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

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

data_dmfe151216
_database_code_depnum_ccdc_archive 'CCDC 1545342'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H55 Au Cl O4 P'
_chemical_formula_sum            'C52 H55 Au Cl O4 P'
_chemical_formula_weight         1007.34

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.0854(9)
_cell_length_b                   18.1789(19)
_cell_length_c                   13.8937(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.456(2)
_cell_angle_gamma                90
_cell_volume                     2263.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6190
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.90

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.389
_shelx_estimated_absorpt_T_min   0.581
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22333
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.861
_diffrn_reflns_theta_max         28.029
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10857
_reflns_number_gt                8350
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.991

_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-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3099 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.033(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10857
_refine_ls_number_parameters     531
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
C1 C 0.1222(11) 0.4268(5) 0.6747(7) 0.018(2) Uani 1 1 d . . . . .
C2 C 0.2403(10) 0.4026(5) 0.6301(6) 0.023(2) Uani 1 1 d . . . . .
H2 H 0.2439 0.3526 0.6105 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3517(10) 0.4503(5) 0.6145(7) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.4292 0.4337 0.5815 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3509(10) 0.5220(5) 0.6465(6) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.4309 0.5536 0.6379 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2359(10) 0.5490(5) 0.6910(6) 0.020(2) Uani 1 1 d . . . . .
C6 C 0.1180(12) 0.5008(6) 0.7012(7) 0.019(2) Uani 1 1 d . . . . .
C7 C 0.2460(11) 0.6265(5) 0.7330(7) 0.028(2) Uani 1 1 d . . . . .
H7A H 0.2300 0.6631 0.6795 0.033 Uiso 1 1 calc R U . . .
H7B H 0.1678 0.6337 0.7741 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3981(12) 0.6373(5) 0.7935(7) 0.024(2) Uani 1 1 d . . . . .
C9 C 0.5066(13) 0.6824(5) 0.7629(7) 0.033(3) Uani 1 1 d . . . . .
H9 H 0.4804 0.7132 0.7075 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6513(11) 0.6823(5) 0.8128(7) 0.029(2) Uani 1 1 d . . . . .
H10 H 0.7222 0.7158 0.7947 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6928(11) 0.6342(5) 0.8880(7) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.7946 0.6319 0.9178 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5893(12) 0.5884(6) 0.9220(8) 0.021(3) Uani 1 1 d . . . . .
C13 C 0.4399(12) 0.5938(5) 0.8760(7) 0.021(2) Uani 1 1 d . . . . .
C14 C 0.6344(10) 0.5273(4) 0.9934(6) 0.024(2) Uani 1 1 d . . . . .
H14A H 0.5747 0.5303 1.0468 0.029 Uiso 1 1 calc R U . . .
H14B H 0.7408 0.5332 1.0223 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6114(10) 0.4522(5) 0.9447(6) 0.0198(19) Uani 1 1 d . . . . .
C16 C 0.6710(10) 0.4381(5) 0.8613(7) 0.025(2) Uani 1 1 d . . . . .
H16 H 0.7295 0.4746 0.8365 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6464(11) 0.3715(5) 0.8135(7) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.6894 0.3619 0.7569 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5592(11) 0.3192(5) 0.8485(6) 0.025(2) Uani 1 1 d . . . . .
H18 H 0.5419 0.2737 0.8149 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4967(10) 0.3311(5) 0.9307(6) 0.022(2) Uani 1 1 d . . . . .
C20 C 0.5290(10) 0.3974(5) 0.9802(6) 0.021(2) Uani 1 1 d . . . . .
C21 C 0.3917(9) 0.2742(4) 0.9613(6) 0.022(2) Uani 1 1 d . . . . .
H21A H 0.4478 0.2286 0.9818 0.026 Uiso 1 1 calc R U . . .
H21B H 0.3488 0.2929 1.0176 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2679(8) 0.2574(9) 0.8780(5) 0.0192(17) Uani 1 1 d . . . . .
C23 C 0.2498(10) 0.1887(5) 0.8353(7) 0.021(2) Uani 1 1 d . . . . .
H23 H 0.3121 0.1493 0.8621 0.025 Uiso 1 1 calc R U . . .
C24 C 0.1424(10) 0.1763(5) 0.7543(7) 0.018(2) Uani 1 1 d . . . . .
C25 C 0.0618(9) 0.2351(4) 0.7101(6) 0.016(2) Uani 1 1 d . . . . .
C26 C 0.0757(10) 0.3063(5) 0.7479(7) 0.017(2) Uani 1 1 d . . . . .
C27 C 0.1729(10) 0.3144(5) 0.8375(7) 0.018(2) Uani 1 1 d . . . . .
C28 C 0.0040(10) 0.3734(5) 0.6957(7) 0.021(2) Uani 1 1 d . . . . .
H28A H -0.0587 0.3584 0.6337 0.026 Uiso 1 1 calc R U . . .
H28B H -0.0611 0.3977 0.7367 0.026 Uiso 1 1 calc R U . . .
C29 C -0.1057(11) 0.5690(5) 0.6756(7) 0.034(2) Uani 1 1 d . . . . .
H29A H -0.0504 0.6002 0.6354 0.041 Uiso 1 1 calc R U . . .
H29B H -0.1609 0.6019 0.7138 0.041 Uiso 1 1 calc R U . . .
C30 C -0.2159(12) 0.5227(6) 0.6091(8) 0.041(3) Uani 1 1 d . . . . .
H30A H -0.1618 0.4866 0.5747 0.049 Uiso 1 1 calc R U . . .
H30B H -0.2795 0.4953 0.6481 0.049 Uiso 1 1 calc R U . . .
C31 C -0.3118(12) 0.5702(7) 0.5360(9) 0.058(4) Uani 1 1 d . . . . .
H31A H -0.3548 0.6101 0.5699 0.087 Uiso 1 1 calc R U . . .
H31B H -0.3923 0.5405 0.4996 0.087 Uiso 1 1 calc R U . . .
H31C H -0.2511 0.5911 0.4906 0.087 Uiso 1 1 calc R U . . .
C32 C 0.2860(12) 0.5759(7) 0.9965(8) 0.044(3) Uani 1 1 d . . . . .
H32A H 0.3724 0.5982 1.0393 0.053 Uiso 1 1 calc R U . . .
H32B H 0.2530 0.5331 1.0315 0.053 Uiso 1 1 calc R U . . .
C33 C 0.1650(14) 0.6297(8) 0.9802(9) 0.057(4) Uani 1 1 d . . . . .
H33A H 0.0796 0.6082 0.9356 0.069 Uiso 1 1 calc R U . . .
H33B H 0.1991 0.6736 0.9481 0.069 Uiso 1 1 calc R U . . .
C34 C 0.1130(16) 0.6530(9) 1.0739(9) 0.083(5) Uani 1 1 d . . . . .
H34A H 0.0959 0.6093 1.1118 0.125 Uiso 1 1 calc R U . . .
H34B H 0.0199 0.6810 1.0582 0.125 Uiso 1 1 calc R U . . .
H34C H 0.1895 0.6839 1.1122 0.125 Uiso 1 1 calc R U . . .
C35 C 0.5528(14) 0.3827(6) 1.1510(8) 0.034(3) Uani 1 1 d . . . . .
H35A H 0.6474 0.4105 1.1669 0.040 Uiso 1 1 calc R U . . .
H35B H 0.5772 0.3305 1.1411 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4647(16) 0.3891(8) 1.2342(8) 0.060(4) Uani 1 1 d . . . . .
H36A H 0.3720 0.3600 1.2176 0.072 Uiso 1 1 calc R U . . .
H36B H 0.5239 0.3670 1.2932 0.072 Uiso 1 1 calc R U . . .
C37 C 0.4242(17) 0.4643(8) 1.2578(10) 0.076(4) Uani 1 1 d . . . . .
H37A H 0.5148 0.4943 1.2728 0.113 Uiso 1 1 calc R U . . .
H37B H 0.3726 0.4634 1.3144 0.113 Uiso 1 1 calc R U . . .
H37C H 0.3582 0.4856 1.2018 0.113 Uiso 1 1 calc R U . . .
C38 C 0.0610(13) 0.4007(7) 0.9309(8) 0.054(3) Uani 1 1 d D . . . .
H38A H -0.0341 0.3861 0.8898 0.065 Uiso 1 1 calc R U . A 1
H38B H 0.0594 0.4545 0.9413 0.065 Uiso 1 1 calc R U . A 1
C39 C 0.080(3) 0.3592(12) 1.0322(15) 0.054(3) Uani 0.6 1 d D . P B 1
H39A H 0.1006 0.3066 1.0219 0.065 Uiso 0.6 1 calc R U P B 1
H39B H 0.1672 0.3799 1.0761 0.065 Uiso 0.6 1 calc R U P B 1
C40 C -0.056(2) 0.3659(13) 1.0797(15) 0.054(3) Uani 0.6 1 d . . P B 1
H40A H -0.0967 0.4157 1.0695 0.081 Uiso 0.6 1 calc R U P B 1
H40B H -0.0286 0.3564 1.1498 0.081 Uiso 0.6 1 calc R U P B 1
H40C H -0.1306 0.3300 1.0508 0.081 Uiso 0.6 1 calc R U P B 1
C39B C 0.074(5) 0.392(2) 1.033(3) 0.054(3) Uani 0.4 1 d . . P B 2
H39C H 0.0833 0.3382 1.0439 0.065 Uiso 0.4 1 calc R U P B 2
H39D H 0.1725 0.4130 1.0598 0.065 Uiso 0.4 1 calc R U P B 2
C40B C -0.018(3) 0.415(2) 1.093(2) 0.054(3) Uani 0.4 1 d . . P B 2
H40D H -0.0025 0.4678 1.1058 0.081 Uiso 0.4 1 calc R U P B 2
H40E H 0.0029 0.3879 1.1546 0.081 Uiso 0.4 1 calc R U P B 2
H40F H -0.1218 0.4066 1.0625 0.081 Uiso 0.4 1 calc R U P B 2
C41 C 0.1049(11) 0.1041(5) 0.7032(7) 0.020(2) Uani 1 1 d . . . . .
C42 C 0.1554(13) 0.0347(6) 0.7333(7) 0.032(3) Uani 1 1 d . . . . .
H42 H 0.2273 0.0291 0.7908 0.038 Uiso 1 1 calc R U . . .
C43 C 0.1019(15) -0.0257(7) 0.6805(9) 0.041(3) Uani 1 1 d . . . . .
H43 H 0.1391 -0.0731 0.7006 0.049 Uiso 1 1 calc R U . . .
C44 C -0.0065(13) -0.0190(5) 0.5973(7) 0.038(3) Uani 1 1 d . . . . .
H44 H -0.0454 -0.0617 0.5625 0.045 Uiso 1 1 calc R U . . .
C45 C -0.0571(11) 0.0501(5) 0.5658(6) 0.028(2) Uani 1 1 d . . . . .
H45 H -0.1290 0.0556 0.5083 0.034 Uiso 1 1 calc R U . . .
C46 C -0.0014(10) 0.1107(4) 0.6191(6) 0.020(2) Uani 1 1 d . . . . .
C47 C -0.2487(10) 0.2150(5) 0.5947(7) 0.026(2) Uani 1 1 d . . . . .
C48 C -0.3155(12) 0.1711(6) 0.6568(8) 0.039(3) Uani 1 1 d . . . . .
H48 H -0.2578 0.1380 0.7006 0.046 Uiso 1 1 calc R U . . .
C49 C -0.4672(13) 0.1765(6) 0.6537(9) 0.048(3) Uani 1 1 d . . . . .
H49 H -0.5141 0.1466 0.6959 0.057 Uiso 1 1 calc R U . . .
C50 C -0.5522(13) 0.2239(6) 0.5911(10) 0.053(4) Uani 1 1 d . . . . .
H50 H -0.6566 0.2272 0.5907 0.063 Uiso 1 1 calc R U . . .
C51 C -0.4858(13) 0.2667(9) 0.5291(9) 0.053(4) Uani 1 1 d . . . . .
H51 H -0.5442 0.2995 0.4852 0.064 Uiso 1 1 calc R U . . .
C52 C -0.3312(10) 0.2619(9) 0.5307(7) 0.039(3) Uani 1 1 d . . . . .
H52 H -0.2845 0.2910 0.4877 0.047 Uiso 1 1 calc R U . . .
O1 O 0.0002(7) 0.5264(3) 0.7423(4) 0.0254(15) Uani 1 1 d . . . . .
O2 O 0.3346(7) 0.5501(3) 0.9079(4) 0.0279(15) Uani 1 1 d . . . . .
O3 O 0.4660(8) 0.4115(4) 1.0643(5) 0.0249(18) Uani 1 1 d . . . . .
O4 O 0.1847(7) 0.3810(3) 0.8837(4) 0.0247(15) Uani 1 1 d . . . . .
P1 P -0.0488(3) 0.20600(13) 0.59412(17) 0.0198(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1239(4) 0.29779(16) 0.3339(2) 0.0581(9) Uani 1 1 d . . . . .
Au1 Au 0.03037(4) 0.25225(3) 0.46340(2) 0.02644(9) 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
C1 C2 1.395(13) . ?
C1 C6 1.397(14) . ?
C1 C28 1.512(13) . ?
C2 C3 1.377(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(14) . ?
C5 C7 1.522(12) . ?
C6 O1 1.374(12) . ?
C7 C8 1.507(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.392(13) . ?
C8 C9 1.401(14) . ?
C9 C10 1.382(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(14) . ?
C12 C14 1.501(14) . ?
C13 O2 1.373(11) . ?
C14 C15 1.523(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.381(12) . ?
C15 C20 1.385(12) . ?
C16 C17 1.380(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(12) . ?
C19 C21 1.514(12) . ?
C20 O3 1.406(11) . ?
C21 C22 1.507(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.381(17) . ?
C22 C27 1.405(15) . ?
C23 C24 1.381(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(11) . ?
C24 C41 1.505(13) . ?
C25 C26 1.394(12) . ?
C25 P1 1.831(8) . ?
C26 C27 1.410(13) . ?
C26 C28 1.512(12) . ?
C27 O4 1.366(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O1 1.446(11) . ?
C29 C30 1.503(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.498(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O2 1.452(12) . ?
C32 C33 1.461(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.516(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O3 1.427(12) . ?
C35 C36 1.514(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.466(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39B 1.41(4) . ?
C38 O4 1.436(13) . ?
C38 C39 1.58(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.50(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39B C40B 1.34(4) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C42 1.384(14) . ?
C41 C46 1.394(13) . ?
C42 C43 1.366(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(12) . ?
C45 H45 0.9500 . ?
C46 P1 1.805(8) . ?
C47 C52 1.364(15) . ?
C47 C48 1.385(14) . ?
C47 P1 1.825(9) . ?
C48 C49 1.375(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(16) . ?
C49 H49 0.9500 . ?
C50 C51 1.372(17) . ?
C50 H50 0.9500 . ?
C51 C52 1.403(14) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
P1 Au1 2.225(2) . ?
Cl1 Au1 2.269(3) . ?

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 C1 C6 118.6(9) . . ?
C2 C1 C28 120.3(9) . . ?
C6 C1 C28 121.1(9) . . ?
C3 C2 C1 120.6(9) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.1(9) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 121.5(9) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 117.7(9) . . ?
C4 C5 C7 119.8(9) . . ?
C6 C5 C7 122.4(9) . . ?
O1 C6 C1 119.5(9) . . ?
O1 C6 C5 119.3(9) . . ?
C1 C6 C5 121.2(9) . . ?
C8 C7 C5 109.0(7) . . ?
C8 C7 H7A 109.9 . . ?
C5 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C5 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C13 C8 C9 118.1(10) . . ?
C13 C8 C7 119.1(9) . . ?
C9 C8 C7 122.2(9) . . ?
C10 C9 C8 120.4(9) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.2(9) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.6(10) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 117.3(10) . . ?
C11 C12 C14 122.6(9) . . ?
C13 C12 C14 119.4(9) . . ?
O2 C13 C8 119.0(9) . . ?
O2 C13 C12 119.0(9) . . ?
C8 C13 C12 121.7(10) . . ?
C12 C14 C15 111.6(8) . . ?
C12 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C12 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C20 118.3(8) . . ?
C16 C15 C14 119.7(8) . . ?
C20 C15 C14 122.0(8) . . ?
C17 C16 C15 120.8(9) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.5(9) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 121.7(8) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 117.6(8) . . ?
C18 C19 C21 119.5(8) . . ?
C20 C19 C21 122.9(8) . . ?
C15 C20 C19 121.9(8) . . ?
C15 C20 O3 118.9(8) . . ?
C19 C20 O3 119.0(8) . . ?
C22 C21 C19 110.4(7) . . ?
C22 C21 H21A 109.6 . . ?
C19 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C19 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C27 118.2(7) . . ?
C23 C22 C21 122.3(10) . . ?
C27 C22 C21 119.3(11) . . ?
C22 C23 C24 121.0(9) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 119.3(9) . . ?
C23 C24 C41 127.0(9) . . ?
C25 C24 C41 113.7(8) . . ?
C24 C25 C26 122.7(8) . . ?
C24 C25 P1 110.0(6) . . ?
C26 C25 P1 127.1(7) . . ?
C25 C26 C27 115.8(9) . . ?
C25 C26 C28 124.2(8) . . ?
C27 C26 C28 119.8(9) . . ?
O4 C27 C22 118.0(9) . . ?
O4 C27 C26 119.8(8) . . ?
C22 C27 C26 122.0(9) . . ?
C1 C28 C26 110.3(8) . . ?
C1 C28 H28A 109.6 . . ?
C26 C28 H28A 109.6 . . ?
C1 C28 H28B 109.6 . . ?
C26 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
O1 C29 C30 113.6(8) . . ?
O1 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
O1 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 110.4(10) . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 C33 114.3(9) . . ?
O2 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
O2 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 112.8(11) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 109.2(10) . . ?
O3 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O3 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 C35 115.2(11) . . ?
C37 C36 H36A 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39B C38 O4 119.2(19) . . ?
O4 C38 C39 107.9(12) . . ?
O4 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O4 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C40 C39 C38 112.0(17) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C40B C39B C38 129(3) . . ?
C40B C39B H39C 105.0 . . ?
C38 C39B H39C 105.0 . . ?
C40B C39B H39D 105.0 . . ?
C38 C39B H39D 105.0 . . ?
H39C C39B H39D 105.8 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42 C41 C46 118.8(9) . . ?
C42 C41 C24 127.9(9) . . ?
C46 C41 C24 113.1(9) . . ?
C43 C42 C41 120.0(10) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 121.1(11) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 119.6(9) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 118.8(9) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C41 121.7(8) . . ?
C45 C46 P1 127.6(7) . . ?
C41 C46 P1 110.8(7) . . ?
C52 C47 C48 121.0(9) . . ?
C52 C47 P1 119.6(8) . . ?
C48 C47 P1 119.3(8) . . ?
C49 C48 C47 118.6(10) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C50 C49 C48 121.5(12) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 119.7(11) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 119.8(12) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 119.4(12) . . ?
C47 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C6 O1 C29 113.3(7) . . ?
C13 O2 C32 114.3(7) . . ?
C20 O3 C35 113.0(8) . . ?
C27 O4 C38 115.4(8) . . ?
C46 P1 C47 106.9(4) . . ?
C46 P1 C25 91.7(4) . . ?
C47 P1 C25 111.9(4) . . ?
C46 P1 Au1 114.9(3) . . ?
C47 P1 Au1 115.2(3) . . ?
C25 P1 Au1 113.9(3) . . ?
P1 Au1 Cl1 176.89(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.3(14) . . . . ?
C28 C1 C2 C3 -177.3(8) . . . . ?
C1 C2 C3 C4 2.8(14) . . . . ?
C2 C3 C4 C5 -3.0(14) . . . . ?
C3 C4 C5 C6 -0.9(13) . . . . ?
C3 C4 C5 C7 174.8(8) . . . . ?
C2 C1 C6 O1 178.0(8) . . . . ?
C28 C1 C6 O1 -3.5(13) . . . . ?
C2 C1 C6 C5 -5.3(14) . . . . ?
C28 C1 C6 C5 173.3(9) . . . . ?
C4 C5 C6 O1 -178.2(8) . . . . ?
C7 C5 C6 O1 6.2(14) . . . . ?
C4 C5 C6 C1 5.1(14) . . . . ?
C7 C5 C6 C1 -170.5(8) . . . . ?
C4 C5 C7 C8 -47.4(11) . . . . ?
C6 C5 C7 C8 128.1(10) . . . . ?
C5 C7 C8 C13 -62.9(11) . . . . ?
C5 C7 C8 C9 108.4(10) . . . . ?
C13 C8 C9 C10 1.2(14) . . . . ?
C7 C8 C9 C10 -170.3(9) . . . . ?
C8 C9 C10 C11 4.9(14) . . . . ?
C9 C10 C11 C12 -5.4(14) . . . . ?
C10 C11 C12 C13 -0.2(15) . . . . ?
C10 C11 C12 C14 170.3(9) . . . . ?
C9 C8 C13 O2 179.0(8) . . . . ?
C7 C8 C13 O2 -9.3(13) . . . . ?
C9 C8 C13 C12 -6.9(14) . . . . ?
C7 C8 C13 C12 164.8(9) . . . . ?
C11 C12 C13 O2 -179.5(8) . . . . ?
C14 C12 C13 O2 9.7(14) . . . . ?
C11 C12 C13 C8 6.4(15) . . . . ?
C14 C12 C13 C8 -164.4(9) . . . . ?
C11 C12 C14 C15 -107.6(11) . . . . ?
C13 C12 C14 C15 62.7(12) . . . . ?
C12 C14 C15 C16 52.0(12) . . . . ?
C12 C14 C15 C20 -126.4(9) . . . . ?
C20 C15 C16 C17 1.3(13) . . . . ?
C14 C15 C16 C17 -177.3(8) . . . . ?
C15 C16 C17 C18 1.2(14) . . . . ?
C16 C17 C18 C19 -0.6(14) . . . . ?
C17 C18 C19 C20 -2.3(14) . . . . ?
C17 C18 C19 C21 175.1(8) . . . . ?
C16 C15 C20 C19 -4.4(13) . . . . ?
C14 C15 C20 C19 174.1(8) . . . . ?
C16 C15 C20 O3 -179.1(8) . . . . ?
C14 C15 C20 O3 -0.6(13) . . . . ?
C18 C19 C20 C15 4.9(13) . . . . ?
C21 C19 C20 C15 -172.4(8) . . . . ?
C18 C19 C20 O3 179.6(8) . . . . ?
C21 C19 C20 O3 2.2(13) . . . . ?
C18 C19 C21 C22 -53.8(11) . . . . ?
C20 C19 C21 C22 123.6(10) . . . . ?
C19 C21 C22 C23 116.0(9) . . . . ?
C19 C21 C22 C27 -59.7(10) . . . . ?
C27 C22 C23 C24 0.7(13) . . . . ?
C21 C22 C23 C24 -175.0(8) . . . . ?
C22 C23 C24 C25 6.2(13) . . . . ?
C22 C23 C24 C41 -176.8(9) . . . . ?
C23 C24 C25 C26 -5.1(14) . . . . ?
C41 C24 C25 C26 177.6(9) . . . . ?
C23 C24 C25 P1 170.5(7) . . . . ?
C41 C24 C25 P1 -6.9(10) . . . . ?
C24 C25 C26 C27 -2.9(14) . . . . ?
P1 C25 C26 C27 -177.6(7) . . . . ?
C24 C25 C26 C28 172.3(8) . . . . ?
P1 C25 C26 C28 -2.5(14) . . . . ?
C23 C22 C27 O4 175.8(7) . . . . ?
C21 C22 C27 O4 -8.4(11) . . . . ?
C23 C22 C27 C26 -9.1(13) . . . . ?
C21 C22 C27 C26 166.7(8) . . . . ?
C25 C26 C27 O4 -175.0(8) . . . . ?
C28 C26 C27 O4 9.7(13) . . . . ?
C25 C26 C27 C22 10.0(13) . . . . ?
C28 C26 C27 C22 -165.3(8) . . . . ?
C2 C1 C28 C26 50.0(11) . . . . ?
C6 C1 C28 C26 -128.5(9) . . . . ?
C25 C26 C28 C1 -116.9(10) . . . . ?
C27 C26 C28 C1 58.0(11) . . . . ?
O1 C29 C30 C31 -174.5(8) . . . . ?
O2 C32 C33 C34 177.7(11) . . . . ?
O3 C35 C36 C37 -60.8(14) . . . . ?
C39B C38 C39 C40 65(6) . . . . ?
O4 C38 C39 C40 -170.4(16) . . . . ?
O4 C38 C39B C40B 171(3) . . . . ?
C39 C38 C39B C40B -126(10) . . . . ?
C23 C24 C41 C42 9.1(17) . . . . ?
C25 C24 C41 C42 -173.8(10) . . . . ?
C23 C24 C41 C46 -175.4(9) . . . . ?
C25 C24 C41 C46 1.7(12) . . . . ?
C46 C41 C42 C43 0.5(17) . . . . ?
C24 C41 C42 C43 175.8(11) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?
C42 C43 C44 C45 2(2) . . . . ?
C43 C44 C45 C46 -1.6(17) . . . . ?
C44 C45 C46 C41 0.5(15) . . . . ?
C44 C45 C46 P1 -179.9(8) . . . . ?
C42 C41 C46 C45 0.1(15) . . . . ?
C24 C41 C46 C45 -175.8(8) . . . . ?
C42 C41 C46 P1 -179.6(8) . . . . ?
C24 C41 C46 P1 4.5(10) . . . . ?
C52 C47 C48 C49 -0.9(15) . . . . ?
P1 C47 C48 C49 -177.5(7) . . . . ?
C47 C48 C49 C50 -0.1(15) . . . . ?
C48 C49 C50 C51 0.7(17) . . . . ?
C49 C50 C51 C52 -0.4(18) . . . . ?
C48 C47 C52 C51 1.2(17) . . . . ?
P1 C47 C52 C51 177.8(9) . . . . ?
C50 C51 C52 C47 -0.5(19) . . . . ?
C1 C6 O1 C29 -104.2(10) . . . . ?
C5 C6 O1 C29 79.0(11) . . . . ?
C30 C29 O1 C6 82.0(10) . . . . ?
C8 C13 O2 C32 -107.2(10) . . . . ?
C12 C13 O2 C32 78.6(11) . . . . ?
C33 C32 O2 C13 85.9(12) . . . . ?
C15 C20 O3 C35 -98.6(10) . . . . ?
C19 C20 O3 C35 86.6(10) . . . . ?
C36 C35 O3 C20 -170.7(9) . . . . ?
C22 C27 O4 C38 -110.2(9) . . . . ?
C26 C27 O4 C38 74.7(11) . . . . ?
C39B C38 O4 C27 101(2) . . . . ?
C39 C38 O4 C27 80.2(14) . . . . ?
C45 C46 P1 C47 59.8(9) . . . . ?
C41 C46 P1 C47 -120.5(7) . . . . ?
C45 C46 P1 C25 173.3(9) . . . . ?
C41 C46 P1 C25 -7.0(7) . . . . ?
C45 C46 P1 Au1 -69.3(9) . . . . ?
C41 C46 P1 Au1 110.4(6) . . . . ?
C52 C47 P1 C46 -143.7(9) . . . . ?
C48 C47 P1 C46 33.0(8) . . . . ?
C52 C47 P1 C25 117.4(9) . . . . ?
C48 C47 P1 C25 -65.9(8) . . . . ?
C52 C47 P1 Au1 -14.7(10) . . . . ?
C48 C47 P1 Au1 162.0(7) . . . . ?
C24 C25 P1 C46 7.9(7) . . . . ?
C26 C25 P1 C46 -176.7(9) . . . . ?
C24 C25 P1 C47 116.9(7) . . . . ?
C26 C25 P1 C47 -67.8(9) . . . . ?
C24 C25 P1 Au1 -110.3(6) . . . . ?
C26 C25 P1 Au1 65.0(9) . . . . ?

