 
data_shelx
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C56 H56 N6, U, 2 Cl'
_chemical_formula_sum
 'C56 H56 Cl2 N6 U' 
_chemical_formula_weight          1121.99

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'U'  'U'  -4.3638  13.4090
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    14.26444(13)
_cell_length_b                    28.6778(2)
_cell_length_c                    27.8019(2)
_cell_angle_alpha                 90
_cell_angle_beta                  103.6230(9)
_cell_angle_gamma                 90
_cell_volume                      11053.06(17)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     74123
_cell_measurement_theta_min       3.43
_cell_measurement_theta_max       70.1
 
_exptl_crystal_description        needle
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.348          
_exptl_crystal_F_000              4480
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.33
_exptl_crystal_size_mid           0.044
_exptl_crystal_size_min           0.034
_exptl_absorpt_coefficient_mu     9.452
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'gaussian and multi-scan'
_exptl_absorpt_correction_T_min   0.334
_exptl_absorpt_correction_T_max   1.00
_exptl_absorpt_process_details    
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'sealed microfocus tube'
_diffrn_measurement_device_type   'ROD, Synergy Custon DW system, Pilatus 200K'
_diffrn_measurement_method        ω-scans
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             111149
_diffrn_reflns_av_unetI/netI      0.0259
_diffrn_reflns_av_R_equivalents   0.0481
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -34
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -33
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          3.082
_diffrn_reflns_theta_max          68.250
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              20220
_reflns_number_gt                 19479
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_publ_section_references
;
CrysAlisPro. Rigaku Oxford Diffraction (2019).  CrysAlicPro Software 
System, 1.171.40.37a.

Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. and Puschmann, H. 
(2009).  OLEX2: A Complete Structure Solution, Refinement and Analysis Program.  J. 
Appl. Cryst. 42, 339-341.

Farrugia, L. J. (1999). J. Appl. Cryst., 32, 837-838.  An Integrated System 
of Windows Programs for the Solution, Refinement and Analysis of 
Single Crystal X-ray Diffraction Data.


Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. SHELXT.  An Integrated Space Group 
and Crystal Structure Determination Program.  


Sheldrick, G. M.  (2015).  SHELXL-2016/6.  Acta Cryst., C71, 9-18.

Spek, A. L. (2009) PLATON, A Multipurpose Crystallographic Tool, Utrecht 
University, Utrecht, The Netherlands.  Acta Cryst. D65, 148-155. 

Sluis, P. v.d. & Spek, A. L. (1990). SQUEEZE. Acta Cryst. A46, 194-201.

;

# SQUEEZE RESULTS (Version = 100419)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  0.000  0.000       967       236 ' '
   2  1.000  0.500  0.500       967       236 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?


_computing_data_collection      'CrysAlisPro V 1.171.40.37a, Rigaku Oxford Diffraction'
_computing_cell_refinement      'CrysAlisPro V 1.171.40.37a, Rigaku Oxford Diffraction'
_computing_data_reduction       'CrysAlisPro V 1.171.40.37a, Rigaku Oxford Diffraction'

_computing_structure_solution     
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_computing_structure_refinement   'Shelxl-2016/6, Sheldrick, G. M.'
_computing_molecular_graphics     'XP SHELXTL/PC, Siemens Analytical' 
_computing_publication_material   'Shelxl-2016/6, Sheldrick, G. M.' 

_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 
  At least two molecules of what appeared to be THF were found to be 
badly disordered.  Attempts 
to model the disorder were unsatisfactory.  The contributions to the 
scattering factors due to these solvent molecules were removed by use of 
the utility SQUEEZE (Sluis and Spek, 1990) in PLATON (Spek, 2009).  
PLATON was used as incorporated in WinGX (Farrugia, 1999).

There are two of the UCl2 complexes in the asymmetric unit.  It appeared that 
in one complex, the U atom and one Cl atom were disordered.  The disorder 
was modeled by assigning the variable x to the site occupancy factor for one 
pair of U and Cl atoms.  The variable (1-x) was assigned to the site 
occupancy factors for the alternate pair of atoms.  A common isotropic 
displacement parameter was refined for the four atoms while refining x.  
Upon convergence of x, the site occupancy factors were fixed and the displacement 
parameters were refined with the EADP constraint applied to the U atoms and 
a separate EADP constraint applied to the Cl atoms in the final refinement 
model.

; 

 

  
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0258P)²+135.1412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          20220
_refine_ls_number_parameters      1194
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0560
_refine_ls_R_factor_gt            0.0548
_refine_ls_wR_factor_ref          0.1310
_refine_ls_wR_factor_gt           0.1304
_refine_ls_goodness_of_fit_ref    1.193
_refine_ls_restrained_S_all       1.193
_refine_ls_shift/su_max           0.011
_refine_ls_shift/su_mean          0.000
 
