#------------------------------------------------------------------------------
#$Date: 2023-03-09 01:57:40 +0200 (Thu, 09 Mar 2023) $
#$Revision: 281755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712551.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_7712551
loop_
_publ_author_name
'Claude, Guilhem'
'Kulitzki, Erika'
'Hagenbach, Adelheid'
'Roca Jungfer, Maximilian'
'Figueroa, Joshua S.'
'Abram, Ulrich'
_publ_section_title
;
 Phenylimido Complexes of Rhenium: Fluorine Substituents Provide
 Protection, Reactivity and Solubility
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00446E
_journal_year                    2023
_chemical_formula_moiety         '2(C40 H51 Cl1.5 F0.5 N1.5 Re0.5)'
_chemical_formula_sum            'C80 H102 Cl3 F N3 Re'
_chemical_formula_weight         1417.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-08
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2023-01-17 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.962(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.4087(9)
_cell_length_b                   25.0277(7)
_cell_length_c                   28.2885(13)
_cell_measurement_reflns_used    42512
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      3.25
_cell_volume                     16343.5(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
 172 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            107340
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.309
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.5367
_exptl_absorpt_correction_T_min  0.3661
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
P. Coppens in "Crystallographic Computing" ed F.R Ahmed, S.R. Hall 
and C.P.Huber, Copenhagen, Munksgaard, (1979) pp 255-270
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1595
_refine_ls_number_reflns         32003
_refine_ls_number_restraints     2108
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0629P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17424
_reflns_number_total             32003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00446e2.cif
_cod_data_source_block           renphf_tripp2
_cod_database_code               7712551
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.497
_shelx_estimated_absorpt_t_min   0.322
_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
 C78-C85 \\sim C78-C85A
 with sigma of 0.02
 C86-C85 \\sim C86A-C85A
 with sigma of 0.02
 C85-C87 \\sim C85A-C87A
 with sigma of 0.02
 C78-C86 \\sim C78-C86A
 with sigma of 0.04
 C78-C87 \\sim C78-C87A
 with sigma of 0.04
 C86-C87 \\sim C86A-C87A
 with sigma of 0.04
 C122-C128 \\sim C122-C5
 with sigma of 0.02
 C130-C128 \\sim C8-C5
 with sigma of 0.02
 C129-C128 \\sim C7-C5
 with sigma of 0.02
 C122-C130 \\sim C122-C8
 with sigma of 0.04
 C122-C129 \\sim C122-C7
 with sigma of 0.04
 C130-C129 \\sim C8-C7
 with sigma of 0.04
 C6-C112 \\sim C114-C1D
 with sigma of 0.02
 C106-C166 \\sim C106-C1E
 with sigma of 0.04
 C106-C112 \\sim C106-C1D
 with sigma of 0.02
 C112-C166 \\sim C1D-C1E
 with sigma of 0.02
 C6-C106 \\sim C114-C106
 with sigma of 0.04
 C6-C166 \\sim C114-C1E
 with sigma of 0.04
 C26-C9 \\sim C26-C9A
 with sigma of 0.02
 C9-C15 \\sim C9A-C15A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C26-C15 \\sim C26-C15A
 with sigma of 0.04
 C26-C10 \\sim C26-C10A
 with sigma of 0.04
 C15-C10 \\sim C15A-C10A
 with sigma of 0.04
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C122) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C123) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C118) = Uanis(C116) = Uanis(C117)
Uanis(C109) = Uanis(C110) = Uanis(C111)
Uanis(C85) = Uanis(C85A) = Uanis(C86A) = Uanis(C86) = Uanis(C87A) = Uanis(C87)
Uanis(C128) = Uanis(C129) = Uanis(C130)
Uanis(C130) = Uanis(C8) = Uanis(C5) = Uanis(C128) = Uanis(C7) = Uanis(C129)
Uanis(C9A) = Uanis(C9) = Uanis(C10) = Uanis(C10A) = Uanis(C15A) = Uanis(C15)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C114)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1EA)=
 Sof(H1EB)=Sof(H1EC)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C112)=Sof(H112)=Sof(C166)=Sof(H16P)=
 Sof(H16Q)=Sof(H16R)=FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=1-FVAR(2)
 Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C129)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C128)=Sof(H128)=FVAR(2)
 Sof(C87A)=Sof(H87D)=Sof(H87E)=Sof(H87F)=Sof(C85A)=Sof(H85A)=Sof(C86A)=
 Sof(H86D)=Sof(H86E)=Sof(H86F)=1-FVAR(3)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C85)=Sof(H85)=Sof(C87)=Sof(H87A)=
 Sof(H87B)=Sof(H87C)=FVAR(3)
 Sof(C9A)=Sof(H9A)=Sof(C15A)=Sof(H15P)=Sof(H15Q)=Sof(H15R)=Sof(C10A)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=1-FVAR(4)
 Sof(C9)=Sof(H9)=Sof(C15)=Sof(H15M)=Sof(H15N)=Sof(H15O)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C50(H50), C29(H29), C65(H65), C146(H146), C44(H44), C88(H88), C152(H152),
 C71(H71), C131(H131), C35(H35), C167(H167), C82(H82), C161(H161), C68(H68),
 C164(H164), C109(H109), C149(H149), C47(H47), C116(H116), C125(H125),
 C112(H112), C128(H128), C85(H85), C1D(H1D), C5(H5), C85A(H85A), C9(H9),
 C9A(H9A)
7.b Me refined with riding coordinates:
 C51(H51A,H51B,H51C), C147(H14A,H14B,H14C), C45(H45A,H45B,H45C), C74(H74A,H74B,
 H74C), C90(H90A,H90B,H90C), C148(H14D,H14E,H14F), C52(H52A,H52B,H52C),
 C72(H72A,H72B,H72C), C89(H89A,H89B,H89C), C6(H6A,H6B,H6C), C73(H73A,H73B,H73C),
  C67(H67A,H67B,H67C), C83(H83A,H83B,H83C), C37(H37A,H37B,H37C), C163(H16A,H16B,
 H16C), C153(H15A,H15B,H15C), C36(H36A,H36B,H36C), C168(H16D,H16E,H16F),
 C154(H15D,H15E,H15F), C165(H16G,H16H,H16I), C31(H31A,H31B,H31C), C169(H16J,
 H16K,H16L), C162(H16M,H16N,H16O), C69(H69A,H69B,H69C), C46(H46A,H46B,H46C),
 C30(H30A,H30B,H30C), C70(H70A,H70B,H70C), C111(H11A,H11B,H11C), C118(H11D,H11E,
 H11F), C166(H16P,H16Q,H16R), C110(H11G,H11H,H11I), C126(H12D,H12E,H12F),
 C117(H11J,H11K,H11L), C127(H12G,H12H,H12I), C132(H13D,H13E,H13F), C133(H13G,
 H13H,H13I), C66(H66A,H66B,H66C), C84(H84A,H84B,H84C), C151(H15G,H15H,H15I),
 C48(H48A,H48B,H48C), C150(H15J,H15K,H15L), C49(H49A,H49B,H49C), C114(H11M,H11N,
 H11O), C1E(H1EA,H1EB,H1EC)
7.c Aromatic/amide H refined with riding coordinates:
 C57(H57), C56(H56), C42(H42), C55(H55), C79(H79), C77(H77), C137(H137),
 C19(H19), C138(H138), C157(H157), C21(H21), C61(H61), C142(H142), C20(H20),
 C144(H144), C63(H63), C159(H159), C16(H16), C92(H92), C99(H99), C25(H25),
 C27(H27), C100(H100), C12(H12), C40(H40), C101(H101), C107(H107), C96(H96),
 C136(H136), C95(H95), C121(H121), C93(H93), C123(H123), C105(H105), C14(H14),
 C13(H13)
7.d Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C130(H13A,H13B,H13C), C129(H12A,H12B,H12C), C87(H87A,
 H87B,H87C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C87A(H87D,H87E,H87F), C86A(H86D,
 H86E,H86F), C15(H15M,H15N,H15O), C10(H10A,H10B,H10C), C15A(H15P,H15Q,H15R),
 C10A(H10D,H10E,H10F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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
Re2 Re 0.76947(2) 0.75918(2) 0.54267(2) 0.03809(7) Uani 1 1 d . U . . .
Re1 Re 0.26293(2) 0.73494(2) 0.53691(2) 0.04699(8) Uani 1 1 d . U . . .
Cl6 Cl 0.67782(8) 0.76747(7) 0.55647(9) 0.0726(6) Uani 1 1 d . U . . .
Cl5 Cl 0.85482(9) 0.75237(8) 0.51851(10) 0.0858(7) Uani 1 1 d . U . . .
N4 N 0.7604(2) 0.63064(18) 0.53822(19) 0.0365(11) Uani 1 1 d . U . . .
C4 C 0.7634(2) 0.6764(2) 0.5396(2) 0.0389(12) Uani 1 1 d . U . . .
C139 C 0.7265(2) 0.5530(2) 0.4869(2) 0.0357(11) Uani 1 1 d . U . . .
C134 C 0.7548(2) 0.5752(2) 0.5342(2) 0.0355(12) Uani 1 1 d . U . . .
C135 C 0.7786(2) 0.5445(2) 0.5777(2) 0.0388(12) Uani 1 1 d . U . . .
Cl4 Cl 0.71548(11) 0.75522(8) 0.45674(7) 0.0823(6) Uani 1 1 d . U . . .
Cl3 Cl 0.26225(8) 0.81270(7) 0.48725(8) 0.0687(5) Uani 1 1 d . U . . .
Cl1 Cl 0.27590(7) 0.68678(7) 0.46950(7) 0.0603(5) Uani 1 1 d . U . . .
Cl2 Cl 0.26413(9) 0.64877(9) 0.57580(10) 0.0868(7) Uani 1 1 d . U . . .
N2 N 0.40178(18) 0.74769(19) 0.57762(17) 0.0395(11) Uani 1 1 d . U . . .
C57 C 0.5532(2) 0.7382(3) 0.5835(2) 0.0451(14) Uani 1 1 d . U . . .
H57 H 0.575969 0.724805 0.564532 0.054 Uiso 1 1 calc R U . . .
N1 N 0.12434(19) 0.72593(19) 0.48590(19) 0.0400(11) Uani 1 1 d . U . . .
C2 C 0.3529(2) 0.7419(3) 0.5637(2) 0.0475(14) Uani 1 1 d . U . . .
C58 C 0.4933(2) 0.7315(2) 0.5658(2) 0.0360(12) Uani 1 1 d . U . . .
C53 C 0.4626(2) 0.7538(2) 0.5948(2) 0.0365(12) Uani 1 1 d . U . . .
C76 C 0.4497(3) 0.7285(3) 0.4725(2) 0.0504(14) Uani 1 1 d . U . . .
C1 C 0.1734(2) 0.7274(3) 0.5024(2) 0.0477(15) Uani 1 1 d . U . . .
C56 C 0.5802(2) 0.7643(3) 0.6285(3) 0.0560(18) Uani 1 1 d . U . . .
H56 H 0.621202 0.767468 0.640514 0.067 Uiso 1 1 calc R U . . .
C22 C 0.0396(2) 0.7445(3) 0.4154(2) 0.0460(13) Uani 1 1 d . U . . .
C43 C 0.1018(3) 0.7288(2) 0.3622(3) 0.0476(14) Uani 1 1 d . U . . .
C75 C 0.4638(2) 0.7024(2) 0.5188(2) 0.0392(12) Uani 1 1 d . U . . .
C17 C 0.0636(2) 0.7253(2) 0.4646(2) 0.0410(13) Uani 1 1 d . U . . .
C38 C 0.0779(2) 0.7651(3) 0.3879(2) 0.0459(13) Uani 1 1 d . U . . .
C42 C 0.1425(3) 0.7487(3) 0.3413(3) 0.0587(17) Uani 1 1 d . U . . .
H42 H 0.160094 0.724750 0.324551 0.070 Uiso 1 1 calc R U . . .
C80 C 0.4498(3) 0.6479(3) 0.5209(3) 0.0518(14) Uani 1 1 d . U . . .
C55 C 0.5483(3) 0.7852(3) 0.6553(3) 0.0541(17) Uani 1 1 d . U . . .
H55 H 0.567429 0.803601 0.685546 0.065 Uiso 1 1 calc R U . . .
C54 C 0.4879(2) 0.7805(3) 0.6396(2) 0.0428(13) Uani 1 1 d . U . . .
C79 C 0.4214(3) 0.6216(3) 0.4771(3) 0.0690(19) Uani 1 1 d . U . . .
H79 H 0.411603 0.585019 0.478636 0.083 Uiso 1 1 calc R U . . .
C51 C 0.1376(3) 0.6339(3) 0.3854(3) 0.067(2) Uani 1 1 d . U . . .
H51A H 0.152225 0.644923 0.420566 0.100 Uiso 1 1 calc R U . . .
H51B H 0.124710 0.596668 0.383295 0.100 Uiso 1 1 calc R U . . .
H51C H 0.168493 0.637380 0.370541 0.100 Uiso 1 1 calc R U . . .
C77 C 0.4208(3) 0.6988(4) 0.4292(3) 0.072(2) Uani 1 1 d . U . . .
H77 H 0.410982 0.716020 0.397632 0.086 Uiso 1 1 calc R U . . .
C50 C 0.0868(3) 0.6694(2) 0.3573(3) 0.0499(15) Uani 1 1 d . U . . .
H50 H 0.055264 0.663491 0.372060 0.060 Uiso 1 1 calc R U . . .
N20 N 0.8065(2) 0.7607(2) 0.6054(2) 0.0509(12) Uani 1 1 d . U . . .
C137 C 0.7446(3) 0.4665(2) 0.5268(3) 0.0509(15) Uani 1 1 d . U . . .
H137 H 0.740868 0.428741 0.524362 0.061 Uiso 1 1 calc R U . . .
N3 N 0.7605(2) 0.88709(19) 0.5293(2) 0.0426(12) Uani 1 1 d . U . . .
C19 C -0.0285(3) 0.7089(3) 0.4726(3) 0.0594(18) Uani 1 1 d . U . . .
H19 H -0.052490 0.697792 0.491353 0.071 Uiso 1 1 calc R U . . .
N10 N 0.2545(2) 0.7689(3) 0.5861(2) 0.0639(15) Uani 1 1 d . U . . .
C18 C 0.0315(2) 0.7067(3) 0.4941(2) 0.0453(14) Uani 1 1 d . U . . .