_refine_diff_density_max         2.370
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.115

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_dmfe151110
_database_code_depnum_ccdc_archive 'CCDC 1545340'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H61 Au Cl O4 P'
_chemical_formula_sum            'C58 H61 Au Cl O4 P'
_chemical_formula_weight         1085.45

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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                   11.288(5)
_cell_length_b                   11.576(5)
_cell_length_c                   20.999(5)
_cell_angle_alpha                87.574(5)
_cell_angle_beta                 86.443(5)
_cell_angle_gamma                64.980(5)
_cell_volume                     2481.3(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9286
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.94

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    3.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53983
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14382
_reflns_number_gt                12030
_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-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0224P)²+1.5095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14382
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0589
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
C1 C 0.1862(2) 0.0775(2) 0.20534(10) 0.0206(4) Uani 1 1 d . . . . .
C2 C 0.1409(2) 0.2095(2) 0.19804(11) 0.0273(5) Uani 1 1 d . . . . .
H2 H 0.1639 0.2446 0.1601 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0628(2) 0.2895(2) 0.24561(12) 0.0315(5) Uani 1 1 d . . . . .
H3 H 0.0293 0.3793 0.2395 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0331(2) 0.2392(2) 0.30210(12) 0.0294(5) Uani 1 1 d . . . . .
H4 H -0.0168 0.2949 0.3353 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0755(2) 0.1080(2) 0.31092(10) 0.0229(4) Uani 1 1 d . . . . .
C6 C 0.14684(19) 0.02981(19) 0.26058(10) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.0576(2) 0.0490(2) 0.37426(11) 0.0267(5) Uani 1 1 d . . . . .
H7A H 0.0238 -0.0155 0.3674 0.032 Uiso 1 1 calc R U . . .
H7B H -0.0072 0.1156 0.4021 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1871(2) -0.0138(2) 0.40659(10) 0.0229(4) Uani 1 1 d . . . . .
C9 C 0.2576(2) 0.0574(2) 0.41658(11) 0.0289(5) Uani 1 1 d . . . . .
H9 H 0.2209 0.1457 0.4058 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3797(2) 0.0020(2) 0.44181(12) 0.0311(5) Uani 1 1 d . . . . .
H10 H 0.4251 0.0524 0.4497 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4355(2) -0.1276(2) 0.45558(11) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.5208 -0.1661 0.4715 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3689(2) -0.2026(2) 0.44651(10) 0.0224(4) Uani 1 1 d . . . . .
C13 C 0.2433(2) -0.1434(2) 0.42364(9) 0.0212(4) Uani 1 1 d . . . . .
C14 C 0.4366(2) -0.3462(2) 0.45838(11) 0.0262(5) Uani 1 1 d . . . . .
H14A H 0.4520 -0.3642 0.5044 0.031 Uiso 1 1 calc R U . . .
H14B H 0.3800 -0.3864 0.4457 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5659(2) -0.40112(19) 0.42008(11) 0.0248(4) Uani 1 1 d . . . . .
C16 C 0.6846(2) -0.4322(2) 0.44830(12) 0.0312(5) Uani 1 1 d . . . . .
H16 H 0.6867 -0.4318 0.4934 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7994(2) -0.4638(2) 0.41102(13) 0.0333(5) Uani 1 1 d . . . . .
H17 H 0.8803 -0.4888 0.4307 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7961(2) -0.4589(2) 0.34523(12) 0.0306(5) Uani 1 1 d . . . . .
H18 H 0.8744 -0.4753 0.3201 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6802(2) -0.43026(18) 0.31510(11) 0.0247(4) Uani 1 1 d . . . . .
C20 C 0.5675(2) -0.40845(18) 0.35372(10) 0.0223(4) Uani 1 1 d . . . . .
C21 C 0.6704(2) -0.4058(2) 0.24372(11) 0.0270(5) Uani 1 1 d . . . . .
H21A H 0.6208 -0.4492 0.2262 0.032 Uiso 1 1 calc R U . . .
H21B H 0.7591 -0.4402 0.2226 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6007(2) -0.26222(19) 0.23076(10) 0.0226(4) Uani 1 1 d . . . . .
C23 C 0.6484(2) -0.1821(2) 0.25563(10) 0.0228(4) Uani 1 1 d . . . . .
H23 H 0.7248 -0.2178 0.2796 0.027 Uiso 1 1 calc R U . . .
C24 C 0.5868(2) -0.04987(19) 0.24622(10) 0.0203(4) Uani 1 1 d . . . . .
C25 C 0.4700(2) 0.00129(19) 0.21525(10) 0.0202(4) Uani 1 1 d . . . . .
H25 H 0.4239 0.0913 0.2114 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4188(2) -0.07579(19) 0.18973(9) 0.0200(4) Uani 1 1 d . . . . .
C27 C 0.4881(2) -0.2080(2) 0.19576(10) 0.0214(4) Uani 1 1 d . . . . .
C28 C 0.2867(2) -0.0141(2) 0.15917(10) 0.0235(4) Uani 1 1 d . . . . .
H28A H 0.2942 0.0323 0.1195 0.028 Uiso 1 1 calc R U . . .
H28B H 0.2588 -0.0807 0.1479 0.028 Uiso 1 1 calc R U . . .
C29 C 0.0890(2) -0.1379(2) 0.24562(12) 0.0304(5) Uani 1 1 d . . . . .
H29A H 0.0734 -0.1136 0.2001 0.036 Uiso 1 1 calc R U . . .
H29B H 0.0053 -0.0949 0.2707 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1397(3) -0.2793(2) 0.25422(13) 0.0349(5) Uani 1 1 d . . . . .
H30A H 0.1595 -0.3022 0.2995 0.042 Uiso 1 1 calc R U . . .
H30B H 0.2224 -0.3207 0.2282 0.042 Uiso 1 1 calc R U . . .
C31 C 0.0435(3) -0.3297(3) 0.23516(18) 0.0564(9) Uani 1 1 d . . . . .
H31A H -0.0389 -0.2882 0.2604 0.085 Uiso 1 1 calc R U . . .
H31B H 0.0799 -0.4220 0.2430 0.085 Uiso 1 1 calc R U . . .
H31C H 0.0274 -0.3115 0.1897 0.085 Uiso 1 1 calc R U . . .
C32 C 0.1005(2) -0.2214(2) 0.47396(11) 0.0318(5) Uani 1 1 d . . . . .
H32A H 0.0484 -0.1346 0.4904 0.038 Uiso 1 1 calc R U . . .
H32B H 0.1617 -0.2721 0.5068 0.038 Uiso 1 1 calc R U . . .
C33 C 0.0109(3) -0.2830(2) 0.46013(14) 0.0384(6) Uani 1 1 d . . . . .
H33A H -0.0265 -0.3021 0.5009 0.046 Uiso 1 1 calc R U . . .
H33B H 0.0625 -0.3647 0.4384 0.046 Uiso 1 1 calc R U . . .
C34 C -0.0996(3) -0.1992(3) 0.41876(16) 0.0485(7) Uani 1 1 d . . . . .
H34A H -0.1507 -0.1178 0.4399 0.073 Uiso 1 1 calc R U . . .
H34B H -0.1563 -0.2420 0.4122 0.073 Uiso 1 1 calc R U . . .
H34C H -0.0633 -0.1834 0.3774 0.073 Uiso 1 1 calc R U . . .
C35 C 0.4427(2) -0.4950(2) 0.30278(12) 0.0312(5) Uani 1 1 d . . . . .
H35A H 0.5317 -0.5611 0.2925 0.037 Uiso 1 1 calc R U . . .
H35B H 0.3939 -0.4729 0.2632 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3748(3) -0.5473(3) 0.35159(13) 0.0375(6) Uani 1 1 d . . . . .
H36A H 0.2931 -0.4770 0.3680 0.045 Uiso 1 1 calc R U . . .
H36B H 0.4318 -0.5844 0.3879 0.045 Uiso 1 1 calc R U . . .
C37 C 0.3417(3) -0.6500(3) 0.32365(17) 0.0523(8) Uani 1 1 d . . . . .
H37A H 0.2833 -0.6130 0.2884 0.078 Uiso 1 1 calc R U . . .
H37B H 0.2982 -0.6824 0.3569 0.078 Uiso 1 1 calc R U . . .
H37C H 0.4225 -0.7202 0.3078 0.078 Uiso 1 1 calc R U . . .
C38 C 0.4861(3) -0.3009(2) 0.09989(11) 0.0360(6) Uani 1 1 d . . . . .
H38A H 0.5825 -0.3490 0.0957 0.043 Uiso 1 1 calc R U . . .
H38B H 0.4623 -0.2159 0.0794 0.043 Uiso 1 1 calc R U . . .
C39 C 0.4216(3) -0.3710(3) 0.06759(13) 0.0487(8) Uani 1 1 d . . . . .
H39A H 0.4449 -0.4549 0.0892 0.058 Uiso 1 1 calc R U . . .
H39B H 0.4570 -0.3869 0.0229 0.058 Uiso 1 1 calc R U . . .
C40 C 0.2737(4) -0.3010(3) 0.06751(16) 0.0597(9) Uani 1 1 d . . . . .
H40A H 0.2376 -0.2841 0.1115 0.089 Uiso 1 1 calc R U . . .
H40B H 0.2384 -0.3535 0.0471 0.089 Uiso 1 1 calc R U . . .
H40C H 0.2495 -0.2201 0.0438 0.089 Uiso 1 1 calc R U . . .
C41 C 0.64322(19) 0.03351(19) 0.27171(10) 0.0204(4) Uani 1 1 d . . . . .
C42 C 0.6439(2) 0.0436(2) 0.33747(11) 0.0282(5) Uani 1 1 d . . . . .
H42 H 0.6122 -0.0055 0.3649 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6898(2) 0.1237(2) 0.36395(11) 0.0309(5) Uani 1 1 d . . . . .
H43 H 0.6871 0.1308 0.4090 0.037 Uiso 1 1 calc R U . . .
C44 C 0.7394(2) 0.1930(2) 0.32474(11) 0.0276(5) Uani 1 1 d . . . . .
H44 H 0.7697 0.2490 0.3427 0.033 Uiso 1 1 calc R U . . .
C45 C 0.7449(2) 0.1810(2) 0.25894(11) 0.0251(4) Uani 1 1 d . . . . .
H45 H 0.7822 0.2264 0.2322 0.030 Uiso 1 1 calc R U . . .
C46 C 0.6961(2) 0.10281(19) 0.23174(10) 0.0198(4) Uani 1 1 d . . . . .
C47 C 0.5451(2) 0.1835(2) 0.11725(10) 0.0269(5) Uani 1 1 d . . . . .
C48 C 0.4628(2) 0.2946(2) 0.14763(12) 0.0335(5) Uani 1 1 d . . . . .
H48 H 0.4896 0.3187 0.1850 0.040 Uiso 1 1 calc R U . . .
C49 C 0.3414(3) 0.3713(3) 0.12414(14) 0.0422(6) Uani 1 1 d . . . . .
H49 H 0.2853 0.4473 0.1455 0.051 Uiso 1 1 calc R U . . .
C50 C 0.3023(3) 0.3367(3) 0.06937(15) 0.0489(8) Uani 1 1 d . . . . .
H50 H 0.2199 0.3895 0.0528 0.059 Uiso 1 1 calc R U . . .
C51 C 0.3830(3) 0.2259(3) 0.03940(13) 0.0475(8) Uani 1 1 d . . . . .
H51 H 0.3555 0.2017 0.0024 0.057 Uiso 1 1 calc R U . . .
C52 C 0.5042(3) 0.1490(3) 0.06252(12) 0.0372(6) Uani 1 1 d . . . . .
H52 H 0.5596 0.0727 0.0412 0.045 Uiso 1 1 calc R U . . .
C53 C 0.8094(2) 0.1597(2) 0.11136(10) 0.0269(5) Uani 1 1 d . . . . .
C54 C 0.7663(3) 0.2921(2) 0.11150(12) 0.0344(5) Uani 1 1 d . . . . .
H54 H 0.6825 0.3443 0.1301 0.041 Uiso 1 1 calc R U . . .
C55 C 0.8458(3) 0.3474(3) 0.08453(13) 0.0414(6) Uani 1 1 d . . . . .
H55 H 0.8174 0.4371 0.0859 0.050 Uiso 1 1 calc R U . . .
C56 C 0.9655(3) 0.2727(3) 0.05593(12) 0.0433(7) Uani 1 1 d . . . . .
H56 H 1.0186 0.3112 0.0366 0.052 Uiso 1 1 calc R U . . .
C57 C 1.0085(3) 0.1421(3) 0.05517(13) 0.0414(6) Uani 1 1 d . . . . .
H57 H 1.0914 0.0908 0.0354 0.050 Uiso 1 1 calc R U . . .
C58 C 0.9311(2) 0.0854(2) 0.08327(11) 0.0322(5) Uani 1 1 d . . . . .
H58 H 0.9618 -0.0047 0.0832 0.039 Uiso 1 1 calc R U . . .
O1 O 0.18608(14) -0.10024(13) 0.26740(7) 0.0228(3) Uani 1 1 d . . . . .
O2 O 0.17255(15) -0.21477(14) 0.41623(7) 0.0242(3) Uani 1 1 d . . . . .
O3 O 0.45186(14) -0.38295(14) 0.32529(7) 0.0258(3) Uani 1 1 d . . . . .
O4 O 0.44358(16) -0.28675(14) 0.16663(7) 0.0261(3) Uani 1 1 d . . . . .
P1 P 0.70726(6) 0.08329(5) 0.14512(3) 0.02195(11) Uani 1 1 d . . . . .
Cl1 Cl 0.85643(6) -0.32932(6) 0.08807(3) 0.03522(13) Uani 1 1 d . . . . .
Au1 Au 0.78058(2) -0.12072(2) 0.11710(2) 0.02853(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
C1 C6 1.392(3) . ?
C1 C2 1.396(3) . ?
C1 C28 1.511(3) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 C7 1.511(3) . ?
C6 O1 1.382(2) . ?
C7 C8 1.520(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.394(3) . ?
C8 C13 1.400(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(3) . ?
C12 C14 1.524(3) . ?
C13 O2 1.390(2) . ?
C14 C15 1.515(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.395(3) . ?
C15 C20 1.398(3) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(3) . ?
C19 C21 1.516(3) . ?
C20 O3 1.380(3) . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.386(3) . ?
C22 C27 1.397(3) . ?
C23 C24 1.399(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 C41 1.493(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(3) . ?
C26 C28 1.526(3) . ?
C27 O4 1.389(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O1 1.443(3) . ?
C29 C30 1.495(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.513(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O2 1.435(3) . ?
C32 C33 1.510(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.513(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O3 1.445(3) . ?
C35 C36 1.499(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.536(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O4 1.446(3) . ?
C38 C39 1.502(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.517(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.392(3) . ?
C41 C46 1.410(3) . ?
C42 C43 1.387(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(3) . ?
C45 H45 0.9500 . ?
C46 P1 1.833(2) . ?
C47 C48 1.382(4) . ?
C47 C52 1.398(3) . ?
C47 P1 1.821(2) . ?
C48 C49 1.388(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.370(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.384(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.385(3) . ?
C53 C54 1.398(3) . ?
C53 P1 1.823(2) . ?
C54 C55 1.389(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
P1 Au1 2.2388(11) . ?
Cl1 Au1 2.2906(11) . ?

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
C6 C1 C2 118.1(2) . . ?
C6 C1 C28 119.34(18) . . ?
C2 C1 C28 122.2(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 117.7(2) . . ?
C4 C5 C7 122.3(2) . . ?
C6 C5 C7 119.74(19) . . ?
O1 C6 C1 118.93(18) . . ?
O1 C6 C5 118.75(18) . . ?
C1 C6 C5 122.22(19) . . ?
C5 C7 C8 110.22(18) . . ?
C5 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C5 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C13 117.9(2) . . ?
C9 C8 C7 119.5(2) . . ?
C13 C8 C7 122.48(19) . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 118.1(2) . . ?
C11 C12 C14 119.7(2) . . ?
C13 C12 C14 122.06(19) . . ?
O2 C13 C12 119.52(19) . . ?
O2 C13 C8 118.77(19) . . ?
C12 C13 C8 121.70(19) . . ?
C15 C14 C12 109.62(18) . . ?
C15 C14 H14A 109.7 . . ?
C12 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C12 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C20 118.1(2) . . ?
C16 C15 C14 121.6(2) . . ?
C20 C15 C14 119.9(2) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 117.7(2) . . ?
C18 C19 C21 121.8(2) . . ?
C20 C19 C21 120.0(2) . . ?
O3 C20 C15 118.79(19) . . ?
O3 C20 C19 119.07(19) . . ?
C15 C20 C19 121.9(2) . . ?
C19 C21 C22 109.13(17) . . ?
C19 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
C19 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C23 C22 C27 118.46(19) . . ?
C23 C22 C21 119.3(2) . . ?
C27 C22 C21 122.2(2) . . ?
C22 C23 C24 121.5(2) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 118.37(19) . . ?
C25 C24 C41 121.33(18) . . ?
C23 C24 C41 120.25(18) . . ?
C24 C25 C26 121.67(19) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C27 118.41(19) . . ?
C25 C26 C28 119.31(18) . . ?
C27 C26 C28 122.20(18) . . ?
O4 C27 C22 119.53(18) . . ?
O4 C27 C26 119.27(19) . . ?
C22 C27 C26 121.20(19) . . ?
C1 C28 C26 109.53(17) . . ?
C1 C28 H28A 109.8 . . ?
C26 C28 H28A 109.8 . . ?
C1 C28 H28B 109.8 . . ?
C26 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
O1 C29 C30 107.70(18) . . ?
O1 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
O1 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C29 C30 C31 112.6(2) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 C33 109.0(2) . . ?
O2 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
O2 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C32 C33 C34 112.5(2) . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 111.65(19) . . ?
O3 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
O3 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 111.8(2) . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C38 C39 109.2(2) . . ?
O4 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
O4 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 C40 114.1(2) . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.43(19) . . ?
C42 C41 C24 118.94(19) . . ?
C46 C41 C24 122.63(18) . . ?
C43 C42 C41 121.6(2) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.9(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.7(2) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 119.49(19) . . ?
C45 C46 P1 120.78(16) . . ?
C41 C46 P1 119.65(15) . . ?
C48 C47 C52 119.0(2) . . ?
C48 C47 P1 121.86(18) . . ?
C52 C47 P1 119.1(2) . . ?
C47 C48 C49 120.6(2) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C50 119.8(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 119.8(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 120.0(3) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C58 C53 C54 119.1(2) . . ?
C58 C53 P1 119.34(18) . . ?
C54 C53 P1 121.55(19) . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 120.1(2) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C58 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C53 C58 C57 120.3(2) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C6 O1 C29 111.33(15) . . ?
C13 O2 C32 111.80(16) . . ?
C20 O3 C35 113.88(16) . . ?
C27 O4 C38 110.35(16) . . ?
C47 P1 C53 104.05(11) . . ?
C47 P1 C46 106.12(10) . . ?
C53 P1 C46 106.97(10) . . ?
C47 P1 Au1 113.25(8) . . ?
C53 P1 Au1 112.93(8) . . ?
C46 P1 Au1 112.84(7) . . ?
P1 Au1 Cl1 179.69(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.2(3) . . . . ?
C28 C1 C2 C3 -171.2(2) . . . . ?
C1 C2 C3 C4 2.6(3) . . . . ?
C2 C3 C4 C5 -3.3(4) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 C7 173.3(2) . . . . ?
C2 C1 C6 O1 177.23(18) . . . . ?
C28 C1 C6 O1 -9.2(3) . . . . ?
C2 C1 C6 C5 -6.6(3) . . . . ?
C28 C1 C6 C5 166.96(19) . . . . ?
C4 C5 C6 O1 -177.81(18) . . . . ?
C7 C5 C6 O1 7.7(3) . . . . ?
C4 C5 C6 C1 6.0(3) . . . . ?
C7 C5 C6 C1 -168.43(19) . . . . ?
C4 C5 C7 C8 -105.1(2) . . . . ?
C6 C5 C7 C8 69.1(3) . . . . ?
C5 C7 C8 C9 54.4(3) . . . . ?
C5 C7 C8 C13 -121.7(2) . . . . ?
C13 C8 C9 C10 0.7(3) . . . . ?
C7 C8 C9 C10 -175.6(2) . . . . ?
C8 C9 C10 C11 2.2(4) . . . . ?
C9 C10 C11 C12 -2.2(4) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C10 C11 C12 C14 176.3(2) . . . . ?
C11 C12 C13 O2 -177.73(18) . . . . ?
C14 C12 C13 O2 5.4(3) . . . . ?
C11 C12 C13 C8 3.6(3) . . . . ?
C14 C12 C13 C8 -173.25(19) . . . . ?
C9 C8 C13 O2 177.67(19) . . . . ?
C7 C8 C13 O2 -6.2(3) . . . . ?
C9 C8 C13 C12 -3.7(3) . . . . ?
C7 C8 C13 C12 172.52(19) . . . . ?
C11 C12 C14 C15 -53.7(3) . . . . ?
C13 C12 C14 C15 123.1(2) . . . . ?
C12 C14 C15 C16 101.5(2) . . . . ?
C12 C14 C15 C20 -71.3(3) . . . . ?
C20 C15 C16 C17 2.9(3) . . . . ?
C14 C15 C16 C17 -170.1(2) . . . . ?
C15 C16 C17 C18 3.0(3) . . . . ?
C16 C17 C18 C19 -4.0(3) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C17 C18 C19 C21 171.1(2) . . . . ?
C16 C15 C20 O3 177.44(18) . . . . ?
C14 C15 C20 O3 -9.5(3) . . . . ?
C16 C15 C20 C19 -8.0(3) . . . . ?
C14 C15 C20 C19 165.05(19) . . . . ?
C18 C19 C20 O3 -178.44(18) . . . . ?
C21 C19 C20 O3 9.5(3) . . . . ?
C18 C19 C20 C15 7.0(3) . . . . ?
C21 C19 C20 C15 -165.07(19) . . . . ?
C18 C19 C21 C22 -102.1(2) . . . . ?
C20 C19 C21 C22 69.7(3) . . . . ?
C19 C21 C22 C23 54.6(3) . . . . ?
C19 C21 C22 C27 -123.9(2) . . . . ?
C27 C22 C23 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 -178.72(19) . . . . ?
C22 C23 C24 C25 4.8(3) . . . . ?
C22 C23 C24 C41 -177.87(19) . . . . ?
C23 C24 C25 C26 -4.6(3) . . . . ?
C41 C24 C25 C26 178.05(19) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C24 C25 C26 C28 176.92(19) . . . . ?
C23 C22 C27 O4 175.56(18) . . . . ?
C21 C22 C27 O4 -5.9(3) . . . . ?
C23 C22 C27 C26 -4.8(3) . . . . ?
C21 C22 C27 C26 173.72(19) . . . . ?
C25 C26 C27 O4 -175.41(18) . . . . ?
C28 C26 C27 O4 7.7(3) . . . . ?
C25 C26 C27 C22 4.9(3) . . . . ?
C28 C26 C27 C22 -172.01(18) . . . . ?
C6 C1 C28 C26 -68.2(2) . . . . ?
C2 C1 C28 C26 105.1(2) . . . . ?
C25 C26 C28 C1 -52.8(2) . . . . ?
C27 C26 C28 C1 124.1(2) . . . . ?
O1 C29 C30 C31 177.9(2) . . . . ?
O2 C32 C33 C34 -69.2(3) . . . . ?
O3 C35 C36 C37 169.3(2) . . . . ?
O4 C38 C39 C40 63.3(3) . . . . ?
C25 C24 C41 C42 110.2(2) . . . . ?
C23 C24 C41 C42 -67.0(3) . . . . ?
C25 C24 C41 C46 -69.8(3) . . . . ?
C23 C24 C41 C46 113.0(2) . . . . ?
C46 C41 C42 C43 2.8(3) . . . . ?
C24 C41 C42 C43 -177.2(2) . . . . ?
C41 C42 C43 C44 -1.7(3) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C43 C44 C45 C46 2.5(3) . . . . ?
C44 C45 C46 C41 -1.3(3) . . . . ?
C44 C45 C46 P1 -178.32(17) . . . . ?
C42 C41 C46 C45 -1.3(3) . . . . ?
C24 C41 C46 C45 178.72(19) . . . . ?
C42 C41 C46 P1 175.77(16) . . . . ?
C24 C41 C46 P1 -4.3(3) . . . . ?
C52 C47 C48 C49 -0.3(3) . . . . ?
P1 C47 C48 C49 177.90(19) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
C48 C49 C50 C51 1.0(4) . . . . ?
C49 C50 C51 C52 -1.0(4) . . . . ?
C50 C51 C52 C47 0.4(4) . . . . ?
C48 C47 C52 C51 0.2(3) . . . . ?
P1 C47 C52 C51 -177.98(19) . . . . ?
C58 C53 C54 C55 -0.9(4) . . . . ?
P1 C53 C54 C55 -179.04(19) . . . . ?
C53 C54 C55 C56 1.9(4) . . . . ?
C54 C55 C56 C57 -1.5(4) . . . . ?
C55 C56 C57 C58 0.0(4) . . . . ?
C54 C53 C58 C57 -0.6(3) . . . . ?
P1 C53 C58 C57 177.63(18) . . . . ?
C56 C57 C58 C53 1.0(4) . . . . ?
C1 C6 O1 C29 -93.7(2) . . . . ?
C5 C6 O1 C29 90.1(2) . . . . ?
C30 C29 O1 C6 179.55(19) . . . . ?
C12 C13 O2 C32 87.0(2) . . . . ?
C8 C13 O2 C32 -94.2(2) . . . . ?
C33 C32 O2 C13 171.69(18) . . . . ?
C15 C20 O3 C35 -106.3(2) . . . . ?
C19 C20 O3 C35 79.0(2) . . . . ?
C36 C35 O3 C20 93.7(2) . . . . ?
C22 C27 O4 C38 -98.5(2) . . . . ?
C26 C27 O4 C38 81.9(2) . . . . ?
C39 C38 O4 C27 -172.2(2) . . . . ?
C48 C47 P1 C53 -82.0(2) . . . . ?
C52 C47 P1 C53 96.15(19) . . . . ?
C48 C47 P1 C46 30.7(2) . . . . ?
C52 C47 P1 C46 -151.18(18) . . . . ?
C48 C47 P1 Au1 154.99(17) . . . . ?
C52 C47 P1 Au1 -26.9(2) . . . . ?
C58 C53 P1 C47 -135.36(19) . . . . ?
C54 C53 P1 C47 42.8(2) . . . . ?
C58 C53 P1 C46 112.58(19) . . . . ?
C54 C53 P1 C46 -69.3(2) . . . . ?
C58 C53 P1 Au1 -12.1(2) . . . . ?
C54 C53 P1 Au1 165.99(17) . . . . ?
C45 C46 P1 C47 -102.10(18) . . . . ?
C41 C46 P1 C47 80.92(18) . . . . ?
C45 C46 P1 C53 8.5(2) . . . . ?
C41 C46 P1 C53 -168.45(16) . . . . ?
C45 C46 P1 Au1 133.32(16) . . . . ?
C41 C46 P1 Au1 -43.66(18) . . . . ?