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
U1 U 0.20222(4) 0.88725(2) 0.36124(2) 0.01935(11) Uani 0.8659(18) 1 d . . P A 1
U1A U 0.1692(3) 0.87583(10) 0.35946(8) 0.01935(11) Uani 0.1341(18) 1 d . . P A 2
Cl1 Cl 0.25054(15) 0.89404(7) 0.27783(7) 0.0365(4) Uani 1 1 d . . . . .
Cl2 Cl 0.15591(16) 0.88913(8) 0.44572(8) 0.0351(5) Uani 0.8659(18) 1 d . . P A 1
Cl2A Cl 0.1890(11) 0.9191(6) 0.4503(5) 0.0351(5) Uani 0.1341(18) 1 d . . P A 2
N1 N 0.0871(5) 0.8236(2) 0.3094(3) 0.0317(14) Uani 1 1 d . . . . .
N2 N 0.0190(4) 0.9110(2) 0.3319(3) 0.0312(15) Uani 1 1 d . . . . .
N3 N 0.1543(4) 0.9743(2) 0.3499(2) 0.0220(12) Uani 1 1 d . . . . .
N4 N 0.3363(4) 0.9512(2) 0.3824(2) 0.0276(14) Uani 1 1 d . . . . .
N5 N 0.3645(4) 0.86091(19) 0.4199(2) 0.0238(13) Uani 1 1 d . . . . .
N6 N 0.2518(4) 0.7995(2) 0.3662(2) 0.0264(13) Uani 1 1 d . . . . .
C1 C 0.1343(5) 0.7889(3) 0.2922(3) 0.0285(16) Uani 1 1 d . . . . .
C2 C 0.0837(6) 0.7708(3) 0.2465(3) 0.0303(17) Uani 1 1 d . . . . .
C3 C -0.0052(6) 0.7943(3) 0.2363(3) 0.0354(19) Uani 1 1 d . . . . .
C4 C -0.0037(6) 0.8247(3) 0.2774(3) 0.0301(17) Uani 1 1 d . . . . .
C5 C -0.0799(6) 0.8483(3) 0.2918(3) 0.0331(18) Uani 1 1 d . . . . .
C6 C -0.0644(6) 0.8843(3) 0.3261(3) 0.0292(16) Uani 1 1 d . . . . .
C7 C -0.1324(5) 0.9074(3) 0.3486(3) 0.0311(17) Uani 1 1 d . . . . .
C8 C -0.0941(5) 0.9509(3) 0.3632(3) 0.0307(17) Uani 1 1 d . . . . .
C9 C -0.0021(5) 0.9507(2) 0.3512(3) 0.0236(15) Uani 1 1 d . . . . .
C10 C 0.0648(5) 0.9886(3) 0.3501(3) 0.0267(15) Uani 1 1 d . . . . .
C11 C 0.0375(6) 1.0354(3) 0.3435(3) 0.0283(16) Uani 1 1 d . . . . .
H11 H -0.024984 1.045002 0.345804 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1034(5) 1.0676(3) 0.3336(3) 0.0272(16) Uani 1 1 d . . . . .
H12 H 0.085547 1.099360 0.327534 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1946(6) 1.0528(3) 0.3327(3) 0.0287(16) Uani 1 1 d . . . . .
H13 H 0.240155 1.074058 0.325102 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2197(5) 1.0061(2) 0.3430(3) 0.0245(15) Uani 1 1 d . . . . .
C15 C 0.3171(5) 0.9887(2) 0.3521(3) 0.0225(14) Uani 1 1 d . . . . .
C16 C 0.4016(5) 1.0080(3) 0.3409(3) 0.0256(15) Uani 1 1 d . . . . .
C17 C 0.4765(5) 0.9811(3) 0.3675(3) 0.0270(16) Uani 1 1 d . . . . .
C18 C 0.4360(5) 0.9489(3) 0.3957(3) 0.0255(15) Uani 1 1 d . . . . .
C19 C 0.4805(5) 0.9231(3) 0.4385(3) 0.0240(15) Uani 1 1 d . . . . .
C20 C 0.4339(5) 0.8856(3) 0.4547(3) 0.0230(14) Uani 1 1 d . . . . .
C21 C 0.4581(5) 0.8596(3) 0.4999(3) 0.0257(15) Uani 1 1 d . . . . .
C22 C 0.4120(5) 0.8175(3) 0.4907(3) 0.0278(16) Uani 1 1 d . . . . .
C23 C 0.3583(5) 0.8192(2) 0.4404(3) 0.0254(15) Uani 1 1 d . . . . .
C24 C 0.3129(5) 0.7829(3) 0.4072(3) 0.0275(16) Uani 1 1 d . . . . .
C25 C 0.3384(6) 0.7355(3) 0.4119(3) 0.0323(17) Uani 1 1 d . . . . .
H25 H 0.378539 0.723706 0.441611 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3040(6) 0.7068(3) 0.3725(3) 0.0353(18) Uani 1 1 d . . . . .
H26 H 0.321933 0.674803 0.374554 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2441(6) 0.7234(3) 0.3302(3) 0.0317(17) Uani 1 1 d . . . . .
H27 H 0.221579 0.703374 0.302703 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2164(5) 0.7701(3) 0.3280(3) 0.0287(16) Uani 1 1 d . . . . .
C29 C 0.1162(6) 0.7350(3) 0.2147(3) 0.0376(19) Uani 1 1 d . . . . .
H29A H 0.187096 0.731718 0.225609 0.045 Uiso 1 1 calc R U . . .
H29B H 0.100977 0.746332 0.180116 0.045 Uiso 1 1 calc R U . . .
C30 C 0.0702(7) 0.6866(3) 0.2158(4) 0.050(2) Uani 1 1 d . . . . .
H30A H 0.101263 0.664295 0.197854 0.075 Uiso 1 1 calc R U . . .
H30B H 0.001166 0.688400 0.200037 0.075 Uiso 1 1 calc R U . . .
H30C H 0.078776 0.676413 0.250194 0.075 Uiso 1 1 calc R U . . .
C31 C -0.0807(6) 0.7912(3) 0.1886(3) 0.042(2) Uani 1 1 d . . . . .
H31A H -0.142971 0.782096 0.195730 0.050 Uiso 1 1 calc R U . . .
H31B H -0.062235 0.766599 0.167551 0.050 Uiso 1 1 calc R U . . .
C32 C -0.0934(9) 0.8379(4) 0.1600(4) 0.059(3) Uani 1 1 d . . . . .
H32A H -0.144714 0.834735 0.129714 0.088 Uiso 1 1 calc R U . . .
H32B H -0.032886 0.846214 0.151216 0.088 Uiso 1 1 calc R U . . .
H32C H -0.110819 0.862475 0.180810 0.088 Uiso 1 1 calc R U . . .
C33 C -0.1811(6) 0.8313(3) 0.2709(3) 0.0359(18) Uani 1 1 d . . . . .
C34 C -0.2047(6) 0.7845(3) 0.2756(4) 0.040(2) Uani 1 1 d . . . . .
H34 H -0.157178 0.763686 0.293388 0.048 Uiso 1 1 calc R U . . .
C35 C -0.2968(6) 0.7683(3) 0.2546(3) 0.042(2) Uani 1 1 d . . . . .
H35 H -0.314302 0.737178 0.260359 0.050 Uiso 1 1 calc R U . . .
C36 C -0.3627(7) 0.7978(4) 0.2254(4) 0.046(2) Uani 1 1 d . . . . .
H36 H -0.424405 0.786234 0.209015 0.056 Uiso 1 1 calc R U . . .
C37 C -0.3397(7) 0.8442(4) 0.2197(4) 0.059(3) Uani 1 1 d . . . . .
H37 H -0.386446 0.864807 0.200896 0.071 Uiso 1 1 calc R U . . .
C38 C -0.2487(7) 0.8602(3) 0.2416(4) 0.049(2) Uani 1 1 d . . . . .
H38 H -0.232095 0.891557 0.236381 0.059 Uiso 1 1 calc R U . . .
C39 C -0.2208(6) 0.8861(3) 0.3614(4) 0.040(2) Uani 1 1 d . . . . .
H39A H -0.265035 0.874573 0.330755 0.048 Uiso 1 1 calc R U . . .
H39B H -0.255097 0.910429 0.375816 0.048 Uiso 1 1 calc R U . . .
C40 C -0.1942(7) 0.8458(4) 0.3982(4) 0.057(3) Uani 1 1 d . . . . .
H40A H -0.168439 0.819829 0.382311 0.085 Uiso 1 1 calc R U . . .
H40B H -0.251898 0.835456 0.408580 0.085 Uiso 1 1 calc R U . . .
H40C H -0.145408 0.856279 0.427141 0.085 Uiso 1 1 calc R U . . .
C41 C -0.1361(5) 0.9880(3) 0.3894(3) 0.0339(18) Uani 1 1 d . . . . .
H41A H -0.199902 0.977378 0.393337 0.041 Uiso 1 1 calc R U . . .
H41B H -0.146359 1.016354 0.368573 0.041 Uiso 1 1 calc R U . . .
C42 C -0.0736(6) 1.0006(4) 0.4403(3) 0.046(2) Uani 1 1 d . . . . .
H42A H -0.011608 1.012938 0.436655 0.069 Uiso 1 1 calc R U . . .
H42B H -0.062454 0.972624 0.461192 0.069 Uiso 1 1 calc R U . . .
H42C H -0.106618 1.024182 0.455742 0.069 Uiso 1 1 calc R U . . .
C43 C 0.4086(5) 1.0468(2) 0.3057(3) 0.0255(15) Uani 1 1 d . . . . .
H43A H 0.477422 1.052012 0.306132 0.031 Uiso 1 1 calc R U . . .
H43B H 0.383588 1.075795 0.317465 0.031 Uiso 1 1 calc R U . . .
C44 C 0.3532(6) 1.0376(3) 0.2524(3) 0.0333(18) Uani 1 1 d . . . . .
H44A H 0.364434 1.063256 0.231128 0.050 Uiso 1 1 calc R U . . .
H44B H 0.284141 1.035248 0.251017 0.050 Uiso 1 1 calc R U . . .
H44C H 0.375720 1.008299 0.240744 0.050 Uiso 1 1 calc R U . . .
C45 C 0.5783(5) 0.9808(3) 0.3601(3) 0.0282(16) Uani 1 1 d . . . . .
H45A H 0.603605 1.013119 0.362563 0.034 Uiso 1 1 calc R U . . .
H45B H 0.620242 0.962128 0.386576 0.034 Uiso 1 1 calc R U . . .
C46 C 0.5815(6) 0.9608(3) 0.3105(3) 0.0354(18) Uani 1 1 d . . . . .
H46A H 0.541060 0.979695 0.284246 0.053 Uiso 1 1 calc R U . . .
