# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

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

data_dko-2-391
_database_code_depnum_ccdc_archive 'CCDC 1499170'

_audit_update_record             
;
2016-08-15 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_publcif_datablock.id            {9ba208f1-6810-4a5c-bd6e-fc9f68d8179a}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H15 Br O2'
_chemical_formula_sum            'C16 H15 Br O2'
_chemical_formula_weight         319.19
_chemical_absolute_configuration rmad

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.2401(6)
_cell_length_b                   7.48163(17)
_cell_length_c                   19.9656(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.461(3)
_cell_angle_gamma                90.00
_cell_volume                     2782.94(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    5612
_cell_measurement_theta_min      4.5450
_cell_measurement_theta_max      75.5620

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    3.983
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
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_special_details           ?

_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1333
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -15.00   1.00    6.71    --  -41.76 -57.00 -30.00   95
  2  ω    -63.00  30.00   1.00    6.71    --  -41.76  57.00 120.00   93
  3  ω     11.00 115.00   1.00    6.71    --   41.76  77.00-150.00  104
  4  ω     52.00  98.00   1.00    6.71    --   41.76-125.00 -90.00   46
  5  ω      6.00  34.00   1.00    6.71    --   41.76 -99.00 -30.00   28
  6  ω     38.00  65.00   1.00    6.71    --   41.76  37.00 -30.00   27
  7  ω     28.00 104.00   1.00   26.84    --  110.51 -94.00-120.00   76
  8  ω    104.00 178.00   1.00   26.84    --  110.51  30.00 -60.00   74
  9  ω     39.00 136.00   1.00   26.84    --  110.51 -45.00-150.00   97
 10  ω     41.00 119.00   1.00   26.84    --  110.51-125.00 120.00   78
 11  ω     85.00 177.00   1.00   26.84    --  110.51  30.00  30.00   92
 12  ω     70.00 105.00   1.00   26.84    --  110.51 -94.00 -60.00   35
 13  ω    140.00 177.00   1.00   26.84    --  110.51  30.00-120.00   37
 14  ω     38.00  82.00   1.00   26.84    --  110.51 -45.00  60.00   44
 15  ω    150.00 177.00   1.00   26.84    --  110.51  61.00-180.00   27
 16  ω     90.00 131.00   1.00   26.84    --  110.51  61.00-180.00   41
 17  ω     75.00 139.00   1.00   26.84    --  110.51 -61.00  60.00   64
 18  ω     85.00 112.00   1.00   26.84    --  110.51-125.00-150.00   27
 19  ω     43.00  97.00   1.00   26.84    --  110.51 -61.00 -30.00   54
;
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9198
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.57
_diffrn_reflns_theta_max         75.93
_reflns_number_total             4551
_reflns_number_gt                4302
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0491P)²+2.6576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(18)
_refine_ls_number_reflns         4551
_refine_ls_number_parameters     345
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.60960(3) 1.53260(5) 0.99162(2) 0.04395(12) Uani 1 1 d . . .
O1 O 0.53327(14) 0.6434(4) 0.80382(14) 0.0333(6) Uani 1 1 d . . .
O2 O 0.41814(14) 0.5570(4) 0.77442(15) 0.0394(6) Uani 1 1 d . . .
H2 H 0.4338 0.4829 0.7502 0.059 Uiso 1 1 calc R . .
C1 C 0.44482(18) 0.8014(5) 0.84647(17) 0.0260(7) Uani 1 1 d . . .
C2 C 0.47241(18) 0.9484(5) 0.88262(16) 0.0241(7) Uani 1 1 d . . .
C3 C 0.3591(2) 1.1556(6) 0.85260(19) 0.0318(8) Uani 1 1 d . . .
H3 H 0.3815 1.2765 0.8627 0.038 Uiso 1 1 calc R . .
C4 C 0.40077(17) 1.0026(5) 0.89567(15) 0.0251(7) Uani 1 1 d . . .
H4 H 0.3988 1.0003 0.9452 0.030 Uiso 1 1 calc R . .
C5 C 0.2806(2) 1.1421(7) 0.8581(2) 0.0416(10) Uani 1 1 d . . .
H5A H 0.2533 1.2511 0.8398 0.050 Uiso 1 1 calc R . .
H5B H 0.2786 1.1243 0.9067 0.050 Uiso 1 1 calc R . .
C6 C 0.2509(2) 0.9771(6) 0.8135(2) 0.0370(9) Uani 1 1 d . . .
H6A H 0.2341 0.8845 0.8412 0.044 Uiso 1 1 calc R . .
H6B H 0.2107 1.0107 0.7739 0.044 Uiso 1 1 calc R . .
C7 C 0.36868(18) 0.8327(5) 0.85216(17) 0.0257(7) Uani 1 1 d . . .
H7 H 0.3486 0.7388 0.8777 0.031 Uiso 1 1 calc R . .
C8 C 0.31620(17) 0.9112(6) 0.78867(16) 0.0284(7) Uani 1 1 d . . .
H8 H 0.3045 0.8315 0.7472 0.034 Uiso 1 1 calc R . .
C9 C 0.35185(19) 1.0881(5) 0.77864(17) 0.0293(7) Uani 1 1 d . . .
H9A H 0.3205 1.1653 0.7434 0.035 Uiso 1 1 calc R . .
H9B H 0.3989 1.0715 0.7677 0.035 Uiso 1 1 calc R . .
C10 C 0.4709(2) 0.6618(5) 0.80683(18) 0.0279(7) Uani 1 1 d . . .
C11 C 0.54147(17) 1.0402(5) 0.90199(14) 0.0239(6) Uani 1 1 d . . .
C12 C 0.6059(2) 0.9644(5) 0.89534(18) 0.0299(8) Uani 1 1 d . . .
H12 H 0.6055 0.8492 0.8752 0.036 Uiso 1 1 calc R . .
C13 C 0.66999(19) 1.0554(6) 0.91776(18) 0.0352(9) Uani 1 1 d . . .
H13 H 0.7134 1.0008 0.9138 0.042 Uiso 1 1 calc R . .
C14 C 0.6719(2) 1.2264(6) 0.94613(18) 0.0328(8) Uani 1 1 d . . .
H14 H 0.7160 1.2888 0.9613 0.039 Uiso 1 1 calc R . .
C15 C 0.6088(2) 1.3024(5) 0.95168(17) 0.0300(8) Uani 1 1 d . . .
C16 C 0.54333(19) 1.2147(5) 0.92982(16) 0.0274(7) Uani 1 1 d . . .
H16 H 0.5003 1.2714 0.9335 0.033 Uiso 1 1 calc R . .
Br2 Br 0.37840(2) -0.59469(5) 0.52086(2) 0.04051(11) Uani 1 1 d . . .
O3 O 0.46432(14) 0.3006(4) 0.70663(14) 0.0332(6) Uani 1 1 d . . .
O4 O 0.58045(14) 0.3547(4) 0.75453(17) 0.0420(7) Uani 1 1 d . . .
H4A H 0.5638 0.4486 0.7676 0.063 Uiso 1 1 calc R . .
C21 C 0.55336(18) 0.0846(5) 0.69892(16) 0.0257(7) Uani 1 1 d . . .
C22 C 0.52282(17) -0.0643(5) 0.66411(15) 0.0243(7) Uani 1 1 d . . .
C23 C 0.59502(18) -0.1540(5) 0.67104(16) 0.0246(7) Uani 1 1 d . . .
H23 H 0.6027 -0.2661 0.6993 0.029 Uiso 1 1 calc R . .
C24 C 0.62567(18) -0.1566(5) 0.60672(16) 0.0257(7) Uani 1 1 d . . .
H24 H 0.5982 -0.2312 0.5674 0.031 Uiso 1 1 calc R . .
C25 C 0.7056(2) -0.2038(5) 0.63267(18) 0.0299(7) Uani 1 1 d . . .
H25A H 0.7271 -0.2291 0.5935 0.036 Uiso 1 1 calc R . .
H25B H 0.7123 -0.3092 0.6636 0.036 Uiso 1 1 calc R . .
C26 C 0.73927(19) -0.0343(5) 0.67254(19) 0.0316(8) Uani 1 1 d . . .
H26A H 0.7604 -0.0612 0.7220 0.038 Uiso 1 1 calc R . .
H26B H 0.7769 0.0168 0.6522 0.038 Uiso 1 1 calc R . .
C27 C 0.67476(19) 0.0939(5) 0.66353(18) 0.0290(7) Uani 1 1 d . . .
H27 H 0.6873 0.2235 0.6701 0.035 Uiso 1 1 calc R . .
C28 C 0.62952(17) 0.0197(5) 0.71043(15) 0.0262(6) Uani 1 1 d . . .
H28 H 0.6558 0.0016 0.7599 0.031 Uiso 1 1 calc R . .
C29 C 0.63024(18) 0.0421(6) 0.59066(17) 0.0300(7) Uani 1 1 d . . .
H29A H 0.5826 0.1008 0.5783 0.036 Uiso 1 1 calc R . .
H29B H 0.6561 0.0647 0.5544 0.036 Uiso 1 1 calc R . .
C30 C 0.52730(18) 0.2553(5) 0.71935(18) 0.0273(7) Uani 1 1 d . . .
C31 C 0.45227(18) -0.1287(5) 0.62838(15) 0.0242(7) Uani 1 1 d . . .
C32 C 0.38907(19) -0.0302(5) 0.62148(17) 0.0260(7) Uani 1 1 d . . .
H32 H 0.3910 0.0860 0.6410 0.031 Uiso 1 1 calc R . .
C33 C 0.32350(17) -0.1017(6) 0.58622(16) 0.0284(7) Uani 1 1 d . . .
H33 H 0.2809 -0.0340 0.5823 0.034 Uiso 1 1 calc R . .
C34 C 0.31922(19) -0.2704(5) 0.55656(17) 0.0280(7) Uani 1 1 d . . .
H34 H 0.2743 -0.3188 0.5323 0.034 Uiso 1 1 calc R . .
C35 C 0.3822(2) -0.3662(5) 0.56334(17) 0.0262(7) Uani 1 1 d . . .
C36 C 0.44803(19) -0.3002(5) 0.59918(17) 0.0260(7) Uani 1 1 d . . .
H36 H 0.4901 -0.3703 0.6040 0.031 Uiso 1 1 calc R . .


_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
Br1 C15 1.897(4) . ?
O1 C10 1.224(5) . ?
O2 C10 1.317(5) . ?
O2 H2 0.8400 . ?
C1 C2 1.350(5) . ?
C1 C10 1.472(5) . ?
C1 C7 1.516(5) . ?
C2 C11 1.459(5) . ?
C2 C4 1.520(4) . ?
C3 C4 1.532(5) . ?
C3 C9 1.534(5) . ?
C3 C5 1.544(5) . ?
C3 H3 1.0000 . ?
C4 C7 1.576(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.547(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.542(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.527(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.527(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.399(5) . ?
C11 C16 1.416(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C16 H16 0.9500 . ?
Br2 C35 1.901(4) . ?
O3 C30 1.222(5) . ?
O4 C30 1.317(4) . ?
O4 H4A 0.8400 . ?
C21 C22 1.366(5) . ?
C21 C30 1.467(5) . ?
C21 C28 1.506(5) . ?
C22 C31 1.449(5) . ?
C22 C23 1.518(5) . ?
C23 C24 1.541(4) . ?
C23 C28 1.577(5) . ?
C23 H23 1.0000 . ?
C24 C29 1.528(6) . ?
C24 C25 1.536(5) . ?
C24 H24 1.0000 . ?
C25 C26 1.551(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.543(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.533(5) . ?
C27 C29 1.542(5) . ?
C27 H27 1.0000 . ?
C28 H28 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C32 1.399(5) . ?
C31 C36 1.403(5) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(5) . ?
C36 H36 0.9500 . ?

