# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 1452180'
_audit_update_record             
;
2016-02-08 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;

_audit_creation_date             2013-05-02T14:14:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_name_common            'Compound 1'
_chemical_formula_sum            'C34 H46 P2 Sm'
_chemical_formula_weight         667

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3890(10)
_cell_length_b                   11.0810(10)
_cell_length_c                   18.8320(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.2340(10)
_cell_angle_gamma                90
_cell_volume                     3098.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7062
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.941

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.0502897
_diffrn_orient_matrix_ub_12      -0.0207341
_diffrn_orient_matrix_ub_13      -0.0223475
_diffrn_orient_matrix_ub_21      0.0398936
_diffrn_orient_matrix_ub_22      0.0592488
_diffrn_orient_matrix_ub_23      0.0333617
_diffrn_orient_matrix_ub_31      0.0203747
_diffrn_orient_matrix_ub_32      -0.0648319
_diffrn_orient_matrix_ub_33      0.0376358
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_number            15409
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_reflns_number_total             6266
_reflns_number_gt                4773
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0000P)²+38.1653P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6266
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.169

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Sm1 Sm 0.78480(3) 0.20007(4) 0.73410(2) 0.02022(11) Uani 1 1 d . . .
P1 P 0.75290(14) 0.0704(2) 0.59535(11) 0.0252(4) Uani 1 1 d . . .
P2 P 0.62514(14) 0.26940(19) 0.61831(10) 0.0254(5) Uani 1 1 d . . .
C17 C 0.6618(5) 0.1407(7) 0.8066(4) 0.0242(16) Uani 1 1 d . . .
C19 C 0.8017(5) 0.0622(7) 0.8560(4) 0.0232(16) Uani 1 1 d . . .
C22 C 0.5774(6) 0.2160(9) 0.7988(5) 0.036(2) Uani 1 1 d . . .
H22A H 0.5303 0.1877 0.7562 0.054 Uiso 1 1 calc R . .
H22B H 0.5909 0.3009 0.7916 0.054 Uiso 1 1 calc R . .
H22C H 0.5564 0.2081 0.8434 0.054 Uiso 1 1 calc R . .
C27 C 0.8536(5) 0.4233(7) 0.7451(4) 0.0234(16) Uani 1 1 d . . .
C29 C 0.9604(5) 0.2728(7) 0.7757(4) 0.0238(17) Uani 1 1 d . . .
C32 C 0.7903(6) 0.5227(8) 0.7509(5) 0.037(2) Uani 1 1 d . . .
H32A H 0.758 0.5497 0.7015 0.055 Uiso 1 1 calc R . .
H32B H 0.8243 0.5903 0.7783 0.055 Uiso 1 1 calc R . .
H32C H 0.7469 0.4931 0.7768 0.055 Uiso 1 1 calc R . .
C9 C 0.4630(5) 0.3809(7) 0.5508(4) 0.0240(16) Uani 1 1 d . . .
C18 C 0.7424(5) 0.1574(7) 0.8625(4) 0.0209(16) Uani 1 1 d . . .
C4 C 0.6303(5) 0.0054(7) 0.4679(4) 0.0223(16) Uani 1 1 d . . .
H4 H 0.5724 0.0137 0.4347 0.027 Uiso 1 1 calc R . .
C5 C 0.6497(5) 0.0836(7) 0.5288(4) 0.0222(16) Uani 1 1 d . . .
C3 C 0.6850(5) -0.0817(7) 0.4505(4) 0.0250(17) Uani 1 1 d . . .
C8 C 0.4491(5) 0.2998(7) 0.4894(4) 0.0230(15) Uani 1 1 d . . .
C15 C 0.7570(5) -0.0104(7) 0.7954(4) 0.0235(16) Uani 1 1 d . . .
C16 C 0.6688(5) 0.0352(7) 0.7658(4) 0.0268(17) Uani 1 1 d . . .
C21 C 0.5959(5) -0.0228(8) 0.7078(4) 0.0315(19) Uani 1 1 d . . .
H21A H 0.6198 -0.0944 0.6889 0.047 Uiso 1 1 calc R . .
H21B H 0.5733 0.0344 0.6675 0.047 Uiso 1 1 calc R . .
H21C H 0.5466 -0.0466 0.7289 0.047 Uiso 1 1 calc R . .
C12 C 0.6500(6) -0.1529(8) 0.3811(4) 0.034(2) Uani 1 1 d . . .
H12A H 0.6957 -0.2112 0.3757 0.051 Uiso 1 1 calc R . .
H12B H 0.6362 -0.098 0.3388 0.051 Uiso 1 1 calc R . .
H12C H 0.5952 -0.1959 0.3834 0.051 Uiso 1 1 calc R . .
C2 C 0.7740(5) -0.1037(7) 0.4960(4) 0.0260(17) Uani 1 1 d . . .
C23 C 0.7526(6) 0.2454(7) 0.9244(4) 0.0302(19) Uani 1 1 d . . .
H23A H 0.8142 0.2414 0.9561 0.045 Uiso 1 1 calc R . .
H23B H 0.71 0.2253 0.9531 0.045 Uiso 1 1 calc R . .
H23C H 0.7404 0.3272 0.9044 0.045 Uiso 1 1 calc R . .
C1 C 0.8070(5) -0.0440(8) 0.5602(4) 0.0297(18) Uani 1 1 d . . .
H1 H 0.8653 -0.0666 0.5887 0.036 Uiso 1 1 calc R . .
C28 C 0.9115(5) 0.3611(7) 0.8051(4) 0.0235(16) Uani 1 1 d . . .
C13 C 0.3673(5) 0.3158(8) 0.4257(4) 0.034(2) Uani 1 1 d . . .
H13A H 0.3313 0.3835 0.4358 0.051 Uiso 1 1 calc R . .
H13B H 0.3311 0.2419 0.419 0.051 Uiso 1 1 calc R . .
H13C H 0.3862 0.3324 0.3809 0.051 Uiso 1 1 calc R . .
C26 C 0.8700(6) 0.3788(7) 0.6793(4) 0.0281(18) Uani 1 1 d . . .
C6 C 0.5904(4) 0.1787(6) 0.5390(4) 0.0178(15) Uani 1 1 d . . .
C33 C 0.9254(6) 0.3932(8) 0.8861(4) 0.0321(19) Uani 1 1 d . . .
H33A H 0.9687 0.3372 0.9166 0.048 Uiso 1 1 calc R . .
H33B H 0.8678 0.3873 0.8989 0.048 Uiso 1 1 calc R . .
H33C H 0.9484 0.4759 0.8947 0.048 Uiso 1 1 calc R . .
C11 C 0.8301(7) -0.2002(11) 0.4721(6) 0.038(2) Uani 1 1 d . . .
C25 C 0.9348(5) 0.2841(7) 0.6984(4) 0.0256(17) Uani 1 1 d . . .
C34 C 1.0342(5) 0.1919(9) 0.8188(5) 0.0347(19) Uani 1 1 d . . .
H34A H 1.0389 0.2002 0.8715 0.052 Uiso 1 1 calc R . .
H34B H 1.0915 0.2149 0.8091 0.052 Uiso 1 1 calc R . .
H34C H 1.0202 0.1079 0.8038 0.052 Uiso 1 1 calc R . .
C7 C 0.5093(5) 0.2085(7) 0.4865(4) 0.0247(16) Uani 1 1 d . . .
H7 H 0.4942 0.1595 0.4436 0.03 Uiso 1 1 calc R . .
C20 C 0.7957(6) -0.1252(7) 0.7714(5) 0.033(2) Uani 1 1 d . . .
H20A H 0.7526 -0.1589 0.7281 0.05 Uiso 1 1 calc R . .
H20B H 0.8073 -0.1842 0.8115 0.05 Uiso 1 1 calc R . .
H20C H 0.8522 -0.1063 0.759 0.05 Uiso 1 1 calc R . .
C14 C 0.3935(7) 0.4771(9) 0.5510(5) 0.033(2) Uani 1 1 d . . .
C24 C 0.8913(6) 0.0325(8) 0.9087(4) 0.034(2) Uani 1 1 d . . .
H24A H 0.9077 0.0962 0.9459 0.05 Uiso 1 1 calc R . .
H24B H 0.9374 0.0268 0.8815 0.05 Uiso 1 1 calc R . .
H24C H 0.8868 -0.0447 0.9328 0.05 Uiso 1 1 calc R . .
C10 C 0.5371(5) 0.3727(7) 0.6092(4) 0.0263(17) Uani 1 1 d . . .
H10 H 0.5413 0.4283 0.6484 0.032 Uiso 1 1 calc R . .
C30 C 0.9755(6) 0.2182(8) 0.6465(5) 0.037(2) Uani 1 1 d . . .
H30A H 0.9455 0.2424 0.5959 0.055 Uiso 1 1 calc R . .
H30B H 0.968 0.1311 0.652 0.055 Uiso 1 1 calc R . .
H30C H 1.0398 0.2375 0.6573 0.055 Uiso 1 1 calc R . .
C31 C 0.8320(6) 0.4278(8) 0.6030(4) 0.033(2) Uani 1 1 d . . .