H46B H 0.557240 0.928719 0.308190 0.053 Uiso 1 1 calc R U . . .
H46C H 0.648093 0.960997 0.306820 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5799(5) 0.9374(2) 0.4658(2) 0.0219(14) Uani 1 1 d . . . . .
C48 C 0.6013(6) 0.9832(3) 0.4800(3) 0.0366(19) Uani 1 1 d . . . . .
H48 H 0.552732 1.006279 0.470659 0.044 Uiso 1 1 calc R U . . .
C49 C 0.6921(6) 0.9962(3) 0.5075(3) 0.043(2) Uani 1 1 d . . . . .
H49 H 0.705710 1.027821 0.516704 0.051 Uiso 1 1 calc R U . . .
C50 C 0.7623(7) 0.9622(4) 0.5211(3) 0.046(2) Uani 1 1 d . . . . .
H50 H 0.824115 0.970567 0.540530 0.055 Uiso 1 1 calc R U . . .
C51 C 0.7439(6) 0.9164(4) 0.5068(3) 0.047(2) Uani 1 1 d . . . . .
H51 H 0.794094 0.893994 0.515513 0.057 Uiso 1 1 calc R U . . .
C52 C 0.6526(6) 0.9023(3) 0.4797(3) 0.0352(18) Uani 1 1 d . . . . .
H52 H 0.639384 0.870584 0.470937 0.042 Uiso 1 1 calc R U . . .
C53 C 0.5102(6) 0.8775(3) 0.5502(3) 0.0335(18) Uani 1 1 d . . . . .
H53A H 0.547743 0.905678 0.546219 0.040 Uiso 1 1 calc R U . . .
H53B H 0.555806 0.853470 0.567385 0.040 Uiso 1 1 calc R U . . .
C54 C 0.4385(7) 0.8893(3) 0.5812(3) 0.043(2) Uani 1 1 d . . . . .
H54A H 0.392843 0.912781 0.563933 0.064 Uiso 1 1 calc R U . . .
H54B H 0.473317 0.901713 0.613317 0.064 Uiso 1 1 calc R U . . .
H54C H 0.403367 0.861120 0.586329 0.064 Uiso 1 1 calc R U . . .
C55 C 0.4111(6) 0.7780(3) 0.5266(3) 0.0382(19) Uani 1 1 d . . . . .
H55A H 0.451799 0.786789 0.559327 0.046 Uiso 1 1 calc R U . . .
H55B H 0.440512 0.750147 0.515045 0.046 Uiso 1 1 calc R U . . .
C56 C 0.3113(8) 0.7649(3) 0.5329(4) 0.051(2) Uani 1 1 d . . . . .
H56A H 0.316980 0.739590 0.557093 0.076 Uiso 1 1 calc R U . . .
H56B H 0.271149 0.754671 0.501066 0.076 Uiso 1 1 calc R U . . .
H56C H 0.281575 0.792116 0.544687 0.076 Uiso 1 1 calc R U . . .
U2 U 0.52066(2) 0.64353(2) 0.30986(2) 0.02556(7) Uani 1 1 d . . . . .
Cl3 Cl 0.33711(13) 0.63367(6) 0.26906(7) 0.0297(4) Uani 1 1 d . . . . .
Cl4 Cl 0.70477(15) 0.65670(9) 0.34349(8) 0.0485(5) Uani 1 1 d . . . . .
N7 N 0.4700(5) 0.5782(2) 0.3649(2) 0.0350(16) Uani 1 1 d . . . . .
N8 N 0.5180(4) 0.66834(19) 0.3989(2) 0.0257(13) Uani 1 1 d . . . . .
N9 N 0.5102(4) 0.7309(2) 0.3308(2) 0.0239(13) Uani 1 1 d . . . . .
N10 N 0.4902(4) 0.7049(2) 0.2388(2) 0.0239(12) Uani 1 1 d . . . . .
N11 N 0.5834(5) 0.6201(3) 0.2336(2) 0.0342(15) Uani 1 1 d . . . . .
N12 N 0.5539(5) 0.5560(2) 0.2946(2) 0.0382(17) Uani 1 1 d . . . . .
C57 C 0.4421(7) 0.5380(3) 0.3401(3) 0.039(2) Uani 1 1 d . . . . .
C58 C 0.3650(7) 0.5154(3) 0.3561(3) 0.048(3) Uani 1 1 d . . . . .
C59 C 0.3495(7) 0.5419(3) 0.3944(3) 0.045(2) Uani 1 1 d . . . . .
C60 C 0.4186(6) 0.5797(3) 0.4015(3) 0.039(2) Uani 1 1 d . . . . .
C61 C 0.4520(6) 0.6075(2) 0.4430(3) 0.0285(16) Uani 1 1 d . . . . .
C62 C 0.5163(6) 0.6456(3) 0.4428(3) 0.0290(16) Uani 1 1 d . . . . .
C63 C 0.5739(7) 0.6701(3) 0.4841(3) 0.0357(19) Uani 1 1 d . . . . .
C64 C 0.6061(6) 0.7100(3) 0.4656(3) 0.0352(19) Uani 1 1 d . . . . .
C65 C 0.5652(6) 0.7084(3) 0.4131(3) 0.0291(16) Uani 1 1 d . . . . .
C66 C 0.5469(6) 0.7460(3) 0.3773(3) 0.0265(16) Uani 1 1 d . . . . .
C67 C 0.5502(6) 0.7925(3) 0.3894(3) 0.0311(17) Uani 1 1 d . . . . .
H67 H 0.580993 0.802198 0.421934 0.037 Uiso 1 1 calc R U . . .
C68 C 0.5088(6) 0.8250(3) 0.3544(3) 0.0309(17) Uani 1 1 d . . . . .
H68 H 0.510375 0.857271 0.362452 0.037 Uiso 1 1 calc R U . . .
C69 C 0.4645(6) 0.8097(3) 0.3069(3) 0.0275(16) Uani 1 1 d . . . . .
H69 H 0.431434 0.830984 0.282582 0.033 Uiso 1 1 calc R U . . .
C70 C 0.4696(5) 0.7633(3) 0.2962(3) 0.0251(15) Uani 1 1 d . . . . .
C71 C 0.4411(5) 0.7430(2) 0.2471(3) 0.0225(14) Uani 1 1 d . . . . .
C72 C 0.3781(5) 0.7600(3) 0.2029(3) 0.0270(16) Uani 1 1 d . . . . .
C73 C 0.3920(5) 0.7308(3) 0.1653(3) 0.0272(16) Uani 1 1 d . . . . .
C74 C 0.4678(5) 0.6991(3) 0.1878(3) 0.0258(15) Uani 1 1 d . . . . .
C75 C 0.5324(6) 0.6749(3) 0.1658(3) 0.0298(17) Uani 1 1 d . . . . .
C76 C 0.6011(6) 0.6435(3) 0.1927(3) 0.0318(18) Uani 1 1 d . . . . .
C77 C 0.6880(6) 0.6252(4) 0.1812(4) 0.049(3) Uani 1 1 d . . . . .
C78 C 0.7196(7) 0.5899(4) 0.2147(4) 0.057(3) Uani 1 1 d . . . . .
C79 C 0.6491(6) 0.5849(4) 0.2439(3) 0.046(2) Uani 1 1 d . . . . .
C80 C 0.6199(7) 0.5463(3) 0.2693(3) 0.047(2) Uani 1 1 d . . . . .
C81 C 0.6402(9) 0.4992(4) 0.2605(4) 0.063(3) Uani 1 1 d . . . . .
H81 H 0.692885 0.491427 0.246572 0.076 Uiso 1 1 calc R U . . .
C82 C 0.5827(10) 0.4649(4) 0.2724(4) 0.066(3) Uani 1 1 d . . . . .
H82 H 0.591990 0.433300 0.264224 0.079 Uiso 1 1 calc R U . . .
C83 C 0.5118(11) 0.4762(4) 0.2960(4) 0.068(4) Uani 1 1 d . . . . .
H83 H 0.470762 0.452578 0.303543 0.082 Uiso 1 1 calc R U . . .
C84 C 0.4998(8) 0.5223(3) 0.3091(3) 0.048(2) Uani 1 1 d . . . . .
C85 C 0.3114(8) 0.4720(3) 0.3345(4) 0.057(3) Uani 1 1 d . . . . .
H85A H 0.316555 0.468399 0.299822 0.069 Uiso 1 1 calc R U . . .
H85B H 0.242313 0.475576 0.334313 0.069 Uiso 1 1 calc R U . . .
C86 C 0.3507(10) 0.4284(3) 0.3636(5) 0.078(4) Uani 1 1 d . . . . .
H86A H 0.321668 0.400677 0.345300 0.118 Uiso 1 1 calc R U . . .
H86B H 0.334637 0.429102 0.395978 0.118 Uiso 1 1 calc R U . . .
H86C H 0.420872 0.427186 0.368183 0.118 Uiso 1 1 calc R U . . .
C87 C 0.2690(8) 0.5327(4) 0.4185(4) 0.056(3) Uani 1 1 d . . . . .
H87A H 0.292893 0.535220 0.454797 0.067 Uiso 1 1 calc R U . . .
H87B H 0.244985 0.500576 0.410658 0.067 Uiso 1 1 calc R U . . .
C88 C 0.1848(9) 0.5677(5) 0.4008(4) 0.071(3) Uani 1 1 d . . . . .
H88A H 0.157555 0.563552 0.365272 0.106 Uiso 1 1 calc R U . . .
H88B H 0.209043 0.599657 0.407092 0.106 Uiso 1 1 calc R U . . .
H88C H 0.134706 0.562027 0.418912 0.106 Uiso 1 1 calc R U . . .
C89 C 0.4190(7) 0.5965(3) 0.4879(3) 0.040(2) Uani 1 1 d . . . . .
C90 C 0.4524(8) 0.5583(3) 0.5171(3) 0.053(3) Uani 1 1 d . . . . .
H90 H 0.502477 0.539666 0.509996 0.063 Uiso 1 1 calc R U . . .
C91 C 0.4127(11) 0.5468(5) 0.5573(4) 0.072(4) Uani 1 1 d . . . . .
H91 H 0.436346 0.520313 0.576825 0.087 Uiso 1 1 calc R U . . .
C92 C 0.3423(11) 0.5724(5) 0.5686(4) 0.075(4) Uani 1 1 d . . . . .
H92 H 0.315628 0.563568 0.595543 0.090 Uiso 1 1 calc R U . . .
C93 C 0.3079(10) 0.6125(5) 0.5404(4) 0.073(4) Uani 1 1 d . . . . .
H93 H 0.258562 0.631356 0.548081 0.087 Uiso 1 1 calc R U . . .
C94 C 0.3483(8) 0.6234(4) 0.5016(3) 0.051(3) Uani 1 1 d . . . . .
H94 H 0.326824 0.650787 0.482983 0.061 Uiso 1 1 calc R U . . .
C95 C 0.6068(7) 0.6538(3) 0.5379(3) 0.041(2) Uani 1 1 d . . . . .
H95A H 0.587862 0.620795 0.539666 0.050 Uiso 1 1 calc R U . . .
H95B H 0.678120 0.655258 0.547709 0.050 Uiso 1 1 calc R U . . .
C96 C 0.5682(8) 0.6806(4) 0.5738(4) 0.055(3) Uani 1 1 d . . . . .
H96A H 0.498572 0.675320 0.567956 0.083 Uiso 1 1 calc R U . . .
