# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_scw762s
_database_code_depnum_ccdc_archive 'CCDC 1056394'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Hf P4 S6'
_chemical_formula_weight         979.33

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.6474(2)
_cell_length_b                   20.4070(3)
_cell_length_c                   15.6269(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.0550(10)
_cell_angle_gamma                90
_cell_volume                     3711.09(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9393
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      31.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.351
_shelx_estimated_absorpt_T_min   0.554
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   SADBAS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81778
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.655
_diffrn_reflns_theta_max         31.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11920
_reflns_number_gt                11207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+4.5720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11920
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0497
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.77960(2) 0.82404(2) 0.24018(2) 0.01188(2) Uani 1 1 d . . . . .
C1 C 0.98070(15) 0.83430(8) 0.26245(12) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.58800(15) 0.83748(9) 0.23844(12) 0.0144(3) Uani 1 1 d . . . . .
C3 C 1.05044(16) 0.85862(9) 0.10226(13) 0.0160(3) Uani 1 1 d . . . . .
C4 C 1.15486(19) 0.89105(11) 0.12758(16) 0.0267(4) Uani 1 1 d . . . . .
H4 H 1.1728 0.9263 0.1707 0.032 Uiso 1 1 calc R U . . .
C5 C 1.2329(2) 0.87206(13) 0.09008(18) 0.0318(5) Uani 1 1 d . . . . .
H5 H 1.3040 0.8945 0.1073 0.038 Uiso 1 1 calc R U . . .
C6 C 1.2077(2) 0.82057(12) 0.02784(15) 0.0259(4) Uani 1 1 d . . . . .
H6 H 1.2621 0.8070 0.0033 0.031 Uiso 1 1 calc R U . . .
C7 C 1.1035(2) 0.78897(11) 0.00147(15) 0.0264(4) Uani 1 1 d . . . . .
H7 H 1.0858 0.7541 -0.0422 0.032 Uiso 1 1 calc R U . . .
C8 C 1.02397(17) 0.80750(10) 0.03788(14) 0.0217(4) Uani 1 1 d . . . . .
H8 H 0.9522 0.7856 0.0192 0.026 Uiso 1 1 calc R U . . .
C9 C 0.98157(15) 0.95788(9) 0.20625(13) 0.0159(3) Uani 1 1 d . . . . .
C10 C 0.97152(18) 1.01509(10) 0.15454(15) 0.0214(4) Uani 1 1 d . . . . .
H10 H 0.9518 1.0129 0.0894 0.026 Uiso 1 1 calc R U . . .
C11 C 0.99081(18) 1.07536(10) 0.19970(16) 0.0244(4) Uani 1 1 d . . . . .
H11 H 0.9847 1.1145 0.1651 0.029 Uiso 1 1 calc R U . . .
C12 C 1.01884(17) 1.07896(10) 0.29453(16) 0.0232(4) Uani 1 1 d . . . . .
H12 H 1.0310 1.1205 0.3242 0.028 Uiso 1 1 calc R U . . .
C13 C 1.02938(16) 1.02227(9) 0.34691(15) 0.0194(4) Uani 1 1 d . . . . .
H13 H 1.0491 1.0250 0.4120 0.023 Uiso 1 1 calc R U . . .
C14 C 1.01068(15) 0.96160(9) 0.30260(13) 0.0151(3) Uani 1 1 d . . . . .
C15 C 1.16613(15) 0.87690(9) 0.44555(13) 0.0165(3) Uani 1 1 d . . . . .
C16 C 1.25330(19) 0.86904(13) 0.41332(16) 0.0301(5) Uani 1 1 d . . . . .
H16 H 1.2358 0.8693 0.3484 0.036 Uiso 1 1 calc R U . . .
C17 C 1.3661(2) 0.86075(16) 0.47615(19) 0.0396(6) Uani 1 1 d . . . . .
H17 H 1.4257 0.8556 0.4541 0.047 Uiso 1 1 calc R U . . .
C18 C 1.39190(19) 0.85995(12) 0.57057(17) 0.0307(5) Uani 1 1 d . . . . .
H18 H 1.4688 0.8530 0.6133 0.037 Uiso 1 1 calc R U . . .
C19 C 1.30640(19) 0.86915(13) 0.60266(16) 0.0306(5) Uani 1 1 d . . . . .
H19 H 1.3247 0.8699 0.6677 0.037 Uiso 1 1 calc R U . . .
C20 C 1.19283(18) 0.87740(12) 0.54037(15) 0.0263(4) Uani 1 1 d . . . . .
H20 H 1.1338 0.8834 0.5629 0.032 Uiso 1 1 calc R U . . .
C21 C 0.48552(16) 0.97261(9) 0.21881(13) 0.0169(3) Uani 1 1 d . . . . .
C22 C 0.41460(17) 0.99232(10) 0.26311(14) 0.0197(4) Uani 1 1 d . . . . .
H22 H 0.4321 0.9800 0.3258 0.024 Uiso 1 1 calc R U . . .
C23 C 0.31747(17) 1.03033(10) 0.21519(15) 0.0227(4) Uani 1 1 d . . . . .
H23 H 0.2699 1.0447 0.2458 0.027 Uiso 1 1 calc R U . . .
C24 C 0.29042(18) 1.04716(10) 0.12317(16) 0.0243(4) Uani 1 1 d . . . . .
H24 H 0.2239 1.0727 0.0907 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3601(2) 1.02679(11) 0.07802(16) 0.0276(4) Uani 1 1 d . . . . .
H25 H 0.3407 1.0379 0.0146 0.033 Uiso 1 1 calc R U . . .
C26 C 0.45822(18) 0.99023(11) 0.12581(15) 0.0234(4) Uani 1 1 d . . . . .
H26 H 0.5069 0.9772 0.0955 0.028 Uiso 1 1 calc R U . . .
C27 C 0.63759(15) 0.90817(9) 0.39327(12) 0.0145(3) Uani 1 1 d . . . . .
C28 C 0.66037(16) 0.95792(9) 0.45877(14) 0.0185(3) Uani 1 1 d . . . . .
H28 H 0.6584 1.0025 0.4407 0.022 Uiso 1 1 calc R U . . .
C29 C 0.68610(17) 0.94156(10) 0.55125(14) 0.0210(4) Uani 1 1 d . . . . .
H29 H 0.7006 0.9754 0.5962 0.025 Uiso 1 1 calc R U . . .
C30 C 0.69079(17) 0.87653(11) 0.57863(14) 0.0209(4) Uani 1 1 d . . . . .
H30 H 0.7091 0.8662 0.6421 0.025 Uiso 1 1 calc R U . . .
C31 C 0.66890(16) 0.82656(10) 0.51367(13) 0.0177(3) Uani 1 1 d . . . . .
H31 H 0.6728 0.7821 0.5325 0.021 Uiso 1 1 calc R U . . .
C32 C 0.64128(15) 0.84226(9) 0.42086(12) 0.0140(3) Uani 1 1 d . . . . .
C33 C 0.48081(15) 0.73962(9) 0.32442(13) 0.0161(3) Uani 1 1 d . . . . .
C34 C 0.37355(18) 0.76784(11) 0.27698(18) 0.0286(5) Uani 1 1 d . . . . .
H34 H 0.3674 0.8084 0.2455 0.034 Uiso 1 1 calc R U . . .
C35 C 0.27557(19) 0.73664(13) 0.2757(2) 0.0340(5) Uani 1 1 d . . . . .
H35 H 0.2022 0.7557 0.2429 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2845(2) 0.67801(13) 0.32192(17) 0.0309(5) Uani 1 1 d . . . . .
H36 H 0.2173 0.6569 0.3214 0.037 Uiso 1 1 calc R U . . .
C37 C 0.3907(2) 0.64987(14) 0.36892(18) 0.0363(6) Uani 1 1 d . . . . .
H37 H 0.3963 0.6096 0.4009 0.044 Uiso 1 1 calc R U . . .
C38 C 0.48981(19) 0.68020(11) 0.36978(16) 0.0278(5) Uani 1 1 d . . . . .
H38 H 0.5628 0.6603 0.4011 0.033 Uiso 1 1 calc R U . . .
P1 P 0.95497(4) 0.87579(2) 0.15903(3) 0.01370(8) Uani 1 1 d . . . . .
P2 P 1.01973(4) 0.88344(2) 0.36089(3) 0.01291(8) Uani 1 1 d . . . . .
P3 P 0.60775(4) 0.91964(2) 0.27112(3) 0.01332(8) Uani 1 1 d . . . . .
P4 P 0.60688(4) 0.78285(2) 0.32819(3) 0.01268(8) Uani 1 1 d . . . . .
S1 S 0.79299(4) 0.85348(2) 0.07782(3) 0.01790(9) Uani 1 1 d . . . . .
S2 S 0.90890(4) 0.86473(2) 0.42028(3) 0.01584(8) Uani 1 1 d . . . . .
S3 S 0.94475(4) 0.75050(2) 0.25966(3) 0.01552(8) Uani 1 1 d . . . . .
S4 S 0.73344(4) 0.95367(2) 0.23564(3) 0.01790(9) Uani 1 1 d . . . . .
S5 S 0.57572(4) 0.81030(2) 0.12800(3) 0.01679(8) Uani 1 1 d . . . . .
S6 S 0.73448(4) 0.72351(2) 0.33338(3) 0.01630(8) Uani 1 1 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
Hf1 C2 2.4282(18) . ?
Hf1 C1 2.4374(18) . ?
Hf1 S3 2.4919(4) . ?
Hf1 S5 2.5020(5) . ?
Hf1 S1 2.6764(5) . ?
Hf1 S6 2.7030(4) . ?
Hf1 S4 2.7039(5) . ?
Hf1 S2 2.7712(5) . ?
Hf1 P3 3.0963(5) . ?
Hf1 P4 3.1182(5) . ?
Hf1 P2 3.1248(5) . ?
Hf1 P1 3.1379(5) . ?
C1 P2 1.7381(19) . ?
C1 P1 1.7386(18) . ?
C1 S3 1.7657(18) . ?
C2 P4 1.7335(19) . ?
C2 P3 1.7420(19) . ?
C2 S5 1.7607(19) . ?
C3 C4 1.389(3) . ?
C3 C8 1.396(3) . ?
C3 P1 1.7908(19) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.397(3) . ?
C9 C14 1.405(3) . ?
C9 P1 1.8081(19) . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 P2 1.8180(18) . ?
C15 C20 1.385(3) . ?
C15 C16 1.389(3) . ?
C15 P2 1.8105(19) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C26 1.403(3) . ?
C21 P3 1.7991(18) . ?
C22 C23 1.397(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 C32 1.407(3) . ?
C27 P3 1.8101(19) . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 P4 1.8064(19) . ?
C33 C38 1.387(3) . ?
C33 C34 1.391(3) . ?
C33 P4 1.8028(19) . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
P1 S1 1.9947(7) . ?
P2 S2 1.9977(6) . ?
P3 S4 2.0017(6) . ?
P4 S6 1.9936(6) . ?