H31A H 0.789 0.4924 0.6044 0.05 Uiso 1 1 calc R . .
H31B H 0.8012 0.363 0.5706 0.05 Uiso 1 1 calc R . .
H31C H 0.881 0.4599 0.5842 0.05 Uiso 1 1 calc R . .
H14B H 0.409(6) 0.510(8) 0.591(5) 0.03(3) Uiso 1 1 d . . .
H14C H 0.378(5) 0.536(7) 0.506(4) 0.03(2) Uiso 1 1 d . . .
H11A H 0.889(6) -0.206(9) 0.505(5) 0.04(3) Uiso 1 1 d . . .
H11B H 0.809(6) -0.265(9) 0.467(5) 0.04(3) Uiso 1 1 d . . .
H11C H 0.846(6) -0.176(8) 0.427(5) 0.05(3) Uiso 1 1 d . . .
H14A H 0.340(6) 0.442(8) 0.547(5) 0.03(3) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Sm1 C27 2.678(7) . ?
Sm1 C15 2.686(8) . ?
Sm1 C17 2.690(7) . ?
Sm1 C18 2.706(7) . ?
Sm1 C19 2.712(7) . ?
Sm1 C28 2.721(8) . ?
Sm1 C26 2.723(8) . ?
Sm1 C16 2.727(8) . ?
Sm1 C29 2.730(7) . ?
Sm1 C25 2.732(7) . ?
Sm1 P1 2.909(2) . ?
Sm1 P2 2.927(2) . ?
P1 C1 1.740(8) . ?
P1 C5 1.752(8) . ?
P2 C10 1.747(8) . ?
P2 C6 1.763(7) . ?
C17 C18 1.412(10) . ?
C17 C16 1.418(11) . ?
C17 C22 1.518(11) . ?
C19 C15 1.417(10) . ?
C19 C18 1.421(10) . ?
C19 C24 1.508(11) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C27 C28 1.420(10) . ?
C27 C26 1.416(10) . ?
C27 C32 1.493(11) . ?
C29 C25 1.410(10) . ?
C29 C28 1.431(10) . ?
C29 C34 1.506(10) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C9 C10 1.363(10) . ?
C9 C8 1.435(10) . ?
C9 C14 1.511(11) . ?
C18 C23 1.496(10) . ?
C4 C3 1.376(10) . ?
C4 C5 1.406(10) . ?
C4 H4 0.95 . ?
C5 C6 1.439(10) . ?
C3 C2 1.432(11) . ?
C3 C12 1.500(10) . ?
C8 C7 1.382(11) . ?
C8 C13 1.504(10) . ?
C15 C16 1.418(11) . ?
C15 C20 1.523(10) . ?
C16 C21 1.490(11) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C2 C1 1.355(11) . ?
C2 C11 1.515(12) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C1 H1 0.95 . ?
C28 C33 1.526(10) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C26 C25 1.427(11) . ?
C26 C31 1.503(10) . ?
C6 C7 1.412(10) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C11 H11A 0.95(9) . ?
C11 H11B 0.78(10) . ?
C11 H11C 0.98(9) . ?
C25 C30 1.485(10) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C7 H7 0.95 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C14 H14B 0.82(9) . ?
C14 H14C 1.05(8) . ?
C14 H14A 0.89(9) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C10 H10 0.95 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?

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
C27 Sm1 C15 150.8(2) . . ?
C27 Sm1 C17 120.2(2) . . ?
C15 Sm1 C17 50.0(2) . . ?
C27 Sm1 C18 106.0(2) . . ?
C15 Sm1 C18 50.3(2) . . ?
C17 Sm1 C18 30.3(2) . . ?
C27 Sm1 C19 120.4(2) . . ?
C15 Sm1 C19 30.4(2) . . ?
C17 Sm1 C19 50.0(2) . . ?
C18 Sm1 C19 30.4(2) . . ?
C27 Sm1 C28 30.5(2) . . ?
C15 Sm1 C28 122.2(2) . . ?
C17 Sm1 C28 114.8(2) . . ?
C18 Sm1 C28 89.2(2) . . ?
C19 Sm1 C28 93.2(2) . . ?
C27 Sm1 C26 30.4(2) . . ?
C15 Sm1 C26 160.2(2) . . ?
C17 Sm1 C26 147.5(2) . . ?
C18 Sm1 C26 135.9(2) . . ?
C19 Sm1 C26 141.4(2) . . ?
C28 Sm1 C26 49.9(2) . . ?
C27 Sm1 C16 150.5(2) . . ?
C15 Sm1 C16 30.4(2) . . ?
C17 Sm1 C16 30.3(2) . . ?
C18 Sm1 C16 50.4(2) . . ?
C19 Sm1 C16 50.2(2) . . ?
C28 Sm1 C16 139.2(2) . . ?
C26 Sm1 C16 167.9(2) . . ?
C27 Sm1 C29 50.5(2) . . ?
C15 Sm1 C29 113.0(2) . . ?
C17 Sm1 C29 134.6(2) . . ?
C18 Sm1 C29 104.3(2) . . ?
C19 Sm1 C29 93.2(2) . . ?
C28 Sm1 C29 30.4(2) . . ?
C26 Sm1 C29 49.9(2) . . ?
C16 Sm1 C29 142.2(2) . . ?
C27 Sm1 C25 50.3(2) . . ?
C15 Sm1 C25 129.9(2) . . ?
C17 Sm1 C25 163.9(2) . . ?
C18 Sm1 C25 134.2(2) . . ?
C19 Sm1 C25 120.0(2) . . ?
C28 Sm1 C25 49.8(2) . . ?
C26 Sm1 C25 30.3(2) . . ?
C16 Sm1 C25 157.8(2) . . ?
C29 Sm1 C25 29.9(2) . . ?
C27 Sm1 P1 119.74(16) . . ?
C15 Sm1 P1 87.07(16) . . ?
C17 Sm1 P1 111.09(17) . . ?
C18 Sm1 P1 133.85(17) . . ?
C19 Sm1 P1 115.97(17) . . ?
C28 Sm1 P1 134.07(16) . . ?
C26 Sm1 P1 90.20(16) . . ?
C16 Sm1 P1 84.27(16) . . ?
C29 Sm1 P1 108.94(16) . . ?
C25 Sm1 P1 84.36(16) . . ?
C27 Sm1 P2 93.03(17) . . ?
C15 Sm1 P2 110.55(17) . . ?
C17 Sm1 P2 82.96(17) . . ?
C18 Sm1 P2 111.04(16) . . ?
C19 Sm1 P2 130.81(17) . . ?
C28 Sm1 P2 123.16(17) . . ?
C26 Sm1 P2 85.43(18) . . ?
C16 Sm1 P2 82.50(18) . . ?
C29 Sm1 P2 135.27(16) . . ?
C25 Sm1 P2 109.00(17) . . ?
P1 Sm1 P2 63.25(6) . . ?
C1 P1 C5 102.9(4) . . ?
C1 P1 Sm1 135.8(3) . . ?
C5 P1 Sm1 120.6(3) . . ?
C10 P2 C6 103.6(3) . . ?
C10 P2 Sm1 136.3(3) . . ?
C6 P2 Sm1 119.3(2) . . ?
C18 C17 C16 109.6(7) . . ?
C18 C17 C22 124.2(7) . . ?
C16 C17 C22 125.8(7) . . ?
C18 C17 Sm1 75.5(4) . . ?
C16 C17 Sm1 76.3(4) . . ?
C22 C17 Sm1 121.0(5) . . ?
C15 C19 C18 107.7(7) . . ?
C15 C19 C24 124.9(7) . . ?
C18 C19 C24 127.0(7) . . ?
C15 C19 Sm1 73.8(4) . . ?
C18 C19 Sm1 74.6(4) . . ?
C24 C19 Sm1 123.2(5) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C27 C26 107.9(7) . . ?
C28 C27 C32 125.8(7) . . ?
C26 C27 C32 126.2(7) . . ?
C28 C27 Sm1 76.4(4) . . ?
C26 C27 Sm1 76.6(4) . . ?
C32 C27 Sm1 115.7(5) . . ?
C25 C29 C28 107.8(7) . . ?
C25 C29 C34 125.1(7) . . ?
C28 C29 C34 126.7(7) . . ?
C25 C29 Sm1 75.1(4) . . ?
C28 C29 Sm1 74.4(4) . . ?
C34 C29 Sm1 121.9(5) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C9 C8 121.6(7) . . ?
C10 C9 C14 119.2(7) . . ?
C8 C9 C14 119.2(7) . . ?
C17 C18 C19 107.3(7) . . ?
C17 C18 C23 123.9(7) . . ?
C19 C18 C23 127.8(7) . . ?
C17 C18 Sm1 74.2(4) . . ?
C19 C18 Sm1 75.0(4) . . ?
C23 C18 Sm1 125.5(5) . . ?
C3 C4 C5 128.0(7) . . ?
C3 C4 H4 116 . . ?
C5 C4 H4 116 . . ?
C4 C5 C6 123.7(7) . . ?
C4 C5 P1 119.3(6) . . ?
