . .
H5EA H 1.2333 0.4031 0.1010 0.210 Uiso 1 1 calc GR . . . .
H6EA H 1.2037 0.4677 0.1088 0.210 Uiso 1 1 calc GR . . . .
C69 C 1.169(2) 0.3396(17) 0.1641(14) 0.141(11) Uani 1 1 d . U . . .
H7EA H 1.1567 0.3367 0.1982 0.211 Uiso 1 1 calc GR . . . .
H8EA H 1.2220 0.3397 0.1622 0.211 Uiso 1 1 calc GR . . . .
H9EA H 1.1338 0.3007 0.1397 0.211 Uiso 1 1 calc GR . . . .
C74 C 0.5333(7) 0.4356(8) 0.1820(6) 0.099(5) Uani 1 1 d . U . . .
C75 C 0.5975(9) 0.4749(7) 0.2184(5) 0.089(5) Uani 1 1 d G U . . .
H0FA H 0.5914 0.5068 0.2457 0.106 Uiso 1 1 calc R . . . .
C76 C 0.6709(7) 0.4665(6) 0.2138(4) 0.075(4) Uani 1 1 d G U . . .
H1FA H 0.7139 0.4928 0.2381 0.090 Uiso 1 1 calc R . . . .
N71 N 0.6800(7) 0.4188(6) 0.1728(5) 0.073(4) Uani 1 1 d G U . . .
C72 C 0.6158(9) 0.3795(6) 0.1365(4) 0.091(5) Uani 1 1 d G U . . .
H2FA H 0.6219 0.3475 0.1091 0.110 Uiso 1 1 calc R . . . .
C73 C 0.5424(7) 0.3879(7) 0.1411(5) 0.091(5) Uani 1 1 d G U . . .
H3FA H 0.4994 0.3616 0.1168 0.109 Uiso 1 1 calc R . . . .
C77 C 0.4591(17) 0.4535(15) 0.1909(11) 0.112(6) Uani 1 1 d D U . . .
H4FA H 0.4737 0.4851 0.2246 0.135 Uiso 1 1 calc R . . . .
C78 C 0.4347(17) 0.4955(15) 0.1566(11) 0.117(9) Uani 1 1 d D U . . .
H5FA H 0.4793 0.5331 0.1544 0.176 Uiso 1 1 calc GR . . . .
H6FA H 0.3950 0.5131 0.1707 0.176 Uiso 1 1 calc GR . . . .
H7FA H 0.4140 0.4673 0.1229 0.176 Uiso 1 1 calc GR . . . .
C79 C 0.3955(18) 0.3946(16) 0.2001(13) 0.126(9) Uani 1 1 d . U . . .
H8FA H 0.3863 0.3558 0.1721 0.189 Uiso 1 1 calc GR . . . .
H9FA H 0.3482 0.4072 0.2024 0.189 Uiso 1 1 calc GR . . . .
H0GA H 0.4108 0.3829 0.2316 0.189 Uiso 1 1 calc GR . . . .
C82 C 0.3375(13) 0.1505(10) 0.2139(8) 0.073(4) Uani 1 1 d . U . . .
H1GA H 0.3043 0.1363 0.2375 0.087 Uiso 1 1 calc R . . . .
C83 C 0.4208(15) 0.1522(12) 0.2196(10) 0.089(5) Uani 1 1 d . U . . .
H2GA H 0.4406 0.1352 0.2459 0.106 Uiso 1 1 calc R . . . .
C84 C 0.4691(16) 0.1791(12) 0.1855(11) 0.091(5) Uani 1 1 d . U . . .
C85 C 0.4370(16) 0.2007(12) 0.1479(11) 0.090(5) Uani 1 1 d . U . . .
H3GA H 0.4690 0.2181 0.1245 0.108 Uiso 1 1 calc R . . . .
C86 C 0.3598(15) 0.1992(11) 0.1411(9) 0.080(5) Uani 1 1 d . U . . .
H4GA H 0.3408 0.2174 0.1153 0.096 Uiso 1 1 calc R . . . .
C87 C 0.557(3) 0.183(2) 0.208(3) 0.089(7) Uani 0.55(6) 1 d . U . E 1
H5GA H 0.5560 0.1747 0.2430 0.107 Uiso 0.55(6) 1 calc R . . E 1
C87A C 0.550(4) 0.187(2) 0.177(3) 0.084(7) Uani 0.45(6) 1 d . U . E 2
H6GA H 0.5545 0.1847 0.1399 0.101 Uiso 0.45(6) 1 calc R . . E 2
C88 C 0.595(4) 0.253(3) 0.212(3) 0.090(12) Uani 0.55(6) 1 d . U . E 1
H7GA H 0.6401 0.2585 0.1935 0.135 Uiso 0.55(6) 1 calc GR . . E 1
H8GA H 0.6126 0.2755 0.2473 0.135 Uiso 0.55(6) 1 calc GR . . E 1
H9GA H 0.5598 0.2737 0.1971 0.135 Uiso 0.55(6) 1 calc GR . . E 1
C88A C 0.564(4) 0.123(3) 0.194(3) 0.077(12) Uani 0.45(6) 1 d . U . E 2
H0HA H 0.5772 0.1332 0.2305 0.116 Uiso 0.45(6) 1 calc GR . . E 2
H1HA H 0.6064 0.1125 0.1778 0.116 Uiso 0.45(6) 1 calc GR . . E 2
H2HA H 0.5172 0.0846 0.1834 0.116 Uiso 0.45(6) 1 calc GR . . E 2
C89 C 0.578(3) 0.125(3) 0.176(3) 0.078(11) Uani 0.55(6) 1 d . U . E 1
H3HA H 0.5751 0.0898 0.1950 0.117 Uiso 0.55(6) 1 calc GR . . E 1
H4HA H 0.6302 0.1422 0.1681 0.117 Uiso 0.55(6) 1 calc GR . . E 1
H5HA H 0.5417 0.1073 0.1448 0.117 Uiso 0.55(6) 1 calc GR . . E 1
C89A C 0.616(4) 0.248(3) 0.210(4) 0.088(14) Uani 0.45(6) 1 d . U . E 2
H6HA H 0.6158 0.2899 0.1998 0.133 Uiso 0.45(6) 1 calc GR . . E 2
H7HA H 0.6661 0.2407 0.2060 0.133 Uiso 0.45(6) 1 calc GR . . E 2
H8HA H 0.6087 0.2518 0.2457 0.133 Uiso 0.45(6) 1 calc GR . . E 2
C93A C -0.058(2) 0.1281(19) 0.1986(12) 0.075(6) Uani 0.44(2) 1 d . U . F 1
H9HA H -0.0843 0.1172 0.2262 0.090 Uiso 0.44(2) 1 calc R . . F 1
C92A C 0.020(2) 0.131(2) 0.1995(14) 0.066(6) Uani 0.44(2) 1 d G U . F 1
H0IA H 0.0465 0.1219 0.2275 0.080 Uiso 0.44(2) 1 calc R . . F 1
N91A N 0.0593(18) 0.147(3) 0.1583(18) 0.055(6) Uani 0.44(2) 1 d G U . F 1
C96A C 0.020(2) 0.161(2) 0.1163(15) 0.063(6) Uani 0.44(2) 1 d G U . F 1
H1IA H 0.0462 0.1715 0.0888 0.075 Uiso 0.44(2) 1 calc R . . F 1
C95A C -0.058(2) 0.158(2) 0.1155(13) 0.071(6) Uani 0.44(2) 1 d G U . F 1
H2IA H -0.0846 0.1668 0.0874 0.085 Uiso 0.44(2) 1 calc R . . F 1
C94A C -0.0975(17) 0.1415(19) 0.1567(14) 0.076(6) Uani 0.44(2) 1 d G U . F 1
C94 C -0.1082(12) 0.1522(14) 0.1349(11) 0.076(6) Uani 0.56(2) 1 d . U . F 2
C93 C -0.0790(15) 0.1332(14) 0.1778(10) 0.075(6) Uani 0.56(2) 1 d G U . F 2
H3IA H -0.1115 0.1201 0.2021 0.090 Uiso 0.56(2) 1 calc R . . F 2
C92 C -0.0012(16) 0.1339(17) 0.1845(10) 0.066(6) Uani 0.56(2) 1 d G U . F 2
H4IA H 0.0184 0.1212 0.2133 0.080 Uiso 0.56(2) 1 calc R . . F 2
N91 N 0.0473(13) 0.153(2) 0.1483(13) 0.055(6) Uani 0.56(2) 1 d G U . F 2
C96 C 0.0181(16) 0.1725(19) 0.1053(12) 0.063(6) Uani 0.56(2) 1 d G U . F 2
H5IA H 0.0506 0.1856 0.0811 0.075 Uiso 0.56(2) 1 calc R . . F 2
C95 C -0.0597(16) 0.1718(16) 0.0986(10) 0.071(6) Uani 0.56(2) 1 d G U . F 2
H6IA H -0.0793 0.1845 0.0699 0.085 Uiso 0.56(2) 1 calc R . . F 2
C97 C -0.190(2) 0.152(2) 0.1265(15) 0.074(6) Uani 0.56(2) 1 d . U . F 2
H7IA H -0.1964 0.1637 0.0927 0.089 Uiso 0.56(2) 1 calc R . . F 2
C97A C -0.181(3) 0.142(3) 0.157(2) 0.074(6) Uani 0.44(2) 1 d . U . F 1
H8IA H -0.1943 0.1396 0.1915 0.089 Uiso 0.44(2) 1 calc R . . F 1
C98 C -0.205(3) 0.212(2) 0.1646(17) 0.073(8) Uani 0.56(2) 1 d . U . F 2
H9IA H -0.2602 0.2040 0.1642 0.109 Uiso 0.56(2) 1 calc GR . . F 2
H0JA H -0.1818 0.2544 0.1545 0.109 Uiso 0.56(2) 1 calc GR . . F 2
H1JA H -0.1811 0.2142 0.1987 0.109 Uiso 0.56(2) 1 calc GR . . F 2
C98A C -0.232(4) 0.074(3) 0.120(3) 0.073(8) Uani 0.44(2) 1 d . U . F 1
H2JA H -0.2243 0.0775 0.0848 0.109 Uiso 0.44(2) 1 calc GR . . F 1
H3JA H -0.2864 0.0679 0.1232 0.109 Uiso 0.44(2) 1 calc GR . . F 1
H4JA H -0.2173 0.0364 0.1278 0.109 Uiso 0.44(2) 1 calc GR . . F 1
C99 C -0.248(3) 0.090(2) 0.122(2) 0.074(9) Uani 0.56(2) 1 d . U . F 2
H5JA H -0.2567 0.0815 0.1557 0.112 Uiso 0.56(2) 1 calc GR . . F 2
H6JA H -0.2321 0.0536 0.1030 0.112 Uiso 0.56(2) 1 calc GR . . F 2
H7JA H -0.2963 0.0912 0.1042 0.112 Uiso 0.56(2) 1 calc GR . . F 2
C99A C -0.195(4) 0.205(3) 0.143(2) 0.074(9) Uani 0.44(2) 1 d . U . F 1
H8JA H -0.1505 0.2442 0.1584 0.112 Uiso 0.44(2) 1 calc GR . . F 1
H9JA H -0.2412 0.2108 0.1562 0.112 Uiso 0.44(2) 1 calc GR . . F 1
H0KA H -0.2012 0.1995 0.1065 0.112 Uiso 0.44(2) 1 calc GR . . F 1
C102 C 0.5314(11) 0.2905(11) 0.3458(8) 0.072(5) Uani 1 1 d . . . . .