C155 C 0.7010(2) 0.5871(2) 0.4418(2) 0.0372(12) Uani 1 1 d . U . . .
C160 C 0.7306(3) 0.5962(2) 0.4082(2) 0.0452(14) Uani 1 1 d . U . . .
C60 C 0.4347(3) 0.7741(2) 0.7019(2) 0.0454(13) Uani 1 1 d . U . . .
C91 C 0.8352(3) 0.7618(3) 0.6561(2) 0.0554(15) Uani 1 1 d . U . . .
C138 C 0.7223(3) 0.4977(2) 0.4839(2) 0.0424(13) Uani 1 1 d . U . . .
H138 H 0.704090 0.481085 0.452492 0.051 Uiso 1 1 calc R U . . .
C156 C 0.6455(3) 0.6102(2) 0.4324(3) 0.0454(14) Uani 1 1 d . U . . .
C98 C 0.7649(3) 0.9604(3) 0.4759(3) 0.0554(17) Uani 1 1 d . U . . .
C59 C 0.4535(3) 0.8057(2) 0.6689(2) 0.0434(13) Uani 1 1 d . U . . .
C157 C 0.6215(3) 0.6398(3) 0.3895(3) 0.0591(17) Uani 1 1 d . U . . .
H157 H 0.583907 0.654461 0.383032 0.071 Uiso 1 1 calc R U . . .
C3 C 0.7661(3) 0.8422(2) 0.5341(2) 0.0434(14) Uani 1 1 d . U . . .
C21 C -0.0207(3) 0.7447(3) 0.3961(3) 0.0626(19) Uani 1 1 d . U . . .
H21 H -0.039209 0.757340 0.363020 0.075 Uiso 1 1 calc R U . . .
C61 C 0.4081(3) 0.7998(3) 0.7329(3) 0.0532(16) Uani 1 1 d . U . . .
H61 H 0.395711 0.779146 0.755711 0.064 Uiso 1 1 calc R U . . .
C23 C 0.0603(3) 0.6861(3) 0.5457(3) 0.0503(14) Uani 1 1 d . U . . .
C141 C 0.7774(3) 0.5842(2) 0.6593(3) 0.0517(15) Uani 1 1 d . U . . .
C24 C 0.0637(3) 0.7176(3) 0.5866(3) 0.0589(15) Uani 1 1 d . U . . .
C142 C 0.8081(4) 0.6022(3) 0.7069(3) 0.0664(19) Uani 1 1 d . U . . .
H142 H 0.786996 0.613871 0.727986 0.080 Uiso 1 1 calc R U . . .
C140 C 0.8088(3) 0.5692(2) 0.6276(2) 0.0447(13) Uani 1 1 d . U . . .
C158 C 0.6505(3) 0.6487(3) 0.3555(3) 0.0614(17) Uani 1 1 d . U . . .
C29 C 0.0393(3) 0.7736(3) 0.5810(3) 0.074(2) Uani 1 1 d . U . . .
H29 H 0.007481 0.774250 0.548133 0.089 Uiso 1 1 calc R U . . .
C97 C 0.7563(3) 0.9419(2) 0.5197(3) 0.0465(15) Uani 1 1 d . U . . .
C20 C -0.0538(3) 0.7272(3) 0.4236(3) 0.068(2) Uani 1 1 d . U . . .
H20 H -0.094774 0.727495 0.409233 0.081 Uiso 1 1 calc R U . . .
C64 C 0.4428(3) 0.8603(3) 0.6649(3) 0.0532(15) Uani 1 1 d . U . . .
C144 C 0.8963(3) 0.5904(3) 0.6929(3) 0.075(2) Uani 1 1 d . U . . .
H144 H 0.937440 0.592376 0.704528 0.090 Uiso 1 1 calc R U . . .
C63 C 0.4160(3) 0.8847(3) 0.6962(3) 0.0583(18) Uani 1 1 d . U . . .
H63 H 0.408902 0.922124 0.693574 0.070 Uiso 1 1 calc R U . . .
C62 C 0.3995(3) 0.8552(3) 0.7309(3) 0.0540(16) Uani 1 1 d . U . . .
C11 C 0.2446(3) 0.7970(3) 0.6252(3) 0.0592(17) Uani 1 1 d . U . . .
C159 C 0.7045(3) 0.6262(3) 0.3650(3) 0.0576(17) Uani 1 1 d . U . . .
H159 H 0.724624 0.631326 0.341641 0.069 Uiso 1 1 calc R U . . .
C103 C 0.7740(4) 0.9206(3) 0.4388(3) 0.0672(17) Uani 1 1 d . U . . .
C16 C 0.2375(4) 0.7696(4) 0.6644(3) 0.081(2) Uani 1 1 d . U . . .
H16 H 0.240376 0.731758 0.665594 0.097 Uiso 1 1 calc R U . . .
C145 C 0.8694(3) 0.5738(3) 0.6443(3) 0.0617(17) Uani 1 1 d . U . . .
C39 C 0.0926(3) 0.8192(3) 0.3902(3) 0.0529(15) Uani 1 1 d . U . . .
C28 C 0.0843(3) 0.6339(3) 0.5514(3) 0.0555(15) Uani 1 1 d . U . . .
C65 C 0.4446(3) 0.7144(3) 0.7064(3) 0.0578(16) Uani 1 1 d . U . . .
H65 H 0.458880 0.703163 0.678550 0.069 Uiso 1 1 calc R U . . .
C146 C 0.7109(3) 0.5827(3) 0.6413(3) 0.0695(19) Uani 1 1 d . U . . .
H146 H 0.697787 0.565335 0.607622 0.083 Uiso 1 1 calc R U . . .
C78 C 0.4064(3) 0.6464(4) 0.4308(3) 0.080(2) Uani 1 1 d D U . . .
C147 C 0.6850(4) 0.6384(4) 0.6356(4) 0.085(3) Uani 1 1 d . U . . .
H14A H 0.699498 0.659349 0.612908 0.128 Uiso 1 1 calc R U . . .
H14B H 0.642659 0.635914 0.621855 0.128 Uiso 1 1 calc R U . . .
H14C H 0.695977 0.655908 0.668338 0.128 Uiso 1 1 calc R U . . .
C92 C 0.8070(4) 0.7652(4) 0.6897(3) 0.092(3) Uani 1 1 d . U . . .
H92 H 0.765883 0.765907 0.677893 0.110 Uiso 1 1 calc R U . . .
C108 C 0.8303(5) 0.9035(3) 0.4434(4) 0.091(2) Uani 1 1 d . U . . .
C99 C 0.7609(4) 1.0149(3) 0.4674(3) 0.073(2) Uani 1 1 d . U . . .
H99 H 0.767139 1.028857 0.438327 0.088 Uiso 1 1 calc R U . . .
C143 C 0.8678(4) 0.6040(3) 0.7252(3) 0.0687(19) Uani 1 1 d . U . . .
C44 C 0.0655(4) 0.8582(3) 0.4175(3) 0.071(2) Uani 1 1 d . U . . .
H44 H 0.043414 0.836536 0.434903 0.086 Uiso 1 1 calc R U . . .
C25 C 0.0916(4) 0.6974(4) 0.6346(3) 0.080(2) Uani 1 1 d . U . . .
H25 H 0.093521 0.718843 0.662814 0.096 Uiso 1 1 calc R U . . .
C119 C 0.7303(4) 0.9549(3) 0.5989(3) 0.0669(17) Uani 1 1 d . U . . .
C124 C 0.6734(5) 0.9439(3) 0.5954(3) 0.080(2) Uani 1 1 d . U . . .
C27 C 0.1113(4) 0.6163(4) 0.6001(3) 0.079(2) Uani 1 1 d . U . . .
H27 H 0.127023 0.581235 0.605036 0.095 Uiso 1 1 calc R U . . .
C88 C 0.4641(3) 0.6185(3) 0.5701(3) 0.0668(18) Uani 1 1 d . U . . .
H88 H 0.481387 0.645152 0.597148 0.080 Uiso 1 1 calc R U . . .
C152 C 0.9054(3) 0.5625(4) 0.6103(4) 0.092(3) Uani 1 1 d . U . . .
H152 H 0.878949 0.547260 0.578410 0.110 Uiso 1 1 calc R U . . .
C71 C 0.4581(4) 0.8955(3) 0.6267(3) 0.074(2) Uani 1 1 d . U . . .
H71 H 0.481080 0.872963 0.610749 0.089 Uiso 1 1 calc R U . . .
C102 C 0.7421(3) 0.9762(3) 0.5535(3) 0.0559(16) Uani 1 1 d . U . . .
C41 C 0.1576(3) 0.8016(3) 0.3443(3) 0.0642(19) Uani 1 1 d . U . . .
C100 C 0.7481(4) 1.0489(3) 0.5000(3) 0.071(2) Uani 1 1 d . U . . .
H100 H 0.745539 1.086151 0.493184 0.085 Uiso 1 1 calc R U . . .
C45 C 0.1100(5) 0.8897(5) 0.4570(5) 0.143(5) Uani 1 1 d . U . . .
H45A H 0.136760 0.865155 0.480320 0.215 Uiso 1 1 calc R U . . .
H45B H 0.131680 0.912548 0.441147 0.215 Uiso 1 1 calc R U . . .
H45C H 0.090597 0.912035 0.475193 0.215 Uiso 1 1 calc R U . . .
C12 C 0.2394(5) 0.8518(4) 0.6222(4) 0.094(3) Uani 1 1 d . U . . .
H12 H 0.244710 0.870607 0.594855 0.113 Uiso 1 1 calc R U . . .
C26 C 0.1162(4) 0.6479(4) 0.6422(4) 0.090(2) Uani 1 1 d D U . . .
C40 C 0.1315(3) 0.8362(3) 0.3684(3) 0.067(2) Uani 1 1 d . U . . .
H40 H 0.141194 0.873073 0.369934 0.080 Uiso 1 1 calc R U . . .
C104 C 0.7263(5) 0.9020(3) 0.4017(3) 0.0789(19) Uani 1 1 d . U . . .
C101 C 0.7387(4) 1.0305(3) 0.5427(3) 0.067(2) Uani 1 1 d . U . . .
H101 H 0.729866 1.055107 0.564747 0.081 Uiso 1 1 calc R U . . .
C74 C 0.4030(5) 0.9126(4) 0.5853(4) 0.109(3) Uani 1 1 d . U . . .
H74A H 0.379973 0.880930 0.570884 0.163 Uiso 1 1 calc R U . . .
H74B H 0.380160 0.936273 0.599272 0.163 Uiso 1 1 calc R U . . .
H74C H 0.413420 0.931593 0.559135 0.163 Uiso 1 1 calc R U . . .
C107 C 0.8363(6) 0.8667(4) 0.4092(5) 0.113(3) Uani 1 1 d . U . . .
H107 H 0.874069 0.855303 0.411037 0.135 Uiso 1 1 calc R U . . .
C96 C 0.8948(4) 0.7578(5) 0.6741(3) 0.112(4) Uani 1 1 d . U . . .
H96 H 0.915627 0.752763 0.651344 0.134 Uiso 1 1 calc R U . . .
C90 C 0.4107(4) 0.5955(3) 0.5792(4) 0.096(3) Uani 1 1 d . U . . .
H90A H 0.422327 0.576952 0.611411 0.144 Uiso 1 1 calc R U . . .
H90B H 0.383923 0.624548 0.579548 0.144 Uiso 1 1 calc R U . . .
H90C H 0.391578 0.570281 0.552432 0.144 Uiso 1 1 calc R U . . .
C148 C 0.6897(4) 0.5486(4) 0.6762(4) 0.101(3) Uani 1 1 d . U . . .
H14D H 0.707187 0.513018 0.679034 0.152 Uiso 1 1 calc R U . . .
H14E H 0.700745 0.565419 0.709218 0.152 Uiso 1 1 calc R U . . .
H14F H 0.647426 0.545425 0.662735 0.152 Uiso 1 1 calc R U . . .
C131 C 0.6235(4) 0.9502(4) 0.5471(4) 0.086(2) Uani 1 1 d . U . . .
H131 H 0.640266 0.953189 0.519338 0.103 Uiso 1 1 calc R U . . .
C136 C 0.7717(3) 0.4895(2) 0.5720(3) 0.0471(14) Uani 1 1 d . U . . .
H136 H 0.786293 0.467279 0.600580 0.057 Uiso 1 1 calc R U . . .
C35 C 0.0788(3) 0.5987(3) 0.5070(3) 0.0621(17) Uani 1 1 d . U . . .
H35 H 0.077606 0.622867 0.478541 0.075 Uiso 1 1 calc R U . . .
C167 C 0.7924(3) 0.5739(3) 0.4183(3) 0.0582(17) Uani 1 1 d . U . . .
H167 H 0.800450 0.548119 0.446732 0.070 Uiso 1 1 calc R U . . .
F1 F 0.2091(4) 0.8773(3) 0.7361(3) 0.160(3) Uani 1 1 d . U . . .
F2 F 0.9224(4) 0.7674(3) 0.8057(2) 0.177(3) Uani 1 1 d . U . . .
C82 C 0.4646(4) 0.7868(3) 0.4687(3) 0.0692(19) Uani 1 1 d . U . . .
H82 H 0.486156 0.799686 0.503213 0.083 Uiso 1 1 calc R U . . .
C52 C 0.0638(3) 0.6529(3) 0.3029(3) 0.0660(19) Uani 1 1 d . U . . .
H52A H 0.031120 0.675962 0.285064 0.099 Uiso 1 1 calc R U . . .
H52B H 0.094494 0.656388 0.287798 0.099 Uiso 1 1 calc R U . . .
H52C H 0.050711 0.615675 0.300552 0.099 Uiso 1 1 calc R U . . .
C161 C 0.6123(3) 0.6012(3) 0.4693(3) 0.0627(19) Uani 1 1 d . U . . .
H161 H 0.640563 0.588658 0.501569 0.075 Uiso 1 1 calc R U . . .
C68 C 0.3760(4) 0.8822(3) 0.7691(3) 0.072(2) Uani 1 1 d . U . . .
H68 H 0.343512 0.859515 0.771976 0.086 Uiso 1 1 calc R U . . .
C164 C 0.6239(4) 0.6826(4) 0.3087(3) 0.087(2) Uani 1 1 d . U . . .
H164 H 0.654788 0.688467 0.293110 0.105 Uiso 1 1 calc R U . . .