C6 C5 P1 117.0(5) . . ?
C4 C3 C2 121.7(7) . . ?
C4 C3 C12 118.3(7) . . ?
C2 C3 C12 120.0(7) . . ?
C7 C8 C9 122.0(7) . . ?
C7 C8 C13 118.9(7) . . ?
C9 C8 C13 119.0(7) . . ?
C16 C15 C19 109.0(7) . . ?
C16 C15 C20 126.1(7) . . ?
C19 C15 C20 124.6(7) . . ?
C16 C15 Sm1 76.4(4) . . ?
C19 C15 Sm1 75.8(4) . . ?
C20 C15 Sm1 118.6(5) . . ?
C15 C16 C17 106.4(7) . . ?
C15 C16 C21 126.3(7) . . ?
C17 C16 C21 127.1(8) . . ?
C15 C16 Sm1 73.2(4) . . ?
C17 C16 Sm1 73.4(4) . . ?
C21 C16 Sm1 122.6(5) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C2 C3 121.8(7) . . ?
C1 C2 C11 120.0(8) . . ?
C3 C2 C11 118.2(8) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C1 P1 126.2(6) . . ?
C2 C1 H1 116.9 . . ?
P1 C1 H1 116.9 . . ?
C27 C28 C29 108.0(6) . . ?
C27 C28 C33 125.1(7) . . ?
C29 C28 C33 126.6(7) . . ?
C27 C28 Sm1 73.1(4) . . ?
C29 C28 Sm1 75.1(4) . . ?
C33 C28 Sm1 122.6(5) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C27 C26 C25 108.0(7) . . ?
C27 C26 C31 126.6(8) . . ?
C25 C26 C31 125.2(7) . . ?
C27 C26 Sm1 73.1(4) . . ?
C25 C26 Sm1 75.2(4) . . ?
C31 C26 Sm1 121.3(5) . . ?
C7 C6 C5 123.6(6) . . ?
C7 C6 P2 118.4(5) . . ?
C5 C6 P2 117.9(5) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2 C11 H11A 112(6) . . ?
C2 C11 H11B 116(7) . . ?
H11A C11 H11B 109(9) . . ?
C2 C11 H11C 111(6) . . ?
H11A C11 H11C 100(7) . . ?
H11B C11 H11C 109(9) . . ?
C29 C25 C26 108.2(6) . . ?
C29 C25 C30 125.8(7) . . ?
C26 C25 C30 125.7(7) . . ?
C29 C25 Sm1 75.0(4) . . ?
C26 C25 Sm1 74.5(4) . . ?
C30 C25 Sm1 121.6(5) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 C7 C6 128.5(7) . . ?
C8 C7 H7 115.8 . . ?
C6 C7 H7 115.8 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C14 H14B 107(6) . . ?
C9 C14 H14C 117(4) . . ?
H14B C14 H14C 114(8) . . ?
C9 C14 H14A 109(6) . . ?
H14B C14 H14A 108(8) . . ?
H14C C14 H14A 101(7) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C10 P2 125.8(6) . . ?
C9 C10 H10 117.1 . . ?
P2 C10 H10 117.1 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 Sm1 P1 C1 102.1(5) . . . . ?
C15 Sm1 P1 C1 -65.8(5) . . . . ?
C17 Sm1 P1 C1 -110.5(5) . . . . ?
C18 Sm1 P1 C1 -86.4(5) . . . . ?
C19 Sm1 P1 C1 -55.9(5) . . . . ?
C28 Sm1 P1 C1 68.0(5) . . . . ?
C26 Sm1 P1 C1 94.7(5) . . . . ?
C16 Sm1 P1 C1 -96.1(5) . . . . ?
C29 Sm1 P1 C1 47.5(5) . . . . ?
C25 Sm1 P1 C1 64.8(5) . . . . ?
P2 Sm1 P1 C1 179.4(4) . . . . ?
C27 Sm1 P1 C5 -89.4(4) . . . . ?
C15 Sm1 P1 C5 102.7(3) . . . . ?
C17 Sm1 P1 C5 58.0(4) . . . . ?
C18 Sm1 P1 C5 82.2(4) . . . . ?
C19 Sm1 P1 C5 112.6(3) . . . . ?
C28 Sm1 P1 C5 -123.4(4) . . . . ?
C26 Sm1 P1 C5 -96.8(4) . . . . ?
C16 Sm1 P1 C5 72.4(3) . . . . ?
C29 Sm1 P1 C5 -144.0(3) . . . . ?
C25 Sm1 P1 C5 -126.6(3) . . . . ?
P2 Sm1 P1 C5 -12.1(3) . . . . ?
C27 Sm1 P2 C10 -59.0(4) . . . . ?
C15 Sm1 P2 C10 103.5(4) . . . . ?
C17 Sm1 P2 C10 61.1(4) . . . . ?
C18 Sm1 P2 C10 49.4(4) . . . . ?
C19 Sm1 P2 C10 76.7(4) . . . . ?
C28 Sm1 P2 C10 -54.1(4) . . . . ?
C26 Sm1 P2 C10 -88.5(4) . . . . ?
C16 Sm1 P2 C10 91.7(4) . . . . ?
C29 Sm1 P2 C10 -90.6(4) . . . . ?
C25 Sm1 P2 C10 -107.9(4) . . . . ?
P1 Sm1 P2 C10 179.0(4) . . . . ?
C27 Sm1 P2 C6 132.9(3) . . . . ?
C15 Sm1 P2 C6 -64.6(3) . . . . ?
C17 Sm1 P2 C6 -107.0(3) . . . . ?
C18 Sm1 P2 C6 -118.7(3) . . . . ?
C19 Sm1 P2 C6 -91.4(3) . . . . ?
C28 Sm1 P2 C6 137.8(3) . . . . ?
C26 Sm1 P2 C6 103.4(3) . . . . ?
C16 Sm1 P2 C6 -76.5(3) . . . . ?
C29 Sm1 P2 C6 101.3(4) . . . . ?
C25 Sm1 P2 C6 84.0(3) . . . . ?
P1 Sm1 P2 C6 10.9(3) . . . . ?
C27 Sm1 C17 C18 -68.6(5) . . . . ?
C15 Sm1 C17 C18 77.5(5) . . . . ?
C19 Sm1 C17 C18 37.4(4) . . . . ?
C28 Sm1 C17 C18 -34.7(5) . . . . ?
C26 Sm1 C17 C18 -88.1(6) . . . . ?
C16 Sm1 C17 C18 114.8(7) . . . . ?
C29 Sm1 C17 C18 -6.0(6) . . . . ?
C25 Sm1 C17 C18 -19.0(11) . . . . ?
P1 Sm1 C17 C18 144.2(4) . . . . ?
P2 Sm1 C17 C18 -158.1(5) . . . . ?
C27 Sm1 C17 C16 176.6(4) . . . . ?
C15 Sm1 C17 C16 -37.3(4) . . . . ?
C18 Sm1 C17 C16 -114.8(7) . . . . ?
C19 Sm1 C17 C16 -77.4(5) . . . . ?
C28 Sm1 C17 C16 -149.5(4) . . . . ?
C26 Sm1 C17 C16 157.1(5) . . . . ?
C29 Sm1 C17 C16 -120.8(5) . . . . ?
C25 Sm1 C17 C16 -133.8(8) . . . . ?
P1 Sm1 C17 C16 29.4(5) . . . . ?
P2 Sm1 C17 C16 87.2(4) . . . . ?
C27 Sm1 C17 C22 52.8(7) . . . . ?
C15 Sm1 C17 C22 -161.1(7) . . . . ?
C18 Sm1 C17 C22 121.4(8) . . . . ?
C19 Sm1 C17 C22 158.8(7) . . . . ?
C28 Sm1 C17 C22 86.7(6) . . . . ?
C26 Sm1 C17 C22 33.3(8) . . . . ?
C16 Sm1 C17 C22 -123.8(8) . . . . ?
C29 Sm1 C17 C22 115.4(6) . . . . ?
C25 Sm1 C17 C22 102.4(10) . . . . ?
P1 Sm1 C17 C22 -94.4(6) . . . . ?
P2 Sm1 C17 C22 -36.6(6) . . . . ?
C27 Sm1 C19 C15 -177.6(4) . . . . ?
C17 Sm1 C19 C15 76.8(5) . . . . ?
C18 Sm1 C19 C15 114.1(7) . . . . ?
C28 Sm1 C19 C15 -163.1(4) . . . . ?
C26 Sm1 C19 C15 -147.8(4) . . . . ?
C16 Sm1 C19 C15 36.9(4) . . . . ?
C29 Sm1 C19 C15 -132.6(4) . . . . ?
C25 Sm1 C19 C15 -118.7(4) . . . . ?
P1 Sm1 C19 C15 -19.7(5) . . . . ?
P2 Sm1 C19 C15 56.4(5) . . . . ?
C27 Sm1 C19 C18 68.3(5) . . . . ?
C15 Sm1 C19 C18 -114.1(7) . . . . ?
C17 Sm1 C19 C18 -37.3(4) . . . . ?