H1KA H 0.4999 0.2464 0.3460 0.086 Uiso 1 1 calc R . . . .
C103 C 0.6090(11) 0.3047(9) 0.3540(8) 0.065(5) Uani 1 1 d . . . . .
H2KA H 0.6294 0.2705 0.3611 0.078 Uiso 1 1 calc R . . . .
C104 C 0.6610(11) 0.3679(9) 0.3524(7) 0.060(4) Uani 1 1 d . . . . .
C105 C 0.6239(16) 0.4166(9) 0.3416(8) 0.082(7) Uani 1 1 d . . . . .
H3KA H 0.6545 0.4599 0.3387 0.099 Uiso 1 1 calc R . . . .
C106 C 0.5447(11) 0.4009(10) 0.3353(9) 0.076(6) Uani 1 1 d . . . . .
H4KA H 0.5223 0.4345 0.3294 0.091 Uiso 1 1 calc R . . . .
C107 C 0.7486(10) 0.3903(9) 0.3623(7) 0.061(5) Uani 1 1 d . . . . .
H5KA H 0.7676 0.4406 0.3717 0.073 Uiso 1 1 calc R . . . .
C108 C 0.7798(12) 0.3623(10) 0.4057(7) 0.069(5) Uani 1 1 d . . . . .
H6KA H 0.7511 0.3679 0.4342 0.103 Uiso 1 1 calc GR . . . .
H7KA H 0.8344 0.3870 0.4165 0.103 Uiso 1 1 calc GR . . . .
H8KA H 0.7735 0.3144 0.3936 0.103 Uiso 1 1 calc GR . . . .
C109 C 0.7804(12) 0.3665(10) 0.3120(8) 0.069(5) Uani 1 1 d . . . . .
H9KA H 0.7848 0.3213 0.3108 0.104 Uiso 1 1 calc GR . . . .
H0LA H 0.8311 0.3979 0.3114 0.104 Uiso 1 1 calc GR . . . .
H1LA H 0.7449 0.3655 0.2828 0.104 Uiso 1 1 calc GR . . . .
C112 C 0.1845(13) 0.2428(10) 0.3183(7) 0.068(5) Uani 1 1 d . . . . .
H2LA H 0.2000 0.2038 0.3184 0.081 Uiso 1 1 calc R . . . .
C113 C 0.1067(11) 0.2391(10) 0.3191(8) 0.065(5) Uani 1 1 d . . . . .
H3LA H 0.0712 0.1966 0.3191 0.079 Uiso 1 1 calc R . . . .
C114 C 0.0777(12) 0.2928(9) 0.3197(8) 0.069(5) Uani 1 1 d . . . . .
C115 C 0.1354(16) 0.3557(10) 0.3187(9) 0.084(7) Uani 1 1 d . . . . .
H4LA H 0.1210 0.3950 0.3177 0.101 Uiso 1 1 calc R . . . .
C116 C 0.2114(12) 0.3576(9) 0.3192(8) 0.068(5) Uani 1 1 d . . . . .
H5LA H 0.2478 0.4004 0.3210 0.081 Uiso 1 1 calc R . . . .
C117 C -0.0084(11) 0.2875(9) 0.3258(8) 0.063(4) Uani 1 1 d . . . . .
H6LA H -0.0362 0.2399 0.3269 0.075 Uiso 1 1 calc R . . . .
C118 C -0.0427(14) 0.3030(13) 0.2756(9) 0.090(7) Uani 1 1 d . . . . .
H7LA H -0.0230 0.3513 0.2767 0.136 Uiso 1 1 calc GR . . . .
H8LA H -0.0989 0.2892 0.2728 0.136 Uiso 1 1 calc GR . . . .
H9LA H -0.0273 0.2780 0.2464 0.136 Uiso 1 1 calc GR . . . .
C119 C -0.0196(16) 0.3344(11) 0.3741(8) 0.089(7) Uani 1 1 d . . . . .
H0MA H 0.0042 0.3246 0.4042 0.133 Uiso 1 1 calc GR . . . .
H1MA H -0.0746 0.3265 0.3756 0.133 Uiso 1 1 calc GR . . . .
H2MA H 0.0048 0.3815 0.3728 0.133 Uiso 1 1 calc GR . . . .
C122 C 1.0144(11) 0.2990(8) 0.5219(7) 0.058(3) Uani 1 1 d . U . . .
H122 H 1.0112 0.3334 0.5486 0.070 Uiso 1 1 calc R . . . .
C123 C 1.0832(13) 0.2912(10) 0.5160(8) 0.070(4) Uani 1 1 d . U . . .
H123 H 1.1267 0.3192 0.5392 0.084 Uiso 1 1 calc R . . . .
C124 C 1.0939(13) 0.2415(10) 0.4753(9) 0.071(4) Uani 1 1 d . U . . .
C125 C 1.0260(14) 0.2009(10) 0.4411(8) 0.075(4) Uani 1 1 d . U . . .
H125 H 1.0291 0.1675 0.4137 0.090 Uiso 1 1 calc R . . . .
C126 C 0.9567(13) 0.2110(9) 0.4486(7) 0.063(4) Uani 1 1 d . U . . .
H126 H 0.9134 0.1850 0.4244 0.076 Uiso 1 1 calc R . . . .
C127 C 1.1716(15) 0.2335(12) 0.4664(10) 0.084(4) Uani 1 1 d . U . . .
H127 H 1.1578 0.1998 0.4336 0.101 Uiso 1 1 calc R . . . .
C128 C 1.2305(15) 0.2894(13) 0.4535(11) 0.099(7) Uani 1 1 d . U . . .
H12A H 1.2086 0.3035 0.4249 0.149 Uiso 1 1 calc GR . . . .
H12B H 1.2744 0.2745 0.4444 0.149 Uiso 1 1 calc GR . . . .
H12C H 1.2476 0.3274 0.4826 0.149 Uiso 1 1 calc GR . . . .
C129 C 1.1950(15) 0.1924(12) 0.5027(10) 0.093(6) Uani 1 1 d . U . . .
H12D H 1.1635 0.1917 0.5302 0.140 Uiso 1 1 calc GR . . . .
H12E H 1.2494 0.2132 0.5167 0.140 Uiso 1 1 calc GR . . . .
H12F H 1.1868 0.1462 0.4843 0.140 Uiso 1 1 calc GR . . . .
C132 C 0.6922(12) 0.2955(10) 0.5586(7) 0.065(5) Uani 1 1 d . . . . .
H132 H 0.7354 0.3165 0.5839 0.078 Uiso 1 1 calc R . . . .
C133 C 0.6198(14) 0.2961(11) 0.5710(9) 0.079(6) Uani 1 1 d . . . . .
H133 H 0.6143 0.3170 0.6038 0.094 Uiso 1 1 calc R . . . .
C134 C 0.5536(11) 0.2641(11) 0.5327(8) 0.072(5) Uani 1 1 d . . . . .
C135 C 0.5705(12) 0.2335(11) 0.4835(7) 0.070(5) Uani 1 1 d . . . . .
H135 H 0.5299 0.2129 0.4563 0.084 Uiso 1 1 calc R . . . .
C136 C 0.6441(10) 0.2342(9) 0.4764(7) 0.059(4) Uani 1 1 d . . . . .
H136 H 0.6528 0.2111 0.4452 0.071 Uiso 1 1 calc R . . . .
C137 C 0.4710(14) 0.2610(14) 0.5461(11) 0.091(7) Uani 1 1 d . . . . .
H137 H 0.4761 0.2885 0.5809 0.109 Uiso 1 1 calc R . . . .
C138 C 0.4330(12) 0.2929(14) 0.5081(10) 0.092(7) Uani 1 1 d . . . . .
H13A H 0.4683 0.3369 0.5068 0.138 Uiso 1 1 calc DGR . . . .
H13B H 0.3851 0.2985 0.5190 0.138 Uiso 1 1 calc GR . . . .
H13C H 0.4216 0.2633 0.4745 0.138 Uiso 1 1 calc GR . . . .
C139 C 0.4230(16) 0.1901(16) 0.5447(12) 0.118(10) Uani 1 1 d . . . . .
H13D H 0.4346 0.1593 0.5172 0.177 Uiso 1 1 calc GR . . . .
H13E H 0.3683 0.1866 0.5392 0.177 Uiso 1 1 calc GR . . . .
H13F H 0.4346 0.1780 0.5768 0.177 Uiso 1 1 calc GR . . . .
C142 C 0.8262(12) 0.4234(8) 0.0123(7) 0.061(4) Uani 1 1 d . U . . .
H3MA H 0.8455 0.3864 0.0112 0.073 Uiso 1 1 calc R . . . .
C143 C 0.7483(12) 0.4141(8) 0.0171(7) 0.062(4) Uani 1 1 d . U . . .
H4MA H 0.7163 0.3708 0.0188 0.074 Uiso 1 1 calc R . . . .
C144 C 0.7152(11) 0.4697(8) 0.0196(6) 0.054(3) Uani 1 1 d . U . . .
C145 C 0.7708(12) 0.5323(8) 0.0168(8) 0.068(4) Uani 1 1 d . U . . .
H5MA H 0.7533 0.5704 0.0177 0.081 Uiso 1 1 calc R . . . .
C146 C 0.8427(14) 0.5404(10) 0.0132(11) 0.089(7) Uani 1 1 d . U . . .
H6MA H 0.8760 0.5838 0.0131 0.106 Uiso 1 1 calc R . . . .
C147 C 0.6302(11) 0.4581(9) 0.0216(7) 0.060(4) Uani 1 1 d . . . . .
H7MA H 0.6077 0.4117 0.0275 0.072 Uiso 1 1 calc R . . . .
C148 C 0.6172(13) 0.5089(9) 0.0669(7) 0.070(5) Uani 1 1 d . . . . .
H8MA H 0.6452 0.5061 0.0982 0.105 Uiso 1 1 calc GR . . . .
H9MA H 0.5621 0.4977 0.0697 0.105 Uiso 1 1 calc GR . . . .
H0NA H 0.6359 0.5547 0.0612 0.105 Uiso 1 1 calc GR . . . .
C149 C 0.5908(10) 0.4609(9) -0.0297(7) 0.058(4) Uani 1 1 d . . . . .
H1NA H 0.6100 0.5066 -0.0356 0.087 Uiso 1 1 calc GR . . . .
H2NA H 0.5351 0.4488 -0.0295 0.087 Uiso 1 1 calc GR . . . .
H3NA H 0.6024 0.4292 -0.0565 0.087 Uiso 1 1 calc GR . . . .
C152 C 0.8479(11) 0.4822(8) 0.5543(7) 0.056(3) Uani 1 1 d . U . . .
H152 H 0.8792 0.4695 0.5778 0.068 Uiso 1 1 calc R . . . .
C153 C 0.7710(12) 0.4783(11) 0.5610(8) 0.071(5) Uani 1 1 d . U . . .
H153 H 0.7503 0.4628 0.5890 0.085 Uiso 1 1 calc R . . . .
C154 C 0.7246(14) 0.4974(14) 0.5257(9) 0.087(6) Uani 1 1 d . U . . .
C155 C 0.7626(13) 0.5211(12) 0.4850(8) 0.076(5) Uani 1 1 d . U . . .
H155 H 0.7342 0.5342 0.4601 0.091 Uiso 1 1 calc R . . . .
C156 C 0.8358(11) 0.5254(9) 0.4808(7) 0.060(4) Uani 1 1 d . U . . .
