# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 935100'
_audit_update_record             
;
2013-04-20 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
#TrackingRef '19676_web_deposit_cif_file_0_VILVAMANIN_1366460521.ru-het-3-2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H68 N8 O10 Ru'
_chemical_formula_weight         1140.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   11.453(5)
_cell_length_b                   25.177(5)
_cell_length_c                   19.727(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 101.668(5)
_cell_angle_gamma                90.000
_cell_volume                     5571(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4916
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20805
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4916
_reflns_number_gt                3849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0433P)²+20.7129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4916
_refine_ls_number_parameters     359
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.096
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.5000 0.20462(2) 0.7500 0.01918(19) Uani 1 2 d S . .
N4 N 0.5885(3) 0.46284(16) 0.7894(2) 0.0235(10) Uani 1 1 d . . .
N2 N 0.5760(3) 0.20118(16) 0.6636(2) 0.0233(9) Uani 1 1 d . . .
C20 C 0.5000 0.5500(3) 0.7500 0.0234(17) Uani 1 2 d S . .
O1 O 0.5305(4) 0.74429(15) 0.8070(2) 0.0513(12) Uani 1 1 d . . .
C27 C 0.5000 0.4914(3) 0.7500 0.0223(16) Uani 1 2 d S . .
N3 N 0.6037(3) 0.26707(16) 0.7935(2) 0.0226(10) Uani 1 1 d . . .
C2 C 0.4228(4) 0.13745(18) 0.6302(3) 0.0219(11) Uani 1 1 d . . .
N1 N 0.3953(3) 0.14702(15) 0.6934(2) 0.0217(10) Uani 1 1 d . . .
C14 C 0.5565(4) 0.31599(19) 0.7738(3) 0.0218(11) Uani 1 1 d . . .
C23 C 0.5000 0.6617(3) 0.7500 0.0256(17) Uani 1 2 d S . .
C15 C 0.6136(4) 0.36357(18) 0.7985(2) 0.0206(11) Uani 1 1 d . . .
C8 C 0.4868(5) 0.1229(2) 0.5013(3) 0.0342(14) Uani 1 1 d . . .
H8 H 0.5068 0.1183 0.4583 0.041 Uiso 1 1 calc R . .
C17 C 0.7729(5) 0.3110(2) 0.8624(3) 0.0327(14) Uani 1 1 d . . .
H17 H 0.8471 0.3082 0.8919 0.039 Uiso 1 1 calc R . .
C18 C 0.5544(4) 0.41174(19) 0.7737(2) 0.0213(11) Uani 1 1 d . . .
C9 C 0.5521(4) 0.1599(2) 0.5492(3) 0.0291(13) Uani 1 1 d . . .
C3 C 0.3604(4) 0.1005(2) 0.5829(3) 0.0262(12) Uani 1 1 d . . .
C1 C 0.5188(4) 0.16690(19) 0.6138(2) 0.0216(11) Uani 1 1 d . . .
C22 C 0.5637(4) 0.63330(19) 0.8053(3) 0.0283(13) Uani 1 1 d . . .
H22 H 0.6066 0.6515 0.8433 0.034 Uiso 1 1 calc R . .
C16 C 0.7243(4) 0.3597(2) 0.8438(3) 0.0267(12) Uani 1 1 d . . .
H16 H 0.7649 0.3904 0.8612 0.032 Uiso 1 1 calc R . .
C7 C 0.3958(5) 0.0943(2) 0.5176(3) 0.0346(14) Uani 1 1 d . . .
H7 H 0.3554 0.0700 0.4856 0.042 Uiso 1 1 calc R . .
C21 C 0.5649(4) 0.5783(2) 0.8054(3) 0.0275(12) Uani 1 1 d . . .
H21 H 0.6095 0.5602 0.8429 0.033 Uiso 1 1 calc R . .
C11 C 0.7069(5) 0.2228(2) 0.5869(3) 0.0341(14) Uani 1 1 d . . .
H11 H 0.7720 0.2424 0.5795 0.041 Uiso 1 1 calc R . .
