 
data_IR-039
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C80 H132 Au2 Cl2 O P4' 
_chemical_formula_weight          1698.56

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       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                    10.22661(16)
_cell_length_b                    10.50804(18)
_cell_length_c                    18.1253(3)
_cell_angle_alpha                 86.2203(14)
_cell_angle_beta                  86.1003(13)
_cell_angle_gamma                 79.6142(14)
_cell_volume                      1908.57(6)
_cell_formula_units_Z             1
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used   37657
_cell_measurement_theta_min     4.2560
_cell_measurement_theta_max     76.2900
 
_exptl_crystal_description                plate
_exptl_crystal_colour                     'clear light colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.478          
_exptl_crystal_F_000              872
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max                             0.124
_exptl_crystal_size_mid                             0.082
_exptl_crystal_size_min                             0.041
_exptl_absorpt_coefficient_mu     8.875
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_T_min                     0.481
_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_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             54138
_diffrn_reflns_av_unetI/netI      0.0174
_diffrn_reflns_av_R_equivalents   0.0359
_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        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.447
_diffrn_reflns_theta_max          77.305
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.969
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.969
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.969
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              7845
_reflns_number_gt                 7597
_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     ?
_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)+(0.0245P)²+2.5569P] 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          7845
_refine_ls_number_parameters      490
_refine_ls_number_restraints      30
_refine_ls_R_factor_all           0.0225
_refine_ls_R_factor_gt            0.0217
_refine_ls_wR_factor_ref          0.0558
_refine_ls_wR_factor_gt           0.0554
_refine_ls_goodness_of_fit_ref    1.103
_refine_ls_restrained_S_all       1.104
_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 0.73917(2) 0.06554(2) 0.26663(2) 0.02339(4) Uani 1 1 d . . . . .
Cl1 Cl 0.92051(7) -0.09800(7) 0.25440(5) 0.04328(18) Uani 1 1 d . . . . .
P1 P 0.71042(6) 0.41416(6) 0.19603(3) 0.01905(12) Uani 1 1 d . . . . .
P2 P 0.55677(6) 0.22043(6) 0.27959(3) 0.01885(12) Uani 1 1 d . . . . .
C1 C 0.5610(2) 0.3700(2) 0.22902(13) 0.0199(5) Uani 1 1 d . . . . .
C2A C 0.4248(7) 0.4582(7) 0.2139(4) 0.0177(15) Uani 0.463(6) 1 d . . P A 1
C3A C 0.3635(5) 0.5598(5) 0.2576(3) 0.0214(13) Uani 0.463(6) 1 d . . P A 1
C4A C 0.2371(8) 0.6279(9) 0.2422(6) 0.0232(18) Uani 0.463(6) 1 d . . P A 1
H4A H 0.195984 0.695814 0.272669 0.028 Uiso 0.463(6) 1 calc R U P A 1
C5A C 0.1704(6) 0.5978(5) 0.1831(4) 0.0238(13) Uani 0.463(6) 1 d . . P A 1
