# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_CS079
_database_code_depnum_ccdc_archive 'CCDC 1983138'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H41 F3 P2'
_chemical_formula_sum            'C38 H41 F3 P2'
_chemical_formula_weight         616.65

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'
F F 0.0727 0.0534 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.60831(8)
_cell_length_b                   33.8371(3)
_cell_length_c                   10.09764(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.1105(8)
_cell_angle_gamma                90
_cell_volume                     3241.50(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13101
_cell_measurement_theta_min      2.6060
_cell_measurement_theta_max      77.0410

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    1.567
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26304
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.612
_diffrn_reflns_theta_max         74.979
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6600
_reflns_number_gt                5966
_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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_computing_publication_material  ?
_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)+(0.0536P)²+1.5099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6600
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
P1 P 0.25348(3) 0.40022(2) 0.49454(3) 0.01471(9) Uani 1 1 d . . . . .
P2 P 0.29338(3) 0.31971(2) 0.60345(3) 0.01513(9) Uani 1 1 d . . . . .
F1 F 0.86205(11) 0.47019(3) 0.95053(11) 0.0392(3) Uani 1 1 d . . . . .
F2 F 0.88148(11) 0.41628(4) 1.06583(9) 0.0406(3) Uani 1 1 d . . . . .
F3 F 0.97065(9) 0.42066(3) 0.88477(10) 0.0333(2) Uani 1 1 d . . . . .
C1 C 0.35311(14) 0.37046(4) 0.61203(13) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.47653(14) 0.38666(4) 0.69692(13) 0.0163(3) Uani 1 1 d . . . . .
C3 C 0.53918(14) 0.36717(4) 0.81578(14) 0.0182(3) Uani 1 1 d . . . . .
H3 H 0.496492 0.343757 0.842297 0.022 Uiso 1 1 calc R U . . .
C4 C 0.66028(15) 0.38104(4) 0.89454(14) 0.0196(3) Uani 1 1 d . . . . .
H4 H 0.701147 0.366551 0.971559 0.024 Uiso 1 1 calc R U . . .
C5 C 0.72274(14) 0.41611(4) 0.86166(14) 0.0199(3) Uani 1 1 d . . . . .
C6 C 0.66136(15) 0.43678(4) 0.74825(14) 0.0216(3) Uani 1 1 d . . . . .
H6 H 0.701242 0.461148 0.726308 0.026 Uiso 1 1 calc R U . . .
C7 C 0.54315(15) 0.42230(4) 0.66721(14) 0.0198(3) Uani 1 1 d . . . . .
H7 H 0.505123 0.436664 0.588962 0.024 Uiso 1 1 calc R U . . .
C8 C 0.85642(15) 0.43056(5) 0.94035(15) 0.0234(3) Uani 1 1 d . . . . .
C9 C 0.31707(14) 0.40923(4) 0.33617(14) 0.0180(3) Uani 1 1 d . . . . .
C10 C 0.45495(15) 0.39907(4) 0.32438(15) 0.0221(3) Uani 1 1 d . . . . .
H10 H 0.513786 0.386814 0.397337 0.027 Uiso 1 1 calc R U . . .
C11 C 0.50672(17) 0.40683(5) 0.20604(16) 0.0279(3) Uani 1 1 d . . . . .
H11 H 0.601346 0.400186 0.199034 0.034 Uiso 1 1 calc R U . . .
C12 C 0.42143(17) 0.42417(5) 0.09830(15) 0.0268(3) Uani 1 1 d . . . . .
H12 H 0.457393 0.429470 0.017731 0.032 Uiso 1 1 calc R U . . .
C13 C 0.28285(17) 0.43378(5) 0.10863(15) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.223676 0.445418 0.034601 0.032 Uiso 1 1 calc R U . . .
C14 C 0.23086(15) 0.42643(5) 0.22668(15) 0.0230(3) Uani 1 1 d . . . . .
H14 H 0.136173 0.433109 0.233289 0.028 Uiso 1 1 calc R U . . .
C15 C 0.22801(14) 0.44907(4) 0.56318(14) 0.0188(3) Uani 1 1 d . . . . .
C16 C 0.2274(2) 0.48331(5) 0.48751(17) 0.0324(4) Uani 1 1 d . . . . .
H16 H 0.244545 0.481832 0.397518 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2020(2) 0.51973(5) 0.54236(19) 0.0413(5) Uani 1 1 d . . . . .
H17 H 0.202922 0.543015 0.489947 0.050 Uiso 1 1 calc R U . . .
C18 C 0.17553(19) 0.52235(5) 0.67244(18) 0.0329(4) Uani 1 1 d . . . . .
H18 H 0.156323 0.547236 0.709147 0.039 Uiso 1 1 calc R U . . .
C19 C 0.17719(19) 0.48833(5) 0.74896(16) 0.0305(3) Uani 1 1 d . . . . .
H19 H 0.159474 0.489958 0.838727 0.037 Uiso 1 1 calc R U . . .
C20 C 0.20453(17) 0.45192(4) 0.69556(15) 0.0246(3) Uani 1 1 d . . . . .
H20 H 0.207252 0.428822 0.749403 0.029 Uiso 1 1 calc R U . . .
C21 C 0.07775(14) 0.38015(4) 0.44351(14) 0.0172(3) Uani 1 1 d . . . . .
C22 C -0.02765(14) 0.38772(4) 0.52086(14) 0.0199(3) Uani 1 1 d . . . . .
H22 H -0.007617 0.403604 0.599140 0.024 Uiso 1 1 calc R U . . .
C23 C -0.16186(15) 0.37203(4) 0.48338(16) 0.0240(3) Uani 1 1 d . . . . .
H23 H -0.232913 0.376796 0.537015 0.029 Uiso 1 1 calc R U . . .
C24 C -0.19210(15) 0.34948(4) 0.36814(16) 0.0246(3) Uani 1 1 d . . . . .
H24 H -0.284412 0.339269 0.341669 0.030 Uiso 1 1 calc R U . . .
C25 C -0.08762(16) 0.34176(5) 0.29114(15) 0.0252(3) Uani 1 1 d . . . . .
H25 H -0.108468 0.326120 0.212373 0.030 Uiso 1 1 calc R U . . .
C26 C 0.04721(15) 0.35684(4) 0.32887(14) 0.0218(3) Uani 1 1 d . . . . .
H26 H 0.118701 0.351248 0.276485 0.026 Uiso 1 1 calc R U . . .
C27 C 0.22109(14) 0.30770(4) 0.76214(14) 0.0182(3) Uani 1 1 d . . . . .
H27 H 0.295135 0.292846 0.823185 0.022 Uiso 1 1 calc R U . . .
C28 C 0.17820(16) 0.34366(4) 0.83879(14) 0.0217(3) Uani 1 1 d . . . . .
H28A H 0.106280 0.359146 0.779439 0.026 Uiso 1 1 calc R U . . .
H28B H 0.261381 0.360831 0.865276 0.026 Uiso 1 1 calc R U . . .
C29 C 0.11850(17) 0.33099(5) 0.96447(15) 0.0262(3) Uani 1 1 d . . . . .
H29A H 0.193218 0.317641 1.027549 0.031 Uiso 1 1 calc R U . . .
H29B H 0.088167 0.354697 1.009776 0.031 Uiso 1 1 calc R U . . .
C30 C -0.00670(17) 0.30301(5) 0.92909(17) 0.0312(4) Uani 1 1 d . . . . .
H30A H -0.037895 0.293757 1.012664 0.037 Uiso 1 1 calc R U . . .
H30B H -0.086021 0.317496 0.875903 0.037 Uiso 1 1 calc R U . . .
C31 C 0.03076(16) 0.26735(5) 0.84906(16) 0.0278(3) Uani 1 1 d . . . . .
H31A H -0.054943 0.251332 0.820437 0.033 Uiso 1 1 calc R U . . .
H31B H 0.099987 0.250631 0.906848 0.033 Uiso 1 1 calc R U . . .
C32 C 0.09281(15) 0.28030(5) 0.72548(15) 0.0234(3) Uani 1 1 d . . . . .
H32A H 0.019416 0.294258 0.662740 0.028 Uiso 1 1 calc R U . . .
H32B H 0.121579 0.256610 0.679035 0.028 Uiso 1 1 calc R U . . .
C33 C 0.45619(14) 0.28870(4) 0.62984(13) 0.0168(3) Uani 1 1 d . . . . .
H33 H 0.509847 0.294562 0.720862 0.020 Uiso 1 1 calc R U . . .
C34 C 0.41384(15) 0.24495(4) 0.62472(16) 0.0229(3) Uani 1 1 d . . . . .
H34A H 0.359186 0.239344 0.697870 0.027 Uiso 1 1 calc R U . . .
H34B H 0.352313 0.239458 0.538430 0.027 Uiso 1 1 calc R U . . .
C35 C 0.54203(17) 0.21761(4) 0.63891(16) 0.0263(3) Uani 1 1 d . . . . .
H35A H 0.597640 0.220686 0.729603 0.032 Uiso 1 1 calc R U . . .
H35B H 0.509932 0.189817 0.628776 0.032 Uiso 1 1 calc R U . . .
C36 C 0.63489(16) 0.22690(5) 0.53407(15) 0.0250(3) Uani 1 1 d . . . . .
H36A H 0.719566 0.209814 0.548730 0.030 Uiso 1 1 calc R U . . .
H36B H 0.582507 0.221221 0.443549 0.030 Uiso 1 1 calc R U . . .
C37 C 0.67969(16) 0.27004(5) 0.54207(16) 0.0258(3) Uani 1 1 d . . . . .
H37A H 0.736743 0.275728 0.470820 0.031 Uiso 1 1 calc R U . . .
H37B H 0.739091 0.275126 0.629809 0.031 Uiso 1 1 calc R U . . .
C38 C 0.55103(15) 0.29751(4) 0.52554(15) 0.0226(3) Uani 1 1 d . . . . .
H38A H 0.583197 0.325316 0.534887 0.027 Uiso 1 1 calc R U . . .
H38B H 0.496409 0.294170 0.434527 0.027 Uiso 1 1 calc R U . . .


_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
P1 C1 1.7256(13) . ?
P1 C21 1.8172(14) . ?
P1 C15 1.8239(14) . ?
P1 C9 1.8257(14) . ?
P2 C1 1.8086(14) . ?
P2 C33 1.8674(13) . ?
P2 C27 1.8888(14) . ?
F1 C8 1.3453(18) . ?
F2 C8 1.3417(18) . ?
F3 C8 1.3516(17) . ?
C1 C2 1.4558(18) . ?
C2 C3 1.4174(19) . ?
C2 C7 1.4196(19) . ?
C3 C4 1.383(2) . ?
C4 C5 1.394(2) . ?
C5 C6 1.391(2) . ?
C5 C8 1.4823(19) . ?
C6 C7 1.380(2) . ?
C9 C10 1.392(2) . ?
C9 C14 1.399(2) . ?
C10 C11 1.390(2) . ?
C11 C12 1.385(2) . ?
C12 C13 1.391(2) . ?
C13 C14 1.386(2) . ?
C15 C16 1.387(2) . ?
C15 C20 1.394(2) . ?
C16 C17 1.388(2) . ?
C17 C18 1.380(2) . ?
C18 C19 1.385(2) . ?
C19 C20 1.387(2) . ?
C21 C26 1.393(2) . ?
C21 C22 1.3971(19) . ?
C22 C23 1.391(2) . ?
C23 C24 1.383(2) . ?
C24 C25 1.388(2) . ?
C25 C26 1.388(2) . ?
C27 C28 1.5330(19) . ?
C27 C32 1.5400(19) . ?
C28 C29 1.534(2) . ?
C29 C30 1.528(2) . ?
C30 C31 1.527(2) . ?
C31 C32 1.530(2) . ?
C33 C38 1.5273(19) . ?
C33 C34 1.5339(19) . ?
C34 C35 1.529(2) . ?
C35 C36 1.521(2) . ?
C36 C37 1.520(2) . ?
C37 C38 1.534(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C21 111.49(6) . . ?
C1 P1 C15 111.15(6) . . ?
C21 P1 C15 105.78(6) . . ?
C1 P1 C9 118.26(6) . . ?
C21 P1 C9 103.82(6) . . ?
C15 P1 C9 105.37(6) . . ?
C1 P2 C33 105.93(6) . . ?
C1 P2 C27 108.67(6) . . ?
C33 P2 C27 99.81(6) . . ?
C2 C1 P1 119.78(10) . . ?
C2 C1 P2 127.47(10) . . ?
P1 C1 P2 112.57(7) . . ?
C3 C2 C7 115.40(12) . . ?
C3 C2 C1 121.38(12) . . ?
C7 C2 C1 123.22(12) . . ?
C4 C3 C2 122.34(13) . . ?
C3 C4 C5 120.44(13) . . ?
C6 C5 C4 118.82(13) . . ?
C6 C5 C8 119.60(13) . . ?
C4 C5 C8 121.50(13) . . ?
C7 C6 C5 120.76(13) . . ?
C6 C7 C2 122.18(13) . . ?
F2 C8 F1 106.73(12) . . ?
F2 C8 F3 105.47(12) . . ?
F1 C8 F3 104.67(12) . . ?
F2 C8 C5 113.46(13) . . ?
F1 C8 C5 113.00(12) . . ?
F3 C8 C5 112.79(12) . . ?
C10 C9 C14 119.18(13) . . ?
C10 C9 P1 119.26(11) . . ?
C14 C9 P1 121.55(11) . . ?
C11 C10 C9 120.13(14) . . ?
C12 C11 C10 120.50(14) . . ?
C11 C12 C13 119.66(14) . . ?
C14 C13 C12 120.15(14) . . ?
C13 C14 C9 120.36(14) . . ?
C16 C15 C20 118.91(13) . . ?
C16 C15 P1 122.46(11) . . ?
C20 C15 P1 118.61(11) . . ?
C15 C16 C17 120.47(15) . . ?
C18 C17 C16 120.49(15) . . ?
C17 C18 C19 119.35(15) . . ?
C18 C19 C20 120.51(15) . . ?
C19 C20 C15 120.25(14) . . ?
C26 C21 C22 119.50(13) . . ?
C26 C21 P1 120.75(11) . . ?
C22 C21 P1 119.75(11) . . ?
C23 C22 C21 120.06(13) . . ?
C24 C23 C22 120.12(14) . . ?
C23 C24 C25 120.04(13) . . ?
C26 C25 C24 120.22(14) . . ?
C25 C26 C21 120.04(14) . . ?
C28 C27 C32 109.29(11) . . ?
C28 C27 P2 114.96(10) . . ?
C32 C27 P2 108.26(9) . . ?
C27 C28 C29 111.18(12) . . ?
C30 C29 C28 111.31(13) . . ?
C31 C30 C29 111.75(13) . . ?
C30 C31 C32 111.13(13) . . ?
C31 C32 C27 112.14(12) . . ?
C38 C33 C34 110.45(11) . . ?
C38 C33 P2 111.69(9) . . ?
C34 C33 P2 109.01(9) . . ?
C35 C34 C33 112.04(12) . . ?
C36 C35 C34 111.24(12) . . ?
C37 C36 C35 110.72(12) . . ?
C36 C37 C38 111.06(12) . . ?
C33 C38 C37 111.41(12) . . ?

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_CS087B
_database_code_depnum_ccdc_archive 'CCDC 1983140'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 P2, 0.206(C H2 Cl2), 0.794(C2 H3 N)'
_chemical_formula_sum            'C41.79 H50.79 Cl0.41 N0.79 P2'
_chemical_formula_weight         640.81

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9245(2)
_cell_length_b                   12.9655(3)
_cell_length_c                   14.1731(2)
_cell_angle_alpha                63.574(2)
_cell_angle_beta                 81.1475(15)
_cell_angle_gamma                75.1466(18)
_cell_volume                     1735.83(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17882
_cell_measurement_theta_min      3.4610
_cell_measurement_theta_max      76.9550

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    1.643
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25120
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.486
_diffrn_reflns_theta_max         74.980
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7085
_reflns_number_gt                6678
_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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_computing_publication_material  ?
_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)+(0.0425P)²+0.7484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7085
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
P1 P 0.37743(3) 0.16000(2) 0.64034(2) 0.01333(8) Uani 1 1 d . . . . .
P2 P 0.14994(3) 0.31652(2) 0.67615(2) 0.01489(8) Uani 1 1 d . . . . .
C1 C 0.31054(11) 0.23806(10) 0.71180(9) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.38087(11) 0.24584(10) 0.79078(9) 0.0154(2) Uani 1 1 d . . . . .
C3 C 0.37640(11) 0.16567(11) 0.89906(9) 0.0170(2) Uani 1 1 d . . . . .
C4 C 0.42181(11) 0.18612(11) 0.97457(10) 0.0198(2) Uani 1 1 d . . . . .
H4 H 0.414076 0.133660 1.046877 0.024 Uiso 1 1 calc R U . . .
C5 C 0.47815(11) 0.28119(12) 0.94700(10) 0.0209(3) Uani 1 1 d . . . . .
C6 C 0.49498(11) 0.35162(11) 0.84046(10) 0.0194(2) Uani 1 1 d . . . . .
H6 H 0.539826 0.412758 0.819796 0.023 Uiso 1 1 calc R U . . .
C7 C 0.44835(11) 0.33597(10) 0.76229(9) 0.0167(2) Uani 1 1 d . . . . .
C8 C 0.32496(12) 0.05572(11) 0.93676(10) 0.0204(2) Uani 1 1 d . . . . .
H8A H 0.232824 0.077427 0.930457 0.031 Uiso 1 1 calc R U . . .
H8B H 0.344862 0.005236 1.010696 0.031 Uiso 1 1 calc R U . . .
H8C H 0.363767 0.013051 0.893638 0.031 Uiso 1 1 calc R U . . .
C9 C 0.47886(12) 0.41494(11) 0.64883(10) 0.0195(2) Uani 1 1 d . . . . .
H9A H 0.465833 0.380752 0.602809 0.029 Uiso 1 1 calc R U . . .
H9B H 0.567396 0.422080 0.641077 0.029 Uiso 1 1 calc R U . . .
H9C H 0.423093 0.493116 0.629133 0.029 Uiso 1 1 calc R U . . .
C10 C 0.51846(14) 0.30654(14) 1.03043(11) 0.0284(3) Uani 1 1 d . . . . .
H10A H 0.570106 0.366432 0.997244 0.043 Uiso 1 1 calc R U . . .
H10B H 0.568302 0.234092 1.081842 0.043 Uiso 1 1 calc R U . . .
H10C H 0.443141 0.335537 1.066344 0.043 Uiso 1 1 calc R U . . .
C11 C 0.27422(11) 0.07173(10) 0.63452(9) 0.0157(2) Uani 1 1 d . . . . .
C12 C 0.20275(12) 0.01481(11) 0.72550(10) 0.0205(2) Uani 1 1 d . . . . .
H12 H 0.210719 0.020587 0.788695 0.025 Uiso 1 1 calc R U . . .
C13 C 0.12032(13) -0.05002(12) 0.72423(10) 0.0233(3) Uani 1 1 d . . . . .
H13 H 0.072254 -0.088326 0.786522 0.028 Uiso 1 1 calc R U . . .
C14 C 0.10762(12) -0.05927(11) 0.63230(10) 0.0211(3) Uani 1 1 d . . . . .
H14 H 0.050030 -0.102596 0.631305 0.025 Uiso 1 1 calc R U . . .
C15 C 0.17961(12) -0.00480(11) 0.54209(10) 0.0198(2) Uani 1 1 d . . . . .
H15 H 0.171985 -0.011562 0.479306 0.024 Uiso 1 1 calc R U . . .
C16 C 0.26305(11) 0.05980(10) 0.54322(10) 0.0177(2) Uani 1 1 d . . . . .
H16 H 0.312775 0.096040 0.481339 0.021 Uiso 1 1 calc R U . . .
C17 C 0.42033(11) 0.23774(10) 0.49931(9) 0.0154(2) Uani 1 1 d . . . . .
C18 C 0.32503(12) 0.31930(11) 0.43162(10) 0.0186(2) Uani 1 1 d . . . . .
H18 H 0.241896 0.337354 0.459873 0.022 Uiso 1 1 calc R U . . .
C19 C 0.35081(13) 0.37395(11) 0.32380(10) 0.0211(2) Uani 1 1 d . . . . .
H19 H 0.285415 0.428872 0.278550 0.025 Uiso 1 1 calc R U . . .
C20 C 0.47260(13) 0.34830(11) 0.28184(10) 0.0214(3) Uani 1 1 d . . . . .
H20 H 0.490113 0.384892 0.207892 0.026 Uiso 1 1 calc R U . . .
C21 C 0.56813(12) 0.26931(11) 0.34819(10) 0.0212(3) Uani 1 1 d . . . . .
H21 H 0.651528 0.252798 0.319711 0.025 Uiso 1 1 calc R U . . .
C22 C 0.54240(12) 0.21398(11) 0.45653(10) 0.0186(2) Uani 1 1 d . . . . .
H22 H 0.608326 0.159767 0.501539 0.022 Uiso 1 1 calc R U . . .
C23 C 0.52613(11) 0.05984(10) 0.69318(9) 0.0151(2) Uani 1 1 d . . . . .
C24 C 0.55122(11) -0.05781(10) 0.70846(9) 0.0175(2) Uani 1 1 d . . . . .
H24 H 0.487813 -0.087580 0.695452 0.021 Uiso 1 1 calc R U . . .
C25 C 0.66820(12) -0.13139(11) 0.74250(10) 0.0198(2) Uani 1 1 d . . . . .
H25 H 0.684219 -0.211177 0.752821 0.024 Uiso 1 1 calc R U . . .
C26 C 0.76180(12) -0.08886(11) 0.76152(10) 0.0206(2) Uani 1 1 d . . . . .
H26 H 0.841538 -0.139455 0.785141 0.025 Uiso 1 1 calc R U . . .
C27 C 0.73830(12) 0.02802(11) 0.74583(10) 0.0214(3) Uani 1 1 d . . . . .
H27 H 0.802424 0.057443 0.758292 0.026 Uiso 1 1 calc R U . . .
C28 C 0.62155(11) 0.10207(11) 0.71203(10) 0.0191(2) Uani 1 1 d . . . . .
H28 H 0.606240 0.181842 0.701619 0.023 Uiso 1 1 calc R U . . .
C29 C 0.14398(11) 0.47432(10) 0.64563(9) 0.0174(2) Uani 1 1 d . . . . .
H29 H 0.200456 0.476380 0.693726 0.021 Uiso 1 1 calc R U . . .
C30 C 0.19434(12) 0.53456(10) 0.53085(10) 0.0189(2) Uani 1 1 d . . . . .
H30A H 0.280631 0.490453 0.522346 0.023 Uiso 1 1 calc R U . . .
H30B H 0.139083 0.532118 0.483002 0.023 Uiso 1 1 calc R U . . .
C31 C 0.19877(12) 0.66274(11) 0.49962(11) 0.0230(3) Uani 1 1 d . . . . .
H31A H 0.258727 0.665153 0.543981 0.028 Uiso 1 1 calc R U . . .
H31B H 0.229931 0.698603 0.425141 0.028 Uiso 1 1 calc R U . . .
C32 C 0.06774(13) 0.73377(11) 0.51323(11) 0.0234(3) Uani 1 1 d . . . . .
H32A H 0.010523 0.740177 0.462186 0.028 Uiso 1 1 calc R U . . .
H32B H 0.074300 0.814387 0.498421 0.028 Uiso 1 1 calc R U . . .
C33 C 0.01237(13) 0.67475(11) 0.62531(11) 0.0233(3) Uani 1 1 d . . . . .
H33A H -0.075099 0.718594 0.630764 0.028 Uiso 1 1 calc R U . . .
H33B H 0.063642 0.677911 0.675428 0.028 Uiso 1 1 calc R U . . .
C34 C 0.01037(12) 0.54577(11) 0.65560(10) 0.0202(2) Uani 1 1 d . . . . .
H34A H -0.046411 0.542883 0.609100 0.024 Uiso 1 1 calc R U . . .
H34B H -0.023824 0.509868 0.729141 0.024 Uiso 1 1 calc R U . . .
C35 C 0.05037(11) 0.25949(11) 0.80122(10) 0.0206(2) Uani 1 1 d . . . . .
H35 H 0.082986 0.172199 0.831676 0.025 Uiso 1 1 calc R U . . .
C36 C -0.08866(12) 0.27534(12) 0.78013(11) 0.0267(3) Uani 1 1 d . . . . .
H36A H -0.131127 0.359555 0.755425 0.032 Uiso 1 1 calc R U . . .
H36B H -0.092130 0.250557 0.724018 0.032 Uiso 1 1 calc R U . . .
C37 C -0.15818(14) 0.20160(14) 0.88085(13) 0.0362(4) Uani 1 1 d . . . . .
H37A H -0.248321 0.215269 0.866828 0.043 Uiso 1 1 calc R U . . .
H37B H -0.120223 0.116885 0.901968 0.043 Uiso 1 1 calc R U . . .
C38 C -0.14971(15) 0.23393(17) 0.97046(13) 0.0419(4) Uani 1 1 d . . . . .
H38A H -0.195283 0.316493 0.952073 0.050 Uiso 1 1 calc R U . . .
H38B H -0.191664 0.182561 1.035292 0.050 Uiso 1 1 calc R U . . .
C39 C -0.01252(14) 0.22035(15) 0.99172(11) 0.0367(4) Uani 1 1 d . . . . .
H39A H 0.030462 0.136134 1.018336 0.044 Uiso 1 1 calc R U . . .
H39B H -0.010776 0.247163 1.046804 0.044 Uiso 1 1 calc R U . . .
C40 C 0.05882(12) 0.29229(12) 0.89131(10) 0.0247(3) Uani 1 1 d . . . . .
H40A H 0.148921 0.277424 0.906084 0.030 Uiso 1 1 calc R U . . .
H40B H 0.022208 0.377334 0.869535 0.030 Uiso 1 1 calc R U . . .
N5_1 N 0.8533(6) 0.5871(5) -0.1001(4) 0.0583(17) Uani 0.794(2) 1 d . . P A 1
C6_1 C 0.8325(2) 0.5379(3) -0.0133(3) 0.0402(6) Uani 0.794(2) 1 d . . P A 1
C7_1 C 0.8019(3) 0.4711(3) 0.0977(2) 0.0417(7) Uani 0.794(2) 1 d . . P A 1
H7A_1 H 0.762168 0.407702 0.105832 0.062 Uiso 0.794(2) 1 calc R U P A 1
H7B_1 H 0.743213 0.523456 0.125221 0.062 Uiso 0.794(2) 1 calc R U P A 1
H7C_1 H 0.879737 0.437070 0.136835 0.062 Uiso 0.794(2) 1 calc R U P A 1
Cl1_1 Cl 0.7648(2) 0.3934(2) 0.11955(15) 0.0405(8) Uani 0.206(2) 1 d . . P A 2
Cl2_1 Cl 0.8532(5) 0.5824(5) -0.0684(5) 0.0464(11) Uani 0.206(2) 1 d . . P A 2
C3_1 C 0.8202(9) 0.5249(10) 0.0692(10) 0.037(2) Uani 0.206(2) 1 d . . P A 2
H3A_1 H 0.898248 0.509909 0.104847 0.045 Uiso 0.206(2) 1 calc R U P A 2
H3AB_1 H 0.755656 0.584424 0.085839 0.045 Uiso 0.206(2) 1 calc R U P A 2