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
C10 O2 H2 109.5 . . ?
C2 C1 C10 136.4(3) . . ?
C2 C1 C7 95.3(3) . . ?
C10 C1 C7 128.0(3) . . ?
C1 C2 C11 137.4(3) . . ?
C1 C2 C4 93.2(3) . . ?
C11 C2 C4 129.3(3) . . ?
C4 C3 C9 101.7(3) . . ?
C4 C3 C5 107.1(3) . . ?
C9 C3 C5 101.1(3) . . ?
C4 C3 H3 115.1 . . ?
C9 C3 H3 115.1 . . ?
C5 C3 H3 115.1 . . ?
C2 C4 C3 118.2(3) . . ?
C2 C4 C7 86.4(2) . . ?
C3 C4 C7 102.4(3) . . ?
C2 C4 H4 115.1 . . ?
C3 C4 H4 115.1 . . ?
C7 C4 H4 115.1 . . ?
C3 C5 C6 103.8(3) . . ?
C3 C5 H5A 111.0 . . ?
C6 C5 H5A 111.0 . . ?
C3 C5 H5B 111.0 . . ?
C6 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C8 C6 C5 103.0(3) . . ?
C8 C6 H6A 111.2 . . ?
C5 C6 H6A 111.2 . . ?
C8 C6 H6B 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C1 C7 C8 116.6(3) . . ?
C1 C7 C4 85.0(2) . . ?
C8 C7 C4 103.5(3) . . ?
C1 C7 H7 115.7 . . ?
C8 C7 H7 115.7 . . ?
C4 C7 H7 115.7 . . ?
C9 C8 C7 102.5(3) . . ?
C9 C8 C6 101.2(3) . . ?
C7 C8 C6 106.2(3) . . ?
C9 C8 H8 115.1 . . ?
C7 C8 H8 115.1 . . ?
C6 C8 H8 115.1 . . ?
C8 C9 C3 95.5(3) . . ?
C8 C9 H9A 112.7 . . ?
C3 C9 H9A 112.7 . . ?
C8 C9 H9B 112.7 . . ?
C3 C9 H9B 112.7 . . ?
H9A C9 H9B 110.1 . . ?
O1 C10 O2 123.6(3) . . ?
O1 C10 C1 125.2(3) . . ?
O2 C10 C1 111.2(3) . . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 C2 123.6(3) . . ?
C16 C11 C2 118.0(3) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 122.1(4) . . ?
C14 C15 Br1 119.8(3) . . ?
C16 C15 Br1 118.2(3) . . ?
C15 C16 C11 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C30 O4 H4A 109.5 . . ?
C22 C21 C30 135.9(3) . . ?
C22 C21 C28 95.3(3) . . ?
C30 C21 C28 128.7(3) . . ?
C21 C22 C31 138.8(3) . . ?
C21 C22 C23 92.7(3) . . ?
C31 C22 C23 128.4(3) . . ?
C22 C23 C24 117.5(3) . . ?
C22 C23 C28 86.7(3) . . ?
C24 C23 C28 103.0(3) . . ?
C22 C23 H23 115.2 . . ?
C24 C23 H23 115.2 . . ?
C28 C23 H23 115.2 . . ?
C29 C24 C25 100.9(3) . . ?
C29 C24 C23 102.5(3) . . ?
C25 C24 C23 106.3(3) . . ?
C29 C24 H24 115.1 . . ?
C25 C24 H24 115.1 . . ?
C23 C24 H24 115.1 . . ?
C24 C25 C26 103.9(3) . . ?
C24 C25 H25A 111.0 . . ?
C26 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C27 C26 C25 103.1(3) . . ?
C27 C26 H26A 111.1 . . ?
C25 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
C25 C26 H26B 111.1 . . ?
H26A C26 H26B 109.1 . . ?
C28 C27 C29 102.6(3) . . ?
C28 C27 C26 105.4(3) . . ?
C29 C27 C26 101.2(3) . . ?
C28 C27 H27 115.3 . . ?
C29 C27 H27 115.3 . . ?
C26 C27 H27 115.3 . . ?
C21 C28 C27 118.0(3) . . ?
C21 C28 C23 85.3(2) . . ?
C27 C28 C23 103.1(3) . . ?
C21 C28 H28 115.3 . . ?
C27 C28 H28 115.3 . . ?
C23 C28 H28 115.3 . . ?
C24 C29 C27 95.4(3) . . ?
C24 C29 H29A 112.7 . . ?
C27 C29 H29A 112.7 . . ?
C24 C29 H29B 112.7 . . ?
C27 C29 H29B 112.7 . . ?
H29A C29 H29B 110.1 . . ?
O3 C30 O4 123.5(3) . . ?
O3 C30 C21 125.0(3) . . ?
O4 C30 C21 111.5(3) . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 C22 123.9(3) . . ?
C36 C31 C22 117.3(3) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 118.1(3) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C36 C35 C34 122.1(3) . . ?
C36 C35 Br2 118.7(3) . . ?
C34 C35 Br2 119.1(3) . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?

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
C10 C1 C2 C11 -1.9(7) . . . . ?
C7 C1 C2 C11 -175.7(4) . . . . ?
C10 C1 C2 C4 174.9(4) . . . . ?
C7 C1 C2 C4 1.1(3) . . . . ?
C1 C2 C4 C3 -103.2(3) . . . . ?
C11 C2 C4 C3 74.0(4) . . . . ?
C1 C2 C4 C7 -1.0(3) . . . . ?
C11 C2 C4 C7 176.2(3) . . . . ?
C9 C3 C4 C2 56.2(4) . . . . ?
C5 C3 C4 C2 161.8(3) . . . . ?
C9 C3 C4 C7 -36.5(3) . . . . ?
C5 C3 C4 C7 69.2(3) . . . . ?
C4 C3 C5 C6 -72.7(4) . . . . ?
C9 C3 C5 C6 33.4(4) . . . . ?
C3 C5 C6 C8 1.4(4) . . . . ?
C2 C1 C7 C8 101.6(4) . . . . ?
C10 C1 C7 C8 -73.0(5) . . . . ?
C2 C1 C7 C4 -1.0(3) . . . . ?
C10 C1 C7 C4 -175.7(4) . . . . ?
C2 C4 C7 C1 0.9(2) . . . . ?
C3 C4 C7 C1 119.0(3) . . . . ?
C2 C4 C7 C8 -115.3(2) . . . . ?
C3 C4 C7 C8 2.8(3) . . . . ?
C1 C7 C8 C9 -59.1(4) . . . . ?
C4 C7 C8 C9 32.0(3) . . . . ?
C1 C7 C8 C6 -164.9(3) . . . . ?
C4 C7 C8 C6 -73.7(3) . . . . ?
C5 C6 C8 C9 -35.9(4) . . . . ?
C5 C6 C8 C7 70.8(4) . . . . ?
C7 C8 C9 C3 -53.7(3) . . . . ?
C6 C8 C9 C3 55.9(3) . . . . ?
C4 C3 C9 C8 55.6(3) . . . . ?
C5 C3 C9 C8 -54.8(4) . . . . ?
C2 C1 C10 O1 7.4(7) . . . . ?
C7 C1 C10 O1 179.6(4) . . . . ?
C2 C1 C10 O2 -172.7(4) . . . . ?
C7 C1 C10 O2 -0.5(5) . . . . ?
C1 C2 C11 C12 -13.3(6) . . . . ?
C4 C2 C11 C12 170.8(3) . . . . ?
C1 C2 C11 C16 167.5(4) . . . . ?
C4 C2 C11 C16 -8.3(5) . . . . ?
C16 C11 C12 C13 2.3(5) . . . . ?
C2 C11 C12 C13 -176.9(3) . . . . ?
C11 C12 C13 C14 -1.4(6) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C13 C14 C15 Br1 178.8(3) . . . . ?
C14 C15 C16 C11 1.1(5) . . . . ?
Br1 C15 C16 C11 -177.9(2) . . . . ?
C12 C11 C16 C15 -2.1(5) . . . . ?
C2 C11 C16 C15 177.1(3) . . . . ?
C30 C21 C22 C31 2.6(7) . . . . ?
C28 C21 C22 C31 -176.1(4) . . . . ?
C30 C21 C22 C23 179.3(4) . . . . ?
C28 C21 C22 C23 0.6(3) . . . . ?
C21 C22 C23 C24 -103.5(3) . . . . ?
C31 C22 C23 C24 73.7(4) . . . . ?
C21 C22 C23 C28 -0.6(2) . . . . ?
C31 C22 C23 C28 176.7(3) . . . . ?
C22 C23 C24 C29 58.7(4) . . . . ?
C28 C23 C24 C29 -34.4(3) . . . . ?
C22 C23 C24 C25 164.2(3) . . . . ?
C28 C23 C24 C25 71.1(3) . . . . ?
C29 C24 C25 C26 35.9(3) . . . . ?
C23 C24 C25 C26 -70.7(3) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C25 C26 C27 C28 73.2(3) . . . . ?
C25 C26 C27 C29 -33.5(3) . . . . ?
C22 C21 C28 C27 101.7(3) . . . . ?
C30 C21 C28 C27 -77.1(4) . . . . ?
C22 C21 C28 C23 -0.6(2) . . . . ?
C30 C21 C28 C23 -179.4(3) . . . . ?
C29 C27 C28 C21 -58.1(4) . . . . ?
C26 C27 C28 C21 -163.7(3) . . . . ?
C29 C27 C28 C23 33.5(3) . . . . ?
C26 C27 C28 C23 -72.1(3) . . . . ?
C22 C23 C28 C21 0.5(2) . . . . ?
C24 C23 C28 C21 118.0(3) . . . . ?
C22 C23 C28 C27 -117.1(3) . . . . ?
C24 C23 C28 C27 0.3(3) . . . . ?
C25 C24 C29 C27 -55.6(3) . . . . ?
C23 C24 C29 C27 54.0(3) . . . . ?
C28 C27 C29 C24 -53.9(3) . . . . ?
C26 C27 C29 C24 54.9(3) . . . . ?
C22 C21 C30 O3 -0.3(6) . . . . ?
C28 C21 C30 O3 178.1(3) . . . . ?
C22 C21 C30 O4 178.7(4) . . . . ?
C28 C21 C30 O4 -2.9(5) . . . . ?
C21 C22 C31 C32 -0.1(6) . . . . ?
C23 C22 C31 C32 -175.9(3) . . . . ?
C21 C22 C31 C36 179.8(4) . . . . ?
C23 C22 C31 C36 3.9(5) . . . . ?
C36 C31 C32 C33 -0.1(5) . . . . ?
C22 C31 C32 C33 179.8(3) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C33 C34 C35 Br2 -178.1(2) . . . . ?
C34 C35 C36 C31 -1.7(5) . . . . ?
Br2 C35 C36 C31 177.3(2) . . . . ?
C32 C31 C36 C35 1.2(5) . . . . ?
C22 C31 C36 C35 -178.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O3 0.84 1.79 2.628(4) 172 .
O4 H4A O1 0.84 1.79 2.627(4) 175 .

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        68.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.062


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1499171'
_audit_update_record             
;
2016-08-15 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H35 Cl Ru, 2(C4 H8 O)'
_chemical_formula_sum            'C54 H51 Cl O2 Ru'
_chemical_formula_weight         868.47

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.9092(6)
_cell_length_b                   12.5543(4)
_cell_length_c                   15.2599(9)
_cell_angle_alpha                86.710(4)
_cell_angle_beta                 83.989(5)
_cell_angle_gamma                89.249(4)
_cell_volume                     2074.99(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    6735
_cell_measurement_theta_min      4.0000
_cell_measurement_theta_max      75.5570

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -10 0.0594
-1 0 -10 0.0445
2 1 10 0.0594
1 -8 0 0.2574
-7 0 -1 0.0151
7 1 4 0.0733
-7 0 -4 0.0167
-6 -1 -5 0.0350
6 -3 1 0.1377
-6 -4 -1 0.0978
2 -6 7 0.1718
5 1 -7 0.0639
-5 0 6 0.0510
7 0 1 0.0717
5 -1 -6 0.0863
1 0 10 0.0614
6 0 6 0.0676
-1 8 0 0.2574

_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1333
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  38.00   1.00    7.50    --  -42.01  19.00 150.00  120
  2  ω    -43.00 -14.00   1.00    7.50    --  -42.01 125.00-180.00   29
  3  ω    -56.00 -21.00   1.00    7.50    --  -42.01 -57.00  30.00   35
  4  ω   -114.00 -39.00   1.00    7.50    --  -42.01 -37.00 -30.00   75
  5  ω      1.00  73.00   1.00    7.50    --   42.01 -99.00-180.00   72
  6  ω      6.00  81.00   1.00    7.50    --   42.01 -99.00 -60.00   75
  7  ω    109.00 152.00   1.00   30.00    --  110.51  45.00  60.00   43
  8  ω     28.00 106.00   1.00   30.00    --  110.51 -94.00 -90.00   78
  9  ω     38.00 136.00   1.00   30.00    --  110.51 -45.00  60.00   98
 10  ω     57.00 104.00   1.00   30.00    --  110.51 -94.00   0.00   47
 11  ω     81.00 136.00   1.00   30.00    --  110.51 -61.00  90.00   55
 12  ω     74.00 113.00   1.00   30.00    --  110.51-125.00 -90.00   39
 13  ω     37.00 127.00   1.00   30.00    --  110.51 -45.00-120.00   90
 14  ω     94.00 121.00   1.00   30.00    --  110.51-125.00-180.00   27
 15  ω     46.00 116.00   1.00   30.00    --  110.51 -45.00 -30.00   70
 16  ω     39.00  66.00   1.00   30.00    --  110.51-125.00 -90.00   27
 17  ω     44.00 107.00   1.00   30.00    --  110.51 -94.00  90.00   63
 18  ω     26.00 178.00   1.00   30.00    --  110.51   0.00-150.00  152
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            16370
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.526
_diffrn_reflns_theta_max         76.164
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_point_group_measured_fraction_full 0.760
_reflns_number_total             16370
_reflns_number_gt                14019
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.475
_reflns_Friedel_fraction_max     0.467
_reflns_Friedel_fraction_full    0.520