C109 C 0.6651(5) 0.9203(5) 0.3955(5) 0.127(2) Uani 1 1 d . U . . .
H109 H 0.668668 0.945816 0.423548 0.152 Uiso 1 1 calc R U . . .
C149 C 0.8976(5) 0.6207(4) 0.7802(3) 0.097(3) Uani 1 1 d . U . . .
H149 H 0.878891 0.654450 0.786137 0.116 Uiso 1 1 calc R U . . .
C72 C 0.6046(5) 0.7368(4) 0.3201(4) 0.106(3) Uani 1 1 d . U . . .
H72A H 0.587977 0.756721 0.288898 0.158 Uiso 1 1 calc R U . . .
H72B H 0.575298 0.732516 0.336672 0.158 Uiso 1 1 calc R U . . .
H72C H 0.637917 0.756308 0.342136 0.158 Uiso 1 1 calc R U . . .
C89 C 0.5103(4) 0.5748(4) 0.5744(4) 0.100(3) Uani 1 1 d . U . . .
H89A H 0.518745 0.556414 0.606573 0.150 Uiso 1 1 calc R U . . .
H89B H 0.495689 0.548987 0.547164 0.150 Uiso 1 1 calc R U . . .
H89C H 0.545825 0.591352 0.572254 0.150 Uiso 1 1 calc R U . . .
C6 C 0.7831(15) 0.7515(7) 0.3488(14) 0.091(11) Uani 0.49(2) 1 d D U P A 1
H6A H 0.796307 0.739383 0.383611 0.136 Uiso 0.49(2) 1 calc R U P A 1
H6B H 0.741262 0.758272 0.338120 0.136 Uiso 0.49(2) 1 calc R U P A 1
H6C H 0.791265 0.723861 0.327472 0.136 Uiso 0.49(2) 1 calc R U P A 1
C95 C 0.9241(5) 0.7608(6) 0.7239(4) 0.132(5) Uani 1 1 d . U . . .
H95 H 0.965205 0.758770 0.735934 0.158 Uiso 1 1 calc R U . . .
C73 C 0.4953(4) 0.9427(4) 0.6503(4) 0.096(3) Uani 1 1 d . U . . .
H73A H 0.530069 0.930106 0.676535 0.144 Uiso 1 1 calc R U . . .
H73B H 0.506654 0.961933 0.624777 0.144 Uiso 1 1 calc R U . . .
H73C H 0.473393 0.966613 0.664914 0.144 Uiso 1 1 calc R U . . .
C67 C 0.3904(4) 0.6832(4) 0.7013(5) 0.106(3) Uani 1 1 d . U . . .
H67A H 0.399446 0.644962 0.704499 0.159 Uiso 1 1 calc R U . . .
H67B H 0.374632 0.694062 0.727597 0.159 Uiso 1 1 calc R U . . .
H67C H 0.361678 0.690237 0.668493 0.159 Uiso 1 1 calc R U . . .
C94 C 0.8942(6) 0.7666(5) 0.7558(4) 0.109(3) Uani 1 1 d . U . . .
C83 C 0.5039(5) 0.7936(4) 0.4374(4) 0.107(3) Uani 1 1 d . U . . .
H83A H 0.538508 0.771368 0.451135 0.161 Uiso 1 1 calc R U . . .
H83B H 0.483281 0.782568 0.402922 0.161 Uiso 1 1 calc R U . . .
H83C H 0.515337 0.831134 0.437792 0.161 Uiso 1 1 calc R U . . .
C37 C 0.1293(5) 0.5607(4) 0.5137(4) 0.112(4) Uani 1 1 d . U . . .
H37A H 0.122445 0.539318 0.483268 0.168 Uiso 1 1 calc R U . . .
H37B H 0.165110 0.581311 0.519886 0.168 Uiso 1 1 calc R U . . .
H37C H 0.132917 0.537029 0.542090 0.168 Uiso 1 1 calc R U . . .
C163 C 0.5844(4) 0.6525(3) 0.4797(4) 0.094(3) Uani 1 1 d . U . . .
H16A H 0.614209 0.680041 0.491912 0.141 Uiso 1 1 calc R U . . .
H16B H 0.555247 0.664843 0.448837 0.141 Uiso 1 1 calc R U . . .
H16C H 0.565854 0.645560 0.505051 0.141 Uiso 1 1 calc R U . . .
C153 C 0.9528(4) 0.5205(4) 0.6340(4) 0.113(4) Uani 1 1 d . U . . .
H15A H 0.934825 0.488290 0.642191 0.169 Uiso 1 1 calc R U . . .
H15B H 0.973027 0.511387 0.610345 0.169 Uiso 1 1 calc R U . . .
H15C H 0.980532 0.535123 0.664621 0.169 Uiso 1 1 calc R U . . .
C121 C 0.7586(6) 0.9311(4) 0.6850(4) 0.110(3) Uani 1 1 d . U . . .
H121 H 0.788163 0.927241 0.716417 0.132 Uiso 1 1 calc R U . . .
C47 C 0.2047(5) 0.8211(4) 0.3231(4) 0.104(3) Uani 1 1 d . U . . .
H47 H 0.210485 0.860166 0.330274 0.124 Uiso 1 1 calc R U . . .
C36 C 0.0204(5) 0.5693(4) 0.4923(5) 0.128(4) Uani 1 1 d . U . . .
H36A H 0.016717 0.546308 0.463414 0.192 Uiso 1 1 calc R U . . .
H36B H 0.018516 0.547407 0.520463 0.192 Uiso 1 1 calc R U . . .
H36C H -0.011145 0.595465 0.483745 0.192 Uiso 1 1 calc R U . . .
C168 C 0.7980(4) 0.5442(5) 0.3736(4) 0.120(4) Uani 1 1 d . U . . .
H16D H 0.768974 0.515642 0.364119 0.179 Uiso 1 1 calc R U . . .
H16E H 0.791787 0.569007 0.345522 0.179 Uiso 1 1 calc R U . . .
H16F H 0.836842 0.528635 0.382088 0.179 Uiso 1 1 calc R U . . .
C120 C 0.7752(5) 0.9481(3) 0.6446(3) 0.090(2) Uani 1 1 d . U . . .
C154 C 0.9325(5) 0.6126(5) 0.5975(5) 0.124(4) Uani 1 1 d . U . . .
H15D H 0.955069 0.603293 0.575676 0.186 Uiso 1 1 calc R U . . .
H15E H 0.901884 0.637896 0.580249 0.186 Uiso 1 1 calc R U . . .
H15F H 0.957976 0.628933 0.628261 0.186 Uiso 1 1 calc R U . . .
C122 C 0.7034(7) 0.9197(4) 0.6827(5) 0.117(3) Uani 1 1 d D U . . .
C93 C 0.8359(6) 0.7678(5) 0.7420(4) 0.122(4) Uani 1 1 d . U . . .
H93 H 0.815741 0.770259 0.765572 0.146 Uiso 1 1 calc R U . . .
C165 C 0.5746(6) 0.6510(4) 0.2706(4) 0.134(5) Uani 1 1 d . U . . .
H16G H 0.589223 0.616112 0.264386 0.201 Uiso 1 1 calc R U . . .
H16H H 0.542693 0.645787 0.284042 0.201 Uiso 1 1 calc R U . . .
H16I H 0.560585 0.671005 0.239164 0.201 Uiso 1 1 calc R U . . .
C123 C 0.6622(6) 0.9264(4) 0.6386(4) 0.105(3) Uani 1 1 d . U . . .
H123 H 0.623255 0.918875 0.636261 0.126 Uiso 1 1 calc R U . . .
C31 C 0.0112(6) 0.7880(5) 0.6196(5) 0.146(5) Uani 1 1 d . U . . .
H31A H -0.016373 0.760074 0.620786 0.218 Uiso 1 1 calc R U . . .
H31B H 0.041079 0.791247 0.652443 0.218 Uiso 1 1 calc R U . . .
H31C H -0.009194 0.822163 0.610612 0.218 Uiso 1 1 calc R U . . .
C169 C 0.8362(4) 0.6177(4) 0.4335(5) 0.119(4) Uani 1 1 d . U . . .
H16J H 0.831985 0.636569 0.462471 0.179 Uiso 1 1 calc R U . . .
H16K H 0.875226 0.602489 0.442250 0.179 Uiso 1 1 calc R U . . .
H16L H 0.830171 0.642862 0.405684 0.179 Uiso 1 1 calc R U . . .
C162 C 0.5672(5) 0.5582(4) 0.4504(5) 0.125(5) Uani 1 1 d . U . . .
H16M H 0.585754 0.525546 0.443909 0.188 Uiso 1 1 calc R U . . .
H16N H 0.548587 0.550879 0.475657 0.188 Uiso 1 1 calc R U . . .
H16O H 0.537980 0.570161 0.419444 0.188 Uiso 1 1 calc R U . . .
C105 C 0.7351(6) 0.8638(3) 0.3688(4) 0.099(3) Uani 1 1 d . U . . .
H105 H 0.702857 0.849598 0.343147 0.119 Uiso 1 1 calc R U . . .
C86 C 0.4148(16) 0.6039(19) 0.3543(14) 0.118(4) Uani 0.38(3) 1 d D U P B 1
H86A H 0.421074 0.639638 0.342831 0.177 Uiso 0.38(3) 1 calc R U P B 1
H86B H 0.395182 0.581454 0.325373 0.177 Uiso 0.38(3) 1 calc R U P B 1
H86C H 0.452258 0.587905 0.372974 0.177 Uiso 0.38(3) 1 calc R U P B 1
C69 C 0.4216(5) 0.8840(5) 0.8200(4) 0.131(5) Uani 1 1 d . U . . .
H69A H 0.437223 0.848073 0.829446 0.197 Uiso 1 1 calc R U . . .
H69B H 0.452879 0.908110 0.819147 0.197 Uiso 1 1 calc R U . . .
H69C H 0.404216 0.897073 0.844594 0.197 Uiso 1 1 calc R U . . .
C14 C 0.2261(4) 0.7972(5) 0.7027(3) 0.098(3) Uani 1 1 d . U . . .
H14 H 0.221965 0.779146 0.730865 0.118 Uiso 1 1 calc R U . . .
C46 C 0.0221(6) 0.8929(5) 0.3796(5) 0.160(6) Uani 1 1 d . U . . .
H46A H -0.005604 0.870193 0.354975 0.241 Uiso 1 1 calc R U . . .
H46B H 0.001386 0.915274 0.396647 0.241 Uiso 1 1 calc R U . . .
H46C H 0.042470 0.915788 0.362601 0.241 Uiso 1 1 calc R U . . .
C30 C 0.0822(5) 0.8148(4) 0.5772(5) 0.127(4) Uani 1 1 d . U . . .
H30A H 0.099238 0.803769 0.551782 0.191 Uiso 1 1 calc R U . . .
H30B H 0.062562 0.849217 0.567726 0.191 Uiso 1 1 calc R U . . .
H30C H 0.112835 0.818301 0.609557 0.191 Uiso 1 1 calc R U . . .
C70 C 0.3525(5) 0.9368(4) 0.7551(4) 0.123(4) Uani 1 1 d . U . . .
H70A H 0.322859 0.935778 0.721963 0.185 Uiso 1 1 calc R U . . .
H70B H 0.335234 0.949734 0.779709 0.185 Uiso 1 1 calc R U . . .
H70C H 0.383896 0.960771 0.754262 0.185 Uiso 1 1 calc R U . . .
C130 C 0.7075(11) 0.8499(6) 0.7459(8) 0.079(3) Uani 0.529(13) 1 d D U P C 1
H13A H 0.748793 0.859084 0.758016 0.119 Uiso 0.529(13) 1 calc R U P C 1
H13B H 0.701022 0.820969 0.721307 0.119 Uiso 0.529(13) 1 calc R U P C 1
H13C H 0.695345 0.838245 0.773986 0.119 Uiso 0.529(13) 1 calc R U P C 1
C129 C 0.6842(15) 0.9433(9) 0.7608(9) 0.079(3) Uani 0.529(13) 1 d D U P C 1
H12A H 0.678901 0.929181 0.791308 0.119 Uiso 0.529(13) 1 calc R U P C 1
H12B H 0.657222 0.973027 0.748047 0.119 Uiso 0.529(13) 1 calc R U P C 1
H12C H 0.724049 0.956096 0.768245 0.119 Uiso 0.529(13) 1 calc R U P C 1
C116 C 0.8829(6) 0.9265(5) 0.4862(7) 0.154(3) Uani 1 1 d . U . . .
H116 H 0.869428 0.940809 0.513547 0.185 Uiso 1 1 calc R U . . .
C125 C 0.8386(5) 0.9592(5) 0.6490(4) 0.126(3) Uani 1 1 d . U . . .
H125 H 0.839130 0.968063 0.614645 0.151 Uiso 1 1 calc R U . . .
C106 C 0.7903(7) 0.8465(4) 0.3733(5) 0.114(3) Uani 1 1 d D U . . .
C112 C 0.8141(8) 0.8019(6) 0.3444(6) 0.082(5) Uani 0.49(2) 1 d D U P A 1
H112 H 0.857171 0.797897 0.358314 0.098 Uiso 0.49(2) 1 calc R U P A 1
C111 C 0.6262(5) 0.8762(4) 0.4017(5) 0.127(2) Uani 1 1 d . U . . .
H11A H 0.645230 0.856968 0.432928 0.190 Uiso 1 1 calc R U . . .
H11B H 0.589631 0.891428 0.402767 0.190 Uiso 1 1 calc R U . . .
H11C H 0.618372 0.851377 0.373479 0.190 Uiso 1 1 calc R U . . .
C128 C 0.6722(8) 0.8991(6) 0.7212(5) 0.079(3) Uani 0.529(13) 1 d D U P C 1
H128 H 0.630007 0.891417 0.705046 0.095 Uiso 0.529(13) 1 calc R U P C 1
C13 C 0.2265(6) 0.8786(4) 0.6594(5) 0.134(5) Uani 1 1 d . U . . .
H13 H 0.221412 0.916303 0.657507 0.161 Uiso 1 1 calc R U . . .
C118 C 0.9122(5) 0.9706(5) 0.4664(6) 0.154(3) Uani 1 1 d . U . . .
H11D H 0.884495 0.999520 0.452668 0.231 Uiso 1 1 calc R U . . .
H11E H 0.945191 0.984591 0.493618 0.231 Uiso 1 1 calc R U . . .
H11F H 0.925979 0.956280 0.439990 0.231 Uiso 1 1 calc R U . . .