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
C2 Hf1 C1 166.62(6) . . ?
C2 Hf1 S3 148.70(4) . . ?
C1 Hf1 S3 41.96(4) . . ?
C2 Hf1 S5 41.81(4) . . ?
C1 Hf1 S5 147.26(4) . . ?
S3 Hf1 S5 127.060(16) . . ?
C2 Hf1 S1 113.41(4) . . ?
C1 Hf1 S1 70.50(4) . . ?
S3 Hf1 S1 83.670(15) . . ?
S5 Hf1 S1 77.960(15) . . ?
C2 Hf1 S6 70.82(4) . . ?
C1 Hf1 S6 114.64(4) . . ?
S3 Hf1 S6 79.682(14) . . ?
S5 Hf1 S6 85.145(15) . . ?
S1 Hf1 S6 141.833(15) . . ?
C2 Hf1 S4 71.64(4) . . ?
C1 Hf1 S4 97.02(4) . . ?
S3 Hf1 S4 138.971(14) . . ?
S5 Hf1 S4 86.480(15) . . ?
S1 Hf1 S4 81.297(15) . . ?
S6 Hf1 S4 131.889(14) . . ?
C2 Hf1 S2 99.61(4) . . ?
C1 Hf1 S2 70.21(4) . . ?
S3 Hf1 S2 85.604(14) . . ?
S5 Hf1 S2 141.397(14) . . ?
S1 Hf1 S2 131.623(14) . . ?
S6 Hf1 S2 81.103(14) . . ?
S4 Hf1 S2 76.643(14) . . ?
C2 Hf1 P3 34.12(4) . . ?
C1 Hf1 P3 132.89(4) . . ?
S3 Hf1 P3 165.117(14) . . ?
S5 Hf1 P3 65.556(14) . . ?
S1 Hf1 P3 108.390(14) . . ?
S6 Hf1 P3 94.868(13) . . ?
S4 Hf1 P3 39.656(13) . . ?
S2 Hf1 P3 79.848(13) . . ?
C2 Hf1 P4 33.59(4) . . ?
C1 Hf1 P4 146.34(4) . . ?
S3 Hf1 P4 118.834(13) . . ?
S5 Hf1 P4 64.600(14) . . ?
S1 Hf1 P4 142.558(13) . . ?
S6 Hf1 P4 39.245(13) . . ?
S4 Hf1 P4 95.393(13) . . ?
S2 Hf1 P4 82.504(13) . . ?
P3 Hf1 P4 56.300(12) . . ?
C2 Hf1 P2 133.84(4) . . ?
C1 Hf1 P2 33.62(4) . . ?
S3 Hf1 P2 65.786(14) . . ?
S5 Hf1 P2 163.287(14) . . ?
S1 Hf1 P2 94.464(13) . . ?
S6 Hf1 P2 109.239(13) . . ?
S4 Hf1 P2 77.591(13) . . ?
S2 Hf1 P2 39.032(12) . . ?
P3 Hf1 P2 103.710(12) . . ?
P4 Hf1 P2 121.429(12) . . ?
C2 Hf1 P1 144.85(4) . . ?
C1 Hf1 P1 33.44(4) . . ?
S3 Hf1 P1 63.940(13) . . ?
S5 Hf1 P1 116.884(14) . . ?
S1 Hf1 P1 39.122(13) . . ?
S6 Hf1 P1 143.610(13) . . ?
S4 Hf1 P1 80.770(13) . . ?
S2 Hf1 P1 94.600(13) . . ?
P3 Hf1 P1 120.101(12) . . ?
P4 Hf1 P1 175.669(12) . . ?
P2 Hf1 P1 55.922(12) . . ?
P2 C1 P1 115.26(10) . . ?
P2 C1 S3 124.18(10) . . ?
P1 C1 S3 119.74(10) . . ?
P2 C1 Hf1 95.44(8) . . ?
P1 C1 Hf1 95.98(8) . . ?
S3 C1 Hf1 70.67(6) . . ?
P4 C2 P3 115.04(10) . . ?
P4 C2 S5 121.45(10) . . ?
P3 C2 S5 122.55(11) . . ?
P4 C2 Hf1 95.60(8) . . ?
P3 C2 Hf1 94.45(8) . . ?
S5 C2 Hf1 71.34(6) . . ?
C4 C3 C8 119.62(18) . . ?
C4 C3 P1 121.06(15) . . ?
C8 C3 P1 119.03(14) . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 119.42(19) . . ?
C7 C8 H8 120.3 . . ?
C3 C8 H8 120.3 . . ?
C10 C9 C14 120.07(18) . . ?
C10 C9 P1 125.30(15) . . ?
C14 C9 P1 114.60(13) . . ?
C11 C10 C9 119.16(19) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.69(19) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.70(19) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.18(19) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C9 120.20(17) . . ?
C13 C14 P2 124.44(15) . . ?
C9 C14 P2 115.35(13) . . ?
C20 C15 C16 119.55(18) . . ?
C20 C15 P2 122.17(15) . . ?
C16 C15 P2 118.25(15) . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.9(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C26 119.79(17) . . ?
C22 C21 P3 123.70(15) . . ?
C26 C21 P3 116.35(15) . . ?
C21 C22 C23 119.82(19) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.15(19) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.31(19) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120.03(19) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C32 120.01(17) . . ?
C28 C27 P3 125.43(15) . . ?
C32 C27 P3 114.51(13) . . ?
C27 C28 C29 119.10(18) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.90(18) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 120.30(18) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.38(18) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 120.30(17) . . ?
C31 C32 P4 124.41(14) . . ?
C27 C32 P4 115.28(13) . . ?
C38 C33 C34 120.15(19) . . ?
C38 C33 P4 121.11(15) . . ?
C34 C33 P4 118.71(16) . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.3(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 119.3(2) . . ?
C33 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C1 P1 C3 116.62(9) . . ?
C1 P1 C9 97.74(9) . . ?
C3 P1 C9 109.25(9) . . ?
C1 P1 S1 104.59(6) . . ?
C3 P1 S1 111.34(7) . . ?
C9 P1 S1 116.86(6) . . ?
C1 P1 Hf1 50.58(6) . . ?
C3 P1 Hf1 148.74(6) . . ?
C9 P1 Hf1 101.24(6) . . ?
S1 P1 Hf1 57.848(18) . . ?
C1 P2 C15 117.32(9) . . ?
C1 P2 C14 97.03(8) . . ?
C15 P2 C14 106.05(8) . . ?
C1 P2 S2 107.05(6) . . ?
C15 P2 S2 110.45(7) . . ?
C14 P2 S2 118.85(6) . . ?
C1 P2 Hf1 50.94(6) . . ?
C15 P2 Hf1 152.45(6) . . ?
C14 P2 Hf1 100.50(6) . . ?
S2 P2 Hf1 60.880(17) . . ?
C2 P3 C21 116.49(9) . . ?
C2 P3 C27 97.55(9) . . ?
C21 P3 C27 110.13(9) . . ?
C2 P3 S4 106.91(7) . . ?
C21 P3 S4 107.46(7) . . ?
C27 P3 S4 118.47(6) . . ?
C2 P3 Hf1 51.43(6) . . ?
C21 P3 Hf1 146.97(7) . . ?
C27 P3 Hf1 102.35(6) . . ?
S4 P3 Hf1 59.546(18) . . ?
C2 P4 C33 116.64(9) . . ?
C2 P4 C32 97.50(9) . . ?
C33 P4 C32 106.68(8) . . ?
C2 P4 S6 106.04(6) . . ?
C33 P4 S6 113.30(7) . . ?
C32 P4 S6 115.98(6) . . ?
C2 P4 Hf1 50.81(6) . . ?
C33 P4 Hf1 151.74(6) . . ?
C32 P4 Hf1 100.50(6) . . ?
S6 P4 Hf1 59.066(17) . . ?
P1 S1 Hf1 83.03(2) . . ?
P2 S2 Hf1 80.09(2) . . ?
C1 S3 Hf1 67.37(6) . . ?
P3 S4 Hf1 80.80(2) . . ?
C2 S5 Hf1 66.85(6) . . ?
P4 S6 Hf1 81.69(2) . . ?

_refine_diff_density_max         1.472
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_scw675
_database_code_depnum_ccdc_archive 'CCDC 1056395'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 P4 S6 Zr'
_chemical_formula_weight         892.06

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.6708(13)
_cell_length_b                   20.4641(17)
_cell_length_c                   15.6111(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.891(6)
_cell_angle_gamma                90
_cell_volume                     3729.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    1562
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      18.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.832
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39502
_diffrn_reflns_av_unetI/netI     0.2287
_diffrn_reflns_av_R_equivalents  0.1714
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.647
_diffrn_reflns_theta_max         29.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10454
_reflns_number_gt                4633
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10454
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.28061(5) 0.32428(2) 0.23943(4) 0.01836(14) Uani 1 1 d . . . . .
C1 C 0.0890(4) 0.3386(2) 0.2371(3) 0.0181(12) Uani 1 1 d . . . . .
C2 C -0.0191(5) 0.2402(3) 0.3228(4) 0.0209(13) Uani 1 1 d . . . . .
C3 C -0.0109(5) 0.1812(3) 0.3689(4) 0.0308(15) Uani 1 1 d . . . . .
H3 H 0.0616 0.1615 0.4016 0.037 Uiso 1 1 calc R U . . .
C4 C -0.1111(5) 0.1512(3) 0.3663(4) 0.0373(16) Uani 1 1 d . . . . .
H4 H -0.1065 0.1107 0.3973 0.045 Uiso 1 1 calc R U . . .
C5 C -0.2157(5) 0.1793(3) 0.3197(4) 0.0352(16) Uani 1 1 d . . . . .
H5 H -0.2832 0.1586 0.3190 0.042 Uiso 1 1 calc R U . . .
C6 C -0.2233(5) 0.2375(3) 0.2738(4) 0.0379(17) Uani 1 1 d . . . . .
H6 H -0.2960 0.2568 0.2405 0.045 Uiso 1 1 calc R U . . .
C7 C -0.1256(5) 0.2678(3) 0.2763(4) 0.0302(15) Uani 1 1 d . . . . .
H7 H -0.1314 0.3085 0.2455 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1421(4) 0.3424(2) 0.4207(4) 0.0196(13) Uani 1 1 d . . . . .
C9 C 0.1697(4) 0.3267(3) 0.5130(3) 0.0207(12) Uani 1 1 d . . . . .
H9 H 0.1737 0.2822 0.5315 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1912(5) 0.3758(3) 0.5778(4) 0.0287(14) Uani 1 1 d . . . . .
H10 H 0.2091 0.3651 0.6412 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1870(5) 0.4407(3) 0.5512(4) 0.0290(14) Uani 1 1 d . . . . .
H11 H 0.2015 0.4742 0.5965 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1619(5) 0.4574(3) 0.4592(4) 0.0232(13) Uani 1 1 d . . . . .
H12 H 0.1610 0.5019 0.4417 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1381(4) 0.4081(3) 0.3926(4) 0.0206(13) Uani 1 1 d . . . . .
C14 C -0.0136(5) 0.4730(2) 0.2197(4) 0.0237(13) Uani 1 1 d . . . . .
C15 C -0.0410(5) 0.4914(3) 0.1262(4) 0.0307(15) Uani 1 1 d . . . . .
H15 H 0.0074 0.4788 0.0955 0.037 Uiso 1 1 calc R U . . .
C16 C -0.1379(5) 0.5277(3) 0.0798(4) 0.0345(16) Uani 1 1 d . . . . .
H16 H -0.1569 0.5395 0.0167 0.041 Uiso 1 1 calc R U . . .
C17 C -0.2087(5) 0.5473(3) 0.1248(4) 0.0317(15) Uani 1 1 d . . . . .
H17 H -0.2756 0.5723 0.0924 0.038 Uiso 1 1 calc R U . . .
C18 C -0.1813(5) 0.5302(3) 0.2166(4) 0.0293(15) Uani 1 1 d . . . . .
H18 H -0.2278 0.5445 0.2482 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0837(5) 0.4913(3) 0.2630(4) 0.0305(15) Uani 1 1 d . . . . .
H19 H -0.0668 0.4777 0.3252 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4820(4) 0.3351(2) 0.2623(4) 0.0194(12) Uani 1 1 d . . . . .
C21 C 0.6673(4) 0.3782(2) 0.4441(4) 0.0178(12) Uani 1 1 d . . . . .
C22 C 0.6946(5) 0.3777(3) 0.5398(4) 0.0298(15) Uani 1 1 d . . . . .
H22 H 0.6361 0.3834 0.5630 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8079(5) 0.3688(3) 0.6011(4) 0.0328(16) Uani 1 1 d . . . . .
H23 H 0.8263 0.3684 0.6662 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8934(5) 0.3606(3) 0.5684(5) 0.0386(17) Uani 1 1 d . . . . .
H24 H 0.9705 0.3544 0.6106 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8663(5) 0.3614(3) 0.4731(5) 0.0452(18) Uani 1 1 d . . . . .
H25 H 0.9248 0.3561 0.4499 0.054 Uiso 1 1 calc R U . . .
C26 C 0.7536(5) 0.3700(3) 0.4122(4) 0.0349(16) Uani 1 1 d . . . . .
H26 H 0.7355 0.3703 0.3471 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5103(4) 0.4621(2) 0.3014(4) 0.0190(12) Uani 1 1 d . . . . .
C28 C 0.5291(5) 0.5225(2) 0.3444(4) 0.0261(14) Uani 1 1 d . . . . .
H28 H 0.5494 0.5255 0.4096 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5182(5) 0.5789(2) 0.2918(4) 0.0257(14) Uani 1 1 d . . . . .
H29 H 0.5306 0.6204 0.3214 0.031 Uiso 1 1 calc R U . . .
C30 C 0.4900(5) 0.5752(3) 0.1978(4) 0.0280(14) Uani 1 1 d . . . . .
H30 H 0.4834 0.6141 0.1628 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4711(5) 0.5152(2) 0.1538(4) 0.0253(14) Uani 1 1 d . . . . .
H31 H 0.4505 0.5129 0.0885 0.030 Uiso 1 1 calc R U . . .
C32 C 0.4822(4) 0.4582(2) 0.2050(4) 0.0196(12) Uani 1 1 d . . . . .
C33 C 0.5508(5) 0.3585(2) 0.1013(4) 0.0204(13) Uani 1 1 d . . . . .
C34 C 0.6534(5) 0.3914(3) 0.1258(4) 0.0294(15) Uani 1 1 d . . . . .
H34 H 0.6706 0.4268 0.1685 0.035 Uiso 1 1 calc R U . . .
C35 C 0.7314(5) 0.3730(3) 0.0881(4) 0.0385(17) Uani 1 1 d . . . . .
H35 H 0.8012 0.3964 0.1040 0.046 Uiso 1 1 calc R U . . .
C36 C 0.7078(5) 0.3202(3) 0.0268(4) 0.0319(15) Uani 1 1 d . . . . .
H36 H 0.7620 0.3066 0.0021 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6053(5) 0.2882(3) 0.0029(4) 0.0296(15) Uani 1 1 d . . . . .
H37 H 0.5882 0.2527 -0.0395 0.036 Uiso 1 1 calc R U . . .
C38 C 0.5267(5) 0.3065(3) 0.0392(4) 0.0259(14) Uani 1 1 d . . . . .
H38 H 0.4561 0.2837 0.0219 0.031 Uiso 1 1 calc R U . . .
P1 P 0.10721(12) 0.28308(7) 0.32683(10) 0.0193(3) Uani 1 1 d . . . . .
P2 P 0.10851(12) 0.42028(7) 0.27076(10) 0.0199(3) Uani 1 1 d . . . . .
P3 P 0.52092(12) 0.38439(7) 0.36065(10) 0.0193(3) Uani 1 1 d . . . . .
P4 P 0.45563(13) 0.37603(7) 0.15820(10) 0.0208(3) Uani 1 1 d . . . . .
S1 S 0.07514(12) 0.31219(7) 0.12641(10) 0.0233(3) Uani 1 1 d . . . . .
S2 S 0.23423(12) 0.22330(6) 0.33281(10) 0.0229(3) Uani 1 1 d . . . . .
S3 S 0.23377(12) 0.45525(7) 0.23577(10) 0.0246(3) Uani 1 1 d . . . . .
S4 S 0.44814(12) 0.25106(6) 0.26114(10) 0.0233(3) Uani 1 1 d . . . . .
S5 S 0.41135(12) 0.36639(6) 0.42141(10) 0.0219(3) Uani 1 1 d . . . . .
S6 S 0.29464(12) 0.35353(7) 0.07620(10) 0.0256(4) Uani 1 1 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
Zr1 C1 2.431(5) . ?
Zr1 C20 2.446(5) . ?
Zr1 S4 2.511(2) . ?
Zr1 S1 2.526(2) . ?
Zr1 S6 2.690(2) . ?
Zr1 S2 2.722(2) . ?
Zr1 S3 2.741(2) . ?
Zr1 S5 2.810(2) . ?
Zr1 P2 3.112(2) . ?
Zr1 P1 3.120(2) . ?
Zr1 P4 3.136(2) . ?
Zr1 P3 3.144(2) . ?
C1 P2 1.740(5) . ?
C1 P1 1.748(5) . ?
C1 S1 1.753(5) . ?
C2 C7 1.381(7) . ?
C2 C3 1.390(7) . ?
C2 P1 1.804(5) . ?
C3 C4 1.396(7) . ?
C4 C5 1.366(8) . ?
C5 C6 1.374(8) . ?
C6 C7 1.371(7) . ?
C8 C9 1.383(7) . ?
C8 C13 1.410(7) . ?
C8 P1 1.819(5) . ?
C9 C10 1.376(7) . ?
C10 C11 1.388(7) . ?
C11 C12 1.387(7) . ?
C12 C13 1.393(7) . ?
C13 P2 1.807(6) . ?
C14 C19 1.362(7) . ?
C14 C15 1.414(7) . ?
C14 P2 1.798(5) . ?
C15 C16 1.375(7) . ?
C16 C17 1.396(7) . ?
C17 C18 1.382(7) . ?
C18 C19 1.410(7) . ?
C20 P3 1.740(5) . ?
C20 P4 1.742(5) . ?
C20 S4 1.771(5) . ?
C21 C26 1.377(7) . ?
C21 C22 1.397(7) . ?
C21 P3 1.809(5) . ?
C22 C23 1.393(7) . ?
C23 C24 1.378(8) . ?
C24 C25 1.390(8) . ?
C25 C26 1.385(8) . ?
C27 C28 1.383(7) . ?
C27 C32 1.408(7) . ?
C27 P3 1.818(5) . ?
C28 C29 1.392(7) . ?
C29 C30 1.371(7) . ?
C30 C31 1.381(7) . ?
C31 C32 1.389(7) . ?
C32 P4 1.813(5) . ?
C33 C34 1.379(7) . ?
C33 C38 1.392(7) . ?
C33 P4 1.790(5) . ?
C34 C35 1.384(7) . ?
C35 C36 1.398(8) . ?
C36 C37 1.370(8) . ?
C37 C38 1.376(7) . ?
P1 S2 1.9947(19) . ?
P2 S3 2.001(2) . ?
P3 S5 1.997(2) . ?
P4 S6 1.995(2) . ?

