#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:43:22 +0300 (Tue, 05 May 2020) $
#$Revision: 251559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126254.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_7126254
loop_
_publ_author_name
'Boreen, Michael A.'
'Rao, Guodong'
'Villarreal, David G.'
'Watt, Fabian A.'
'Britt, R. David'
'Hohloch, Stephan'
'Arnold, John'
_publ_section_title
;
 Lewis acid capping of a uranium(v) nitride via a uranium(iii) azide
 molecular square.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4535
_journal_page_last               4538
_journal_paper_doi               10.1039/d0cc01356k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C136 H232 N12 U4, 1.82(C2.74 H6.58)'
_chemical_formula_sum            'C141 H244 N12 U4'
_chemical_formula_weight         3059.59
_chemical_name_systematic
'Tetrakis(bis(1,2,3,4-tetra(isopropyl)cyclopentadienyl)-azido-uranium(iii)) n-pentane solvate'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive
_chemical_temperature_decomposition 407
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_Hall           'P 4n 2n'
_space_group_name_H-M_alt        'P 42 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7855(5)
_cell_length_b                   20.7855(5)
_cell_length_c                   35.3744(10)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.21
_cell_volume                     15283.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            104285
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         1.500
_diffrn_source                   'microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.272
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.3804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       Block
_exptl_crystal_F_000             6168
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-pentane'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.029(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         14035
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0164P)²+38.8932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0712
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11893
_reflns_number_total             14035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01356k2.cif
_cod_data_source_block           mab_iii_181_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been '407
(decomp.)'. The value '407 (decomp.)' was changed to '407'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126254--7126256.cif.
;
_cod_original_cell_volume        15283.0(9)
_cod_database_code               7126254
_shelx_shelxl_version_number     2014/7
_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   0.548
_shelx_estimated_absorpt_t_min   0.427
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.971(9)
 0.029(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C69, C69'}
{C71, C71'}
4. Restrained distances
 C60'-C61'
 1.54 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C69) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C52) = Uanis(C52')
Uanis(C53) = Uanis(C53')
Uanis(C54) = Uanis(C54')
Uanis(C55) = Uanis(C55')
Uanis(C56) = Uanis(C56')
Uanis(C57) = Uanis(C57')
Uanis(C58) = Uanis(C58')
Uanis(C59) = Uanis(C59')
Uanis(C60) = Uanis(C60')
Uanis(C61) = Uanis(C61')
Uanis(C62) = Uanis(C62')
Uanis(C64) = Uanis(C64')
Uanis(C65) = Uanis(C65')
Uanis(C66) = Uanis(C66')
Uanis(C67) = Uanis(C67')
6. Others
 Sof(C70')=Sof(H70C)=Sof(H70D)=Sof(C69')=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(1)
 Sof(C71')=Sof(H71C)=Sof(H71D)=0.5*(1-FVAR(2))
 Sof(C71)=Sof(H71A)=Sof(H71B)=0.5*FVAR(2)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=FVAR(1)
 Sof(C55')=Sof(C54')=Sof(H54')=Sof(C53')=Sof(C52')=Sof(C56')=Sof(C60')=
 Sof(H60')=Sof(C66')=Sof(H66')=Sof(C57')=Sof(H57')=Sof(C63')=Sof(H63')=
 Sof(C58')=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C61')=Sof(H61D)=Sof(H61E)=
 Sof(H61F)=Sof(C68')=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C62')=Sof(H62D)=
 Sof(H62E)=Sof(H62F)=Sof(C65')=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C67')=
 Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C64')=Sof(H64D)=Sof(H64E)=Sof(H64F)=
 Sof(C59')=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(2)
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(C56)=Sof(C60)=Sof(H60)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=
 Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C57)=Sof(H57)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C15(H15), C23(H23), C26(H26), C29(H29), C32(H32),
 C40(H40), C43(H43), C46(H46), C60(H60), C63(H63), C66(H66), C57(H57), C49(H49),
  C60'(H60'), C66'(H66'), C57'(H57'), C63'(H63')
7.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C71(H71A,H71B), C70'(H70C,H70D), C71'(H71C,H71D)
7.c Me refined with riding coordinates:
 C69'(H69D,H69E,H69F)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C18(H18), C35(H35), C52(H52), C54'(H54')
7.e Fitted pentagon refined as free rotating group:
 C52(C53,C54,C55,C56), C55'(C54',C53',C52',C56')
7.f Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58'(H58D,H58E,H58F),
 C61'(H61D,H61E,H61F), C68'(H68D,H68E,H68F), C62'(H62D,H62E,H62F), C65'(H65D,
 H65E,H65F), C67'(H67D,H67E,H67F), C64'(H64D,H64E,H64F), C59'(H59D,H59E,H59F),
 C69(H69A,H69B,H69C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -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
C1 C 0.2895(4) 0.1728(4) 0.5936(2) 0.023(2) Uani 1 1 d . . . . .
H1 H 0.2808 0.2176 0.5945 0.027 Uiso 1 1 calc R . . . .
C2 C 0.3251(4) 0.1403(4) 0.5648(2) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.3287(4) 0.0744(4) 0.5754(2) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.2947(4) 0.0658(4) 0.6096(3) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.2693(4) 0.1265(4) 0.6204(2) 0.024(2) Uani 1 1 d . . . . .
C6 C 0.3423(5) 0.1726(4) 0.5280(2) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.3862 0.1577 0.5205 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2948(5) 0.1532(5) 0.4964(2) 0.041(3) Uani 1 1 d . . . . .
H7A H 0.2948 0.1063 0.4936 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.3080 0.1732 0.4726 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.2514 0.1678 0.5031 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.3435(5) 0.2457(4) 0.5302(3) 0.032(2) Uani 1 1 d . . . . .
H8A H 0.3002 0.2617 0.5358 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.3581 0.2633 0.5060 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.3731 0.2592 0.5503 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.3549(5) 0.0175(4) 0.5526(3) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.3718 -0.0137 0.5717 0.042 Uiso 1 1 calc R . . . .
C10 C 0.3010(6) -0.0179(5) 0.5318(3) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.2796 0.0117 0.5143 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.2697 -0.0340 0.5502 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.3192 -0.0541 0.5177 0.075 Uiso 1 1 calc GR . . . .
C11 C 0.4110(6) 0.0317(5) 0.5260(3) 0.044(3) Uani 1 1 d . . . . .
H11A H 0.3954 0.0556 0.5040 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.4304 -0.0089 0.5177 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.4434 0.0574 0.5394 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.2825(5) 0.0012(4) 0.6280(3) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.3070 -0.0316 0.6132 0.043 Uiso 1 1 calc R . . . .
C13 C 0.2105(5) -0.0179(5) 0.6258(3) 0.053(3) Uani 1 1 d . . . . .
H13A H 0.1857 0.0084 0.6437 0.080 Uiso 1 1 calc GR . . . .
H13B H 0.2057 -0.0634 0.6324 0.080 Uiso 1 1 calc GR . . . .
H13C H 0.1946 -0.0106 0.6001 0.080 Uiso 1 1 calc GR . . . .
C14 C 0.3055(5) -0.0041(4) 0.6696(3) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.3519 0.0042 0.6709 0.055 Uiso 1 1 calc GR . . . .
H14B H 0.2965 -0.0475 0.6792 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.2826 0.0276 0.6851 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.2197(4) 0.1404(4) 0.6515(3) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.2207 0.1046 0.6704 0.034 Uiso 1 1 calc R . . . .
C16 C 0.1524(4) 0.1420(6) 0.6322(3) 0.057(3) Uani 1 1 d . . . . .