C10 C 0.6495(5) 0.1893(2) 0.5372(3) 0.0343(14) Uani 1 1 d . . .
H10 H 0.6748 0.1860 0.4954 0.041 Uiso 1 1 calc R . .
C24 C 0.5000 0.7213(3) 0.7500 0.035(2) Uani 1 2 d S . .
C6 C 0.3079(4) 0.1180(2) 0.7108(3) 0.0318(13) Uani 1 1 d . . .
H6 H 0.2889 0.1234 0.7539 0.038 Uiso 1 1 calc R . .
C12 C 0.6680(4) 0.2277(2) 0.6492(3) 0.0289(13) Uani 1 1 d . . .
H12 H 0.7089 0.2508 0.6825 0.035 Uiso 1 1 calc R . .
C4 C 0.2708(5) 0.0712(2) 0.6040(3) 0.0367(14) Uani 1 1 d . . .
H4 H 0.2290 0.0456 0.5748 0.044 Uiso 1 1 calc R . .
C13 C 0.7098(4) 0.2654(2) 0.8368(3) 0.0283(13) Uani 1 1 d . . .
H13 H 0.7430 0.2324 0.8504 0.034 Uiso 1 1 calc R . .
C5 C 0.2447(5) 0.0800(2) 0.6672(3) 0.0391(15) Uani 1 1 d . . .
H5 H 0.1846 0.0607 0.6812 0.047 Uiso 1 1 calc R . .
O10 O 0.7764(4) 0.48959(16) 0.8924(2) 0.0437(11) Uani 1 1 d . . .
O2 O 0.4648(7) 0.7225(3) 0.9278(3) 0.118(3) Uani 1 1 d D . .
H2 H 0.4884 0.7193 0.8914 0.177 Uiso 1 1 calc RD . .
O4 O 0.6012(6) 0.8415(2) 0.8605(3) 0.0798(17) Uani 1 1 d D . .
C35 C 0.6705(8) 0.8683(3) 0.8219(4) 0.080(3) Uani 1 1 d . . .
H35A H 0.6189 0.8867 0.7842 0.095 Uiso 1 1 calc R . .
H35B H 0.7175 0.8428 0.8019 0.095 Uiso 1 1 calc R . .
C39 C 0.8642(6) 0.5173(3) 0.8661(5) 0.075(3) Uani 1 1 d D . .
H39A H 0.8241 0.5433 0.8332 0.090 Uiso 1 1 calc R . .
H39B H 0.9125 0.5367 0.9041 0.090 Uiso 1 1 calc R . .
C40 C 0.9383(11) 0.4892(4) 0.8349(7) 0.173(7) Uani 1 1 d D . .
H40A H 0.9936 0.5129 0.8198 0.259 Uiso 1 1 calc R . .
H40B H 0.8929 0.4708 0.7956 0.259 Uiso 1 1 calc R . .
H40C H 0.9813 0.4639 0.8669 0.259 Uiso 1 1 calc R . .
C44 C 0.4878(8) 0.6773(3) 0.9653(4) 0.077(2) Uani 1 1 d . . .
H44A H 0.5733 0.6736 0.9811 0.093 Uiso 1 1 calc R . .
H44B H 0.4598 0.6471 0.9360 0.093 Uiso 1 1 calc R . .
C45 C 0.4310(9) 0.6769(4) 1.0247(5) 0.113(4) Uani 1 1 d . . .
H45A H 0.4499 0.6443 1.0499 0.169 Uiso 1 1 calc R . .
H45B H 0.3462 0.6796 1.0093 0.169 Uiso 1 1 calc R . .
H45C H 0.4593 0.7064 1.0543 0.169 Uiso 1 1 calc R . .
C41 C 0.7508(9) 0.9068(4) 0.8636(6) 0.130(4) Uani 1 1 d . . .
H41A H 0.7964 0.9248 0.8348 0.195 Uiso 1 1 calc R . .
H41B H 0.8038 0.8885 0.9001 0.195 Uiso 1 1 calc R . .
H41C H 0.7047 0.9322 0.8832 0.195 Uiso 1 1 calc R . .