H96B H 0.580501 0.713912 0.570127 0.083 Uiso 1 1 calc R U . . .
H96C H 0.599796 0.670577 0.607425 0.083 Uiso 1 1 calc R U . . .
C97 C 0.6769(8) 0.7443(3) 0.4931(3) 0.052(3) Uani 1 1 d . . . . .
H97A H 0.694596 0.735256 0.528439 0.063 Uiso 1 1 calc R U . . .
H97B H 0.645550 0.775298 0.490884 0.063 Uiso 1 1 calc R U . . .
C98 C 0.7667(9) 0.7483(5) 0.4747(4) 0.081(5) Uani 1 1 d . . . . .
H98A H 0.749645 0.753931 0.438920 0.122 Uiso 1 1 calc R U . . .
H98B H 0.803656 0.719280 0.481648 0.122 Uiso 1 1 calc R U . . .
H98C H 0.805674 0.774305 0.491420 0.122 Uiso 1 1 calc R U . . .
C99 C 0.3153(6) 0.8024(3) 0.1975(3) 0.0340(18) Uani 1 1 d . . . . .
H99A H 0.300571 0.809862 0.229682 0.041 Uiso 1 1 calc R U . . .
H99B H 0.253574 0.796047 0.173311 0.041 Uiso 1 1 calc R U . . .
C100 C 0.3658(7) 0.8448(3) 0.1796(4) 0.044(2) Uani 1 1 d . . . . .
H10A H 0.390815 0.835657 0.151053 0.066 Uiso 1 1 calc R U . . .
H10B H 0.419266 0.855318 0.206460 0.066 Uiso 1 1 calc R U . . .
H10C H 0.319292 0.870279 0.170087 0.066 Uiso 1 1 calc R U . . .
C101 C 0.3288(6) 0.7295(3) 0.1140(3) 0.0335(18) Uani 1 1 d . . . . .
H10D H 0.369664 0.729257 0.089715 0.040 Uiso 1 1 calc R U . . .
H10E H 0.288327 0.757887 0.108211 0.040 Uiso 1 1 calc R U . . .
C102 C 0.2651(7) 0.6871(3) 0.1063(3) 0.044(2) Uani 1 1 d . . . . .
H10F H 0.221598 0.688305 0.073280 0.067 Uiso 1 1 calc R U . . .
H10G H 0.226985 0.686429 0.131398 0.067 Uiso 1 1 calc R U . . .
H10H H 0.304983 0.658972 0.109224 0.067 Uiso 1 1 calc R U . . .
C103 C 0.5301(6) 0.6813(3) 0.1125(3) 0.040(2) Uani 1 1 d . . . . .
C104 C 0.5500(7) 0.7249(4) 0.0948(3) 0.047(2) Uani 1 1 d . . . . .
H104 H 0.562017 0.751142 0.116146 0.056 Uiso 1 1 calc R U . . .
C105 C 0.5519(8) 0.7290(4) 0.0450(4) 0.058(3) Uani 1 1 d . . . . .
H105 H 0.567205 0.758262 0.032682 0.070 Uiso 1 1 calc R U . . .
C106 C 0.5319(9) 0.6917(5) 0.0137(4) 0.067(3) Uani 1 1 d . . . . .
H106 H 0.532083 0.695316 -0.020229 0.080 Uiso 1 1 calc R U . . .
C107 C 0.5116(8) 0.6491(4) 0.0311(3) 0.058(3) Uani 1 1 d . . . . .
H107 H 0.497688 0.623438 0.008911 0.069 Uiso 1 1 calc R U . . .
C108 C 0.5111(7) 0.6429(4) 0.0795(3) 0.050(3) Uani 1 1 d . . . . .
H108 H 0.498143 0.613003 0.091146 0.060 Uiso 1 1 calc R U . . .
C109 C 0.7399(8) 0.6436(4) 0.1447(5) 0.067(4) Uani 1 1 d . . . . .
H10I H 0.789436 0.620855 0.140275 0.080 Uiso 1 1 calc R U . . .
H10J H 0.693854 0.648057 0.112314 0.080 Uiso 1 1 calc R U . . .
C110 C 0.7864(8) 0.6886(4) 0.1624(4) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.820336 0.700651 0.138232 0.095 Uiso 1 1 calc R U . . .
H11B H 0.832516 0.683927 0.194283 0.095 Uiso 1 1 calc R U . . .
H11C H 0.737021 0.711057 0.166533 0.095 Uiso 1 1 calc R U . . .
C111 C 0.8129(8) 0.5635(5) 0.2237(5) 0.073(4) Uani 1 1 d . . . . .
H11D H 0.802467 0.531235 0.233930 0.088 Uiso 1 1 calc R U . . .
H11E H 0.834924 0.561864 0.192483 0.088 Uiso 1 1 calc R U . . .
C112 C 0.8893(7) 0.5863(5) 0.2628(4) 0.066(3) Uani 1 1 d . . . . .
H11F H 0.869723 0.618248 0.268140 0.099 Uiso 1 1 calc R U . . .
H11G H 0.950145 0.586847 0.252243 0.099 Uiso 1 1 calc R U . . .
H11H H 0.898055 0.568610 0.293748 0.099 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
U1 Cl1 2.5773(19) . ?
U1 Cl2 2.586(2) . ?
U1 N3 2.587(6) . ?
U1 N5 2.610(6) . ?
U1 N6 2.610(6) . ?
U1 N4 2.615(6) . ?
U1 N2 2.637(6) . ?
U1 N1 2.644(7) . ?
U1A N1 2.187(8) . ?
U1A N2 2.329(7) . ?
U1A N6 2.473(6) . ?
U1A Cl2A 2.769(15) . ?
U1A Cl1 2.830(3) . ?
U1A N3 2.839(7) . ?
U1A N5 2.926(7) . ?
N1 C1 1.351(10) . ?
N1 C4 1.389(10) . ?
N2 C9 1.323(10) . ?
N2 C6 1.394(10) . ?
N3 C10 1.344(9) . ?
N3 C14 1.349(9) . ?
N4 C15 1.354(9) . ?
N4 C18 1.384(9) . ?
N5 C23 1.336(9) . ?
N5 C20 1.403(9) . ?
N6 C24 1.347(10) . ?
N6 C28 1.357(10) . ?
C1 C2 1.404(11) . ?
C1 C28 1.451(10) . ?
C2 C3 1.404(11) . ?
C2 C29 1.499(11) . ?
C3 C4 1.434(12) . ?
C3 C31 1.501(12) . ?
C4 C5 1.415(11) . ?
C5 C6 1.387(12) . ?
C5 C33 1.505(11) . ?
C6 C7 1.434(11) . ?
C7 C8 1.385(11) . ?
C7 C39 1.517(10) . ?
C8 C9 1.428(10) . ?
C8 C41 1.491(11) . ?
C9 C10 1.451(10) . ?
C10 C11 1.395(10) . ?
C11 C12 1.391(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.440(10) . ?
C15 C16 1.426(10) . ?
C16 C17 1.383(10) . ?
C16 C43 1.501(10) . ?
C17 C18 1.418(10) . ?
C17 C45 1.514(10) . ?
C18 C19 1.418(10) . ?
C19 C20 1.393(10) . ?
C19 C47 1.499(10) . ?
C20 C21 1.432(10) . ?
C21 C22 1.370(11) . ?
C21 C53 1.510(11) . ?
C22 C23 1.430(10) . ?
C22 C55 1.513(10) . ?
C23 C24 1.440(10) . ?
C24 C25 1.406(10) . ?
C25 C26 1.364(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(11) . ?
C27 H27 0.9500 . ?
C29 C30 1.536(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.548(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.383(12) . ?
C33 C34 1.396(11) . ?
C34 C35 1.387(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(13) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.531(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.528(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.530(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.503(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.384(11) . ?
C47 C52 1.430(10) . ?
C48 C49 1.391(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(12) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.522(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.520(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
U2 N11 2.577(6) . ?
U2 N9 2.584(6) . ?
U2 N8 2.585(6) . ?
U2 Cl4 2.600(2) . ?
U2 N10 2.606(6) . ?
U2 N12 2.608(7) . ?
U2 Cl3 2.6121(18) . ?
U2 N7 2.625(7) . ?
N7 C57 1.356(10) . ?
N7 C60 1.388(12) . ?
N8 C65 1.344(10) . ?
N8 C62 1.389(10) . ?
N9 C66 1.347(9) . ?
N9 C70 1.366(9) . ?
N10 C71 1.347(9) . ?
N10 C74 1.388(9) . ?
N11 C79 1.363(11) . ?
N11 C76 1.391(11) . ?
N12 C80 1.330(12) . ?
N12 C84 1.357(13) . ?
C57 C84 1.397(14) . ?
C57 C58 1.435(14) . ?
C58 C59 1.367(14) . ?
C58 C85 1.509(12) . ?
C59 C60 1.447(12) . ?
C59 C87 1.482(15) . ?
C60 C61 1.391(11) . ?
C61 C62 1.428(11) . ?
C61 C89 1.470(11) . ?
C62 C63 1.427(11) . ?
C63 C64 1.378(12) . ?
C63 C95 1.530(11) . ?
C64 C65 1.439(10) . ?
C64 C97 1.486(11) . ?
C65 C66 1.449(10) . ?
C66 C67 1.372(11) . ?
C67 C68 1.377(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.393(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.369(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.450(10) . ?
C71 C72 1.428(10) . ?
C72 C73 1.389(11) . ?
C72 C99 1.497(11) . ?
C73 C74 1.438(11) . ?
C73 C101 1.498(10) . ?
C74 C75 1.403(11) . ?
C75 C76 1.411(12) . ?
C75 C103 1.485(11) . ?
C76 C77 1.449(11) . ?
C77 C78 1.378(16) . ?
C77 C109 1.487(15) . ?
C78 C79 1.440(15) . ?
C78 C111 1.500(13) . ?
C79 C80 1.428(15) . ?