_refine_diff_density_max         1.810
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_dmfe170330
_database_code_depnum_ccdc_archive 'CCDC 1545341'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H63 Cl N O4 P Pd'
_chemical_formula_sum            'C62 H63 Cl N O4 P Pd'
_chemical_formula_weight         1058.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   9.8908(7)
_cell_length_b                   19.6964(14)
_cell_length_c                   27.456(2)
_cell_angle_alpha                94.474(2)
_cell_angle_beta                 90.746(2)
_cell_angle_gamma                91.791(2)
_cell_volume                     5329.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.04

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.477
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  triumph
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71514
_diffrn_reflns_av_unetI/netI     0.1328
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.228
_diffrn_reflns_theta_max         28.097
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             25707
_reflns_number_gt                15303
_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-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0537P)²+15.5771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25707
_refine_ls_number_parameters     1298
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.1776
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.060
_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
C1 C 0.0415(5) 1.1132(3) 0.70112(18) 0.0215(11) Uani 1 1 d . . . . .
C2 C 0.0942(5) 1.0493(3) 0.68595(18) 0.0205(11) Uani 1 1 d . . . . .
C3 C 0.1797(5) 1.0149(3) 0.71584(18) 0.0209(11) Uani 1 1 d . . . . .
C4 C 0.2192(5) 1.0489(3) 0.76051(18) 0.0244(12) Uani 1 1 d . . . . .
C5 C 0.1642(6) 1.1107(3) 0.77807(19) 0.0274(13) Uani 1 1 d . . . . .
C6 C 0.0729(5) 1.1411(3) 0.74835(19) 0.0258(12) Uani 1 1 d . . . . .
H6 H 0.0309 1.1816 0.7604 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2237(6) 0.9433(3) 0.7034(2) 0.0275(13) Uani 1 1 d . . . . .
H7A H 0.3237 0.9425 0.7045 0.033 Uiso 1 1 calc R U . . .
H7B H 0.1929 0.9279 0.6698 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1656(6) 0.8949(3) 0.7392(2) 0.0266(13) Uani 1 1 d . . . . .
C9 C 0.0272(6) 0.8927(3) 0.7463(2) 0.0374(15) Uani 1 1 d . . . . .
H9 H -0.0296 0.9192 0.7277 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0297(7) 0.8522(4) 0.7804(3) 0.0463(18) Uani 1 1 d . . . . .
H10 H -0.1250 0.8495 0.7840 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0527(7) 0.8161(4) 0.8087(3) 0.0463(18) Uani 1 1 d . . . . .
H11 H 0.0141 0.7901 0.8331 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1915(7) 0.8170(3) 0.8022(2) 0.0344(14) Uani 1 1 d . . . . .
C13 C 0.2465(6) 0.8553(3) 0.7666(2) 0.0283(13) Uani 1 1 d . . . . .
C14 C 0.2821(8) 0.7803(3) 0.8369(2) 0.0440(17) Uani 1 1 d . . . . .
H14A H 0.2643 0.7305 0.8320 0.053 Uiso 1 1 calc R U . . .
H14B H 0.3785 0.7898 0.8299 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2521(8) 0.8053(4) 0.8892(2) 0.0461(17) Uani 1 1 d . . . . .
C16 C 0.1699(8) 0.7673(4) 0.9186(3) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.1431 0.7219 0.9077 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1266(10) 0.7945(5) 0.9635(3) 0.074(3) Uani 1 1 d . . . . .
H17 H 0.0758 0.7670 0.9841 0.089 Uiso 1 1 calc R U . . .
C18 C 0.1578(9) 0.8621(4) 0.9784(3) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.1226 0.8815 1.0082 0.075 Uiso 1 1 calc R U . . .
C19 C 0.2397(8) 0.9019(4) 0.9504(2) 0.0460(18) Uani 1 1 d . . . . .
C20 C 0.2918(7) 0.8713(4) 0.9073(2) 0.0425(17) Uani 1 1 d . . . . .
C21 C 0.2600(8) 0.9776(4) 0.9629(2) 0.0486(18) Uani 1 1 d . . . . .
H21A H 0.3557 0.9913 0.9580 0.058 Uiso 1 1 calc R U . . .
H21B H 0.2387 0.9888 0.9977 0.058 Uiso 1 1 calc R U . . .
C22 C 0.1689(7) 1.0167(4) 0.9308(2) 0.0391(16) Uani 1 1 d . . . . .
C23 C 0.0313(7) 1.0026(4) 0.9288(2) 0.0488(19) Uani 1 1 d . . . . .
H23 H -0.0064 0.9706 0.9495 0.059 Uiso 1 1 calc R U . . .
C24 C -0.0533(8) 1.0340(4) 0.8974(2) 0.0492(19) Uani 1 1 d . . . . .
H24 H -0.1482 1.0249 0.8976 0.059 Uiso 1 1 calc R U . . .
C25 C -0.0001(7) 1.0782(4) 0.8661(2) 0.0388(16) Uani 1 1 d . . . . .
H25 H -0.0578 1.0981 0.8436 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1377(6) 1.0943(3) 0.8670(2) 0.0320(14) Uani 1 1 d . . . . .
C27 C 0.2198(6) 1.0650(3) 0.9002(2) 0.0330(14) Uani 1 1 d . . . . .
C28 C 0.1959(6) 1.1397(3) 0.8295(2) 0.0328(14) Uani 1 1 d . . . . .
H28A H 0.1579 1.1856 0.8346 0.039 Uiso 1 1 calc R U . . .
H28B H 0.2952 1.1446 0.8343 0.039 Uiso 1 1 calc R U . . .
C29 C 0.450(2) 1.0326(13) 0.7730(7) 0.077(3) Uani 0.5 1 d . . P A 1
H29A H 0.4565 1.0139 0.7386 0.092 Uiso 0.5 1 calc R U P A 1
H29B H 0.4647 1.0826 0.7734 0.092 Uiso 0.5 1 calc R U P A 1
C30 C 0.5512(16) 1.0074(11) 0.7991(6) 0.077(3) Uani 0.5 1 d . . P A 1
H30A H 0.5399 0.9571 0.7968 0.092 Uiso 0.5 1 calc R U P A 1
H30B H 0.5410 1.0237 0.8338 0.092 Uiso 0.5 1 calc R U P A 1
C31 C 0.6942(16) 1.0256(11) 0.7839(7) 0.068(5) Uani 0.5 1 d . . P A 1
H31A H 0.7018 1.0168 0.7484 0.102 Uiso 0.5 1 calc R U P A 1
H31B H 0.7585 0.9978 0.8003 0.102 Uiso 0.5 1 calc R U P A 1
H31C H 0.7145 1.0740 0.7932 0.102 Uiso 0.5 1 calc R U P A 1
C29B C 0.4429(18) 1.0486(14) 0.7946(6) 0.077(3) Uani 0.5 1 d D . P A 2
H29C H 0.4834 1.0359 0.8256 0.092 Uiso 0.5 1 calc R U P A 2
H29D H 0.4362 1.0988 0.7969 0.092 Uiso 0.5 1 calc R U P A 2
C30B C 0.5329(15) 1.0291(11) 0.7553(6) 0.077(3) Uani 0.5 1 d D . P A 2
H30C H 0.4932 1.0405 0.7238 0.092 Uiso 0.5 1 calc R U P A 2
H30D H 0.5454 0.9793 0.7536 0.092 Uiso 0.5 1 calc R U P A 2
C31B C 0.6714(15) 1.0674(11) 0.7643(7) 0.068(5) Uani 0.5 1 d D . P A 2
H31D H 0.6582 1.1166 0.7668 0.102 Uiso 0.5 1 calc R U P A 2
H31E H 0.7313 1.0555 0.7370 0.102 Uiso 0.5 1 calc R U P A 2
H31F H 0.7124 1.0542 0.7947 0.102 Uiso 0.5 1 calc R U P A 2
C32 C 0.4302(7) 0.8034(4) 0.7269(2) 0.0409(16) Uani 1 1 d . . . . .
H32A H 0.3928 0.8083 0.6937 0.049 Uiso 1 1 calc R U . . .
H32B H 0.3976 0.7589 0.7374 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5804(8) 0.8057(4) 0.7256(3) 0.057(2) Uani 1 1 d . . . . .
H33A H 0.6169 0.8056 0.7594 0.068 Uiso 1 1 calc R U . . .
H33B H 0.6117 0.8487 0.7124 0.068 Uiso 1 1 calc R U . . .
C34 C 0.6350(10) 0.7460(5) 0.6946(3) 0.084(3) Uani 1 1 d . . . . .
H34A H 0.6169 0.7039 0.7105 0.125 Uiso 1 1 calc R U . . .
H34B H 0.7328 0.7528 0.6910 0.125 Uiso 1 1 calc R U . . .
H34C H 0.5908 0.7427 0.6623 0.125 Uiso 1 1 calc R U . . .
C35 C 0.5207(13) 0.9141(7) 0.9018(5) 0.062(3) Uani 0.65 1 d . . P B 1
H35A H 0.5150 0.9199 0.9379 0.075 Uiso 0.65 1 calc R U P B 1
H35B H 0.5687 0.9549 0.8908 0.075 Uiso 0.65 1 calc R U P B 1
C36 C 0.5999(14) 0.8517(8) 0.8874(5) 0.072(4) Uani 0.65 1 d . . P B 1
H36A H 0.5558 0.8117 0.9010 0.086 Uiso 0.65 1 calc R U P B 1
H36B H 0.5979 0.8436 0.8513 0.086 Uiso 0.65 1 calc R U P B 1
C37 C 0.743(3) 0.8580(17) 0.9048(7) 0.082(5) Uani 0.65 1 d . . P B 1
H37A H 0.7923 0.8910 0.8861 0.123 Uiso 0.65 1 calc R U P B 1
H37B H 0.7846 0.8136 0.9001 0.123 Uiso 0.65 1 calc R U P B 1
H37C H 0.7460 0.8737 0.9395 0.123 Uiso 0.65 1 calc R U P B 1
C35B C 0.510(3) 0.8851(15) 0.8752(9) 0.062(3) Uani 0.35 1 d D . P B 2
H35C H 0.5513 0.9025 0.8458 0.075 Uiso 0.35 1 calc R U P B 2
H35D H 0.5053 0.8347 0.8707 0.075 Uiso 0.35 1 calc R U P B 2
C36B C 0.596(3) 0.9076(15) 0.9199(9) 0.072(4) Uani 0.35 1 d D . P B 2
H36C H 0.5427 0.9009 0.9494 0.086 Uiso 0.35 1 calc R U P B 2
H36D H 0.6178 0.9570 0.9195 0.086 Uiso 0.35 1 calc R U P B 2
C37B C 0.730(6) 0.870(4) 0.9241(14) 0.082(5) Uani 0.35 1 d . . P B 2
H37D H 0.7105 0.8219 0.9280 0.123 Uiso 0.35 1 calc R U P B 2
H37E H 0.7823 0.8903 0.9525 0.123 Uiso 0.35 1 calc R U P B 2
H37F H 0.7828 0.8746 0.8945 0.123 Uiso 0.35 1 calc R U P B 2
C38 C 0.3898(8) 1.1383(5) 0.9378(3) 0.065(2) Uani 1 1 d . . . . .
H38A H 0.3496 1.1299 0.9698 0.078 Uiso 1 1 calc R U . . .
H38B H 0.3518 1.1803 0.9266 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5384(10) 1.1468(6) 0.9433(4) 0.109(4) Uani 1 1 d D . . . .
H39A H 0.5752 1.1033 0.9526 0.131 Uiso 0.7 1 calc R U P C 1
H39B H 0.5593 1.1818 0.9705 0.131 Uiso 0.7 1 calc R U P C 1
H39C H 0.5805 1.1390 0.9110 0.131 Uiso 0.3 1 calc R U P D 2
H39D H 0.5724 1.1124 0.9645 0.131 Uiso 0.3 1 calc R U P D 2
C40 C 0.6090(16) 1.1671(8) 0.8988(5) 0.108(5) Uani 0.7 1 d D . P E 1
H40A H 0.6053 1.1288 0.8738 0.162 Uiso 0.7 1 calc R U P E 1
H40B H 0.7036 1.1797 0.9071 0.162 Uiso 0.7 1 calc R U P E 1
H40C H 0.5644 1.2061 0.8864 0.162 Uiso 0.7 1 calc R U P E 1
C40B C 0.579(4) 1.2177(19) 0.9655(13) 0.108(5) Uani 0.3 1 d . . P E 2
H40D H 0.4977 1.2443 0.9711 0.162 Uiso 0.3 1 calc R U P E 2
H40E H 0.6384 1.2403 0.9431 0.162 Uiso 0.3 1 calc R U P E 2
H40F H 0.6268 1.2142 0.9967 0.162 Uiso 0.3 1 calc R U P E 2
C41 C -0.0456(5) 1.1419(3) 0.66428(19) 0.0237(12) Uani 1 1 d . . . . .
C42 C -0.1119(6) 1.2033(3) 0.6688(2) 0.0305(13) Uani 1 1 d . . . . .
H42 H -0.1031 1.2326 0.6979 0.037 Uiso 1 1 calc R U . . .
C43 C -0.1916(6) 1.2208(4) 0.6297(2) 0.0392(16) Uani 1 1 d . . . . .
H43 H -0.2365 1.2628 0.6323 0.047 Uiso 1 1 calc R U . . .
C44 C -0.2067(6) 1.1785(3) 0.5873(2) 0.0311(14) Uani 1 1 d . . . . .
H44 H -0.2632 1.1911 0.5615 0.037 Uiso 1 1 calc R U . . .
C45 C -0.1397(5) 1.1178(3) 0.5823(2) 0.0277(13) Uani 1 1 d . . . . .
H45 H -0.1496 1.0885 0.5533 0.033 Uiso 1 1 calc R U . . .
C46 C -0.0574(5) 1.1003(3) 0.62079(18) 0.0211(11) Uani 1 1 d . . . . .
C47 C 0.1954(5) 1.0481(3) 0.58883(19) 0.0205(11) Uani 1 1 d . . . . .
C48 C 0.3120(5) 1.0757(3) 0.6114(2) 0.0300(13) Uani 1 1 d . . . . .
H48 H 0.3141 1.0849 0.6459 0.036 Uiso 1 1 calc R U . . .
C49 C 0.4269(6) 1.0903(3) 0.5848(2) 0.0363(15) Uani 1 1 d . . . . .
H49 H 0.5060 1.1099 0.6009 0.044 Uiso 1 1 calc R U . . .
C50 C 0.4244(7) 1.0761(3) 0.5345(3) 0.0425(17) Uani 1 1 d . . . . .
H50 H 0.5034 1.0840 0.5161 0.051 Uiso 1 1 calc R U . . .
C51 C 0.3081(7) 1.0506(3) 0.5114(2) 0.0395(16) Uani 1 1 d . . . . .
H51 H 0.3059 1.0428 0.4768 0.047 Uiso 1 1 calc R U . . .
C52 C 0.1935(6) 1.0361(3) 0.53770(19) 0.0288(13) Uani 1 1 d . . . . .
H52 H 0.1137 1.0181 0.5212 0.035 Uiso 1 1 calc R U . . .
C53 C -0.1608(6) 0.7769(3) 0.5727(2) 0.0317(14) Uani 1 1 d . . . . .
H53 H -0.0700 0.7625 0.5710 0.038 Uiso 1 1 calc R U . . .
C54 C -0.2664(6) 0.7320(3) 0.5536(2) 0.0357(15) Uani 1 1 d . . . . .
H54 H -0.2465 0.6872 0.5408 0.043 Uiso 1 1 calc R U . . .
C55 C -0.3963(6) 0.7526(3) 0.5535(2) 0.0351(15) Uani 1 1 d . . . . .
H55 H -0.4664 0.7237 0.5387 0.042 Uiso 1 1 calc R U . . .
C56 C -0.4262(5) 0.8176(3) 0.5758(2) 0.0271(13) Uani 1 1 d . . . . .
C57 C -0.5549(6) 0.8454(3) 0.5766(2) 0.0332(14) Uani 1 1 d . . . . .
H57 H -0.6298 0.8204 0.5613 0.040 Uiso 1 1 calc R U . . .
C58 C -0.5719(6) 0.9089(4) 0.5995(2) 0.0354(15) Uani 1 1 d . . . . .
H58 H -0.6588 0.9281 0.5995 0.042 Uiso 1 1 calc R U . . .
C59 C -0.4627(6) 0.9462(3) 0.6232(2) 0.0300(13) Uani 1 1 d . . . . .
H59 H -0.4783 0.9892 0.6398 0.036 Uiso 1 1 calc R U . . .
C60 C -0.3348(5) 0.9218(3) 0.62264(19) 0.0256(12) Uani 1 1 d . . . . .
C61 C -0.3164(5) 0.8574(3) 0.59727(18) 0.0222(12) Uani 1 1 d . . . . .
C62 C -0.2136(6) 0.9564(3) 0.6466(2) 0.0340(15) Uani 1 1 d . . . . .
H62A H -0.2026 0.9432 0.6805 0.041 Uiso 1 1 calc R U . . .
H62B H -0.2205 1.0065 0.6475 0.041 Uiso 1 1 calc R U . . .
C63 C 0.0728(5) 0.3797(3) 0.30738(19) 0.0213(11) Uani 1 1 d . . . . .
C64 C 0.1324(5) 0.4430(3) 0.32251(18) 0.0204(11) Uani 1 1 d . . . . .
C65 C 0.2129(5) 0.4795(3) 0.29104(19) 0.0230(12) Uani 1 1 d . . . . .
C66 C 0.2426(6) 0.4450(3) 0.2459(2) 0.0270(13) Uani 1 1 d . . . . .
C67 C 0.1792(6) 0.3826(3) 0.22959(19) 0.0271(13) Uani 1 1 d . . . . .
C68 C 0.0937(6) 0.3508(3) 0.26058(19) 0.0269(13) Uani 1 1 d . . . . .
H68 H 0.0490 0.3088 0.2498 0.032 Uiso 1 1 calc R U . . .
C69 C 0.2561(5) 0.5534(3) 0.3022(2) 0.0272(13) Uani 1 1 d . . . . .
H69A H 0.3517 0.5605 0.2931 0.033 Uiso 1 1 calc R U . . .
H69B H 0.2482 0.5661 0.3376 0.033 Uiso 1 1 calc R U . . .
C70 C 0.1665(6) 0.5976(3) 0.27355(19) 0.0238(12) Uani 1 1 d . . . . .
C71 C 0.0262(6) 0.5933(3) 0.2776(2) 0.0333(14) Uani 1 1 d . . . . .
H71 H -0.0121 0.5646 0.3004 0.040 Uiso 1 1 calc R U . . .
C72 C -0.0585(6) 0.6290(3) 0.2497(2) 0.0379(15) Uani 1 1 d . . . . .
H72 H -0.1537 0.6256 0.2537 0.045 Uiso 1 1 calc R U . . .
C73 C -0.0040(6) 0.6701(3) 0.2155(2) 0.0344(14) Uani 1 1 d . . . . .
H73 H -0.0620 0.6937 0.1952 0.041 Uiso 1 1 calc R U . . .
C74 C 0.1345(6) 0.6767(3) 0.21117(19) 0.0278(13) Uani 1 1 d . . . . .
C75 C 0.2192(6) 0.6423(3) 0.2412(2) 0.0285(13) Uani 1 1 d . . . . .
C76 C 0.1901(7) 0.7210(3) 0.1720(2) 0.0396(16) Uani 1 1 d . . . . .
H76A H 0.1602 0.7683 0.1784 0.047 Uiso 1 1 calc R U . . .
H76B H 0.2903 0.7218 0.1730 0.047 Uiso 1 1 calc R U . . .
C77 C 0.1398(7) 0.6924(3) 0.1223(2) 0.0387(16) Uani 1 1 d . . . . .
C78 C 0.0378(8) 0.7234(4) 0.0970(2) 0.0480(18) Uani 1 1 d . . . . .
H78 H 0.0055 0.7661 0.1095 0.058 Uiso 1 1 calc R U . . .
C79 C -0.0165(8) 0.6921(4) 0.0538(2) 0.053(2) Uani 1 1 d . . . . .
H79 H -0.0849 0.7138 0.0367 0.063 Uiso 1 1 calc R U . . .
C80 C 0.0287(8) 0.6297(4) 0.0357(2) 0.0500(19) Uani 1 1 d . . . . .
H80 H -0.0087 0.6089 0.0059 0.060 Uiso 1 1 calc R U . . .
C81 C 0.1280(8) 0.5967(4) 0.0603(2) 0.0445(18) Uani 1 1 d . . . . .
C82 C 0.1867(7) 0.6302(3) 0.1021(2) 0.0397(16) Uani 1 1 d . . . . .
C83 C 0.1633(8) 0.5240(4) 0.0462(2) 0.0455(18) Uani 1 1 d . . . . .
H83A H 0.2627 0.5197 0.0472 0.055 Uiso 1 1 calc R U . . .
H83B H 0.1308 0.5106 0.0124 0.055 Uiso 1 1 calc R U . . .
C84 C 0.0977(7) 0.4768(3) 0.0814(2) 0.0354(15) Uani 1 1 d . . . . .
C85 C -0.0388(7) 0.4817(4) 0.0905(2) 0.0421(17) Uani 1 1 d . . . . .
H85 H -0.0907 0.5122 0.0734 0.051 Uiso 1 1 calc R U . . .
C86 C -0.1013(7) 0.4428(4) 0.1241(2) 0.0453(18) Uani 1 1 d . . . . .
H86 H -0.1961 0.4448 0.1289 0.054 Uiso 1 1 calc R U . . .