H156 H 0.8589 0.5434 0.4543 0.072 Uiso 1 1 calc R . . . .
C157 C 0.6377(14) 0.4785(17) 0.5300(9) 0.124(8) Uani 1 1 d D U . . .
H157 H 0.6244 0.4358 0.5426 0.149 Uiso 1 1 calc R . . . .
C158 C 0.5805(14) 0.4661(19) 0.4827(10) 0.143(11) Uani 1 1 d D U . . .
H15A H 0.5522 0.4990 0.4872 0.215 Uiso 1 1 calc GR . . . .
H15B H 0.5443 0.4205 0.4769 0.215 Uiso 1 1 calc DGR . . . .
H15C H 0.6084 0.4707 0.4536 0.215 Uiso 1 1 calc GR . . . .
C159 C 0.6257(19) 0.5302(19) 0.5697(12) 0.170(14) Uani 1 1 d D U . . .
H15D H 0.6568 0.5330 0.6014 0.256 Uiso 1 1 calc GR . . . .
H15E H 0.5712 0.5181 0.5741 0.256 Uiso 1 1 calc GR . . . .
H15F H 0.6411 0.5738 0.5599 0.256 Uiso 1 1 calc GR . . . .
C162 C 0.8324(10) -0.0066(9) 0.5303(7) 0.058(3) Uani 1 1 d . U . . .
H4NA H 0.8496 -0.0253 0.5564 0.069 Uiso 1 1 calc R . . . .
C163 C 0.7568(11) 0.0038(10) 0.5275(7) 0.066(4) Uani 1 1 d . U . . .
H5NA H 0.7217 -0.0101 0.5502 0.079 Uiso 1 1 calc R . . . .
C164 C 0.7387(13) 0.0364(10) 0.4883(8) 0.069(4) Uani 1 1 d . U . . .
C165 C 0.7840(12) 0.0487(10) 0.4523(8) 0.069(4) Uani 1 1 d . U . . .
H6NA H 0.7670 0.0644 0.4244 0.083 Uiso 1 1 calc R . . . .
C166 C 0.8544(12) 0.0386(9) 0.4557(7) 0.064(4) Uani 1 1 d . U . . .
H7NA H 0.8878 0.0504 0.4316 0.077 Uiso 1 1 calc R . . . .
C167 C 0.6561(13) 0.0502(13) 0.4870(9) 0.091(5) Uani 1 1 d D U . . .
H8NA H 0.6603 0.0812 0.4631 0.110 Uiso 1 1 calc R . . . .
C168 C 0.6477(13) 0.0944(11) 0.5363(7) 0.073(5) Uani 1 1 d . U . . .
H9NA H 0.6580 0.0744 0.5648 0.110 Uiso 1 1 calc GR . . . .
H0OA H 0.5953 0.0975 0.5346 0.110 Uiso 1 1 calc GR . . . .
H1OA H 0.6845 0.1396 0.5410 0.110 Uiso 1 1 calc GR . . . .
C169 C 0.5902(14) -0.0076(14) 0.4613(11) 0.117(10) Uani 1 1 d D U . . .
H2OA H 0.6024 -0.0278 0.4290 0.175 Uiso 1 1 calc GR . . . .
H3OA H 0.5451 0.0076 0.4555 0.175 Uiso 1 1 calc GR . . . .
H4OA H 0.5790 -0.0410 0.4825 0.175 Uiso 1 1 calc GR . . . .
C172 C 0.1609(17) -0.0343(12) 0.0193(8) 0.085(7) Uani 1 1 d . . . . .
H5OA H 0.1265 -0.0764 0.0216 0.102 Uiso 1 1 calc R . . . .
C173 C 0.239(2) -0.0264(13) 0.0237(9) 0.100(9) Uani 1 1 d . . . . .
H6OA H 0.2548 -0.0639 0.0278 0.120 Uiso 1 1 calc R . . . .
C174 C 0.2965(17) 0.0356(13) 0.0224(9) 0.089(7) Uani 1 1 d . . . . .
C175 C 0.2619(18) 0.0852(13) 0.0133(9) 0.094(8) Uani 1 1 d . . . . .
H7OA H 0.2948 0.1276 0.0104 0.112 Uiso 1 1 calc R . . . .
C176 C 0.1855(16) 0.0759(11) 0.0084(9) 0.083(6) Uani 1 1 d . . . . .
H8OA H 0.1682 0.1122 0.0024 0.099 Uiso 1 1 calc R . . . .
C177 C 0.3815(17) 0.0509(16) 0.0270(10) 0.104(9) Uani 1 1 d . . . . .
H9OA H 0.4031 0.1011 0.0364 0.125 Uiso 1 1 calc R . . . .
C178 C 0.4114(12) 0.0290(12) -0.0235(8) 0.081(6) Uani 1 1 d . . . . .
H0PA H 0.3998 -0.0201 -0.0315 0.121 Uiso 1 1 calc GR . . . .
H1PA H 0.4672 0.0502 -0.0200 0.121 Uiso 1 1 calc GR . . . .
H2PA H 0.3861 0.0430 -0.0508 0.121 Uiso 1 1 calc GR . . . .
C179 C 0.4137(17) 0.0244(12) 0.0720(9) 0.106(9) Uani 1 1 d . . . . .
H3PA H 0.3851 0.0309 0.1004 0.159 Uiso 1 1 calc GR . . . .
H4PA H 0.4683 0.0494 0.0825 0.159 Uiso 1 1 calc GR . . . .
H5PA H 0.4077 -0.0236 0.0609 0.159 Uiso 1 1 calc GR . . . .
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'
I I -0.3257 6.8362 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -12 9 0.0117
1 12 -9 0.0207
0 -5 -14 0.0228
0 5 14 0.0228
12 -5 0 0.0803
-12 5 0 0.0873
-11 6 6 0.0766
-2 13 2 0.0290
1 -13 3 0.0213
-2 13 -7 0.0286
1 7 -16 0.0228
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
N1 I1 N11 176.3(5) . . ?
N21 I2 N31 179.4(5) . . ?
N41 I3 N51 177.5(4) . . ?
N71 I4 N61 178.7(5) . . ?
N81 I5 N91 177.6(8) . . ?
N91A I5 N81 174.5(11) . . ?
N111 I6 N101 175.1(5) . . ?
N121 I7 N131 177.2(5) . . ?
N141 I8 N141 180.0 2_765 . ?
N151 I9 N151 180.0 2_766 . ?
N161 I10 N161 180.0 . 2_756 ?
N171 I11 N171 180.0 . 2 ?
F202 P201 F203 94.6(11) . . ?
F202 P201 F204 177.2(12) . . ?
F202 P201 F205 88.3(11) . . ?
F202 P201 F207 84.6(11) . . ?
F203 P201 F205 176.2(12) . . ?
F204 P201 F203 85.5(11) . . ?
F204 P201 F205 91.5(10) . . ?
F204 P201 F207 92.7(11) . . ?
F206 P201 F202 95.8(12) . . ?
F206 P201 F203 93.1(11) . . ?
F206 P201 F204 87.0(12) . . ?
F206 P201 F205 89.1(11) . . ?
F206 P201 F207 179.5(12) . . ?
F207 P201 F203 86.5(10) . . ?
F207 P201 F205 91.3(11) . . ?
F212 P211 F213 90.4(9) . . ?
F212 P211 F214 178.6(10) . . ?
F213 P211 F214 89.4(10) . . ?
F215 P211 F212 93.8(11) . . ?
F215 P211 F213 175.7(11) . . ?
F215 P211 F214 86.3(10) . . ?
F215 P211 F216 89.8(9) . . ?
F216 P211 F212 89.4(8) . . ?
F216 P211 F213 90.7(9) . . ?
F216 P211 F214 89.2(9) . . ?
F217 P211 F212 92.5(10) . . ?
F217 P211 F213 87.3(9) . . ?
F217 P211 F214 88.9(9) . . ?
F217 P211 F215 92.0(10) . . ?
F217 P211 F216 177.3(12) . . ?
F222 P221 F223 88.4(7) . . ?
F222 P221 F225 91.6(8) . . ?
F222 P221 F226 92.8(9) . . ?
F222 P221 F227 90.2(10) . . ?
F223 P221 F226 91.4(7) . . ?
F224 P221 F222 178.0(10) . . ?
F224 P221 F223 90.4(7) . . ?
F224 P221 F225 89.6(8) . . ?
F224 P221 F226 88.8(10) . . ?
F224 P221 F227 88.2(9) . . ?
F225 P221 F223 179.9(10) . . ?
F225 P221 F226 88.5(8) . . ?
F225 P221 F227 90.8(9) . . ?
F227 P221 F223 89.3(8) . . ?
F227 P221 F226 177.0(10) . . ?
F232 P231 F234 90.8(9) . . ?
F232 P231 F235 91.7(9) . . ?
F232 P231 F240 88.9(8) . . ?
F232 P231 F241 87.5(8) . . ?
F233 P231 F232 179.5(7) . . ?
F233 P231 F234 89.4(9) . . ?
F233 P231 F235 88.8(10) . . ?
F233 P231 F240 91.3(8) . . ?
F233 P231 F241 92.1(8) . . ?
F235 P231 F234 81.4(14) . . ?
F236 P231 F232 93.2(10) . . ?
F236 P231 F233 86.7(10) . . ?
F236 P231 F234 172.9(16) . . ?
F236 P231 F235 92.6(16) . . ?
F236 P231 F237 95.7(17) . . ?
F237 P231 F232 92.0(11) . . ?
F237 P231 F233 87.6(11) . . ?
F237 P231 F234 90.0(15) . . ?
F237 P231 F235 170.7(16) . . ?
F238 P231 F232 87.6(9) . . ?
F238 P231 F233 92.1(9) . . ?
F238 P231 F240 174.6(14) . . ?
F238 P231 F241 88.9(14) . . ?
F239 P231 F232 91.2(10) . . ?
F239 P231 F233 89.2(10) . . ?
F239 P231 F238 90.5(15) . . ?
F239 P231 F240 93.8(14) . . ?
F239 P231 F241 178.6(12) . . ?
F240 P231 F241 86.8(12) . . ?
F252 P251 F254 175.7(10) . . ?
F252 P251 F255 90.2(9) . . ?
F252 P251 F257 89.3(9) . . ?
F253 P251 F252 91.2(10) . . ?
F253 P251 F254 90.1(8) . . ?
F253 P251 F255 178.5(9) . . ?
F253 P251 F257 90.8(8) . . ?
F254 P251 F257 86.6(7) . . ?
F255 P251 F254 88.4(8) . . ?
F255 P251 F257 88.7(6) . . ?
F256 P251 F252 90.3(11) . . ?
F256 P251 F253 92.8(10) . . ?
F256 P251 F254 93.7(10) . . ?
F256 P251 F255 87.7(9) . . ?
F256 P251 F257 176.4(9) . . ?
F262 P261 F263 176.0(9) . . ?
F262 P261 F264 86.7(19) . . ?
F262 P261 F265 98.5(18) . . ?
F262 P261 F266 93(2) . . ?
F262 P261 F267 75.0(17) . . ?
F262 P261 F268 94.9(10) . . ?
F262 P261 F269 83.8(12) . . ?
F262 P261 F270 85.0(10) . . ?
F262 P261 F271 93.2(11) . . ?
F263 P261 F267 108.6(17) . . ?
F264 P261 F263 95.2(19) . . ?
F264 P261 F265 93(3) . . ?
F264 P261 F266 162(3) . . ?
F264 P261 F267 89(2) . . ?