C80 C81 1.415(13) . ?
C81 C82 1.369(18) . ?
C81 H81 0.9500 . ?
C82 C83 1.369(18) . ?
C82 H82 0.9500 . ?
C83 C84 1.392(13) . ?
C83 H83 0.9500 . ?
C85 C86 1.524(12) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.553(16) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.378(12) . ?
C89 C94 1.392(14) . ?
C90 C91 1.405(16) . ?
C90 H90 0.9500 . ?
C91 C92 1.339(19) . ?
C91 H91 0.9500 . ?
C92 C93 1.414(19) . ?
C92 H92 0.9500 . ?
C93 C94 1.375(14) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.467(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.491(17) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.554(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.503(11) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C103 C104 1.397(13) . ?
C103 C108 1.418(12) . ?
C104 C105 1.395(13) . ?
C104 H104 0.9500 . ?
C105 C106 1.367(16) . ?
C105 H105 0.9500 . ?
C106 C107 1.369(16) . ?
C106 H106 0.9500 . ?
C107 C108 1.360(12) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.483(14) . ?
C109 H10I 0.9900 . ?
C109 H10J 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.497(15) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
Cl1 U1 Cl2 174.43(7) . . ?
Cl1 U1 N3 86.33(14) . . ?
Cl2 U1 N3 88.54(14) . . ?
Cl1 U1 N5 101.40(14) . . ?
Cl2 U1 N5 79.50(14) . . ?
N3 U1 N5 121.70(18) . . ?
Cl1 U1 N6 89.65(15) . . ?
Cl2 U1 N6 95.51(15) . . ?
N3 U1 N6 175.91(19) . . ?
N5 U1 N6 59.88(18) . . ?
Cl1 U1 N4 79.22(15) . . ?
Cl2 U1 N4 96.36(15) . . ?
N3 U1 N4 60.59(18) . . ?
N5 U1 N4 64.43(18) . . ?
N6 U1 N4 119.34(19) . . ?
Cl1 U1 N2 99.09(15) . . ?
Cl2 U1 N2 80.14(16) . . ?
N3 U1 N2 59.92(19) . . ?
N5 U1 N2 159.5(2) . . ?
N6 U1 N2 120.2(2) . . ?
N4 U1 N2 120.46(19) . . ?
Cl1 U1 N1 79.95(15) . . ?
Cl2 U1 N1 104.50(16) . . ?
N3 U1 N1 119.17(18) . . ?
N5 U1 N1 119.07(18) . . ?
N6 U1 N1 59.23(19) . . ?
N4 U1 N1 159.1(2) . . ?
N2 U1 N1 64.4(2) . . ?
N1 U1A N2 77.0(3) . . ?
N1 U1A N6 67.4(2) . . ?
N2 U1A N6 142.6(3) . . ?
N1 U1A Cl2A 144.2(4) . . ?
N2 U1A Cl2A 89.7(4) . . ?
N6 U1A Cl2A 112.5(4) . . ?
N1 U1A Cl1 82.85(19) . . ?
N2 U1A Cl1 100.11(18) . . ?
N6 U1A Cl1 86.91(17) . . ?
Cl2A U1A Cl1 132.5(4) . . ?
N1 U1A N3 127.2(2) . . ?
N2 U1A N3 59.7(2) . . ?
N6 U1A N3 155.7(2) . . ?
Cl2A U1A N3 68.3(4) . . ?
Cl1 U1A N3 77.10(15) . . ?
N1 U1A N5 124.0(2) . . ?
N2 U1A N5 158.4(2) . . ?
N6 U1A N5 56.95(19) . . ?
Cl2A U1A N5 70.3(3) . . ?
Cl1 U1A N5 88.41(16) . . ?
N3 U1A N5 103.8(2) . . ?
C1 N1 C4 104.9(6) . . ?
C1 N1 U1A 119.6(5) . . ?
C4 N1 U1A 132.1(5) . . ?
C1 N1 U1 113.9(5) . . ?
C4 N1 U1 134.3(5) . . ?
C9 N2 C6 104.6(6) . . ?
C9 N2 U1A 121.3(5) . . ?
C6 N2 U1A 119.6(5) . . ?
C9 N2 U1 113.7(5) . . ?
C6 N2 U1 130.6(5) . . ?
C10 N3 C14 118.9(6) . . ?
C10 N3 U1 121.3(5) . . ?
C14 N3 U1 119.9(5) . . ?
C10 N3 U1A 110.7(5) . . ?
C14 N3 U1A 130.3(5) . . ?
C15 N4 C18 104.4(6) . . ?
C15 N4 U1 112.8(5) . . ?
C18 N4 U1 132.7(5) . . ?
C23 N5 C20 105.3(6) . . ?
C23 N5 U1 112.8(5) . . ?
C20 N5 U1 131.5(4) . . ?
C23 N5 U1A 103.0(5) . . ?
C20 N5 U1A 138.0(4) . . ?
C24 N6 C28 119.4(6) . . ?
C24 N6 U1A 125.3(5) . . ?
C28 N6 U1A 114.1(5) . . ?
C24 N6 U1 119.9(5) . . ?
C28 N6 U1 120.7(5) . . ?
N1 C1 C2 113.6(7) . . ?
N1 C1 C28 114.7(7) . . ?
C2 C1 C28 130.1(7) . . ?
C3 C2 C1 104.7(7) . . ?
C3 C2 C29 126.8(8) . . ?
C1 C2 C29 128.5(7) . . ?
C2 C3 C4 106.7(7) . . ?
C2 C3 C31 125.2(8) . . ?
C4 C3 C31 127.8(8) . . ?
N1 C4 C5 119.5(7) . . ?
N1 C4 C3 109.5(7) . . ?
C5 C4 C3 130.4(8) . . ?
C6 C5 C4 122.8(7) . . ?
C6 C5 C33 119.2(7) . . ?
C4 C5 C33 117.9(7) . . ?
C5 C6 N2 118.9(7) . . ?
C5 C6 C7 129.0(7) . . ?
N2 C6 C7 109.9(7) . . ?
C8 C7 C6 106.6(7) . . ?
C8 C7 C39 125.9(7) . . ?
C6 C7 C39 126.9(7) . . ?
C7 C8 C9 104.4(7) . . ?
C7 C8 C41 127.6(7) . . ?
C9 C8 C41 127.9(7) . . ?
N2 C9 C8 114.0(7) . . ?
N2 C9 C10 114.9(6) . . ?
C8 C9 C10 130.3(7) . . ?
N3 C10 C11 122.0(7) . . ?
N3 C10 C9 113.7(6) . . ?
C11 C10 C9 123.9(7) . . ?
C12 C11 C10 119.0(7) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 119.0(7) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 119.3(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N3 C14 C13 121.6(7) . . ?
N3 C14 C15 114.3(6) . . ?
C13 C14 C15 123.8(6) . . ?
N4 C15 C16 112.7(6) . . ?
N4 C15 C14 115.4(6) . . ?
C16 C15 C14 131.1(6) . . ?
C17 C16 C15 104.7(6) . . ?
C17 C16 C43 127.0(7) . . ?
C15 C16 C43 128.3(7) . . ?
C16 C17 C18 107.1(6) . . ?
C16 C17 C45 125.1(7) . . ?
C18 C17 C45 127.0(7) . . ?
N4 C18 C19 118.5(6) . . ?
N4 C18 C17 110.4(6) . . ?
C19 C18 C17 130.0(7) . . ?
C20 C19 C18 121.4(7) . . ?
C20 C19 C47 120.8(6) . . ?
C18 C19 C47 117.8(6) . . ?
C19 C20 N5 118.7(6) . . ?
C19 C20 C21 130.6(7) . . ?
N5 C20 C21 109.1(6) . . ?
C22 C21 C20 106.8(6) . . ?
C22 C21 C53 125.6(7) . . ?
C20 C21 C53 126.9(7) . . ?
C21 C22 C23 106.0(6) . . ?
C21 C22 C55 128.1(7) . . ?
C23 C22 C55 125.8(7) . . ?
N5 C23 C22 112.0(6) . . ?
N5 C23 C24 116.0(7) . . ?
C22 C23 C24 131.2(7) . . ?
N6 C24 C25 121.4(7) . . ?
N6 C24 C23 113.0(6) . . ?
C25 C24 C23 125.0(7) . . ?
C26 C25 C24 118.2(7) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C27 120.9(7) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 119.1(8) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
N6 C28 C27 120.8(7) . . ?
N6 C28 C1 113.5(6) . . ?
C27 C28 C1 124.2(7) . . ?
C2 C29 C30 114.5(7) . . ?
C2 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C2 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C31 C32 112.1(8) . . ?
C3 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C3 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 118.8(8) . . ?
C38 C33 C5 120.5(8) . . ?
C34 C33 C5 120.3(8) . . ?
C35 C34 C33 120.5(8) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 119.3(8) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.5(9) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.5(9) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C33 121.1(9) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C7 C39 C40 111.9(7) . . ?
C7 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C7 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C8 C41 C42 114.0(7) . . ?
C8 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
C8 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C16 C43 C44 114.0(6) . . ?
C16 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C16 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C17 111.3(6) . . ?
C46 C45 H45A 109.4 . . ?
C17 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C17 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 119.5(7) . . ?
C48 C47 C19 121.4(7) . . ?
C52 C47 C19 119.0(7) . . ?