O7 O 0.5251(8) 0.4970(5) 0.9665(5) 0.223(6) Uani 1 1 d . . .
C48 C 0.6492(10) 0.5214(4) 0.9878(5) 0.114(4) Uani 1 1 d . . .
H48A H 0.6889 0.5203 0.9494 0.171 Uiso 1 1 calc R . .
H48B H 0.6946 0.5017 1.0258 0.171 Uiso 1 1 calc R . .
H48C H 0.6422 0.5577 1.0017 0.171 Uiso 1 1 calc R . .
H10A H 0.708(7) 0.485(3) 0.861(4) 0.09(3) Uiso 1 1 d . . .
H4A H 0.555(9) 0.813(3) 0.837(5) 0.19(5) Uiso 1 1 d D . .


_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 N3 2.051(4) 2_656 ?
Ru1 N3 2.051(4) . ?
Ru1 N1 2.061(4) . ?
Ru1 N1 2.061(4) 2_656 ?
Ru1 N2 2.067(4) . ?
Ru1 N2 2.067(4) 2_656 ?
N4 C27 1.352(5) . ?
N4 C18 1.362(6) . ?
N2 C12 1.326(6) . ?
N2 C1 1.370(6) . ?
C20 C21 1.388(6) 2_656 ?
C20 C21 1.388(6) . ?
C20 C27 1.475(9) . ?
O1 C24 1.249(5) . ?
C27 N4 1.352(5) 2_656 ?
N3 C13 1.337(6) . ?
N3 C14 1.370(6) . ?
C2 N1 1.367(6) . ?
C2 C3 1.405(7) . ?
C2 C1 1.416(7) . ?
N1 C6 1.340(6) . ?
C14 C15 1.404(6) . ?
C14 C14 1.437(9) 2_656 ?
C23 C22 1.383(6) 2_656 ?
C23 C22 1.383(6) . ?
C23 C24 1.501(10) . ?
C15 C16 1.398(7) . ?
C15 C18 1.427(6) . ?
C8 C7 1.358(8) . ?
C8 C9 1.426(7) . ?
C8 H8 0.9300 . ?
C17 C16 1.367(7) . ?
C17 C13 1.395(7) . ?
C17 H17 0.9300 . ?
C18 C18 1.399(9) 2_656 ?
C9 C10 1.398(7) . ?
C9 C1 1.414(7) . ?
C3 C4 1.393(7) . ?
C3 C7 1.436(7) . ?
C22 C21 1.385(7) . ?
C22 H22 0.9300 . ?
C16 H16 0.9300 . ?
C7 H7 0.9300 . ?
C21 H21 0.9300 . ?
C11 C10 1.358(7) . ?
C11 C12 1.395(7) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C24 O1 1.249(5) 2_656 ?
C6 C5 1.388(7) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C4 C5 1.357(8) . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
O10 C39 1.405(8) . ?
O10 H10A 0.91(7) . ?
O2 C44 1.353(9) . ?
O2 H2 0.8200 . ?
O4 C35 1.382(8) . ?
O4 H4A 0.96(2) . ?
C35 C41 1.468(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C39 C40 1.346(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C44 C45 1.450(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O7 C48 1.528(13) . ?
O7 O7 1.553(17) 5_667 ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
N3 Ru1 N3 79.9(2) 2_656 . ?
N3 Ru1 N1 95.07(15) 2_656 . ?
N3 Ru1 N1 172.07(16) . . ?
N3 Ru1 N1 172.07(16) 2_656 2_656 ?
N3 Ru1 N1 95.08(15) . 2_656 ?
N1 Ru1 N1 90.5(2) . 2_656 ?
N3 Ru1 N2 89.53(16) 2_656 . ?
N3 Ru1 N2 94.16(16) . . ?
N1 Ru1 N2 79.57(16) . . ?
N1 Ru1 N2 97.01(16) 2_656 . ?
N3 Ru1 N2 94.16(16) 2_656 2_656 ?
N3 Ru1 N2 89.53(16) . 2_656 ?
