# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_d047
_database_code_depnum_ccdc_archive 'CCDC 1028107'
_audit_update_record             
;
2014-10-08 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H32 Cl2 N2 Ru'
_chemical_formula_weight         556.52

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'
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   P2(1)/n

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

_cell_length_a                   12.388(4)
_cell_length_b                   12.257(4)
_cell_length_c                   16.757(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.776(6)
_cell_angle_gamma                90.00
_cell_volume                     2481.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5541
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.25

_exptl_crystal_description       Thin_Plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3734
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17260
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5682
_reflns_number_gt                4868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0386P)²+1.3114P] 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         5682
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
Ru1 Ru 0.683707(15) 0.400518(14) 0.809354(11) 0.01302(7) Uani 1 1 d . . .
Cl1 Cl 0.66980(5) 0.35742(5) 0.66714(3) 0.01784(13) Uani 1 1 d . . .
Cl2 Cl 0.59575(5) 0.22312(4) 0.81259(3) 0.01576(12) Uani 1 1 d . . .
N1 N 0.92538(16) 0.35366(15) 0.79882(12) 0.0146(4) Uani 1 1 d . . .
N2 N 0.88387(16) 0.26354(15) 0.90042(12) 0.0147(4) Uani 1 1 d . . .
C1 C 0.83989(19) 0.33126(18) 0.83646(14) 0.0148(5) Uani 1 1 d . . .
C2 C 1.02265(19) 0.30228(19) 0.83927(14) 0.0155(5) Uani 1 1 d . . .
C3 C 1.1297(2) 0.3041(2) 0.82549(16) 0.0226(5) Uani 1 1 d . . .
H3 H 1.1471 0.3436 0.7812 0.027 Uiso 1 1 calc R . .
C4 C 1.2092(2) 0.2453(2) 0.87974(17) 0.0248(6) Uani 1 1 d . . .
H4 H 1.2832 0.2445 0.8725 0.030 Uiso 1 1 calc R . .
C5 C 1.1834(2) 0.1873(2) 0.94462(16) 0.0217(5) Uani 1 1 d . . .
H5 H 1.2403 0.1485 0.9808 0.026 Uiso 1 1 calc R . .
C6 C 1.0768(2) 0.18471(19) 0.95770(15) 0.0188(5) Uani 1 1 d . . .
H6 H 1.0592 0.1442 1.0014 0.023 Uiso 1 1 calc R . .
C7 C 0.99665(19) 0.24431(18) 0.90375(14) 0.0147(5) Uani 1 1 d . . .
C8 C 0.9260(2) 0.43737(19) 0.73562(14) 0.0175(5) Uani 1 1 d . . .
H8A H 0.9727 0.4992 0.7607 0.021 Uiso 1 1 calc R . .
H8B H 0.8497 0.4652 0.7159 0.021 Uiso 1 1 calc R . .
C9 C 0.9681(2) 0.39622(19) 0.66358(15) 0.0169(5) Uani 1 1 d . . .
C10 C 0.9317(2) 0.2991(2) 0.62455(16) 0.0225(5) Uani 1 1 d . . .
H10 H 0.8798 0.2555 0.6443 0.027 Uiso 1 1 calc R . .
C11 C 0.9702(2) 0.2648(2) 0.55682(16) 0.0245(6) Uani 1 1 d . . .
H11 H 0.9454 0.1974 0.5311 0.029 Uiso 1 1 calc R . .
C12 C 1.0441(2) 0.3281(2) 0.52678(17) 0.0300(6) Uani 1 1 d . . .
H12 H 1.0702 0.3047 0.4804 0.036 Uiso 1 1 calc R . .
C13 C 1.0798(2) 0.4257(2) 0.56458(19) 0.0322(7) Uani 1 1 d . . .
H13 H 1.1306 0.4696 0.5439 0.039 Uiso 1 1 calc R . .
C14 C 1.0421(2) 0.4605(2) 0.63263(16) 0.0239(6) Uani 1 1 d . . .
H14 H 1.0669 0.5280 0.6580 0.029 Uiso 1 1 calc R . .
C15 C 0.8250(2) 0.22311(19) 0.96195(14) 0.0163(5) Uani 1 1 d . . .
H15 H 0.7470 0.2498 0.9456 0.020 Uiso 1 1 calc R . .
C16 C 0.8207(2) 0.09917(19) 0.96148(17) 0.0227(5) Uani 1 1 d . . .
H16A H 0.7786 0.0738 0.9082 0.034 Uiso 1 1 calc R . .