C166 C 0.7936(14) 0.8223(11) 0.2888(7) 0.122(10) Uani 0.49(2) 1 d D U P A 1
H16P H 0.814371 0.855228 0.286568 0.183 Uiso 0.49(2) 1 calc R U P A 1
H16Q H 0.801908 0.794935 0.267215 0.183 Uiso 0.49(2) 1 calc R U P A 1
H16R H 0.751904 0.829346 0.277864 0.183 Uiso 0.49(2) 1 calc R U P A 1
C110 C 0.6387(5) 0.9520(4) 0.3480(5) 0.127(2) Uani 1 1 d . U . . .
H11G H 0.665671 0.980129 0.345749 0.190 Uiso 1 1 calc R U . . .
H11H H 0.631040 0.928165 0.319064 0.190 Uiso 1 1 calc R U . . .
H11I H 0.602299 0.968216 0.348352 0.190 Uiso 1 1 calc R U . . .
C126 C 0.8764(6) 0.9121(6) 0.6661(7) 0.195(7) Uani 1 1 d . U . . .
H12D H 0.860175 0.881637 0.644377 0.292 Uiso 1 1 calc R U . . .
H12E H 0.915208 0.920107 0.664831 0.292 Uiso 1 1 calc R U . . .
H12F H 0.878908 0.903483 0.700552 0.292 Uiso 1 1 calc R U . . .
C117 C 0.9273(5) 0.8840(5) 0.5064(6) 0.154(3) Uani 1 1 d . U . . .
H11J H 0.910126 0.854557 0.519646 0.231 Uiso 1 1 calc R U . . .
H11K H 0.940888 0.870562 0.479591 0.231 Uiso 1 1 calc R U . . .
H11L H 0.960101 0.898872 0.533219 0.231 Uiso 1 1 calc R U . . .
C127 C 0.8619(8) 1.0082(6) 0.6817(7) 0.215(8) Uani 1 1 d . U . . .
H12G H 0.835884 1.038518 0.669250 0.322 Uiso 1 1 calc R U . . .
H12H H 0.864302 1.000335 0.716222 0.322 Uiso 1 1 calc R U . . .
H12I H 0.900601 1.016958 0.680502 0.322 Uiso 1 1 calc R U . . .
C132 C 0.5912(5) 1.0014(4) 0.5482(5) 0.116(4) Uani 1 1 d . U . . .
H13D H 0.558997 1.005194 0.516820 0.175 Uiso 1 1 calc R U . . .
H13E H 0.576043 1.000536 0.576279 0.175 Uiso 1 1 calc R U . . .
H13F H 0.617620 1.031841 0.552129 0.175 Uiso 1 1 calc R U . . .
C133 C 0.5801(5) 0.9026(4) 0.5346(5) 0.128(4) Uani 1 1 d . U . . .
H13G H 0.601042 0.869329 0.533923 0.192 Uiso 1 1 calc R U . . .
H13H H 0.561096 0.899961 0.560185 0.192 Uiso 1 1 calc R U . . .
H13I H 0.550808 0.908431 0.501860 0.192 Uiso 1 1 calc R U . . .
C66 C 0.4909(6) 0.7001(4) 0.7550(5) 0.156(6) Uani 1 1 d . U . . .
H66A H 0.526174 0.720583 0.758144 0.234 Uiso 1 1 calc R U . . .
H66B H 0.477231 0.708691 0.783082 0.234 Uiso 1 1 calc R U . . .
H66C H 0.499439 0.661827 0.755354 0.234 Uiso 1 1 calc R U . . .
C84 C 0.4105(5) 0.8204(5) 0.4488(6) 0.144(5) Uani 1 1 d . U . . .
H84A H 0.385950 0.815196 0.469807 0.217 Uiso 1 1 calc R U . . .
H84B H 0.421295 0.858146 0.449309 0.217 Uiso 1 1 calc R U . . .
H84C H 0.389239 0.809580 0.414440 0.217 Uiso 1 1 calc R U . . .
C151 C 0.8888(8) 0.5784(5) 0.8157(4) 0.185(6) Uani 1 1 d . U . . .
H15G H 0.847285 0.571218 0.807737 0.277 Uiso 1 1 calc R U . . .
H15H H 0.908753 0.545481 0.812090 0.277 Uiso 1 1 calc R U . . .
H15I H 0.904586 0.591319 0.850217 0.277 Uiso 1 1 calc R U . . .
C48 C 0.2614(5) 0.7942(7) 0.3459(5) 0.174(6) Uani 1 1 d . U . . .
H48A H 0.273815 0.798592 0.382291 0.261 Uiso 1 1 calc R U . . .
H48B H 0.257466 0.756034 0.337648 0.261 Uiso 1 1 calc R U . . .
H48C H 0.290225 0.810137 0.332886 0.261 Uiso 1 1 calc R U . . .
C150 C 0.9620(5) 0.6314(6) 0.7930(5) 0.166(5) Uani 1 1 d . U . . .
H15J H 0.968143 0.658642 0.770331 0.248 Uiso 1 1 calc R U . . .
H15K H 0.977638 0.644215 0.827559 0.248 Uiso 1 1 calc R U . . .
H15L H 0.981805 0.598377 0.789432 0.248 Uiso 1 1 calc R U . . .
C49 C 0.1870(6) 0.8143(7) 0.2698(5) 0.182(7) Uani 1 1 d . U . . .
H49A H 0.149573 0.831938 0.254389 0.273 Uiso 1 1 calc R U . . .
H49B H 0.216031 0.830211 0.256992 0.273 Uiso 1 1 calc R U . . .
H49C H 0.183272 0.776108 0.261754 0.273 Uiso 1 1 calc R U . . .
C85 C 0.3789(10) 0.6080(18) 0.3868(12) 0.118(4) Uani 0.38(3) 1 d D U P B 1
H85 H 0.379549 0.571786 0.401974 0.142 Uiso 0.38(3) 1 calc R U P B 1
C87 C 0.3181(11) 0.6223(16) 0.3653(11) 0.118(4) Uani 0.38(3) 1 d D U P B 1
H87A H 0.314618 0.655115 0.345603 0.177 Uiso 0.38(3) 1 calc R U P B 1
H87B H 0.301602 0.628232 0.392172 0.177 Uiso 0.38(3) 1 calc R U P B 1
H87C H 0.297136 0.593329 0.343660 0.177 Uiso 0.38(3) 1 calc R U P B 1
C114 C 0.7796(19) 0.7486(7) 0.3515(13) 0.100(12) Uani 0.51(2) 1 d D U P A 2
H11M H 0.747021 0.743801 0.364199 0.149 Uiso 0.51(2) 1 calc R U P A 2
H11N H 0.777829 0.721230 0.326258 0.149 Uiso 0.51(2) 1 calc R U P A 2
H11O H 0.816121 0.745115 0.379154 0.149 Uiso 0.51(2) 1 calc R U P A 2
C1D C 0.7763(9) 0.8024(6) 0.3287(7) 0.094(5) Uani 0.51(2) 1 d D U P A 2
H1D H 0.737802 0.808824 0.302752 0.113 Uiso 0.51(2) 1 calc R U P A 2
C1E C 0.8276(11) 0.8122(9) 0.3077(10) 0.101(9) Uani 0.51(2) 1 d D U P A 2
H1EA H 0.824057 0.848008 0.292996 0.152 Uiso 0.51(2) 1 calc R U P A 2
H1EB H 0.864514 0.809321 0.334982 0.152 Uiso 0.51(2) 1 calc R U P A 2
H1EC H 0.826223 0.785436 0.282086 0.152 Uiso 0.51(2) 1 calc R U P A 2
C5 C 0.7154(8) 0.9084(6) 0.7407(6) 0.079(3) Uani 0.471(13) 1 d D U P C 2
H5 H 0.756804 0.912272 0.762189 0.095 Uiso 0.471(13) 1 calc R U P C 2
C7 C 0.6726(17) 0.9445(10) 0.7553(11) 0.079(3) Uani 0.471(13) 1 d D U P C 2
H7A H 0.686755 0.981359 0.758893 0.119 Uiso 0.471(13) 1 calc R U P C 2
H7B H 0.669070 0.932197 0.787106 0.119 Uiso 0.471(13) 1 calc R U P C 2
H7C H 0.634592 0.942806 0.729266 0.119 Uiso 0.471(13) 1 calc R U P C 2
C8 C 0.6916(13) 0.8503(7) 0.7359(9) 0.079(3) Uani 0.471(13) 1 d D U P C 2
H8A H 0.660213 0.846341 0.704057 0.119 Uiso 0.471(13) 1 calc R U P C 2
H8B H 0.676674 0.842937 0.763544 0.119 Uiso 0.471(13) 1 calc R U P C 2
H8C H 0.722742 0.825130 0.737230 0.119 Uiso 0.471(13) 1 calc R U P C 2
C87A C 0.3163(7) 0.5984(12) 0.3825(9) 0.118(4) Uani 0.62(3) 1 d D U P B 2
H87D H 0.324659 0.570735 0.408368 0.177 Uiso 0.62(3) 1 calc R U P B 2
H87E H 0.295468 0.582444 0.349928 0.177 Uiso 0.62(3) 1 calc R U P B 2
H87F H 0.292414 0.626372 0.390105 0.177 Uiso 0.62(3) 1 calc R U P B 2
C85A C 0.3701(8) 0.6214(15) 0.3809(9) 0.118(4) Uani 0.62(3) 1 d D U P B 2
H85A H 0.356918 0.653188 0.358738 0.142 Uiso 0.62(3) 1 calc R U P B 2
C86A C 0.4019(9) 0.5903(13) 0.3550(9) 0.118(4) Uani 0.62(3) 1 d D U P B 2
H86D H 0.433548 0.611938 0.351002 0.177 Uiso 0.62(3) 1 calc R U P B 2
H86E H 0.375659 0.579834 0.322039 0.177 Uiso 0.62(3) 1 calc R U P B 2
H86F H 0.417807 0.558257 0.374513 0.177 Uiso 0.62(3) 1 calc R U P B 2
C9 C 0.1522(9) 0.6240(11) 0.6927(7) 0.135(4) Uani 0.519(14) 1 d D U P D 1
H9 H 0.157336 0.653152 0.717943 0.161 Uiso 0.519(14) 1 calc R U P D 1
C15 C 0.2111(10) 0.6073(12) 0.6947(9) 0.135(4) Uani 0.519(14) 1 d D U P D 1
H15M H 0.210857 0.569218 0.686734 0.202 Uiso 0.519(14) 1 calc R U P D 1
H15N H 0.238184 0.613675 0.728397 0.202 Uiso 0.519(14) 1 calc R U P D 1
H15O H 0.223140 0.628064 0.670443 0.202 Uiso 0.519(14) 1 calc R U P D 1
C10 C 0.1201(12) 0.5814(11) 0.7076(8) 0.135(4) Uani 0.519(14) 1 d D U P D 1
H10A H 0.079887 0.592673 0.700974 0.202 Uiso 0.519(14) 1 calc R U P D 1
H10B H 0.138046 0.574071 0.743303 0.202 Uiso 0.519(14) 1 calc R U P D 1
H10C H 0.121035 0.549051 0.688357 0.202 Uiso 0.519(14) 1 calc R U P D 1
C9A C 0.1390(11) 0.6303(13) 0.6967(7) 0.135(4) Uani 0.481(14) 1 d D U P D 2
H9A H 0.160490 0.662068 0.714937 0.161 Uiso 0.481(14) 1 calc R U P D 2
C15A C 0.1833(13) 0.5887(12) 0.7044(9) 0.135(4) Uani 0.481(14) 1 d D U P D 2
H15P H 0.165270 0.555516 0.688256 0.202 Uiso 0.481(14) 1 calc R U P D 2
H15Q H 0.201596 0.582421 0.740335 0.202 Uiso 0.481(14) 1 calc R U P D 2
H15R H 0.212715 0.600232 0.689882 0.202 Uiso 0.481(14) 1 calc R U P D 2
C10A C 0.0930(11) 0.6217(13) 0.7181(8) 0.135(4) Uani 0.481(14) 1 d D U P D 2
H10D H 0.070047 0.654470 0.714820 0.202 Uiso 0.481(14) 1 calc R U P D 2
H10E H 0.110011 0.612468 0.753519 0.202 Uiso 0.481(14) 1 calc R U P D 2
H10F H 0.067994 0.592516 0.700348 0.202 Uiso 0.481(14) 1 calc R U P D 2
C32 C 0.2210(5) 0.8518(5) 0.6982(4) 0.103(3) Uani 1 1 d . U . . .
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'
Cl Cl 0.1484 0.1585 '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'
Re Re -1.0185 7.2310 '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
5 28 -7 0.5793
2 2 -25 0.3125
-2 -2 17 0.2132
-7 -16 -7 0.3175
-12 -4 1 0.2490
18 -5 1 0.0516
19 1 -26 0.2860
-20 -17 25 0.3717
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
Cl5 Re2 Cl6 173.17(9) . . ?
C4 Re2 Cl6 92.02(16) . . ?
C4 Re2 Cl5 88.52(16) . . ?
C4 Re2 Cl4 84.67(18) . . ?
C4 Re2 C3 170.8(2) . . ?
Cl4 Re2 Cl6 86.17(9) . . ?
Cl4 Re2 Cl5 87.10(9) . . ?
N20 Re2 Cl6 92.07(19) . . ?
N20 Re2 Cl5 94.68(19) . . ?
N20 Re2 C4 94.1(2) . . ?
N20 Re2 Cl4 177.82(19) . . ?
N20 Re2 C3 94.9(3) . . ?
C3 Re2 Cl6 85.95(16) . . ?
C3 Re2 Cl5 92.44(16) . . ?
C3 Re2 Cl4 86.23(19) . . ?
Cl3 Re1 Cl2 171.10(8) . . ?
Cl1 Re1 Cl3 85.32(7) . . ?
Cl1 Re1 Cl2 85.82(8) . . ?
C2 Re1 Cl3 87.19(19) . . ?
C2 Re1 Cl1 86.25(18) . . ?
C2 Re1 Cl2 93.07(19) . . ?
C2 Re1 C1 173.9(2) . . ?
C1 Re1 Cl3 89.59(19) . . ?
C1 Re1 Cl1 88.37(17) . . ?
C1 Re1 Cl2 89.32(19) . . ?
N10 Re1 Cl3 95.4(2) . . ?