_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
P1 C1 1.6998(12) . ?
P1 C23 1.8203(12) . ?
P1 C11 1.8335(12) . ?
P1 C17 1.8416(12) . ?
P2 C1 1.8079(12) . ?
P2 C35 1.8773(12) . ?
P2 C29 1.8788(12) . ?
C1 C2 1.5030(16) . ?
C2 C7 1.4150(16) . ?
C2 C3 1.4217(16) . ?
C3 C4 1.3947(17) . ?
C3 C8 1.5078(17) . ?
C4 C5 1.3919(18) . ?
C5 C6 1.3860(18) . ?
C5 C10 1.5101(17) . ?
C6 C7 1.3981(17) . ?
C7 C9 1.5132(16) . ?
C11 C16 1.3964(17) . ?
C11 C12 1.3984(17) . ?
C12 C13 1.3873(18) . ?
C13 C14 1.3909(18) . ?
C14 C15 1.3869(18) . ?
C15 C16 1.3929(17) . ?
C17 C22 1.3955(17) . ?
C17 C18 1.4009(17) . ?
C18 C19 1.3866(17) . ?
C19 C20 1.3928(19) . ?
C20 C21 1.3854(19) . ?
C21 C22 1.3934(17) . ?
C23 C24 1.3996(16) . ?
C23 C28 1.4023(17) . ?
C24 C25 1.3897(17) . ?
C25 C26 1.3887(18) . ?
C26 C27 1.3892(18) . ?
C27 C28 1.3889(18) . ?
C29 C34 1.5390(16) . ?
C29 C30 1.5406(16) . ?
C30 C31 1.5297(17) . ?
C31 C32 1.5270(18) . ?
C32 C33 1.5279(19) . ?
C33 C34 1.5357(17) . ?
C35 C40 1.5361(18) . ?
C35 C36 1.5374(18) . ?
C36 C37 1.5336(19) . ?
C37 C38 1.526(3) . ?
C38 C39 1.525(2) . ?
C39 C40 1.5337(19) . ?
N5_1 C6_1 1.123(6) . ?
C6_1 C7_1 1.452(5) . ?
Cl1_1 C3_1 1.760(11) . ?
Cl2_1 C3_1 1.766(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
C1 P1 C23 111.96(6) . . ?
C1 P1 C11 112.95(5) . . ?
C23 P1 C11 107.30(5) . . ?
C1 P1 C17 119.93(5) . . ?
C23 P1 C17 102.67(5) . . ?
C11 P1 C17 100.65(5) . . ?
C1 P2 C35 105.10(5) . . ?
C1 P2 C29 106.12(5) . . ?
C35 P2 C29 105.73(6) . . ?
C2 C1 P1 123.19(9) . . ?
C2 C1 P2 124.37(8) . . ?
P1 C1 P2 112.35(6) . . ?
C7 C2 C3 117.20(11) . . ?
C7 C2 C1 121.93(10) . . ?
C3 C2 C1 120.78(10) . . ?
C4 C3 C2 120.35(11) . . ?
C4 C3 C8 117.53(11) . . ?
C2 C3 C8 122.11(11) . . ?
C5 C4 C3 121.88(11) . . ?
C6 C5 C4 117.46(11) . . ?
C6 C5 C10 121.55(12) . . ?
C4 C5 C10 120.99(12) . . ?
C5 C6 C7 122.40(11) . . ?
C6 C7 C2 120.02(11) . . ?
C6 C7 C9 117.07(11) . . ?
C2 C7 C9 122.85(11) . . ?
C16 C11 C12 118.69(11) . . ?
C16 C11 P1 122.96(9) . . ?
C12 C11 P1 118.35(9) . . ?
C13 C12 C11 120.55(11) . . ?
C12 C13 C14 120.39(11) . . ?
C15 C14 C13 119.54(11) . . ?
C14 C15 C16 120.24(11) . . ?
C15 C16 C11 120.56(11) . . ?
C22 C17 C18 118.81(11) . . ?
C22 C17 P1 122.53(9) . . ?
C18 C17 P1 118.56(9) . . ?
C19 C18 C17 120.67(11) . . ?
C18 C19 C20 119.99(12) . . ?
C21 C20 C19 119.86(11) . . ?
C20 C21 C22 120.26(12) . . ?
C21 C22 C17 120.39(11) . . ?
C24 C23 C28 118.73(11) . . ?
C24 C23 P1 121.05(9) . . ?
C28 C23 P1 120.06(9) . . ?
C25 C24 C23 120.49(11) . . ?
C26 C25 C24 120.32(11) . . ?
C25 C26 C27 119.70(11) . . ?
C28 C27 C26 120.34(12) . . ?
C27 C28 C23 120.42(11) . . ?
C34 C29 C30 107.55(10) . . ?
C34 C29 P2 114.39(8) . . ?
C30 C29 P2 107.89(8) . . ?
C31 C30 C29 111.98(10) . . ?
C32 C31 C30 111.02(10) . . ?
C31 C32 C33 110.65(11) . . ?
C32 C33 C34 111.63(10) . . ?
C33 C34 C29 111.37(10) . . ?
C40 C35 C36 110.78(10) . . ?
C40 C35 P2 119.94(9) . . ?
C36 C35 P2 112.35(9) . . ?
C37 C36 C35 110.39(11) . . ?
C38 C37 C36 110.93(13) . . ?
C39 C38 C37 111.66(13) . . ?
C38 C39 C40 111.12(12) . . ?
C39 C40 C35 111.10(12) . . ?
N5_1 C6_1 C7_1 177.1(4) . . ?
Cl1_1 C3_1 Cl2_1 113.0(6) . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_CS092_sq
_database_code_depnum_ccdc_archive 'CCDC 1983143'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 Au Cl O P2 + [solvent]'
_chemical_formula_sum            'C38 H44 Au Cl O P2'
_chemical_formula_weight         811.09

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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   41.898(3)
_cell_length_b                   15.2834(4)
_cell_length_c                   11.6875(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.097(8)
_cell_angle_gamma                90
_cell_volume                     7473.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23753
_cell_measurement_theta_min      3.0880
_cell_measurement_theta_max      77.0750

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             3248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    9.062
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31258
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.078
_diffrn_reflns_theta_max         74.964
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7546
_reflns_number_gt                7241
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_computing_publication_material  ?
_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)+(0.0511P)²+11.5262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7546
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_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
Au1 Au 0.36989(2) 0.97873(2) 0.61685(2) 0.01963(6) Uani 1 1 d . . . . .
Cl1 Cl 0.34592(2) 1.11601(4) 0.62575(6) 0.02652(14) Uani 1 1 d . . . . .
P1 P 0.32630(2) 0.76046(4) 0.56283(5) 0.01864(13) Uani 1 1 d . . . . .
P2 P 0.39412(2) 0.84630(4) 0.61078(5) 0.01835(13) Uani 1 1 d . . . . .
O1 O 0.40048(7) 0.39552(15) 0.5898(2) 0.0480(7) Uani 1 1 d . . . . .
C1 C 0.36753(6) 0.75687(18) 0.5911(2) 0.0206(5) Uani 1 1 d . . . . .
C2 C 0.37979(6) 0.66403(17) 0.5994(2) 0.0213(5) Uani 1 1 d . . . . .
C3 C 0.37335(7) 0.61121(19) 0.6929(2) 0.0243(5) Uani 1 1 d . . . . .
H3 H 0.363826 0.636713 0.756842 0.029 Uiso 1 1 calc R U . . .
C4 C 0.38061(8) 0.52086(18) 0.6950(3) 0.0284(7) Uani 1 1 d . . . . .
H4 H 0.376139 0.486285 0.759794 0.034 Uiso 1 1 calc R U . . .
C5 C 0.39435(9) 0.48321(19) 0.6012(3) 0.0325(7) Uani 1 1 d . . . . .
C6 C 0.40321(9) 0.5361(2) 0.5101(3) 0.0332(7) Uani 1 1 d . . . . .
H6 H 0.414459 0.511652 0.449361 0.040 Uiso 1 1 calc R U . . .
C7 C 0.39544(7) 0.62447(19) 0.5091(3) 0.0272(6) Uani 1 1 d . . . . .
H7 H 0.400845 0.659261 0.445616 0.033 Uiso 1 1 calc R U . . .
C8 C 0.38628(15) 0.3379(2) 0.6678(4) 0.0685(15) Uani 1 1 d . . . . .
H8A H 0.363406 0.350893 0.669651 0.103 Uiso 1 1 calc R U . . .
H8B H 0.396485 0.345860 0.744501 0.103 Uiso 1 1 calc R U . . .
H8C H 0.389146 0.277328 0.642943 0.103 Uiso 1 1 calc R U . . .
C9 C 0.30990(6) 0.86562(17) 0.5148(2) 0.0212(5) Uani 1 1 d . . . . .
C10 C 0.28410(6) 0.90448(18) 0.5690(2) 0.0231(5) Uani 1 1 d . . . . .
H10 H 0.275965 0.877820 0.634818 0.028 Uiso 1 1 calc R U . . .
C11 C 0.27052(8) 0.98219(17) 0.5258(3) 0.0269(6) Uani 1 1 d . . . . .
H11 H 0.253367 1.008612 0.563018 0.032 Uiso 1 1 calc R U . . .
C12 C 0.28212(8) 1.02098(17) 0.4282(3) 0.0273(6) Uani 1 1 d . . . . .
H12 H 0.272743 1.073523 0.398902 0.033 Uiso 1 1 calc R U . . .
C13 C 0.30752(8) 0.98272(17) 0.3735(3) 0.0252(6) Uani 1 1 d . . . . .
H13 H 0.315306 1.009122 0.306895 0.030 Uiso 1 1 calc R U . . .
C14 C 0.32142(7) 0.90572(18) 0.4168(2) 0.0232(5) Uani 1 1 d . . . . .
H14 H 0.338805 0.880216 0.379917 0.028 Uiso 1 1 calc R U . . .
C15 C 0.30295(6) 0.73121(16) 0.6864(2) 0.0195(5) Uani 1 1 d . . . . .
C16 C 0.31382(7) 0.76415(18) 0.7940(2) 0.0240(5) Uani 1 1 d . . . . .
H16 H 0.332510 0.799383 0.800283 0.029 Uiso 1 1 calc R U . . .
C17 C 0.29727(7) 0.74533(19) 0.8916(2) 0.0254(6) Uani 1 1 d . . . . .
H17 H 0.304477 0.768373 0.963961 0.030 Uiso 1 1 calc R U . . .
C18 C 0.26985(7) 0.69202(18) 0.8822(2) 0.0256(6) Uani 1 1 d . . . . .
H18 H 0.258833 0.678131 0.948834 0.031 Uiso 1 1 calc R U . . .
C19 C 0.25873(7) 0.65945(19) 0.7760(3) 0.0255(6) Uani 1 1 d . . . . .
H19 H 0.240056 0.624118 0.770401 0.031 Uiso 1 1 calc R U . . .
C20 C 0.27499(7) 0.67866(18) 0.6778(2) 0.0232(5) Uani 1 1 d . . . . .
H20 H 0.267349 0.656592 0.605407 0.028 Uiso 1 1 calc R U . . .
C21 C 0.31383(6) 0.67998(18) 0.4514(2) 0.0218(5) Uani 1 1 d . . . . .
C22 C 0.31734(7) 0.58998(19) 0.4727(3) 0.0255(6) Uani 1 1 d . . . . .
H22 H 0.324385 0.570316 0.546913 0.031 Uiso 1 1 calc R U . . .
C23 C 0.31054(8) 0.52894(19) 0.3853(3) 0.0296(7) Uani 1 1 d . . . . .
H23 H 0.313386 0.468259 0.400171 0.036 Uiso 1 1 calc R U . . .
C24 C 0.29962(8) 0.5568(2) 0.2768(3) 0.0324(7) Uani 1 1 d . . . . .
H24 H 0.295026 0.515385 0.217577 0.039 Uiso 1 1 calc R U . . .
C25 C 0.29547(9) 0.6457(2) 0.2555(3) 0.0370(7) Uani 1 1 d . . . . .
H25 H 0.287645 0.664927 0.181900 0.044 Uiso 1 1 calc R U . . .
C26 C 0.30279(8) 0.7070(2) 0.3422(3) 0.0306(6) Uani 1 1 d . . . . .
H26 H 0.300201 0.767597 0.326415 0.037 Uiso 1 1 calc R U . . .
C27 C 0.42380(6) 0.84232(18) 0.4971(2) 0.0211(5) Uani 1 1 d . . . . .
H27 H 0.433087 0.782045 0.497443 0.025 Uiso 1 1 calc R U . . .
C28 C 0.40642(7) 0.8568(2) 0.3790(2) 0.0252(6) Uani 1 1 d . . . . .
H28A H 0.395603 0.914398 0.377724 0.030 Uiso 1 1 calc R U . . .
H28B H 0.389928 0.811043 0.365346 0.030 Uiso 1 1 calc R U . . .
C29 C 0.43034(7) 0.8534(2) 0.2831(2) 0.0328(7) Uani 1 1 d . . . . .
H29A H 0.439394 0.793668 0.279269 0.039 Uiso 1 1 calc R U . . .
H29B H 0.418922 0.866020 0.208615 0.039 Uiso 1 1 calc R U . . .
C30 C 0.45748(8) 0.9191(3) 0.3036(3) 0.0377(7) Uani 1 1 d . . . . .
H30A H 0.448664 0.979224 0.301384 0.045 Uiso 1 1 calc R U . . .
H30B H 0.472633 0.913786 0.241900 0.045 Uiso 1 1 calc R U . . .
C31 C 0.47530(8) 0.9032(3) 0.4203(3) 0.0365(7) Uani 1 1 d . . . . .
H31A H 0.492173 0.947959 0.433330 0.044 Uiso 1 1 calc R U . . .
H31B H 0.485683 0.844971 0.420355 0.044 Uiso 1 1 calc R U . . .
C32 C 0.45179(7) 0.9075(2) 0.5176(2) 0.0286(6) Uani 1 1 d . . . . .
H32A H 0.443179 0.967612 0.522540 0.034 Uiso 1 1 calc R U . . .
H32B H 0.463372 0.893791 0.591524 0.034 Uiso 1 1 calc R U . . .
C33 C 0.42043(7) 0.83159(19) 0.7433(2) 0.0233(5) Uani 1 1 d . . . . .
H33 H 0.434120 0.885170 0.749100 0.028 Uiso 1 1 calc R U . . .
C34 C 0.44416(7) 0.7527(2) 0.7451(2) 0.0252(6) Uani 1 1 d . . . . .
H34A H 0.431990 0.697196 0.744061 0.030 Uiso 1 1 calc R U . . .
H34B H 0.456751 0.754537 0.675885 0.030 Uiso 1 1 calc R U . . .
C35 C 0.46697(7) 0.7560(2) 0.8531(3) 0.0325(7) Uani 1 1 d . . . . .
H35A H 0.481219 0.704275 0.854422 0.039 Uiso 1 1 calc R U . . .
H35B H 0.480444 0.809089 0.850848 0.039 Uiso 1 1 calc R U . . .
C36 C 0.44794(8) 0.7571(2) 0.9621(3) 0.0351(7) Uani 1 1 d . . . . .
H36A H 0.436172 0.701245 0.968314 0.042 Uiso 1 1 calc R U . . .
H36B H 0.462893 0.762549 1.030258 0.042 Uiso 1 1 calc R U . . .
C37 C 0.42412(9) 0.8338(2) 0.9594(3) 0.0370(7) Uani 1 1 d . . . . .
H37A H 0.436110 0.889663 0.961168 0.044 Uiso 1 1 calc R U . . .
H37B H 0.411525 0.831426 1.028628 0.044 Uiso 1 1 calc R U . . .
C38 C 0.40114(7) 0.8316(2) 0.8517(2) 0.0276(6) Uani 1 1 d . . . . .
H38A H 0.387654 0.778488 0.852961 0.033 Uiso 1 1 calc R U . . .
H38B H 0.386922 0.883397 0.851122 0.033 Uiso 1 1 calc R U . . .


_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
Au1 P2 2.2671(7) . ?
Au1 Cl1 2.3309(6) . ?
P1 C1 1.742(3) . ?
P1 C9 1.825(3) . ?
P1 C15 1.843(3) . ?
P1 C21 1.846(3) . ?
P2 C1 1.770(3) . ?
P2 C33 1.866(3) . ?
P2 C27 1.869(3) . ?
O1 C5 1.372(4) . ?
O1 C8 1.421(5) . ?
C1 C2 1.510(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.409(4) . ?
C3 C4 1.414(4) . ?
C4 C5 1.390(5) . ?
C5 C6 1.403(5) . ?
C6 C7 1.389(5) . ?
C9 C14 1.407(4) . ?
C9 C10 1.413(4) . ?
C10 C11 1.399(4) . ?
C11 C12 1.396(5) . ?
C12 C13 1.399(5) . ?
C13 C14 1.396(4) . ?
C15 C16 1.407(4) . ?
C15 C20 1.419(4) . ?
C16 C17 1.397(4) . ?
C17 C18 1.408(4) . ?
C18 C19 1.394(4) . ?
C19 C20 1.398(4) . ?
C21 C26 1.397(4) . ?
C21 C22 1.404(4) . ?
C22 C23 1.401(4) . ?
C23 C24 1.392(5) . ?
C24 C25 1.389(5) . ?
C25 C26 1.402(4) . ?
C27 C28 1.542(4) . ?
C27 C32 1.547(4) . ?
C28 C29 1.543(4) . ?
C29 C30 1.526(5) . ?
C30 C31 1.538(5) . ?
C31 C32 1.546(4) . ?
C33 C38 1.539(4) . ?
C33 C34 1.562(4) . ?
C34 C35 1.541(4) . ?
C35 C36 1.540(4) . ?
C36 C37 1.539(5) . ?
C37 C38 1.543(4) . ?