C87 C -0.0247(7) 0.4015(3) 0.1505(2) 0.0375(16) Uani 1 1 d . . . . .
H87 H -0.0674 0.3758 0.1742 0.045 Uiso 1 1 calc R U . . .
C88 C 0.1128(6) 0.3961(3) 0.1437(2) 0.0340(15) Uani 1 1 d . . . . .
C89 C 0.1728(7) 0.4327(3) 0.1076(2) 0.0346(15) Uani 1 1 d . . . . .
C90 C 0.1955(7) 0.3548(3) 0.1769(2) 0.0367(15) Uani 1 1 d . . . . .
H90A H 0.2921 0.3576 0.1680 0.044 Uiso 1 1 calc R U . . .
H90B H 0.1645 0.3064 0.1730 0.044 Uiso 1 1 calc R U . . .
C91 C 0.4582(11) 0.4448(7) 0.2120(4) 0.042(2) Uani 0.6 1 d . . P F 1
H91A H 0.4995 0.4535 0.1804 0.050 Uiso 0.6 1 calc R U P F 1
H91B H 0.4445 0.3950 0.2130 0.050 Uiso 0.6 1 calc R U P F 1
C92 C 0.5525(13) 0.4713(8) 0.2528(5) 0.058(3) Uani 0.6 1 d . . P F 1
H92A H 0.5103 0.4623 0.2842 0.070 Uiso 0.6 1 calc R U P F 1
H92B H 0.5635 0.5213 0.2520 0.070 Uiso 0.6 1 calc R U P F 1
C93 C 0.697(3) 0.4398(15) 0.2513(13) 0.073(6) Uani 0.6 1 d . . P F 1
H93A H 0.6872 0.3900 0.2494 0.109 Uiso 0.6 1 calc R U P F 1
H93B H 0.7480 0.4559 0.2810 0.109 Uiso 0.6 1 calc R U P F 1
H93C H 0.7449 0.4539 0.2226 0.109 Uiso 0.6 1 calc R U P F 1
C91B C 0.4771(18) 0.4792(11) 0.2371(7) 0.042(2) Uani 0.4 1 d . . P F 2
H91C H 0.5289 0.5177 0.2245 0.050 Uiso 0.4 1 calc R U P F 2
H91D H 0.4732 0.4873 0.2731 0.050 Uiso 0.4 1 calc R U P F 2
C92B C 0.5488(19) 0.4137(12) 0.2241(7) 0.058(3) Uani 0.4 1 d . . P F 2
H92C H 0.4967 0.3752 0.2367 0.070 Uiso 0.4 1 calc R U P F 2
H92D H 0.5525 0.4056 0.1881 0.070 Uiso 0.4 1 calc R U P F 2
C93B C 0.678(5) 0.416(3) 0.243(2) 0.073(6) Uani 0.4 1 d . . P F 2
H93D H 0.7324 0.3819 0.2251 0.109 Uiso 0.4 1 calc R U P F 2
H93E H 0.6754 0.4057 0.2778 0.109 Uiso 0.4 1 calc R U P F 2
H93F H 0.7195 0.4613 0.2411 0.109 Uiso 0.4 1 calc R U P F 2
C94 C 0.4149(6) 0.7068(3) 0.2664(2) 0.0403(16) Uani 1 1 d . . . . .
H94A H 0.3922 0.7028 0.3011 0.048 Uiso 1 1 calc R U . . .
H94B H 0.3771 0.7495 0.2561 0.048 Uiso 1 1 calc R U . . .
C95 C 0.5657(8) 0.7084(5) 0.2606(3) 0.072(3) Uani 1 1 d . . . . .
H95A H 0.5877 0.7097 0.2256 0.087 Uiso 1 1 calc R U . . .
H95B H 0.6033 0.6666 0.2724 0.087 Uiso 1 1 calc R U . . .
C96 C 0.6298(10) 0.7709(6) 0.2895(4) 0.104(4) Uani 1 1 d . . . . .
H96A H 0.5933 0.8123 0.2776 0.156 Uiso 1 1 calc R U . . .
H96B H 0.7281 0.7714 0.2853 0.156 Uiso 1 1 calc R U . . .
H96C H 0.6093 0.7692 0.3242 0.156 Uiso 1 1 calc R U . . .
C97 C 0.4202(8) 0.6194(5) 0.1107(3) 0.066(2) Uani 1 1 d . . . . .
H97A H 0.4262 0.6086 0.0750 0.079 Uiso 1 1 calc R U . . .
H97B H 0.4339 0.6693 0.1173 0.079 Uiso 1 1 calc R U . . .
C98 C 0.5255(8) 0.5857(5) 0.1349(3) 0.071(3) Uani 1 1 d . . . . .
H98A H 0.5145 0.5360 0.1267 0.085 Uiso 1 1 calc R U . . .
H98B H 0.5153 0.5941 0.1707 0.085 Uiso 1 1 calc R U . . .
C99 C 0.6671(9) 0.6087(6) 0.1214(4) 0.103(4) Uani 1 1 d . . . . .
H99A H 0.6812 0.5967 0.0865 0.154 Uiso 1 1 calc R U . . .
H99B H 0.7338 0.5862 0.1407 0.154 Uiso 1 1 calc R U . . .
H99C H 0.6778 0.6582 0.1281 0.154 Uiso 1 1 calc R U . . .
C100 C 0.3359(8) 0.3713(5) 0.0623(3) 0.071(3) Uani 1 1 d D . . . .
H10A H 0.3094 0.3838 0.0294 0.085 Uiso 1 1 calc R U . G 1
H10B H 0.2840 0.3294 0.0693 0.085 Uiso 1 1 calc R U . G 1
C101 C 0.4896(17) 0.3589(18) 0.0646(13) 0.117(5) Uani 0.6 1 d D . P H 1
H10C H 0.5194 0.3568 0.0990 0.141 Uiso 0.6 1 calc R U P H 1
H10D H 0.5092 0.3150 0.0464 0.141 Uiso 0.6 1 calc R U P H 1
C102 C 0.564(2) 0.4158(10) 0.0426(7) 0.117(5) Uani 0.6 1 d D . P H 1
H10E H 0.5194 0.4252 0.0119 0.176 Uiso 0.6 1 calc R U P H 1
H10F H 0.6575 0.4028 0.0360 0.176 Uiso 0.6 1 calc R U P H 1
H10G H 0.5649 0.4567 0.0653 0.176 Uiso 0.6 1 calc R U P H 1
C201 C 0.490(2) 0.369(3) 0.055(2) 0.117(5) Uani 0.4 1 d D . P H 2
H20A H 0.5229 0.4120 0.0420 0.141 Uiso 0.4 1 calc R U P H 2
H20B H 0.5361 0.3647 0.0867 0.141 Uiso 0.4 1 calc R U P H 2
C202 C 0.519(3) 0.3141(16) 0.0224(10) 0.117(5) Uani 0.4 1 d . . P H 2
H20C H 0.4515 0.2772 0.0256 0.176 Uiso 0.4 1 calc R U P H 2
H20D H 0.6091 0.2982 0.0298 0.176 Uiso 0.4 1 calc R U P H 2
H20E H 0.5160 0.3282 -0.0110 0.176 Uiso 0.4 1 calc R U P H 2
C103 C -0.0092(5) 0.3493(3) 0.34531(19) 0.0204(11) Uani 1 1 d . . . . .
C104 C -0.0912(6) 0.2902(3) 0.3410(2) 0.0291(13) Uani 1 1 d . . . . .
H104 H -0.0963 0.2632 0.3107 0.035 Uiso 1 1 calc R U . . .
C105 C -0.1650(5) 0.2704(3) 0.3801(2) 0.0315(14) Uani 1 1 d . . . . .
H105 H -0.2205 0.2300 0.3768 0.038 Uiso 1 1 calc R U . . .
C106 C -0.1576(5) 0.3102(3) 0.4242(2) 0.0287(13) Uani 1 1 d . . . . .
H106 H -0.2090 0.2966 0.4510 0.034 Uiso 1 1 calc R U . . .
C107 C -0.0772(5) 0.3689(3) 0.4301(2) 0.0252(12) Uani 1 1 d . . . . .
H107 H -0.0733 0.3956 0.4604 0.030 Uiso 1 1 calc R U . . .
C108 C -0.0023(5) 0.3880(3) 0.39074(19) 0.0220(12) Uani 1 1 d . . . . .
C109 C 0.2660(5) 0.4429(3) 0.41515(19) 0.0226(12) Uani 1 1 d . . . . .
C110 C 0.3757(6) 0.4206(3) 0.3878(2) 0.0296(13) Uani 1 1 d . . . . .
H110 H 0.3682 0.4154 0.3531 0.035 Uiso 1 1 calc R U . . .
C111 C 0.4969(6) 0.4059(3) 0.4107(2) 0.0378(15) Uani 1 1 d . . . . .
H111 H 0.5716 0.3912 0.3917 0.045 Uiso 1 1 calc R U . . .
C112 C 0.5080(7) 0.4127(3) 0.4608(2) 0.0376(16) Uani 1 1 d . . . . .
H112 H 0.5908 0.4033 0.4765 0.045 Uiso 1 1 calc R U . . .
C113 C 0.3988(7) 0.4331(3) 0.4881(2) 0.0354(15) Uani 1 1 d . . . . .
H113 H 0.4063 0.4363 0.5227 0.042 Uiso 1 1 calc R U . . .
C114 C 0.2789(6) 0.4489(3) 0.4663(2) 0.0295(13) Uani 1 1 d . . . . .
H114 H 0.2053 0.4639 0.4858 0.035 Uiso 1 1 calc R U . . .
C115 C -0.0250(5) 0.7121(3) 0.4499(2) 0.0256(12) Uani 1 1 d . . . . .
H115 H 0.0664 0.7140 0.4611 0.031 Uiso 1 1 calc R U . . .
C116 C -0.1001(6) 0.7710(3) 0.4562(2) 0.0346(14) Uani 1 1 d . . . . .
H116 H -0.0599 0.8122 0.4707 0.042 Uiso 1 1 calc R U . . .
C117 C -0.2320(6) 0.7682(3) 0.4412(2) 0.0343(14) Uani 1 1 d . . . . .
H117 H -0.2842 0.8078 0.4453 0.041 Uiso 1 1 calc R U . . .
C118 C -0.2920(5) 0.7071(3) 0.4197(2) 0.0267(12) Uani 1 1 d . . . . .
C119 C -0.4278(6) 0.6992(3) 0.4043(2) 0.0368(15) Uani 1 1 d . . . . .
H119 H -0.4870 0.7362 0.4085 0.044 Uiso 1 1 calc R U . . .
C120 C -0.4738(6) 0.6375(4) 0.3831(2) 0.0390(16) Uani 1 1 d . . . . .
H120 H -0.5657 0.6322 0.3725 0.047 Uiso 1 1 calc R U . . .
C121 C -0.3885(6) 0.5815(3) 0.3764(2) 0.0335(14) Uani 1 1 d . . . . .
H121 H -0.4237 0.5399 0.3606 0.040 Uiso 1 1 calc R U . . .
C122 C -0.2550(5) 0.5856(3) 0.39213(19) 0.0257(13) Uani 1 1 d . . . . .
C123 C -0.2091(5) 0.6505(3) 0.41328(19) 0.0255(12) Uani 1 1 d . . . . .
C124 C -0.1625(5) 0.5284(3) 0.3912(2) 0.0312(14) Uani 1 1 d . . . . .
H12A H -0.1592 0.5059 0.3577 0.037 Uiso 1 1 calc R U . . .
H12B H -0.1956 0.4943 0.4133 0.037 Uiso 1 1 calc R U . . .
N1 N -0.1853(4) 0.8374(2) 0.59240(17) 0.0263(11) Uani 1 1 d . . . . .
N2 N -0.0750(4) 0.6545(2) 0.42915(15) 0.0205(10) Uani 1 1 d . . . . .
O1 O 0.3102(4) 1.0188(2) 0.78949(14) 0.0343(10) Uani 1 1 d . . . . .
O2 O 0.3851(4) 0.8572(2) 0.76006(14) 0.0315(9) Uani 1 1 d . . . . .
O3 O 0.3804(5) 0.9089(2) 0.88002(16) 0.0472(12) Uani 1 1 d . . . . .
O4 O 0.3572(4) 1.0818(2) 0.90295(15) 0.0413(11) Uani 1 1 d . . . . .
O5 O 0.3320(4) 0.4760(2) 0.21531(14) 0.0369(10) Uani 1 1 d . . . . .
O6 O 0.3583(4) 0.6499(2) 0.23709(14) 0.0343(10) Uani 1 1 d . . . . .
O7 O 0.2876(5) 0.5995(2) 0.12652(15) 0.0448(12) Uani 1 1 d . . . . .
O8 O 0.3083(5) 0.4257(2) 0.09825(16) 0.0439(12) Uani 1 1 d . . . . .
P1 P 0.04533(13) 1.02557(7) 0.62265(5) 0.0187(3) Uani 1 1 d . . . . .
P2 P 0.10583(13) 0.46373(7) 0.38748(5) 0.0200(3) Uani 1 1 d . . . . .
Cl1 Cl 0.10711(13) 0.87471(8) 0.55035(5) 0.0298(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23527(13) 0.61454(8) 0.44369(6) 0.0320(3) Uani 1 1 d . . . . .
Pd1 Pd -0.05497(4) 0.92448(2) 0.60468(2) 0.02127(11) Uani 1 1 d . . . . .
Pd2 Pd 0.02487(4) 0.56391(2) 0.41303(2) 0.02043(11) 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
C1 C6 1.395(7) . ?
C1 C2 1.413(7) . ?
C1 C41 1.477(8) . ?
C2 C3 1.397(7) . ?
C2 P1 1.819(5) . ?
C3 C4 1.396(7) . ?
C3 C7 1.503(8) . ?
C4 O1 1.373(7) . ?
C4 C5 1.403(8) . ?
C5 C6 1.389(8) . ?
C5 C28 1.507(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.526(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.385(8) . ?
C8 C13 1.390(8) . ?
C9 C10 1.388(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(8) . ?
C12 C14 1.535(9) . ?
C13 O2 1.385(7) . ?
C14 C15 1.517(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.397(9) . ?
C15 C20 1.398(10) . ?
C16 C17 1.384(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(9) . ?
C19 C21 1.511(10) . ?
C20 O3 1.393(7) . ?
C21 C22 1.520(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.381(9) . ?
C22 C27 1.403(9) . ?
C23 C24 1.387(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(9) . ?
C26 C28 1.522(8) . ?
C27 O4 1.389(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.35(2) . ?
C29 O1 1.48(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.52(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29B O1 1.42(2) . ?
C29B C30B 1.443(16) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.551(16) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 O2 1.430(7) . ?
C32 C33 1.486(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.516(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O3 1.501(13) . ?
C35 C36 1.509(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.48(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35B O3 1.38(3) . ?
C35B C36B 1.517(17) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.54(7) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38 O4 1.435(8) . ?
C38 C39 1.479(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.490(9) . ?
C39 C40B 1.52(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C42 1.391(8) . ?
C41 C46 1.396(7) . ?
C42 C43 1.395(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(7) . ?
C45 H45 0.9500 . ?
C46 P1 1.819(6) . ?
C47 C48 1.378(7) . ?
C47 C52 1.405(7) . ?
C47 P1 1.823(5) . ?
C48 C49 1.394(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.369(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 N1 1.302(7) . ?
C53 C54 1.415(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.360(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.416(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.401(8) . ?
C56 C61 1.413(7) . ?
C57 C58 1.374(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.408(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.368(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.417(8) . ?
C60 C62 1.481(8) . ?
C61 N1 1.372(7) . ?
C62 Pd1 2.044(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C68 1.385(7) . ?
C63 C64 1.395(7) . ?
C63 C103 1.479(7) . ?
C64 C65 1.405(7) . ?
C64 P2 1.823(5) . ?
C65 C66 1.406(7) . ?
C65 C69 1.511(8) . ?
C66 O5 1.386(6) . ?
C66 C67 1.401(8) . ?
C67 C68 1.378(8) . ?
C67 C90 1.519(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.516(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.393(8) . ?
C70 C75 1.394(7) . ?
C71 C72 1.375(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.390(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.380(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.395(8) . ?
C74 C76 1.533(7) . ?
C75 O6 1.386(7) . ?
C76 C77 1.506(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.399(10) . ?
C77 C82 1.400(9) . ?
C78 C79 1.386(10) . ?
C78 H78 0.9500 . ?
C79 C80 1.380(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.392(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.390(9) . ?
C81 C83 1.507(10) . ?
C82 O7 1.377(8) . ?
C83 C84 1.528(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.382(9) . ?
C84 C89 1.396(9) . ?
C85 C86 1.384(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.370(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.381(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.398(8) . ?
C88 C90 1.517(9) . ?
C89 O8 1.376(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 O5 1.409(13) . ?
C91 C92 1.499(17) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.57(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C91B C92B 1.51(3) . ?
C91B O5 1.546(19) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C92B C93B 1.38(5) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C93B H93D 0.9800 . ?
C93B H93E 0.9800 . ?
C93B H93F 0.9800 . ?
C94 O6 1.424(7) . ?
C94 C95 1.502(10) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.527(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.437(11) . ?
C97 O7 1.440(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.519(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 O8 1.434(8) . ?
C100 C201 1.539(18) . ?
C100 C101 1.548(16) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.494(18) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C201 C202 1.39(6) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C103 C104 1.395(7) . ?
C103 C108 1.410(7) . ?
C104 C105 1.381(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.391(8) . ?
C105 H105 0.9500 . ?
C106 C107 1.380(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.388(7) . ?
C107 H107 0.9500 . ?
C108 P2 1.816(5) . ?
C109 C110 1.391(8) . ?
C109 C114 1.403(7) . ?
C109 P2 1.820(5) . ?
C110 C111 1.396(8) . ?
C110 H110 0.9500 . ?
C111 C112 1.373(9) . ?
C111 H111 0.9500 . ?
C112 C113 1.375(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.377(8) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 N2 1.308(7) . ?
C115 C116 1.398(8) . ?
C115 H115 0.9500 . ?
C116 C117 1.361(8) . ?
C116 H116 0.9500 . ?
C117 C118 1.408(8) . ?
C117 H117 0.9500 . ?
C118 C119 1.404(8) . ?
C118 C123 1.405(8) . ?
C119 C120 1.368(9) . ?
C119 H119 0.9500 . ?
C120 C121 1.412(9) . ?
C120 H120 0.9500 . ?
C121 C122 1.382(8) . ?
C121 H121 0.9500 . ?
C122 C123 1.421(8) . ?
C122 C124 1.472(8) . ?
C123 N2 1.389(7) . ?
C124 Pd2 2.027(5) . ?
C124 H12A 0.9900 . ?
C124 H12B 0.9900 . ?
N1 Pd1 2.116(4) . ?
N2 Pd2 2.086(4) . ?
P1 Pd1 2.2140(14) . ?
P2 Pd2 2.2190(15) . ?
Cl1 Pd1 2.3851(14) . ?
Cl2 Pd2 2.3932(14) . ?