H5A H 0.083672 0.643924 0.173963 0.029 Uiso 0.463(6) 1 calc R U P A 1
C6A C 0.2306(6) 0.5005(5) 0.1376(3) 0.0251(14) Uani 0.463(6) 1 d . . P A 1
H6A H 0.186619 0.480301 0.096501 0.030 Uiso 0.463(6) 1 calc R U P A 1
C7A C 0.3565(8) 0.4330(8) 0.1530(5) 0.0215(17) Uani 0.463(6) 1 d . . P A 1
H7A H 0.398195 0.367398 0.121191 0.026 Uiso 0.463(6) 1 calc R U P A 1
C8A C 0.4267(8) 0.6054(8) 0.3200(4) 0.0255(17) Uani 0.463(6) 1 d . . P A 1
H8AA H 0.495483 0.535571 0.338630 0.038 Uiso 0.463(6) 1 calc R U P A 1
H8AB H 0.358962 0.630079 0.359869 0.038 Uiso 0.463(6) 1 calc R U P A 1
H8AC H 0.467194 0.680449 0.302724 0.038 Uiso 0.463(6) 1 calc R U P A 1
C2B C 0.4433(7) 0.4746(7) 0.2429(4) 0.0222(14) Uani 0.537(6) 1 d . . P A 2
C3B C 0.4418(6) 0.5569(6) 0.3019(4) 0.0230(14) Uani 0.537(6) 1 d . . P A 2
H3B H 0.518650 0.547942 0.329685 0.028 Uiso 0.537(6) 1 calc R U P A 2
C4B C 0.3320(5) 0.6503(5) 0.3206(3) 0.0256(12) Uani 0.537(6) 1 d . . P A 2
H4B H 0.334876 0.704313 0.360273 0.031 Uiso 0.537(6) 1 calc R U P A 2
C5B C 0.2187(5) 0.6642(6) 0.2812(4) 0.0280(13) Uani 0.537(6) 1 d . . P A 2
H5B H 0.141806 0.724877 0.295074 0.034 Uiso 0.537(6) 1 calc R U P A 2
C6B C 0.2182(7) 0.5901(7) 0.2223(5) 0.0229(15) Uani 0.537(6) 1 d . . P A 2
H6B H 0.141132 0.603058 0.194339 0.027 Uiso 0.537(6) 1 calc R U P A 2
C7B C 0.3289(5) 0.4941(5) 0.2012(3) 0.0230(12) Uani 0.537(6) 1 d . . P A 2
C8B C 0.3164(8) 0.4207(7) 0.1347(4) 0.0258(15) Uani 0.537(6) 1 d . . P A 2
H8BA H 0.276062 0.480932 0.095499 0.039 Uiso 0.537(6) 1 calc R U P A 2
H8BB H 0.260023 0.355665 0.148144 0.039 Uiso 0.537(6) 1 calc R U P A 2
H8BC H 0.404857 0.377616 0.116811 0.039 Uiso 0.537(6) 1 calc R U P A 2
C9 C 0.6682(2) 0.5790(2) 0.15241(13) 0.0224(5) Uani 1 1 d . . . . .
H9 H 0.600518 0.626942 0.187796 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5975(3) 0.5859(3) 0.07957(14) 0.0270(5) Uani 1 1 d . . . . .
H10A H 0.662713 0.553459 0.039250 0.032 Uiso 1 1 calc R U . . .
H10B H 0.528430 0.530447 0.085058 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5331(3) 0.7258(3) 0.05993(16) 0.0303(6) Uani 1 1 d . . . . .
H11A H 0.489426 0.729485 0.012557 0.036 Uiso 1 1 calc R U . . .
H11B H 0.463714 0.755682 0.098814 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6345(3) 0.8155(3) 0.05284(16) 0.0324(6) Uani 1 1 d . . . . .
H12A H 0.587759 0.906253 0.046414 0.039 Uiso 1 1 calc R U . . .
H12B H 0.694332 0.795659 0.008233 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7171(3) 0.8016(3) 0.12050(18) 0.0347(6) Uani 1 1 d . . . . .
H13A H 0.659871 0.837884 0.163060 0.042 Uiso 1 1 calc R U . . .
H13B H 0.789260 0.852935 0.110819 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7786(3) 0.6612(3) 0.14113(16) 0.0287(5) Uani 1 1 d . . . . .
H14A H 0.826142 0.657251 0.187247 0.034 Uiso 1 1 calc R U . . .
H14B H 0.843674 0.626729 0.101216 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8380(2) 0.4313(2) 0.26106(13) 0.0229(5) Uani 1 1 d . . . . .
H15 H 0.907969 0.468859 0.230135 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7867(3) 0.5300(3) 0.32010(14) 0.0267(5) Uani 1 1 d . . . . .
H16A H 0.737840 0.610474 0.296248 0.032 Uiso 1 1 calc R U . . .
H16B H 0.724384 0.494045 0.356457 0.032 Uiso 1 1 calc R U . . .