C28 Sm1 C19 C18 82.8(5) . . . . ?
C26 Sm1 C19 C18 98.1(5) . . . . ?
C16 Sm1 C19 C18 -77.2(5) . . . . ?
C29 Sm1 C19 C18 113.3(5) . . . . ?
C25 Sm1 C19 C18 127.2(4) . . . . ?
P1 Sm1 C19 C18 -133.8(4) . . . . ?
P2 Sm1 C19 C18 -57.7(5) . . . . ?
C27 Sm1 C19 C24 -56.2(7) . . . . ?
C15 Sm1 C19 C24 121.4(8) . . . . ?
C17 Sm1 C19 C24 -161.8(7) . . . . ?
C18 Sm1 C19 C24 -124.5(8) . . . . ?
C28 Sm1 C19 C24 -41.6(6) . . . . ?
C26 Sm1 C19 C24 -26.3(8) . . . . ?
C16 Sm1 C19 C24 158.4(7) . . . . ?
C29 Sm1 C19 C24 -11.1(6) . . . . ?
C25 Sm1 C19 C24 2.8(7) . . . . ?
P1 Sm1 C19 C24 101.7(6) . . . . ?
P2 Sm1 C19 C24 177.8(5) . . . . ?
C15 Sm1 C27 C28 27.1(7) . . . . ?
C17 Sm1 C27 C28 88.2(5) . . . . ?
C18 Sm1 C27 C28 58.9(5) . . . . ?
C19 Sm1 C27 C28 29.6(5) . . . . ?
C26 Sm1 C27 C28 -112.6(7) . . . . ?
C16 Sm1 C27 C28 91.7(6) . . . . ?
C29 Sm1 C27 C28 -36.7(4) . . . . ?
C25 Sm1 C27 C28 -75.9(5) . . . . ?
P1 Sm1 C27 C28 -127.5(4) . . . . ?
P2 Sm1 C27 C28 171.8(4) . . . . ?
C15 Sm1 C27 C26 139.7(5) . . . . ?
C17 Sm1 C27 C26 -159.3(5) . . . . ?
C18 Sm1 C27 C26 171.5(5) . . . . ?
C19 Sm1 C27 C26 142.2(5) . . . . ?
C28 Sm1 C27 C26 112.6(7) . . . . ?
C16 Sm1 C27 C26 -155.7(5) . . . . ?
C29 Sm1 C27 C26 75.8(5) . . . . ?
C25 Sm1 C27 C26 36.7(4) . . . . ?
P1 Sm1 C27 C26 -14.9(5) . . . . ?
P2 Sm1 C27 C26 -75.6(5) . . . . ?
C15 Sm1 C27 C32 -96.4(7) . . . . ?
C17 Sm1 C27 C32 -35.3(6) . . . . ?
C18 Sm1 C27 C32 -64.6(6) . . . . ?
C19 Sm1 C27 C32 -93.9(6) . . . . ?
C28 Sm1 C27 C32 -123.5(8) . . . . ?
C26 Sm1 C27 C32 124.0(8) . . . . ?
C16 Sm1 C27 C32 -31.8(8) . . . . ?
C29 Sm1 C27 C32 -160.2(7) . . . . ?
C25 Sm1 C27 C32 160.6(7) . . . . ?
P1 Sm1 C27 C32 109.1(5) . . . . ?
P2 Sm1 C27 C32 48.3(6) . . . . ?
C27 Sm1 C29 C25 -76.9(5) . . . . ?
C15 Sm1 C29 C25 131.4(4) . . . . ?
C17 Sm1 C29 C25 -172.9(4) . . . . ?
C18 Sm1 C29 C25 -176.0(4) . . . . ?
C19 Sm1 C29 C25 155.3(5) . . . . ?
C28 Sm1 C29 C25 -113.7(6) . . . . ?
C26 Sm1 C29 C25 -37.0(4) . . . . ?
C16 Sm1 C29 C25 142.1(5) . . . . ?
P1 Sm1 C29 C25 36.5(5) . . . . ?
P2 Sm1 C29 C25 -34.3(5) . . . . ?
C27 Sm1 C29 C28 36.8(4) . . . . ?
C15 Sm1 C29 C28 -114.9(4) . . . . ?
C17 Sm1 C29 C28 -59.1(5) . . . . ?
C18 Sm1 C29 C28 -62.3(5) . . . . ?
C19 Sm1 C29 C28 -91.0(4) . . . . ?
C26 Sm1 C29 C28 76.7(5) . . . . ?
C16 Sm1 C29 C28 -104.2(5) . . . . ?
C25 Sm1 C29 C28 113.7(6) . . . . ?
P1 Sm1 C29 C28 150.2(4) . . . . ?
P2 Sm1 C29 C28 79.4(5) . . . . ?
C27 Sm1 C29 C34 160.7(7) . . . . ?
C15 Sm1 C29 C34 9.0(7) . . . . ?
C17 Sm1 C29 C34 64.7(7) . . . . ?
C18 Sm1 C29 C34 61.6(6) . . . . ?
C19 Sm1 C29 C34 32.9(6) . . . . ?
C28 Sm1 C29 C34 123.9(8) . . . . ?
C26 Sm1 C29 C34 -159.4(7) . . . . ?
C16 Sm1 C29 C34 19.7(8) . . . . ?
C25 Sm1 C29 C34 -122.4(8) . . . . ?
P1 Sm1 C29 C34 -85.9(6) . . . . ?
P2 Sm1 C29 C34 -156.7(5) . . . . ?
C16 C17 C18 C19 1.1(8) . . . . ?
C22 C17 C18 C19 173.9(7) . . . . ?
Sm1 C17 C18 C19 -68.3(5) . . . . ?
C16 C17 C18 C23 -168.1(7) . . . . ?
C22 C17 C18 C23 4.7(12) . . . . ?
Sm1 C17 C18 C23 122.5(7) . . . . ?
C16 C17 C18 Sm1 69.4(5) . . . . ?
C22 C17 C18 Sm1 -117.8(7) . . . . ?
C15 C19 C18 C17 0.9(8) . . . . ?
C24 C19 C18 C17 -172.0(7) . . . . ?
Sm1 C19 C18 C17 67.8(5) . . . . ?
C15 C19 C18 C23 169.5(7) . . . . ?
C24 C19 C18 C23 -3.4(12) . . . . ?
Sm1 C19 C18 C23 -123.6(8) . . . . ?
C15 C19 C18 Sm1 -66.9(5) . . . . ?
C24 C19 C18 Sm1 120.2(7) . . . . ?
C27 Sm1 C18 C17 123.2(5) . . . . ?
C15 Sm1 C18 C17 -76.3(5) . . . . ?
C19 Sm1 C18 C17 -113.3(7) . . . . ?
C28 Sm1 C18 C17 148.9(5) . . . . ?
C26 Sm1 C18 C17 129.4(5) . . . . ?
C16 Sm1 C18 C17 -36.5(4) . . . . ?
C29 Sm1 C18 C17 175.6(4) . . . . ?
C25 Sm1 C18 C17 172.8(4) . . . . ?
P1 Sm1 C18 C17 -49.2(5) . . . . ?
P2 Sm1 C18 C17 23.4(5) . . . . ?
C27 Sm1 C18 C19 -123.6(5) . . . . ?
C15 Sm1 C18 C19 36.9(4) . . . . ?
C17 Sm1 C18 C19 113.3(7) . . . . ?
C28 Sm1 C18 C19 -97.8(5) . . . . ?
C26 Sm1 C18 C19 -117.4(5) . . . . ?
C16 Sm1 C18 C19 76.7(5) . . . . ?
C29 Sm1 C18 C19 -71.2(5) . . . . ?
C25 Sm1 C18 C19 -73.9(5) . . . . ?
P1 Sm1 C18 C19 64.1(5) . . . . ?
P2 Sm1 C18 C19 136.7(4) . . . . ?
C27 Sm1 C18 C23 2.4(7) . . . . ?
C15 Sm1 C18 C23 162.9(7) . . . . ?
C17 Sm1 C18 C23 -120.7(8) . . . . ?
C19 Sm1 C18 C23 126.0(8) . . . . ?
C28 Sm1 C18 C23 28.2(6) . . . . ?
C26 Sm1 C18 C23 8.6(8) . . . . ?
C16 Sm1 C18 C23 -157.3(7) . . . . ?
C29 Sm1 C18 C23 54.8(6) . . . . ?
C25 Sm1 C18 C23 52.1(7) . . . . ?
P1 Sm1 C18 C23 -169.9(5) . . . . ?
P2 Sm1 C18 C23 -97.3(6) . . . . ?
C3 C4 C5 C6 174.7(7) . . . . ?
C3 C4 C5 P1 -2.9(11) . . . . ?
C1 P1 C5 C4 2.3(7) . . . . ?
Sm1 P1 C5 C4 -169.5(5) . . . . ?
C1 P1 C5 C6 -175.5(6) . . . . ?
Sm1 P1 C5 C6 12.7(7) . . . . ?
C5 C4 C3 C2 0.1(13) . . . . ?
C5 C4 C3 C12 -178.7(7) . . . . ?