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
P2 Au1 Cl1 178.73(2) . . ?
C1 P1 C9 116.07(13) . . ?
C1 P1 C15 113.99(13) . . ?
C9 P1 C15 104.35(12) . . ?
C1 P1 C21 110.66(13) . . ?
C9 P1 C21 106.38(12) . . ?
C15 P1 C21 104.43(12) . . ?
C1 P2 C33 110.74(13) . . ?
C1 P2 C27 108.71(12) . . ?
C33 P2 C27 101.55(12) . . ?
C1 P2 Au1 114.44(9) . . ?
C33 P2 Au1 109.10(9) . . ?
C27 P2 Au1 111.56(9) . . ?
C5 O1 C8 117.1(3) . . ?
C2 C1 P1 111.84(19) . . ?
C2 C1 P2 120.50(19) . . ?
P1 C1 P2 127.65(16) . . ?
C3 C2 C7 117.1(3) . . ?
C3 C2 C1 120.9(2) . . ?
C7 C2 C1 121.7(3) . . ?
C2 C3 C4 121.9(3) . . ?
C5 C4 C3 119.2(3) . . ?
O1 C5 C4 124.7(3) . . ?
O1 C5 C6 115.5(3) . . ?
C4 C5 C6 119.8(3) . . ?
C7 C6 C5 119.7(3) . . ?
C6 C7 C2 122.0(3) . . ?
C14 C9 C10 119.1(3) . . ?
C14 C9 P1 119.6(2) . . ?
C10 C9 P1 121.1(2) . . ?
C11 C10 C9 120.1(3) . . ?
C12 C11 C10 120.2(3) . . ?
C11 C12 C13 120.2(3) . . ?
C14 C13 C12 119.9(3) . . ?
C13 C14 C9 120.5(3) . . ?
C16 C15 C20 119.5(2) . . ?
C16 C15 P1 117.0(2) . . ?
C20 C15 P1 123.6(2) . . ?
C17 C16 C15 120.4(3) . . ?
C16 C17 C18 119.7(3) . . ?
C19 C18 C17 120.5(3) . . ?
C18 C19 C20 120.2(3) . . ?
C19 C20 C15 119.8(3) . . ?
C26 C21 C22 118.5(3) . . ?
C26 C21 P1 121.0(2) . . ?
C22 C21 P1 120.3(2) . . ?
C23 C22 C21 120.5(3) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 119.6(3) . . ?
C24 C25 C26 120.2(3) . . ?
C21 C26 C25 120.8(3) . . ?
C28 C27 C32 111.3(2) . . ?
C28 C27 P2 109.38(18) . . ?
C32 C27 P2 113.36(18) . . ?
C27 C28 C29 110.6(2) . . ?
C30 C29 C28 111.8(3) . . ?
C29 C30 C31 110.9(3) . . ?
C30 C31 C32 110.3(3) . . ?
C31 C32 C27 111.5(2) . . ?
C38 C33 C34 110.6(2) . . ?
C38 C33 P2 111.7(2) . . ?
C34 C33 P2 116.85(19) . . ?
C35 C34 C33 110.6(2) . . ?
C36 C35 C34 110.6(3) . . ?
C37 C36 C35 110.8(3) . . ?
C36 C37 C38 112.0(3) . . ?
C33 C38 C37 109.8(2) . . ?

_refine_diff_density_max         1.763
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.112




####################################################################### 
# 
# 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_shelxt_a
_database_code_depnum_ccdc_archive 'CCDC 1983147'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_shelxt_a            
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       2.05 eA-3
RESPONSE: the residual denisty is located at the by far heaviest atom
;
_vrf_PLAT971_shelxt_a            
;
PROBLEM: Check Calcd Resid. Dens.  1.04A   From Au1             2.57 eA-3
RESPONSE: the residual denisty is located at the by far heaviest atom
;
# Added during the CSD deposition process: Monday 10 February 2020 03:43 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H42 Au Cl P2, C4 H8 O'
_chemical_formula_sum            'C41 H50 Au Cl O P2'
_chemical_formula_weight         853.16

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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                   9.3045(4)
_cell_length_b                   10.5020(4)
_cell_length_c                   18.6397(6)
_cell_angle_alpha                97.739(3)
_cell_angle_beta                 91.819(3)
_cell_angle_gamma                94.738(3)
_cell_volume                     1796.94(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7669
_cell_measurement_theta_min      4.5380
_cell_measurement_theta_max      76.0100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    9.452
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018) Numerical absorption correction based on gaussian integration over multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   gaussian
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            12891
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.265
_diffrn_reflns_theta_max         76.249
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7276
_reflns_number_gt                6917
_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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1011P)²+0.7927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7276
_refine_ls_number_parameters     461
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.064
_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
Au1 Au 0.99176(2) 0.62858(2) 0.21713(2) 0.02152(10) Uani 1 1 d . . . . .
Cl1 Cl 1.21582(13) 0.71508(14) 0.26263(8) 0.0329(3) Uani 1 1 d . . . . .
P1 P 0.72095(11) 0.43643(10) 0.30601(5) 0.0191(2) Uani 1 1 d . . . . .
C1 C 0.6616(4) 0.4681(4) 0.2222(2) 0.0207(8) Uani 1 1 d . . . . .
P2 P 0.77596(12) 0.54759(11) 0.16609(6) 0.0181(2) Uani 1 1 d . . . . .
C2 C 0.5256(4) 0.3920(4) 0.1900(2) 0.0209(8) Uani 1 1 d . . . . .
C3 C 0.4098(5) 0.4545(5) 0.1643(2) 0.0238(8) Uani 1 1 d . . . . .
H3 H 0.418318 0.545826 0.167270 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2833(5) 0.3845(5) 0.1348(2) 0.0277(10) Uani 1 1 d . . . . .
H4 H 0.207488 0.428473 0.116932 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4438(5) 0.4792(5) 0.3460(3) 0.0266(9) Uani 1 1 d . . . . .
H9 H 0.443854 0.528818 0.306972 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3797(5) 0.1872(5) 0.1568(3) 0.0281(9) Uani 1 1 d . . . . .
H6 H 0.369806 0.096062 0.154836 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2665(5) 0.2515(5) 0.1311(2) 0.0256(9) Uani 1 1 d . . . . .
H5 H 0.179384 0.204386 0.111375 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5653(5) 0.4149(5) 0.3607(2) 0.0230(8) Uani 1 1 d . . . . .
C7 C 0.5071(5) 0.2581(5) 0.1853(2) 0.0230(8) Uani 1 1 d . . . . .
H7 H 0.583615 0.213615 0.202097 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3237(5) 0.4712(6) 0.3877(3) 0.0313(10) Uani 1 1 d . . . . .
H10 H 0.240762 0.512877 0.376281 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3249(6) 0.4024(6) 0.4460(3) 0.0349(11) Uani 1 1 d . . . . .
H11 H 0.242069 0.396237 0.474292 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8238(5) 0.2942(4) 0.3062(2) 0.0222(8) Uani 1 1 d . . . . .
C13 C 0.5668(5) 0.3498(5) 0.4214(2) 0.0277(9) Uani 1 1 d . . . . .
H13 H 0.650553 0.310437 0.434127 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4455(6) 0.3427(5) 0.4635(3) 0.0315(10) Uani 1 1 d . . . . .
H12 H 0.446040 0.296733 0.504001 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7567(5) 0.1755(5) 0.3159(2) 0.0258(9) Uani 1 1 d . . . . .
H15 H 0.658680 0.168297 0.328691 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8341(6) 0.0662(5) 0.3066(3) 0.0314(11) Uani 1 1 d . . . . .
H18 H 0.789305 -0.015084 0.314497 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9743(6) 0.0762(6) 0.2862(3) 0.0362(12) Uani 1 1 d . . . . .
H19 H 1.024855 0.000973 0.278158 0.043 Uiso 1 1 calc R U . . .
C20 C 1.0431(6) 0.1944(5) 0.2773(3) 0.0309(10) Uani 1 1 d . . . . .
H20 H 1.141542 0.200838 0.265162 0.037 Uiso 1 1 calc R U . . .
C21 C 0.9674(5) 0.3036(5) 0.2862(2) 0.0276(9) Uani 1 1 d . . . . .
H21 H 1.013258 0.384712 0.278725 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8298(5) 0.5696(4) 0.3603(2) 0.0218(8) Uani 1 1 d . . . . .
C23 C 0.9485(5) 0.5489(5) 0.4044(2) 0.0235(8) Uani 1 1 d . . . . .
H23 H 0.980580 0.465002 0.402217 0.028 Uiso 1 1 calc R U . . .
C24 C 1.0192(5) 0.6503(5) 0.4513(3) 0.0297(10) Uani 1 1 d . . . . .
H24 H 1.100828 0.635784 0.480040 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9712(6) 0.7735(5) 0.4564(3) 0.0330(11) Uani 1 1 d . . . . .
H25 H 1.020835 0.843150 0.487840 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8500(7) 0.7935(5) 0.4152(3) 0.0366(11) Uani 1 1 d . . . . .
H26 H 0.814909 0.876538 0.419540 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7794(6) 0.6915(5) 0.3672(3) 0.0288(9) Uani 1 1 d . . . . .
H27 H 0.696596 0.705821 0.339258 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8088(5) 0.4366(4) 0.0824(2) 0.0217(8) Uani 1 1 d . . . . .
H28 H 0.891626 0.479083 0.059070 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8597(5) 0.3105(4) 0.1033(2) 0.0223(8) Uani 1 1 d . . . . .
H29A H 0.944435 0.330994 0.137607 0.027 Uiso 1 1 calc R U . . .
H29B H 0.781836 0.266441 0.128272 0.027 Uiso 1 1 calc R U . . .
C30 C 0.9006(5) 0.2188(5) 0.0373(2) 0.0268(9) Uani 1 1 d . . . . .
H30A H 0.990013 0.255791 0.017721 0.032 Uiso 1 1 calc R U . . .
H30B H 0.920467 0.135192 0.052738 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7809(5) 0.1961(5) -0.0223(3) 0.0277(9) Uani 1 1 d . . . . .
H31A H 0.815508 0.144658 -0.065829 0.033 Uiso 1 1 calc R U . . .
H31B H 0.696437 0.146319 -0.005556 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7356(5) 0.3230(5) -0.0421(2) 0.0275(9) Uani 1 1 d . . . . .
H32A H 0.656107 0.305633 -0.079638 0.033 Uiso 1 1 calc R U . . .
H32B H 0.817990 0.369663 -0.062554 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6854(5) 0.4075(5) 0.0245(2) 0.0247(9) Uani 1 1 d . . . . .
H33A H 0.655494 0.489264 0.010349 0.030 Uiso 1 1 calc R U . . .
H33B H 0.601309 0.362235 0.044352 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6832(5) 0.6778(4) 0.1318(2) 0.0223(8) Uani 1 1 d . . . . .
H34 H 0.592070 0.638882 0.104787 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7786(5) 0.7457(5) 0.0796(2) 0.0254(9) Uani 1 1 d . . . . .
H35A H 0.872652 0.778275 0.104563 0.031 Uiso 1 1 calc R U . . .
H35B H 0.797154 0.682706 0.037191 0.031 Uiso 1 1 calc R U . . .
C36 C 0.7063(6) 0.8580(5) 0.0540(3) 0.0301(10) Uani 1 1 d . . . . .
H36A H 0.616502 0.824417 0.025321 0.036 Uiso 1 1 calc R U . . .
H36B H 0.771544 0.901464 0.022061 0.036 Uiso 1 1 calc R U . . .
C37 C 0.6701(6) 0.9567(5) 0.1185(3) 0.0300(10) Uani 1 1 d . . . . .
H37A H 0.760481 0.996397 0.144616 0.036 Uiso 1 1 calc R U . . .
H37B H 0.619346 1.026021 0.100348 0.036 Uiso 1 1 calc R U . . .
C38 C 0.5745(5) 0.8904(4) 0.1703(3) 0.0251(9) Uani 1 1 d . . . . .
H38A H 0.479671 0.860012 0.145706 0.030 Uiso 1 1 calc R U . . .
H38B H 0.558006 0.953549 0.213089 0.030 Uiso 1 1 calc R U . . .
C39 C 0.6440(5) 0.7756(4) 0.1955(2) 0.0243(9) Uani 1 1 d . . . . .
H39A H 0.576287 0.731693 0.226052 0.029 Uiso 1 1 calc R U . . .
H39B H 0.732448 0.807780 0.225569 0.029 Uiso 1 1 calc R U . . .
O1A O 0.2911(7) -0.0153(6) 0.4677(3) 0.0324(16) Uani 0.602(10) 1 d D U P A 1
C1A C 0.3844(12) -0.1115(14) 0.4419(7) 0.034(2) Uani 0.602(10) 1 d D U P A 1
H1AA H 0.327807 -0.195109 0.425952 0.041 Uiso 0.602(10) 1 calc R U P A 1
H1AB H 0.455362 -0.123166 0.480661 0.041 Uiso 0.602(10) 1 calc R U P A 1
C2A C 0.4609(10) -0.0634(11) 0.3785(5) 0.0339(18) Uani 0.602(10) 1 d D U P A 1
H2AA H 0.476606 -0.135642 0.340461 0.041 Uiso 0.602(10) 1 calc R U P A 1
H2AB H 0.554946 -0.015216 0.394507 0.041 Uiso 0.602(10) 1 calc R U P A 1
C3A C 0.3522(19) 0.027(3) 0.3508(13) 0.031(2) Uani 0.602(10) 1 d D U P A 1
H3AA H 0.398239 0.116225 0.352158 0.037 Uiso 0.602(10) 1 calc R U P A 1
H3AB H 0.315840 -0.005198 0.300650 0.037 Uiso 0.602(10) 1 calc R U P A 1
C4A C 0.2309(12) 0.0242(14) 0.4034(6) 0.034(2) Uani 0.602(10) 1 d D U P A 1
H4AA H 0.195238 0.110606 0.414398 0.041 Uiso 0.602(10) 1 calc R U P A 1
H4AB H 0.149534 -0.037800 0.382542 0.041 Uiso 0.602(10) 1 calc R U P A 1
O1B O 0.4960(10) 0.0100(11) 0.3666(6) 0.037(2) Uani 0.398(10) 1 d D U P A 2
C1B C 0.4799(15) -0.1097(14) 0.3948(9) 0.035(3) Uani 0.398(10) 1 d D U P A 2
H1BA H 0.564666 -0.118920 0.426536 0.042 Uiso 0.398(10) 1 calc R U P A 2
H1BB H 0.470805 -0.182656 0.354820 0.042 Uiso 0.398(10) 1 calc R U P A 2
C2B C 0.3441(19) -0.108(2) 0.4376(11) 0.033(3) Uani 0.398(10) 1 d D U P A 2
H2BA H 0.368247 -0.090209 0.490316 0.040 Uiso 0.398(10) 1 calc R U P A 2
H2BB H 0.285009 -0.191907 0.427095 0.040 Uiso 0.398(10) 1 calc R U P A 2
C3B C 0.2626(19) 0.002(2) 0.4116(11) 0.036(3) Uani 0.398(10) 1 d D U P A 2
H3BA H 0.161959 -0.028120 0.394989 0.044 Uiso 0.398(10) 1 calc R U P A 2
H3BB H 0.261910 0.076600 0.450424 0.044 Uiso 0.398(10) 1 calc R U P A 2
C4B C 0.352(3) 0.037(5) 0.349(2) 0.031(3) Uani 0.398(10) 1 d D U P A 2
H4BA H 0.315253 -0.014773 0.303006 0.037 Uiso 0.398(10) 1 calc R U P A 2
H4BB H 0.348963 0.129870 0.344313 0.037 Uiso 0.398(10) 1 calc R U P A 2


_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
Au1 P2 2.2448(11) . ?
Au1 Cl1 2.2931(12) . ?
P1 C1 1.723(4) . ?
P1 C8 1.813(4) . ?
P1 C22 1.823(5) . ?
P1 C14 1.840(4) . ?
C1 C2 1.502(6) . ?
C1 P2 1.756(4) . ?
P2 C34 1.849(4) . ?
P2 C28 1.866(4) . ?
C2 C7 1.393(7) . ?
C2 C3 1.410(6) . ?
C3 C4 1.392(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C9 C10 1.384(7) . ?
C9 C8 1.403(6) . ?
C9 H9 0.9500 . ?
C6 C7 1.396(7) . ?
C6 C5 1.403(7) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C8 C13 1.399(6) . ?
C7 H7 0.9500 . ?
C10 C11 1.385(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(8) . ?
C11 H11 0.9500 . ?
C14 C15 1.384(7) . ?
C14 C21 1.398(7) . ?
C13 C12 1.396(7) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C15 C18 1.399(7) . ?
C15 H15 0.9500 . ?
C18 C19 1.370(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.392(7) . ?
C22 C23 1.405(6) . ?
C23 C24 1.388(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.533(6) . ?
C28 C29 1.536(6) . ?
C28 H28 1.0000 . ?
C29 C30 1.534(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.530(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.518(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.535(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.535(6) . ?
C34 C35 1.543(6) . ?
C34 H34 1.0000 . ?
C35 C36 1.528(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.543(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.531(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.534(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O1A C1A 1.430(12) . ?
O1A C4A 1.432(11) . ?
C1A C2A 1.521(12) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.568(18) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.519(11) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
O1B C1B 1.425(13) . ?
O1B C4B 1.429(17) . ?
C1B C2B 1.516(14) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.56(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.520(14) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?

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
P2 Au1 Cl1 176.52(4) . . ?
C1 P1 C8 108.4(2) . . ?
C1 P1 C22 114.9(2) . . ?
C8 P1 C22 102.5(2) . . ?
C1 P1 C14 116.0(2) . . ?
C8 P1 C14 108.0(2) . . ?
C22 P1 C14 106.1(2) . . ?
C2 C1 P1 116.5(3) . . ?
C2 C1 P2 119.4(3) . . ?
P1 C1 P2 121.7(2) . . ?
C1 P2 C34 109.6(2) . . ?
C1 P2 C28 110.3(2) . . ?
C34 P2 C28 103.9(2) . . ?
C1 P2 Au1 115.31(14) . . ?
C34 P2 Au1 109.41(15) . . ?
C28 P2 Au1 107.67(14) . . ?
C7 C2 C3 117.3(4) . . ?
C7 C2 C1 121.9(4) . . ?
C3 C2 C1 120.8(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C13 C8 C9 118.6(4) . . ?
C13 C8 P1 123.2(4) . . ?
C9 C8 P1 117.8(3) . . ?
C2 C7 C6 122.1(4) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C15 C14 C21 119.8(4) . . ?
C15 C14 P1 121.2(3) . . ?
C21 C14 P1 118.4(4) . . ?
C12 C13 C8 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C15 C18 119.6(5) . . ?
C14 C15 H15 120.2 . . ?
C18 C15 H15 120.2 . . ?
C19 C18 C15 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C15 C18 H18 120.0 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C14 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C14 C21 H21 120.0 . . ?
C27 C22 C23 118.9(4) . . ?
C27 C22 P1 118.4(3) . . ?
C23 C22 P1 121.9(4) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.5(5) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C33 C28 C29 110.3(4) . . ?
C33 C28 P2 117.2(3) . . ?
C29 C28 P2 109.7(3) . . ?
C33 C28 H28 106.3 . . ?
C29 C28 H28 106.3 . . ?
P2 C28 H28 106.3 . . ?
C30 C29 C28 112.5(4) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 112.0(4) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 111.1(4) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 111.0(4) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C28 C33 C32 109.7(4) . . ?
C28 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C28 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C39 C34 C35 110.3(4) . . ?
C39 C34 P2 110.0(3) . . ?
C35 C34 P2 110.8(3) . . ?
C39 C34 H34 108.5 . . ?
C35 C34 H34 108.5 . . ?
P2 C34 H34 108.5 . . ?
C36 C35 C34 111.3(4) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 111.4(4) . . ?
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 . . ?
C38 C37 C36 110.3(4) . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 C39 111.5(4) . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C34 112.5(4) . . ?
C38 C39 H39A 109.1 . . ?
C34 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C34 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C1A O1A C4A 104.7(9) . . ?
O1A C1A C2A 106.4(9) . . ?
O1A C1A H1AA 110.5 . . ?
C2A C1A H1AA 110.4 . . ?
O1A C1A H1AB 110.4 . . ?
C2A C1A H1AB 110.4 . . ?
H1AA C1A H1AB 108.6 . . ?
C1A C2A C3A 102.6(8) . . ?
C1A C2A H2AA 111.3 . . ?
C3A C2A H2AA 111.3 . . ?
C1A C2A H2AB 111.3 . . ?
C3A C2A H2AB 111.3 . . ?
H2AA C2A H2AB 109.2 . . ?
C4A C3A C2A 103.9(9) . . ?
C4A C3A H3AA 111.0 . . ?
C2A C3A H3AA 111.0 . . ?
C4A C3A H3AB 111.0 . . ?
C2A C3A H3AB 111.0 . . ?
H3AA C3A H3AB 109.0 . . ?
O1A C4A C3A 106.2(10) . . ?
O1A C4A H4AA 110.5 . . ?
C3A C4A H4AA 110.5 . . ?
O1A C4A H4AB 110.5 . . ?
C3A C4A H4AB 110.5 . . ?
H4AA C4A H4AB 108.7 . . ?
C1B O1B C4B 104.9(17) . . ?
O1B C1B C2B 106.6(12) . . ?
O1B C1B H1BA 110.4 . . ?
C2B C1B H1BA 110.4 . . ?
O1B C1B H1BB 110.4 . . ?
C2B C1B H1BB 110.4 . . ?
H1BA C1B H1BB 108.6 . . ?
C1B C2B C3B 104.4(11) . . ?
C1B C2B H2BA 110.9 . . ?
C3B C2B H2BA 110.9 . . ?
C1B C2B H2BB 110.9 . . ?
C3B C2B H2BB 110.9 . . ?
H2BA C2B H2BB 108.9 . . ?
C4B C3B C2B 102.0(13) . . ?
C4B C3B H3BA 111.4 . . ?
C2B C3B H3BA 111.4 . . ?
C4B C3B H3BB 111.4 . . ?
C2B C3B H3BB 111.4 . . ?
H3BA C3B H3BB 109.2 . . ?
O1B C4B C3B 105.8(14) . . ?
O1B C4B H4BA 110.6 . . ?
C3B C4B H4BA 110.6 . . ?
O1B C4B H4BB 110.6 . . ?
C3B C4B H4BB 110.6 . . ?
H4BA C4B H4BB 108.7 . . ?