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 Zr1 C20 166.01(16) . . ?
C1 Zr1 S4 149.40(12) . . ?
C20 Zr1 S4 41.84(12) . . ?
C1 Zr1 S1 41.37(12) . . ?
C20 Zr1 S1 147.62(13) . . ?
S4 Zr1 S1 128.56(5) . . ?
C1 Zr1 S6 113.11(12) . . ?
C20 Zr1 S6 70.64(12) . . ?
S4 Zr1 S6 84.07(5) . . ?
S1 Zr1 S6 77.88(5) . . ?
C1 Zr1 S2 71.18(12) . . ?
C20 Zr1 S2 114.89(12) . . ?
S4 Zr1 S2 79.75(5) . . ?
S1 Zr1 S2 85.48(5) . . ?
S6 Zr1 S2 141.63(5) . . ?
C1 Zr1 S3 71.02(12) . . ?
C20 Zr1 S3 96.88(12) . . ?
S4 Zr1 S3 138.68(5) . . ?
S1 Zr1 S3 85.71(5) . . ?
S6 Zr1 S3 81.73(5) . . ?
S2 Zr1 S3 131.57(5) . . ?
C1 Zr1 S5 99.82(12) . . ?
C20 Zr1 S5 69.71(12) . . ?
S4 Zr1 S5 84.93(5) . . ?
S1 Zr1 S5 141.12(5) . . ?
S6 Zr1 S5 131.24(5) . . ?
S2 Zr1 S5 81.75(4) . . ?
S3 Zr1 S5 76.05(4) . . ?
C1 Zr1 P2 33.85(12) . . ?
C20 Zr1 P2 132.47(12) . . ?
S4 Zr1 P2 164.30(5) . . ?
S1 Zr1 P2 64.96(4) . . ?
S6 Zr1 P2 108.48(4) . . ?
S2 Zr1 P2 94.86(4) . . ?
S3 Zr1 P2 39.34(4) . . ?
S5 Zr1 P2 79.69(4) . . ?
C1 Zr1 P1 33.93(12) . . ?
C20 Zr1 P1 146.41(12) . . ?
S4 Zr1 P1 118.81(4) . . ?
S1 Zr1 P1 64.48(4) . . ?
S6 Zr1 P1 142.35(5) . . ?
S2 Zr1 P1 39.20(4) . . ?
S3 Zr1 P1 95.15(4) . . ?
S5 Zr1 P1 83.06(4) . . ?
P2 Zr1 P1 56.36(4) . . ?
C1 Zr1 P4 144.30(12) . . ?
C20 Zr1 P4 33.55(12) . . ?
S4 Zr1 P4 64.05(4) . . ?
S1 Zr1 P4 116.71(5) . . ?
S6 Zr1 P4 39.11(4) . . ?
S2 Zr1 P4 143.80(4) . . ?
S3 Zr1 P4 80.95(4) . . ?
S5 Zr1 P4 94.23(4) . . ?
P2 Zr1 P4 119.96(4) . . ?
P1 Zr1 P4 175.72(4) . . ?
C1 Zr1 P3 133.58(12) . . ?
C20 Zr1 P3 33.41(12) . . ?
S4 Zr1 P3 65.31(4) . . ?
S1 Zr1 P3 162.31(4) . . ?
S6 Zr1 P3 94.46(4) . . ?
S2 Zr1 P3 109.58(4) . . ?
S3 Zr1 P3 77.35(4) . . ?
S5 Zr1 P3 38.68(4) . . ?
P2 Zr1 P3 103.43(4) . . ?
P1 Zr1 P3 121.63(4) . . ?
P4 Zr1 P3 55.92(4) . . ?
P2 C1 P1 115.0(3) . . ?
P2 C1 S1 122.8(3) . . ?
P1 C1 S1 121.4(3) . . ?
P2 C1 Zr1 95.0(2) . . ?
P1 C1 Zr1 95.1(2) . . ?
S1 C1 Zr1 72.19(17) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 P1 119.5(4) . . ?
C3 C2 P1 121.2(4) . . ?
C2 C3 C4 118.9(5) . . ?
C5 C4 C3 120.9(6) . . ?
C4 C5 C6 119.9(6) . . ?
C7 C6 C5 119.9(6) . . ?
C6 C7 C2 121.1(6) . . ?
C9 C8 C13 120.6(5) . . ?
C9 C8 P1 124.6(4) . . ?
C13 C8 P1 114.8(4) . . ?
C10 C9 C8 119.6(5) . . ?
C9 C10 C11 120.3(5) . . ?
C12 C11 C10 120.8(5) . . ?
C11 C12 C13 119.4(5) . . ?
C12 C13 C8 119.2(5) . . ?
C12 C13 P2 125.6(4) . . ?
C8 C13 P2 115.2(4) . . ?
C19 C14 C15 119.6(5) . . ?
C19 C14 P2 124.0(4) . . ?
C15 C14 P2 116.2(4) . . ?
C16 C15 C14 119.9(6) . . ?
C15 C16 C17 120.4(6) . . ?
C18 C17 C16 119.8(6) . . ?
C17 C18 C19 119.5(6) . . ?
C14 C19 C18 120.7(6) . . ?
P3 C20 P4 115.5(3) . . ?
P3 C20 S4 123.8(3) . . ?
P4 C20 S4 120.0(3) . . ?
P3 C20 Zr1 95.9(2) . . ?
P4 C20 Zr1 95.5(2) . . ?
S4 C20 Zr1 71.07(18) . . ?
C26 C21 C22 119.0(5) . . ?
C26 C21 P3 119.0(4) . . ?
C22 C21 P3 121.9(4) . . ?
C23 C22 C21 119.8(5) . . ?
C24 C23 C22 120.7(6) . . ?
C23 C24 C25 119.5(6) . . ?
C26 C25 C24 119.7(6) . . ?
C21 C26 C25 121.3(6) . . ?
C28 C27 C32 119.6(5) . . ?
C28 C27 P3 124.8(4) . . ?
C32 C27 P3 115.7(4) . . ?
C27 C28 C29 119.7(5) . . ?
C30 C29 C28 120.7(5) . . ?
C29 C30 C31 120.2(5) . . ?
C30 C31 C32 120.1(5) . . ?
C31 C32 C27 119.7(5) . . ?
C31 C32 P4 125.9(4) . . ?
C27 C32 P4 114.4(4) . . ?
C34 C33 C38 119.7(5) . . ?
C34 C33 P4 120.6(4) . . ?
C38 C33 P4 119.4(4) . . ?
C33 C34 C35 120.0(5) . . ?
C34 C35 C36 120.3(6) . . ?
C37 C36 C35 118.9(6) . . ?
C36 C37 C38 121.4(5) . . ?
C37 C38 C33 119.8(5) . . ?
C1 P1 C2 116.7(3) . . ?
C1 P1 C8 97.3(2) . . ?
C2 P1 C8 106.7(2) . . ?
C1 P1 S2 106.79(18) . . ?
C2 P1 S2 113.08(18) . . ?
C8 P1 S2 115.61(18) . . ?
C1 P1 Zr1 50.92(17) . . ?
C2 P1 Zr1 151.90(18) . . ?
C8 P1 Zr1 100.36(17) . . ?
S2 P1 Zr1 59.57(5) . . ?
C1 P2 C14 116.4(2) . . ?
C1 P2 C13 97.6(2) . . ?
C14 P2 C13 109.9(3) . . ?
C1 P2 S3 107.18(18) . . ?
C14 P2 S3 107.56(19) . . ?
C13 P2 S3 118.34(18) . . ?
C1 P2 Zr1 51.10(17) . . ?
C14 P2 Zr1 147.53(19) . . ?
C13 P2 Zr1 101.97(17) . . ?
S3 P2 Zr1 60.27(5) . . ?
C20 P3 C21 117.0(2) . . ?
C20 P3 C27 96.8(2) . . ?
C21 P3 C27 106.3(2) . . ?
C20 P3 S5 107.54(18) . . ?
C21 P3 S5 110.65(19) . . ?
C27 P3 S5 118.38(18) . . ?
C20 P3 Zr1 50.69(17) . . ?
C21 P3 Zr1 152.58(16) . . ?
C27 P3 Zr1 99.97(18) . . ?
S5 P3 Zr1 61.59(6) . . ?
C20 P4 C33 116.4(2) . . ?
C20 P4 C32 97.6(2) . . ?
C33 P4 C32 109.3(2) . . ?
C20 P4 S6 105.37(19) . . ?
C33 P4 S6 110.71(19) . . ?
C32 P4 S6 117.13(18) . . ?
C20 P4 Zr1 50.91(18) . . ?
C33 P4 Zr1 148.43(17) . . ?
C32 P4 Zr1 101.55(18) . . ?
S6 P4 Zr1 58.28(6) . . ?
C1 S1 Zr1 66.44(17) . . ?
P1 S2 Zr1 81.24(6) . . ?
P2 S3 Zr1 80.39(6) . . ?
C20 S4 Zr1 67.09(17) . . ?
P3 S5 Zr1 79.73(6) . . ?
P4 S6 Zr1 82.61(7) . . ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_scw774
_database_code_depnum_ccdc_archive 'CCDC 1056396'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H41 Hf N P4 S5, C7 H8'
_chemical_formula_sum            'C53 H49 Hf N P4 S5'
_chemical_formula_weight         1162.60