H16A H 0.1478 0.1821 0.6179 0.086 Uiso 1 1 calc GR . . . .
H16B H 0.1188 0.1395 0.6516 0.086 Uiso 1 1 calc GR . . . .
H16C H 0.1484 0.1053 0.6150 0.086 Uiso 1 1 calc GR . . . .
C17 C 0.2315(4) 0.2040(4) 0.6719(3) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.2735 0.2028 0.6844 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.1977 0.2108 0.6908 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.2307 0.2394 0.6536 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.4792(4) 0.2347(4) 0.5943(3) 0.023(2) Uani 1 1 d . . . . .
H18 H 0.4672 0.2445 0.5690 0.028 Uiso 1 1 calc R . . . .
C19 C 0.4574(4) 0.2677(4) 0.6265(2) 0.0187(18) Uani 1 1 d . . . . .
C20 C 0.4851(4) 0.2368(4) 0.6590(2) 0.023(2) Uani 1 1 d . . . . .
C21 C 0.5236(4) 0.1847(4) 0.6453(3) 0.022(2) Uani 1 1 d . . . . .
C22 C 0.5215(4) 0.1851(4) 0.6050(3) 0.025(2) Uani 1 1 d . . . . .
C23 C 0.4251(4) 0.3341(4) 0.6257(2) 0.0228(19) Uani 1 1 d . . . . .
H23 H 0.4408 0.3578 0.6485 0.027 Uiso 1 1 calc R . . . .
C24 C 0.4477(4) 0.3731(4) 0.5909(2) 0.025(2) Uani 1 1 d . U . . .
H24A H 0.4948 0.3732 0.5900 0.037 Uiso 1 1 calc GR . . . .
H24B H 0.4320 0.4174 0.5930 0.037 Uiso 1 1 calc GR . . . .
H24C H 0.4307 0.3534 0.5679 0.037 Uiso 1 1 calc GR . . . .
C25 C 0.3521(4) 0.3346(4) 0.6276(3) 0.034(2) Uani 1 1 d . . . . .
H25A H 0.3344 0.3189 0.6037 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.3370 0.3786 0.6322 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.3378 0.3067 0.6483 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.4838(5) 0.2616(4) 0.6995(2) 0.029(2) Uani 1 1 d . . . . .
H26 H 0.4966 0.2247 0.7161 0.035 Uiso 1 1 calc R . . . .
C27 C 0.5349(5) 0.3143(5) 0.7053(3) 0.035(2) Uani 1 1 d . . . . .
H27A H 0.5764 0.2994 0.6954 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.5392 0.3238 0.7323 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.5218 0.3534 0.6918 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.4182(4) 0.2853(5) 0.7139(3) 0.033(2) Uani 1 1 d . . . . .
H28A H 0.4054 0.3238 0.6998 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.4213 0.2957 0.7409 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.3859 0.2515 0.7103 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.5645(4) 0.1377(4) 0.6677(3) 0.0233(19) Uani 1 1 d . . . . .
H29 H 0.5847 0.1084 0.6487 0.028 Uiso 1 1 calc R . . . .
C30 C 0.6213(4) 0.1719(4) 0.6882(3) 0.033(2) Uani 1 1 d . . . . .
H30A H 0.6445 0.1991 0.6702 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.6506 0.1396 0.6986 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.6044 0.1986 0.7088 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.5281(4) 0.0936(4) 0.6954(2) 0.026(2) Uani 1 1 d . . . . .
H31A H 0.5143 0.1187 0.7174 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.5564 0.0587 0.7036 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.4902 0.0755 0.6827 0.039 Uiso 1 1 calc GR . . . .
C32 C 0.5646(4) 0.1484(4) 0.5780(2) 0.026(2) Uani 1 1 d . . . . .
H32 H 0.5623 0.1016 0.5845 0.031 Uiso 1 1 calc R . . . .
C33 C 0.6352(4) 0.1712(5) 0.5828(3) 0.038(3) Uani 1 1 d . . . . .
H33A H 0.6373 0.2180 0.5796 0.057 Uiso 1 1 calc GR . . . .
H33B H 0.6622 0.1504 0.5637 0.057 Uiso 1 1 calc GR . . . .
H33C H 0.6506 0.1596 0.6081 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.5455(5) 0.1569(5) 0.5369(3) 0.041(3) Uani 1 1 d . . . . .
H34A H 0.5009 0.1428 0.5334 0.061 Uiso 1 1 calc GR . . . .
H34B H 0.5739 0.1310 0.5209 0.061 Uiso 1 1 calc GR . . . .
H34C H 0.5493 0.2024 0.5299 0.061 Uiso 1 1 calc GR . . . .
C35 C 0.2539(4) 0.0342(4) 0.8758(3) 0.023(2) Uani 1 1 d . . . . .
H35 H 0.2498 0.0518 0.9005 0.028 Uiso 1 1 calc R . . . .
C36 C 0.2980(4) -0.0143(4) 0.8650(3) 0.026(2) Uani 1 1 d . . . . .
C37 C 0.2898(4) -0.0262(4) 0.8253(2) 0.0218(19) Uani 1 1 d . . . . .
C38 C 0.2400(4) 0.0153(4) 0.8123(2) 0.0199(18) Uani 1 1 d . . . . .
C39 C 0.2167(4) 0.0524(4) 0.8439(2) 0.0200(19) Uani 1 1 d . . . . .
C40 C 0.3410(5) -0.0519(4) 0.8919(3) 0.031(2) Uani 1 1 d . . . . .
H40 H 0.3843 -0.0567 0.8798 0.038 Uiso 1 1 calc R . . . .
C41 C 0.3143(5) -0.1184(5) 0.8994(3) 0.052(3) Uani 1 1 d . . . . .
H41A H 0.2730 -0.1147 0.9126 0.079 Uiso 1 1 calc GR . . . .
H41B H 0.3446 -0.1426 0.9151 0.079 Uiso 1 1 calc GR . . . .
H41C H 0.3080 -0.1409 0.8753 0.079 Uiso 1 1 calc GR . . . .
C42 C 0.3498(6) -0.0168(5) 0.9300(3) 0.051(3) Uani 1 1 d . . . . .
H42A H 0.3703 0.0250 0.9257 0.077 Uiso 1 1 calc GR . . . .
H42B H 0.3771 -0.0428 0.9467 0.077 Uiso 1 1 calc GR . . . .
H42C H 0.3078 -0.0104 0.9419 0.077 Uiso 1 1 calc GR . . . .
C43 C 0.3262(4) -0.0768(4) 0.8039(2) 0.024(2) Uani 1 1 d . . . . .
H43 H 0.3590 -0.0945 0.8217 0.029 Uiso 1 1 calc R . . . .
C44 C 0.2835(5) -0.1335(4) 0.7919(3) 0.038(3) Uani 1 1 d . . . . .
H44A H 0.2615 -0.1509 0.8141 0.057 Uiso 1 1 calc GR . . . .
H44B H 0.3103 -0.1671 0.7805 0.057 Uiso 1 1 calc GR . . . .
H44C H 0.2516 -0.1187 0.7735 0.057 Uiso 1 1 calc GR . . . .
C45 C 0.3636(5) -0.0517(5) 0.7691(3) 0.038(3) Uani 1 1 d . . . . .
H45A H 0.3333 -0.0336 0.7507 0.056 Uiso 1 1 calc GR . . . .
H45B H 0.3873 -0.0873 0.7575 0.056 Uiso 1 1 calc GR . . . .
H45C H 0.3939 -0.0182 0.7771 0.056 Uiso 1 1 calc GR . . . .