F265 P261 F263 77.9(17) . . ?
F265 P261 F266 104(3) . . ?
F265 P261 F267 173(2) . . ?
F266 P261 F263 86(2) . . ?
F266 P261 F267 74(2) . . ?
F268 P261 F263 88.5(8) . . ?
F268 P261 F269 88.8(13) . . ?
F269 P261 F263 94.1(12) . . ?
F270 P261 F263 91.7(8) . . ?
F270 P261 F268 178.7(15) . . ?
F270 P261 F269 92.5(14) . . ?
F270 P261 F271 89.9(14) . . ?
F271 P261 F263 89.1(9) . . ?
F271 P261 F268 88.8(13) . . ?
F271 P261 F269 176.0(14) . . ?
F282 P281 F286 89.9(8) . . ?
F283 P281 F282 87.7(10) . . ?
F283 P281 F284 94.8(11) . . ?
F283 P281 F285 177.4(11) . . ?
F283 P281 F286 89.1(10) . . ?
F283 P281 F287 92.5(10) . . ?
F284 P281 F282 177.0(11) . . ?
F284 P281 F285 87.3(11) . . ?
F284 P281 F286 88.5(9) . . ?
F284 P281 F287 90.1(9) . . ?
F285 P281 F282 90.1(9) . . ?
F285 P281 F286 89.5(9) . . ?
F285 P281 F287 88.9(9) . . ?
F287 P281 F282 91.4(8) . . ?
F287 P281 F286 177.9(9) . . ?
F292 P291 F296 92.8(11) . . ?
F292 P291 F297 89.3(11) . . ?
F293 P291 F292 87.3(11) . . ?
F293 P291 F294 91.2(12) . . ?
F293 P291 F296 87.3(9) . . ?
F293 P291 F297 91.1(8) . . ?
F294 P291 F292 178.3(13) . . ?
F294 P291 F296 86.4(11) . . ?
F294 P291 F297 91.5(11) . . ?
F295 P291 F292 93.4(13) . . ?
F295 P291 F293 177.6(11) . . ?
F295 P291 F294 88.1(13) . . ?
F295 P291 F296 90.3(10) . . ?
F295 P291 F297 91.2(10) . . ?
F296 P291 F297 177.3(10) . . ?
F302 P301 F303 90.0 . . ?
F302 P301 F304 179.9(2) . . ?
F302 P301 F307 90.0 . . ?
F304 P301 F303 89.9 . . ?
F305 P301 F302 90.0 . . ?
F305 P301 F303 179.98(8) . . ?
F305 P301 F304 90.0 . . ?
F305 P301 F306 90.0 . . ?
F305 P301 F307 90.1 . . ?
F306 P301 F302 90.0 . . ?
F306 P301 F303 90.0 . . ?
F306 P301 F304 90.0 . . ?
F306 P301 F307 179.93(13) . . ?
F307 P301 F303 90.0 . . ?
F307 P301 F304 90.0 . . ?
F312 P311 F313 89.9 . . ?
F312 P311 F317 90.0 . . ?
F314 P311 F312 179.98(6) . . ?
F314 P311 F313 90.0 . . ?
F314 P311 F315 90.0 . . ?
F314 P311 F316 90.0 . . ?
F314 P311 F317 90.0 . . ?
F315 P311 F312 90.0 . . ?
F315 P311 F313 179.93(8) . . ?
F315 P311 F316 90.0 . . ?
F315 P311 F317 90.1 . . ?
F316 P311 F312 90.0 . . ?
F316 P311 F313 90.0 . . ?
F316 P311 F317 179.92(6) . . ?
F317 P311 F313 89.9 . . ?
F322 P321 F324 179.9(11) . . ?
F322 P321 F325 90.0 . . ?
F323 P321 F322 90.0 . . ?
F323 P321 F324 90.0 . . ?
F323 P321 F325 180.0 . . ?
F323 P321 F326 90.0 . . ?
F324 P321 F325 90.0 . . ?
F326 P321 F322 90.0 . . ?
F326 P321 F324 90.0 . . ?
F326 P321 F325 90.0 . . ?
F327 P321 F322 90.0 . . ?
F327 P321 F323 90.0 . . ?
F327 P321 F324 90.0 . . ?
F327 P321 F325 90.0 . . ?
F327 P321 F326 179.9 . . ?
C2 N1 I1 118.6(12) . . ?
C2 N1 C6 121.4(16) . . ?
C6 N1 I1 119.8(12) . . ?
C12 N11 I1 116.7(11) . . ?
C16 N11 I1 117.7(11) . . ?
C16 N11 C12 125.5(16) . . ?
C22 N21 I2 119.4(12) . . ?
C26 N21 I2 121.0(12) . . ?
C26 N21 C22 119.6(17) . . ?
C32 N31 I2 120.6(13) . . ?
C32 N31 C36 120.8(18) . . ?
C36 N31 I2 118.6(13) . . ?
C42 N41 I3 120.4(11) . . ?
C46 N41 I3 120.9(11) . . ?
C46 N41 C42 118.6(15) . . ?
C52 N51 I3 118.2(11) . . ?
C52 N51 C56 122.2(14) . . ?
C56 N51 I3 119.4(10) . . ?
C62 N61 I4 121.4(16) . . ?
C62 N61 C66 120(2) . . ?
C66 N61 I4 118.0(15) . . ?
C82 N81 I5 114.6(15) . . ?
C86 N81 I5 120.5(16) . . ?
C86 N81 C82 125(2) . . ?
C102 N101 I6 122.6(12) . . ?
C106 N101 I6 120.0(12) . . ?
C106 N101 C102 117.5(16) . . ?
C112 N111 I6 120.8(11) . . ?
C116 N111 I6 123.3(12) . . ?
C116 N111 C112 115.0(16) . . ?
C122 N121 I7 123.4(11) . . ?
C126 N121 I7 123.3(13) . . ?
C126 N121 C122 113.3(16) . . ?
C132 N131 I7 118.7(12) . . ?
C136 N131 I7 121.0(13) . . ?
C136 N131 C132 119.9(17) . . ?
C142 N141 I8 123.0(13) . . ?
C142 N141 C146 117.8(18) . . ?
C146 N141 I8 119.1(13) . . ?
C152 N151 I9 117.2(12) . . ?
C156 N151 I9 120.6(12) . . ?
C156 N151 C152 122.1(16) . . ?
C162 N161 I10 119.5(12) . . ?
C162 N161 C166 123.2(17) . . ?
C166 N161 I10 117.2(12) . . ?
C172 N171 I11 121.8(16) . . ?
C176 N171 I11 124.0(16) . . ?
C176 N171 C172 114(2) . . ?
N1 C2 H 120.0 . . ?
N1 C2 C3 120.0(16) . . ?
C3 C2 H 120.0 . . ?
C2 C3 HA 119.9 . . ?
C4 C3 C2 120.2(16) . . ?
C4 C3 HA 119.9 . . ?
C3 C4 C5 117.8(18) . . ?
C3 C4 C7 121.7(15) . . ?
C5 C4 C7 120.4(16) . . ?
C4 C5 HB 120.6 . . ?
C6 C5 C4 118.7(16) . . ?
C6 C5 HB 120.6 . . ?
N1 C6 C5 121.8(15) . . ?
N1 C6 HC 119.1 . . ?
C5 C6 HC 119.1 . . ?
C4 C7 HD 108.1 . . ?
C4 C7 C8 110.0(16) . . ?
C4 C7 C9 112.9(15) . . ?
C8 C7 HD 108.1 . . ?
C9 C7 HD 108.1 . . ?
C9 C7 C8 109.5(15) . . ?
C7 C8 HE 109.5 . . ?
C7 C8 HF 109.5 . . ?
C7 C8 HG 109.5 . . ?
HE C8 HF 109.5 . . ?
HE C8 HG 109.5 . . ?
HF C8 HG 109.5 . . ?
C7 C9 HH 109.5 . . ?
C7 C9 HI 109.5 . . ?
C7 C9 HJ 109.5 . . ?
HH C9 HI 109.5 . . ?
HH C9 HJ 109.5 . . ?
HI C9 HJ 109.5 . . ?
N11 C12 HK 120.7 . . ?
N11 C12 C13 118.6(15) . . ?
C13 C12 HK 120.7 . . ?
C12 C13 HL 119.5 . . ?
C12 C13 C14 121.0(17) . . ?
C14 C13 HL 119.5 . . ?
C13 C14 C17 120.7(16) . . ?
C15 C14 C13 118.0(17) . . ?
C15 C14 C17 121.2(15) . . ?
C14 C15 HM 122.5 . . ?
C14 C15 C16 114.9(15) . . ?
C16 C15 HM 122.5 . . ?
N11 C16 C15 121.8(15) . . ?
N11 C16 HN 119.1 . . ?
C15 C16 HN 119.1 . . ?
C14 C17 HO 108.0 . . ?
C18 C17 C14 112.9(15) . . ?
C18 C17 HO 108.0 . . ?
C18 C17 C19 108.5(16) . . ?
C19 C17 C14 111.2(15) . . ?
C19 C17 HO 108.0 . . ?
C17 C18 HP 109.5 . . ?
C17 C18 HQ 109.5 . . ?
C17 C18 HR 109.5 . . ?
HP C18 HQ 109.5 . . ?
HP C18 HR 109.5 . . ?
HQ C18 HR 109.5 . . ?
C17 C19 HS 109.5 . . ?
C17 C19 HT 109.5 . . ?
C17 C19 HU 109.5 . . ?
HS C19 HT 109.5 . . ?
HS C19 HU 109.5 . . ?
HT C19 HU 109.5 . . ?
N21 C22 HV 120.9 . . ?
C23 C22 N21 118.3(18) . . ?
C23 C22 HV 120.9 . . ?
C22 C23 HW 118.1 . . ?
C22 C23 C24 123.7(19) . . ?
C24 C23 HW 118.1 . . ?
C23 C24 C27 121(2) . . ?
C25 C24 C23 112.6(18) . . ?
C25 C24 C27 126(2) . . ?
C24 C25 HX 117.3 . . ?
C26 C25 C24 125(2) . . ?
C26 C25 HX 117.3 . . ?
N21 C26 HY 119.8 . . ?
C25 C26 N21 120.4(18) . . ?
C25 C26 HY 119.8 . . ?
C24 C27 HZ 107.6 . . ?
C24 C27 C28 109(2) . . ?
C24 C27 C29 109(2) . . ?
C28 C27 HZ 107.6 . . ?
C29 C27 HZ 107.6 . . ?
C29 C27 C28 116(2) . . ?
C27 C28 H0AA 109.5 . . ?
C27 C28 H1AA 109.5 . . ?
C27 C28 H2AA 109.5 . . ?
H0AA C28 H1AA 109.5 . . ?
H0AA C28 H2AA 109.5 . . ?
H1AA C28 H2AA 109.5 . . ?
C27 C29 H3AA 109.5 . . ?
C27 C29 H4AA 109.5 . . ?
C27 C29 H5AA 109.5 . . ?
H3AA C29 H4AA 109.5 . . ?
H3AA C29 H5AA 109.5 . . ?
H4AA C29 H5AA 109.5 . . ?
N31 C32 H6AA 118.8 . . ?
N31 C32 C33 122(2) . . ?
C33 C32 H6AA 118.8 . . ?
C32 C33 H7AA 121.5 . . ?
C32 C33 C34 117(2) . . ?
C34 C33 H7AA 121.5 . . ?
C33 C34 C37 117(2) . . ?