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
C6 C1 C2 118.1(5) . . ?
C6 C1 C41 127.5(5) . . ?
C2 C1 C41 114.4(5) . . ?
C3 C2 C1 122.3(5) . . ?
C3 C2 P1 127.7(4) . . ?
C1 C2 P1 109.8(4) . . ?
C4 C3 C2 116.8(5) . . ?
C4 C3 C7 119.6(5) . . ?
C2 C3 C7 123.6(5) . . ?
O1 C4 C3 118.5(5) . . ?
O1 C4 C5 118.8(5) . . ?
C3 C4 C5 122.6(5) . . ?
C6 C5 C4 118.3(5) . . ?
C6 C5 C28 121.5(5) . . ?
C4 C5 C28 120.0(5) . . ?
C5 C6 C1 121.3(5) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C3 C7 C8 111.0(4) . . ?
C3 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C3 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 118.5(6) . . ?
C9 C8 C7 118.8(5) . . ?
C13 C8 C7 122.7(5) . . ?
C8 C9 C10 120.9(6) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.9(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 118.9(6) . . ?
C11 C12 C14 119.7(6) . . ?
C13 C12 C14 121.3(6) . . ?
O2 C13 C12 119.6(5) . . ?
O2 C13 C8 119.2(5) . . ?
C12 C13 C8 121.1(5) . . ?
C15 C14 C12 108.9(6) . . ?
C15 C14 H14A 109.9 . . ?
C12 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C12 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C20 117.4(7) . . ?
C16 C15 C14 121.6(7) . . ?
C20 C15 C14 120.5(6) . . ?
C17 C16 C15 121.3(7) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 121.0(7) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 118.0(7) . . ?
C18 C19 C21 121.3(7) . . ?
C20 C19 C21 120.3(6) . . ?
O3 C20 C19 119.2(6) . . ?
O3 C20 C15 118.6(6) . . ?
C19 C20 C15 122.1(6) . . ?
C19 C21 C22 110.2(6) . . ?
C19 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C19 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C27 117.3(6) . . ?
C23 C22 C21 120.1(7) . . ?
C27 C22 C21 122.5(6) . . ?
C22 C23 C24 121.5(7) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 120.0(7) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.5(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 C28 121.7(6) . . ?
C25 C26 C28 119.5(6) . . ?
C26 C27 O4 119.9(6) . . ?
C26 C27 C22 121.8(6) . . ?
O4 C27 C22 118.2(6) . . ?
C5 C28 C26 111.5(5) . . ?
C5 C28 H28A 109.3 . . ?
C26 C28 H28A 109.3 . . ?
C5 C28 H28B 109.3 . . ?
C26 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 O1 116.5(19) . . ?
C30 C29 H29A 108.2 . . ?
O1 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
O1 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 C31 116.2(19) . . ?
C29 C30 H30A 108.2 . . ?
C31 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 . . ?
C31 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C29B C30B 114.8(15) . . ?
O1 C29B H29C 108.6 . . ?
C30B C29B H29C 108.6 . . ?
O1 C29B H29D 108.6 . . ?
C30B C29B H29D 108.6 . . ?
H29C C29B H29D 107.5 . . ?
C29B C30B C31B 109.5(15) . . ?
C29B C30B H30C 109.8 . . ?
C31B C30B H30C 109.8 . . ?
C29B C30B H30D 109.8 . . ?
C31B C30B H30D 109.8 . . ?
H30C C30B H30D 108.2 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O2 C32 C33 109.5(6) . . ?
O2 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
O2 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 112.1(7) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 111.6(10) . . ?
O3 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
O3 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C37 C36 C35 112.9(15) . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C35B C36B 111(2) . . ?
O3 C35B H35C 109.4 . . ?
C36B C35B H35C 109.4 . . ?
O3 C35B H35D 109.4 . . ?
C36B C35B H35D 109.4 . . ?
H35C C35B H35D 108.0 . . ?
C35B C36B C37B 115(3) . . ?
C35B C36B H36C 108.5 . . ?
C37B C36B H36C 108.5 . . ?
C35B C36B H36D 108.5 . . ?
C37B C36B H36D 108.5 . . ?
H36C C36B H36D 107.5 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
O4 C38 C39 109.5(7) . . ?
O4 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
O4 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C38 C39 C40 114.7(11) . . ?
C38 C39 C40B 111.2(18) . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C38 C39 H39C 109.4 . . ?
C40B C39 H39C 109.4 . . ?
C38 C39 H39D 109.4 . . ?
C40B C39 H39D 109.4 . . ?
H39C C39 H39D 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40B H40D 109.5 . . ?
C39 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42 C41 C46 119.8(5) . . ?
C42 C41 C1 127.4(5) . . ?
C46 C41 C1 112.8(5) . . ?
C41 C42 C43 118.5(5) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C44 C43 C42 121.6(6) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 120.2(6) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 118.8(5) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C45 C46 C41 121.1(5) . . ?
C45 C46 P1 127.5(4) . . ?
C41 C46 P1 111.5(4) . . ?
C48 C47 C52 118.4(5) . . ?
C48 C47 P1 122.6(4) . . ?
C52 C47 P1 118.9(4) . . ?
C47 C48 C49 121.4(5) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 119.4(6) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C51 C50 C49 119.9(6) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.9(6) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C47 119.9(6) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
N1 C53 C54 121.4(6) . . ?
N1 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C54 C53 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 119.4(5) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C57 C56 C61 118.5(6) . . ?
C57 C56 C55 124.6(5) . . ?
C61 C56 C55 116.8(5) . . ?
C58 C57 C56 119.4(6) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C57 C58 C59 121.2(6) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C60 C59 C58 121.5(6) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 117.2(5) . . ?
C59 C60 C62 125.8(5) . . ?
C61 C60 C62 117.0(5) . . ?
N1 C61 C56 121.7(5) . . ?
N1 C61 C60 116.2(5) . . ?
C56 C61 C60 122.0(5) . . ?
C60 C62 Pd1 105.0(4) . . ?
C60 C62 H62A 110.8 . . ?
Pd1 C62 H62A 110.8 . . ?
C60 C62 H62B 110.8 . . ?
Pd1 C62 H62B 110.8 . . ?
H62A C62 H62B 108.8 . . ?
C68 C63 C64 120.0(5) . . ?
C68 C63 C103 126.1(5) . . ?
C64 C63 C103 113.9(4) . . ?
C63 C64 C65 121.6(5) . . ?
C63 C64 P2 110.7(4) . . ?
C65 C64 P2 127.4(4) . . ?
C64 C65 C66 116.0(5) . . ?
C64 C65 C69 123.0(5) . . ?
C66 C65 C69 120.7(5) . . ?
O5 C66 C67 119.1(5) . . ?
O5 C66 C65 118.5(5) . . ?
C67 C66 C65 122.3(5) . . ?
C68 C67 C66 119.0(5) . . ?
C68 C67 C90 121.3(5) . . ?
C66 C67 C90 119.4(5) . . ?
C67 C68 C63 120.4(5) . . ?
C67 C68 H68 119.8 . . ?
C63 C68 H68 119.8 . . ?
C65 C69 C70 109.1(4) . . ?
C65 C69 H69A 109.9 . . ?
C70 C69 H69A 109.9 . . ?
C65 C69 H69B 109.9 . . ?
C70 C69 H69B 109.9 . . ?
H69A C69 H69B 108.3 . . ?
C71 C70 C75 117.2(5) . . ?
C71 C70 C69 120.7(5) . . ?
C75 C70 C69 122.1(5) . . ?
C72 C71 C70 122.3(6) . . ?
C72 C71 H71 118.9 . . ?
C70 C71 H71 118.9 . . ?
C71 C72 C73 119.5(6) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C74 C73 C72 119.8(6) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 119.9(5) . . ?
C73 C74 C76 118.0(6) . . ?
C75 C74 C76 122.1(6) . . ?
O6 C75 C70 119.3(5) . . ?
O6 C75 C74 119.5(5) . . ?
C70 C75 C74 121.1(5) . . ?
C77 C76 C74 109.6(5) . . ?
C77 C76 H76A 109.7 . . ?
C74 C76 H76A 109.7 . . ?
C77 C76 H76B 109.7 . . ?
C74 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C78 C77 C82 118.0(6) . . ?
C78 C77 C76 121.8(6) . . ?
C82 C77 C76 120.0(6) . . ?
C79 C78 C77 120.5(7) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C80 C79 C78 120.1(7) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C80 C81 121.1(7) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C82 C81 C80 118.1(7) . . ?
C82 C81 C83 119.3(7) . . ?
C80 C81 C83 122.3(6) . . ?
O7 C82 C81 119.4(6) . . ?
O7 C82 C77 118.5(6) . . ?
C81 C82 C77 122.0(7) . . ?
C81 C83 C84 109.8(5) . . ?
C81 C83 H83A 109.7 . . ?
C84 C83 H83A 109.7 . . ?
C81 C83 H83B 109.7 . . ?
C84 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C85 C84 C89 118.6(6) . . ?
C85 C84 C83 118.9(6) . . ?
C89 C84 C83 122.3(6) . . ?
C84 C85 C86 121.1(7) . . ?
C84 C85 H85 119.5 . . ?
C86 C85 H85 119.5 . . ?
C87 C86 C85 119.2(6) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C86 C87 C88 121.9(6) . . ?
C86 C87 H87 119.0 . . ?
C88 C87 H87 119.0 . . ?
C87 C88 C89 118.1(6) . . ?
C87 C88 C90 120.0(6) . . ?
C89 C88 C90 121.8(6) . . ?
O8 C89 C84 119.7(5) . . ?
O8 C89 C88 119.4(6) . . ?
C84 C89 C88 120.9(6) . . ?
C88 C90 C67 109.4(5) . . ?
C88 C90 H90A 109.8 . . ?
C67 C90 H90A 109.8 . . ?
C88 C90 H90B 109.8 . . ?
C67 C90 H90B 109.8 . . ?
H90A C90 H90B 108.3 . . ?
O5 C91 C92 111.7(10) . . ?
O5 C91 H91A 109.3 . . ?
C92 C91 H91A 109.3 . . ?
O5 C91 H91B 109.3 . . ?
C92 C91 H91B 109.3 . . ?
H91A C91 H91B 107.9 . . ?
C91 C92 C93 114.9(12) . . ?
C91 C92 H92A 108.5 . . ?
C93 C92 H92A 108.5 . . ?
C91 C92 H92B 108.5 . . ?
C93 C92 H92B 108.5 . . ?
H92A C92 H92B 107.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92B C91B O5 111.2(15) . . ?
C92B C91B H91C 109.4 . . ?
O5 C91B H91C 109.4 . . ?
C92B C91B H91D 109.4 . . ?
O5 C91B H91D 109.4 . . ?
H91C C91B H91D 108.0 . . ?
C93B C92B C91B 112(2) . . ?
C93B C92B H92C 109.3 . . ?
C91B C92B H92C 109.3 . . ?
C93B C92B H92D 109.3 . . ?
C91B C92B H92D 109.3 . . ?
H92C C92B H92D 107.9 . . ?
C92B C93B H93D 109.5 . . ?
C92B C93B H93E 109.5 . . ?
H93D C93B H93E 109.5 . . ?
C92B C93B H93F 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
O6 C94 C95 108.7(6) . . ?
O6 C94 H94A 109.9 . . ?
C95 C94 H94A 109.9 . . ?
O6 C94 H94B 109.9 . . ?
C95 C94 H94B 109.9 . . ?
H94A C94 H94B 108.3 . . ?
C94 C95 C96 110.4(8) . . ?
C94 C95 H95A 109.6 . . ?
C96 C95 H95A 109.6 . . ?
C94 C95 H95B 109.6 . . ?
C96 C95 H95B 109.6 . . ?
H95A C95 H95B 108.1 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 O7 112.2(7) . . ?
C98 C97 H97A 109.2 . . ?
O7 C97 H97A 109.2 . . ?
C98 C97 H97B 109.2 . . ?
O7 C97 H97B 109.2 . . ?
H97A C97 H97B 107.9 . . ?
C97 C98 C99 113.6(9) . . ?
C97 C98 H98A 108.8 . . ?
C99 C98 H98A 108.8 . . ?
C97 C98 H98B 108.8 . . ?
C99 C98 H98B 108.8 . . ?
H98A C98 H98B 107.7 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O8 C100 C201 109(2) . . ?
O8 C100 C101 107.7(17) . . ?
O8 C100 H10A 110.2 . . ?
C101 C100 H10A 110.2 . . ?
O8 C100 H10B 110.2 . . ?
C101 C100 H10B 110.2 . . ?
H10A C100 H10B 108.5 . . ?
C102 C101 C100 109.1(17) . . ?
C102 C101 H10C 109.9 . . ?
C100 C101 H10C 109.9 . . ?
C102 C101 H10D 109.9 . . ?
C100 C101 H10D 109.9 . . ?
H10C C101 H10D 108.3 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C202 C201 C100 109(4) . . ?
C202 C201 H20A 109.8 . . ?
C100 C201 H20A 109.8 . . ?
C202 C201 H20B 109.8 . . ?
C100 C201 H20B 109.8 . . ?
H20A C201 H20B 108.2 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C104 C103 C108 118.4(5) . . ?
C104 C103 C63 128.5(5) . . ?
C108 C103 C63 113.1(4) . . ?
C105 C104 C103 120.8(5) . . ?
C105 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C104 C105 C106 119.5(5) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.2 . . ?
C107 C106 C105 121.5(5) . . ?
C107 C106 H106 119.2 . . ?
C105 C106 H106 119.2 . . ?
C106 C107 C108 118.7(5) . . ?
C106 C107 H107 120.7 . . ?
C108 C107 H107 120.7 . . ?
C107 C108 C103 121.1(5) . . ?
C107 C108 P2 127.9(4) . . ?
C103 C108 P2 110.8(4) . . ?
C110 C109 C114 118.6(5) . . ?
C110 C109 P2 122.8(4) . . ?
C114 C109 P2 118.6(4) . . ?
C109 C110 C111 120.6(5) . . ?
C109 C110 H110 119.7 . . ?
C111 C110 H110 119.7 . . ?
C112 C111 C110 120.0(6) . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C113 119.7(6) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 H112 120.1 . . ?
C112 C113 C114 121.4(6) . . ?
C112 C113 H113 119.3 . . ?
C114 C113 H113 119.3 . . ?
C113 C114 C109 119.7(6) . . ?
C113 C114 H114 120.1 . . ?
C109 C114 H114 120.1 . . ?
N2 C115 C116 122.9(5) . . ?
N2 C115 H115 118.5 . . ?
C116 C115 H115 118.5 . . ?
C117 C116 C115 118.8(6) . . ?
C117 C116 H116 120.6 . . ?
C115 C116 H116 120.6 . . ?
C116 C117 C118 120.7(6) . . ?
C116 C117 H117 119.6 . . ?
C118 C117 H117 119.6 . . ?
C119 C118 C123 118.2(5) . . ?
C119 C118 C117 124.5(6) . . ?
C123 C118 C117 117.3(5) . . ?
C120 C119 C118 119.1(6) . . ?
C120 C119 H119 120.4 . . ?
C118 C119 H119 120.4 . . ?
C119 C120 C121 121.8(6) . . ?
C119 C120 H120 119.1 . . ?
C121 C120 H120 119.1 . . ?
C122 C121 C120 121.7(6) . . ?
C122 C121 H121 119.1 . . ?
C120 C121 H121 119.1 . . ?
C121 C122 C123 115.3(5) . . ?
C121 C122 C124 125.5(5) . . ?
C123 C122 C124 119.0(5) . . ?
N2 C123 C118 121.0(5) . . ?
N2 C123 C122 115.2(5) . . ?
C118 C123 C122 123.8(5) . . ?
C122 C124 Pd2 109.3(4) . . ?
C122 C124 H12A 109.8 . . ?
Pd2 C124 H12A 109.8 . . ?
C122 C124 H12B 109.8 . . ?
Pd2 C124 H12B 109.8 . . ?
H12A C124 H12B 108.3 . . ?
C53 N1 C61 119.8(5) . . ?
C53 N1 Pd1 129.9(4) . . ?
C61 N1 Pd1 108.5(4) . . ?
C115 N2 C123 119.3(5) . . ?
C115 N2 Pd2 128.0(4) . . ?
C123 N2 Pd2 112.6(3) . . ?
C4 O1 C29B 117.6(11) . . ?
C4 O1 C29 109.8(9) . . ?
C13 O2 C32 113.4(4) . . ?
C35B O3 C20 116.3(13) . . ?
C20 O3 C35 112.1(7) . . ?
C27 O4 C38 113.0(5) . . ?
C66 O5 C91 113.5(6) . . ?
C66 O5 C91B 110.8(8) . . ?
C75 O6 C94 113.3(4) . . ?
C82 O7 C97 112.1(5) . . ?
C89 O8 C100 113.9(5) . . ?
C46 P1 C2 91.3(2) . . ?
C46 P1 C47 103.3(2) . . ?
C2 P1 C47 103.5(2) . . ?
C46 P1 Pd1 117.75(17) . . ?
C2 P1 Pd1 118.29(18) . . ?
C47 P1 Pd1 118.43(18) . . ?
C108 P2 C109 105.0(2) . . ?
C108 P2 C64 91.1(2) . . ?
C109 P2 C64 103.0(2) . . ?
C108 P2 Pd2 118.38(18) . . ?
C109 P2 Pd2 115.76(18) . . ?
C64 P2 Pd2 119.92(19) . . ?
C62 Pd1 N1 81.0(2) . . ?
C62 Pd1 P1 88.30(17) . . ?
N1 Pd1 P1 168.79(13) . . ?
C62 Pd1 Cl1 171.52(16) . . ?
N1 Pd1 Cl1 90.90(13) . . ?
P1 Pd1 Cl1 99.69(5) . . ?
C124 Pd2 N2 83.1(2) . . ?
C124 Pd2 P2 89.01(18) . . ?
N2 Pd2 P2 171.20(12) . . ?
C124 Pd2 Cl2 174.28(18) . . ?
N2 Pd2 Cl2 91.62(12) . . ?
P2 Pd2 Cl2 96.43(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.4(7) . . . . ?
C41 C1 C2 C3 179.3(5) . . . . ?
C6 C1 C2 P1 -177.7(4) . . . . ?
C41 C1 C2 P1 4.0(5) . . . . ?
C1 C2 C3 C4 -4.5(7) . . . . ?
P1 C2 C3 C4 169.9(4) . . . . ?
C1 C2 C3 C7 172.2(5) . . . . ?
P1 C2 C3 C7 -13.4(8) . . . . ?
C2 C3 C4 O1 -175.8(5) . . . . ?
C7 C3 C4 O1 7.4(7) . . . . ?
C2 C3 C4 C5 7.8(8) . . . . ?
C7 C3 C4 C5 -169.1(5) . . . . ?
O1 C4 C5 C6 179.6(5) . . . . ?
C3 C4 C5 C6 -4.0(8) . . . . ?
O1 C4 C5 C28 -5.3(8) . . . . ?
C3 C4 C5 C28 171.2(5) . . . . ?
C4 C5 C6 C1 -3.5(8) . . . . ?
C28 C5 C6 C1 -178.5(5) . . . . ?
C2 C1 C6 C5 6.5(8) . . . . ?
C41 C1 C6 C5 -175.4(5) . . . . ?
C4 C3 C7 C8 63.0(6) . . . . ?
C2 C3 C7 C8 -113.6(5) . . . . ?
C3 C7 C8 C9 53.8(7) . . . . ?
C3 C7 C8 C13 -123.0(6) . . . . ?
C13 C8 C9 C10 0.4(9) . . . . ?
C7 C8 C9 C10 -176.5(6) . . . . ?
C8 C9 C10 C11 2.7(10) . . . . ?
C9 C10 C11 C12 -3.0(11) . . . . ?
C10 C11 C12 C13 0.3(10) . . . . ?
C10 C11 C12 C14 175.6(6) . . . . ?
C11 C12 C13 O2 179.4(5) . . . . ?
C14 C12 C13 O2 4.1(8) . . . . ?
C11 C12 C13 C8 2.9(9) . . . . ?
C14 C12 C13 C8 -172.3(5) . . . . ?
C9 C8 C13 O2 -179.7(5) . . . . ?
C7 C8 C13 O2 -2.9(8) . . . . ?
C9 C8 C13 C12 -3.2(8) . . . . ?
C7 C8 C13 C12 173.6(5) . . . . ?
C11 C12 C14 C15 -53.3(8) . . . . ?
C13 C12 C14 C15 121.9(6) . . . . ?
C12 C14 C15 C16 100.8(8) . . . . ?
C12 C14 C15 C20 -70.9(9) . . . . ?
C20 C15 C16 C17 1.6(12) . . . . ?
C14 C15 C16 C17 -170.4(8) . . . . ?
C15 C16 C17 C18 4.2(14) . . . . ?
C16 C17 C18 C19 -4.4(14) . . . . ?
C17 C18 C19 C20 -1.2(12) . . . . ?
C17 C18 C19 C21 172.2(8) . . . . ?
C18 C19 C20 O3 -176.3(6) . . . . ?
C21 C19 C20 O3 10.2(10) . . . . ?
C18 C19 C20 C15 7.3(11) . . . . ?
C21 C19 C20 C15 -166.2(7) . . . . ?
C16 C15 C20 O3 176.2(6) . . . . ?
C14 C15 C20 O3 -11.8(10) . . . . ?
C16 C15 C20 C19 -7.4(11) . . . . ?
C14 C15 C20 C19 164.6(7) . . . . ?
C18 C19 C21 C22 -99.4(8) . . . . ?
C20 C19 C21 C22 73.9(9) . . . . ?
C19 C21 C22 C23 54.6(8) . . . . ?
C19 C21 C22 C27 -121.6(7) . . . . ?
C27 C22 C23 C24 0.9(10) . . . . ?
C21 C22 C23 C24 -175.5(6) . . . . ?
C22 C23 C24 C25 2.5(11) . . . . ?
C23 C24 C25 C26 -2.8(10) . . . . ?
C24 C25 C26 C27 -0.2(9) . . . . ?
C24 C25 C26 C28 175.8(6) . . . . ?
C25 C26 C27 O4 -177.9(5) . . . . ?
C28 C26 C27 O4 6.1(8) . . . . ?
C25 C26 C27 C22 3.8(9) . . . . ?
C28 C26 C27 C22 -172.2(5) . . . . ?
C23 C22 C27 C26 -4.0(9) . . . . ?
C21 C22 C27 C26 172.3(6) . . . . ?
C23 C22 C27 O4 177.6(5) . . . . ?
C21 C22 C27 O4 -6.1(9) . . . . ?
C6 C5 C28 C26 109.6(6) . . . . ?
C4 C5 C28 C26 -65.4(7) . . . . ?
C27 C26 C28 C5 119.2(6) . . . . ?
C25 C26 C28 C5 -56.6(7) . . . . ?
O1 C29 C30 C31 -176.3(15) . . . . ?
O1 C29B C30B C31B 177.7(17) . . . . ?
O2 C32 C33 C34 174.8(6) . . . . ?
O3 C35 C36 C37 174.9(14) . . . . ?
O3 C35B C36B C37B 166(3) . . . . ?
O4 C38 C39 C40 65.7(13) . . . . ?
O4 C38 C39 C40B 160.7(17) . . . . ?
C6 C1 C41 C42 1.4(9) . . . . ?
C2 C1 C41 C42 179.5(5) . . . . ?
C6 C1 C41 C46 -179.0(5) . . . . ?
C2 C1 C41 C46 -1.0(7) . . . . ?
C46 C41 C42 C43 1.4(8) . . . . ?
C1 C41 C42 C43 -179.0(6) . . . . ?
C41 C42 C43 C44 0.7(9) . . . . ?
C42 C43 C44 C45 -1.5(9) . . . . ?
C43 C44 C45 C46 0.1(8) . . . . ?
C44 C45 C46 C41 2.1(8) . . . . ?
C44 C45 C46 P1 -177.7(4) . . . . ?
C42 C41 C46 C45 -2.9(8) . . . . ?
C1 C41 C46 C45 177.6(5) . . . . ?
C42 C41 C46 P1 177.0(4) . . . . ?
C1 C41 C46 P1 -2.6(6) . . . . ?
C52 C47 C48 C49 -1.3(9) . . . . ?
P1 C47 C48 C49 177.8(5) . . . . ?
C47 C48 C49 C50 -0.8(10) . . . . ?
C48 C49 C50 C51 2.8(10) . . . . ?
C49 C50 C51 C52 -2.7(10) . . . . ?
C50 C51 C52 C47 0.5(9) . . . . ?
C48 C47 C52 C51 1.4(8) . . . . ?
P1 C47 C52 C51 -177.7(5) . . . . ?
N1 C53 C54 C55 3.0(10) . . . . ?
C53 C54 C55 C56 -4.4(9) . . . . ?
C54 C55 C56 C57 177.8(6) . . . . ?
C54 C55 C56 C61 -0.4(8) . . . . ?
C61 C56 C57 C58 -2.3(8) . . . . ?
C55 C56 C57 C58 179.6(6) . . . . ?
C56 C57 C58 C59 -1.3(9) . . . . ?
C57 C58 C59 C60 2.5(9) . . . . ?
C58 C59 C60 C61 0.0(8) . . . . ?
C58 C59 C60 C62 -179.4(6) . . . . ?
C57 C56 C61 N1 -171.5(5) . . . . ?
C55 C56 C61 N1 6.8(8) . . . . ?
C57 C56 C61 C60 4.9(8) . . . . ?
C55 C56 C61 C60 -176.8(5) . . . . ?
C59 C60 C61 N1 172.8(5) . . . . ?
C62 C60 C61 N1 -7.7(7) . . . . ?
C59 C60 C61 C56 -3.7(8) . . . . ?
C62 C60 C61 C56 175.7(5) . . . . ?
C59 C60 C62 Pd1 -150.5(5) . . . . ?
C61 C60 C62 Pd1 30.1(6) . . . . ?
C68 C63 C64 C65 0.9(8) . . . . ?
C103 C63 C64 C65 -179.5(5) . . . . ?
C68 C63 C64 P2 -172.8(4) . . . . ?
C103 C63 C64 P2 6.8(6) . . . . ?
C63 C64 C65 C66 -7.3(8) . . . . ?
P2 C64 C65 C66 165.4(4) . . . . ?
C63 C64 C65 C69 167.5(5) . . . . ?
P2 C64 C65 C69 -19.8(8) . . . . ?
C64 C65 C66 O5 -173.9(5) . . . . ?
C69 C65 C66 O5 11.2(8) . . . . ?
C64 C65 C66 C67 9.8(8) . . . . ?
C69 C65 C66 C67 -165.1(5) . . . . ?
O5 C66 C67 C68 177.9(5) . . . . ?
C65 C66 C67 C68 -5.9(9) . . . . ?
O5 C66 C67 C90 -7.8(8) . . . . ?
C65 C66 C67 C90 168.5(6) . . . . ?
C66 C67 C68 C63 -1.0(9) . . . . ?
C90 C67 C68 C63 -175.3(5) . . . . ?
C64 C63 C68 C67 3.4(8) . . . . ?
C103 C63 C68 C67 -176.1(5) . . . . ?
C64 C65 C69 C70 -100.9(6) . . . . ?
C66 C65 C69 C70 73.7(6) . . . . ?
C65 C69 C70 C71 55.2(7) . . . . ?
C65 C69 C70 C75 -122.8(5) . . . . ?
C75 C70 C71 C72 2.7(9) . . . . ?
C69 C70 C71 C72 -175.4(6) . . . . ?
C70 C71 C72 C73 1.1(10) . . . . ?
C71 C72 C73 C74 -2.4(9) . . . . ?
C72 C73 C74 C75 -0.2(9) . . . . ?
C72 C73 C74 C76 178.2(5) . . . . ?
C71 C70 C75 O6 178.0(5) . . . . ?
C69 C70 C75 O6 -3.9(8) . . . . ?
C71 C70 C75 C74 -5.4(8) . . . . ?
C69 C70 C75 C74 172.7(5) . . . . ?
C73 C74 C75 O6 -179.1(5) . . . . ?
C76 C74 C75 O6 2.4(8) . . . . ?
C73 C74 C75 C70 4.3(8) . . . . ?
C76 C74 C75 C70 -174.2(5) . . . . ?
C73 C74 C76 C77 -60.1(7) . . . . ?
C75 C74 C76 C77 118.4(6) . . . . ?
C74 C76 C77 C78 105.2(7) . . . . ?
C74 C76 C77 C82 -69.2(8) . . . . ?
C82 C77 C78 C79 1.4(9) . . . . ?
C76 C77 C78 C79 -173.1(6) . . . . ?
C77 C78 C79 C80 0.8(10) . . . . ?
C78 C79 C80 C81 0.5(11) . . . . ?
C79 C80 C81 C82 -3.9(10) . . . . ?
C79 C80 C81 C83 169.8(6) . . . . ?
C80 C81 C82 O7 -178.4(6) . . . . ?
C83 C81 C82 O7 7.7(9) . . . . ?
C80 C81 C82 C77 6.3(9) . . . . ?
C83 C81 C82 C77 -167.6(6) . . . . ?
C78 C77 C82 O7 179.6(5) . . . . ?
C76 C77 C82 O7 -5.7(9) . . . . ?
C78 C77 C82 C81 -5.0(9) . . . . ?
C76 C77 C82 C81 169.6(6) . . . . ?
C82 C81 C83 C84 72.0(8) . . . . ?
C80 C81 C83 C84 -101.7(7) . . . . ?
C81 C83 C84 C85 50.7(8) . . . . ?
C81 C83 C84 C89 -124.3(7) . . . . ?
C89 C84 C85 C86 -1.2(9) . . . . ?
C83 C84 C85 C86 -176.4(6) . . . . ?
C84 C85 C86 C87 3.3(10) . . . . ?
C85 C86 C87 C88 -1.6(10) . . . . ?
C86 C87 C88 C89 -2.0(9) . . . . ?
C86 C87 C88 C90 174.3(6) . . . . ?
C85 C84 C89 O8 178.4(5) . . . . ?
C83 C84 C89 O8 -6.6(9) . . . . ?
C85 C84 C89 C88 -2.6(9) . . . . ?
C83 C84 C89 C88 172.5(5) . . . . ?
C87 C88 C89 O8 -176.8(5) . . . . ?
C90 C88 C89 O8 6.9(8) . . . . ?
C87 C88 C89 C84 4.1(9) . . . . ?
C90 C88 C89 C84 -172.1(5) . . . . ?
C87 C88 C90 C67 -57.3(7) . . . . ?
C89 C88 C90 C67 118.9(6) . . . . ?
C68 C67 C90 C88 101.2(7) . . . . ?
C66 C67 C90 C88 -73.0(7) . . . . ?
O5 C91 C92 C93 -179.1(17) . . . . ?
O5 C91B C92B C93B -180(3) . . . . ?
O6 C94 C95 C96 177.1(7) . . . . ?
O7 C97 C98 C99 -176.5(7) . . . . ?
O8 C100 C101 C102 -73(2) . . . . ?
C201 C100 C101 C102 24(15) . . . . ?
O8 C100 C201 C202 176(3) . . . . ?
C101 C100 C201 C202 90(17) . . . . ?
C68 C63 C103 C104 -6.7(9) . . . . ?
C64 C63 C103 C104 173.7(5) . . . . ?
C68 C63 C103 C108 174.9(5) . . . . ?
C64 C63 C103 C108 -4.7(7) . . . . ?
C108 C103 C104 C105 0.7(8) . . . . ?
C63 C103 C104 C105 -177.7(5) . . . . ?
C103 C104 C105 C106 0.1(9) . . . . ?
C104 C105 C106 C107 -0.4(9) . . . . ?
C105 C106 C107 C108 -0.2(8) . . . . ?
C106 C107 C108 C103 1.1(8) . . . . ?
C106 C107 C108 P2 177.5(4) . . . . ?
C104 C103 C108 C107 -1.3(8) . . . . ?
C63 C103 C108 C107 177.3(5) . . . . ?
C104 C103 C108 P2 -178.3(4) . . . . ?
C63 C103 C108 P2 0.3(6) . . . . ?
C114 C109 C110 C111 -1.2(8) . . . . ?
P2 C109 C110 C111 179.4(4) . . . . ?
C109 C110 C111 C112 0.6(9) . . . . ?
C110 C111 C112 C113 0.9(9) . . . . ?
C111 C112 C113 C114 -2.0(9) . . . . ?
C112 C113 C114 C109 1.4(9) . . . . ?
C110 C109 C114 C113 0.2(8) . . . . ?
P2 C109 C114 C113 179.6(4) . . . . ?
N2 C115 C116 C117 1.5(9) . . . . ?
C115 C116 C117 C118 0.1(9) . . . . ?
C116 C117 C118 C119 178.5(6) . . . . ?
C116 C117 C118 C123 -1.8(9) . . . . ?
C123 C118 C119 C120 -0.8(9) . . . . ?
C117 C118 C119 C120 178.8(6) . . . . ?
C118 C119 C120 C121 0.1(10) . . . . ?
C119 C120 C121 C122 1.8(10) . . . . ?
C120 C121 C122 C123 -2.7(8) . . . . ?
C120 C121 C122 C124 173.5(6) . . . . ?
C119 C118 C123 N2 -178.1(5) . . . . ?
C117 C118 C123 N2 2.3(8) . . . . ?
C119 C118 C123 C122 -0.3(8) . . . . ?
C117 C118 C123 C122 -179.9(5) . . . . ?
C121 C122 C123 N2 179.9(5) . . . . ?
C124 C122 C123 N2 3.4(7) . . . . ?
C121 C122 C123 C118 2.0(8) . . . . ?
C124 C122 C123 C118 -174.5(5) . . . . ?
C121 C122 C124 Pd2 175.2(5) . . . . ?
C123 C122 C124 Pd2 -8.6(6) . . . . ?
C54 C53 N1 C61 3.4(9) . . . . ?
C54 C53 N1 Pd1 -159.8(5) . . . . ?
C56 C61 N1 C53 -8.4(8) . . . . ?
C60 C61 N1 C53 175.1(5) . . . . ?
C56 C61 N1 Pd1 158.1(4) . . . . ?
C60 C61 N1 Pd1 -18.5(5) . . . . ?
C116 C115 N2 C123 -1.1(8) . . . . ?
C116 C115 N2 Pd2 176.1(4) . . . . ?
C118 C123 N2 C115 -0.9(8) . . . . ?
C122 C123 N2 C115 -178.8(5) . . . . ?
C118 C123 N2 Pd2 -178.4(4) . . . . ?
C122 C123 N2 Pd2 3.6(6) . . . . ?
C3 C4 O1 C29B 109.6(9) . . . . ?
C5 C4 O1 C29B -73.8(10) . . . . ?
C3 C4 O1 C29 82.5(11) . . . . ?
C5 C4 O1 C29 -100.9(10) . . . . ?
C30B C29B O1 C4 -82(2) . . . . ?
C30B C29B O1 C29 -4(3) . . . . ?
C30 C29 O1 C4 178.4(16) . . . . ?
C30 C29 O1 C29B 66(3) . . . . ?
C12 C13 O2 C32 87.6(6) . . . . ?
C8 C13 O2 C32 -95.8(6) . . . . ?
C33 C32 O2 C13 -174.8(5) . . . . ?
C36B C35B O3 C20 -82(2) . . . . ?
C36B C35B O3 C35 10.3(16) . . . . ?
C19 C20 O3 C35B 117.0(12) . . . . ?
C15 C20 O3 C35B -66.5(13) . . . . ?
C19 C20 O3 C35 77.7(9) . . . . ?
C15 C20 O3 C35 -105.8(9) . . . . ?
C36 C35 O3 C35B -22(2) . . . . ?
C36 C35 O3 C20 82.4(12) . . . . ?
C26 C27 O4 C38 91.2(7) . . . . ?
C22 C27 O4 C38 -90.4(7) . . . . ?
C39 C38 O4 C27 172.3(8) . . . . ?
C67 C66 O5 C91 -75.1(8) . . . . ?
C65 C66 O5 C91 108.5(7) . . . . ?
C67 C66 O5 C91B -114.8(9) . . . . ?
C65 C66 O5 C91B 68.9(10) . . . . ?
C92 C91 O5 C66 -84.9(10) . . . . ?
C92 C91 O5 C91B 8.8(14) . . . . ?
C92B C91B O5 C66 84.9(14) . . . . ?
C92B C91B O5 C91 -16.8(12) . . . . ?
C70 C75 O6 C94 -96.1(6) . . . . ?
C74 C75 O6 C94 87.2(6) . . . . ?
C95 C94 O6 C75 177.8(6) . . . . ?
C81 C82 O7 C97 93.2(7) . . . . ?
C77 C82 O7 C97 -91.4(7) . . . . ?
C98 C97 O7 C82 -178.0(7) . . . . ?
C84 C89 O8 C100 -92.1(8) . . . . ?
C88 C89 O8 C100 88.8(7) . . . . ?
C201 C100 O8 C89 180(2) . . . . ?
C101 C100 O8 C89 -167.0(11) . . . . ?
C45 C46 P1 C2 -176.0(5) . . . . ?
C41 C46 P1 C2 4.2(4) . . . . ?
C45 C46 P1 C47 79.8(5) . . . . ?
C41 C46 P1 C47 -100.0(4) . . . . ?
C45 C46 P1 Pd1 -52.9(5) . . . . ?
C41 C46 P1 Pd1 127.3(3) . . . . ?
C3 C2 P1 C46 -179.5(5) . . . . ?
C1 C2 P1 C46 -4.6(4) . . . . ?
C3 C2 P1 C47 -75.5(5) . . . . ?
C1 C2 P1 C47 99.5(4) . . . . ?
C3 C2 P1 Pd1 57.8(5) . . . . ?
C1 C2 P1 Pd1 -127.3(3) . . . . ?
C48 C47 P1 C46 95.2(5) . . . . ?
C52 C47 P1 C46 -85.6(5) . . . . ?
C48 C47 P1 C2 0.6(6) . . . . ?
C52 C47 P1 C2 179.7(4) . . . . ?
C48 C47 P1 Pd1 -132.5(4) . . . . ?
C52 C47 P1 Pd1 46.6(5) . . . . ?
C107 C108 P2 C109 82.4(5) . . . . ?
C103 C108 P2 C109 -100.9(4) . . . . ?
C107 C108 P2 C64 -173.8(5) . . . . ?
C103 C108 P2 C64 2.9(4) . . . . ?
C107 C108 P2 Pd2 -48.6(6) . . . . ?
C103 C108 P2 Pd2 128.2(3) . . . . ?
C110 C109 P2 C108 97.9(5) . . . . ?
C114 C109 P2 C108 -81.6(5) . . . . ?
C110 C109 P2 C64 3.2(5) . . . . ?
C114 C109 P2 C64 -176.3(4) . . . . ?
C110 C109 P2 Pd2 -129.6(4) . . . . ?
C114 C109 P2 Pd2 50.9(5) . . . . ?
C63 C64 P2 C108 -5.5(4) . . . . ?
C65 C64 P2 C108 -178.8(5) . . . . ?
C63 C64 P2 C109 100.1(4) . . . . ?
C65 C64 P2 C109 -73.2(5) . . . . ?
C63 C64 P2 Pd2 -129.5(3) . . . . ?
C65 C64 P2 Pd2 57.1(5) . . . . ?