C46 C 0.2086(4) 0.0098(5) 0.7732(3) 0.030(2) Uani 1 1 d . . . . .
H46 H 0.2386 -0.0166 0.7574 0.036 Uiso 1 1 calc R . . . .
C47 C 0.1444(5) -0.0288(5) 0.7753(3) 0.038(2) Uani 1 1 d . . . . .
H47A H 0.1118 -0.0030 0.7884 0.057 Uiso 1 1 calc GR . . . .
H47B H 0.1515 -0.0689 0.7892 0.057 Uiso 1 1 calc GR . . . .
H47C H 0.1295 -0.0387 0.7497 0.057 Uiso 1 1 calc GR . . . .
C48 C 0.1980(4) 0.0722(4) 0.7517(2) 0.032(2) Uani 1 1 d . . . . .
H48A H 0.1712 0.1012 0.7669 0.049 Uiso 1 1 calc GR . . . .
H48B H 0.1763 0.0631 0.7277 0.049 Uiso 1 1 calc GR . . . .
H48C H 0.2396 0.0927 0.7467 0.049 Uiso 1 1 calc GR . . . .
C52 C 0.3203(3) 0.2103(6) 0.8678(3) 0.027(3) Uani 0.645(5) 1 d . U . A 3
H52 H 0.2757 0.2171 0.8721 0.033 Uiso 0.645(5) 1 calc R . . A 3
C53 C 0.3541(5) 0.2241(7) 0.8338(3) 0.028(3) Uani 0.645(5) 1 d G . . A 3
C54 C 0.4196(4) 0.2069(6) 0.8393(3) 0.026(3) Uani 0.645(5) 1 d G . . A 3
C55 C 0.4263(4) 0.1826(6) 0.8766(3) 0.026(4) Uani 0.645(5) 1 d G U . A 3
C56 C 0.3649(5) 0.1847(5) 0.8942(2) 0.027(3) Uani 0.645(5) 1 d G . . A 3
C60 C 0.4700(7) 0.2205(7) 0.8092(4) 0.027(3) Uani 0.645(5) 1 d . . . A 3
H60 H 0.4459 0.2324 0.7857 0.032 Uiso 0.645(5) 1 calc R . . A 3
C61 C 0.518(3) 0.1686(17) 0.7978(8) 0.045(7) Uani 0.645(5) 1 d . U . A 3
H61A H 0.5471 0.1857 0.7784 0.068 Uiso 0.645(5) 1 calc GR . . A 3
H61B H 0.4949 0.1313 0.7877 0.068 Uiso 0.645(5) 1 calc GR . . A 3
H61C H 0.5431 0.1555 0.8200 0.068 Uiso 0.645(5) 1 calc GR . . A 3
C62 C 0.5115(10) 0.2763(10) 0.8186(5) 0.069(6) Uani 0.645(5) 1 d . U . A 3
H62A H 0.4844 0.3137 0.8243 0.104 Uiso 0.645(5) 1 calc GR . . A 3
H62B H 0.5394 0.2862 0.7970 0.104 Uiso 0.645(5) 1 calc GR . . A 3
H62C H 0.5380 0.2659 0.8407 0.104 Uiso 0.645(5) 1 calc GR . . A 3
C63 C 0.4896(7) 0.1674(9) 0.8951(4) 0.038(4) Uani 0.645(5) 1 d . . . A 3
H63 H 0.5215 0.1624 0.8742 0.046 Uiso 0.645(5) 1 calc R . . A 3
C64 C 0.5139(9) 0.2240(11) 0.9196(6) 0.062(5) Uani 0.645(5) 1 d . . . A 3
H64A H 0.4950 0.2211 0.9449 0.092 Uiso 0.645(5) 1 calc GR . . A 3
H64B H 0.5012 0.2648 0.9078 0.092 Uiso 0.645(5) 1 calc GR . . A 3
H64C H 0.5609 0.2221 0.9215 0.092 Uiso 0.645(5) 1 calc GR . . A 3
C65 C 0.4972(9) 0.1115(10) 0.9192(6) 0.034(4) Uani 0.645(5) 1 d . U . A 3
H65A H 0.5410 0.1106 0.9295 0.050 Uiso 0.645(5) 1 calc GR . . A 3
H65B H 0.4896 0.0723 0.9044 0.050 Uiso 0.645(5) 1 calc GR . . A 3
H65C H 0.4662 0.1136 0.9401 0.050 Uiso 0.645(5) 1 calc GR . . A 3
C66 C 0.3523(7) 0.1895(8) 0.9366(4) 0.037(3) Uani 0.645(5) 1 d . . . A 3
H66 H 0.3889 0.1681 0.9500 0.044 Uiso 0.645(5) 1 calc R . . A 3
C67 C 0.2905(11) 0.1559(8) 0.9487(6) 0.034(4) Uani 0.645(5) 1 d . U . A 3
H67A H 0.2534 0.1787 0.9380 0.051 Uiso 0.645(5) 1 calc GR . . A 3
H67B H 0.2874 0.1561 0.9763 0.051 Uiso 0.645(5) 1 calc GR . . A 3
H67C H 0.2909 0.1114 0.9395 0.051 Uiso 0.645(5) 1 calc GR . . A 3
C68 C 0.3510(11) 0.2611(10) 0.9491(6) 0.076(7) Uani 0.645(5) 1 d . . . A 3
H68A H 0.3853 0.2846 0.9361 0.114 Uiso 0.645(5) 1 calc GR . . A 3
H68B H 0.3577 0.2638 0.9765 0.114 Uiso 0.645(5) 1 calc GR . . A 3
H68C H 0.3093 0.2800 0.9426 0.114 Uiso 0.645(5) 1 calc GR . . A 3
N1 N 0.4598(4) 0.0386(4) 0.6178(2) 0.0279(19) Uani 1 1 d . . . . .
N2 N 0.5000 0.0000 0.6179(3) 0.020(2) Uani 1 2 d S T P . .
N3 N 0.3737(3) 0.1300(4) 0.6977(2) 0.0307(18) Uani 1 1 d . . . . .
N4 N 0.3689(3) 0.1195(3) 0.7301(2) 0.0227(16) Uani 1 1 d . . . . .
N5 N 0.3640(3) 0.1096(3) 0.7627(2) 0.0298(17) Uani 1 1 d . . . . .
N6 N 0.4506(4) 0.0267(4) 0.8367(2) 0.0323(19) Uani 1 1 d . . . . .
N7 N 0.5000 0.0000 0.8361(3) 0.025(2) Uani 1 2 d S T P . .
U1 U 0.40185(2) 0.14146(2) 0.62914(2) 0.02026(8) Uani 1 1 d . . . . .
U2 U 0.34908(2) 0.09314(2) 0.83256(2) 0.02337(9) Uani 1 1 d . . . . .
C58 C 0.321(2) 0.329(3) 0.8040(12) 0.050(8) Uani 0.645(5) 1 d . U . A 3
H58A H 0.3018 0.3397 0.8285 0.075 Uiso 0.645(5) 1 calc GR . . A 3
H58B H 0.2943 0.3466 0.7836 0.075 Uiso 0.645(5) 1 calc GR . . A 3
H58C H 0.3643 0.3476 0.8025 0.075 Uiso 0.645(5) 1 calc GR . . A 3
C57 C 0.3253(6) 0.2566(6) 0.7999(5) 0.033(3) Uani 0.645(5) 1 d . . . A 3
H57 H 0.3531 0.2469 0.7775 0.039 Uiso 0.645(5) 1 calc R . . A 3
C59 C 0.2582(15) 0.2331(12) 0.7913(8) 0.025(5) Uani 0.645(5) 1 d . U . A 3
H59A H 0.2294 0.2449 0.8121 0.037 Uiso 0.645(5) 1 calc GR . . A 3
H59B H 0.2587 0.1862 0.7884 0.037 Uiso 0.645(5) 1 calc GR . . A 3
H59C H 0.2429 0.2529 0.7678 0.037 Uiso 0.645(5) 1 calc GR . . A 3
C49 C 0.1523(4) 0.0861(4) 0.8468(2) 0.027(2) Uani 1 1 d . . . . .