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.015(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         16370
_refine_ls_number_parameters     1184
_refine_ls_number_restraints     558
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_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
RU1 Ru 0.66110(5) 0.35952(5) 0.27677(4) 0.0215(2) Uani 1 1 d . . . . .
RU2 Ru 0.73489(5) 0.85889(5) 0.30919(4) 0.0213(2) Uani 1 1 d . . . . .
CL1 Cl 0.7282(2) 0.4796(2) 0.38298(17) 0.0254(5) Uani 1 1 d . . . . .
CL2 Cl 0.6675(2) 0.99232(19) 0.20002(16) 0.0244(5) Uani 1 1 d . . . . .
C1 C 0.4904(10) 0.3038(9) 0.3695(8) 0.025(2) Uani 1 1 d . . . . .
C2 C 0.4661(9) 0.4067(8) 0.3237(8) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.4784(10) 0.3907(10) 0.2322(7) 0.021(2) Uani 1 1 d . . . . .
H3 H 0.459722 0.443679 0.185714 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5119(9) 0.2800(10) 0.2193(7) 0.027(2) Uani 1 1 d . U . . .
H4 H 0.518854 0.244728 0.163365 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5205(11) 0.2299(8) 0.3052(7) 0.025(2) Uani 1 1 d . . . . .
H5 H 0.539286 0.154303 0.317345 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4631(9) 0.2724(9) 0.4667(7) 0.025(2) Uani 1 1 d . . . . .
H6A H 0.376054 0.255851 0.477456 0.030 Uiso 1 1 calc R U . . .
H6B H 0.507981 0.206774 0.478370 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4914(13) 0.3490(9) 0.5336(9) 0.022(3) Uani 1 1 d . . . . .
C8 C 0.5900(13) 0.3313(10) 0.5864(9) 0.025(3) Uani 1 1 d . . . . .
C9 C 0.6120(10) 0.4027(10) 0.6473(7) 0.026(2) Uani 1 1 d . . . . .
H9 H 0.674963 0.388380 0.683021 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5418(11) 0.4977(10) 0.6575(7) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.5711(12) 0.5754(11) 0.7150(8) 0.035(3) Uani 1 1 d . . . . .
H11 H 0.637142 0.564193 0.748394 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5017(12) 0.6686(10) 0.7217(8) 0.036(3) Uani 1 1 d . . . . .
H12A H 0.521801 0.720110 0.759202 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4006(13) 0.6853(10) 0.6717(9) 0.030(3) Uani 1 1 d . . . . .
H13 H 0.354398 0.747808 0.676628 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3704(10) 0.6120(9) 0.6171(7) 0.024(2) Uani 1 1 d . . . . .
H14 H 0.302968 0.624515 0.585211 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4398(10) 0.5149(8) 0.6068(7) 0.023(2) Uani 1 1 d . . . . .
C16 C 0.4140(9) 0.4375(9) 0.5481(7) 0.023(2) Uani 1 1 d . . . . .
C17 C 0.2992(10) 0.4517(8) 0.5020(7) 0.023(2) Uani 1 1 d . . . . .
C18 C 0.1839(9) 0.4239(8) 0.5511(7) 0.0209(19) Uani 1 1 d . . . . .
C19 C 0.1749(10) 0.3758(9) 0.6370(7) 0.028(2) Uani 1 1 d . . . . .
H19 H 0.245782 0.364735 0.665288 0.034 Uiso 1 1 calc R U . . .
C20 C 0.0622(14) 0.3448(11) 0.6798(9) 0.030(3) Uani 1 1 d . . . . .
H20 H 0.057418 0.314485 0.737110 0.036 Uiso 1 1 calc R U . . .
C21 C -0.0436(12) 0.3588(12) 0.6378(9) 0.039(3) Uani 1 1 d . . . . .
H21 H -0.118366 0.334556 0.666361 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0408(10) 0.4075(11) 0.5550(7) 0.031(2) Uani 1 1 d . . . . .
H22 H -0.113700 0.418611 0.529144 0.037 Uiso 1 1 calc R U . . .
C23 C 0.0731(9) 0.4410(9) 0.5085(7) 0.024(2) Uani 1 1 d . . . . .
C24 C 0.0803(9) 0.4906(9) 0.4228(7) 0.025(2) Uani 1 1 d . . . . .
H24 H 0.008185 0.507023 0.397235 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1929(10) 0.5153(10) 0.3763(8) 0.024(2) Uani 1 1 d . . . . .
C26 C 0.3033(9) 0.4926(8) 0.4172(7) 0.0216(19) Uani 1 1 d . . . . .
C27 C 0.4290(10) 0.5079(9) 0.3640(7) 0.024(2) Uani 1 1 d . . . . .
H27A H 0.424213 0.564362 0.318330 0.028 Uiso 1 1 calc R U . . .
H27B H 0.489481 0.527819 0.402300 0.028 Uiso 1 1 calc R U . . .
C28 C 0.6712(10) 0.2337(9) 0.5796(8) 0.027(2) Uani 1 1 d . . . . .
C29 C 0.6849(13) 0.1667(11) 0.6523(8) 0.038(3) Uani 1 1 d . . . . .
H29 H 0.641097 0.180643 0.706060 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7636(14) 0.0778(12) 0.6471(9) 0.041(3) Uani 1 1 d . . . . .
H30 H 0.771320 0.033102 0.696957 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8295(12) 0.0569(11) 0.5679(9) 0.039(3) Uani 1 1 d . . . . .
H31 H 0.882457 -0.001669 0.564058 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8163(11) 0.1235(10) 0.4939(8) 0.033(3) Uani 1 1 d . . . . .
H32 H 0.860310 0.109690 0.440225 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7364(10) 0.2120(9) 0.5000(7) 0.028(2) Uani 1 1 d . . . . .
H33 H 0.727454 0.256324 0.450116 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2009(10) 0.5706(9) 0.2858(8) 0.024(3) Uani 1 1 d . . . . .
C35 C 0.2099(10) 0.5121(9) 0.2107(7) 0.026(2) Uani 1 1 d . . . . .
H35 H 0.201630 0.438348 0.215874 0.031 Uiso 1 1 calc R U . . .
C36 C 0.2313(12) 0.5644(11) 0.1276(8) 0.032(3) Uani 1 1 d . . . . .
H36 H 0.236299 0.525441 0.077328 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2451(12) 0.6731(11) 0.1196(8) 0.032(3) Uani 1 1 d . . . . .
H37 H 0.260558 0.707566 0.064041 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2361(13) 0.7314(11) 0.1941(9) 0.033(3) Uani 1 1 d . . . . .
H38 H 0.246056 0.804994 0.188928 0.040 Uiso 1 1 calc R U . . .
C39 C 0.2117(11) 0.6789(10) 0.2778(8) 0.026(2) Uani 1 1 d . . . . .
H39 H 0.202802 0.718122 0.327971 0.031 Uiso 1 1 calc R U . . .
C40 C 0.8563(9) 0.3077(9) 0.2851(8) 0.026(2) Uani 1 1 d . . . . .
H40 H 0.889728 0.287771 0.340977 0.031 Uiso 1 1 calc R U . . .
C41 C 0.7983(11) 0.2356(9) 0.2370(8) 0.029(2) Uani 1 1 d . . . . .
H41 H 0.787794 0.160155 0.256250 0.035 Uiso 1 1 calc R U . . .
C42 C 0.8249(12) 0.2739(10) 0.1391(8) 0.032(3) Uani 1 1 d . . . . .
H42 H 0.814084 0.222383 0.094689 0.039 Uiso 1 1 calc R U . . .
C43 C 0.7433(12) 0.3739(11) 0.1397(9) 0.026(3) Uani 1 1 d . . . . .
H43 H 0.695018 0.395082 0.090855 0.032 Uiso 1 1 calc R U . . .
C44 C 0.7985(10) 0.4487(9) 0.1875(9) 0.027(2) Uani 1 1 d . . . . .
H44 H 0.793341 0.525862 0.174507 0.033 Uiso 1 1 calc R U . . .
C45 C 0.9143(10) 0.3923(11) 0.2180(8) 0.030(2) Uani 1 1 d . . . . .
H45 H 0.977257 0.437746 0.237718 0.036 Uiso 1 1 calc R U . . .
C46 C 0.9548(10) 0.3231(10) 0.1392(8) 0.032(2) Uani 1 1 d . . . . .
H46A H 1.017422 0.270525 0.151959 0.039 Uiso 1 1 calc R U . . .
H46B H 0.980919 0.365102 0.085253 0.039 Uiso 1 1 calc R U . . .
C101 C 0.9045(9) 0.8116(9) 0.2161(7) 0.022(2) Uani 1 1 d . . . . .
C102 C 0.9300(10) 0.9048(9) 0.2630(8) 0.026(2) Uani 1 1 d . . . . .
C103 C 0.9187(9) 0.8771(10) 0.3530(7) 0.021(2) Uani 1 1 d . . . . .
H103 H 0.938584 0.923301 0.399159 0.026 Uiso 1 1 calc R U . . .
C104 C 0.8803(10) 0.7687(11) 0.3671(7) 0.029(2) Uani 1 1 d . . . . .
H104 H 0.872245 0.726821 0.423541 0.035 Uiso 1 1 calc R U . . .
C105 C 0.8761(9) 0.7280(9) 0.2810(7) 0.024(2) Uani 1 1 d . . . . .
H105 H 0.857603 0.654273 0.269262 0.029 Uiso 1 1 calc R U . . .
C106 C 0.9339(9) 0.7908(9) 0.1198(7) 0.0233(19) Uani 1 1 d . . . . .
H6C H 1.021296 0.774885 0.109665 0.028 Uiso 1 1 calc R U . . .
H6D H 0.890129 0.727086 0.108419 0.028 Uiso 1 1 calc R U . . .
C107 C 0.9043(13) 0.8770(10) 0.0532(9) 0.024(3) Uani 1 1 d . . . . .
C108 C 0.8024(12) 0.8679(10) 0.0010(9) 0.024(3) Uani 1 1 d . . . . .
C109 C 0.7765(10) 0.9493(10) -0.0576(7) 0.028(2) Uani 1 1 d . . . . .
H109 H 0.711484 0.941552 -0.091543 0.034 Uiso 1 1 calc R U . . .
C110 C 0.8450(10) 1.0450(9) -0.0687(7) 0.026(2) Uani 1 1 d . . . . .
C111 C 0.8087(11) 1.1335(10) -0.1210(8) 0.033(2) Uani 1 1 d . . . . .
H111 H 0.739000 1.128817 -0.150756 0.040 Uiso 1 1 calc R U . . .
C112 C 0.8744(11) 1.2263(10) -0.1286(8) 0.035(3) Uani 1 1 d . . . . .
H112 H 0.849486 1.284221 -0.163436 0.041 Uiso 1 1 calc R U . . .
C113 C 0.9797(11) 1.2336(10) -0.0835(8) 0.031(2) Uani 1 1 d . . . . .
H113 H 1.024564 1.296503 -0.088972 0.037 Uiso 1 1 calc R U . . .
C114 C 1.0167(11) 1.1503(10) -0.0323(7) 0.027(2) Uani 1 1 d . . . . .
H114 H 1.087251 1.156487 -0.003670 0.032 Uiso 1 1 calc R U . . .
C115 C 0.9493(10) 1.0534(9) -0.0214(7) 0.025(2) Uani 1 1 d . . . . .
C116 C 0.9802(9) 0.9646(8) 0.0372(6) 0.0209(19) Uani 1 1 d . . . . .
C117 C 1.0957(9) 0.9748(8) 0.0811(7) 0.0224(19) Uani 1 1 d . . . . .
C118 C 1.2107(9) 0.9542(9) 0.0308(6) 0.0218(19) Uani 1 1 d . . . . .
C119 C 1.2185(10) 0.9165(9) -0.0547(7) 0.025(2) Uani 1 1 d . . . . .