_refine_diff_density_max         2.728
_refine_diff_density_min         -2.476
_refine_diff_density_rms         0.190



####################################################################### 
# 
# 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_CS051
_database_code_depnum_ccdc_archive 'CCDC 1983144'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 P2'
_chemical_formula_sum            'C38 H44 P2'
_chemical_formula_weight         562.67

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.29027(19)
_cell_length_b                   10.5467(2)
_cell_length_c                   29.0177(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.2428(17)
_cell_angle_gamma                90
_cell_volume                     3130.59(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8895
_cell_measurement_theta_min      4.3920
_cell_measurement_theta_max      75.9690

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.432
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            25763
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         4.426
_diffrn_reflns_theta_max         74.994
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6423
_reflns_number_gt                5196
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_publication_material  ?
_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)+(0.0546P)²+0.8729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6423
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_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
P1 P 0.53708(4) 0.40054(4) 0.62704(2) 0.01828(10) Uani 1 1 d . . . . .
P2 P 0.28630(4) 0.33667(4) 0.65991(2) 0.02034(11) Uani 1 1 d . . . . .
C1 C 0.37667(16) 0.43941(16) 0.62539(6) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.31376(16) 0.54811(16) 0.59860(6) 0.0232(3) Uani 1 1 d . . . . .
C3 C 0.32962(17) 0.67559(17) 0.61290(6) 0.0267(4) Uani 1 1 d . . . . .
C4 C 0.2550(2) 0.76961(18) 0.58858(7) 0.0340(4) Uani 1 1 d . . . . .
H4 H 0.265085 0.855176 0.598570 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1673(2) 0.7421(2) 0.55059(8) 0.0381(5) Uani 1 1 d . . . . .
H5 H 0.116939 0.807852 0.535044 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1530(2) 0.6174(2) 0.53508(7) 0.0342(4) Uani 1 1 d . . . . .
H6 H 0.094061 0.597386 0.508569 0.041 Uiso 1 1 calc R U . . .
C7 C 0.22588(18) 0.52289(18) 0.55891(6) 0.0272(4) Uani 1 1 d . . . . .
H7 H 0.216286 0.438024 0.548100 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4225(2) 0.71392(18) 0.65387(7) 0.0327(4) Uani 1 1 d . . . . .
H8A H 0.512091 0.693160 0.648027 0.039 Uiso 1 1 calc R U . . .
H8B H 0.400853 0.668283 0.681449 0.039 Uiso 1 1 calc R U . . .
H8C H 0.415376 0.805405 0.658955 0.039 Uiso 1 1 calc R U . . .
C9 C 0.62125(16) 0.37936(16) 0.68543(6) 0.0213(3) Uani 1 1 d . . . . .
C10 C 0.57225(17) 0.43906(17) 0.72263(6) 0.0260(3) Uani 1 1 d . . . . .
H10 H 0.496630 0.490951 0.717383 0.031 Uiso 1 1 calc R U . . .
C11 C 0.63327(19) 0.42332(19) 0.76758(6) 0.0306(4) Uani 1 1 d . . . . .
H11 H 0.599403 0.464744 0.792782 0.037 Uiso 1 1 calc R U . . .
C12 C 0.74328(19) 0.34730(19) 0.77551(6) 0.0309(4) Uani 1 1 d . . . . .
H12 H 0.784455 0.336042 0.806159 0.037 Uiso 1 1 calc R U . . .
C13 C 0.79318(18) 0.28766(19) 0.73863(7) 0.0309(4) Uani 1 1 d . . . . .
H13 H 0.868660 0.235630 0.744044 0.037 Uiso 1 1 calc R U . . .
C14 C 0.73309(17) 0.30383(17) 0.69383(6) 0.0259(4) Uani 1 1 d . . . . .
H14 H 0.768166 0.263315 0.668691 0.031 Uiso 1 1 calc R U . . .
C15 C 0.62682(16) 0.51955(15) 0.59805(6) 0.0207(3) Uani 1 1 d . . . . .
C16 C 0.74841(17) 0.56283(18) 0.61739(6) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.784736 0.532208 0.646789 0.032 Uiso 1 1 calc R U . . .
C17 C 0.81705(18) 0.6511(2) 0.59365(7) 0.0332(4) Uani 1 1 d . . . . .
H17 H 0.900181 0.680082 0.606974 0.040 Uiso 1 1 calc R U . . .
C18 C 0.76529(18) 0.69687(18) 0.55098(7) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.812824 0.756628 0.534950 0.036 Uiso 1 1 calc R U . . .
C19 C 0.64403(18) 0.65536(17) 0.53169(6) 0.0264(4) Uani 1 1 d . . . . .
H19 H 0.607822 0.687610 0.502515 0.032 Uiso 1 1 calc R U . . .
C20 C 0.57480(16) 0.56677(17) 0.55468(6) 0.0235(3) Uani 1 1 d . . . . .
H20 H 0.491952 0.538019 0.541021 0.028 Uiso 1 1 calc R U . . .
C21 C 0.57442(15) 0.25093(16) 0.59882(6) 0.0208(3) Uani 1 1 d . . . . .
C22 C 0.54682(18) 0.13651(18) 0.62010(7) 0.0291(4) Uani 1 1 d . . . . .
H22 H 0.517005 0.137171 0.649960 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5627(2) 0.02229(18) 0.59787(8) 0.0347(4) Uani 1 1 d . . . . .
H23 H 0.544369 -0.055052 0.612647 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6054(2) 0.02021(18) 0.55401(7) 0.0344(4) Uani 1 1 d . . . . .
H24 H 0.615279 -0.058233 0.538671 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6334(2) 0.1324(2) 0.53295(7) 0.0333(4) Uani 1 1 d . . . . .
H25 H 0.662481 0.131185 0.502990 0.040 Uiso 1 1 calc R U . . .
C26 C 0.61931(18) 0.24780(17) 0.55527(6) 0.0263(4) Uani 1 1 d . . . . .
H26 H 0.640412 0.324647 0.540706 0.032 Uiso 1 1 calc R U . . .
C27 C 0.20095(16) 0.45584(16) 0.69436(6) 0.0219(3) Uani 1 1 d . . . . .
H27 H 0.265847 0.526040 0.700506 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1776(2) 0.40822(18) 0.74265(6) 0.0295(4) Uani 1 1 d . . . . .
H28A H 0.258288 0.368283 0.757729 0.035 Uiso 1 1 calc R U . . .
H28B H 0.107500 0.343457 0.739825 0.035 Uiso 1 1 calc R U . . .
C29 C 0.1380(2) 0.51874(19) 0.77241(7) 0.0360(4) Uani 1 1 d . . . . .
H29A H 0.118818 0.485981 0.802922 0.043 Uiso 1 1 calc R U . . .
H29B H 0.211958 0.578912 0.777779 0.043 Uiso 1 1 calc R U . . .
C30 C 0.0185(2) 0.58845(18) 0.74943(7) 0.0333(4) Uani 1 1 d . . . . .
H30A H -0.058518 0.531698 0.747938 0.040 Uiso 1 1 calc R U . . .
H30B H 0.000513 0.663193 0.768379 0.040 Uiso 1 1 calc R U . . .
C31 C 0.03900(18) 0.63137(17) 0.70088(6) 0.0273(4) Uani 1 1 d . . . . .
H31A H 0.108015 0.697138 0.702734 0.033 Uiso 1 1 calc R U . . .
H31B H -0.042795 0.669749 0.685971 0.033 Uiso 1 1 calc R U . . .
C32 C 0.07856(17) 0.52105(17) 0.67114(6) 0.0251(3) Uani 1 1 d . . . . .
H32A H 0.006076 0.459033 0.666613 0.030 Uiso 1 1 calc R U . . .
H32B H 0.095584 0.553101 0.640292 0.030 Uiso 1 1 calc R U . . .
C33 C 0.14989(16) 0.26647(16) 0.62022(6) 0.0223(3) Uani 1 1 d . . . . .
H33 H 0.100674 0.336715 0.603002 0.027 Uiso 1 1 calc R U . . .
C34 C 0.05454(17) 0.19093(17) 0.64700(6) 0.0252(3) Uani 1 1 d . . . . .
H34A H 0.102518 0.122237 0.664812 0.030 Uiso 1 1 calc R U . . .
H34B H 0.016842 0.247634 0.669266 0.030 Uiso 1 1 calc R U . . .
C35 C -0.05529(17) 0.13386(18) 0.61388(6) 0.0281(4) Uani 1 1 d . . . . .
H35A H -0.113901 0.083959 0.631818 0.034 Uiso 1 1 calc R U . . .
H35B H -0.107367 0.203041 0.597913 0.034 Uiso 1 1 calc R U . . .
C36 C -0.00229(19) 0.04845(19) 0.57785(7) 0.0314(4) Uani 1 1 d . . . . .
H36A H -0.075476 0.018849 0.555465 0.038 Uiso 1 1 calc R U . . .
H36B H 0.039762 -0.026900 0.593402 0.038 Uiso 1 1 calc R U . . .
C37 C 0.09702(19) 0.11890(19) 0.55193(7) 0.0313(4) Uani 1 1 d . . . . .
H37A H 0.051681 0.186104 0.532518 0.038 Uiso 1 1 calc R U . . .
H37B H 0.136260 0.059019 0.531106 0.038 Uiso 1 1 calc R U . . .
C38 C 0.20528(17) 0.17862(17) 0.58506(6) 0.0254(3) Uani 1 1 d . . . . .
H38A H 0.264307 0.227668 0.567014 0.031 Uiso 1 1 calc R U . . .
H38B H 0.257318 0.110717 0.601847 0.031 Uiso 1 1 calc R U . . .


_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
P1 C1 1.6964(17) . ?
P1 C15 1.8179(17) . ?
P1 C9 1.8307(17) . ?
P1 C21 1.8375(17) . ?
P2 C1 1.8014(17) . ?
P2 C33 1.8691(17) . ?
P2 C27 1.8818(17) . ?
C1 C2 1.493(2) . ?
C2 C7 1.410(3) . ?
C2 C3 1.411(2) . ?
C3 C4 1.397(3) . ?
C3 C8 1.498(3) . ?
C4 C5 1.377(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.391(2) . ?
C9 C14 1.399(2) . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 C20 1.404(2) . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.392(2) . ?
C21 C22 1.399(2) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.526(2) . ?
C27 C28 1.532(2) . ?
C27 H27 1.0000 . ?
C28 C29 1.532(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.516(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.530(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.533(2) . ?
C33 C34 1.539(2) . ?
C33 H33 1.0000 . ?
C34 C35 1.526(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.525(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.526(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.526(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C15 111.20(8) . . ?
C1 P1 C9 114.62(8) . . ?
C15 P1 C9 107.43(8) . . ?
C1 P1 C21 116.42(8) . . ?
C15 P1 C21 104.20(8) . . ?
C9 P1 C21 101.93(8) . . ?
C1 P2 C33 107.11(8) . . ?
C1 P2 C27 101.11(8) . . ?
C33 P2 C27 103.26(7) . . ?
C2 C1 P1 124.46(12) . . ?
C2 C1 P2 122.05(12) . . ?
P1 C1 P2 113.48(9) . . ?
C7 C2 C3 117.60(16) . . ?
C7 C2 C1 118.93(16) . . ?
C3 C2 C1 123.28(16) . . ?
C4 C3 C2 119.21(18) . . ?
C4 C3 C8 118.51(17) . . ?
C2 C3 C8 122.27(16) . . ?
C5 C4 C3 122.05(19) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.66(19) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 119.03(19) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 122.41(18) . . ?
C6 C7 H7 118.8 . . ?
C2 C7 H7 118.8 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.89(16) . . ?
C10 C9 P1 119.22(13) . . ?
C14 C9 P1 121.89(13) . . ?
C9 C10 C11 120.51(17) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.05(17) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.90(17) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.15(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.50(17) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C20 118.92(15) . . ?
C16 C15 P1 121.31(13) . . ?
C20 C15 P1 119.76(13) . . ?
C15 C16 C17 120.08(17) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.62(17) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.74(17) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.40(17) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.25(16) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C26 C21 C22 118.93(16) . . ?
C26 C21 P1 122.06(13) . . ?
C22 C21 P1 118.80(13) . . ?
C23 C22 C21 120.33(17) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.34(18) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.64(18) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.49(18) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.26(17) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C32 C27 C28 110.33(14) . . ?
C32 C27 P2 118.48(12) . . ?
C28 C27 P2 113.32(12) . . ?
C32 C27 H27 104.4 . . ?
C28 C27 H27 104.4 . . ?
P2 C27 H27 104.4 . . ?
C27 C28 C29 110.13(15) . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C28 111.82(16) . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 111.31(16) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 111.69(15) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C27 C32 C31 110.55(14) . . ?
C27 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C38 C33 C34 109.07(14) . . ?
C38 C33 P2 109.93(11) . . ?
C34 C33 P2 111.80(12) . . ?
C38 C33 H33 108.7 . . ?
C34 C33 H33 108.7 . . ?
P2 C33 H33 108.7 . . ?
C35 C34 C33 110.82(14) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 111.67(15) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C37 111.03(16) . . ?
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 C38 111.87(15) . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C33 111.71(14) . . ?
C37 C38 H38A 109.3 . . ?
C33 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C33 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_CS070
_database_code_depnum_ccdc_archive 'CCDC 1983145'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H44 Au Cl P2, C7 H8'
_chemical_formula_sum            'C45 H52 Au Cl P2'
_chemical_formula_weight         887.22

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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.24594(15)
_cell_length_b                   18.3601(2)
_cell_length_c                   18.9125(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.9476(12)
_cell_angle_gamma                90
_cell_volume                     3883.96(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11655
_cell_measurement_theta_min      3.9160
_cell_measurement_theta_max      75.8830

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    8.752
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            18357
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.364
_diffrn_reflns_theta_max         74.962
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7920
_reflns_number_gt                7593
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2018/1 (Sheldrick, 2018)'
_computing_publication_material  ?
_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)+(0.0308P)²+3.8138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7920
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_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
Au1 Au 0.62559(2) 0.81565(2) 0.59679(2) 0.01421(4) Uani 1 1 d . . . . .
Cl1 Cl 0.55811(7) 0.88906(4) 0.68274(3) 0.02732(14) Uani 1 1 d . . . . .
P1 P 0.87291(5) 0.84038(3) 0.48062(3) 0.01212(11) Uani 1 1 d . . . . .
P2 P 0.66963(5) 0.73871(3) 0.51073(3) 0.01233(11) Uani 1 1 d . . . . .
C1 C 0.7908(2) 0.76288(13) 0.46287(13) 0.0131(4) Uani 1 1 d . . . . .
C2 C 0.8407(2) 0.70838(15) 0.41401(14) 0.0181(5) Uani 1 1 d . . . . .
C3 C 0.8041(2) 0.70636(16) 0.34053(15) 0.0215(5) Uani 1 1 d . . . . .
C4 C 0.8530(3) 0.65305(18) 0.29920(17) 0.0296(6) Uani 1 1 d . . . . .
H4 H 0.824968 0.649561 0.250177 0.036 Uiso 1 1 calc R U . . .
C5 C 0.9401(3) 0.60554(18) 0.32708(18) 0.0320(7) Uani 1 1 d . . . . .
H5 H 0.972039 0.570382 0.297391 0.038 Uiso 1 1 calc R U . . .
C6 C 0.9813(3) 0.60917(17) 0.39888(17) 0.0280(6) Uani 1 1 d . . . . .
H6 H 1.043365 0.577740 0.418344 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9305(3) 0.65945(16) 0.44188(15) 0.0216(5) Uani 1 1 d . . . . .
H7 H 0.956783 0.660881 0.491235 0.026 Uiso 1 1 calc R U . . .
C9 C 0.9942(2) 0.83832(14) 0.55337(13) 0.0147(5) Uani 1 1 d . . . . .
C8 C 0.7199(3) 0.76130(17) 0.30459(15) 0.0260(6) Uani 1 1 d . . . . .
H8A H 0.765711 0.801189 0.286190 0.039 Uiso 1 1 calc R U . . .
H8B H 0.668317 0.780640 0.338876 0.039 Uiso 1 1 calc R U . . .
H8C H 0.670472 0.738037 0.265198 0.039 Uiso 1 1 calc R U . . .
C10 C 0.9684(2) 0.81268(14) 0.61972(14) 0.0175(5) Uani 1 1 d . . . . .
H10 H 0.890378 0.795317 0.625462 0.021 Uiso 1 1 calc R U . . .
C11 C 1.0557(3) 0.81236(15) 0.67724(15) 0.0200(5) Uani 1 1 d . . . . .
H11 H 1.036794 0.795329 0.722178 0.024 Uiso 1 1 calc R U . . .
C12 C 1.1702(2) 0.83674(15) 0.66952(15) 0.0209(5) Uani 1 1 d . . . . .
H12 H 1.229742 0.836532 0.709010 0.025 Uiso 1 1 calc R U . . .
C13 C 1.1975(2) 0.86152(15) 0.60358(15) 0.0205(5) Uani 1 1 d . . . . .
H13 H 1.276225 0.877617 0.597906 0.025 Uiso 1 1 calc R U . . .
C14 C 1.1095(2) 0.86285(15) 0.54564(14) 0.0179(5) Uani 1 1 d . . . . .
H14 H 1.128384 0.880486 0.500906 0.022 Uiso 1 1 calc R U . . .
C15 C 0.7810(2) 0.91680(13) 0.50060(14) 0.0151(5) Uani 1 1 d . . . . .
C16 C 0.8067(2) 0.96003(14) 0.56077(14) 0.0184(5) Uani 1 1 d . . . . .
H16 H 0.871064 0.947578 0.595160 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7374(3) 1.02181(16) 0.57044(17) 0.0245(6) Uani 1 1 d . . . . .
H17 H 0.753016 1.050412 0.612236 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6462(3) 1.04128(15) 0.51913(18) 0.0260(6) Uani 1 1 d . . . . .
H18 H 0.600543 1.083883 0.525384 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6209(2) 0.99870(16) 0.45819(17) 0.0239(6) Uani 1 1 d . . . . .
H19 H 0.559091 1.012794 0.422752 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6861(2) 0.93592(15) 0.44958(15) 0.0192(5) Uani 1 1 d . . . . .
H20 H 0.666757 0.905752 0.409212 0.023 Uiso 1 1 calc R U . . .
C21 C 0.9467(2) 0.86835(14) 0.40315(13) 0.0145(5) Uani 1 1 d . . . . .
C22 C 0.9262(2) 0.93737(15) 0.37336(14) 0.0191(5) Uani 1 1 d . . . . .
H22 H 0.874398 0.970307 0.393852 0.023 Uiso 1 1 calc R U . . .
C23 C 0.9809(3) 0.95825(17) 0.31417(15) 0.0251(6) Uani 1 1 d . . . . .
H23 H 0.964941 1.005012 0.293852 0.030 Uiso 1 1 calc R U . . .
C24 C 1.0589(2) 0.91131(18) 0.28425(14) 0.0243(6) Uani 1 1 d . . . . .
H24 H 1.096429 0.925877 0.243793 0.029 Uiso 1 1 calc R U . . .
C25 C 1.0813(2) 0.84297(16) 0.31411(14) 0.0204(5) Uani 1 1 d . . . . .
H25 H 1.134791 0.810781 0.294091 0.025 Uiso 1 1 calc R U . . .
C26 C 1.0259(2) 0.82123(14) 0.37314(14) 0.0173(5) Uani 1 1 d . . . . .
H26 H 1.041785 0.774348 0.393176 0.021 Uiso 1 1 calc R U . . .
C27 C 0.7004(2) 0.64614(14) 0.54682(13) 0.0153(5) Uani 1 1 d . . . . .
H27 H 0.720566 0.614752 0.506519 0.018 Uiso 1 1 calc R U . . .
C28 C 0.8102(2) 0.64654(14) 0.60260(14) 0.0180(5) Uani 1 1 d . . . . .
H28A H 0.877602 0.671411 0.582934 0.022 Uiso 1 1 calc R U . . .
H28B H 0.791237 0.673704 0.645234 0.022 Uiso 1 1 calc R U . . .
C29 C 0.8464(3) 0.56835(16) 0.62348(16) 0.0245(6) Uani 1 1 d . . . . .
H29A H 0.866458 0.541416 0.580957 0.029 Uiso 1 1 calc R U . . .
H29B H 0.918180 0.569116 0.658484 0.029 Uiso 1 1 calc R U . . .
C30 C 0.7442(3) 0.52967(17) 0.65563(17) 0.0283(6) Uani 1 1 d . . . . .
H30A H 0.729152 0.553905 0.700618 0.034 Uiso 1 1 calc R U . . .
H30B H 0.766905 0.478486 0.666538 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6301(2) 0.53150(16) 0.60366(16) 0.0244(6) Uani 1 1 d . . . . .
H31A H 0.563477 0.509848 0.626842 0.029 Uiso 1 1 calc R U . . .
H31B H 0.642221 0.501536 0.561480 0.029 Uiso 1 1 calc R U . . .
C32 C 0.5961(2) 0.60945(14) 0.57953(15) 0.0192(5) Uani 1 1 d . . . . .
H32A H 0.525062 0.607984 0.543985 0.023 Uiso 1 1 calc R U . . .
H32B H 0.575441 0.638245 0.620791 0.023 Uiso 1 1 calc R U . . .
C33 C 0.5311(2) 0.73073(14) 0.44768(13) 0.0149(5) Uani 1 1 d . . . . .
H33 H 0.532580 0.773358 0.414874 0.018 Uiso 1 1 calc R U . . .
C34 C 0.5233(2) 0.66282(14) 0.39935(14) 0.0169(5) Uani 1 1 d . . . . .
H34A H 0.595720 0.659806 0.373886 0.020 Uiso 1 1 calc R U . . .
H34B H 0.519832 0.618474 0.428844 0.020 Uiso 1 1 calc R U . . .
C35 C 0.4120(2) 0.66637(16) 0.34528(15) 0.0209(5) Uani 1 1 d . . . . .
H35A H 0.406320 0.621146 0.316619 0.025 Uiso 1 1 calc R U . . .
H35B H 0.419593 0.707871 0.312635 0.025 Uiso 1 1 calc R U . . .
C36 C 0.2977(2) 0.67545(16) 0.38238(16) 0.0230(6) Uani 1 1 d . . . . .
H36A H 0.228059 0.680335 0.346131 0.028 Uiso 1 1 calc R U . . .
H36B H 0.285505 0.631567 0.411170 0.028 Uiso 1 1 calc R U . . .
C37 C 0.3059(2) 0.74235(16) 0.43020(15) 0.0225(5) Uani 1 1 d . . . . .
H37A H 0.233140 0.745493 0.455388 0.027 Uiso 1 1 calc R U . . .
H37B H 0.309539 0.786644 0.400655 0.027 Uiso 1 1 calc R U . . .
C38 C 0.4160(2) 0.73945(15) 0.48463(14) 0.0184(5) Uani 1 1 d . . . . .
H38A H 0.408600 0.697985 0.517341 0.022 Uiso 1 1 calc R U . . .
H38B H 0.420897 0.784778 0.513133 0.022 Uiso 1 1 calc R U . . .
C1_1 C 0.6365(3) 0.40508(18) 0.29251(16) 0.0276(6) Uani 1 1 d . . . . .
C2_1 C 0.6665(3) 0.47252(17) 0.32262(17) 0.0282(6) Uani 1 1 d . . . . .
H2_1 H 0.632493 0.515434 0.300921 0.034 Uiso 1 1 calc R U . . .
C3_1 C 0.7451(3) 0.4781(2) 0.38379(19) 0.0340(7) Uani 1 1 d . . . . .
H3_1 H 0.763711 0.524586 0.404095 0.041 Uiso 1 1 calc R U . . .
C4_1 C 0.7968(3) 0.4159(2) 0.41551(19) 0.0379(8) Uani 1 1 d . . . . .
H4_1 H 0.851143 0.419622 0.457298 0.046 Uiso 1 1 calc R U . . .
C5_1 C 0.7683(3) 0.3482(2) 0.38555(19) 0.0371(7) Uani 1 1 d . . . . .
H5_1 H 0.804171 0.305457 0.406544 0.044 Uiso 1 1 calc R U . . .
C6_1 C 0.6880(3) 0.34281(18) 0.32526(18) 0.0314(7) Uani 1 1 d . . . . .
H6_1 H 0.667483 0.296185 0.305888 0.038 Uiso 1 1 calc R U . . .
C7_1 C 0.5486(3) 0.3997(2) 0.22666(19) 0.0400(8) Uani 1 1 d . . . . .
H7A_1 H 0.549838 0.445165 0.199521 0.060 Uiso 1 1 calc R U . . .
H7B_1 H 0.468120 0.391577 0.240507 0.060 Uiso 1 1 calc R U . . .
H7C_1 H 0.570976 0.359038 0.197228 0.060 Uiso 1 1 calc R U . . .