H16B H 0.7847 0.0739 1.0046 0.034 Uiso 1 1 calc R . .
H16C H 0.8962 0.0700 0.9713 0.034 Uiso 1 1 calc R . .
C17 C 0.8746(2) 0.2705(2) 1.04655(15) 0.0214(5) Uani 1 1 d . . .
H17A H 0.9456 0.2350 1.0693 0.032 Uiso 1 1 calc R . .
H17B H 0.8237 0.2579 1.0828 0.032 Uiso 1 1 calc R . .
H17C H 0.8862 0.3491 1.0417 0.032 Uiso 1 1 calc R . .
C18 C 0.7588(2) 0.54887(19) 0.87306(15) 0.0189(5) Uani 1 1 d . . .
C19 C 0.7050(2) 0.48849(19) 0.92608(15) 0.0192(5) Uani 1 1 d . . .
H19 H 0.7506 0.4549 0.9769 0.023 Uiso 1 1 calc R . .
C20 C 0.5935(2) 0.4574(2) 0.89931(15) 0.0199(5) Uani 1 1 d . . .
H20 H 0.5621 0.4022 0.9319 0.024 Uiso 1 1 calc R . .
C21 C 0.5285(2) 0.49053(19) 0.82132(15) 0.0181(5) Uani 1 1 d . . .
C22 C 0.5822(2) 0.54827(19) 0.76982(15) 0.0179(5) Uani 1 1 d . . .
H22 H 0.5447 0.5554 0.7108 0.021 Uiso 1 1 calc R . .
C23 C 0.6974(2) 0.57664(19) 0.79414(16) 0.0179(5) Uani 1 1 d . . .
H23 H 0.7367 0.6056 0.7525 0.022 Uiso 1 1 calc R . .
C24 C 0.8777(2) 0.5809(2) 0.90143(17) 0.0239(6) Uani 1 1 d . . .
H24A H 0.9061 0.6070 0.8547 0.036 Uiso 1 1 calc R . .
H24B H 0.9210 0.5176 0.9259 0.036 Uiso 1 1 calc R . .
H24C H 0.8840 0.6392 0.9423 0.036 Uiso 1 1 calc R . .
C25 C 0.4077(2) 0.4568(2) 0.79760(17) 0.0233(5) Uani 1 1 d . . .
H25 H 0.3999 0.3856 0.8250 0.028 Uiso 1 1 calc R . .
C26 C 0.3669(2) 0.4406(3) 0.70589(19) 0.0366(7) Uani 1 1 d . . .
H26A H 0.3627 0.5114 0.6782 0.055 Uiso 1 1 calc R . .
H26B H 0.2933 0.4070 0.6948 0.055 Uiso 1 1 calc R . .
H26C H 0.4184 0.3930 0.6855 0.055 Uiso 1 1 calc R . .
C27 C 0.3379(2) 0.5416(3) 0.8306(2) 0.0392(8) Uani 1 1 d . . .
H27A H 0.3648 0.5486 0.8899 0.059 Uiso 1 1 calc R . .
H27B H 0.2603 0.5183 0.8185 0.059 Uiso 1 1 calc R . .
H27C H 0.3440 0.6122 0.8045 0.059 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
Ru1 C1 2.069(2) . ?
Ru1 C20 2.180(2) . ?
Ru1 C23 2.185(2) . ?
Ru1 C19 2.198(2) . ?
Ru1 C18 2.207(2) . ?
Ru1 C22 2.220(2) . ?
Ru1 C21 2.264(2) . ?
Ru1 Cl1 2.4096(10) . ?
Ru1 Cl2 2.4380(9) . ?
N1 C1 1.375(3) . ?
N1 C2 1.395(3) . ?
N1 C8 1.476(3) . ?
N2 C1 1.370(3) . ?
N2 C7 1.406(3) . ?
N2 C15 1.474(3) . ?
C2 C7 1.389(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.505(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.385(4) . ?
C9 C14 1.393(3) . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.520(3) . ?
C15 C17 1.530(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.414(3) . ?
C18 C19 1.429(4) . ?
C18 C24 1.497(3) . ?
C19 C20 1.407(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.434(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.394(3) . ?
C21 C25 1.519(3) . ?
C22 C23 1.437(3) . ?
C22 H22 1.0000 . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.521(4) . ?
C25 C27 1.531(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C20 125.23(9) . . ?
C1 Ru1 C23 109.76(9) . . ?
C20 Ru1 C23 80.18(9) . . ?
C1 Ru1 C19 94.78(9) . . ?