C35 C34 C33 120(2) . . ?
C35 C34 C37 123(2) . . ?
C34 C35 H8AA 119.2 . . ?
C34 C35 C36 122(2) . . ?
C36 C35 H8AA 119.2 . . ?
N31 C36 C35 118.4(18) . . ?
N31 C36 H9AA 120.8 . . ?
C35 C36 H9AA 120.8 . . ?
C34 C37 H0BA 106.1 . . ?
C38 C37 C34 111(2) . . ?
C38 C37 H0BA 106.1 . . ?
C39 C37 C34 111(2) . . ?
C39 C37 H0BA 106.1 . . ?
C39 C37 C38 115(2) . . ?
C37 C38 H1BA 109.5 . . ?
C37 C38 H2BA 109.5 . . ?
C37 C38 H3BA 109.5 . . ?
H1BA C38 H2BA 109.5 . . ?
H1BA C38 H3BA 109.5 . . ?
H2BA C38 H3BA 109.5 . . ?
C37 C39 H4BA 109.5 . . ?
C37 C39 H5BA 109.5 . . ?
C37 C39 H6BA 109.5 . . ?
H4BA C39 H5BA 109.5 . . ?
H4BA C39 H6BA 109.5 . . ?
H5BA C39 H6BA 109.5 . . ?
N41 C42 H7BA 119.4 . . ?
N41 C42 C43 121.3(15) . . ?
C43 C42 H7BA 119.4 . . ?
C42 C43 H8BA 119.4 . . ?
C44 C43 C42 121.3(16) . . ?
C44 C43 H8BA 119.4 . . ?
C43 C44 C45 117.1(17) . . ?
C43 C44 C47 123.0(16) . . ?
C45 C44 C47 119.8(16) . . ?
C44 C45 H9BA 120.0 . . ?
C46 C45 C44 119.9(18) . . ?
C46 C45 H9BA 120.0 . . ?
N41 C46 C45 121.6(17) . . ?
N41 C46 H0CA 119.2 . . ?
C45 C46 H0CA 119.2 . . ?
C44 C47 H1CA 107.1 . . ?
C48 C47 C44 112.7(17) . . ?
C48 C47 H1CA 107.1 . . ?
C49 C47 C44 111(2) . . ?
C49 C47 H1CA 107.1 . . ?
C49 C47 C48 111.9(19) . . ?
C47 C48 H2CA 109.5 . . ?
C47 C48 H3CA 109.5 . . ?
C47 C48 H4CA 109.5 . . ?
H2CA C48 H3CA 109.5 . . ?
H2CA C48 H4CA 109.5 . . ?
H3CA C48 H4CA 109.5 . . ?
C47 C49 H5CA 109.5 . . ?
C47 C49 H6CA 109.5 . . ?
C47 C49 H7CA 109.5 . . ?
H5CA C49 H6CA 109.5 . . ?
H5CA C49 H7CA 109.5 . . ?
H6CA C49 H7CA 109.5 . . ?
N51 C52 H8CA 119.9 . . ?
N51 C52 C53 120.3(15) . . ?
C53 C52 H8CA 119.9 . . ?
C52 C53 H9CA 120.7 . . ?
C54 C53 C52 118.6(17) . . ?
C54 C53 H9CA 120.7 . . ?
C53 C54 C55 118.9(16) . . ?
C53 C54 C57 119.8(15) . . ?
C55 C54 C57 121.1(14) . . ?
C54 C55 H0DA 120.1 . . ?
C56 C55 C54 119.9(15) . . ?
C56 C55 H0DA 120.1 . . ?
N51 C56 C55 120.0(14) . . ?
N51 C56 H1DA 120.0 . . ?
C55 C56 H1DA 120.0 . . ?
C54 C57 H2DA 106.7 . . ?
C54 C57 C58 111.7(16) . . ?
C54 C57 C59 112.4(16) . . ?
C58 C57 H2DA 106.7 . . ?
C59 C57 H2DA 106.7 . . ?
C59 C57 C58 112.3(17) . . ?
C57 C58 H3DA 109.5 . . ?
C57 C58 H4DA 109.5 . . ?
C57 C58 H5DA 109.5 . . ?
H3DA C58 H4DA 109.5 . . ?
H3DA C58 H5DA 109.5 . . ?
H4DA C58 H5DA 109.5 . . ?
C57 C59 H6DA 109.5 . . ?
C57 C59 H7DA 109.5 . . ?
C57 C59 H8DA 109.5 . . ?
H6DA C59 H7DA 109.5 . . ?
H6DA C59 H8DA 109.5 . . ?
H7DA C59 H8DA 109.5 . . ?
N61 C62 H9DA 120.1 . . ?
N61 C62 C63 120(2) . . ?
C63 C62 H9DA 120.1 . . ?
C62 C63 H0EA 119.4 . . ?
C62 C63 C64 121(2) . . ?
C64 C63 H0EA 119.4 . . ?
C63 C64 C67 122(2) . . ?
C65 C64 C63 114(3) . . ?
C65 C64 C67 124(3) . . ?
C64 C65 H1EA 118.3 . . ?
C66 C65 C64 123(3) . . ?
C66 C65 H1EA 118.3 . . ?
N61 C66 H2EA 119.4 . . ?
C65 C66 N61 121(2) . . ?
C65 C66 H2EA 119.4 . . ?
C64 C67 H3EA 105.4 . . ?
C68 C67 C64 113(3) . . ?
C68 C67 H3EA 105.4 . . ?
C68 C67 C69 115(3) . . ?
C69 C67 C64 112(3) . . ?
C69 C67 H3EA 105.4 . . ?
C67 C68 H4EA 109.5 . . ?
C67 C68 H5EA 109.5 . . ?
C67 C68 H6EA 109.5 . . ?
H4EA C68 H5EA 109.5 . . ?
H4EA C68 H6EA 109.5 . . ?
H5EA C68 H6EA 109.5 . . ?
C67 C69 H7EA 109.5 . . ?
C67 C69 H8EA 109.5 . . ?
C67 C69 H9EA 109.5 . . ?
H7EA C69 H8EA 109.5 . . ?
H7EA C69 H9EA 109.5 . . ?
H8EA C69 H9EA 109.5 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 C77 113.4(16) . . ?
C73 C74 C77 126.5(16) . . ?
C74 C75 H0FA 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H0FA 120.0 . . ?
C75 C76 H1FA 120.0 . . ?
N71 C76 C75 120.0 . . ?
N71 C76 H1FA 120.0 . . ?
C76 N71 I4 118.8(7) . . ?
C76 N71 C72 120.0 . . ?
C72 N71 I4 121.1(7) . . ?
N71 C72 H2FA 120.0 . . ?
N71 C72 C73 120.0 . . ?
C73 C72 H2FA 120.0 . . ?
C74 C73 H3FA 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H3FA 120.0 . . ?
C74 C77 H4FA 103.0 . . ?
C78 C77 C74 117(2) . . ?
C78 C77 H4FA 103.0 . . ?
C79 C77 C74 113(2) . . ?
C79 C77 H4FA 103.0 . . ?
C79 C77 C78 116(3) . . ?
C77 C78 H5FA 109.5 . . ?
C77 C78 H6FA 109.5 . . ?
C77 C78 H7FA 109.5 . . ?
H5FA C78 H6FA 109.5 . . ?
H5FA C78 H7FA 109.5 . . ?
H6FA C78 H7FA 109.5 . . ?
C77 C79 H8FA 109.5 . . ?
C77 C79 H9FA 109.5 . . ?
C77 C79 H0GA 109.5 . . ?
H8FA C79 H9FA 109.5 . . ?
H8FA C79 H0GA 109.5 . . ?
H9FA C79 H0GA 109.5 . . ?
N81 C82 H1GA 122.3 . . ?
N81 C82 C83 115(2) . . ?
C83 C82 H1GA 122.2 . . ?
C82 C83 H2GA 120.2 . . ?
C84 C83 C82 120(2) . . ?
C84 C83 H2GA 120.2 . . ?
C83 C84 C87 106(3) . . ?
C83 C84 C87A 136(4) . . ?
C85 C84 C83 118(3) . . ?
C85 C84 C87 136(3) . . ?
C85 C84 C87A 106(4) . . ?
C84 C85 H3GA 117.8 . . ?
C84 C85 C86 124(3) . . ?
C86 C85 H3GA 117.8 . . ?
N81 C86 C85 118(2) . . ?
N81 C86 H4GA 121.1 . . ?
C85 C86 H4GA 121.1 . . ?
C84 C87 H5GA 107.6 . . ?
C88 C87 C84 99(4) . . ?
C88 C87 H5GA 107.6 . . ?
C88 C87 C89 125(5) . . ?
C89 C87 C84 108(4) . . ?
C89 C87 H5GA 107.6 . . ?
C84 C87A H6GA 110.7 . . ?
C84 C87A C88A 102(5) . . ?
C84 C87A C89A 119(5) . . ?
C88A C87A H6GA 110.6 . . ?
C89A C87A H6GA 110.7 . . ?
C89A C87A C88A 103(6) . . ?
C87 C88 H7GA 109.5 . . ?
C87 C88 H8GA 109.5 . . ?
C87 C88 H9GA 109.5 . . ?
H7GA C88 H8GA 109.5 . . ?
H7GA C88 H9GA 109.5 . . ?
H8GA C88 H9GA 109.5 . . ?
C87A C88A H0HA 109.5 . . ?
C87A C88A H1HA 109.5 . . ?
C87A C88A H2HA 109.5 . . ?
H0HA C88A H1HA 109.5 . . ?
H0HA C88A H2HA 109.5 . . ?
H1HA C88A H2HA 109.5 . . ?
C87 C89 H3HA 109.5 . . ?
C87 C89 H4HA 109.5 . . ?
C87 C89 H5HA 109.5 . . ?
H3HA C89 H4HA 109.5 . . ?
H3HA C89 H5HA 109.5 . . ?
H4HA C89 H5HA 109.5 . . ?
C87A C89A H6HA 109.5 . . ?
C87A C89A H7HA 109.5 . . ?
C87A C89A H8HA 109.5 . . ?
H6HA C89A H7HA 109.5 . . ?
H6HA C89A H8HA 109.5 . . ?
H7HA C89A H8HA 109.5 . . ?
C92A C93A H9HA 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C94A C93A H9HA 120.0 . . ?
C93A C92A H0IA 120.0 . . ?
N91A C92A C93A 120.0 . . ?
N91A C92A H0IA 120.0 . . ?
C92A N91A I5 120(2) . . ?
C92A N91A C96A 120.0 . . ?
C96A N91A I5 119(2) . . ?
N91A C96A H1IA 120.0 . . ?
C95A C96A N91A 120.0 . . ?
C95A C96A H1IA 120.0 . . ?
C96A C95A H2IA 120.0 . . ?
C94A C95A C96A 120.0 . . ?
C94A C95A H2IA 120.0 . . ?
C93A C94A C97A 120(3) . . ?
C95A C94A C93A 120.0 . . ?
C95A C94A C97A 120(3) . . ?
C93 C94 C95 120.0 . . ?
C93 C94 C97 122(2) . . ?
C95 C94 C97 118(2) . . ?
C94 C93 H3IA 120.0 . . ?
C94 C93 C92 120.0 . . ?
C92 C93 H3IA 120.0 . . ?
C93 C92 H4IA 120.0 . . ?
N91 C92 C93 120.0 . . ?
N91 C92 H4IA 120.0 . . ?
C92 N91 I5 120.1(14) . . ?
C92 N91 C96 120.0 . . ?