N1 Ru1 N2 97.01(16) . 2_656 ?
N1 Ru1 N2 79.57(16) 2_656 2_656 ?
N2 Ru1 N2 175.2(2) . 2_656 ?
C27 N4 C18 103.0(4) . . ?
C12 N2 C1 116.7(4) . . ?
C12 N2 Ru1 129.8(4) . . ?
C1 N2 Ru1 113.4(3) . . ?
C21 C20 C21 118.1(6) 2_656 . ?
C21 C20 C27 120.9(3) 2_656 . ?
C21 C20 C27 120.9(3) . . ?
N4 C27 N4 115.8(6) 2_656 . ?
N4 C27 C20 122.1(3) 2_656 . ?
N4 C27 C20 122.1(3) . . ?
C13 N3 C14 117.7(4) . . ?
C13 N3 Ru1 128.2(3) . . ?
C14 N3 Ru1 114.1(3) . . ?
N1 C2 C3 122.8(5) . . ?
N1 C2 C1 116.6(4) . . ?
C3 C2 C1 120.6(5) . . ?
C6 N1 C2 117.4(4) . . ?
C6 N1 Ru1 128.9(4) . . ?
C2 N1 Ru1 113.7(3) . . ?
N3 C14 C15 122.6(4) . . ?
N3 C14 C14 115.9(3) . 2_656 ?
C15 C14 C14 121.4(3) . 2_656 ?
C22 C23 C22 117.7(6) 2_656 . ?
C22 C23 C24 121.1(3) 2_656 . ?
C22 C23 C24 121.1(3) . . ?
C16 C15 C14 117.5(4) . . ?
C16 C15 C18 125.7(4) . . ?
C14 C15 C18 116.8(4) . . ?
C7 C8 C9 121.1(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C16 C17 C13 119.2(5) . . ?
C16 C17 H17 120.4 . . ?
C13 C17 H17 120.4 . . ?
N4 C18 C18 109.1(3) . 2_656 ?
N4 C18 C15 129.1(4) . . ?
C18 C18 C15 121.8(3) 2_656 . ?
C10 C9 C1 117.2(5) . . ?
C10 C9 C8 124.3(5) . . ?
C1 C9 C8 118.5(5) . . ?
C4 C3 C2 117.3(5) . . ?
C4 C3 C7 124.6(5) . . ?
C2 C3 C7 118.0(5) . . ?
N2 C1 C9 123.2(5) . . ?
N2 C1 C2 116.6(4) . . ?
C9 C1 C2 120.3(5) . . ?
C23 C22 C21 121.4(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C8 C7 C3 121.5(5) . . ?
C8 C7 H7 119.2 . . ?
C3 C7 H7 119.2 . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
O1 C24 O1 124.8(7) 2_656 . ?
O1 C24 C23 117.6(4) 2_656 . ?
O1 C24 C23 117.6(4) . . ?
N1 C6 C5 122.7(5) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N2 C12 C11 123.6(5) . . ?
N2 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N3 C13 C17 122.9(5) . . ?
N3 C13 H13 118.6 . . ?
C17 C13 H13 118.6 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C39 O10 H10A 113(5) . . ?
C44 O2 H2 109.5 . . ?
C35 O4 H4A 116(7) . . ?
O4 C35 C41 112.2(7) . . ?
O4 C35 H35A 109.2 . . ?
C41 C35 H35A 109.2 . . ?
O4 C35 H35B 109.2 . . ?
C41 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C40 C39 O10 118.3(7) . . ?
C40 C39 H39A 107.7 . . ?
O10 C39 H39A 107.7 . . ?
C40 C39 H39B 107.7 . . ?
O10 C39 H39B 107.7 . . ?
H39A C39 H39B 107.1 . . ?
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 . . ?
O2 C44 C45 112.3(8) . . ?
O2 C44 H44A 109.1 . . ?
C45 C44 H44A 109.1 . . ?
O2 C44 H44B 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C48 O7 O7 102.2(12) . 5_667 ?
O7 C48 H48A 109.5 . . ?
O7 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O7 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.094