C10 C9 C8 C7 0.8(12) . . . . ?
C14 C9 C8 C7 -178.8(7) . . . . ?
C10 C9 C8 C13 -178.2(7) . . . . ?
C14 C9 C8 C13 2.1(11) . . . . ?
C18 C19 C15 C16 -2.5(8) . . . . ?
C24 C19 C15 C16 170.6(7) . . . . ?
Sm1 C19 C15 C16 -69.9(5) . . . . ?
C18 C19 C15 C20 -177.4(7) . . . . ?
C24 C19 C15 C20 -4.4(12) . . . . ?
Sm1 C19 C15 C20 115.1(7) . . . . ?
C18 C19 C15 Sm1 67.4(5) . . . . ?
C24 C19 C15 Sm1 -119.5(7) . . . . ?
C27 Sm1 C15 C16 118.3(5) . . . . ?
C17 Sm1 C15 C16 37.2(4) . . . . ?
C18 Sm1 C15 C16 77.1(5) . . . . ?
C19 Sm1 C15 C16 114.0(6) . . . . ?
C28 Sm1 C15 C16 134.1(4) . . . . ?
C26 Sm1 C15 C16 -166.0(6) . . . . ?
C29 Sm1 C15 C16 167.0(4) . . . . ?
C25 Sm1 C15 C16 -163.8(4) . . . . ?
P1 Sm1 C15 C16 -83.7(4) . . . . ?
P2 Sm1 C15 C16 -23.7(5) . . . . ?
C27 Sm1 C15 C19 4.2(7) . . . . ?
C17 Sm1 C15 C19 -76.8(5) . . . . ?
C18 Sm1 C15 C19 -36.9(4) . . . . ?
C28 Sm1 C15 C19 20.1(5) . . . . ?
C26 Sm1 C15 C19 79.9(8) . . . . ?
C16 Sm1 C15 C19 -114.0(6) . . . . ?
C29 Sm1 C15 C19 53.0(5) . . . . ?
C25 Sm1 C15 C19 82.2(5) . . . . ?
P1 Sm1 C15 C19 162.3(4) . . . . ?
P2 Sm1 C15 C19 -137.7(4) . . . . ?
C27 Sm1 C15 C20 -117.7(6) . . . . ?
C17 Sm1 C15 C20 161.2(7) . . . . ?
C18 Sm1 C15 C20 -158.9(7) . . . . ?
C19 Sm1 C15 C20 -122.0(8) . . . . ?
C28 Sm1 C15 C20 -101.9(6) . . . . ?
C26 Sm1 C15 C20 -42.1(10) . . . . ?
C16 Sm1 C15 C20 124.0(8) . . . . ?
C29 Sm1 C15 C20 -69.0(6) . . . . ?
C25 Sm1 C15 C20 -39.8(7) . . . . ?
P1 Sm1 C15 C20 40.3(6) . . . . ?
P2 Sm1 C15 C20 100.3(6) . . . . ?
C19 C15 C16 C17 3.1(8) . . . . ?
C20 C15 C16 C17 177.9(7) . . . . ?
Sm1 C15 C16 C17 -66.4(5) . . . . ?
C19 C15 C16 C21 -172.0(7) . . . . ?
C20 C15 C16 C21 2.8(13) . . . . ?
Sm1 C15 C16 C21 118.5(7) . . . . ?
C19 C15 C16 Sm1 69.5(5) . . . . ?
C20 C15 C16 Sm1 -115.7(8) . . . . ?
C18 C17 C16 C15 -2.6(8) . . . . ?
C22 C17 C16 C15 -175.2(7) . . . . ?
Sm1 C17 C16 C15 66.3(5) . . . . ?
C18 C17 C16 C21 172.5(7) . . . . ?
C22 C17 C16 C21 -0.1(12) . . . . ?
Sm1 C17 C16 C21 -118.6(8) . . . . ?
C18 C17 C16 Sm1 -68.9(5) . . . . ?
C22 C17 C16 Sm1 118.5(7) . . . . ?
C27 Sm1 C16 C15 -119.5(6) . . . . ?
C17 Sm1 C16 C15 -113.4(6) . . . . ?
C18 Sm1 C16 C15 -76.9(5) . . . . ?
C19 Sm1 C16 C15 -37.0(4) . . . . ?
C28 Sm1 C16 C15 -68.5(6) . . . . ?
C26 Sm1 C16 C15 157.1(10) . . . . ?
C29 Sm1 C16 C15 -19.8(6) . . . . ?
C25 Sm1 C16 C15 34.5(8) . . . . ?
P1 Sm1 C16 C15 94.0(4) . . . . ?
P2 Sm1 C16 C15 157.7(4) . . . . ?
C27 Sm1 C16 C17 -6.0(8) . . . . ?
C15 Sm1 C16 C17 113.4(6) . . . . ?
C18 Sm1 C16 C17 36.5(4) . . . . ?
C19 Sm1 C16 C17 76.4(5) . . . . ?
C28 Sm1 C16 C17 44.9(6) . . . . ?
C26 Sm1 C16 C17 -89.5(12) . . . . ?
C29 Sm1 C16 C17 93.7(6) . . . . ?
C25 Sm1 C16 C17 148.0(6) . . . . ?
P1 Sm1 C16 C17 -152.6(5) . . . . ?
P2 Sm1 C16 C17 -88.9(4) . . . . ?
C27 Sm1 C16 C21 117.7(7) . . . . ?
C15 Sm1 C16 C21 -122.8(9) . . . . ?
C17 Sm1 C16 C21 123.8(9) . . . . ?
C18 Sm1 C16 C21 160.3(8) . . . . ?
C19 Sm1 C16 C21 -159.8(8) . . . . ?
C28 Sm1 C16 C21 168.7(6) . . . . ?
C26 Sm1 C16 C21 34.3(15) . . . . ?
C29 Sm1 C16 C21 -142.6(6) . . . . ?
C25 Sm1 C16 C21 -88.3(9) . . . . ?
P1 Sm1 C16 C21 -28.8(6) . . . . ?
P2 Sm1 C16 C21 34.9(6) . . . . ?
C4 C3 C2 C1 3.2(12) . . . . ?
C12 C3 C2 C1 -178.0(8) . . . . ?
C4 C3 C2 C11 -179.2(8) . . . . ?
C12 C3 C2 C11 -0.4(12) . . . . ?
C3 C2 C1 P1 -3.4(12) . . . . ?
C11 C2 C1 P1 179.0(7) . . . . ?
C5 P1 C1 C2 0.7(9) . . . . ?
Sm1 P1 C1 C2 170.5(6) . . . . ?
C26 C27 C28 C29 -3.1(9) . . . . ?
C32 C27 C28 C29 179.7(7) . . . . ?
Sm1 C27 C28 C29 67.6(5) . . . . ?
C26 C27 C28 C33 171.0(7) . . . . ?
C32 C27 C28 C33 -6.2(12) . . . . ?
Sm1 C27 C28 C33 -118.3(7) . . . . ?
C26 C27 C28 Sm1 -70.8(5) . . . . ?
C32 C27 C28 Sm1 112.1(8) . . . . ?
C25 C29 C28 C27 2.1(8) . . . . ?
C34 C29 C28 C27 175.3(7) . . . . ?
Sm1 C29 C28 C27 -66.3(5) . . . . ?
C25 C29 C28 C33 -171.9(7) . . . . ?
C34 C29 C28 C33 1.3(12) . . . . ?
Sm1 C29 C28 C33 119.8(7) . . . . ?
C25 C29 C28 Sm1 68.3(5) . . . . ?
C34 C29 C28 Sm1 -118.5(8) . . . . ?
C15 Sm1 C28 C27 -164.8(4) . . . . ?
C17 Sm1 C28 C27 -107.9(4) . . . . ?
C18 Sm1 C28 C27 -124.6(4) . . . . ?
C19 Sm1 C28 C27 -154.8(4) . . . . ?
C26 Sm1 C28 C27 37.7(4) . . . . ?
C16 Sm1 C28 C27 -131.0(5) . . . . ?
C29 Sm1 C28 C27 114.5(6) . . . . ?
C25 Sm1 C28 C27 77.7(5) . . . . ?
P1 Sm1 C28 C27 73.6(5) . . . . ?
P2 Sm1 C28 C27 -9.8(5) . . . . ?
C27 Sm1 C28 C29 -114.5(6) . . . . ?
C15 Sm1 C28 C29 80.7(5) . . . . ?
C17 Sm1 C28 C29 137.6(4) . . . . ?
C18 Sm1 C28 C29 120.9(4) . . . . ?
C19 Sm1 C28 C29 90.8(4) . . . . ?
C26 Sm1 C28 C29 -76.8(5) . . . . ?
C16 Sm1 C28 C29 114.5(5) . . . . ?
C25 Sm1 C28 C29 -36.7(4) . . . . ?
P1 Sm1 C28 C29 -40.9(5) . . . . ?
P2 Sm1 C28 C29 -124.3(4) . . . . ?
C27 Sm1 C28 C33 121.3(8) . . . . ?
C15 Sm1 C28 C33 -43.5(7) . . . . ?