C96 N91 I5 119.8(13) . . ?
N91 C96 H5IA 120.0 . . ?
C95 C96 N91 120.0 . . ?
C95 C96 H5IA 120.0 . . ?
C94 C95 H6IA 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H6IA 120.0 . . ?
C94 C97 H7IA 104.6 . . ?
C94 C97 C98 112(3) . . ?
C98 C97 H7IA 104.6 . . ?
C99 C97 C94 117(4) . . ?
C99 C97 H7IA 104.6 . . ?
C99 C97 C98 113(4) . . ?
C94A C97A H8IA 108.0 . . ?
C94A C97A C98A 106(4) . . ?
C94A C97A C99A 113(4) . . ?
C98A C97A H8IA 108.0 . . ?
C99A C97A H8IA 108.0 . . ?
C99A C97A C98A 113(4) . . ?
C97 C98 H9IA 109.5 . . ?
C97 C98 H0JA 109.5 . . ?
C97 C98 H1JA 109.5 . . ?
H9IA C98 H0JA 109.5 . . ?
H9IA C98 H1JA 109.5 . . ?
H0JA C98 H1JA 109.5 . . ?
C97A C98A H2JA 109.5 . . ?
C97A C98A H3JA 109.5 . . ?
C97A C98A H4JA 109.5 . . ?
H2JA C98A H3JA 109.5 . . ?
H2JA C98A H4JA 109.5 . . ?
H3JA C98A H4JA 109.5 . . ?
C97 C99 H5JA 109.5 . . ?
C97 C99 H6JA 109.5 . . ?
C97 C99 H7JA 109.5 . . ?
H5JA C99 H6JA 109.5 . . ?
H5JA C99 H7JA 109.5 . . ?
H6JA C99 H7JA 109.5 . . ?
C97A C99A H8JA 109.5 . . ?
C97A C99A H9JA 109.5 . . ?
C97A C99A H0KA 109.5 . . ?
H8JA C99A H9JA 109.5 . . ?
H8JA C99A H0KA 109.5 . . ?
H9JA C99A H0KA 109.5 . . ?
N101 C102 H1KA 119.0 . . ?
C103 C102 N101 121.9(19) . . ?
C103 C102 H1KA 119.0 . . ?
C102 C103 H2KA 118.3 . . ?
C102 C103 C104 123.4(18) . . ?
C104 C103 H2KA 118.3 . . ?
C103 C104 C105 113.9(18) . . ?
C103 C104 C107 128.2(16) . . ?
C105 C104 C107 117.9(18) . . ?
C104 C105 H3KA 119.5 . . ?
C106 C105 C104 120.9(18) . . ?
C106 C105 H3KA 119.5 . . ?
N101 C106 C105 122.3(17) . . ?
N101 C106 H4KA 118.8 . . ?
C105 C106 H4KA 118.8 . . ?
C104 C107 H5KA 108.5 . . ?
C104 C107 C108 112.7(16) . . ?
C104 C107 C109 109.0(15) . . ?
C108 C107 H5KA 108.5 . . ?
C108 C107 C109 109.7(17) . . ?
C109 C107 H5KA 108.5 . . ?
C107 C108 H6KA 109.5 . . ?
C107 C108 H7KA 109.5 . . ?
C107 C108 H8KA 109.5 . . ?
H6KA C108 H7KA 109.5 . . ?
H6KA C108 H8KA 109.5 . . ?
H7KA C108 H8KA 109.5 . . ?
C107 C109 H9KA 109.5 . . ?
C107 C109 H0LA 109.5 . . ?
C107 C109 H1LA 109.5 . . ?
H9KA C109 H0LA 109.5 . . ?
H9KA C109 H1LA 109.5 . . ?
H0LA C109 H1LA 109.5 . . ?
N111 C112 H2LA 120.2 . . ?
C113 C112 N111 119.6(17) . . ?
C113 C112 H2LA 120.2 . . ?
C112 C113 H3LA 117.4 . . ?
C114 C113 C112 125.1(19) . . ?
C114 C113 H3LA 117.4 . . ?
C113 C114 C115 114(2) . . ?
C113 C114 C117 122.9(17) . . ?
C115 C114 C117 123.0(19) . . ?
C114 C115 H4LA 120.4 . . ?
C116 C115 C114 119.2(19) . . ?
C116 C115 H4LA 120.4 . . ?
N111 C116 C115 126.9(17) . . ?
N111 C116 H5LA 116.5 . . ?
C115 C116 H5LA 116.5 . . ?
C114 C117 H6LA 108.2 . . ?
C114 C117 C118 105.2(17) . . ?
C118 C117 H6LA 108.2 . . ?
C119 C117 C114 114.9(18) . . ?
C119 C117 H6LA 108.2 . . ?
C119 C117 C118 112.0(17) . . ?
C117 C118 H7LA 109.5 . . ?
C117 C118 H8LA 109.5 . . ?
C117 C118 H9LA 109.5 . . ?
H7LA C118 H8LA 109.5 . . ?
H7LA C118 H9LA 109.5 . . ?
H8LA C118 H9LA 109.5 . . ?
C117 C119 H0MA 109.5 . . ?
C117 C119 H1MA 109.5 . . ?
C117 C119 H2MA 109.5 . . ?
H0MA C119 H1MA 109.5 . . ?
H0MA C119 H2MA 109.5 . . ?
H1MA C119 H2MA 109.5 . . ?
N121 C122 H122 118.6 . . ?
C123 C122 N121 122.7(17) . . ?
C123 C122 H122 118.6 . . ?
C122 C123 H123 118.8 . . ?
C122 C123 C124 122(2) . . ?
C124 C123 H123 118.8 . . ?
C123 C124 C127 124(2) . . ?
C125 C124 C123 116(2) . . ?
C125 C124 C127 120(2) . . ?
C124 C125 H125 120.4 . . ?
C126 C125 C124 119.1(19) . . ?
C126 C125 H125 120.4 . . ?
N121 C126 H126 117.0 . . ?
C125 C126 N121 126(2) . . ?
C125 C126 H126 117.0 . . ?
C124 C127 H127 101.2 . . ?
C124 C127 C129 109.6(19) . . ?
C128 C127 C124 119(2) . . ?
C128 C127 H127 101.2 . . ?
C128 C127 C129 120(2) . . ?
C129 C127 H127 101.2 . . ?
C127 C128 H12A 109.5 . . ?
C127 C128 H12B 109.5 . . ?
C127 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C127 C129 H12D 109.5 . . ?
C127 C129 H12E 109.5 . . ?
C127 C129 H12F 109.5 . . ?
H12D C129 H12E 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
N131 C132 H132 118.1 . . ?
N131 C132 C133 123.9(18) . . ?
C133 C132 H132 118.1 . . ?
C132 C133 H133 120.8 . . ?
C132 C133 C134 118(2) . . ?
C134 C133 H133 120.8 . . ?
C133 C134 C135 115(2) . . ?
C133 C134 C137 120(2) . . ?
C135 C134 C137 125.1(18) . . ?
C134 C135 H135 119.5 . . ?
C136 C135 C134 121.0(17) . . ?
C136 C135 H135 119.5 . . ?
N131 C136 C135 121.5(18) . . ?
N131 C136 H136 119.3 . . ?
C135 C136 H136 119.3 . . ?
C134 C137 H137 108.7 . . ?
C138 C137 C134 108(2) . . ?
C138 C137 H137 108.7 . . ?
C139 C137 C134 112(2) . . ?
C139 C137 H137 108.7 . . ?
C139 C137 C138 111(2) . . ?
C137 C138 H13A 109.5 . . ?
C137 C138 H13B 109.5 . . ?
C137 C138 H13C 109.5 . . ?
H13A C138 H13B 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C137 C139 H13D 109.5 . . ?
C137 C139 H13E 109.5 . . ?
C137 C139 H13F 109.5 . . ?
H13D C139 H13E 109.5 . . ?
H13D C139 H13F 109.5 . . ?
H13E C139 H13F 109.5 . . ?
N141 C142 H3MA 119.1 . . ?
N141 C142 C143 121.8(17) . . ?
C143 C142 H3MA 119.1 . . ?
C142 C143 H4MA 119.2 . . ?
C142 C143 C144 121.6(17) . . ?
C144 C143 H4MA 119.2 . . ?
C143 C144 C147 121.2(16) . . ?
C145 C144 C143 112.8(18) . . ?
C145 C144 C147 125.9(16) . . ?
C144 C145 H5MA 117.6 . . ?
C146 C145 C144 124.8(18) . . ?
C146 C145 H5MA 117.6 . . ?
N141 C146 H6MA 119.5 . . ?
C145 C146 N141 121.0(19) . . ?
C145 C146 H6MA 119.5 . . ?
C144 C147 H7MA 107.7 . . ?
C144 C147 C148 110.7(16) . . ?
C144 C147 C149 109.5(15) . . ?
C148 C147 H7MA 107.7 . . ?
C149 C147 H7MA 107.7 . . ?
C149 C147 C148 113.3(15) . . ?
C147 C148 H8MA 109.5 . . ?
C147 C148 H9MA 109.5 . . ?
C147 C148 H0NA 109.5 . . ?
H8MA C148 H9MA 109.5 . . ?
H8MA C148 H0NA 109.5 . . ?
H9MA C148 H0NA 109.5 . . ?
C147 C149 H1NA 109.5 . . ?
C147 C149 H2NA 109.5 . . ?
C147 C149 H3NA 109.5 . . ?
H1NA C149 H2NA 109.5 . . ?
H1NA C149 H3NA 109.5 . . ?
H2NA C149 H3NA 109.5 . . ?
N151 C152 H152 120.6 . . ?
N151 C152 C153 118.9(17) . . ?
C153 C152 H152 120.6 . . ?
C152 C153 H153 119.9 . . ?
C152 C153 C154 120.2(18) . . ?
C154 C153 H153 119.9 . . ?
C153 C154 C155 115(2) . . ?
C153 C154 C157 116.3(19) . . ?
C155 C154 C157 128(2) . . ?
C154 C155 H155 118.6 . . ?
C156 C155 C154 123(2) . . ?
C156 C155 H155 118.6 . . ?
N151 C156 C155 120.9(18) . . ?
N151 C156 H156 119.6 . . ?
C155 C156 H156 119.6 . . ?
C154 C157 H157 106.4 . . ?
C158 C157 C154 119(2) . . ?
C158 C157 H157 106.4 . . ?
C159 C157 C154 108(2) . . ?
C159 C157 H157 106.4 . . ?
C159 C157 C158 110(3) . . ?
C157 C158 H15A 109.5 . . ?
C157 C158 H15B 109.5 . . ?
C157 C158 H15C 109.5 . . ?
H15A C158 H15B 109.5 . . ?
H15A C158 H15C 109.5 . . ?
H15B C158 H15C 109.5 . . ?
C157 C159 H15D 109.5 . . ?
C157 C159 H15E 109.5 . . ?
C157 C159 H15F 109.5 . . ?
H15D C159 H15E 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
N161 C162 H4NA 120.8 . . ?
N161 C162 C163 118.3(18) . . ?
C163 C162 H4NA 120.8 . . ?
C162 C163 H5NA 122.0 . . ?
C164 C163 C162 116.0(19) . . ?
C164 C163 H5NA 122.0 . . ?
C163 C164 C167 115(2) . . ?
C165 C164 C163 122(2) . . ?
C165 C164 C167 122(2) . . ?
C164 C165 H6NA 119.8 . . ?
C164 C165 C166 120(2) . . ?