_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
Au1 P2 2.2488(6) . ?
Au1 Cl1 2.3001(6) . ?
P1 C1 1.710(2) . ?
P1 C15 1.806(3) . ?
P1 C21 1.830(3) . ?
P1 C9 1.835(3) . ?
P2 C1 1.769(2) . ?
P2 C27 1.851(3) . ?
P2 C33 1.867(2) . ?
C1 C2 1.509(3) . ?
C2 C3 1.409(4) . ?
C2 C7 1.411(4) . ?
C3 C4 1.400(4) . ?
C3 C8 1.498(4) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C14 1.395(4) . ?
C9 C10 1.398(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 C20 1.407(4) . ?
C16 C17 1.398(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.396(4) . ?
C21 C26 1.403(4) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.537(3) . ?
C27 C28 1.538(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.533(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.529(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.533(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.538(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.541(3) . ?
C33 C34 1.543(3) . ?
C33 H33 1.0000 . ?
C34 C35 1.533(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.536(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.523(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.527(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C1_1 C2_1 1.390(5) . ?
C1_1 C6_1 1.397(5) . ?
C1_1 C7_1 1.511(5) . ?
C2_1 C3_1 1.385(5) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.389(5) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.390(6) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.383(5) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Au1 Cl1 173.28(2) . . ?
C1 P1 C15 112.22(12) . . ?
C1 P1 C21 110.89(12) . . ?
C15 P1 C21 105.45(12) . . ?
C1 P1 C9 118.32(12) . . ?
C15 P1 C9 104.85(12) . . ?
C21 P1 C9 104.05(11) . . ?
C1 P2 C27 107.12(12) . . ?
C1 P2 C33 109.20(11) . . ?
C27 P2 C33 105.99(11) . . ?
C1 P2 Au1 116.86(8) . . ?
C27 P2 Au1 110.90(8) . . ?
C33 P2 Au1 106.25(8) . . ?
C2 C1 P1 116.36(17) . . ?
C2 C1 P2 120.15(17) . . ?
P1 C1 P2 122.49(14) . . ?
C3 C2 C7 118.5(2) . . ?
C3 C2 C1 122.1(2) . . ?
C7 C2 C1 119.4(2) . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 C8 118.9(3) . . ?
C2 C3 C8 122.5(3) . . ?
C5 C4 C3 122.3(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C2 121.7(3) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C14 C9 C10 119.0(2) . . ?
C14 C9 P1 122.80(19) . . ?
C10 C9 P1 118.2(2) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.1(2) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C20 119.8(2) . . ?
C16 C15 P1 122.6(2) . . ?
C20 C15 P1 117.4(2) . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 P1 120.5(2) . . ?
C26 C21 P1 120.7(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C32 C27 C28 108.5(2) . . ?
C32 C27 P2 115.42(18) . . ?
C28 C27 P2 110.78(17) . . ?
C32 C27 H27 107.3 . . ?
C28 C27 H27 107.3 . . ?
P2 C27 H27 107.3 . . ?
C29 C28 C27 110.2(2) . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C28 110.3(2) . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 110.4(2) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 112.1(2) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C27 C32 C31 110.5(2) . . ?
C27 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C38 C33 C34 110.7(2) . . ?
C38 C33 P2 112.73(17) . . ?
C34 C33 P2 115.75(17) . . ?
C38 C33 H33 105.6 . . ?
C34 C33 H33 105.6 . . ?
P2 C33 H33 105.6 . . ?
C35 C34 C33 110.7(2) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.3(2) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C37 C36 C35 110.9(2) . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 111.5(2) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C33 111.0(2) . . ?
C37 C38 H38A 109.4 . . ?
C33 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C33 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C2_1 C1_1 C6_1 118.4(3) . . ?
C2_1 C1_1 C7_1 120.4(3) . . ?
C6_1 C1_1 C7_1 121.2(3) . . ?
C3_1 C2_1 C1_1 121.0(3) . . ?
C3_1 C2_1 H2_1 119.5 . . ?
C1_1 C2_1 H2_1 119.5 . . ?
C2_1 C3_1 C4_1 120.1(3) . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 C5_1 119.4(3) . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C6_1 C5_1 C4_1 120.2(3) . . ?
C6_1 C5_1 H5_1 119.9 . . ?
C4_1 C5_1 H5_1 119.9 . . ?
C5_1 C6_1 C1_1 120.8(3) . . ?
C5_1 C6_1 H6_1 119.6 . . ?
C1_1 C6_1 H6_1 119.6 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_ST175
_database_code_depnum_ccdc_archive 'CCDC 1983141'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 Au Cl P2'
_chemical_formula_sum            'C40 H48 Au Cl P2'
_chemical_formula_weight         823.14

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0432(2)
_cell_length_b                   16.7764(2)
_cell_length_c                   17.8978(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.6500(10)
_cell_angle_gamma                90
_cell_volume                     3464.49(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    18101
_cell_measurement_theta_min      3.6470
_cell_measurement_theta_max      77.3200

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    9.759
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26681
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.686
_diffrn_reflns_theta_max         77.387
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7185
_reflns_number_gt                6947
_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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0270P)²+3.0362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7185
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_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
Au1 Au 0.64212(2) 0.86965(2) 0.31123(2) 0.01255(4) Uani 1 1 d . . . . .
Cl1 Cl 0.68524(5) 0.98632(3) 0.38127(3) 0.02244(10) Uani 1 1 d . . . . .
P1 P 0.35623(4) 0.77326(3) 0.23678(3) 0.01179(9) Uani 1 1 d . . . . .
P2 P 0.61169(4) 0.75189(3) 0.24824(3) 0.01109(9) Uani 1 1 d . . . . .
C1 C 0.46685(18) 0.71643(12) 0.22373(11) 0.0136(4) Uani 1 1 d . . . . .
C2 C 0.44740(19) 0.63112(11) 0.19541(12) 0.0137(4) Uani 1 1 d . . . . .
C3 C 0.43273(18) 0.61183(13) 0.11612(12) 0.0156(4) Uani 1 1 d . . . . .
C4 C 0.44036(19) 0.53269(13) 0.09409(13) 0.0193(4) Uani 1 1 d . . . . .
H4 H 0.433184 0.520970 0.040980 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4582(2) 0.47043(13) 0.14760(14) 0.0210(4) Uani 1 1 d . . . . .
C6 C 0.45922(19) 0.48861(13) 0.22328(13) 0.0192(4) Uani 1 1 d . . . . .
H6 H 0.465303 0.446472 0.259699 0.023 Uiso 1 1 calc R U . . .
C7 C 0.45159(18) 0.56722(12) 0.24781(12) 0.0155(4) Uani 1 1 d . . . . .
C8 C 0.4033(2) 0.67376(13) 0.05221(12) 0.0204(4) Uani 1 1 d . . . . .
H8A H 0.343611 0.652709 0.007118 0.031 Uiso 1 1 calc R U . . .
H8B H 0.472944 0.686799 0.036756 0.031 Uiso 1 1 calc R U . . .
H8C H 0.374304 0.721948 0.071272 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4740(3) 0.38618(14) 0.12319(17) 0.0317(5) Uani 1 1 d . . . . .
H9A H 0.463645 0.349007 0.162883 0.047 Uiso 1 1 calc R U . . .
H9B H 0.552192 0.380046 0.117584 0.047 Uiso 1 1 calc R U . . .
H9C H 0.416626 0.374724 0.073225 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4443(2) 0.57839(13) 0.32980(12) 0.0197(4) Uani 1 1 d . . . . .
H10A H 0.504148 0.546140 0.365738 0.030 Uiso 1 1 calc R U . . .
H10B H 0.367678 0.561557 0.332646 0.030 Uiso 1 1 calc R U . . .
H10C H 0.456277 0.634724 0.344343 0.030 Uiso 1 1 calc R U . . .
C11 C 0.28959(18) 0.84838(12) 0.16275(11) 0.0148(4) Uani 1 1 d . . . . .
C12 C 0.35614(19) 0.91353(13) 0.15207(12) 0.0179(4) Uani 1 1 d . . . . .
H12 H 0.434775 0.917890 0.182422 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3077(2) 0.97176(13) 0.09735(13) 0.0221(4) Uani 1 1 d . . . . .
H13 H 0.352943 1.016249 0.090958 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1931(2) 0.96518(13) 0.05181(13) 0.0219(4) Uani 1 1 d . . . . .
H14 H 0.160263 1.005052 0.014293 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1268(2) 0.90037(14) 0.06123(13) 0.0225(4) Uani 1 1 d . . . . .
H15 H 0.048788 0.895429 0.029787 0.027 Uiso 1 1 calc R U . . .
C16 C 0.17485(19) 0.84270(13) 0.11685(12) 0.0188(4) Uani 1 1 d . . . . .
H16 H 0.128881 0.798810 0.123684 0.023 Uiso 1 1 calc R U . . .
C17 C 0.38878(18) 0.82933(12) 0.32741(11) 0.0143(4) Uani 1 1 d . . . . .
C18 C 0.46568(18) 0.79784(13) 0.39512(12) 0.0167(4) Uani 1 1 d . . . . .
H18 H 0.509961 0.751810 0.391774 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4776(2) 0.83315(14) 0.46666(12) 0.0224(4) Uani 1 1 d . . . . .
H19 H 0.530203 0.811489 0.512253 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4128(2) 0.90042(14) 0.47209(13) 0.0234(5) Uani 1 1 d . . . . .
H20 H 0.420572 0.924381 0.521412 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3373(2) 0.93230(13) 0.40576(13) 0.0206(4) Uani 1 1 d . . . . .
H21 H 0.293194 0.978288 0.409574 0.025 Uiso 1 1 calc R U . . .
C22 C 0.32530(18) 0.89742(13) 0.33326(12) 0.0173(4) Uani 1 1 d . . . . .
H22 H 0.273828 0.920023 0.287734 0.021 Uiso 1 1 calc R U . . .
C23 C 0.23603(17) 0.70912(12) 0.23968(12) 0.0136(4) Uani 1 1 d . . . . .
C24 C 0.18889(18) 0.71359(12) 0.30242(12) 0.0167(4) Uani 1 1 d . . . . .
H24 H 0.220260 0.750011 0.343721 0.020 Uiso 1 1 calc R U . . .
C25 C 0.0964(2) 0.66506(13) 0.30474(13) 0.0202(4) Uani 1 1 d . . . . .
H25 H 0.064665 0.668647 0.347491 0.024 Uiso 1 1 calc R U . . .
C26 C 0.05007(19) 0.61132(13) 0.24482(13) 0.0197(4) Uani 1 1 d . . . . .
H26 H -0.012934 0.578041 0.246621 0.024 Uiso 1 1 calc R U . . .
C27 C 0.09646(18) 0.60655(13) 0.18225(13) 0.0185(4) Uani 1 1 d . . . . .
H27 H 0.065314 0.569636 0.141362 0.022 Uiso 1 1 calc R U . . .
C28 C 0.18803(18) 0.65541(13) 0.17917(12) 0.0164(4) Uani 1 1 d . . . . .
H28 H 0.218331 0.652386 0.135741 0.020 Uiso 1 1 calc R U . . .
C29 C 0.66950(17) 0.75650(12) 0.16314(11) 0.0135(4) Uani 1 1 d . . . . .
H29 H 0.653941 0.704283 0.135129 0.016 Uiso 1 1 calc R U . . .
C30 C 0.61102(19) 0.82263(12) 0.10615(11) 0.0161(4) Uani 1 1 d . . . . .
H30A H 0.526093 0.814240 0.089762 0.019 Uiso 1 1 calc R U . . .
H30B H 0.626923 0.874917 0.132714 0.019 Uiso 1 1 calc R U . . .
C31 C 0.6555(2) 0.82321(14) 0.03405(12) 0.0219(4) Uani 1 1 d . . . . .
H31A H 0.633272 0.772753 0.004929 0.026 Uiso 1 1 calc R U . . .
H31B H 0.618660 0.867631 -0.000637 0.026 Uiso 1 1 calc R U . . .
C32 C 0.7871(2) 0.83269(14) 0.05625(14) 0.0249(5) Uani 1 1 d . . . . .
H32A H 0.813627 0.827132 0.009002 0.030 Uiso 1 1 calc R U . . .
H32B H 0.808614 0.886671 0.077940 0.030 Uiso 1 1 calc R U . . .
C33 C 0.8474(2) 0.77047(15) 0.11622(15) 0.0262(5) Uani 1 1 d . . . . .
H33A H 0.931819 0.781010 0.132916 0.031 Uiso 1 1 calc R U . . .
H33B H 0.834878 0.716934 0.091995 0.031 Uiso 1 1 calc R U . . .
C34 C 0.80155(18) 0.77162(13) 0.18758(13) 0.0191(4) Uani 1 1 d . . . . .
H34A H 0.818412 0.823976 0.213919 0.023 Uiso 1 1 calc R U . . .
H34B H 0.841279 0.729999 0.224938 0.023 Uiso 1 1 calc R U . . .
C35 C 0.69703(18) 0.67226(12) 0.31067(11) 0.0153(4) Uani 1 1 d . . . . .
H35 H 0.643688 0.650195 0.339267 0.018 Uiso 1 1 calc R U . . .
C36 C 0.72888(18) 0.59982(12) 0.26808(12) 0.0168(4) Uani 1 1 d . . . . .
H36A H 0.660171 0.582554 0.225923 0.020 Uiso 1 1 calc R U . . .
H36B H 0.790460 0.614941 0.244135 0.020 Uiso 1 1 calc R U . . .
C37 C 0.7710(2) 0.53154(13) 0.32499(13) 0.0220(4) Uani 1 1 d . . . . .
H37A H 0.794833 0.486433 0.297406 0.026 Uiso 1 1 calc R U . . .
H37B H 0.706622 0.513086 0.344806 0.026 Uiso 1 1 calc R U . . .
C38 C 0.8733(2) 0.55677(13) 0.39376(13) 0.0221(4) Uani 1 1 d . . . . .
H38A H 0.942010 0.566064 0.375071 0.026 Uiso 1 1 calc R U . . .
H38B H 0.892130 0.513131 0.432598 0.026 Uiso 1 1 calc R U . . .
C39 C 0.8463(2) 0.63290(13) 0.43298(14) 0.0227(5) Uani 1 1 d . . . . .
H39A H 0.786867 0.620798 0.459749 0.027 Uiso 1 1 calc R U . . .
H39B H 0.917312 0.650594 0.472930 0.027 Uiso 1 1 calc R U . . .
C40 C 0.8028(2) 0.70027(13) 0.37488(13) 0.0197(4) Uani 1 1 d . . . . .
H40A H 0.864784 0.716654 0.351785 0.024 Uiso 1 1 calc R U . . .
H40B H 0.781934 0.746901 0.401962 0.024 Uiso 1 1 calc R U . . .


_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
Au1 P2 2.2520(5) . ?
Au1 Cl1 2.3020(5) . ?
P1 C1 1.708(2) . ?
P1 C23 1.816(2) . ?
P1 C17 1.818(2) . ?
P1 C11 1.838(2) . ?
P2 C1 1.775(2) . ?
P2 C29 1.849(2) . ?
P2 C35 1.852(2) . ?
C1 C2 1.514(3) . ?
C2 C7 1.416(3) . ?
C2 C3 1.416(3) . ?
C3 C4 1.396(3) . ?
C3 C8 1.510(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 C9 1.508(3) . ?
C6 C7 1.401(3) . ?
C6 H6 0.9500 . ?
C7 C10 1.507(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.394(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.395(3) . ?
C17 C18 1.401(3) . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 C28 1.400(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.535(3) . ?
C29 C34 1.545(3) . ?
C29 H29 1.0000 . ?
C30 C31 1.533(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.528(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.530(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.525(3) . ?
C35 C36 1.540(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.520(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.531(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.536(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.524(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

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
P2 Au1 Cl1 175.937(19) . . ?
C1 P1 C23 109.42(9) . . ?
C1 P1 C17 115.70(10) . . ?
C23 P1 C17 104.53(9) . . ?
C1 P1 C11 118.73(9) . . ?
C23 P1 C11 103.88(9) . . ?
C17 P1 C11 103.08(9) . . ?
C1 P2 C29 112.69(9) . . ?
C1 P2 C35 104.09(9) . . ?
C29 P2 C35 104.61(9) . . ?
C1 P2 Au1 115.16(7) . . ?
C29 P2 Au1 109.27(6) . . ?
C35 P2 Au1 110.37(7) . . ?
C2 C1 P1 121.44(15) . . ?
C2 C1 P2 116.51(15) . . ?
P1 C1 P2 121.93(11) . . ?
C7 C2 C3 117.47(18) . . ?
C7 C2 C1 121.42(18) . . ?
C3 C2 C1 120.95(18) . . ?
C4 C3 C2 120.07(19) . . ?
C4 C3 C8 117.42(18) . . ?
C2 C3 C8 122.45(18) . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 C9 121.6(2) . . ?
C4 C5 C9 120.8(2) . . ?
C5 C6 C7 122.0(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 119.88(19) . . ?
C6 C7 C10 116.71(18) . . ?
C2 C7 C10 123.37(18) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 118.84(20) . . ?
C16 C11 P1 122.16(16) . . ?
C12 C11 P1 118.99(16) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C17 C18 118.99(18) . . ?
C22 C17 P1 120.52(16) . . ?
C18 C17 P1 119.79(15) . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 118.89(19) . . ?
C24 C23 P1 120.11(15) . . ?
C28 C23 P1 120.99(15) . . ?
C25 C24 C23 120.40(19) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C23 120.40(19) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 107.98(16) . . ?
C30 C29 P2 111.61(14) . . ?
C34 C29 P2 111.94(13) . . ?
C30 C29 H29 108.4 . . ?
C34 C29 H29 108.4 . . ?
P2 C29 H29 108.4 . . ?
C31 C30 C29 111.07(17) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 111.64(18) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 111.16(18) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 111.50(19) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C29 110.49(18) . . ?
C33 C34 H34A 109.6 . . ?
C29 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C29 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C40 C35 C36 110.08(17) . . ?
C40 C35 P2 115.57(15) . . ?
C36 C35 P2 116.38(14) . . ?
C40 C35 H35 104.4 . . ?
C36 C35 H35 104.4 . . ?
P2 C35 H35 104.4 . . ?
C37 C36 C35 110.21(17) . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C38 111.57(18) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 111.75(19) . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 112.42(19) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 C35 109.60(18) . . ?
C39 C40 H40A 109.8 . . ?
C35 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C35 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_CS081
_database_code_depnum_ccdc_archive 'CCDC 1983139'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H41 Au Cl F3 P2'
_chemical_formula_sum            'C38 H41 Au Cl F3 P2'
_chemical_formula_weight         849.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      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                   11.01072(16)
_cell_length_b                   17.1399(2)
_cell_length_c                   18.8182(2)
_cell_angle_alpha                80.1354(11)
_cell_angle_beta                 77.3539(12)
_cell_angle_gamma                89.9789(12)
_cell_volume                     3411.49(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34914
_cell_measurement_theta_min      2.6060
_cell_measurement_theta_max      77.3160