C47 C48 C49 121.7(8) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C50 C49 C48 118.7(9) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C51 C50 C49 121.0(8) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 121.2(8) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 117.8(8) . . ?
C51 C52 H52 121.1 . . ?
C47 C52 H52 121.1 . . ?
C21 C53 C54 110.5(7) . . ?
C21 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
C21 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 C55 C56 114.5(7) . . ?
C22 C55 H55A 108.6 . . ?
C56 C55 H55A 108.6 . . ?
C22 C55 H55B 108.6 . . ?
C56 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N11 U2 N9 119.2(2) . . ?
N11 U2 N8 161.1(2) . . ?
N9 U2 N8 60.18(18) . . ?
N11 U2 Cl4 79.43(16) . . ?
N9 U2 Cl4 83.40(15) . . ?
N8 U2 Cl4 81.77(15) . . ?
N11 U2 N10 65.2(2) . . ?
N9 U2 N10 60.49(18) . . ?
N8 U2 N10 120.18(18) . . ?
Cl4 U2 N10 98.54(15) . . ?
N11 U2 N12 60.3(2) . . ?
N9 U2 N12 172.8(2) . . ?
N8 U2 N12 117.69(19) . . ?
Cl4 U2 N12 89.50(18) . . ?
N10 U2 N12 122.13(19) . . ?
N11 U2 Cl3 96.97(15) . . ?
N9 U2 Cl3 95.61(14) . . ?
N8 U2 Cl3 101.91(14) . . ?
Cl4 U2 Cl3 175.11(7) . . ?
N10 U2 Cl3 76.86(14) . . ?
N12 U2 Cl3 91.57(17) . . ?
N11 U2 N7 119.4(2) . . ?
N9 U2 N7 121.45(19) . . ?
N8 U2 N7 64.52(19) . . ?
Cl4 U2 N7 106.70(16) . . ?
N10 U2 N7 154.8(2) . . ?
N12 U2 N7 59.6(2) . . ?
Cl3 U2 N7 77.92(16) . . ?
C57 N7 C60 104.8(7) . . ?
C57 N7 U2 113.5(5) . . ?
C60 N7 U2 132.2(5) . . ?
C65 N8 C62 104.7(6) . . ?
C65 N8 U2 113.4(5) . . ?
C62 N8 U2 136.1(5) . . ?
C66 N9 C70 117.4(6) . . ?
C66 N9 U2 119.9(5) . . ?
C70 N9 U2 122.6(5) . . ?
C71 N10 C74 105.6(6) . . ?
C71 N10 U2 114.8(4) . . ?
C74 N10 U2 130.6(5) . . ?
C79 N11 C76 106.3(7) . . ?
C79 N11 U2 112.0(5) . . ?
C76 N11 U2 135.4(5) . . ?
C80 N12 C84 122.1(8) . . ?
C80 N12 U2 117.8(6) . . ?
C84 N12 U2 120.0(6) . . ?
N7 C57 C84 116.3(9) . . ?
N7 C57 C58 112.3(8) . . ?
C84 C57 C58 130.6(8) . . ?
C59 C58 C57 105.6(8) . . ?
C59 C58 C85 127.4(10) . . ?
C57 C58 C85 127.0(10) . . ?
C58 C59 C60 107.0(9) . . ?
C58 C59 C87 122.6(9) . . ?
C60 C59 C87 130.3(9) . . ?
N7 C60 C61 119.1(8) . . ?
N7 C60 C59 109.8(8) . . ?
C61 C60 C59 129.2(9) . . ?
C60 C61 C62 122.2(7) . . ?
C60 C61 C89 117.7(7) . . ?
C62 C61 C89 120.1(7) . . ?
N8 C62 C61 120.3(7) . . ?
N8 C62 C63 110.5(7) . . ?
C61 C62 C63 128.5(7) . . ?
C64 C63 C62 106.7(7) . . ?
C64 C63 C95 124.4(7) . . ?
C62 C63 C95 128.4(7) . . ?
C63 C64 C65 105.2(7) . . ?
C63 C64 C97 127.1(7) . . ?
C65 C64 C97 127.3(7) . . ?
N8 C65 C64 112.3(7) . . ?
N8 C65 C66 116.0(6) . . ?
C64 C65 C66 129.7(7) . . ?
N9 C66 C67 122.1(7) . . ?
N9 C66 C65 112.7(6) . . ?
C67 C66 C65 124.3(7) . . ?
C66 C67 C68 120.1(7) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C69 118.6(7) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 H68 120.7 . . ?
C70 C69 C68 118.6(7) . . ?
C70 C69 H69 120.7 . . ?
C68 C69 H69 120.7 . . ?
N9 C70 C69 122.9(7) . . ?
N9 C70 C71 111.6(6) . . ?
C69 C70 C71 125.3(7) . . ?
N10 C71 C72 112.1(6) . . ?
N10 C71 C70 116.5(6) . . ?
C72 C71 C70 130.8(7) . . ?
C73 C72 C71 105.6(7) . . ?
C73 C72 C99 127.1(7) . . ?
C71 C72 C99 127.2(7) . . ?
C72 C73 C74 106.3(6) . . ?
C72 C73 C101 124.8(7) . . ?
C74 C73 C101 128.4(7) . . ?
N10 C74 C75 119.3(7) . . ?
N10 C74 C73 109.7(6) . . ?
C75 C74 C73 128.8(7) . . ?
C74 C75 C76 122.0(7) . . ?
C74 C75 C103 120.8(8) . . ?
C76 C75 C103 117.2(7) . . ?
N11 C76 C75 120.3(7) . . ?
N11 C76 C77 109.6(8) . . ?
C75 C76 C77 129.6(8) . . ?
C78 C77 C76 106.1(9) . . ?
C78 C77 C109 125.8(9) . . ?
C76 C77 C109 127.7(10) . . ?
C77 C78 C79 107.0(8) . . ?
C77 C78 C111 128.2(11) . . ?
C79 C78 C111 124.5(11) . . ?
N11 C79 C80 114.4(8) . . ?
N11 C79 C78 110.1(9) . . ?
C80 C79 C78 132.9(9) . . ?
N12 C80 C81 119.4(11) . . ?
N12 C80 C79 115.2(8) . . ?
C81 C80 C79 124.0(10) . . ?
C82 C81 C80 119.0(11) . . ?
C82 C81 H81 120.5 . . ?
C80 C81 H81 120.5 . . ?
C81 C82 C83 119.8(10) . . ?
C81 C82 H82 120.1 . . ?
C83 C82 H82 120.1 . . ?
C82 C83 C84 120.1(12) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
N12 C84 C83 119.0(11) . . ?
N12 C84 C57 114.3(8) . . ?
C83 C84 C57 126.5(11) . . ?
C58 C85 C86 112.3(8) . . ?
C58 C85 H85A 109.2 . . ?
C86 C85 H85A 109.2 . . ?
C58 C85 H85B 109.2 . . ?
C86 C85 H85B 109.2 . . ?
H85A C85 H85B 107.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C59 C87 C88 111.5(8) . . ?
C59 C87 H87A 109.3 . . ?
C88 C87 H87A 109.3 . . ?
C59 C87 H87B 109.3 . . ?
C88 C87 H87B 109.3 . . ?
H87A C87 H87B 108.0 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C94 116.9(9) . . ?
C90 C89 C61 122.4(9) . . ?
C94 C89 C61 120.6(8) . . ?
C89 C90 C91 120.4(12) . . ?
C89 C90 H90 119.8 . . ?
C91 C90 H90 119.8 . . ?
C92 C91 C90 121.6(12) . . ?
C92 C91 H91 119.2 . . ?
C90 C91 H91 119.2 . . ?
C91 C92 C93 119.7(11) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C94 C93 C92 117.7(14) . . ?
C94 C93 H93 121.1 . . ?
C92 C93 H93 121.1 . . ?
C93 C94 C89 123.5(11) . . ?
C93 C94 H94 118.2 . . ?
C89 C94 H94 118.2 . . ?
C96 C95 C63 115.4(8) . . ?
C96 C95 H95A 108.4 . . ?
C63 C95 H95A 108.4 . . ?
C96 C95 H95B 108.4 . . ?
C63 C95 H95B 108.4 . . ?
H95A C95 H95B 107.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C64 C97 C98 114.1(9) . . ?
C64 C97 H97A 108.7 . . ?
C98 C97 H97A 108.7 . . ?
C64 C97 H97B 108.7 . . ?
C98 C97 H97B 108.7 . . ?
H97A C97 H97B 107.6 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C72 C99 C100 110.9(7) . . ?
C72 C99 H99A 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C72 C99 H99B 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 108.1 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C73 C101 C102 111.3(6) . . ?
C73 C101 H10D 109.4 . . ?
C102 C101 H10D 109.4 . . ?
C73 C101 H10E 109.4 . . ?
C102 C101 H10E 109.4 . . ?
H10D C101 H10E 108.0 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C104 C103 C108 119.3(8) . . ?
C104 C103 C75 120.2(8) . . ?
C108 C103 C75 120.4(8) . . ?
C105 C104 C103 118.7(9) . . ?
C105 C104 H104 120.7 . . ?
C103 C104 H104 120.7 . . ?
C106 C105 C104 120.9(10) . . ?
C106 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C105 C106 C107 120.3(9) . . ?
C105 C106 H106 119.8 . . ?
C107 C106 H106 119.8 . . ?
C108 C107 C106 121.1(10) . . ?
C108 C107 H107 119.5 . . ?
C106 C107 H107 119.5 . . ?
C107 C108 C103 119.7(10) . . ?
C107 C108 H108 120.2 . . ?
C103 C108 H108 120.2 . . ?
C110 C109 C77 109.7(9) . . ?
C110 C109 H10I 109.7 . . ?
C77 C109 H10I 109.7 . . ?
C110 C109 H10J 109.7 . . ?
C77 C109 H10J 109.7 . . ?
H10I C109 H10J 108.2 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 C78 111.5(9) . . ?
C112 C111 H11D 109.3 . . ?
C78 C111 H11D 109.3 . . ?
C112 C111 H11E 109.3 . . ?
C78 C111 H11E 109.3 . . ?