C166 C165 H6NA 119.8 . . ?
N161 C166 H7NA 120.3 . . ?
C165 C166 N161 119.5(19) . . ?
C165 C166 H7NA 120.3 . . ?
C164 C167 H8NA 102.2 . . ?
C168 C167 C164 113.1(17) . . ?
C168 C167 H8NA 102.2 . . ?
C169 C167 C164 115(2) . . ?
C169 C167 H8NA 102.2 . . ?
C169 C167 C168 119(2) . . ?
C167 C168 H9NA 109.5 . . ?
C167 C168 H0OA 109.5 . . ?
C167 C168 H1OA 109.5 . . ?
H9NA C168 H0OA 109.5 . . ?
H9NA C168 H1OA 109.5 . . ?
H0OA C168 H1OA 109.5 . . ?
C167 C169 H2OA 109.5 . . ?
C167 C169 H3OA 109.5 . . ?
C167 C169 H4OA 109.5 . . ?
H2OA C169 H3OA 109.5 . . ?
H2OA C169 H4OA 109.5 . . ?
H3OA C169 H4OA 109.5 . . ?
N171 C172 H5OA 118.6 . . ?
C173 C172 N171 123(2) . . ?
C173 C172 H5OA 118.6 . . ?
C172 C173 H6OA 118.1 . . ?
C172 C173 C174 124(2) . . ?
C174 C173 H6OA 118.1 . . ?
C173 C174 C177 129(3) . . ?
C175 C174 C173 111(3) . . ?
C175 C174 C177 120(3) . . ?
C174 C175 H7OA 117.8 . . ?
C176 C175 C174 124(3) . . ?
C176 C175 H7OA 117.8 . . ?
N171 C176 H8OA 117.8 . . ?
C175 C176 N171 124(2) . . ?
C175 C176 H8OA 117.8 . . ?
C174 C177 H9OA 105.9 . . ?
C174 C177 C178 114(2) . . ?
C174 C177 C179 112(3) . . ?
C178 C177 H9OA 105.9 . . ?
C178 C177 C179 113(2) . . ?
C179 C177 H9OA 105.9 . . ?
C177 C178 H0PA 109.5 . . ?
C177 C178 H1PA 109.5 . . ?
C177 C178 H2PA 109.5 . . ?
H0PA C178 H1PA 109.5 . . ?
H0PA C178 H2PA 109.5 . . ?
H1PA C178 H2PA 109.5 . . ?
C177 C179 H3PA 109.5 . . ?
C177 C179 H4PA 109.5 . . ?
C177 C179 H5PA 109.5 . . ?
H3PA C179 H4PA 109.5 . . ?
H3PA C179 H5PA 109.5 . . ?
H4PA C179 H5PA 109.5 . . ?
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
I1 N1 2.285(15) . ?
I1 N11 2.329(13) . ?
I2 N21 2.221(16) . ?
I2 N31 2.252(15) . ?
I3 N41 2.249(13) . ?
I3 N51 2.274(13) . ?
I4 N61 2.29(2) . ?
I4 N71 2.237(11) . ?
I5 N81 2.294(19) . ?
I5 N91A 2.13(3) . ?
I5 N91 2.37(2) . ?
I6 N101 2.246(15) . ?
I6 N111 2.203(14) . ?
I7 N121 2.161(15) . ?
I7 N131 2.295(14) . ?
I8 N141 2.232(17) 2_765 ?
I8 N141 2.233(17) . ?
I9 N151 2.295(15) 2_766 ?
I9 N151 2.295(15) . ?
I10 N161 2.283(14) . ?
I10 N161 2.283(14) 2_756 ?
I11 N171 2.26(2) 2 ?
I11 N171 2.26(2) . ?
P201 F202 1.545(19) . ?
P201 F203 1.571(19) . ?
P201 F204 1.55(2) . ?
P201 F205 1.576(18) . ?
P201 F206 1.54(2) . ?
P201 F207 1.560(19) . ?
P211 F212 1.583(19) . ?
P211 F213 1.594(17) . ?
P211 F214 1.598(19) . ?
P211 F215 1.563(18) . ?
P211 F216 1.570(15) . ?
P211 F217 1.546(17) . ?
P221 F222 1.572(14) . ?
P221 F223 1.600(12) . ?
P221 F224 1.565(13) . ?
P221 F225 1.575(12) . ?
P221 F226 1.636(15) . ?
P221 F227 1.597(15) . ?
P231 F232 1.601(10) . ?
P231 F233 1.588(10) . ?
P231 F234 1.65(3) . ?
P231 F235 1.61(3) . ?
P231 F236 1.45(2) . ?
P231 F237 1.57(3) . ?
P231 F238 1.56(2) . ?
P231 F239 1.52(3) . ?
P231 F240 1.622(19) . ?
P231 F241 1.67(2) . ?
P251 F252 1.572(18) . ?
P251 F253 1.569(15) . ?
P251 F254 1.579(16) . ?
P251 F255 1.575(13) . ?
P251 F256 1.536(19) . ?
P251 F257 1.589(13) . ?
P261 F262 1.539(16) . ?
P261 F263 1.629(15) . ?
P261 F264 1.55(4) . ?
P261 F265 1.58(5) . ?
P261 F266 1.62(5) . ?
P261 F267 1.74(5) . ?
P261 F268 1.582(9) . ?
P261 F269 1.584(10) . ?
P261 F270 1.573(9) . ?
P261 F271 1.582(10) . ?
P281 F282 1.592(15) . ?
P281 F283 1.51(2) . ?
P281 F284 1.529(17) . ?
P281 F285 1.573(19) . ?
P281 F286 1.594(15) . ?
P281 F287 1.592(15) . ?
P291 F292 1.535(15) . ?
P291 F293 1.525(14) . ?
P291 F294 1.528(16) . ?
P291 F295 1.524(17) . ?
P291 F296 1.558(13) . ?
P291 F297 1.576(13) . ?
P301 F302 1.6273 . ?
P301 F303 1.6302 . ?
P301 F304 1.6281 . ?
P301 F305 1.6259 . ?
P301 F306 1.6266 . ?
P301 F307 1.6280 . ?
P311 F312 1.6275 . ?
P311 F313 1.6279 . ?
P311 F314 1.6256 . ?
P311 F315 1.6267 . ?
P311 F316 1.6269 . ?
P311 F317 1.6276 . ?
P321 F322 1.6272 . ?
P321 F323 1.6268 . ?
P321 F324 1.6280 . ?
P321 F325 1.6286 . ?
P321 F326 1.6270 . ?
P321 F327 1.6267 . ?
N1 C2 1.30(2) . ?
N1 C6 1.33(2) . ?
N11 C12 1.27(2) . ?
N11 C16 1.24(2) . ?
N21 C22 1.40(2) . ?
N21 C26 1.37(2) . ?
N31 C32 1.33(2) . ?
N31 C36 1.34(2) . ?
N41 C42 1.34(2) . ?
N41 C46 1.33(2) . ?
N51 C52 1.28(2) . ?
N51 C56 1.359(19) . ?
N61 C62 1.32(2) . ?
N61 C66 1.35(3) . ?
N81 C82 1.34(3) . ?
N81 C86 1.32(3) . ?
N101 C102 1.35(2) . ?
N101 C106 1.35(2) . ?
N111 C112 1.39(2) . ?
N111 C116 1.33(2) . ?
N121 C122 1.43(2) . ?
N121 C126 1.38(2) . ?
N131 C132 1.32(2) . ?
N131 C136 1.32(2) . ?
N141 C142 1.31(2) . ?
N141 C146 1.45(2) . ?
N151 C152 1.35(2) . ?
N151 C156 1.30(2) . ?
N161 C162 1.32(2) . ?
N161 C166 1.37(2) . ?
N171 C172 1.36(3) . ?
N171 C176 1.36(3) . ?
C2 H 0.9300 . ?
C2 C3 1.42(2) . ?
C3 HA 0.9300 . ?
C3 C4 1.36(2) . ?
C4 C5 1.41(2) . ?
C4 C7 1.50(3) . ?
C5 HB 0.9300 . ?
C5 C6 1.37(2) . ?
C6 HC 0.9300 . ?
C7 HD 0.9800 . ?
C7 C8 1.55(3) . ?
C7 C9 1.53(3) . ?
C8 HE 0.9600 . ?
C8 HF 0.9600 . ?
C8 HG 0.9600 . ?
C9 HH 0.9600 . ?
C9 HI 0.9600 . ?
C9 HJ 0.9600 . ?
C12 HK 0.9300 . ?
C12 C13 1.36(3) . ?
C13 HL 0.9300 . ?
C13 C14 1.39(2) . ?
C14 C15 1.39(2) . ?
C14 C17 1.52(2) . ?
C15 HM 0.9300 . ?
C15 C16 1.45(2) . ?
C16 HN 0.9300 . ?
C17 HO 0.9800 . ?
C17 C18 1.51(3) . ?
C17 C19 1.52(2) . ?
C18 HP 0.9600 . ?
C18 HQ 0.9600 . ?
C18 HR 0.9600 . ?
C19 HS 0.9600 . ?
C19 HT 0.9600 . ?
C19 HU 0.9600 . ?
C22 HV 0.9300 . ?
C22 C23 1.39(3) . ?
C23 HW 0.9300 . ?
C23 C24 1.45(3) . ?
C24 C25 1.37(3) . ?
C24 C27 1.489(10) . ?
C25 HX 0.9300 . ?
C25 C26 1.37(3) . ?
C26 HY 0.9300 . ?
C27 HZ 0.9800 . ?
C27 C28 1.54(3) . ?
C27 C29 1.51(3) . ?
C28 H0AA 0.9600 . ?
C28 H1AA 0.9600 . ?
C28 H2AA 0.9600 . ?
C29 H3AA 0.9600 . ?
C29 H4AA 0.9600 . ?
C29 H5AA 0.9600 . ?
C32 H6AA 0.9300 . ?
C32 C33 1.40(3) . ?
C33 H7AA 0.9300 . ?
C33 C34 1.42(3) . ?
C34 C35 1.31(3) . ?
C34 C37 1.53(3) . ?
C35 H8AA 0.9300 . ?
C35 C36 1.43(3) . ?
C36 H9AA 0.9300 . ?
C37 H0BA 0.9800 . ?
C37 C38 1.49(3) . ?
C37 C39 1.46(3) . ?
C38 H1BA 0.9600 . ?
C38 H2BA 0.9600 . ?
C38 H3BA 0.9600 . ?
C39 H4BA 0.9600 . ?
C39 H5BA 0.9600 . ?
C39 H6BA 0.9600 . ?
C42 H7BA 0.9300 . ?
C42 C43 1.36(2) . ?
C43 H8BA 0.9300 . ?
C43 C44 1.35(2) . ?
C44 C45 1.39(3) . ?
C44 C47 1.58(3) . ?
C45 H9BA 0.9300 . ?
C45 C46 1.36(3) . ?
C46 H0CA 0.9300 . ?
C47 H1CA 0.9800 . ?
C47 C48 1.53(3) . ?
C47 C49 1.46(3) . ?
C48 H2CA 0.9600 . ?
C48 H3CA 0.9600 . ?
C48 H4CA 0.9600 . ?
C49 H5CA 0.9600 . ?
C49 H6CA 0.9600 . ?
C49 H7CA 0.9600 . ?
C52 H8CA 0.9300 . ?
C52 C53 1.45(2) . ?
C53 H9CA 0.9300 . ?
C53 C54 1.35(2) . ?
C54 C55 1.40(2) . ?