H119 H 1.146743 0.907183 -0.081251 0.030 Uiso 1 1 calc R U . . .
C120 C 1.3300(13) 0.8933(11) -0.0994(9) 0.027(3) Uani 1 1 d . . . . .
H120 H 1.333298 0.867770 -0.155651 0.033 Uiso 1 1 calc R U . . .
C121 C 1.4405(10) 0.9080(11) -0.0608(9) 0.032(3) Uani 1 1 d . . . . .
H121 H 1.515930 0.891189 -0.091242 0.039 Uiso 1 1 calc R U . . .
C122 C 1.4363(10) 0.9466(10) 0.0209(8) 0.030(2) Uani 1 1 d . . . . .
H122 H 1.509509 0.957502 0.045232 0.035 Uiso 1 1 calc R U . . .
C123 C 1.3220(9) 0.9707(8) 0.0698(7) 0.0222(19) Uani 1 1 d . . . . .
C124 C 1.3149(10) 1.0091(9) 0.1551(7) 0.025(2) Uani 1 1 d . . . . .
H124 H 1.387468 1.024629 0.178616 0.030 Uiso 1 1 calc R U . . .
C125 C 1.2048(11) 1.0244(10) 0.2045(9) 0.024(2) Uani 1 1 d . . . . .
C126 C 1.0912(9) 1.0042(8) 0.1656(7) 0.0217(19) Uani 1 1 d . . . . .
C127 C 0.9686(9) 1.0128(8) 0.2208(7) 0.022(2) Uani 1 1 d . . . . .
H27C H 0.906635 1.039759 0.183918 0.026 Uiso 1 1 calc R U . . .
H27D H 0.975071 1.062603 0.266380 0.026 Uiso 1 1 calc R U . . .
C128 C 0.7235(10) 0.7715(9) 0.0107(7) 0.027(2) Uani 1 1 d . . . . .
C129 C 0.7059(12) 0.7145(11) -0.0624(8) 0.034(3) Uani 1 1 d . . . . .
H129 H 0.746656 0.735118 -0.117226 0.041 Uiso 1 1 calc R U . . .
C130 C 0.6271(13) 0.6261(12) -0.0543(8) 0.039(3) Uani 1 1 d . . . . .
H130 H 0.617195 0.587559 -0.103303 0.047 Uiso 1 1 calc R U . . .
C131 C 0.5643(12) 0.5963(9) 0.0268(8) 0.032(2) Uani 1 1 d . . . . .
H131 H 0.511172 0.538412 0.032065 0.039 Uiso 1 1 calc R U . . .
C132 C 0.5804(12) 0.6520(10) 0.0992(8) 0.032(2) Uani 1 1 d . . . . .
H132 H 0.538220 0.631967 0.153712 0.039 Uiso 1 1 calc R U . . .
C133 C 0.6599(11) 0.7389(10) 0.0914(8) 0.030(2) Uani 1 1 d . . . . .
H133 H 0.670736 0.775750 0.141108 0.037 Uiso 1 1 calc R U . . .
C134 C 1.1949(11) 1.0662(10) 0.2939(8) 0.024(3) Uani 1 1 d . . . . .
C135 C 1.1802(10) 0.9996(9) 0.3690(8) 0.026(2) Uani 1 1 d . . . . .
H135 H 1.183301 0.926161 0.363922 0.031 Uiso 1 1 calc R U . . .
C136 C 1.1610(12) 1.0399(11) 0.4521(9) 0.032(3) Uani 1 1 d . . . . .
H136 H 1.151056 0.994225 0.502486 0.039 Uiso 1 1 calc R U . . .
C137 C 1.1570(12) 1.1488(11) 0.4587(9) 0.034(3) Uani 1 1 d . . . . .
H137 H 1.141869 1.176527 0.514060 0.041 Uiso 1 1 calc R U . . .
C138 C 1.1745(14) 1.2162(12) 0.3863(10) 0.033(3) Uani 1 1 d . . . . .
H138 H 1.172863 1.289588 0.391943 0.040 Uiso 1 1 calc R U . . .
C139 C 1.1952(13) 1.1745(12) 0.3025(10) 0.030(3) Uani 1 1 d . . . . .
H139 H 1.209224 1.220489 0.252548 0.036 Uiso 1 1 calc R U . . .
C140 C 0.5397(10) 0.8150(9) 0.3034(8) 0.028(2) Uani 1 1 d . . . . .
H140 H 0.505507 0.803041 0.247957 0.033 Uiso 1 1 calc R U . . .
C141 C 0.5949(12) 0.7341(9) 0.3523(9) 0.030(2) Uani 1 1 d . . . . .
H141 H 0.603127 0.660598 0.333895 0.036 Uiso 1 1 calc R U . . .
C142 C 0.5711(11) 0.7616(11) 0.4498(9) 0.034(3) Uani 1 1 d . . . . .
H142 H 0.580966 0.704444 0.495057 0.041 Uiso 1 1 calc R U . . .
C143 C 0.6544(14) 0.8605(11) 0.4474(9) 0.028(3) Uani 1 1 d . . . . .
H143 H 0.703842 0.874186 0.495502 0.033 Uiso 1 1 calc R U . . .
C144 C 0.6002(11) 0.9419(10) 0.3996(8) 0.029(2) Uani 1 1 d . . . . .
H144 H 0.607011 1.017408 0.411378 0.035 Uiso 1 1 calc R U . . .
C145 C 0.4828(10) 0.8935(10) 0.3691(7) 0.029(2) Uani 1 1 d . . . . .
H145 H 0.420482 0.943374 0.348933 0.034 Uiso 1 1 calc R U . . .
C146 C 0.4436(11) 0.8176(11) 0.4501(8) 0.034(3) Uani 1 1 d . . . . .
H46C H 0.378333 0.769487 0.439916 0.041 Uiso 1 1 calc R U . . .
H46D H 0.420891 0.855198 0.503256 0.041 Uiso 1 1 calc R U . . .
O1A O 0.928(3) 0.802(4) 0.565(2) 0.040(6) Uani 0.56(5) 1 d D U P A -1
C47A C 0.851(3) 0.766(3) 0.645(3) 0.055(6) Uani 0.56(5) 1 d D U P A -1
H47A H 0.765802 0.762165 0.632244 0.066 Uiso 0.56(5) 1 calc R U P A -1
H47B H 0.855166 0.817391 0.689809 0.066 Uiso 0.56(5) 1 calc R U P A -1
C48A C 0.896(3) 0.656(2) 0.679(2) 0.045(6) Uani 0.56(5) 1 d D U P A -1
H48A H 0.875488 0.643198 0.741760 0.054 Uiso 0.56(5) 1 calc R U P A -1
H48B H 0.864029 0.598221 0.647814 0.054 Uiso 0.56(5) 1 calc R U P A -1
C49A C 1.035(3) 0.674(6) 0.653(4) 0.042(7) Uani 0.56(5) 1 d D U P A -1
H49A H 1.070161 0.712074 0.697654 0.050 Uiso 0.56(5) 1 calc R U P A -1
H49B H 1.077937 0.606141 0.646348 0.050 Uiso 0.56(5) 1 calc R U P A -1
C50A C 1.042(5) 0.740(5) 0.565(4) 0.037(6) Uani 0.56(5) 1 d D U P A -1
H50A H 1.112540 0.786852 0.559319 0.045 Uiso 0.56(5) 1 calc R U P A -1
H50B H 1.050058 0.693424 0.516055 0.045 Uiso 0.56(5) 1 calc R U P A -1
O1B O 0.944(4) 0.799(5) 0.579(3) 0.042(7) Uani 0.44(5) 1 d D U P A -2
C47B C 0.843(3) 0.729(4) 0.616(2) 0.047(6) Uani 0.44(5) 1 d D U P A -2
H47C H 0.829852 0.670402 0.579639 0.057 Uiso 0.44(5) 1 calc R U P A -2
H47D H 0.766181 0.767516 0.630132 0.057 Uiso 0.44(5) 1 calc R U P A -2
C48B C 0.906(4) 0.693(5) 0.699(2) 0.048(7) Uani 0.44(5) 1 d D U P A -2
H48C H 0.902871 0.750009 0.740263 0.058 Uiso 0.44(5) 1 calc R U P A -2
H48D H 0.866240 0.630721 0.729311 0.058 Uiso 0.44(5) 1 calc R U P A -2
C49B C 1.040(5) 0.668(9) 0.665(5) 0.043(7) Uani 0.44(5) 1 d D U P A -2
H49C H 1.097633 0.690903 0.704384 0.051 Uiso 0.44(5) 1 calc R U P A -2
H49D H 1.052302 0.592120 0.656944 0.051 Uiso 0.44(5) 1 calc R U P A -2
C50B C 1.056(6) 0.733(7) 0.576(5) 0.040(8) Uani 0.44(5) 1 d D U P A -2
H50C H 1.129499 0.776374 0.570683 0.048 Uiso 0.44(5) 1 calc R U P A -2
H50D H 1.060773 0.686401 0.526879 0.048 Uiso 0.44(5) 1 calc R U P A -2
O2 O 1.4366(10) 1.3487(9) 0.0100(7) 0.052(3) Uani 1 1 d . U . . .
C51 C 1.3296(14) 1.2827(11) 0.0116(9) 0.044(3) Uani 1 1 d . U . . .
H51A H 1.254989 1.325323 0.020710 0.053 Uiso 1 1 calc R U . . .
H51B H 1.328804 1.227684 0.058964 0.053 Uiso 1 1 calc R U . . .
C52 C 1.3372(12) 1.2328(11) -0.0772(9) 0.040(3) Uani 1 1 d . U . . .
H52A H 1.282376 1.269254 -0.115403 0.048 Uiso 1 1 calc R U . . .
H52B H 1.315460 1.157932 -0.070014 0.048 Uiso 1 1 calc R U . . .
C53 C 1.4715(15) 1.2465(16) -0.1151(12) 0.063(4) Uani 1 1 d . U . . .
H53A H 1.509425 1.178060 -0.127998 0.075 Uiso 1 1 calc R U . . .
H53B H 1.477862 1.292311 -0.168791 0.075 Uiso 1 1 calc R U . . .
C54 C 1.5305(16) 1.2965(19) -0.0442(14) 0.074(5) Uani 1 1 d . U . . .
H54A H 1.571033 1.242418 -0.009254 0.089 Uiso 1 1 calc R U . . .
H54B H 1.591792 1.347702 -0.069837 0.089 Uiso 1 1 calc R U . . .
O3A O 1.262(6) 0.924(6) -0.326(4) 0.062(8) Uani 0.30(5) 1 d D U P B -1
C55A C 1.146(7) 0.974(6) -0.294(6) 0.059(7) Uani 0.30(5) 1 d D U P B -1
H55A H 1.107255 0.934875 -0.242064 0.071 Uiso 0.30(5) 1 calc R U P B -1
H55B H 1.089755 0.977926 -0.339255 0.071 Uiso 0.30(5) 1 calc R U P B -1
C56A C 1.183(8) 1.085(5) -0.272(4) 0.058(8) Uani 0.30(5) 1 d D U P B -1
H56A H 1.164455 1.094114 -0.209560 0.069 Uiso 0.30(5) 1 calc R U P B -1
H56B H 1.139056 1.138574 -0.304685 0.069 Uiso 0.30(5) 1 calc R U P B -1
C57A C 1.321(8) 1.093(5) -0.299(5) 0.062(9) Uani 0.30(5) 1 d D U P B -1
H57A H 1.341531 1.162536 -0.327125 0.074 Uiso 0.30(5) 1 calc R U P B -1
H57B H 1.366386 1.082115 -0.247431 0.074 Uiso 0.30(5) 1 calc R U P B -1
C58A C 1.349(9) 1.005(5) -0.362(5) 0.060(8) Uani 0.30(5) 1 d D U P B -1
H58A H 1.334371 1.029228 -0.421624 0.072 Uiso 0.30(5) 1 calc R U P B -1
H58B H 1.433246 0.980239 -0.361700 0.072 Uiso 0.30(5) 1 calc R U P B -1
O3B O 1.242(3) 0.923(2) -0.3450(16) 0.060(5) Uani 0.70(5) 1 d D U P B -2
C55B C 1.127(3) 0.944(2) -0.292(2) 0.055(5) Uani 0.70(5) 1 d D U P B -2
H55C H 1.124434 0.905663 -0.234492 0.067 Uiso 0.70(5) 1 calc R U P B -2
H55D H 1.057007 0.922159 -0.320737 0.067 Uiso 0.70(5) 1 calc R U P B -2
C56B C 1.121(3) 1.0643(19) -0.2805(17) 0.056(6) Uani 0.70(5) 1 d D U P B -2
H56C H 1.088146 1.102510 -0.329916 0.067 Uiso 0.70(5) 1 calc R U P B -2
H56D H 1.073194 1.081617 -0.226034 0.067 Uiso 0.70(5) 1 calc R U P B -2
C57B C 1.257(3) 1.088(2) -0.2783(19) 0.060(6) Uani 0.70(5) 1 d D U P B -2
H57C H 1.281174 1.073136 -0.219489 0.072 Uiso 0.70(5) 1 calc R U P B -2
H57D H 1.274374 1.161747 -0.296516 0.072 Uiso 0.70(5) 1 calc R U P B -2
C58B C 1.323(4) 1.014(2) -0.343(2) 0.061(6) Uani 0.70(5) 1 d D U P B -2
H58C H 1.338438 1.049227 -0.401174 0.074 Uiso 0.70(5) 1 calc R U P B -2
H58D H 1.401562 0.990284 -0.323419 0.074 Uiso 0.70(5) 1 calc R U P B -2
O4A O 1.119(3) 0.479(3) -0.064(2) 0.046(6) Uani 0.48(6) 1 d D U P C -1