N10 Re1 Cl1 179.0(2) . . ?
N10 Re1 Cl2 93.5(2) . . ?
N10 Re1 C2 93.1(2) . . ?
N10 Re1 C1 92.4(2) . . ?
C4 N4 C134 177.2(6) . . ?
N4 C4 Re2 179.5(7) . . ?
C134 C139 C155 122.0(5) . . ?
C138 C139 C134 117.2(5) . . ?
C138 C139 C155 120.9(5) . . ?
N4 C134 C139 118.3(5) . . ?
N4 C134 C135 118.0(5) . . ?
C139 C134 C135 123.7(5) . . ?
C134 C135 C140 122.5(5) . . ?
C136 C135 C134 116.0(6) . . ?
C136 C135 C140 121.5(5) . . ?
C2 N2 C53 178.9(6) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.0(5) . . ?
C1 N1 C17 178.4(7) . . ?
N2 C2 Re1 177.3(6) . . ?
C57 C58 C53 116.2(5) . . ?
C57 C58 C75 122.0(5) . . ?
C53 C58 C75 121.8(5) . . ?
C58 C53 N2 117.4(5) . . ?
C54 C53 N2 118.3(5) . . ?
C54 C53 C58 124.3(5) . . ?
C75 C76 C77 117.9(7) . . ?
C75 C76 C82 121.5(6) . . ?
C77 C76 C82 120.6(7) . . ?
N1 C1 Re1 175.3(6) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.4(5) . . ?
C55 C56 H56 119.8 . . ?
C17 C22 C38 120.3(5) . . ?
C21 C22 C17 115.8(6) . . ?
C21 C22 C38 123.8(6) . . ?
C38 C43 C50 123.4(5) . . ?
C42 C43 C38 117.2(6) . . ?
C42 C43 C50 119.3(6) . . ?
C76 C75 C58 120.6(6) . . ?
C76 C75 C80 119.9(6) . . ?
C80 C75 C58 119.5(6) . . ?
C22 C17 N1 117.5(5) . . ?
C18 C17 N1 117.7(5) . . ?
C18 C17 C22 124.8(5) . . ?
C43 C38 C22 118.9(6) . . ?
C39 C38 C22 120.4(6) . . ?
C39 C38 C43 120.6(6) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 C43 122.2(6) . . ?
C41 C42 H42 118.9 . . ?
C75 C80 C88 121.5(6) . . ?
C79 C80 C75 119.0(7) . . ?
C79 C80 C88 119.6(7) . . ?
C56 C55 H55 119.1 . . ?
C56 C55 C54 121.8(6) . . ?
C54 C55 H55 119.1 . . ?
C53 C54 C55 116.3(5) . . ?
C53 C54 C59 122.9(5) . . ?
C55 C54 C59 120.7(5) . . ?
C80 C79 H79 118.8 . . ?
C80 C79 C78 122.5(8) . . ?
C78 C79 H79 118.8 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C76 C77 H77 118.7 . . ?
C78 C77 C76 122.6(8) . . ?
C78 C77 H77 118.7 . . ?
C43 C50 H50 107.5 . . ?
C51 C50 C43 113.0(6) . . ?
C51 C50 H50 107.5 . . ?
C52 C50 C43 111.0(6) . . ?
C52 C50 C51 110.0(6) . . ?
C52 C50 H50 107.5 . . ?
C91 N20 Re2 178.7(5) . . ?
C138 C137 H137 119.6 . . ?
C136 C137 H137 119.6 . . ?
C136 C137 C138 120.9(6) . . ?
C3 N3 C97 174.0(6) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C11 N10 Re1 177.1(5) . . ?
C17 C18 C23 121.6(5) . . ?
C19 C18 C17 116.1(6) . . ?
C19 C18 C23 122.3(5) . . ?
C160 C155 C139 120.9(5) . . ?
C160 C155 C156 119.0(6) . . ?
C156 C155 C139 120.1(5) . . ?
C155 C160 C159 119.7(6) . . ?
C155 C160 C167 120.6(6) . . ?
C159 C160 C167 119.7(6) . . ?
C59 C60 C65 122.1(5) . . ?
C61 C60 C59 118.2(6) . . ?
C61 C60 C65 119.6(6) . . ?
N20 C91 C96 120.1(7) . . ?
C92 C91 N20 122.2(7) . . ?
C92 C91 C96 117.6(8) . . ?
C139 C138 C137 120.2(6) . . ?
C139 C138 H138 119.9 . . ?
C137 C138 H138 119.9 . . ?
C155 C156 C161 119.9(6) . . ?
C157 C156 C155 119.4(6) . . ?
C157 C156 C161 120.7(6) . . ?
C97 C98 C103 119.5(6) . . ?
C99 C98 C97 117.3(6) . . ?
C99 C98 C103 123.1(6) . . ?
C60 C59 C54 119.5(5) . . ?
C64 C59 C54 119.5(6) . . ?
C64 C59 C60 120.9(5) . . ?
C156 C157 H157 118.9 . . ?
C156 C157 C158 122.1(6) . . ?
C158 C157 H157 118.9 . . ?
N3 C3 Re2 175.4(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.4(7) . . ?
C20 C21 H21 119.3 . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.4(6) . . ?
C62 C61 H61 119.3 . . ?
C24 C23 C18 120.2(7) . . ?
C24 C23 C28 121.5(7) . . ?
C28 C23 C18 118.3(6) . . ?
C142 C141 C140 118.2(7) . . ?
C142 C141 C146 120.5(6) . . ?
C140 C141 C146 121.2(6) . . ?
C23 C24 C29 121.9(7) . . ?
C23 C24 C25 118.9(8) . . ?
C25 C24 C29 119.2(7) . . ?
C141 C142 H142 118.5 . . ?
C143 C142 C141 123.0(7) . . ?
C143 C142 H142 118.5 . . ?
C141 C140 C135 120.5(6) . . ?
C141 C140 C145 119.8(6) . . ?
C145 C140 C135 119.6(6) . . ?
C157 C158 C164 121.6(7) . . ?
C159 C158 C157 118.1(7) . . ?
C159 C158 C164 120.3(7) . . ?
C24 C29 H29 105.8 . . ?
C31 C29 C24 113.7(8) . . ?
C31 C29 H29 105.8 . . ?
C30 C29 C24 112.6(6) . . ?
C30 C29 H29 105.8 . . ?
C30 C29 C31 112.4(9) . . ?
N3 C97 C98 118.4(6) . . ?
N3 C97 C102 118.9(6) . . ?
C98 C97 C102 122.7(6) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20 119.3 . . ?
C59 C64 C63 119.5(6) . . ?
C59 C64 C71 122.8(6) . . ?
C63 C64 C71 117.8(6) . . ?
C145 C144 H144 117.9 . . ?
C143 C144 H144 117.9 . . ?
C143 C144 C145 124.2(8) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 C64 121.1(6) . . ?
C62 C63 H63 119.5 . . ?
C61 C62 C68 119.5(6) . . ?
C63 C62 C61 118.8(6) . . ?
C63 C62 C68 121.6(6) . . ?
C16 C11 N10 119.6(7) . . ?
C16 C11 C12 121.1(7) . . ?
C12 C11 N10 119.3(7) . . ?
C160 C159 H159 119.2 . . ?
C158 C159 C160 121.6(6) . . ?
C158 C159 H159 119.2 . . ?
C108 C103 C98 119.7(9) . . ?
C104 C103 C98 118.3(8) . . ?
C104 C103 C108 122.0(8) . . ?
C11 C16 H16 120.1 . . ?
C11 C16 C14 119.8(9) . . ?
C14 C16 H16 120.1 . . ?
C140 C145 C152 122.2(7) . . ?
C144 C145 C140 117.9(7) . . ?
C144 C145 C152 119.9(7) . . ?
C38 C39 C44 119.9(6) . . ?
C40 C39 C38 119.2(6) . . ?
C40 C39 C44 120.9(6) . . ?
C23 C28 C35 121.6(7) . . ?
C27 C28 C23 116.6(7) . . ?
C27 C28 C35 121.7(7) . . ?
C60 C65 H65 107.5 . . ?
C60 C65 C66 111.2(6) . . ?
C67 C65 C60 113.2(6) . . ?
C67 C65 H65 107.5 . . ?
C67 C65 C66 109.8(9) . . ?
C66 C65 H65 107.5 . . ?
C141 C146 H146 107.7 . . ?
C147 C146 C141 111.8(7) . . ?
C147 C146 H146 107.7 . . ?
C148 C146 C141 110.3(7) . . ?
C148 C146 H146 107.7 . . ?
C148 C146 C147 111.5(6) . . ?
C79 C78 C85 113(2) . . ?
C79 C78 C85A 125.6(17) . . ?
C77 C78 C79 118.1(7) . . ?
C77 C78 C85 128(2) . . ?
C77 C78 C85A 116.0(17) . . ?
C146 C147 H14A 109.5 . . ?
C146 C147 H14B 109.5 . . ?
C146 C147 H14C 109.5 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C91 C92 H92 118.5 . . ?
C91 C92 C93 123.0(9) . . ?
C93 C92 H92 118.5 . . ?
C103 C108 C116 119.6(9) . . ?
C107 C108 C103 117.5(11) . . ?
C107 C108 C116 122.9(11) . . ?
C98 C99 H99 119.5 . . ?
C100 C99 C98 121.0(7) . . ?
C100 C99 H99 119.5 . . ?
C142 C143 C149 118.6(8) . . ?
C144 C143 C142 116.8(7) . . ?
C144 C143 C149 124.6(8) . . ?
C39 C44 H44 107.1 . . ?
C45 C44 C39 112.7(7) . . ?
C45 C44 H44 107.1 . . ?
C45 C44 C46 113.3(9) . . ?
C46 C44 C39 109.1(8) . . ?
C46 C44 H44 107.1 . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.1(9) . . ?
C26 C25 H25 119.0 . . ?
C124 C119 C102 118.4(8) . . ?
C124 C119 C120 120.3(8) . . ?
C120 C119 C102 121.3(8) . . ?
C119 C124 C131 122.5(8) . . ?
C119 C124 C123 118.2(10) . . ?
C123 C124 C131 119.3(10) . . ?
C28 C27 H27 118.5 . . ?
C28 C27 C26 123.0(9) . . ?
C26 C27 H27 118.5 . . ?
C80 C88 H88 107.1 . . ?
C80 C88 C90 112.7(7) . . ?
C80 C88 C89 111.2(7) . . ?
C90 C88 H88 107.1 . . ?
C90 C88 C89 111.2(6) . . ?
C89 C88 H88 107.1 . . ?
C145 C152 H152 107.7 . . ?
C145 C152 C153 110.8(9) . . ?
C153 C152 H152 107.7 . . ?
C154 C152 C145 112.5(8) . . ?
C154 C152 H152 107.7 . . ?
C154 C152 C153 110.2(8) . . ?
C64 C71 H71 107.2 . . ?
C74 C71 C64 110.2(7) . . ?
C74 C71 H71 107.2 . . ?
C73 C71 C64 112.8(7) . . ?
C73 C71 H71 107.2 . . ?
C73 C71 C74 111.9(8) . . ?
C97 C102 C119 121.5(6) . . ?
C101 C102 C97 117.1(7) . . ?
C101 C102 C119 121.4(6) . . ?
C42 C41 C40 118.5(6) . . ?
C42 C41 C47 120.2(7) . . ?
C40 C41 C47 121.2(7) . . ?
C99 C100 H100 119.2 . . ?
C99 C100 C101 121.6(7) . . ?
C101 C100 H100 119.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(9) . . ?
C13 C12 H12 120.6 . . ?
C25 C26 C27 117.9(9) . . ?
C25 C26 C9 126.1(14) . . ?
C25 C26 C9A 114.8(14) . . ?
C27 C26 C9 115.9(14) . . ?
C27 C26 C9A 126.8(15) . . ?
C39 C40 C41 122.1(7) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C103 C104 C109 123.0(9) . . ?
C103 C104 C105 117.7(10) . . ?
C105 C104 C109 119.3(11) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 C102 120.3(7) . . ?
C100 C101 H101 119.8 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C108 C107 H107 119.0 . . ?
C106 C107 C108 121.9(11) . . ?
C106 C107 H107 119.0 . . ?
C91 C96 H96 119.5 . . ?
C95 C96 C91 121.1(9) . . ?
C95 C96 H96 119.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C146 C148 H14D 109.5 . . ?
C146 C148 H14E 109.5 . . ?
C146 C148 H14F 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
C124 C131 H131 107.5 . . ?
C124 C131 C133 114.4(8) . . ?
C132 C131 C124 110.0(8) . . ?
C132 C131 H131 107.5 . . ?
C132 C131 C133 109.5(8) . . ?
C133 C131 H131 107.5 . . ?
C135 C136 H136 119.0 . . ?
C137 C136 C135 122.1(6) . . ?
C137 C136 H136 119.0 . . ?
C28 C35 H35 106.8 . . ?
C28 C35 C37 114.5(7) . . ?
C28 C35 C36 109.2(6) . . ?
C37 C35 H35 106.8 . . ?
C37 C35 C36 112.2(8) . . ?
C36 C35 H35 106.8 . . ?
C160 C167 H167 107.9 . . ?
C168 C167 C160 111.7(7) . . ?
C168 C167 H167 107.9 . . ?
C169 C167 C160 110.7(6) . . ?
C169 C167 H167 107.9 . . ?
C169 C167 C168 110.5(7) . . ?
C76 C82 H82 107.6 . . ?
C83 C82 C76 111.2(7) . . ?
C83 C82 H82 107.6 . . ?
C84 C82 C76 111.2(7) . . ?
C84 C82 H82 107.6 . . ?
C84 C82 C83 111.3(8) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C156 C161 H161 107.9 . . ?
C163 C161 C156 112.1(6) . . ?
C163 C161 H161 107.9 . . ?
C162 C161 C156 110.6(7) . . ?
C162 C161 H161 107.9 . . ?
C162 C161 C163 110.5(6) . . ?
C62 C68 H68 107.2 . . ?
C69 C68 C62 110.9(7) . . ?
C69 C68 H68 107.2 . . ?
C70 C68 C62 114.7(7) . . ?
C70 C68 H68 107.2 . . ?
C70 C68 C69 109.2(9) . . ?
C158 C164 H164 107.2 . . ?
C158 C164 C165 109.6(8) . . ?
C72 C164 C158 112.9(8) . . ?
C72 C164 H164 107.2 . . ?