C17 C 0.9033(3) 0.5610(3) 0.35985(16) 0.0305(6) Uani 1 1 d . . . . .
H17A H 0.962595 0.601766 0.323849 0.037 Uiso 1 1 calc R U . . .
H17B H 0.869133 0.623469 0.398172 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9824(3) 0.4385(3) 0.39607(17) 0.0362(6) Uani 1 1 d . . . . .
H18A H 0.926119 0.403615 0.436272 0.043 Uiso 1 1 calc R U . . .
H18B H 1.060865 0.460140 0.418304 0.043 Uiso 1 1 calc R U . . .
C19 C 1.0287(3) 0.3354(3) 0.33966(16) 0.0323(6) Uani 1 1 d . . . . .
H19A H 1.072947 0.254754 0.365500 0.039 Uiso 1 1 calc R U . . .
H19B H 1.094669 0.365702 0.303339 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9117(3) 0.3062(3) 0.29847(15) 0.0287(5) Uani 1 1 d . . . . .
H20A H 0.945461 0.242659 0.260650 0.034 Uiso 1 1 calc R U . . .
H20B H 0.849520 0.267968 0.333902 0.034 Uiso 1 1 calc R U . . .
C21 C 0.8064(2) 0.2997(3) 0.13041(14) 0.0244(5) Uani 1 1 d . . . . .
H21 H 0.837409 0.218335 0.160841 0.029 Uiso 1 1 calc R U . . .
C22 C 0.9331(3) 0.3402(3) 0.09330(16) 0.0354(6) Uani 1 1 d . . . . .
H22A H 0.908944 0.419062 0.060589 0.042 Uiso 1 1 calc R U . . .
H22B H 0.989628 0.360524 0.131583 0.042 Uiso 1 1 calc R U . . .
C23 C 1.0104(3) 0.2302(4) 0.04775(19) 0.0475(9) Uani 1 1 d . . . . .
H23A H 1.089880 0.258675 0.022380 0.057 Uiso 1 1 calc R U . . .
H23B H 1.041487 0.154460 0.081522 0.057 Uiso 1 1 calc R U . . .
C24 C 0.9265(3) 0.1898(3) -0.00957(17) 0.0403(7) Uani 1 1 d . . . . .
H24A H 0.978689 0.115930 -0.035874 0.048 Uiso 1 1 calc R U . . .
H24B H 0.902590 0.262686 -0.046456 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8006(3) 0.1511(3) 0.02722(17) 0.0351(6) Uani 1 1 d . . . . .
H25A H 0.824356 0.072826 0.060415 0.042 Uiso 1 1 calc R U . . .
H25B H 0.744671 0.129804 -0.011105 0.042 Uiso 1 1 calc R U . . .
C26 C 0.7217(3) 0.2612(3) 0.07200(15) 0.0274(5) Uani 1 1 d . . . . .
H26A H 0.692085 0.337199 0.038149 0.033 Uiso 1 1 calc R U . . .
H26B H 0.641487 0.233081 0.096683 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5230(2) 0.2557(3) 0.37942(13) 0.0241(5) Uani 1 1 d . . . . .
H27 H 0.572001 0.327944 0.386267 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3768(3) 0.3098(3) 0.40310(14) 0.0269(5) Uani 1 1 d . . . . .
H28A H 0.341163 0.381814 0.367943 0.032 Uiso 1 1 calc R U . . .
H28B H 0.322552 0.240987 0.401865 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3670(3) 0.3588(3) 0.48153(15) 0.0334(6) Uani 1 1 d . . . . .
H29A H 0.415482 0.432250 0.481759 0.040 Uiso 1 1 calc R U . . .
H29B H 0.272467 0.390413 0.496611 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4258(3) 0.2512(3) 0.53674(15) 0.0365(6) Uani 1 1 d . . . . .
H30A H 0.371722 0.181571 0.540252 0.044 Uiso 1 1 calc R U . . .