C59A C 1.015(3) 0.549(3) -0.055(4) 0.047(6) Uani 0.48(6) 1 d D U P C -1
H59A H 0.976878 0.549235 0.004969 0.057 Uiso 0.48(6) 1 calc R U P C -1
H59B H 0.954060 0.532457 -0.094155 0.057 Uiso 0.48(6) 1 calc R U P C -1
C60A C 1.079(5) 0.655(4) -0.084(5) 0.044(7) Uani 0.48(6) 1 d D U P C -1
H60A H 1.078988 0.698434 -0.033693 0.052 Uiso 0.48(6) 1 calc R U P C -1
H60B H 1.033084 0.693267 -0.127501 0.052 Uiso 0.48(6) 1 calc R U P C -1
C61A C 1.211(6) 0.636(4) -0.124(7) 0.042(7) Uani 0.48(6) 1 d D U P C -1
H61A H 1.231157 0.678456 -0.178394 0.051 Uiso 0.48(6) 1 calc R U P C -1
H61B H 1.270316 0.647945 -0.082739 0.051 Uiso 0.48(6) 1 calc R U P C -1
C62A C 1.198(5) 0.518(4) -0.139(3) 0.048(7) Uani 0.48(6) 1 d D U P C -1
H62A H 1.160012 0.508592 -0.193368 0.057 Uiso 0.48(6) 1 calc R U P C -1
H62B H 1.277064 0.482085 -0.143061 0.057 Uiso 0.48(6) 1 calc R U P C -1
O4B O 1.123(3) 0.462(3) -0.088(3) 0.047(6) Uani 0.52(6) 1 d D U P C -2
C59B C 1.019(3) 0.532(3) -0.096(3) 0.046(6) Uani 0.52(6) 1 d D U P C -2
H59C H 0.953355 0.511891 -0.050019 0.055 Uiso 0.52(6) 1 calc R U P C -2
H59D H 0.988813 0.525628 -0.152505 0.055 Uiso 0.52(6) 1 calc R U P C -2
C60B C 1.057(5) 0.646(3) -0.086(5) 0.047(7) Uani 0.52(6) 1 d D U P C -2
H60C H 1.050905 0.664432 -0.024829 0.056 Uiso 0.52(6) 1 calc R U P C -2
H60D H 1.010406 0.696885 -0.119720 0.056 Uiso 0.52(6) 1 calc R U P C -2
C61B C 1.191(5) 0.637(4) -0.126(6) 0.041(7) Uani 0.52(6) 1 d D U P C -2
H61C H 1.200355 0.670445 -0.184996 0.049 Uiso 0.52(6) 1 calc R U P C -2
H61D H 1.244593 0.672285 -0.090318 0.049 Uiso 0.52(6) 1 calc R U P C -2
C62B C 1.227(4) 0.519(3) -0.130(3) 0.045(6) Uani 0.52(6) 1 d D U P C -2
H62C H 1.245260 0.499895 -0.190292 0.054 Uiso 0.52(6) 1 calc R U P C -2
H62D H 1.298941 0.504022 -0.098537 0.054 Uiso 0.52(6) 1 calc R U P C -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
RU1 C43 2.186(13) . ?
RU1 C44 2.191(10) . ?
RU1 C3 2.196(11) . ?
RU1 C4 2.204(10) . ?
RU1 C41 2.210(11) . ?
RU1 C40 2.232(10) . ?
RU1 C5 2.243(11) . ?
RU1 C2 2.255(10) . ?
RU1 C1 2.308(10) . ?
RU1 CL1 2.448(3) . ?
RU2 C104 2.171(11) . ?
RU2 C103 2.198(10) . ?
RU2 C143 2.199(13) . ?
RU2 C144 2.201(11) . ?
RU2 C140 2.219(11) . ?
RU2 C141 2.226(11) . ?
RU2 C102 2.243(11) . ?
RU2 C105 2.266(11) . ?
RU2 C101 2.305(10) . ?
RU2 CL2 2.454(2) . ?
C1 C5 1.399(15) . ?
C1 C2 1.467(15) . ?
C1 C6 1.513(15) . ?
C2 C3 1.414(16) . ?
C2 C27 1.477(15) . ?
C3 C4 1.451(16) . ?
C3 H3 0.9800 . ?
C4 C5 1.432(16) . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C6 C7 1.500(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C16 1.400(15) . ?
C7 C8 1.42(2) . ?
C8 C9 1.369(18) . ?
C8 C28 1.504(16) . ?
C9 C10 1.417(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.410(17) . ?
C10 C15 1.427(16) . ?
C11 C12 1.388(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.413(19) . ?
C12 H12A 0.9300 . ?
C13 C14 1.343(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.434(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.409(16) . ?
C16 C17 1.503(14) . ?
C17 C26 1.361(15) . ?
C17 C18 1.431(14) . ?
C18 C19 1.405(15) . ?
C18 C23 1.440(14) . ?
C19 C20 1.381(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.38(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.421(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.410(15) . ?
C24 C25 1.382(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.432(15) . ?
C25 C34 1.504(16) . ?
C26 C27 1.528(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.373(17) . ?
C28 C33 1.381(16) . ?
C29 C30 1.399(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(19) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.404(15) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.364(18) . ?
C34 C35 1.391(17) . ?
C35 C36 1.392(17) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(18) . ?
C36 H36 0.9300 . ?
C37 C38 1.381(19) . ?
C37 H37 0.9300 . ?
C38 C39 1.404(18) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.396(17) . ?
C40 C45 1.528(16) . ?
C40 H40 0.9800 . ?
C41 C42 1.542(18) . ?
C41 H41 0.9800 . ?
C42 C43 1.530(17) . ?
C42 C46 1.554(17) . ?
C42 H42 0.9800 . ?
C43 C44 1.400(19) . ?
C43 H43 0.9800 . ?
C44 C45 1.541(16) . ?
C44 H44 0.9800 . ?
C45 C46 1.548(16) . ?
C45 H45 0.9800 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C101 C105 1.415(15) . ?
C101 C102 1.451(16) . ?
C101 C106 1.508(14) . ?
C102 C103 1.391(17) . ?
C102 C127 1.512(16) . ?
C103 C104 1.427(18) . ?
C103 H103 0.9800 . ?
C104 C105 1.442(17) . ?
C104 H104 0.9800 . ?
C105 H105 0.9800 . ?
C106 C107 1.497(16) . ?
C106 H6C 0.9700 . ?
C106 H6D 0.9700 . ?
C107 C116 1.379(17) . ?
C107 C108 1.444(19) . ?
C108 C109 1.365(17) . ?
C108 C128 1.486(16) . ?
C109 C110 1.415(16) . ?
C109 H109 0.9300 . ?
C110 C111 1.407(16) . ?
C110 C115 1.418(15) . ?
C111 C112 1.369(18) . ?
C111 H111 0.9300 . ?
C112 C113 1.407(17) . ?
C112 H112 0.9300 . ?
C113 C114 1.352(17) . ?
C113 H113 0.9300 . ?
C114 C115 1.422(16) . ?
C114 H114 0.9300 . ?
C115 C116 1.448(14) . ?
C116 C117 1.498(14) . ?
C117 C126 1.357(15) . ?
C117 C118 1.429(14) . ?
C118 C119 1.408(15) . ?
C118 C123 1.430(14) . ?
C119 C120 1.367(17) . ?
C119 H119 0.9300 . ?
C120 C121 1.414(18) . ?
C120 H120 0.9300 . ?
C121 C122 1.359(18) . ?
C121 H121 0.9300 . ?
C122 C123 1.423(14) . ?
C122 H122 0.9300 . ?
C123 C124 1.408(15) . ?
C124 C125 1.367(15) . ?
C124 H124 0.9300 . ?
C125 C126 1.460(16) . ?
C125 C134 1.482(18) . ?
C126 C127 1.511(13) . ?
C127 H27C 0.9700 . ?
C127 H27D 0.9700 . ?
C128 C129 1.390(16) . ?
C128 C133 1.392(16) . ?
C129 C130 1.405(17) . ?
C129 H129 0.9300 . ?
C130 C131 1.384(17) . ?
C130 H130 0.9300 . ?
C131 C132 1.370(17) . ?
C131 H131 0.9300 . ?
C132 C133 1.394(17) . ?
C132 H132 0.9300 . ?
C133 H133 0.9300 . ?
C134 C139 1.373(18) . ?
C134 C135 1.376(17) . ?
C135 C136 1.387(17) . ?
C135 H135 0.9300 . ?
C136 C137 1.376(18) . ?
C136 H136 0.9300 . ?
C137 C138 1.35(2) . ?
C137 H137 0.9300 . ?
C138 C139 1.41(2) . ?
C138 H138 0.9300 . ?
C139 H139 0.9300 . ?
C140 C141 1.393(17) . ?
C140 C145 1.525(16) . ?
C140 H140 0.9800 . ?
C141 C142 1.541(18) . ?
C141 H141 0.9800 . ?
C142 C143 1.545(18) . ?
C142 C146 1.550(16) . ?
C142 H142 0.9800 . ?
C143 C144 1.384(19) . ?
C143 H143 0.9800 . ?
C144 C145 1.551(17) . ?
C144 H144 0.9800 . ?
C145 C146 1.544(16) . ?
C145 H145 0.9800 . ?
C146 H46C 0.9700 . ?
C146 H46D 0.9700 . ?
O1A C50A 1.46(2) . ?
O1A C47A 1.46(2) . ?
C47A C48A 1.55(2) . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C48A C49A 1.54(2) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C49A C50A 1.54(2) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
O1B C50B 1.46(2) . ?
O1B C47B 1.47(3) . ?
C47B C48B 1.55(2) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48B C49B 1.54(2) . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C49B C50B 1.54(2) . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C50B H50C 0.9700 . ?
C50B H50D 0.9700 . ?
O2 C54 1.424(19) . ?
O2 C51 1.438(16) . ?
C51 C52 1.519(18) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.526(18) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.49(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O3A C55A 1.45(3) . ?
O3A C58A 1.45(3) . ?
C55A C56A 1.52(3) . ?
C55A H55A 0.9700 . ?
C55A H55B 0.9700 . ?
C56A C57A 1.52(3) . ?
C56A H56A 0.9700 . ?
C56A H56B 0.9700 . ?
C57A C58A 1.51(3) . ?
C57A H57A 0.9700 . ?
C57A H57B 0.9700 . ?
C58A H58A 0.9700 . ?
C58A H58B 0.9700 . ?
O3B C58B 1.45(2) . ?
O3B C55B 1.45(2) . ?
C55B C56B 1.53(2) . ?
C55B H55C 0.9700 . ?
C55B H55D 0.9700 . ?
C56B C57B 1.51(2) . ?
C56B H56C 0.9700 . ?
C56B H56D 0.9700 . ?
C57B C58B 1.52(2) . ?
C57B H57C 0.9700 . ?
C57B H57D 0.9700 . ?
C58B H58C 0.9700 . ?
C58B H58D 0.9700 . ?
O4A C62A 1.43(2) . ?
O4A C59A 1.43(2) . ?
C59A C60A 1.52(2) . ?
C59A H59A 0.9700 . ?
C59A H59B 0.9700 . ?
C60A C61A 1.53(2) . ?
C60A H60A 0.9700 . ?
C60A H60B 0.9700 . ?
C61A C62A 1.52(2) . ?
C61A H61A 0.9700 . ?
C61A H61B 0.9700 . ?
C62A H62A 0.9700 . ?
C62A H62B 0.9700 . ?
O4B C62B 1.43(2) . ?
O4B C59B 1.43(2) . ?
C59B C60B 1.52(2) . ?
C59B H59C 0.9700 . ?
C59B H59D 0.9700 . ?
C60B C61B 1.53(2) . ?
C60B H60C 0.9700 . ?
C60B H60D 0.9700 . ?
C61B C62B 1.52(2) . ?
C61B H61C 0.9700 . ?
C61B H61D 0.9700 . ?
C62B H62C 0.9700 . ?
C62B H62D 0.9700 . ?