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2767(4)
_cell_length_b                   14.8249(6)
_cell_length_c                   16.7593(7)
_cell_angle_alpha                82.255(3)
_cell_angle_beta                 85.970(2)
_cell_angle_gamma                86.652(2)
_cell_volume                     2520.66(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    4424
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.441
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5815
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'sadabs (Bruker AXS.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55479
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.744
_diffrn_reflns_theta_max         30.180
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             14359
_reflns_number_gt                9670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
The following restraints were used in the refinement:
FLAT C47 > C53 
FLAT C47A > C53A 
rigu C27 > C32A C39 > C44A C47 > C53A 
SIMU 0.02 C47 > C53A 
SIMU 0.02 C27 > C32A C39 > C44A 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.8100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14359
_refine_ls_number_parameters     705
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.87136(2) 0.83877(2) 0.74597(2) 0.01816(7) Uani 1 1 d . . . . .
C1 C 0.8405(5) 0.9893(3) 0.7282(3) 0.0201(11) Uani 1 1 d . . . . .
C2 C 0.8055(5) 0.6865(3) 0.7925(3) 0.0211(12) Uani 1 1 d . . . . .
C3 C 0.5699(5) 1.0366(4) 0.7771(3) 0.0230(12) Uani 1 1 d . . . . .
C4 C 0.6016(6) 1.1020(4) 0.8228(4) 0.0382(16) Uani 1 1 d . . . . .
H4 H 0.6829 1.1300 0.8118 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5162(7) 1.1271(5) 0.8845(4) 0.0462(18) Uani 1 1 d . . . . .
H5 H 0.5383 1.1726 0.9153 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3992(7) 1.0859(5) 0.9009(4) 0.0453(18) Uani 1 1 d . . . . .
H6 H 0.3416 1.1018 0.9442 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3648(7) 1.0217(5) 0.8550(4) 0.0420(17) Uani 1 1 d . . . . .
H7 H 0.2828 0.9945 0.8659 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4487(6) 0.9970(4) 0.7935(4) 0.0333(14) Uani 1 1 d . . . . .
H8 H 0.4246 0.9529 0.7619 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6534(5) 1.0808(4) 0.6095(3) 0.0255(13) Uani 1 1 d . . . . .
C10 C 0.6402(6) 1.0508(4) 0.5360(4) 0.0328(15) Uani 1 1 d . . . . .
H10 H 0.6509 0.9875 0.5315 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6115(6) 1.1122(5) 0.4686(4) 0.0388(16) Uani 1 1 d . . . . .
H11 H 0.6025 1.0908 0.4184 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5961(6) 1.2036(5) 0.4744(4) 0.0443(18) Uani 1 1 d . . . . .
H12 H 0.5750 1.2456 0.4286 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6112(7) 1.2341(5) 0.5464(5) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.6027 1.2976 0.5501 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6388(7) 1.1730(4) 0.6148(4) 0.0413(17) Uani 1 1 d . . . . .
H14 H 0.6476 1.1948 0.6648 0.050 Uiso 1 1 calc R U . . .
C15 C 1.0690(6) 1.1019(4) 0.6759(3) 0.0261(13) Uani 1 1 d . . . . .
C16 C 1.0086(7) 1.1850(4) 0.6477(4) 0.0361(15) Uani 1 1 d . . . . .
H16 H 0.9202 1.1991 0.6641 0.043 Uiso 1 1 calc R U . . .
C17 C 1.0806(8) 1.2486(4) 0.5943(4) 0.050(2) Uani 1 1 d . . . . .
H17 H 1.0407 1.3061 0.5751 0.060 Uiso 1 1 calc R U . . .
C18 C 1.2090(9) 1.2277(6) 0.5698(4) 0.060(2) Uani 1 1 d . . . . .
H18 H 1.2566 1.2710 0.5341 0.072 Uiso 1 1 calc R U . . .
C19 C 1.2676(7) 1.1454(6) 0.5964(4) 0.054(2) Uani 1 1 d . . . . .
H19 H 1.3556 1.1314 0.5792 0.065 Uiso 1 1 calc R U . . .
C20 C 1.1981(6) 1.0816(4) 0.6492(4) 0.0332(14) Uani 1 1 d . . . . .
H20 H 1.2389 1.0240 0.6671 0.040 Uiso 1 1 calc R U . . .
C21 C 0.9773(5) 1.0819(4) 0.8413(3) 0.0223(12) Uani 1 1 d . . . . .
C22 C 1.0659(6) 1.1460(4) 0.8501(4) 0.0370(15) Uani 1 1 d . . . . .
H22 H 1.1273 1.1649 0.8068 0.044 Uiso 1 1 calc R U . . .
C23 C 1.0654(7) 1.1828(5) 0.9215(4) 0.0454(18) Uani 1 1 d . . . . .
H23 H 1.1272 1.2264 0.9272 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9772(7) 1.1572(4) 0.9842(4) 0.0390(16) Uani 1 1 d . . . . .
H24 H 0.9786 1.1826 1.0332 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8861(7) 1.0944(4) 0.9765(4) 0.0403(17) Uani 1 1 d . . . . .
H25 H 0.8233 1.0773 1.0194 0.048 Uiso 1 1 calc R U . . .
C26 C 0.8876(6) 1.0566(4) 0.9049(3) 0.0318(14) Uani 1 1 d . . . . .
H26 H 0.8261 1.0127 0.8994 0.038 Uiso 1 1 calc R U . . .
C27 C 0.7313(15) 0.6323(11) 0.9641(9) 0.031(3) Uani 0.529(7) 1 d . U P A 1
C28 C 0.8539(12) 0.6286(8) 0.9952(8) 0.027(2) Uani 0.529(7) 1 d . U P A 1
H28 H 0.9160 0.6715 0.9728 0.032 Uiso 0.529(7) 1 calc R U P A 1
C29 C 0.8860(13) 0.5628(8) 1.0587(8) 0.035(3) Uani 0.529(7) 1 d . U P A 1
H29 H 0.9695 0.5606 1.0801 0.042 Uiso 0.529(7) 1 calc R U P A 1
C30 C 0.7939(13) 0.5000(8) 1.0908(8) 0.039(3) Uani 0.529(7) 1 d . U P A 1
H30 H 0.8146 0.4542 1.1340 0.047 Uiso 0.529(7) 1 calc R U P A 1
C31 C 0.6750(13) 0.5047(9) 1.0601(8) 0.048(3) Uani 0.529(7) 1 d . U P A 1
H31 H 0.6123 0.4626 1.0833 0.057 Uiso 0.529(7) 1 calc R U P A 1
C32 C 0.6415(13) 0.5692(8) 0.9954(7) 0.035(2) Uani 0.529(7) 1 d . U P A 1
H32 H 0.5587 0.5698 0.9734 0.042 Uiso 0.529(7) 1 calc R U P A 1
C27A C 0.7046(11) 0.6437(7) 0.9714(5) 0.029(3) Uani 0.471(7) 1 d G U P A 2
C28A C 0.8223(10) 0.5992(8) 0.9928(6) 0.042(3) Uani 0.471(7) 1 d G U P A 2
H28A H 0.8989 0.6085 0.9582 0.050 Uiso 0.471(7) 1 calc R U P A 2
C29A C 0.8279(9) 0.5411(7) 1.0650(7) 0.044(3) Uani 0.471(7) 1 d G U P A 2
H29A H 0.9084 0.5107 1.0797 0.052 Uiso 0.471(7) 1 calc R U P A 2
C30A C 0.7159(11) 0.5276(6) 1.1157(5) 0.046(3) Uani 0.471(7) 1 d G U P A 2
H30A H 0.7198 0.4879 1.1651 0.055 Uiso 0.471(7) 1 calc R U P A 2
C31A C 0.5982(9) 0.5721(7) 1.0943(5) 0.044(3) Uani 0.471(7) 1 d G U P A 2
H31A H 0.5216 0.5628 1.1289 0.053 Uiso 0.471(7) 1 calc R U P A 2
C32A C 0.5926(9) 0.6302(7) 1.0221(6) 0.040(3) Uani 0.471(7) 1 d G U P A 2
H32A H 0.5121 0.6606 1.0074 0.047 Uiso 0.471(7) 1 calc R U P A 2
C33 C 0.5487(5) 0.7011(4) 0.8363(3) 0.0255(13) Uani 1 1 d . . . . .
C34 C 0.4271(6) 0.7372(4) 0.8636(4) 0.0346(15) Uani 1 1 d . . . . .
H34 H 0.4205 0.7719 0.9075 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3177(6) 0.7217(4) 0.8259(5) 0.0432(19) Uani 1 1 d . . . . .
H35 H 0.2345 0.7443 0.8450 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3275(6) 0.6738(4) 0.7610(4) 0.0389(17) Uani 1 1 d . . . . .
H36 H 0.2509 0.6643 0.7352 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4471(6) 0.6390(4) 0.7325(4) 0.0324(15) Uani 1 1 d . . . . .
H37 H 0.4526 0.6063 0.6872 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5592(6) 0.6522(4) 0.7704(4) 0.0277(13) Uani 1 1 d . . . . .
C39 C 0.7429(15) 0.4996(8) 0.7739(9) 0.027(2) Uani 0.562(5) 1 d . U P B 1
C40 C 0.8162(11) 0.4731(7) 0.8401(7) 0.036(2) Uani 0.562(5) 1 d . U P B 1
H40 H 0.8592 0.5175 0.8630 0.043 Uiso 0.562(5) 1 calc R U P B 1
C41 C 0.8274(13) 0.3825(7) 0.8730(8) 0.043(3) Uani 0.562(5) 1 d . U P B 1
H41 H 0.8760 0.3655 0.9193 0.052 Uiso 0.562(5) 1 calc R U P B 1
C42 C 0.7696(16) 0.3174(9) 0.8398(10) 0.047(3) Uani 0.562(5) 1 d . U P B 1
H42 H 0.7766 0.2555 0.8635 0.056 Uiso 0.562(5) 1 calc R U P B 1
C43 C 0.7016(15) 0.3415(8) 0.7724(9) 0.061(3) Uani 0.562(5) 1 d . U P B 1
H43 H 0.6618 0.2959 0.7492 0.074 Uiso 0.562(5) 1 calc R U P B 1
C44 C 0.6896(13) 0.4337(8) 0.7366(8) 0.053(3) Uani 0.562(5) 1 d . U P B 1
H44 H 0.6460 0.4498 0.6881 0.063 Uiso 0.562(5) 1 calc R U P B 1
C39A C 0.7483(12) 0.4985(5) 0.7851(6) 0.026(3) Uani 0.438(5) 1 d G U P B 2
C40A C 0.6826(10) 0.4671(6) 0.8580(6) 0.028(3) Uani 0.438(5) 1 d G U P B 2
H40A H 0.6214 0.5065 0.8832 0.033 Uiso 0.438(5) 1 calc R U P B 2
C41A C 0.7064(10) 0.3781(6) 0.8938(5) 0.039(3) Uani 0.438(5) 1 d G U P B 2
H41A H 0.6615 0.3567 0.9437 0.047 Uiso 0.438(5) 1 calc R U P B 2
C42A C 0.7959(11) 0.3204(5) 0.8569(6) 0.043(4) Uani 0.438(5) 1 d G U P B 2
H42A H 0.8122 0.2596 0.8814 0.052 Uiso 0.438(5) 1 calc R U P B 2
C43A C 0.8617(10) 0.3518(6) 0.7840(6) 0.053(3) Uani 0.438(5) 1 d G U P B 2
H43A H 0.9229 0.3124 0.7587 0.064 Uiso 0.438(5) 1 calc R U P B 2
C44A C 0.8379(12) 0.4408(7) 0.7481(6) 0.044(3) Uani 0.438(5) 1 d G U P B 2
H44A H 0.8828 0.4623 0.6983 0.052 Uiso 0.438(5) 1 calc R U P B 2
C45 C 1.0738(6) 0.7608(4) 0.6056(4) 0.0322(14) Uani 1 1 d . . . . .
H45A H 1.0936 0.7549 0.5484 0.048 Uiso 1 1 calc R U . . .
H45B H 1.0637 0.7002 0.6363 0.048 Uiso 1 1 calc R U . . .
H45C H 1.1454 0.7902 0.6260 0.048 Uiso 1 1 calc R U . . .
C46 C 0.9645(6) 0.9045(4) 0.5589(3) 0.0302(14) Uani 1 1 d . . . . .
H46A H 1.0313 0.9399 0.5775 0.045 Uiso 1 1 calc R U . . .
H46B H 0.8810 0.9400 0.5582 0.045 Uiso 1 1 calc R U . . .
H46C H 0.9907 0.8905 0.5044 0.045 Uiso 1 1 calc R U . . .
C47 C 0.377(3) 0.3498(15) 0.7672(14) 0.139(9) Uani 0.457(14) 1 d D U P C 1
H47A H 0.4698 0.3327 0.7571 0.209 Uiso 0.457(14) 1 calc R U P C 1
H47B H 0.3657 0.3805 0.8156 0.209 Uiso 0.457(14) 1 calc R U P C 1
H47C H 0.3266 0.2949 0.7752 0.209 Uiso 0.457(14) 1 calc R U P C 1
C48 C 0.3326(18) 0.4099(9) 0.6996(9) 0.095(4) Uani 0.457(14) 1 d G U P C 1
C49 C 0.2036(17) 0.4438(11) 0.6995(9) 0.089(4) Uani 0.457(14) 1 d DG U P C 1
H49 H 0.1447 0.4274 0.7447 0.107 Uiso 0.457(14) 1 calc R U P C 1
C50 C 0.1607(17) 0.5016(11) 0.6332(11) 0.092(4) Uani 0.457(14) 1 d G U P C 1
H50 H 0.0725 0.5248 0.6331 0.111 Uiso 0.457(14) 1 calc R U P C 1
C51 C 0.247(2) 0.5256(10) 0.5670(10) 0.098(5) Uani 0.457(14) 1 d G U P C 1
H51 H 0.2174 0.5652 0.5217 0.117 Uiso 0.457(14) 1 calc R U P C 1
C52 C 0.376(2) 0.4917(11) 0.5671(9) 0.104(5) Uani 0.457(14) 1 d G U P C 1
H52 H 0.4346 0.5081 0.5218 0.125 Uiso 0.457(14) 1 calc R U P C 1
C53 C 0.4187(16) 0.4339(10) 0.6334(11) 0.101(5) Uani 0.457(14) 1 d DG U P C 1
H53 H 0.5068 0.4107 0.6334 0.121 Uiso 0.457(14) 1 calc R U P C 1
C47A C 0.342(2) 0.3163(12) 0.7436(11) 0.122(7) Uani 0.543(14) 1 d D U P C 2
H47D H 0.2830 0.2995 0.7913 0.182 Uiso 0.543(14) 1 calc R U P C 2
H47E H 0.3640 0.2626 0.7162 0.182 Uiso 0.543(14) 1 calc R U P C 2
H47F H 0.4216 0.3394 0.7603 0.182 Uiso 0.543(14) 1 calc R U P C 2
C48A C 0.2784(14) 0.3855(8) 0.6898(7) 0.088(4) Uani 0.543(14) 1 d G U P C 2
C49A C 0.3437(13) 0.4200(8) 0.6177(9) 0.094(4) Uani 0.543(14) 1 d DG U P C 2
H49A H 0.4316 0.4001 0.6058 0.112 Uiso 0.543(14) 1 calc R U P C 2
C50A C 0.2805(17) 0.4837(8) 0.5631(7) 0.099(4) Uani 0.543(14) 1 d G U P C 2
H50A H 0.3251 0.5073 0.5138 0.119 Uiso 0.543(14) 1 calc R U P C 2
C51A C 0.1518(17) 0.5128(8) 0.5805(8) 0.095(4) Uani 0.543(14) 1 d G U P C 2
H51A H 0.1086 0.5563 0.5431 0.114 Uiso 0.543(14) 1 calc R U P C 2
C52A C 0.0865(13) 0.4783(9) 0.6526(9) 0.093(4) Uani 0.543(14) 1 d G U P C 2
H52A H -0.0014 0.4982 0.6645 0.112 Uiso 0.543(14) 1 calc R U P C 2
C53A C 0.1497(14) 0.4146(9) 0.7072(7) 0.084(4) Uani 0.543(14) 1 d DG U P C 2
H53A H 0.1051 0.3910 0.7565 0.101 Uiso 0.543(14) 1 calc R U P C 2
N1 N 0.9499(4) 0.8175(3) 0.6150(3) 0.0224(10) Uani 1 1 d . . . . .
H1 H 0.8901 0.7936 0.5936 0.034 Uiso 1 1 d R U . . .
P1 P 0.68639(14) 1.00078(9) 0.69944(8) 0.0199(3) Uani 1 1 d . . . . .
P2 P 0.98152(14) 1.02464(9) 0.75129(8) 0.0197(3) Uani 1 1 d . . . . .
P3 P 0.70462(14) 0.71536(9) 0.87573(9) 0.0219(3) Uani 1 1 d . . . . .
P4 P 0.72408(15) 0.61799(10) 0.73628(9) 0.0248(3) Uani 1 1 d . . . . .
S1 S 0.64826(14) 0.87265(9) 0.67894(9) 0.0227(3) Uani 1 1 d . . . . .
S2 S 1.09056(14) 0.90516(9) 0.77306(9) 0.0243(3) Uani 1 1 d . . . . .
S3 S 0.74386(14) 0.84173(9) 0.89127(9) 0.0251(3) Uani 1 1 d . . . . .
S4 S 0.75713(19) 0.63245(11) 0.61905(10) 0.0413(4) Uani 1 1 d . . . . .
S5 S 0.97756(13) 0.68793(9) 0.80021(9) 0.0242(3) Uani 1 1 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
Hf1 C1 2.218(5) . ?
Hf1 N1 2.341(4) . ?
Hf1 C2 2.407(5) . ?
Hf1 S5 2.5149(13) . ?
Hf1 S2 2.6024(14) . ?
Hf1 S1 2.6165(14) . ?
Hf1 S3 2.6875(14) . ?
Hf1 P1 3.0266(14) . ?
Hf1 P2 3.0540(14) . ?
Hf1 P3 3.1278(14) . ?
C1 P2 1.657(5) . ?
C1 P1 1.680(5) . ?
C2 P4 1.757(6) . ?
C2 P3 1.764(5) . ?
C2 S5 1.783(5) . ?
C3 C4 1.380(8) . ?
C3 C8 1.401(8) . ?
C3 P1 1.818(6) . ?
C4 C5 1.384(8) . ?
C5 C6 1.374(9) . ?
C6 C7 1.377(9) . ?
C7 C8 1.371(8) . ?
C9 C14 1.381(8) . ?
C9 C10 1.383(8) . ?
C9 P1 1.826(5) . ?
C10 C11 1.389(8) . ?
C11 C12 1.372(9) . ?
C12 C13 1.366(10) . ?
C13 C14 1.396(9) . ?
C15 C16 1.386(8) . ?
C15 C20 1.399(8) . ?
C15 P2 1.814(6) . ?
C16 C17 1.414(9) . ?
C17 C18 1.383(11) . ?
C18 C19 1.362(11) . ?
C19 C20 1.396(8) . ?
C21 C22 1.383(8) . ?
C21 C26 1.386(8) . ?
C21 P2 1.824(5) . ?
C22 C23 1.380(8) . ?
C23 C24 1.367(9) . ?
C24 C25 1.383(9) . ?
C25 C26 1.389(8) . ?
C27 C32 1.379(17) . ?
C27 C28 1.392(18) . ?
C27 P3 1.820(13) . ?
C28 C29 1.387(15) . ?
C29 C30 1.395(16) . ?
C30 C31 1.354(17) . ?
C31 C32 1.393(16) . ?
C27A C28A 1.3900 . ?
C27A C32A 1.3900 . ?
C27A P3 1.799(7) . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C31A C32A 1.3900 . ?
C33 C38 1.395(8) . ?
C33 C34 1.401(8) . ?
C33 P3 1.810(6) . ?
C34 C35 1.373(9) . ?
C35 C36 1.372(9) . ?
C36 C37 1.384(9) . ?
C37 C38 1.390(8) . ?
C38 P4 1.815(6) . ?
C39 C40 1.385(19) . ?
C39 C44 1.386(19) . ?
C39 P4 1.787(12) . ?
C40 C41 1.384(14) . ?
C41 C42 1.359(19) . ?
C42 C43 1.37(2) . ?
C43 C44 1.419(16) . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C39A P4 1.859(7) . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C45 N1 1.494(7) . ?
C46 N1 1.499(6) . ?
C47 C48 1.429(14) . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C47A C48A 1.430(13) . ?
C48A C49A 1.3900 . ?
C48A C53A 1.3900 . ?
C49A C50A 1.3900 . ?
C50A C51A 1.3900 . ?
C51A C52A 1.3900 . ?
C52A C53A 1.3900 . ?
P1 S1 2.0400(19) . ?
P2 S2 2.0440(19) . ?
P3 S3 1.994(2) . ?
P4 S4 1.955(2) . ?