H49 H 0.1374 0.0971 0.8208 0.032 Uiso 1 1 calc R . . . .
C50 C 0.1534(4) 0.1476(4) 0.8704(2) 0.029(2) Uani 1 1 d . . . . .
H50A H 0.1621 0.1368 0.8969 0.044 Uiso 1 1 calc GR . . . .
H50B H 0.1116 0.1692 0.8685 0.044 Uiso 1 1 calc GR . . . .
H50C H 0.1872 0.1762 0.8609 0.044 Uiso 1 1 calc GR . . . .
C51 C 0.1042(5) 0.0389(5) 0.8644(3) 0.041(3) Uani 1 1 d . . . . .
H51A H 0.1160 0.0308 0.8908 0.062 Uiso 1 1 calc GR . . . .
H51B H 0.1051 -0.0017 0.8503 0.062 Uiso 1 1 calc GR . . . .
H51C H 0.0609 0.0573 0.8634 0.062 Uiso 1 1 calc GR . . . .
C55' C 0.4434(8) 0.1834(10) 0.8441(6) 0.026(4) Uani 0.355(5) 1 d . . . A 4
C54' C 0.3995(11) 0.2135(11) 0.8190(4) 0.026(3) Uani 0.355(5) 1 d G . . A 4
H54' H 0.4073 0.2233 0.7931 0.031 Uiso 0.355(5) 1 calc R . . A 4
C53' C 0.3419(9) 0.2263(13) 0.8392(6) 0.028(3) Uani 0.355(5) 1 d G . . A 4
C52' C 0.3501(9) 0.2042(11) 0.8768(5) 0.027(3) Uani 0.355(5) 1 d G . . A 4
C56' C 0.4129(10) 0.1776(11) 0.8799(5) 0.027(3) Uani 0.355(5) 1 d G . . A 4
C60' C 0.5141(11) 0.1730(12) 0.8331(8) 0.027(3) Uani 0.355(5) 1 d D . . A 4
H60' H 0.5306 0.1365 0.8488 0.032 Uiso 0.355(5) 1 calc R . . A 4
C66' C 0.3034(13) 0.2224(14) 0.9082(8) 0.037(3) Uani 0.355(5) 1 d . . . A 4
H66' H 0.2609 0.2233 0.8950 0.044 Uiso 0.355(5) 1 calc R . . A 4
C57' C 0.2843(12) 0.2622(11) 0.8226(9) 0.033(3) Uani 0.355(5) 1 d . . . A 4
H57' H 0.2508 0.2660 0.8427 0.039 Uiso 0.355(5) 1 calc R . . A 4
C63' C 0.4453(15) 0.1573(12) 0.9167(8) 0.038(8) Uani 0.355(5) 1 d . . . A 4
H63' H 0.4078 0.1504 0.9340 0.045 Uiso 0.355(5) 1 calc R . . A 4
C58' C 0.307(5) 0.330(5) 0.813(2) 0.050(8) Uani 0.355(5) 1 d . . . A 4
H58D H 0.3270 0.3496 0.8350 0.075 Uiso 0.355(5) 1 calc GR . . A 4
H58E H 0.2705 0.3559 0.8045 0.075 Uiso 0.355(5) 1 calc GR . . A 4
H58F H 0.3390 0.3274 0.7923 0.075 Uiso 0.355(5) 1 calc GR . . A 4
C61' C 0.517(5) 0.151(4) 0.7917(13) 0.045(7) Uani 0.355(5) 1 d D . . A 4
H61D H 0.4991 0.1853 0.7756 0.068 Uiso 0.355(5) 1 calc GR . . A 4
H61E H 0.4917 0.1119 0.7886 0.068 Uiso 0.355(5) 1 calc GR . . A 4
H61F H 0.5617 0.1432 0.7846 0.068 Uiso 0.355(5) 1 calc GR . . A 4
C68' C 0.3120(16) 0.2917(14) 0.9213(10) 0.057(10) Uani 0.355(5) 1 d . . . A 4
H68D H 0.2880 0.2985 0.9448 0.086 Uiso 0.355(5) 1 calc GR . . A 4
H68E H 0.2959 0.3210 0.9018 0.086 Uiso 0.355(5) 1 calc GR . . A 4
H68F H 0.3578 0.3002 0.9258 0.086 Uiso 0.355(5) 1 calc GR . . A 4
C62' C 0.5540(19) 0.2290(18) 0.8418(10) 0.069(6) Uani 0.355(5) 1 d . . . A 4
H62D H 0.5962 0.2241 0.8298 0.104 Uiso 0.355(5) 1 calc GR . . A 4
H62E H 0.5595 0.2325 0.8692 0.104 Uiso 0.355(5) 1 calc GR . . A 4
H62F H 0.5330 0.2680 0.8322 0.104 Uiso 0.355(5) 1 calc GR . . A 4
C65' C 0.4774(17) 0.093(2) 0.9168(14) 0.034(4) Uani 0.355(5) 1 d . . . A 4
H65D H 0.4463 0.0597 0.9094 0.050 Uiso 0.355(5) 1 calc GR . . A 4
H65E H 0.4937 0.0834 0.9422 0.050 Uiso 0.355(5) 1 calc GR . . A 4
H65F H 0.5133 0.0930 0.8988 0.050 Uiso 0.355(5) 1 calc GR . . A 4
C67' C 0.291(2) 0.1791(17) 0.9420(12) 0.034(4) Uani 0.355(5) 1 d . . . A 4
H67D H 0.2767 0.1368 0.9332 0.051 Uiso 0.355(5) 1 calc GR . . A 4
H67E H 0.2576 0.1983 0.9580 0.051 Uiso 0.355(5) 1 calc GR . . A 4
H67F H 0.3307 0.1744 0.9567 0.051 Uiso 0.355(5) 1 calc GR . . A 4
C64' C 0.4775(17) 0.212(2) 0.9338(11) 0.062(5) Uani 0.355(5) 1 d . . . A 4
H64D H 0.5061 0.2320 0.9152 0.092 Uiso 0.355(5) 1 calc GR . . A 4
H64E H 0.5029 0.1972 0.9556 0.092 Uiso 0.355(5) 1 calc GR . . A 4
H64F H 0.4454 0.2432 0.9423 0.092 Uiso 0.355(5) 1 calc GR . . A 4
C59' C 0.252(3) 0.221(2) 0.7863(16) 0.025(5) Uani 0.355(5) 1 d . . . A 4
H59D H 0.2160 0.2458 0.7758 0.037 Uiso 0.355(5) 1 calc GR . . A 4
H59E H 0.2369 0.1795 0.7951 0.037 Uiso 0.355(5) 1 calc GR . . A 4
H59F H 0.2849 0.2152 0.7666 0.037 Uiso 0.355(5) 1 calc GR . . A 4
C69 C 0.1629(9) -0.0050(8) 0.9794(4) 0.098(11) Uani 0.55(3) 1 d . U . B 1
H69A H 0.1507 -0.0351 0.9995 0.148 Uiso 0.55(3) 1 calc GR . . B 1
H69B H 0.2089 -0.0093 0.9740 0.148 Uiso 0.55(3) 1 calc GR . . B 1
H69C H 0.1381 -0.0146 0.9565 0.148 Uiso 0.55(3) 1 calc GR . . B 1
C70 C 0.1486(14) 0.0640(18) 0.9922(9) 0.104(14) Uani 0.55(3) 1 d . . . B 1
H70A H 0.1738 0.0725 1.0154 0.125 Uiso 0.55(3) 1 calc R . . B 1
H70B H 0.1645 0.0937 0.9724 0.125 Uiso 0.55(3) 1 calc R . . B 1
C71 C 0.0803(6) 0.0803(6) 1.0000 0.06(3) Uani 0.55(3) 2 d S T P B 1
H71A H 0.0544 0.0662 0.9780 0.072 Uiso 0.274(13) 1 calc R . . B 1
H71B H 0.0662 0.0544 1.0220 0.072 Uiso 0.274(13) 1 calc R . . B 1
C70' C 0.0945(12) 0.0141(14) 0.9870(6) 0.053(10) Uani 0.45(3) 1 d . . . B 2
H70C H 0.0698 0.0068 0.9634 0.063 Uiso 0.45(3) 1 calc R . . B 2
H70D H 0.0772 -0.0159 1.0062 0.063 Uiso 0.45(3) 1 calc R . . B 2
C69' C 0.1629(9) -0.0050(8) 0.9794(4) 0.086(5) Uani 0.45(3) 1 d . . . B 2
H69D H 0.1642 -0.0499 0.9711 0.129 Uiso 0.45(3) 1 calc R . . B 2
H69E H 0.1808 0.0227 0.9596 0.129 Uiso 0.45(3) 1 calc R . . B 2
H69F H 0.1882 -0.0002 1.0026 0.129 Uiso 0.45(3) 1 calc R . . B 2
C71' C 0.0803(6) 0.0803(6) 1.0000 0.06(4) Uani 0.45(3) 2 d S T P B 2
H71C H 0.0905 0.1102 0.9790 0.072 Uiso 0.226(13) 1 calc R . . B 2
H71D H 0.1102 0.0905 1.0210 0.072 Uiso 0.226(13) 1 calc R . . B 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 125.9 . . ?