C20 Ru1 C19 37.51(10) . . ?
C23 Ru1 C19 67.79(9) . . ?
C1 Ru1 C18 87.60(9) . . ?
C20 Ru1 C18 68.14(9) . . ?
C23 Ru1 C18 37.55(9) . . ?
C19 Ru1 C18 37.86(9) . . ?
C1 Ru1 C22 147.16(9) . . ?
C20 Ru1 C22 66.57(9) . . ?
C23 Ru1 C22 38.06(9) . . ?
C19 Ru1 C22 79.29(9) . . ?
C18 Ru1 C22 67.83(9) . . ?
C1 Ru1 C21 162.13(9) . . ?
C20 Ru1 C21 37.59(9) . . ?
C23 Ru1 C21 67.55(9) . . ?
C19 Ru1 C21 67.62(9) . . ?
C18 Ru1 C21 80.27(9) . . ?
C22 Ru1 C21 36.20(9) . . ?
C1 Ru1 Cl1 89.20(6) . . ?
C20 Ru1 Cl1 144.94(7) . . ?
C23 Ru1 Cl1 95.26(7) . . ?
C19 Ru1 Cl1 162.95(7) . . ?
C18 Ru1 Cl1 126.10(7) . . ?
C22 Ru1 Cl1 88.38(7) . . ?
C21 Ru1 Cl1 108.55(6) . . ?
C1 Ru1 Cl2 91.72(7) . . ?
C20 Ru1 Cl2 88.28(7) . . ?
C23 Ru1 Cl2 158.50(7) . . ?
C19 Ru1 Cl2 112.59(7) . . ?
C18 Ru1 Cl2 150.06(7) . . ?
C22 Ru1 Cl2 120.51(7) . . ?
C21 Ru1 Cl2 92.30(7) . . ?
Cl1 Ru1 Cl2 83.80(2) . . ?
C1 N1 C2 110.93(19) . . ?
C1 N1 C8 126.5(2) . . ?
C2 N1 C8 121.44(19) . . ?
C1 N2 C7 110.6(2) . . ?
C1 N2 C15 125.3(2) . . ?
C7 N2 C15 123.84(19) . . ?
N2 C1 N1 105.5(2) . . ?
N2 C1 Ru1 127.67(17) . . ?
N1 C1 Ru1 126.52(17) . . ?
C7 C2 N1 106.5(2) . . ?
C7 C2 C3 121.9(2) . . ?
N1 C2 C3 131.5(2) . . ?
C4 C3 C2 116.6(2) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 121.8(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 116.9(2) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C2 C7 C6 121.2(2) . . ?
C2 C7 N2 106.4(2) . . ?
C6 C7 N2 132.3(2) . . ?
N1 C8 C9 113.6(2) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C14 118.9(2) . . ?
C10 C9 C8 122.1(2) . . ?
C14 C9 C8 118.9(2) . . ?
C9 C10 C11 120.7(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
N2 C15 C16 110.8(2) . . ?
N2 C15 C17 111.17(19) . . ?
C16 C15 C17 113.0(2) . . ?
N2 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.6(2) . . ?
C23 C18 C24 121.5(2) . . ?
C19 C18 C24 120.0(2) . . ?
C23 C18 Ru1 70.36(13) . . ?
C19 C18 Ru1 70.71(13) . . ?
C24 C18 Ru1 130.52(17) . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 Ru1 70.57(13) . . ?
C18 C19 Ru1 71.43(14) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
Ru1 C19 H19 119.3 . . ?
C19 C20 C21 121.9(2) . . ?
C19 C20 Ru1 71.93(14) . . ?
C21 C20 Ru1 74.37(14) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
Ru1 C20 H20 118.8 . . ?
C22 C21 C20 117.3(2) . . ?
C22 C21 C25 123.7(2) . . ?
C20 C21 C25 118.9(2) . . ?
C22 C21 Ru1 70.21(14) . . ?
C20 C21 Ru1 68.05(14) . . ?
C25 C21 Ru1 130.64(17) . . ?
C21 C22 C23 121.8(2) . . ?
C21 C22 Ru1 73.59(14) . . ?
C23 C22 Ru1 69.62(13) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
Ru1 C22 H22 118.4 . . ?
C18 C23 C22 120.1(2) . . ?
C18 C23 Ru1 72.09(14) . . ?
C22 C23 Ru1 72.31(13) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
Ru1 C23 H23 119.6 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C26 112.8(2) . . ?
C21 C25 C27 108.8(2) . . ?
C26 C25 C27 111.4(2) . . ?
C21 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.096