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.011
_exptl_absorpt_coefficient_mu    10.064
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55562
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.444
_diffrn_reflns_theta_max         74.989
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13943
_reflns_number_gt                13097
_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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_computing_publication_material  ?
_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)+(0.0301P)²+3.0564P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13943
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.003
_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
Au1 Au 0.81674(2) -0.07761(2) 0.29780(2) 0.01650(4) Uani 1 1 d . . . . .
Au2 Au 0.41922(2) 0.69810(2) 0.14166(2) 0.01676(4) Uani 1 1 d . . . . .
Cl1 Cl 0.79988(6) -0.20929(3) 0.35401(3) 0.02310(12) Uani 1 1 d . . . . .
Cl2 Cl 0.30579(6) 0.73922(4) 0.05241(3) 0.02501(13) Uani 1 1 d . . . . .
P1 P 1.07435(6) 0.07685(3) 0.25941(3) 0.01570(11) Uani 1 1 d . . . . .
P2 P 0.80638(6) 0.05058(3) 0.24727(3) 0.01570(11) Uani 1 1 d . . . . .
P3 P 0.39405(6) 0.50160(3) 0.25329(3) 0.01518(11) Uani 1 1 d . . . . .
P4 P 0.53708(6) 0.65938(3) 0.22454(3) 0.01542(11) Uani 1 1 d . . . . .
F1 F 0.9041(2) 0.49160(10) 0.17817(10) 0.0427(5) Uani 1 1 d . . . . .
F2 F 0.85962(19) 0.46940(10) 0.07792(11) 0.0389(4) Uani 1 1 d . . . . .
F3 F 1.04976(17) 0.48200(10) 0.08499(11) 0.0377(4) Uani 1 1 d . . . . .
F4 F 0.8706(3) 0.40792(16) 0.47968(12) 0.0600(7) Uani 1 1 d . . . . .
F5 F 0.86686(19) 0.31199(11) 0.42101(12) 0.0435(5) Uani 1 1 d . . . . .
F6 F 0.99657(17) 0.40898(12) 0.37528(12) 0.0451(5) Uani 1 1 d . . . . .
C1 C 0.9420(2) 0.11273(14) 0.23256(13) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.9442(2) 0.19942(14) 0.20271(13) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.9932(2) 0.25605(15) 0.23616(14) 0.0198(5) Uani 1 1 d . . . . .
H3 H 1.028663 0.238406 0.277551 0.024 Uiso 1 1 calc R U . . .
C4 C 0.9913(2) 0.33667(15) 0.21045(14) 0.0213(5) Uani 1 1 d . . . . .
H4 H 1.024776 0.373400 0.234259 0.026 Uiso 1 1 calc R U . . .
C5 C 0.9401(2) 0.36389(15) 0.14964(14) 0.0204(5) Uani 1 1 d . . . . .
C6 C 0.8945(3) 0.30965(15) 0.11413(14) 0.0223(5) Uani 1 1 d . . . . .
H6 H 0.860692 0.327694 0.072158 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8981(2) 0.22922(15) 0.13985(14) 0.0204(5) Uani 1 1 d . . . . .
H7 H 0.868474 0.192897 0.114074 0.024 Uiso 1 1 calc R U . . .
C8 C 0.9380(3) 0.45090(15) 0.12268(15) 0.0233(5) Uani 1 1 d . . . . .
C9 C 1.1039(2) -0.02517(15) 0.24906(14) 0.0182(5) Uani 1 1 d . . . . .
C10 C 1.1414(3) -0.04250(16) 0.17747(15) 0.0248(5) Uani 1 1 d . . . . .
H10 H 1.149118 -0.001248 0.135813 0.030 Uiso 1 1 calc R U . . .
C11 C 1.1672(3) -0.11889(17) 0.16717(16) 0.0283(6) Uani 1 1 d . . . . .
H11 H 1.194102 -0.130010 0.118545 0.034 Uiso 1 1 calc R U . . .
C12 C 1.1539(3) -0.17980(16) 0.22782(16) 0.0260(6) Uani 1 1 d . . . . .
H12 H 1.171528 -0.232499 0.220594 0.031 Uiso 1 1 calc R U . . .
C13 C 1.1152(2) -0.16380(16) 0.29834(15) 0.0242(5) Uani 1 1 d . . . . .
H13 H 1.104857 -0.205718 0.339620 0.029 Uiso 1 1 calc R U . . .
C14 C 1.0912(2) -0.08648(16) 0.30954(14) 0.0218(5) Uani 1 1 d . . . . .
H14 H 1.066228 -0.075593 0.358360 0.026 Uiso 1 1 calc R U . . .
C15 C 1.0867(2) 0.08128(15) 0.35400(13) 0.0203(5) Uani 1 1 d . . . . .
C16 C 1.1850(3) 0.04688(18) 0.38339(14) 0.0263(6) Uani 1 1 d . . . . .
H16 H 1.245538 0.018717 0.354593 0.032 Uiso 1 1 calc R U . . .
C17 C 1.1935(3) 0.05405(19) 0.45443(15) 0.0308(6) Uani 1 1 d . . . . .
H17 H 1.259889 0.030605 0.474270 0.037 Uiso 1 1 calc R U . . .
C18 C 1.1053(3) 0.09547(19) 0.49680(15) 0.0312(7) Uani 1 1 d . . . . .
H18 H 1.112242 0.100794 0.545194 0.037 Uiso 1 1 calc R U . . .
C19 C 1.0076(3) 0.12887(17) 0.46870(15) 0.0289(6) Uani 1 1 d . . . . .
H19 H 0.947316 0.156899 0.497826 0.035 Uiso 1 1 calc R U . . .
C20 C 0.9975(3) 0.12139(15) 0.39733(14) 0.0219(5) Uani 1 1 d . . . . .
H20 H 0.929667 0.143736 0.378327 0.026 Uiso 1 1 calc R U . . .
C21 C 1.2090(2) 0.13379(14) 0.19924(13) 0.0188(5) Uani 1 1 d . . . . .
C22 C 1.2167(3) 0.14761(15) 0.12291(14) 0.0223(5) Uani 1 1 d . . . . .
H22 H 1.147660 0.134087 0.104152 0.027 Uiso 1 1 calc R U . . .
C23 C 1.3247(3) 0.18094(16) 0.07467(14) 0.0245(5) Uani 1 1 d . . . . .
H23 H 1.329961 0.188826 0.022851 0.029 Uiso 1 1 calc R U . . .
C24 C 1.4250(3) 0.20289(17) 0.10105(15) 0.0279(6) Uani 1 1 d . . . . .
H24 H 1.499595 0.224523 0.067592 0.033 Uiso 1 1 calc R U . . .
C25 C 1.4157(3) 0.1931(2) 0.17664(16) 0.0331(7) Uani 1 1 d . . . . .
H25 H 1.482960 0.210201 0.195119 0.040 Uiso 1 1 calc R U . . .
C26 C 1.3082(3) 0.15815(18) 0.22586(15) 0.0277(6) Uani 1 1 d . . . . .
H26 H 1.302764 0.151039 0.277657 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6719(2) 0.09008(14) 0.30703(13) 0.0187(5) Uani 1 1 d . . . . .
H27 H 0.595526 0.067457 0.296285 0.022 Uiso 1 1 calc R U . . .
C28 C 0.6649(3) 0.06095(16) 0.38994(13) 0.0219(5) Uani 1 1 d . . . . .
H28A H 0.663960 0.002309 0.400015 0.026 Uiso 1 1 calc R U . . .
H28B H 0.739770 0.080874 0.403350 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5484(3) 0.08954(16) 0.43724(14) 0.0245(5) Uani 1 1 d . . . . .
H29A H 0.473837 0.064021 0.428276 0.029 Uiso 1 1 calc R U . . .
H29B H 0.549542 0.073089 0.490147 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5390(3) 0.17919(17) 0.42050(15) 0.0267(6) Uani 1 1 d . . . . .
H30A H 0.460036 0.194855 0.450319 0.032 Uiso 1 1 calc R U . . .
H30B H 0.608808 0.205072 0.434158 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5431(3) 0.20651(17) 0.33872(15) 0.0250(5) Uani 1 1 d . . . . .
H31A H 0.539864 0.264985 0.328187 0.030 Uiso 1 1 calc R U . . .
H31B H 0.469629 0.183844 0.325999 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6624(3) 0.18039(15) 0.29112(14) 0.0216(5) Uani 1 1 d . . . . .
H32A H 0.735715 0.205869 0.301541 0.026 Uiso 1 1 calc R U . . .
H32B H 0.662573 0.197874 0.238150 0.026 Uiso 1 1 calc R U . . .
C33 C 0.7546(2) 0.05356(14) 0.15937(13) 0.0188(5) Uani 1 1 d . . . . .
H33 H 0.725642 0.107983 0.144504 0.023 Uiso 1 1 calc R U . . .
C34 C 0.8637(3) 0.03779(15) 0.09788(14) 0.0222(5) Uani 1 1 d . . . . .
H34A H 0.933061 0.076583 0.092572 0.027 Uiso 1 1 calc R U . . .
H34B H 0.893854 -0.015943 0.111406 0.027 Uiso 1 1 calc R U . . .
C35 C 0.8236(3) 0.04440(17) 0.02413(15) 0.0271(6) Uani 1 1 d . . . . .
H35A H 0.799091 0.099239 0.008835 0.033 Uiso 1 1 calc R U . . .
H35B H 0.894637 0.032705 -0.014441 0.033 Uiso 1 1 calc R U . . .
C36 C 0.7143(3) -0.01327(18) 0.03088(16) 0.0310(6) Uani 1 1 d . . . . .
H36A H 0.741989 -0.068322 0.040111 0.037 Uiso 1 1 calc R U . . .
H36B H 0.686203 -0.005184 -0.016270 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6055(3) -0.00148(18) 0.09376(16) 0.0300(6) Uani 1 1 d . . . . .
H37A H 0.539585 -0.042805 0.099594 0.036 Uiso 1 1 calc R U . . .
H37B H 0.570006 0.050777 0.080997 0.036 Uiso 1 1 calc R U . . .
C38 C 0.6465(3) -0.00580(17) 0.16716(15) 0.0257(5) Uani 1 1 d . . . . .
H38A H 0.575286 0.005722 0.205691 0.031 Uiso 1 1 calc R U . . .
H38B H 0.672660 -0.060079 0.183070 0.031 Uiso 1 1 calc R U . . .
C39 C 0.5205(2) 0.55622(14) 0.26194(13) 0.0166(5) Uani 1 1 d . . . . .
C40 C 0.6148(2) 0.51515(14) 0.29807(13) 0.0169(5) Uani 1 1 d . . . . .
C41 C 0.6412(2) 0.43510(15) 0.29470(14) 0.0201(5) Uani 1 1 d . . . . .
H41 H 0.600889 0.407982 0.265766 0.024 Uiso 1 1 calc R U . . .
C42 C 0.7243(2) 0.39458(15) 0.33228(14) 0.0216(5) Uani 1 1 d . . . . .
H42 H 0.738342 0.340384 0.329517 0.026 Uiso 1 1 calc R U . . .
C43 C 0.7867(2) 0.43294(16) 0.37385(14) 0.0232(5) Uani 1 1 d . . . . .
C44 C 0.7655(2) 0.51271(16) 0.37678(14) 0.0219(5) Uani 1 1 d . . . . .
H44 H 0.808469 0.539764 0.404508 0.026 Uiso 1 1 calc R U . . .
C45 C 0.6820(2) 0.55285(15) 0.33949(13) 0.0201(5) Uani 1 1 d . . . . .
H45 H 0.669601 0.607278 0.341890 0.024 Uiso 1 1 calc R U . . .
C46 C 0.8793(3) 0.39134(18) 0.41238(16) 0.0286(6) Uani 1 1 d . . . . .
C47 C 0.4154(2) 0.46116(14) 0.16816(13) 0.0181(5) Uani 1 1 d . . . . .
C48 C 0.3160(3) 0.43209(15) 0.14296(14) 0.0208(5) Uani 1 1 d . . . . .
H48 H 0.232758 0.434209 0.170068 0.025 Uiso 1 1 calc R U . . .
C49 C 0.3396(3) 0.40039(16) 0.07858(15) 0.0257(5) Uani 1 1 d . . . . .
H49 H 0.272300 0.381530 0.061244 0.031 Uiso 1 1 calc R U . . .
C50 C 0.4611(3) 0.39597(16) 0.03919(15) 0.0259(6) Uani 1 1 d . . . . .
H50 H 0.476405 0.374475 -0.005100 0.031 Uiso 1 1 calc R U . . .
C51 C 0.5597(3) 0.42267(15) 0.06412(14) 0.0238(5) Uani 1 1 d . . . . .
H51 H 0.642821 0.418243 0.037785 0.029 Uiso 1 1 calc R U . . .
C52 C 0.5370(2) 0.45634(15) 0.12838(14) 0.0206(5) Uani 1 1 d . . . . .
H52 H 0.604708 0.475946 0.144879 0.025 Uiso 1 1 calc R U . . .
C53 C 0.2491(2) 0.55406(14) 0.26256(14) 0.0182(5) Uani 1 1 d . . . . .
C54 C 0.1880(3) 0.56631(15) 0.33336(14) 0.0216(5) Uani 1 1 d . . . . .
H54 H 0.222847 0.547327 0.374707 0.026 Uiso 1 1 calc R U . . .
C55 C 0.0777(3) 0.60573(16) 0.34336(15) 0.0246(5) Uani 1 1 d . . . . .
H55 H 0.037822 0.614382 0.391356 0.030 Uiso 1 1 calc R U . . .
C56 C 0.0248(3) 0.63273(16) 0.28353(16) 0.0270(6) Uani 1 1 d . . . . .
H56 H -0.051264 0.659543 0.290409 0.032 Uiso 1 1 calc R U . . .
C57 C 0.0842(3) 0.62020(16) 0.21364(16) 0.0257(5) Uani 1 1 d . . . . .
H57 H 0.047937 0.638202 0.172667 0.031 Uiso 1 1 calc R U . . .
C58 C 0.1958(3) 0.58176(14) 0.20281(14) 0.0213(5) Uani 1 1 d . . . . .
H58 H 0.235969 0.574270 0.154504 0.026 Uiso 1 1 calc R U . . .
C59 C 0.3532(2) 0.41803(14) 0.32958(13) 0.0186(5) Uani 1 1 d . . . . .
C60 C 0.2938(2) 0.34982(15) 0.31995(14) 0.0215(5) Uani 1 1 d . . . . .
H60 H 0.285166 0.343740 0.272030 0.026 Uiso 1 1 calc R U . . .
C61 C 0.2471(3) 0.29065(16) 0.38071(15) 0.0253(5) Uani 1 1 d . . . . .
H61 H 0.206439 0.244367 0.374171 0.030 Uiso 1 1 calc R U . . .
C62 C 0.2600(3) 0.29931(16) 0.45074(15) 0.0271(6) Uani 1 1 d . . . . .
H62 H 0.226883 0.259412 0.492215 0.033 Uiso 1 1 calc R U . . .
C63 C 0.3213(3) 0.36638(17) 0.46011(15) 0.0276(6) Uani 1 1 d . . . . .
H63 H 0.331671 0.371603 0.507907 0.033 Uiso 1 1 calc R U . . .
C64 C 0.3675(3) 0.42573(16) 0.40015(14) 0.0226(5) Uani 1 1 d . . . . .
H64 H 0.408801 0.471604 0.406984 0.027 Uiso 1 1 calc R U . . .
C65 C 0.5112(2) 0.72024(14) 0.29933(14) 0.0193(5) Uani 1 1 d . . . . .
H65 H 0.593833 0.730039 0.310774 0.023 Uiso 1 1 calc R U . . .
C66 C 0.4241(3) 0.67924(17) 0.37102(14) 0.0250(5) Uani 1 1 d . . . . .
H66A H 0.456264 0.626977 0.387863 0.030 Uiso 1 1 calc R U . . .
H66B H 0.340301 0.670512 0.361973 0.030 Uiso 1 1 calc R U . . .
C67 C 0.4150(3) 0.73068(18) 0.43109(15) 0.0296(6) Uani 1 1 d . . . . .
H67A H 0.359250 0.703616 0.477445 0.036 Uiso 1 1 calc R U . . .
H67B H 0.498469 0.738080 0.441090 0.036 Uiso 1 1 calc R U . . .
C68 C 0.3644(3) 0.81134(19) 0.40627(16) 0.0316(6) Uani 1 1 d . . . . .
H68A H 0.278314 0.804083 0.400122 0.038 Uiso 1 1 calc R U . . .
H68B H 0.361747 0.844464 0.444783 0.038 Uiso 1 1 calc R U . . .
C69 C 0.4454(3) 0.85338(17) 0.33360(16) 0.0277(6) Uani 1 1 d . . . . .
H69A H 0.528531 0.866582 0.341355 0.033 Uiso 1 1 calc R U . . .
H69B H 0.407258 0.903548 0.316852 0.033 Uiso 1 1 calc R U . . .
C70 C 0.4602(3) 0.80133(15) 0.27355(15) 0.0222(5) Uani 1 1 d . . . . .
H70A H 0.517852 0.828683 0.228050 0.027 Uiso 1 1 calc R U . . .
H70B H 0.378444 0.793375 0.261568 0.027 Uiso 1 1 calc R U . . .
C71 C 0.7031(2) 0.68147(14) 0.17668(13) 0.0170(5) Uani 1 1 d . . . . .
H71 H 0.755503 0.652372 0.208937 0.020 Uiso 1 1 calc R U . . .
C72 C 0.7338(2) 0.65198(15) 0.10240(14) 0.0199(5) Uani 1 1 d . . . . .
H72A H 0.682181 0.679439 0.069560 0.024 Uiso 1 1 calc R U . . .
H72B H 0.712858 0.594481 0.110830 0.024 Uiso 1 1 calc R U . . .
C73 C 0.8723(2) 0.66707(15) 0.06427(14) 0.0215(5) Uani 1 1 d . . . . .
H73A H 0.923209 0.633709 0.093910 0.026 Uiso 1 1 calc R U . . .
H73B H 0.887012 0.651302 0.014969 0.026 Uiso 1 1 calc R U . . .
C74 C 0.9138(2) 0.75411(15) 0.05515(14) 0.0215(5) Uani 1 1 d . . . . .
H74A H 1.005235 0.759852 0.036312 0.026 Uiso 1 1 calc R U . . .
H74B H 0.874224 0.786544 0.018304 0.026 Uiso 1 1 calc R U . . .
C75 C 0.8787(2) 0.78447(15) 0.12836(15) 0.0214(5) Uani 1 1 d . . . . .
H75A H 0.899894 0.841954 0.119610 0.026 Uiso 1 1 calc R U . . .
H75B H 0.928017 0.757380 0.162765 0.026 Uiso 1 1 calc R U . . .
C76 C 0.7397(2) 0.77019(14) 0.16410(14) 0.0185(5) Uani 1 1 d . . . . .
H76A H 0.690058 0.800550 0.131611 0.022 Uiso 1 1 calc R U . . .
H76B H 0.721065 0.789134 0.212020 0.022 Uiso 1 1 calc R U . . .


_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
Au1 P2 2.2531(6) . ?
Au1 Cl1 2.3115(6) . ?
Au2 P4 2.2556(6) . ?
Au2 Cl2 2.3215(6) . ?
P1 C1 1.724(3) . ?
P1 C9 1.814(3) . ?
P1 C21 1.822(3) . ?
P1 C15 1.829(3) . ?
P2 C1 1.778(3) . ?
P2 C27 1.857(3) . ?
P2 C33 1.857(2) . ?
P3 C39 1.730(2) . ?
P3 C53 1.822(3) . ?
P3 C47 1.822(3) . ?
P3 C59 1.824(2) . ?
P4 C39 1.781(2) . ?
P4 C71 1.860(3) . ?
P4 C65 1.865(3) . ?
F1 C8 1.340(3) . ?
F2 C8 1.334(3) . ?
F3 C8 1.338(3) . ?
F4 C46 1.328(4) . ?
F5 C46 1.345(4) . ?
F6 C46 1.334(4) . ?
C1 C2 1.494(3) . ?
C2 C7 1.405(4) . ?
C2 C3 1.410(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.387(4) . ?
C5 C8 1.493(4) . ?
C6 C7 1.384(4) . ?
C9 C14 1.393(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.377(4) . ?
C11 C12 1.390(4) . ?
C12 C13 1.377(4) . ?
C13 C14 1.394(4) . ?
C15 C20 1.393(4) . ?
C15 C16 1.405(4) . ?
C16 C17 1.387(4) . ?
C17 C18 1.392(5) . ?
C18 C19 1.382(5) . ?
C19 C20 1.399(4) . ?
C21 C26 1.389(4) . ?
C21 C22 1.399(3) . ?
C22 C23 1.383(4) . ?
C23 C24 1.383(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.396(4) . ?
C27 C32 1.533(3) . ?
C27 C28 1.539(3) . ?
C28 C29 1.526(4) . ?
C29 C30 1.523(4) . ?
C30 C31 1.521(4) . ?
C31 C32 1.533(4) . ?
C33 C38 1.532(4) . ?
C33 C34 1.534(4) . ?
C34 C35 1.532(4) . ?
C35 C36 1.527(4) . ?
C36 C37 1.529(5) . ?
C37 C38 1.535(4) . ?
C39 C40 1.476(3) . ?
C40 C41 1.412(3) . ?
C40 C45 1.413(4) . ?
C41 C42 1.390(4) . ?
C42 C43 1.389(4) . ?
C43 C44 1.395(4) . ?
C43 C46 1.490(4) . ?
C44 C45 1.389(4) . ?
C47 C52 1.394(4) . ?
C47 C48 1.407(4) . ?
C48 C49 1.385(4) . ?
C49 C50 1.389(4) . ?
C50 C51 1.381(4) . ?
C51 C52 1.402(4) . ?
C53 C58 1.393(4) . ?
C53 C54 1.405(4) . ?
C54 C55 1.382(4) . ?
C55 C56 1.389(4) . ?
C56 C57 1.387(4) . ?
C57 C58 1.386(4) . ?
C59 C60 1.397(4) . ?
C59 C64 1.399(4) . ?
C60 C61 1.395(4) . ?
C61 C62 1.388(4) . ?
C62 C63 1.390(4) . ?
C63 C64 1.386(4) . ?
C65 C66 1.531(4) . ?
C65 C70 1.540(4) . ?
C66 C67 1.535(4) . ?
C67 C68 1.527(4) . ?
C68 C69 1.521(4) . ?
C69 C70 1.537(4) . ?
C71 C72 1.536(3) . ?
C71 C76 1.538(3) . ?
C72 C73 1.538(4) . ?
C73 C74 1.531(4) . ?
C74 C75 1.527(4) . ?
C75 C76 1.533(4) . ?