C17 Sm1 C28 C33 13.4(7) . . . . ?
C18 Sm1 C28 C33 -3.3(6) . . . . ?
C19 Sm1 C28 C33 -33.5(6) . . . . ?
C26 Sm1 C28 C33 158.9(7) . . . . ?
C16 Sm1 C28 C33 -9.8(8) . . . . ?
C29 Sm1 C28 C33 -124.3(8) . . . . ?
C25 Sm1 C28 C33 -161.0(7) . . . . ?
P1 Sm1 C28 C33 -165.2(5) . . . . ?
P2 Sm1 C28 C33 111.5(6) . . . . ?
C28 C27 C26 C25 3.0(9) . . . . ?
C32 C27 C26 C25 -179.9(8) . . . . ?
Sm1 C27 C26 C25 -67.7(6) . . . . ?
C28 C27 C26 C31 -172.6(7) . . . . ?
C32 C27 C26 C31 4.6(13) . . . . ?
Sm1 C27 C26 C31 116.8(8) . . . . ?
C28 C27 C26 Sm1 70.7(5) . . . . ?
C32 C27 C26 Sm1 -112.2(8) . . . . ?
C15 Sm1 C26 C27 -111.1(7) . . . . ?
C17 Sm1 C26 C27 34.7(7) . . . . ?
C18 Sm1 C26 C27 -11.9(6) . . . . ?
C19 Sm1 C26 C27 -58.0(6) . . . . ?
C28 Sm1 C26 C27 -37.8(4) . . . . ?
C16 Sm1 C26 C27 104.6(11) . . . . ?
C29 Sm1 C26 C27 -78.0(5) . . . . ?
C25 Sm1 C26 C27 -114.5(7) . . . . ?
P1 Sm1 C26 C27 167.1(5) . . . . ?
P2 Sm1 C26 C27 103.9(5) . . . . ?
C27 Sm1 C26 C25 114.5(7) . . . . ?
C15 Sm1 C26 C25 3.4(9) . . . . ?
C17 Sm1 C26 C25 149.2(5) . . . . ?
C18 Sm1 C26 C25 102.6(5) . . . . ?
C19 Sm1 C26 C25 56.5(6) . . . . ?
C28 Sm1 C26 C25 76.7(5) . . . . ?
C16 Sm1 C26 C25 -141.0(10) . . . . ?
C29 Sm1 C26 C25 36.5(4) . . . . ?
P1 Sm1 C26 C25 -78.4(4) . . . . ?
P2 Sm1 C26 C25 -141.6(4) . . . . ?
C27 Sm1 C26 C31 -123.0(9) . . . . ?
C15 Sm1 C26 C31 125.9(8) . . . . ?
C17 Sm1 C26 C31 -88.3(7) . . . . ?
C18 Sm1 C26 C31 -134.9(6) . . . . ?
C19 Sm1 C26 C31 179.0(5) . . . . ?
C28 Sm1 C26 C31 -160.8(8) . . . . ?
C16 Sm1 C26 C31 -18.4(15) . . . . ?
C29 Sm1 C26 C31 159.0(8) . . . . ?
C25 Sm1 C26 C31 122.5(8) . . . . ?
P1 Sm1 C26 C31 44.1(6) . . . . ?
P2 Sm1 C26 C31 -19.0(6) . . . . ?
C4 C5 C6 C7 -4.3(11) . . . . ?
P1 C5 C6 C7 173.4(6) . . . . ?
C4 C5 C6 P2 -179.7(6) . . . . ?
P1 C5 C6 P2 -2.0(8) . . . . ?
C10 P2 C6 C7 3.5(7) . . . . ?
Sm1 P2 C6 C7 175.1(5) . . . . ?
C10 P2 C6 C5 179.1(6) . . . . ?
Sm1 P2 C6 C5 -9.3(7) . . . . ?
C28 C29 C25 C26 -0.2(9) . . . . ?
C34 C29 C25 C26 -173.5(7) . . . . ?
Sm1 C29 C25 C26 67.7(5) . . . . ?
C28 C29 C25 C30 173.8(8) . . . . ?
C34 C29 C25 C30 0.5(13) . . . . ?
Sm1 C29 C25 C30 -118.4(8) . . . . ?
C28 C29 C25 Sm1 -67.9(5) . . . . ?
C34 C29 C25 Sm1 118.8(7) . . . . ?
C27 C26 C25 C29 -1.7(9) . . . . ?
C31 C26 C25 C29 173.9(7) . . . . ?
Sm1 C26 C25 C29 -68.0(5) . . . . ?
C27 C26 C25 C30 -175.7(7) . . . . ?
C31 C26 C25 C30 -0.1(13) . . . . ?
Sm1 C26 C25 C30 118.0(8) . . . . ?
C27 C26 C25 Sm1 66.2(5) . . . . ?
C31 C26 C25 Sm1 -118.1(8) . . . . ?
C27 Sm1 C25 C29 77.5(5) . . . . ?
C15 Sm1 C25 C29 -64.2(5) . . . . ?
C17 Sm1 C25 C29 18.7(11) . . . . ?
C18 Sm1 C25 C29 5.4(6) . . . . ?
C19 Sm1 C25 C29 -28.8(5) . . . . ?
C28 Sm1 C25 C29 37.4(4) . . . . ?
C26 Sm1 C25 C29 114.3(6) . . . . ?
C16 Sm1 C25 C29 -86.2(7) . . . . ?
P1 Sm1 C25 C29 -145.6(4) . . . . ?
P2 Sm1 C25 C29 155.2(4) . . . . ?
C27 Sm1 C25 C26 -36.8(4) . . . . ?
C15 Sm1 C25 C26 -178.5(4) . . . . ?
C17 Sm1 C25 C26 -95.6(9) . . . . ?
C18 Sm1 C25 C26 -108.9(5) . . . . ?
C19 Sm1 C25 C26 -143.1(4) . . . . ?
C28 Sm1 C25 C26 -76.9(5) . . . . ?
C16 Sm1 C25 C26 159.6(5) . . . . ?
C29 Sm1 C25 C26 -114.3(6) . . . . ?
P1 Sm1 C25 C26 100.1(4) . . . . ?
P2 Sm1 C25 C26 40.9(4) . . . . ?
C27 Sm1 C25 C30 -159.4(8) . . . . ?
C15 Sm1 C25 C30 58.8(7) . . . . ?
C17 Sm1 C25 C30 141.7(8) . . . . ?
C18 Sm1 C25 C30 128.5(6) . . . . ?
C19 Sm1 C25 C30 94.3(7) . . . . ?
C28 Sm1 C25 C30 160.4(8) . . . . ?
C26 Sm1 C25 C30 -122.7(8) . . . . ?
C16 Sm1 C25 C30 36.9(10) . . . . ?
C29 Sm1 C25 C30 123.1(9) . . . . ?
P1 Sm1 C25 C30 -22.6(6) . . . . ?
P2 Sm1 C25 C30 -81.7(6) . . . . ?
C9 C8 C7 C6 -0.1(12) . . . . ?
C13 C8 C7 C6 178.9(7) . . . . ?
C5 C6 C7 C8 -177.8(7) . . . . ?
P2 C6 C7 C8 -2.5(11) . . . . ?
C8 C9 C10 P2 1.3(12) . . . . ?
C14 C9 C10 P2 -179.0(6) . . . . ?
C6 P2 C10 C9 -3.2(8) . . . . ?
Sm1 P2 C10 C9 -172.6(5) . . . . ?
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1452181'
_audit_update_record             
;
2016-02-08 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Compound 2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H46 P2 Yb'
_chemical_formula_sum            'C34 H46 P2 Yb'
_chemical_formula_weight         689.69

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1     '
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.821(1)
_cell_length_b                   10.697(1)
_cell_length_c                   15.776(1)
_cell_angle_alpha                77.407(1)
_cell_angle_beta                 74.304(1)
_cell_angle_gamma                75.918(1)
_cell_volume                     1526.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    101
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_T_max  0.7009
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12166
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6658
_reflns_number_gt                5904
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'

_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)+(0.0217P)²+13.8966P] 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_number_reflns         6658
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Yb1 Yb 0.89683(3) 0.09226(3) 0.255155(18) 0.02378(9) Uani 1 1 d . . .
P1 P 0.66985(18) 0.27158(17) 0.35874(11) 0.0270(3) Uani 1 1 d . . .
P2 P 0.64977(18) 0.20730(17) 0.18049(12) 0.0282(4) Uani 1 1 d . . .
C1 C 0.6169(8) 0.2921(6) 0.4668(5) 0.0311(14) Uani 1 1 d . . .
H1 H 0.6898 0.2677 0.4997 0.037 Uiso 1 1 calc R . .
C2 C 0.4810(8) 0.3399(6) 0.5122(5) 0.0298(14) Uani 1 1 d . . .
C3 C 0.3647(7) 0.3770(6) 0.4710(5) 0.0290(14) Uani 1 1 d . . .
C4 C 0.3826(7) 0.3692(6) 0.3829(5) 0.0282(13) Uani 1 1 d . . .