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
C43 RU1 C44 37.3(5) . . ?
C43 RU1 C3 89.7(5) . . ?
C44 RU1 C3 108.7(4) . . ?
C43 RU1 C4 83.3(5) . . ?
C44 RU1 C4 118.3(5) . . ?
C3 RU1 C4 38.5(4) . . ?
C43 RU1 C41 64.1(5) . . ?
C44 RU1 C41 76.9(5) . . ?
C3 RU1 C41 129.1(5) . . ?
C4 RU1 C41 93.0(5) . . ?
C43 RU1 C40 76.4(5) . . ?
C44 RU1 C40 64.8(4) . . ?
C3 RU1 C40 163.8(4) . . ?
C4 RU1 C40 129.6(4) . . ?
C41 RU1 C40 36.6(4) . . ?
C43 RU1 C5 114.4(5) . . ?
C44 RU1 C5 151.6(4) . . ?
C3 RU1 C5 62.8(4) . . ?
C4 RU1 C5 37.6(4) . . ?
C41 RU1 C5 88.2(4) . . ?
C40 RU1 C5 115.3(4) . . ?
C43 RU1 C2 125.0(5) . . ?
C44 RU1 C2 129.0(4) . . ?
C3 RU1 C2 37.0(4) . . ?
C4 RU1 C2 62.9(4) . . ?
C41 RU1 C2 150.1(4) . . ?
C40 RU1 C2 158.4(4) . . ?
C5 RU1 C2 61.9(4) . . ?
C43 RU1 C1 144.9(5) . . ?
C44 RU1 C1 166.2(4) . . ?
C3 RU1 C1 62.0(4) . . ?
C4 RU1 C1 61.7(4) . . ?
C41 RU1 C1 116.7(4) . . ?
C40 RU1 C1 127.0(4) . . ?
C5 RU1 C1 35.8(4) . . ?
C2 RU1 C1 37.5(4) . . ?
C43 RU1 CL1 119.2(4) . . ?
C44 RU1 CL1 81.9(4) . . ?
C3 RU1 CL1 116.8(3) . . ?
C4 RU1 CL1 150.0(3) . . ?
C41 RU1 CL1 114.1(3) . . ?
C40 RU1 CL1 77.9(3) . . ?
C5 RU1 CL1 126.4(3) . . ?
C2 RU1 CL1 87.2(3) . . ?
C1 RU1 CL1 93.2(3) . . ?
C104 RU2 C103 38.1(5) . . ?
C104 RU2 C143 82.9(5) . . ?
C103 RU2 C143 89.3(5) . . ?
C104 RU2 C144 117.3(4) . . ?
C103 RU2 C144 108.3(5) . . ?
C143 RU2 C144 36.7(5) . . ?
C104 RU2 C140 129.2(5) . . ?
C103 RU2 C140 163.1(4) . . ?
C143 RU2 C140 76.3(5) . . ?
C144 RU2 C140 64.9(4) . . ?
C104 RU2 C141 92.8(5) . . ?
C103 RU2 C141 128.5(5) . . ?
C143 RU2 C141 64.2(5) . . ?
C144 RU2 C141 76.8(5) . . ?
C140 RU2 C141 36.5(4) . . ?
C104 RU2 C102 62.6(4) . . ?
C103 RU2 C102 36.5(4) . . ?
C143 RU2 C102 123.8(5) . . ?
C144 RU2 C102 128.3(4) . . ?
C140 RU2 C102 159.6(4) . . ?
C141 RU2 C102 150.1(4) . . ?
C104 RU2 C105 37.9(4) . . ?
C103 RU2 C105 62.0(4) . . ?
C143 RU2 C105 114.9(5) . . ?
C144 RU2 C105 151.5(4) . . ?
C140 RU2 C105 115.9(4) . . ?
C141 RU2 C105 89.0(4) . . ?
C102 RU2 C105 61.3(4) . . ?
C104 RU2 C101 62.5(4) . . ?
C103 RU2 C101 61.7(4) . . ?
C143 RU2 C101 145.2(5) . . ?
C144 RU2 C101 165.2(4) . . ?
C140 RU2 C101 127.9(4) . . ?
C141 RU2 C101 117.9(4) . . ?
C102 RU2 C101 37.2(4) . . ?
C105 RU2 C101 36.1(4) . . ?
C104 RU2 CL2 150.6(3) . . ?
C103 RU2 CL2 117.9(3) . . ?
C143 RU2 CL2 119.5(4) . . ?
C144 RU2 CL2 82.9(3) . . ?
C140 RU2 CL2 77.6(3) . . ?
C141 RU2 CL2 113.6(3) . . ?
C102 RU2 CL2 88.2(3) . . ?
C105 RU2 CL2 125.6(3) . . ?
C101 RU2 CL2 92.4(3) . . ?
C5 C1 C2 107.7(11) . . ?
C5 C1 C6 123.2(10) . . ?
C2 C1 C6 127.9(10) . . ?
C5 C1 RU1 69.6(6) . . ?
C2 C1 RU1 69.3(5) . . ?
C6 C1 RU1 136.1(8) . . ?
C3 C2 C1 107.3(10) . . ?
C3 C2 C27 125.3(10) . . ?
C1 C2 C27 127.4(11) . . ?
C3 C2 RU1 69.2(6) . . ?
C1 C2 RU1 73.2(5) . . ?
C27 C2 RU1 125.2(8) . . ?
C2 C3 C4 108.7(9) . . ?
C2 C3 RU1 73.8(6) . . ?
C4 C3 RU1 71.0(6) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
RU1 C3 H3 125.6 . . ?
C5 C4 C3 106.7(9) . . ?
C5 C4 RU1 72.7(6) . . ?
C3 C4 RU1 70.4(6) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
RU1 C4 H4 126.5 . . ?
C1 C5 C4 109.6(10) . . ?
C1 C5 RU1 74.6(6) . . ?
C4 C5 RU1 69.7(6) . . ?
C1 C5 H5 125.1 . . ?
C4 C5 H5 125.1 . . ?
RU1 C5 H5 125.1 . . ?
C7 C6 C1 119.4(10) . . ?
C7 C6 H6A 107.5 . . ?
C1 C6 H6A 107.5 . . ?
C7 C6 H6B 107.5 . . ?
C1 C6 H6B 107.5 . . ?
H6A C6 H6B 107.0 . . ?
C16 C7 C8 118.8(12) . . ?
C16 C7 C6 119.1(12) . . ?
C8 C7 C6 121.9(11) . . ?
C9 C8 C7 120.1(11) . . ?
C9 C8 C28 117.8(12) . . ?
C7 C8 C28 122.0(12) . . ?
C8 C9 C10 121.9(10) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 121.8(11) . . ?
C11 C10 C15 119.7(11) . . ?
C9 C10 C15 118.4(10) . . ?
C12 C11 C10 120.2(11) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.0(12) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.9(12) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.4(11) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C10 118.8(10) . . ?
C16 C15 C14 123.4(10) . . ?
C10 C15 C14 117.8(10) . . ?
C7 C16 C15 121.5(10) . . ?
C7 C16 C17 120.6(11) . . ?
C15 C16 C17 117.9(9) . . ?
C26 C17 C18 120.6(9) . . ?
C26 C17 C16 121.6(9) . . ?
C18 C17 C16 117.8(9) . . ?
C19 C18 C17 123.0(9) . . ?
C19 C18 C23 118.8(9) . . ?
C17 C18 C23 118.2(9) . . ?
C20 C19 C18 120.9(11) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.1(12) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 121.5(11) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.3(11) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 122.1(10) . . ?
C24 C23 C18 119.5(9) . . ?
C22 C23 C18 118.4(10) . . ?
C25 C24 C23 121.0(10) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.1(10) . . ?
C24 C25 C34 121.2(11) . . ?
C26 C25 C34 119.6(9) . . ?
C17 C26 C25 121.4(9) . . ?
C17 C26 C27 118.5(9) . . ?
C25 C26 C27 120.0(9) . . ?
C2 C27 C26 108.6(9) . . ?
C2 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
C2 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C29 C28 C33 118.8(11) . . ?
C29 C28 C8 121.0(11) . . ?
C33 C28 C8 120.1(11) . . ?
C28 C29 C30 121.3(12) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 119.8(12) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 119.6(11) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.0(11) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.5(11) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C39 C34 C35 119.9(11) . . ?
C39 C34 C25 119.0(10) . . ?
C35 C34 C25 120.8(10) . . ?
C34 C35 C36 119.8(11) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.3(11) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.0(11) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 119.7(13) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 120.3(11) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C45 106.3(10) . . ?
C41 C40 RU1 70.8(7) . . ?
C45 C40 RU1 96.4(7) . . ?
C41 C40 H40 123.3 . . ?
C45 C40 H40 123.3 . . ?
RU1 C40 H40 123.3 . . ?
C40 C41 C42 106.3(10) . . ?
C40 C41 RU1 72.6(6) . . ?
C42 C41 RU1 97.8(7) . . ?
C40 C41 H41 122.6 . . ?
C42 C41 H41 122.6 . . ?
RU1 C41 H41 122.6 . . ?
C43 C42 C41 98.8(10) . . ?
C43 C42 C46 101.4(10) . . ?
C41 C42 C46 100.7(10) . . ?
C43 C42 H42 117.6 . . ?
C41 C42 H42 117.6 . . ?
C46 C42 H42 117.6 . . ?
C44 C43 C42 107.2(11) . . ?
C44 C43 RU1 71.5(7) . . ?
C42 C43 RU1 99.2(9) . . ?
C44 C43 H43 122.2 . . ?
C42 C43 H43 122.2 . . ?
RU1 C43 H43 122.2 . . ?
C43 C44 C45 105.2(10) . . ?
C43 C44 RU1 71.2(7) . . ?
C45 C44 RU1 97.7(7) . . ?
C43 C44 H44 123.2 . . ?
C45 C44 H44 123.2 . . ?
RU1 C44 H44 123.2 . . ?
C40 C45 C44 101.0(9) . . ?
C40 C45 C46 100.7(10) . . ?
C44 C45 C46 101.7(10) . . ?
C40 C45 H45 116.9 . . ?
C44 C45 H45 116.9 . . ?
C46 C45 H45 116.9 . . ?
C45 C46 C42 93.5(9) . . ?
C45 C46 H46A 113.0 . . ?
C42 C46 H46A 113.0 . . ?
C45 C46 H46B 113.0 . . ?
C42 C46 H46B 113.0 . . ?
H46A C46 H46B 110.4 . . ?
C105 C101 C102 106.6(10) . . ?
C105 C101 C106 121.9(10) . . ?
C102 C101 C106 129.6(10) . . ?
C105 C101 RU2 70.5(6) . . ?
C102 C101 RU2 69.1(5) . . ?
C106 C101 RU2 137.6(7) . . ?
C103 C102 C101 108.7(11) . . ?
C103 C102 C127 125.6(11) . . ?
C101 C102 C127 125.6(11) . . ?
C103 C102 RU2 70.0(6) . . ?
C101 C102 RU2 73.7(6) . . ?
C127 C102 RU2 124.5(8) . . ?
C102 C103 C104 109.1(10) . . ?
C102 C103 RU2 73.5(6) . . ?
C104 C103 RU2 69.9(6) . . ?
C102 C103 H103 125.4 . . ?
C104 C103 H103 125.4 . . ?
RU2 C103 H103 125.4 . . ?
C103 C104 C105 106.7(10) . . ?
C103 C104 RU2 72.0(6) . . ?
C105 C104 RU2 74.7(6) . . ?
C103 C104 H104 126.3 . . ?
C105 C104 H104 126.3 . . ?
RU2 C104 H104 126.3 . . ?
C101 C105 C104 108.8(10) . . ?
C101 C105 RU2 73.5(6) . . ?
C104 C105 RU2 67.5(6) . . ?
C101 C105 H105 125.6 . . ?
C104 C105 H105 125.6 . . ?
RU2 C105 H105 125.6 . . ?
C107 C106 C101 117.8(10) . . ?
C107 C106 H6C 107.9 . . ?
C101 C106 H6C 107.9 . . ?
C107 C106 H6D 107.9 . . ?
C101 C106 H6D 107.9 . . ?
H6C C106 H6D 107.2 . . ?
C116 C107 C108 118.7(11) . . ?
C116 C107 C106 119.6(11) . . ?
C108 C107 C106 121.6(11) . . ?
C109 C108 C107 119.9(12) . . ?
C109 C108 C128 119.1(11) . . ?
C107 C108 C128 121.0(11) . . ?
C108 C109 C110 122.4(11) . . ?
C108 C109 H109 118.8 . . ?
C110 C109 H109 118.8 . . ?
C111 C110 C109 122.1(11) . . ?
C111 C110 C115 119.3(11) . . ?
C109 C110 C115 118.5(10) . . ?
C112 C111 C110 121.0(12) . . ?
C112 C111 H111 119.5 . . ?
C110 C111 H111 119.5 . . ?
C111 C112 C113 119.6(11) . . ?
C111 C112 H112 120.2 . . ?
C113 C112 H112 120.2 . . ?