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
P2 Au1 Cl1 172.67(2) . . ?
P4 Au2 Cl2 177.51(2) . . ?
C1 P1 C9 114.42(12) . . ?
C1 P1 C21 108.47(12) . . ?
C9 P1 C21 104.77(11) . . ?
C1 P1 C15 117.41(12) . . ?
C9 P1 C15 104.86(12) . . ?
C21 P1 C15 105.90(12) . . ?
C1 P2 C27 110.78(11) . . ?
C1 P2 C33 110.37(11) . . ?
C27 P2 C33 102.88(12) . . ?
C1 P2 Au1 117.56(8) . . ?
C27 P2 Au1 106.37(8) . . ?
C33 P2 Au1 107.79(8) . . ?
C39 P3 C53 114.43(11) . . ?
C39 P3 C47 115.14(12) . . ?
C53 P3 C47 107.09(12) . . ?
C39 P3 C59 110.84(12) . . ?
C53 P3 C59 101.43(11) . . ?
C47 P3 C59 106.76(11) . . ?
C39 P4 C71 107.61(11) . . ?
C39 P4 C65 111.22(11) . . ?
C71 P4 C65 104.06(11) . . ?
C39 P4 Au2 113.77(8) . . ?
C71 P4 Au2 107.88(8) . . ?
C65 P4 Au2 111.70(8) . . ?
C2 C1 P1 116.53(18) . . ?
C2 C1 P2 122.25(18) . . ?
P1 C1 P2 121.02(14) . . ?
C7 C2 C3 116.2(2) . . ?
C7 C2 C1 122.2(2) . . ?
C3 C2 C1 121.7(2) . . ?
C4 C3 C2 121.9(2) . . ?
C3 C4 C5 120.0(2) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 C8 121.0(2) . . ?
C4 C5 C8 119.5(2) . . ?
C7 C6 C5 120.0(2) . . ?
C6 C7 C2 122.3(2) . . ?
F2 C8 F3 106.4(2) . . ?
F2 C8 F1 106.6(2) . . ?
F3 C8 F1 105.4(2) . . ?
F2 C8 C5 113.0(2) . . ?
F3 C8 C5 112.5(2) . . ?
F1 C8 C5 112.4(2) . . ?
C14 C9 C10 119.1(2) . . ?
C14 C9 P1 122.3(2) . . ?
C10 C9 P1 118.54(19) . . ?
C11 C10 C9 120.4(2) . . ?
C10 C11 C12 120.1(3) . . ?
C13 C12 C11 120.1(3) . . ?
C12 C13 C14 120.4(2) . . ?
C9 C14 C13 119.9(2) . . ?
C20 C15 C16 119.3(2) . . ?
C20 C15 P1 118.9(2) . . ?
C16 C15 P1 121.7(2) . . ?
C17 C16 C15 120.0(3) . . ?
C16 C17 C18 120.3(3) . . ?
C19 C18 C17 120.2(3) . . ?
C18 C19 C20 120.0(3) . . ?
C15 C20 C19 120.2(3) . . ?
C26 C21 C22 119.1(2) . . ?
C26 C21 P1 122.36(19) . . ?
C22 C21 P1 118.3(2) . . ?
C23 C22 C21 120.2(3) . . ?
C24 C23 C22 120.7(2) . . ?
C23 C24 C25 119.4(3) . . ?
C24 C25 C26 120.3(3) . . ?
C21 C26 C25 120.1(2) . . ?
C32 C27 C28 110.4(2) . . ?
C32 C27 P2 114.93(17) . . ?
C28 C27 P2 112.43(18) . . ?
C29 C28 C27 111.1(2) . . ?
C30 C29 C28 112.3(2) . . ?
C31 C30 C29 110.2(2) . . ?
C30 C31 C32 110.7(2) . . ?
C31 C32 C27 111.0(2) . . ?
C38 C33 C34 109.6(2) . . ?
C38 C33 P2 112.46(17) . . ?
C34 C33 P2 110.41(18) . . ?
C35 C34 C33 110.8(2) . . ?
C36 C35 C34 110.9(2) . . ?
C35 C36 C37 111.4(2) . . ?
C36 C37 C38 111.7(3) . . ?
C33 C38 C37 111.1(2) . . ?
C40 C39 P3 118.80(17) . . ?
C40 C39 P4 121.53(18) . . ?
P3 C39 P4 119.63(14) . . ?
C41 C40 C45 115.9(2) . . ?
C41 C40 C39 121.9(2) . . ?
C45 C40 C39 122.2(2) . . ?
C42 C41 C40 122.3(2) . . ?
C43 C42 C41 120.3(2) . . ?
C42 C43 C44 119.0(2) . . ?
C42 C43 C46 121.1(3) . . ?
C44 C43 C46 119.9(3) . . ?
C45 C44 C43 120.5(2) . . ?
C44 C45 C40 122.0(2) . . ?
F4 C46 F6 107.0(3) . . ?
F4 C46 F5 106.1(2) . . ?
F6 C46 F5 105.0(2) . . ?
F4 C46 C43 112.8(2) . . ?
F6 C46 C43 112.7(2) . . ?
F5 C46 C43 112.7(2) . . ?
C52 C47 C48 119.3(2) . . ?
C52 C47 P3 117.54(19) . . ?
C48 C47 P3 123.1(2) . . ?
C49 C48 C47 119.9(2) . . ?
C48 C49 C50 120.4(3) . . ?
C51 C50 C49 120.3(2) . . ?
C50 C51 C52 119.8(3) . . ?
C47 C52 C51 120.2(2) . . ?
C58 C53 C54 118.8(2) . . ?
C58 C53 P3 122.9(2) . . ?
C54 C53 P3 118.32(19) . . ?
C55 C54 C53 120.6(2) . . ?
C54 C55 C56 120.3(3) . . ?
C57 C56 C55 119.4(3) . . ?
C58 C57 C56 120.9(3) . . ?
C57 C58 C53 120.2(2) . . ?
C60 C59 C64 119.6(2) . . ?
C60 C59 P3 120.11(19) . . ?
C64 C59 P3 119.88(19) . . ?
C61 C60 C59 120.0(2) . . ?
C62 C61 C60 120.1(3) . . ?
C61 C62 C63 120.0(2) . . ?
C64 C63 C62 120.4(3) . . ?
C63 C64 C59 120.0(3) . . ?
C66 C65 C70 109.3(2) . . ?
C66 C65 P4 113.33(17) . . ?
C70 C65 P4 111.07(17) . . ?
C65 C66 C67 109.9(2) . . ?
C68 C67 C66 110.4(2) . . ?
C69 C68 C67 111.0(2) . . ?
C68 C69 C70 111.3(2) . . ?
C69 C70 C65 111.2(2) . . ?
C72 C71 C76 109.43(19) . . ?
C72 C71 P4 111.50(17) . . ?
C76 C71 P4 112.67(17) . . ?
C71 C72 C73 111.6(2) . . ?
C74 C73 C72 112.2(2) . . ?
C75 C74 C73 111.4(2) . . ?
C74 C75 C76 111.9(2) . . ?
C75 C76 C71 110.5(2) . . ?

_refine_diff_density_max         1.034
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_CS046
_database_code_depnum_ccdc_archive 'CCDC 1983142'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 O P2'
_chemical_formula_weight         578.67

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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   11.39560(15)
_cell_length_b                   15.6766(2)
_cell_length_c                   18.1208(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3237.16(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23753
_cell_measurement_theta_min      3.0880
_cell_measurement_theta_max      77.0750

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    1.422
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            26453
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.798
_diffrn_reflns_theta_max         74.987
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6357
_reflns_number_gt                6140
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2019 (Sheldrick, 2019)'
_computing_publication_material  ?
_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)+(0.0604P)²+0.9613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6357
_refine_ls_number_parameters     481
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.014
_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
P1 P 0.74985(5) 0.32502(4) 0.51206(4) 0.02074(14) Uani 1 1 d . . . . .
P2 P 0.62678(6) 0.16259(4) 0.53751(5) 0.02882(17) Uani 1 1 d . U . . .
O1 O 0.28254(18) 0.39057(14) 0.29087(12) 0.0308(4) Uani 1 1 d . . . . .
C1 C 0.6272(2) 0.26512(17) 0.49235(16) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.5411(2) 0.29986(17) 0.43925(16) 0.0230(5) Uani 1 1 d . . . . .
C3 C 0.5456(2) 0.38305(18) 0.41045(16) 0.0262(5) Uani 1 1 d . . . . .
H3 H 0.6086 0.4190 0.4250 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4621(2) 0.41550(18) 0.36151(15) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.4691 0.4722 0.3435 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3688(2) 0.36491(18) 0.33920(16) 0.0245(5) Uani 1 1 d . . . . .
C6 C 0.3620(3) 0.28239(19) 0.36624(19) 0.0320(6) Uani 1 1 d . . . . .
H6 H 0.2988 0.2468 0.3514 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4454(2) 0.25081(18) 0.41444(19) 0.0300(6) Uani 1 1 d . . . . .
H7 H 0.4379 0.1938 0.4315 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2662(3) 0.4797(2) 0.28245(18) 0.0348(7) Uani 1 1 d . . . . .
H8A H 0.3350 0.5044 0.2581 0.052 Uiso 1 1 calc R U . . .
H8B H 0.2560 0.5060 0.3311 0.052 Uiso 1 1 calc R U . . .
H8C H 0.1963 0.4902 0.2523 0.052 Uiso 1 1 calc R U . . .
C9 C 0.8521(2) 0.33509(17) 0.43465(16) 0.0241(5) Uani 1 1 d . . . . .
C10 C 0.9674(2) 0.36321(19) 0.44504(16) 0.0284(6) Uani 1 1 d . . . . .
H10 H 0.9912 0.3839 0.4920 0.034 Uiso 1 1 calc R U . . .
C11 C 1.0470(2) 0.3610(2) 0.38741(17) 0.0312(6) Uani 1 1 d . . . . .
H11 H 1.1254 0.3795 0.3951 0.037 Uiso 1 1 calc R U . . .
C12 C 1.0125(3) 0.3319(2) 0.31828(18) 0.0334(6) Uani 1 1 d . . . . .
H12 H 1.0669 0.3309 0.2786 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8975(3) 0.3042(2) 0.30770(18) 0.0348(6) Uani 1 1 d . . . . .
H13 H 0.8735 0.2844 0.2605 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8184(3) 0.3055(2) 0.36530(17) 0.0301(6) Uani 1 1 d . . . . .
H14 H 0.7404 0.2860 0.3576 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7147(2) 0.43312(16) 0.54323(16) 0.0234(5) Uani 1 1 d . . . . .
C16 C 0.6142(2) 0.44221(18) 0.58705(16) 0.0271(5) Uani 1 1 d . . . . .
H16 H 0.5670 0.3938 0.5978 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5835(3) 0.5213(2) 0.61463(17) 0.0323(6) Uani 1 1 d . . . . .
H17 H 0.5156 0.5269 0.6446 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6511(3) 0.59237(19) 0.59885(19) 0.0356(7) Uani 1 1 d . . . . .
H18 H 0.6307 0.6464 0.6188 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7493(3) 0.58409(19) 0.5536(2) 0.0368(7) Uani 1 1 d . . . . .
H19 H 0.7943 0.6331 0.5413 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7819(3) 0.50468(17) 0.52624(16) 0.0286(6) Uani 1 1 d . . . . .
H20 H 0.8498 0.4993 0.4961 0.034 Uiso 1 1 calc R U . . .
C21 C 0.8404(2) 0.28097(16) 0.58506(15) 0.0230(5) Uani 1 1 d . . . . .
C22 C 0.8365(2) 0.31399(18) 0.65627(16) 0.0252(5) Uani 1 1 d . . . . .
H22 H 0.7853 0.3601 0.6673 0.030 Uiso 1 1 calc R U . . .
C23 C 0.9071(3) 0.2799(2) 0.71150(16) 0.0300(6) Uani 1 1 d . . . . .
H23 H 0.9043 0.3030 0.7599 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9818(3) 0.21226(19) 0.69610(18) 0.0313(6) Uani 1 1 d . . . . .
H24 H 1.0289 0.1882 0.7340 0.038 Uiso 1 1 calc R U . . .
C25 C 0.9870(3) 0.17985(18) 0.62452(18) 0.0312(6) Uani 1 1 d . . . . .
H25 H 1.0388 0.1341 0.6135 0.037 Uiso 1 1 calc R U . . .
C26 C 0.9175(2) 0.21366(18) 0.56964(17) 0.0278(6) Uani 1 1 d . . . . .
H26 H 0.9220 0.1912 0.5210 0.033 Uiso 1 1 calc R U . . .
C27A C 0.4867(15) 0.1412(8) 0.5795(8) 0.035(4) Uani 0.559(5) 1 d D . P A 1
H27A H 0.4319 0.1186 0.5410 0.042 Uiso 0.559(5) 1 calc R U P A 1
C28A C 0.4960(7) 0.0759(4) 0.6423(4) 0.0413(15) Uani 0.559(5) 1 d D . P A 1
H28A H 0.5290 0.0220 0.6227 0.050 Uiso 0.559(5) 1 calc R U P A 1
H28B H 0.5505 0.0978 0.6804 0.050 Uiso 0.559(5) 1 calc R U P A 1
C29A C 0.3769(8) 0.0579(5) 0.6775(5) 0.056(2) Uani 0.559(5) 1 d D . P A 1
H29A H 0.3246 0.0309 0.6407 0.067 Uiso 0.559(5) 1 calc R U P A 1
H29B H 0.3870 0.0176 0.7191 0.067 Uiso 0.559(5) 1 calc R U P A 1
C30A C 0.3214(17) 0.1394(11) 0.7054(10) 0.060(5) Uani 0.559(5) 1 d D . P A 1
H30A H 0.3662 0.1604 0.7486 0.072 Uiso 0.559(5) 1 calc R U P A 1
H30B H 0.2403 0.1272 0.7219 0.072 Uiso 0.559(5) 1 calc R U P A 1
C31A C 0.3183(16) 0.2084(13) 0.6469(13) 0.054(6) Uani 0.559(5) 1 d D . P A 1
H31A H 0.2909 0.2622 0.6698 0.065 Uiso 0.559(5) 1 calc R U P A 1
H31B H 0.2606 0.1922 0.6086 0.065 Uiso 0.559(5) 1 calc R U P A 1
C32A C 0.4370(14) 0.2243(10) 0.6101(10) 0.033(4) Uani 0.559(5) 1 d D . P A 1
H32A H 0.4275 0.2661 0.5696 0.040 Uiso 0.559(5) 1 calc R U P A 1
H32B H 0.4923 0.2486 0.6466 0.040 Uiso 0.559(5) 1 calc R U P A 1
C27B C 0.4659(18) 0.1533(10) 0.5732(9) 0.023(3) Uani 0.441(5) 1 d D . P A 2
H27B H 0.4117 0.1570 0.5299 0.028 Uiso 0.441(5) 1 calc R U P A 2
C28B C 0.4339(19) 0.2235(10) 0.6275(13) 0.029(4) Uani 0.441(5) 1 d D . P A 2
H28C H 0.4393 0.2794 0.6023 0.035 Uiso 0.441(5) 1 calc R U P A 2
H28D H 0.4915 0.2235 0.6685 0.035 Uiso 0.441(5) 1 calc R U P A 2
C29B C 0.3098(15) 0.2131(10) 0.6597(14) 0.029(3) Uani 0.441(5) 1 d D . P A 2
H29C H 0.2934 0.2595 0.6952 0.035 Uiso 0.441(5) 1 calc R U P A 2
H29D H 0.2509 0.2161 0.6196 0.035 Uiso 0.441(5) 1 calc R U P A 2
C30B C 0.3021(17) 0.1264(10) 0.6986(10) 0.043(4) Uani 0.441(5) 1 d D . P A 2
H30C H 0.2223 0.1182 0.7190 0.052 Uiso 0.441(5) 1 calc R U P A 2
H30D H 0.3588 0.1245 0.7400 0.052 Uiso 0.441(5) 1 calc R U P A 2
C31B C 0.3299(9) 0.0552(6) 0.6433(7) 0.048(2) Uani 0.441(5) 1 d D . P A 2
H31C H 0.3258 -0.0006 0.6687 0.058 Uiso 0.441(5) 1 calc R U P A 2
H31D H 0.2700 0.0554 0.6037 0.058 Uiso 0.441(5) 1 calc R U P A 2
C32B C 0.4516(8) 0.0658(5) 0.6088(6) 0.0407(19) Uani 0.441(5) 1 d D . P A 2
H32C H 0.5122 0.0584 0.6474 0.049 Uiso 0.441(5) 1 calc R U P A 2
H32D H 0.4636 0.0211 0.5710 0.049 Uiso 0.441(5) 1 calc R U P A 2
C33A C 0.6318(12) 0.0835(7) 0.4568(7) 0.0371(19) Uani 0.559(5) 1 d D U P A 1
H33A H 0.5840 0.1065 0.4150 0.045 Uiso 0.559(5) 1 calc R U P A 1
C34A C 0.5883(7) -0.0056(4) 0.4763(4) 0.0469(14) Uani 0.559(5) 1 d D U P A 1
H34A H 0.6318 -0.0267 0.5199 0.056 Uiso 0.559(5) 1 calc R U P A 1
H34B H 0.5041 -0.0027 0.4895 0.056 Uiso 0.559(5) 1 calc R U P A 1
C35A C 0.6042(8) -0.0672(5) 0.4135(5) 0.0597(17) Uani 0.559(5) 1 d D U P A 1
H35A H 0.5569 -0.0485 0.3706 0.072 Uiso 0.559(5) 1 calc R U P A 1
H35B H 0.5768 -0.1246 0.4284 0.072 Uiso 0.559(5) 1 calc R U P A 1
C36A C 0.7336(8) -0.0711(5) 0.3920(6) 0.0555(18) Uani 0.559(5) 1 d D U P A 1
H36A H 0.7796 -0.0931 0.4342 0.067 Uiso 0.559(5) 1 calc R U P A 1
H36B H 0.7433 -0.1115 0.3504 0.067 Uiso 0.559(5) 1 calc R U P A 1
C37A C 0.7814(7) 0.0157(5) 0.3694(4) 0.0525(15) Uani 0.559(5) 1 d D U P A 1
H37A H 0.7403 0.0361 0.3247 0.063 Uiso 0.559(5) 1 calc R U P A 1
H37B H 0.8662 0.0111 0.3580 0.063 Uiso 0.559(5) 1 calc R U P A 1
C38A C 0.7627(5) 0.0791(4) 0.4331(4) 0.0440(14) Uani 0.559(5) 1 d D U P A 1
H38A H 0.7891 0.1364 0.4174 0.053 Uiso 0.559(5) 1 calc R U P A 1
H38B H 0.8111 0.0615 0.4758 0.053 Uiso 0.559(5) 1 calc R U P A 1
C33B C 0.6285(13) 0.0799(9) 0.4677(8) 0.0294(18) Uani 0.441(5) 1 d D U P A 2
H33B H 0.5456 0.0657 0.4543 0.035 Uiso 0.441(5) 1 calc R U P A 2
C34B C 0.6858(7) 0.0001(4) 0.5022(4) 0.0388(15) Uani 0.441(5) 1 d D U P A 2
H34C H 0.7649 0.0153 0.5206 0.047 Uiso 0.441(5) 1 calc R U P A 2
H34D H 0.6383 -0.0187 0.5450 0.047 Uiso 0.441(5) 1 calc R U P A 2
C35B C 0.6965(8) -0.0728(5) 0.4483(5) 0.0459(16) Uani 0.441(5) 1 d D U P A 2
H35C H 0.6173 -0.0912 0.4325 0.055 Uiso 0.441(5) 1 calc R U P A 2
H35D H 0.7356 -0.1217 0.4725 0.055 Uiso 0.441(5) 1 calc R U P A 2
C36B C 0.7688(10) -0.0446(7) 0.3799(6) 0.0449(19) Uani 0.441(5) 1 d D U P A 2
H36C H 0.8492 -0.0286 0.3953 0.054 Uiso 0.441(5) 1 calc R U P A 2
H36D H 0.7745 -0.0924 0.3444 0.054 Uiso 0.441(5) 1 calc R U P A 2
C37B C 0.7092(9) 0.0313(5) 0.3434(5) 0.0455(18) Uani 0.441(5) 1 d D U P A 2
H37C H 0.6315 0.0136 0.3243 0.055 Uiso 0.441(5) 1 calc R U P A 2
H37D H 0.7571 0.0507 0.3010 0.055 Uiso 0.441(5) 1 calc R U P A 2
C38B C 0.6935(7) 0.1051(4) 0.3979(4) 0.0359(14) Uani 0.441(5) 1 d D U P A 2
H38C H 0.7718 0.1274 0.4116 0.043 Uiso 0.441(5) 1 calc R U P A 2
H38D H 0.6499 0.1516 0.3733 0.043 Uiso 0.441(5) 1 calc R U P A 2