H4 H 0.2984 0.3953 0.3597 0.034 Uiso 1 1 calc R . .
C5 C 0.5107(7) 0.3271(6) 0.3240(5) 0.0279(13) Uani 1 1 d . . .
C6 C 0.5133(7) 0.3176(6) 0.2324(4) 0.0249(12) Uani 1 1 d . . .
C7 C 0.4061(7) 0.3942(6) 0.1917(4) 0.0275(13) Uani 1 1 d . . .
H7 H 0.3373 0.4569 0.2236 0.033 Uiso 1 1 calc R . .
C8 C 0.3907(7) 0.3870(6) 0.1088(5) 0.0303(14) Uani 1 1 d . . .
C9 C 0.4862(7) 0.3002(7) 0.0566(5) 0.0315(14) Uani 1 1 d . . .
C10 C 0.6055(8) 0.2203(7) 0.0823(5) 0.0330(15) Uani 1 1 d . . .
H10 H 0.6690 0.1675 0.0410 0.040 Uiso 1 1 calc R . .
C11 C 0.4554(9) 0.3512(7) 0.6074(5) 0.0375(16) Uani 1 1 d . . .
H11A H 0.5453 0.3166 0.6275 0.056 Uiso 1 1 calc R . .
H11B H 0.3818 0.3013 0.6431 0.056 Uiso 1 1 calc R . .
H11C H 0.4220 0.4433 0.6145 0.056 Uiso 1 1 calc R . .
C12 C 0.2144(8) 0.4218(8) 0.5223(5) 0.0399(17) Uani 1 1 d . . .
H12A H 0.1476 0.4412 0.4828 0.060 Uiso 1 1 calc R . .
H12B H 0.2100 0.5007 0.5458 0.060 Uiso 1 1 calc R . .
H12C H 0.1872 0.3528 0.5719 0.060 Uiso 1 1 calc R . .
C13 C 0.2660(8) 0.4747(7) 0.0765(5) 0.0389(17) Uani 1 1 d . . .
H13A H 0.2146 0.5346 0.1190 0.058 Uiso 1 1 calc R . .
H13B H 0.2005 0.4223 0.0713 0.058 Uiso 1 1 calc R . .
H13C H 0.3007 0.5251 0.0180 0.058 Uiso 1 1 calc R . .
C14 C 0.4602(10) 0.2954(8) -0.0301(6) 0.0459(19) Uani 1 1 d . . .
H14A H 0.5331 0.2267 -0.0579 0.069 Uiso 1 1 calc R . .
H14B H 0.4661 0.3799 -0.0690 0.069 Uiso 1 1 calc R . .
H14C H 0.3640 0.2766 -0.0212 0.069 Uiso 1 1 calc R . .
C15 C 1.0510(7) 0.2705(7) 0.2386(5) 0.0300(14) Uani 1 1 d . . .
C16 C 0.9766(7) 0.3140(7) 0.1697(5) 0.0330(15) Uani 1 1 d . . .
C17 C 1.0321(7) 0.2266(7) 0.1096(4) 0.0305(14) Uani 1 1 d . . .
C18 C 1.1387(7) 0.1292(6) 0.1400(5) 0.0313(14) Uani 1 1 d . . .
C19 C 1.1514(7) 0.1558(6) 0.2200(4) 0.0285(13) Uani 1 1 d . . .
C20 C 1.0338(9) 0.3387(9) 0.3135(6) 0.049(2) Uani 1 1 d . . .
H20A H 1.0965 0.2870 0.3528 0.074 Uiso 1 1 calc R . .
H20B H 0.9331 0.3501 0.3473 0.074 Uiso 1 1 calc R . .
H20C H 1.0602 0.4245 0.2904 0.074 Uiso 1 1 calc R . .
C21 C 0.8747(8) 0.4428(7) 0.1581(6) 0.0426(18) Uani 1 1 d . . .
H21A H 0.9296 0.5111 0.1267 0.064 Uiso 1 1 calc R . .
H21B H 0.8199 0.4638 0.2168 0.064 Uiso 1 1 calc R . .
H21C H 0.8080 0.4375 0.1233 0.064 Uiso 1 1 calc R . .
C22 C 0.9938(9) 0.2417(9) 0.0233(5) 0.0430(18) Uani 1 1 d . . .
H22A H 0.9007 0.3017 0.0240 0.064 Uiso 1 1 calc R . .
H22B H 0.9871 0.1564 0.0132 0.064 Uiso 1 1 calc R . .
H22C H 1.0682 0.2770 -0.0247 0.064 Uiso 1 1 calc R . .
C23 C 1.2358(9) 0.0249(8) 0.0896(6) 0.049(2) Uani 1 1 d . . .
H23A H 1.1809 -0.0053 0.0572 0.074 Uiso 1 1 calc R . .
H23B H 1.2740 -0.0486 0.1315 0.074 Uiso 1 1 calc R . .
H23C H 1.3158 0.0603 0.0470 0.074 Uiso 1 1 calc R . .
C24 C 1.2662(8) 0.0854(9) 0.2673(6) 0.045(2) Uani 1 1 d . . .
H24A H 1.2858 -0.0078 0.2636 0.068 Uiso 1 1 calc R . .
H24B H 1.2346 0.0969 0.3301 0.068 Uiso 1 1 calc R . .
H24C H 1.3542 0.1204 0.2396 0.068 Uiso 1 1 calc R . .
C25 C 0.8331(7) -0.0878(6) 0.3939(4) 0.0274(13) Uani 1 1 d . . .
C26 C 0.7295(7) -0.0745(6) 0.3455(4) 0.0254(13) Uani 1 1 d . . .
C27 C 0.7994(7) -0.1225(6) 0.2663(4) 0.0263(13) Uani 1 1 d . . .
C28 C 0.9471(7) -0.1672(6) 0.2664(5) 0.0303(14) Uani 1 1 d . . .
C29 C 0.9677(7) -0.1438(7) 0.3453(5) 0.0309(14) Uani 1 1 d . . .
C30 C 0.8038(9) -0.0612(7) 0.4860(5) 0.0382(16) Uani 1 1 d . . .
H30A H 0.7256 0.0151 0.4941 0.057 Uiso 1 1 calc R . .
H30B H 0.8910 -0.0439 0.4964 0.057 Uiso 1 1 calc R . .
H30C H 0.7755 -0.1372 0.5286 0.057 Uiso 1 1 calc R . .
C31 C 0.5708(7) -0.0295(7) 0.3768(5) 0.0319(14) Uani 1 1 d . . .
H31A H 0.5300 0.0172 0.3257 0.048 Uiso 1 1 calc R . .
H31B H 0.5525 0.0291 0.4202 0.048 Uiso 1 1 calc R . .
H31C H 0.5257 -0.1052 0.4049 0.048 Uiso 1 1 calc R . .
C32 C 0.7326(9) -0.1387(7) 0.1966(5) 0.0372(16) Uani 1 1 d . . .
H32A H 0.7385 -0.2319 0.1980 0.056 Uiso 1 1 calc R . .
H32B H 0.7840 -0.1008 0.1379 0.056 Uiso 1 1 calc R . .
H32C H 0.6312 -0.0941 0.2079 0.056 Uiso 1 1 calc R . .
C33 C 1.0568(9) -0.2434(8) 0.2023(6) 0.0456(19) Uani 1 1 d . . .
H33A H 1.1534 -0.2363 0.2044 0.068 Uiso 1 1 calc R . .
H33B H 1.0420 -0.2091 0.1419 0.068 Uiso 1 1 calc R . .
H33C H 1.0477 -0.3353 0.2180 0.068 Uiso 1 1 calc R . .
C34 C 1.1022(9) -0.1931(8) 0.3792(6) 0.0437(19) Uani 1 1 d . . .
H34A H 1.0991 -0.2796 0.4156 0.066 Uiso 1 1 calc R . .
H34B H 1.1098 -0.1327 0.4155 0.066 Uiso 1 1 calc R . .
H34C H 1.1861 -0.1993 0.3286 0.066 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
Yb1 C25 2.627(6) . ?
Yb1 C18 2.628(6) . ?
Yb1 C19 2.633(6) . ?
Yb1 C17 2.634(6) . ?
Yb1 C26 2.639(6) . ?
Yb1 C15 2.640(6) . ?
Yb1 C16 2.645(7) . ?
Yb1 C29 2.646(7) . ?
Yb1 C27 2.651(6) . ?
Yb1 C28 2.672(7) . ?
Yb1 P2 2.8724(17) . ?
Yb1 P1 2.9384(17) . ?
P1 C1 1.689(7) . ?
P1 C5 1.722(7) . ?
P2 C10 1.687(7) . ?
P2 C6 1.708(7) . ?
C1 C2 1.366(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(10) . ?
C2 C11 1.481(10) . ?
C3 C4 1.373(9) . ?
C3 C12 1.497(9) . ?
C4 C5 1.386(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.464(9) . ?
C6 C7 1.381(9) . ?
C7 C8 1.377(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(10) . ?
C8 C13 1.486(9) . ?
C9 C10 1.374(10) . ?
C9 C14 1.471(10) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C19 1.405(10) . ?