C2 C1 U1 76.8(5) . . ?
C5 C1 H1 125.9 . . ?
C5 C1 C2 108.1(7) . . ?
C5 C1 U1 77.4(5) . . ?
U1 C1 H1 112.3 . . ?
C1 C2 C6 121.8(7) . . ?
C1 C2 U1 73.1(5) . . ?
C3 C2 C1 107.1(8) . . ?
C3 C2 C6 130.2(8) . . ?
C3 C2 U1 76.2(5) . . ?
C6 C2 U1 124.6(6) . . ?
C2 C3 C9 128.6(8) . . ?
C2 C3 U1 74.3(5) . . ?
C4 C3 C2 108.8(8) . . ?
C4 C3 C9 122.0(8) . . ?
C4 C3 U1 75.8(5) . . ?
C9 C3 U1 123.3(6) . . ?
C3 C4 C5 107.7(8) . . ?
C3 C4 C12 124.5(8) . . ?
C3 C4 U1 75.1(5) . . ?
C5 C4 C12 127.5(9) . . ?
C5 C4 U1 74.4(5) . . ?
C12 C4 U1 121.5(6) . . ?
C1 C5 C4 108.2(7) . . ?
C1 C5 C15 123.5(8) . . ?
C1 C5 U1 72.9(5) . . ?
C4 C5 C15 127.6(8) . . ?
C4 C5 U1 76.2(5) . . ?
C15 C5 U1 124.3(6) . . ?
C2 C6 H6 107.9 . . ?
C2 C6 C7 110.9(8) . . ?
C2 C6 C8 113.9(8) . . ?
C7 C6 H6 107.9 . . ?
C8 C6 H6 107.9 . . ?
C8 C6 C7 108.0(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9 105.7 . . ?
C10 C9 C3 111.4(8) . . ?
C10 C9 H9 105.7 . . ?
C10 C9 C11 110.9(8) . . ?
C11 C9 C3 116.5(8) . . ?
C11 C9 H9 105.7 . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 107.0 . . ?
C4 C12 C13 111.5(8) . . ?
C4 C12 C14 114.8(8) . . ?
C13 C12 H12 107.0 . . ?
C13 C12 C14 109.1(9) . . ?
C14 C12 H12 107.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15 109.0 . . ?
C5 C15 C16 107.0(8) . . ?
C16 C15 H15 109.0 . . ?
C17 C15 C5 113.2(7) . . ?
C17 C15 H15 109.0 . . ?
C17 C15 C16 109.4(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18 125.1 . . ?
C19 C18 C22 109.8(8) . . ?
C19 C18 U1 78.2(5) . . ?
C22 C18 H18 125.1 . . ?
C22 C18 U1 74.5(5) . . ?
U1 C18 H18 114.2 . . ?
C18 C19 C20 107.6(7) . . ?
C18 C19 C23 124.2(7) . . ?
C18 C19 U1 73.1(5) . . ?
C20 C19 C23 126.4(8) . . ?
C20 C19 U1 74.1(4) . . ?
C23 C19 U1 130.3(5) . . ?
C19 C20 C26 126.4(8) . . ?
C19 C20 U1 76.8(5) . . ?
C21 C20 C19 107.0(7) . . ?
C21 C20 C26 125.7(8) . . ?
C21 C20 U1 71.8(5) . . ?
C26 C20 U1 125.2(5) . . ?
C20 C21 C29 128.5(8) . . ?
C20 C21 U1 78.6(5) . . ?
C22 C21 C20 108.4(8) . . ?
C22 C21 C29 123.0(8) . . ?
C22 C21 U1 76.4(5) . . ?
C29 C21 U1 114.4(5) . . ?
C18 C22 C21 107.1(8) . . ?
C18 C22 C32 124.6(8) . . ?
C18 C22 U1 76.3(5) . . ?
C21 C22 C32 127.4(8) . . ?
C21 C22 U1 73.7(5) . . ?
C32 C22 U1 123.9(6) . . ?
C19 C23 H23 106.5 . . ?
C19 C23 C24 110.8(6) . . ?
C24 C23 H23 106.5 . . ?
C25 C23 C19 116.2(7) . . ?
C25 C23 H23 106.5 . . ?
C25 C23 C24 109.6(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26 106.7 . . ?
C20 C26 C27 110.7(7) . . ?
C20 C26 C28 115.8(8) . . ?
C27 C26 H26 106.7 . . ?
C28 C26 H26 106.7 . . ?
C28 C26 C27 109.9(8) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29 105.9 . . ?
C21 C29 C30 111.9(7) . . ?
C21 C29 C31 116.1(7) . . ?
C30 C29 H29 105.9 . . ?
C31 C29 H29 105.9 . . ?
C31 C29 C30 110.4(7) . . ?
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 . . ?
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 . . ?
C22 C32 H32 108.6 . . ?
C22 C32 C33 109.7(7) . . ?
C22 C32 C34 113.0(7) . . ?
C33 C32 H32 108.6 . . ?
C34 C32 H32 108.6 . . ?
C34 C32 C33 108.4(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35 125.4 . . ?
C36 C35 C39 109.1(8) . . ?
C36 C35 U2 72.8(5) . . ?
C39 C35 H35 125.4 . . ?
C39 C35 U2 80.4(5) . . ?
U2 C35 H35 113.5 . . ?
C35 C36 C37 108.1(7) . . ?