_refine_diff_density_max         2.058
_refine_diff_density_min         -2.031
_refine_diff_density_rms         0.117

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_dmfe160201
_database_code_depnum_ccdc_archive 'CCDC 1455997'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H55 O5 P'
_chemical_formula_sum            'C52 H55 O5 P'
_chemical_formula_weight         790.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           199
_space_group_name_H-M_alt        'I 21 3'
_space_group_name_Hall           'I 2b 2c 3'

_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'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'z, x, y'
'y, z, x'
'-z, -x+1/2, y'
'-y+1/2, z, -x'
'z, -x, -y+1/2'
'-y, -z+1/2, x'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-z+1/2, -x+1, y+1/2'
'-y+1, z+1/2, -x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1/2, -z+1, x+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'

_cell_length_a                   38.0572(4)
_cell_length_b                   38.0572(4)
_cell_length_c                   38.0572(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     55120.2(17)
_cell_formula_units_Z            48
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      63.56

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             20256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.880
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'Cu-ImuS microfocus tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            161417
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         66.704
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             16277
_reflns_number_gt                13929
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.978

_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-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²+11.7206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         16277
_refine_ls_number_parameters     1074
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.054
_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
C1 C 0.77286(9) 0.15191(10) 0.15202(10) 0.0481(9) Uani 1 1 d . . . . .
C2 C 0.76387(9) 0.15071(10) 0.11614(10) 0.0470(8) Uani 1 1 d . . . . .
C3 C 0.74757(9) 0.12195(10) 0.10158(10) 0.0486(9) Uani 1 1 d . . . . .
C4 C 0.74108(10) 0.09269(11) 0.12345(11) 0.0521(9) Uani 1 1 d . . . . .
C5 C 0.74761(10) 0.09397(11) 0.15965(11) 0.0561(10) Uani 1 1 d . . . . .
C6 C 0.76419(10) 0.12381(11) 0.17351(11) 0.0548(10) Uani 1 1 d . . . . .
H6 H 0.7695 0.1248 0.1979 0.066 Uiso 1 1 calc R U . . .
C7 C 0.73310(10) 0.12114(11) 0.06448(11) 0.0527(9) Uani 1 1 d . . . . .
H7A H 0.7396 0.0988 0.0529 0.063 Uiso 1 1 calc R U . . .
H7B H 0.7431 0.1408 0.0506 0.063 Uiso 1 1 calc R U . . .
C8 C 0.69312(10) 0.12453(10) 0.06617(10) 0.0475(9) Uani 1 1 d . . . . .
C9 C 0.67810(10) 0.15266(10) 0.08372(10) 0.0490(9) Uani 1 1 d . . . . .
H9 H 0.6927 0.1708 0.0928 0.059 Uiso 1 1 calc R U . . .
C10 C 0.64239(11) 0.15467(11) 0.08818(11) 0.0531(9) Uani 1 1 d . . . . .
H10 H 0.6323 0.1745 0.0995 0.064 Uiso 1 1 calc R U . . .
C11 C 0.62107(11) 0.12788(11) 0.07631(12) 0.0568(10) Uani 1 1 d . . . . .
H11 H 0.5965 0.1288 0.0806 0.068 Uiso 1 1 calc R U . . .
C12 C 0.63510(11) 0.09960(11) 0.05822(10) 0.0548(10) Uani 1 1 d . . . . .
C13 C 0.67132(10) 0.09894(10) 0.05240(10) 0.0489(9) Uani 1 1 d . . . . .
C14 C 0.61084(13) 0.07008(13) 0.04635(13) 0.0698(13) Uani 1 1 d . . . . .
H14A H 0.5951 0.0787 0.0275 0.084 Uiso 1 1 calc R U . . .
H14B H 0.6250 0.0505 0.0367 0.084 Uiso 1 1 calc R U . . .
C15 C 0.58923(12) 0.05707(12) 0.07680(14) 0.0655(12) Uani 1 1 d . . . . .
C16 C 0.55390(14) 0.06582(14) 0.08023(17) 0.0795(14) Uani 1 1 d . . . . .
H16 H 0.5423 0.0779 0.0617 0.095 Uiso 1 1 calc R U . . .
C17 C 0.53569(13) 0.05715(14) 0.11002(18) 0.0827(16) Uani 1 1 d . . . . .
H17 H 0.5112 0.0618 0.1114 0.099 Uiso 1 1 calc R U . . .
C18 C 0.55283(14) 0.04148(14) 0.13839(17) 0.0824(16) Uani 1 1 d . . . . .
H18 H 0.5403 0.0371 0.1595 0.099 Uiso 1 1 calc R U . . .
C19 C 0.58837(12) 0.03207(12) 0.13600(15) 0.0696(13) Uani 1 1 d . . . . .
C20 C 0.60529(11) 0.03900(12) 0.10381(14) 0.0643(12) Uani 1 1 d . . . . .
C21 C 0.60883(13) 0.01887(14) 0.16747(15) 0.0776(14) Uani 1 1 d . . . . .
H21A H 0.6221 -0.0025 0.1610 0.093 Uiso 1 1 calc R U . . .
H21B H 0.5924 0.0127 0.1867 0.093 Uiso 1 1 calc R U . . .
C22 C 0.63428(12) 0.04720(13) 0.18005(13) 0.0673(12) Uani 1 1 d . . . . .
C23 C 0.62148(14) 0.07952(16) 0.19016(15) 0.0830(15) Uani 1 1 d . . . . .
H23 H 0.5968 0.0834 0.1908 0.100 Uiso 1 1 calc R U . . .
C24 C 0.64424(15) 0.10664(15) 0.19949(16) 0.0841(15) Uani 1 1 d . . . . .
H24 H 0.6353 0.1286 0.2073 0.101 Uiso 1 1 calc R U . . .
C25 C 0.67990(14) 0.10118(14) 0.19717(13) 0.0751(14) Uani 1 1 d . . . . .
H25 H 0.6954 0.1200 0.2024 0.090 Uiso 1 1 calc R U . . .
C26 C 0.69374(12) 0.06913(12) 0.18744(11) 0.0595(11) Uani 1 1 d . . . . .
C27 C 0.67068(12) 0.04237(12) 0.18008(12) 0.0609(11) Uani 1 1 d . . . . .
C28 C 0.73348(12) 0.06492(12) 0.18318(13) 0.0668(12) Uani 1 1 d . . . . .
H28A H 0.7450 0.0661 0.2065 0.080 Uiso 1 1 calc R U . . .
H28B H 0.7388 0.0417 0.1727 0.080 Uiso 1 1 calc R U . . .
C29 C 0.7504(2) 0.03673(16) 0.0998(2) 0.118(3) Uani 1 1 d . . . . .
H29A H 0.7603 0.0428 0.0765 0.142 Uiso 0.55 1 calc R U P A 1
H29B H 0.7700 0.0371 0.1169 0.142 Uiso 0.55 1 calc R U P A 1
H29C H 0.7706 0.0481 0.0881 0.142 Uiso 0.45 1 calc R U P B 2
H29D H 0.7592 0.0257 0.1216 0.142 Uiso 0.45 1 calc R U P B 2
C30 C 0.7372(5) 0.0020(4) 0.0980(5) 0.120(4) Uani 0.55 1 d . . P C 1
H30A H 0.7253 -0.0029 0.1207 0.144 Uiso 0.55 1 calc R U P C 1
H30B H 0.7187 0.0018 0.0797 0.144 Uiso 0.55 1 calc R U P C 1
C31 C 0.7597(5) -0.0267(4) 0.0911(5) 0.120(4) Uani 0.55 1 d . . P C 1
H31A H 0.7831 -0.0179 0.0851 0.180 Uiso 0.55 1 calc R U P C 1
H31B H 0.7503 -0.0404 0.0714 0.180 Uiso 0.55 1 calc R U P C 1
H31C H 0.7611 -0.0417 0.1120 0.180 Uiso 0.55 1 calc R U P C 1
C30B C 0.7381(6) 0.0105(5) 0.0780(7) 0.120(4) Uani 0.45 1 d . . P C 2
H30C H 0.7304 0.0219 0.0559 0.144 Uiso 0.45 1 calc R U P C 2
H30D H 0.7169 0.0005 0.0892 0.144 Uiso 0.45 1 calc R U P C 2
C31B C 0.7617(6) -0.0205(5) 0.0677(6) 0.120(4) Uani 0.45 1 d . . P C 2
H31D H 0.7587 -0.0396 0.0847 0.180 Uiso 0.45 1 calc R U P C 2
H31E H 0.7863 -0.0129 0.0675 0.180 Uiso 0.45 1 calc R U P C 2
H31F H 0.7551 -0.0289 0.0442 0.180 Uiso 0.45 1 calc R U P C 2
C32 C 0.6959(2) 0.08036(18) -0.00159(14) 0.119(3) Uani 1 1 d D . . . .
H32A H 0.7044 0.1049 -0.0008 0.142 Uiso 0.75 1 calc R U P D 1
H32B H 0.7164 0.0655 -0.0077 0.142 Uiso 0.75 1 calc R U P D 1
H32C H 0.7212 0.0861 -0.0033 0.142 Uiso 0.25 1 calc R U P E 2
H32D H 0.6816 0.0997 -0.0115 0.142 Uiso 0.25 1 calc R U P E 2
C33 C 0.6720(2) 0.0780(2) -0.02949(19) 0.0897(16) Uani 0.75 1 d D . P F 1
H33A H 0.6824 0.0879 -0.0511 0.108 Uiso 0.75 1 calc R U P F 1
H33B H 0.6504 0.0914 -0.0239 0.108 Uiso 0.75 1 calc R U P F 1
C34 C 0.6632(2) 0.03941(19) -0.03486(19) 0.0897(16) Uani 0.75 1 d . . P F 1
H34A H 0.6739 0.0255 -0.0161 0.135 Uiso 0.75 1 calc R U P F 1
H34B H 0.6723 0.0316 -0.0576 0.135 Uiso 0.75 1 calc R U P F 1
H34C H 0.6376 0.0363 -0.0343 0.135 Uiso 0.75 1 calc R U P F 1
C33B C 0.6868(6) 0.0438(3) -0.0181(6) 0.0897(16) Uani 0.25 1 d D . P F 2
H33C H 0.6651 0.0344 -0.0073 0.108 Uiso 0.25 1 calc R U P F 2
H33D H 0.6828 0.0463 -0.0437 0.108 Uiso 0.25 1 calc R U P F 2
C34B C 0.7178(6) 0.0186(5) -0.0112(6) 0.0897(16) Uani 0.25 1 d D . P F 2
H34D H 0.7375 0.0247 -0.0267 0.135 Uiso 0.25 1 calc R U P F 2
H34E H 0.7104 -0.0056 -0.0160 0.135 Uiso 0.25 1 calc R U P F 2
H34F H 0.7253 0.0206 0.0133 0.135 Uiso 0.25 1 calc R U P F 2
C35 C 0.6450(3) 0.0010(3) 0.0731(3) 0.0731(18) Uani 0.55 1 d . . P G 1
H35A H 0.6254 0.0014 0.0560 0.088 Uiso 0.55 1 calc R U P G 1
H35B H 0.6672 0.0053 0.0602 0.088 Uiso 0.55 1 calc R U P G 1
C36 C 0.6464(4) -0.0340(3) 0.0913(3) 0.102(2) Uani 0.55 1 d . . P G 1
H36A H 0.6252 -0.0369 0.1061 0.122 Uiso 0.55 1 calc R U P G 1
H36B H 0.6672 -0.0348 0.1069 0.122 Uiso 0.55 1 calc R U P G 1
C37 C 0.6485(4) -0.0641(4) 0.0647(5) 0.102(2) Uani 0.55 1 d . . P G 1
H37A H 0.6607 -0.0560 0.0435 0.153 Uiso 0.55 1 calc R U P G 1
H37B H 0.6247 -0.0717 0.0585 0.153 Uiso 0.55 1 calc R U P G 1
H37C H 0.6614 -0.0838 0.0750 0.153 Uiso 0.55 1 calc R U P G 1
C35B C 0.6443(3) -0.0090(3) 0.1011(3) 0.0731(18) Uani 0.45 1 d . . P G 2
H35C H 0.6256 -0.0203 0.1152 0.088 Uiso 0.45 1 calc R U P G 2
H35D H 0.6674 -0.0151 0.1114 0.088 Uiso 0.45 1 calc R U P G 2
C36B C 0.6424(5) -0.0209(4) 0.0633(4) 0.102(2) Uani 0.45 1 d . . P G 2
H36C H 0.6542 -0.0039 0.0476 0.122 Uiso 0.45 1 calc R U P G 2
H36D H 0.6176 -0.0236 0.0557 0.122 Uiso 0.45 1 calc R U P G 2
C37B C 0.6629(5) -0.0591(5) 0.0631(6) 0.102(2) Uani 0.45 1 d . . P G 2
H37D H 0.6883 -0.0552 0.0649 0.153 Uiso 0.45 1 calc R U P G 2
H37E H 0.6577 -0.0715 0.0411 0.153 Uiso 0.45 1 calc R U P G 2
H37F H 0.6549 -0.0733 0.0830 0.153 Uiso 0.45 1 calc R U P G 2
C38 C 0.6918(2) -0.01100(18) 0.2021(2) 0.116(2) Uani 1 1 d D . . . .
H38A H 0.6699 -0.0147 0.2156 0.140 Uiso 0.4 1 calc R U P H 1
H38B H 0.7078 0.0031 0.2170 0.140 Uiso 0.4 1 calc R U P H 1
H38C H 0.6713 -0.0248 0.2101 0.140 Uiso 0.25 1 calc R U P I 2
H38D H 0.6999 0.0043 0.2215 0.140 Uiso 0.25 1 calc R U P I 2
H38E H 0.6728 -0.0091 0.2198 0.140 Uiso 0.35 1 calc R U P J 3
H38F H 0.7141 -0.0029 0.2128 0.140 Uiso 0.35 1 calc R U P J 3
C39 C 0.7088(7) -0.0468(7) 0.1958(12) 0.120(7) Uani 0.4 1 d D . P K 1
H39A H 0.7210 -0.0551 0.2173 0.144 Uiso 0.4 1 calc R U P K 1
H39B H 0.7260 -0.0455 0.1764 0.144 Uiso 0.4 1 calc R U P K 1
C40 C 0.6780(7) -0.0719(6) 0.1862(8) 0.173(7) Uani 0.4 1 d D . P K 1
H40A H 0.6646 -0.0775 0.2075 0.259 Uiso 0.4 1 calc R U P K 1
H40B H 0.6875 -0.0936 0.1761 0.259 Uiso 0.4 1 calc R U P K 1
H40C H 0.6626 -0.0604 0.1691 0.259 Uiso 0.4 1 calc R U P K 1
C39B C 0.7199(12) -0.0339(8) 0.1900(10) 0.120(7) Uani 0.25 1 d . . P K 2
H39C H 0.7183 -0.0529 0.2077 0.144 Uiso 0.25 1 calc R U P K 2
H39D H 0.7406 -0.0200 0.1974 0.144 Uiso 0.25 1 calc R U P K 2
C40B C 0.7354(13) -0.0541(10) 0.1592(12) 0.173(7) Uani 0.25 1 d . . P K 2
H40D H 0.7163 -0.0638 0.1448 0.259 Uiso 0.25 1 calc R U P K 2
H40E H 0.7501 -0.0733 0.1680 0.259 Uiso 0.25 1 calc R U P K 2
H40F H 0.7497 -0.0383 0.1448 0.259 Uiso 0.25 1 calc R U P K 2
C39C C 0.6952(11) -0.0486(8) 0.1888(13) 0.120(7) Uani 0.35 1 d . . P K 3
H39E H 0.6735 -0.0563 0.1767 0.144 Uiso 0.35 1 calc R U P K 3
H39F H 0.7154 -0.0512 0.1727 0.144 Uiso 0.35 1 calc R U P K 3
C40C C 0.7006(9) -0.0679(7) 0.2204(8) 0.173(7) Uani 0.35 1 d . . P K 3
H40G H 0.7257 -0.0682 0.2261 0.259 Uiso 0.35 1 calc R U P K 3
H40H H 0.6922 -0.0920 0.2173 0.259 Uiso 0.35 1 calc R U P K 3
H40I H 0.6876 -0.0567 0.2396 0.259 Uiso 0.35 1 calc R U P K 3
C41 C 0.78972(9) 0.18495(10) 0.16303(11) 0.0480(9) Uani 1 1 d . . . . .
C42 C 0.80082(10) 0.19420(12) 0.19655(11) 0.0556(10) Uani 1 1 d . . . . .
H42 H 0.7987 0.1779 0.2153 0.067 Uiso 1 1 calc R U . . .
C43 C 0.81502(11) 0.22711(11) 0.20257(11) 0.0565(10) Uani 1 1 d . . . . .
H43 H 0.8224 0.2333 0.2256 0.068 Uiso 1 1 calc R U . . .
C44 C 0.81865(11) 0.25114(11) 0.17552(11) 0.0565(10) Uani 1 1 d . . . . .
H44 H 0.8286 0.2736 0.1801 0.068 Uiso 1 1 calc R U . . .
C45 C 0.80787(10) 0.24254(10) 0.14182(11) 0.0512(9) Uani 1 1 d . . . . .
H45 H 0.8104 0.2589 0.1231 0.061 Uiso 1 1 calc R U . . .
C46 C 0.79332(10) 0.20948(10) 0.13574(11) 0.0488(9) Uani 1 1 d . . . . .
C47 C 0.81073(10) 0.18459(10) 0.06483(10) 0.0482(9) Uani 1 1 d . . . . .
C48 C 0.84254(11) 0.17080(11) 0.07511(12) 0.0571(10) Uani 1 1 d . . . . .
H48 H 0.8465 0.1656 0.0992 0.069 Uiso 1 1 calc R U . . .
C49 C 0.86856(14) 0.16443(13) 0.05109(14) 0.0723(13) Uani 1 1 d . . . . .
H49 H 0.8904 0.1550 0.0586 0.087 Uiso 1 1 calc R U . . .
C50 C 0.86289(16) 0.17174(13) 0.01585(15) 0.0797(16) Uani 1 1 d . . . . .
H50 H 0.8808 0.1671 -0.0009 0.096 Uiso 1 1 calc R U . . .
C51 C 0.83131(17) 0.18563(13) 0.00533(13) 0.0758(15) Uani 1 1 d . . . . .
H51 H 0.8275 0.1906 -0.0188 0.091 Uiso 1 1 calc R U . . .
C52 C 0.80507(13) 0.19240(12) 0.02949(11) 0.0601(11) Uani 1 1 d . . . . .
H52 H 0.7834 0.2023 0.0221 0.072 Uiso 1 1 calc R U . . .
C53 C 0.85900(9) 0.15211(9) 0.26567(9) 0.0417(8) Uani 1 1 d . . . . .
C54 C 0.85984(10) 0.11693(9) 0.25412(9) 0.0425(8) Uani 1 1 d . . . . .
C55 C 0.88876(9) 0.10324(9) 0.23664(9) 0.0405(8) Uani 1 1 d . . . . .
C56 C 0.91787(9) 0.12563(10) 0.23185(9) 0.0420(8) Uani 1 1 d . . . . .
C57 C 0.91709(10) 0.16096(9) 0.24148(9) 0.0423(8) Uani 1 1 d . . . . .
C58 C 0.88747(10) 0.17363(10) 0.25869(9) 0.0440(8) Uani 1 1 d . . . . .
H58 H 0.8868 0.1975 0.2658 0.053 Uiso 1 1 calc R U . . .
C59 C 0.88874(10) 0.06719(9) 0.21978(9) 0.0434(8) Uani 1 1 d . . . . .
H59A H 0.8694 0.0529 0.2297 0.052 Uiso 1 1 calc R U . . .
H59B H 0.9112 0.0551 0.2249 0.052 Uiso 1 1 calc R U . . .
C60 C 0.88404(10) 0.07063(9) 0.18017(10) 0.0439(8) Uani 1 1 d . . . . .
C61 C 0.85379(10) 0.08614(10) 0.16687(10) 0.0455(8) Uani 1 1 d . . . . .
H61 H 0.8357 0.0932 0.1826 0.055 Uiso 1 1 calc R U . . .
C62 C 0.84962(11) 0.09150(12) 0.13127(10) 0.0556(10) Uani 1 1 d . . . . .
H62 H 0.8284 0.1011 0.1224 0.067 Uiso 1 1 calc R U . . .
C63 C 0.87665(12) 0.08272(12) 0.10857(11) 0.0578(10) Uani 1 1 d . . . . .
H63 H 0.8742 0.0874 0.0842 0.069 Uiso 1 1 calc R U . . .
C64 C 0.90733(10) 0.06710(10) 0.12084(10) 0.0483(9) Uani 1 1 d . . . . .
C65 C 0.91004(10) 0.06026(9) 0.15671(10) 0.0450(8) Uani 1 1 d . . . . .
C66 C 0.93747(12) 0.05960(11) 0.09517(11) 0.0567(10) Uani 1 1 d . . . . .
H66A H 0.9573 0.0487 0.1081 0.068 Uiso 1 1 calc R U . . .
H66B H 0.9294 0.0426 0.0772 0.068 Uiso 1 1 calc R U . . .
C67 C 0.95012(11) 0.09279(11) 0.07723(10) 0.0537(10) Uani 1 1 d . . . . .
C68 C 0.94402(12) 0.09796(13) 0.04132(11) 0.0602(11) Uani 1 1 d . . . . .
H68 H 0.9329 0.0802 0.0278 0.072 Uiso 1 1 calc R U . . .
C69 C 0.95431(12) 0.12919(12) 0.02560(11) 0.0611(11) Uani 1 1 d . . . . .
H69 H 0.9509 0.1325 0.0011 0.073 Uiso 1 1 calc R U . . .
C70 C 0.96943(11) 0.15539(12) 0.04528(11) 0.0583(11) Uani 1 1 d . . . . .
H70 H 0.9759 0.1768 0.0341 0.070 Uiso 1 1 calc R U . . .
C71 C 0.97559(10) 0.15154(11) 0.08103(10) 0.0531(10) Uani 1 1 d . . . . .
C72 C 0.96706(10) 0.11886(11) 0.09606(10) 0.0501(9) Uani 1 1 d . . . . .
C73 C 0.98899(11) 0.18203(11) 0.10325(11) 0.0562(10) Uani 1 1 d . . . . .
H73A H 1.0110 0.1750 0.1152 0.067 Uiso 1 1 calc R U . . .
H73B H 0.9943 0.2023 0.0878 0.067 Uiso 1 1 calc R U . . .
C74 C 0.96199(10) 0.19285(10) 0.13057(10) 0.0503(9) Uani 1 1 d . . . . .
C75 C 0.92959(11) 0.20553(11) 0.11987(11) 0.0565(10) Uani 1 1 d . . . . .
H75 H 0.9253 0.2091 0.0955 0.068 Uiso 1 1 calc R U . . .
C76 C 0.90346(11) 0.21314(12) 0.14377(11) 0.0583(10) Uani 1 1 d . . . . .
H76 H 0.8815 0.2222 0.1359 0.070 Uiso 1 1 calc R U . . .
C77 C 0.90923(10) 0.20763(10) 0.17895(11) 0.0512(9) Uani 1 1 d . . . . .
H77 H 0.8910 0.2125 0.1953 0.061 Uiso 1 1 calc R U . . .
C78 C 0.94137(10) 0.19496(9) 0.19117(10) 0.0451(8) Uani 1 1 d . . . . .
C79 C 0.96783(10) 0.18920(9) 0.16647(10) 0.0453(8) Uani 1 1 d . . . . .
C80 C 0.94562(10) 0.18626(10) 0.22994(10) 0.0450(8) Uani 1 1 d . . . . .
H80A H 0.9690 0.1755 0.2340 0.054 Uiso 1 1 calc R U . . .
H80B H 0.9442 0.2081 0.2440 0.054 Uiso 1 1 calc R U . . .
C81 C 0.97880(11) 0.10862(11) 0.23433(12) 0.0553(10) Uani 1 1 d . . . . .
H81A H 0.9743 0.1138 0.2594 0.066 Uiso 1 1 calc R U . . .
H81B H 0.9959 0.1261 0.2254 0.066 Uiso 1 1 calc R U . . .
C82 C 0.99383(11) 0.07254(12) 0.23090(12) 0.0588(10) Uani 1 1 d . . . . .
H82A H 0.9953 0.0662 0.2057 0.071 Uiso 1 1 calc R U . . .
H82B H 0.9780 0.0555 0.2425 0.071 Uiso 1 1 calc R U . . .
C83 C 1.03028(14) 0.07009(16) 0.24735(15) 0.0849(16) Uani 1 1 d . . . . .
H83A H 1.0457 0.0877 0.2367 0.127 Uiso 1 1 calc R U . . .
H83B H 1.0400 0.0466 0.2433 0.127 Uiso 1 1 calc R U . . .
H83C H 1.0286 0.0744 0.2727 0.127 Uiso 1 1 calc R U . . .
C84 C 0.94087(16) 0.00694(11) 0.16516(13) 0.0736(14) Uani 1 1 d D . . . .
H84A H 0.9648 0.0001 0.1577 0.088 Uiso 1 1 calc R U . . .
H84B H 0.9245 0.0003 0.1461 0.088 Uiso 1 1 calc R U . . .
C85 C 0.9318(2) -0.01273(13) 0.19627(14) 0.0900(18) Uani 1 1 d D . . . .
H85A H 0.9071 -0.0078 0.2025 0.108 Uiso 1 1 calc R U . . .
H85B H 0.9467 -0.0047 0.2160 0.108 Uiso 1 1 calc R U . . .
C86 C 0.93650(18) -0.05224(13) 0.19149(14) 0.0848(16) Uani 1 1 d . . . . .
H86A H 0.9260 -0.0595 0.1692 0.127 Uiso 1 1 calc R U . . .
H86B H 0.9250 -0.0647 0.2109 0.127 Uiso 1 1 calc R U . . .
H86C H 0.9616 -0.0580 0.1914 0.127 Uiso 1 1 calc R U . . .
C87 C 1.00963(12) 0.10740(13) 0.14036(13) 0.0663(12) Uani 1 1 d . . . . .
H87A H 1.0125 0.1105 0.1660 0.080 Uiso 1 1 calc R U . . .
H87B H 1.0242 0.1254 0.1285 0.080 Uiso 1 1 calc R U . . .
C88 C 1.02284(14) 0.07173(14) 0.13037(15) 0.0761(14) Uani 1 1 d . . . . .
H88A H 1.0208 0.0684 0.1047 0.091 Uiso 1 1 calc R U . . .
H88B H 1.0087 0.0534 0.1422 0.091 Uiso 1 1 calc R U . . .
C89 C 1.06141(14) 0.06872(16) 0.14163(19) 0.096(2) Uani 1 1 d . . . . .
H89A H 1.0750 0.0879 0.1311 0.145 Uiso 1 1 calc R U . . .
H89B H 1.0709 0.0461 0.1337 0.145 Uiso 1 1 calc R U . . .
H89C H 1.0630 0.0702 0.1673 0.145 Uiso 1 1 calc R U . . .
C90 C 1.02252(11) 0.20724(12) 0.18974(13) 0.0619(11) Uani 1 1 d . . . . .
H90A H 1.0108 0.2194 0.2095 0.074 Uiso 1 1 calc R U . . .
H90B H 1.0254 0.2243 0.1703 0.074 Uiso 1 1 calc R U . . .
C91 C 1.05763(12) 0.19414(14) 0.20119(16) 0.0761(14) Uani 1 1 d . . . . .
H91A H 1.0542 0.1749 0.2184 0.091 Uiso 1 1 calc R U . . .
H91B H 1.0702 0.2134 0.2133 0.091 Uiso 1 1 calc R U . . .
C92 C 1.07994(15) 0.1810(2) 0.1717(2) 0.115(2) Uani 1 1 d . . . . .
H92A H 1.0688 0.1604 0.1611 0.173 Uiso 1 1 calc R U . . .
H92B H 1.1032 0.1746 0.1808 0.173 Uiso 1 1 calc R U . . .
H92C H 1.0825 0.1995 0.1540 0.173 Uiso 1 1 calc R U . . .
C93 C 0.82538(10) 0.16230(10) 0.28239(9) 0.0465(9) Uani 1 1 d . . . . .
C94 C 0.81629(11) 0.19567(11) 0.29461(10) 0.0510(9) Uani 1 1 d . . . . .
H94 H 0.8330 0.2142 0.2946 0.061 Uiso 1 1 calc R U . . .
C95 C 0.78219(12) 0.20135(12) 0.30686(12) 0.0618(11) Uani 1 1 d . . . . .
H95 H 0.7756 0.2240 0.3150 0.074 Uiso 1 1 calc R U . . .
C96 C 0.75805(12) 0.17439(13) 0.30724(12) 0.0648(12) Uani 1 1 d . . . . .
H96 H 0.7349 0.1787 0.3155 0.078 Uiso 1 1 calc R U . . .
C97 C 0.76712(11) 0.14106(12) 0.29573(11) 0.0570(10) Uani 1 1 d . . . . .
H97 H 0.7505 0.1225 0.2964 0.068 Uiso 1 1 calc R U . . .
C98 C 0.80047(10) 0.13528(10) 0.28336(10) 0.0465(9) Uani 1 1 d . . . . .
C99 C 0.82582(9) 0.06406(10) 0.29959(10) 0.0451(8) Uani 1 1 d . . . . .
C100 C 0.81705(11) 0.02916(11) 0.29284(12) 0.0552(10) Uani 1 1 d . . . . .
H100 H 0.8072 0.0230 0.2707 0.066 Uiso 1 1 calc R U . . .
C101 C 0.82245(13) 0.00356(12) 0.31778(13) 0.0670(12) Uani 1 1 d . . . . .
H101 H 0.8162 -0.0201 0.3130 0.080 Uiso 1 1 calc R U . . .
C102 C 0.83690(13) 0.01242(14) 0.34955(14) 0.0727(13) Uani 1 1 d . . . . .
H102 H 0.8411 -0.0053 0.3667 0.087 Uiso 1 1 calc R U . . .
C103 C 0.84544(13) 0.04689(15) 0.35682(12) 0.0722(13) Uani 1 1 d . . . . .
H103 H 0.8552 0.0528 0.3790 0.087 Uiso 1 1 calc R U . . .
C104 C 0.83991(11) 0.07316(12) 0.33186(11) 0.0585(10) Uani 1 1 d . . . . .
H104 H 0.8457 0.0969 0.3369 0.070 Uiso 1 1 calc R U . . .
O1 O 0.72606(8) 0.06329(8) 0.10939(8) 0.0634(7) Uani 1 1 d . . . . .
O2 O 0.68559(8) 0.07110(8) 0.03308(7) 0.0604(7) Uani 1 1 d . . . . .
O3 O 0.63957(8) 0.02893(9) 0.10060(9) 0.0702(8) Uani 1 1 d . . . . .
O4 O 0.68358(9) 0.00909(8) 0.17150(9) 0.0703(8) Uani 1 1 d . . . . .
O5 O 0.74650(7) 0.21247(8) 0.07907(8) 0.0597(7) Uani 1 1 d . . . . .
O6 O 0.94647(7) 0.11141(7) 0.21480(7) 0.0479(6) Uani 1 1 d . . . . .
O7 O 0.93983(7) 0.04368(7) 0.16931(7) 0.0535(7) Uani 1 1 d . . . . .
O8 O 0.97358(7) 0.11315(7) 0.13135(7) 0.0548(7) Uani 1 1 d . . . . .
O9 O 1.00103(6) 0.17815(7) 0.17814(7) 0.0485(6) Uani 1 1 d . . . . .
O10 O 0.79864(7) 0.07925(7) 0.23561(7) 0.0556(7) Uani 1 1 d . . . . .
P1 P 0.77533(2) 0.19215(3) 0.09546(3) 0.0461(2) Uani 1 1 d . . . . .
P2 P 0.81868(2) 0.09546(3) 0.26475(2) 0.0444(2) 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
C1 C6 1.386(6) . ?
C1 C2 1.408(5) . ?
C1 C41 1.473(6) . ?
C2 C3 1.375(6) . ?
C2 P1 1.816(4) . ?
C3 C4 1.412(6) . ?
C3 C7 1.516(6) . ?
C4 O1 1.366(5) . ?
C4 C5 1.401(6) . ?
C5 C6 1.402(6) . ?
C5 C28 1.521(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.528(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.383(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.372(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(6) . ?
C12 C14 1.523(6) . ?
C13 O2 1.399(5) . ?
C14 C15 1.505(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.379(7) . ?
C15 C16 1.391(7) . ?
C16 C17 1.369(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(7) . ?
C19 C21 1.514(8) . ?
C20 O3 1.365(5) . ?
C21 C22 1.526(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.378(8) . ?
C22 C27 1.397(7) . ?
C23 C24 1.393(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(6) . ?
C26 C28 1.529(7) . ?
C27 O4 1.397(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30B 1.38(3) . ?
C29 C30 1.416(17) . ?
C29 O1 1.418(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C30 C31 1.412(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30B C31B 1.53(2) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.403(9) . ?
C32 O2 1.421(7) . ?
C32 C33B 1.565(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33 C34 1.519(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33B C34B 1.545(14) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C36 1.504(17) . ?
C35 O3 1.505(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.531(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35B O3 1.454(13) . ?
C35B C36B 1.508(19) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.65(3) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38 O4 1.428(7) . ?
C38 C39B 1.45(4) . ?
C38 C39C 1.52(4) . ?
C38 C39 1.53(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 H38E 0.9900 . ?
C38 H38F 0.9900 . ?
C39 C40 1.56(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39B C40B 1.53(6) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C39C C40C 1.42(5) . ?
C39C H39E 0.9900 . ?
C39C H39F 0.9900 . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C41 C42 1.389(6) . ?
C41 C46 1.403(6) . ?
C42 C43 1.383(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(6) . ?
C45 H45 0.9500 . ?
C46 P1 1.804(4) . ?
C47 C48 1.376(6) . ?
C47 C52 1.394(6) . ?
C47 P1 1.805(4) . ?
C48 C49 1.369(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.384(5) . ?
C53 C54 1.410(5) . ?
C53 C93 1.480(5) . ?
C54 C55 1.388(5) . ?
C54 P2 1.812(4) . ?
C55 C56 1.410(5) . ?
C55 C59 1.515(5) . ?
C56 O6 1.378(4) . ?
C56 C57 1.394(5) . ?
C57 C58 1.390(5) . ?
C57 C80 1.516(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.524(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.389(5) . ?
C60 C65 1.390(5) . ?
C61 C62 1.380(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.384(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.393(5) . ?
C64 C66 1.534(5) . ?
C65 O7 1.383(4) . ?
C66 C67 1.514(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.383(6) . ?
C67 C68 1.400(6) . ?
C68 C69 1.387(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.373(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.407(6) . ?
C71 C73 1.524(6) . ?
C72 O8 1.383(5) . ?
C73 C74 1.519(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.386(6) . ?
C74 C79 1.391(6) . ?
C75 C76 1.378(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.373(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.394(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.395(5) . ?
C78 C80 1.521(5) . ?
C79 O9 1.404(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 O6 1.441(5) . ?
C81 C82 1.493(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.525(6) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O7 1.408(5) . ?
C84 C85 1.443(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.525(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 O8 1.431(5) . ?
C87 C88 1.497(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.534(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 O9 1.445(5) . ?
C90 C91 1.491(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.492(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.396(6) . ?
C93 C98 1.399(6) . ?
C94 C95 1.396(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.377(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.385(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.372(6) . ?
C97 H97 0.9500 . ?
C98 P2 1.811(4) . ?
C99 C104 1.384(6) . ?
C99 C100 1.393(6) . ?
C99 P2 1.806(4) . ?
C100 C101 1.376(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.370(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.379(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.395(6) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
O5 P1 1.480(3) . ?
O10 P2 1.481(3) . ?