C72 C164 C165 112.5(8) . . ?
C165 C164 H164 107.2 . . ?
C104 C109 H109 105.8 . . ?
C111 C109 C104 113.6(9) . . ?
C111 C109 H109 105.8 . . ?
C111 C109 C110 112.7(11) . . ?
C110 C109 C104 112.3(10) . . ?
C110 C109 H109 105.8 . . ?
C143 C149 H149 107.8 . . ?
C151 C149 C143 110.8(8) . . ?
C151 C149 H149 107.8 . . ?
C150 C149 C143 113.6(9) . . ?
C150 C149 H149 107.8 . . ?
C150 C149 C151 108.9(11) . . ?
C164 C72 H72A 109.5 . . ?
C164 C72 H72B 109.5 . . ?
C164 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C112 C6 H6A 109.5 . . ?
C112 C6 H6B 109.5 . . ?
C112 C6 H6C 109.5 . . ?
C96 C95 H95 120.5 . . ?
C94 C95 C96 119.0(10) . . ?
C94 C95 H95 120.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C95 C94 F2 119.9(11) . . ?
C95 C94 C93 124.3(10) . . ?
C93 C94 F2 115.6(11) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C161 C163 H16A 109.5 . . ?
C161 C163 H16B 109.5 . . ?
C161 C163 H16C 109.5 . . ?
H16A C163 H16B 109.5 . . ?
H16A C163 H16C 109.5 . . ?
H16B C163 H16C 109.5 . . ?
C152 C153 H15A 109.5 . . ?
C152 C153 H15B 109.5 . . ?
C152 C153 H15C 109.5 . . ?
H15A C153 H15B 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
C120 C121 H121 117.6 . . ?
C122 C121 H121 117.6 . . ?
C122 C121 C120 124.8(12) . . ?
C41 C47 H47 107.7 . . ?
C48 C47 C41 113.3(9) . . ?
C48 C47 H47 107.7 . . ?
C49 C47 C41 111.3(10) . . ?
C49 C47 H47 107.7 . . ?
C49 C47 C48 108.9(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C167 C168 H16D 109.5 . . ?
C167 C168 H16E 109.5 . . ?
C167 C168 H16F 109.5 . . ?
H16D C168 H16E 109.5 . . ?
H16D C168 H16F 109.5 . . ?
H16E C168 H16F 109.5 . . ?
C119 C120 C125 121.1(9) . . ?
C121 C120 C119 116.3(11) . . ?
C121 C120 C125 122.7(11) . . ?
C152 C154 H15D 109.5 . . ?
C152 C154 H15E 109.5 . . ?
C152 C154 H15F 109.5 . . ?
H15D C154 H15E 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C121 C122 C128 135.9(13) . . ?
C121 C122 C5 98.1(12) . . ?
C123 C122 C121 116.9(11) . . ?
C123 C122 C128 107.1(12) . . ?
C123 C122 C5 144.5(13) . . ?
C92 C93 H93 122.6 . . ?
C94 C93 C92 114.8(9) . . ?
C94 C93 H93 122.6 . . ?
C164 C165 H16G 109.5 . . ?
C164 C165 H16H 109.5 . . ?
C164 C165 H16I 109.5 . . ?
H16G C165 H16H 109.5 . . ?
H16G C165 H16I 109.5 . . ?
H16H C165 H16I 109.5 . . ?
C124 C123 H123 118.3 . . ?
C122 C123 C124 123.4(12) . . ?
C122 C123 H123 118.3 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C167 C169 H16J 109.5 . . ?
C167 C169 H16K 109.5 . . ?
C167 C169 H16L 109.5 . . ?
H16J C169 H16K 109.5 . . ?
H16J C169 H16L 109.5 . . ?
H16K C169 H16L 109.5 . . ?
C161 C162 H16M 109.5 . . ?
C161 C162 H16N 109.5 . . ?
C161 C162 H16O 109.5 . . ?
H16M C162 H16N 109.5 . . ?
H16M C162 H16O 109.5 . . ?
H16N C162 H16O 109.5 . . ?
C104 C105 H105 119.7 . . ?
C106 C105 C104 120.7(12) . . ?
C106 C105 H105 119.7 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C16 C14 H14 121.4 . . ?
C32 C14 C16 117.3(9) . . ?
C32 C14 H14 121.4 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C128 C129 H12A 109.5 . . ?
C128 C129 H12B 109.5 . . ?
C128 C129 H12C 109.5 . . ?
C108 C116 H116 109.8 . . ?
C118 C116 C108 110.5(12) . . ?
C118 C116 H116 109.8 . . ?
C117 C116 C108 110.2(11) . . ?
C117 C116 H116 109.8 . . ?
C117 C116 C118 106.7(11) . . ?
C120 C125 H125 106.9 . . ?
C126 C125 C120 112.8(10) . . ?
C126 C125 H125 106.9 . . ?
C126 C125 C127 111.7(12) . . ?
C127 C125 C120 111.2(12) . . ?
C127 C125 H125 106.9 . . ?
C107 C106 C105 120.1(10) . . ?
C107 C106 C112 107.2(12) . . ?
C107 C106 C1D 139.0(12) . . ?
C105 C106 C112 132.6(14) . . ?
C105 C106 C1D 100.8(12) . . ?
C6 C112 C106 105.5(14) . . ?
C6 C112 H112 112.2 . . ?
C6 C112 C166 111(2) . . ?
C106 C112 H112 112.2 . . ?
C166 C112 C106 103.6(13) . . ?
C166 C112 H112 112.2 . . ?
C109 C111 H11A 109.5 . . ?
C109 C111 H11B 109.5 . . ?
C109 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C122 C128 H128 113.4 . . ?
C130 C128 C122 104.2(13) . . ?
C130 C128 H128 113.4 . . ?
C129 C128 C122 104.1(14) . . ?
C129 C128 C130 107.6(17) . . ?
C129 C128 H128 113.4 . . ?
C12 C13 H13 120.1 . . ?
C32 C13 C12 119.7(10) . . ?
C32 C13 H13 120.1 . . ?
C116 C118 H11D 109.5 . . ?
C116 C118 H11E 109.5 . . ?
C116 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C112 C166 H16P 109.5 . . ?
C112 C166 H16Q 109.5 . . ?
C112 C166 H16R 109.5 . . ?
H16P C166 H16Q 109.5 . . ?
H16P C166 H16R 109.5 . . ?
H16Q C166 H16R 109.5 . . ?
C109 C110 H11G 109.5 . . ?
C109 C110 H11H 109.5 . . ?
C109 C110 H11I 109.5 . . ?
H11G C110 H11H 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
C125 C126 H12D 109.5 . . ?
C125 C126 H12E 109.5 . . ?
C125 C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C116 C117 H11J 109.5 . . ?
C116 C117 H11K 109.5 . . ?
C116 C117 H11L 109.5 . . ?
H11J C117 H11K 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C125 C127 H12G 109.5 . . ?
C125 C127 H12H 109.5 . . ?
C125 C127 H12I 109.5 . . ?
H12G C127 H12H 109.5 . . ?
H12G C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
C131 C133 H13H 109.5 . . ?
C131 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C149 C151 H15G 109.5 . . ?
C149 C151 H15H 109.5 . . ?
C149 C151 H15I 109.5 . . ?
H15G C151 H15H 109.5 . . ?
H15G C151 H15I 109.5 . . ?
H15H C151 H15I 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C149 C150 H15J 109.5 . . ?
C149 C150 H15K 109.5 . . ?
C149 C150 H15L 109.5 . . ?
H15J C150 H15K 109.5 . . ?
H15J C150 H15L 109.5 . . ?
H15K C150 H15L 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C78 C85 H85 106.0 . . ?
C86 C85 C78 111(2) . . ?
C86 C85 H85 106.0 . . ?
C87 C85 C78 108(2) . . ?
C87 C85 C86 119(3) . . ?
C87 C85 H85 106.0 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C1D C114 H11M 109.5 . . ?
C1D C114 H11N 109.5 . . ?
C1D C114 H11O 109.5 . . ?
C106 C1D H1D 111.8 . . ?
C114 C1D C106 108.1(17) . . ?
C114 C1D H1D 111.8 . . ?
C114 C1D C1E 111.7(19) . . ?
C1E C1D C106 101.2(14) . . ?
C1E C1D H1D 111.8 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C122 C5 H5 114.8 . . ?
C7 C5 C122 105.0(15) . . ?
C7 C5 H5 114.8 . . ?
C7 C5 C8 108(2) . . ?
C8 C5 C122 98.0(13) . . ?
C8 C5 H5 114.8 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C85A C87A H87D 109.5 . . ?
C85A C87A H87E 109.5 . . ?
C85A C87A H87F 109.5 . . ?
C78 C85A H85A 103.0 . . ?
C87A C85A C78 113.1(17) . . ?
C87A C85A H85A 103.0 . . ?
C87A C85A C86A 116(3) . . ?
C86A C85A C78 116.1(15) . . ?
C86A C85A H85A 103.0 . . ?
C85A C86A H86D 109.5 . . ?
C85A C86A H86E 109.5 . . ?
C85A C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C26 C9 H9 106.4 . . ?
C15 C9 C26 113.6(16) . . ?
C15 C9 H9 106.4 . . ?
C10 C9 C26 110.8(17) . . ?
C10 C9 H9 106.4 . . ?
C10 C9 C15 113(2) . . ?
C9 C15 H15M 109.5 . . ?
C9 C15 H15N 109.5 . . ?
C9 C15 H15O 109.5 . . ?
H15M C15 H15N 109.5 . . ?
H15M C15 H15O 109.5 . . ?
H15N C15 H15O 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C26 C9A H9A 104.4 . . ?
C15A C9A C26 111.4(18) . . ?
C15A C9A H9A 104.4 . . ?
C10A C9A C26 112.8(16) . . ?
C10A C9A H9A 104.4 . . ?
C10A C9A C15A 118(2) . . ?
C9A C15A H15P 109.5 . . ?
C9A C15A H15Q 109.5 . . ?
C9A C15A H15R 109.5 . . ?
H15P C15A H15Q 109.5 . . ?
H15P C15A H15R 109.5 . . ?
H15Q C15A H15R 109.5 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
F1 C32 C14 115.5(10) . . ?
C13 C32 F1 121.2(11) . . ?
C13 C32 C14 123.3(9) . . ?
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
Re2 Cl6 2.4016(16) . ?
Re2 Cl5 2.4003(17) . ?
Re2 C4 2.076(6) . ?
Re2 Cl4 2.3609(19) . ?
Re2 N20 1.711(5) . ?
Re2 C3 2.090(6) . ?
Re1 Cl3 2.3971(19) . ?
Re1 Cl1 2.3628(17) . ?
Re1 Cl2 2.417(2) . ?
Re1 C2 2.084(6) . ?
Re1 C1 2.093(6) . ?
Re1 N10 1.698(6) . ?
N4 C4 1.148(7) . ?
N4 C134 1.396(7) . ?
C139 C134 1.404(8) . ?
C139 C155 1.493(8) . ?
C139 C138 1.389(8) . ?
C134 C135 1.406(8) . ?
C135 C140 1.496(9) . ?
C135 C136 1.389(8) . ?
N2 C2 1.139(7) . ?
N2 C53 1.412(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(7) . ?
C57 C56 1.391(9) . ?
N1 C1 1.135(7) . ?
N1 C17 1.408(7) . ?
C58 C53 1.396(7) . ?
C58 C75 1.481(8) . ?
C53 C54 1.387(8) . ?
C76 C75 1.403(9) . ?
C76 C77 1.410(9) . ?
C76 C82 1.517(10) . ?
C56 H56 0.9500 . ?
C56 C55 1.357(8) . ?
C22 C17 1.408(8) . ?
C22 C38 1.490(8) . ?
C22 C21 1.395(8) . ?
C43 C38 1.403(8) . ?
C43 C42 1.402(8) . ?
C43 C50 1.525(9) . ?
C75 C80 1.411(8) . ?
C17 C18 1.397(8) . ?
C38 C39 1.397(9) . ?
C42 H42 0.9500 . ?
C42 C41 1.370(9) . ?
C80 C79 1.375(10) . ?
C80 C88 1.511(10) . ?
C55 H55 0.9500 . ?
C55 C54 1.398(8) . ?
C54 C59 1.499(7) . ?
C79 H79 0.9500 . ?
C79 C78 1.386(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.522(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.363(12) . ?
C50 H50 1.0000 . ?
C50 C52 1.515(10) . ?
N20 C91 1.376(8) . ?
C137 H137 0.9500 . ?
C137 C138 1.396(9) . ?
C137 C136 1.364(9) . ?
N3 C3 1.135(7) . ?
N3 C97 1.397(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.393(8) . ?
C19 C20 1.399(10) . ?
N10 C11 1.397(8) . ?
C18 C23 1.493(9) . ?
C155 C160 1.388(8) . ?
C155 C156 1.416(8) . ?
C160 C159 1.400(9) . ?
C160 C167 1.544(8) . ?
C60 C59 1.410(8) . ?
C60 C61 1.403(8) . ?
C60 C65 1.512(9) . ?
C91 C92 1.346(9) . ?
C91 C96 1.379(11) . ?
C138 H138 0.9500 . ?
C156 C157 1.380(9) . ?
C156 C161 1.532(9) . ?
C98 C97 1.399(9) . ?
C98 C103 1.516(10) . ?
C98 C99 1.382(9) . ?
C59 C64 1.388(9) . ?
C157 H157 0.9500 . ?
C157 C158 1.384(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.363(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.402(9) . ?
C23 C24 1.380(9) . ?
C23 C28 1.418(9) . ?
C141 C142 1.388(10) . ?
C141 C140 1.406(8) . ?
C141 C146 1.535(10) . ?
C24 C29 1.512(11) . ?
C24 C25 1.401(11) . ?
C142 H142 0.9500 . ?
C142 C143 1.381(11) . ?
C140 C145 1.405(9) . ?
C158 C159 1.379(10) . ?
C158 C164 1.528(10) . ?
C29 H29 1.0000 . ?
C29 C31 1.508(11) . ?
C29 C30 1.497(12) . ?
C97 C102 1.410(9) . ?
C20 H20 0.9500 . ?
C64 C63 1.401(8) . ?
C64 C71 1.531(10) . ?
C144 H144 0.9500 . ?
C144 C145 1.380(10) . ?
C144 C143 1.359(10) . ?
C63 H63 0.9500 . ?
C63 C62 1.388(9) . ?