C35 C36 C40 125.3(8) . . ?
C35 C36 U2 77.4(5) . . ?
C37 C36 C40 126.4(8) . . ?
C37 C36 U2 77.0(5) . . ?
C40 C36 U2 117.0(6) . . ?
C36 C37 C43 123.7(7) . . ?
C36 C37 U2 72.8(5) . . ?
C38 C37 C36 107.4(7) . . ?
C38 C37 C43 128.8(8) . . ?
C38 C37 U2 79.2(5) . . ?
C43 C37 U2 116.7(6) . . ?
C37 C38 C39 108.4(7) . . ?
C37 C38 C46 123.8(8) . . ?
C37 C38 U2 71.7(5) . . ?
C39 C38 C46 126.7(7) . . ?
C39 C38 U2 76.7(5) . . ?
C46 C38 U2 127.0(6) . . ?
C35 C39 C38 107.0(7) . . ?
C35 C39 U2 70.8(5) . . ?
C35 C39 C49 123.4(7) . . ?
C38 C39 U2 74.4(5) . . ?
C38 C39 C49 126.6(7) . . ?
C49 C39 U2 135.3(6) . . ?
C36 C40 H40 108.3 . . ?
C36 C40 C42 112.0(8) . . ?
C41 C40 C36 111.3(8) . . ?
C41 C40 H40 108.3 . . ?
C41 C40 C42 108.7(8) . . ?
C42 C40 H40 108.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43 106.5 . . ?
C37 C43 C44 112.8(7) . . ?
C37 C43 C45 114.8(7) . . ?
C44 C43 H43 106.5 . . ?
C44 C43 C45 109.3(8) . . ?
C45 C43 H43 106.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46 106.2 . . ?
C38 C46 C47 111.0(7) . . ?
C47 C46 H46 106.2 . . ?
C48 C46 C38 116.6(8) . . ?
C48 C46 H46 106.2 . . ?
C48 C46 C47 109.8(8) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 C52 H52 126.0 . . ?
C53 C52 U2 72.1(4) . . ?
C56 C52 H52 126.0 . . ?
C56 C52 C53 108.0 . . ?
C56 C52 U2 80.1(5) . . ?
U2 C52 H52 114.1 . . ?
C52 C53 U2 78.1(4) . . ?
C52 C53 C57 124.7(9) . . ?
C54 C53 C52 108.0 . . ?
C54 C53 U2 77.8(5) . . ?
C54 C53 C57 127.1(9) . . ?
C57 C53 U2 114.9(9) . . ?
C53 C54 C60 121.2(9) . . ?
C53 C54 U2 72.4(5) . . ?
C55 C54 C53 108.0 . . ?
C55 C54 C60 130.5(9) . . ?
C55 C54 U2 80.1(5) . . ?
C60 C54 U2 117.3(8) . . ?
C54 C55 C63 124.4(9) . . ?
C54 C55 U2 71.1(5) . . ?
C56 C55 C54 108.0 . . ?
C56 C55 C63 126.9(9) . . ?
C56 C55 U2 76.1(4) . . ?
C63 C55 U2 125.6(9) . . ?
C52 C56 C55 108.0 . . ?
C52 C56 C66 120.6(8) . . ?
C52 C56 U2 71.2(5) . . ?
C55 C56 C66 126.0(9) . . ?
C55 C56 U2 75.7(4) . . ?
C66 C56 U2 139.3(8) . . ?
C54 C60 H60 106.5 . . ?
C54 C60 C61 120.4(19) . . ?
C61 C60 H60 106.5 . . ?
C62 C60 C54 112.8(12) . . ?
C62 C60 H60 106.5 . . ?
C62 C60 C61 103(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C55 C63 H63 106.2 . . ?
C55 C63 C64 111.8(14) . . ?
C64 C63 H63 106.2 . . ?
C65 C63 C55 121.3(14) . . ?
C65 C63 H63 106.2 . . ?
C65 C63 C64 104.2(14) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C56 C66 H66 107.8 . . ?
C56 C66 C68 110.1(13) . . ?
C67 C66 C56 113.0(13) . . ?
C67 C66 H66 107.8 . . ?
C67 C66 C68 110.2(14) . . ?
C68 C66 H66 107.8 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2 N1 U1 160.8(6) . . ?
N1 N2 N1 179.9(13) 2_655 . ?
N4 N3 U1 169.9(6) . . ?
N3 N4 N5 179.2(9) . . ?
N4 N5 U2 177.0(7) . . ?
N7 N6 U2 173.6(7) . . ?
N6 N7 N6 178.2(14) 2_655 . ?
C1 U1 C2 30.1(2) . . ?
C1 U1 C3 48.9(3) . . ?
C1 U1 C4 48.9(3) . . ?
C1 U1 C5 29.7(2) . . ?
C1 U1 C18 97.1(3) . . ?
C1 U1 C19 96.4(3) . . ?
C1 U1 C20 121.8(3) . . ?
C1 U1 C21 143.7(3) . . ?
C1 U1 C22 123.1(3) . . ?
C2 U1 C3 29.5(2) . . ?
C2 U1 C4 48.7(3) . . ?
C2 U1 C5 48.9(2) . . ?
C2 U1 C18 88.5(3) . . ?
C2 U1 C19 102.3(2) . . ?
C2 U1 C20 131.4(2) . . ?
C2 U1 C22 105.3(3) . . ?
C3 U1 C4 29.1(3) . . ?
C3 U1 C18 110.8(3) . . ?
C3 U1 C19 130.6(2) . . ?
C3 U1 C20 158.5(2) . . ?
C4 U1 C19 145.3(2) . . ?
C4 U1 C20 165.0(3) . . ?
C5 U1 C3 48.3(3) . . ?
C5 U1 C4 29.4(2) . . ?
C5 U1 C18 126.5(2) . . ?
C5 U1 C19 119.7(2) . . ?
C5 U1 C20 136.2(3) . . ?
C18 U1 C4 137.1(3) . . ?
C18 U1 C19 28.7(2) . . ?
C18 U1 C20 48.0(2) . . ?
C20 U1 C19 29.1(2) . . ?
C21 U1 C2 134.5(3) . . ?
C21 U1 C3 143.4(3) . . ?
C21 U1 C4 164.6(3) . . ?
C21 U1 C5 165.9(3) . . ?
C21 U1 C18 48.4(2) . . ?
C21 U1 C19 48.4(2) . . ?
C21 U1 C20 29.7(3) . . ?
C21 U1 C22 29.9(3) . . ?
C22 U1 C3 116.0(3) . . ?
C22 U1 C4 144.6(3) . . ?
C22 U1 C5 152.3(3) . . ?
C22 U1 C18 29.2(2) . . ?
C22 U1 C19 48.0(2) . . ?
C22 U1 C20 48.7(3) . . ?
N1 U1 C1 123.0(3) . . ?
N1 U1 C2 97.9(2) . . ?
N1 U1 C3 74.1(3) . . ?
N1 U1 C4 82.1(2) . . ?
N1 U1 C5 111.4(2) . . ?
N1 U1 C18 104.2(3) . . ?
N1 U1 C19 125.9(2) . . ?
N1 U1 C20 111.4(3) . . ?
N1 U1 C21 82.5(2) . . ?
N1 U1 C22 78.4(3) . . ?
N1 U1 N3 100.8(2) . . ?
N3 U1 C1 105.6(2) . . ?
N3 U1 C2 131.2(2) . . ?
N3 U1 C3 118.9(3) . . ?
N3 U1 C4 90.0(3) . . ?
N3 U1 C5 82.3(2) . . ?