C54 C57 1.52(3) . ?
C55 H0DA 0.9300 . ?
C55 C56 1.36(2) . ?
C56 H1DA 0.9300 . ?
C57 H2DA 0.9800 . ?
C57 C58 1.55(2) . ?
C57 C59 1.53(3) . ?
C58 H3DA 0.9600 . ?
C58 H4DA 0.9600 . ?
C58 H5DA 0.9600 . ?
C59 H6DA 0.9600 . ?
C59 H7DA 0.9600 . ?
C59 H8DA 0.9600 . ?
C62 H9DA 0.9300 . ?
C62 C63 1.34(3) . ?
C63 H0EA 0.9300 . ?
C63 C64 1.43(3) . ?
C64 C65 1.36(3) . ?
C64 C67 1.51(4) . ?
C65 H1EA 0.9300 . ?
C65 C66 1.30(3) . ?
C66 H2EA 0.9300 . ?
C67 H3EA 0.9800 . ?
C67 C68 1.44(4) . ?
C67 C69 1.45(4) . ?
C68 H4EA 0.9600 . ?
C68 H5EA 0.9600 . ?
C68 H6EA 0.9600 . ?
C69 H7EA 0.9600 . ?
C69 H8EA 0.9600 . ?
C69 H9EA 0.9600 . ?
C74 C75 1.3900 . ?
C74 C73 1.3900 . ?
C74 C77 1.51(3) . ?
C75 H0FA 0.9300 . ?
C75 C76 1.3900 . ?
C76 H1FA 0.9300 . ?
C76 N71 1.3900 . ?
N71 C72 1.3900 . ?
C72 H2FA 0.9300 . ?
C72 C73 1.3900 . ?
C73 H3FA 0.9300 . ?
C77 H4FA 0.9800 . ?
C77 C78 1.495(10) . ?
C77 C79 1.49(4) . ?
C78 H5FA 0.9600 . ?
C78 H6FA 0.9600 . ?
C78 H7FA 0.9600 . ?
C79 H8FA 0.9600 . ?
C79 H9FA 0.9600 . ?
C79 H0GA 0.9600 . ?
C82 H1GA 0.9300 . ?
C82 C83 1.48(3) . ?
C83 H2GA 0.9300 . ?
C83 C84 1.39(3) . ?
C84 C85 1.33(4) . ?
C84 C87 1.62(6) . ?
C84 C87A 1.45(6) . ?
C85 H3GA 0.9300 . ?
C85 C86 1.38(3) . ?
C86 H4GA 0.9300 . ?
C87 H5GA 0.9800 . ?
C87 C88 1.41(7) . ?
C87 C89 1.49(8) . ?
C87A H6GA 0.9800 . ?
C87A C88A 1.56(9) . ?
C87A C89A 1.55(10) . ?
C88 H7GA 0.9600 . ?
C88 H8GA 0.9600 . ?
C88 H9GA 0.9600 . ?
C88A H0HA 0.9600 . ?
C88A H1HA 0.9600 . ?
C88A H2HA 0.9600 . ?
C89 H3HA 0.9600 . ?
C89 H4HA 0.9600 . ?
C89 H5HA 0.9600 . ?
C89A H6HA 0.9600 . ?
C89A H7HA 0.9600 . ?
C89A H8HA 0.9600 . ?
C93A H9HA 0.9300 . ?
C93A C92A 1.3900 . ?
C93A C94A 1.3900 . ?
C92A H0IA 0.9300 . ?
C92A N91A 1.3900 . ?
N91A C96A 1.3900 . ?
C96A H1IA 0.9300 . ?
C96A C95A 1.3900 . ?
C95A H2IA 0.9300 . ?
C95A C94A 1.3900 . ?
C94A C97A 1.50(6) . ?
C94 C93 1.3900 . ?
C94 C95 1.3900 . ?
C94 C97 1.48(5) . ?
C93 H3IA 0.9300 . ?
C93 C92 1.3900 . ?
C92 H4IA 0.9300 . ?
C92 N91 1.3900 . ?
N91 C96 1.3900 . ?
C96 H5IA 0.9300 . ?
C96 C95 1.3900 . ?
C95 H6IA 0.9300 . ?
C97 H7IA 0.9800 . ?
C97 C98 1.55(6) . ?
C97 C99 1.39(6) . ?
C97A H8IA 0.9800 . ?
C97A C98A 1.55(8) . ?
C97A C99A 1.50(8) . ?
C98 H9IA 0.9600 . ?
C98 H0JA 0.9600 . ?
C98 H1JA 0.9600 . ?
C98A H2JA 0.9600 . ?
C98A H3JA 0.9600 . ?
C98A H4JA 0.9600 . ?
C99 H5JA 0.9600 . ?
C99 H6JA 0.9600 . ?
C99 H7JA 0.9600 . ?
C99A H8JA 0.9600 . ?
C99A H9JA 0.9600 . ?
C99A H0KA 0.9600 . ?
C102 H1KA 0.9300 . ?
C102 C103 1.33(3) . ?
C103 H2KA 0.9300 . ?
C103 C104 1.39(2) . ?
C104 C105 1.42(3) . ?
C104 C107 1.49(2) . ?
C105 H3KA 0.9300 . ?
C105 C106 1.35(3) . ?
C106 H4KA 0.9300 . ?
C107 H5KA 0.9800 . ?
C107 C108 1.52(2) . ?
C107 C109 1.55(3) . ?
C108 H6KA 0.9600 . ?
C108 H7KA 0.9600 . ?
C108 H8KA 0.9600 . ?
C109 H9KA 0.9600 . ?
C109 H0LA 0.9600 . ?
C109 H1LA 0.9600 . ?
C112 H2LA 0.9300 . ?
C112 C113 1.38(3) . ?
C113 H3LA 0.9300 . ?
C113 C114 1.36(3) . ?
C114 C115 1.42(3) . ?
C114 C117 1.54(3) . ?
C115 H4LA 0.9300 . ?
C115 C116 1.35(3) . ?
C116 H5LA 0.9300 . ?
C117 H6LA 0.9800 . ?
C117 C118 1.55(3) . ?
C117 C119 1.53(3) . ?
C118 H7LA 0.9600 . ?
C118 H8LA 0.9600 . ?
C118 H9LA 0.9600 . ?
C119 H0MA 0.9600 . ?
C119 H1MA 0.9600 . ?
C119 H2MA 0.9600 . ?
C122 H122 0.9300 . ?
C122 C123 1.31(3) . ?
C123 H123 0.9300 . ?
C123 C124 1.42(3) . ?
C124 C125 1.41(3) . ?
C124 C127 1.48(3) . ?
C125 H125 0.9300 . ?
C125 C126 1.35(3) . ?
C126 H126 0.9300 . ?
C127 H127 0.9800 . ?
C127 C128 1.44(3) . ?
C127 C129 1.51(3) . ?
C128 H12A 0.9600 . ?
C128 H12B 0.9600 . ?
C128 H12C 0.9600 . ?
C129 H12D 0.9600 . ?
C129 H12E 0.9600 . ?
C129 H12F 0.9600 . ?
C132 H132 0.9300 . ?
C132 C133 1.37(3) . ?
C133 H133 0.9300 . ?
C133 C134 1.42(3) . ?
C134 C135 1.45(3) . ?
C134 C137 1.54(3) . ?
C135 H135 0.9300 . ?
C135 C136 1.35(3) . ?
C136 H136 0.9300 . ?
C137 H137 0.9800 . ?
C137 C138 1.53(3) . ?
C137 C139 1.47(3) . ?
C138 H13A 0.9600 . ?
C138 H13B 0.9600 . ?
C138 H13C 0.9600 . ?
C139 H13D 0.9600 . ?
C139 H13E 0.9600 . ?
C139 H13F 0.9600 . ?
C142 H3MA 0.9300 . ?
C142 C143 1.37(3) . ?
C143 H4MA 0.9300 . ?
C143 C144 1.44(2) . ?
C144 C145 1.41(2) . ?
C144 C147 1.48(3) . ?
C145 H5MA 0.9300 . ?
C145 C146 1.27(3) . ?
C146 H6MA 0.9300 . ?
C147 H7MA 0.9800 . ?
C147 C148 1.53(2) . ?
C147 C149 1.51(3) . ?
C148 H8MA 0.9600 . ?
C148 H9MA 0.9600 . ?
C148 H0NA 0.9600 . ?
C149 H1NA 0.9600 . ?
C149 H2NA 0.9600 . ?
C149 H3NA 0.9600 . ?
C152 H152 0.9300 . ?
C152 C153 1.39(3) . ?
C153 H153 0.9300 . ?
C153 C154 1.39(3) . ?
C154 C155 1.42(3) . ?
C154 C157 1.52(3) . ?
C155 H155 0.9300 . ?
C155 C156 1.31(3) . ?
C156 H156 0.9300 . ?
C157 H157 0.9800 . ?
C157 C158 1.495(10) . ?
C157 C159 1.441(10) . ?
C158 H15A 0.9600 . ?
C158 H15B 0.9600 . ?
C158 H15C 0.9600 . ?
C159 H15D 0.9600 . ?
C159 H15E 0.9600 . ?
C159 H15F 0.9600 . ?
C162 H4NA 0.9300 . ?
C162 C163 1.43(3) . ?
C163 H5NA 0.9300 . ?
C163 C164 1.41(3) . ?
C164 C165 1.32(3) . ?
C164 C167 1.59(3) . ?
C165 H6NA 0.9300 . ?
C165 C166 1.34(3) . ?
C166 H7NA 0.9300 . ?
C167 H8NA 0.9800 . ?
C167 C168 1.51(3) . ?
C167 C169 1.439(10) . ?
C168 H9NA 0.9600 . ?
C168 H0OA 0.9600 . ?
C168 H1OA 0.9600 . ?
C169 H2OA 0.9600 . ?
C169 H3OA 0.9600 . ?
C169 H4OA 0.9600 . ?
C172 H5OA 0.9300 . ?
C172 C173 1.35(4) . ?
C173 H6OA 0.9300 . ?
C173 C174 1.41(4) . ?
C174 C175 1.40(3) . ?
C174 C177 1.46(4) . ?
C175 H7OA 0.9300 . ?
C175 C176 1.32(4) . ?
C176 H8OA 0.9300 . ?
C177 H9OA 0.9800 . ?
C177 C178 1.53(3) . ?
C177 C179 1.55(3) . ?
C178 H0PA 0.9600 . ?
C178 H1PA 0.9600 . ?
C178 H2PA 0.9600 . ?
C179 H3PA 0.9600 . ?
C179 H4PA 0.9600 . ?
C179 H5PA 0.9600 . ?
loop_
_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
-1.0802 -11.6984 9.4643 0.0785 -0.9969 0.0090
1.0802 11.6984 -9.4643 -0.0785 0.9969 -0.0090
-0.1787 -4.5606 -14.4020 0.3495 0.0283 0.9365
0.1787 4.5606 14.4020 -0.3495 -0.0283 -0.9365
11.6012 -5.0263 -0.4809 -0.9382 -0.0735 0.3382
-11.6012 5.0263 0.4809 0.9382 0.0735 -0.3382
-10.9985 5.9765 6.0145 0.7682 0.0218 -0.6590
-1.9878 12.9989 2.0376 -0.0438 0.7555 -0.6826
0.9848 -13.0021 2.9626 0.0377 -0.8904 0.4170
-1.9826 13.0007 -6.9634 0.1249 0.9607 -0.2194
1.0167 7.0073 -15.9810 0.1145 0.8396 0.5283