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
C6 C1 C2 119.3(4) . . ?
C6 C1 C41 126.5(4) . . ?
C2 C1 C41 114.2(3) . . ?
C3 C2 C1 121.8(4) . . ?
C3 C2 P1 128.7(3) . . ?
C1 C2 P1 109.5(3) . . ?
C2 C3 C4 118.0(4) . . ?
C2 C3 C7 123.8(4) . . ?
C4 C3 C7 118.0(4) . . ?
O1 C4 C5 119.2(4) . . ?
O1 C4 C3 119.2(4) . . ?
C5 C4 C3 121.4(4) . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 C28 119.4(4) . . ?
C6 C5 C28 121.8(4) . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C3 C7 C8 108.7(3) . . ?
C3 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C3 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C13 C8 C9 118.6(4) . . ?
C13 C8 C7 121.5(4) . . ?
C9 C8 C7 119.8(4) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 118.3(4) . . ?
C11 C12 C14 119.2(4) . . ?
C13 C12 C14 122.6(4) . . ?
C8 C13 C12 121.3(4) . . ?
C8 C13 O2 120.0(4) . . ?
C12 C13 O2 118.7(4) . . ?
C15 C14 C12 110.2(4) . . ?
C15 C14 H14A 109.6 . . ?
C12 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C12 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C20 C15 C16 118.5(5) . . ?
C20 C15 C14 119.7(4) . . ?
C16 C15 C14 121.4(5) . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.5(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 116.7(5) . . ?
C18 C19 C21 122.0(5) . . ?
C20 C19 C21 121.0(4) . . ?
O3 C20 C15 119.8(5) . . ?
O3 C20 C19 117.5(5) . . ?
C15 C20 C19 122.6(4) . . ?
C19 C21 C22 109.9(4) . . ?
C19 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C19 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C27 117.9(4) . . ?
C23 C22 C21 119.6(5) . . ?
C27 C22 C21 122.4(5) . . ?
C22 C23 C24 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.8(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C27 C26 C25 117.8(5) . . ?
C27 C26 C28 122.2(4) . . ?
C25 C26 C28 119.9(4) . . ?
C26 C27 O4 119.7(4) . . ?
C26 C27 C22 122.4(5) . . ?
O4 C27 C22 117.9(4) . . ?
C5 C28 C26 109.6(3) . . ?
C5 C28 H28A 109.7 . . ?
C26 C28 H28A 109.7 . . ?
C5 C28 H28B 109.7 . . ?
C26 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30B C29 O1 116.8(11) . . ?
C30 C29 O1 116.5(9) . . ?
C30 C29 H29A 108.2 . . ?
O1 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
O1 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C30B C29 H29C 108.1 . . ?
O1 C29 H29C 108.1 . . ?
C30B C29 H29D 108.1 . . ?
O1 C29 H29D 108.1 . . ?
H29C C29 H29D 107.3 . . ?
C31 C30 C29 121.0(13) . . ?
C31 C30 H30A 107.1 . . ?
C29 C30 H30A 107.1 . . ?
C31 C30 H30B 107.1 . . ?
C29 C30 H30B 107.1 . . ?
H30A C30 H30B 106.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30B C31B 120.9(17) . . ?
C29 C30B H30C 107.1 . . ?
C31B C30B H30C 107.1 . . ?
C29 C30B H30D 107.1 . . ?
C31B C30B H30D 107.1 . . ?
H30C C30B H30D 106.8 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C33 C32 O2 120.5(7) . . ?
O2 C32 C33B 95.2(10) . . ?
C33 C32 H32A 107.2 . . ?
O2 C32 H32A 107.2 . . ?
C33 C32 H32B 107.2 . . ?
O2 C32 H32B 107.2 . . ?
H32A C32 H32B 106.8 . . ?
O2 C32 H32C 112.7 . . ?
C33B C32 H32C 112.7 . . ?
O2 C32 H32D 112.7 . . ?
C33B C32 H32D 112.7 . . ?
H32C C32 H32D 110.2 . . ?
C32 C33 C34 107.9(7) . . ?
C32 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34B C33B C32 108.4(14) . . ?
C34B C33B H33C 110.0 . . ?
C32 C33B H33C 110.0 . . ?
C34B C33B H33D 110.0 . . ?
C32 C33B H33D 110.0 . . ?
H33C C33B H33D 108.4 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36 C35 O3 108.0(8) . . ?
C36 C35 H35A 110.1 . . ?
O3 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
O3 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 C37 111.0(12) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C35B C36B 106.2(10) . . ?
O3 C35B H35C 110.5 . . ?
C36B C35B H35C 110.5 . . ?
O3 C35B H35D 110.5 . . ?
C36B C35B H35D 110.5 . . ?
H35C C35B H35D 108.7 . . ?
C35B C36B C37B 104.3(15) . . ?
C35B C36B H36C 110.9 . . ?
C37B C36B H36C 110.9 . . ?
C35B C36B H36D 110.9 . . ?
C37B C36B H36D 110.9 . . ?
H36C C36B H36D 108.9 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
O4 C38 C39B 102.9(14) . . ?
O4 C38 C39C 104.6(17) . . ?
O4 C38 C39 116.3(18) . . ?
O4 C38 H38A 108.2 . . ?
C39 C38 H38A 108.2 . . ?
O4 C38 H38B 108.2 . . ?
C39 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
O4 C38 H38C 111.2 . . ?
C39B C38 H38C 111.2 . . ?
O4 C38 H38D 111.2 . . ?
C39B C38 H38D 111.2 . . ?
H38C C38 H38D 109.1 . . ?
O4 C38 H38E 110.8 . . ?
C39C C38 H38E 110.8 . . ?
O4 C38 H38F 110.8 . . ?
C39C C38 H38F 110.8 . . ?
H38E C38 H38F 108.9 . . ?
C38 C39 C40 105.4(18) . . ?
C38 C39 H39A 110.7 . . ?
C40 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
C40 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39B C40B 146(3) . . ?
C38 C39B H39C 100.3 . . ?
C40B C39B H39C 100.3 . . ?
C38 C39B H39D 100.3 . . ?
C40B C39B H39D 100.3 . . ?
H39C C39B H39D 104.2 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C40C C39C C38 103(3) . . ?
C40C C39C H39E 111.3 . . ?
C38 C39C H39E 111.3 . . ?
C40C C39C H39F 111.3 . . ?
C38 C39C H39F 111.3 . . ?
H39E C39C H39F 109.2 . . ?
C39C C40C H40G 109.5 . . ?
C39C C40C H40H 109.5 . . ?
H40G C40C H40H 109.5 . . ?
C39C C40C H40I 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
C42 C41 C46 118.8(4) . . ?
C42 C41 C1 127.6(4) . . ?
C46 C41 C1 113.6(3) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.9(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.0(4) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C45 C46 C41 121.1(4) . . ?
C45 C46 P1 128.4(3) . . ?
C41 C46 P1 110.4(3) . . ?
C48 C47 C52 119.4(4) . . ?
C48 C47 P1 122.3(3) . . ?
C52 C47 P1 118.3(3) . . ?
C49 C48 C47 120.9(5) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 119.8(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.7(5) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 119.4(5) . . ?
C51 C52 H52 120.3 . . ?
C47 C52 H52 120.3 . . ?
C58 C53 C54 119.0(3) . . ?
C58 C53 C93 127.2(3) . . ?
C54 C53 C93 113.7(3) . . ?
C55 C54 C53 121.6(3) . . ?
C55 C54 P2 128.6(3) . . ?
C53 C54 P2 109.8(3) . . ?
C54 C55 C56 117.3(3) . . ?
C54 C55 C59 122.9(3) . . ?
C56 C55 C59 119.5(3) . . ?
O6 C56 C57 121.3(3) . . ?
O6 C56 C55 116.4(3) . . ?
C57 C56 C55 122.2(3) . . ?
C58 C57 C56 118.4(3) . . ?
C58 C57 C80 119.8(3) . . ?
C56 C57 C80 121.4(3) . . ?
C53 C58 C57 121.3(3) . . ?
C53 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C55 C59 C60 110.0(3) . . ?
C55 C59 H59A 109.7 . . ?
C60 C59 H59A 109.7 . . ?
C55 C59 H59B 109.7 . . ?
C60 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C61 C60 C65 118.4(3) . . ?
C61 C60 C59 119.6(3) . . ?
C65 C60 C59 121.9(3) . . ?
C62 C61 C60 121.1(4) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 119.5(4) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C62 C63 C64 121.2(4) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C65 118.1(4) . . ?
C63 C64 C66 119.6(3) . . ?
C65 C64 C66 122.3(4) . . ?
O7 C65 C60 119.3(3) . . ?
O7 C65 C64 119.1(3) . . ?
C60 C65 C64 121.6(3) . . ?
C67 C66 C64 111.7(3) . . ?
C67 C66 H66A 109.3 . . ?
C64 C66 H66A 109.3 . . ?
C67 C66 H66B 109.3 . . ?
C64 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?
C72 C67 C68 118.8(4) . . ?
C72 C67 C66 120.9(4) . . ?
C68 C67 C66 120.3(4) . . ?
C69 C68 C67 119.7(5) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C70 C69 C68 120.3(4) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 121.9(4) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 H70 119.0 . . ?
C70 C71 C72 116.9(4) . . ?
C70 C71 C73 121.3(4) . . ?
C72 C71 C73 121.7(4) . . ?
O8 C72 C67 118.3(4) . . ?
O8 C72 C71 119.5(4) . . ?
C67 C72 C71 122.1(4) . . ?
C74 C73 C71 111.1(3) . . ?
C74 C73 H73A 109.4 . . ?
C71 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C71 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C75 C74 C79 117.8(3) . . ?
C75 C74 C73 119.7(4) . . ?
C79 C74 C73 122.5(3) . . ?
C76 C75 C74 121.4(4) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C77 C76 C75 119.7(4) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C76 C77 C78 121.2(4) . . ?
C76 C77 H77 119.4 . . ?
C78 C77 H77 119.4 . . ?
C77 C78 C79 117.6(3) . . ?
C77 C78 C80 119.5(3) . . ?
C79 C78 C80 122.9(3) . . ?
C74 C79 C78 122.0(3) . . ?
C74 C79 O9 119.0(3) . . ?
C78 C79 O9 118.9(3) . . ?
C57 C80 C78 110.1(3) . . ?
C57 C80 H80A 109.6 . . ?
C78 C80 H80A 109.6 . . ?
C57 C80 H80B 109.6 . . ?
C78 C80 H80B 109.6 . . ?
H80A C80 H80B 108.2 . . ?
O6 C81 C82 110.5(3) . . ?
O6 C81 H81A 109.6 . . ?
C82 C81 H81A 109.6 . . ?
O6 C81 H81B 109.6 . . ?
C82 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
C81 C82 C83 111.6(4) . . ?
C81 C82 H82A 109.3 . . ?
C83 C82 H82A 109.3 . . ?
C81 C82 H82B 109.3 . . ?
C83 C82 H82B 109.3 . . ?
H82A C82 H82B 108.0 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O7 C84 C85 114.6(4) . . ?
O7 C84 H84A 108.6 . . ?
C85 C84 H84A 108.6 . . ?
O7 C84 H84B 108.6 . . ?
C85 C84 H84B 108.6 . . ?
H84A C84 H84B 107.6 . . ?
C84 C85 C86 112.7(5) . . ?
C84 C85 H85A 109.1 . . ?
C86 C85 H85A 109.1 . . ?
C84 C85 H85B 109.1 . . ?
C86 C85 H85B 109.1 . . ?
H85A C85 H85B 107.8 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O8 C87 C88 113.6(4) . . ?
O8 C87 H87A 108.9 . . ?
C88 C87 H87A 108.9 . . ?
O8 C87 H87B 108.9 . . ?
C88 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
C87 C88 C89 108.6(5) . . ?
C87 C88 H88A 110.0 . . ?
C89 C88 H88A 110.0 . . ?
C87 C88 H88B 110.0 . . ?
C89 C88 H88B 110.0 . . ?
H88A C88 H88B 108.4 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O9 C90 C91 109.9(4) . . ?
O9 C90 H90A 109.7 . . ?
C91 C90 H90A 109.7 . . ?
O9 C90 H90B 109.7 . . ?
C91 C90 H90B 109.7 . . ?
H90A C90 H90B 108.2 . . ?
C90 C91 C92 113.7(5) . . ?
C90 C91 H91A 108.8 . . ?
C92 C91 H91A 108.8 . . ?
C90 C91 H91B 108.8 . . ?
C92 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C98 119.5(3) . . ?
C94 C93 C53 126.6(4) . . ?
C98 C93 C53 113.8(3) . . ?
C95 C94 C93 118.8(4) . . ?
C95 C94 H94 120.6 . . ?
C93 C94 H94 120.6 . . ?
C96 C95 C94 120.6(4) . . ?
C96 C95 H95 119.7 . . ?
C94 C95 H95 119.7 . . ?
C95 C96 C97 120.8(4) . . ?
C95 C96 H96 119.6 . . ?
C97 C96 H96 119.6 . . ?
C98 C97 C96 119.1(4) . . ?
C98 C97 H97 120.5 . . ?
C96 C97 H97 120.5 . . ?
C97 C98 C93 121.2(4) . . ?
C97 C98 P2 128.5(3) . . ?
C93 C98 P2 110.2(3) . . ?
C104 C99 C100 119.7(4) . . ?
C104 C99 P2 123.0(3) . . ?
C100 C99 P2 117.3(3) . . ?
C101 C100 C99 120.8(4) . . ?
C101 C100 H100 119.6 . . ?
C99 C100 H100 119.6 . . ?
C102 C101 C100 119.6(5) . . ?
C102 C101 H101 120.2 . . ?
C100 C101 H101 120.2 . . ?
C101 C102 C103 120.4(4) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C102 C103 C104 120.6(5) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 H103 119.7 . . ?
C99 C104 C103 118.9(4) . . ?
C99 C104 H104 120.6 . . ?
C103 C104 H104 120.6 . . ?
C4 O1 C29 114.3(4) . . ?
C13 O2 C32 114.0(4) . . ?
C20 O3 C35B 113.3(6) . . ?
C20 O3 C35 113.0(5) . . ?
C27 O4 C38 111.8(4) . . ?
C56 O6 C81 117.4(3) . . ?
C65 O7 C84 115.9(4) . . ?
C72 O8 C87 115.4(3) . . ?
C79 O9 C90 112.1(3) . . ?
O5 P1 C46 116.65(18) . . ?
O5 P1 C47 111.37(18) . . ?
C46 P1 C47 108.90(18) . . ?
O5 P1 C2 117.27(17) . . ?
C46 P1 C2 92.31(18) . . ?
C47 P1 C2 108.73(18) . . ?
O10 P2 C99 110.59(17) . . ?
O10 P2 C98 116.39(17) . . ?
C99 P2 C98 108.92(17) . . ?
O10 P2 C54 117.77(16) . . ?
C99 P2 C54 109.42(16) . . ?
C98 P2 C54 92.35(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.9(6) . . . . ?
C41 C1 C2 C3 -179.3(3) . . . . ?
C6 C1 C2 P1 175.6(3) . . . . ?
C41 C1 C2 P1 -1.7(4) . . . . ?
C1 C2 C3 C4 -2.2(5) . . . . ?
P1 C2 C3 C4 -179.2(3) . . . . ?
C1 C2 C3 C7 171.7(3) . . . . ?
P1 C2 C3 C7 -5.3(6) . . . . ?
C2 C3 C4 O1 -177.7(3) . . . . ?
C7 C3 C4 O1 8.0(5) . . . . ?
C2 C3 C4 C5 6.5(6) . . . . ?
C7 C3 C4 C5 -167.8(4) . . . . ?
O1 C4 C5 C6 177.8(4) . . . . ?
C3 C4 C5 C6 -6.4(6) . . . . ?
O1 C4 C5 C28 -8.2(6) . . . . ?
C3 C4 C5 C28 167.6(4) . . . . ?
C2 C1 C6 C5 2.0(6) . . . . ?
C41 C1 C6 C5 179.0(4) . . . . ?
C4 C5 C6 C1 2.1(6) . . . . ?
C28 C5 C6 C1 -171.8(4) . . . . ?
C2 C3 C7 C8 -103.7(4) . . . . ?
C4 C3 C7 C8 70.2(4) . . . . ?
C3 C7 C8 C13 -121.2(4) . . . . ?
C3 C7 C8 C9 54.8(5) . . . . ?
C13 C8 C9 C10 1.7(6) . . . . ?
C7 C8 C9 C10 -174.4(4) . . . . ?
C8 C9 C10 C11 2.4(6) . . . . ?
C9 C10 C11 C12 -3.3(6) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C10 C11 C12 C14 178.5(4) . . . . ?
C9 C8 C13 C12 -5.0(6) . . . . ?
C7 C8 C13 C12 171.0(4) . . . . ?
C9 C8 C13 O2 176.9(3) . . . . ?
C7 C8 C13 O2 -7.1(6) . . . . ?
C11 C12 C13 C8 4.1(6) . . . . ?
C14 C12 C13 C8 -174.2(4) . . . . ?
C11 C12 C13 O2 -177.8(4) . . . . ?
C14 C12 C13 O2 3.9(6) . . . . ?
C11 C12 C14 C15 -51.9(6) . . . . ?
C13 C12 C14 C15 126.4(5) . . . . ?
C12 C14 C15 C20 -68.9(6) . . . . ?
C12 C14 C15 C16 104.6(5) . . . . ?
C20 C15 C16 C17 1.0(7) . . . . ?
C14 C15 C16 C17 -172.5(4) . . . . ?
C15 C16 C17 C18 4.3(8) . . . . ?
C16 C17 C18 C19 -4.5(8) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C17 C18 C19 C21 172.9(5) . . . . ?
C16 C15 C20 O3 177.6(4) . . . . ?
C14 C15 C20 O3 -8.8(6) . . . . ?
C16 C15 C20 C19 -6.3(7) . . . . ?
C14 C15 C20 C19 167.4(4) . . . . ?
C18 C19 C20 O3 -177.8(4) . . . . ?
C21 C19 C20 O3 8.7(6) . . . . ?
C18 C19 C20 C15 5.9(6) . . . . ?
C21 C19 C20 C15 -167.5(4) . . . . ?
C18 C19 C21 C22 -106.9(5) . . . . ?
C20 C19 C21 C22 66.3(6) . . . . ?
C19 C21 C22 C23 58.7(7) . . . . ?
C19 C21 C22 C27 -117.9(5) . . . . ?
C27 C22 C23 C24 1.1(8) . . . . ?
C21 C22 C23 C24 -175.6(5) . . . . ?
C22 C23 C24 C25 2.5(9) . . . . ?
C23 C24 C25 C26 -3.1(9) . . . . ?
C24 C25 C26 C27 -0.1(8) . . . . ?
C24 C25 C26 C28 176.5(5) . . . . ?
C25 C26 C27 O4 -177.4(4) . . . . ?
C28 C26 C27 O4 6.0(6) . . . . ?
C25 C26 C27 C22 4.0(7) . . . . ?
C28 C26 C27 C22 -172.5(4) . . . . ?
C23 C22 C27 C26 -4.5(7) . . . . ?
C21 C22 C27 C26 172.2(4) . . . . ?
C23 C22 C27 O4 176.9(4) . . . . ?
C21 C22 C27 O4 -6.4(7) . . . . ?
C4 C5 C28 C26 -73.5(5) . . . . ?
C6 C5 C28 C26 100.3(5) . . . . ?
C27 C26 C28 C5 125.8(4) . . . . ?
C25 C26 C28 C5 -50.7(6) . . . . ?
C30B C29 C30 C31 85(3) . . . . ?
O1 C29 C30 C31 -175.6(14) . . . . ?
C30 C29 C30B C31B -78(3) . . . . ?
O1 C29 C30B C31B -176.7(13) . . . . ?
O2 C32 C33 C34 -66.2(9) . . . . ?
C33B C32 C33 C34 11.0(11) . . . . ?
C33 C32 C33B C34B 155(2) . . . . ?
O2 C32 C33B C34B -82.2(16) . . . . ?
O3 C35 C36 C37 174.8(10) . . . . ?
O3 C35B C36B C37B 158.1(10) . . . . ?
O4 C38 C39 C40 -80(3) . . . . ?
C39B C38 C39 C40 -145(7) . . . . ?
C39C C38 C39 C40 -18(8) . . . . ?
O4 C38 C39B C40B -32(6) . . . . ?
C39C C38 C39B C40B 66(5) . . . . ?
C39 C38 C39B C40B 92(8) . . . . ?
O4 C38 C39C C40C -176(2) . . . . ?
C39B C38 C39C C40C 91(3) . . . . ?
C39 C38 C39C C40C 59(8) . . . . ?
C6 C1 C41 C42 1.4(7) . . . . ?
C2 C1 C41 C42 178.6(4) . . . . ?
C6 C1 C41 C46 -176.3(4) . . . . ?
C2 C1 C41 C46 0.8(5) . . . . ?
C46 C41 C42 C43 0.2(6) . . . . ?
C1 C41 C42 C43 -177.5(4) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 C41 -0.4(6) . . . . ?
C44 C45 C46 P1 176.8(3) . . . . ?
C42 C41 C46 C45 0.3(6) . . . . ?
C1 C41 C46 C45 178.2(3) . . . . ?
C42 C41 C46 P1 -177.4(3) . . . . ?
C1 C41 C46 P1 0.6(4) . . . . ?
C52 C47 C48 C49 -0.5(6) . . . . ?
P1 C47 C48 C49 178.1(3) . . . . ?
C47 C48 C49 C50 -0.4(7) . . . . ?
C48 C49 C50 C51 0.6(7) . . . . ?
C49 C50 C51 C52 0.0(8) . . . . ?
C50 C51 C52 C47 -0.8(7) . . . . ?
C48 C47 C52 C51 1.0(6) . . . . ?
P1 C47 C52 C51 -177.6(3) . . . . ?
C58 C53 C54 C55 1.4(5) . . . . ?
C93 C53 C54 C55 177.5(3) . . . . ?
C58 C53 C54 P2 -177.2(3) . . . . ?
C93 C53 C54 P2 -1.1(4) . . . . ?
C53 C54 C55 C56 2.0(5) . . . . ?
P2 C54 C55 C56 -179.6(3) . . . . ?
C53 C54 C55 C59 -171.8(3) . . . . ?
P2 C54 C55 C59 6.5(5) . . . . ?
C54 C55 C56 O6 179.3(3) . . . . ?
C59 C55 C56 O6 -6.6(5) . . . . ?
C54 C55 C56 C57 -5.2(5) . . . . ?
C59 C55 C56 C57 168.9(3) . . . . ?
O6 C56 C57 C58 -179.9(3) . . . . ?
C55 C56 C57 C58 4.8(5) . . . . ?
O6 C56 C57 C80 7.3(5) . . . . ?
C55 C56 C57 C80 -168.0(3) . . . . ?
C54 C53 C58 C57 -1.8(5) . . . . ?
C93 C53 C58 C57 -177.3(3) . . . . ?
C56 C57 C58 C53 -1.2(5) . . . . ?
C80 C57 C58 C53 171.8(3) . . . . ?
C54 C55 C59 C60 102.0(4) . . . . ?
C56 C55 C59 C60 -71.8(4) . . . . ?
C55 C59 C60 C61 -60.8(4) . . . . ?
C55 C59 C60 C65 115.9(4) . . . . ?
C65 C60 C61 C62 -0.6(6) . . . . ?
C59 C60 C61 C62 176.2(4) . . . . ?
C60 C61 C62 C63 -2.9(6) . . . . ?
C61 C62 C63 C64 2.9(7) . . . . ?
C62 C63 C64 C65 0.5(6) . . . . ?
C62 C63 C64 C66 -176.7(4) . . . . ?
C61 C60 C65 O7 -177.8(3) . . . . ?
C59 C60 C65 O7 5.5(5) . . . . ?
C61 C60 C65 C64 4.2(6) . . . . ?
C59 C60 C65 C64 -172.6(3) . . . . ?
C63 C64 C65 O7 177.9(4) . . . . ?
C66 C64 C65 O7 -5.1(6) . . . . ?
C63 C64 C65 C60 -4.1(6) . . . . ?
C66 C64 C65 C60 173.0(4) . . . . ?
C63 C64 C66 C67 58.4(5) . . . . ?
C65 C64 C66 C67 -118.6(4) . . . . ?
C64 C66 C67 C72 67.5(5) . . . . ?
C64 C66 C67 C68 -110.8(4) . . . . ?
C72 C67 C68 C69 -1.4(6) . . . . ?
C66 C67 C68 C69 177.0(4) . . . . ?
C67 C68 C69 C70 -2.0(6) . . . . ?
C68 C69 C70 C71 1.3(6) . . . . ?
C69 C70 C71 C72 2.7(6) . . . . ?
C69 C70 C71 C73 -173.8(4) . . . . ?
C68 C67 C72 O8 -178.7(3) . . . . ?
C66 C67 C72 O8 2.9(5) . . . . ?
C68 C67 C72 C71 5.6(6) . . . . ?
C66 C67 C72 C71 -172.8(3) . . . . ?
C70 C71 C72 O8 178.1(3) . . . . ?
C73 C71 C72 O8 -5.3(5) . . . . ?
C70 C71 C72 C67 -6.2(5) . . . . ?
C73 C71 C72 C67 170.3(4) . . . . ?
C70 C71 C73 C74 115.3(4) . . . . ?
C72 C71 C73 C74 -61.1(5) . . . . ?
C71 C73 C74 C75 -62.5(5) . . . . ?
C71 C73 C74 C79 114.7(4) . . . . ?
C79 C74 C75 C76 -2.3(7) . . . . ?
C73 C74 C75 C76 175.1(4) . . . . ?
C74 C75 C76 C77 -1.0(7) . . . . ?
C75 C76 C77 C78 1.1(7) . . . . ?
C76 C77 C78 C79 2.1(6) . . . . ?
C76 C77 C78 C80 -174.8(4) . . . . ?
C75 C74 C79 C78 5.6(6) . . . . ?
C73 C74 C79 C78 -171.7(4) . . . . ?
C75 C74 C79 O9 -176.7(4) . . . . ?
C73 C74 C79 O9 6.0(6) . . . . ?
C77 C78 C79 C74 -5.5(6) . . . . ?
C80 C78 C79 C74 171.2(4) . . . . ?
C77 C78 C79 O9 176.8(3) . . . . ?
C80 C78 C79 O9 -6.4(5) . . . . ?
C58 C57 C80 C78 -98.8(4) . . . . ?
C56 C57 C80 C78 74.0(4) . . . . ?
C77 C78 C80 C57 54.0(5) . . . . ?
C79 C78 C80 C57 -122.7(4) . . . . ?
O6 C81 C82 C83 172.7(4) . . . . ?
O7 C84 C85 C86 -174.8(5) . . . . ?
O8 C87 C88 C89 -179.5(4) . . . . ?
O9 C90 C91 C92 69.6(6) . . . . ?
C58 C53 C93 C94 -0.7(6) . . . . ?
C54 C53 C93 C94 -176.4(3) . . . . ?
C58 C53 C93 C98 175.1(3) . . . . ?
C54 C53 C93 C98 -0.6(4) . . . . ?
C98 C93 C94 C95 -1.3(6) . . . . ?
C53 C93 C94 C95 174.3(4) . . . . ?
C93 C94 C95 C96 0.7(6) . . . . ?
C94 C95 C96 C97 0.5(7) . . . . ?
C95 C96 C97 C98 -1.0(7) . . . . ?
C96 C97 C98 C93 0.4(6) . . . . ?
C96 C97 C98 P2 -176.5(3) . . . . ?
C94 C93 C98 C97 0.8(6) . . . . ?
C53 C93 C98 C97 -175.4(3) . . . . ?
C94 C93 C98 P2 178.2(3) . . . . ?
C53 C93 C98 P2 2.0(4) . . . . ?
C104 C99 C100 C101 -0.4(6) . . . . ?
P2 C99 C100 C101 178.5(3) . . . . ?
C99 C100 C101 C102 -0.6(7) . . . . ?
C100 C101 C102 C103 1.2(7) . . . . ?
C101 C102 C103 C104 -0.8(8) . . . . ?
C100 C99 C104 C103 0.8(6) . . . . ?
P2 C99 C104 C103 -178.1(3) . . . . ?
C102 C103 C104 C99 -0.3(7) . . . . ?
C5 C4 O1 C29 -87.2(6) . . . . ?
C3 C4 O1 C29 96.9(6) . . . . ?
C30B C29 O1 C4 -164.7(11) . . . . ?
C30 C29 O1 C4 156.6(11) . . . . ?
C8 C13 O2 C32 -75.9(6) . . . . ?
C12 C13 O2 C32 106.0(5) . . . . ?
C33 C32 O2 C13 -89.1(7) . . . . ?
C33B C32 O2 C13 -146.8(9) . . . . ?
C15 C20 O3 C35B -117.1(6) . . . . ?
C19 C20 O3 C35B 66.6(7) . . . . ?
C15 C20 O3 C35 -67.9(6) . . . . ?
C19 C20 O3 C35 115.7(6) . . . . ?
C36B C35B O3 C20 90.8(10) . . . . ?
C36B C35B O3 C35 -9.0(9) . . . . ?
C36 C35 O3 C20 -98.0(9) . . . . ?
C36 C35 O3 C35B 2.6(9) . . . . ?
C26 C27 O4 C38 83.3(6) . . . . ?
C22 C27 O4 C38 -98.0(6) . . . . ?
C39B C38 O4 C27 -151.1(15) . . . . ?
C39C C38 O4 C27 164.4(18) . . . . ?
C39 C38 O4 C27 -175.4(13) . . . . ?
C57 C56 O6 C81 67.9(4) . . . . ?
C55 C56 O6 C81 -116.5(3) . . . . ?
C82 C81 O6 C56 130.8(4) . . . . ?
C60 C65 O7 C84 101.8(4) . . . . ?
C64 C65 O7 C84 -80.1(5) . . . . ?
C85 C84 O7 C65 -100.1(5) . . . . ?
C67 C72 O8 C87 108.9(4) . . . . ?
C71 C72 O8 C87 -75.3(4) . . . . ?
C88 C87 O8 C72 -74.9(5) . . . . ?
C74 C79 O9 C90 99.3(4) . . . . ?
C78 C79 O9 C90 -82.9(4) . . . . ?
C91 C90 O9 C79 -178.9(4) . . . . ?
C45 C46 P1 O5 -56.5(4) . . . . ?
C41 C46 P1 O5 120.9(3) . . . . ?
C45 C46 P1 C47 70.5(4) . . . . ?
C41 C46 P1 C47 -112.0(3) . . . . ?
C45 C46 P1 C2 -178.8(4) . . . . ?
C41 C46 P1 C2 -1.3(3) . . . . ?
C48 C47 P1 O5 170.5(3) . . . . ?
C52 C47 P1 O5 -10.9(4) . . . . ?
C48 C47 P1 C46 40.4(4) . . . . ?
C52 C47 P1 C46 -141.0(3) . . . . ?
C48 C47 P1 C2 -58.8(4) . . . . ?
C52 C47 P1 C2 119.8(3) . . . . ?
C3 C2 P1 O5 57.3(4) . . . . ?
C1 C2 P1 O5 -120.0(3) . . . . ?
C3 C2 P1 C46 179.0(4) . . . . ?
C1 C2 P1 C46 1.7(3) . . . . ?
C3 C2 P1 C47 -70.1(4) . . . . ?
C1 C2 P1 C47 112.6(3) . . . . ?
C104 C99 P2 O10 -171.6(3) . . . . ?
C100 C99 P2 O10 9.4(4) . . . . ?
C104 C99 P2 C98 -42.5(4) . . . . ?
C100 C99 P2 C98 138.5(3) . . . . ?
C104 C99 P2 C54 57.0(4) . . . . ?
C100 C99 P2 C54 -121.9(3) . . . . ?
C97 C98 P2 O10 52.2(4) . . . . ?
C93 C98 P2 O10 -125.0(3) . . . . ?
C97 C98 P2 C99 -73.6(4) . . . . ?
C93 C98 P2 C99 109.2(3) . . . . ?
C97 C98 P2 C54 174.9(4) . . . . ?
C93 C98 P2 C54 -2.2(3) . . . . ?
C55 C54 P2 O10 -54.9(4) . . . . ?
C53 C54 P2 O10 123.5(3) . . . . ?
C55 C54 P2 C99 72.4(4) . . . . ?
C53 C54 P2 C99 -109.1(3) . . . . ?
C55 C54 P2 C98 -176.6(3) . . . . ?
C53 C54 P2 C98 1.9(3) . . . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.034