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 Hf1 N1 99.01(17) . . ?
C1 Hf1 C2 153.55(19) . . ?
N1 Hf1 C2 98.73(17) . . ?
C1 Hf1 S5 156.18(14) . . ?
N1 Hf1 S5 90.27(11) . . ?
C2 Hf1 S5 42.42(13) . . ?
C1 Hf1 S2 73.27(14) . . ?
N1 Hf1 S2 91.09(12) . . ?
C2 Hf1 S2 125.77(13) . . ?
S5 Hf1 S2 84.73(4) . . ?
C1 Hf1 S1 74.11(14) . . ?
N1 Hf1 S1 83.33(11) . . ?
C2 Hf1 S1 88.67(13) . . ?
S5 Hf1 S1 129.07(4) . . ?
S2 Hf1 S1 145.56(4) . . ?
C1 Hf1 S3 86.90(14) . . ?
N1 Hf1 S3 168.66(12) . . ?
C2 Hf1 S3 72.62(13) . . ?
S5 Hf1 S3 88.02(5) . . ?
S2 Hf1 S3 99.90(5) . . ?
S1 Hf1 S3 89.06(5) . . ?
C1 Hf1 P1 33.02(14) . . ?
N1 Hf1 P1 96.98(11) . . ?
C2 Hf1 P1 124.89(13) . . ?
S5 Hf1 P1 166.62(4) . . ?
S2 Hf1 P1 106.27(4) . . ?
S1 Hf1 P1 41.59(4) . . ?
S3 Hf1 P1 82.66(4) . . ?
C1 Hf1 P2 31.92(14) . . ?
N1 Hf1 P2 98.30(11) . . ?
C2 Hf1 P2 158.86(13) . . ?
S5 Hf1 P2 125.20(4) . . ?
S2 Hf1 P2 41.41(4) . . ?
S1 Hf1 P2 105.70(4) . . ?
S3 Hf1 P2 91.83(4) . . ?
P1 Hf1 P2 64.94(4) . . ?
C1 Hf1 P3 121.83(14) . . ?
N1 Hf1 P3 130.95(11) . . ?
C2 Hf1 P3 34.12(13) . . ?
S5 Hf1 P3 63.72(4) . . ?
S2 Hf1 P3 123.95(4) . . ?
S1 Hf1 P3 83.19(4) . . ?
S3 Hf1 P3 39.19(4) . . ?
P1 Hf1 P3 103.25(4) . . ?
P2 Hf1 P3 130.75(4) . . ?
P2 C1 P1 156.0(3) . . ?
P2 C1 Hf1 103.0(2) . . ?
P1 C1 Hf1 101.0(2) . . ?
P4 C2 P3 110.8(3) . . ?
P4 C2 S5 126.8(3) . . ?
P3 C2 S5 116.9(3) . . ?
P4 C2 Hf1 125.5(3) . . ?
P3 C2 Hf1 95.9(2) . . ?
S5 C2 Hf1 72.03(18) . . ?
C4 C3 C8 118.8(6) . . ?
C4 C3 P1 120.0(5) . . ?
C8 C3 P1 121.2(4) . . ?
C3 C4 C5 120.6(6) . . ?
C6 C5 C4 119.7(6) . . ?
C5 C6 C7 120.5(6) . . ?
C8 C7 C6 120.0(6) . . ?
C7 C8 C3 120.4(6) . . ?
C14 C9 C10 118.9(5) . . ?
C14 C9 P1 119.7(5) . . ?
C10 C9 P1 121.3(4) . . ?
C9 C10 C11 120.7(6) . . ?
C12 C11 C10 120.1(6) . . ?
C13 C12 C11 119.7(6) . . ?
C12 C13 C14 120.8(6) . . ?
C9 C14 C13 119.8(6) . . ?
C16 C15 C20 119.6(6) . . ?
C16 C15 P2 118.9(5) . . ?
C20 C15 P2 121.4(4) . . ?
C15 C16 C17 119.0(7) . . ?
C18 C17 C16 120.5(7) . . ?
C19 C18 C17 120.5(7) . . ?
C18 C19 C20 119.9(7) . . ?
C19 C20 C15 120.5(6) . . ?
C22 C21 C26 118.7(5) . . ?
C22 C21 P2 122.1(4) . . ?
C26 C21 P2 119.1(4) . . ?
C23 C22 C21 120.2(6) . . ?
C24 C23 C22 120.8(7) . . ?
C23 C24 C25 120.2(6) . . ?
C24 C25 C26 119.0(6) . . ?
C21 C26 C25 121.1(6) . . ?
C32 C27 C28 120.0(12) . . ?
C32 C27 P3 123.0(11) . . ?
C28 C27 P3 116.7(10) . . ?
C29 C28 C27 120.5(12) . . ?
C28 C29 C30 119.1(12) . . ?
C31 C30 C29 119.7(12) . . ?
C30 C31 C32 122.1(12) . . ?
C27 C32 C31 118.5(12) . . ?
C28A C27A C32A 120.0 . . ?
C28A C27A P3 117.2(6) . . ?
C32A C27A P3 122.7(6) . . ?
C29A C28A C27A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C31A C32A C27A 120.0 . . ?
C38 C33 C34 120.6(6) . . ?
C38 C33 P3 113.1(4) . . ?
C34 C33 P3 126.2(5) . . ?
C35 C34 C33 119.1(6) . . ?
C36 C35 C34 120.6(6) . . ?
C35 C36 C37 121.0(6) . . ?
C36 C37 C38 119.6(6) . . ?
C37 C38 C33 119.1(6) . . ?
C37 C38 P4 124.9(5) . . ?
C33 C38 P4 115.8(4) . . ?
C40 C39 C44 119.4(11) . . ?
C40 C39 P4 119.1(11) . . ?
C44 C39 P4 121.5(12) . . ?
C41 C40 C39 120.5(12) . . ?
C42 C41 C40 120.8(13) . . ?
C41 C42 C43 119.7(12) . . ?
C42 C43 C44 121.0(12) . . ?
C39 C44 C43 118.4(13) . . ?
C40A C39A C44A 120.0 . . ?
C40A C39A P4 121.7(5) . . ?
C44A C39A P4 118.3(5) . . ?
C39A C40A C41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C43A C44A C39A 120.0 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C47 120.3(4) . . ?
C53 C48 C47 119.7(4) . . ?
C50 C49 C48 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C48 120.0 . . ?
C49A C48A C53A 120.0 . . ?
C49A C48A C47A 119.6(4) . . ?
C53A C48A C47A 120.3(4) . . ?
C48A C49A C50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C52A C53A C48A 120.0 . . ?
C45 N1 C46 107.3(4) . . ?
C45 N1 Hf1 117.7(3) . . ?
C46 N1 Hf1 113.8(3) . . ?
C1 P1 C3 112.9(3) . . ?
C1 P1 C9 117.6(3) . . ?
C3 P1 C9 104.4(2) . . ?
C1 P1 S1 103.53(18) . . ?
C3 P1 S1 109.38(19) . . ?
C9 P1 S1 108.9(2) . . ?
C1 P1 Hf1 46.02(17) . . ?
C3 P1 Hf1 117.81(17) . . ?
C9 P1 Hf1 137.81(19) . . ?
S1 P1 Hf1 58.37(5) . . ?
C1 P2 C15 117.9(3) . . ?
C1 P2 C21 116.3(3) . . ?
C15 P2 C21 103.0(3) . . ?
C1 P2 S2 102.33(19) . . ?
C15 P2 S2 109.2(2) . . ?
C21 P2 S2 107.83(18) . . ?
C1 P2 Hf1 45.05(17) . . ?
C15 P2 Hf1 132.37(19) . . ?
C21 P2 Hf1 124.59(18) . . ?
S2 P2 Hf1 57.37(5) . . ?
C2 P3 C27A 120.7(4) . . ?
C2 P3 C33 97.8(3) . . ?
C27A P3 C33 105.4(4) . . ?
C2 P3 C27 110.2(5) . . ?
C33 P3 C27 110.6(5) . . ?
C2 P3 S3 107.06(19) . . ?
C27A P3 S3 109.3(4) . . ?
C33 P3 S3 116.61(19) . . ?
C27 P3 S3 113.3(6) . . ?
C2 P3 Hf1 49.93(17) . . ?
C27A P3 Hf1 145.5(4) . . ?
C33 P3 Hf1 108.78(18) . . ?
C27 P3 Hf1 138.1(5) . . ?
S3 P3 Hf1 58.40(5) . . ?
C2 P4 C39 112.2(6) . . ?
C2 P4 C38 96.8(3) . . ?
C39 P4 C38 105.0(5) . . ?
C2 P4 C39A 106.7(5) . . ?
C38 P4 C39A 104.4(4) . . ?
C2 P4 S4 118.75(19) . . ?
C39 P4 S4 108.5(5) . . ?
C38 P4 S4 114.5(2) . . ?
C39A P4 S4 113.6(3) . . ?
P1 S1 Hf1 80.04(6) . . ?
P2 S2 Hf1 81.22(6) . . ?
P3 S3 Hf1 82.42(6) . . ?
C2 S5 Hf1 65.55(16) . . ?