N3 U1 C18 128.7(3) . . ?
N3 U1 C19 102.2(2) . . ?
N3 U1 C20 81.3(2) . . ?
N3 U1 C21 92.6(2) . . ?
N3 U1 C22 122.4(3) . . ?
C35 U2 C54 134.3(3) . . ?
C35 U2 C52' 93.5(4) . . ?
C36 U2 C35 29.8(2) . . ?
C36 U2 C37 30.2(3) . . ?
C36 U2 C54 149.6(3) . . ?
C36 U2 C55' 140.9(5) . . ?
C36 U2 C54' 165.0(4) . . ?
C36 U2 C53' 139.4(5) . . ?
C36 U2 C52' 116.4(4) . . ?
C36 U2 C56' 116.9(4) . . ?
C37 U2 C35 49.0(2) . . ?
C37 U2 C54 174.6(2) . . ?
C37 U2 C53' 150.6(4) . . ?
C37 U2 C52' 142.5(4) . . ?
C53 U2 C35 117.2(3) . . ?
C53 U2 C36 145.8(3) . . ?
C53 U2 C37 155.4(3) . . ?
C53 U2 C54 29.80(12) . . ?
N5 U2 C35 133.4(2) . . ?
N5 U2 C36 124.9(3) . . ?
N5 U2 C37 94.9(2) . . ?
N5 U2 C53 82.9(3) . . ?
N5 U2 C54 84.5(2) . . ?
N5 U2 N6 91.6(2) . . ?
N5 U2 C55' 88.1(5) . . ?
N5 U2 C54' 70.0(4) . . ?
N5 U2 C53' 87.4(5) . . ?
N5 U2 C52' 116.0(4) . . ?
N5 U2 C56' 116.7(4) . . ?
N6 U2 C35 108.8(2) . . ?
N6 U2 C36 81.6(2) . . ?
N6 U2 C37 83.5(2) . . ?
N6 U2 C53 120.9(3) . . ?
N6 U2 C54 91.1(3) . . ?
N6 U2 C55' 76.6(4) . . ?
N6 U2 C54' 100.9(5) . . ?
N6 U2 C53' 125.8(4) . . ?
N6 U2 C52' 114.4(4) . . ?
N6 U2 C56' 85.0(4) . . ?
C55' U2 C35 136.6(5) . . ?
C55' U2 C37 160.0(4) . . ?
C55' U2 C54' 29.94(19) . . ?
C55' U2 C53' 49.1(3) . . ?
C55' U2 C52' 49.1(3) . . ?
C55' U2 C56' 29.9(2) . . ?
C54' U2 C35 140.0(5) . . ?
C54' U2 C37 164.2(4) . . ?
C54' U2 C53' 29.7(2) . . ?
C54' U2 C52' 49.0(3) . . ?
C54' U2 C56' 49.2(3) . . ?
C53' U2 C35 110.7(5) . . ?
C53' U2 C52' 29.5(2) . . ?
C56' U2 C35 106.7(5) . . ?
C56' U2 C37 146.6(4) . . ?
C56' U2 C53' 48.9(3) . . ?
C56' U2 C52' 29.6(2) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C53 C57 C58 113(2) . . ?
C53 C57 H57 108.1 . . ?
C53 C57 C59 112.5(15) . . ?
C58 C57 H57 108.1 . . ?
C59 C57 C58 107(2) . . ?
C59 C57 H57 108.1 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C39 C49 H49 108.5 . . ?
C39 C49 C50 114.4(7) . . ?
C39 C49 C51 107.9(7) . . ?
C50 C49 H49 108.5 . . ?
C50 C49 C51 108.9(7) . . ?
C51 C49 H49 108.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54' C55' U2 75.5(10) . . ?
C54' C55' C60' 121.1(17) . . ?
C56' C55' U2 75.9(8) . . ?
C56' C55' C54' 108.0 . . ?
C56' C55' C60' 129.9(17) . . ?
C60' C55' U2 123.4(14) . . ?
U2 C54' H54' 115.3 . . ?
C55' C54' U2 74.6(10) . . ?
C55' C54' H54' 126.0 . . ?
C55' C54' C53' 108.0 . . ?
C53' C54' U2 76.2(9) . . ?
C53' C54' H54' 126.0 . . ?
C54' C53' U2 74.0(8) . . ?
C54' C53' C57' 124.0(18) . . ?
C52' C53' U2 75.5(9) . . ?
C52' C53' C54' 108.0 . . ?
C52' C53' C57' 127.9(18) . . ?
C57' C53' U2 119.7(17) . . ?
C53' C52' U2 75.0(9) . . ?
C53' C52' C56' 108.0 . . ?
C53' C52' C66' 121.7(16) . . ?
C56' C52' U2 74.3(10) . . ?
C56' C52' C66' 128.8(17) . . ?
C66' C52' U2 127.6(17) . . ?
C55' C56' U2 74.2(8) . . ?
C55' C56' C52' 108.0 . . ?
C55' C56' C63' 125.9(19) . . ?
C52' C56' U2 76.1(10) . . ?
C52' C56' C63' 125.3(19) . . ?
C63' C56' U2 123.6(15) . . ?
C55' C60' H60' 107.1 . . ?
C61' C60' C55' 109(4) . . ?
C61' C60' H60' 107.1 . . ?
C62' C60' C55' 112(2) . . ?
C62' C60' H60' 107.1 . . ?
C62' C60' C61' 114(4) . . ?
C52' C66' H66' 103.2 . . ?
C52' C66' C68' 112(3) . . ?
C68' C66' H66' 103.2 . . ?
C67' C66' C52' 122(3) . . ?
C67' C66' H66' 103.2 . . ?
C67' C66' C68' 110(3) . . ?
C53' C57' H57' 108.0 . . ?
C53' C57' C59' 111(3) . . ?
C58' C57' C53' 107(4) . . ?
C58' C57' H57' 108.0 . . ?
C58' C57' C59' 115(4) . . ?
C59' C57' H57' 108.0 . . ?
C56' C63' H63' 102.5 . . ?
C65' C63' C56' 116(3) . . ?
C65' C63' H63' 102.5 . . ?
C64' C63' C56' 110(2) . . ?
C64' C63' H63' 102.5 . . ?
C64' C63' C65' 120(3) . . ?
C57' C58' H58D 109.5 . . ?
C57' C58' H58E 109.5 . . ?
C57' C58' H58F 109.5 . . ?
H58D C58' H58E 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C60' C61' H61D 109.5 . . ?
C60' C61' H61E 109.5 . . ?
C60' C61' H61F 109.5 . . ?
H61D C61' H61E 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C66' C68' H68D 109.5 . . ?
C66' C68' H68E 109.5 . . ?
C66' C68' H68F 109.5 . . ?
H68D C68' H68E 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
C60' C62' H62D 109.5 . . ?
C60' C62' H62E 109.5 . . ?
C60' C62' H62F 109.5 . . ?
H62D C62' H62E 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C63' C65' H65D 109.5 . . ?
C63' C65' H65E 109.5 . . ?
C63' C65' H65F 109.5 . . ?
H65D C65' H65E 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?
C66' C67' H67D 109.5 . . ?
C66' C67' H67E 109.5 . . ?
C66' C67' H67F 109.5 . . ?
H67D C67' H67E 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
C63' C64' H64D 109.5 . . ?
C63' C64' H64E 109.5 . . ?
C63' C64' H64F 109.5 . . ?
H64D C64' H64E 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C57' C59' H59D 109.5 . . ?
C57' C59' H59E 109.5 . . ?
C57' C59' H59F 109.5 . . ?