H11D C111 H11E 108.0 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C4 N1 C1 C2 7.8(9) . . . . ?
U1A N1 C1 C2 -153.7(5) . . . . ?
U1 N1 C1 C2 -147.5(5) . . . . ?
C4 N1 C1 C28 -159.5(7) . . . . ?
U1A N1 C1 C28 39.0(9) . . . . ?
U1 N1 C1 C28 45.3(8) . . . . ?
N1 C1 C2 C3 -4.2(9) . . . . ?
C28 C1 C2 C3 160.7(8) . . . . ?
N1 C1 C2 C29 175.1(7) . . . . ?
C28 C1 C2 C29 -20.1(14) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C29 C2 C3 C4 179.5(7) . . . . ?
C1 C2 C3 C31 172.6(7) . . . . ?
C29 C2 C3 C31 -6.7(13) . . . . ?
C1 N1 C4 C5 163.1(7) . . . . ?
U1A N1 C4 C5 -38.6(10) . . . . ?
U1 N1 C4 C5 -49.2(10) . . . . ?
C1 N1 C4 C3 -8.3(8) . . . . ?
U1A N1 C4 C3 150.0(6) . . . . ?
U1 N1 C4 C3 139.4(6) . . . . ?
C2 C3 C4 N1 6.0(9) . . . . ?
C31 C3 C4 N1 -167.6(8) . . . . ?
C2 C3 C4 C5 -164.2(8) . . . . ?
C31 C3 C4 C5 22.2(13) . . . . ?
N1 C4 C5 C6 25.2(11) . . . . ?
C3 C4 C5 C6 -165.5(8) . . . . ?
N1 C4 C5 C33 -151.3(7) . . . . ?
C3 C4 C5 C33 18.0(12) . . . . ?
C4 C5 C6 N2 26.7(11) . . . . ?
C33 C5 C6 N2 -156.9(7) . . . . ?
C4 C5 C6 C7 -171.8(8) . . . . ?
C33 C5 C6 C7 4.6(13) . . . . ?
C9 N2 C6 C5 157.5(7) . . . . ?
U1A N2 C6 C5 -62.6(9) . . . . ?
U1 N2 C6 C5 -62.3(10) . . . . ?
C9 N2 C6 C7 -7.3(8) . . . . ?
U1A N2 C6 C7 132.6(6) . . . . ?
U1 N2 C6 C7 132.9(6) . . . . ?
C5 C6 C7 C8 -156.2(8) . . . . ?
N2 C6 C7 C8 6.6(9) . . . . ?
C5 C6 C7 C39 32.7(14) . . . . ?
N2 C6 C7 C39 -164.5(8) . . . . ?
C6 C7 C8 C9 -3.1(8) . . . . ?
C39 C7 C8 C9 168.1(8) . . . . ?
C6 C7 C8 C41 -178.5(8) . . . . ?
C39 C7 C8 C41 -7.4(13) . . . . ?
C6 N2 C9 C8 5.5(9) . . . . ?
U1A N2 C9 C8 -133.5(6) . . . . ?
U1 N2 C9 C8 -142.4(5) . . . . ?
C6 N2 C9 C10 -166.1(6) . . . . ?
U1A N2 C9 C10 54.8(8) . . . . ?
U1 N2 C9 C10 45.9(8) . . . . ?
C7 C8 C9 N2 -1.5(9) . . . . ?
C41 C8 C9 N2 173.9(7) . . . . ?
C7 C8 C9 C10 168.5(8) . . . . ?
C41 C8 C9 C10 -16.1(13) . . . . ?
C14 N3 C10 C11 -0.2(10) . . . . ?
U1 N3 C10 C11 -179.4(5) . . . . ?
U1A N3 C10 C11 -177.0(6) . . . . ?
C14 N3 C10 C9 172.3(6) . . . . ?
U1 N3 C10 C9 -6.9(8) . . . . ?
U1A N3 C10 C9 -4.5(7) . . . . ?
N2 C9 C10 N3 -26.6(9) . . . . ?
C8 C9 C10 N3 163.4(7) . . . . ?
N2 C9 C10 C11 145.7(7) . . . . ?
C8 C9 C10 C11 -24.3(13) . . . . ?
N3 C10 C11 C12 3.9(11) . . . . ?
C9 C10 C11 C12 -167.8(7) . . . . ?
C10 C11 C12 C13 -2.8(11) . . . . ?
C11 C12 C13 C14 -1.7(11) . . . . ?
C10 N3 C14 C13 -4.5(10) . . . . ?
U1 N3 C14 C13 174.7(5) . . . . ?
U1A N3 C14 C13 171.5(5) . . . . ?
C10 N3 C14 C15 169.5(6) . . . . ?
U1 N3 C14 C15 -11.3(8) . . . . ?
U1A N3 C14 C15 -14.4(9) . . . . ?
C12 C13 C14 N3 5.5(11) . . . . ?
C12 C13 C14 C15 -168.0(7) . . . . ?
C18 N4 C15 C16 6.4(8) . . . . ?
U1 N4 C15 C16 -143.7(5) . . . . ?
C18 N4 C15 C14 -164.9(6) . . . . ?
U1 N4 C15 C14 45.1(7) . . . . ?
N3 C14 C15 N4 -23.2(9) . . . . ?
C13 C14 C15 N4 150.7(7) . . . . ?
N3 C14 C15 C16 167.5(7) . . . . ?
C13 C14 C15 C16 -18.6(13) . . . . ?
N4 C15 C16 C17 -1.9(9) . . . . ?
C14 C15 C16 C17 167.7(8) . . . . ?
N4 C15 C16 C43 174.4(7) . . . . ?
C14 C15 C16 C43 -16.1(13) . . . . ?
C15 C16 C17 C18 -3.5(8) . . . . ?
C43 C16 C17 C18 -179.8(7) . . . . ?
C15 C16 C17 C45 166.5(7) . . . . ?
C43 C16 C17 C45 -9.9(12) . . . . ?
C15 N4 C18 C19 160.6(7) . . . . ?
U1 N4 C18 C19 -58.2(9) . . . . ?
C15 N4 C18 C17 -8.5(8) . . . . ?
U1 N4 C18 C17 132.7(6) . . . . ?
C16 C17 C18 N4 7.7(9) . . . . ?
C45 C17 C18 N4 -162.0(7) . . . . ?
C16 C17 C18 C19 -159.8(8) . . . . ?
C45 C17 C18 C19 30.5(13) . . . . ?
N4 C18 C19 C20 27.9(10) . . . . ?
C17 C18 C19 C20 -165.5(7) . . . . ?
N4 C18 C19 C47 -152.5(7) . . . . ?
C17 C18 C19 C47 14.1(11) . . . . ?
C18 C19 C20 N5 26.7(10) . . . . ?
C47 C19 C20 N5 -152.9(6) . . . . ?
C18 C19 C20 C21 -169.4(7) . . . . ?
C47 C19 C20 C21 11.0(12) . . . . ?
C23 N5 C20 C19 158.3(7) . . . . ?
U1 N5 C20 C19 -60.6(9) . . . . ?
U1A N5 C20 C19 -70.8(9) . . . . ?
C23 N5 C20 C21 -8.8(8) . . . . ?
U1 N5 C20 C21 132.3(5) . . . . ?
U1A N5 C20 C21 122.1(6) . . . . ?
C19 C20 C21 C22 -158.5(8) . . . . ?
N5 C20 C21 C22 6.5(8) . . . . ?
C19 C20 C21 C53 30.7(12) . . . . ?
N5 C20 C21 C53 -164.2(7) . . . . ?
C20 C21 C22 C23 -1.7(8) . . . . ?
C53 C21 C22 C23 169.3(7) . . . . ?
C20 C21 C22 C55 -177.8(7) . . . . ?
C53 C21 C22 C55 -6.9(13) . . . . ?
C20 N5 C23 C22 7.9(8) . . . . ?
U1 N5 C23 C22 -141.4(5) . . . . ?
U1A N5 C23 C22 -140.9(5) . . . . ?
C20 N5 C23 C24 -163.1(6) . . . . ?
U1 N5 C23 C24 47.6(7) . . . . ?
U1A N5 C23 C24 48.1(7) . . . . ?
C21 C22 C23 N5 -4.0(9) . . . . ?
C55 C22 C23 N5 172.2(7) . . . . ?
C21 C22 C23 C24 165.2(8) . . . . ?
C55 C22 C23 C24 -18.5(13) . . . . ?
C28 N6 C24 C25 -2.0(11) . . . . ?
U1A N6 C24 C25 164.4(6) . . . . ?
U1 N6 C24 C25 177.7(6) . . . . ?
C28 N6 C24 C23 169.0(7) . . . . ?
U1A N6 C24 C23 -24.6(9) . . . . ?
U1 N6 C24 C23 -11.3(8) . . . . ?
N5 C23 C24 N6 -24.5(10) . . . . ?
C22 C23 C24 N6 166.6(8) . . . . ?
N5 C23 C24 C25 146.1(8) . . . . ?
C22 C23 C24 C25 -22.8(13) . . . . ?
N6 C24 C25 C26 3.7(12) . . . . ?
C23 C24 C25 C26 -166.2(8) . . . . ?
C24 C25 C26 C27 -1.9(13) . . . . ?
C25 C26 C27 C28 -1.5(13) . . . . ?
C24 N6 C28 C27 -1.4(11) . . . . ?
U1A N6 C28 C27 -169.3(6) . . . . ?
U1 N6 C28 C27 178.9(6) . . . . ?
C24 N6 C28 C1 165.2(7) . . . . ?
U1A N6 C28 C1 -2.7(8) . . . . ?
U1 N6 C28 C1 -14.5(9) . . . . ?
C26 C27 C28 N6 3.2(12) . . . . ?
C26 C27 C28 C1 -162.0(8) . . . . ?
N1 C1 C28 N6 -21.0(10) . . . . ?
C2 C1 C28 N6 174.3(8) . . . . ?
N1 C1 C28 C27 145.2(8) . . . . ?
C2 C1 C28 C27 -19.5(13) . . . . ?
C3 C2 C29 C30 -75.6(11) . . . . ?
C1 C2 C29 C30 105.3(10) . . . . ?
C2 C3 C31 C32 -112.9(10) . . . . ?
C4 C3 C31 C32 59.6(12) . . . . ?
C6 C5 C33 C38 65.5(12) . . . . ?
C4 C5 C33 C38 -117.9(9) . . . . ?
C6 C5 C33 C34 -122.7(9) . . . . ?
C4 C5 C33 C34 54.0(12) . . . . ?
C38 C33 C34 C35 -5.3(14) . . . . ?
C5 C33 C34 C35 -177.3(8) . . . . ?
C33 C34 C35 C36 5.6(14) . . . . ?
C34 C35 C36 C37 -4.5(15) . . . . ?
C35 C36 C37 C38 3.2(17) . . . . ?
C36 C37 C38 C33 -2.9(18) . . . . ?
C34 C33 C38 C37 4.0(16) . . . . ?
C5 C33 C38 C37 175.9(10) . . . . ?
C8 C7 C39 C40 -109.2(10) . . . . ?
C6 C7 C39 C40 60.2(12) . . . . ?
C7 C8 C41 C42 118.1(9) . . . . ?
C9 C8 C41 C42 -56.3(11) . . . . ?
C17 C16 C43 C44 117.2(8) . . . . ?
C15 C16 C43 C44 -58.2(10) . . . . ?
C16 C17 C45 C46 -66.9(10) . . . . ?
C18 C17 C45 C46 101.1(9) . . . . ?
C20 C19 C47 C48 -129.2(8) . . . . ?
C18 C19 C47 C48 51.2(10) . . . . ?
C20 C19 C47 C52 47.4(10) . . . . ?
C18 C19 C47 C52 -132.2(7) . . . . ?
C52 C47 C48 C49 0.1(12) . . . . ?
C19 C47 C48 C49 176.7(7) . . . . ?
C47 C48 C49 C50 -0.4(13) . . . . ?
C48 C49 C50 C51 1.5(14) . . . . ?
C49 C50 C51 C52 -2.5(14) . . . . ?
C50 C51 C52 C47 2.2(13) . . . . ?
C48 C47 C52 C51 -1.0(11) . . . . ?
C19 C47 C52 C51 -177.7(7) . . . . ?