_refine_diff_density_max         1.856
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.189

####################################################################### 
# 
# 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_scw781s
_database_code_depnum_ccdc_archive 'CCDC 1056397'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H41 N P4 S5 Zr, C7 H8'
_chemical_formula_sum            'C53 H49 N P4 S5 Zr'
_chemical_formula_weight         1075.33

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2451(2)
_cell_length_b                   14.8428(3)
_cell_length_c                   16.7675(3)
_cell_angle_alpha                82.3140(10)
_cell_angle_beta                 86.1890(10)
_cell_angle_gamma                86.6900(10)
_cell_volume                     2518.19(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      35.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.590
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52967
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.773
_diffrn_reflns_theta_max         36.480
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             23545
_reflns_number_gt                17741
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+0.7057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23545
_refine_ls_number_parameters     759
_refine_ls_number_restraints     1174
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.87154(2) 0.33817(2) 0.24553(2) 0.01211(3) Uani 1 1 d . . . . .
C1 C 0.84001(14) 0.48887(10) 0.22832(8) 0.0147(2) Uani 1 1 d . . . . .
C2 C 0.56908(15) 0.53579(11) 0.27656(9) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.60290(18) 0.60217(13) 0.32218(12) 0.0276(4) Uani 1 1 d . . . . .
H3 H 0.6842 0.6303 0.3108 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5175(2) 0.62704(17) 0.38426(14) 0.0390(5) Uani 1 1 d . . . . .
H4 H 0.5406 0.6722 0.4152 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3991(2) 0.58650(19) 0.40118(13) 0.0405(5) Uani 1 1 d . . . . .
H5 H 0.3418 0.6026 0.4445 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3643(2) 0.52217(17) 0.35475(12) 0.0374(5) Uani 1 1 d . . . . .
H6 H 0.2815 0.4959 0.3651 0.045 Uiso 1 1 calc R U . . .
C7 C 0.44903(17) 0.49584(13) 0.29341(10) 0.0256(3) Uani 1 1 d . . . . .
H7 H 0.4253 0.4505 0.2628 0.031 Uiso 1 1 calc R U . . .
C8 C 0.65310(15) 0.58026(11) 0.10976(9) 0.0187(3) Uani 1 1 d . . . . .
C9 C 0.6380(2) 0.67263(13) 0.11465(12) 0.0358(5) Uani 1 1 d . . . . .
H9 H 0.6472 0.6945 0.1646 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6093(3) 0.73374(15) 0.04673(14) 0.0446(6) Uani 1 1 d . . . . .
H10 H 0.5994 0.7971 0.0505 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5952(2) 0.70256(16) -0.02617(12) 0.0371(5) Uani 1 1 d . . . . .
H11 H 0.5737 0.7441 -0.0721 0.045 Uiso 1 1 calc R U . . .
C12 C 0.61251(19) 0.61159(15) -0.03161(11) 0.0328(4) Uani 1 1 d . . . . .
H12 H 0.6046 0.5901 -0.0819 0.039 Uiso 1 1 calc R U . . .
C13 C 0.64149(17) 0.55002(13) 0.03572(10) 0.0244(3) Uani 1 1 d . . . . .
H13 H 0.6534 0.4869 0.0311 0.029 Uiso 1 1 calc R U . . .
C14 C 0.97849(15) 0.58085(11) 0.34120(9) 0.0180(3) Uani 1 1 d . . . . .
C15 C 0.8879(2) 0.55544(12) 0.40477(10) 0.0257(3) Uani 1 1 d . . . . .
H15 H 0.8260 0.5116 0.3996 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8881(2) 0.59436(14) 0.47586(10) 0.0327(4) Uani 1 1 d . . . . .
H16 H 0.8254 0.5773 0.5188 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9775(2) 0.65686(16) 0.48471(11) 0.0334(4) Uani 1 1 d . . . . .
H17 H 0.9777 0.6824 0.5337 0.040 Uiso 1 1 calc R U . . .
C18 C 1.0676(2) 0.68258(18) 0.42177(13) 0.0393(5) Uani 1 1 d . . . . .
H18 H 1.1293 0.7263 0.4275 0.047 Uiso 1 1 calc R U . . .
C19 C 1.06821(18) 0.64474(15) 0.35009(11) 0.0299(4) Uani 1 1 d . . . . .
H19 H 1.1303 0.6627 0.3071 0.036 Uiso 1 1 calc R U . . .
C20 C 1.06840(16) 0.60143(11) 0.17595(9) 0.0193(3) Uani 1 1 d . . . . .
C21 C 1.19740(19) 0.58174(15) 0.14966(11) 0.0304(4) Uani 1 1 d . . . . .
H21 H 1.2397 0.5248 0.1681 0.036 Uiso 1 1 calc R U . . .
C22 C 1.2639(3) 0.6454(2) 0.09652(14) 0.0476(6) Uani 1 1 d . . . . .
H22 H 1.3516 0.6316 0.0781 0.057 Uiso 1 1 calc R U . . .
C23 C 1.2043(3) 0.7281(2) 0.07037(15) 0.0537(7) Uani 1 1 d . . . . .
H23 H 1.2518 0.7719 0.0352 0.064 Uiso 1 1 calc R U . . .
C24 C 1.0762(3) 0.74831(15) 0.09471(14) 0.0444(6) Uani 1 1 d . . . . .
H24 H 1.0350 0.8054 0.0756 0.053 Uiso 1 1 calc R U . . .
C25 C 1.0067(2) 0.68446(13) 0.14770(11) 0.0292(4) Uani 1 1 d . . . . .
H25 H 0.9180 0.6978 0.1642 0.035 Uiso 1 1 calc R U . . .
C26 C 0.80651(14) 0.18600(10) 0.29426(9) 0.0161(3) Uani 1 1 d . . . . .
C27 C 0.7023(7) 0.1451(5) 0.4731(4) 0.0212(11) Uani 0.483(2) 1 d D U P A 1
C28 C 0.5904(5) 0.1297(3) 0.5234(2) 0.0355(9) Uani 0.483(2) 1 d . U P A 1
H28 H 0.5091 0.1594 0.5090 0.043 Uiso 0.483(2) 1 calc R U P A 1
C29 C 0.5978(6) 0.0706(4) 0.5947(3) 0.0476(12) Uani 0.483(2) 1 d . U P A 1
H29 H 0.5212 0.0597 0.6290 0.057 Uiso 0.483(2) 1 calc R U P A 1
C30 C 0.7144(7) 0.0281(3) 0.6160(3) 0.0443(11) Uani 0.483(2) 1 d . U P A 1
H30 H 0.7181 -0.0115 0.6653 0.053 Uiso 0.483(2) 1 calc R U P A 1
C31 C 0.8272(7) 0.0416(4) 0.5670(3) 0.0465(13) Uani 0.483(2) 1 d . U P A 1
H31 H 0.9082 0.0120 0.5821 0.056 Uiso 0.483(2) 1 calc R U P A 1
C32 C 0.8190(7) 0.0999(4) 0.4945(3) 0.0411(13) Uani 0.483(2) 1 d . U P A 1
H32 H 0.8951 0.1086 0.4594 0.049 Uiso 0.483(2) 1 calc R U P A 1
C27A C 0.7331(6) 0.1318(4) 0.4644(4) 0.0166(9) Uani 0.517(2) 1 d D U P A 2
C28A C 0.6430(3) 0.0687(2) 0.4953(2) 0.0273(7) Uani 0.517(2) 1 d . U P A 2
H28A H 0.5595 0.0703 0.4734 0.033 Uiso 0.517(2) 1 calc R U P A 2
C29A C 0.6756(4) 0.0026(3) 0.5589(3) 0.0360(9) Uani 0.517(2) 1 d . U P A 2
H29A H 0.6142 -0.0413 0.5801 0.043 Uiso 0.517(2) 1 calc R U P A 2
C30A C 0.7959(4) 0.0001(3) 0.5912(3) 0.0339(9) Uani 0.517(2) 1 d . U P A 2
H30A H 0.8165 -0.0447 0.6352 0.041 Uiso 0.517(2) 1 calc R U P A 2
C31A C 0.8869(4) 0.0626(3) 0.5599(2) 0.0244(7) Uani 0.517(2) 1 d . U P A 2
H31A H 0.9705 0.0604 0.5816 0.029 Uiso 0.517(2) 1 calc R U P A 2
C32A C 0.8554(4) 0.1284(3) 0.4968(2) 0.0186(6) Uani 0.517(2) 1 d . U P A 2
H32A H 0.9176 0.1717 0.4754 0.022 Uiso 0.517(2) 1 calc R U P A 2
C33 C 0.54954(15) 0.20069(11) 0.33698(10) 0.0203(3) Uani 1 1 d . . . . .
C34 C 0.42862(18) 0.23647(14) 0.36447(13) 0.0307(4) Uani 1 1 d . . . . .
H34 H 0.4223 0.2704 0.4089 0.037 Uiso 1 1 calc R U . . .
C35 C 0.31737(18) 0.22167(14) 0.32571(14) 0.0351(5) Uani 1 1 d . . . . .
H35 H 0.2341 0.2449 0.3442 0.042 Uiso 1 1 calc R U . . .
C36 C 0.32723(18) 0.17329(14) 0.26044(13) 0.0355(5) Uani 1 1 d . . . . .
H36 H 0.2503 0.1636 0.2347 0.043 Uiso 1 1 calc R U . . .
C37 C 0.44777(17) 0.13857(13) 0.23176(12) 0.0277(4) Uani 1 1 d . . . . .
H37 H 0.4537 0.1060 0.1865 0.033 Uiso 1 1 calc R U . . .
C38 C 0.55976(15) 0.15238(11) 0.27065(10) 0.0192(3) Uani 1 1 d . . . . .
C39 C 0.7471(3) -0.00220(14) 0.28596(17) 0.0194(10) Uani 0.483(2) 1 d DG U P A
1
C40 C 0.6827(3) -0.03357(16) 0.35915(16) 0.0300(8) Uani 0.483(2) 1 d DG U P A 1
H40 H 0.6226 0.0059 0.3851 0.036 Uiso 0.483(2) 1 calc R U P A 1
C41 C 0.7064(3) -0.12272(18) 0.39442(15) 0.0363(10) Uani 0.483(2) 1 d DG U P A
1
H41 H 0.6624 -0.1442 0.4444 0.044 Uiso 0.483(2) 1 calc R U P A 1
C42 C 0.7943(4) -0.18050(14) 0.3565(2) 0.0330(11) Uani 0.483(2) 1 d DG U P A 1
H42 H 0.8105 -0.2414 0.3806 0.040 Uiso 0.483(2) 1 calc R U P A 1
C43 C 0.8586(4) -0.14913(18) 0.2833(2) 0.0522(14) Uani 0.483(2) 1 d DG U P A 1
H43 H 0.9188 -0.1886 0.2574 0.063 Uiso 0.483(2) 1 calc R U P A 1
C44 C 0.8350(4) -0.05998(19) 0.24805(17) 0.0436(12) Uani 0.483(2) 1 d DG U P A
1
H44 H 0.8790 -0.0385 0.1980 0.052 Uiso 0.483(2) 1 calc R U P A 1
C39A C 0.7488(3) -0.00188(13) 0.27272(17) 0.0198(9) Uani 0.517(2) 1 d DG U P A
2
C40A C 0.8167(3) -0.02734(14) 0.34191(16) 0.0285(7) Uani 0.517(2) 1 d DG U P A
2
H40A H 0.8551 0.0175 0.3670 0.034 Uiso 0.517(2) 1 calc R U P A 2
C41A C 0.8283(3) -0.11843(16) 0.37442(15) 0.0347(9) Uani 0.517(2) 1 d DG U P A
2
H41A H 0.8747 -0.1358 0.4217 0.042 Uiso 0.517(2) 1 calc R U P A 2
C42A C 0.7720(4) -0.18406(12) 0.3377(2) 0.0431(14) Uani 0.517(2) 1 d DG U P A 2
H42A H 0.7800 -0.2463 0.3599 0.052 Uiso 0.517(2) 1 calc R U P A 2
C43A C 0.7042(4) -0.15861(16) 0.2685(2) 0.0641(17) Uani 0.517(2) 1 d DG U P A 2
H43A H 0.6657 -0.2035 0.2435 0.077 Uiso 0.517(2) 1 calc R U P A 2
C44A C 0.6925(4) -0.06752(18) 0.23603(18) 0.0469(12) Uani 0.517(2) 1 d DG U P A
2
H44A H 0.6462 -0.0501 0.1887 0.056 Uiso 0.517(2) 1 calc R U P A 2
C45 C 0.96672(18) 0.40372(12) 0.05836(9) 0.0233(3) Uani 1 1 d . . . . .
H45A H 1.0340 0.4386 0.0775 0.035 Uiso 1 1 calc R U . . .
H45B H 0.8831 0.4393 0.0580 0.035 Uiso 1 1 calc R U . . .
H45C H 0.9926 0.3906 0.0036 0.035 Uiso 1 1 calc R U . . .
C46 C 1.07427(18) 0.25923(13) 0.10448(11) 0.0271(3) Uani 1 1 d . . . . .
H46A H 1.0970 0.2556 0.0473 0.041 Uiso 1 1 calc R U . . .
H46B H 1.0607 0.1980 0.1327 0.041 Uiso 1 1 calc R U . . .
H46C H 1.1456 0.2859 0.1280 0.041 Uiso 1 1 calc R U . . .
C47 C 0.2770(6) 0.8872(4) 0.1891(4) 0.0519(15) Uani 0.391(3) 1 d G U P B 1
C48 C 0.3415(6) 0.9234(5) 0.1174(4) 0.070(2) Uani 0.391(3) 1 d G U P B 1
H48 H 0.4298 0.9042 0.1052 0.084 Uiso 0.391(3) 1 calc R U P B 1
C49 C 0.2769(9) 0.9875(5) 0.0637(4) 0.083(2) Uani 0.391(3) 1 d G U P B 1
H49 H 0.3211 1.0122 0.0148 0.100 Uiso 0.391(3) 1 calc R U P B 1
C50 C 0.1478(9) 1.0155(5) 0.0817(4) 0.078(2) Uani 0.391(3) 1 d G U P B 1
H50 H 0.1036 1.0594 0.0450 0.094 Uiso 0.391(3) 1 calc R U P B 1
C51 C 0.0832(6) 0.9794(6) 0.1534(5) 0.070(2) Uani 0.391(3) 1 d G U P B 1
H51 H -0.0051 0.9985 0.1657 0.084 Uiso 0.391(3) 1 calc R U P B 1
C52 C 0.1478(7) 0.9153(6) 0.2071(4) 0.062(2) Uani 0.391(3) 1 d G U P B 1
H52 H 0.1037 0.8906 0.2561 0.075 Uiso 0.391(3) 1 calc R U P B 1
C53 C 0.3398(11) 0.8108(6) 0.2413(7) 0.069(2) Uani 0.391(3) 1 d . U P B 1
H53A H 0.3221 0.7531 0.2227 0.103 Uiso 0.391(3) 1 calc R U P B 1
H53B H 0.3043 0.8109 0.2971 0.103 Uiso 0.391(3) 1 calc R U P B 1
H53C H 0.4346 0.8178 0.2388 0.103 Uiso 0.391(3) 1 calc R U P B 1
C47A C 0.3347(6) 0.9086(4) 0.1971(3) 0.0740(18) Uani 0.461(3) 1 d G U P C 2
C48A C 0.4202(5) 0.9334(4) 0.1310(4) 0.094(2) Uani 0.461(3) 1 d G U P C 2
H48A H 0.5089 0.9109 0.1309 0.113 Uiso 0.461(3) 1 calc R U P C 2
C49A C 0.3759(7) 0.9910(5) 0.0649(4) 0.105(3) Uani 0.461(3) 1 d G U P C 2
H49A H 0.4344 1.0079 0.0197 0.125 Uiso 0.461(3) 1 calc R U P C 2
C50A C 0.2461(8) 1.0239(4) 0.0650(3) 0.094(2) Uani 0.461(3) 1 d G U P C 2
H50A H 0.2159 1.0633 0.0199 0.112 Uiso 0.461(3) 1 calc R U P C 2
C51A C 0.1606(5) 0.9991(4) 0.1312(4) 0.0758(19) Uani 0.461(3) 1 d G U P C 2
H51A H 0.0719 1.0216 0.1313 0.091 Uiso 0.461(3) 1 calc R U P C 2
C52A C 0.2049(6) 0.9415(4) 0.1972(3) 0.0673(16) Uani 0.461(3) 1 d G U P C 2
H52A H 0.1464 0.9246 0.2424 0.081 Uiso 0.461(3) 1 calc R U P C 2
C53A C 0.3794(14) 0.8443(8) 0.2665(8) 0.106(3) Uani 0.461(3) 1 d . U P C 2
H53D H 0.4747 0.8340 0.2608 0.159 Uiso 0.461(3) 1 calc R U P C 2
H53E H 0.3375 0.7863 0.2679 0.159 Uiso 0.461(3) 1 calc R U P C 2
H53F H 0.3555 0.8700 0.3167 0.159 Uiso 0.461(3) 1 calc R U P C 2
C47B C 0.191(2) 0.9850(13) 0.0900(12) 0.072(3) Uani 0.148(3) 1 d G U P D 3
C48B C 0.316(2) 0.9435(14) 0.0922(12) 0.077(3) Uani 0.148(3) 1 d G U P D 3
H48B H 0.3780 0.9568 0.0483 0.093 Uiso 0.148(3) 1 calc R U P D 3
C49B C 0.3497(16) 0.8825(13) 0.1588(13) 0.073(3) Uani 0.148(3) 1 d G U P D 3
H49B H 0.4352 0.8541 0.1604 0.088 Uiso 0.148(3) 1 calc R U P D 3
C50B C 0.259(2) 0.8630(13) 0.2231(11) 0.068(3) Uani 0.148(3) 1 d G U P D 3
H50B H 0.2818 0.8213 0.2686 0.082 Uiso 0.148(3) 1 calc R U P D 3
C51B C 0.133(2) 0.9045(18) 0.2208(14) 0.070(4) Uani 0.148(3) 1 d G U P D 3
H51B H 0.0712 0.8911 0.2648 0.084 Uiso 0.148(3) 1 calc R U P D 3
C52B C 0.0995(18) 0.9655(18) 0.1543(16) 0.072(4) Uani 0.148(3) 1 d G U P D 3
H52B H 0.0140 0.9938 0.1527 0.086 Uiso 0.148(3) 1 calc R U P D 3
C53B C 0.142(3) 1.0440(17) 0.0148(16) 0.081(5) Uani 0.148(3) 1 d . U P D 3
H53G H 0.0514 1.0665 0.0261 0.121 Uiso 0.148(3) 1 calc R U P D 3
H53H H 0.1978 1.0957 0.0003 0.121 Uiso 0.148(3) 1 calc R U P D 3
H53I H 0.1445 1.0075 -0.0299 0.121 Uiso 0.148(3) 1 calc R U P D 3
N1 N 0.95222(13) 0.31701(9) 0.11279(8) 0.0179(2) Uani 1 1 d . . . . .
H1 H 0.8878 0.2870 0.0917 0.021 Uiso 1 1 d R U . . .
P1 P 0.68623(4) 0.50022(3) 0.19940(2) 0.01339(7) Uani 1 1 d . . . . .
P2 P 0.98254(4) 0.52390(3) 0.25137(2) 0.01370(7) Uani 1 1 d . . . . .
P3 P 0.70464(4) 0.21511(3) 0.37622(2) 0.01689(7) Uani 1 1 d D . . . .
P4 P 0.72487(4) 0.11731(3) 0.23673(3) 0.01849(8) Uani 1 1 d D . . . .
S1 S 0.64661(4) 0.37294(3) 0.17815(2) 0.01581(7) Uani 1 1 d . . . . .
S2 S 1.09247(4) 0.40500(3) 0.27299(2) 0.01829(7) Uani 1 1 d . . . . .
S3 S 0.74238(4) 0.34145(3) 0.39181(2) 0.01964(7) Uani 1 1 d . . . . .
S4 S 0.75758(6) 0.13244(4) 0.11988(3) 0.03435(11) Uani 1 1 d . . . . .
S5 S 0.97797(4) 0.18695(3) 0.30113(2) 0.01917(7) Uani 1 1 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
Zr1 C1 2.2243(15) . ?
Zr1 N1 2.3766(13) . ?
Zr1 C26 2.4126(15) . ?
Zr1 S5 2.5275(4) . ?
Zr1 S2 2.6151(4) . ?
Zr1 S1 2.6280(4) . ?
Zr1 S3 2.7133(4) . ?
Zr1 P1 3.0263(4) . ?
Zr1 P2 3.0580(4) . ?
Zr1 P3 3.1391(4) . ?
C1 P2 1.6639(15) . ?
C1 P1 1.6718(14) . ?
C2 C7 1.392(2) . ?
C2 C3 1.397(2) . ?
C2 P1 1.8155(16) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.384(3) . ?
C8 C13 1.390(2) . ?
C8 P1 1.8247(15) . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.387(2) . ?
C14 C15 1.393(2) . ?
C14 P2 1.8201(15) . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.391(3) . ?
C20 C21 1.392(3) . ?
C20 P2 1.8103(16) . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 P3 1.7551(16) . ?
C26 S5 1.7690(15) . ?
C26 P4 1.7715(15) . ?
C27 C32 1.381(9) . ?
C27 C28 1.388(8) . ?
C27 P3 1.807(7) . ?
C28 C29 1.390(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C27A C28A 1.380(8) . ?
C27A C32A 1.394(8) . ?
C27A P3 1.824(6) . ?
C28A C29A 1.394(5) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.376(6) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.383(6) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.382(5) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33 C34 1.394(2) . ?
C33 C38 1.397(2) . ?
C33 P3 1.7943(16) . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(2) . ?
C37 H37 0.9500 . ?
C38 P4 1.8181(17) . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C39 P4 1.8618(18) . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C39A P4 1.7996(18) . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
C45 N1 1.484(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N1 1.484(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 C53 1.482(12) . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C47A C48A 1.3900 . ?
C47A C52A 1.3900 . ?
C47A C53A 1.483(13) . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9500 . ?
C50A C51A 1.3900 . ?
C50A H50A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A H52A 0.9500 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C47B C48B 1.3900 . ?
C47B C52B 1.3900 . ?
C47B C53B 1.53(3) . ?
C48B C49B 1.3900 . ?
C48B H48B 0.9500 . ?
C49B C50B 1.3900 . ?
C49B H49B 0.9500 . ?
C50B C51B 1.3900 . ?
C50B H50B 0.9500 . ?
C51B C52B 1.3900 . ?
C51B H51B 0.9500 . ?
C52B H52B 0.9500 . ?
C53B H53G 0.9800 . ?
C53B H53H 0.9800 . ?
C53B H53I 0.9800 . ?
N1 H1 0.9300 . ?
P1 S1 2.0367(5) . ?
P2 S2 2.0416(5) . ?
P3 S3 1.9907(6) . ?
P4 S4 1.9507(6) . ?