C15 C16 1.407(9) . ?
C15 C20 1.471(10) . ?
C16 C17 1.388(10) . ?
C16 C21 1.500(10) . ?
C17 C18 1.391(9) . ?
C17 C22 1.475(10) . ?
C18 C19 1.395(10) . ?
C18 C23 1.499(10) . ?
C19 C24 1.481(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.393(9) . ?
C25 C29 1.400(9) . ?
C25 C30 1.480(9) . ?
C26 C27 1.393(9) . ?
C26 C31 1.492(9) . ?
C27 C28 1.413(10) . ?
C27 C32 1.482(9) . ?
C28 C29 1.396(10) . ?
C28 C33 1.481(10) . ?
C29 C34 1.493(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C25 Yb1 C18 133.3(2) . . ?
C25 Yb1 C19 117.9(2) . . ?
C18 Yb1 C19 30.7(2) . . ?
C25 Yb1 C17 163.7(2) . . ?
C18 Yb1 C17 30.6(2) . . ?
C19 Yb1 C17 50.6(2) . . ?
C25 Yb1 C26 30.68(19) . . ?
C18 Yb1 C26 147.3(2) . . ?
C19 Yb1 C26 147.05(19) . . ?
C17 Yb1 C26 154.9(2) . . ?
C25 Yb1 C15 127.6(2) . . ?
C18 Yb1 C15 50.8(2) . . ?
C19 Yb1 C15 30.9(2) . . ?
C17 Yb1 C15 50.5(2) . . ?
C26 Yb1 C15 154.5(2) . . ?
C25 Yb1 C16 156.0(2) . . ?
C18 Yb1 C16 50.9(2) . . ?
C19 Yb1 C16 51.1(2) . . ?
C17 Yb1 C16 30.5(2) . . ?
C26 Yb1 C16 160.2(2) . . ?
C15 Yb1 C16 30.9(2) . . ?
C25 Yb1 C29 30.8(2) . . ?
C18 Yb1 C29 103.5(2) . . ?
C19 Yb1 C29 96.7(2) . . ?
C17 Yb1 C29 133.0(2) . . ?
C26 Yb1 C29 51.0(2) . . ?
C15 Yb1 C29 119.8(2) . . ?
C16 Yb1 C29 147.7(2) . . ?
C25 Yb1 C27 50.39(19) . . ?
C18 Yb1 C27 119.3(2) . . ?
C19 Yb1 C27 136.2(2) . . ?
C17 Yb1 C27 126.9(2) . . ?
C26 Yb1 C27 30.54(19) . . ?
C15 Yb1 C27 167.1(2) . . ?
C16 Yb1 C27 153.5(2) . . ?
C29 Yb1 C27 50.7(2) . . ?
C25 Yb1 C28 50.3(2) . . ?
C18 Yb1 C28 96.7(2) . . ?
C19 Yb1 C28 106.1(2) . . ?
C17 Yb1 C28 117.6(2) . . ?
C26 Yb1 C28 50.7(2) . . ?
C15 Yb1 C28 136.4(2) . . ?
C16 Yb1 C28 146.8(2) . . ?
C29 Yb1 C28 30.4(2) . . ?
C27 Yb1 C28 30.8(2) . . ?
C25 Yb1 P2 110.45(15) . . ?
C18 Yb1 P2 111.88(16) . . ?
C19 Yb1 P2 131.23(14) . . ?
C17 Yb1 P2 83.19(15) . . ?
C26 Yb1 P2 81.64(14) . . ?
C15 Yb1 P2 109.76(16) . . ?
C16 Yb1 P2 81.63(15) . . ?
C29 Yb1 P2 130.13(15) . . ?
C27 Yb1 P2 81.05(15) . . ?
C28 Yb1 P2 109.41(16) . . ?
C25 Yb1 P1 85.07(15) . . ?
C18 Yb1 P1 131.17(15) . . ?
C19 Yb1 P1 112.24(16) . . ?
C17 Yb1 P1 109.56(16) . . ?
C26 Yb1 P1 81.51(14) . . ?
C15 Yb1 P1 83.15(16) . . ?
C16 Yb1 P1 81.71(16) . . ?
C29 Yb1 P1 114.56(15) . . ?
C27 Yb1 P1 108.43(15) . . ?
C28 Yb1 P1 131.48(15) . . ?
P2 Yb1 P1 64.54(5) . . ?
C1 P1 C5 101.9(3) . . ?
C1 P1 Yb1 135.5(2) . . ?
C5 P1 Yb1 117.0(2) . . ?
C10 P2 C6 102.0(3) . . ?
C10 P2 Yb1 137.0(3) . . ?
C6 P2 Yb1 119.9(2) . . ?
C2 C1 P1 127.3(6) . . ?
C2 C1 H1 116.3 . . ?
P1 C1 H1 116.3 . . ?
C1 C2 C3 121.4(6) . . ?
C1 C2 C11 119.5(7) . . ?
C3 C2 C11 119.0(6) . . ?
C4 C3 C2 121.4(6) . . ?
C4 C3 C12 117.2(7) . . ?
C2 C3 C12 121.3(6) . . ?
C3 C4 C5 126.9(7) . . ?
C3 C4 H4 116.6 . . ?
C5 C4 H4 116.6 . . ?
C4 C5 C6 121.1(6) . . ?
C4 C5 P1 121.1(5) . . ?
C6 C5 P1 117.6(5) . . ?
C7 C6 C5 120.1(6) . . ?
C7 C6 P2 122.4(5) . . ?
C5 C6 P2 117.5(5) . . ?
C8 C7 C6 125.4(6) . . ?
C8 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
C7 C8 C9 121.8(6) . . ?
C7 C8 C13 118.1(6) . . ?
C9 C8 C13 120.1(7) . . ?
C10 C9 C8 122.1(7) . . ?
C10 C9 C14 119.2(7) . . ?
C8 C9 C14 118.7(6) . . ?
C9 C10 P2 126.1(6) . . ?
C9 C10 H10 117.0 . . ?
P2 C10 H10 117.0 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C15 C16 108.0(6) . . ?
C19 C15 C20 126.1(7) . . ?
C16 C15 C20 125.7(7) . . ?
C19 C15 Yb1 74.2(4) . . ?
C16 C15 Yb1 74.8(4) . . ?
C20 C15 Yb1 120.4(5) . . ?
C17 C16 C15 107.2(6) . . ?
C17 C16 C21 127.5(7) . . ?
C15 C16 C21 124.6(7) . . ?
C17 C16 Yb1 74.3(4) . . ?
C15 C16 Yb1 74.4(4) . . ?
C21 C16 Yb1 124.4(5) . . ?
C16 C17 C18 109.2(6) . . ?
C16 C17 C22 125.2(7) . . ?
C18 C17 C22 125.4(7) . . ?
C16 C17 Yb1 75.2(4) . . ?
C18 C17 Yb1 74.4(4) . . ?
C22 C17 Yb1 121.3(5) . . ?
C17 C18 C19 107.9(6) . . ?
C17 C18 C23 125.7(7) . . ?
C19 C18 C23 126.0(7) . . ?
C17 C18 Yb1 74.9(4) . . ?
C19 C18 Yb1 74.8(4) . . ?
C23 C18 Yb1 122.4(5) . . ?
C18 C19 C15 107.7(6) . . ?
C18 C19 C24 124.6(7) . . ?
C15 C19 C24 127.1(7) . . ?
C18 C19 Yb1 74.5(4) . . ?
C15 C19 Yb1 74.8(4) . . ?
C24 C19 Yb1 123.6(5) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C29 109.0(6) . . ?
C26 C25 C30 125.6(6) . . ?
C29 C25 C30 125.0(6) . . ?
C26 C25 Yb1 75.2(4) . . ?
C29 C25 Yb1 75.4(4) . . ?
C30 C25 Yb1 121.2(5) . . ?
C25 C26 C27 107.5(6) . . ?
C25 C26 C31 126.1(6) . . ?
C27 C26 C31 126.1(6) . . ?
C25 C26 Yb1 74.2(4) . . ?
C27 C26 Yb1 75.2(4) . . ?
C31 C26 Yb1 121.0(4) . . ?
C26 C27 C28 108.2(6) . . ?
C26 C27 C32 127.4(6) . . ?
C28 C27 C32 124.1(6) . . ?
C26 C27 Yb1 74.3(4) . . ?
C28 C27 Yb1 75.4(4) . . ?
C32 C27 Yb1 121.2(4) . . ?
C29 C28 C27 107.7(6) . . ?
C29 C28 C33 125.1(7) . . ?
C27 C28 C33 126.5(7) . . ?
C29 C28 Yb1 73.7(4) . . ?
C27 C28 Yb1 73.8(4) . . ?
C33 C28 Yb1 125.3(5) . . ?
C28 C29 C25 107.5(6) . . ?
C28 C29 C34 125.6(7) . . ?
C25 C29 C34 125.9(7) . . ?
C28 C29 Yb1 75.8(4) . . ?
C25 C29 Yb1 73.8(4) . . ?
C34 C29 Yb1 124.9(5) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         2.054
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.171

# END of CIF
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