H59D C59' H59E 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
C69 C70 H70A 108.0 . . ?
C69 C70 H70B 108.0 . . ?
H70A C70 H70B 107.3 . . ?
C71 C70 C69 117(2) . . ?
C71 C70 H70A 108.0 . . ?
C71 C70 H70B 108.0 . . ?
C70 C71 C70 118(3) 7_557 . ?
C70 C71 H71A 107.8 . . ?
C70 C71 H71A 107.8 7_557 . ?
C70 C71 H71B 107.8 . . ?
C70 C71 H71B 107.8 7_557 . ?
H71A C71 H71B 107.1 . . ?
H70C C70' H70D 107.0 . . ?
C69' C70' H70C 107.5 . . ?
C69' C70' H70D 107.5 . . ?
C71' C70' H70C 107.5 . . ?
C71' C70' H70D 107.5 . . ?
C71' C70' C69' 119(2) . . ?
C70' C69' H69D 109.5 . . ?
C70' C69' H69E 109.5 . . ?
C70' C69' H69F 109.5 . . ?
H69D C69' H69E 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C70' C71' C70' 118(2) . 7_557 ?
C70' C71' H71C 107.9 7_557 . ?
C70' C71' H71C 107.9 . . ?
C70' C71' H71D 107.9 . . ?
C70' C71' H71D 107.9 7_557 . ?
H71C C71' H71D 107.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.430(11) . ?
C1 C5 1.416(12) . ?
C1 U1 2.732(8) . ?
C2 C3 1.422(12) . ?
C2 C6 1.505(12) . ?
C2 U1 2.780(8) . ?
C3 C4 1.413(13) . ?
C3 C9 1.531(12) . ?
C3 U1 2.805(8) . ?
C4 C5 1.421(12) . ?
C4 C12 1.514(12) . ?
C4 U1 2.814(9) . ?
C5 C15 1.533(12) . ?
C5 U1 2.790(9) . ?
C6 H6 1.0000 . ?
C6 C7 1.545(12) . ?
C6 C8 1.521(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.527(14) . ?
C9 C11 1.527(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.549(13) . ?
C12 C14 1.551(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.557(13) . ?
C15 C17 1.527(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.406(11) . ?
C18 C22 1.407(12) . ?
C18 U1 2.805(8) . ?
C19 C20 1.435(11) . ?
C19 C23 1.535(11) . ?
C19 U1 2.869(8) . ?
C20 C21 1.431(12) . ?
C20 C26 1.525(12) . ?
C20 U1 2.834(8) . ?
C21 C22 1.424(12) . ?
C21 C29 1.520(11) . ?
C21 U1 2.746(8) . ?
C22 C32 1.516(12) . ?
C22 U1 2.781(9) . ?
C23 H23 1.0000 . ?
C23 C24 1.544(11) . ?
C23 C25 1.520(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.540(13) . ?
C26 C28 1.539(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.557(11) . ?
C29 C31 1.538(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.551(13) . ?
C32 C34 1.519(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.416(12) . ?
C35 C39 1.417(11) . ?
C35 U2 2.785(8) . ?
C36 C37 1.435(12) . ?
C36 C40 1.521(12) . ?
C36 U2 2.726(9) . ?
C37 C38 1.424(11) . ?
C37 C43 1.501(11) . ?
C37 U2 2.781(9) . ?
C38 C39 1.444(11) . ?
C38 C46 1.533(12) . ?
C38 U2 2.877(9) . ?
C39 U2 2.907(8) . ?
C39 C49 1.514(11) . ?
C40 H40 1.0000 . ?
C40 C41 1.514(13) . ?
C40 C42 1.546(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.535(12) . ?
C43 C45 1.545(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.559(12) . ?
C46 C48 1.519(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.4200 . ?
C52 C56 1.4200 . ?
C52 U2 2.800(12) . ?
C53 C54 1.4200 . ?
C53 U2 2.723(14) . ?
C53 C57 1.504(16) . ?
C54 C55 1.4200 . ?
C54 C60 1.519(16) . ?
C54 U2 2.792(12) . ?
C55 C56 1.4200 . ?
C55 C63 1.504(17) . ?
C55 U2 2.908(11) . ?
C56 C66 1.528(16) . ?
C56 U2 2.913(11) . ?
C60 H60 1.0000 . ?
C60 C61 1.52(4) . ?
C60 C62 1.48(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C64 1.54(2) . ?
C63 C65 1.45(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.52(3) . ?
C66 C68 1.55(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N1 N2 1.159(8) . ?
N1 U1 2.486(8) . ?
N2 N1 1.159(8) 2_655 ?
N3 N4 1.172(9) . ?
N3 U1 2.507(8) . ?
N4 N5 1.175(9) . ?
N5 U2 2.514(7) . ?
N6 N7 1.167(7) . ?
N6 U2 2.526(7) . ?
N7 N6 1.167(7) 2_655 ?
U2 C55' 2.74(2) . ?
U2 C54' 2.75(2) . ?
U2 C53' 2.78(3) . ?
U2 C52' 2.79(2) . ?
U2 C56' 2.77(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C57 1.51(6) . ?
C57 H57 1.0000 . ?
C57 C59 1.51(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.525(12) . ?
C49 C51 1.534(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C55' C54' 1.4200 . ?
C55' C56' 1.4200 . ?
C55' C60' 1.54(3) . ?
C54' H54' 0.9500 . ?
C54' C53' 1.4200 . ?
C53' C52' 1.4200 . ?
C53' C57' 1.53(3) . ?
C52' C56' 1.4200 . ?
C52' C66' 1.52(3) . ?
C56' C63' 1.53(3) . ?
C60' H60' 1.0000 . ?
C60' C61' 1.53(3) . ?
C60' C62' 1.46(4) . ?
C66' H66' 1.0000 . ?
C66' C68' 1.52(4) . ?
C66' C67' 1.52(4) . ?
C57' H57' 1.0000 . ?
C57' C58' 1.52(11) . ?
C57' C59' 1.68(6) . ?
C63' H63' 1.0000 . ?
C63' C65' 1.50(5) . ?
C63' C64' 1.45(4) . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C61' H61D 0.9800 . ?
C61' H61E 0.9800 . ?
C61' H61F 0.9800 . ?
C68' H68D 0.9800 . ?
C68' H68E 0.9800 . ?
C68' H68F 0.9800 . ?
C62' H62D 0.9800 . ?
C62' H62E 0.9800 . ?
C62' H62F 0.9800 . ?
C65' H65D 0.9800 . ?
C65' H65E 0.9800 . ?
C65' H65F 0.9800 . ?
C67' H67D 0.9800 . ?
C67' H67E 0.9800 . ?
C67' H67F 0.9800 . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C70 1.53(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.48(3) . ?
C71 C70 1.48(3) 7_557 ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C70' H70C 0.9900 . ?
C70' H70D 0.9900 . ?
C70' C69' 1.50(3) . ?
C70' C71' 1.48(3) . ?
C69' H69D 0.9800 . ?
C69' H69E 0.9800 . ?
C69' H69F 0.9800 . ?
C71' C70' 1.48(3) 7_557 ?
C71' H71C 0.9900 . ?
C71' H71D 0.9900 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.971(9)
2 0.029(9)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 946.2 152.0 ?
2 0.000 0.500 0.244 7.3 0.0 ?
3 0.000 0.500 0.744 7.3 0.0 ?
4 0.500 0.500 0.000 946.2 142.9 ?
5 0.500 0.000 0.256 7.3 0.0 ?
6 0.500 0.000 0.756 7.3 0.0 ?