C114 C113 C112 120.9(11) . . ?
C114 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
C113 C114 C115 121.0(11) . . ?
C113 C114 H114 119.5 . . ?
C115 C114 H114 119.5 . . ?
C110 C115 C114 118.1(10) . . ?
C110 C115 C116 118.7(10) . . ?
C114 C115 C116 123.2(10) . . ?
C107 C116 C115 121.1(10) . . ?
C107 C116 C117 122.4(10) . . ?
C115 C116 C117 116.5(9) . . ?
C126 C117 C118 121.1(9) . . ?
C126 C117 C116 121.0(9) . . ?
C118 C117 C116 117.9(9) . . ?
C119 C118 C117 122.6(9) . . ?
C119 C118 C123 118.9(9) . . ?
C117 C118 C123 118.5(9) . . ?
C120 C119 C118 121.0(11) . . ?
C120 C119 H119 119.5 . . ?
C118 C119 H119 119.5 . . ?
C119 C120 C121 120.4(12) . . ?
C119 C120 H120 119.8 . . ?
C121 C120 H120 119.8 . . ?
C122 C121 C120 120.0(11) . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C122 C123 121.2(10) . . ?
C121 C122 H122 119.4 . . ?
C123 C122 H122 119.4 . . ?
C124 C123 C122 122.4(10) . . ?
C124 C123 C118 119.1(9) . . ?
C122 C123 C118 118.4(10) . . ?
C125 C124 C123 122.2(11) . . ?
C125 C124 H124 118.9 . . ?
C123 C124 H124 118.9 . . ?
C124 C125 C126 118.5(11) . . ?
C124 C125 C134 123.2(11) . . ?
C126 C125 C134 118.2(10) . . ?
C117 C126 C125 120.3(9) . . ?
C117 C126 C127 120.0(9) . . ?
C125 C126 C127 119.6(9) . . ?
C126 C127 C102 110.4(9) . . ?
C126 C127 H27C 109.6 . . ?
C102 C127 H27C 109.6 . . ?
C126 C127 H27D 109.6 . . ?
C102 C127 H27D 109.6 . . ?
H27C C127 H27D 108.1 . . ?
C129 C128 C133 118.0(11) . . ?
C129 C128 C108 120.5(11) . . ?
C133 C128 C108 121.4(11) . . ?
C128 C129 C130 120.7(11) . . ?
C128 C129 H129 119.7 . . ?
C130 C129 H129 119.7 . . ?
C131 C130 C129 119.9(12) . . ?
C131 C130 H130 120.0 . . ?
C129 C130 H130 120.0 . . ?
C132 C131 C130 120.0(11) . . ?
C132 C131 H131 120.0 . . ?
C130 C131 H131 120.0 . . ?
C131 C132 C133 120.0(11) . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C128 C133 C132 121.4(11) . . ?
C128 C133 H133 119.3 . . ?
C132 C133 H133 119.3 . . ?
C139 C134 C135 118.7(11) . . ?
C139 C134 C125 119.4(10) . . ?
C135 C134 C125 121.8(11) . . ?
C134 C135 C136 121.3(11) . . ?
C134 C135 H135 119.3 . . ?
C136 C135 H135 119.3 . . ?
C137 C136 C135 118.7(11) . . ?
C137 C136 H136 120.6 . . ?
C135 C136 H136 120.6 . . ?
C138 C137 C136 121.3(12) . . ?
C138 C137 H137 119.4 . . ?
C136 C137 H137 119.4 . . ?
C137 C138 C139 119.5(13) . . ?
C137 C138 H138 120.3 . . ?
C139 C138 H138 120.3 . . ?
C134 C139 C138 120.4(12) . . ?
C134 C139 H139 119.8 . . ?
C138 C139 H139 119.8 . . ?
C141 C140 C145 106.8(11) . . ?
C141 C140 RU2 72.0(7) . . ?
C145 C140 RU2 97.0(7) . . ?
C141 C140 H140 122.8 . . ?
C145 C140 H140 122.8 . . ?
RU2 C140 H140 122.8 . . ?
C140 C141 C142 106.5(11) . . ?
C140 C141 RU2 71.5(6) . . ?
C142 C141 RU2 97.7(8) . . ?
C140 C141 H141 122.8 . . ?
C142 C141 H141 122.8 . . ?
RU2 C141 H141 122.8 . . ?
C141 C142 C143 99.3(10) . . ?
C141 C142 C146 100.8(10) . . ?
C143 C142 C146 99.6(11) . . ?
C141 C142 H142 117.9 . . ?
C143 C142 H142 117.9 . . ?
C146 C142 H142 117.9 . . ?
C144 C143 C142 107.4(13) . . ?
C144 C143 RU2 71.8(7) . . ?
C142 C143 RU2 98.6(9) . . ?
C144 C143 H143 122.2 . . ?
C142 C143 H143 122.2 . . ?
RU2 C143 H143 122.2 . . ?
C143 C144 C145 105.8(11) . . ?
C143 C144 RU2 71.6(7) . . ?
C145 C144 RU2 96.9(7) . . ?
C143 C144 H144 123.1 . . ?
C145 C144 H144 123.1 . . ?
RU2 C144 H144 123.1 . . ?
C140 C145 C146 101.2(10) . . ?
C140 C145 C144 100.9(9) . . ?
C146 C145 C144 99.9(10) . . ?
C140 C145 H145 117.3 . . ?
C146 C145 H145 117.3 . . ?
C144 C145 H145 117.3 . . ?
C145 C146 C142 94.4(9) . . ?
C145 C146 H46C 112.8 . . ?
C142 C146 H46C 112.8 . . ?
C145 C146 H46D 112.8 . . ?
C142 C146 H46D 112.8 . . ?
H46C C146 H46D 110.3 . . ?
C50A O1A C47A 106(3) . . ?
O1A C47A C48A 110(3) . . ?
O1A C47A H47A 109.7 . . ?
C48A C47A H47A 109.7 . . ?
O1A C47A H47B 109.7 . . ?
C48A C47A H47B 109.7 . . ?
H47A C47A H47B 108.2 . . ?
C49A C48A C47A 97(3) . . ?
C49A C48A H48A 112.3 . . ?
C47A C48A H48A 112.3 . . ?
C49A C48A H48B 112.3 . . ?
C47A C48A H48B 112.3 . . ?
H48A C48A H48B 109.9 . . ?
C50A C49A C48A 104(4) . . ?
C50A C49A H49A 110.9 . . ?
C48A C49A H49A 110.9 . . ?
C50A C49A H49B 110.9 . . ?
C48A C49A H49B 110.9 . . ?
H49A C49A H49B 108.9 . . ?
O1A C50A C49A 107(4) . . ?
O1A C50A H50A 110.3 . . ?
C49A C50A H50A 110.3 . . ?
O1A C50A H50B 110.3 . . ?
C49A C50A H50B 110.3 . . ?
H50A C50A H50B 108.5 . . ?
C50B O1B C47B 106(5) . . ?
O1B C47B C48B 94(4) . . ?
O1B C47B H47C 112.9 . . ?
C48B C47B H47C 112.9 . . ?
O1B C47B H47D 112.9 . . ?
C48B C47B H47D 112.9 . . ?
H47C C47B H47D 110.3 . . ?
C49B C48B C47B 105(4) . . ?
C49B C48B H48C 110.7 . . ?
C47B C48B H48C 110.7 . . ?
C49B C48B H48D 110.7 . . ?
C47B C48B H48D 110.7 . . ?
H48C C48B H48D 108.8 . . ?
C50B C49B C48B 102(5) . . ?
C50B C49B H49C 111.3 . . ?
C48B C49B H49C 111.3 . . ?
C50B C49B H49D 111.3 . . ?
C48B C49B H49D 111.3 . . ?
H49C C49B H49D 109.2 . . ?
O1B C50B C49B 103(5) . . ?
O1B C50B H50C 111.2 . . ?
C49B C50B H50C 111.2 . . ?
O1B C50B H50D 111.2 . . ?
C49B C50B H50D 111.2 . . ?
H50C C50B H50D 109.1 . . ?
C54 O2 C51 105.1(12) . . ?
O2 C51 C52 106.7(11) . . ?
O2 C51 H51A 110.4 . . ?
C52 C51 H51A 110.4 . . ?
O2 C51 H51B 110.4 . . ?
C52 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
C51 C52 C53 104.5(12) . . ?
C51 C52 H52A 110.8 . . ?
C53 C52 H52A 110.8 . . ?
C51 C52 H52B 110.8 . . ?
C53 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
C54 C53 C52 104.1(13) . . ?
C54 C53 H53A 110.9 . . ?
C52 C53 H53A 110.9 . . ?
C54 C53 H53B 110.9 . . ?
C52 C53 H53B 110.9 . . ?
H53A C53 H53B 108.9 . . ?
O2 C54 C53 108.0(15) . . ?
O2 C54 H54A 110.1 . . ?
C53 C54 H54A 110.1 . . ?
O2 C54 H54B 110.1 . . ?
C53 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
C55A O3A C58A 109(7) . . ?
O3A C55A C56A 104(6) . . ?
O3A C55A H55A 110.9 . . ?
C56A C55A H55A 110.9 . . ?
O3A C55A H55B 110.9 . . ?
C56A C55A H55B 110.9 . . ?
H55A C55A H55B 108.9 . . ?
C55A C56A C57A 107(5) . . ?
C55A C56A H56A 110.4 . . ?
C57A C56A H56A 110.4 . . ?
C55A C56A H56B 110.4 . . ?
C57A C56A H56B 110.4 . . ?
H56A C56A H56B 108.6 . . ?
C58A C57A C56A 104(6) . . ?
C58A C57A H57A 110.9 . . ?
C56A C57A H57A 110.9 . . ?
C58A C57A H57B 110.9 . . ?
C56A C57A H57B 110.9 . . ?
H57A C57A H57B 108.9 . . ?
O3A C58A C57A 102(6) . . ?
O3A C58A H58A 111.4 . . ?
C57A C58A H58A 111.4 . . ?
O3A C58A H58B 111.4 . . ?
C57A C58A H58B 111.4 . . ?
H58A C58A H58B 109.3 . . ?
C58B O3B C55B 109(2) . . ?
O3B C55B C56B 106(2) . . ?
O3B C55B H55C 110.5 . . ?
C56B C55B H55C 110.5 . . ?
O3B C55B H55D 110.5 . . ?
C56B C55B H55D 110.5 . . ?
H55C C55B H55D 108.6 . . ?
C57B C56B C55B 101(2) . . ?
C57B C56B H56C 111.6 . . ?
C55B C56B H56C 111.6 . . ?
C57B C56B H56D 111.6 . . ?
C55B C56B H56D 111.6 . . ?
H56C C56B H56D 109.4 . . ?
C56B C57B C58B 105(2) . . ?
C56B C57B H57C 110.8 . . ?
C58B C57B H57C 110.8 . . ?
C56B C57B H57D 110.8 . . ?
C58B C57B H57D 110.8 . . ?
H57C C57B H57D 108.9 . . ?
O3B C58B C57B 106(2) . . ?
O3B C58B H58C 110.6 . . ?
C57B C58B H58C 110.6 . . ?
O3B C58B H58D 110.6 . . ?
C57B C58B H58D 110.6 . . ?
H58C C58B H58D 108.7 . . ?
C62A O4A C59A 106(3) . . ?
O4A C59A C60A 100(3) . . ?
O4A C59A H59A 111.8 . . ?
C60A C59A H59A 111.8 . . ?
O4A C59A H59B 111.8 . . ?
C60A C59A H59B 111.8 . . ?
H59A C59A H59B 109.5 . . ?
C59A C60A C61A 111(5) . . ?
C59A C60A H60A 109.5 . . ?
C61A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
C61A C60A H60B 109.5 . . ?
H60A C60A H60B 108.1 . . ?
C62A C61A C60A 97(5) . . ?
C62A C61A H61A 112.3 . . ?
C60A C61A H61A 112.3 . . ?
C62A C61A H61B 112.3 . . ?
C60A C61A H61B 112.3 . . ?
H61A C61A H61B 109.9 . . ?
O4A C62A C61A 103(5) . . ?
O4A C62A H62A 111.1 . . ?
C61A C62A H62A 111.1 . . ?
O4A C62A H62B 111.1 . . ?
C61A C62A H62B 111.1 . . ?
H62A C62A H62B 109.0 . . ?
C62B O4B C59B 105(3) . . ?
O4B C59B C60B 110(3) . . ?
O4B C59B H59C 109.7 . . ?
C60B C59B H59C 109.7 . . ?
O4B C59B H59D 109.7 . . ?
C60B C59B H59D 109.7 . . ?
H59C C59B H59D 108.2 . . ?
C59B C60B C61B 98(4) . . ?
C59B C60B H60C 112.2 . . ?
C61B C60B H60C 112.2 . . ?
C59B C60B H60D 112.2 . . ?
C61B C60B H60D 112.2 . . ?
H60C C60B H60D 109.8 . . ?
C62B C61B C60B 109(5) . . ?
C62B C61B H61C 109.8 . . ?
C60B C61B H61C 109.8 . . ?
C62B C61B H61D 109.8 . . ?
C60B C61B H61D 109.8 . . ?
H61C C61B H61D 108.2 . . ?
O4B C62B C61B 106(4) . . ?
O4B C62B H62C 110.6 . . ?
C61B C62B H62C 110.6 . . ?
O4B C62B H62D 110.6 . . ?
C61B C62B H62D 110.6 . . ?
H62C C62B H62D 108.8 . . ?