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.006 -0.006 -0.006 216.8 53.7
2 0.506 -0.006 0.006 216.9 53.0
3 0.623 -0.005 0.246 1461.8 143.6
4 0.506 0.006 0.494 216.8 52.7
5 0.994 0.006 0.506 216.8 53.0
6 0.220 0.101 0.116 8.9 0.4
7 0.280 0.101 0.884 8.9 0.4
8 0.101 0.116 0.220 8.9 0.4
9 0.399 0.116 0.780 8.9 0.5
10 0.133 0.132 0.133 14.1 1.4
11 0.367 0.132 0.867 15.1 1.7
12 0.165 0.165 0.165 5.8 0.7
13 0.335 0.165 0.835 4.8 0.5
14 0.116 0.220 0.101 8.9 0.5
15 0.384 0.220 0.899 8.9 0.4
16 0.250 0.250 0.250 12.0 0.3
17 0.750 0.250 0.250 12.0 0.4
18 0.250 0.250 0.750 11.9 0.3
19 0.750 0.250 0.750 12.0 0.4
20 0.884 0.280 0.101 8.9 0.3
21 0.616 0.280 0.899 8.9 0.4
22 0.839 0.339 0.161 6.4 0.9
23 0.661 0.339 0.839 6.5 0.8
24 0.870 0.370 0.130 13.3 1.5
25 0.630 0.370 0.870 13.3 1.4
26 0.899 0.384 0.220 8.9 0.5
27 0.601 0.384 0.780 8.9 0.4
28 0.780 0.399 0.116 8.9 0.4
29 0.720 0.399 0.884 8.9 0.5
30 0.006 0.494 0.506 216.9 53.0
31 0.494 0.494 0.494 216.8 53.7
32 0.494 0.506 0.006 216.8 53.0
33 1.006 0.506 -0.006 216.8 52.7
34 0.780 0.601 0.384 8.9 0.4
35 0.720 0.601 0.616 8.9 0.4
36 0.899 0.616 0.280 8.9 0.5
37 0.601 0.616 0.720 8.9 0.4
38 0.867 0.632 0.367 15.1 1.7
39 0.633 0.632 0.633 14.1 1.4
40 0.835 0.665 0.335 4.8 0.5
41 0.665 0.665 0.665 5.8 0.7
42 0.884 0.720 0.399 8.9 0.4
43 0.616 0.720 0.601 8.9 0.5
44 0.250 0.750 0.250 12.0 0.4
45 0.750 0.750 0.250 11.9 0.3
46 0.750 0.750 0.750 12.0 0.3
47 0.250 0.750 0.750 12.0 0.4
48 0.116 0.780 0.399 8.9 0.4
49 0.384 0.780 0.601 8.9 0.3
50 0.161 0.839 0.339 6.5 0.8
51 0.339 0.839 0.661 6.4 0.9
52 0.130 0.870 0.370 13.3 1.4
53 0.370 0.870 0.630 13.3 1.5
54 0.101 0.884 0.280 8.9 0.4
55 0.399 0.884 0.720 8.9 0.5
56 0.220 0.899 0.384 8.9 0.5
57 0.280 0.899 0.616 8.9 0.4
_platon_squeeze_details          
;
The residual electron density was assigned to half a molecule of hexane [599/24= 25 e per asymmetric unit; half a molecule of C6H14 would give 25 e]. 
;

_shelxl_version_number           2013-4