C62 C68 1.535(9) . ?
C11 C16 1.364(10) . ?
C11 C12 1.377(11) . ?
C159 H159 0.9500 . ?
C103 C108 1.404(12) . ?
C103 C104 1.373(12) . ?
C16 H16 0.9500 . ?
C16 C14 1.386(11) . ?
C145 C152 1.525(10) . ?
C39 C44 1.522(9) . ?
C39 C40 1.358(9) . ?
C28 C27 1.392(11) . ?
C28 C35 1.503(10) . ?
C65 H65 1.0000 . ?
C65 C67 1.503(10) . ?
C65 C66 1.513(12) . ?
C146 H146 1.0000 . ?
C146 C147 1.519(11) . ?
C146 C148 1.517(11) . ?
C78 C85 1.543(18) . ?
C78 C85A 1.535(14) . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C92 H92 0.9500 . ?
C92 C93 1.419(13) . ?
C108 C107 1.378(13) . ?
C108 C116 1.559(17) . ?
C99 H99 0.9500 . ?
C99 C100 1.365(10) . ?
C143 C149 1.546(11) . ?
C44 H44 1.0000 . ?
C44 C45 1.503(13) . ?
C44 C46 1.513(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(12) . ?
C119 C124 1.387(12) . ?
C119 C102 1.501(10) . ?
C119 C120 1.406(12) . ?
C124 C131 1.515(13) . ?
C124 C123 1.406(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.402(13) . ?
C88 H88 1.0000 . ?
C88 C90 1.520(10) . ?
C88 C89 1.548(11) . ?
C152 H152 1.0000 . ?
C152 C153 1.546(13) . ?
C152 C154 1.514(14) . ?
C71 H71 1.0000 . ?
C71 C74 1.531(13) . ?
C71 C73 1.507(12) . ?
C102 C101 1.391(9) . ?
C41 C40 1.380(9) . ?
C41 C47 1.538(10) . ?
C100 H100 0.9500 . ?
C100 C101 1.377(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.369(12) . ?
C26 C9 1.534(16) . ?
C26 C9A 1.524(17) . ?
C40 H40 0.9500 . ?
C104 C109 1.517(14) . ?
C104 C105 1.398(11) . ?
C101 H101 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C107 H107 0.9500 . ?
C107 C106 1.344(17) . ?
C96 H96 0.9500 . ?
C96 C95 1.359(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C131 H131 1.0000 . ?
C131 C132 1.511(12) . ?
C131 C133 1.557(13) . ?
C136 H136 0.9500 . ?
C35 H35 1.0000 . ?
C35 C37 1.518(10) . ?
C35 C36 1.536(11) . ?
C167 H167 1.0000 . ?
C167 C168 1.512(11) . ?
C167 C169 1.494(11) . ?
F1 C32 1.359(9) . ?
F2 C94 1.356(10) . ?
C82 H82 1.0000 . ?
C82 C83 1.512(11) . ?
C82 C84 1.511(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C161 H161 1.0000 . ?
C161 C163 1.526(9) . ?
C161 C162 1.508(11) . ?
C68 H68 1.0000 . ?
C68 C69 1.509(13) . ?
C68 C70 1.484(12) . ?
C164 H164 1.0000 . ?
C164 C72 1.504(12) . ?
C164 C165 1.547(14) . ?
C109 H109 1.0000 . ?
C109 C111 1.503(15) . ?
C109 C110 1.513(15) . ?
C149 H149 1.0000 . ?
C149 C151 1.523(14) . ?
C149 C150 1.517(15) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C112 1.498(18) . ?
C95 H95 0.9500 . ?
C95 C94 1.340(15) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C94 C93 1.347(15) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C163 H16A 0.9800 . ?
C163 H16B 0.9800 . ?
C163 H16C 0.9800 . ?
C153 H15A 0.9800 . ?
C153 H15B 0.9800 . ?
C153 H15C 0.9800 . ?
C121 H121 0.9500 . ?
C121 C120 1.398(13) . ?
C121 C122 1.357(16) . ?
C47 H47 1.0000 . ?
C47 C48 1.485(16) . ?
C47 C49 1.435(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C168 H16D 0.9800 . ?
C168 H16E 0.9800 . ?
C168 H16F 0.9800 . ?
C120 C125 1.538(15) . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C122 C123 1.335(16) . ?
C122 C128 1.605(16) . ?
C122 C5 1.594(16) . ?
C93 H93 0.9500 . ?
C165 H16G 0.9800 . ?
C165 H16H 0.9800 . ?
C165 H16I 0.9800 . ?
C123 H123 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C169 H16J 0.9800 . ?
C169 H16K 0.9800 . ?
C169 H16L 0.9800 . ?
C162 H16M 0.9800 . ?
C162 H16N 0.9800 . ?
C162 H16O 0.9800 . ?
C105 H105 0.9500 . ?
C105 C106 1.381(15) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C85 1.47(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C32 1.373(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C130 C128 1.535(18) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C129 C128 1.53(2) . ?
C116 H116 1.0000 . ?
C116 C118 1.520(15) . ?
C116 C117 1.495(16) . ?
C125 H125 1.0000 . ?
C125 C126 1.478(16) . ?
C125 C127 1.528(17) . ?
C106 C112 1.601(16) . ?
C106 C1D 1.627(18) . ?
C112 H112 1.0000 . ?
C112 C166 1.573(18) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C128 H128 1.0000 . ?
C13 H13 0.9500 . ?
C13 C32 1.330(14) . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C166 H16P 0.9800 . ?
C166 H16Q 0.9800 . ?
C166 H16R 0.9800 . ?
C110 H11G 0.9800 . ?
C110 H11H 0.9800 . ?
C110 H11I 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C127 H12G 0.9800 . ?
C127 H12H 0.9800 . ?
C127 H12I 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C151 H15G 0.9800 . ?
C151 H15H 0.9800 . ?
C151 H15I 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C150 H15J 0.9800 . ?
C150 H15K 0.9800 . ?
C150 H15L 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C85 H85 1.0000 . ?
C85 C87 1.45(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C114 C1D 1.484(19) . ?
C1D H1D 1.0000 . ?
C1D C1E 1.570(18) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C5 H5 1.0000 . ?
C5 C7 1.54(2) . ?
C5 C8 1.555(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C87A C85A 1.45(2) . ?
C85A H85A 1.0000 . ?
C85A C86A 1.45(2) . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C9 H9 1.0000 . ?
C9 C15 1.48(2) . ?
C9 C10 1.46(2) . ?
C15 H15M 0.9800 . ?
C15 H15N 0.9800 . ?
C15 H15O 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9A H9A 1.0000 . ?
C9A C15A 1.47(2) . ?
C9A C10A 1.45(2) . ?
C15A H15P 0.9800 . ?
C15A H15Q 0.9800 . ?
C15A H15R 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
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
N4 C134 C135 C140 0.7(8) . . . . ?
N4 C134 C135 C136 179.7(5) . . . . ?
C139 C134 C135 C140 179.6(5) . . . . ?
C139 C134 C135 C136 -1.4(8) . . . . ?
C139 C155 C160 C159 177.2(6) . . . . ?
C139 C155 C160 C167 -3.5(9) . . . . ?
C139 C155 C156 C157 -177.4(6) . . . . ?
C139 C155 C156 C161 1.2(9) . . . . ?
C134 C139 C155 C160 98.8(7) . . . . ?
C134 C139 C155 C156 -81.7(7) . . . . ?
C134 C139 C138 C137 1.1(8) . . . . ?
C134 C135 C140 C141 88.6(7) . . . . ?
C134 C135 C140 C145 -95.8(7) . . . . ?
C134 C135 C136 C137 1.4(9) . . . . ?
C135 C140 C145 C144 -171.9(7) . . . . ?
C135 C140 C145 C152 9.6(11) . . . . ?
N2 C53 C54 C55 179.5(6) . . . . ?
N2 C53 C54 C59 -3.5(9) . . . . ?
C57 C58 C53 N2 179.8(5) . . . . ?
C57 C58 C53 C54 -1.5(9) . . . . ?
C57 C58 C75 C76 -83.6(8) . . . . ?
C57 C58 C75 C80 96.3(7) . . . . ?
C57 C56 C55 C54 1.4(12) . . . . ?
N1 C17 C18 C19 177.2(6) . . . . ?
N1 C17 C18 C23 -2.4(9) . . . . ?
C58 C57 C56 C55 -2.1(11) . . . . ?
C58 C53 C54 C55 0.8(10) . . . . ?
C58 C53 C54 C59 177.7(6) . . . . ?
C58 C75 C80 C79 178.8(5) . . . . ?
C58 C75 C80 C88 0.3(9) . . . . ?
C53 C58 C75 C76 96.3(7) . . . . ?
C53 C58 C75 C80 -83.8(7) . . . . ?
C53 C54 C59 C60 83.9(8) . . . . ?
C53 C54 C59 C64 -99.1(8) . . . . ?
C76 C75 C80 C79 -1.4(9) . . . . ?
C76 C75 C80 C88 -179.8(6) . . . . ?
C76 C77 C78 C79 -0.5(12) . . . . ?
C76 C77 C78 C85 -175.3(13) . . . . ?
C76 C77 C78 C85A 174.5(9) . . . . ?
C56 C57 C58 C53 2.1(9) . . . . ?
C56 C57 C58 C75 -178.0(6) . . . . ?
C56 C55 C54 C53 -0.7(11) . . . . ?
C56 C55 C54 C59 -177.8(7) . . . . ?
C22 C17 C18 C19 -1.5(10) . . . . ?
C22 C17 C18 C23 178.9(6) . . . . ?
C22 C38 C39 C44 -4.8(10) . . . . ?
C22 C38 C39 C40 174.3(7) . . . . ?
C22 C21 C20 C19 0.7(12) . . . . ?
C43 C38 C39 C44 179.1(7) . . . . ?
C43 C38 C39 C40 -1.8(10) . . . . ?
C43 C42 C41 C40 -0.3(12) . . . . ?
C43 C42 C41 C47 176.9(8) . . . . ?
C75 C58 C53 N2 -0.1(8) . . . . ?
C75 C58 C53 C54 178.7(6) . . . . ?
C75 C76 C77 C78 -0.2(11) . . . . ?
C75 C76 C82 C83 120.3(8) . . . . ?
C75 C76 C82 C84 -115.0(9) . . . . ?
C75 C80 C79 C78 0.7(11) . . . . ?
C75 C80 C88 C90 120.8(7) . . . . ?
C75 C80 C88 C89 -113.5(7) . . . . ?
C17 C22 C38 C43 85.3(8) . . . . ?
C17 C22 C38 C39 -90.9(8) . . . . ?
C17 C22 C21 C20 -0.1(11) . . . . ?
C17 C18 C23 C24 102.0(7) . . . . ?
C17 C18 C23 C28 -77.3(8) . . . . ?
C38 C22 C17 N1 -0.7(9) . . . . ?
C38 C22 C17 C18 178.0(6) . . . . ?
C38 C22 C21 C20 -177.5(7) . . . . ?
C38 C43 C42 C41 -1.8(11) . . . . ?
C38 C43 C50 C51 -112.7(7) . . . . ?
C38 C43 C50 C52 123.1(7) . . . . ?
C38 C39 C44 C45 125.4(9) . . . . ?
C38 C39 C44 C46 -107.9(9) . . . . ?
C38 C39 C40 C41 -0.4(12) . . . . ?
C42 C43 C38 C22 -173.3(6) . . . . ?
C42 C43 C38 C39 2.8(10) . . . . ?
C42 C43 C50 C51 65.7(9) . . . . ?
C42 C43 C50 C52 -58.4(8) . . . . ?
C42 C41 C40 C39 1.4(13) . . . . ?
C42 C41 C47 C48 -58.4(14) . . . . ?
C42 C41 C47 C49 64.7(14) . . . . ?
C80 C79 C78 C77 0.2(12) . . . . ?
C80 C79 C78 C85 175.8(11) . . . . ?
C80 C79 C78 C85A -174.3(11) . . . . ?
C55 C54 C59 C60 -99.3(8) . . . . ?
C55 C54 C59 C64 77.7(9) . . . . ?
C54 C59 C64 C63 -173.3(6) . . . . ?
C54 C59 C64 C71 7.9(10) . . . . ?
C79 C80 C88 C90 -57.7(9) . . . . ?
C79 C80 C88 C89 68.0(9) . . . . ?
C79 C78 C85 C86 -117(4) . . . . ?
C79 C78 C85 C87 110(3) . . . . ?
C79 C78 C85A C87A 51(4) . . . . ?
C79 C78 C85A C86A -87(3) . . . . ?
C77 C76 C75 C58 -179.1(5) . . . . ?
C77 C76 C75 C80 1.1(9) . . . . ?
C77 C76 C82 C83 -60.1(10) . . . . ?
C77 C76 C82 C84 64.6(10) . . . . ?
C77 C78 C85 C86 58(4) . . . . ?
C77 C78 C85 C87 -74(3) . . . . ?
C77 C78 C85A C87A -124(3) . . . . ?
C77 C78 C85A C86A 98(4) . . . . ?
C50 C43 C38 C22 5.1(9) . . . . ?
C50 C43 C38 C39 -178.7(6) . . . . ?
C50 C43 C42 C41 179.7(7) . . . . ?
N20 C91 C92 C93 -178.3(9) . . . . ?
N20 C91 C96 C95 177.5(10) . . . . ?
N3 C97 C102 C119 -1.2(11) . . . . ?
N3 C97 C102 C101 179.6(7) . . . . ?
C19 C18 C23 C24 -77.5(9) . . . . ?
C19 C18 C23 C28 103.2(8) . . . . ?
N10 C11 C16 C14 -178.3(8) . . . . ?
N10 C11 C12 C13 176.4(10) . . . . ?
C18 C19 C20 C21 -1.7(12) . . . . ?
C18 C23 C24 C29 -0.5(9) . . . . ?
C18 C23 C24 C25 -179.2(6) . . . . ?
C18 C23 C28 C27 179.4(6) . . . . ?
C18 C23 C28 C35 -2.9(9) . . . . ?
C155 C139 C134 N4 -2.1(8) . . . . ?
C155 C139 C134 C135 179.0(5) . . . . ?
C155 C139 C138 C137 -177.8(5) . . . . ?
C155 C160 C159 C158 2.0(11) . . . . ?
C155 C160 C167 C168 129.9(8) . . . . ?
C155 C160 C167 C169 -106.4(8) . . . . ?