H30B H 0.422904 0.286185 0.586331 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5696(3) 0.1952(3) 0.51279(15) 0.0334(6) Uani 1 1 d . . . . .
H31A H 0.625371 0.262587 0.514673 0.040 Uiso 1 1 calc R U . . .
H31B H 0.603747 0.122362 0.547830 0.040 Uiso 1 1 calc R U . . .
C32 C 0.5811(3) 0.1471(3) 0.43467(15) 0.0298(6) Uani 1 1 d . . . . .
H32A H 0.532767 0.073644 0.433758 0.036 Uiso 1 1 calc R U . . .
H32B H 0.675891 0.115686 0.420076 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4139(2) 0.1512(2) 0.25275(13) 0.0210(5) Uani 1 1 d . . . . .
H33 H 0.333477 0.221319 0.253589 0.025 Uiso 1 1 calc R U . . .
C34 C 0.4376(2) 0.1033(2) 0.17398(13) 0.0233(5) Uani 1 1 d . . . . .
H34A H 0.457372 0.174992 0.139238 0.028 Uiso 1 1 calc R U . . .
H34B H 0.515879 0.032469 0.172193 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3168(3) 0.0544(3) 0.14966(15) 0.0283(5) Uani 1 1 d . . . . .
H35A H 0.240515 0.127160 0.147288 0.034 Uiso 1 1 calc R U . . .
H35B H 0.336515 0.021670 0.099400 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2792(3) -0.0531(3) 0.20260(15) 0.0321(6) Uani 1 1 d . . . . .
H36A H 0.349968 -0.130752 0.199656 0.039 Uiso 1 1 calc R U . . .
H36B H 0.195524 -0.076783 0.187949 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2605(3) -0.0101(3) 0.28202(16) 0.0335(6) Uani 1 1 d . . . . .
H37A H 0.243306 -0.083803 0.315930 0.040 Uiso 1 1 calc R U . . .
H37B H 0.181957 0.060080 0.286292 0.040 Uiso 1 1 calc R U . . .
C38 C 0.3830(3) 0.0382(3) 0.30512(14) 0.0267(5) Uani 1 1 d . . . . .
H38A H 0.460479 -0.033530 0.304168 0.032 Uiso 1 1 calc R U . . .
H38B H 0.367059 0.066955 0.356388 0.032 Uiso 1 1 calc R U . . .
O1_1 O 0.8534(6) -0.0418(7) 0.5328(3) 0.0697(15) Uani 0.5 1 d . . P B -1
C1_1 C 0.9115(9) -0.1334(9) 0.4768(4) 0.0604(18) Uani 0.5 1 d . . P B -1
H1A_1 H 0.895593 -0.221286 0.493347 0.072 Uiso 0.5 1 calc R U P B -1
H1AB_1 H 0.867499 -0.108169 0.429714 0.072 Uiso 0.5 1 calc R U P B -1
C2_1 C 1.0490(12) -0.1356(14) 0.4648(8) 0.097(3) Uani 0.5 1 d . . P B -1
H2A_1 H 1.081078 -0.152966 0.413058 0.116 Uiso 0.5 1 calc R U P B -1
H2AB_1 H 1.101846 -0.198163 0.499384 0.116 Uiso 0.5 1 calc R U P B -1
C3_1 C 1.0466(15) 0.0241(18) 0.4850(11) 0.118(5) Uani 0.5 1 d . . P B -1
H3A_1 H 1.128647 0.033461 0.508509 0.142 Uiso 0.5 1 calc R U P B -1
H3AB_1 H 1.036476 0.082535 0.439824 0.142 Uiso 0.5 1 calc R U P B -1
C4_1 C 0.9369(15) 0.0487(19) 0.5333(11) 0.107(5) Uani 0.5 1 d . . P B -1
H4A_1 H 0.885900 0.135707 0.520263 0.128 Uiso 0.5 1 calc R U P B -1
H4AB_1 H 0.966791 0.049786 0.584012 0.128 Uiso 0.5 1 calc R U P B -1
 
 
_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 2.2539(6) . ?