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 Zr1 N1 99.10(5) . . ?
C1 Zr1 C26 153.20(5) . . ?
N1 Zr1 C26 99.78(5) . . ?
C1 Zr1 S5 155.97(4) . . ?
N1 Zr1 S5 90.73(3) . . ?
C26 Zr1 S5 41.89(3) . . ?
C1 Zr1 S2 73.27(4) . . ?
N1 Zr1 S2 90.77(3) . . ?
C26 Zr1 S2 125.17(3) . . ?
S5 Zr1 S2 84.801(13) . . ?
C1 Zr1 S1 73.82(4) . . ?
N1 Zr1 S1 83.69(3) . . ?
C26 Zr1 S1 89.55(3) . . ?
S5 Zr1 S1 129.383(13) . . ?
S2 Zr1 S1 145.256(13) . . ?
C1 Zr1 S3 86.57(4) . . ?
N1 Zr1 S3 168.94(4) . . ?
C26 Zr1 S3 71.93(4) . . ?
S5 Zr1 S3 87.708(14) . . ?
S2 Zr1 S3 99.986(13) . . ?
S1 Zr1 S3 88.847(13) . . ?
C1 Zr1 P1 32.84(4) . . ?
N1 Zr1 P1 97.18(3) . . ?
C26 Zr1 P1 125.28(4) . . ?
S5 Zr1 P1 166.379(13) . . ?
S2 Zr1 P1 106.070(12) . . ?
S1 Zr1 P1 41.481(11) . . ?
S3 Zr1 P1 82.400(12) . . ?
C1 Zr1 P2 32.05(4) . . ?
N1 Zr1 P2 98.07(3) . . ?
C26 Zr1 P2 157.77(4) . . ?
S5 Zr1 P2 125.044(12) . . ?
S2 Zr1 P2 41.264(11) . . ?
S1 Zr1 P2 105.527(12) . . ?
S3 Zr1 P2 91.769(12) . . ?
P1 Zr1 P2 64.889(10) . . ?
C1 Zr1 P3 121.43(4) . . ?
N1 Zr1 P3 131.55(3) . . ?
C26 Zr1 P3 33.75(4) . . ?
S5 Zr1 P3 63.405(12) . . ?
S2 Zr1 P3 123.698(12) . . ?
S1 Zr1 P3 83.499(12) . . ?
S3 Zr1 P3 38.921(12) . . ?
P1 Zr1 P3 103.228(11) . . ?
P2 Zr1 P3 130.380(11) . . ?
P2 C1 P1 156.25(10) . . ?
P2 C1 Zr1 102.77(7) . . ?
P1 C1 Zr1 100.98(7) . . ?
C7 C2 C3 119.42(15) . . ?
C7 C2 P1 121.53(13) . . ?
C3 C2 P1 119.00(13) . . ?
C4 C3 C2 119.94(18) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.35(19) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.69(18) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 119.94(18) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C13 118.74(15) . . ?
C9 C8 P1 120.24(13) . . ?
C13 C8 P1 121.02(13) . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.50(17) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.69(19) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.37(18) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C19 C14 C15 119.08(15) . . ?
C19 C14 P2 121.80(13) . . ?
C15 C14 P2 119.00(13) . . ?
C16 C15 C14 119.94(18) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.84(18) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.53(17) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.37(19) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.22(18) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C25 C20 C21 119.68(16) . . ?
C25 C20 P2 119.12(14) . . ?
C21 C20 P2 121.08(14) . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 119.6(2) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
P3 C26 S5 118.14(8) . . ?
P3 C26 P4 110.82(8) . . ?
S5 C26 P4 125.85(9) . . ?
P3 C26 Zr1 96.46(7) . . ?
S5 C26 Zr1 72.54(5) . . ?
P4 C26 Zr1 124.12(7) . . ?
C32 C27 C28 119.1(6) . . ?
C32 C27 P3 116.5(4) . . ?
C28 C27 P3 124.2(5) . . ?
C27 C28 C29 119.7(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 121.1(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 118.3(6) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C27 C32 C31 121.2(6) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C28A C27A C32A 119.8(5) . . ?
C28A C27A P3 122.5(5) . . ?
C32A C27A P3 117.5(4) . . ?
C27A C28A C29A 119.3(4) . . ?
C27A C28A H28A 120.4 . . ?
C29A C28A H28A 120.4 . . ?
C30A C29A C28A 120.7(4) . . ?
C30A C29A H29A 119.6 . . ?
C28A C29A H29A 119.6 . . ?
C29A C30A C31A 120.1(3) . . ?
C29A C30A H30A 119.9 . . ?
C31A C30A H30A 119.9 . . ?
C32A C31A C30A 119.6(4) . . ?
C32A C31A H31A 120.2 . . ?
C30A C31A H31A 120.2 . . ?
C31A C32A C27A 120.5(4) . . ?
C31A C32A H32A 119.7 . . ?
C27A C32A H32A 119.7 . . ?
C34 C33 C38 120.81(16) . . ?
C34 C33 P3 125.82(15) . . ?
C38 C33 P3 113.29(12) . . ?
C35 C34 C33 118.8(2) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C34 120.40(18) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 121.17(17) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 118.87(19) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C33 119.91(16) . . ?
C37 C38 P4 123.98(14) . . ?
C33 C38 P4 115.99(11) . . ?
C40 C39 C44 120.0 . . ?
C40 C39 P4 122.50(15) . . ?
C44 C39 P4 117.47(15) . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C40A C39A C44A 120.0 . . ?
C40A C39A P4 118.79(14) . . ?
C44A C39A P4 121.04(14) . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C43A C44A C39A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C39A C44A H44A 120.0 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C53 119.9(6) . . ?
C52 C47 C53 119.7(6) . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48A C47A C52A 120.0 . . ?
C48A C47A C53A 120.5(7) . . ?
C52A C47A C53A 119.5(7) . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A C47A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C47A C52A H52A 120.0 . . ?
C47A C53A H53D 109.5 . . ?
C47A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C47A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C48B C47B C52B 120.0 . . ?
C48B C47B C53B 122.7(17) . . ?
C52B C47B C53B 117.0(18) . . ?
C47B C48B C49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C49B C50B C51B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C52B C51B C50B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C51B C52B C47B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C47B C52B H52B 120.0 . . ?
C47B C53B H53G 109.5 . . ?
C47B C53B H53H 109.5 . . ?
H53G C53B H53H 109.5 . . ?
C47B C53B H53I 109.5 . . ?
H53G C53B H53I 109.5 . . ?
H53H C53B H53I 109.5 . . ?
C45 N1 C46 108.58(13) . . ?
C45 N1 Zr1 113.25(10) . . ?
C46 N1 Zr1 117.30(10) . . ?
C45 N1 H1 105.6 . . ?
C46 N1 H1 105.5 . . ?
Zr1 N1 H1 105.7 . . ?
C1 P1 C2 113.11(7) . . ?
C1 P1 C8 117.53(7) . . ?
C2 P1 C8 104.20(7) . . ?
C1 P1 S1 104.05(6) . . ?
C2 P1 S1 109.12(6) . . ?
C8 P1 S1 108.67(6) . . ?
C1 P1 Zr1 46.18(5) . . ?
C2 P1 Zr1 118.05(5) . . ?
C8 P1 Zr1 137.75(5) . . ?
S1 P1 Zr1 58.721(13) . . ?
C1 P2 C20 117.46(7) . . ?
C1 P2 C14 115.93(7) . . ?
C20 P2 C14 103.12(7) . . ?
C1 P2 S2 102.76(5) . . ?
C20 P2 S2 109.48(6) . . ?
C14 P2 S2 107.81(5) . . ?
C1 P2 Zr1 45.18(5) . . ?
C20 P2 Zr1 132.27(5) . . ?
C14 P2 Zr1 124.58(5) . . ?
S2 P2 Zr1 57.653(14) . . ?
C26 P3 C33 98.36(7) . . ?
C26 P3 C27 121.54(19) . . ?
C33 P3 C27 105.0(3) . . ?
C26 P3 C27A 109.30(16) . . ?
C33 P3 C27A 110.9(2) . . ?
C26 P3 S3 107.31(5) . . ?
C33 P3 S3 116.28(6) . . ?
C27 P3 S3 108.6(3) . . ?
C27A P3 S3 113.4(2) . . ?
C26 P3 Zr1 49.79(5) . . ?
C33 P3 Zr1 108.59(5) . . ?
C27 P3 Zr1 146.2(3) . . ?
C27A P3 Zr1 137.80(19) . . ?
S3 P3 Zr1 58.905(15) . . ?
C26 P4 C39A 111.80(9) . . ?
C26 P4 C38 96.09(7) . . ?
C39A P4 C38 107.13(12) . . ?
C26 P4 C39 106.74(13) . . ?
C38 P4 C39 104.02(11) . . ?
C26 P4 S4 119.01(6) . . ?
C39A P4 S4 107.67(10) . . ?
C38 P4 S4 114.36(5) . . ?
C39 P4 S4 114.26(9) . . ?
P1 S1 Zr1 79.798(15) . . ?
P2 S2 Zr1 81.083(16) . . ?
P3 S3 Zr1 82.173(17) . . ?
C26 S5 Zr1 65.58(5) . . ?