C22 C21 C53 C54 -70.2(10) . . . . ?
C20 C21 C53 C54 98.9(9) . . . . ?
C21 C22 C55 C56 120.2(9) . . . . ?
C23 C22 C55 C56 -55.2(11) . . . . ?
C60 N7 C57 C84 -164.9(7) . . . . ?
U2 N7 C57 C84 44.3(8) . . . . ?
C60 N7 C57 C58 6.6(9) . . . . ?
U2 N7 C57 C58 -144.2(5) . . . . ?
N7 C57 C58 C59 -3.6(9) . . . . ?
C84 C57 C58 C59 166.3(9) . . . . ?
N7 C57 C58 C85 175.5(8) . . . . ?
C84 C57 C58 C85 -14.5(14) . . . . ?
C57 C58 C59 C60 -0.9(9) . . . . ?
C85 C58 C59 C60 180.0(8) . . . . ?
C57 C58 C59 C87 174.2(8) . . . . ?
C85 C58 C59 C87 -4.9(14) . . . . ?
C57 N7 C60 C61 159.0(7) . . . . ?
U2 N7 C60 C61 -58.2(10) . . . . ?
C57 N7 C60 C59 -7.0(9) . . . . ?
U2 N7 C60 C59 135.8(6) . . . . ?
C58 C59 C60 N7 5.0(10) . . . . ?
C87 C59 C60 N7 -169.6(8) . . . . ?
C58 C59 C60 C61 -159.2(9) . . . . ?
C87 C59 C60 C61 26.1(15) . . . . ?
N7 C60 C61 C62 21.1(12) . . . . ?
C59 C60 C61 C62 -175.9(8) . . . . ?
N7 C60 C61 C89 -158.7(8) . . . . ?
C59 C60 C61 C89 4.3(13) . . . . ?
C65 N8 C62 C61 164.4(7) . . . . ?
U2 N8 C62 C61 -45.7(11) . . . . ?
C65 N8 C62 C63 -7.2(9) . . . . ?
U2 N8 C62 C63 142.7(6) . . . . ?
C60 C61 C62 N8 26.3(12) . . . . ?
C89 C61 C62 N8 -153.9(7) . . . . ?
C60 C61 C62 C63 -163.8(8) . . . . ?
C89 C61 C62 C63 16.0(13) . . . . ?
N8 C62 C63 C64 4.1(10) . . . . ?
C61 C62 C63 C64 -166.7(8) . . . . ?
N8 C62 C63 C95 -168.5(9) . . . . ?
C61 C62 C63 C95 20.8(15) . . . . ?
C62 C63 C64 C65 0.6(10) . . . . ?
C95 C63 C64 C65 173.6(8) . . . . ?
C62 C63 C64 C97 -173.0(9) . . . . ?
C95 C63 C64 C97 -0.1(16) . . . . ?
C62 N8 C65 C64 7.7(9) . . . . ?
U2 N8 C65 C64 -150.0(6) . . . . ?
C62 N8 C65 C66 -157.6(7) . . . . ?
U2 N8 C65 C66 44.7(8) . . . . ?
C63 C64 C65 N8 -5.4(10) . . . . ?
C97 C64 C65 N8 168.2(9) . . . . ?
C63 C64 C65 C66 157.4(9) . . . . ?
C97 C64 C65 C66 -29.0(16) . . . . ?
C70 N9 C66 C67 -4.5(11) . . . . ?
U2 N9 C66 C67 174.6(6) . . . . ?
C70 N9 C66 C65 165.1(7) . . . . ?
U2 N9 C66 C65 -15.7(9) . . . . ?
N8 C65 C66 N9 -19.6(10) . . . . ?
C64 C65 C66 N9 178.1(8) . . . . ?
N8 C65 C66 C67 149.7(8) . . . . ?
C64 C65 C66 C67 -12.5(14) . . . . ?
N9 C66 C67 C68 4.9(12) . . . . ?
C65 C66 C67 C68 -163.5(8) . . . . ?
C66 C67 C68 C69 -0.3(12) . . . . ?
C67 C68 C69 C70 -4.3(11) . . . . ?
C66 N9 C70 C69 -0.4(11) . . . . ?
U2 N9 C70 C69 -179.5(5) . . . . ?
C66 N9 C70 C71 174.8(6) . . . . ?
U2 N9 C70 C71 -4.3(8) . . . . ?
C68 C69 C70 N9 4.8(11) . . . . ?
C68 C69 C70 C71 -169.7(7) . . . . ?
C74 N10 C71 C72 6.3(8) . . . . ?
U2 N10 C71 C72 -144.5(5) . . . . ?
C74 N10 C71 C70 -165.6(6) . . . . ?
U2 N10 C71 C70 43.6(7) . . . . ?
N9 C70 C71 N10 -26.2(9) . . . . ?
C69 C70 C71 N10 148.8(7) . . . . ?
N9 C70 C71 C72 163.8(7) . . . . ?
C69 C70 C71 C72 -21.2(12) . . . . ?
N10 C71 C72 C73 -1.5(8) . . . . ?
C70 C71 C72 C73 168.9(7) . . . . ?
N10 C71 C72 C99 -177.6(7) . . . . ?
C70 C71 C72 C99 -7.2(13) . . . . ?
C71 C72 C73 C74 -3.8(8) . . . . ?
C99 C72 C73 C74 172.3(7) . . . . ?
C71 C72 C73 C101 168.3(7) . . . . ?
C99 C72 C73 C101 -15.6(12) . . . . ?
C71 N10 C74 C75 155.6(7) . . . . ?
U2 N10 C74 C75 -60.1(9) . . . . ?
C71 N10 C74 C73 -8.7(8) . . . . ?
U2 N10 C74 C73 135.7(5) . . . . ?
C72 C73 C74 N10 7.9(8) . . . . ?
C101 C73 C74 N10 -163.8(7) . . . . ?
C72 C73 C74 C75 -154.4(7) . . . . ?
C101 C73 C74 C75 33.9(12) . . . . ?
N10 C74 C75 C76 21.6(11) . . . . ?
C73 C74 C75 C76 -177.5(7) . . . . ?
N10 C74 C75 C103 -159.0(7) . . . . ?
C73 C74 C75 C103 1.9(12) . . . . ?
C79 N11 C76 C75 165.4(7) . . . . ?
U2 N11 C76 C75 -46.2(10) . . . . ?
C79 N11 C76 C77 -6.9(9) . . . . ?
U2 N11 C76 C77 141.5(6) . . . . ?
C74 C75 C76 N11 27.6(11) . . . . ?
C103 C75 C76 N11 -151.8(7) . . . . ?
C74 C75 C76 C77 -161.8(8) . . . . ?
C103 C75 C76 C77 18.8(12) . . . . ?
N11 C76 C77 C78 1.8(9) . . . . ?
C75 C76 C77 C78 -169.6(8) . . . . ?
N11 C76 C77 C109 -171.9(8) . . . . ?
C75 C76 C77 C109 16.6(14) . . . . ?
C76 C77 C78 C79 3.8(10) . . . . ?
C109 C77 C78 C79 177.7(8) . . . . ?
C76 C77 C78 C111 -171.3(9) . . . . ?
C109 C77 C78 C111 2.6(16) . . . . ?
C76 N11 C79 C80 -154.9(7) . . . . ?
U2 N11 C79 C80 48.5(8) . . . . ?
C76 N11 C79 C78 9.3(9) . . . . ?
U2 N11 C79 C78 -147.3(6) . . . . ?
C77 C78 C79 N11 -8.4(10) . . . . ?
C111 C78 C79 N11 166.9(9) . . . . ?
C77 C78 C79 C80 151.9(10) . . . . ?
C111 C78 C79 C80 -32.8(16) . . . . ?
C84 N12 C80 C81 -5.2(13) . . . . ?
U2 N12 C80 C81 179.8(6) . . . . ?
C84 N12 C80 C79 161.4(8) . . . . ?
U2 N12 C80 C79 -13.6(10) . . . . ?
N11 C79 C80 N12 -23.3(11) . . . . ?
C78 C79 C80 N12 177.0(9) . . . . ?
N11 C79 C80 C81 142.6(9) . . . . ?
C78 C79 C80 C81 -17.0(16) . . . . ?
N12 C80 C81 C82 8.6(14) . . . . ?
C79 C80 C81 C82 -156.7(10) . . . . ?
C80 C81 C82 C83 -5.2(16) . . . . ?
C81 C82 C83 C84 -1.6(16) . . . . ?
C80 N12 C84 C83 -1.7(13) . . . . ?
U2 N12 C84 C83 173.3(7) . . . . ?
C80 N12 C84 C57 173.1(7) . . . . ?
U2 N12 C84 C57 -12.0(10) . . . . ?
C82 C83 C84 N12 5.2(15) . . . . ?
C82 C83 C84 C57 -168.8(10) . . . . ?
N7 C57 C84 N12 -22.0(11) . . . . ?
C58 C57 C84 N12 168.4(8) . . . . ?
N7 C57 C84 C83 152.3(10) . . . . ?
C58 C57 C84 C83 -17.3(16) . . . . ?
C59 C58 C85 C86 -83.7(14) . . . . ?
C57 C58 C85 C86 97.4(13) . . . . ?
C58 C59 C87 C88 -102.5(11) . . . . ?
C60 C59 C87 C88 71.4(12) . . . . ?
C60 C61 C89 C90 73.3(11) . . . . ?
C62 C61 C89 C90 -106.5(10) . . . . ?
C60 C61 C89 C94 -103.5(10) . . . . ?
C62 C61 C89 C94 76.6(11) . . . . ?
C94 C89 C90 C91 2.6(13) . . . . ?
C61 C89 C90 C91 -174.4(8) . . . . ?
C89 C90 C91 C92 -0.3(16) . . . . ?
C90 C91 C92 C93 -1.3(17) . . . . ?
C91 C92 C93 C94 0.7(16) . . . . ?
C92 C93 C94 C89 1.7(15) . . . . ?
C90 C89 C94 C93 -3.3(14) . . . . ?
C61 C89 C94 C93 173.8(9) . . . . ?
C64 C63 C95 C96 73.5(13) . . . . ?
C62 C63 C95 C96 -115.1(11) . . . . ?
C63 C64 C97 C98 117.3(11) . . . . ?
C65 C64 C97 C98 -54.9(14) . . . . ?
C73 C72 C99 C100 -79.1(10) . . . . ?
C71 C72 C99 C100 96.2(9) . . . . ?
C72 C73 C101 C102 -105.0(9) . . . . ?
C74 C73 C101 C102 65.2(11) . . . . ?
C74 C75 C103 C104 63.0(11) . . . . ?
C76 C75 C103 C104 -117.6(9) . . . . ?
C74 C75 C103 C108 -119.3(10) . . . . ?
C76 C75 C103 C108 60.1(11) . . . . ?
C108 C103 C104 C105 -0.9(14) . . . . ?
C75 C103 C104 C105 176.9(9) . . . . ?
C103 C104 C105 C106 1.9(16) . . . . ?
C104 C105 C106 C107 -1.4(19) . . . . ?
C105 C106 C107 C108 -0.2(19) . . . . ?
C106 C107 C108 C103 1.2(17) . . . . ?
C104 C103 C108 C107 -0.6(15) . . . . ?
C75 C103 C108 C107 -178.4(9) . . . . ?
C78 C77 C109 C110 -102.8(12) . . . . ?
C76 C77 C109 C110 69.8(13) . . . . ?
C77 C78 C111 C112 90.9(14) . . . . ?
C79 C78 C111 C112 -83.4(15) . . . . ?
 
_refine_diff_density_max    3.345
_refine_diff_density_min   -1.642
_refine_diff_density_rms    0.152