Au1 Cl1 2.2993(7) . ?
P1 C1 1.733(2) . ?
P1 C9 1.847(3) . ?
P1 C21 1.852(2) . ?
P1 C15 1.856(2) . ?
P2 C1 1.772(2) . ?
P2 C33 1.851(2) . ?
P2 C27 1.868(3) . ?
C1 C2B 1.496(7) . ?
C1 C2A 1.558(7) . ?
C2A C3A 1.401(9) . ?
C2A C7A 1.410(12) . ?
C3A C4A 1.396(10) . ?
C3A C8A 1.486(9) . ?
C4A C5A 1.392(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.386(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.390(9) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C2B C7B 1.413(8) . ?
C2B C3B 1.416(11) . ?
C3B C4B 1.390(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.383(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.362(9) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.424(9) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.498(8) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9 C14 1.536(3) . ?
C9 C10 1.539(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.528(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.516(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.520(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.533(4) . ?
C15 C16 1.540(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.528(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.526(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.529(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.539(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.531(3) . ?
C21 C22 1.534(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.534(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.518(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.531(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.531(4) . ?
C27 C28 1.543(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.534(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.526(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.535(3) . ?
C33 C38 1.535(3) . ?
C33 H33 1.0000 . ?
C34 C35 1.523(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.520(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.527(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.527(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O1_1 C4_1 1.388(16) . ?
O1_1 C1_1 1.467(10) . ?
C1_1 C2_1 1.405(14) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 C3_1 1.74(2) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 C4_1 1.373(17) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 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 177.94(3) . . ?
C1 P1 C9 106.35(11) . . ?
C1 P1 C21 112.95(12) . . ?
C9 P1 C21 111.58(12) . . ?
C1 P1 C15 120.45(11) . . ?
C9 P1 C15 102.98(11) . . ?
C21 P1 C15 102.13(11) . . ?
C1 P2 C33 109.51(11) . . ?
C1 P2 C27 107.47(11) . . ?
C33 P2 C27 106.21(11) . . ?
C1 P2 Au1 116.61(8) . . ?
C33 P2 Au1 106.98(8) . . ?
C27 P2 Au1 109.59(8) . . ?
C2B C1 P1 118.5(3) . . ?
C2A C1 P1 121.6(3) . . ?
C2B C1 P2 115.7(3) . . ?
C2A C1 P2 117.2(3) . . ?
P1 C1 P2 121.24(14) . . ?
C3A C2A C7A 117.3(6) . . ?
C3A C2A C1 124.6(6) . . ?
C7A C2A C1 118.1(6) . . ?
C4A C3A C2A 120.2(7) . . ?
C4A C3A C8A 115.8(7) . . ?
C2A C3A C8A 124.0(6) . . ?
C5A C4A C3A 121.1(8) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C6A C5A C4A 119.9(6) . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A H5A 120.1 . . ?
C5A C6A C7A 118.9(6) . . ?
C5A C6A H6A 120.6 . . ?
C7A C6A H6A 120.6 . . ?
C6A C7A C2A 122.6(7) . . ?
C6A C7A H7A 118.7 . . ?
C2A C7A H7A 118.7 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C2B C3B 117.0(6) . . ?
C7B C2B C1 123.2(6) . . ?
C3B C2B C1 119.8(5) . . ?
C4B C3B C2B 122.5(6) . . ?
C4B C3B H3B 118.7 . . ?
C2B C3B H3B 118.7 . . ?
C5B C4B C3B 119.6(5) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C6B C5B C4B 119.5(6) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
C5B C6B C7B 122.3(7) . . ?
C5B C6B H6B 118.8 . . ?
C7B C6B H6B 118.8 . . ?
C2B C7B C6B 118.8(6) . . ?
C2B C7B C8B 124.1(5) . . ?
C6B C7B C8B 117.1(5) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C14 C9 C10 108.5(2) . . ?