_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
P1 C1 1.721(3) . ?
P1 C21 1.814(3) . ?
P1 C9 1.830(3) . ?
P1 C15 1.831(3) . ?
P2 C27A 1.800(16) . ?
P2 C1 1.804(3) . ?
P2 C33B 1.812(15) . ?
P2 C33A 1.918(13) . ?
P2 C27B 1.949(17) . ?
O1 C5 1.377(3) . ?
O1 C8 1.417(4) . ?
C1 C2 1.478(4) . ?
C2 C3 1.406(4) . ?
C2 C7 1.408(4) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.393(4) . ?
C9 C10 1.399(4) . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.393(4) . ?
C15 C16 1.400(4) . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 C26 1.402(4) . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27A C32A 1.525(14) . ?
C27A C28A 1.535(13) . ?
C27A H27A 1.0000 . ?
C28A C29A 1.526(10) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C30A 1.514(14) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.514(15) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.529(14) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C27B C28B 1.521(15) . ?
C27B C32B 1.524(14) . ?
C27B H27B 1.0000 . ?
C28B C29B 1.539(16) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.534(14) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.534(16) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.530(10) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33A C34A 1.523(12) . ?
C33A C38A 1.554(13) . ?
C33A H33A 1.0000 . ?
C34A C35A 1.504(9) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.526(11) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.522(11) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.537(8) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C33B C38B 1.517(13) . ?
C33B C34B 1.543(14) . ?
C33B H33B 1.0000 . ?
C34B C35B 1.508(10) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.551(12) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.521(11) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.533(9) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C21 113.91(13) . . ?
C1 P1 C9 113.88(13) . . ?
C21 P1 C9 103.29(13) . . ?
C1 P1 C15 113.04(12) . . ?
C21 P1 C15 104.59(12) . . ?
C9 P1 C15 107.21(13) . . ?
C27A P2 C1 111.1(4) . . ?
C1 P2 C33B 108.7(4) . . ?
C27A P2 C33A 103.2(6) . . ?
C1 P2 C33A 103.3(4) . . ?
C1 P2 C27B 102.7(5) . . ?
C33B P2 C27B 100.9(7) . . ?
C5 O1 C8 116.8(2) . . ?
C2 C1 P1 118.2(2) . . ?
C2 C1 P2 128.46(19) . . ?
P1 C1 P2 113.22(15) . . ?
C3 C2 C7 114.6(2) . . ?
C3 C2 C1 124.0(2) . . ?
C7 C2 C1 121.4(2) . . ?
C4 C3 C2 123.3(2) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
O1 C5 C6 117.2(2) . . ?
O1 C5 C4 124.5(3) . . ?
C6 C5 C4 118.3(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 122.6(3) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 119.0(3) . . ?
C14 C9 P1 119.2(2) . . ?
C10 C9 P1 121.5(2) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.8 . . ?
C20 C15 C16 119.5(2) . . ?
C20 C15 P1 123.8(2) . . ?
C16 C15 P1 116.6(2) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 P1 121.1(2) . . ?
C26 C21 P1 119.9(2) . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32A C27A C28A 109.0(11) . . ?
C32A C27A P2 108.9(10) . . ?
C28A C27A P2 112.1(9) . . ?
C32A C27A H27A 108.9 . . ?
C28A C27A H27A 108.9 . . ?
P2 C27A H27A 108.9 . . ?
C29A C28A C27A 111.8(8) . . ?
C29A C28A H28A 109.3 . . ?
C27A C28A H28A 109.3 . . ?
C29A C28A H28B 109.3 . . ?
C27A C28A H28B 109.3 . . ?
H28A C28A H28B 107.9 . . ?
C30A C29A C28A 110.8(9) . . ?
C30A C29A H29A 109.5 . . ?
C28A C29A H29A 109.5 . . ?
C30A C29A H29B 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 108.1 . . ?
C29A C30A C31A 112.3(13) . . ?
C29A C30A H30A 109.1 . . ?
C31A C30A H30A 109.1 . . ?
C29A C30A H30B 109.1 . . ?
C31A C30A H30B 109.1 . . ?
H30A C30A H30B 107.9 . . ?
C30A C31A C32A 113.6(14) . . ?
C30A C31A H31A 108.8 . . ?
C32A C31A H31A 108.8 . . ?
C30A C31A H31B 108.8 . . ?
C32A C31A H31B 108.8 . . ?
H31A C31A H31B 107.7 . . ?
C27A C32A C31A 110.4(12) . . ?
C27A C32A H32A 109.6 . . ?
C31A C32A H32A 109.6 . . ?
C27A C32A H32B 109.6 . . ?
C31A C32A H32B 109.6 . . ?
H32A C32A H32B 108.1 . . ?
C28B C27B C32B 110.6(11) . . ?
C28B C27B P2 112.7(13) . . ?
C32B C27B P2 107.9(11) . . ?
C28B C27B H27B 108.5 . . ?
C32B C27B H27B 108.5 . . ?
P2 C27B H27B 108.5 . . ?
C27B C28B C29B 112.8(15) . . ?
C27B C28B H28C 109.0 . . ?
C29B C28B H28C 109.0 . . ?
C27B C28B H28D 109.0 . . ?
C29B C28B H28D 109.0 . . ?
H28C C28B H28D 107.8 . . ?
C30B C29B C28B 108.7(13) . . ?
C30B C29B H29C 109.9 . . ?
C28B C29B H29C 109.9 . . ?
C30B C29B H29D 109.9 . . ?
C28B C29B H29D 109.9 . . ?
H29C C29B H29D 108.3 . . ?
C29B C30B C31B 109.4(13) . . ?
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 . . ?
C32B C31B C30B 112.0(10) . . ?
C32B C31B H31C 109.2 . . ?
C30B C31B H31C 109.2 . . ?
C32B C31B H31D 109.2 . . ?
C30B C31B H31D 109.2 . . ?
H31C C31B H31D 107.9 . . ?
C27B C32B C31B 111.6(9) . . ?
C27B C32B H32C 109.3 . . ?
C31B C32B H32C 109.3 . . ?
C27B C32B H32D 109.3 . . ?
C31B C32B H32D 109.3 . . ?
H32C C32B H32D 108.0 . . ?
C34A C33A C38A 109.6(8) . . ?
C34A C33A P2 114.0(7) . . ?
C38A C33A P2 105.6(9) . . ?
C34A C33A H33A 109.2 . . ?
C38A C33A H33A 109.2 . . ?
P2 C33A H33A 109.2 . . ?
C35A C34A C33A 112.0(7) . . ?
C35A C34A H34A 109.2 . . ?
C33A C34A H34A 109.2 . . ?
C35A C34A H34B 109.2 . . ?
C33A C34A H34B 109.2 . . ?
H34A C34A H34B 107.9 . . ?
C34A C35A C36A 109.6(7) . . ?
C34A C35A H35A 109.8 . . ?
C36A C35A H35A 109.8 . . ?
C34A C35A H35B 109.8 . . ?
C36A C35A H35B 109.8 . . ?
H35A C35A H35B 108.2 . . ?
C37A C36A C35A 112.2(7) . . ?
C37A C36A H36A 109.2 . . ?
C35A C36A H36A 109.2 . . ?
C37A C36A H36B 109.2 . . ?
C35A C36A H36B 109.2 . . ?
H36A C36A H36B 107.9 . . ?
C36A C37A C38A 109.1(7) . . ?
C36A C37A H37A 109.9 . . ?
C38A C37A H37A 109.9 . . ?
C36A C37A H37B 109.9 . . ?
C38A C37A H37B 109.9 . . ?
H37A C37A H37B 108.3 . . ?
C37A C38A C33A 111.7(7) . . ?
C37A C38A H38A 109.3 . . ?
C33A C38A H38A 109.3 . . ?
C37A C38A H38B 109.3 . . ?
C33A C38A H38B 109.3 . . ?
H38A C38A H38B 107.9 . . ?
C38B C33B C34B 110.0(9) . . ?
C38B C33B P2 113.6(9) . . ?
C34B C33B P2 107.5(9) . . ?
C38B C33B H33B 108.5 . . ?
C34B C33B H33B 108.5 . . ?
P2 C33B H33B 108.5 . . ?
C35B C34B C33B 112.6(8) . . ?
C35B C34B H34C 109.1 . . ?
C33B C34B H34C 109.1 . . ?
C35B C34B H34D 109.1 . . ?
C33B C34B H34D 109.1 . . ?
H34C C34B H34D 107.8 . . ?
C34B C35B C36B 110.2(7) . . ?
C34B C35B H35C 109.6 . . ?
C36B C35B H35C 109.6 . . ?
C34B C35B H35D 109.6 . . ?
C36B C35B H35D 109.6 . . ?
H35C C35B H35D 108.1 . . ?
C37B C36B C35B 109.5(7) . . ?
C37B C36B H36C 109.8 . . ?
C35B C36B H36C 109.8 . . ?
C37B C36B H36D 109.8 . . ?
C35B C36B H36D 109.8 . . ?
H36C C36B H36D 108.2 . . ?
C36B C37B C38B 111.2(7) . . ?
C36B C37B H37C 109.4 . . ?
C38B C37B H37C 109.4 . . ?
C36B C37B H37D 109.4 . . ?
C38B C37B H37D 109.4 . . ?
H37C C37B H37D 108.0 . . ?
C33B C38B C37B 113.4(8) . . ?
C33B C38B H38C 108.9 . . ?
C37B C38B H38C 108.9 . . ?
C33B C38B H38D 108.9 . . ?
C37B C38B H38D 108.9 . . ?
H38C C38B H38D 107.7 . . ?

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
P1 C1 C2 C3 -8.0(4) . . . . ?

_refine_diff_density_max         0.623
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_CS029
_database_code_depnum_ccdc_archive 'CCDC 1983146'
loop_
_audit_author_name
_audit_author_address
'Viktoria Gessner'
;Ruhr Universitaet Bochum Anorganische Chemie II
Germany
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H42 P2, C7 H8'
_chemical_formula_sum            'C44 H50 P2'
_chemical_formula_weight         640.78

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'
P P 0.2955 0.4335 '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                   9.3576(5)
_cell_length_b                   13.3096(6)
_cell_length_c                   14.9346(8)
_cell_angle_alpha                93.442(4)
_cell_angle_beta                 93.343(4)
_cell_angle_gamma                107.914(4)
_cell_volume                     1760.89(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5288
_cell_measurement_theta_min      4.3810
_cell_measurement_theta_max      76.1830

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.153
_exptl_absorpt_coefficient_mu    1.334
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            14570
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.406
_diffrn_reflns_theta_max         74.992
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7169
_reflns_number_gt                5955
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+0.5684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7169
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.59143(17) 0.78524(12) 0.25691(10) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.65155(17) 0.75019(12) 0.33831(10) 0.0159(3) Uani 1 1 d . . . . .
C3 C 0.58288(18) 0.74386(13) 0.42061(11) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.494743 0.764561 0.424299 0.023 Uiso 1 1 calc R U . . .
C4 C 0.63971(19) 0.70851(14) 0.49605(11) 0.0228(3) Uani 1 1 d . . . . .
H4 H 0.589694 0.704906 0.549882 0.027 Uiso 1 1 calc R U . . .
C5 C 0.76930(19) 0.67822(14) 0.49378(11) 0.0221(3) Uani 1 1 d . . . . .
H5 H 0.809048 0.654744 0.545626 0.027 Uiso 1 1 calc R U . . .
C6 C 0.83879(18) 0.68315(14) 0.41417(11) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.926642 0.661962 0.411298 0.025 Uiso 1 1 calc R U . . .
C7 C 0.78243(18) 0.71849(13) 0.33842(11) 0.0183(3) Uani 1 1 d . . . . .
H7 H 0.833432 0.721452 0.284997 0.022 Uiso 1 1 calc R U . . .
C8 C 0.35186(17) 0.81296(13) 0.13647(11) 0.0177(3) Uani 1 1 d . . . . .
C9 C 0.35265(19) 0.91587(14) 0.12225(12) 0.0226(3) Uani 1 1 d . . . . .
H9 H 0.377369 0.968744 0.171243 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3173(2) 0.94104(16) 0.03639(13) 0.0291(4) Uani 1 1 d . . . . .
H10 H 0.319020 1.011259 0.026600 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2795(2) 0.86355(17) -0.03476(12) 0.0311(4) Uani 1 1 d . . . . .
H11 H 0.255357 0.880849 -0.093327 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2768(2) 0.76080(16) -0.02103(12) 0.0284(4) Uani 1 1 d . . . . .
H12 H 0.249861 0.707815 -0.069978 0.034 Uiso 1 1 calc R U . . .
C13 C 0.31349(19) 0.73551(15) 0.06443(11) 0.0231(3) Uani 1 1 d . . . . .
H13 H 0.312420 0.665314 0.073760 0.028 Uiso 1 1 calc R U . . .
C14 C 0.34669(18) 0.86338(13) 0.32847(11) 0.0181(3) Uani 1 1 d . . . . .
C15 C 0.44418(19) 0.96552(14) 0.35017(11) 0.0214(3) Uani 1 1 d . . . . .
H15 H 0.536068 0.988552 0.322231 0.026 Uiso 1 1 calc R U . . .
C16 C 0.40841(19) 1.03431(14) 0.41242(12) 0.0236(4) Uani 1 1 d . . . . .
H16 H 0.475210 1.104184 0.426244 0.028 Uiso 1 1 calc R U . . .
C17 C 0.2755(2) 1.00095(15) 0.45425(11) 0.0233(4) Uani 1 1 d . . . . .
H17 H 0.250928 1.047887 0.496695 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1788(2) 0.89949(15) 0.43412(12) 0.0250(4) Uani 1 1 d . . . . .
H18 H 0.088146 0.876473 0.463249 0.030 Uiso 1 1 calc R U . . .
C19 C 0.21328(19) 0.83046(14) 0.37135(12) 0.0227(3) Uani 1 1 d . . . . .
H19 H 0.145809 0.760779 0.357661 0.027 Uiso 1 1 calc R U . . .
C20 C 0.27314(18) 0.64588(13) 0.25417(10) 0.0177(3) Uani 1 1 d . . . . .
C21 C 0.11802(18) 0.62430(14) 0.23178(12) 0.0226(3) Uani 1 1 d . . . . .
H21 H 0.081274 0.678391 0.210714 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0185(2) 0.52460(15) 0.24028(12) 0.0262(4) Uani 1 1 d . . . . .
H22 H -0.086444 0.511112 0.226592 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0717(2) 0.44422(14) 0.26875(12) 0.0261(4) Uani 1 1 d . . . . .
H23 H 0.003203 0.376076 0.275108 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2249(2) 0.46368(14) 0.28786(11) 0.0229(3) Uani 1 1 d . . . . .
H24 H 0.261581 0.408237 0.305789 0.027 Uiso 1 1 calc R U . . .
C25 C 0.32540(18) 0.56409(13) 0.28090(11) 0.0186(3) Uani 1 1 d . . . . .
H25 H 0.430264 0.576943 0.294454 0.022 Uiso 1 1 calc R U . . .
C26 C 0.77131(18) 0.74544(13) 0.10716(10) 0.0174(3) Uani 1 1 d . . . . .
H26 H 0.872611 0.749826 0.135744 0.021 Uiso 1 1 calc R U . . .
C27 C 0.66623(19) 0.63200(13) 0.10906(11) 0.0205(3) Uani 1 1 d . . . . .
H27A H 0.563814 0.627901 0.084523 0.025 Uiso 1 1 calc R U . . .
H27B H 0.660027 0.613115 0.172142 0.025 Uiso 1 1 calc R U . . .
C28 C 0.7216(2) 0.55226(14) 0.05391(11) 0.0234(3) Uani 1 1 d . . . . .
H28A H 0.819641 0.551326 0.081908 0.028 Uiso 1 1 calc R U . . .
H28B H 0.648685 0.480427 0.054593 0.028 Uiso 1 1 calc R U . . .
C29 C 0.7394(2) 0.58034(15) -0.04323(12) 0.0263(4) Uani 1 1 d . . . . .
H29A H 0.781937 0.530516 -0.075750 0.032 Uiso 1 1 calc R U . . .
H29B H 0.639334 0.572954 -0.073536 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8428(2) 0.69343(15) -0.04695(12) 0.0276(4) Uani 1 1 d . . . . .
H30A H 0.845974 0.711690 -0.110254 0.033 Uiso 1 1 calc R U . . .
H30B H 0.946248 0.698342 -0.023852 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7881(2) 0.77258(14) 0.00902(11) 0.0224(3) Uani 1 1 d . . . . .
H31A H 0.689707 0.773373 -0.018507 0.027 Uiso 1 1 calc R U . . .
H31B H 0.860699 0.844454 0.007901 0.027 Uiso 1 1 calc R U . . .
C32 C 0.88098(17) 0.93555(13) 0.22987(11) 0.0172(3) Uani 1 1 d . . . . .
H32 H 0.925785 0.891592 0.267687 0.021 Uiso 1 1 calc R U . . .
C33 C 0.99491(18) 0.98847(13) 0.16360(11) 0.0187(3) Uani 1 1 d . . . . .
H33A H 1.022991 0.933320 0.127905 0.022 Uiso 1 1 calc R U . . .
H33B H 0.947439 1.025756 0.121469 0.022 Uiso 1 1 calc R U . . .
C34 C 1.13681(18) 1.06742(14) 0.21226(11) 0.0218(3) Uani 1 1 d . . . . .
H34A H 1.205103 1.102304 0.167281 0.026 Uiso 1 1 calc R U . . .
H34B H 1.190035 1.028928 0.249582 0.026 Uiso 1 1 calc R U . . .
C35 C 1.0998(2) 1.15171(14) 0.27220(12) 0.0240(4) Uani 1 1 d . . . . .
H35A H 1.193475 1.199027 0.305189 0.029 Uiso 1 1 calc R U . . .
H35B H 1.056027 1.195214 0.234404 0.029 Uiso 1 1 calc R U . . .
C36 C 0.98843(19) 1.10004(13) 0.33918(11) 0.0214(3) Uani 1 1 d . . . . .
H36A H 0.960416 1.155517 0.374472 0.026 Uiso 1 1 calc R U . . .
H36B H 1.037129 1.063745 0.381559 0.026 Uiso 1 1 calc R U . . .
C37 C 0.84618(18) 1.01993(13) 0.29175(11) 0.0188(3) Uani 1 1 d . . . . .
H37A H 0.790557 1.057984 0.255672 0.023 Uiso 1 1 calc R U . . .
H37B H 0.780248 0.984548 0.337585 0.023 Uiso 1 1 calc R U . . .
P1_1 P 0.40436(4) 0.77808(3) 0.24605(3) 0.01498(9) Uani 1 1 d . . . . .
P2_1 P 0.70172(4) 0.84752(3) 0.16850(3) 0.01566(9) Uani 1 1 d . . . . .
C1_1 C 0.70439(19) 0.35093(15) 0.37368(12) 0.0248(4) Uani 1 1 d . . . . .
C2_1 C 0.6341(2) 0.41580(15) 0.33092(13) 0.0269(4) Uani 1 1 d . . . . .
H2_1 H 0.644418 0.484271 0.358182 0.032 Uiso 1 1 calc R U . . .
C3_1 C 0.5498(2) 0.38156(15) 0.24932(13) 0.0272(4) Uani 1 1 d . . . . .
H3_1 H 0.503584 0.426844 0.220695 0.033 Uiso 1 1 calc R U . . .
C4_1 C 0.5325(2) 0.28176(16) 0.20938(13) 0.0297(4) Uani 1 1 d . . . . .
H4_1 H 0.473742 0.257984 0.153688 0.036 Uiso 1 1 calc R U . . .
C5_1 C 0.6014(2) 0.21672(16) 0.25094(14) 0.0332(4) Uani 1 1 d . . . . .
H5_1 H 0.590220 0.148107 0.223683 0.040 Uiso 1 1 calc R U . . .
C6_1 C 0.6867(2) 0.25156(15) 0.33243(13) 0.0287(4) Uani 1 1 d . . . . .
H6_1 H 0.733760 0.206334 0.360374 0.034 Uiso 1 1 calc R U . . .
C7_1 C 0.7971(3) 0.38909(18) 0.46201(14) 0.0395(5) Uani 1 1 d . . . . .
H7AA_1 H 0.875177 0.456385 0.455704 0.059 Uiso 0.60(6) 1 calc R U P A 1
H7AB_1 H 0.844683 0.336306 0.479474 0.059 Uiso 0.60(6) 1 calc R U P A 1
H7AC_1 H 0.731861 0.399404 0.508361 0.059 Uiso 0.60(6) 1 calc R U P A 1
H7BA_1 H 0.778386 0.330865 0.501398 0.059 Uiso 0.40(6) 1 calc R U P A 2
H7BB_1 H 0.769084 0.447676 0.490789 0.059 Uiso 0.40(6) 1 calc R U P A 2
H7BC_1 H 0.904251 0.413555 0.451353 0.059 Uiso 0.40(6) 1 calc R U P A 2


_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 1.470(2) . ?
C1 P1_1 1.7211(15) . ?
C1 P2_1 1.8054(16) . ?
C2 C7 1.413(2) . ?
C2 C3 1.415(2) . ?
C3 C4 1.386(2) . ?
C4 C5 1.392(2) . ?
C5 C6 1.383(2) . ?
C6 C7 1.388(2) . ?
C8 C13 1.394(2) . ?
C8 C9 1.396(2) . ?
C8 P1_1 1.8090(16) . ?
C9 C10 1.391(2) . ?
C10 C11 1.385(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.390(2) . ?
C14 C15 1.391(2) . ?
C14 C19 1.397(2) . ?
C14 P1_1 1.8390(16) . ?
C15 C16 1.392(2) . ?
C16 C17 1.385(2) . ?
C17 C18 1.378(3) . ?
C18 C19 1.393(2) . ?
C20 C25 1.393(2) . ?
C20 C21 1.406(2) . ?
C20 P1_1 1.8255(17) . ?
C21 C22 1.385(2) . ?
C22 C23 1.390(3) . ?
C23 C24 1.385(3) . ?
C24 C25 1.391(2) . ?
C26 C27 1.530(2) . ?
C26 C31 1.536(2) . ?
C26 P2_1 1.8904(16) . ?
C27 C28 1.535(2) . ?
C28 C29 1.525(2) . ?
C29 C30 1.525(3) . ?
C30 C31 1.531(2) . ?
C32 C37 1.535(2) . ?
C32 C33 1.535(2) . ?
C32 P2_1 1.8733(16) . ?
C33 C34 1.527(2) . ?
C34 C35 1.528(2) . ?
C35 C36 1.524(2) . ?
C36 C37 1.529(2) . ?
C1_1 C6_1 1.383(3) . ?
C1_1 C2_1 1.397(3) . ?
C1_1 C7_1 1.505(3) . ?
C2_1 C3_1 1.384(3) . ?
C3_1 C4_1 1.381(3) . ?
C4_1 C5_1 1.382(3) . ?
C5_1 C6_1 1.387(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 P1_1 119.35(11) . . ?
C2 C1 P2_1 125.30(11) . . ?
P1_1 C1 P2_1 115.12(9) . . ?
C7 C2 C3 115.40(14) . . ?
C7 C2 C1 121.35(14) . . ?
C3 C2 C1 123.24(14) . . ?
C4 C3 C2 122.30(15) . . ?
C3 C4 C5 120.71(15) . . ?
C6 C5 C4 118.37(15) . . ?
C5 C6 C7 121.18(15) . . ?
C6 C7 C2 122.03(15) . . ?
C13 C8 C9 119.58(15) . . ?
C13 C8 P1_1 118.88(13) . . ?
C9 C8 P1_1 121.52(13) . . ?
C10 C9 C8 120.07(17) . . ?
C11 C10 C9 119.89(18) . . ?
C10 C11 C12 120.42(17) . . ?
C11 C12 C13 119.91(18) . . ?
C12 C13 C8 120.13(17) . . ?
C15 C14 C19 118.80(15) . . ?
C15 C14 P1_1 117.45(12) . . ?
C19 C14 P1_1 123.73(13) . . ?
C14 C15 C16 120.64(16) . . ?
C17 C16 C15 120.04(17) . . ?
C18 C17 C16 119.84(16) . . ?
C17 C18 C19 120.45(16) . . ?
C18 C19 C14 120.21(16) . . ?
C25 C20 C21 118.85(15) . . ?
C25 C20 P1_1 120.54(12) . . ?
C21 C20 P1_1 120.60(13) . . ?
C22 C21 C20 120.35(16) . . ?
C21 C22 C23 120.21(16) . . ?
C24 C23 C22 119.85(16) . . ?
C23 C24 C25 120.28(16) . . ?
C24 C25 C20 120.39(15) . . ?
C27 C26 C31 109.31(13) . . ?
C27 C26 P2_1 113.25(11) . . ?
C31 C26 P2_1 108.32(11) . . ?
C26 C27 C28 111.70(13) . . ?
C29 C28 C27 111.48(14) . . ?
C30 C29 C28 110.93(15) . . ?
C29 C30 C31 111.27(15) . . ?
C30 C31 C26 112.40(14) . . ?
C37 C32 C33 110.29(13) . . ?
C37 C32 P2_1 109.39(10) . . ?
C33 C32 P2_1 110.98(11) . . ?
C34 C33 C32 111.71(13) . . ?
C33 C34 C35 111.72(14) . . ?
C36 C35 C34 110.50(14) . . ?
C35 C36 C37 111.61(14) . . ?
C36 C37 C32 112.56(13) . . ?
C1 P1_1 C8 111.48(7) . . ?
C1 P1_1 C20 114.41(8) . . ?
C8 P1_1 C20 103.89(8) . . ?
C1 P1_1 C14 115.66(8) . . ?
C8 P1_1 C14 105.92(7) . . ?
C20 P1_1 C14 104.41(7) . . ?
C1 P2_1 C32 103.92(7) . . ?
C1 P2_1 C26 108.17(7) . . ?
C32 P2_1 C26 101.05(7) . . ?
C6_1 C1_1 C2_1 118.15(17) . . ?
C6_1 C1_1 C7_1 121.32(17) . . ?
C2_1 C1_1 C7_1 120.53(18) . . ?
C3_1 C2_1 C1_1 120.83(17) . . ?
C4_1 C3_1 C2_1 120.21(17) . . ?
C3_1 C4_1 C5_1 119.58(18) . . ?
C4_1 C5_1 C6_1 120.06(18) . . ?
C1_1 C6_1 C5_1 121.17(17) . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.048