_refine_diff_density_max         0.791
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_scw767s
_database_code_depnum_ccdc_archive 'CCDC 1056398'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Cl4 P4 S6 Sn'
_chemical_formula_weight         1089.38

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.9643(5)
_cell_length_b                   12.8350(6)
_cell_length_c                   14.6553(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.804(2)
_cell_angle_gamma                90
_cell_volume                     2250.27(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    6697
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.34

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             1092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.256
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24725
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.699
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4602
_reflns_number_gt                3975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
The following restraints were used in the refinement:
sadi cl1 cl2 cl1a cl2a cl1b cl2b
sadi c20 cl1 c20 cl2 c20a cl1a c20a cl2a c20b cl1b c20b cl2b
rigu C20 > CL2B
SIMU 0.01 C20 > CL2B
ISOR 0.01 C20 > CL2B 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+1.9557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4602
_refine_ls_number_parameters     307
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.049
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.0000 0.5000 0.0000 0.01312(8) Uani 1 2 d S . P . .
C1 C 0.1015(2) 0.62724(18) 0.16591(16) 0.0131(5) Uani 1 1 d . . . . .
C2 C -0.0789(2) 0.66912(19) 0.29537(15) 0.0140(5) Uani 1 1 d . . . . .
C3 C -0.0175(2) 0.7525(2) 0.33069(17) 0.0235(6) Uani 1 1 d . . . . .
H3 H 0.0602 0.7586 0.3189 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0710(3) 0.8263(2) 0.38296(18) 0.0282(7) Uani 1 1 d . . . . .
H4 H -0.0302 0.8841 0.4065 0.034 Uiso 1 1 calc R U . . .
C5 C -0.1835(2) 0.8166(2) 0.40136(17) 0.0236(6) Uani 1 1 d . . . . .
H5 H -0.2194 0.8668 0.4385 0.028 Uiso 1 1 calc R U . . .
C6 C -0.2437(2) 0.7343(2) 0.36593(17) 0.0233(6) Uani 1 1 d . . . . .
H6 H -0.3213 0.7284 0.3781 0.028 Uiso 1 1 calc R U . . .
C7 C -0.1918(2) 0.6600(2) 0.31268(16) 0.0187(5) Uani 1 1 d . . . . .
H7 H -0.2335 0.6033 0.2882 0.022 Uiso 1 1 calc R U . . .
C8 C 0.0800(2) 0.49650(18) 0.30988(16) 0.0144(5) Uani 1 1 d . . . . .
C9 C 0.0443(2) 0.4521(2) 0.39067(16) 0.0179(5) Uani 1 1 d . . . . .
H9 H -0.0297 0.4631 0.4114 0.021 Uiso 1 1 calc R U . . .
C10 C 0.1184(2) 0.3914(2) 0.44040(17) 0.0202(6) Uani 1 1 d . . . . .
H10 H 0.0951 0.3606 0.4959 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2260(2) 0.3748(2) 0.41048(17) 0.0234(6) Uani 1 1 d . . . . .
H11 H 0.2758 0.3328 0.4457 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2624(2) 0.4189(2) 0.32936(16) 0.0191(5) Uani 1 1 d . . . . .
H12 H 0.3365 0.4077 0.3090 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1880(2) 0.47946(18) 0.27893(16) 0.0146(5) Uani 1 1 d . . . . .
C14 C 0.3468(2) 0.60213(19) 0.17441(16) 0.0160(5) Uani 1 1 d . . . . .
C15 C 0.3648(2) 0.6737(2) 0.24479(18) 0.0216(6) Uani 1 1 d . . . . .
H15 H 0.3078 0.6867 0.2878 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4656(2) 0.7255(2) 0.25173(19) 0.0247(6) Uani 1 1 d . . . . .
H16 H 0.4785 0.7738 0.2998 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5482(2) 0.7067(2) 0.18807(19) 0.0278(6) Uani 1 1 d . . . . .
H17 H 0.6172 0.7431 0.1926 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5315(2) 0.6364(2) 0.11889(19) 0.0269(6) Uani 1 1 d . . . . .
H18 H 0.5888 0.6235 0.0761 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4297(2) 0.5838(2) 0.11172(18) 0.0214(6) Uani 1 1 d . . . . .
H19 H 0.4174 0.5353 0.0636 0.026 Uiso 1 1 calc R U . . .
C20 C 0.6311(18) 0.392(2) 0.4841(17) 0.072(3) Uani 0.160(3) 1 d D U P A 1
H20A H 0.5829 0.3290 0.4827 0.087 Uiso 0.160(3) 1 calc R U P A 1
H20B H 0.6195 0.4261 0.5437 0.087 Uiso 0.160(3) 1 calc R U P A 1
Cl1 Cl 0.5842(13) 0.4727(14) 0.4028(9) 0.087(3) Uani 0.160(3) 1 d D U P A 1
Cl2 Cl 0.7681(12) 0.3501(12) 0.4817(12) 0.050(3) Uani 0.160(3) 1 d D U P A 1
C20A C 0.6753(12) 0.3767(12) 0.3651(9) 0.065(2) Uani 0.594(3) 1 d D U P B 2
H20C H 0.6384 0.3096 0.3503 0.078 Uiso 0.594(3) 1 calc R U P B 2
H20D H 0.7293 0.3915 0.3162 0.078 Uiso 0.594(3) 1 calc R U P B 2
Cl1A Cl 0.5718(2) 0.4769(3) 0.3644(2) 0.0690(8) Uani 0.594(3) 1 d D U P B 2
Cl2A Cl 0.7461(4) 0.3636(4) 0.4644(3) 0.0755(12) Uani 0.594(3) 1 d D U P B 2
C20B C 0.6648(14) 0.3703(19) 0.4723(10) 0.074(3) Uani 0.246(2) 1 d D U P C 3
H20E H 0.6137 0.3122 0.4871 0.089 Uiso 0.246(2) 1 calc R U P C 3
H20F H 0.6383 0.4323 0.5059 0.089 Uiso 0.246(2) 1 calc R U P C 3
Cl1B Cl 0.6505(9) 0.3957(9) 0.3589(6) 0.093(3) Uani 0.246(2) 1 d D U P C 3
Cl2B Cl 0.7960(6) 0.3387(6) 0.5152(4) 0.0534(16) Uani 0.246(2) 1 d D U P C 3
P1 P -0.00398(5) 0.57226(5) 0.23183(4) 0.01197(14) Uani 1 1 d . . . . .
P2 P 0.21302(5) 0.53849(5) 0.16925(4) 0.01299(14) Uani 1 1 d . . . . .
S1 S -0.10907(5) 0.48037(5) 0.15948(4) 0.01535(14) Uani 1 1 d . . . . .
S2 S 0.20224(5) 0.43300(5) 0.06738(4) 0.01696(14) Uani 1 1 d . . . . .
S3 S 0.05928(5) 0.67295(5) 0.05893(4) 0.01462(14) Uani 1 1 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
Sn1 S3 2.4818(6) 3_565 ?
Sn1 S3 2.4818(6) . ?
Sn1 S1 2.7045(6) . ?
Sn1 S1 2.7046(6) 3_565 ?
Sn1 S2 2.7390(6) . ?
Sn1 S2 2.7390(6) 3_565 ?
C1 S3 1.742(2) . ?
C1 P1 1.749(2) . ?
C1 P2 1.755(2) . ?
C2 C7 1.383(3) . ?
C2 C3 1.394(4) . ?
C2 P1 1.800(2) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 C13 1.393(4) . ?
C8 P1 1.797(2) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 P2 1.806(2) . ?
C14 C19 1.382(4) . ?
C14 C15 1.395(3) . ?
C14 P2 1.798(2) . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 Cl1 1.672(15) . ?
C20 Cl2 1.724(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20A Cl2A 1.682(11) . ?
C20A Cl1A 1.784(10) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20B Cl1B 1.700(12) . ?
C20B Cl2B 1.731(13) . ?
C20B H20E 0.9900 . ?
C20B H20F 0.9900 . ?
P1 S1 2.0146(9) . ?
P2 S2 2.0183(9) . ?

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
S3 Sn1 S3 180.0 3_565 . ?
S3 Sn1 S1 94.499(18) 3_565 . ?
S3 Sn1 S1 85.502(18) . . ?
S3 Sn1 S1 85.501(18) 3_565 3_565 ?
S3 Sn1 S1 94.498(18) . 3_565 ?
S1 Sn1 S1 180.000(12) . 3_565 ?
S3 Sn1 S2 95.242(19) 3_565 . ?
S3 Sn1 S2 84.758(19) . . ?
S1 Sn1 S2 95.377(19) . . ?
S1 Sn1 S2 84.623(19) 3_565 . ?
S3 Sn1 S2 84.757(19) 3_565 3_565 ?
S3 Sn1 S2 95.243(19) . 3_565 ?
S1 Sn1 S2 84.622(19) . 3_565 ?
S1 Sn1 S2 95.378(19) 3_565 3_565 ?
S2 Sn1 S2 180.0 . 3_565 ?
S3 C1 P1 115.51(13) . . ?
S3 C1 P2 117.03(13) . . ?
P1 C1 P2 106.08(12) . . ?
C7 C2 C3 120.5(2) . . ?
C7 C2 P1 122.11(19) . . ?
C3 C2 P1 117.29(19) . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 119.5(2) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C13 120.7(2) . . ?
C9 C8 P1 126.2(2) . . ?
C13 C8 P1 112.98(18) . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 120.9(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 118.5(2) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 P2 126.6(2) . . ?
C8 C13 P2 112.96(18) . . ?
C19 C14 C15 119.9(2) . . ?
C19 C14 P2 122.8(2) . . ?
C15 C14 P2 117.28(19) . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 120.1(3) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
Cl1 C20 Cl2 119.2(15) . . ?
Cl1 C20 H20A 107.5 . . ?
Cl2 C20 H20A 107.5 . . ?
Cl1 C20 H20B 107.5 . . ?
Cl2 C20 H20B 107.5 . . ?
H20A C20 H20B 107.0 . . ?
Cl2A C20A Cl1A 114.7(7) . . ?
Cl2A C20A H20C 108.6 . . ?
Cl1A C20A H20C 108.6 . . ?
Cl2A C20A H20D 108.6 . . ?
Cl1A C20A H20D 108.6 . . ?
H20C C20A H20D 107.6 . . ?
Cl1B C20B Cl2B 118.5(11) . . ?
Cl1B C20B H20E 107.7 . . ?
Cl2B C20B H20E 107.7 . . ?
Cl1B C20B H20F 107.7 . . ?
Cl2B C20B H20F 107.7 . . ?
H20E C20B H20F 107.1 . . ?
C1 P1 C8 99.72(11) . . ?
C1 P1 C2 112.06(11) . . ?
C8 P1 C2 108.80(11) . . ?
C1 P1 S1 113.29(8) . . ?
C8 P1 S1 110.93(8) . . ?
C2 P1 S1 111.40(9) . . ?
C1 P2 C14 112.49(11) . . ?
C1 P2 C13 99.30(11) . . ?
C14 P2 C13 108.17(11) . . ?
C1 P2 S2 111.98(8) . . ?
C14 P2 S2 112.55(9) . . ?
C13 P2 S2 111.55(8) . . ?
P1 S1 Sn1 95.46(3) . . ?
P2 S2 Sn1 95.91(3) . . ?
C1 S3 Sn1 95.15(8) . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.080