C14 C9 P1 118.02(17) . . ?
C10 C9 P1 114.39(18) . . ?
C14 C9 H9 104.9 . . ?
C10 C9 H9 104.9 . . ?
P1 C9 H9 104.9 . . ?
C11 C10 C9 109.9(2) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 111.7(2) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 111.7(2) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 113.2(2) . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C9 109.4(2) . . ?
C13 C14 H14A 109.8 . . ?
C9 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C9 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C20 C15 C16 109.4(2) . . ?
C20 C15 P1 116.89(18) . . ?
C16 C15 P1 113.42(17) . . ?
C20 C15 H15 105.4 . . ?
C16 C15 H15 105.4 . . ?
P1 C15 H15 105.4 . . ?
C17 C16 C15 110.1(2) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 111.0(2) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 111.2(2) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 111.7(2) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C15 C20 C19 110.0(2) . . ?
C15 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C15 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C26 C21 C22 110.1(2) . . ?
C26 C21 P1 113.43(17) . . ?
C22 C21 P1 115.54(19) . . ?
C26 C21 H21 105.6 . . ?
C22 C21 H21 105.6 . . ?
P1 C21 H21 105.6 . . ?
C23 C22 C21 109.8(3) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 112.3(2) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 110.5(2) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 110.7(2) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C21 C26 C25 111.1(2) . . ?
C21 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C21 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C32 C27 C28 110.2(2) . . ?
C32 C27 P2 115.52(18) . . ?
C28 C27 P2 115.76(17) . . ?
C32 C27 H27 104.6 . . ?
C28 C27 H27 104.6 . . ?
P2 C27 H27 104.6 . . ?
C29 C28 C27 110.4(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 110.9(2) . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C31 110.8(2) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 111.7(2) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C27 110.7(2) . . ?
C31 C32 H32A 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C38 108.1(2) . . ?
C34 C33 P2 111.15(16) . . ?
C38 C33 P2 113.33(17) . . ?
C34 C33 H33 108.0 . . ?
C38 C33 H33 108.0 . . ?
P2 C33 H33 108.0 . . ?
C35 C34 C33 111.4(2) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 111.6(2) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 110.8(2) . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
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 110.6(2) . . ?
C37 C38 H38A 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C4_1 O1_1 C1_1 106.8(8) . . ?
C2_1 C1_1 O1_1 111.1(9) . . ?
C2_1 C1_1 H1A_1 109.4 . . ?
O1_1 C1_1 H1A_1 109.4 . . ?
C2_1 C1_1 H1AB_1 109.4 . . ?
O1_1 C1_1 H1AB_1 109.4 . . ?
H1A_1 C1_1 H1AB_1 108.0 . . ?
C1_1 C2_1 C3_1 96.7(10) . . ?
C1_1 C2_1 H2A_1 112.4 . . ?
C3_1 C2_1 H2A_1 112.4 . . ?
C1_1 C2_1 H2AB_1 112.4 . . ?
C3_1 C2_1 H2AB_1 112.4 . . ?
H2A_1 C2_1 H2AB_1 110.0 . . ?
C4_1 C3_1 C2_1 102.5(13) . . ?
C4_1 C3_1 H3A_1 111.3 . . ?
C2_1 C3_1 H3A_1 111.3 . . ?
C4_1 C3_1 H3AB_1 111.3 . . ?
C2_1 C3_1 H3AB_1 111.3 . . ?
H3A_1 C3_1 H3AB_1 109.2 . . ?
C3_1 C4_1 O1_1 113.2(17) . . ?
C3_1 C4_1 H4A_1 108.9 . . ?
O1_1 C4_1 H4A_1 108.9 . . ?
C3_1 C4_1 H4AB_1 108.9 . . ?
O1_1 C4_1 H4AB_1 108.9 . . ?
H4A_1 C4_1 H4AB_1 107.7 . . ?
 
_refine_diff_density_max    0.624
_refine_diff_density_min   -1.292
_refine_diff_density_rms    0.077