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
C5 C1 C2 C3 1.9(12) . . . . ?
C6 C1 C2 C3 -165.8(11) . . . . ?
RU1 C1 C2 C3 61.2(7) . . . . ?
C5 C1 C2 C27 178.9(11) . . . . ?
C6 C1 C2 C27 11.2(18) . . . . ?
RU1 C1 C2 C27 -121.8(12) . . . . ?
C5 C1 C2 RU1 -59.2(8) . . . . ?
C6 C1 C2 RU1 133.0(11) . . . . ?
C1 C2 C3 C4 -0.9(12) . . . . ?
C27 C2 C3 C4 -178.0(10) . . . . ?
RU1 C2 C3 C4 62.9(7) . . . . ?
C1 C2 C3 RU1 -63.8(7) . . . . ?
C27 C2 C3 RU1 119.1(11) . . . . ?
C2 C3 C4 C5 -0.5(12) . . . . ?
RU1 C3 C4 C5 64.2(7) . . . . ?
C2 C3 C4 RU1 -64.7(8) . . . . ?
C2 C1 C5 C4 -2.3(13) . . . . ?
C6 C1 C5 C4 166.2(10) . . . . ?
RU1 C1 C5 C4 -61.3(8) . . . . ?
C2 C1 C5 RU1 59.1(7) . . . . ?
C6 C1 C5 RU1 -132.5(10) . . . . ?
C3 C4 C5 C1 1.7(13) . . . . ?
RU1 C4 C5 C1 64.4(8) . . . . ?
C3 C4 C5 RU1 -62.7(7) . . . . ?
C5 C1 C6 C7 150.6(11) . . . . ?
C2 C1 C6 C7 -43.4(16) . . . . ?
RU1 C1 C6 C7 56.0(15) . . . . ?
C1 C6 C7 C16 75.1(14) . . . . ?
C1 C6 C7 C8 -108.5(13) . . . . ?
C16 C7 C8 C9 -3.1(19) . . . . ?
C6 C7 C8 C9 -179.4(11) . . . . ?
C16 C7 C8 C28 175.3(11) . . . . ?
C6 C7 C8 C28 -1.0(19) . . . . ?
C7 C8 C9 C10 -2.6(19) . . . . ?
C28 C8 C9 C10 178.9(12) . . . . ?
C8 C9 C10 C11 -174.6(12) . . . . ?
C8 C9 C10 C15 4.5(18) . . . . ?
C9 C10 C11 C12 178.6(12) . . . . ?
C15 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 -0.6(19) . . . . ?
C11 C10 C15 C16 178.4(11) . . . . ?
C9 C10 C15 C16 -0.6(16) . . . . ?
C11 C10 C15 C14 -0.3(17) . . . . ?
C9 C10 C15 C14 -179.3(10) . . . . ?
C13 C14 C15 C16 -177.8(10) . . . . ?
C13 C14 C15 C10 0.8(17) . . . . ?
C8 C7 C16 C15 7.0(18) . . . . ?
C6 C7 C16 C15 -176.6(10) . . . . ?
C8 C7 C16 C17 -172.2(11) . . . . ?
C6 C7 C16 C17 4.2(16) . . . . ?
C10 C15 C16 C7 -5.1(16) . . . . ?
C14 C15 C16 C7 173.5(11) . . . . ?
C10 C15 C16 C17 174.1(9) . . . . ?
C14 C15 C16 C17 -7.3(16) . . . . ?
C7 C16 C17 C26 -80.7(14) . . . . ?
C15 C16 C17 C26 100.1(12) . . . . ?
C7 C16 C17 C18 101.2(12) . . . . ?
C15 C16 C17 C18 -78.0(13) . . . . ?
C26 C17 C18 C19 176.2(10) . . . . ?
C16 C17 C18 C19 -5.6(16) . . . . ?
C26 C17 C18 C23 -0.4(15) . . . . ?
C16 C17 C18 C23 177.8(9) . . . . ?
C17 C18 C19 C20 -176.3(12) . . . . ?
C23 C18 C19 C20 0.4(17) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C21 C22 C23 C24 179.4(12) . . . . ?
C21 C22 C23 C18 -0.9(19) . . . . ?
C19 C18 C23 C24 179.1(10) . . . . ?
C17 C18 C23 C24 -4.2(15) . . . . ?
C19 C18 C23 C22 -0.6(16) . . . . ?
C17 C18 C23 C22 176.2(10) . . . . ?
C22 C23 C24 C25 -175.1(11) . . . . ?
C18 C23 C24 C25 5.3(16) . . . . ?
C23 C24 C25 C26 -1.8(17) . . . . ?
C23 C24 C25 C34 -178.5(10) . . . . ?
C18 C17 C26 C25 4.0(16) . . . . ?
C16 C17 C26 C25 -174.1(10) . . . . ?
C18 C17 C26 C27 -172.4(9) . . . . ?
C16 C17 C26 C27 9.5(15) . . . . ?
C24 C25 C26 C17 -2.9(17) . . . . ?
C34 C25 C26 C17 173.9(10) . . . . ?
C24 C25 C26 C27 173.4(10) . . . . ?
C34 C25 C26 C27 -9.8(16) . . . . ?
C3 C2 C27 C26 113.3(12) . . . . ?
C1 C2 C27 C26 -63.2(14) . . . . ?
RU1 C2 C27 C26 -158.6(7) . . . . ?
C17 C26 C27 C2 85.8(12) . . . . ?
C25 C26 C27 C2 -90.6(12) . . . . ?
C9 C8 C28 C29 54.9(18) . . . . ?
C7 C8 C28 C29 -123.6(14) . . . . ?
C9 C8 C28 C33 -123.1(13) . . . . ?
C7 C8 C28 C33 58.5(18) . . . . ?
C33 C28 C29 C30 0(2) . . . . ?
C8 C28 C29 C30 -177.8(14) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C29 C28 C33 C32 -0.6(18) . . . . ?
C8 C28 C33 C32 177.4(12) . . . . ?
C31 C32 C33 C28 0.4(19) . . . . ?
C24 C25 C34 C39 94.8(14) . . . . ?
C26 C25 C34 C39 -81.9(13) . . . . ?
C24 C25 C34 C35 -91.7(14) . . . . ?
C26 C25 C34 C35 91.7(14) . . . . ?
C39 C34 C35 C36 0.8(16) . . . . ?
C25 C34 C35 C36 -172.7(11) . . . . ?
C34 C35 C36 C37 0.8(17) . . . . ?
C35 C36 C37 C38 -0.9(18) . . . . ?
C36 C37 C38 C39 -0.5(18) . . . . ?
C35 C34 C39 C38 -2.2(16) . . . . ?
C25 C34 C39 C38 171.4(12) . . . . ?
C37 C38 C39 C34 2.1(18) . . . . ?
C45 C40 C41 C42 2.0(12) . . . . ?
RU1 C40 C41 C42 93.2(8) . . . . ?
C45 C40 C41 RU1 -91.2(7) . . . . ?
C40 C41 C42 C43 -71.0(12) . . . . ?
RU1 C41 C42 C43 3.0(10) . . . . ?
C40 C41 C42 C46 32.4(12) . . . . ?
RU1 C41 C42 C46 106.4(8) . . . . ?
C41 C42 C43 C44 70.3(13) . . . . ?
C46 C42 C43 C44 -32.5(13) . . . . ?
C41 C42 C43 RU1 -3.0(10) . . . . ?
C46 C42 C43 RU1 -105.9(9) . . . . ?
C42 C43 C44 C45 -1.1(13) . . . . ?
RU1 C43 C44 C45 93.0(8) . . . . ?
C42 C43 C44 RU1 -94.2(10) . . . . ?
C41 C40 C45 C44 68.3(11) . . . . ?
RU1 C40 C45 C44 -3.5(9) . . . . ?
C41 C40 C45 C46 -35.9(11) . . . . ?
RU1 C40 C45 C46 -107.8(8) . . . . ?
C43 C44 C45 C40 -68.9(11) . . . . ?
RU1 C44 C45 C40 3.6(9) . . . . ?
C43 C44 C45 C46 34.6(12) . . . . ?
RU1 C44 C45 C46 107.1(8) . . . . ?
C40 C45 C46 C42 52.5(10) . . . . ?
C44 C45 C46 C42 -51.2(10) . . . . ?
C43 C42 C46 C45 50.3(11) . . . . ?
C41 C42 C46 C45 -51.1(10) . . . . ?
C105 C101 C102 C103 0.8(11) . . . . ?
C106 C101 C102 C103 -163.2(10) . . . . ?
RU2 C101 C102 C103 61.7(7) . . . . ?
C105 C101 C102 C127 178.0(10) . . . . ?
C106 C101 C102 C127 14.0(17) . . . . ?
RU2 C101 C102 C127 -121.1(11) . . . . ?
C105 C101 C102 RU2 -60.9(7) . . . . ?
C106 C101 C102 RU2 135.2(11) . . . . ?
C101 C102 C103 C104 -2.8(12) . . . . ?
C127 C102 C103 C104 180.0(10) . . . . ?
RU2 C102 C103 C104 61.2(7) . . . . ?
C101 C102 C103 RU2 -64.0(7) . . . . ?
C127 C102 C103 RU2 118.8(11) . . . . ?
C102 C103 C104 C105 3.7(12) . . . . ?
RU2 C103 C104 C105 67.2(7) . . . . ?
C102 C103 C104 RU2 -63.5(8) . . . . ?
C102 C101 C105 C104 1.5(12) . . . . ?
C106 C101 C105 C104 167.0(9) . . . . ?
RU2 C101 C105 C104 -58.4(7) . . . . ?
C102 C101 C105 RU2 60.0(7) . . . . ?
C106 C101 C105 RU2 -134.6(9) . . . . ?
C103 C104 C105 C101 -3.2(12) . . . . ?
RU2 C104 C105 C101 62.2(8) . . . . ?
C103 C104 C105 RU2 -65.4(7) . . . . ?
C105 C101 C106 C107 151.4(11) . . . . ?
C102 C101 C106 C107 -46.7(16) . . . . ?
RU2 C101 C106 C107 55.9(15) . . . . ?
C101 C106 C107 C116 76.8(14) . . . . ?
C101 C106 C107 C108 -107.1(14) . . . . ?
C116 C107 C108 C109 -5.5(19) . . . . ?
C106 C107 C108 C109 178.5(11) . . . . ?
C116 C107 C108 C128 175.3(11) . . . . ?
C106 C107 C108 C128 -0.8(19) . . . . ?
C107 C108 C109 C110 -1(2) . . . . ?
C128 C108 C109 C110 178.1(11) . . . . ?
C108 C109 C110 C111 -171.9(11) . . . . ?
C108 C109 C110 C115 4.3(18) . . . . ?
C109 C110 C111 C112 178.0(12) . . . . ?
C115 C110 C111 C112 1.8(18) . . . . ?
C110 C111 C112 C113 -0.1(19) . . . . ?
C111 C112 C113 C114 -0.4(19) . . . . ?
C112 C113 C114 C115 -0.9(18) . . . . ?
C111 C110 C115 C114 -3.0(16) . . . . ?
C109 C110 C115 C114 -179.3(11) . . . . ?
C111 C110 C115 C116 175.5(10) . . . . ?
C109 C110 C115 C116 -0.9(16) . . . . ?
C113 C114 C115 C110 2.6(17) . . . . ?
C113 C114 C115 C116 -175.8(10) . . . . ?
C108 C107 C116 C115 8.9(18) . . . . ?
C106 C107 C116 C115 -175.0(10) . . . . ?
C108 C107 C116 C117 -173.2(11) . . . . ?
C106 C107 C116 C117 3.0(17) . . . . ?
C110 C115 C116 C107 -5.7(16) . . . . ?
C114 C115 C116 C107 172.6(11) . . . . ?
C110 C115 C116 C117 176.2(9) . . . . ?
C114 C115 C116 C117 -5.5(16) . . . . ?
C107 C116 C117 C126 -78.4(15) . . . . ?
C115 C116 C117 C126 99.6(12) . . . . ?
C107 C116 C117 C118 102.5(13) . . . . ?
C115 C116 C117 C118 -79.4(12) . . . . ?
C126 C117 C118 C119 175.5(10) . . . . ?
C116 C117 C118 C119 -5.4(15) . . . . ?
C126 C117 C118 C123 -3.3(15) . . . . ?
C116 C117 C118 C123 175.8(9) . . . . ?
C117 C118 C119 C120 -177.2(11) . . . . ?
C123 C118 C119 C120 1.6(17) . . . . ?
C118 C119 C120 C121 -0.7(19) . . . . ?
C119 C120 C121 C122 -1(2) . . . . ?
C120 C121 C122 C123 1(2) . . . . ?
C121 C122 C123 C124 178.9(12) . . . . ?
C121 C122 C123 C118 -0.5(18) . . . . ?
C119 C118 C123 C124 179.5(10) . . . . ?
C117 C118 C123 C124 -1.6(15) . . . . ?
C119 C118 C123 C122 -1.0(15) . . . . ?
C117 C118 C123 C122 177.9(10) . . . . ?
C122 C123 C124 C125 -174.9(11) . . . . ?
C118 C123 C124 C125 4.5(16) . . . . ?
C123 C124 C125 C126 -2.6(17) . . . . ?
C123 C124 C125 C134 -179.1(11) . . . . ?
C118 C117 C126 C125 5.3(16) . . . . ?
C116 C117 C126 C125 -173.7(10) . . . . ?
C118 C117 C126 C127 -172.7(9) . . . . ?
C116 C117 C126 C127 8.3(15) . . . . ?
C124 C125 C126 C117 -2.4(17) . . . . ?
C134 C125 C126 C117 174.3(11) . . . . ?
C124 C125 C126 C127 175.6(10) . . . . ?
C134 C125 C126 C127 -7.7(16) . . . . ?
C117 C126 C127 C102 84.6(12) . . . . ?
C125 C126 C127 C102 -93.4(12) . . . . ?
C103 C102 C127 C126 114.1(12) . . . . ?
C101 C102 C127 C126 -62.6(13) . . . . ?
RU2 C102 C127 C126 -156.9(8) . . . . ?
C109 C108 C128 C129 55.4(17) . . . . ?
C107 C108 C128 C129 -125.3(14) . . . . ?
C109 C108 C128 C133 -121.0(13) . . . . ?
C107 C108 C128 C133 58.3(17) . . . . ?
C133 C128 C129 C130 -1(2) . . . . ?
C108 C128 C129 C130 -177.2(13) . . . . ?
C128 C129 C130 C131 1(2) . . . . ?
C129 C130 C131 C132 -1(2) . . . . ?
C130 C131 C132 C133 0(2) . . . . ?
C129 C128 C133 C132 -0.3(18) . . . . ?
C108 C128 C133 C132 176.2(12) . . . . ?
C131 C132 C133 C128 0.6(19) . . . . ?
C124 C125 C134 C139 84.7(14) . . . . ?
C126 C125 C134 C139 -91.8(13) . . . . ?
C124 C125 C134 C135 -97.9(15) . . . . ?
C126 C125 C134 C135 85.5(14) . . . . ?
C139 C134 C135 C136 2.6(16) . . . . ?
C125 C134 C135 C136 -174.7(11) . . . . ?
C134 C135 C136 C137 -0.1(17) . . . . ?
C135 C136 C137 C138 -1.8(18) . . . . ?
C136 C137 C138 C139 1(2) . . . . ?
C135 C134 C139 C138 -3.3(16) . . . . ?
C125 C134 C139 C138 174.1(14) . . . . ?
C137 C138 C139 C134 1.5(19) . . . . ?
C145 C140 C141 C142 0.6(12) . . . . ?
RU2 C140 C141 C142 92.7(8) . . . . ?
C145 C140 C141 RU2 -92.1(8) . . . . ?
C140 C141 C142 C143 -69.3(12) . . . . ?
RU2 C141 C142 C143 3.5(10) . . . . ?
C140 C141 C142 C146 32.4(12) . . . . ?
RU2 C141 C142 C146 105.2(9) . . . . ?
C141 C142 C143 C144 70.0(13) . . . . ?
C146 C142 C143 C144 -32.7(13) . . . . ?
C141 C142 C143 RU2 -3.6(10) . . . . ?
C146 C142 C143 RU2 -106.3(9) . . . . ?
C142 C143 C144 C145 -1.4(14) . . . . ?
RU2 C143 C144 C145 92.1(8) . . . . ?
C142 C143 C144 RU2 -93.6(10) . . . . ?
C141 C140 C145 C146 -33.7(12) . . . . ?
RU2 C140 C145 C146 -106.9(8) . . . . ?
C141 C140 C145 C144 68.8(11) . . . . ?
RU2 C140 C145 C144 -4.5(9) . . . . ?
C143 C144 C145 C140 -68.2(11) . . . . ?
RU2 C144 C145 C140 4.5(9) . . . . ?
C143 C144 C145 C146 35.3(12) . . . . ?
RU2 C144 C145 C146 108.1(8) . . . . ?
C140 C145 C146 C142 50.6(11) . . . . ?
C144 C145 C146 C142 -52.7(11) . . . . ?
C141 C142 C146 C145 -49.9(11) . . . . ?
C143 C142 C146 C145 51.6(12) . . . . ?
C50A O1A C47A C48A -20(6) . . . . ?
O1A C47A C48A C49A 36(5) . . . . ?
C47A C48A C49A C50A -37(5) . . . . ?
C47A O1A C50A C49A -6(6) . . . . ?
C48A C49A C50A O1A 29(6) . . . . ?
C50B O1B C47B C48B 54(6) . . . . ?
O1B C47B C48B C49B -45(7) . . . . ?
C47B C48B C49B C50B 22(8) . . . . ?
C47B O1B C50B C49B -42(6) . . . . ?
C48B C49B C50B O1B 10(8) . . . . ?
C54 O2 C51 C52 -32.1(18) . . . . ?
O2 C51 C52 C53 17.4(17) . . . . ?
C51 C52 C53 C54 3(2) . . . . ?
C51 O2 C54 C53 35(2) . . . . ?
C52 C53 C54 O2 -23(2) . . . . ?
C58A O3A C55A C56A -26(10) . . . . ?
O3A C55A C56A C57A 3(9) . . . . ?
C55A C56A C57A C58A 19(8) . . . . ?
C55A O3A C58A C57A 38(9) . . . . ?
C56A C57A C58A O3A -34(8) . . . . ?
C58B O3B C55B C56B 18(4) . . . . ?
O3B C55B C56B C57B -34(3) . . . . ?
C55B C56B C57B C58B 36(3) . . . . ?
C55B O3B C58B C57B 5(4) . . . . ?
C56B C57B C58B O3B -27(3) . . . . ?
C62A O4A C59A C60A -37(5) . . . . ?
O4A C59A C60A C61A 11(6) . . . . ?
C59A C60A C61A C62A 17(7) . . . . ?
C59A O4A C62A C61A 50(6) . . . . ?
C60A C61A C62A O4A -38(7) . . . . ?
C62B O4B C59B C60B -36(5) . . . . ?
O4B C59B C60B C61B 31(5) . . . . ?
C59B C60B C61B C62B -16(7) . . . . ?
C59B O4B C62B C61B 24(6) . . . . ?
C60B C61B C62B O4B -4(7) . . . . ?

_refine_diff_density_max         1.583
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.102