C155 C156 C157 C158 -1.5(11) . . . . ?
C155 C156 C161 C163 136.2(7) . . . . ?
C155 C156 C161 C162 -100.1(9) . . . . ?
C160 C155 C156 C157 2.1(9) . . . . ?
C160 C155 C156 C161 -179.4(6) . . . . ?
C60 C59 C64 C63 3.7(10) . . . . ?
C60 C59 C64 C71 -175.1(7) . . . . ?
C60 C61 C62 C63 2.2(10) . . . . ?
C60 C61 C62 C68 -173.8(7) . . . . ?
C91 C92 C93 C94 0.0(17) . . . . ?
C91 C96 C95 C94 1(2) . . . . ?
C138 C139 C134 N4 179.0(5) . . . . ?
C138 C139 C134 C135 0.1(8) . . . . ?
C138 C139 C155 C160 -82.4(7) . . . . ?
C138 C139 C155 C156 97.1(7) . . . . ?
C138 C137 C136 C135 -0.3(10) . . . . ?
C156 C155 C160 C159 -2.3(9) . . . . ?
C156 C155 C160 C167 177.0(6) . . . . ?
C156 C157 C158 C159 1.2(12) . . . . ?
C156 C157 C158 C164 -178.6(7) . . . . ?
C98 C97 C102 C119 177.1(7) . . . . ?
C98 C97 C102 C101 -2.1(11) . . . . ?
C98 C103 C108 C107 179.1(7) . . . . ?
C98 C103 C108 C116 -1.1(12) . . . . ?
C98 C103 C104 C109 1.2(12) . . . . ?
C98 C103 C104 C105 -177.7(6) . . . . ?
C98 C99 C100 C101 0.0(14) . . . . ?
C59 C60 C61 C62 0.9(10) . . . . ?
C59 C60 C65 C67 -128.5(8) . . . . ?
C59 C60 C65 C66 107.3(9) . . . . ?
C59 C64 C63 C62 -0.4(11) . . . . ?
C59 C64 C71 C74 108.2(8) . . . . ?
C59 C64 C71 C73 -125.9(8) . . . . ?
C157 C156 C161 C163 -45.2(10) . . . . ?
C157 C156 C161 C162 78.5(9) . . . . ?
C157 C158 C159 C160 -1.4(11) . . . . ?
C157 C158 C164 C72 52.9(12) . . . . ?
C157 C158 C164 C165 -73.3(11) . . . . ?
C21 C22 C17 N1 -178.2(6) . . . . ?
C21 C22 C17 C18 0.5(10) . . . . ?
C21 C22 C38 C43 -97.5(8) . . . . ?
C21 C22 C38 C39 86.3(9) . . . . ?
C61 C60 C59 C54 173.1(6) . . . . ?
C61 C60 C59 C64 -3.9(9) . . . . ?
C61 C60 C65 C67 54.2(10) . . . . ?
C61 C60 C65 C66 -70.0(10) . . . . ?
C61 C62 C68 C69 72.9(10) . . . . ?
C61 C62 C68 C70 -162.9(8) . . . . ?
C23 C24 C29 C31 142.0(8) . . . . ?
C23 C24 C29 C30 -88.7(10) . . . . ?
C23 C24 C25 C26 0.9(12) . . . . ?
C23 C28 C27 C26 -1.3(12) . . . . ?
C23 C28 C35 C37 148.6(7) . . . . ?
C23 C28 C35 C36 -84.6(9) . . . . ?
C141 C142 C143 C144 4.2(12) . . . . ?
C141 C142 C143 C149 -175.4(7) . . . . ?
C141 C140 C145 C144 3.7(10) . . . . ?
C141 C140 C145 C152 -174.8(7) . . . . ?
C24 C23 C28 C27 0.1(10) . . . . ?
C24 C23 C28 C35 177.8(6) . . . . ?
C24 C25 C26 C27 -2.0(14) . . . . ?
C24 C25 C26 C9 174.4(13) . . . . ?
C24 C25 C26 C9A -173.8(13) . . . . ?
C142 C141 C140 C135 174.1(6) . . . . ?
C142 C141 C140 C145 -1.5(10) . . . . ?
C142 C141 C146 C147 67.3(9) . . . . ?
C142 C141 C146 C148 -57.4(9) . . . . ?
C142 C143 C149 C151 68.1(12) . . . . ?
C142 C143 C149 C150 -168.9(10) . . . . ?
C140 C135 C136 C137 -179.5(6) . . . . ?
C140 C141 C142 C143 -2.6(11) . . . . ?
C140 C141 C146 C147 -110.7(7) . . . . ?
C140 C141 C146 C148 124.6(8) . . . . ?
C140 C145 C152 C153 -125.3(8) . . . . ?
C140 C145 C152 C154 110.8(9) . . . . ?
C29 C24 C25 C26 -177.8(8) . . . . ?
C97 C98 C103 C108 -89.8(9) . . . . ?
C97 C98 C103 C104 89.8(9) . . . . ?
C97 C98 C99 C100 -1.0(12) . . . . ?
C97 C102 C101 C100 1.1(12) . . . . ?
C20 C19 C18 C17 2.0(11) . . . . ?
C20 C19 C18 C23 -178.4(7) . . . . ?
C64 C63 C62 C61 -2.5(11) . . . . ?
C64 C63 C62 C68 173.5(7) . . . . ?
C144 C145 C152 C153 56.2(11) . . . . ?
C144 C145 C152 C154 -67.7(11) . . . . ?
C144 C143 C149 C151 -111.4(12) . . . . ?
C144 C143 C149 C150 11.5(14) . . . . ?
C63 C64 C71 C74 -70.6(10) . . . . ?
C63 C64 C71 C73 55.3(10) . . . . ?
C63 C62 C68 C69 -103.1(10) . . . . ?
C63 C62 C68 C70 21.2(12) . . . . ?
C11 C16 C14 C32 1.7(15) . . . . ?
C11 C12 C13 C32 2(2) . . . . ?
C159 C160 C167 C168 -50.8(10) . . . . ?
C159 C160 C167 C169 72.9(10) . . . . ?
C159 C158 C164 C72 -126.8(9) . . . . ?
C159 C158 C164 C165 107.0(10) . . . . ?
C103 C98 C97 N3 4.5(10) . . . . ?
C103 C98 C97 C102 -173.8(7) . . . . ?
C103 C98 C99 C100 174.7(8) . . . . ?
C103 C108 C107 C106 -1.7(15) . . . . ?
C103 C108 C116 C118 -99.6(12) . . . . ?
C103 C108 C116 C117 142.6(10) . . . . ?
C103 C104 C109 C111 -117.3(11) . . . . ?
C103 C104 C109 C110 113.3(11) . . . . ?
C103 C104 C105 C106 -1.3(12) . . . . ?
C16 C11 C12 C13 -0.5(15) . . . . ?
C16 C14 C32 F1 179.2(9) . . . . ?
C16 C14 C32 C13 -0.1(19) . . . . ?
C145 C144 C143 C142 -1.8(13) . . . . ?
C145 C144 C143 C149 177.8(8) . . . . ?
C28 C23 C24 C29 178.8(6) . . . . ?
C28 C23 C24 C25 0.1(10) . . . . ?
C28 C27 C26 C25 2.2(14) . . . . ?
C28 C27 C26 C9 -174.5(12) . . . . ?
C28 C27 C26 C9A 173.0(14) . . . . ?
C65 C60 C59 C54 -4.2(9) . . . . ?
C65 C60 C59 C64 178.8(6) . . . . ?
C65 C60 C61 C62 178.3(6) . . . . ?
C146 C141 C142 C143 179.4(7) . . . . ?
C146 C141 C140 C135 -7.9(9) . . . . ?
C146 C141 C140 C145 176.5(7) . . . . ?
C92 C91 C96 C95 -4.4(17) . . . . ?
C108 C103 C104 C109 -179.3(8) . . . . ?
C108 C103 C104 C105 1.8(11) . . . . ?
C108 C107 C106 C105 2.3(17) . . . . ?
C108 C107 C106 C112 -175.2(10) . . . . ?
C108 C107 C106 C1D -176.2(12) . . . . ?
C99 C98 C97 N3 -179.6(7) . . . . ?
C99 C98 C97 C102 2.1(11) . . . . ?
C99 C98 C103 C108 94.6(10) . . . . ?
C99 C98 C103 C104 -85.9(10) . . . . ?
C99 C100 C101 C102 -0.1(14) . . . . ?
C143 C144 C145 C140 -2.1(13) . . . . ?
C143 C144 C145 C152 176.5(8) . . . . ?
C44 C39 C40 C41 178.7(8) . . . . ?
C25 C24 C29 C31 -39.3(11) . . . . ?
C25 C24 C29 C30 90.0(10) . . . . ?
C25 C26 C9 C15 -123(2) . . . . ?
C25 C26 C9 C10 109(2) . . . . ?
C25 C26 C9A C15A -158(2) . . . . ?
C25 C26 C9A C10A 67(3) . . . . ?
C119 C124 C131 C132 -101.8(9) . . . . ?
C119 C124 C131 C133 134.5(9) . . . . ?
C119 C124 C123 C122 -0.2(14) . . . . ?
C119 C102 C101 C100 -178.1(8) . . . . ?
C119 C120 C125 C126 -121.7(12) . . . . ?
C119 C120 C125 C127 111.9(12) . . . . ?
C124 C119 C102 C97 -93.3(9) . . . . ?
C124 C119 C102 C101 85.9(10) . . . . ?
C124 C119 C120 C121 -1.3(12) . . . . ?
C124 C119 C120 C125 178.9(9) . . . . ?
C27 C28 C35 C37 -33.9(10) . . . . ?
C27 C28 C35 C36 92.9(9) . . . . ?
C27 C26 C9 C15 54(3) . . . . ?
C27 C26 C9 C10 -74(2) . . . . ?
C27 C26 C9A C15A 31(3) . . . . ?
C27 C26 C9A C10A -104(2) . . . . ?
C88 C80 C79 C78 179.2(7) . . . . ?
C71 C64 C63 C62 178.4(7) . . . . ?
C102 C119 C124 C131 2.7(11) . . . . ?
C102 C119 C124 C123 -177.1(7) . . . . ?
C102 C119 C120 C121 176.3(7) . . . . ?
C102 C119 C120 C125 -3.4(12) . . . . ?
C12 C11 C16 C14 -1.4(13) . . . . ?
C12 C13 C32 F1 178.9(11) . . . . ?
C12 C13 C32 C14 -2(2) . . . . ?
C40 C39 C44 C45 -53.7(12) . . . . ?
C40 C39 C44 C46 73.1(11) . . . . ?
C40 C41 C47 C48 118.8(11) . . . . ?
C40 C41 C47 C49 -118.2(12) . . . . ?
C104 C103 C108 C107 -0.4(12) . . . . ?
C104 C103 C108 C116 179.4(9) . . . . ?
C104 C105 C106 C107 -0.7(15) . . . . ?
C104 C105 C106 C112 176.0(11) . . . . ?
C104 C105 C106 C1D 178.3(9) . . . . ?
C107 C108 C116 C118 80.1(13) . . . . ?
C107 C108 C116 C117 -37.6(16) . . . . ?
C107 C106 C112 C6 123(2) . . . . ?
C107 C106 C112 C166 -121.1(17) . . . . ?
C107 C106 C1D C114 78(2) . . . . ?
C107 C106 C1D C1E -40(2) . . . . ?
C96 C91 C92 C93 3.7(15) . . . . ?
C96 C95 C94 F2 177.2(11) . . . . ?
C96 C95 C94 C93 3(2) . . . . ?
C131 C124 C123 C122 -180.0(9) . . . . ?
C136 C135 C140 C141 -90.3(7) . . . . ?
C136 C135 C140 C145 85.2(8) . . . . ?
C136 C137 C138 C139 -1.1(9) . . . . ?
C35 C28 C27 C26 -179.0(8) . . . . ?
C167 C160 C159 C158 -177.3(7) . . . . ?
F2 C94 C93 C92 -178.0(9) . . . . ?
C82 C76 C75 C58 0.6(9) . . . . ?
C82 C76 C75 C80 -179.3(6) . . . . ?
C82 C76 C77 C78 -179.8(7) . . . . ?
C161 C156 C157 C158 179.9(7) . . . . ?
C164 C158 C159 C160 178.3(7) . . . . ?
C109 C104 C105 C106 179.7(9) . . . . ?
C95 C94 C93 C92 -3(2) . . . . ?
C121 C120 C125 C126 58.5(16) . . . . ?
C121 C120 C125 C127 -67.8(14) . . . . ?
C121 C122 C123 C124 0.5(16) . . . . ?
C121 C122 C128 C130 -50(2) . . . . ?
C121 C122 C128 C129 62(2) . . . . ?
C121 C122 C5 C7 127.2(17) . . . . ?
C121 C122 C5 C8 -122.0(14) . . . . ?
C47 C41 C40 C39 -175.8(9) . . . . ?
C120 C119 C124 C131 -179.6(8) . . . . ?
C120 C119 C124 C123 0.6(12) . . . . ?
C120 C119 C102 C97 89.0(10) . . . . ?
C120 C119 C102 C101 -91.8(10) . . . . ?
C120 C121 C122 C123 -1.4(17) . . . . ?
C120 C121 C122 C128 178.8(11) . . . . ?
C120 C121 C122 C5 -175.5(10) . . . . ?
C122 C121 C120 C119 1.8(15) . . . . ?
C122 C121 C120 C125 -178.5(11) . . . . ?
C123 C124 C131 C132 78.0(10) . . . . ?
C123 C124 C131 C133 -45.8(11) . . . . ?
C123 C122 C128 C130 129.9(14) . . . . ?
C123 C122 C128 C129 -117.4(16) . . . . ?
C123 C122 C5 C7 -44(3) . . . . ?
C123 C122 C5 C8 67(2) . . . . ?
C105 C104 C109 C111 61.6(13) . . . . ?
C105 C104 C109 C110 -67.8(13) . . . . ?
C105 C106 C112 C6 -54(2) . . . . ?
C105 C106 C112 C166 62(2) . . . . ?
C105 C106 C1D C114 -101(2) . . . . ?
C105 C106 C1D C1E 141.4(15) . . . . ?
C116 C108 C107 C106 178.5(11) . . . . ?
C128 C122 C123 C124 -179.6(9) . . . . ?
C5 C122 C123 C124 170.5(14) . . . . ?
